# Supplementary Information (SI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2362317'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Cu3 N O2, 0.222(C H4 O)'
_chemical_formula_sum            'C18.67 H24.67 Cu3 N O2.67'
_chemical_formula_weight         496.35
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      trigonal
_space_group_IT_number           150
_space_group_name_H-M_alt        'P 3 2 1'
_space_group_name_Hall           'P 3 2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'-x, -x+y, -z'
'x-y, -y, -z'

_cell_length_a                   13.067(3)
_cell_length_b                   13.067(3)
_cell_length_c                   13.365(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1976.3(11)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    3611
_cell_measurement_temperature    291.15
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      3.05
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.795
_exptl_absorpt_coefficient_mu    2.410
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5581
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0680 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.7489.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             756
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8221
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.025
_diffrn_reflns_theta_max         25.025
_diffrn_reflns_theta_min         3.048
_diffrn_ambient_temperature      291.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1734
_reflns_number_total             2324
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.686
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.48(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2324
_refine_ls_number_restraints     201
_refine_ls_R_factor_all          0.0879
_refine_ls_R_factor_gt           0.0570
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+5.4318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1457
_refine_ls_wR_factor_ref         0.1768
_refine_special_details          
'Refined as a 2-component inversion twin.,Twin,SQUEEZE'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.52(9)
 0.48(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3. Restrained distances
 O3-C1
 1.4 with sigma of 0.02
 C11-C14 = C11-C13
 1.55 with sigma of 0.02
 C14A-C11 = C12A-C11 = C13A-C11
 1.54 with sigma of 0.02
 C12-C11 = C11-C10
 1.54 with sigma of 0.02
 C12-C14 = C12-C13
 2.52 with sigma of 0.04
 C12A-C13A
 2.55 with sigma of 0.04
 C12A-C14A
 2.55 with sigma of 0.04
 C12-C10
 2.56 with sigma of 0.04
 C14A-C13A
 2.55 with sigma of 0.04
 C12-C11 \\sim C12A-C11
 with sigma of 0.02
 C10-C14 \\sim C10-C13 \\sim C14-C13
 with sigma of 0.04
 C11-C10 \\sim C11-C14 \\sim C11-C13 \\sim C11-C12
 with sigma of 0.02
 C12-C10 \\sim C12-C14 \\sim C12-C13
 with sigma of 0.04
 C11-C13 \\sim C11-C13A
 with sigma of 0.02
 C11-C14 \\sim C11-C14A
 with sigma of 0.02
4. Rigid bond restraints
 C2, C11, C10, C14A, C13A, C12A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O3, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, N4, C7, C8, C6, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C12 \\sim C11 \\sim C10 \\sim C14 \\sim C13: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C2) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C14A)
\\sim Ueq, Uanis(C13A) \\sim Ueq, Uanis(C12A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(N4) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C12, C11, C10, C14, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(C14A)=Sof(H14D)=Sof(H14E)=Sof(H14F)=Sof(C13A)=Sof(H13D)=Sof(H13E)=
 Sof(H13F)=Sof(C12A)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(1)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Fixed Sof: C1(0.333333) H1A(0.333333) H1B(0.333333) H1C(0.333333)
 O3(0.333333) H3(0.333333)
8.a Riding coordinates:
 C1(H1A,H1B,H1C)
8.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C12A(H12D,H12E,H12F)
8.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5)
8.d Tetrahedral OH refined with riding coordinates:
 O3(H3)
8.e Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C14(H14A,H14B,H14C), C14A(H14D,H14E,H14F), C13A(H13D,
 H13E,H13F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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 0.02046(12) 0.12679(12) 0.10702(13) 0.0576(5) Uani 1 1 d . . . . .
Cu3 Cu 0.19989(13) 0.19989(13) 0.0000 0.0585(7) Uani 1 2 d S T P . .
O9 O 0.7581(8) 0.6986(8) -0.0686(8) 0.070(2) Uani 1 1 d . U . . .
N4 N 0.3560(11) 0.3560(11) 0.0000 0.062(4) Uani 1 2 d S TU P . .
C7 C 0.5699(12) 0.5699(12) 0.0000 0.047(3) Uani 1 2 d S TU P . .
C8 C 0.6844(13) 0.6844(13) 0.0000 0.054(4) Uani 1 2 d S TU P . .
C6 C 0.4776(13) 0.5500(13) 0.0575(13) 0.079(4) Uani 1 1 d . U . . .
H6 H 0.4842 0.6095 0.0998 0.095 Uiso 1 1 calc R U . . .
C5 C 0.3741(13) 0.4444(14) 0.0557(12) 0.084(5) Uani 1 1 d . U . . .
H5 H 0.3130 0.4356 0.0971 0.101 Uiso 1 1 calc R U . . .
C2 C 0.1809(9) 0.1534(9) 0.1443(9) 0.044(2) Uani 1 1 d . U . . .
C12 C 0.352(3) 0.289(3) 0.354(2) 0.139(11) Uani 0.62(3) 1 d D U P A 1
H12A H 0.4136 0.3525 0.3162 0.209 Uiso 0.62(3) 1 calc R U P A 1
H12B H 0.3799 0.2884 0.4202 0.209 Uiso 0.62(3) 1 calc R U P A 1
H12C H 0.2848 0.3004 0.3578 0.209 Uiso 0.62(3) 1 calc R U P A 1
C11 C 0.3160(17) 0.1714(19) 0.3022(13) 0.120(5) Uani 1 1 d D U . . .
C10 C 0.2343(13) 0.1516(13) 0.2147(10) 0.070(4) Uani 1 1 d D U . . .
C14 C 0.244(4) 0.067(3) 0.372(3) 0.163(13) Uani 0.62(3) 1 d D U P A 1
H14A H 0.2785 0.0851 0.4378 0.245 Uiso 0.62(3) 1 calc R U P A 1
H14B H 0.2452 -0.0019 0.3470 0.245 Uiso 0.62(3) 1 calc R U P A 1
H14C H 0.1643 0.0507 0.3753 0.245 Uiso 0.62(3) 1 calc R U P A 1
C13 C 0.426(3) 0.172(4) 0.260(2) 0.138(11) Uani 0.62(3) 1 d D U P A 1
H13A H 0.4795 0.1840 0.3139 0.208 Uiso 0.62(3) 1 calc R U P A 1
H13B H 0.4021 0.0970 0.2289 0.208 Uiso 0.62(3) 1 calc R U P A 1
H13C H 0.4636 0.2339 0.2120 0.208 Uiso 0.62(3) 1 calc R U P A 1
C1 C 0.293(13) 0.626(8) 0.398(7) 0.21(4) Uani 0.3333 1 d D U P B -1
H1A H 0.2688 0.6055 0.4665 0.318 Uiso 0.3333 1 d R U P B -1
H1B H 0.2658 0.6774 0.3738 0.318 Uiso 0.3333 1 d R U P B -1
H1C H 0.3780 0.6666 0.3947 0.318 Uiso 0.3333 1 d R U P B -1
O3 O 0.266(7) 0.546(6) 0.318(5) 0.20(3) Uani 0.3333 1 d D U P B -1
H3 H 0.2898 0.5002 0.3313 0.297 Uiso 0.3333 1 calc R U P B -1
C14A C 0.328(5) 0.061(4) 0.311(4) 0.129(15) Uani 0.38(3) 1 d D U P A 2
H14D H 0.3690 0.0647 0.3716 0.193 Uiso 0.38(3) 1 calc R U P A 2
H14E H 0.3714 0.0569 0.2546 0.193 Uiso 0.38(3) 1 calc R U P A 2
H14F H 0.2507 -0.0082 0.3120 0.193 Uiso 0.38(3) 1 calc R U P A 2
C13A C 0.432(4) 0.286(4) 0.283(5) 0.152(16) Uani 0.38(3) 1 d D U P A 2
H13D H 0.4460 0.3412 0.3359 0.229 Uiso 0.38(3) 1 calc R U P A 2
H13E H 0.4272 0.3195 0.2203 0.229 Uiso 0.38(3) 1 calc R U P A 2
H13F H 0.4959 0.2697 0.2803 0.229 Uiso 0.38(3) 1 calc R U P A 2
C12A C 0.246(5) 0.174(6) 0.393(3) 0.148(17) Uani 0.38(3) 1 d D U P A 2
H12D H 0.2920 0.1865 0.4526 0.222 Uiso 0.38(3) 1 calc R U P A 2
H12E H 0.2293 0.2373 0.3855 0.222 Uiso 0.38(3) 1 calc R U P A 2
H12F H 0.1735 0.1003 0.3979 0.222 Uiso 0.38(3) 1 calc R U P 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 Cu1 2.668(3) 3 ?
Cu1 Cu1 2.898(4) 5 ?
Cu1 Cu1 2.668(3) 2 ?
Cu1 Cu3 2.4932(19) . ?
Cu1 Cu3 2.883(2) 2 ?
Cu1 O9 2.136(8) 6_565 ?
Cu1 C2 2.036(10) 2 ?
Cu1 C2 2.009(11) . ?
Cu1 C10 2.482(14) 2 ?
Cu3 Cu1 2.883(2) 5 ?
Cu3 Cu1 2.883(2) 3 ?
Cu3 Cu1 2.4932(19) 4 ?
Cu3 N4 2.040(15) . ?
Cu3 C2 2.000(12) . ?
Cu3 C2 2.000(12) 4 ?
O9 Cu1 2.136(8) 6_665 ?
O9 C8 1.274(12) . ?
N4 C5 1.293(17) . ?
N4 C5 1.293(17) 4 ?
C7 C8 1.50(2) . ?
C7 C6 1.342(17) 4 ?
C7 C6 1.342(17) . ?
C8 O9 1.274(12) 4 ?
C6 H6 0.9300 . ?
C6 C5 1.37(2) . ?
C5 H5 0.9300 . ?
C2 Cu1 2.036(10) 3 ?
C2 C10 1.178(16) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C11 1.530(15) . ?
C11 C10 1.516(14) . ?
C11 C14 1.532(16) . ?
C11 C13 1.536(16) . ?
C11 C14A 1.533(16) . ?
C11 C13A 1.529(16) . ?
C11 C12A 1.529(16) . ?
C10 Cu1 2.482(14) 3 ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C1 H1A 0.9596 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9601 . ?
C1 O3 1.41(3) . ?
O3 H3 0.8200 . ?
C14A H14D 0.9600 . ?
C14A H14E 0.9600 . ?
C14A H14F 0.9600 . ?
C13A H13D 0.9600 . ?
C13A H13E 0.9600 . ?
C13A H13F 0.9600 . ?
C12A H12D 0.9600 . ?
C12A H12E 0.9600 . ?
C12A H12F 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
Cu1 Cu1 Cu1 60.0 2 3 ?
Cu1 Cu1 Cu1 93.336(12) 3 5 ?
Cu1 Cu1 Cu1 84.27(4) 2 5 ?
Cu1 Cu1 Cu3 104.17(5) 3 2 ?
Cu1 Cu1 Cu3 53.20(5) 2 2 ?
Cu3 Cu1 Cu1 51.10(5) 2 5 ?
Cu3 Cu1 Cu1 67.81(6) . 3 ?
Cu3 Cu1 Cu1 116.14(6) . 2 ?
Cu3 Cu1 Cu1 64.14(6) . 5 ?
Cu3 Cu1 Cu3 114.41(8) . 2 ?
O9 Cu1 Cu1 143.9(3) 6_565 3 ?
O9 Cu1 Cu1 150.4(3) 6_565 2 ?
O9 Cu1 Cu1 78.2(3) 6_565 5 ?
O9 Cu1 Cu3 77.1(3) 6_565 . ?
O9 Cu1 Cu3 97.5(3) 6_565 2 ?
O9 Cu1 C10 95.3(5) 6_565 2 ?
C2 Cu1 Cu1 106.1(3) 2 3 ?
C2 Cu1 Cu1 112.9(3) . 5 ?
C2 Cu1 Cu1 49.2(3) . 3 ?
C2 Cu1 Cu1 95.0(3) 2 5 ?
C2 Cu1 Cu1 48.3(3) 2 2 ?
C2 Cu1 Cu1 107.0(3) . 2 ?
C2 Cu1 Cu3 43.9(3) 2 2 ?
C2 Cu1 Cu3 51.4(3) . . ?
C2 Cu1 Cu3 151.5(3) . 2 ?
C2 Cu1 Cu3 157.0(3) 2 . ?
C2 Cu1 O9 109.5(4) 2 6_565 ?
C2 Cu1 O9 101.8(4) . 6_565 ?
C2 Cu1 C2 141.7(6) . 2 ?
C2 Cu1 C10 28.1(4) 2 2 ?
C2 Cu1 C10 129.9(5) . 2 ?
C10 Cu1 Cu1 116.5(3) 2 5 ?
C10 Cu1 Cu1 119.4(3) 2 3 ?
C10 Cu1 Cu1 71.5(3) 2 2 ?
C10 Cu1 Cu3 172.1(3) 2 . ?
C10 Cu1 Cu3 68.0(3) 2 2 ?
Cu1 Cu3 Cu1 89.30(8) 5 3 ?
Cu1 Cu3 Cu1 64.76(7) 4 3 ?
Cu1 Cu3 Cu1 97.13(9) 4 . ?
Cu1 Cu3 Cu1 64.76(7) . 5 ?
Cu1 Cu3 Cu1 58.99(7) 4 5 ?
Cu1 Cu3 Cu1 58.98(7) . 3 ?
N4 Cu3 Cu1 135.35(4) . 3 ?
N4 Cu3 Cu1 135.35(4) . 5 ?
N4 Cu3 Cu1 131.44(5) . 4 ?
N4 Cu3 Cu1 131.44(5) . . ?
C2 Cu3 Cu1 109.7(3) . 4 ?
C2 Cu3 Cu1 109.7(3) 4 . ?
C2 Cu3 Cu1 44.9(3) . 3 ?
C2 Cu3 Cu1 44.9(3) 4 5 ?
C2 Cu3 Cu1 113.8(3) 4 3 ?
C2 Cu3 Cu1 113.8(3) . 5 ?
C2 Cu3 Cu1 51.7(3) 4 4 ?
C2 Cu3 Cu1 51.7(3) . . ?
C2 Cu3 N4 102.4(3) 4 . ?
C2 Cu3 N4 102.4(3) . . ?
C2 Cu3 C2 155.3(6) . 4 ?
C8 O9 Cu1 119.4(9) . 6_665 ?
C5 N4 Cu3 122.6(8) 4 . ?
C5 N4 Cu3 122.6(8) . . ?
C5 N4 C5 114.9(17) 4 . ?
C6 C7 C8 123.2(9) . . ?
C6 C7 C8 123.2(9) 4 . ?
C6 C7 C6 113.7(17) . 4 ?
O9 C8 O9 126.4(17) . 4 ?
O9 C8 C7 116.8(8) . . ?
O9 C8 C7 116.8(8) 4 . ?
C7 C6 H6 119.1 . . ?
C7 C6 C5 121.7(15) . . ?
C5 C6 H6 119.1 . . ?
N4 C5 C6 124.0(15) . . ?
N4 C5 H5 118.0 . . ?
C6 C5 H5 118.0 . . ?
Cu1 C2 Cu1 82.6(4) . 3 ?
Cu3 C2 Cu1 91.2(5) . 3 ?
Cu3 C2 Cu1 76.9(4) . . ?
C10 C2 Cu1 140.5(11) . . ?
C10 C2 Cu1 97.5(10) . 3 ?
C10 C2 Cu3 142.3(11) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
C12 C11 C14 111.5(19) . . ?
C12 C11 C13 110.3(18) . . ?
C10 C11 C12 110.9(15) . . ?
C10 C11 C14 104.7(17) . . ?
C10 C11 C13 107.2(16) . . ?
C10 C11 C14A 107(2) . . ?
C10 C11 C13A 108(3) . . ?
C10 C11 C12A 104(3) . . ?
C14 C11 C13 112(2) . . ?
C13A C11 C14A 115(3) . . ?
C12A C11 C14A 108(3) . . ?
C12A C11 C13A 115(3) . . ?
C2 C10 Cu1 54.4(8) . 3 ?
C2 C10 C11 170.3(16) . . ?
C11 C10 Cu1 134.4(12) . 3 ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C1 H1A 125.5 . . ?
O3 C1 H1B 102.4 . . ?
O3 C1 H1C 99.5 . . ?
C1 O3 H3 109.5 . . ?
C11 C14A H14D 109.5 . . ?
C11 C14A H14E 109.5 . . ?
C11 C14A H14F 109.5 . . ?
H14D C14A H14E 109.5 . . ?
H14D C14A H14F 109.5 . . ?
H14E C14A H14F 109.5 . . ?
C11 C13A H13D 109.5 . . ?
C11 C13A H13E 109.5 . . ?
C11 C13A H13F 109.5 . . ?
H13D C13A H13E 109.5 . . ?
H13D C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C11 C12A H12D 109.5 . . ?
C11 C12A H12E 109.5 . . ?
C11 C12A H12F 109.5 . . ?
H12D C12A H12E 109.5 . . ?
H12D C12A H12F 109.5 . . ?
H12E C12A H12F 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
Cu1 O9 C8 O9 -20.8(4) 6_665 . . 4 ?
Cu1 O9 C8 C7 159.2(4) 6_665 . . . ?
Cu1 C2 C10 Cu1 87.4(14) . . . 3 ?
Cu3 N4 C5 C6 179.9(14) . . . . ?
Cu3 C2 C10 Cu1 -101.8(16) . . . 3 ?
C7 C6 C5 N4 0(3) . . . . ?
C8 C7 C6 C5 179.9(14) . . . . ?
C6 C7 C8 O9 10.5(11) . . . 4 ?
C6 C7 C8 O9 -169.5(11) 4 . . 4 ?
C6 C7 C8 O9 -169.5(11) . . . . ?
C6 C7 C8 O9 10.5(11) 4 . . . ?
C6 C7 C6 C5 -0.1(14) 4 . . . ?
C5 N4 C5 C6 -0.1(15) 4 . . . ?
C12 C11 C10 Cu1 -167.7(18) . . . 3 ?
C14 C11 C10 Cu1 -47(3) . . . 3 ?
C13 C11 C10 Cu1 72(2) . . . 3 ?
C14A C11 C10 Cu1 9(3) . . . 3 ?
C13A C11 C10 Cu1 133(3) . . . 3 ?
C12A C11 C10 Cu1 -105(3) . . . 3 ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.52(9)
2 0.48(9)

_vrf_PLAT341_1a                  
;
PROBLEM:  Low Bond Precision on C-C Bonds ............... 0.022 Ang.
RESPONSE: We diffracted the crystal structure at room temperature, so its 
the C-C bond precision is a bit low.
;
####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2362322'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H43 Cu6 F6 N O4'
_chemical_formula_sum            'C39 H43 Cu6 F6 N O4'
_chemical_formula_weight         1084.98
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.6843(10)
_cell_length_b                   14.1427(9)
_cell_length_c                   14.7359(10)
_cell_angle_alpha                115.220(3)
_cell_angle_beta                 97.199(2)
_cell_angle_gamma                111.483(2)
_cell_volume                     2097.4(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.52
_cell_measurement_theta_min      2.59
_shelx_estimated_absorpt_T_max   0.580
_shelx_estimated_absorpt_T_min   0.580
_exptl_absorpt_coefficient_mu    3.053
_exptl_absorpt_correction_T_max  0.7030
_exptl_absorpt_correction_T_min  0.5807
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1622 before and 0.1122 after correction.
The Ratio of minimum to maximum transmission is 0.8260.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0802
_diffrn_reflns_Laue_measured_fraction_full 0.893
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19018
_diffrn_reflns_point_group_measured_fraction_full 0.893
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         1.621
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6082
_reflns_number_total             6855
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.625
_refine_diff_density_min         -2.020
_refine_diff_density_rms         0.403
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         6855
_refine_ls_number_restraints     187
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1275
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.3000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3268
_refine_ls_wR_factor_ref         0.3380
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F00G-C01B \\sim F00H-C01B
 with sigma of 0.02
 F00U-C01B \\sim F00V-C01B
 with sigma of 0.02
 F01A-C01B \\sim F01B-C01B
 with sigma of 0.02
3. Rigid bond restraints
 C00J, C00S, C010, C014, C01H, C01J
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O008, F009, O00A, F00C, F00E, F00G, C00H, C00Q, C00R, F00U, F01A, C01B, C01C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O008, F009, O00A, F00C, F00E, C00H, C00Q, C00R, C01B, C01C, F00H, F00V, F01B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C00J) \\sim Ueq, Uanis(C00S) \\sim Ueq, Uanis(C010) \\sim Ueq,
Uanis(C014) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01J) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq, Uanis(F009) \\sim Ueq, Uanis(O00A) \\sim Ueq,
Uanis(F00C) \\sim Ueq, Uanis(F00E) \\sim Ueq, Uanis(F00G) \\sim Ueq,
Uanis(C00H) \\sim Ueq, Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq,
Uanis(F00U) \\sim Ueq, Uanis(F01A) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01C) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq, Uanis(F009) \\sim Ueq, Uanis(O00A) \\sim Ueq,
Uanis(F00C) \\sim Ueq, Uanis(F00E) \\sim Ueq, Uanis(C00H) \\sim Ueq,
Uanis(C00Q) \\sim Ueq, Uanis(C00R) \\sim Ueq, Uanis(C01B) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(F00H) \\sim Ueq, Uanis(F00V) \\sim Ueq,
Uanis(F01B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(F01A) \\sim Ueq, Uanis(F00G) \\sim Ueq, Uanis(F00U) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
5. Others
 Sof(F00H)=Sof(F00V)=Sof(F01B)=1-FVAR(1)
 Sof(F00G)=Sof(F00U)=Sof(F01A)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C00H(H00H), C00M(H00M), C00O(H00O), C00W(H00W), C012(H012), C013(H013),
 C016(H016)
6.b Idealised Me refined as rotating group:
 C00V(H00A,H00B,H00C), C010(H01A,H01B,H01C), C011(H01D,H01E,H01F), C018(H01G,
 H01H,H01I), C01D(H01J,H01K,H01L), C01E(H01M,H01N,H01O), C01F(H01P,H01Q,H01R),
 C01G(H01S,H01T,H01U), C01H(H01V,H01W,H01X), C01I(H01Y,H,HA), C01J(H01Z,HB,HC),
 C01K(H01,HD,HE)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.62638(7) 0.46644(7) 0.59342(6) 0.0157(3) Uani 1 1 d . . . . .
Cu02 Cu 0.50051(7) 0.41979(7) 0.40463(6) 0.0150(3) Uani 1 1 d . . . . .
Cu03 Cu 0.39739(7) 0.35253(7) 0.52182(7) 0.0159(3) Uani 1 1 d . . . . .
Cu04 Cu 0.65688(7) 0.53273(8) 0.78082(6) 0.0186(3) Uani 1 1 d . . . . .
Cu05 Cu 0.81851(7) 0.67616(8) 0.66688(7) 0.0221(3) Uani 1 1 d . . . . .
Cu06 Cu 0.73218(8) 0.52523(8) 0.45198(7) 0.0218(3) Uani 1 1 d . . . . .
O007 O 0.9404(5) 0.7727(5) 0.6233(5) 0.0321(13) Uani 1 1 d . . . . .
O008 O 0.7613(5) 0.6187(5) 0.9323(4) 0.0238(11) Uani 1 1 d . U . . .
F009 F 0.8789(6) 0.7526(5) 1.1407(4) 0.0526(15) Uani 1 1 d . U . . .
O00A O 0.6240(5) 0.3631(5) 0.7845(5) 0.0315(13) Uani 1 1 d . U . . .
O00B O 0.8501(5) 0.6501(5) 0.4480(5) 0.0306(13) Uani 1 1 d . . . . .
F00C F 1.0048(5) 0.7477(5) 1.0591(5) 0.0498(15) Uani 1 1 d . U . . .
N00D N 1.3135(5) 1.2100(6) 0.5422(5) 0.0227(13) Uani 1 1 d . . . . .
F00E F 0.9626(6) 0.6452(6) 1.1349(5) 0.0556(17) Uani 1 1 d . U . . .
C00F C 0.6346(6) 0.3800(7) 0.4403(6) 0.0209(15) Uani 1 1 d . . . . .
F00G F 0.703(4) 0.234(4) 0.913(3) 0.045(7) Uani 0.25(3) 1 d D U P A 1
C00H C 0.7939(7) 0.4666(7) 0.9422(6) 0.0233(14) Uani 1 1 d . U . . .
H00H H 0.846060 0.455515 0.982097 0.028 Uiso 1 1 calc R U . . .
C00I C 0.7873(6) 0.5538(6) 0.7154(6) 0.0199(14) Uani 1 1 d . . . . .
C00J C 0.3313(6) 0.2862(6) 0.3675(6) 0.0177(13) Uani 1 1 d . U . . .
C00K C 0.4930(6) 0.5307(7) 0.7648(6) 0.0226(15) Uani 1 1 d . . . . .
C00L C 1.0123(7) 0.8361(7) 0.5087(6) 0.0253(16) Uani 1 1 d . . . . .
C00M C 1.2283(7) 1.1088(7) 0.4631(6) 0.0241(16) Uani 1 1 d . . . . .
H00M H 1.212969 1.098477 0.395238 0.029 Uiso 1 1 calc R U . . .
C00N C 0.4986(6) 0.4860(7) 0.6722(6) 0.0217(15) Uani 1 1 d . . . . .
C00O C 0.9947(7) 0.8176(7) 0.4060(6) 0.0245(16) Uani 1 1 d . . . . .
H00O H 0.935083 0.745752 0.348526 0.029 Uiso 1 1 calc R U . . .
C00P C 1.1793(7) 1.0310(7) 0.5804(5) 0.0210(15) Uani 1 1 d . . . . .
C00Q C 0.8127(6) 0.5818(7) 0.9744(6) 0.0200(14) Uani 1 1 d . U . . .
C00R C 0.6974(7) 0.3664(7) 0.8505(6) 0.0213(14) Uani 1 1 d . U . . .
C00S C 0.2707(7) 0.2058(7) 0.2759(7) 0.0277(16) Uani 1 1 d . U . . .
C00T C 1.0227(7) 0.6212(8) 0.7496(6) 0.0257(16) Uani 1 1 d . . . . .
F00U F 0.587(3) 0.153(2) 0.747(3) 0.056(7) Uani 0.25(3) 1 d D U P A 1
C00V C 1.0394(8) 0.5480(9) 0.7971(7) 0.036(2) Uani 1 1 d . . . . .
H00A H 0.992035 0.545877 0.842762 0.054 Uiso 1 1 calc R U . . .
H00B H 1.122687 0.583323 0.837479 0.054 Uiso 1 1 calc R U . . .
H00C H 1.014084 0.468944 0.740705 0.054 Uiso 1 1 calc R U . . .
C00W C 1.2742(7) 1.1391(7) 0.6634(7) 0.0274(16) Uani 1 1 d . . . . .
H00W H 1.292885 1.153095 0.732525 0.033 Uiso 1 1 calc R U . . .
C00X C 0.8948(6) 0.5948(6) 0.7252(5) 0.0173(14) Uani 1 1 d . . . . .
C00Y C 0.9257(7) 0.7419(7) 0.5270(6) 0.0216(15) Uani 1 1 d . . . . .
C00Z C 0.4373(7) 0.5719(8) 0.8485(7) 0.0298(17) Uani 1 1 d . . . . .
C010 C 0.0771(9) 0.0307(8) 0.1500(8) 0.045(2) Uani 1 1 d . U . . .
H01A H 0.041067 -0.041434 0.082310 0.067 Uiso 1 1 calc R U . . .
H01B H 0.035920 0.076060 0.151525 0.067 Uiso 1 1 calc R U . . .
H01C H 0.071425 0.012606 0.205569 0.067 Uiso 1 1 calc R U . . .
C011 C 0.6507(9) 0.1177(7) 0.3385(7) 0.038(2) Uani 1 1 d . . . . .
H01D H 0.596049 0.110456 0.281611 0.057 Uiso 1 1 calc R U . . .
H01E H 0.631702 0.040613 0.327513 0.057 Uiso 1 1 calc R U . . .
H01F H 0.731513 0.155330 0.339697 0.057 Uiso 1 1 calc R U . . .
C012 C 1.3390(7) 1.2236(7) 0.6420(6) 0.0245(16) Uani 1 1 d . . . . .
H012 H 1.403331 1.293563 0.697455 0.029 Uiso 1 1 calc R U . . .
C013 C 1.0650(7) 0.9053(8) 0.3891(6) 0.0281(17) Uani 1 1 d . . . . .
H013 H 1.052227 0.894143 0.320915 0.034 Uiso 1 1 calc R U . . .
C014 C 0.2116(8) 0.1034(7) 0.1671(7) 0.0310(18) Uani 1 1 d . U . . .
C015 C 0.6358(6) 0.2976(7) 0.4471(6) 0.0202(14) Uani 1 1 d . . . . .
C016 C 1.1012(7) 0.9376(7) 0.5941(6) 0.0265(16) Uani 1 1 d . . . . .
H016 H 1.111906 0.947227 0.661677 0.032 Uiso 1 1 calc R U . . .
C017 C 1.1557(7) 1.0110(7) 0.4763(6) 0.0223(15) Uani 1 1 d . . . . .
C018 C 1.0550(8) 0.5857(9) 0.6467(7) 0.036(2) Uani 1 1 d . . . . .
H01G H 1.138509 0.605035 0.663492 0.054 Uiso 1 1 calc R U . . .
H01H H 1.039959 0.627749 0.614257 0.054 Uiso 1 1 calc R U . . .
H01I H 1.006767 0.502187 0.598293 0.054 Uiso 1 1 calc R U . . .
C019 C 0.6391(7) 0.1937(7) 0.4464(7) 0.0289(18) Uani 1 1 d . . . . .
F01A F 0.767(3) 0.230(3) 0.789(3) 0.052(7) Uani 0.25(3) 1 d D U P A 1
C01B C 0.6812(8) 0.2434(8) 0.8280(7) 0.0368(18) Uani 1 1 d D U . . .
C01C C 0.9148(8) 0.6808(8) 1.0774(7) 0.0332(17) Uani 1 1 d . U . . .
C01D C 0.4078(9) 0.6633(9) 0.8414(8) 0.042(2) Uani 1 1 d . . . . .
H01J H 0.342569 0.625636 0.776756 0.063 Uiso 1 1 calc R U . . .
H01K H 0.477064 0.721815 0.841566 0.063 Uiso 1 1 calc R U . . .
H01L H 0.384850 0.700669 0.901271 0.063 Uiso 1 1 calc R U . . .
C01E C 1.1058(7) 0.7537(8) 0.8283(7) 0.039(2) Uani 1 1 d . . . . .
H01M H 1.078756 0.779672 0.888142 0.058 Uiso 1 1 calc R U . . .
H01N H 1.104023 0.797443 0.793610 0.058 Uiso 1 1 calc R U . . .
H01O H 1.186441 0.766752 0.852399 0.058 Uiso 1 1 calc R U . . .
C01F C 0.7486(9) 0.2390(9) 0.5393(8) 0.040(2) Uani 1 1 d . . . . .
H01P H 0.751237 0.173236 0.542049 0.060 Uiso 1 1 calc R U . . .
H01Q H 0.742908 0.290375 0.604748 0.060 Uiso 1 1 calc R U . . .
H01R H 0.820459 0.281805 0.529513 0.060 Uiso 1 1 calc R U . . .
C01G C 0.3187(9) 0.4642(9) 0.8235(8) 0.043(2) Uani 1 1 d . . . . .
H01S H 0.278719 0.490222 0.872767 0.065 Uiso 1 1 calc R U . . .
H01T H 0.337048 0.406836 0.830050 0.065 Uiso 1 1 calc R U . . .
H01U H 0.267336 0.429254 0.752256 0.065 Uiso 1 1 calc R U . . .
C01H C 0.2720(11) 0.0222(10) 0.1571(9) 0.060(3) Uani 1 1 d . U . . .
H01V H 0.245629 -0.017513 0.195173 0.090 Uiso 1 1 calc R U . . .
H01W H 0.357833 0.069728 0.186517 0.090 Uiso 1 1 calc R U . . .
H01X H 0.249695 -0.035204 0.083402 0.090 Uiso 1 1 calc R U . . .
C01I C 0.5229(10) 0.6278(11) 0.9608(8) 0.048(3) Uani 1 1 d . . . . .
H01Y H 0.591609 0.698650 0.977456 0.072 Uiso 1 1 calc R U . . .
H H 0.548557 0.573019 0.964066 0.072 Uiso 1 1 calc R U . . .
HA H 0.481997 0.646745 1.011256 0.072 Uiso 1 1 calc R U . . .
C01J C 0.2227(10) 0.1431(10) 0.0877(8) 0.052(3) Uani 1 1 d . U . . .
H01Z H 0.186209 0.075182 0.017081 0.078 Uiso 1 1 calc R U . . .
HB H 0.306147 0.188660 0.099985 0.078 Uiso 1 1 calc R U . . .
HC H 0.182904 0.190741 0.095252 0.078 Uiso 1 1 calc R U . . .
C01K C 0.5226(10) 0.1209(11) 0.4565(11) 0.053(3) Uani 1 1 d . . . . .
H01 H 0.455596 0.094001 0.397392 0.079 Uiso 1 1 calc R U . . .
HD H 0.513999 0.169027 0.521692 0.079 Uiso 1 1 calc R U . . .
HE H 0.525161 0.054015 0.456767 0.079 Uiso 1 1 calc R U . . .
F00H F 0.5659(9) 0.1729(10) 0.8062(17) 0.077(5) Uani 0.75(3) 1 d D U P A 2
F00V F 0.716(2) 0.1939(12) 0.7494(12) 0.077(4) Uani 0.75(3) 1 d D U P A 2
F01B F 0.7444(16) 0.2509(13) 0.9131(10) 0.067(4) Uani 0.75(3) 1 d D U P 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
Cu01 Cu02 2.6972(11) . ?
Cu01 Cu02 2.6551(11) 2_666 ?
Cu01 Cu03 2.5497(11) . ?
Cu01 Cu04 2.4320(11) . ?
Cu01 Cu05 2.6863(12) . ?
Cu01 Cu06 2.8629(12) . ?
Cu01 C00F 2.098(7) . ?
Cu01 C00I 2.065(7) . ?
Cu01 C00N 2.140(7) . ?
Cu01 C015 2.500(7) . ?
Cu02 Cu02 2.7648(16) 2_666 ?
Cu02 Cu03 2.6153(12) 2_666 ?
Cu02 Cu03 2.5791(11) . ?
Cu02 Cu06 2.5953(11) . ?
Cu02 C00F 2.053(7) . ?
Cu02 C00J 2.080(7) . ?
Cu02 C00N 2.082(7) 2_666 ?
Cu03 Cu06 2.7405(12) 2_666 ?
Cu03 N00D 2.076(6) 1_445 ?
Cu03 C00J 1.970(7) . ?
Cu03 C00N 2.017(8) . ?
Cu04 O008 1.995(5) . ?
Cu04 O00A 2.305(6) . ?
Cu04 C00I 2.010(7) . ?
Cu04 C00K 2.051(7) . ?
Cu04 C00N 2.086(7) . ?
Cu05 Cu06 2.7280(13) . ?
Cu05 O007 2.028(6) . ?
Cu05 C00I 2.070(7) . ?
Cu05 C00J 2.209(6) 2_666 ?
Cu05 C00S 2.280(7) 2_666 ?
Cu05 C00X 2.109(7) . ?
Cu06 O00B 1.881(6) . ?
Cu06 C00F 1.888(8) . ?
O007 C00Y 1.259(10) . ?
O008 C00Q 1.226(9) . ?
F009 C01C 1.321(11) . ?
O00A C00R 1.232(10) . ?
O00B C00Y 1.217(10) . ?
F00C C01C 1.332(11) . ?
N00D C00M 1.306(11) . ?
N00D C012 1.378(10) . ?
F00E C01C 1.341(10) . ?
C00F C015 1.216(11) . ?
F00G C01B 1.32(2) . ?
C00H H00H 0.9300 . ?
C00H C00Q 1.402(11) . ?
C00H C00R 1.420(11) . ?
C00I C00X 1.231(11) . ?
C00J C00S 1.224(11) . ?
C00K C00N 1.260(11) . ?
C00K C00Z 1.505(10) . ?
C00L C00O 1.395(11) . ?
C00L C00Y 1.538(11) . ?
C00L C016 1.354(12) . ?
C00M H00M 0.9300 . ?
C00M C017 1.464(12) . ?
C00O H00O 0.9300 . ?
C00O C013 1.381(12) . ?
C00P C00W 1.405(11) . ?
C00P C016 1.444(12) . ?
C00P C017 1.405(10) . ?
C00Q C01C 1.520(11) . ?
C00R C01B 1.553(11) . ?
C00S C014 1.468(11) . ?
C00T C00V 1.532(11) . ?
C00T C00X 1.483(10) . ?
C00T C018 1.541(11) . ?
C00T C01E 1.537(12) . ?
F00U C01B 1.31(2) . ?
C00V H00A 0.9600 . ?
C00V H00B 0.9600 . ?
C00V H00C 0.9600 . ?
C00W H00W 0.9300 . ?
C00W C012 1.368(12) . ?
C00Z C01D 1.512(13) . ?
C00Z C01G 1.556(13) . ?
C00Z C01I 1.532(13) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C010 C014 1.554(13) . ?
C011 H01D 0.9600 . ?
C011 H01E 0.9600 . ?
C011 H01F 0.9600 . ?
C011 C019 1.557(13) . ?
C012 H012 0.9300 . ?
C013 H013 0.9300 . ?
C013 C017 1.393(11) . ?
C014 C01H 1.567(12) . ?
C014 C01J 1.498(13) . ?
C015 C019 1.482(10) . ?
C016 H016 0.9300 . ?
C018 H01G 0.9600 . ?
C018 H01H 0.9600 . ?
C018 H01I 0.9600 . ?
C019 C01F 1.529(13) . ?
C019 C01K 1.528(11) . ?
F01A C01B 1.33(2) . ?
C01B F00H 1.334(15) . ?
C01B F00V 1.298(14) . ?
C01B F01B 1.341(14) . ?
C01D H01J 0.9600 . ?
C01D H01K 0.9600 . ?
C01D H01L 0.9600 . ?
C01E H01M 0.9600 . ?
C01E H01N 0.9600 . ?
C01E H01O 0.9600 . ?
C01F H01P 0.9600 . ?
C01F H01Q 0.9600 . ?
C01F H01R 0.9600 . ?
C01G H01S 0.9600 . ?
C01G H01T 0.9600 . ?
C01G H01U 0.9600 . ?
C01H H01V 0.9600 . ?
C01H H01W 0.9600 . ?
C01H H01X 0.9600 . ?
C01I H01Y 0.9600 . ?
C01I H 0.9600 . ?
C01I HA 0.9600 . ?
C01J H01Z 0.9600 . ?
C01J HB 0.9600 . ?
C01J HC 0.9600 . ?
C01K H01 0.9600 . ?
C01K HD 0.9600 . ?
C01K HE 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
Cu02 Cu01 Cu02 62.20(3) 2_666 . ?
Cu02 Cu01 Cu05 84.98(4) 2_666 . ?
Cu02 Cu01 Cu06 91.42(3) 2_666 . ?
Cu02 Cu01 Cu06 55.55(3) . . ?
Cu03 Cu01 Cu02 60.29(3) . 2_666 ?
Cu03 Cu01 Cu02 58.80(3) . . ?
Cu03 Cu01 Cu05 145.04(4) . . ?
Cu03 Cu01 Cu06 114.26(4) . . ?
Cu04 Cu01 Cu02 90.53(4) . 2_666 ?
Cu04 Cu01 Cu02 150.37(4) . . ?
Cu04 Cu01 Cu03 98.80(4) . . ?
Cu04 Cu01 Cu05 84.40(4) . . ?
Cu04 Cu01 Cu06 142.78(4) . . ?
Cu04 Cu01 C015 132.59(17) . . ?
Cu05 Cu01 Cu02 103.16(4) . . ?
Cu05 Cu01 Cu06 58.79(3) . . ?
C00F Cu01 Cu02 109.7(2) . 2_666 ?
C00F Cu01 Cu02 48.8(2) . . ?
C00F Cu01 Cu03 91.0(2) . . ?
C00F Cu01 Cu04 159.8(2) . . ?
C00F Cu01 Cu05 97.6(2) . . ?
C00F Cu01 Cu06 41.2(2) . . ?
C00F Cu01 C00N 140.6(3) . . ?
C00F Cu01 C015 29.0(3) . . ?
C00I Cu01 Cu02 118.46(19) . 2_666 ?
C00I Cu01 Cu02 149.9(2) . . ?
C00I Cu01 Cu03 150.5(2) . . ?
C00I Cu01 Cu04 52.3(2) . . ?
C00I Cu01 Cu05 49.6(2) . . ?
C00I Cu01 Cu06 95.0(2) . . ?
C00I Cu01 C00F 114.7(3) . . ?
C00I Cu01 C00N 104.5(3) . . ?
C00I Cu01 C015 105.3(2) . . ?
C00N Cu01 Cu02 50.07(19) . 2_666 ?
C00N Cu01 Cu02 97.3(2) . . ?
C00N Cu01 Cu03 50.0(2) . . ?
C00N Cu01 Cu04 53.8(2) . . ?
C00N Cu01 Cu05 111.3(2) . . ?
C00N Cu01 Cu06 141.46(19) . . ?
C00N Cu01 C015 135.4(3) . . ?
C015 Cu01 Cu02 71.05(16) . . ?
C015 Cu01 Cu02 132.70(16) . 2_666 ?
C015 Cu01 Cu03 90.16(17) . . ?
C015 Cu01 Cu05 113.29(17) . . ?
C015 Cu01 Cu06 66.60(17) . . ?
Cu01 Cu02 Cu01 117.80(3) 2_666 . ?
Cu01 Cu02 Cu02 59.65(3) 2_666 2_666 ?
Cu01 Cu02 Cu02 58.15(3) . 2_666 ?
Cu03 Cu02 Cu01 88.20(4) 2_666 . ?
Cu03 Cu02 Cu01 57.86(3) 2_666 2_666 ?
Cu03 Cu02 Cu01 57.74(3) . . ?
Cu03 Cu02 Cu01 89.88(3) . 2_666 ?
Cu03 Cu02 Cu02 57.21(3) 2_666 2_666 ?
Cu03 Cu02 Cu02 58.48(3) . 2_666 ?
Cu03 Cu02 Cu03 115.69(4) . 2_666 ?
Cu03 Cu02 Cu06 123.09(4) . . ?
Cu06 Cu02 Cu01 65.46(3) . . ?
Cu06 Cu02 Cu01 120.81(4) . 2_666 ?
Cu06 Cu02 Cu02 94.97(4) . 2_666 ?
Cu06 Cu02 Cu03 63.46(3) . 2_666 ?
C00F Cu02 Cu01 50.19(19) . . ?
C00F Cu02 Cu01 163.1(2) . 2_666 ?
C00F Cu02 Cu02 107.1(2) . 2_666 ?
C00F Cu02 Cu03 91.2(2) . . ?
C00F Cu02 Cu03 106.9(2) . 2_666 ?
C00F Cu02 Cu06 46.1(2) . . ?
C00F Cu02 C00J 111.8(3) . . ?
C00F Cu02 C00N 125.5(3) . 2_666 ?
C00J Cu02 Cu01 103.61(19) . . ?
C00J Cu02 Cu01 81.20(18) . 2_666 ?
C00J Cu02 Cu02 94.7(2) . 2_666 ?
C00J Cu02 Cu03 137.71(19) . 2_666 ?
C00J Cu02 Cu03 48.58(19) . . ?
C00J Cu02 Cu06 157.86(18) . . ?
C00J Cu02 C00N 114.2(3) . 2_666 ?
C00N Cu02 Cu01 136.5(2) 2_666 . ?
C00N Cu02 Cu01 52.02(19) 2_666 2_666 ?
C00N Cu02 Cu02 96.7(2) 2_666 2_666 ?
C00N Cu02 Cu03 141.9(2) 2_666 . ?
C00N Cu02 Cu03 49.3(2) 2_666 2_666 ?
C00N Cu02 Cu06 84.37(19) 2_666 . ?
Cu01 Cu03 Cu02 63.45(3) . . ?
Cu01 Cu03 Cu02 61.85(3) . 2_666 ?
Cu01 Cu03 Cu06 119.27(4) . 2_666 ?
Cu02 Cu03 Cu02 64.31(4) . 2_666 ?
Cu02 Cu03 Cu06 95.93(4) . 2_666 ?
Cu02 Cu03 Cu06 57.91(3) 2_666 2_666 ?
N00D Cu03 Cu01 118.38(17) 1_445 . ?
N00D Cu03 Cu02 150.32(18) 1_445 2_666 ?
N00D Cu03 Cu02 144.80(18) 1_445 . ?
N00D Cu03 Cu06 109.90(16) 1_445 2_666 ?
C00J Cu03 Cu01 112.6(2) . . ?
C00J Cu03 Cu02 102.3(2) . 2_666 ?
C00J Cu03 Cu02 52.4(2) . . ?
C00J Cu03 Cu06 87.39(19) . 2_666 ?
C00J Cu03 N00D 104.0(3) . 1_445 ?
C00J Cu03 C00N 153.3(3) . . ?
C00N Cu03 Cu01 54.4(2) . . ?
C00N Cu03 Cu02 51.5(2) . 2_666 ?
C00N Cu03 Cu02 104.5(2) . . ?
C00N Cu03 Cu06 81.8(2) . 2_666 ?
C00N Cu03 N00D 102.6(3) . 1_445 ?
O008 Cu04 Cu01 152.39(16) . . ?
O008 Cu04 O00A 85.5(2) . . ?
O008 Cu04 C00I 98.1(3) . . ?
O008 Cu04 C00K 113.1(3) . . ?
O008 Cu04 C00N 148.2(3) . . ?
O00A Cu04 Cu01 101.99(16) . . ?
C00I Cu04 Cu01 54.4(2) . . ?
C00I Cu04 O00A 102.6(2) . . ?
C00I Cu04 C00K 140.1(3) . . ?
C00I Cu04 C00N 108.6(3) . . ?
C00K Cu04 Cu01 91.1(2) . . ?
C00K Cu04 O00A 104.0(3) . . ?
C00K Cu04 C00N 35.5(3) . . ?
C00N Cu04 Cu01 55.9(2) . . ?
C00N Cu04 O00A 104.7(2) . . ?
Cu01 Cu05 Cu06 63.84(3) . . ?
O007 Cu05 Cu01 143.70(18) . . ?
O007 Cu05 Cu06 79.96(18) . . ?
O007 Cu05 C00I 142.1(3) . . ?
O007 Cu05 C00J 101.0(3) . 2_666 ?
O007 Cu05 C00S 98.5(3) . 2_666 ?
O007 Cu05 C00X 108.6(3) . . ?
C00I Cu05 Cu01 49.4(2) . . ?
C00I Cu05 Cu06 99.0(2) . . ?
C00I Cu05 C00J 116.6(3) . 2_666 ?
C00I Cu05 C00S 115.8(3) . 2_666 ?
C00I Cu05 C00X 34.2(3) . . ?
C00J Cu05 Cu01 78.28(19) 2_666 . ?
C00J Cu05 Cu06 83.22(19) 2_666 . ?
C00J Cu05 C00S 31.6(3) 2_666 2_666 ?
C00S Cu05 Cu01 98.5(2) 2_666 . ?
C00S Cu05 Cu06 113.9(2) 2_666 . ?
C00X Cu05 Cu01 78.83(19) . . ?
C00X Cu05 Cu06 103.07(19) . . ?
C00X Cu05 C00J 150.4(3) . 2_666 ?
C00X Cu05 C00S 137.3(3) . 2_666 ?
Cu02 Cu06 Cu01 58.99(3) . . ?
Cu02 Cu06 Cu03 58.63(3) . 2_666 ?
Cu02 Cu06 Cu05 104.79(4) . . ?
Cu03 Cu06 Cu01 82.55(3) 2_666 . ?
Cu05 Cu06 Cu01 57.37(3) . . ?
Cu05 Cu06 Cu03 77.49(3) . 2_666 ?
O00B Cu06 Cu01 142.38(19) . . ?
O00B Cu06 Cu02 138.83(18) . . ?
O00B Cu06 Cu03 86.02(17) . 2_666 ?
O00B Cu06 Cu05 85.20(19) . . ?
O00B Cu06 C00F 165.8(3) . . ?
C00F Cu06 Cu01 47.1(2) . . ?
C00F Cu06 Cu02 51.6(2) . . ?
C00F Cu06 Cu03 107.4(2) . 2_666 ?
C00F Cu06 Cu05 101.8(2) . . ?
C00Y O007 Cu05 121.5(5) . . ?
C00Q O008 Cu04 126.8(5) . . ?
C00R O00A Cu04 119.9(5) . . ?
C00Y O00B Cu06 123.8(5) . . ?
C00M N00D Cu03 121.0(5) . 1_665 ?
C00M N00D C012 118.4(7) . . ?
C012 N00D Cu03 120.4(5) . 1_665 ?
Cu02 C00F Cu01 81.0(3) . . ?
Cu06 C00F Cu01 91.7(3) . . ?
Cu06 C00F Cu02 82.3(3) . . ?
C015 C00F Cu01 94.2(5) . . ?
C015 C00F Cu02 133.7(6) . . ?
C015 C00F Cu06 144.0(6) . . ?
C00Q C00H H00H 119.1 . . ?
C00Q C00H C00R 121.8(7) . . ?
C00R C00H H00H 119.1 . . ?
Cu01 C00I Cu05 81.0(3) . . ?
Cu04 C00I Cu01 73.3(2) . . ?
Cu04 C00I Cu05 115.1(3) . . ?
C00X C00I Cu01 136.6(6) . . ?
C00X C00I Cu04 150.0(6) . . ?
C00X C00I Cu05 74.6(5) . . ?
Cu02 C00J Cu05 114.5(3) . 2_666 ?
Cu03 C00J Cu02 79.0(2) . . ?
Cu03 C00J Cu05 109.8(3) . 2_666 ?
C00S C00J Cu02 121.8(6) . . ?
C00S C00J Cu03 153.9(7) . . ?
C00S C00J Cu05 77.4(4) . 2_666 ?
C00N C00K Cu04 73.8(5) . . ?
C00N C00K C00Z 156.6(8) . . ?
C00Z C00K Cu04 129.7(6) . . ?
C00O C00L C00Y 119.6(7) . . ?
C016 C00L C00O 121.7(8) . . ?
C016 C00L C00Y 118.7(7) . . ?
N00D C00M H00M 118.5 . . ?
N00D C00M C017 123.0(7) . . ?
C017 C00M H00M 118.5 . . ?
Cu02 C00N Cu01 77.9(3) 2_666 . ?
Cu02 C00N Cu04 120.4(3) 2_666 . ?
Cu03 C00N Cu01 75.6(3) . . ?
Cu03 C00N Cu02 79.3(3) . 2_666 ?
Cu03 C00N Cu04 134.4(4) . . ?
Cu04 C00N Cu01 70.2(2) . . ?
C00K C00N Cu01 140.2(6) . . ?
C00K C00N Cu02 116.1(6) . 2_666 ?
C00K C00N Cu03 141.3(6) . . ?
C00K C00N Cu04 70.8(5) . . ?
C00L C00O H00O 119.8 . . ?
C013 C00O C00L 120.4(7) . . ?
C013 C00O H00O 119.8 . . ?
C00W C00P C016 124.5(7) . . ?
C017 C00P C00W 118.9(7) . . ?
C017 C00P C016 116.6(7) . . ?
O008 C00Q C00H 130.9(7) . . ?
O008 C00Q C01C 112.5(7) . . ?
C00H C00Q C01C 116.6(7) . . ?
O00A C00R C00H 128.8(7) . . ?
O00A C00R C01B 114.5(7) . . ?
C00H C00R C01B 116.7(7) . . ?
C00J C00S Cu05 71.0(4) . 2_666 ?
C00J C00S C014 171.4(7) . . ?
C014 C00S Cu05 117.6(5) . 2_666 ?
C00V C00T C018 109.1(7) . . ?
C00V C00T C01E 110.4(7) . . ?
C00X C00T C00V 107.7(6) . . ?
C00X C00T C018 110.1(6) . . ?
C00X C00T C01E 110.9(7) . . ?
C01E C00T C018 108.6(7) . . ?
C00T C00V H00A 109.5 . . ?
C00T C00V H00B 109.5 . . ?
C00T C00V H00C 109.5 . . ?
H00A C00V H00B 109.5 . . ?
H00A C00V H00C 109.5 . . ?
H00B C00V H00C 109.5 . . ?
C00P C00W H00W 120.2 . . ?
C012 C00W C00P 119.5(8) . . ?
C012 C00W H00W 120.2 . . ?
C00I C00X Cu05 71.2(5) . . ?
C00I C00X C00T 163.2(7) . . ?
C00T C00X Cu05 125.6(5) . . ?
O007 C00Y C00L 114.7(7) . . ?
O00B C00Y O007 128.6(8) . . ?
O00B C00Y C00L 116.6(7) . . ?
C00K C00Z C01D 107.9(7) . . ?
C00K C00Z C01G 108.4(7) . . ?
C00K C00Z C01I 111.9(7) . . ?
C01D C00Z C01G 109.0(8) . . ?
C01D C00Z C01I 108.8(8) . . ?
C01I C00Z C01G 110.8(8) . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C014 C010 H01A 109.5 . . ?
C014 C010 H01B 109.5 . . ?
C014 C010 H01C 109.5 . . ?
H01D C011 H01E 109.5 . . ?
H01D C011 H01F 109.5 . . ?
H01E C011 H01F 109.5 . . ?
C019 C011 H01D 109.5 . . ?
C019 C011 H01E 109.5 . . ?
C019 C011 H01F 109.5 . . ?
N00D C012 H012 118.4 . . ?
C00W C012 N00D 123.1(7) . . ?
C00W C012 H012 118.4 . . ?
C00O C013 H013 120.7 . . ?
C00O C013 C017 118.5(7) . . ?
C017 C013 H013 120.7 . . ?
C00S C014 C010 109.5(8) . . ?
C00S C014 C01H 107.2(6) . . ?
C00S C014 C01J 110.4(7) . . ?
C010 C014 C01H 107.0(8) . . ?
C01J C014 C010 110.5(7) . . ?
C01J C014 C01H 112.1(10) . . ?
C00F C015 Cu01 56.8(4) . . ?
C00F C015 C019 175.0(8) . . ?
C019 C015 Cu01 128.1(5) . . ?
C00L C016 C00P 120.0(7) . . ?
C00L C016 H016 120.0 . . ?
C00P C016 H016 120.0 . . ?
C00P C017 C00M 116.9(7) . . ?
C013 C017 C00M 120.5(7) . . ?
C013 C017 C00P 122.6(8) . . ?
C00T C018 H01G 109.5 . . ?
C00T C018 H01H 109.5 . . ?
C00T C018 H01I 109.5 . . ?
H01G C018 H01H 109.5 . . ?
H01G C018 H01I 109.5 . . ?
H01H C018 H01I 109.5 . . ?
C015 C019 C011 107.8(7) . . ?
C015 C019 C01F 107.9(7) . . ?
C015 C019 C01K 109.5(7) . . ?
C01F C019 C011 110.6(7) . . ?
C01K C019 C011 109.7(8) . . ?
C01K C019 C01F 111.4(8) . . ?
F00G C01B C00R 116(2) . . ?
F00G C01B F01A 103(3) . . ?
F00U C01B F00G 116(2) . . ?
F00U C01B C00R 115.1(14) . . ?
F00U C01B F01A 99(2) . . ?
F01A C01B C00R 105.4(18) . . ?
F00H C01B C00R 109.3(8) . . ?
F00H C01B F01B 107.1(10) . . ?
F00V C01B C00R 112.4(8) . . ?
F00V C01B F00H 109.1(11) . . ?
F00V C01B F01B 107.2(12) . . ?
F01B C01B C00R 111.5(9) . . ?
F009 C01C F00C 106.0(8) . . ?
F009 C01C F00E 106.2(7) . . ?
F009 C01C C00Q 111.1(7) . . ?
F00C C01C F00E 106.6(8) . . ?
F00C C01C C00Q 111.3(7) . . ?
F00E C01C C00Q 115.1(7) . . ?
C00Z C01D H01J 109.5 . . ?
C00Z C01D H01K 109.5 . . ?
C00Z C01D H01L 109.5 . . ?
H01J C01D H01K 109.5 . . ?
H01J C01D H01L 109.5 . . ?
H01K C01D H01L 109.5 . . ?
C00T C01E H01M 109.5 . . ?
C00T C01E H01N 109.5 . . ?
C00T C01E H01O 109.5 . . ?
H01M C01E H01N 109.5 . . ?
H01M C01E H01O 109.5 . . ?
H01N C01E H01O 109.5 . . ?
C019 C01F H01P 109.5 . . ?
C019 C01F H01Q 109.5 . . ?
C019 C01F H01R 109.5 . . ?
H01P C01F H01Q 109.5 . . ?
H01P C01F H01R 109.5 . . ?
H01Q C01F H01R 109.5 . . ?
C00Z C01G H01S 109.5 . . ?
C00Z C01G H01T 109.5 . . ?
C00Z C01G H01U 109.5 . . ?
H01S C01G H01T 109.5 . . ?
H01S C01G H01U 109.5 . . ?
H01T C01G H01U 109.5 . . ?
C014 C01H H01V 109.5 . . ?
C014 C01H H01W 109.5 . . ?
C014 C01H H01X 109.5 . . ?
H01V C01H H01W 109.5 . . ?
H01V C01H H01X 109.5 . . ?
H01W C01H H01X 109.5 . . ?
C00Z C01I H01Y 109.5 . . ?
C00Z C01I H 109.5 . . ?
C00Z C01I HA 109.5 . . ?
H01Y C01I H 109.5 . . ?
H01Y C01I HA 109.5 . . ?
H C01I HA 109.5 . . ?
C014 C01J H01Z 109.5 . . ?
C014 C01J HB 109.5 . . ?
C014 C01J HC 109.5 . . ?
H01Z C01J HB 109.5 . . ?
H01Z C01J HC 109.5 . . ?
HB C01J HC 109.5 . . ?
C019 C01K H01 109.5 . . ?
C019 C01K HD 109.5 . . ?
C019 C01K HE 109.5 . . ?
H01 C01K HD 109.5 . . ?
H01 C01K HE 109.5 . . ?
HD C01K HE 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
Cu01 Cu06 O00B C00Y 11.7(8) . . . . ?
Cu01 Cu06 C00F Cu02 80.7(2) . . . . ?
Cu01 Cu06 C00F C015 -99.4(11) . . . . ?
Cu01 C00I C00X Cu05 58.3(7) . . . . ?
Cu01 C00I C00X C00T -125(2) . . . . ?
Cu01 C015 C019 C011 -177.4(5) . . . . ?
Cu01 C015 C019 C01F -58.0(9) . . . . ?
Cu01 C015 C019 C01K 63.4(10) . . . . ?
Cu02 Cu06 O00B C00Y 113.3(6) . . . . ?
Cu02 Cu06 C00F Cu01 -80.7(2) . . . . ?
Cu02 Cu06 C00F C015 179.8(12) . . . . ?
Cu02 C00F C015 Cu01 -81.6(7) . . . . ?
Cu02 C00J C00S Cu05 -111.1(5) . . . 2_666 ?
Cu03 Cu06 O00B C00Y 84.1(6) 2_666 . . . ?
Cu03 Cu06 C00F Cu01 -61.5(2) 2_666 . . . ?
Cu03 Cu06 C00F Cu02 19.2(2) 2_666 . . . ?
Cu03 Cu06 C00F C015 -161.0(10) 2_666 . . . ?
Cu03 N00D C00M C017 -171.7(5) 1_665 . . . ?
Cu03 N00D C012 C00W 169.7(6) 1_665 . . . ?
Cu03 C00J C00S Cu05 109.4(13) . . . 2_666 ?
Cu04 O008 C00Q C00H -17.5(11) . . . . ?
Cu04 O008 C00Q C01C 161.2(5) . . . . ?
Cu04 O00A C00R C00H 13.2(11) . . . . ?
Cu04 O00A C00R C01B -166.2(5) . . . . ?
Cu04 C00I C00X Cu05 -113.8(12) . . . . ?
Cu04 C00I C00X C00T 63(3) . . . . ?
Cu04 C00K C00N Cu01 -12.4(8) . . . . ?
Cu04 C00K C00N Cu02 -115.2(4) . . . 2_666 ?
Cu04 C00K C00N Cu03 138.6(9) . . . . ?
Cu04 C00K C00Z C01D 122.8(8) . . . . ?
Cu04 C00K C00Z C01G -119.3(8) . . . . ?
Cu04 C00K C00Z C01I 3.1(12) . . . . ?
Cu05 Cu06 O00B C00Y 6.3(6) . . . . ?
Cu05 Cu06 C00F Cu01 18.9(2) . . . . ?
Cu05 Cu06 C00F Cu02 99.63(17) . . . . ?
Cu05 Cu06 C00F C015 -80.5(10) . . . . ?
Cu05 O007 C00Y O00B -8.7(11) . . . . ?
Cu05 O007 C00Y C00L 168.6(4) . . . . ?
Cu05 C00I C00X C00T 177(3) . . . . ?
Cu05 C00S C014 C010 -51.1(9) 2_666 . . . ?
Cu05 C00S C014 C01H -166.9(7) 2_666 . . . ?
Cu05 C00S C014 C01J 70.8(9) 2_666 . . . ?
Cu06 O00B C00Y O007 -0.8(11) . . . . ?
Cu06 O00B C00Y C00L -177.9(5) . . . . ?
Cu06 C00F C015 Cu01 98.7(10) . . . . ?
O008 C00Q C01C F009 49.9(9) . . . . ?
O008 C00Q C01C F00C -68.0(9) . . . . ?
O008 C00Q C01C F00E 170.6(7) . . . . ?
O00A C00R C01B F00G -143(2) . . . . ?
O00A C00R C01B F00U -5(3) . . . . ?
O00A C00R C01B F01A 103(2) . . . . ?
O00A C00R C01B F00H -47.7(14) . . . . ?
O00A C00R C01B F00V 73.6(14) . . . . ?
O00A C00R C01B F01B -166.0(12) . . . . ?
O00B Cu06 C00F Cu01 137.4(10) . . . . ?
O00B Cu06 C00F Cu02 -141.9(11) . . . . ?
O00B Cu06 C00F C015 38.0(19) . . . . ?
N00D C00M C017 C00P 1.6(11) . . . . ?
N00D C00M C017 C013 179.4(7) . . . . ?
C00F Cu06 O00B C00Y -114.0(12) . . . . ?
C00H C00Q C01C F009 -131.2(7) . . . . ?
C00H C00Q C01C F00C 110.9(8) . . . . ?
C00H C00Q C01C F00E -10.5(11) . . . . ?
C00H C00R C01B F00G 37(2) . . . . ?
C00H C00R C01B F00U 176(3) . . . . ?
C00H C00R C01B F01A -76(2) . . . . ?
C00H C00R C01B F00H 132.8(12) . . . . ?
C00H C00R C01B F00V -105.8(13) . . . . ?
C00H C00R C01B F01B 14.6(14) . . . . ?
C00L C00O C013 C017 1.7(12) . . . . ?
C00M N00D C012 C00W -4.4(11) . . . . ?
C00N C00K C00Z C01D -59(2) . . . . ?
C00N C00K C00Z C01G 59(2) . . . . ?
C00N C00K C00Z C01I -178.4(18) . . . . ?
C00O C00L C00Y O007 -172.0(7) . . . . ?
C00O C00L C00Y O00B 5.6(10) . . . . ?
C00O C00L C016 C00P 1.1(11) . . . . ?
C00O C013 C017 C00M -176.7(7) . . . . ?
C00O C013 C017 C00P 1.0(11) . . . . ?
C00P C00W C012 N00D 2.2(12) . . . . ?
C00Q C00H C00R O00A 4.8(13) . . . . ?
C00Q C00H C00R C01B -175.9(7) . . . . ?
C00R C00H C00Q O008 -4.7(12) . . . . ?
C00R C00H C00Q C01C 176.6(7) . . . . ?
C00V C00T C00X Cu05 176.1(6) . . . . ?
C00V C00T C00X C00I -1(3) . . . . ?
C00W C00P C016 C00L -179.7(7) . . . . ?
C00W C00P C017 C00M -3.7(10) . . . . ?
C00W C00P C017 C013 178.6(8) . . . . ?
C00Y C00L C00O C013 174.4(7) . . . . ?
C00Y C00L C016 C00P -176.1(6) . . . . ?
C00Z C00K C00N Cu01 168.9(15) . . . . ?
C00Z C00K C00N Cu02 66(2) . . . 2_666 ?
C00Z C00K C00N Cu03 -40(3) . . . . ?
C00Z C00K C00N Cu04 -179(2) . . . . ?
C012 N00D C00M C017 2.4(10) . . . . ?
C016 C00L C00O C013 -2.7(12) . . . . ?
C016 C00L C00Y O007 5.2(10) . . . . ?
C016 C00L C00Y O00B -177.2(7) . . . . ?
C016 C00P C00W C012 -176.9(7) . . . . ?
C016 C00P C017 C00M 175.2(7) . . . . ?
C016 C00P C017 C013 -2.5(10) . . . . ?
C017 C00P C00W C012 1.9(11) . . . . ?
C017 C00P C016 C00L 1.5(10) . . . . ?
C018 C00T C00X Cu05 -65.0(9) . . . . ?
C018 C00T C00X C00I 118(3) . . . . ?
C01E C00T C00X Cu05 55.2(9) . . . . ?
C01E C00T C00X C00I -121(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_2b                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.893 Why?
RESPONSE: 
Complete dataset could not be collected due to the limited
availabilit of synchrotron beam time.
;
_vrf_PLAT601_2b                  
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 141 Ang**3
RESPONSE: 
The structure is a 1D framework structure with highly disordered solvent
 molecules in the framework structure, which cannot be modeled accurately. 
We also tried to squeezed this, however, this causes more alerts.
;
_vrf_PLAT911_2b                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 812 Report
RESPONSE: Data collection is conducted by rotating around the single axis.
Some data is therefore lost.
;
_vrf_PLAT971_2b                  
;
PROBLEM:  Check Calcd Resid. Dens. 0.89Ang From Cu03 2.62 eA-3
RESPONSE: Near heavy atom  possible low grade disorder/absorption effects.
;
####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2362321'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H60 Cu10 F6 N4 O12, 2[C5H9NO]'
_chemical_formula_sum            'C78 H78 Cu10 F6 N6 O14'
_chemical_formula_weight         2072.86
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.6633(7)
_cell_length_b                   18.9908(12)
_cell_length_c                   20.1994(13)
_cell_angle_alpha                81.451(2)
_cell_angle_beta                 89.413(2)
_cell_angle_gamma                74.577(2)
_cell_volume                     4263.0(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.18
_shelx_estimated_absorpt_T_max   0.633
_shelx_estimated_absorpt_T_min   0.633
_exptl_absorpt_coefficient_mu    2.516
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5398
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1278 before and 0.0771 after correction.
The Ratio of minimum to maximum transmission is 0.7245.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2088
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0513
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_Laue_measured_fraction_full 0.897
_diffrn_reflns_Laue_measured_fraction_max 0.895
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            50189
_diffrn_reflns_point_group_measured_fraction_full 0.897
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         1.629
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.897
_diffrn_measured_fraction_theta_max 0.895
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11163
_reflns_number_total             13997
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.269
_refine_diff_density_min         -0.977
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     913
_refine_ls_number_reflns         13997
_refine_ls_number_restraints     228
_refine_ls_R_factor_all          0.0868
_refine_ls_R_factor_gt           0.0721
_refine_ls_restrained_S_all      1.090
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1029P)²+24.3758P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1925
_refine_ls_wR_factor_ref         0.2119
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-F3
 1.29 with sigma of 0.02
 C2-F4
 1.36 with sigma of 0.02
 C2-F5
 1.27 with sigma of 0.02
 C1-F1
 1.29 with sigma of 0.02
 C1-F2
 1.36 with sigma of 0.02
 C1-F6
 1.27 with sigma of 0.02
 C2-F3 \\sim C2-F4 \\sim C2-F5
 with sigma of 0.02
 F3-F4 \\sim F4-F5 \\sim F5-F3
 with sigma of 0.03
 C1-F1 \\sim C1-F2 \\sim C1-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.03
3. Rigid bond restraints
 C01O, C02O, C02Q, C02S, C013, C00R
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C01U, C02K, C02L, C02N, C00Z, C01M
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00M, O025, C02G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00H, O01Q, C020
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00M, O025, C02G, C1, F1, F2, F6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O00H, O01Q, C020, C2, F3, F4, F5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(C01O) \\sim Ueq, Uanis(C02O) \\sim Ueq, Uanis(C02Q) \\sim Ueq,
Uanis(C02S) \\sim Ueq, Uanis(C013) \\sim Ueq, Uanis(C00R) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(C01M) \\sim Ueq, Uanis(C01U) \\sim Ueq, Uanis(C02K) \\sim Ueq,
Uanis(C02L) \\sim Ueq, Uanis(C02N) \\sim Ueq, Uanis(C00Z) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00M) \\sim Ueq, Uanis(O025) \\sim Ueq, Uanis(C02G) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00H) \\sim Ueq, Uanis(O01Q) \\sim Ueq, Uanis(C020) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O00M) \\sim Ueq, Uanis(O025) \\sim Ueq, Uanis(C02G) \\sim Ueq, Uanis(C1)
\\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F6) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O00H) \\sim Ueq, Uanis(O01Q) \\sim Ueq, Uanis(C020) \\sim Ueq, Uanis(C2)
\\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(F5) \\sim Ueq: with
sigma of 0.005 and sigma for terminal atoms of 0.01
5.a Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y), C010(H010), C011(H011),
 C014(H014), C017(H017), C01A(H01A), C01B(H01B), C01H(H01H), C01J(H01J),
 C01K(H01K), C01V(H01V), C01W(H01W), C01X(H01X), C01Y(H01Y), C01Z(H01Z),
 C021(H021), C022(H022), C023(H023), C027(H027), C028(H028), C02A(H02G)
5.b Idealised Me refined as rotating group:
 C026(H02A,H02B,H02C), C029(H02D,H02E,H02F), C02B(H02H,H02I,H02J), C02C(H02K,
 H02L,H02M), C02D(H02N,H02O,H02P), C02K(H02Q,H02R,H02S), C02L(H02T,H02U,H02V),
 C02N(H02W,H02X,H02Y), C02O(H02Z,H,HA), C02Q(H02,HB,HC), C02R(H1,HD,HE),
 C02S(H2,HF,HG)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.50054(7) 0.50095(4) 0.56217(4) 0.0371(2) Uani 1 1 d . . . . .
Cu02 Cu 0.26046(7) 0.58704(4) 0.58404(4) 0.0357(2) Uani 1 1 d . . . . .
Cu03 Cu 0.32321(7) 0.46166(4) 0.49308(4) 0.0373(2) Uani 1 1 d . . . . .
Cu04 Cu 0.43638(7) 0.64072(4) 0.52963(4) 0.0382(2) Uani 1 1 d . . . . .
Cu05 Cu 0.01286(8) 1.13955(4) 0.95767(4) 0.0400(2) Uani 1 1 d . . . . .
Cu06 Cu -0.01296(8) 0.08996(4) 0.84178(4) 0.0397(2) Uani 1 1 d . . . . .
Cu07 Cu 0.08817(8) 1.00119(4) 0.96440(4) 0.0420(2) Uani 1 1 d . . . . .
Cu08 Cu -0.11785(8) 0.96639(5) 0.92033(4) 0.0426(2) Uani 1 1 d . . . . .
Cu09 Cu 0.22397(8) 1.08143(5) 0.90642(5) 0.0490(2) Uani 1 1 d . . . . .
Cu0A Cu 0.48837(8) 0.57819(6) 0.65707(5) 0.0479(2) Uani 1 1 d . . . . .
O00B O 0.2170(4) 0.5002(2) 0.6410(2) 0.0375(10) Uani 1 1 d . . . . .
O00C O 0.4950(4) 0.4209(3) 0.6363(3) 0.0460(12) Uani 1 1 d . . . . .
O00D O 0.2137(4) 0.4331(3) 0.5585(3) 0.0438(11) Uani 1 1 d . . . . .
O00E O 0.0292(5) 1.0072(2) 0.7845(2) 0.0418(11) Uani 1 1 d . . . . .
O00F O 0.1915(5) 0.9256(3) 0.9165(3) 0.0542(14) Uani 1 1 d . . . . .
O00G O -0.0922(5) 0.9398(3) 0.8303(3) 0.0491(13) Uani 1 1 d . . . . .
O00H O 0.4263(5) 0.7449(3) 0.5263(3) 0.0610(14) Uani 1 1 d . U . . .
N00I N 0.1786(5) 0.6634(3) 0.6392(3) 0.0379(12) Uani 1 1 d . . . . .
N00J N 0.0362(5) 0.1647(3) 0.7768(3) 0.0409(13) Uani 1 1 d . . . . .
O00K O 0.4577(5) 0.4953(4) 0.7168(3) 0.0561(14) Uani 1 1 d . . . . .
O00L O 0.2753(5) 1.0044(4) 0.8502(3) 0.0612(15) Uani 1 1 d . . . . .
O00M O -0.0001(7) 1.2458(4) 0.9555(4) 0.0771(18) Uani 1 1 d . U . . .
C00N C 0.0731(6) 0.2851(3) 0.7503(3) 0.0330(14) Uani 1 1 d . . . . .
C00O C 0.1314(6) 0.7888(3) 0.6624(3) 0.0351(14) Uani 1 1 d . . . . .
C00P C 0.1255(6) 0.2677(3) 0.6890(3) 0.0356(14) Uani 1 1 d . . . . .
N00Q N 0.3062(6) 0.1545(4) 0.8511(4) 0.0559(17) Uani 1 1 d . . . . .
C00R C 0.3562(6) 0.5601(4) 0.5021(3) 0.0366(14) Uani 1 1 d . U . . .
C00S C 0.1563(5) 0.3898(3) 0.6643(3) 0.0324(13) Uani 1 1 d . . . . .
C00T C 0.1994(6) 0.4452(4) 0.6179(3) 0.0353(14) Uani 1 1 d . . . . .
C00U C 0.1052(6) 0.4064(3) 0.7269(3) 0.0376(15) Uani 1 1 d . . . . .
H00U H 0.099098 0.452634 0.739021 0.045 Uiso 1 1 calc R U . . .
C00V C 0.0715(6) 0.7703(4) 0.7213(3) 0.0371(14) Uani 1 1 d . . . . .
C00W C 0.1836(6) 0.7333(3) 0.6243(3) 0.0372(14) Uani 1 1 d . . . . .
H00W H 0.224041 0.745941 0.586370 0.045 Uiso 1 1 calc R U . . .
C00X C 0.0662(6) 0.3563(3) 0.7683(3) 0.0370(14) Uani 1 1 d . . . . .
H00X H 0.034366 0.367872 0.808930 0.044 Uiso 1 1 calc R U . . .
C00Y C 0.0318(6) 0.2313(3) 0.7921(4) 0.0404(16) Uani 1 1 d . . . . .
H00Y H -0.000428 0.242882 0.832658 0.049 Uiso 1 1 calc R U . . .
C00Z C -0.0808(6) 1.0629(4) 0.9327(3) 0.0415(16) Uani 1 1 d . U . . .
C010 C 0.0930(7) 0.9143(4) 0.6853(4) 0.0446(17) Uani 1 1 d . . . . .
H010 H 0.099566 0.962331 0.674004 0.054 Uiso 1 1 calc R U . . .
C011 C 0.1303(7) 0.1958(4) 0.6738(4) 0.0481(18) Uani 1 1 d . . . . .
H011 H 0.163326 0.182013 0.634042 0.058 Uiso 1 1 calc R U . . .
N012 N 0.4378(7) 0.6560(4) 0.7173(4) 0.063(2) Uani 1 1 d . . . . .
C013 C 0.2915(6) 0.6259(4) 0.4824(3) 0.0372(14) Uani 1 1 d . U . . .
C014 C 0.0874(7) 0.1477(4) 0.7164(4) 0.0454(17) Uani 1 1 d . . . . .
H014 H 0.092229 0.101293 0.704970 0.054 Uiso 1 1 calc R U . . .
C015 C 0.3535(6) 0.2729(5) 0.8288(4) 0.0472(18) Uani 1 1 d . . . . .
C016 C 0.0345(6) 0.8952(3) 0.7443(3) 0.0357(14) Uani 1 1 d . . . . .
C017 C 0.1391(7) 0.8639(4) 0.6454(4) 0.0479(18) Uani 1 1 d . . . . .
H017 H 0.176336 0.877419 0.606427 0.058 Uiso 1 1 calc R U . . .
C018 C -0.0131(6) 0.9515(4) 0.7904(4) 0.0393(15) Uani 1 1 d . . . . .
C019 C 0.5932(6) 0.5923(4) 0.5841(4) 0.0462(18) Uani 1 1 d . . . . .
C01A C 0.1669(6) 0.3205(3) 0.6477(3) 0.0363(14) Uani 1 1 d . . . . .
H01A H 0.202551 0.308719 0.607960 0.044 Uiso 1 1 calc R U . . .
C01B C 0.0211(6) 0.8250(4) 0.7619(3) 0.0392(15) Uani 1 1 d . . . . .
H01B H -0.020359 0.813600 0.799818 0.047 Uiso 1 1 calc R U . . .
C01D C 0.1819(6) 1.0926(4) 0.9978(4) 0.0445(17) Uani 1 1 d . . . . .
C01E C 0.3997(6) 0.2544(5) 0.7671(4) 0.050(2) Uani 1 1 d . . . . .
C01F C 0.4667(6) 0.4357(5) 0.6952(4) 0.0496(19) Uani 1 1 d . . . . .
C01G C 0.2551(6) 0.9435(5) 0.8672(4) 0.0486(19) Uani 1 1 d . . . . .
C01H C 0.4398(6) 0.3104(5) 0.7237(4) 0.0498(19) Uani 1 1 d . . . . .
H01H H 0.470442 0.300736 0.682354 0.060 Uiso 1 1 calc R U . . .
C01I C 0.2436(7) 1.0941(4) 1.0460(4) 0.0490(18) Uani 1 1 d . . . . .
C01J C 0.0663(8) 0.6948(4) 0.7364(3) 0.0456(18) Uani 1 1 d . . . . .
H01J H 0.026176 0.679682 0.773548 0.055 Uiso 1 1 calc R U . . .
C01K C 0.1209(8) 0.6457(4) 0.6956(4) 0.0468(18) Uani 1 1 d . . . . .
H01K H 0.118664 0.596857 0.707063 0.056 Uiso 1 1 calc R U . . .
C01L C 0.4331(7) 0.3755(5) 0.7425(4) 0.053(2) Uani 1 1 d . . . . .
C01M C -0.1384(7) 1.1299(4) 0.9139(4) 0.0441(16) Uani 1 1 d . U . . .
C01N C 0.4045(7) 0.7805(5) 0.7478(4) 0.057(2) Uani 1 1 d . . . . .
C01O C 0.2010(7) 0.6761(4) 0.4316(4) 0.0484(17) Uani 1 1 d . U . . .
C01P C 0.6943(7) 0.5995(5) 0.5824(4) 0.0497(18) Uani 1 1 d . . . . .
O01Q O 0.5399(9) 0.7501(6) 0.4357(5) 0.107(3) Uani 1 1 d . U . . .
C01R C 0.3469(8) 0.7569(5) 0.8016(4) 0.060(2) Uani 1 1 d . . . . .
C01S C 0.3397(8) 1.1066(5) 1.0892(4) 0.058(2) Uani 1 1 d . . . . .
C01T C 0.8035(7) 0.6233(5) 0.6009(5) 0.055(2) Uani 1 1 d . . . . .
C01U C -0.2607(7) 1.1864(4) 0.8990(4) 0.057(2) Uani 1 1 d . U . . .
C01V C 0.3596(8) 0.1372(5) 0.7920(4) 0.054(2) Uani 1 1 d . . . . .
H01V H 0.365690 0.090575 0.780787 0.064 Uiso 1 1 calc R U . . .
C01W C 0.4042(8) 0.1864(5) 0.7489(4) 0.059(2) Uani 1 1 d . . . . .
H01W H 0.436549 0.174032 0.708516 0.071 Uiso 1 1 calc R U . . .
C01X C 0.3496(8) 0.3398(5) 0.8496(4) 0.062(2) Uani 1 1 d . . . . .
H01X H 0.320201 0.349781 0.891186 0.074 Uiso 1 1 calc R U . . .
C01Y C 0.3893(8) 0.3901(6) 0.8082(4) 0.066(2) Uani 1 1 d . . . . .
H01Y H 0.388750 0.434855 0.821796 0.079 Uiso 1 1 calc R U . . .
C01Z C 0.3046(8) 0.2156(6) 0.8696(4) 0.064(2) Uani 1 1 d . . . . .
H01Z H 0.271464 0.225393 0.910451 0.077 Uiso 1 1 calc R U . . .
C020 C 0.4816(11) 0.7741(7) 0.4825(6) 0.079(2) Uani 1 1 d . U . . .
C021 C 0.3775(9) 0.6382(6) 0.7755(5) 0.074(3) Uani 1 1 d . . . . .
H021 H 0.369593 0.590330 0.785843 0.089 Uiso 1 1 calc R U . . .
C022 C 0.2949(7) 0.8170(6) 0.8435(4) 0.063(2) Uani 1 1 d . . . . .
H022 H 0.254129 0.807314 0.882169 0.075 Uiso 1 1 calc R U . . .
C023 C 0.3709(8) 0.9036(6) 0.7662(4) 0.064(2) Uani 1 1 d . . . . .
H023 H 0.380335 0.951019 0.755146 0.077 Uiso 1 1 calc R U . . .
C024 C 0.3093(7) 0.8842(5) 0.8233(5) 0.059(2) Uani 1 1 d . . . . .
O025 O -0.0506(10) 1.2416(6) 1.0646(5) 0.113(3) Uani 1 1 d . U . . .
C026 C 0.9166(7) 0.5671(5) 0.5886(6) 0.068(3) Uani 1 1 d . . . . .
H02A H 0.919571 0.520696 0.615819 0.102 Uiso 1 1 calc R U . . .
H02B H 0.983788 0.583771 0.599785 0.102 Uiso 1 1 calc R U . . .
H02C H 0.918700 0.561065 0.542179 0.102 Uiso 1 1 calc R U . . .
C027 C 0.3291(10) 0.6888(6) 0.8182(5) 0.071(3) Uani 1 1 d . . . . .
H027 H 0.287348 0.676760 0.855716 0.086 Uiso 1 1 calc R U . . .
C028 C 0.4476(9) 0.7215(6) 0.7030(5) 0.070(3) Uani 1 1 d . . . . .
H028 H 0.482876 0.734110 0.663087 0.084 Uiso 1 1 calc R U . . .
C029 C 0.7978(8) 0.6976(5) 0.5595(7) 0.085(4) Uani 1 1 d . . . . .
H02D H 0.816445 0.691071 0.514000 0.128 Uiso 1 1 calc R U . . .
H02E H 0.854131 0.719043 0.577476 0.128 Uiso 1 1 calc R U . . .
H02F H 0.719086 0.729764 0.560654 0.128 Uiso 1 1 calc R U . . .
C02A C 0.4173(10) 0.8488(7) 0.7269(5) 0.077(3) Uani 1 1 d . . . . .
H02G H 0.455786 0.859019 0.687479 0.092 Uiso 1 1 calc R U . . .
C02B C 0.2795(10) 1.1694(6) 1.1299(6) 0.085(3) Uani 1 1 d . . . . .
H02H H 0.223224 1.153565 1.159426 0.127 Uiso 1 1 calc R U . . .
H02I H 0.239043 1.212678 1.099584 0.127 Uiso 1 1 calc R U . . .
H02J H 0.339090 1.180804 1.155637 0.127 Uiso 1 1 calc R U . . .
C02C C 0.3963(9) 1.0358(6) 1.1366(5) 0.080(3) Uani 1 1 d . . . . .
H02K H 0.456591 1.043948 1.164243 0.121 Uiso 1 1 calc R U . . .
H02L H 0.431577 0.997139 1.111061 0.121 Uiso 1 1 calc R U . . .
H02M H 0.336497 1.021603 1.164419 0.121 Uiso 1 1 calc R U . . .
C02D C 0.4339(9) 1.1283(8) 1.0429(6) 0.091(4) Uani 1 1 d . . . . .
H02N H 0.395746 1.168238 1.008685 0.137 Uiso 1 1 calc R U . . .
H02O H 0.475720 1.086631 1.022511 0.137 Uiso 1 1 calc R U . . .
H02P H 0.489213 1.143691 1.068562 0.137 Uiso 1 1 calc R U . . .
C02G C -0.0185(12) 1.2722(8) 1.0073(7) 0.095(3) Uani 1 1 d . U . . .
C02K C -0.3505(10) 1.1419(7) 0.8899(9) 0.113(4) Uani 1 1 d . U . . .
H02Q H -0.339911 1.124823 0.847327 0.169 Uiso 1 1 calc R U . . .
H02R H -0.429933 1.172871 0.891819 0.169 Uiso 1 1 calc R U . . .
H02S H -0.337683 1.100315 0.925023 0.169 Uiso 1 1 calc R U . . .
C02L C -0.3051(10) 1.2185(7) 0.9646(6) 0.098(4) Uani 1 1 d . U . . .
H02T H -0.283483 1.179961 1.002372 0.146 Uiso 1 1 calc R U . . .
H02U H -0.390035 1.237896 0.961597 0.146 Uiso 1 1 calc R U . . .
H02V H -0.268941 1.257259 0.969910 0.146 Uiso 1 1 calc R U . . .
C02N C -0.2647(12) 1.2451(8) 0.8455(7) 0.119(5) Uani 1 1 d . U . . .
H02W H -0.235268 1.282426 0.861413 0.178 Uiso 1 1 calc R U . . .
H02X H -0.345371 1.266198 0.829098 0.178 Uiso 1 1 calc R U . . .
H02Y H -0.216236 1.226382 0.810025 0.178 Uiso 1 1 calc R U . . .
C02O C 0.1729(13) 0.6278(7) 0.3844(7) 0.112(4) Uani 1 1 d . U . . .
H02Z H 0.178529 0.579393 0.408476 0.169 Uiso 1 1 calc R U . . .
H H 0.228654 0.624192 0.348944 0.169 Uiso 1 1 calc R U . . .
HA H 0.093701 0.649120 0.365766 0.169 Uiso 1 1 calc R U . . .
C02Q C 0.0947(11) 0.7121(9) 0.4627(6) 0.116(4) Uani 1 1 d . U . . .
H02 H 0.115588 0.731273 0.500896 0.174 Uiso 1 1 calc R U . . .
HB H 0.049752 0.677169 0.476823 0.174 Uiso 1 1 calc R U . . .
HC H 0.047603 0.751921 0.431204 0.174 Uiso 1 1 calc R U . . .
C02R C 0.7950(12) 0.6267(12) 0.6774(6) 0.145(8) Uani 1 1 d . . . . .
H1 H 0.728734 0.666818 0.685124 0.217 Uiso 1 1 calc R U . . .
HD H 0.867032 0.634320 0.693817 0.217 Uiso 1 1 calc R U . . .
HE H 0.783930 0.581088 0.700409 0.217 Uiso 1 1 calc R U . . .
C02S C 0.2575(13) 0.7287(8) 0.3886(8) 0.125(4) Uani 1 1 d . U . . .
H2 H 0.339328 0.704302 0.382360 0.187 Uiso 1 1 calc R U . . .
HF H 0.252992 0.771051 0.410170 0.187 Uiso 1 1 calc R U . . .
HG H 0.216132 0.744144 0.345886 0.187 Uiso 1 1 calc R U . . .
C2 C 0.4793(9) 0.8534(6) 0.4943(5) 0.089(3) Uani 1 1 d D U . . .
F3 F 0.3703(9) 0.8936(5) 0.5032(6) 0.161(3) Uani 1 1 d D U . . .
F4 F 0.5125(12) 0.8942(7) 0.4454(6) 0.196(5) Uani 1 1 d D U . . .
F5 F 0.5343(8) 0.8562(4) 0.5486(4) 0.125(3) Uani 1 1 d D U . . .
C1 C -0.0036(12) 1.3455(9) 1.0074(6) 0.126(4) Uani 1 1 d D U . . .
F1 F -0.0679(12) 1.3933(6) 0.9573(7) 0.188(4) Uani 1 1 d D U . . .
F2 F 0.1109(11) 1.3480(7) 0.9900(6) 0.181(4) Uani 1 1 d D U . . .
F6 F -0.0237(12) 1.3754(7) 1.0624(6) 0.201(5) Uani 1 1 d D U . . .


_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
Cu01 Cu01 2.5174(16) 2_666 ?
Cu01 Cu02 2.9092(11) . ?
Cu01 Cu03 2.5434(12) 2_666 ?
Cu01 Cu03 2.8235(11) . ?
Cu01 Cu04 2.5441(11) . ?
Cu01 Cu0A 2.5625(12) . ?
Cu01 O00C 1.983(5) . ?
Cu01 C00R 2.050(6) . ?
Cu01 C00R 2.279(7) 2_666 ?
Cu01 C019 2.368(7) . ?
Cu02 Cu04 2.6813(12) . ?
Cu02 Cu0A 3.0065(11) . ?
Cu02 O00B 2.042(5) . ?
Cu02 N00I 1.994(6) . ?
Cu02 C00R 2.039(7) . ?
Cu02 C013 2.137(7) . ?
Cu03 Cu04 3.0318(12) 2_666 ?
Cu03 O00D 1.947(5) . ?
Cu03 C00R 2.040(7) . ?
Cu03 C019 2.083(8) 2_666 ?
Cu03 C01P 2.091(7) 2_666 ?
Cu04 Cu0A 2.6729(13) . ?
Cu04 O00H 1.941(6) . ?
Cu04 C00R 2.134(7) . ?
Cu04 C013 2.053(6) . ?
Cu04 C019 2.060(7) . ?
Cu05 Cu06 2.6979(12) 1_565 ?
Cu05 Cu07 2.5224(11) . ?
Cu05 Cu08 2.9828(12) 2_577 ?
Cu05 Cu09 2.6822(14) . ?
Cu05 O00M 1.977(7) . ?
Cu05 C00Z 2.154(7) . ?
Cu05 C01D 2.054(7) . ?
Cu05 C01M 2.045(7) . ?
Cu06 Cu07 2.8511(11) 1_545 ?
Cu06 Cu09 3.0233(12) 1_545 ?
Cu06 O00E 2.042(5) 1_545 ?
Cu06 N00J 1.983(6) . ?
Cu06 C00Z 2.042(8) 1_545 ?
Cu06 C01M 2.130(8) 1_545 ?
Cu07 Cu07 2.5040(19) 2_577 ?
Cu07 Cu08 2.8400(13) . ?
Cu07 Cu08 2.5448(12) 2_577 ?
Cu07 Cu09 2.6302(14) . ?
Cu07 O00F 1.979(6) . ?
Cu07 C00Z 2.060(7) . ?
Cu07 C00Z 2.260(7) 2_577 ?
Cu07 C01D 2.457(7) . ?
Cu08 O00G 1.958(5) . ?
Cu08 C00Z 2.042(7) . ?
Cu08 C01D 2.102(8) 2_577 ?
Cu08 C01I 2.140(7) 2_577 ?
Cu09 O00L 1.950(6) . ?
Cu09 N00Q 2.077(8) 1_565 ?
Cu09 C01D 1.933(8) . ?
Cu0A O00K 1.945(6) . ?
Cu0A N012 2.017(7) . ?
Cu0A C019 1.939(8) . ?
O00B C00T 1.270(8) . ?
O00C C01F 1.282(9) . ?
O00D C00T 1.256(8) . ?
O00E C018 1.271(8) . ?
O00F C01G 1.294(10) . ?
O00G C018 1.261(9) . ?
O00H C020 1.240(13) . ?
N00I C00W 1.334(8) . ?
N00I C01K 1.361(10) . ?
N00J C00Y 1.333(8) . ?
N00J C014 1.397(10) . ?
O00K C01F 1.252(10) . ?
O00L C01G 1.239(11) . ?
O00M C02G 1.219(14) . ?
C00N C00P 1.419(9) . ?
C00N C00X 1.434(8) . ?
C00N C00Y 1.409(10) . ?
C00O C00V 1.420(10) . ?
C00O C00W 1.402(10) . ?
C00O C017 1.443(9) . ?
C00P C011 1.430(9) . ?
C00P C01A 1.391(10) . ?
N00Q C01V 1.384(11) . ?
N00Q C01Z 1.268(12) . ?
C00R C013 1.282(9) . ?
C00S C00T 1.489(9) . ?
C00S C00U 1.436(10) . ?
C00S C01A 1.380(9) . ?
C00U H00U 0.9300 . ?
C00U C00X 1.340(10) . ?
C00V C01B 1.419(10) . ?
C00V C01J 1.438(9) . ?
C00W H00W 0.9300 . ?
C00X H00X 0.9300 . ?
C00Y H00Y 0.9300 . ?
C00Z C01M 1.273(10) . ?
C010 H010 0.9300 . ?
C010 C016 1.416(10) . ?
C010 C017 1.343(11) . ?
C011 H011 0.9300 . ?
C011 C014 1.351(11) . ?
N012 C021 1.407(13) . ?
N012 C028 1.270(13) . ?
C013 C01O 1.507(10) . ?
C014 H014 0.9300 . ?
C015 C01E 1.408(11) . ?
C015 C01X 1.386(12) . ?
C015 C01Z 1.498(13) . ?
C016 C018 1.513(10) . ?
C016 C01B 1.378(9) . ?
C017 H017 0.9300 . ?
C019 C01P 1.223(11) . ?
C01A H01A 0.9300 . ?
C01B H01B 0.9300 . ?
C01D C01I 1.224(10) . ?
C01E C01H 1.448(12) . ?
C01E C01W 1.383(12) . ?
C01F C01L 1.509(11) . ?
C01G C024 1.537(12) . ?
C01H H01H 0.9300 . ?
C01H C01L 1.328(12) . ?
C01I C01S 1.516(10) . ?
C01J H01J 0.9300 . ?
C01J C01K 1.362(11) . ?
C01K H01K 0.9300 . ?
C01L C01Y 1.456(13) . ?
C01M C01U 1.541(10) . ?
C01N C01R 1.354(12) . ?
C01N C028 1.523(14) . ?
C01N C02A 1.350(14) . ?
C01O C02O 1.512(13) . ?
C01O C02Q 1.435(14) . ?
C01O C02S 1.505(14) . ?
C01P C01T 1.527(10) . ?
O01Q C020 1.231(14) . ?
C01R C022 1.516(14) . ?
C01R C027 1.356(13) . ?
C01S C02B 1.558(14) . ?
C01S C02C 1.523(13) . ?
C01S C02D 1.536(14) . ?
C01T C026 1.505(12) . ?
C01T C029 1.516(15) . ?
C01T C02R 1.557(15) . ?
C01U C02K 1.537(15) . ?
C01U C02L 1.565(15) . ?
C01U C02N 1.425(14) . ?
C01V H01V 0.9300 . ?
C01V C01W 1.382(13) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C01Y 1.348(13) . ?
C01Y H01Y 0.9300 . ?
C01Z H01Z 0.9300 . ?
C020 C2 1.553(16) . ?
C021 H021 0.9300 . ?
C021 C027 1.391(14) . ?
C022 H022 0.9300 . ?
C022 C024 1.335(13) . ?
C023 H023 0.9300 . ?
C023 C024 1.408(13) . ?
C023 C02A 1.394(15) . ?
O025 C02G 1.313(16) . ?
C026 H02A 0.9600 . ?
C026 H02B 0.9600 . ?
C026 H02C 0.9600 . ?
C027 H027 0.9300 . ?
C028 H028 0.9300 . ?
C029 H02D 0.9600 . ?
C029 H02E 0.9600 . ?
C029 H02F 0.9600 . ?
C02A H02G 0.9300 . ?
C02B H02H 0.9600 . ?
C02B H02I 0.9600 . ?
C02B H02J 0.9600 . ?
C02C H02K 0.9600 . ?
C02C H02L 0.9600 . ?
C02C H02M 0.9600 . ?
C02D H02N 0.9600 . ?
C02D H02O 0.9600 . ?
C02D H02P 0.9600 . ?
C02G C1 1.449(19) . ?
C02K H02Q 0.9600 . ?
C02K H02R 0.9600 . ?
C02K H02S 0.9600 . ?
C02L H02T 0.9600 . ?
C02L H02U 0.9600 . ?
C02L H02V 0.9600 . ?
C02N H02W 0.9600 . ?
C02N H02X 0.9600 . ?
C02N H02Y 0.9600 . ?
C02O H02Z 0.9600 . ?
C02O H 0.9600 . ?
C02O HA 0.9600 . ?
C02Q H02 0.9600 . ?
C02Q HB 0.9600 . ?
C02Q HC 0.9600 . ?
C02R H1 0.9600 . ?
C02R HD 0.9600 . ?
C02R HE 0.9600 . ?
C02S H2 0.9600 . ?
C02S HF 0.9600 . ?
C02S HG 0.9600 . ?
C2 F3 1.324(10) . ?
C2 F4 1.285(10) . ?
C2 F5 1.292(9) . ?
C1 F1 1.338(11) . ?
C1 F2 1.389(11) . ?
C1 F6 1.310(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
Cu01 Cu01 Cu02 103.04(4) 2_666 . ?
Cu01 Cu01 Cu03 56.53(4) 2_666 . ?
Cu01 Cu01 Cu03 67.82(4) 2_666 2_666 ?
Cu01 Cu01 Cu04 84.67(4) 2_666 . ?
Cu01 Cu01 Cu0A 147.22(6) 2_666 . ?
Cu03 Cu01 Cu02 131.53(4) 2_666 . ?
Cu03 Cu01 Cu02 66.66(3) . . ?
Cu03 Cu01 Cu03 124.35(3) 2_666 . ?
Cu03 Cu01 Cu04 73.16(3) 2_666 . ?
Cu03 Cu01 Cu0A 95.40(4) 2_666 . ?
Cu04 Cu01 Cu02 58.45(3) . . ?
Cu04 Cu01 Cu03 100.27(3) . . ?
Cu04 Cu01 Cu0A 63.12(4) . . ?
Cu0A Cu01 Cu02 66.31(3) . . ?
Cu0A Cu01 Cu03 131.67(4) . . ?
O00C Cu01 Cu01 128.97(16) . 2_666 ?
O00C Cu01 Cu02 93.16(15) . . ?
O00C Cu01 Cu03 130.64(15) . 2_666 ?
O00C Cu01 Cu03 88.52(15) . . ?
O00C Cu01 Cu04 142.20(16) . . ?
O00C Cu01 Cu0A 83.53(15) . . ?
O00C Cu01 C00R 101.2(2) . 2_666 ?
O00C Cu01 C00R 123.7(2) . . ?
O00C Cu01 C019 118.1(3) . . ?
C00R Cu01 Cu01 58.8(2) . 2_666 ?
C00R Cu01 Cu01 50.31(16) 2_666 2_666 ?
C00R Cu01 Cu02 152.97(16) 2_666 . ?
C00R Cu01 Cu02 44.5(2) . . ?
C00R Cu01 Cu03 49.69(17) 2_666 2_666 ?
C00R Cu01 Cu03 104.8(2) . 2_666 ?
C00R Cu01 Cu03 90.76(16) 2_666 . ?
C00R Cu01 Cu03 46.21(18) . . ?
C00R Cu01 Cu04 115.18(17) 2_666 . ?
C00R Cu01 Cu04 54.06(19) . . ?
C00R Cu01 Cu0A 137.55(17) 2_666 . ?
C00R Cu01 Cu0A 102.25(19) . . ?
C00R Cu01 C00R 109.1(2) . 2_666 ?
C00R Cu01 C019 103.3(3) . . ?
C00R Cu01 C019 98.1(2) 2_666 . ?
C019 Cu01 Cu01 108.4(2) . 2_666 ?
C019 Cu01 Cu02 95.02(17) . . ?
C019 Cu01 Cu03 50.0(2) . 2_666 ?
C019 Cu01 Cu03 149.30(18) . . ?
C019 Cu01 Cu04 49.44(17) . . ?
C019 Cu01 Cu0A 46.1(2) . . ?
Cu01 Cu02 Cu0A 51.30(3) . . ?
Cu04 Cu02 Cu01 53.95(3) . . ?
Cu04 Cu02 Cu0A 55.71(3) . . ?
O00B Cu02 Cu01 93.64(13) . . ?
O00B Cu02 Cu04 146.21(13) . . ?
O00B Cu02 Cu0A 98.26(13) . . ?
O00B Cu02 C013 140.7(2) . . ?
N00I Cu02 Cu01 138.91(17) . . ?
N00I Cu02 Cu04 103.07(17) . . ?
N00I Cu02 Cu0A 87.77(16) . . ?
N00I Cu02 O00B 96.2(2) . . ?
N00I Cu02 C00R 149.5(2) . . ?
N00I Cu02 C013 116.6(2) . . ?
C00R Cu02 Cu01 44.80(18) . . ?
C00R Cu02 Cu04 51.58(19) . . ?
C00R Cu02 Cu0A 89.07(18) . . ?
C00R Cu02 O00B 114.3(2) . . ?
C00R Cu02 C013 35.6(3) . . ?
C013 Cu02 Cu01 76.08(19) . . ?
C013 Cu02 Cu04 48.83(17) . . ?
C013 Cu02 Cu0A 103.72(17) . . ?
Cu01 Cu03 Cu01 55.65(3) 2_666 . ?
Cu01 Cu03 Cu04 53.43(3) 2_666 2_666 ?
Cu01 Cu03 Cu04 71.11(3) . 2_666 ?
O00D Cu03 Cu01 108.12(14) . . ?
O00D Cu03 Cu01 163.58(14) . 2_666 ?
O00D Cu03 Cu04 122.57(15) . 2_666 ?
O00D Cu03 C00R 113.7(2) . . ?
O00D Cu03 C019 129.6(3) . 2_666 ?
O00D Cu03 C01P 101.1(3) . 2_666 ?
C00R Cu03 Cu01 46.50(18) . . ?
C00R Cu03 Cu01 58.4(2) . 2_666 ?
C00R Cu03 Cu04 105.20(19) . 2_666 ?
C00R Cu03 C019 116.7(3) . 2_666 ?
C00R Cu03 C01P 138.8(3) . 2_666 ?
C019 Cu03 Cu01 106.77(18) 2_666 . ?
C019 Cu03 Cu01 60.6(2) 2_666 2_666 ?
C019 Cu03 Cu04 42.68(19) 2_666 2_666 ?
C019 Cu03 C01P 34.1(3) 2_666 2_666 ?
C01P Cu03 Cu01 140.3(2) 2_666 . ?
C01P Cu03 Cu01 92.3(2) 2_666 2_666 ?
C01P Cu03 Cu04 70.7(2) 2_666 2_666 ?
Cu01 Cu04 Cu02 67.60(3) . . ?
Cu01 Cu04 Cu03 53.41(3) . 2_666 ?
Cu01 Cu04 Cu0A 58.77(3) . . ?
Cu02 Cu04 Cu03 120.96(4) . 2_666 ?
Cu0A Cu04 Cu02 68.32(3) . . ?
Cu0A Cu04 Cu03 82.65(3) . 2_666 ?
O00H Cu04 Cu01 161.68(19) . . ?
O00H Cu04 Cu02 119.51(19) . . ?
O00H Cu04 Cu03 117.59(19) . 2_666 ?
O00H Cu04 Cu0A 106.5(2) . . ?
O00H Cu04 C00R 146.9(3) . . ?
O00H Cu04 C013 111.3(3) . . ?
O00H Cu04 C019 101.4(3) . . ?
C00R Cu04 Cu01 51.07(17) . . ?
C00R Cu04 Cu02 48.49(19) . . ?
C00R Cu04 Cu03 88.20(18) . 2_666 ?
C00R Cu04 Cu0A 96.56(18) . . ?
C013 Cu04 Cu01 86.45(19) . . ?
C013 Cu04 Cu02 51.62(19) . . ?
C013 Cu04 Cu03 116.9(2) . 2_666 ?
C013 Cu04 Cu0A 118.87(19) . . ?
C013 Cu04 C00R 35.6(3) . . ?
C013 Cu04 C019 147.3(3) . . ?
C019 Cu04 Cu01 60.8(2) . . ?
C019 Cu04 Cu02 110.3(2) . . ?
C019 Cu04 Cu03 43.3(2) . 2_666 ?
C019 Cu04 Cu0A 46.2(2) . . ?
C019 Cu04 C00R 111.7(3) . . ?
Cu06 Cu05 Cu08 120.38(4) 1_565 2_577 ?
Cu07 Cu05 Cu06 66.11(3) . 1_565 ?
Cu07 Cu05 Cu08 54.29(3) . 2_577 ?
Cu07 Cu05 Cu09 60.62(3) . . ?
Cu09 Cu05 Cu06 68.38(4) . 1_565 ?
Cu09 Cu05 Cu08 83.09(3) . 2_577 ?
O00M Cu05 Cu06 118.8(2) . 1_565 ?
O00M Cu05 Cu07 164.6(2) . . ?
O00M Cu05 Cu08 119.1(2) . 2_577 ?
O00M Cu05 Cu09 106.3(2) . . ?
O00M Cu05 C00Z 143.4(3) . . ?
O00M Cu05 C01D 101.2(3) . . ?
O00M Cu05 C01M 108.2(3) . . ?
C00Z Cu05 Cu06 48.2(2) . 1_565 ?
C00Z Cu05 Cu07 51.53(18) . . ?
C00Z Cu05 Cu08 89.62(17) . 2_577 ?
C00Z Cu05 Cu09 98.9(2) . . ?
C01D Cu05 Cu06 110.4(2) . 1_565 ?
C01D Cu05 Cu07 64.0(2) . . ?
C01D Cu05 Cu08 44.8(2) . 2_577 ?
C01D Cu05 Cu09 45.8(2) . . ?
C01D Cu05 C00Z 115.4(3) . . ?
C01M Cu05 Cu06 51.1(2) . 1_565 ?
C01M Cu05 Cu07 86.3(2) . . ?
C01M Cu05 Cu08 118.9(2) . 2_577 ?
C01M Cu05 Cu09 119.0(2) . . ?
C01M Cu05 C00Z 35.2(3) . . ?
C01M Cu05 C01D 150.3(3) . . ?
Cu05 Cu06 Cu07 53.99(3) 1_545 1_545 ?
Cu05 Cu06 Cu09 55.56(3) 1_545 1_545 ?
Cu07 Cu06 Cu09 53.10(3) 1_545 1_545 ?
O00E Cu06 Cu05 149.45(13) 1_545 1_545 ?
O00E Cu06 Cu07 96.31(13) 1_545 1_545 ?
O00E Cu06 Cu09 102.88(14) 1_545 1_545 ?
O00E Cu06 C00Z 115.1(2) 1_545 1_545 ?
O00E Cu06 C01M 140.1(2) 1_545 1_545 ?
N00J Cu06 Cu05 100.61(17) . 1_545 ?
N00J Cu06 Cu07 134.03(17) . 1_545 ?
N00J Cu06 Cu09 81.00(17) . 1_545 ?
N00J Cu06 O00E 96.2(2) . 1_545 ?
N00J Cu06 C00Z 148.8(3) . 1_545 ?
N00J Cu06 C01M 117.1(3) . 1_545 ?
C00Z Cu06 Cu05 51.84(19) 1_545 1_545 ?
C00Z Cu06 Cu07 46.23(19) 1_545 1_545 ?
C00Z Cu06 Cu09 91.41(19) 1_545 1_545 ?
C00Z Cu06 C01M 35.4(3) 1_545 1_545 ?
C01M Cu06 Cu05 48.37(19) 1_545 1_545 ?
C01M Cu06 Cu07 76.73(19) 1_545 1_545 ?
C01M Cu06 Cu09 103.56(19) 1_545 1_545 ?
Cu05 Cu07 Cu06 59.90(3) . 1_565 ?
Cu05 Cu07 Cu08 72.12(4) . 2_577 ?
Cu05 Cu07 Cu08 100.88(4) . . ?
Cu05 Cu07 Cu09 62.70(4) . . ?
Cu07 Cu07 Cu05 84.38(5) 2_577 . ?
Cu07 Cu07 Cu06 103.85(5) 2_577 1_565 ?
Cu07 Cu07 Cu08 56.46(4) 2_577 . ?
Cu07 Cu07 Cu08 68.46(4) 2_577 2_577 ?
Cu07 Cu07 Cu09 146.34(6) 2_577 . ?
Cu08 Cu07 Cu06 132.01(4) 2_577 1_565 ?
Cu08 Cu07 Cu06 67.13(3) . 1_565 ?
Cu08 Cu07 Cu08 124.91(4) 2_577 . ?
Cu08 Cu07 Cu09 93.31(4) 2_577 . ?
Cu09 Cu07 Cu06 66.81(3) . 1_565 ?
Cu09 Cu07 Cu08 133.00(4) . . ?
O00F Cu07 Cu05 140.69(19) . . ?
O00F Cu07 Cu06 91.89(16) . 1_565 ?
O00F Cu07 Cu07 131.70(19) . 2_577 ?
O00F Cu07 Cu08 90.84(16) . . ?
O00F Cu07 Cu08 129.65(15) . 2_577 ?
O00F Cu07 Cu09 81.84(18) . . ?
O00F Cu07 C00Z 124.9(2) . . ?
O00F Cu07 C00Z 102.5(3) . 2_577 ?
O00F Cu07 C01D 115.4(2) . . ?
C00Z Cu07 Cu05 54.97(19) . . ?
C00Z Cu07 Cu05 114.50(18) 2_577 . ?
C00Z Cu07 Cu06 154.36(19) 2_577 1_565 ?
C00Z Cu07 Cu06 45.7(2) . 1_565 ?
C00Z Cu07 Cu07 50.92(19) 2_577 2_577 ?
C00Z Cu07 Cu07 58.4(2) . 2_577 ?
C00Z Cu07 Cu08 105.1(2) . 2_577 ?
C00Z Cu07 Cu08 45.92(19) . . ?
C00Z Cu07 Cu08 49.86(18) 2_577 2_577 ?
C00Z Cu07 Cu08 91.25(18) 2_577 . ?
C00Z Cu07 Cu09 103.1(2) . . ?
C00Z Cu07 Cu09 135.70(18) 2_577 . ?
C00Z Cu07 C00Z 109.3(2) . 2_577 ?
C00Z Cu07 C01D 103.6(2) . . ?
C00Z Cu07 C01D 97.9(2) 2_577 . ?
C01D Cu07 Cu05 48.71(16) . . ?
C01D Cu07 Cu06 94.87(16) . 1_565 ?
C01D Cu07 Cu07 108.5(2) . 2_577 ?
C01D Cu07 Cu08 149.26(16) . . ?
C01D Cu07 Cu08 49.65(19) . 2_577 ?
C01D Cu07 Cu09 44.50(19) . . ?
Cu07 Cu08 Cu05 70.82(3) . 2_577 ?
Cu07 Cu08 Cu05 53.59(3) 2_577 2_577 ?
Cu07 Cu08 Cu07 55.09(4) 2_577 . ?
O00G Cu08 Cu05 121.83(17) . 2_577 ?
O00G Cu08 Cu07 108.79(16) . . ?
O00G Cu08 Cu07 163.59(16) . 2_577 ?
O00G Cu08 C00Z 114.9(3) . . ?
O00G Cu08 C01D 126.6(3) . 2_577 ?
O00G Cu08 C01I 99.6(3) . 2_577 ?
C00Z Cu08 Cu05 104.90(18) . 2_577 ?
C00Z Cu08 Cu07 46.44(19) . . ?
C00Z Cu08 Cu07 57.8(2) . 2_577 ?
C00Z Cu08 C01D 118.4(3) . 2_577 ?
C00Z Cu08 C01I 138.5(3) . 2_577 ?
C01D Cu08 Cu05 43.51(18) 2_577 2_577 ?
C01D Cu08 Cu07 63.0(2) 2_577 2_577 ?
C01D Cu08 Cu07 108.18(19) 2_577 . ?
C01D Cu08 C01I 33.5(3) 2_577 2_577 ?
C01I Cu08 Cu05 72.2(2) 2_577 2_577 ?
C01I Cu08 Cu07 93.6(2) 2_577 2_577 ?
C01I Cu08 Cu07 141.4(2) 2_577 . ?
Cu05 Cu09 Cu06 56.06(3) . 1_565 ?
Cu07 Cu09 Cu05 56.68(3) . . ?
Cu07 Cu09 Cu06 60.09(3) . 1_565 ?
O00L Cu09 Cu05 132.10(18) . . ?
O00L Cu09 Cu06 80.48(18) . 1_565 ?
O00L Cu09 Cu07 86.1(2) . . ?
O00L Cu09 N00Q 94.9(3) . 1_565 ?
N00Q Cu09 Cu05 117.2(2) 1_565 . ?
N00Q Cu09 Cu06 110.71(18) 1_565 1_565 ?
N00Q Cu09 Cu07 170.51(18) 1_565 . ?
C01D Cu09 Cu05 49.7(2) . . ?
C01D Cu09 Cu06 102.2(2) . 1_565 ?
C01D Cu09 Cu07 63.0(2) . . ?
C01D Cu09 O00L 140.2(3) . . ?
C01D Cu09 N00Q 119.8(3) . 1_565 ?
Cu01 Cu0A Cu02 62.39(3) . . ?
Cu01 Cu0A Cu04 58.10(3) . . ?
Cu04 Cu0A Cu02 55.97(3) . . ?
O00K Cu0A Cu01 87.46(16) . . ?
O00K Cu0A Cu02 86.55(16) . . ?
O00K Cu0A Cu04 136.91(15) . . ?
O00K Cu0A N012 98.4(3) . . ?
N012 Cu0A Cu01 164.1(2) . . ?
N012 Cu0A Cu02 103.0(2) . . ?
N012 Cu0A Cu04 109.4(2) . . ?
C019 Cu0A Cu01 61.6(2) . . ?
C019 Cu0A Cu02 102.3(2) . . ?
C019 Cu0A Cu04 50.0(2) . . ?
C019 Cu0A O00K 137.0(3) . . ?
C019 Cu0A N012 119.6(3) . . ?
C00T O00B Cu02 124.1(4) . . ?
C01F O00C Cu01 120.6(5) . . ?
C00T O00D Cu03 129.3(4) . . ?
C018 O00E Cu06 125.6(5) . 1_565 ?
C01G O00F Cu07 121.5(5) . . ?
C018 O00G Cu08 127.5(4) . . ?
C020 O00H Cu04 118.2(7) . . ?
C00W N00I Cu02 121.1(5) . . ?
C00W N00I C01K 117.1(6) . . ?
C01K N00I Cu02 121.6(4) . . ?
C00Y N00J Cu06 120.8(5) . . ?
C00Y N00J C014 117.3(6) . . ?
C014 N00J Cu06 121.6(4) . . ?
C01F O00K Cu0A 119.1(5) . . ?
C01G O00L Cu09 119.6(6) . . ?
C02G O00M Cu05 119.1(9) . . ?
C00P C00N C00X 118.8(6) . . ?
C00Y C00N C00P 118.9(6) . . ?
C00Y C00N C00X 122.2(6) . . ?
C00V C00O C017 118.3(6) . . ?
C00W C00O C00V 119.1(6) . . ?
C00W C00O C017 122.6(7) . . ?
C00N C00P C011 116.4(6) . . ?
C01A C00P C00N 119.2(6) . . ?
C01A C00P C011 124.4(6) . . ?
C01V N00Q Cu09 119.4(6) . 1_545 ?
C01Z N00Q Cu09 120.9(7) . 1_545 ?
C01Z N00Q C01V 119.6(8) . . ?
Cu01 C00R Cu01 70.9(2) . 2_666 ?
Cu01 C00R Cu04 74.9(2) . . ?
Cu02 C00R Cu01 160.3(3) . 2_666 ?
Cu02 C00R Cu01 90.7(3) . . ?
Cu02 C00R Cu03 101.1(3) . . ?
Cu02 C00R Cu04 79.9(2) . . ?
Cu03 C00R Cu01 71.9(2) . 2_666 ?
Cu03 C00R Cu01 87.3(3) . . ?
Cu03 C00R Cu04 162.2(3) . . ?
Cu04 C00R Cu01 101.1(3) . 2_666 ?
C013 C00R Cu01 122.6(5) . 2_666 ?
C013 C00R Cu01 142.9(5) . . ?
C013 C00R Cu02 76.3(5) . . ?
C013 C00R Cu03 129.0(5) . . ?
C013 C00R Cu04 68.8(4) . . ?
C00U C00S C00T 121.3(6) . . ?
C01A C00S C00T 119.9(6) . . ?
C01A C00S C00U 118.7(6) . . ?
O00B C00T C00S 118.1(6) . . ?
O00D C00T O00B 126.0(6) . . ?
O00D C00T C00S 115.9(6) . . ?
C00S C00U H00U 119.5 . . ?
C00X C00U C00S 121.0(6) . . ?
C00X C00U H00U 119.5 . . ?
C00O C00V C01J 116.3(6) . . ?
C01B C00V C00O 120.2(6) . . ?
C01B C00V C01J 123.5(7) . . ?
N00I C00W C00O 123.8(7) . . ?
N00I C00W H00W 118.1 . . ?
C00O C00W H00W 118.1 . . ?
C00N C00X H00X 119.7 . . ?
C00U C00X C00N 120.6(6) . . ?
C00U C00X H00X 119.7 . . ?
N00J C00Y C00N 123.8(7) . . ?
N00J C00Y H00Y 118.1 . . ?
C00N C00Y H00Y 118.1 . . ?
Cu05 C00Z Cu07 99.7(3) . 2_577 ?
Cu06 C00Z Cu05 80.0(3) 1_565 . ?
Cu06 C00Z Cu07 88.1(3) 1_565 . ?
Cu06 C00Z Cu07 157.6(4) 1_565 2_577 ?
Cu07 C00Z Cu05 73.5(2) . . ?
Cu07 C00Z Cu07 70.7(2) . 2_577 ?
Cu08 C00Z Cu05 161.1(4) . . ?
Cu08 C00Z Cu06 100.8(3) . 1_565 ?
Cu08 C00Z Cu07 72.3(2) . 2_577 ?
Cu08 C00Z Cu07 87.6(3) . . ?
C01M C00Z Cu05 67.7(4) . . ?
C01M C00Z Cu06 76.0(5) . 1_565 ?
C01M C00Z Cu07 124.8(6) . 2_577 ?
C01M C00Z Cu07 139.9(6) . . ?
C01M C00Z Cu08 131.0(6) . . ?
C016 C010 H010 119.6 . . ?
C017 C010 H010 119.6 . . ?
C017 C010 C016 120.8(6) . . ?
C00P C011 H011 119.5 . . ?
C014 C011 C00P 120.9(7) . . ?
C014 C011 H011 119.5 . . ?
C021 N012 Cu0A 117.3(7) . . ?
C028 N012 Cu0A 124.0(8) . . ?
C028 N012 C021 118.3(9) . . ?
Cu04 C013 Cu02 79.6(2) . . ?
C00R C013 Cu02 68.0(4) . . ?
C00R C013 Cu04 75.7(4) . . ?
C00R C013 C01O 146.9(7) . . ?
C01O C013 Cu02 126.7(5) . . ?
C01O C013 Cu04 132.2(5) . . ?
N00J C014 H014 118.7 . . ?
C011 C014 N00J 122.6(6) . . ?
C011 C014 H014 118.7 . . ?
C01E C015 C01Z 114.8(8) . . ?
C01X C015 C01E 123.1(8) . . ?
C01X C015 C01Z 122.1(7) . . ?
C010 C016 C018 120.5(6) . . ?
C01B C016 C010 121.3(6) . . ?
C01B C016 C018 118.2(7) . . ?
C00O C017 H017 119.8 . . ?
C010 C017 C00O 120.5(7) . . ?
C010 C017 H017 119.8 . . ?
O00E C018 C016 116.7(7) . . ?
O00G C018 O00E 125.9(7) . . ?
O00G C018 C016 117.4(6) . . ?
Cu03 C019 Cu01 69.4(2) 2_666 . ?
Cu04 C019 Cu01 69.7(2) . . ?
Cu04 C019 Cu03 94.0(3) . 2_666 ?
Cu0A C019 Cu01 72.2(2) . . ?
Cu0A C019 Cu03 139.7(4) . 2_666 ?
Cu0A C019 Cu04 83.8(3) . . ?
C01P C019 Cu01 136.1(6) . . ?
C01P C019 Cu03 73.3(5) . 2_666 ?
C01P C019 Cu04 136.0(7) . . ?
C01P C019 Cu0A 132.7(6) . . ?
C00P C01A H01A 119.2 . . ?
C00S C01A C00P 121.7(6) . . ?
C00S C01A H01A 119.2 . . ?
C00V C01B H01B 120.5 . . ?
C016 C01B C00V 118.9(7) . . ?
C016 C01B H01B 120.5 . . ?
Cu05 C01D Cu07 67.3(2) . . ?
Cu05 C01D Cu08 91.7(3) . 2_577 ?
Cu08 C01D Cu07 67.3(2) 2_577 . ?
Cu09 C01D Cu05 84.5(3) . . ?
Cu09 C01D Cu07 72.5(2) . . ?
Cu09 C01D Cu08 137.7(4) . 2_577 ?
C01I C01D Cu05 140.0(7) . . ?
C01I C01D Cu07 134.4(6) . . ?
C01I C01D Cu08 74.9(5) . 2_577 ?
C01I C01D Cu09 130.4(7) . . ?
C015 C01E C01H 116.7(7) . . ?
C01W C01E C015 121.2(9) . . ?
C01W C01E C01H 122.1(7) . . ?
O00C C01F C01L 115.9(8) . . ?
O00K C01F O00C 127.6(7) . . ?
O00K C01F C01L 116.4(7) . . ?
O00F C01G C024 117.3(8) . . ?
O00L C01G O00F 127.0(8) . . ?
O00L C01G C024 115.6(8) . . ?
C01E C01H H01H 119.7 . . ?
C01L C01H C01E 120.6(7) . . ?
C01L C01H H01H 119.7 . . ?
C01D C01I Cu08 71.5(5) . 2_577 ?
C01D C01I C01S 162.8(9) . . ?
C01S C01I Cu08 125.6(6) . 2_577 ?
C00V C01J H01J 120.4 . . ?
C01K C01J C00V 119.2(7) . . ?
C01K C01J H01J 120.4 . . ?
N00I C01K C01J 124.5(6) . . ?
N00I C01K H01K 117.8 . . ?
C01J C01K H01K 117.8 . . ?
C01H C01L C01F 120.5(8) . . ?
C01H C01L C01Y 120.0(8) . . ?
C01Y C01L C01F 119.5(8) . . ?
Cu05 C01M Cu06 80.5(3) . 1_565 ?
C00Z C01M Cu05 77.1(5) . . ?
C00Z C01M Cu06 68.5(5) . 1_565 ?
C00Z C01M C01U 147.4(8) . . ?
C01U C01M Cu05 130.3(5) . . ?
C01U C01M Cu06 126.2(6) . 1_565 ?
C01R C01N C028 112.4(9) . . ?
C02A C01N C01R 129.0(10) . . ?
C02A C01N C028 118.3(9) . . ?
C013 C01O C02O 106.3(7) . . ?
C02Q C01O C013 111.8(8) . . ?
C02Q C01O C02O 110.2(10) . . ?
C02Q C01O C02S 113.8(11) . . ?
C02S C01O C013 109.6(7) . . ?
C02S C01O C02O 104.7(11) . . ?
C019 C01P Cu03 72.6(5) . 2_666 ?
C019 C01P C01T 159.5(8) . . ?
C01T C01P Cu03 127.9(6) . 2_666 ?
C01N C01R C022 112.9(9) . . ?
C01N C01R C027 127.0(10) . . ?
C027 C01R C022 120.0(9) . . ?
C01I C01S C02B 107.5(7) . . ?
C01I C01S C02C 109.7(7) . . ?
C01I C01S C02D 108.1(7) . . ?
C02C C01S C02B 110.2(8) . . ?
C02C C01S C02D 109.9(9) . . ?
C02D C01S C02B 111.4(9) . . ?
C01P C01T C02R 105.1(8) . . ?
C026 C01T C01P 111.1(7) . . ?
C026 C01T C029 110.6(8) . . ?
C026 C01T C02R 109.0(10) . . ?
C029 C01T C01P 108.1(7) . . ?
C029 C01T C02R 112.9(10) . . ?
C01M C01U C02L 108.9(7) . . ?
C02K C01U C01M 106.6(7) . . ?
C02K C01U C02L 101.2(10) . . ?
C02N C01U C01M 115.5(9) . . ?
C02N C01U C02K 113.6(10) . . ?
C02N C01U C02L 109.9(10) . . ?
N00Q C01V H01V 118.7 . . ?
C01W C01V N00Q 122.6(8) . . ?
C01W C01V H01V 118.7 . . ?
C01E C01W H01W 120.8 . . ?
C01V C01W C01E 118.5(8) . . ?
C01V C01W H01W 120.8 . . ?
C015 C01X H01X 120.8 . . ?
C01Y C01X C015 118.4(8) . . ?
C01Y C01X H01X 120.8 . . ?
C01L C01Y H01Y 119.4 . . ?
C01X C01Y C01L 121.1(9) . . ?
C01X C01Y H01Y 119.4 . . ?
N00Q C01Z C015 123.1(8) . . ?
N00Q C01Z H01Z 118.5 . . ?
C015 C01Z H01Z 118.5 . . ?
O00H C020 C2 110.8(10) . . ?
O01Q C020 O00H 131.6(11) . . ?
O01Q C020 C2 117.4(11) . . ?
N012 C021 H021 118.5 . . ?
C027 C021 N012 123.0(10) . . ?
C027 C021 H021 118.5 . . ?
C01R C022 H022 121.0 . . ?
C024 C022 C01R 118.0(9) . . ?
C024 C022 H022 121.0 . . ?
C024 C023 H023 121.4 . . ?
C02A C023 H023 121.4 . . ?
C02A C023 C024 117.2(9) . . ?
C022 C024 C01G 116.3(9) . . ?
C022 C024 C023 125.0(10) . . ?
C023 C024 C01G 118.7(9) . . ?
C01T C026 H02A 109.5 . . ?
C01T C026 H02B 109.5 . . ?
C01T C026 H02C 109.5 . . ?
H02A C026 H02B 109.5 . . ?
H02A C026 H02C 109.5 . . ?
H02B C026 H02C 109.5 . . ?
C01R C027 C021 115.7(10) . . ?
C01R C027 H027 122.2 . . ?
C021 C027 H027 122.2 . . ?
N012 C028 C01N 123.4(10) . . ?
N012 C028 H028 118.3 . . ?
C01N C028 H028 118.3 . . ?
C01T C029 H02D 109.5 . . ?
C01T C029 H02E 109.5 . . ?
C01T C029 H02F 109.5 . . ?
H02D C029 H02E 109.5 . . ?
H02D C029 H02F 109.5 . . ?
H02E C029 H02F 109.5 . . ?
C01N C02A C023 117.8(9) . . ?
C01N C02A H02G 121.1 . . ?
C023 C02A H02G 121.1 . . ?
C01S C02B H02H 109.5 . . ?
C01S C02B H02I 109.5 . . ?
C01S C02B H02J 109.5 . . ?
H02H C02B H02I 109.5 . . ?
H02H C02B H02J 109.5 . . ?
H02I C02B H02J 109.5 . . ?
C01S C02C H02K 109.5 . . ?
C01S C02C H02L 109.5 . . ?
C01S C02C H02M 109.5 . . ?
H02K C02C H02L 109.5 . . ?
H02K C02C H02M 109.5 . . ?
H02L C02C H02M 109.5 . . ?
C01S C02D H02N 109.5 . . ?
C01S C02D H02O 109.5 . . ?
C01S C02D H02P 109.5 . . ?
H02N C02D H02O 109.5 . . ?
H02N C02D H02P 109.5 . . ?
H02O C02D H02P 109.5 . . ?
O00M C02G O025 127.4(13) . . ?
O00M C02G C1 117.9(13) . . ?
O025 C02G C1 114.7(12) . . ?
C01U C02K H02Q 109.5 . . ?
C01U C02K H02R 109.5 . . ?
C01U C02K H02S 109.5 . . ?
H02Q C02K H02R 109.5 . . ?
H02Q C02K H02S 109.5 . . ?
H02R C02K H02S 109.5 . . ?
C01U C02L H02T 109.5 . . ?
C01U C02L H02U 109.5 . . ?
C01U C02L H02V 109.5 . . ?
H02T C02L H02U 109.5 . . ?
H02T C02L H02V 109.5 . . ?
H02U C02L H02V 109.5 . . ?
C01U C02N H02W 109.5 . . ?
C01U C02N H02X 109.5 . . ?
C01U C02N H02Y 109.5 . . ?
H02W C02N H02X 109.5 . . ?
H02W C02N H02Y 109.5 . . ?
H02X C02N H02Y 109.5 . . ?
C01O C02O H02Z 109.5 . . ?
C01O C02O H 109.5 . . ?
C01O C02O HA 109.5 . . ?
H02Z C02O H 109.5 . . ?
H02Z C02O HA 109.5 . . ?
H C02O HA 109.5 . . ?
C01O C02Q H02 109.5 . . ?
C01O C02Q HB 109.5 . . ?
C01O C02Q HC 109.5 . . ?
H02 C02Q HB 109.5 . . ?
H02 C02Q HC 109.5 . . ?
HB C02Q HC 109.5 . . ?
C01T C02R H1 109.5 . . ?
C01T C02R HD 109.5 . . ?
C01T C02R HE 109.5 . . ?
H1 C02R HD 109.5 . . ?
H1 C02R HE 109.5 . . ?
HD C02R HE 109.5 . . ?
C01O C02S H2 109.5 . . ?
C01O C02S HF 109.5 . . ?
C01O C02S HG 109.5 . . ?
H2 C02S HF 109.5 . . ?
H2 C02S HG 109.5 . . ?
HF C02S HG 109.5 . . ?
F3 C2 C020 112.2(9) . . ?
F4 C2 C020 116.2(11) . . ?
F4 C2 F3 101.5(10) . . ?
F4 C2 F5 109.0(10) . . ?
F5 C2 C020 114.5(9) . . ?
F5 C2 F3 101.8(10) . . ?
F1 C1 C02G 110.6(12) . . ?
F1 C1 F2 101.1(12) . . ?
F2 C1 C02G 110.9(12) . . ?
F6 C1 C02G 119.1(14) . . ?
F6 C1 F1 108.1(13) . . ?
F6 C1 F2 105.4(12) . . ?

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
Cu01 O00C C01F O00K -11.9(10) . . . . ?
Cu01 O00C C01F C01L 164.1(5) . . . . ?
Cu01 C00R C013 Cu02 -174.1(5) 2_666 . . . ?
Cu01 C00R C013 Cu02 -72.5(8) . . . . ?
Cu01 C00R C013 Cu04 -89.8(4) 2_666 . . . ?
Cu01 C00R C013 Cu04 11.9(8) . . . . ?
Cu01 C00R C013 C01O 61.7(14) 2_666 . . . ?
Cu01 C00R C013 C01O 163.3(9) . . . . ?
Cu01 C019 C01P Cu03 32.6(8) . . . 2_666 ?
Cu01 C019 C01P C01T -147(2) . . . . ?
Cu02 O00B C00T O00D 5.2(9) . . . . ?
Cu02 O00B C00T C00S -173.9(4) . . . . ?
Cu02 N00I C00W C00O -177.7(5) . . . . ?
Cu02 N00I C01K C01J 178.0(6) . . . . ?
Cu02 C00R C013 Cu04 84.34(19) . . . . ?
Cu02 C00R C013 C01O -124.2(12) . . . . ?
Cu02 C013 C01O C02O -105.1(9) . . . . ?
Cu02 C013 C01O C02Q 15.2(11) . . . . ?
Cu02 C013 C01O C02S 142.3(9) . . . . ?
Cu03 O00D C00T O00B 29.2(10) . . . . ?
Cu03 O00D C00T C00S -151.7(4) . . . . ?
Cu03 C00R C013 Cu02 93.4(6) . . . . ?
Cu03 C00R C013 Cu04 177.7(6) . . . . ?
Cu03 C00R C013 C01O -30.8(16) . . . . ?
Cu03 C019 C01P C01T -180(3) 2_666 . . . ?
Cu03 C01P C01T C026 -32.1(11) 2_666 . . . ?
Cu03 C01P C01T C029 89.4(9) 2_666 . . . ?
Cu03 C01P C01T C02R -149.9(10) 2_666 . . . ?
Cu04 O00H C020 O01Q 4.8(17) . . . . ?
Cu04 O00H C020 C2 -171.1(6) . . . . ?
Cu04 C00R C013 Cu02 -84.34(19) . . . . ?
Cu04 C00R C013 C01O 151.5(13) . . . . ?
Cu04 C013 C01O C02O 143.1(9) . . . . ?
Cu04 C013 C01O C02Q -96.6(11) . . . . ?
Cu04 C013 C01O C02S 30.5(12) . . . . ?
Cu04 C019 C01P Cu03 -78.2(8) . . . 2_666 ?
Cu04 C019 C01P C01T 102(2) . . . . ?
Cu05 O00M C02G O025 -12.1(19) . . . . ?
Cu05 O00M C02G C1 167.7(9) . . . . ?
Cu05 C00Z C01M Cu06 84.7(2) . . . 1_565 ?
Cu05 C00Z C01M C01U -151.0(14) . . . . ?
Cu05 C01D C01I Cu08 74.2(9) . . . 2_577 ?
Cu05 C01D C01I C01S -112(3) . . . . ?
Cu05 C01M C01U C02K -160.0(9) . . . . ?
Cu05 C01M C01U C02L -51.6(11) . . . . ?
Cu05 C01M C01U C02N 72.7(12) . . . . ?
Cu06 O00E C018 O00G 3.6(10) 1_565 . . . ?
Cu06 O00E C018 C016 -177.6(4) 1_565 . . . ?
Cu06 N00J C00Y C00N 175.4(5) . . . . ?
Cu06 N00J C014 C011 -174.6(6) . . . . ?
Cu06 C00Z C01M Cu05 -84.7(2) 1_565 . . . ?
Cu06 C00Z C01M C01U 124.3(14) 1_565 . . . ?
Cu06 C01M C01U C02K 89.3(10) 1_565 . . . ?
Cu06 C01M C01U C02L -162.2(7) 1_565 . . . ?
Cu06 C01M C01U C02N -38.0(12) 1_565 . . . ?
Cu07 O00F C01G O00L 11.7(10) . . . . ?
Cu07 O00F C01G C024 -166.3(4) . . . . ?
Cu07 C00Z C01M Cu05 -15.2(9) . . . . ?
Cu07 C00Z C01M Cu05 86.4(5) 2_577 . . . ?
Cu07 C00Z C01M Cu06 69.5(8) . . . 1_565 ?
Cu07 C00Z C01M Cu06 171.1(6) 2_577 . . 1_565 ?
Cu07 C00Z C01M C01U -64.6(15) 2_577 . . . ?
Cu07 C00Z C01M C01U -166.2(10) . . . . ?
Cu07 C01D C01I Cu08 -34.8(7) . . . 2_577 ?
Cu07 C01D C01I C01S 138(2) . . . . ?
Cu08 O00G C018 O00E -34.0(10) . . . . ?
Cu08 O00G C018 C016 147.3(5) . . . . ?
Cu08 C00Z C01M Cu05 -177.0(7) . . . . ?
Cu08 C00Z C01M Cu06 -92.2(7) . . . 1_565 ?
Cu08 C00Z C01M C01U 32.1(18) . . . . ?
Cu08 C01D C01I C01S 173(3) 2_577 . . . ?
Cu08 C01I C01S C02B -78.6(9) 2_577 . . . ?
Cu08 C01I C01S C02C 41.2(11) 2_577 . . . ?
Cu08 C01I C01S C02D 161.0(7) 2_577 . . . ?
Cu09 O00L C01G O00F 7.6(10) . . . . ?
Cu09 O00L C01G C024 -174.4(4) . . . . ?
Cu09 N00Q C01V C01W 172.6(6) 1_545 . . . ?
Cu09 N00Q C01Z C015 -174.8(5) 1_545 . . . ?
Cu09 C01D C01I Cu08 -141.0(7) . . . 2_577 ?
Cu09 C01D C01I C01S 32(3) . . . . ?
Cu0A O00K C01F O00C 0.2(10) . . . . ?
Cu0A O00K C01F C01L -175.8(5) . . . . ?
Cu0A N012 C021 C027 -174.4(8) . . . . ?
Cu0A N012 C028 C01N 177.5(6) . . . . ?
Cu0A C019 C01P Cu03 143.7(8) . . . 2_666 ?
Cu0A C019 C01P C01T -36(3) . . . . ?
O00C C01F C01L C01H 3.4(10) . . . . ?
O00C C01F C01L C01Y -174.4(7) . . . . ?
O00F C01G C024 C022 -5.9(10) . . . . ?
O00F C01G C024 C023 175.0(7) . . . . ?
O00H C020 C2 F3 -50.3(12) . . . . ?
O00H C020 C2 F4 -166.5(10) . . . . ?
O00H C020 C2 F5 65.1(12) . . . . ?
O00K C01F C01L C01H 179.9(7) . . . . ?
O00K C01F C01L C01Y 2.1(10) . . . . ?
O00L C01G C024 C022 175.8(7) . . . . ?
O00L C01G C024 C023 -3.3(10) . . . . ?
O00M C02G C1 F1 53.4(17) . . . . ?
O00M C02G C1 F2 -57.9(16) . . . . ?
O00M C02G C1 F6 179.5(12) . . . . ?
C00N C00P C011 C014 -0.4(10) . . . . ?
C00N C00P C01A C00S -1.2(9) . . . . ?
C00O C00V C01B C016 -2.0(10) . . . . ?
C00O C00V C01J C01K 2.0(11) . . . . ?
C00P C00N C00X C00U 2.0(9) . . . . ?
C00P C00N C00Y N00J -1.7(10) . . . . ?
C00P C011 C014 N00J 0.2(12) . . . . ?
N00Q C01V C01W C01E 2.8(12) . . . . ?
C00R C013 C01O C02O 1.8(16) . . . . ?
C00R C013 C01O C02Q 122.1(14) . . . . ?
C00R C013 C01O C02S -110.9(14) . . . . ?
C00S C00U C00X C00N -0.9(10) . . . . ?
C00T C00S C00U C00X 179.7(6) . . . . ?
C00T C00S C01A C00P -178.6(6) . . . . ?
C00U C00S C00T O00B 16.8(8) . . . . ?
C00U C00S C00T O00D -162.4(6) . . . . ?
C00U C00S C01A C00P 2.3(9) . . . . ?
C00V C00O C00W N00I 1.4(10) . . . . ?
C00V C00O C017 C010 1.5(11) . . . . ?
C00V C01J C01K N00I -2.0(12) . . . . ?
C00W N00I C01K C01J 1.6(11) . . . . ?
C00W C00O C00V C01B 178.1(6) . . . . ?
C00W C00O C00V C01J -1.7(9) . . . . ?
C00W C00O C017 C010 -176.6(7) . . . . ?
C00X C00N C00P C011 179.8(6) . . . . ?
C00X C00N C00P C01A -1.0(9) . . . . ?
C00X C00N C00Y N00J 179.6(6) . . . . ?
C00Y N00J C014 C011 -0.7(11) . . . . ?
C00Y C00N C00P C011 1.1(9) . . . . ?
C00Y C00N C00P C01A -179.7(6) . . . . ?
C00Y C00N C00X C00U -179.3(6) . . . . ?
C00Z C01M C01U C02K -18.3(18) . . . . ?
C00Z C01M C01U C02L 90.1(15) . . . . ?
C00Z C01M C01U C02N -145.7(14) . . . . ?
C010 C016 C018 O00E -18.9(9) . . . . ?
C010 C016 C018 O00G 159.9(6) . . . . ?
C010 C016 C01B C00V 2.7(10) . . . . ?
C011 C00P C01A C00S 177.9(6) . . . . ?
N012 C021 C027 C01R -2.1(15) . . . . ?
C014 N00J C00Y C00N 1.4(10) . . . . ?
C015 C01E C01H C01L 0.4(9) . . . . ?
C015 C01E C01W C01V 1.5(11) . . . . ?
C015 C01X C01Y C01L 1.3(13) . . . . ?
C016 C010 C017 C00O -0.9(12) . . . . ?
C017 C00O C00V C01B -0.1(10) . . . . ?
C017 C00O C00V C01J -179.8(7) . . . . ?
C017 C00O C00W N00I 179.5(7) . . . . ?
C017 C010 C016 C018 177.6(7) . . . . ?
C017 C010 C016 C01B -1.3(11) . . . . ?
C018 C016 C01B C00V -176.3(6) . . . . ?
C019 C01P C01T C026 148(2) . . . . ?
C019 C01P C01T C029 -91(3) . . . . ?
C019 C01P C01T C02R 30(3) . . . . ?
C01A C00P C011 C014 -179.6(7) . . . . ?
C01A C00S C00T O00B -162.2(6) . . . . ?
C01A C00S C00T O00D 18.6(8) . . . . ?
C01A C00S C00U C00X -1.3(9) . . . . ?
C01B C00V C01J C01K -177.8(7) . . . . ?
C01B C016 C018 O00E 160.0(6) . . . . ?
C01B C016 C018 O00G -21.1(9) . . . . ?
C01D C01I C01S C02B 109(3) . . . . ?
C01D C01I C01S C02C -131(3) . . . . ?
C01D C01I C01S C02D -11(3) . . . . ?
C01E C015 C01X C01Y 1.5(12) . . . . ?
C01E C015 C01Z N00Q 1.3(11) . . . . ?
C01E C01H C01L C01F -175.6(6) . . . . ?
C01E C01H C01L C01Y 2.3(10) . . . . ?
C01F C01L C01Y C01X 174.6(8) . . . . ?
C01H C01E C01W C01V -177.3(7) . . . . ?
C01H C01L C01Y C01X -3.2(12) . . . . ?
C01J C00V C01B C016 177.8(7) . . . . ?
C01K N00I C00W C00O -1.3(10) . . . . ?
C01N C01R C022 C024 0.9(10) . . . . ?
C01N C01R C027 C021 1.1(15) . . . . ?
O01Q C020 C2 F3 133.1(12) . . . . ?
O01Q C020 C2 F4 16.9(16) . . . . ?
O01Q C020 C2 F5 -111.5(12) . . . . ?
C01R C01N C028 N012 -4.8(12) . . . . ?
C01R C01N C02A C023 3.4(16) . . . . ?
C01R C022 C024 C01G 180.0(6) . . . . ?
C01R C022 C024 C023 -1.0(12) . . . . ?
C01V N00Q C01Z C015 2.8(12) . . . . ?
C01W C01E C01H C01L 179.3(7) . . . . ?
C01X C015 C01E C01H -2.4(10) . . . . ?
C01X C015 C01E C01W 178.6(7) . . . . ?
C01X C015 C01Z N00Q 179.2(8) . . . . ?
C01Z N00Q C01V C01W -5.0(12) . . . . ?
C01Z C015 C01E C01H 175.5(6) . . . . ?
C01Z C015 C01E C01W -3.4(10) . . . . ?
C01Z C015 C01X C01Y -176.2(8) . . . . ?
C021 N012 C028 C01N 4.1(13) . . . . ?
C022 C01R C027 C021 178.2(8) . . . . ?
C024 C023 C02A C01N -2.9(14) . . . . ?
O025 C02G C1 F1 -126.8(13) . . . . ?
O025 C02G C1 F2 121.9(13) . . . . ?
O025 C02G C1 F6 -0.7(19) . . . . ?
C027 C01R C022 C024 -176.6(8) . . . . ?
C028 N012 C021 C027 -0.6(14) . . . . ?
C028 C01N C01R C022 -175.3(7) . . . . ?
C028 C01N C01R C027 2.0(12) . . . . ?
C028 C01N C02A C023 176.1(8) . . . . ?
C02A C01N C01R C022 -2.3(13) . . . . ?
C02A C01N C01R C027 175.0(10) . . . . ?
C02A C01N C028 N012 -178.6(9) . . . . ?
C02A C023 C024 C01G -179.0(8) . . . . ?
C02A C023 C024 C022 2.0(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.681 -0.265 0.765 1259.1 234.7 '4 C5H9NO'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_2a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low. 0.897 Why?
RESPONSE: 
Complete dataset could not be collected due to the limited
availabilit of synchrotron beam time.
;
_vrf_PLAT911_2a                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 1590 Report
RESPONSE: Data collection is conducted by rotating around the single axis.
Some data is therefore lost.
;
####################################################################### 
# 
# 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_1d
_database_code_depnum_ccdc_archive 'CCDC 2362320'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C70 H84 Cu13 F6 N3 O10'
_chemical_formula_sum            'C70 H84 Cu13 F6 N3 O10'
_chemical_formula_weight         2067.42
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.1388(12)
_cell_length_b                   13.5488(15)
_cell_length_c                   14.2759(13)
_cell_angle_alpha                62.883(3)
_cell_angle_beta                 80.888(3)
_cell_angle_gamma                70.396(3)
_cell_volume                     2130.8(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    2362
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.50
_cell_measurement_theta_min      2.78
_shelx_estimated_absorpt_T_max   0.564
_shelx_estimated_absorpt_T_min   0.444
_exptl_absorpt_coefficient_mu    3.233
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5364
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0554 before and 0.0354 after correction.
The Ratio of minimum to maximum transmission is 0.7198.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.949
_diffrn_reflns_Laue_measured_fraction_max 0.940
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13533
_diffrn_reflns_point_group_measured_fraction_full 0.949
_diffrn_reflns_point_group_measured_fraction_max 0.940
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.413
_diffrn_reflns_theta_min         2.755
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.949
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4456
_reflns_number_total             7409
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         3.157
_refine_diff_density_min         -0.928
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         7409
_refine_ls_number_restraints     819
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.106
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1573P)²+1.9761P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2312
_refine_ls_wR_factor_ref         0.2662
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N50-C49 = N50-C52
 1.33 with sigma of 0.02
 C14-C15 = C15-C16
 1.54 with sigma of 0.02
 Cu5-C20
 1.86 with sigma of 0.01
 C20-C1I
 1.2 with sigma of 0.01
 C1F-C1H = C1F-C1I
 1.55 with sigma of 0.02
 Cu2-C20
 2.24 with sigma of 0.01
 Cu1-C20
 1.98 with sigma of 0.01
 C7-C8 = C8-C10
 1.54 with sigma of 0.02
 C8-C12 = C8-C13
 1.55 with sigma of 0.02
 C49-C48 = C53-C52
 1.38 with sigma of 0.02
 C48-C47 = C47-C53
 1.37 with sigma of 0.02
 C15-C17 = C15-C18
 1.55 with sigma of 0.02
 C11-F12
 1.29 with sigma of 0.02
 C11-F14
 1.36 with sigma of 0.02
 C11-F13
 1.27 with sigma of 0.02
 C2-C3 = C3-C4
 1.54 with sigma of 0.02
 C3-C5 = C3-C1
 1.55 with sigma of 0.02
 C19-C1A = C1A-C1B
 1.54 with sigma of 0.02
 C1A-C1C = C1A-C1D
 1.55 with sigma of 0.02
 C1E-C1F = C1F-C1G
 1.54 with sigma of 0.02
 C1E-C1H = C1E-C1I
 2.52 with sigma of 0.04
 C14-C16
 2.56 with sigma of 0.04
 C14-C17 = C14-C18
 2.52 with sigma of 0.04
 C7-C10
 2.56 with sigma of 0.04
 C7-C12 = C7-C13
 2.52 with sigma of 0.04
 N50-C48
 2.4 with sigma of 0.04
 N50-C53
 2.39 with sigma of 0.04
 C49-C47
 2.36 with sigma of 0.04
 C48-C53
 2.35 with sigma of 0.04
 C47-C52
 2.37 with sigma of 0.04
 C2-C4
 2.56 with sigma of 0.04
 C2-C5 = C2-C1
 2.52 with sigma of 0.04
 C19-C1B
 2.56 with sigma of 0.04
 C19-C1C = C19-C1D
 2.52 with sigma of 0.04
 C1E-C1G
 2.56 with sigma of 0.04
 C15-C16 \\sim C15-C17 \\sim C15-C18 \\sim C15-C14
 with sigma of 0.02
 C1F-C1G \\sim C1F-C1H \\sim C1F-C1I \\sim C1F-C1E
 with sigma of 0.02
 C1G-C1H \\sim C1G-C1I \\sim C1H-C1I
 with sigma of 0.04
 C14-C16 \\sim C14-C17 \\sim C14-C18
 with sigma of 0.04
 C1E-C1G \\sim C1E-C1H \\sim C1E-C1I
 with sigma of 0.04
 C16-C17 \\sim C16-C18 \\sim C17-C18
 with sigma of 0.04
 C8-C10 \\sim C8-C12 \\sim C8-C13 \\sim C8-C7
 with sigma of 0.02
 C10-C12 \\sim C10-C13 \\sim C12-C13
 with sigma of 0.04
 C7-C10 \\sim C7-C12 \\sim C7-C13
 with sigma of 0.04
 N50-C49 \\sim N50-C52
 with sigma of 0.02
 C49-C48 \\sim C48-C47 \\sim C47-C53 \\sim C53-C52
 with sigma of 0.02
 N50-C53 \\sim N50-C48
 with sigma of 0.04
 C47-C52 \\sim C47-C49 \\sim C53-C48 \\sim C52-C49
 with sigma of 0.04
 C11-F12 \\sim C11-F14 \\sim C11-F13
 with sigma of 0.02
 F12-F14 \\sim F14-F13 \\sim F13-F12
 with sigma of 0.03
 C11-F12 \\sim C11-F12A
 with sigma of 0.02
 C11-F14 \\sim C11-F14A
 with sigma of 0.02
 C11-F13 \\sim C11-F13A
 with sigma of 0.02
 C3-C4 \\sim C3-C5 \\sim C3-C1 \\sim C3-C2
 with sigma of 0.02
 C4-C5 \\sim C4-C1 \\sim C5-C1
 with sigma of 0.04
 C2-C4 \\sim C2-C5 \\sim C2-C1
 with sigma of 0.04
 C1A-C1B \\sim C1A-C1C \\sim C1A-C1D \\sim C1A-C19
 with sigma of 0.02
 C1B-C1C \\sim C1B-C1D \\sim C1C-C1D
 with sigma of 0.04
 C19-C1B \\sim C19-C1C \\sim C19-C1D
 with sigma of 0.04
3. Restrained planarity
 N50, C49, C48, C47, C53, C52
 with sigma of 0.1
4. Rigid bond restraints
 C1I, C1F, C1E, C1G, C1H, C20
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C20, C1I, C1F, C1E, C1G, C1H
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26, C7, C8, C10, C12, C13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C26
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, O10, C9, C11, F12, F14, F13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C32, C33, C54, C55, C57, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O46, O44, C45, N50, C49, C48, C47, C53, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C6, C2, C3, C4, C5, C1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
C1E \\sim C1F \\sim C1G \\sim C1H \\sim C1I: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C7 \\sim C8 \\sim C10 \\sim C12 \\sim C13: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C4 \\sim C5 \\sim C1: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
C19 \\sim C1A \\sim C1B \\sim C1C \\sim C1D: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C1E) \\sim Ueq, Uanis(C1F) \\sim Ueq, Uanis(C1G) \\sim Ueq, Uanis(C1H)
\\sim Ueq, Uanis(C1I) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C20) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C26) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C10)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C26) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C11)
\\sim Ueq, Uanis(F12) \\sim Ueq, Uanis(F14) \\sim Ueq, Uanis(F13) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C32) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55)
\\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C45) \\sim Ueq, Uanis(N50) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C48)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C52) \\sim Ueq,
Uanis(O46) \\sim Ueq, Uanis(O44) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C6) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C5) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
6. Rigid body (RIGU) restrains
 C1E, C1F, C1G, C1H, C1I
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C14, C15, C16, C17, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C8, C10, C12, C13
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N50, C49, C48, C47, C53, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C5, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C19, C1A, C1B, C1C, C1D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
7. Others
 Sof(F14A)=Sof(F12A)=Sof(F13A)=1-FVAR(1)
 Sof(F12)=Sof(F14)=Sof(F13)=FVAR(1)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(C16)=Sof(H16A)=Sof(H16B)=
 Sof(H16C)=Sof(C17)=Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=1-FVAR(2)
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=Sof(C8)=Sof(C10)=Sof(C12)=Sof(H12A)=
 Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(2)
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=
 Sof(H1BC)=Sof(C1C)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=1-FVAR(3)
 Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H2C)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C5)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(3)
 Fixed Sof: Cu1(0.5) Cu34(0.5) O46(0.5) O44(0.5) C45(0.5) Cu51(0.5) N50(0.5)
 C49(0.5) H49(0.5) C48(0.5) H48(0.5) C47(0.5) C53(0.5) H53(0.5) C52(0.5)
 H52(0.5)
8.a Me refined with riding coordinates:
 C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C1H(H1HA,H1HB,H1HC)
8.b Aromatic/amide H refined with riding coordinates:
 C39(H39), C43(H43), C40(H40), C42(H42), C49(H49), C48(H48), C53(H53), C52(H52)
8.c Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C56(H56A,H56B,H56C), C2(H2A,H2B,
 H2C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C7(H7A,H7B,H7C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C1B(H1BA,H1BB,
 H1BC), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC), C1G(H1GA,H1GB,H1GC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu3 Cu 0.35893(8) 0.43457(11) 0.57077(9) 0.0452(3) Uani 1 1 d . . . . .
Cu4 Cu 0.43441(9) 0.58289(11) 0.39816(10) 0.0489(4) Uani 1 1 d . . . . .
Cu5 Cu 0.25681(9) 0.69791(12) 0.44770(11) 0.0581(4) Uani 1 1 d D . . . .
Cu2 Cu 0.40223(9) 0.60263(12) 0.59433(11) 0.0583(4) Uani 1 1 d D . . . .
Cu7 Cu 0.51345(10) 0.75686(12) 0.28241(11) 0.0593(4) Uani 1 1 d . . . . .
Cu1 Cu 0.1803(3) 0.5958(3) 0.6927(3) 0.0882(11) Uani 0.5 1 d D . P A -1
O37 O 0.2234(5) 0.3998(7) 0.5643(6) 0.063(2) Uani 1 1 d . . . . .
O35 O 0.1288(5) 0.4616(8) 0.6814(6) 0.067(2) Uani 1 1 d . . . . .
C6 C 0.3603(8) 0.7499(10) 0.3319(9) 0.057(3) Uani 1 1 d . U . . .
N41 N -0.1215(6) 0.3119(8) 0.5910(8) 0.061(2) Uani 1 1 d . . . . .
C36 C 0.1425(7) 0.4146(10) 0.6205(8) 0.054(3) Uani 1 1 d . . . . .
O8 O 0.5978(7) 0.8635(8) 0.2372(7) 0.086(2) Uani 1 1 d . U . . .
C38 C 0.0519(7) 0.3738(9) 0.6120(8) 0.051(2) Uani 1 1 d . . . . .
C39 C -0.0410(8) 0.3852(12) 0.6751(9) 0.074(4) Uani 1 1 d . . . . .
H39 H -0.0457 0.4127 0.7251 0.089 Uiso 1 1 calc R U . . .
C43 C 0.0552(7) 0.3269(11) 0.5459(9) 0.066(3) Uani 1 1 d . . . . .
H43 H 0.1174 0.3133 0.5066 0.079 Uiso 1 1 calc R U . . .
C26 C 0.4352(7) 0.4276(8) 0.4369(7) 0.044(2) Uani 1 1 d . U . . .
C40 C -0.1236(8) 0.3545(14) 0.6606(10) 0.084(4) Uani 1 1 d . . . . .
H40 H -0.1857 0.3634 0.7012 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3960(7) 0.4155(8) 0.7052(8) 0.047(2) Uani 1 1 d . U . . .
C42 C -0.0317(8) 0.2991(10) 0.5362(10) 0.065(3) Uani 1 1 d . . . . .
H42 H -0.0273 0.2694 0.4880 0.078 Uiso 1 1 calc R U . . .
C33 C 0.4053(9) 0.4083(10) 0.7945(9) 0.063(3) Uani 1 1 d . U . . .
O10 O 0.7477(8) 0.7866(9) 0.1720(9) 0.105(3) Uani 1 1 d . U . . .
C54 C 0.4494(10) 0.3972(12) 0.8893(10) 0.075(3) Uani 1 1 d . U . . .
C55 C 0.5718(10) 0.3896(14) 0.8688(11) 0.096(4) Uani 1 1 d . U . . .
H55A H 0.6091 0.3245 0.8532 0.144 Uiso 1 1 calc R U . . .
H55B H 0.6025 0.3798 0.9303 0.144 Uiso 1 1 calc R U . . .
H55C H 0.5789 0.4598 0.8102 0.144 Uiso 1 1 calc R U . . .
C9 C 0.6883(11) 0.8552(12) 0.1998(10) 0.077(3) Uani 1 1 d . U . . .
C57 C 0.3891(13) 0.5040(14) 0.9078(13) 0.107(4) Uani 1 1 d . U . . .
H57A H 0.3355 0.5555 0.8543 0.161 Uiso 1 1 calc R U . . .
H57B H 0.4391 0.5431 0.9052 0.161 Uiso 1 1 calc R U . . .
H57C H 0.3546 0.4808 0.9757 0.161 Uiso 1 1 calc R U . . .
C56 C 0.4409(14) 0.2848(15) 0.9822(13) 0.119(5) Uani 1 1 d . U . . .
H56A H 0.3666 0.2861 0.9936 0.178 Uiso 1 1 calc R U . . .
H56B H 0.4687 0.2775 1.0441 0.178 Uiso 1 1 calc R U . . .
H56C H 0.4821 0.2200 0.9674 0.178 Uiso 1 1 calc R U . . .
Cu34 Cu 0.2683(3) 0.3670(4) 0.8063(3) 0.0757(11) Uani 0.5 1 d . . P A -1
O46 O 0.0972(18) 0.5747(19) 0.8284(18) 0.096(5) Uani 0.5 1 d . U P A -1
O44 O 0.1644(14) 0.3842(17) 0.9226(14) 0.077(4) Uani 0.5 1 d . U P A -1
C45 C 0.109(3) 0.481(3) 0.896(3) 0.087(6) Uani 0.5 1 d . U P A -1
Cu51 Cu -0.2431(2) 0.5512(4) 1.2433(3) 0.0598(9) Uani 0.5 1 d . . P A -1
N50 N -0.1370(18) 0.5216(19) 1.1333(17) 0.084(5) Uani 0.5 1 d D U P A -1
C49 C -0.086(2) 0.415(2) 1.1410(18) 0.095(6) Uani 0.5 1 d D U P A -1
H49 H -0.1048 0.3515 1.1934 0.114 Uiso 0.5 1 calc R U P A -1
C48 C -0.0035(19) 0.3999(17) 1.0707(18) 0.092(5) Uani 0.5 1 d D U P A -1
H48 H 0.0348 0.3257 1.0769 0.110 Uiso 0.5 1 calc R U P A -1
C47 C 0.021(2) 0.4949(19) 0.992(2) 0.087(5) Uani 0.5 1 d D U P A -1
C53 C -0.031(2) 0.6031(18) 0.9868(19) 0.095(5) Uani 0.5 1 d D U P A -1
H53 H -0.0156 0.6686 0.9329 0.114 Uiso 0.5 1 calc R U P A -1
C52 C -0.106(2) 0.6122(19) 1.064(2) 0.094(6) Uani 0.5 1 d D U P A -1
H52 H -0.1344 0.6830 1.0684 0.113 Uiso 0.5 1 calc R U P A -1
C11 C 0.7355(10) 0.9434(12) 0.1955(11) 0.095(4) Uani 1 1 d D U . . .
F12 F 0.823(3) 0.889(6) 0.248(5) 0.103(10) Uani 0.17(2) 1 d D U P B 1
F14 F 0.672(4) 1.006(5) 0.242(5) 0.101(10) Uani 0.17(2) 1 d D U P B 1
F13 F 0.756(6) 1.013(4) 0.103(2) 0.091(9) Uani 0.17(2) 1 d D U P B 1
F14A F 0.757(3) 0.931(2) 0.2854(14) 0.212(11) Uani 0.83(2) 1 d D . P B 2
F12A F 0.8286(17) 0.942(3) 0.153(3) 0.245(13) Uani 0.83(2) 1 d D . P B 2
F13A F 0.6776(17) 1.0475(10) 0.148(3) 0.204(11) Uani 0.83(2) 1 d D . P B 2
C2 C 0.283(4) 1.061(4) 0.223(4) 0.084(10) Uani 0.32(4) 1 d D U P C 1
H2A H 0.2148 1.1186 0.1976 0.126 Uiso 0.32(4) 1 calc R U P C 1
H2B H 0.3398 1.0967 0.1981 0.126 Uiso 0.32(4) 1 calc R U P C 1
H2C H 0.2824 1.0239 0.2982 0.126 Uiso 0.32(4) 1 calc R U P C 1
C3 C 0.303(2) 0.969(3) 0.181(3) 0.078(8) Uani 0.32(4) 1 d D U P C 1
C4 C 0.196(3) 0.970(4) 0.147(4) 0.080(10) Uani 0.32(4) 1 d D U P C 1
H4A H 0.1516 0.9438 0.2075 0.119 Uiso 0.32(4) 1 calc R U P C 1
H4B H 0.2122 0.9194 0.1129 0.119 Uiso 0.32(4) 1 calc R U P C 1
H4C H 0.1590 1.0477 0.0986 0.119 Uiso 0.32(4) 1 calc R U P C 1
C5 C 0.353(5) 0.846(3) 0.270(5) 0.073(9) Uani 0.32(4) 1 d D U P C 1
C1 C 0.383(4) 0.992(6) 0.086(4) 0.089(10) Uani 0.32(4) 1 d D U P C 1
H1A H 0.4229 1.0384 0.0880 0.134 Uiso 0.32(4) 1 calc R U P C 1
H1B H 0.3433 1.0318 0.0216 0.134 Uiso 0.32(4) 1 calc R U P C 1
H1C H 0.4320 0.9190 0.0904 0.134 Uiso 0.32(4) 1 calc R U P C 1
C7 C 0.5023(16) 0.2307(17) 0.3181(13) 0.090(5) Uani 0.692(15) 1 d D U P D 1
H7A H 0.4616 0.3033 0.2652 0.134 Uiso 0.692(15) 1 calc R U P D 1
H7B H 0.4925 0.1677 0.3104 0.134 Uiso 0.692(15) 1 calc R U P D 1
H7C H 0.5775 0.2258 0.3104 0.134 Uiso 0.692(15) 1 calc R U P D 1
C8 C 0.4629(11) 0.2231(12) 0.4271(12) 0.076(4) Uani 0.692(15) 1 d D U P D 1
C10 C 0.4587(16) 0.3357(14) 0.4303(16) 0.053(4) Uani 0.692(15) 1 d D U P D 1
C12 C 0.5351(17) 0.1205(14) 0.5175(14) 0.102(6) Uani 0.692(15) 1 d D U P D 1
H12A H 0.5733 0.0601 0.4959 0.153 Uiso 0.692(15) 1 calc R U P D 1
H12B H 0.4911 0.0911 0.5779 0.153 Uiso 0.692(15) 1 calc R U P D 1
H12C H 0.5860 0.1462 0.5350 0.153 Uiso 0.692(15) 1 calc R U P D 1
C13 C 0.3467(13) 0.2142(17) 0.4452(18) 0.095(5) Uani 0.692(15) 1 d D U P D 1
H13A H 0.3007 0.2798 0.3905 0.143 Uiso 0.692(15) 1 calc R U P D 1
H13B H 0.3205 0.2133 0.5122 0.143 Uiso 0.692(15) 1 calc R U P D 1
H13C H 0.3466 0.1438 0.4442 0.143 Uiso 0.692(15) 1 calc R U P D 1
C14 C 0.535(2) 0.184(3) 0.363(3) 0.078(8) Uani 0.308(15) 1 d D U P D 2
H14A H 0.5934 0.1594 0.4092 0.117 Uiso 0.308(15) 1 calc R U P D 2
H14B H 0.5265 0.1167 0.3615 0.117 Uiso 0.308(15) 1 calc R U P D 2
H14C H 0.5506 0.2356 0.2936 0.117 Uiso 0.308(15) 1 calc R U P D 2
C15 C 0.430(2) 0.246(2) 0.4039(18) 0.066(7) Uani 0.308(15) 1 d D U P D 2
C16 C 0.332(2) 0.288(3) 0.334(3) 0.074(8) Uani 0.308(15) 1 d D U P D 2
H16A H 0.3230 0.2223 0.3302 0.111 Uiso 0.308(15) 1 calc R U P D 2
H16B H 0.2685 0.3235 0.3640 0.111 Uiso 0.308(15) 1 calc R U P D 2
H16C H 0.3445 0.3429 0.2649 0.111 Uiso 0.308(15) 1 calc R U P D 2
C17 C 0.443(4) 0.352(3) 0.409(3) 0.055(8) Uani 0.308(15) 1 d D U P D 2
C18 C 0.406(3) 0.158(3) 0.515(2) 0.076(8) Uani 0.308(15) 1 d D U P D 2
H18A H 0.4033 0.0898 0.5122 0.114 Uiso 0.308(15) 1 calc R U P D 2
H18B H 0.3375 0.1931 0.5402 0.114 Uiso 0.308(15) 1 calc R U P D 2
H18C H 0.4618 0.1372 0.5629 0.114 Uiso 0.308(15) 1 calc R U P D 2
C19 C 0.335(3) 1.048(2) 0.249(2) 0.130(9) Uani 0.68(4) 1 d D U P C 2
H19A H 0.3627 1.1073 0.1935 0.195 Uiso 0.68(4) 1 calc R U P C 2
H19B H 0.3909 0.9955 0.3005 0.195 Uiso 0.68(4) 1 calc R U P C 2
H19C H 0.2744 1.0839 0.2818 0.195 Uiso 0.68(4) 1 calc R U P C 2
C1A C 0.3008(14) 0.9813(17) 0.2035(17) 0.101(6) Uani 0.68(4) 1 d D U P C 2
C1B C 0.1794(15) 1.001(2) 0.203(3) 0.127(9) Uani 0.68(4) 1 d D U P C 2
H1BA H 0.1513 0.9799 0.2731 0.191 Uiso 0.68(4) 1 calc R U P C 2
H1BB H 0.1666 0.9536 0.1748 0.191 Uiso 0.68(4) 1 calc R U P C 2
H1BC H 0.1440 1.0812 0.1594 0.191 Uiso 0.68(4) 1 calc R U P C 2
C1C C 0.345(2) 0.8489(17) 0.269(3) 0.076(6) Uani 0.68(4) 1 d D U P C 2
C1D C 0.347(2) 1.007(3) 0.0902(19) 0.121(9) Uani 0.68(4) 1 d D U P C 2
H1DA H 0.3385 1.0891 0.0516 0.182 Uiso 0.68(4) 1 calc R U P C 2
H1DB H 0.3082 0.9849 0.0552 0.182 Uiso 0.68(4) 1 calc R U P C 2
H1DC H 0.4220 0.9644 0.0937 0.182 Uiso 0.68(4) 1 calc R U P C 2
C20 C 0.2386(5) 0.7147(5) 0.5864(5) 0.0260(16) Uani 1 1 d D U . . .
C1E C 0.1564(19) 0.824(2) 0.7767(16) 0.208(8) Uani 1 1 d D U . . .
H1EA H 0.2200 0.8411 0.7814 0.311 Uiso 1 1 calc R U . . .
H1EB H 0.1669 0.7418 0.8159 0.311 Uiso 1 1 calc R U . . .
H1EC H 0.0957 0.8652 0.8052 0.311 Uiso 1 1 calc R U . . .
C1F C 0.1346(14) 0.8616(14) 0.6589(16) 0.171(6) Uani 1 1 d D U . . .
C1G C 0.169(2) 0.9731(17) 0.5871(18) 0.206(8) Uani 1 1 d D U . . .
H1GA H 0.1091 1.0407 0.5807 0.309 Uiso 1 1 calc R U . . .
H1GB H 0.1884 0.9752 0.5187 0.309 Uiso 1 1 calc R U . . .
H1GC H 0.2291 0.9723 0.6177 0.309 Uiso 1 1 calc R U . . .
C1H C 0.0114(15) 0.878(2) 0.653(2) 0.224(8) Uani 1 1 d D U . . .
H1HA H -0.0038 0.8063 0.6985 0.336 Uiso 1 1 calc R U . . .
H1HB H -0.0311 0.9376 0.6736 0.336 Uiso 1 1 calc R U . . .
H1HC H -0.0063 0.9000 0.5815 0.336 Uiso 1 1 calc R U . . .
C1I C 0.2041(13) 0.7565(14) 0.6357(12) 0.122(5) Uani 1 1 d D U . . .


_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
Cu3 Cu4 2.6726(17) . ?
Cu3 Cu4 2.7350(15) 2_666 ?
Cu3 Cu2 2.6926(17) . ?
Cu3 Cu7 2.6779(18) 2_666 ?
Cu3 O37 2.014(6) . ?
Cu3 C26 2.039(9) . ?
Cu3 C32 1.936(10) . ?
Cu4 Cu3 2.7350(15) 2_666 ?
Cu4 Cu5 2.5329(17) . ?
Cu4 Cu2 2.8853(18) . ?
Cu4 Cu2 2.6728(17) 2_666 ?
Cu4 Cu7 2.6293(18) . ?
Cu4 C6 1.955(11) . ?
Cu4 C26 1.913(9) . ?
Cu4 C32 2.471(9) 2_666 ?
Cu5 Cu2 2.6166(19) . ?
Cu5 C6 1.987(11) . ?
Cu5 N41 2.005(8) 2_566 ?
Cu5 C20 2.062(6) . ?
Cu2 Cu4 2.6728(17) 2_666 ?
Cu2 Cu1 3.041(3) . ?
Cu2 C26 2.051(9) 2_666 ?
Cu2 C32 2.320(10) . ?
Cu2 C10 2.172(18) 2_666 ?
Cu2 C17 2.30(4) 2_666 ?
Cu2 C20 2.161(6) . ?
Cu7 Cu3 2.6778(18) 2_666 ?
Cu7 C6 2.043(10) . ?
Cu7 O8 1.932(9) . ?
Cu7 C32 2.174(10) 2_666 ?
Cu7 C5 2.04(6) . ?
Cu7 C1C 2.14(2) . ?
Cu1 O35 2.218(9) . ?
Cu1 Cu34 2.679(7) . ?
Cu1 O46 2.02(2) . ?
Cu1 C20 1.928(6) . ?
Cu1 C1I 2.065(17) . ?
O37 C36 1.244(12) . ?
O35 C36 1.252(13) . ?
O35 Cu34 2.358(8) . ?
C6 C5 1.18(4) . ?
C6 C1C 1.19(2) . ?
N41 Cu5 2.005(8) 2_566 ?
N41 C40 1.350(15) . ?
N41 C42 1.314(13) . ?
C36 C38 1.512(13) . ?
O8 C9 1.215(14) . ?
C38 C39 1.406(14) . ?
C38 C43 1.346(15) . ?
C39 H39 0.9300 . ?
C39 C40 1.359(16) . ?
C43 H43 0.9300 . ?
C43 C42 1.360(14) . ?
C26 Cu2 2.051(9) 2_666 ?
C26 C10 1.223(17) . ?
C26 C17 1.23(3) . ?
C40 H40 0.9300 . ?
C32 Cu4 2.471(9) 2_666 ?
C32 Cu7 2.174(10) 2_666 ?
C32 C33 1.256(14) . ?
C32 Cu34 2.106(9) . ?
C42 H42 0.9300 . ?
C33 C54 1.482(16) . ?
C33 Cu34 2.019(11) . ?
O10 C9 1.175(15) . ?
C54 C55 1.564(17) . ?
C54 C57 1.517(18) . ?
C54 C56 1.52(2) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C9 C11 1.49(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cu34 O44 2.024(19) . ?
O46 C45 1.17(3) . ?
O44 C45 1.18(3) . ?
C45 C47 1.68(4) . ?
Cu51 N50 2.02(2) . ?
N50 C49 1.332(14) . ?
N50 C52 1.324(14) . ?
C49 H49 0.9300 . ?
C49 C48 1.381(13) . ?
C48 H48 0.9300 . ?
C48 C47 1.364(12) . ?
C47 C53 1.365(12) . ?
C53 H53 0.9300 . ?
C53 C52 1.382(12) . ?
C52 H52 0.9300 . ?
C11 F12 1.283(13) . ?
C11 F14 1.311(13) . ?
C11 F13 1.274(13) . ?
C11 F14A 1.282(14) . ?
C11 F12A 1.277(13) . ?
C11 F13A 1.265(13) . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C2 C3 1.544(14) . ?
C3 C4 1.544(14) . ?
C3 C5 1.548(14) . ?
C3 C1 1.558(14) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C7 C8 1.528(11) . ?
C8 C10 1.528(11) . ?
C8 C12 1.537(12) . ?
C8 C13 1.545(12) . ?
C10 Cu2 2.172(18) 2_666 ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C14 C15 1.541(13) . ?
C15 C16 1.536(13) . ?
C15 C17 1.538(13) . ?
C15 C18 1.556(14) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 Cu2 2.30(4) 2_666 ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C19 C1A 1.537(12) . ?
C1A C1B 1.528(12) . ?
C1A C1C 1.540(12) . ?
C1A C1D 1.556(12) . ?
C1B H1BA 0.9600 . ?
C1B H1BB 0.9600 . ?
C1B H1BC 0.9600 . ?
C1D H1DA 0.9600 . ?
C1D H1DB 0.9600 . ?
C1D H1DC 0.9600 . ?
C20 C1I 1.055(9) . ?
C1E H1EA 0.9600 . ?
C1E H1EB 0.9600 . ?
C1E H1EC 0.9600 . ?
C1E C1F 1.563(12) . ?
C1F C1G 1.558(12) . ?
C1F C1H 1.571(12) . ?
C1F C1I 1.559(12) . ?
C1G H1GA 0.9600 . ?
C1G H1GB 0.9600 . ?
C1G H1GC 0.9600 . ?
C1H H1HA 0.9600 . ?
C1H H1HB 0.9600 . ?
C1H H1HC 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
Cu4 Cu3 Cu4 69.51(5) . 2_666 ?
Cu4 Cu3 Cu2 65.06(5) . . ?
Cu4 Cu3 Cu7 123.39(5) . 2_666 ?
Cu2 Cu3 Cu4 59.00(4) . 2_666 ?
Cu7 Cu3 Cu4 58.11(4) 2_666 2_666 ?
Cu7 Cu3 Cu2 101.23(6) 2_666 . ?
O37 Cu3 Cu4 120.3(2) . . ?
O37 Cu3 Cu4 164.3(2) . 2_666 ?
O37 Cu3 Cu2 135.1(2) . . ?
O37 Cu3 Cu7 107.6(2) . 2_666 ?
O37 Cu3 C26 100.2(3) . . ?
C26 Cu3 Cu4 45.5(3) . . ?
C26 Cu3 Cu4 77.9(2) . 2_666 ?
C26 Cu3 Cu2 107.6(3) . . ?
C26 Cu3 Cu7 100.7(3) . 2_666 ?
C32 Cu3 Cu4 117.2(3) . . ?
C32 Cu3 Cu4 61.1(3) . 2_666 ?
C32 Cu3 Cu2 57.4(3) . . ?
C32 Cu3 Cu7 53.3(3) . 2_666 ?
C32 Cu3 O37 117.4(3) . . ?
C32 Cu3 C26 138.5(4) . . ?
Cu3 Cu4 Cu3 110.49(5) . 2_666 ?
Cu3 Cu4 Cu2 86.18(5) . 2_666 ?
Cu3 Cu4 Cu2 57.80(4) . . ?
Cu3 Cu4 Cu2 81.00(4) 2_666 . ?
Cu5 Cu4 Cu3 129.51(6) . 2_666 ?
Cu5 Cu4 Cu3 72.28(5) . . ?
Cu5 Cu4 Cu2 57.31(5) . . ?
Cu5 Cu4 Cu2 158.37(7) . 2_666 ?
Cu5 Cu4 Cu7 97.84(6) . . ?
Cu2 Cu4 Cu3 59.71(4) 2_666 2_666 ?
Cu2 Cu4 Cu2 112.74(5) 2_666 . ?
Cu7 Cu4 Cu3 157.61(6) . . ?
Cu7 Cu4 Cu3 59.86(4) . 2_666 ?
Cu7 Cu4 Cu2 99.86(5) . . ?
Cu7 Cu4 Cu2 103.05(6) . 2_666 ?
C6 Cu4 Cu3 122.8(3) . . ?
C6 Cu4 Cu3 104.9(3) . 2_666 ?
C6 Cu4 Cu5 50.6(3) . . ?
C6 Cu4 Cu2 151.0(3) . 2_666 ?
C6 Cu4 Cu2 86.3(3) . . ?
C6 Cu4 Cu7 50.3(3) . . ?
C6 Cu4 C32 98.0(4) . 2_666 ?
C26 Cu4 Cu3 105.4(3) . 2_666 ?
C26 Cu4 Cu3 49.5(3) . . ?
C26 Cu4 Cu5 111.1(3) . . ?
C26 Cu4 Cu2 49.8(3) . 2_666 ?
C26 Cu4 Cu2 104.4(3) . . ?
C26 Cu4 Cu7 149.2(3) . . ?
C26 Cu4 C6 149.0(4) . . ?
C26 Cu4 C32 99.7(4) . 2_666 ?
C32 Cu4 Cu3 138.2(2) 2_666 . ?
C32 Cu4 Cu3 43.3(2) 2_666 2_666 ?
C32 Cu4 Cu5 148.0(2) 2_666 . ?
C32 Cu4 Cu2 53.4(2) 2_666 2_666 ?
C32 Cu4 Cu2 123.5(2) 2_666 . ?
C32 Cu4 Cu7 50.3(2) 2_666 . ?
Cu4 Cu5 Cu2 68.13(5) . . ?
C6 Cu5 Cu4 49.5(3) . . ?
C6 Cu5 Cu2 93.5(3) . . ?
C6 Cu5 N41 117.0(4) . 2_566 ?
C6 Cu5 C20 126.5(4) . . ?
N41 Cu5 Cu4 116.9(3) 2_566 . ?
N41 Cu5 Cu2 144.2(3) 2_566 . ?
N41 Cu5 C20 111.8(3) 2_566 . ?
C20 Cu5 Cu4 121.51(18) . . ?
C20 Cu5 Cu2 53.42(17) . . ?
Cu3 Cu2 Cu4 57.13(4) . . ?
Cu3 Cu2 Cu1 74.20(8) . . ?
Cu4 Cu2 Cu3 61.29(4) 2_666 . ?
Cu4 Cu2 Cu4 67.26(5) 2_666 . ?
Cu4 Cu2 Cu1 125.04(9) 2_666 . ?
Cu4 Cu2 Cu1 113.92(8) . . ?
Cu5 Cu2 Cu3 70.69(5) . . ?
Cu5 Cu2 Cu4 54.56(4) . . ?
Cu5 Cu2 Cu4 118.26(6) . 2_666 ?
Cu5 Cu2 Cu1 69.67(8) . . ?
C26 Cu2 Cu3 102.9(3) 2_666 . ?
C26 Cu2 Cu4 74.2(3) 2_666 . ?
C26 Cu2 Cu4 45.5(3) 2_666 2_666 ?
C26 Cu2 Cu5 123.1(3) 2_666 . ?
C26 Cu2 Cu1 165.7(3) 2_666 . ?
C26 Cu2 C32 100.8(3) 2_666 . ?
C26 Cu2 C10 33.5(5) 2_666 2_666 ?
C26 Cu2 C17 32.1(9) 2_666 2_666 ?
C26 Cu2 C20 153.1(3) 2_666 . ?
C32 Cu2 Cu3 44.7(2) . . ?
C32 Cu2 Cu4 98.2(2) . . ?
C32 Cu2 Cu4 58.8(2) . 2_666 ?
C32 Cu2 Cu5 108.6(2) . . ?
C32 Cu2 Cu1 67.1(2) . . ?
C10 Cu2 Cu3 136.1(4) 2_666 . ?
C10 Cu2 Cu4 93.4(5) 2_666 . ?
C10 Cu2 Cu4 78.1(4) 2_666 2_666 ?
C10 Cu2 Cu5 121.0(5) 2_666 . ?
C10 Cu2 Cu1 148.9(5) 2_666 . ?
C10 Cu2 C32 125.6(5) 2_666 . ?
C17 Cu2 Cu3 134.8(9) 2_666 . ?
C17 Cu2 Cu4 98.2(10) 2_666 . ?
C17 Cu2 Cu4 74.6(9) 2_666 2_666 ?
C17 Cu2 Cu5 128.8(11) 2_666 . ?
C17 Cu2 C32 118.5(10) 2_666 . ?
C20 Cu2 Cu3 98.24(18) . . ?
C20 Cu2 Cu4 104.56(17) . . ?
C20 Cu2 Cu4 159.43(18) . 2_666 ?
C20 Cu2 Cu5 50.03(16) . . ?
C20 Cu2 Cu1 39.10(17) . . ?
C20 Cu2 C32 105.9(3) . . ?
C20 Cu2 C10 122.1(5) . 2_666 ?
C20 Cu2 C17 126.0(9) . 2_666 ?
Cu4 Cu7 Cu3 62.03(5) . 2_666 ?
C6 Cu7 Cu3 104.4(3) . 2_666 ?
C6 Cu7 Cu4 47.5(3) . . ?
C6 Cu7 C32 105.6(4) . 2_666 ?
C6 Cu7 C1C 33.1(7) . . ?
O8 Cu7 Cu3 101.7(3) . 2_666 ?
O8 Cu7 Cu4 161.8(3) . . ?
O8 Cu7 C6 139.7(4) . . ?
O8 Cu7 C32 114.6(4) . 2_666 ?
O8 Cu7 C5 109.8(15) . . ?
O8 Cu7 C1C 110.5(7) . . ?
C32 Cu7 Cu3 45.6(3) 2_666 2_666 ?
C32 Cu7 Cu4 61.1(2) 2_666 . ?
C5 Cu7 Cu3 135.9(17) . 2_666 ?
C5 Cu7 Cu4 80.7(15) . . ?
C5 Cu7 C6 33.6(15) . . ?
C5 Cu7 C32 133.3(16) . 2_666 ?
C1C Cu7 Cu3 135.6(8) . 2_666 ?
C1C Cu7 Cu4 80.1(7) . . ?
C1C Cu7 C32 132.5(8) . 2_666 ?
O35 Cu1 Cu2 111.6(2) . . ?
O35 Cu1 Cu34 56.6(2) . . ?
Cu34 Cu1 Cu2 87.53(13) . . ?
O46 Cu1 Cu2 142.2(7) . . ?
O46 Cu1 O35 91.1(7) . . ?
O46 Cu1 Cu34 80.2(6) . . ?
O46 Cu1 C1I 105.3(7) . . ?
C20 Cu1 Cu2 44.97(19) . . ?
C20 Cu1 O35 130.1(3) . . ?
C20 Cu1 Cu34 132.5(3) . . ?
C20 Cu1 O46 135.7(7) . . ?
C20 Cu1 C1I 30.4(3) . . ?
C1I Cu1 Cu2 66.3(4) . . ?
C1I Cu1 O35 154.4(5) . . ?
C1I Cu1 Cu34 144.4(5) . . ?
C36 O37 Cu3 123.4(7) . . ?
Cu1 O35 Cu34 71.6(3) . . ?
C36 O35 Cu1 138.0(7) . . ?
C36 O35 Cu34 111.5(6) . . ?
Cu4 C6 Cu5 79.9(4) . . ?
Cu4 C6 Cu7 82.2(4) . . ?
Cu5 C6 Cu7 149.9(6) . . ?
C5 C6 Cu4 154(3) . . ?
C5 C6 Cu5 126(3) . . ?
C5 C6 Cu7 73(3) . . ?
C1C C6 Cu4 157.5(17) . . ?
C1C C6 Cu5 122.5(16) . . ?
C1C C6 Cu7 77.9(15) . . ?
C40 N41 Cu5 121.2(7) . 2_566 ?
C42 N41 Cu5 121.7(8) . 2_566 ?
C42 N41 C40 115.8(9) . . ?
O37 C36 O35 126.2(9) . . ?
O37 C36 C38 116.1(10) . . ?
O35 C36 C38 117.6(9) . . ?
C9 O8 Cu7 129.7(10) . . ?
C39 C38 C36 119.4(10) . . ?
C43 C38 C36 123.1(9) . . ?
C43 C38 C39 117.6(9) . . ?
C38 C39 H39 121.1 . . ?
C40 C39 C38 117.7(11) . . ?
C40 C39 H39 121.1 . . ?
C38 C43 H43 119.7 . . ?
C38 C43 C42 120.5(10) . . ?
C42 C43 H43 119.7 . . ?
Cu3 C26 Cu2 126.5(4) . 2_666 ?
Cu4 C26 Cu3 85.0(4) . . ?
Cu4 C26 Cu2 84.7(3) . 2_666 ?
C10 C26 Cu3 117.7(12) . . ?
C10 C26 Cu4 157.0(12) . . ?
C10 C26 Cu2 78.7(10) . 2_666 ?
C17 C26 Cu3 125(2) . . ?
C17 C26 Cu4 148(2) . . ?
C17 C26 Cu2 85(2) . 2_666 ?
N41 C40 C39 124.3(10) . . ?
N41 C40 H40 117.8 . . ?
C39 C40 H40 117.8 . . ?
Cu3 C32 Cu4 75.6(3) . 2_666 ?
Cu3 C32 Cu2 77.9(3) . . ?
Cu3 C32 Cu7 81.1(4) . 2_666 ?
Cu3 C32 Cu34 104.5(4) . . ?
Cu2 C32 Cu4 67.7(2) . 2_666 ?
Cu7 C32 Cu4 68.6(3) 2_666 2_666 ?
Cu7 C32 Cu2 134.9(4) 2_666 . ?
C33 C32 Cu3 171.6(8) . . ?
C33 C32 Cu4 112.4(7) . 2_666 ?
C33 C32 Cu2 102.4(8) . . ?
C33 C32 Cu7 103.9(8) . 2_666 ?
C33 C32 Cu34 68.5(7) . . ?
Cu34 C32 Cu4 165.1(5) . 2_666 ?
Cu34 C32 Cu2 127.2(5) . . ?
Cu34 C32 Cu7 96.5(4) . 2_666 ?
N41 C42 C43 123.9(11) . . ?
N41 C42 H42 118.1 . . ?
C43 C42 H42 118.1 . . ?
C32 C33 C54 163.2(11) . . ?
C32 C33 Cu34 76.1(7) . . ?
C54 C33 Cu34 119.6(8) . . ?
C33 C54 C55 108.2(10) . . ?
C33 C54 C57 109.0(10) . . ?
C33 C54 C56 109.0(12) . . ?
C57 C54 C55 109.6(12) . . ?
C57 C54 C56 112.8(13) . . ?
C56 C54 C55 108.2(11) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O8 C9 C11 113.9(13) . . ?
O10 C9 O8 131.7(14) . . ?
O10 C9 C11 114.2(12) . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O35 Cu34 Cu1 51.8(2) . . ?
C32 Cu34 Cu1 77.3(3) . . ?
C32 Cu34 O35 99.0(4) . . ?
C33 Cu34 Cu1 84.7(4) . . ?
C33 Cu34 O35 127.0(4) . . ?
C33 Cu34 C32 35.4(4) . . ?
C33 Cu34 O44 116.2(6) . . ?
O44 Cu34 Cu1 86.6(6) . . ?
O44 Cu34 O35 92.5(5) . . ?
O44 Cu34 C32 147.7(6) . . ?
C45 O46 Cu1 119(2) . . ?
C45 O44 Cu34 111(2) . . ?
O46 C45 O44 142(4) . . ?
O46 C45 C47 107(3) . . ?
O44 C45 C47 111(3) . . ?
C49 N50 Cu51 122.7(17) . . ?
C52 N50 Cu51 115.0(17) . . ?
C52 N50 C49 121(2) . . ?
N50 C49 H49 120.2 . . ?
N50 C49 C48 119.6(17) . . ?
C48 C49 H49 120.2 . . ?
C49 C48 H48 120.4 . . ?
C47 C48 C49 119.3(14) . . ?
C47 C48 H48 120.4 . . ?
C48 C47 C45 120(2) . . ?
C48 C47 C53 120.5(13) . . ?
C53 C47 C45 119(2) . . ?
C47 C53 H53 121.1 . . ?
C47 C53 C52 117.7(14) . . ?
C52 C53 H53 121.1 . . ?
N50 C52 C53 121.1(17) . . ?
N50 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
F12 C11 C9 108(4) . . ?
F12 C11 F14 106(2) . . ?
F14 C11 C9 111(3) . . ?
F13 C11 C9 115(3) . . ?
F13 C11 F12 109(2) . . ?
F13 C11 F14 108(2) . . ?
F14A C11 C9 114.8(13) . . ?
F12A C11 C9 116.6(14) . . ?
F12A C11 F14A 98.6(19) . . ?
F13A C11 C9 114.2(12) . . ?
F13A C11 F14A 106.5(18) . . ?
F13A C11 F12A 104.4(17) . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C3 C2 H2C 109.5 . . ?
C2 C3 C4 111.6(19) . . ?
C2 C3 C5 109.2(19) . . ?
C2 C3 C1 109.6(19) . . ?
C4 C3 C5 108(2) . . ?
C4 C3 C1 110(2) . . ?
C5 C3 C1 109(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Cu7 73(2) . . ?
C6 C5 C3 159(5) . . ?
C3 C5 Cu7 125(4) . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
C7 C8 C12 113.8(13) . . ?
C7 C8 C13 109.4(12) . . ?
C10 C8 C7 108.6(11) . . ?
C10 C8 C12 108.4(12) . . ?
C10 C8 C13 107.3(12) . . ?
C12 C8 C13 109.2(13) . . ?
C26 C10 Cu2 67.8(9) . 2_666 ?
C26 C10 C8 168.0(18) . . ?
C8 C10 Cu2 124.2(12) . 2_666 ?
C8 C12 H12A 109.5 . . ?
C8 C12 H12B 109.5 . . ?
C8 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C14 C15 C18 107.9(17) . . ?
C16 C15 C14 112.6(18) . . ?
C16 C15 C17 108.7(19) . . ?
C16 C15 C18 107.6(18) . . ?
C17 C15 C14 109.9(18) . . ?
C17 C15 C18 110.2(19) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C26 C17 Cu2 62.9(18) . 2_666 ?
C26 C17 C15 162(4) . . ?
C15 C17 Cu2 130(3) . 2_666 ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C1A C19 H19A 109.5 . . ?
C1A C19 H19B 109.5 . . ?
C1A C19 H19C 109.5 . . ?
C19 C1A C1C 111.7(14) . . ?
C19 C1A C1D 110.5(15) . . ?
C1B C1A C19 116.1(15) . . ?
C1B C1A C1C 102.5(14) . . ?
C1B C1A C1D 109.0(16) . . ?
C1C C1A C1D 106.4(15) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C6 C1C Cu7 69.0(11) . . ?
C6 C1C C1A 167(2) . . ?
C1A C1C Cu7 122.6(15) . . ?
C1A C1D H1DA 109.5 . . ?
C1A C1D H1DB 109.5 . . ?
C1A C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
Cu5 C20 Cu2 76.5(2) . . ?
Cu1 C20 Cu5 109.0(3) . . ?
Cu1 C20 Cu2 95.9(3) . . ?
C1I C20 Cu5 154.7(11) . . ?
C1I C20 Cu2 126.1(10) . . ?
C1I C20 Cu1 82.0(11) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C1F C1E H1EA 109.5 . . ?
C1F C1E H1EB 109.5 . . ?
C1F C1E H1EC 109.5 . . ?
C1E C1F C1H 106.0(13) . . ?
C1G C1F C1E 110.0(14) . . ?
C1G C1F C1H 113.9(15) . . ?
C1G C1F C1I 111.5(14) . . ?
C1I C1F C1E 105.4(13) . . ?
C1I C1F C1H 109.7(14) . . ?
C1F C1G H1GA 109.5 . . ?
C1F C1G H1GB 109.5 . . ?
C1F C1G H1GC 109.5 . . ?
H1GA C1G H1GB 109.5 . . ?
H1GA C1G H1GC 109.5 . . ?
H1GB C1G H1GC 109.5 . . ?
C1F C1H H1HA 109.5 . . ?
C1F C1H H1HB 109.5 . . ?
C1F C1H H1HC 109.5 . . ?
H1HA C1H H1HB 109.5 . . ?
H1HA C1H H1HC 109.5 . . ?
H1HB C1H H1HC 109.5 . . ?
C20 C1I Cu1 67.6(9) . . ?
C20 C1I C1F 154.2(18) . . ?
C1F C1I Cu1 127.6(11) . . ?

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
Cu3 O37 C36 O35 6.7(15) . . . . ?
Cu3 O37 C36 C38 -174.7(6) . . . . ?
Cu3 C26 C10 Cu2 -125.4(7) . . . 2_666 ?
Cu3 C26 C10 C8 54(9) . . . . ?
Cu3 C26 C17 Cu2 -131.7(16) . . . 2_666 ?
Cu3 C26 C17 C15 8(13) . . . . ?
Cu4 C6 C5 Cu7 -22(7) . . . . ?
Cu4 C6 C5 C3 127(12) . . . . ?
Cu4 C6 C1C Cu7 -28(5) . . . . ?
Cu4 C6 C1C C1A 179(8) . . . . ?
Cu4 C26 C10 Cu2 45(3) . . . 2_666 ?
Cu4 C26 C10 C8 -136(7) . . . . ?
Cu4 C26 C17 Cu2 72(4) . . . 2_666 ?
Cu4 C26 C17 C15 -149(9) . . . . ?
Cu4 C32 C33 C54 -3(4) 2_666 . . . ?
Cu4 C32 C33 Cu34 -163.9(6) 2_666 . . . ?
Cu5 C6 C5 Cu7 154.2(17) . . . . ?
Cu5 C6 C5 C3 -57(17) . . . . ?
Cu5 C6 C1C Cu7 155.9(11) . . . . ?
Cu5 C6 C1C C1A 3(13) . . . . ?
Cu5 N41 C40 C39 -166.4(11) 2_566 . . . ?
Cu5 N41 C42 C43 166.7(9) 2_566 . . . ?
Cu5 C20 C1I Cu1 118(2) . . . . ?
Cu5 C20 C1I C1F -13(6) . . . . ?
Cu2 C26 C10 C8 179(100) 2_666 . . . ?
Cu2 C26 C17 C15 140(12) 2_666 . . . ?
Cu2 C32 C33 C54 -74(4) . . . . ?
Cu2 C32 C33 Cu34 125.3(4) . . . . ?
Cu2 C20 C1I Cu1 -91.5(9) . . . . ?
Cu2 C20 C1I C1F 137(3) . . . . ?
Cu7 C6 C5 C3 149(16) . . . . ?
Cu7 C6 C1C C1A -152(12) . . . . ?
Cu7 O8 C9 O10 7(2) . . . . ?
Cu7 O8 C9 C11 -167.9(9) . . . . ?
Cu7 C32 C33 C54 69(4) 2_666 . . . ?
Cu7 C32 C33 Cu34 -91.6(5) 2_666 . . . ?
Cu1 O35 C36 O37 29.1(17) . . . . ?
Cu1 O35 C36 C38 -149.5(8) . . . . ?
Cu1 O46 C45 O44 12(7) . . . . ?
Cu1 O46 C45 C47 -175(2) . . . . ?
Cu1 C20 C1I C1F -132(4) . . . . ?
O37 C36 C38 C39 178.5(10) . . . . ?
O37 C36 C38 C43 -1.8(15) . . . . ?
O35 C36 C38 C39 -2.8(15) . . . . ?
O35 C36 C38 C43 177.0(11) . . . . ?
C36 C38 C39 C40 175.9(11) . . . . ?
C36 C38 C43 C42 -175.4(11) . . . . ?
O8 C9 C11 F12 121(3) . . . . ?
O8 C9 C11 F14 6(3) . . . . ?
O8 C9 C11 F13 -117(4) . . . . ?
O8 C9 C11 F14A 68(2) . . . . ?
O8 C9 C11 F12A -177(3) . . . . ?
O8 C9 C11 F13A -55(2) . . . . ?
C38 C39 C40 N41 1(2) . . . . ?
C38 C43 C42 N41 -2.2(19) . . . . ?
C39 C38 C43 C42 4.4(17) . . . . ?
C43 C38 C39 C40 -3.9(18) . . . . ?
C40 N41 C42 C43 -0.6(18) . . . . ?
C32 C33 C54 C55 2(4) . . . . ?
C32 C33 C54 C57 121(4) . . . . ?
C32 C33 C54 C56 -116(4) . . . . ?
C42 N41 C40 C39 1.0(19) . . . . ?
O10 C9 C11 F12 -54(4) . . . . ?
O10 C9 C11 F14 -170(3) . . . . ?
O10 C9 C11 F13 67(4) . . . . ?
O10 C9 C11 F14A -107(2) . . . . ?
O10 C9 C11 F12A 7(3) . . . . ?
O10 C9 C11 F13A 129(2) . . . . ?
Cu34 O35 C36 O37 -56.9(13) . . . . ?
Cu34 O35 C36 C38 124.5(8) . . . . ?
Cu34 C32 C33 C54 160(4) . . . . ?
Cu34 C33 C54 C55 159.5(9) . . . . ?
Cu34 C33 C54 C57 -81.4(13) . . . . ?
Cu34 C33 C54 C56 42.0(14) . . . . ?
Cu34 O44 C45 O46 -8(6) . . . . ?
Cu34 O44 C45 C47 179(2) . . . . ?
O46 C45 C47 C48 165(3) . . . . ?
O46 C45 C47 C53 -12(4) . . . . ?
O44 C45 C47 C48 -20(4) . . . . ?
O44 C45 C47 C53 164(3) . . . . ?
C45 C47 C53 C52 177(3) . . . . ?
Cu51 N50 C49 C48 -171(2) . . . . ?
Cu51 N50 C52 C53 178(2) . . . . ?
N50 C49 C48 C47 -2(2) . . . . ?
C49 N50 C52 C53 11(4) . . . . ?
C49 C48 C47 C45 -172(3) . . . . ?
C49 C48 C47 C53 4(4) . . . . ?
C48 C47 C53 C52 1(5) . . . . ?
C47 C53 C52 N50 -9(4) . . . . ?
C52 N50 C49 C48 -5(2) . . . . ?
C2 C3 C5 Cu7 -100(4) . . . . ?
C2 C3 C5 C6 117(15) . . . . ?
C4 C3 C5 Cu7 139(4) . . . . ?
C4 C3 C5 C6 -4(16) . . . . ?
C1 C3 C5 Cu7 20(5) . . . . ?
C1 C3 C5 C6 -123(15) . . . . ?
C7 C8 C10 Cu2 -60.3(16) . . . 2_666 ?
C7 C8 C10 C26 121(8) . . . . ?
C12 C8 C10 Cu2 63.8(18) . . . 2_666 ?
C12 C8 C10 C26 -115(8) . . . . ?
C13 C8 C10 Cu2 -178.4(13) . . . 2_666 ?
C13 C8 C10 C26 3(9) . . . . ?
C14 C15 C17 Cu2 -16(3) . . . 2_666 ?
C14 C15 C17 C26 -147(11) . . . . ?
C16 C15 C17 Cu2 -140(3) . . . 2_666 ?
C16 C15 C17 C26 89(11) . . . . ?
C18 C15 C17 Cu2 102(3) . . . 2_666 ?
C18 C15 C17 C26 -29(12) . . . . ?
C19 C1A C1C Cu7 -65(3) . . . . ?
C19 C1A C1C C6 84(12) . . . . ?
C1B C1A C1C Cu7 170(2) . . . . ?
C1B C1A C1C C6 -41(12) . . . . ?
C1D C1A C1C Cu7 56(3) . . . . ?
C1D C1A C1C C6 -155(12) . . . . ?
C1E C1F C1I Cu1 69.7(17) . . . . ?
C1E C1F C1I C20 -171(4) . . . . ?
C1G C1F C1I Cu1 -171.0(14) . . . . ?
C1G C1F C1I C20 -52(4) . . . . ?
C1H C1F C1I Cu1 -44(2) . . . . ?
C1H C1F C1I C20 75(4) . . . . ?

# end Validation Reply Form
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_1d                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.949 Why?
RESPONSE: 
Complete dataset could not be collected due to the limited
availabilit of synchrotron beam time.
;
_vrf_PLAT097_1d                  
;
PROBLEM: Large Reported Max. (Positive) Residual Density 3.16 eA-3. 
RESPONSE: We believe that the highest electron density (3.16) corresponds
 to the disordered tBuCC- anion. Since this anion exists in the vicinity of 
the disordered Cu and INA ligands, the disorder of multiple motifs prevents 
accurate modeling.
;
_vrf_PLAT220_1d                  
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range       8.6 Ratio
RESPONSE: All atoms can be clearly assigned by their chemical properties 
and therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT242_1d                  
;
PROBLEM:  Low 'MainMol' Ueq as Compared to Neighbors of C20 Check
RESPONSE: Since this anion exists in the vicinity of the disordered Cu and 
INA ligands, the disorder of multiple motifs prevents 
accurate modeling.
;
_vrf_PLAT341_1d                  
;
PROBLEM: Low Bond Precision on C-C Bonds
RESPONSE: We diffracted the crystal structure at room temperature, so its 
the C-C bond precision is a bit low.
;
_vrf_PLAT971_1d                  
;
PROBLEM: Check Calcd Resid. Dens. 0.33Ang From C20 3.10 eA-3
RESPONSE: We believe that the highest electron density (3.16) corresponds
 to the disordered tBuCC- anion. Since this anion exists in the vicinity of 
the disordered Cu and INA ligands, the disorder of multiple motifs prevents 
accurate modeling.
;
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2362318'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C64 H68 Cu11 F12 N3 O10, 0.165[CH3OH], 0.125[C2H3N]'
_chemical_formula_sum            'C64.42 H69.04 Cu11 F12 N3.12 O10.17'
_chemical_formula_weight         1976.64
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.8797(9)
_cell_length_b                   15.9071(9)
_cell_length_c                   19.7103(13)
_cell_angle_alpha                98.802(2)
_cell_angle_beta                 109.142(2)
_cell_angle_gamma                108.741(2)
_cell_volume                     3995.8(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9968
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.89
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.942
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5829
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0641 before and 0.0356 after correction.
The Ratio of minimum to maximum transmission is 0.7817.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0218
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            33691
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.432
_diffrn_reflns_theta_min         2.591
_diffrn_ambient_temperature      273.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.35
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14024
_reflns_number_total             19759
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1151
_refine_ls_number_reflns         19759
_refine_ls_number_restraints     1199
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0368
_refine_ls_restrained_S_all      1.168
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0483P)²+1.1857P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0935
_refine_ls_wR_factor_ref         0.1040
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12-F13
 1.29 with sigma of 0.02
 C5-C2
 1.2 with sigma of 0.005
 C74-C73 = C74-C79
 1.55 with sigma of 0.02
 C77-C74 = C74-C76
 1.54 with sigma of 0.02
 C75-C74 = C80-C74 = C78-C74 = C73-C74
 1.54 with sigma of 0.01
 C12-F16
 1.36 with sigma of 0.02
 C80-C74 = C75-C74 = C78-C74
 1.54 with sigma of 0.02
 C12-F18
 1.27 with sigma of 0.02
 C19-F20
 1.29 with sigma of 0.02
 C19-F23
 1.36 with sigma of 0.02
 C19-F25
 1.27 with sigma of 0.02
 C85-C87 = C85-C90
 1.55 with sigma of 0.02
 C84-C85 = C85-C88
 1.54 with sigma of 0.02
 C60-C61 = C61-C62
 1.54 with sigma of 0.02
 C61-C64 = C61-C63
 1.55 with sigma of 0.02
 C106-F107
 1.29 with sigma of 0.02
 C106-F110
 1.36 with sigma of 0.02
 C106-F112
 1.27 with sigma of 0.02
 C113-F114
 1.29 with sigma of 0.02
 C113-F117
 1.36 with sigma of 0.02
 C113-F119
 1.27 with sigma of 0.02
 C91-C85 = C86-C85 = C89-C85
 1.54 with sigma of 0.02
 C68-C67 = C67-C70
 1.54 with sigma of 0.02
 C67-C65 = C67-C69
 1.55 with sigma of 0.02
 C2-C3 = C3-C4
 1.54 with sigma of 0.02
 C3-C1 = C3-C6
 1.55 with sigma of 0.02
 C77-C73 = C77-C79
 2.52 with sigma of 0.04
 C77-C76 = C76-C73 = C73-C79 = C79-C77
 2.5 with sigma of 0.04
 C75-C78 = C78-C80 = C80-C73 = C73-C75
 2.5 with sigma of 0.01
 C77-C76
 2.56 with sigma of 0.04
 C75-C80
 2.52 with sigma of 0.04
 C75-C78
 2.56 with sigma of 0.04
 F24-F21
 2 with sigma of 0.01
 C86-C89 = C86-C91
 2.52 with sigma of 0.04
 F21-F22
 2 with sigma of 0.01
 F22-F24
 2 with sigma of 0.01
 C84-C87 = C84-C90
 2.52 with sigma of 0.04
 C84-C88
 2.56 with sigma of 0.04
 C60-C62
 2.56 with sigma of 0.04
 C60-C64 = C60-C63
 2.52 with sigma of 0.04
 C68-C70
 2.56 with sigma of 0.04
 C68-C65 = C68-C69
 2.52 with sigma of 0.04
 C2-C4
 2.56 with sigma of 0.04
 C2-C1 = C2-C6
 2.52 with sigma of 0.04
 C68-C67 \\sim C68A-C67
 with sigma of 0.02
 C74-C76 \\sim C74-C73 \\sim C74-C79 \\sim C74-C77
 with sigma of 0.02
 C77-C76 \\sim C77-C73 \\sim C77-C79
 with sigma of 0.04
 C19-F20 \\sim C19-F22
 with sigma of 0.02
 C76-C73 \\sim C76-C79 \\sim C73-C79
 with sigma of 0.04
 C19-F23 \\sim C19-F24
 with sigma of 0.02
 C75-C78 \\sim C75-C80
 with sigma of 0.04
 C19-F25 \\sim C19-F21
 with sigma of 0.02
 C80-C72 \\sim C72-C75 \\sim C75-C78 \\sim C78-C72
 with sigma of 0.04
 C12-F13 \\sim C12-F16 \\sim C12-F18
 with sigma of 0.02
 C19-F20 \\sim C19-F23 \\sim C19-F25
 with sigma of 0.02
 F21-C19 \\sim F24-C19 \\sim F22-C19
 with sigma of 0.02
 C12-F13 \\sim C12-F15
 with sigma of 0.02
 F23-C19 \\sim F20-C19 \\sim F25-C19
 with sigma of 0.02
 C19-F22 \\sim C19-F24 \\sim C19-F21
 with sigma of 0.02
 F22-F24 \\sim F24-F21 \\sim F21-F22
 with sigma of 0.02
 C12-F16 \\sim C12-F17
 with sigma of 0.02
 F20-F23 \\sim F23-F25 \\sim F25-F20
 with sigma of 0.03
 C12-F18 \\sim C12-F14
 with sigma of 0.02
 C12-F15 \\sim C12-F14 \\sim C12-F17
 with sigma of 0.02
 C12-F13 \\sim C12-F18 \\sim C12-F16
 with sigma of 0.02
 F13-F16 \\sim F16-F18 \\sim F18-F13
 with sigma of 0.03
 F15-F17 \\sim F17-F14 \\sim F14-F15
 with sigma of 0.03
 C86-C89 \\sim C86-C91
 with sigma of 0.04
 C85-C88 \\sim C85-C87 \\sim C85-C90 \\sim C85-C84
 with sigma of 0.02
 C88-C87 \\sim C88-C90 \\sim C87-C90
 with sigma of 0.04
 C84-C88 \\sim C84-C87 \\sim C84-C90
 with sigma of 0.04
 C61-C62 \\sim C61-C64 \\sim C61-C63 \\sim C61-C60
 with sigma of 0.02
 C62-C64 \\sim C62-C63 \\sim C64-C63
 with sigma of 0.04
 C60-C62 \\sim C60-C64 \\sim C60-C63
 with sigma of 0.04
 C106-F107 \\sim C106-F110 \\sim C106-F112
 with sigma of 0.02
 F107-F110 \\sim F110-F112 \\sim F112-F107
 with sigma of 0.03
 C106-F107 \\sim C106-F109
 with sigma of 0.02
 C106-F110 \\sim C106-F111
 with sigma of 0.02
 C106-F112 \\sim C106-F108
 with sigma of 0.02
 C113-F114 \\sim C113-F117 \\sim C113-F119
 with sigma of 0.02
 F114-F117 \\sim F117-F119 \\sim F119-F114
 with sigma of 0.03
 C113-F114 \\sim C113-F116
 with sigma of 0.02
 C113-F117 \\sim C113-F118
 with sigma of 0.02
 C113-F119 \\sim C113-F115
 with sigma of 0.02
 C67-C70 \\sim C67-C65 \\sim C67-C69 \\sim C67-C68
 with sigma of 0.02
 C70-C65 \\sim C70-C69 \\sim C65-C69
 with sigma of 0.04
 C68-C70 \\sim C68-C65 \\sim C68-C69
 with sigma of 0.04
 C3-C4 \\sim C3-C1 \\sim C3-C6 \\sim C3-C2
 with sigma of 0.02
 C4-C1 \\sim C4-C6 \\sim C1-C6
 with sigma of 0.04
 C2-C4 \\sim C2-C1 \\sim C2-C6
 with sigma of 0.04
 C67-C70 \\sim C67-C70A
 with sigma of 0.02
 C67-C69 \\sim C67-C69A
 with sigma of 0.02
3. Rigid bond restraints
 C5, C26, C27, C28, C30, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C69A, C70A, C68A, C66, C65
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O11, O7, C8, C9, C10, C19, F20, F23, F25, C12, F13, F16, F18, F15, F14, F17,
 F22, F21, F24
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C104, C102, C103, C106, F107, F110, F112, F109, F108, F111, C113, F114, F117,
 F119, F116, F115, F118, O101, O105
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C86, C89, C91, C84, C85, C88, C87, C90, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C75, C78, C80, C77, C74, C76, C73, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C59, C60, C61, C62, C64, C63
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C68, C67, C70, C65, C69, C66
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O105, C104, C103, C106, F107, F110, F112, F114, O101, C102, C113, F117, F119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O105, C104, C103, C106, F109, F108, F111, O101, C102, C113, F116, F115, F118
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C66, C67, C65, C70A, C68A, C69A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C77, C74, C76, C73, C79
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C72, C75, C78, C80, C74, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C77 \\sim C74 \\sim C76 \\sim C73 \\sim C79: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C80 \\sim C74 \\sim C75 \\sim C73 \\sim C78: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C75 \\sim C78 \\sim C80: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C86 \\sim C89 \\sim C91: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
C84 \\sim C85 \\sim C88 \\sim C87 \\sim C90: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C60 \\sim C61 \\sim C62 \\sim C64 \\sim C63: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C68 \\sim C67 \\sim C70 \\sim C65 \\sim C69: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C2 \\sim C3 \\sim C4 \\sim C1 \\sim C6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(C5) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C28)
\\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C29) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69A) \\sim Ueq, Uanis(C70A)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C66) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(O11) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim
Ueq, Uanis(C10) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(F20) \\sim Ueq,
Uanis(F23) \\sim Ueq, Uanis(F25) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(F13)
\\sim Ueq, Uanis(F16) \\sim Ueq, Uanis(F18) \\sim Ueq, Uanis(F15) \\sim Ueq,
Uanis(F14) \\sim Ueq, Uanis(F17) \\sim Ueq, Uanis(F22) \\sim Ueq, Uanis(F21)
\\sim Ueq, Uanis(F24) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C104) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(F107) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F112) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F108) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F114) \\sim Ueq,
Uanis(F117) \\sim Ueq, Uanis(F119) \\sim Ueq, Uanis(F116) \\sim Ueq,
Uanis(F115) \\sim Ueq, Uanis(F118) \\sim Ueq, Uanis(O101) \\sim Ueq,
Uanis(O105) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C83) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C91)
\\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C88) \\sim Ueq,
Uanis(C87) \\sim Ueq, Uanis(C90) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C59) \\sim Ueq, Uanis(C60) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C62)
\\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C70)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C69) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(F107) \\sim Ueq, Uanis(F110) \\sim Ueq,
Uanis(F112) \\sim Ueq, Uanis(F114) \\sim Ueq, Uanis(O101) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F117) \\sim Ueq,
Uanis(F119) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O105) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq,
Uanis(C106) \\sim Ueq, Uanis(F109) \\sim Ueq, Uanis(F108) \\sim Ueq,
Uanis(F111) \\sim Ueq, Uanis(F116) \\sim Ueq, Uanis(O101) \\sim Ueq,
Uanis(C102) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(F115) \\sim Ueq,
Uanis(F118) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C66) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C70A)
\\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(C69A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C76)
\\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 C77, C74, C76, C73, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C80, C74, C75, C73, C78
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C75, C78, C80
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C86, C89, C91
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C84, C85, C88, C87, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C60, C61, C62, C64, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C67, C70, C65, C69
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C3, C4, C1, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 1-FVAR(1)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=
 Sof(C90)=Sof(H90A)=Sof(H90B)=Sof(H90C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=
 FVAR(1)
 Sof(F109)=Sof(F108)=Sof(F111)=1-FVAR(2)
 Sof(F107)=Sof(F110)=Sof(F112)=FVAR(2)
 Sof(F15)=Sof(F14)=Sof(F17)=1-FVAR(3)
 Sof(F13)=Sof(F16)=Sof(F18)=FVAR(3)
 Sof(F22)=Sof(F21)=Sof(F24)=1-FVAR(4)
 Sof(F20)=Sof(F23)=Sof(F25)=FVAR(4)
 Sof(F116)=Sof(F115)=Sof(F118)=1-FVAR(5)
 Sof(F114)=Sof(F117)=Sof(F119)=FVAR(5)
 Sof(C2)=Sof(C3)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C1)=Sof(H1A)=Sof(H1B)=
 Sof(H1C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(6)
 Sof(C26)=Sof(C27)=Sof(C28)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C30)=Sof(H30A)=
 Sof(H30B)=Sof(H30C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(6)
 Sof(C69A)=Sof(H69D)=Sof(H69E)=Sof(H69F)=Sof(C70A)=Sof(H70D)=Sof(H70E)=
 Sof(H70F)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(7)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=FVAR(7)
7.a Riding coordinates:
 C86(H86A,H86B,H86C), C87(H87A,H87B,H87C), C75(H75A,H75B,H75C), C77(H77A,H77B,
 H77C), C76(H76A,H76B,H76C)
7.b Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C46(H46A,H46B,H46C), C28(H28A,H28B,
 H28C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C89(H89A,H89B,H89C), C91(H91A,
 H91B,H91C), C88(H88A,H88B,H88C), C90(H90A,H90B,H90C), C62(H62A,H62B,H62C),
 C64(H64A,H64B,H64C), C63(H63A,H63B,H63C), C78(H78A,H78B,H78C), C80(H80A,H80B,
 H80C), C79(H79A,H79B,H79C)
7.c Aromatic/amide H refined with riding coordinates:
 C96(H96), C100(H100), C99(H99), C55(H55), C56(H56), C53(H53), C32(H32),
 C33(H33), C52(H52), C97(H97), C103(H103), C35(H35), C9(H9), C36(H36)
7.d Idealised Me refined as rotating group:
 C68(H68A,H68B,H68C), C70(H70A,H70B,H70C), C69(H69A,H69B,H69C), C4(H4A,H4B,
 H4C), C1(H1A,H1B,H1C), C6(H6A,H6B,H6C), C69A(H69D,H69E,H69F), C70A(H70D,H70E,
 H70F), C68A(H68D,H68E,H68F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu3 Cu 0.92515(3) 0.54126(2) 0.89882(2) 0.03421(8) Uani 1 1 d . . . . .
Cu2 Cu 1.06988(3) 0.49056(3) 0.97801(2) 0.03637(9) Uani 1 1 d . . . . .
C96 C 0.9016(3) 0.3246(2) 0.68923(17) 0.0438(7) Uani 1 1 d . . . . .
H96 H 0.8608 0.3587 0.6863 0.053 Uiso 1 1 calc R U . . .
Cu48 Cu 0.01360(3) 0.15888(3) 0.44422(2) 0.03905(9) Uani 1 1 d . . . . .
C100 C 1.0249(3) 0.2731(2) 0.75887(17) 0.0441(7) Uani 1 1 d . . . . .
H100 H 1.0706 0.2727 0.8041 0.053 Uiso 1 1 calc R U . . .
Cu40 Cu 0.09340(3) -0.11508(3) 0.47267(2) 0.03854(9) Uani 1 1 d . . . . .
C99 C 1.0140(3) 0.2208(2) 0.69205(17) 0.0465(8) Uani 1 1 d . . . . .
H99 H 1.0526 0.1848 0.6934 0.056 Uiso 1 1 calc R U . . .
Cu4 Cu 0.81182(3) 0.37132(3) 0.91102(2) 0.04013(9) Uani 1 1 d . . . . .
C55 C 0.1259(3) 0.3222(2) 0.17923(18) 0.0461(8) Uani 1 1 d . . . . .
H55 H 0.1525 0.3122 0.1436 0.055 Uiso 1 1 calc R U . . .
Cu58 Cu 0.10851(3) 0.07033(3) 0.37731(2) 0.04132(9) Uani 1 1 d . . . . .
C56 C 0.1324(3) 0.2724(2) 0.23032(19) 0.0472(8) Uani 1 1 d . . . . .
H56 H 0.1626 0.2296 0.2290 0.057 Uiso 1 1 calc R U . . .
Cu41 Cu -0.01241(3) -0.01922(3) 0.43083(2) 0.04107(9) Uani 1 1 d . . . . .
C53 C 0.0467(3) 0.3984(2) 0.23055(18) 0.0470(8) Uani 1 1 d . . . . .
H53 H 0.0180 0.4423 0.2314 0.056 Uiso 1 1 calc R U . . .
Cu39 Cu 0.19061(3) 0.06953(3) 0.53702(2) 0.04501(10) Uani 1 1 d . . . . .
C59 C -0.0542(2) 0.0219(2) 0.34018(18) 0.0432(7) Uani 1 1 d . U . . .
Cu1 Cu 1.18194(3) 0.66346(3) 0.95470(2) 0.05025(11) Uani 1 1 d . . . . .
C42 C -0.0869(2) -0.1288(2) 0.45370(15) 0.0338(6) Uani 1 1 d . . . . .
C66 C 0.1574(2) -0.0133(2) 0.43534(17) 0.0402(7) Uani 1 1 d . U . . .
C72 C 0.1330(3) -0.1658(2) 0.55992(18) 0.0434(7) Uani 1 1 d D U . . .
C5 C 0.7921(2) 0.4966(2) 0.91917(16) 0.0404(7) Uani 1 1 d D U . . .
O101 O 1.1762(2) 0.58544(18) 0.86275(14) 0.0604(7) Uani 1 1 d . U . . .
O105 O 1.3164(2) 0.7591(2) 0.96893(16) 0.0758(8) Uani 1 1 d . U . . .
O11 O 0.6973(2) 0.4540(2) 0.71544(14) 0.0692(8) Uani 1 1 d . U . . .
Cu71 Cu 0.17335(3) -0.03934(3) 0.63263(3) 0.05312(12) Uani 1 1 d . . . . .
Cu6 Cu 0.70738(3) 0.50635(3) 0.81832(2) 0.05541(12) Uani 1 1 d . . . . .
O94 O 1.05088(15) 0.39901(14) 0.88903(10) 0.0374(5) Uani 1 1 d . . . . .
O92 O 0.90621(16) 0.41490(15) 0.82364(11) 0.0436(5) Uani 1 1 d . . . . .
O49 O 0.05541(18) 0.24415(16) 0.38387(13) 0.0488(5) Uani 1 1 d . . . . .
O57 O 0.13557(19) 0.17196(18) 0.33276(15) 0.0569(6) Uani 1 1 d . . . . .
O38 O 0.34050(17) 0.12039(18) 0.60746(14) 0.0585(7) Uani 1 1 d . . . . .
O7 O 0.6218(2) 0.5772(2) 0.77579(17) 0.0809(9) Uani 1 1 d . U . . .
C93 C 0.9756(2) 0.38518(19) 0.82950(15) 0.0330(6) Uani 1 1 d . . . . .
C51 C 0.0936(2) 0.2865(2) 0.28375(17) 0.0397(7) Uani 1 1 d . . . . .
C95 C 0.9675(2) 0.32607(19) 0.75817(15) 0.0330(6) Uani 1 1 d . . . . .
N31 N 0.6780(2) 0.2815(2) 0.82932(15) 0.0502(7) Uani 1 1 d . . . . .
C50 C 0.0949(2) 0.2298(2) 0.33896(18) 0.0445(7) Uani 1 1 d . . . . .
C43 C -0.1497(2) -0.2056(2) 0.44523(17) 0.0403(7) Uani 1 1 d . . . . .
C32 C 0.6531(2) 0.2700(2) 0.75733(18) 0.0486(8) Uani 1 1 d . . . . .
H32 H 0.7040 0.3005 0.7417 0.058 Uiso 1 1 calc R U . . .
O82 O 0.3166(2) 0.0504(2) 0.69260(16) 0.0837(10) Uani 1 1 d . . . . .
C37 C 0.3687(2) 0.1070(2) 0.66935(19) 0.0507(8) Uani 1 1 d . . . . .
C83 C 1.0652(2) 0.6174(2) 0.98838(15) 0.0350(6) Uani 1 1 d . U . . .
N54 N 0.08295(19) 0.38457(18) 0.17810(13) 0.0386(6) Uani 1 1 d . . . . .
N98 N 0.9505(2) 0.21944(18) 0.62510(13) 0.0407(6) Uani 1 1 d . . . . .
C33 C 0.5539(2) 0.2141(2) 0.70311(18) 0.0509(8) Uani 1 1 d . . . . .
H33 H 0.5390 0.2089 0.6526 0.061 Uiso 1 1 calc R U . . .
C52 C 0.0498(3) 0.3509(2) 0.28331(19) 0.0493(8) Uani 1 1 d . . . . .
H52 H 0.0226 0.3620 0.3184 0.059 Uiso 1 1 calc R U . . .
C44 C -0.2296(3) -0.3024(2) 0.4162(2) 0.0546(9) Uani 1 1 d . . . . .
C34 C 0.4791(2) 0.1671(2) 0.72458(18) 0.0490(8) Uani 1 1 d . . . . .
C97 C 0.8973(3) 0.2724(2) 0.62509(17) 0.0467(8) Uani 1 1 d . . . . .
H97 H 0.8548 0.2741 0.5791 0.056 Uiso 1 1 calc R U . . .
C26 C 0.7338(19) 0.5313(19) 0.9285(19) 0.039(4) Uani 0.33(2) 1 d . U P A 1
C8 C 0.5921(3) 0.5787(3) 0.7096(3) 0.0743(12) Uani 1 1 d . U . . .
C45 C -0.2932(4) -0.3212(3) 0.3318(2) 0.0787(13) Uani 1 1 d . . . . .
H45A H -0.3453 -0.3834 0.3118 0.118 Uiso 1 1 calc R U . . .
H45B H -0.3259 -0.2782 0.3252 0.118 Uiso 1 1 calc R U . . .
H45C H -0.2480 -0.3138 0.3058 0.118 Uiso 1 1 calc R U . . .
C104 C 1.3667(3) 0.7503(3) 0.9305(2) 0.0722(12) Uani 1 1 d . U . . .
C47 C -0.3027(3) -0.3125(3) 0.4572(3) 0.0818(14) Uani 1 1 d . . . . .
H47A H -0.3542 -0.3749 0.4384 0.123 Uiso 1 1 calc R U . . .
H47B H -0.2635 -0.2987 0.5100 0.123 Uiso 1 1 calc R U . . .
H47C H -0.3362 -0.2702 0.4487 0.123 Uiso 1 1 calc R U . . .
C46 C -0.1767(4) -0.3693(3) 0.4281(3) 0.0800(13) Uani 1 1 d . . . . .
H46A H -0.2282 -0.4317 0.4093 0.120 Uiso 1 1 calc R U . . .
H46B H -0.1320 -0.3627 0.4017 0.120 Uiso 1 1 calc R U . . .
H46C H -0.1365 -0.3559 0.4807 0.120 Uiso 1 1 calc R U . . .
C102 C 1.2479(3) 0.6029(3) 0.8399(2) 0.0596(9) Uani 1 1 d . U . . .
C103 C 1.3421(3) 0.6789(3) 0.8699(2) 0.0708(11) Uani 1 1 d . U . . .
H103 H 1.3897 0.6816 0.8484 0.085 Uiso 1 1 calc R U . . .
C35 C 0.5056(3) 0.1763(4) 0.7998(2) 0.0991(19) Uani 1 1 d . . . . .
H35 H 0.4572 0.1438 0.8166 0.119 Uiso 1 1 calc R U . . .
C27 C 0.6691(15) 0.5720(12) 0.9610(11) 0.057(4) Uani 0.33(2) 1 d . U P A 1
C9 C 0.6040(3) 0.5334(4) 0.6507(3) 0.0802(13) Uani 1 1 d . U . . .
H9 H 0.5779 0.5431 0.6042 0.096 Uiso 1 1 calc R U . . .
C10 C 0.6545(3) 0.4728(3) 0.6586(2) 0.0729(11) Uani 1 1 d . U . . .
C36 C 0.6047(3) 0.2343(4) 0.8499(2) 0.106(2) Uani 1 1 d . . . . .
H36 H 0.6214 0.2409 0.9007 0.127 Uiso 1 1 calc R U . . .
C28 C 0.7019(18) 0.5712(15) 1.0399(10) 0.077(5) Uani 0.33(2) 1 d . U P A 1
H28A H 0.7760 0.5924 1.0628 0.116 Uiso 0.33(2) 1 calc R U P A 1
H28B H 0.6804 0.6114 1.0663 0.116 Uiso 0.33(2) 1 calc R U P A 1
H28C H 0.6706 0.5092 1.0421 0.116 Uiso 0.33(2) 1 calc R U P A 1
C30 C 0.5631(16) 0.5430(15) 0.9195(13) 0.080(5) Uani 0.33(2) 1 d . U P A 1
H30A H 0.5510 0.5465 0.8693 0.120 Uiso 0.33(2) 1 calc R U P A 1
H30B H 0.5277 0.4802 0.9182 0.120 Uiso 0.33(2) 1 calc R U P A 1
H30C H 0.5375 0.5824 0.9424 0.120 Uiso 0.33(2) 1 calc R U P A 1
C29 C 0.7072(16) 0.6786(11) 0.9604(12) 0.081(5) Uani 0.33(2) 1 d . U P A 1
H29A H 0.7811 0.7090 0.9876 0.121 Uiso 0.33(2) 1 calc R U P A 1
H29B H 0.6892 0.6812 0.9095 0.121 Uiso 0.33(2) 1 calc R U P A 1
H29C H 0.6742 0.7092 0.9836 0.121 Uiso 0.33(2) 1 calc R U P A 1
C86 C 1.1919(11) 0.8501(7) 1.1282(5) 0.140(5) Uani 0.600(7) 1 d D U P B 2
H86A H 1.2618 0.8617 1.1340 0.210 Uiso 0.600(7) 1 d R U P B 2
H86B H 1.1745 0.8136 1.1601 0.210 Uiso 0.600(7) 1 d R U P B 2
H86C H 1.1858 0.9080 1.1418 0.210 Uiso 0.600(7) 1 d R U P B 2
C89 C 1.1392(9) 0.8473(6) 0.9909(6) 0.093(3) Uani 0.600(7) 1 d D U P B 2
H89A H 1.0895 0.8078 0.9419 0.140 Uiso 0.600(7) 1 calc R U P B 2
H89B H 1.1306 0.9047 1.0002 0.140 Uiso 0.600(7) 1 calc R U P B 2
H89C H 1.2080 0.8595 0.9937 0.140 Uiso 0.600(7) 1 calc R U P B 2
C91 C 1.0063(7) 0.7833(6) 1.0388(5) 0.092(3) Uani 0.600(7) 1 d D U P B 2
H91A H 0.9599 0.7507 0.9875 0.138 Uiso 0.600(7) 1 calc R U P B 2
H91B H 0.9874 0.7473 1.0706 0.138 Uiso 0.600(7) 1 calc R U P B 2
H91C H 1.0018 0.8420 1.0523 0.138 Uiso 0.600(7) 1 calc R U P B 2
C84 C 1.1182(3) 0.7028(2) 1.02461(17) 0.0434(7) Uani 1 1 d D U . . .
C85 C 1.1227(3) 0.8001(2) 1.0491(2) 0.0667(10) Uani 1 1 d D U . . .
C88 C 1.2387(9) 0.8723(7) 1.0795(10) 0.112(4) Uani 0.400(7) 1 d D U P B 1
H88A H 1.2810 0.8588 1.1213 0.169 Uiso 0.400(7) 1 calc R U P B 1
H88B H 1.2635 0.8682 1.0404 0.169 Uiso 0.400(7) 1 calc R U P B 1
H88C H 1.2420 0.9338 1.0953 0.169 Uiso 0.400(7) 1 calc R U P B 1
C87 C 1.0977(14) 0.8131(9) 1.1172(8) 0.103(4) Uani 0.400(7) 1 d D U P B 1
H87A H 1.1552 0.8186 1.1606 0.154 Uiso 0.400(7) 1 d R U P B 1
H87B H 1.0374 0.7603 1.1096 0.154 Uiso 0.400(7) 1 d R U P B 1
H87C H 1.0841 0.8681 1.1245 0.154 Uiso 0.400(7) 1 d R U P B 1
C90 C 1.0667(15) 0.8291(11) 0.9853(8) 0.125(5) Uani 0.400(7) 1 d D U P B 1
H90A H 1.0887 0.8176 0.9454 0.187 Uiso 0.400(7) 1 calc R U P B 1
H90B H 0.9934 0.7942 0.9676 0.187 Uiso 0.400(7) 1 calc R U P B 1
H90C H 1.0821 0.8940 1.0018 0.187 Uiso 0.400(7) 1 calc R U P B 1
C60 C -0.1047(3) -0.0004(3) 0.27417(19) 0.0536(8) Uani 1 1 d D U . . .
C61 C -0.1564(4) -0.0280(4) 0.1907(2) 0.0898(14) Uani 1 1 d D U . . .
C62 C -0.2143(6) 0.0324(5) 0.1681(3) 0.159(3) Uani 1 1 d D U . . .
H62A H -0.2480 0.0151 0.1144 0.239 Uiso 1 1 calc R U . . .
H62B H -0.2654 0.0244 0.1890 0.239 Uiso 1 1 calc R U . . .
H62C H -0.1664 0.0962 0.1865 0.239 Uiso 1 1 calc R U . . .
C64 C -0.2340(5) -0.1293(4) 0.1638(3) 0.141(2) Uani 1 1 d D U . . .
H64A H -0.2683 -0.1485 0.1101 0.211 Uiso 1 1 calc R U . . .
H64B H -0.1979 -0.1678 0.1794 0.211 Uiso 1 1 calc R U . . .
H64C H -0.2845 -0.1349 0.1850 0.211 Uiso 1 1 calc R U . . .
C63 C -0.0730(6) -0.0170(6) 0.1602(3) 0.168(3) Uani 1 1 d D U . . .
H63A H -0.1045 -0.0345 0.1064 0.252 Uiso 1 1 calc R U . . .
H63B H -0.0242 0.0464 0.1790 0.252 Uiso 1 1 calc R U . . .
H63C H -0.0377 -0.0562 0.1760 0.252 Uiso 1 1 calc R U . . .
C75 C 0.2400(12) -0.3262(8) 0.5715(7) 0.186(6) Uani 0.600(7) 1 d D U P B 2
H75A H 0.3015 -0.3351 0.5736 0.279 Uiso 0.600(7) 1 d R U P B 2
H75B H 0.2040 -0.3223 0.5225 0.279 Uiso 0.600(7) 1 d R U P B 2
H75C H 0.1958 -0.3775 0.5812 0.279 Uiso 0.600(7) 1 d R U P B 2
C78 C 0.3669(8) -0.1602(9) 0.6499(10) 0.212(6) Uani 0.600(7) 1 d D U P B 2
H78A H 0.3747 -0.1064 0.6848 0.318 Uiso 0.600(7) 1 calc R U P B 2
H78B H 0.4196 -0.1815 0.6730 0.318 Uiso 0.600(7) 1 calc R U P B 2
H78C H 0.3734 -0.1446 0.6061 0.318 Uiso 0.600(7) 1 calc R U P B 2
C80 C 0.2419(11) -0.2463(11) 0.7006(5) 0.168(5) Uani 0.600(7) 1 d D U P B 2
H80A H 0.2553 -0.1860 0.7297 0.252 Uiso 0.600(7) 1 calc R U P B 2
H80B H 0.1720 -0.2876 0.6885 0.252 Uiso 0.600(7) 1 calc R U P B 2
H80C H 0.2892 -0.2697 0.7291 0.252 Uiso 0.600(7) 1 calc R U P B 2
C77 C 0.3068(14) -0.2014(14) 0.7115(6) 0.140(6) Uani 0.400(7) 1 d D U P B 1
H77A H 0.3329 -0.2431 0.7334 0.209 Uiso 0.400(7) 1 d R U P B 1
H77B H 0.2555 -0.1945 0.7287 0.209 Uiso 0.400(7) 1 d R U P B 1
H77C H 0.3628 -0.1420 0.7261 0.209 Uiso 0.400(7) 1 d R U P B 1
C74 C 0.2571(5) -0.2390(5) 0.6268(3) 0.144(2) Uani 1 1 d D U . . .
C76 C 0.3353(13) -0.2300(16) 0.5902(10) 0.145(5) Uani 0.400(7) 1 d D U P B 1
H76A H 0.3992 -0.1791 0.6233 0.217 Uiso 0.400(7) 1 d R U P B 1
H76B H 0.3094 -0.2178 0.5430 0.217 Uiso 0.400(7) 1 d R U P B 1
H76C H 0.3471 -0.2859 0.5825 0.217 Uiso 0.400(7) 1 d R U P B 1
C73 C 0.1838(3) -0.1944(3) 0.5878(2) 0.0639(10) Uani 1 1 d D U . . .
C79 C 0.1827(14) -0.3438(8) 0.5983(11) 0.171(6) Uani 0.400(7) 1 d D U P B 1
H79A H 0.1534 -0.3639 0.5444 0.256 Uiso 0.400(7) 1 calc R U P B 1
H79B H 0.2208 -0.3796 0.6173 0.256 Uiso 0.400(7) 1 calc R U P B 1
H79C H 0.1280 -0.3523 0.6156 0.256 Uiso 0.400(7) 1 calc R U P B 1
C106 C 1.4730(5) 0.8333(5) 0.9584(4) 0.123(2) Uani 1 1 d D U . . .
F107 F 1.5070(7) 0.8801(7) 1.0265(4) 0.134(5) Uani 0.559(17) 1 d D U P C 1
F110 F 1.4556(9) 0.8969(7) 0.9211(8) 0.180(6) Uani 0.559(17) 1 d D U P C 1
F112 F 1.5432(8) 0.8116(10) 0.9443(10) 0.184(6) Uani 0.559(17) 1 d D U P C 1
F109 F 1.5333(8) 0.8137(15) 1.0195(8) 0.186(7) Uani 0.441(17) 1 d D U P C 2
F108 F 1.5114(14) 0.8353(12) 0.9076(8) 0.165(7) Uani 0.441(17) 1 d D U P C 2
F111 F 1.4628(14) 0.9096(8) 0.9765(14) 0.198(7) Uani 0.441(17) 1 d D U P C 2
C113 C 1.2268(4) 0.5275(4) 0.7719(3) 0.0895(15) Uani 1 1 d D U . . .
F114 F 1.2916(4) 0.5511(3) 0.7399(3) 0.123(2) Uani 0.899(10) 1 d D U P D 1
F117 F 1.1329(4) 0.5047(4) 0.7196(2) 0.142(2) Uani 0.899(10) 1 d D U P D 1
F119 F 1.2280(6) 0.4518(3) 0.7900(4) 0.146(3) Uani 0.899(10) 1 d D U P D 1
C19 C 0.5373(5) 0.6448(5) 0.6945(3) 0.1089(18) Uani 1 1 d D U . . .
F20 F 0.6099(7) 0.7337(5) 0.7329(7) 0.150(4) Uani 0.542(13) 1 d D U P E 1
F23 F 0.4719(10) 0.6381(11) 0.7265(9) 0.170(6) Uani 0.542(13) 1 d D U P E 1
F25 F 0.5056(12) 0.6495(11) 0.6268(5) 0.170(6) Uani 0.542(13) 1 d D U P E 1
C12 C 0.6615(5) 0.4237(4) 0.5883(3) 0.1040(17) Uani 1 1 d D U . . .
F13 F 0.7271(16) 0.4809(11) 0.5712(11) 0.189(9) Uani 0.409(17) 1 d D U P F 1
F16 F 0.5696(10) 0.3901(12) 0.5305(6) 0.145(6) Uani 0.409(17) 1 d D U P F 1
F18 F 0.6827(15) 0.3517(11) 0.5934(8) 0.153(6) Uani 0.409(17) 1 d D U P F 1
F15 F 0.7585(6) 0.4385(8) 0.5987(4) 0.122(3) Uani 0.591(17) 1 d D U P F 2
F14 F 0.6146(13) 0.3350(6) 0.5736(7) 0.184(6) Uani 0.591(17) 1 d D U P F 2
F17 F 0.6287(13) 0.4512(11) 0.5290(4) 0.166(5) Uani 0.591(17) 1 d D U P F 2
F22 F 0.5596(12) 0.6955(11) 0.6559(10) 0.176(6) Uani 0.458(13) 1 d D U P E 2
F21 F 0.4353(5) 0.5901(6) 0.6495(8) 0.148(5) Uani 0.458(13) 1 d D U P E 2
F24 F 0.5307(14) 0.6898(11) 0.7486(5) 0.169(7) Uani 0.458(13) 1 d D U P E 2
F116 F 1.3175(17) 0.522(3) 0.783(2) 0.111(10) Uani 0.101(10) 1 d D U P D 2
F115 F 1.183(4) 0.4410(13) 0.767(3) 0.096(9) Uani 0.101(10) 1 d D U P D 2
F118 F 1.199(5) 0.558(3) 0.7131(14) 0.127(12) Uani 0.101(10) 1 d D U P D 2
C68 C 0.4143(12) 0.1057(14) 0.4549(10) 0.076(4) Uani 0.207(11) 1 d D U P G 1
H68A H 0.4717 0.1088 0.4418 0.114 Uiso 0.207(11) 1 calc R U P G 1
H68B H 0.4221 0.0852 0.4990 0.114 Uiso 0.207(11) 1 calc R U P G 1
H68C H 0.4125 0.1660 0.4646 0.114 Uiso 0.207(11) 1 calc R U P G 1
C67 C 0.3139(3) 0.0379(3) 0.3906(2) 0.0687(10) Uani 1 1 d D U . . .
C70 C 0.2951(19) 0.0694(17) 0.3195(9) 0.073(4) Uani 0.207(11) 1 d D U P G 1
H70A H 0.2943 0.1301 0.3299 0.110 Uiso 0.207(11) 1 calc R U P G 1
H70B H 0.2297 0.0266 0.2807 0.110 Uiso 0.207(11) 1 calc R U P G 1
H70C H 0.3497 0.0714 0.3031 0.110 Uiso 0.207(11) 1 calc R U P G 1
C65 C 0.2215(2) 0.0198(2) 0.41005(18) 0.0451(7) Uani 1 1 d D U . . .
C69 C 0.3194(19) -0.0561(10) 0.3642(14) 0.073(4) Uani 0.207(11) 1 d D U P G 1
H69A H 0.3722 -0.0472 0.3449 0.110 Uiso 0.207(11) 1 calc R U P G 1
H69B H 0.2537 -0.0983 0.3254 0.110 Uiso 0.207(11) 1 calc R U P G 1
H69C H 0.3359 -0.0812 0.4057 0.110 Uiso 0.207(11) 1 calc R U P G 1
C2 C 0.7226(9) 0.5154(12) 0.9235(10) 0.062(4) Uani 0.67(2) 1 d D U P A 2
C3 C 0.6549(10) 0.5393(13) 0.9579(7) 0.117(4) Uani 0.67(2) 1 d D U P A 2
C4 C 0.6916(14) 0.6447(14) 0.9809(10) 0.206(7) Uani 0.67(2) 1 d D U P A 2
H4A H 0.7470 0.6705 1.0299 0.308 Uiso 0.67(2) 1 calc R U P A 2
H4B H 0.6351 0.6609 0.9815 0.308 Uiso 0.67(2) 1 calc R U P A 2
H4C H 0.7159 0.6689 0.9455 0.308 Uiso 0.67(2) 1 calc R U P A 2
C1 C 0.6715(12) 0.5106(18) 1.0285(8) 0.149(6) Uani 0.67(2) 1 d D U P A 2
H1A H 0.6363 0.4445 1.0160 0.224 Uiso 0.67(2) 1 calc R U P A 2
H1B H 0.6445 0.5404 1.0583 0.224 Uiso 0.67(2) 1 calc R U P A 2
H1C H 0.7444 0.5285 1.0565 0.224 Uiso 0.67(2) 1 calc R U P A 2
C6 C 0.5437(9) 0.4891(17) 0.9031(9) 0.169(6) Uani 0.67(2) 1 d D U P A 2
H6A H 0.5366 0.5010 0.8557 0.253 Uiso 0.67(2) 1 calc R U P A 2
H6B H 0.5006 0.5106 0.9218 0.253 Uiso 0.67(2) 1 calc R U P A 2
H6C H 0.5229 0.4237 0.8967 0.253 Uiso 0.67(2) 1 calc R U P A 2
C69A C 0.2783(8) 0.0132(11) 0.3079(4) 0.160(5) Uani 0.793(11) 1 d D U P G 2
H69D H 0.2293 -0.0502 0.2862 0.240 Uiso 0.793(11) 1 calc R U P G 2
H69E H 0.3367 0.0207 0.2950 0.240 Uiso 0.793(11) 1 calc R U P G 2
H69F H 0.2460 0.0530 0.2890 0.240 Uiso 0.793(11) 1 calc R U P G 2
C70A C 0.3859(6) 0.1405(5) 0.4280(6) 0.123(3) Uani 0.793(11) 1 d D U P G 2
H70D H 0.3507 0.1781 0.4084 0.185 Uiso 0.793(11) 1 calc R U P G 2
H70E H 0.4470 0.1532 0.4179 0.185 Uiso 0.793(11) 1 calc R U P G 2
H70F H 0.4051 0.1544 0.4812 0.185 Uiso 0.793(11) 1 calc R U P G 2
C68A C 0.3702(8) -0.0189(9) 0.4256(8) 0.165(5) Uani 0.793(11) 1 d D U P G 2
H68D H 0.4012 0.0065 0.4791 0.247 Uiso 0.793(11) 1 calc R U P G 2
H68E H 0.4232 -0.0173 0.4076 0.247 Uiso 0.793(11) 1 calc R U P G 2
H68F H 0.3218 -0.0818 0.4121 0.247 Uiso 0.793(11) 1 calc R U P G 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
Cu3 Cu2 2.6497(5) . ?
Cu3 Cu2 2.5373(5) 2_767 ?
Cu3 Cu4 2.7830(5) . ?
Cu3 C5 2.071(3) . ?
Cu3 Cu6 2.9204(6) . ?
Cu3 O92 2.183(2) . ?
Cu3 C83 2.058(3) . ?
Cu3 N54 2.055(2) 2_666 ?
Cu2 Cu3 2.5373(5) 2_767 ?
Cu2 Cu2 2.5826(7) 2_767 ?
Cu2 Cu4 2.4958(5) 2_767 ?
Cu2 Cu1 2.9151(6) . ?
Cu2 C5 2.289(3) 2_767 ?
Cu2 O94 1.9762(19) . ?
Cu2 C83 2.536(3) 2_767 ?
Cu2 C83 2.023(3) . ?
C96 H96 0.9300 . ?
C96 C95 1.382(4) . ?
C96 C97 1.373(4) . ?
Cu48 Cu40 2.6553(5) 2_556 ?
Cu48 Cu58 2.7656(6) . ?
Cu48 Cu41 2.6918(6) . ?
Cu48 C59 2.415(3) . ?
Cu48 C42 2.158(3) 2_556 ?
Cu48 C72 2.194(3) 2_556 ?
Cu48 Cu71 2.5700(6) 2_556 ?
Cu48 O49 2.019(2) . ?
Cu48 C43 2.246(3) 2_556 ?
C100 H100 0.9300 . ?
C100 C99 1.375(4) . ?
C100 C95 1.378(4) . ?
Cu40 Cu48 2.6554(5) 2_556 ?
Cu40 Cu41 2.5612(5) . ?
Cu40 Cu39 2.6930(6) . ?
Cu40 C42 2.515(3) . ?
Cu40 C66 1.976(3) . ?
Cu40 C72 2.005(3) . ?
Cu40 Cu71 2.8747(6) . ?
Cu40 N98 2.096(2) 2_656 ?
C99 H99 0.9300 . ?
C99 N98 1.339(4) . ?
Cu4 Cu2 2.4958(5) 2_767 ?
Cu4 Cu1 2.7640(6) 2_767 ?
Cu4 C5 2.096(3) . ?
Cu4 N31 1.991(2) . ?
Cu4 C83 2.148(3) 2_767 ?
Cu4 C84 2.113(3) 2_767 ?
C55 H55 0.9300 . ?
C55 C56 1.372(4) . ?
C55 N54 1.341(4) . ?
Cu58 Cu41 2.5371(5) . ?
Cu58 Cu39 2.9837(6) . ?
Cu58 C59 2.111(3) . ?
Cu58 C66 2.036(3) . ?
Cu58 O57 1.948(2) . ?
Cu58 C65 2.050(3) . ?
C56 H56 0.9300 . ?
C56 C51 1.379(5) . ?
Cu41 Cu41 2.5748(8) 2_556 ?
Cu41 Cu39 2.7763(5) . ?
Cu41 Cu39 2.8225(6) 2_556 ?
Cu41 C59 1.974(3) . ?
Cu41 C42 1.949(3) . ?
Cu41 C66 2.469(3) . ?
Cu41 Cu71 2.8271(6) 2_556 ?
C53 H53 0.9300 . ?
C53 N54 1.334(4) . ?
C53 C52 1.373(4) . ?
Cu39 Cu41 2.8224(6) 2_556 ?
Cu39 C42 2.091(3) 2_556 ?
Cu39 C66 2.030(3) . ?
Cu39 Cu71 2.7652(7) . ?
Cu39 O38 2.006(2) . ?
Cu39 C43 2.435(3) 2_556 ?
C59 Cu71 2.098(3) 2_556 ?
C59 C60 1.196(4) . ?
Cu1 Cu4 2.7640(6) 2_767 ?
Cu1 O101 1.993(2) . ?
Cu1 O105 1.986(3) . ?
Cu1 C83 2.021(3) . ?
Cu1 C84 2.041(3) . ?
C42 Cu48 2.158(3) 2_556 ?
C42 Cu39 2.091(3) 2_556 ?
C42 C43 1.222(4) . ?
C66 C65 1.226(4) . ?
C72 Cu48 2.194(3) 2_556 ?
C72 Cu71 2.058(3) . ?
C72 C73 1.053(4) . ?
C5 Cu2 2.289(3) 2_767 ?
C5 Cu6 2.035(3) . ?
C5 C26 1.213(16) . ?
C5 C2 1.189(5) . ?
O101 C102 1.259(4) . ?
O105 C104 1.249(5) . ?
O11 Cu6 2.008(3) . ?
O11 C10 1.228(4) . ?
Cu71 Cu48 2.5701(6) 2_556 ?
Cu71 Cu41 2.8271(6) 2_556 ?
Cu71 C59 2.098(3) 2_556 ?
Cu71 O82 1.963(2) . ?
Cu71 C60 2.472(4) 2_556 ?
Cu6 O7 2.026(3) . ?
Cu6 C26 2.03(3) . ?
Cu6 C2 1.988(17) . ?
O94 C93 1.257(3) . ?
O92 C93 1.247(3) . ?
O49 C50 1.244(4) . ?
O57 C50 1.265(4) . ?
O38 C37 1.229(4) . ?
O7 C8 1.240(5) . ?
C93 C95 1.512(4) . ?
C51 C50 1.515(4) . ?
C51 C52 1.379(4) . ?
N31 C32 1.310(4) . ?
N31 C36 1.331(5) . ?
C43 Cu48 2.246(3) 2_556 ?
C43 Cu39 2.435(3) 2_556 ?
C43 C44 1.490(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.394(4) . ?
O82 C37 1.238(5) . ?
C37 C34 1.515(4) . ?
C83 Cu2 2.536(3) 2_767 ?
C83 Cu4 2.148(3) 2_767 ?
C83 C84 1.273(4) . ?
N54 Cu3 2.055(2) 2_666 ?
N98 Cu40 2.096(2) 2_656 ?
N98 C97 1.328(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.359(5) . ?
C52 H52 0.9300 . ?
C44 C45 1.544(5) . ?
C44 C47 1.538(6) . ?
C44 C46 1.517(5) . ?
C34 C35 1.374(5) . ?
C97 H97 0.9300 . ?
C26 C27 1.56(2) . ?
C8 C9 1.364(7) . ?
C8 C19 1.531(7) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C104 C103 1.372(6) . ?
C104 C106 1.553(7) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C102 C103 1.387(5) . ?
C102 C113 1.523(6) . ?
C103 H103 0.9300 . ?
C35 H35 0.9300 . ?
C35 C36 1.376(5) . ?
C27 C28 1.47(2) . ?
C27 C30 1.39(2) . ?
C27 C29 1.61(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.397(6) . ?
C10 C12 1.535(7) . ?
C36 H36 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9599 . ?
C86 H86C 0.9604 . ?
C86 C85 1.472(8) . ?
C89 H89A 0.9600 . ?
C89 H89B 0.9600 . ?
C89 H89C 0.9600 . ?
C89 C85 1.506(8) . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C91 C85 1.603(9) . ?
C84 Cu4 2.113(3) 2_767 ?
C84 C85 1.522(4) . ?
C85 C88 1.580(10) . ?
C85 C87 1.509(9) . ?
C85 C90 1.491(10) . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C87 H87A 0.9596 . ?
C87 H87B 0.9603 . ?
C87 H87C 0.9597 . ?
C90 H90A 0.9600 . ?
C90 H90B 0.9600 . ?
C90 H90C 0.9600 . ?
C60 Cu71 2.472(4) 2_556 ?
C60 C61 1.491(5) . ?
C61 C62 1.509(6) . ?
C61 C64 1.533(7) . ?
C61 C63 1.521(7) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C75 H75A 0.9591 . ?
C75 H75B 0.9605 . ?
C75 H75C 0.9602 . ?
C75 C74 1.519(7) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C78 C74 1.571(7) . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C80 C74 1.560(7) . ?
C77 H77A 0.9593 . ?
C77 H77B 0.9599 . ?
C77 H77C 0.9603 . ?
C77 C74 1.516(10) . ?
C74 C76 1.539(10) . ?
C74 C73 1.547(5) . ?
C74 C79 1.563(11) . ?
C76 H76A 0.9605 . ?
C76 H76B 0.9597 . ?
C76 H76C 0.9593 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C106 F107 1.272(8) . ?
C106 F110 1.380(9) . ?
C106 F112 1.297(9) . ?
C106 F109 1.391(11) . ?
C106 F108 1.307(11) . ?
C106 F111 1.282(12) . ?
C113 F114 1.308(5) . ?
C113 F117 1.327(6) . ?
C113 F119 1.311(6) . ?
C113 F116 1.331(15) . ?
C113 F115 1.291(16) . ?
C113 F118 1.322(15) . ?
C19 F20 1.377(8) . ?
C19 F23 1.308(9) . ?
C19 F25 1.285(8) . ?
C19 F22 1.233(10) . ?
C19 F21 1.371(8) . ?
C19 F24 1.241(10) . ?
C12 F13 1.278(10) . ?
C12 F16 1.333(9) . ?
C12 F18 1.292(10) . ?
C12 F15 1.325(8) . ?
C12 F14 1.293(9) . ?
C12 F17 1.309(8) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C68 C67 1.519(10) . ?
C67 C70 1.531(11) . ?
C67 C65 1.498(5) . ?
C67 C69 1.544(10) . ?
C67 C69A 1.482(8) . ?
C67 C70A 1.531(8) . ?
C67 C68A 1.514(7) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C2 C3 1.495(9) . ?
C3 C4 1.526(11) . ?
C3 C1 1.499(10) . ?
C3 C6 1.503(10) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C69A H69D 0.9600 . ?
C69A H69E 0.9600 . ?
C69A H69F 0.9600 . ?
C70A H70D 0.9600 . ?
C70A H70E 0.9600 . ?
C70A H70F 0.9600 . ?
C68A H68D 0.9600 . ?
C68A H68E 0.9600 . ?
C68A H68F 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
Cu2 Cu3 Cu2 59.675(16) 2_767 . ?
Cu2 Cu3 Cu4 76.463(15) . . ?
Cu2 Cu3 Cu4 55.722(13) 2_767 . ?
Cu2 Cu3 Cu6 150.675(19) . . ?
Cu2 Cu3 Cu6 102.653(17) 2_767 . ?
Cu4 Cu3 Cu6 74.213(15) . . ?
C5 Cu3 Cu2 58.54(8) . 2_767 ?
C5 Cu3 Cu2 112.92(8) . . ?
C5 Cu3 Cu4 48.49(9) . . ?
C5 Cu3 Cu6 44.17(8) . . ?
C5 Cu3 O92 101.67(11) . . ?
O92 Cu3 Cu2 74.90(5) . . ?
O92 Cu3 Cu2 107.94(6) . 2_767 ?
O92 Cu3 Cu4 61.67(7) . . ?
O92 Cu3 Cu6 90.87(5) . . ?
C83 Cu3 Cu2 66.03(8) . 2_767 ?
C83 Cu3 Cu2 48.94(8) . . ?
C83 Cu3 Cu4 114.78(8) . . ?
C83 Cu3 C5 118.62(12) . . ?
C83 Cu3 Cu6 149.67(8) . . ?
C83 Cu3 O92 119.17(10) . . ?
N54 Cu3 Cu2 155.83(7) 2_666 2_767 ?
N54 Cu3 Cu2 133.69(7) 2_666 . ?
N54 Cu3 Cu4 138.98(7) 2_666 . ?
N54 Cu3 C5 113.39(11) 2_666 . ?
N54 Cu3 Cu6 72.23(7) 2_666 . ?
N54 Cu3 O92 95.88(9) 2_666 . ?
N54 Cu3 C83 106.10(11) 2_666 . ?
Cu3 Cu2 Cu3 120.324(16) 2_767 . ?
Cu3 Cu2 Cu2 62.325(16) 2_767 2_767 ?
Cu3 Cu2 Cu1 74.549(16) . . ?
Cu3 Cu2 Cu1 127.980(18) 2_767 . ?
Cu2 Cu2 Cu3 57.999(15) 2_767 . ?
Cu2 Cu2 Cu1 109.35(2) 2_767 . ?
Cu4 Cu2 Cu3 67.129(15) 2_767 2_767 ?
Cu4 Cu2 Cu3 104.613(18) 2_767 . ?
Cu4 Cu2 Cu2 82.936(19) 2_767 2_767 ?
Cu4 Cu2 Cu1 60.852(16) 2_767 . ?
Cu4 Cu2 C83 109.00(6) 2_767 2_767 ?
C5 Cu2 Cu3 50.49(8) 2_767 2_767 ?
C5 Cu2 Cu3 155.77(8) 2_767 . ?
C5 Cu2 Cu2 108.09(8) 2_767 2_767 ?
C5 Cu2 Cu4 51.74(8) 2_767 2_767 ?
C5 Cu2 Cu1 94.37(8) 2_767 . ?
C5 Cu2 C83 94.61(10) 2_767 2_767 ?
O94 Cu2 Cu3 125.06(6) . 2_767 ?
O94 Cu2 Cu3 93.04(6) . . ?
O94 Cu2 Cu2 128.22(6) . 2_767 ?
O94 Cu2 Cu4 148.78(6) . 2_767 ?
O94 Cu2 Cu1 100.90(7) . . ?
O94 Cu2 C5 110.40(10) . 2_767 ?
O94 Cu2 C83 96.83(9) . 2_767 ?
O94 Cu2 C83 129.84(10) . . ?
C83 Cu2 Cu3 50.10(8) . . ?
C83 Cu2 Cu3 88.40(6) 2_767 . ?
C83 Cu2 Cu3 47.87(6) 2_767 2_767 ?
C83 Cu2 Cu3 104.36(8) . 2_767 ?
C83 Cu2 Cu2 65.51(9) . 2_767 ?
C83 Cu2 Cu2 46.55(7) 2_767 2_767 ?
C83 Cu2 Cu4 55.58(8) . 2_767 ?
C83 Cu2 Cu1 155.89(7) 2_767 . ?
C83 Cu2 Cu1 43.83(9) . . ?
C83 Cu2 C5 107.19(11) . 2_767 ?
C83 Cu2 C83 112.06(9) . 2_767 ?
C95 C96 H96 120.4 . . ?
C97 C96 H96 120.4 . . ?
C97 C96 C95 119.2(3) . . ?
Cu40 Cu48 Cu58 133.620(18) 2_556 . ?
Cu40 Cu48 Cu41 78.915(15) 2_556 . ?
Cu41 Cu48 Cu58 55.386(14) . . ?
C59 Cu48 Cu40 106.09(8) . 2_556 ?
C59 Cu48 Cu58 47.49(7) . . ?
C59 Cu48 Cu41 45.08(7) . . ?
C59 Cu48 Cu71 49.66(8) . 2_556 ?
C42 Cu48 Cu40 61.98(8) 2_556 2_556 ?
C42 Cu48 Cu58 88.58(8) 2_556 . ?
C42 Cu48 Cu41 64.10(8) 2_556 . ?
C42 Cu48 C59 108.53(11) 2_556 . ?
C42 Cu48 C72 108.98(12) 2_556 2_556 ?
C42 Cu48 Cu71 112.04(8) 2_556 2_556 ?
C42 Cu48 C43 32.15(11) 2_556 2_556 ?
C72 Cu48 Cu40 47.68(9) 2_556 2_556 ?
C72 Cu48 Cu58 146.56(8) 2_556 . ?
C72 Cu48 Cu41 106.18(9) 2_556 . ?
C72 Cu48 C59 99.22(11) 2_556 . ?
C72 Cu48 Cu71 50.44(8) 2_556 2_556 ?
C72 Cu48 C43 120.20(11) 2_556 2_556 ?
Cu71 Cu48 Cu40 66.731(17) 2_556 2_556 ?
Cu71 Cu48 Cu58 96.949(19) 2_556 . ?
Cu71 Cu48 Cu41 64.950(16) 2_556 . ?
O49 Cu48 Cu40 146.53(7) . 2_556 ?
O49 Cu48 Cu58 79.27(7) . . ?
O49 Cu48 Cu41 131.37(7) . . ?
O49 Cu48 C59 92.52(10) . . ?
O49 Cu48 C42 137.89(11) . 2_556 ?
O49 Cu48 C72 102.78(11) . 2_556 ?
O49 Cu48 Cu71 109.40(7) . 2_556 ?
O49 Cu48 C43 107.01(11) . 2_556 ?
C43 Cu48 Cu40 82.71(8) 2_556 2_556 ?
C43 Cu48 Cu58 89.95(8) 2_556 . ?
C43 Cu48 Cu41 90.96(8) 2_556 . ?
C43 Cu48 C59 129.20(11) 2_556 . ?
C43 Cu48 Cu71 143.59(9) 2_556 2_556 ?
C99 C100 H100 120.3 . . ?
C99 C100 C95 119.4(3) . . ?
C95 C100 H100 120.3 . . ?
Cu48 Cu40 Cu39 99.345(17) 2_556 . ?
Cu48 Cu40 Cu71 55.215(14) 2_556 . ?
Cu41 Cu40 Cu48 86.074(16) . 2_556 ?
Cu41 Cu40 Cu39 63.738(15) . . ?
Cu41 Cu40 Cu71 99.725(17) . . ?
Cu39 Cu40 Cu71 59.451(15) . . ?
C42 Cu40 Cu48 49.25(6) . 2_556 ?
C42 Cu40 Cu41 45.14(7) . . ?
C42 Cu40 Cu39 97.30(7) . . ?
C42 Cu40 Cu71 93.31(6) . . ?
C66 Cu40 Cu48 142.96(9) . 2_556 ?
C66 Cu40 Cu41 64.43(9) . . ?
C66 Cu40 Cu39 48.61(9) . . ?
C66 Cu40 C42 109.17(11) . . ?
C66 Cu40 C72 138.84(13) . . ?
C66 Cu40 Cu71 106.01(9) . . ?
C66 Cu40 N98 94.30(12) . 2_656 ?
C72 Cu40 Cu48 54.01(9) . 2_556 ?
C72 Cu40 Cu41 136.53(9) . . ?
C72 Cu40 Cu39 102.76(9) . . ?
C72 Cu40 C42 102.64(11) . . ?
C72 Cu40 Cu71 45.72(9) . . ?
C72 Cu40 N98 107.68(11) . 2_656 ?
N98 Cu40 Cu48 115.53(8) 2_656 2_556 ?
N98 Cu40 Cu41 104.72(7) 2_656 . ?
N98 Cu40 Cu39 142.90(8) 2_656 . ?
N98 Cu40 C42 96.26(10) 2_656 . ?
N98 Cu40 Cu71 153.27(7) 2_656 . ?
C100 C99 H99 118.5 . . ?
N98 C99 C100 123.1(3) . . ?
N98 C99 H99 118.5 . . ?
Cu2 Cu4 Cu3 57.146(14) 2_767 . ?
Cu2 Cu4 Cu1 67.092(16) 2_767 2_767 ?
Cu1 Cu4 Cu3 124.237(17) 2_767 . ?
C5 Cu4 Cu3 47.70(9) . . ?
C5 Cu4 Cu2 59.04(8) . 2_767 ?
C5 Cu4 Cu1 103.59(9) . 2_767 ?
C5 Cu4 C83 109.88(11) . 2_767 ?
C5 Cu4 C84 142.65(11) . 2_767 ?
N31 Cu4 Cu3 122.58(9) . . ?
N31 Cu4 Cu2 157.05(9) . 2_767 ?
N31 Cu4 Cu1 108.51(9) . 2_767 ?
N31 Cu4 C5 102.55(12) . . ?
N31 Cu4 C83 142.63(12) . 2_767 ?
N31 Cu4 C84 108.61(12) . 2_767 ?
C83 Cu4 Cu3 93.44(8) 2_767 . ?
C83 Cu4 Cu2 50.98(8) 2_767 2_767 ?
C83 Cu4 Cu1 46.52(8) 2_767 2_767 ?
C84 Cu4 Cu3 122.84(9) 2_767 . ?
C84 Cu4 Cu2 85.23(8) 2_767 2_767 ?
C84 Cu4 Cu1 47.18(9) 2_767 2_767 ?
C84 Cu4 C83 34.76(11) 2_767 2_767 ?
C56 C55 H55 118.4 . . ?
N54 C55 H55 118.4 . . ?
N54 C55 C56 123.3(3) . . ?
Cu48 Cu58 Cu39 75.233(15) . . ?
Cu41 Cu58 Cu48 60.831(15) . . ?
Cu41 Cu58 Cu39 59.732(14) . . ?
C59 Cu58 Cu48 57.52(9) . . ?
C59 Cu58 Cu41 49.23(8) . . ?
C59 Cu58 Cu39 106.58(9) . . ?
C66 Cu58 Cu48 111.75(9) . . ?
C66 Cu58 Cu41 64.25(9) . . ?
C66 Cu58 Cu39 42.71(9) . . ?
C66 Cu58 C59 108.43(12) . . ?
C66 Cu58 C65 34.93(13) . . ?
O57 Cu58 Cu48 85.91(7) . . ?
O57 Cu58 Cu41 142.95(7) . . ?
O57 Cu58 Cu39 130.44(8) . . ?
O57 Cu58 C59 100.41(11) . . ?
O57 Cu58 C66 151.02(12) . . ?
O57 Cu58 C65 117.23(12) . . ?
C65 Cu58 Cu48 137.57(9) . . ?
C65 Cu58 Cu41 99.11(10) . . ?
C65 Cu58 Cu39 62.63(9) . . ?
C65 Cu58 C59 138.26(13) . . ?
C55 C56 H56 120.4 . . ?
C55 C56 C51 119.2(3) . . ?
C51 C56 H56 120.4 . . ?
Cu48 Cu41 Cu39 95.335(17) . 2_556 ?
Cu48 Cu41 Cu39 79.946(16) . . ?
Cu48 Cu41 Cu71 55.443(14) . 2_556 ?
Cu40 Cu41 Cu48 139.90(2) . . ?
Cu40 Cu41 Cu41 82.848(19) . 2_556 ?
Cu40 Cu41 Cu39 60.441(15) . . ?
Cu40 Cu41 Cu39 111.822(18) . 2_556 ?
Cu40 Cu41 Cu71 164.65(2) . 2_556 ?
Cu58 Cu41 Cu48 63.783(15) . . ?
Cu58 Cu41 Cu40 93.675(18) . . ?
Cu58 Cu41 Cu41 126.00(3) . 2_556 ?
Cu58 Cu41 Cu39 154.463(19) . 2_556 ?
Cu58 Cu41 Cu39 68.153(16) . . ?
Cu58 Cu41 Cu71 96.180(17) . 2_556 ?
Cu41 Cu41 Cu48 85.05(2) 2_556 . ?
Cu41 Cu41 Cu39 61.713(17) 2_556 2_556 ?
Cu41 Cu41 Cu39 63.533(18) 2_556 . ?
Cu41 Cu41 Cu71 100.64(2) 2_556 2_556 ?
Cu39 Cu41 Cu39 125.246(16) . 2_556 ?
Cu39 Cu41 Cu71 58.609(16) 2_556 2_556 ?
Cu39 Cu41 Cu71 134.491(19) . 2_556 ?
C59 Cu41 Cu48 60.03(10) . . ?
C59 Cu41 Cu40 133.71(10) . . ?
C59 Cu41 Cu58 54.07(9) . . ?
C59 Cu41 Cu41 141.73(10) . 2_556 ?
C59 Cu41 Cu39 119.19(10) . . ?
C59 Cu41 Cu39 103.67(9) . 2_556 ?
C59 Cu41 C66 97.82(12) . . ?
C59 Cu41 Cu71 47.87(9) . 2_556 ?
C42 Cu41 Cu48 141.58(9) . . ?
C42 Cu41 Cu40 66.17(8) . . ?
C42 Cu41 Cu58 154.62(9) . . ?
C42 Cu41 Cu41 68.97(8) . 2_556 ?
C42 Cu41 Cu39 110.51(8) . . ?
C42 Cu41 Cu39 47.78(8) . 2_556 ?
C42 Cu41 C59 129.60(13) . . ?
C42 Cu41 C66 111.97(11) . . ?
C42 Cu41 Cu71 100.90(8) . 2_556 ?
C66 Cu41 Cu48 101.40(7) . . ?
C66 Cu41 Cu40 46.21(7) . . ?
C66 Cu41 Cu58 47.98(7) . . ?
C66 Cu41 Cu41 104.50(7) . 2_556 ?
C66 Cu41 Cu39 45.06(7) . . ?
C66 Cu41 Cu39 157.41(7) . 2_556 ?
C66 Cu41 Cu71 143.97(7) . 2_556 ?
N54 C53 H53 118.4 . . ?
N54 C53 C52 123.2(3) . . ?
C52 C53 H53 118.4 . . ?
Cu40 Cu39 Cu58 81.682(14) . . ?
Cu40 Cu39 Cu41 55.822(13) . . ?
Cu40 Cu39 Cu41 76.028(16) . 2_556 ?
Cu40 Cu39 Cu71 63.547(16) . . ?
Cu41 Cu39 Cu58 52.115(13) . . ?
Cu41 Cu39 Cu58 103.312(15) 2_556 . ?
Cu41 Cu39 Cu41 54.753(16) . 2_556 ?
C42 Cu39 Cu40 111.64(8) 2_556 . ?
C42 Cu39 Cu58 84.18(8) 2_556 . ?
C42 Cu39 Cu41 63.10(8) 2_556 . ?
C42 Cu39 Cu41 43.65(8) 2_556 2_556 ?
C42 Cu39 Cu71 99.23(8) 2_556 . ?
C42 Cu39 C43 30.13(11) 2_556 2_556 ?
C66 Cu39 Cu40 46.91(9) . . ?
C66 Cu39 Cu58 42.88(8) . . ?
C66 Cu39 Cu41 59.43(9) . . ?
C66 Cu39 Cu41 109.49(9) . 2_556 ?
C66 Cu39 C42 118.22(11) . 2_556 ?
C66 Cu39 Cu71 108.36(9) . . ?
C66 Cu39 C43 124.13(11) . 2_556 ?
Cu71 Cu39 Cu58 143.912(19) . . ?
Cu71 Cu39 Cu41 97.322(18) . . ?
Cu71 Cu39 Cu41 60.780(15) . 2_556 ?
O38 Cu39 Cu40 117.76(8) . . ?
O38 Cu39 Cu58 126.16(8) . . ?
O38 Cu39 Cu41 172.74(8) . . ?
O38 Cu39 Cu41 129.28(8) . 2_556 ?
O38 Cu39 C42 124.15(11) . 2_556 ?
O38 Cu39 C66 114.07(12) . . ?
O38 Cu39 Cu71 81.46(8) . . ?
O38 Cu39 C43 101.76(11) . 2_556 ?
C43 Cu39 Cu40 139.64(7) 2_556 . ?
C43 Cu39 Cu58 81.49(7) 2_556 . ?
C43 Cu39 Cu41 85.14(7) 2_556 . ?
C43 Cu39 Cu41 72.61(8) 2_556 2_556 ?
C43 Cu39 Cu71 118.55(8) 2_556 . ?
Cu58 C59 Cu48 74.99(10) . . ?
Cu41 C59 Cu48 74.89(10) . . ?
Cu41 C59 Cu58 76.71(10) . . ?
Cu41 C59 Cu71 87.87(13) . 2_556 ?
Cu71 C59 Cu48 69.01(10) 2_556 . ?
Cu71 C59 Cu58 143.44(17) 2_556 . ?
C60 C59 Cu48 136.0(3) . . ?
C60 C59 Cu58 117.8(3) . . ?
C60 C59 Cu41 146.8(3) . . ?
C60 C59 Cu71 93.2(3) . 2_556 ?
Cu4 Cu1 Cu2 52.057(13) 2_767 . ?
O101 Cu1 Cu2 86.75(8) . . ?
O101 Cu1 Cu4 131.04(8) . 2_767 ?
O101 Cu1 C83 118.94(11) . . ?
O101 Cu1 C84 153.58(12) . . ?
O105 Cu1 Cu2 148.71(10) . . ?
O105 Cu1 Cu4 110.71(9) . 2_767 ?
O105 Cu1 O101 90.82(11) . . ?
O105 Cu1 C83 150.24(12) . . ?
O105 Cu1 C84 114.22(13) . . ?
C83 Cu1 Cu2 43.91(8) . . ?
C83 Cu1 Cu4 50.48(8) . 2_767 ?
C83 Cu1 C84 36.54(12) . . ?
C84 Cu1 Cu2 76.16(9) . . ?
C84 Cu1 Cu4 49.42(9) . 2_767 ?
Cu48 C42 Cu40 68.77(8) 2_556 . ?
Cu41 C42 Cu48 120.16(14) . 2_556 ?
Cu41 C42 Cu40 68.69(9) . . ?
Cu41 C42 Cu39 88.57(11) . 2_556 ?
Cu39 C42 Cu48 111.56(13) 2_556 2_556 ?
Cu39 C42 Cu40 151.06(14) 2_556 . ?
C43 C42 Cu48 77.9(2) . 2_556 ?
C43 C42 Cu40 116.7(2) . . ?
C43 C42 Cu41 160.7(3) . . ?
C43 C42 Cu39 90.7(2) . 2_556 ?
Cu40 C66 Cu58 135.91(17) . . ?
Cu40 C66 Cu41 69.36(10) . . ?
Cu40 C66 Cu39 84.48(12) . . ?
Cu58 C66 Cu41 67.76(9) . . ?
Cu39 C66 Cu58 94.42(12) . . ?
Cu39 C66 Cu41 75.52(10) . . ?
C65 C66 Cu40 147.2(3) . . ?
C65 C66 Cu58 73.2(2) . . ?
C65 C66 Cu41 140.7(3) . . ?
C65 C66 Cu39 111.9(3) . . ?
Cu40 C72 Cu48 78.31(12) . 2_556 ?
Cu40 C72 Cu71 90.06(14) . . ?
Cu71 C72 Cu48 74.30(10) . 2_556 ?
C73 C72 Cu48 137.2(3) . 2_556 ?
C73 C72 Cu40 143.4(3) . . ?
C73 C72 Cu71 106.3(3) . . ?
Cu3 C5 Cu2 70.98(9) . 2_767 ?
Cu3 C5 Cu4 83.81(12) . . ?
Cu4 C5 Cu2 69.21(9) . 2_767 ?
Cu6 C5 Cu3 90.68(12) . . ?
Cu6 C5 Cu2 161.42(17) . 2_767 ?
Cu6 C5 Cu4 112.88(14) . . ?
C26 C5 Cu3 134.9(16) . . ?
C26 C5 Cu2 118.6(16) . 2_767 ?
C26 C5 Cu4 141.3(15) . . ?
C26 C5 Cu6 72.2(17) . . ?
C2 C5 Cu3 144.6(9) . . ?
C2 C5 Cu2 123.0(9) . 2_767 ?
C2 C5 Cu4 130.8(9) . . ?
C2 C5 Cu6 70.6(9) . . ?
C102 O101 Cu1 124.7(2) . . ?
C104 O105 Cu1 124.6(3) . . ?
C10 O11 Cu6 125.6(3) . . ?
Cu48 Cu71 Cu40 58.055(14) 2_556 . ?
Cu48 Cu71 Cu41 59.606(15) 2_556 2_556 ?
Cu48 Cu71 Cu39 99.612(18) 2_556 . ?
Cu41 Cu71 Cu40 73.159(15) 2_556 . ?
Cu39 Cu71 Cu40 57.002(14) . . ?
Cu39 Cu71 Cu41 60.609(15) . 2_556 ?
C59 Cu71 Cu48 61.33(9) 2_556 2_556 ?
C59 Cu71 Cu40 108.22(9) 2_556 . ?
C59 Cu71 Cu41 44.25(8) 2_556 2_556 ?
C59 Cu71 Cu39 102.18(9) 2_556 . ?
C59 Cu71 C60 28.88(11) 2_556 2_556 ?
C72 Cu71 Cu48 55.27(9) . 2_556 ?
C72 Cu71 Cu40 44.22(9) . . ?
C72 Cu71 Cu41 105.57(9) . 2_556 ?
C72 Cu71 Cu39 98.97(10) . . ?
C72 Cu71 C59 115.42(13) . 2_556 ?
C72 Cu71 C60 129.58(13) . 2_556 ?
O82 Cu71 Cu48 178.89(10) . 2_556 ?
O82 Cu71 Cu40 122.59(10) . . ?
O82 Cu71 Cu41 121.31(11) . 2_556 ?
O82 Cu71 Cu39 81.47(9) . . ?
O82 Cu71 C59 118.75(14) . 2_556 ?
O82 Cu71 C72 124.39(14) . . ?
O82 Cu71 C60 95.59(13) . 2_556 ?
C60 Cu71 Cu48 84.14(8) 2_556 2_556 ?
C60 Cu71 Cu40 136.90(8) 2_556 . ?
C60 Cu71 Cu41 69.81(8) 2_556 2_556 ?
C60 Cu71 Cu39 117.96(8) 2_556 . ?
C5 Cu6 Cu3 45.15(9) . . ?
O11 Cu6 Cu3 96.52(8) . . ?
O11 Cu6 C5 129.89(12) . . ?
O11 Cu6 O7 89.70(12) . . ?
O11 Cu6 C26 163.5(6) . . ?
O7 Cu6 Cu3 138.42(10) . . ?
O7 Cu6 C5 139.86(13) . . ?
O7 Cu6 C26 106.5(5) . . ?
C26 Cu6 Cu3 73.7(6) . . ?
C26 Cu6 C5 34.8(5) . . ?
C2 Cu6 Cu3 76.2(3) . . ?
C2 Cu6 C5 34.4(2) . . ?
C2 Cu6 O11 159.1(4) . . ?
C2 Cu6 O7 108.8(3) . . ?
C93 O94 Cu2 115.68(17) . . ?
C93 O92 Cu3 124.78(18) . . ?
C50 O49 Cu48 125.3(2) . . ?
C50 O57 Cu58 120.1(2) . . ?
C37 O38 Cu39 122.2(2) . . ?
C8 O7 Cu6 124.4(3) . . ?
O94 C93 C95 117.1(2) . . ?
O92 C93 O94 126.2(3) . . ?
O92 C93 C95 116.7(2) . . ?
C56 C51 C50 120.8(3) . . ?
C52 C51 C56 118.0(3) . . ?
C52 C51 C50 121.1(3) . . ?
C96 C95 C93 120.1(2) . . ?
C100 C95 C96 117.7(3) . . ?
C100 C95 C93 122.2(2) . . ?
C32 N31 Cu4 125.6(2) . . ?
C32 N31 C36 117.2(3) . . ?
C36 N31 Cu4 117.0(2) . . ?
O49 C50 O57 127.7(3) . . ?
O49 C50 C51 117.2(3) . . ?
O57 C50 C51 115.0(3) . . ?
Cu48 C43 Cu39 97.19(11) 2_556 2_556 ?
C42 C43 Cu48 69.95(19) . 2_556 ?
C42 C43 Cu39 59.15(19) . 2_556 ?
C42 C43 C44 166.5(3) . . ?
C44 C43 Cu48 120.7(2) . 2_556 ?
C44 C43 Cu39 123.2(2) . 2_556 ?
N31 C32 H32 118.5 . . ?
N31 C32 C33 122.9(3) . . ?
C33 C32 H32 118.5 . . ?
C37 O82 Cu71 124.6(2) . . ?
O38 C37 O82 127.4(3) . . ?
O38 C37 C34 117.1(3) . . ?
O82 C37 C34 115.6(3) . . ?
Cu3 C83 Cu2 66.10(8) . 2_767 ?
Cu3 C83 Cu4 151.02(15) . 2_767 ?
Cu2 C83 Cu3 80.96(10) . . ?
Cu2 C83 Cu2 67.93(9) . 2_767 ?
Cu2 C83 Cu4 73.43(9) . 2_767 ?
Cu4 C83 Cu2 91.41(10) 2_767 2_767 ?
Cu1 C83 Cu3 111.77(13) . . ?
Cu1 C83 Cu2 160.19(15) . 2_767 ?
Cu1 C83 Cu2 92.26(12) . . ?
Cu1 C83 Cu4 83.00(10) . 2_767 ?
C84 C83 Cu3 136.1(2) . . ?
C84 C83 Cu2 123.5(2) . 2_767 ?
C84 C83 Cu2 142.8(2) . . ?
C84 C83 Cu4 71.12(18) . 2_767 ?
C84 C83 Cu1 72.6(2) . . ?
C55 N54 Cu3 122.4(2) . 2_666 ?
C53 N54 Cu3 120.6(2) . 2_666 ?
C53 N54 C55 117.0(3) . . ?
C99 N98 Cu40 121.5(2) . 2_656 ?
C97 N98 Cu40 119.6(2) . 2_656 ?
C97 N98 C99 117.0(3) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.5(3) . . ?
C34 C33 H33 120.2 . . ?
C53 C52 C51 119.3(3) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C43 C44 C45 108.1(3) . . ?
C43 C44 C47 109.5(3) . . ?
C43 C44 C46 109.5(3) . . ?
C47 C44 C45 108.8(4) . . ?
C46 C44 C45 110.6(3) . . ?
C46 C44 C47 110.4(4) . . ?
C33 C34 C37 122.7(3) . . ?
C33 C34 C35 117.9(3) . . ?
C35 C34 C37 119.4(3) . . ?
C96 C97 H97 118.2 . . ?
N98 C97 C96 123.6(3) . . ?
N98 C97 H97 118.2 . . ?
C5 C26 Cu6 73.1(15) . . ?
C5 C26 C27 165(3) . . ?
C27 C26 Cu6 121.7(17) . . ?
O7 C8 C9 129.7(4) . . ?
O7 C8 C19 113.3(5) . . ?
C9 C8 C19 117.0(4) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O105 C104 C103 129.6(4) . . ?
O105 C104 C106 113.0(4) . . ?
C103 C104 C106 117.4(4) . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O101 C102 C103 128.3(4) . . ?
O101 C102 C113 113.7(3) . . ?
C103 C102 C113 117.9(4) . . ?
C104 C103 C102 121.6(4) . . ?
C104 C103 H103 119.2 . . ?
C102 C103 H103 119.2 . . ?
C34 C35 H35 120.5 . . ?
C34 C35 C36 119.0(4) . . ?
C36 C35 H35 120.5 . . ?
C26 C27 C29 105.3(16) . . ?
C28 C27 C26 106.4(19) . . ?
C28 C27 C29 107.7(14) . . ?
C30 C27 C26 119.8(16) . . ?
C30 C27 C28 116.8(19) . . ?
C30 C27 C29 99.4(16) . . ?
C8 C9 H9 119.2 . . ?
C8 C9 C10 121.7(4) . . ?
C10 C9 H9 119.2 . . ?
O11 C10 C9 128.8(4) . . ?
O11 C10 C12 113.8(4) . . ?
C9 C10 C12 117.4(4) . . ?
N31 C36 C35 123.4(4) . . ?
N31 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C86 H86A 108.2 . . ?
C85 C86 H86B 110.4 . . ?
C85 C86 H86C 109.8 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C85 C89 H89A 109.5 . . ?
C85 C89 H89B 109.5 . . ?
C85 C89 H89C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C85 C91 H91A 109.5 . . ?
C85 C91 H91B 109.5 . . ?
C85 C91 H91C 109.5 . . ?
Cu1 C84 Cu4 83.40(12) . 2_767 ?
C83 C84 Cu4 74.12(19) . 2_767 ?
C83 C84 Cu1 70.9(2) . . ?
C83 C84 C85 149.4(3) . . ?
C85 C84 Cu4 129.4(2) . 2_767 ?
C85 C84 Cu1 124.9(3) . . ?
C86 C85 C89 117.6(7) . . ?
C86 C85 C91 108.2(7) . . ?
C86 C85 C84 113.6(5) . . ?
C89 C85 C91 104.7(5) . . ?
C89 C85 C84 107.5(5) . . ?
C84 C85 C91 103.9(4) . . ?
C84 C85 C88 109.1(6) . . ?
C87 C85 C84 110.9(5) . . ?
C87 C85 C88 102.6(8) . . ?
C90 C85 C84 112.8(7) . . ?
C90 C85 C88 103.7(9) . . ?
C90 C85 C87 116.8(10) . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C85 C87 H87A 109.6 . . ?
C85 C87 H87B 109.0 . . ?
C85 C87 H87C 109.8 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.4 . . ?
C85 C90 H90A 109.5 . . ?
C85 C90 H90B 109.5 . . ?
C85 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C59 C60 Cu71 58.0(2) . 2_556 ?
C59 C60 C61 173.3(4) . . ?
C61 C60 Cu71 128.7(3) . 2_556 ?
C60 C61 C62 108.8(4) . . ?
C60 C61 C64 108.1(4) . . ?
C60 C61 C63 107.9(4) . . ?
C62 C61 C64 109.1(5) . . ?
C62 C61 C63 111.9(6) . . ?
C63 C61 C64 110.9(5) . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C74 C75 H75A 115.7 . . ?
C74 C75 H75B 106.0 . . ?
C74 C75 H75C 106.6 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C74 C78 H78A 109.5 . . ?
C74 C78 H78B 109.5 . . ?
C74 C78 H78C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C74 C80 H80A 109.5 . . ?
C74 C80 H80B 109.5 . . ?
C74 C80 H80C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C74 C77 H77A 110.3 . . ?
C74 C77 H77B 108.6 . . ?
C74 C77 H77C 109.4 . . ?
C75 C74 C78 112.0(6) . . ?
C75 C74 C80 119.0(8) . . ?
C75 C74 C73 109.8(5) . . ?
C80 C74 C78 106.9(6) . . ?
C77 C74 C76 114.0(9) . . ?
C77 C74 C73 114.0(7) . . ?
C77 C74 C79 113.0(10) . . ?
C76 C74 C73 107.0(7) . . ?
C76 C74 C79 106.1(11) . . ?
C73 C74 C78 102.0(7) . . ?
C73 C74 C80 105.7(5) . . ?
C73 C74 C79 101.7(8) . . ?
C74 C76 H76A 108.0 . . ?
C74 C76 H76B 109.8 . . ?
C74 C76 H76C 110.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C72 C73 C74 178.4(5) . . ?
C74 C79 H79A 109.5 . . ?
C74 C79 H79B 109.5 . . ?
C74 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
F107 C106 C104 114.2(6) . . ?
F107 C106 F110 101.6(8) . . ?
F107 C106 F112 111.6(9) . . ?
F110 C106 C104 106.5(7) . . ?
F112 C106 C104 114.0(8) . . ?
F112 C106 F110 107.9(9) . . ?
F109 C106 C104 101.9(8) . . ?
F108 C106 C104 111.8(8) . . ?
F108 C106 F109 110.6(12) . . ?
F111 C106 C104 109.8(9) . . ?
F111 C106 F109 113.2(12) . . ?
F111 C106 F108 109.5(12) . . ?
F114 C113 C102 114.3(4) . . ?
F114 C113 F117 106.4(5) . . ?
F114 C113 F119 108.2(5) . . ?
F117 C113 C102 110.2(4) . . ?
F119 C113 C102 110.9(5) . . ?
F119 C113 F117 106.5(5) . . ?
F116 C113 C102 105.3(16) . . ?
F115 C113 C102 121(2) . . ?
F115 C113 F116 92(3) . . ?
F115 C113 F118 121(3) . . ?
F118 C113 C102 106.5(17) . . ?
F118 C113 F116 109(3) . . ?
F20 C19 C8 107.6(5) . . ?
F23 C19 C8 112.3(7) . . ?
F23 C19 F20 101.3(8) . . ?
F25 C19 C8 115.7(8) . . ?
F25 C19 F20 101.6(8) . . ?
F25 C19 F23 116.2(8) . . ?
F22 C19 C8 118.1(9) . . ?
F22 C19 F21 100.9(7) . . ?
F22 C19 F24 109.4(8) . . ?
F21 C19 C8 106.3(6) . . ?
F24 C19 C8 117.3(7) . . ?
F24 C19 F21 102.1(7) . . ?
F13 C12 C10 110.3(8) . . ?
F13 C12 F16 107.9(10) . . ?
F13 C12 F18 110.2(11) . . ?
F16 C12 C10 109.9(8) . . ?
F18 C12 C10 114.3(8) . . ?
F18 C12 F16 103.8(9) . . ?
F15 C12 C10 112.0(5) . . ?
F14 C12 C10 109.5(7) . . ?
F14 C12 F15 105.3(9) . . ?
F14 C12 F17 111.0(8) . . ?
F17 C12 C10 115.4(7) . . ?
F17 C12 F15 103.1(8) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
C68 C67 C70 111.7(11) . . ?
C68 C67 C69 111.6(10) . . ?
C70 C67 C69 101.7(11) . . ?
C65 C67 C68 113.0(9) . . ?
C65 C67 C70 110.2(10) . . ?
C65 C67 C69 108.0(9) . . ?
C65 C67 C70A 108.0(4) . . ?
C65 C67 C68A 106.9(5) . . ?
C69A C67 C65 109.0(4) . . ?
C69A C67 C70A 111.9(7) . . ?
C69A C67 C68A 112.9(7) . . ?
C68A C67 C70A 107.9(6) . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C65 Cu58 71.9(2) . . ?
C66 C65 C67 160.4(4) . . ?
C67 C65 Cu58 127.6(3) . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C5 C2 Cu6 75.0(7) . . ?
C5 C2 C3 158.9(15) . . ?
C3 C2 Cu6 126.1(9) . . ?
C2 C3 C4 107.8(10) . . ?
C2 C3 C1 108.6(9) . . ?
C2 C3 C6 108.9(9) . . ?
C1 C3 C4 106.9(10) . . ?
C1 C3 C6 110.5(10) . . ?
C6 C3 C4 113.9(11) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6B 109.5 . . ?
C3 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C67 C69A H69D 109.5 . . ?
C67 C69A H69E 109.5 . . ?
C67 C69A H69F 109.5 . . ?
H69D C69A H69E 109.5 . . ?
H69D C69A H69F 109.5 . . ?
H69E C69A H69F 109.5 . . ?
C67 C70A H70D 109.5 . . ?
C67 C70A H70E 109.5 . . ?
C67 C70A H70F 109.5 . . ?
H70D C70A H70E 109.5 . . ?
H70D C70A H70F 109.5 . . ?
H70E C70A H70F 109.5 . . ?
C67 C68A H68D 109.5 . . ?
C67 C68A H68E 109.5 . . ?
C67 C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 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
Cu3 C5 C26 Cu6 72.4(17) . . . . ?
Cu3 C5 C26 C27 -117(9) . . . . ?
Cu3 C5 C2 Cu6 61.8(14) . . . . ?
Cu3 C5 C2 C3 -115(4) . . . . ?
Cu3 O92 C93 O94 27.4(4) . . . . ?
Cu3 O92 C93 C95 -153.3(2) . . . . ?
Cu3 C83 C84 Cu4 168.0(3) . . . 2_767 ?
Cu3 C83 C84 Cu1 -103.6(3) . . . . ?
Cu3 C83 C84 C85 23.4(9) . . . . ?
Cu2 C5 C26 Cu6 163.5(5) 2_767 . . . ?
Cu2 C5 C26 C27 -25(10) 2_767 . . . ?
Cu2 C5 C2 Cu6 165.9(4) 2_767 . . . ?
Cu2 C5 C2 C3 -11(4) 2_767 . . . ?
Cu2 O94 C93 O92 -9.0(4) . . . . ?
Cu2 O94 C93 C95 171.65(19) . . . . ?
Cu2 C83 C84 Cu4 -18.5(4) . . . 2_767 ?
Cu2 C83 C84 Cu4 78.74(19) 2_767 . . 2_767 ?
Cu2 C83 C84 Cu1 167.1(2) 2_767 . . . ?
Cu2 C83 C84 Cu1 69.9(4) . . . . ?
Cu2 C83 C84 C85 -163.2(5) . . . . ?
Cu2 C83 C84 C85 -65.9(7) 2_767 . . . ?
Cu48 C59 C60 Cu71 -62.7(3) . . . 2_556 ?
Cu48 C42 C43 Cu39 111.91(11) 2_556 . . 2_556 ?
Cu48 C42 C43 C44 -143.7(14) 2_556 . . . ?
Cu48 O49 C50 O57 -15.5(5) . . . . ?
Cu48 O49 C50 C51 163.5(2) . . . . ?
Cu48 C43 C44 C45 -163.9(3) 2_556 . . . ?
Cu48 C43 C44 C47 77.8(4) 2_556 . . . ?
Cu48 C43 C44 C46 -43.4(4) 2_556 . . . ?
C100 C99 N98 Cu40 -163.7(3) . . . 2_656 ?
C100 C99 N98 C97 0.6(5) . . . . ?
Cu40 C42 C43 Cu48 58.50(15) . . . 2_556 ?
Cu40 C42 C43 Cu39 170.4(2) . . . 2_556 ?
Cu40 C42 C43 C44 -85.2(15) . . . . ?
Cu40 C66 C65 Cu58 156.3(5) . . . . ?
Cu40 C66 C65 C67 -18.4(14) . . . . ?
Cu40 N98 C97 C96 162.3(3) 2_656 . . . ?
C99 C100 C95 C96 -0.6(5) . . . . ?
C99 C100 C95 C93 -180.0(3) . . . . ?
C99 N98 C97 C96 -2.4(5) . . . . ?
Cu4 C5 C26 Cu6 -105(2) . . . . ?
Cu4 C5 C26 C27 67(10) . . . . ?
Cu4 C5 C2 Cu6 -103.9(8) . . . . ?
Cu4 C5 C2 C3 79(4) . . . . ?
Cu4 N31 C32 C33 -172.1(3) . . . . ?
Cu4 N31 C36 C35 173.9(5) . . . . ?
Cu4 C83 C84 Cu1 88.41(9) 2_767 . . . ?
Cu4 C83 C84 C85 -144.6(7) 2_767 . . . ?
Cu4 C84 C85 C86 4.4(9) 2_767 . . . ?
Cu4 C84 C85 C89 136.4(5) 2_767 . . . ?
Cu4 C84 C85 C91 -113.0(5) 2_767 . . . ?
Cu4 C84 C85 C88 62.4(8) 2_767 . . . ?
Cu4 C84 C85 C87 -49.9(9) 2_767 . . . ?
Cu4 C84 C85 C90 177.0(10) 2_767 . . . ?
C55 C56 C51 C50 177.2(3) . . . . ?
C55 C56 C51 C52 -0.1(5) . . . . ?
Cu58 C59 C60 Cu71 -159.8(3) . . . 2_556 ?
Cu58 C66 C65 C67 -174.8(11) . . . . ?
Cu58 O57 C50 O49 16.9(5) . . . . ?
Cu58 O57 C50 C51 -162.1(2) . . . . ?
C56 C55 N54 Cu3 179.7(3) . . . 2_666 ?
C56 C55 N54 C53 0.9(5) . . . . ?
C56 C51 C50 O49 -177.6(3) . . . . ?
C56 C51 C50 O57 1.5(4) . . . . ?
C56 C51 C52 C53 -0.3(5) . . . . ?
Cu41 C59 C60 Cu71 90.9(5) . . . 2_556 ?
Cu41 C42 C43 Cu48 160.3(8) . . . 2_556 ?
Cu41 C42 C43 Cu39 -87.7(8) . . . 2_556 ?
Cu41 C42 C43 C44 17(2) . . . . ?
Cu41 C66 C65 Cu58 5.8(3) . . . . ?
Cu41 C66 C65 C67 -169.0(8) . . . . ?
Cu39 C42 C43 Cu48 -111.91(11) 2_556 . . 2_556 ?
Cu39 C42 C43 C44 104.4(14) 2_556 . . . ?
Cu39 C66 C65 Cu58 -88.00(17) . . . . ?
Cu39 C66 C65 C67 97.2(10) . . . . ?
Cu39 O38 C37 O82 13.4(6) . . . . ?
Cu39 O38 C37 C34 -165.5(2) . . . . ?
Cu39 C43 C44 C45 71.9(4) 2_556 . . . ?
Cu39 C43 C44 C47 -46.4(4) 2_556 . . . ?
Cu39 C43 C44 C46 -167.6(3) 2_556 . . . ?
Cu1 O101 C102 C103 -2.8(6) . . . . ?
Cu1 O101 C102 C113 175.0(3) . . . . ?
Cu1 O105 C104 C103 3.3(8) . . . . ?
Cu1 O105 C104 C106 -175.5(4) . . . . ?
Cu1 C83 C84 Cu4 -88.41(9) . . . 2_767 ?
Cu1 C83 C84 C85 127.0(6) . . . . ?
Cu1 C84 C85 C86 -108.6(8) . . . . ?
Cu1 C84 C85 C89 23.4(6) . . . . ?
Cu1 C84 C85 C91 134.0(4) . . . . ?
Cu1 C84 C85 C88 -50.6(8) . . . . ?
Cu1 C84 C85 C87 -162.9(8) . . . . ?
Cu1 C84 C85 C90 63.9(10) . . . . ?
C42 C43 C44 C45 -24.1(16) . . . . ?
C42 C43 C44 C47 -142.5(14) . . . . ?
C42 C43 C44 C46 96.4(15) . . . . ?
C5 C26 C27 C28 4(10) . . . . ?
C5 C26 C27 C30 -131(9) . . . . ?
C5 C26 C27 C29 118(9) . . . . ?
C5 C2 C3 C4 95(4) . . . . ?
C5 C2 C3 C1 -21(4) . . . . ?
C5 C2 C3 C6 -141(4) . . . . ?
O101 C102 C103 C104 -3.0(8) . . . . ?
O101 C102 C113 F114 169.1(6) . . . . ?
O101 C102 C113 F117 49.3(6) . . . . ?
O101 C102 C113 F119 -68.4(6) . . . . ?
O101 C102 C113 F116 -141(2) . . . . ?
O101 C102 C113 F115 -39(3) . . . . ?
O101 C102 C113 F118 103(3) . . . . ?
O105 C104 C103 C102 2.7(8) . . . . ?
O105 C104 C106 F107 21.5(10) . . . . ?
O105 C104 C106 F110 -89.7(10) . . . . ?
O105 C104 C106 F112 151.4(11) . . . . ?
O105 C104 C106 F109 78.8(11) . . . . ?
O105 C104 C106 F108 -163.1(13) . . . . ?
O105 C104 C106 F111 -41.4(14) . . . . ?
O11 C10 C12 F13 -105.5(14) . . . . ?
O11 C10 C12 F16 135.6(11) . . . . ?
O11 C10 C12 F18 19.3(12) . . . . ?
O11 C10 C12 F15 -54.0(8) . . . . ?
O11 C10 C12 F14 62.4(11) . . . . ?
O11 C10 C12 F17 -171.5(10) . . . . ?
Cu71 O82 C37 O38 3.4(6) . . . . ?
Cu71 O82 C37 C34 -177.7(2) . . . . ?
Cu71 C60 C61 C62 41.8(6) 2_556 . . . ?
Cu71 C60 C61 C64 -76.6(5) 2_556 . . . ?
Cu71 C60 C61 C63 163.4(4) 2_556 . . . ?
Cu6 C5 C26 C27 171(10) . . . . ?
Cu6 C5 C2 C3 -177(4) . . . . ?
Cu6 O11 C10 C9 0.4(7) . . . . ?
Cu6 O11 C10 C12 178.6(3) . . . . ?
Cu6 O7 C8 C9 3.0(8) . . . . ?
Cu6 O7 C8 C19 -174.7(3) . . . . ?
Cu6 C26 C27 C28 174.1(17) . . . . ?
Cu6 C26 C27 C30 39(3) . . . . ?
Cu6 C26 C27 C29 -72(2) . . . . ?
Cu6 C2 C3 C4 -81.6(14) . . . . ?
Cu6 C2 C3 C1 162.9(11) . . . . ?
Cu6 C2 C3 C6 42.4(15) . . . . ?
O94 C93 C95 C96 -165.7(3) . . . . ?
O94 C93 C95 C100 13.7(4) . . . . ?
O92 C93 C95 C96 14.9(4) . . . . ?
O92 C93 C95 C100 -165.7(3) . . . . ?
O38 C37 C34 C33 -19.0(5) . . . . ?
O38 C37 C34 C35 160.1(4) . . . . ?
O7 C8 C9 C10 1.2(9) . . . . ?
O7 C8 C19 F20 66.8(9) . . . . ?
O7 C8 C19 F23 -43.8(11) . . . . ?
O7 C8 C19 F25 179.5(10) . . . . ?
O7 C8 C19 F22 135.9(11) . . . . ?
O7 C8 C19 F21 -111.9(9) . . . . ?
O7 C8 C19 F24 1.5(13) . . . . ?
C95 C96 C97 N98 2.6(6) . . . . ?
C95 C100 C99 N98 0.9(6) . . . . ?
N31 C32 C33 C34 -1.5(6) . . . . ?
C50 C51 C52 C53 -177.6(3) . . . . ?
C32 N31 C36 C35 -1.1(8) . . . . ?
C32 C33 C34 C37 178.3(3) . . . . ?
C32 C33 C34 C35 -0.8(6) . . . . ?
O82 C37 C34 C33 162.0(4) . . . . ?
O82 C37 C34 C35 -18.9(6) . . . . ?
C37 C34 C35 C36 -177.1(5) . . . . ?
C83 C84 C85 C86 138.3(9) . . . . ?
C83 C84 C85 C89 -89.7(8) . . . . ?
C83 C84 C85 C91 20.9(8) . . . . ?
C83 C84 C85 C88 -163.7(9) . . . . ?
C83 C84 C85 C87 84.0(10) . . . . ?
C83 C84 C85 C90 -49.1(12) . . . . ?
N54 C55 C56 C51 -0.2(5) . . . . ?
N54 C53 C52 C51 1.0(5) . . . . ?
C33 C34 C35 C36 2.0(8) . . . . ?
C52 C53 N54 Cu3 179.9(3) . . . 2_666 ?
C52 C53 N54 C55 -1.4(5) . . . . ?
C52 C51 C50 O49 -0.4(5) . . . . ?
C52 C51 C50 O57 178.7(3) . . . . ?
C34 C35 C36 N31 -1.2(10) . . . . ?
C97 C96 C95 C100 -1.0(5) . . . . ?
C97 C96 C95 C93 178.4(3) . . . . ?
C8 C9 C10 O11 -3.2(8) . . . . ?
C8 C9 C10 C12 178.6(5) . . . . ?
C103 C104 C106 F107 -157.4(9) . . . . ?
C103 C104 C106 F110 91.3(10) . . . . ?
C103 C104 C106 F112 -27.5(13) . . . . ?
C103 C104 C106 F109 -100.2(11) . . . . ?
C103 C104 C106 F108 18.0(15) . . . . ?
C103 C104 C106 F111 139.6(13) . . . . ?
C103 C102 C113 F114 -12.9(8) . . . . ?
C103 C102 C113 F117 -132.6(5) . . . . ?
C103 C102 C113 F119 109.7(6) . . . . ?
C103 C102 C113 F116 37(2) . . . . ?
C103 C102 C113 F115 139(3) . . . . ?
C103 C102 C113 F118 -79(3) . . . . ?
C9 C8 C19 F20 -111.2(8) . . . . ?
C9 C8 C19 F23 138.2(10) . . . . ?
C9 C8 C19 F25 1.5(11) . . . . ?
C9 C8 C19 F22 -42.1(13) . . . . ?
C9 C8 C19 F21 70.1(9) . . . . ?
C9 C8 C19 F24 -176.5(12) . . . . ?
C9 C10 C12 F13 73.0(15) . . . . ?
C9 C10 C12 F16 -46.0(12) . . . . ?
C9 C10 C12 F18 -162.2(11) . . . . ?
C9 C10 C12 F15 124.5(7) . . . . ?
C9 C10 C12 F14 -119.1(10) . . . . ?
C9 C10 C12 F17 7.0(12) . . . . ?
C36 N31 C32 C33 2.4(6) . . . . ?
C106 C104 C103 C102 -178.5(5) . . . . ?
C113 C102 C103 C104 179.3(5) . . . . ?
C19 C8 C9 C10 178.9(5) . . . . ?
C68 C67 C65 Cu58 104.2(11) . . . . ?
C68 C67 C65 C66 -82.1(15) . . . . ?
C70 C67 C65 Cu58 -21.5(11) . . . . ?
C70 C67 C65 C66 152.2(14) . . . . ?
C69 C67 C65 Cu58 -131.8(11) . . . . ?
C69 C67 C65 C66 41.9(16) . . . . ?
C69A C67 C65 Cu58 -55.0(8) . . . . ?
C69A C67 C65 C66 118.7(12) . . . . ?
C70A C67 C65 Cu58 66.8(6) . . . . ?
C70A C67 C65 C66 -119.5(11) . . . . ?
C68A C67 C65 Cu58 -177.4(6) . . . . ?
C68A C67 C65 C66 -3.7(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 239.3 0.0 ?
2 0.000 0.500 0.500 71.4 0.0 ?
3 0.163 0.760 0.838 11.8 3.1 '0.165 CH3OH'
4 0.358 0.307 0.821 13.5 2.8 '0.125 C2H3N'
5 0.488 0.622 0.241 7.2 0.0 ?
6 0.513 0.378 0.759 7.2 0.0 ?
7 0.642 0.693 0.179 13.5 2.7 '0.125 C2H3N'
8 0.837 0.240 0.162 11.8 3.0 '0.165 CH3OH'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT220_1b                  
;
PROBLEM:  NonSolvent Resd 1 C Ueq(max)/Ueq(min) Range 6.4 Ratio
RESPONSE: All atoms can be clearly assigned by their chemical properties and 
therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT910_1b                  
;
PROBLEM:  Missing # of FCF Reflection(s) Below Theta(Min). 15 Note
RESPONSE: 
The missing FCF reflections below theta(min) were causedby the high beamstop 
theta(min) limit set.
;
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 2362325'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C78.184 H88 Cu12.504 F7.662 N2 O9.907'
_chemical_formula_sum            'C78.19 H88 Cu12.50 F7.66 N2 O9.91'
_chemical_formula_weight         2154.24
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_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                   23.8539(2)
_cell_length_b                   15.62430(10)
_cell_length_c                   24.1728(2)
_cell_angle_alpha                90
_cell_angle_beta                 108.4950(10)
_cell_angle_gamma                90
_cell_volume                     8543.90(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36892
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      73.9940
_cell_measurement_theta_min      3.4350
_shelx_estimated_absorpt_T_max   0.594
_shelx_estimated_absorpt_T_min   0.345
_exptl_absorpt_coefficient_mu    3.869
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57472
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4328
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_unetI/netI     0.0235
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            48339
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.517
_diffrn_reflns_theta_min         3.438
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     40.00  82.00   0.50    0.50    --    0.00  46.00  21.29   84
  2  ω    -33.00  23.00   0.50    0.50    --    0.00 -82.00  60.00  112
  3  ω    -32.00  20.00   0.50    0.50    --    0.00 -82.00 -60.00  104
  4  ω     -9.00  20.00   0.50    0.50    --    0.00 -82.00-120.00   58
  5  ω    -31.00  28.00   0.50    0.50    --    0.00 -82.00-150.00  118
  6  ω    -33.00  27.00   0.50    0.50    --    0.00 -82.00   0.00  120
  7  ω    -19.00  28.00   0.50    0.50    --    0.00  46.00  21.29   94
  8  ω     56.00  82.00   0.50    0.50    --   95.20 -77.00  30.00   52
  9  ω      6.00  33.00   0.50    0.50    --   95.20 -77.00  30.00   54
 10  ω    111.00 168.00   0.50    0.50    --   95.20  61.00 -30.00  114
 11  ω     19.00 119.00   0.50    0.50    --   95.20 -61.00 -60.00  200
 12  ω     42.00 101.00   0.50    0.50    --   95.20 -82.00  90.00  118
 13  ω     92.00 118.00   0.50    0.50    --   95.20 -82.00  60.00   52
 14  ω     72.00 132.00   0.50    0.50    --   95.20  15.00  30.00  120
 15  ω      6.00 118.00   0.50    0.50    --   95.20 -15.00   0.00  224
 16  ω     15.00 118.00   0.50    0.50    --   95.20 -61.00-180.00  206
 17  ω     23.00 127.00   0.50    0.50    --   95.20 -82.00 -60.00  208
 18  ω    147.00 185.00   0.50    0.50    --   95.20  15.00 -60.00   76
 19  ω     77.00 102.00   0.50    0.50    --   95.20 -82.00  30.00   50
 20  ω     75.00 138.00   0.50    0.50    --   95.20  15.00 -60.00  126
 21  ω     16.00  42.00   0.50    0.50    --   95.20 -82.00 -90.00   52
 22  ω     74.00 100.00   0.50    0.50    --   95.20 -82.00 -90.00   52
 23  ω     26.00 109.00   0.50    0.50    --   95.20 -30.00  30.00  166
 24  ω    144.00 184.00   0.50    0.50    --   95.20  15.00  30.00   80
 25  ω     13.00  38.00   0.50    0.50    --   95.20 -82.00   0.00   50
 26  ω     94.00 125.00   0.50    0.50    --   95.20 -82.00   0.00   62
 27  ω    100.00 125.00   0.50    0.50    --   95.20 -77.00  30.00   50
 28  ω     69.00 102.00   0.50    0.50    --   95.20 -82.00 120.00   66
 29  ω     20.00 118.00   0.50    0.50    --   95.20 -82.00-180.00  196
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0665251000
_diffrn_orient_matrix_UB_12      -0.0194705000
_diffrn_orient_matrix_UB_13      -0.0259187000
_diffrn_orient_matrix_UB_21      0.0025609000
_diffrn_orient_matrix_UB_22      0.0208801000
_diffrn_orient_matrix_UB_23      -0.0614415000
_diffrn_orient_matrix_UB_31      0.0142797000
_diffrn_orient_matrix_UB_32      -0.0943802000
_diffrn_orient_matrix_UB_33      -0.0082848000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8265
_reflns_number_total             8599
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.022
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       0.000151(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     639
_refine_ls_number_reflns         8599
_refine_ls_number_restraints     279
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.114
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0732P)²+36.6602P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1385
_refine_ls_wR_factor_ref         0.1395
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C2 = O4-C2
 1.25 with sigma of 0.01
 C5-O1
 2.35 with sigma of 0.01
 O4-C5
 2.35 with sigma of 0.01
 O1-O4
 2.25 with sigma of 0.01
 F2-F00N
 2.15 with sigma of 0.04
 F00E-F00N
 2.15 with sigma of 0.04
 F2-F00E
 2.15 with sigma of 0.04
 F00M-F00L
 2.15 with sigma of 0.04
 F00M-F00D
 2.15 with sigma of 0.04
 F00D-F00L
 2.15 with sigma of 0.04
 F00D-C015 \\sim F00E-C015
 with sigma of 0.02
 F00L-C015 \\sim F2-C015
 with sigma of 0.02
 F00M-C015 \\sim F00N-C015
 with sigma of 0.02
 C00F-C00P \\sim C00F-C4
 with sigma of 0.02
 C00P-C01C \\sim C4-C3
 with sigma of 0.02
 C01C-C01F \\sim C3-C01G
 with sigma of 0.02
 C01C-C01H \\sim C3-C1
 with sigma of 0.02
 C01C-C01I \\sim C3-C01J
 with sigma of 0.02
 C00F-C01C \\sim C00F-C3
 with sigma of 0.04
 C00P-C01F \\sim C4-C01G
 with sigma of 0.04
 C00P-C01H \\sim C4-C1
 with sigma of 0.04
 C00P-C01I \\sim C4-C01J
 with sigma of 0.04
 C01F-C01H \\sim C01G-C1
 with sigma of 0.04
 C01F-C01I \\sim C01G-C01J
 with sigma of 0.04
 C01H-C01I \\sim C1-C01J
 with sigma of 0.04
3. Restrained planarity
 O4, C2, O1, C5
 with sigma of 0.001
4. Rigid bond restraints
 O4, C2, O1, C5, F3, F1, F4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O008, F00D, F00L, F00M, C00Q, C015, O00B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1, O4, F1, C2, F3, F4, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00P, C01C, C01F, C01H, C01I, C00F
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00O, C012, C01B, C01D, C01E, C00G
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00F, C00P, C01C, C01F, C01H, C01I
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C00F, C01J, C1, C3, C01G, C4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Uiso/Uaniso restraints and constraints
Uanis(O1) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C2) \\sim
Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(F1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(F3) \\sim
Ueq, Uanis(F4) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(O4) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(O008) \\sim Ueq, Uanis(O00B) \\sim Ueq, Uanis(F00D) \\sim Ueq,
Uanis(F00L) \\sim Ueq, Uanis(F00M) \\sim Ueq, Uanis(C00Q) \\sim Ueq,
Uanis(C015) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C00G) \\sim Ueq, Uanis(C00O) \\sim Ueq, Uanis(C012) \\sim Ueq,
Uanis(C01B) \\sim Ueq, Uanis(C01D) \\sim Ueq, Uanis(C01E) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00F) \\sim Ueq, Uanis(C00P) \\sim Ueq, Uanis(C01C) \\sim Ueq,
Uanis(C01F) \\sim Ueq, Uanis(C01H) \\sim Ueq, Uanis(C01I) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C00F) \\sim Ueq, Uanis(C01J) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C4) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C01H) \\sim Ueq, Uanis(C01F) \\sim Ueq, Uanis(C00P) \\sim Ueq,
Uanis(C01C) \\sim Ueq, Uanis(C01I) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
6. Others
 Sof(F00N)=Sof(F2)=Sof(F00E)=1-FVAR(1)
 Sof(F00D)=Sof(F00L)=Sof(F00M)=FVAR(1)
 Sof(C01J)=Sof(H2)=Sof(HH)=Sof(HI)=Sof(C1)=Sof(H1A)=Sof(H1B)=Sof(H1C)=Sof(C3)=
 Sof(C01G)=Sof(H3)=Sof(HJ)=Sof(HK)=Sof(C4)=1-FVAR(2)
 Sof(C00P)=Sof(C01C)=Sof(C01F)=Sof(H01Z)=Sof(HB)=Sof(HC)=Sof(C01H)=Sof(H01)=
 Sof(HD)=Sof(HE)=Sof(C01I)=Sof(H1)=Sof(HF)=Sof(HG)=FVAR(2)
7.a Aromatic/amide H refined with riding coordinates:
 C00E(H00E), C00R(H00R), C00U(H00U), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C010(H010), C014(H014)
7.b Idealised Me refined as rotating group:
 C013(H01A,H01B,H01C), C016(H01D,H01E,H01F), C017(H01G,H01H,H01I), C018(H01J,
 H01K,H01L), C019(H01M,H01N,H01O), C01A(H01P,H01Q,H01R), C01B(H01S,H01T,H01U),
 C01D(H01V,H01W,H01X), C01E(H01Y,H,HA), C01F(H01Z,HB,HC), C01H(H01,HD,HE),
 C01I(H1,HF,HG), C01J(H2,HH,HI), C1(H1A,H1B,H1C), C01G(H3,HJ,HK)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu01 Cu 0.31750(2) 0.24715(3) 0.44589(2) 0.03225(15) Uani 1 1 d . . . . .
Cu02 Cu 0.30045(2) 0.08812(3) 0.53930(2) 0.03172(15) Uani 1 1 d . . . . .
Cu03 Cu 0.32057(2) 0.39726(3) 0.49729(2) 0.03171(15) Uani 1 1 d . . . . .
Cu04 Cu 0.29522(2) 0.26243(3) 0.54556(2) 0.03313(15) Uani 1 1 d . . . . .
Cu05 Cu 0.24867(2) 0.37348(3) 0.38243(2) 0.03243(15) Uani 1 1 d . . . . .
Cu06 Cu 0.39270(2) 0.19177(4) 0.57049(2) 0.03657(15) Uani 1 1 d . . . . .
O008 O 0.36835(13) -0.00017(18) 0.57413(13) 0.0433(6) Uani 1 1 d . U . . .
O009 O 0.29931(14) 0.36659(18) 0.33146(12) 0.0419(6) Uani 1 1 d . . . . .
O00A O 0.34152(15) 0.24650(19) 0.37537(12) 0.0465(7) Uani 1 1 d . . . . .
O00B O 0.44424(13) 0.0937(2) 0.60066(15) 0.0508(7) Uani 1 1 d . U . . .
N00C N 0.35642(17) 0.5201(2) 0.06693(14) 0.0401(7) Uani 1 1 d . . . . .
F00D F 0.4434(15) -0.090(2) 0.6691(14) 0.062(7) Uani 0.090(8) 1 d D U P A 1
C00E C 0.35708(17) 0.3496(2) 0.24845(15) 0.0341(8) Uani 1 1 d . . . . .
H00E H 0.330446 0.396035 0.244909 0.041 Uiso 1 1 calc R U . . .
C00F C 0.32938(17) 0.1770(2) 0.61198(16) 0.0341(7) Uani 1 1 d D U . . .
C00G C 0.37609(17) 0.2997(2) 0.51972(15) 0.0333(7) Uani 1 1 d . U . . .
C00H C 0.33313(18) 0.3028(2) 0.33725(16) 0.0369(8) Uani 1 1 d . . . . .
C00I C 0.27438(17) 0.4779(2) 0.43805(15) 0.0326(7) Uani 1 1 d . . . . .
C00J C 0.26465(18) 0.5468(2) 0.41491(17) 0.0365(8) Uani 1 1 d . . . . .
C00K C 0.23694(17) 0.3504(2) 0.54330(15) 0.0331(7) Uani 1 1 d . . . . .
F00L F 0.5136(11) -0.013(2) 0.6659(14) 0.060(7) Uani 0.090(8) 1 d D U P A 1
F00M F 0.4746(16) -0.100(2) 0.5963(13) 0.072(8) Uani 0.090(8) 1 d D U P A 1
C00N C 0.3653(2) 0.2919(3) 0.29328(17) 0.0417(9) Uani 1 1 d . . . . .
C00O C 0.42827(18) 0.2786(3) 0.52847(17) 0.0398(8) Uani 1 1 d . U . . .
C00P C 0.3429(14) 0.170(2) 0.6655(6) 0.032(5) Uani 0.205(12) 1 d D U P B 1
C00Q C 0.42048(19) 0.0225(3) 0.59834(19) 0.0443(9) Uani 1 1 d . U . . .
C00R C 0.4016(2) 0.2230(3) 0.29694(17) 0.0441(9) Uani 1 1 d . . . . .
H00R H 0.406880 0.183121 0.327820 0.053 Uiso 1 1 calc R U . . .
C00S C 0.20971(19) 0.4114(3) 0.55450(16) 0.0389(8) Uani 1 1 d . . . . .
C00T C 0.2501(2) 0.6316(3) 0.3869(2) 0.0461(10) Uani 1 1 d . . . . .
C00U C 0.3778(2) 0.3782(3) 0.10369(18) 0.0449(9) Uani 1 1 d . . . . .
H00U H 0.385606 0.320477 0.096166 0.054 Uiso 1 1 calc R U . . .
C00V C 0.3796(2) 0.4033(3) 0.15988(18) 0.0427(9) Uani 1 1 d . . . . .
C00W C 0.3647(2) 0.4380(3) 0.05936(17) 0.0429(9) Uani 1 1 d . . . . .
H00W H 0.361450 0.418908 0.021152 0.052 Uiso 1 1 calc R U . . .
C00X C 0.3877(2) 0.3405(3) 0.20796(18) 0.0419(9) Uani 1 1 d . . . . .
C00Y C 0.3725(2) 0.4905(3) 0.16868(18) 0.0474(10) Uani 1 1 d . . . . .
H00Y H 0.375138 0.511284 0.206366 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.3615(2) 0.5464(3) 0.12196(18) 0.0506(11) Uani 1 1 d . . . . .
H00Z H 0.357338 0.605605 0.128619 0.061 Uiso 1 1 calc R U . . .
C010 C 0.4243(2) 0.2695(3) 0.21210(19) 0.0488(10) Uani 1 1 d . . . . .
H010 H 0.444852 0.261613 0.184622 0.059 Uiso 1 1 calc R U . . .
C011 C 0.1849(2) 0.4791(3) 0.5838(2) 0.0524(11) Uani 1 1 d . . . . .
C012 C 0.4903(2) 0.2806(4) 0.5279(2) 0.0565(12) Uani 1 1 d . U . . .
C013 C 0.3071(3) 0.6795(3) 0.3921(3) 0.0590(13) Uani 1 1 d . . . . .
H01A H 0.330668 0.684501 0.433339 0.088 Uiso 1 1 calc R U . . .
H01B H 0.297612 0.736787 0.375202 0.088 Uiso 1 1 calc R U . . .
H01C H 0.329667 0.648120 0.371146 0.088 Uiso 1 1 calc R U . . .
C014 C 0.4306(2) 0.2105(3) 0.2566(2) 0.0509(11) Uani 1 1 d . . . . .
H014 H 0.454918 0.161557 0.259225 0.061 Uiso 1 1 calc R U . . .
C015 C 0.4630(2) -0.0479(3) 0.6329(3) 0.0586(12) Uani 1 1 d D U . . .
C016 C 0.1176(2) 0.4722(3) 0.5657(3) 0.0617(14) Uani 1 1 d . . . . .
H01D H 0.106603 0.415720 0.576584 0.093 Uiso 1 1 calc R U . . .
H01E H 0.100873 0.479706 0.523373 0.093 Uiso 1 1 calc R U . . .
H01F H 0.102161 0.516692 0.585502 0.093 Uiso 1 1 calc R U . . .
C017 C 0.2102(3) 0.4639(4) 0.6500(2) 0.0660(15) Uani 1 1 d . . . . .
H01G H 0.194051 0.506700 0.670468 0.099 Uiso 1 1 calc R U . . .
H01H H 0.253333 0.468946 0.662389 0.099 Uiso 1 1 calc R U . . .
H01I H 0.199220 0.406506 0.659219 0.099 Uiso 1 1 calc R U . . .
C018 C 0.2035(3) 0.5675(3) 0.5680(3) 0.0667(15) Uani 1 1 d . . . . .
H01J H 0.186138 0.577041 0.525932 0.100 Uiso 1 1 calc R U . . .
H01K H 0.246712 0.570116 0.578799 0.100 Uiso 1 1 calc R U . . .
H01L H 0.189616 0.611894 0.589189 0.100 Uiso 1 1 calc R U . . .
C019 C 0.2140(3) 0.6830(3) 0.4173(3) 0.0709(17) Uani 1 1 d . . . . .
H01M H 0.178347 0.650869 0.416160 0.106 Uiso 1 1 calc R U . . .
H01N H 0.202621 0.737970 0.397351 0.106 Uiso 1 1 calc R U . . .
H01O H 0.237768 0.693246 0.458006 0.106 Uiso 1 1 calc R U . . .
C01A C 0.2138(3) 0.6171(4) 0.3225(3) 0.0758(17) Uani 1 1 d . . . . .
H01P H 0.237495 0.584991 0.303118 0.114 Uiso 1 1 calc R U . . .
H01Q H 0.202669 0.672520 0.303173 0.114 Uiso 1 1 calc R U . . .
H01R H 0.178011 0.584570 0.320331 0.114 Uiso 1 1 calc R U . . .
C01B C 0.5317(3) 0.2642(5) 0.5889(3) 0.0812(19) Uani 1 1 d . U . . .
H01S H 0.572141 0.257666 0.587722 0.122 Uiso 1 1 calc R U . . .
H01T H 0.519652 0.211671 0.604248 0.122 Uiso 1 1 calc R U . . .
H01U H 0.529944 0.312485 0.614111 0.122 Uiso 1 1 calc R U . . .
C01C C 0.3698(8) 0.1625(15) 0.7298(7) 0.047(5) Uani 0.205(12) 1 d D U P B 1
C01D C 0.5009(3) 0.3640(5) 0.5028(4) 0.098(2) Uani 1 1 d . U . . .
H01V H 0.494455 0.411029 0.526901 0.147 Uiso 1 1 calc R U . . .
H01W H 0.473590 0.369838 0.462986 0.147 Uiso 1 1 calc R U . . .
H01X H 0.541729 0.366049 0.501945 0.147 Uiso 1 1 calc R U . . .
C01E C 0.4989(3) 0.2050(6) 0.4888(4) 0.097(2) Uani 1 1 d . U . . .
H01Y H 0.539332 0.206293 0.486843 0.146 Uiso 1 1 calc R U . . .
H H 0.470740 0.210960 0.449454 0.146 Uiso 1 1 calc R U . . .
HA H 0.492125 0.150531 0.505715 0.146 Uiso 1 1 calc R U . . .
C01F C 0.4339(9) 0.185(2) 0.7429(12) 0.057(6) Uani 0.205(12) 1 d D U P B 1
H01Z H 0.453484 0.183562 0.785190 0.086 Uiso 0.205(12) 1 calc R U P B 1
HB H 0.437329 0.242205 0.728001 0.086 Uiso 0.205(12) 1 calc R U P B 1
HC H 0.452701 0.143135 0.724120 0.086 Uiso 0.205(12) 1 calc R U P B 1
C01H C 0.3653(12) 0.0692(15) 0.7469(12) 0.064(6) Uani 0.205(12) 1 d D U P B 1
H01 H 0.385611 0.032436 0.726486 0.096 Uiso 0.205(12) 1 calc R U P B 1
HD H 0.323590 0.052608 0.736126 0.096 Uiso 0.205(12) 1 calc R U P B 1
HE H 0.383782 0.062739 0.789131 0.096 Uiso 0.205(12) 1 calc R U P B 1
C01I C 0.3375(12) 0.219(2) 0.7612(11) 0.068(7) Uani 0.205(12) 1 d D U P B 1
H1 H 0.348976 0.202011 0.802408 0.102 Uiso 0.205(12) 1 calc R U P B 1
HF H 0.294720 0.211019 0.743342 0.102 Uiso 0.205(12) 1 calc R U P B 1
HG H 0.347825 0.278629 0.758124 0.102 Uiso 0.205(12) 1 calc R U P B 1
Cu1 Cu 0.34038(9) 0.47752(14) 0.40643(9) 0.0335(8) Uani 0.252(3) 1 d . . . C 1
O1 O 0.3714(4) 0.5370(5) 0.3120(3) 0.107(4) Uani 0.629(16) 1 d D U . C 1
O4 O 0.4138(4) 0.4721(6) 0.3944(4) 0.063(4) Uani 0.325(13) 1 d D U . C 1
F1 F 0.5187(5) 0.5235(8) 0.3795(5) 0.061(4) Uani 0.257(10) 1 d . U . C 1
C2 C 0.4147(4) 0.5033(3) 0.3469(3) 0.079(3) Uani 0.74(2) 1 d D U . C 1
F3 F 0.4880(6) 0.4072(9) 0.3355(7) 0.091(5) Uani 0.279(11) 1 d . U . C 1
F4 F 0.4807(7) 0.5166(14) 0.2869(6) 0.116(6) Uani 0.295(13) 1 d . U . C 1
C5 C 0.4724(5) 0.4969(9) 0.3354(6) 0.071(4) Uani 0.348(17) 1 d D U . C 1
F00N F 0.51518(19) -0.0424(3) 0.6271(4) 0.120(3) Uani 0.910(8) 1 d D . P A 2
F2 F 0.4681(3) -0.0413(4) 0.6889(2) 0.105(2) Uani 0.910(8) 1 d D . P A 2
F00E F 0.44280(18) -0.1258(2) 0.6175(2) 0.0868(16) Uani 0.910(8) 1 d D . P A 2
C01J C 0.3204(5) 0.2840(6) 0.7377(4) 0.092(3) Uani 0.795(12) 1 d D U P B 2
H2 H 0.278208 0.269977 0.725258 0.138 Uiso 0.795(12) 1 calc R U P B 2
HH H 0.326905 0.333375 0.715465 0.138 Uiso 0.795(12) 1 calc R U P B 2
HI H 0.333813 0.297901 0.779397 0.138 Uiso 0.795(12) 1 calc R U P B 2
C1 C 0.3473(5) 0.1323(7) 0.7636(3) 0.094(4) Uani 0.795(12) 1 d D U P B 2
H1A H 0.357277 0.150780 0.804317 0.142 Uiso 0.795(12) 1 calc R U P B 2
H1B H 0.373103 0.084809 0.760842 0.142 Uiso 0.795(12) 1 calc R U P B 2
H1C H 0.305986 0.113459 0.749569 0.142 Uiso 0.795(12) 1 calc R U P B 2
C3 C 0.3558(3) 0.2062(6) 0.7266(2) 0.0560(19) Uani 0.795(12) 1 d D U P B 2
C01G C 0.4183(4) 0.2360(9) 0.7387(3) 0.093(3) Uani 0.795(12) 1 d D U P B 2
H3 H 0.419209 0.283273 0.712285 0.139 Uiso 0.795(12) 1 calc R U P B 2
HJ H 0.442520 0.188618 0.732385 0.139 Uiso 0.795(12) 1 calc R U P B 2
HK H 0.434073 0.255673 0.779157 0.139 Uiso 0.795(12) 1 calc R U P B 2
C4 C 0.3315(4) 0.1849(5) 0.6636(2) 0.0375(17) Uani 0.795(12) 1 d D U P B 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
Cu01 Cu03 2.6443(7) . ?
Cu01 Cu04 2.7651(8) 7_556 ?
Cu01 Cu04 2.6376(7) . ?
Cu01 Cu05 2.7105(8) . ?
Cu01 O00A 1.963(3) . ?
Cu01 C00G 2.057(4) . ?
Cu01 C00K 2.072(4) 7_556 ?
Cu02 Cu03 2.7474(8) 7_556 ?
Cu02 Cu04 2.7327(8) . ?
Cu02 Cu05 2.5921(7) 7_556 ?
Cu02 Cu06 2.6421(8) . ?
Cu02 O008 2.091(3) . ?
Cu02 C00F 2.173(4) . ?
Cu02 C00I 2.274(4) 7_556 ?
Cu02 C00K 2.139(4) 7_556 ?
Cu02 C00S 2.202(4) 7_556 ?
Cu03 Cu04 2.5715(7) . ?
Cu03 Cu05 2.7871(7) . ?
Cu03 N00C 2.079(3) 6_566 ?
Cu03 C00G 1.978(4) . ?
Cu03 C00I 1.962(4) . ?
Cu03 Cu1 2.698(2) . ?
Cu04 Cu04 2.5772(11) 7_556 ?
Cu04 Cu06 2.4699(8) . ?
Cu04 C00F 2.048(4) . ?
Cu04 C00G 2.284(4) . ?
Cu04 C00K 1.944(4) . ?
Cu05 O009 1.983(3) . ?
Cu05 C00F 2.065(4) 7_556 ?
Cu05 C00I 2.079(4) . ?
Cu05 C00P 2.23(3) 7_556 ?
Cu05 Cu1 2.638(2) . ?
Cu05 C4 2.093(8) 7_556 ?
Cu06 O00B 1.955(3) . ?
Cu06 C00F 2.074(4) . ?
Cu06 C00G 2.050(4) . ?
Cu06 C00O 2.034(4) . ?
O008 C00Q 1.246(6) . ?
O009 C00H 1.261(5) . ?
O00A C00H 1.244(5) . ?
O00B C00Q 1.242(6) . ?
N00C C00W 1.319(5) . ?
N00C C00Z 1.360(5) . ?
F00D C015 1.299(18) . ?
C00E H00E 0.9500 . ?
C00E C00N 1.376(5) . ?
C00E C00X 1.401(5) . ?
C00F C00P 1.235(14) . ?
C00F C4 1.239(6) . ?
C00G C00O 1.240(6) . ?
C00H C00N 1.506(5) . ?
C00I C00J 1.202(5) . ?
C00I Cu1 1.956(4) . ?
C00J C00T 1.478(5) . ?
C00J Cu1 2.171(4) . ?
C00K C00S 1.230(5) . ?
F00L C015 1.335(18) . ?
F00M C015 1.297(18) . ?
C00N C00R 1.365(6) . ?
C00O C012 1.486(6) . ?
C00P C01C 1.486(16) . ?
C00Q C015 1.548(6) . ?
C00R H00R 0.9500 . ?
C00R C014 1.377(6) . ?
C00S C011 1.496(5) . ?
C00T C013 1.521(7) . ?
C00T C019 1.529(7) . ?
C00T C01A 1.538(8) . ?
C00U H00U 0.9500 . ?
C00U C00V 1.402(6) . ?
C00U C00W 1.381(6) . ?
C00V C00X 1.487(6) . ?
C00V C00Y 1.397(6) . ?
C00W H00W 0.9500 . ?
C00X C010 1.396(6) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.385(6) . ?
C00Z H00Z 0.9500 . ?
C010 H010 0.9500 . ?
C010 C014 1.388(6) . ?
C011 C016 1.528(8) . ?
C011 C017 1.539(7) . ?
C011 C018 1.536(7) . ?
C012 C01B 1.513(7) . ?
C012 C01D 1.493(8) . ?
C012 C01E 1.565(10) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C015 F00N 1.298(6) . ?
C015 F2 1.325(7) . ?
C015 F00E 1.320(7) . ?
C016 H01D 0.9800 . ?
C016 H01E 0.9800 . ?
C016 H01F 0.9800 . ?
C017 H01G 0.9800 . ?
C017 H01H 0.9800 . ?
C017 H01I 0.9800 . ?
C018 H01J 0.9800 . ?
C018 H01K 0.9800 . ?
C018 H01L 0.9800 . ?
C019 H01M 0.9800 . ?
C019 H01N 0.9800 . ?
C019 H01O 0.9800 . ?
C01A H01P 0.9800 . ?
C01A H01Q 0.9800 . ?
C01A H01R 0.9800 . ?
C01B H01S 0.9800 . ?
C01B H01T 0.9800 . ?
C01B H01U 0.9800 . ?
C01C C01F 1.499(18) . ?
C01C C01H 1.53(2) . ?
C01C C01I 1.52(2) . ?
C01D H01V 0.9800 . ?
C01D H01W 0.9800 . ?
C01D H01X 0.9800 . ?
C01E H01Y 0.9800 . ?
C01E H 0.9800 . ?
C01E HA 0.9800 . ?
C01F H01Z 0.9800 . ?
C01F HB 0.9800 . ?
C01F HC 0.9800 . ?
C01H H01 0.9800 . ?
C01H HD 0.9800 . ?
C01H HE 0.9800 . ?
C01I H1 0.9800 . ?
C01I HF 0.9800 . ?
C01I HG 0.9800 . ?
Cu1 O4 1.865(10) . ?
O1 C2 1.227(7) . ?
O4 C2 1.253(8) . ?
F1 C5 1.334(16) . ?
C2 C5 1.491(12) . ?
F3 C5 1.45(2) . ?
F4 C5 1.287(18) . ?
C01J H2 0.9800 . ?
C01J HH 0.9800 . ?
C01J HI 0.9800 . ?
C01J C3 1.551(13) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C3 1.512(10) . ?
C3 C01G 1.501(10) . ?
C3 C4 1.486(7) . ?
C01G H3 0.9800 . ?
C01G HJ 0.9800 . ?
C01G HK 0.9800 . ?

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
Cu03 Cu01 Cu04 84.01(2) . 7_556 ?
Cu03 Cu01 Cu05 62.72(2) . . ?
Cu04 Cu01 Cu03 58.268(19) . . ?
Cu04 Cu01 Cu04 56.92(2) . 7_556 ?
Cu04 Cu01 Cu05 100.93(2) . . ?
Cu05 Cu01 Cu04 69.69(2) . 7_556 ?
O00A Cu01 Cu03 116.13(9) . . ?
O00A Cu01 Cu04 173.00(10) . . ?
O00A Cu01 Cu04 128.54(11) . 7_556 ?
O00A Cu01 Cu05 78.67(9) . . ?
O00A Cu01 C00G 116.76(15) . . ?
O00A Cu01 C00K 118.22(14) . 7_556 ?
C00G Cu01 Cu03 47.78(11) . . ?
C00G Cu01 Cu04 56.61(10) . . ?
C00G Cu01 Cu04 111.47(11) . 7_556 ?
C00G Cu01 Cu05 108.84(11) . . ?
C00G Cu01 C00K 117.71(14) . 7_556 ?
C00K Cu01 Cu03 121.22(10) 7_556 . ?
C00K Cu01 Cu04 68.63(10) 7_556 . ?
C00K Cu01 Cu04 44.58(11) 7_556 7_556 ?
C00K Cu01 Cu05 108.41(11) 7_556 . ?
Cu04 Cu02 Cu03 82.72(2) . 7_556 ?
Cu05 Cu02 Cu03 62.85(2) 7_556 7_556 ?
Cu05 Cu02 Cu04 71.92(2) 7_556 . ?
Cu05 Cu02 Cu06 100.27(2) 7_556 . ?
Cu06 Cu02 Cu03 137.38(3) . 7_556 ?
Cu06 Cu02 Cu04 54.68(2) . . ?
O008 Cu02 Cu03 141.75(9) . 7_556 ?
O008 Cu02 Cu04 132.72(9) . . ?
O008 Cu02 Cu05 109.31(8) . 7_556 ?
O008 Cu02 Cu06 79.67(9) . . ?
O008 Cu02 C00F 95.12(13) . . ?
O008 Cu02 C00I 99.84(12) . 7_556 ?
O008 Cu02 C00K 135.45(13) . 7_556 ?
O008 Cu02 C00S 103.60(13) . 7_556 ?
C00F Cu02 Cu03 103.83(10) . 7_556 ?
C00F Cu02 Cu04 47.67(9) . . ?
C00F Cu02 Cu05 50.44(10) . 7_556 ?
C00F Cu02 Cu06 49.87(10) . . ?
C00F Cu02 C00I 99.64(13) . 7_556 ?
C00F Cu02 C00S 137.13(14) . 7_556 ?
C00I Cu02 Cu03 44.78(10) 7_556 7_556 ?
C00I Cu02 Cu04 112.68(9) 7_556 . ?
C00I Cu02 Cu05 50.06(9) 7_556 7_556 ?
C00I Cu02 Cu06 148.84(9) 7_556 . ?
C00K Cu02 Cu03 65.02(10) 7_556 7_556 ?
C00K Cu02 Cu04 65.89(10) 7_556 . ?
C00K Cu02 Cu05 115.24(10) 7_556 7_556 ?
C00K Cu02 Cu06 93.10(10) 7_556 . ?
C00K Cu02 C00F 113.53(14) 7_556 . ?
C00K Cu02 C00I 107.56(14) 7_556 7_556 ?
C00K Cu02 C00S 32.88(15) 7_556 7_556 ?
C00S Cu02 Cu03 84.67(11) 7_556 7_556 ?
C00S Cu02 Cu04 93.52(11) 7_556 . ?
C00S Cu02 Cu05 145.39(11) 7_556 7_556 ?
C00S Cu02 Cu06 95.81(11) 7_556 . ?
C00S Cu02 C00I 114.28(15) 7_556 7_556 ?
Cu01 Cu03 Cu02 93.03(2) . 7_556 ?
Cu01 Cu03 Cu05 59.805(19) . . ?
Cu01 Cu03 Cu1 90.90(5) . . ?
Cu02 Cu03 Cu05 55.851(18) 7_556 . ?
Cu04 Cu03 Cu01 60.74(2) . . ?
Cu04 Cu03 Cu02 80.78(2) . 7_556 ?
Cu04 Cu03 Cu05 100.59(2) . . ?
Cu04 Cu03 Cu1 151.32(5) . . ?
N00C Cu03 Cu01 151.02(10) 6_566 . ?
N00C Cu03 Cu02 109.23(11) 6_566 7_556 ?
N00C Cu03 Cu04 103.72(9) 6_566 . ?
N00C Cu03 Cu05 148.73(10) 6_566 . ?
N00C Cu03 Cu1 103.72(10) 6_566 . ?
C00G Cu03 Cu01 50.36(11) . . ?
C00G Cu03 Cu02 134.10(11) . 7_556 ?
C00G Cu03 Cu04 58.54(11) . . ?
C00G Cu03 Cu05 108.50(11) . . ?
C00G Cu03 N00C 100.90(15) . 6_566 ?
C00G Cu03 Cu1 107.83(11) . . ?
C00I Cu03 Cu01 107.52(11) . . ?
C00I Cu03 Cu02 54.71(11) . 7_556 ?
C00I Cu03 Cu04 134.31(11) . . ?
C00I Cu03 Cu05 48.16(11) . . ?
C00I Cu03 N00C 100.58(14) . 6_566 ?
C00I Cu03 C00G 150.05(15) . . ?
C00I Cu03 Cu1 46.39(12) . . ?
Cu1 Cu03 Cu02 97.86(5) . 7_556 ?
Cu1 Cu03 Cu05 57.47(5) . . ?
Cu01 Cu04 Cu01 123.08(2) . 7_556 ?
Cu01 Cu04 Cu02 80.40(2) . . ?
Cu02 Cu04 Cu01 90.73(2) . 7_556 ?
Cu03 Cu04 Cu01 116.90(3) . 7_556 ?
Cu03 Cu04 Cu01 60.996(19) . . ?
Cu03 Cu04 Cu02 140.34(3) . . ?
Cu03 Cu04 Cu04 89.38(3) . 7_556 ?
Cu04 Cu04 Cu01 59.05(2) 7_556 7_556 ?
Cu04 Cu04 Cu01 64.03(2) 7_556 . ?
Cu04 Cu04 Cu02 80.97(3) 7_556 . ?
Cu06 Cu04 Cu01 145.10(3) . 7_556 ?
Cu06 Cu04 Cu01 74.66(2) . . ?
Cu06 Cu04 Cu02 60.79(2) . . ?
Cu06 Cu04 Cu03 97.94(3) . . ?
Cu06 Cu04 Cu04 127.52(4) . 7_556 ?
C00F Cu04 Cu01 93.48(11) . 7_556 ?
C00F Cu04 Cu01 120.78(11) . . ?
C00F Cu04 Cu02 51.69(11) . . ?
C00F Cu04 Cu03 142.87(11) . . ?
C00F Cu04 Cu04 126.08(12) . 7_556 ?
C00F Cu04 Cu06 53.68(11) . . ?
C00F Cu04 C00G 102.72(14) . . ?
C00G Cu04 Cu01 48.76(9) . . ?
C00G Cu04 Cu01 163.72(10) . 7_556 ?
C00G Cu04 Cu02 100.48(10) . . ?
C00G Cu04 Cu03 47.63(9) . . ?
C00G Cu04 Cu04 110.81(9) . 7_556 ?
C00G Cu04 Cu06 50.90(9) . . ?
C00K Cu04 Cu01 112.83(10) . . ?
C00K Cu04 Cu01 48.44(11) . 7_556 ?
C00K Cu04 Cu02 138.44(12) . . ?
C00K Cu04 Cu03 71.15(11) . . ?
C00K Cu04 Cu04 71.66(11) . 7_556 ?
C00K Cu04 Cu06 158.86(12) . . ?
C00K Cu04 C00F 125.90(15) . . ?
C00K Cu04 C00G 118.06(14) . . ?
Cu01 Cu05 Cu03 57.479(19) . . ?
Cu02 Cu05 Cu01 95.07(2) 7_556 . ?
Cu02 Cu05 Cu03 61.30(2) 7_556 . ?
Cu02 Cu05 Cu1 103.42(5) 7_556 . ?
O009 Cu05 Cu01 86.17(8) . . ?
O009 Cu05 Cu02 166.28(9) . 7_556 ?
O009 Cu05 Cu03 108.82(9) . . ?
O009 Cu05 C00F 139.40(14) . 7_556 ?
O009 Cu05 C00I 109.36(13) . . ?
O009 Cu05 C00P 110.5(6) . 7_556 ?
O009 Cu05 Cu1 62.87(10) . . ?
O009 Cu05 C4 106.28(19) . 7_556 ?
C00F Cu05 Cu01 94.68(10) 7_556 . ?
C00F Cu05 Cu02 54.20(10) 7_556 7_556 ?
C00F Cu05 Cu03 105.56(10) 7_556 . ?
C00F Cu05 C00I 110.15(14) 7_556 . ?
C00F Cu05 C00P 33.1(5) 7_556 7_556 ?
C00F Cu05 Cu1 157.32(12) 7_556 . ?
C00F Cu05 C4 34.66(19) 7_556 7_556 ?
C00I Cu05 Cu01 101.76(11) . . ?
C00I Cu05 Cu02 56.99(10) . 7_556 ?
C00I Cu05 Cu03 44.68(10) . . ?
C00I Cu05 C00P 128.0(8) . 7_556 ?
C00I Cu05 Cu1 47.18(11) . . ?
C00I Cu05 C4 135.9(2) . 7_556 ?
C00P Cu05 Cu01 112.9(8) 7_556 . ?
C00P Cu05 Cu02 81.7(6) 7_556 7_556 ?
C00P Cu05 Cu03 138.6(5) 7_556 . ?
C00P Cu05 Cu1 155.5(7) 7_556 . ?
Cu1 Cu05 Cu01 90.75(5) . . ?
Cu1 Cu05 Cu03 59.57(5) . . ?
C4 Cu05 Cu01 105.7(2) 7_556 . ?
C4 Cu05 Cu03 139.26(16) 7_556 . ?
Cu04 Cu06 Cu02 64.53(2) . . ?
O00B Cu06 Cu02 89.68(10) . . ?
O00B Cu06 Cu04 150.84(9) . . ?
O00B Cu06 C00F 101.58(13) . . ?
O00B Cu06 C00G 147.97(14) . . ?
O00B Cu06 C00O 113.35(15) . . ?
C00F Cu06 Cu02 53.23(11) . . ?
C00F Cu06 Cu04 52.70(10) . . ?
C00G Cu06 Cu02 110.39(11) . . ?
C00G Cu06 Cu04 59.85(11) . . ?
C00G Cu06 C00F 110.42(15) . . ?
C00O Cu06 Cu02 135.05(12) . . ?
C00O Cu06 Cu04 95.15(12) . . ?
C00O Cu06 C00F 143.01(16) . . ?
C00O Cu06 C00G 35.34(16) . . ?
C00Q O008 Cu02 122.1(3) . . ?
C00H O009 Cu05 117.9(2) . . ?
C00H O00A Cu01 128.1(3) . . ?
C00Q O00B Cu06 117.5(3) . . ?
C00W N00C Cu03 122.2(3) . 6_565 ?
C00W N00C C00Z 117.3(3) . . ?
C00Z N00C Cu03 119.4(3) . 6_565 ?
C00N C00E H00E 119.8 . . ?
C00N C00E C00X 120.5(4) . . ?
C00X C00E H00E 119.8 . . ?
Cu04 C00F Cu02 80.64(13) . . ?
Cu04 C00F Cu05 99.06(17) . 7_556 ?
Cu04 C00F Cu06 73.63(12) . . ?
Cu05 C00F Cu02 75.35(13) 7_556 . ?
Cu05 C00F Cu06 152.1(2) 7_556 . ?
Cu06 C00F Cu02 76.90(12) . . ?
C00P C00F Cu02 134.7(16) . . ?
C00P C00F Cu04 141.6(15) . . ?
C00P C00F Cu05 80.8(15) . 7_556 ?
C00P C00F Cu06 121.8(15) . . ?
C4 C00F Cu02 141.2(5) . . ?
C4 C00F Cu04 127.2(5) . . ?
C4 C00F Cu06 132.2(5) . . ?
Cu01 C00G Cu04 74.63(12) . . ?
Cu03 C00G Cu01 81.86(14) . . ?
Cu03 C00G Cu04 73.83(13) . . ?
Cu03 C00G Cu06 141.6(2) . . ?
Cu06 C00G Cu01 98.03(15) . . ?
Cu06 C00G Cu04 69.25(11) . . ?
C00O C00G Cu01 114.2(3) . . ?
C00O C00G Cu03 143.2(3) . . ?
C00O C00G Cu04 140.8(3) . . ?
C00O C00G Cu06 71.7(2) . . ?
O009 C00H C00N 117.6(3) . . ?
O00A C00H O009 126.0(3) . . ?
O00A C00H C00N 116.4(3) . . ?
Cu03 C00I Cu02 80.51(12) . 7_556 ?
Cu03 C00I Cu05 87.16(14) . . ?
Cu05 C00I Cu02 72.95(12) . 7_556 ?
C00J C00I Cu02 117.9(3) . 7_556 ?
C00J C00I Cu03 153.6(3) . . ?
C00J C00I Cu05 115.4(3) . . ?
C00J C00I Cu1 83.2(3) . . ?
Cu1 C00I Cu02 152.1(2) . 7_556 ?
Cu1 C00I Cu03 87.03(17) . . ?
Cu1 C00I Cu05 81.59(14) . . ?
C00I C00J C00T 177.5(4) . . ?
C00I C00J Cu1 63.5(3) . . ?
C00T C00J Cu1 119.0(3) . . ?
Cu01 C00K Cu02 110.82(17) 7_556 7_556 ?
Cu04 C00K Cu01 86.98(15) . 7_556 ?
Cu04 C00K Cu02 115.25(16) . 7_556 ?
C00S C00K Cu01 98.4(3) . 7_556 ?
C00S C00K Cu02 76.4(2) . 7_556 ?
C00S C00K Cu04 164.6(3) . . ?
C00E C00N C00H 120.2(4) . . ?
C00R C00N C00E 119.8(4) . . ?
C00R C00N C00H 119.9(4) . . ?
C00G C00O Cu06 73.0(2) . . ?
C00G C00O C012 160.5(4) . . ?
C012 C00O Cu06 126.4(3) . . ?
C00F C00P Cu05 66.1(12) . 7_556 ?
C00F C00P C01C 170(3) . . ?
C01C C00P Cu05 123.0(18) . 7_556 ?
O008 C00Q C015 115.9(4) . . ?
O00B C00Q O008 130.5(4) . . ?
O00B C00Q C015 113.6(4) . . ?
C00N C00R H00R 119.5 . . ?
C00N C00R C014 121.1(4) . . ?
C014 C00R H00R 119.5 . . ?
C00K C00S Cu02 70.7(2) . 7_556 ?
C00K C00S C011 165.4(4) . . ?
C011 C00S Cu02 123.6(3) . 7_556 ?
C00J C00T C013 109.3(4) . . ?
C00J C00T C019 109.6(4) . . ?
C00J C00T C01A 107.9(4) . . ?
C013 C00T C019 109.1(4) . . ?
C013 C00T C01A 111.0(4) . . ?
C019 C00T C01A 109.9(5) . . ?
C00V C00U H00U 120.3 . . ?
C00W C00U H00U 120.3 . . ?
C00W C00U C00V 119.5(4) . . ?
C00U C00V C00X 122.0(4) . . ?
C00Y C00V C00U 116.9(4) . . ?
C00Y C00V C00X 121.1(4) . . ?
N00C C00W C00U 123.9(4) . . ?
N00C C00W H00W 118.1 . . ?
C00U C00W H00W 118.1 . . ?
C00E C00X C00V 120.8(4) . . ?
C010 C00X C00E 118.9(4) . . ?
C010 C00X C00V 120.2(4) . . ?
C00V C00Y H00Y 120.3 . . ?
C00Z C00Y C00V 119.4(4) . . ?
C00Z C00Y H00Y 120.3 . . ?
N00C C00Z C00Y 122.8(4) . . ?
N00C C00Z H00Z 118.6 . . ?
C00Y C00Z H00Z 118.6 . . ?
C00X C010 H010 120.2 . . ?
C014 C010 C00X 119.6(4) . . ?
C014 C010 H010 120.2 . . ?
C00S C011 C016 110.6(4) . . ?
C00S C011 C017 107.4(4) . . ?
C00S C011 C018 109.2(4) . . ?
C016 C011 C017 108.5(4) . . ?
C016 C011 C018 110.7(4) . . ?
C018 C011 C017 110.4(5) . . ?
C00O C012 C01B 109.3(4) . . ?
C00O C012 C01D 108.7(5) . . ?
C00O C012 C01E 108.2(5) . . ?
C01B C012 C01E 106.9(6) . . ?
C01D C012 C01B 113.7(6) . . ?
C01D C012 C01E 110.0(6) . . ?
C00T C013 H01A 109.5 . . ?
C00T C013 H01B 109.5 . . ?
C00T C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00R C014 C010 120.0(4) . . ?
C00R C014 H014 120.0 . . ?
C010 C014 H014 120.0 . . ?
F00D C015 F00L 104.9(19) . . ?
F00D C015 C00Q 114.3(16) . . ?
F00L C015 C00Q 110.2(15) . . ?
F00M C015 F00D 110(2) . . ?
F00M C015 F00L 109(2) . . ?
F00M C015 C00Q 109.0(17) . . ?
F00N C015 C00Q 112.5(4) . . ?
F00N C015 F2 109.0(6) . . ?
F00N C015 F00E 107.9(5) . . ?
F2 C015 C00Q 109.1(4) . . ?
F00E C015 C00Q 112.7(5) . . ?
F00E C015 F2 105.4(5) . . ?
C011 C016 H01D 109.5 . . ?
C011 C016 H01E 109.5 . . ?
C011 C016 H01F 109.5 . . ?
H01D C016 H01E 109.5 . . ?
H01D C016 H01F 109.5 . . ?
H01E C016 H01F 109.5 . . ?
C011 C017 H01G 109.5 . . ?
C011 C017 H01H 109.5 . . ?
C011 C017 H01I 109.5 . . ?
H01G C017 H01H 109.5 . . ?
H01G C017 H01I 109.5 . . ?
H01H C017 H01I 109.5 . . ?
C011 C018 H01J 109.5 . . ?
C011 C018 H01K 109.5 . . ?
C011 C018 H01L 109.5 . . ?
H01J C018 H01K 109.5 . . ?
H01J C018 H01L 109.5 . . ?
H01K C018 H01L 109.5 . . ?
C00T C019 H01M 109.5 . . ?
C00T C019 H01N 109.5 . . ?
C00T C019 H01O 109.5 . . ?
H01M C019 H01N 109.5 . . ?
H01M C019 H01O 109.5 . . ?
H01N C019 H01O 109.5 . . ?
C00T C01A H01P 109.5 . . ?
C00T C01A H01Q 109.5 . . ?
C00T C01A H01R 109.5 . . ?
H01P C01A H01Q 109.5 . . ?
H01P C01A H01R 109.5 . . ?
H01Q C01A H01R 109.5 . . ?
C012 C01B H01S 109.5 . . ?
C012 C01B H01T 109.5 . . ?
C012 C01B H01U 109.5 . . ?
H01S C01B H01T 109.5 . . ?
H01S C01B H01U 109.5 . . ?
H01T C01B H01U 109.5 . . ?
C00P C01C C01F 106.0(17) . . ?
C00P C01C C01H 108.5(18) . . ?
C00P C01C C01I 110.8(18) . . ?
C01F C01C C01H 108.6(18) . . ?
C01F C01C C01I 113.9(18) . . ?
C01I C01C C01H 108.8(17) . . ?
C012 C01D H01V 109.5 . . ?
C012 C01D H01W 109.5 . . ?
C012 C01D H01X 109.5 . . ?
H01V C01D H01W 109.5 . . ?
H01V C01D H01X 109.5 . . ?
H01W C01D H01X 109.5 . . ?
C012 C01E H01Y 109.5 . . ?
C012 C01E H 109.5 . . ?
C012 C01E HA 109.5 . . ?
H01Y C01E H 109.5 . . ?
H01Y C01E HA 109.5 . . ?
H C01E HA 109.5 . . ?
C01C C01F H01Z 109.5 . . ?
C01C C01F HB 109.5 . . ?
C01C C01F HC 109.5 . . ?
H01Z C01F HB 109.5 . . ?
H01Z C01F HC 109.5 . . ?
HB C01F HC 109.5 . . ?
C01C C01H H01 109.5 . . ?
C01C C01H HD 109.5 . . ?
C01C C01H HE 109.5 . . ?
H01 C01H HD 109.5 . . ?
H01 C01H HE 109.5 . . ?
HD C01H HE 109.5 . . ?
C01C C01I H1 109.5 . . ?
C01C C01I HF 109.5 . . ?
C01C C01I HG 109.5 . . ?
H1 C01I HF 109.5 . . ?
H1 C01I HG 109.5 . . ?
HF C01I HG 109.5 . . ?
Cu05 Cu1 Cu03 62.97(5) . . ?
C00I Cu1 Cu03 46.58(12) . . ?
C00I Cu1 Cu05 51.22(12) . . ?
C00I Cu1 C00J 33.36(15) . . ?
C00J Cu1 Cu03 77.83(12) . . ?
C00J Cu1 Cu05 70.82(12) . . ?
O4 Cu1 Cu03 121.4(3) . . ?
O4 Cu1 Cu05 133.8(3) . . ?
O4 Cu1 C00I 166.6(3) . . ?
O4 Cu1 C00J 152.6(3) . . ?
C2 O4 Cu1 114.6(7) . . ?
O1 C2 O4 122.8(9) . . ?
O1 C2 C5 121.7(8) . . ?
O4 C2 C5 115.5(7) . . ?
F1 C5 C2 114.1(9) . . ?
F1 C5 F3 98.8(11) . . ?
F3 C5 C2 108.4(9) . . ?
F4 C5 F1 109.0(12) . . ?
F4 C5 C2 124.8(12) . . ?
F4 C5 F3 96.8(14) . . ?
H2 C01J HH 109.5 . . ?
H2 C01J HI 109.5 . . ?
HH C01J HI 109.5 . . ?
C3 C01J H2 109.5 . . ?
C3 C01J HH 109.5 . . ?
C3 C01J HI 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C3 C1 H1A 109.5 . . ?
C3 C1 H1B 109.5 . . ?
C3 C1 H1C 109.5 . . ?
C1 C3 C01J 108.3(7) . . ?
C01G C3 C01J 106.5(7) . . ?
C01G C3 C1 115.7(8) . . ?
C4 C3 C01J 107.2(7) . . ?
C4 C3 C1 110.7(6) . . ?
C4 C3 C01G 107.9(6) . . ?
C3 C01G H3 109.5 . . ?
C3 C01G HJ 109.5 . . ?
C3 C01G HK 109.5 . . ?
H3 C01G HJ 109.5 . . ?
H3 C01G HK 109.5 . . ?
HJ C01G HK 109.5 . . ?
C00F C4 Cu05 71.5(4) . 7_556 ?
C00F C4 C3 159.0(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
Cu01 O00A C00H O009 -11.8(7) . . . . ?
Cu01 O00A C00H C00N 170.0(3) . . . . ?
Cu01 C00G C00O Cu06 -90.7(2) . . . . ?
Cu01 C00G C00O C012 93.3(14) . . . . ?
Cu01 C00K C00S Cu02 -109.51(17) 7_556 . . 7_556 ?
Cu01 C00K C00S C011 81.2(18) 7_556 . . . ?
Cu02 O008 C00Q O00B -10.2(6) . . . . ?
Cu02 O008 C00Q C015 167.9(3) . . . . ?
Cu02 C00F C00P Cu05 -58.7(16) . . . 7_556 ?
Cu02 C00F C4 Cu05 -38.8(7) . . . 7_556 ?
Cu02 C00F C4 C3 137.3(18) . . . . ?
Cu02 C00I C00J Cu1 -160.6(3) 7_556 . . . ?
Cu02 C00K C00S C011 -169.3(18) 7_556 . . . ?
Cu02 C00S C011 C016 71.1(5) 7_556 . . . ?
Cu02 C00S C011 C017 -170.7(4) 7_556 . . . ?
Cu02 C00S C011 C018 -50.9(6) 7_556 . . . ?
Cu03 N00C C00W C00U -167.5(4) 6_565 . . . ?
Cu03 N00C C00Z C00Y 165.5(4) 6_565 . . . ?
Cu03 C00G C00O Cu06 159.2(5) . . . . ?
Cu03 C00G C00O C012 -16.7(17) . . . . ?
Cu03 C00I C00J Cu1 69.0(7) . . . . ?
Cu03 Cu1 O4 C2 171.7(4) . . . . ?
Cu04 C00F C00P Cu05 93(2) . . . 7_556 ?
Cu04 C00F C4 Cu05 89.2(4) . . . 7_556 ?
Cu04 C00F C4 C3 -95(2) . . . . ?
Cu04 C00G C00O Cu06 4.6(4) . . . . ?
Cu04 C00G C00O C012 -171.4(11) . . . . ?
Cu04 C00K C00S Cu02 140.9(12) . . . 7_556 ?
Cu04 C00K C00S C011 -28(3) . . . . ?
Cu05 O009 C00H O00A -6.2(6) . . . . ?
Cu05 O009 C00H C00N 172.0(3) . . . . ?
Cu05 C00F C4 C3 176(2) 7_556 . . . ?
Cu05 C00I C00J Cu1 -77.3(2) . . . . ?
Cu05 C00P C01C C01F 171(2) 7_556 . . . ?
Cu05 C00P C01C C01H 54(3) 7_556 . . . ?
Cu05 C00P C01C C01I -65(3) 7_556 . . . ?
Cu05 Cu1 O4 C2 90.5(6) . . . . ?
Cu06 O00B C00Q O008 8.4(6) . . . . ?
Cu06 O00B C00Q C015 -169.7(3) . . . . ?
Cu06 C00F C00P Cu05 -162.5(8) . . . 7_556 ?
Cu06 C00F C4 Cu05 -168.6(4) . . . 7_556 ?
Cu06 C00F C4 C3 8(2) . . . . ?
Cu06 C00G C00O C012 -176.0(14) . . . . ?
Cu06 C00O C012 C01B -43.6(7) . . . . ?
Cu06 C00O C012 C01D -168.2(5) . . . . ?
Cu06 C00O C012 C01E 72.3(6) . . . . ?
O008 C00Q C015 F00D -50(2) . . . . ?
O008 C00Q C015 F00L -167.7(17) . . . . ?
O008 C00Q C015 F00M 73(2) . . . . ?
O008 C00Q C015 F00N 141.3(6) . . . . ?
O008 C00Q C015 F2 -97.6(6) . . . . ?
O008 C00Q C015 F00E 19.1(6) . . . . ?
O009 C00H C00N C00E -0.6(6) . . . . ?
O009 C00H C00N C00R -178.7(4) . . . . ?
O00A C00H C00N C00E 177.8(4) . . . . ?
O00A C00H C00N C00R -0.3(6) . . . . ?
O00B C00Q C015 F00D 129(2) . . . . ?
O00B C00Q C015 F00L 10.7(18) . . . . ?
O00B C00Q C015 F00M -108(2) . . . . ?
O00B C00Q C015 F00N -40.3(7) . . . . ?
O00B C00Q C015 F2 80.8(6) . . . . ?
O00B C00Q C015 F00E -162.5(4) . . . . ?
C00E C00N C00R C014 0.5(7) . . . . ?
C00E C00X C010 C014 -1.2(7) . . . . ?
C00G C00O C012 C01B 131.6(13) . . . . ?
C00G C00O C012 C01D 7.0(16) . . . . ?
C00G C00O C012 C01E -112.4(14) . . . . ?
C00H C00N C00R C014 178.7(5) . . . . ?
C00I Cu1 O4 C2 -163.5(10) . . . . ?
C00J Cu1 O4 C2 -58.4(10) . . . . ?
C00K C00S C011 C016 -121.0(17) . . . . ?
C00K C00S C011 C017 -3(2) . . . . ?
C00K C00S C011 C018 116.9(17) . . . . ?
C00N C00E C00X C00V -179.1(4) . . . . ?
C00N C00E C00X C010 3.2(7) . . . . ?
C00N C00R C014 C010 1.5(8) . . . . ?
C00U C00V C00X C00E -141.7(5) . . . . ?
C00U C00V C00X C010 35.9(7) . . . . ?
C00U C00V C00Y C00Z 2.9(7) . . . . ?
C00V C00U C00W N00C 3.6(7) . . . . ?
C00V C00X C010 C014 -178.9(5) . . . . ?
C00V C00Y C00Z N00C 1.0(8) . . . . ?
C00W N00C C00Z C00Y -2.6(7) . . . . ?
C00W C00U C00V C00X 173.9(4) . . . . ?
C00W C00U C00V C00Y -5.1(7) . . . . ?
C00X C00E C00N C00H 179.0(4) . . . . ?
C00X C00E C00N C00R -2.9(7) . . . . ?
C00X C00V C00Y C00Z -176.1(5) . . . . ?
C00X C010 C014 C00R -1.2(8) . . . . ?
C00Y C00V C00X C00E 37.2(7) . . . . ?
C00Y C00V C00X C010 -145.1(5) . . . . ?
C00Z N00C C00W C00U 0.3(7) . . . . ?
Cu1 C00J C00T C013 -37.6(5) . . . . ?
Cu1 C00J C00T C019 -157.1(4) . . . . ?
Cu1 C00J C00T C01A 83.2(5) . . . . ?
Cu1 O4 C2 O1 2.1(7) . . . . ?
Cu1 O4 C2 C5 -177.9(7) . . . . ?
O1 C2 C5 F1 130.5(11) . . . . ?
O1 C2 C5 F3 -120.4(10) . . . . ?
O1 C2 C5 F4 -7.8(17) . . . . ?
O4 C2 C5 F1 -49.5(11) . . . . ?
O4 C2 C5 F3 59.6(10) . . . . ?
O4 C2 C5 F4 172.2(17) . . . . ?
C01J C3 C4 Cu05 -73.4(8) . . . 7_556 ?
C01J C3 C4 C00F 111(2) . . . . ?
C1 C3 C4 Cu05 44.6(11) . . . 7_556 ?
C1 C3 C4 C00F -130.7(19) . . . . ?
C01G C3 C4 Cu05 172.1(7) . . . 7_556 ?
C01G C3 C4 C00F -3(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.474
_oxdiff_exptl_absorpt_empirical_full_min 0.644
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 2362324'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H45 Cu6 F6 N O4'
_chemical_formula_sum            'C41 H45 Cu6 F6 N O4'
_chemical_formula_weight         1111.02
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.3217(5)
_cell_length_b                   14.0632(5)
_cell_length_c                   14.6193(6)
_cell_angle_alpha                62.3950(10)
_cell_angle_beta                 81.8880(10)
_cell_angle_gamma                64.9420(10)
_cell_volume                     2193.45(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9822
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.75
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.759
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.6227
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1318 before and 0.0666 after correction.
The Ratio of minimum to maximum transmission is 0.8357.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1116
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.765
_diffrn_reflns_Laue_measured_fraction_max 0.756
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20313
_diffrn_reflns_point_group_measured_fraction_full 0.765
_diffrn_reflns_point_group_measured_fraction_max 0.756
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         1.576
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.765
_diffrn_measured_fraction_theta_max 0.756
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ARINAX MD2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5835
_reflns_number_total             6083
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.997
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         6083
_refine_ls_number_restraints     206
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1045P)²+4.6818P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1447
_refine_ls_wR_factor_ref         0.1462
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 = C3-C12
 1.54 with sigma of 0.02
 F45-C39 = F43-C39 = F40-C39
 1.35 with sigma of 0.01
 C3-C13 = C3-C14
 1.55 with sigma of 0.02
 C2-C12
 2.56 with sigma of 0.04
 C2-C13 = C2-C14
 2.52 with sigma of 0.04
 C3-C12 \\sim C3-C13 \\sim C3-C14 \\sim C3-C2
 with sigma of 0.02
 C12-C13 \\sim C12-C14 \\sim C13-C14
 with sigma of 0.04
 C2-C12 \\sim C2-C13 \\sim C2-C14
 with sigma of 0.04
3. Rigid bond restraints
 O30, O34, F36, F38, F37, C33, C32, H32, C31, C35, C39, F40, F43, F45, F42,
 F41, F44
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C27, C2, C3, C12, C13, C14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C2 \\sim C3 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(F40) \\sim Ueq, Uanis(F45) \\sim Ueq, Uanis(F43) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(F44) \\sim Ueq, Uanis(F41) \\sim Ueq, Uanis(F42) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(Cu29) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C27) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
5. Rigid body (RIGU) restrains
 C2, C3, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(F42)=Sof(F41)=Sof(F44)=1-FVAR(1)
 Sof(F40)=Sof(F43)=Sof(F45)=FVAR(1)
7.a Me refined with riding coordinates:
 C59(H59A,H59B,H59C), C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C), C19(H19A,H19B,H19C), C61(H61A,H61B,H61C), C60(H60A,H60B,H60C), C21(H21A,
 H21B,H21C), C20(H20A,H20B,H20C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C14(H14A,H14B,H14C)
7.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C23(H23), C9(H9), C8(H8), C25(H25), C24(H24), C26(H26),
 C32(H32)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu15 Cu 0.49854(4) -0.08628(4) 0.97724(4) 0.01238(18) Uani 1 1 d . . . . .
Cu13 Cu 0.79564(4) -0.16159(4) 0.96596(4) 0.01465(18) Uani 1 1 d . . . . .
Cu2 Cu 0.40189(4) 0.14122(4) 0.85618(4) 0.01314(18) Uani 1 1 d . . . . .
Cu1 Cu 0.61486(4) 0.04000(4) 0.87045(4) 0.01460(18) Uani 1 1 d . . . . .
Cu29 Cu 0.64001(4) -0.03142(4) 0.74133(4) 0.01611(18) Uani 1 1 d . U . . .
Cu14 Cu 0.71846(4) -0.00550(4) 1.04697(4) 0.01603(18) Uani 1 1 d . . . . .
O12 O 0.9137(3) -0.2521(3) 1.0823(2) 0.0184(7) Uani 1 1 d . . . . .
O22 O 0.8326(3) -0.1248(2) 1.1503(2) 0.0179(6) Uani 1 1 d . . . . .
O30 O 0.6198(3) 0.1362(3) 0.5819(3) 0.0284(8) Uani 1 1 d . U . . .
O34 O 0.7290(3) -0.1171(3) 0.6604(2) 0.0221(7) Uani 1 1 d . U . . .
F36 F 0.9694(3) -0.1608(3) 0.5245(3) 0.0530(10) Uani 1 1 d . U . . .
N3 N 1.3248(3) -0.7240(3) 1.7143(3) 0.0186(8) Uani 1 1 d . . . . .
F38 F 0.9399(3) -0.2759(3) 0.6727(3) 0.0661(13) Uani 1 1 d . U . . .
F37 F 0.8514(3) -0.2322(4) 0.5392(4) 0.0616(11) Uani 1 1 d . U . . .
C56 C 0.3434(4) 0.2104(4) 0.9532(3) 0.0147(9) Uani 1 1 d . . . . .
C27 C 0.4932(4) 0.0106(4) 0.8173(3) 0.0157(9) Uani 1 1 d . U . . .
C6 C 1.1985(4) -0.5516(4) 1.5250(3) 0.0171(9) Uani 1 1 d . . . . .
C47 C 0.8627(4) -0.0674(3) 0.8332(3) 0.0121(9) Uani 1 1 d . . . . .
C7 C 1.1265(4) -0.4643(4) 1.4266(3) 0.0152(9) Uani 1 1 d . . . . .
C11 C 0.9061(4) -0.2209(4) 1.1515(3) 0.0166(9) Uani 1 1 d . . . . .
C5 C 1.1680(4) -0.5440(4) 1.6182(3) 0.0187(9) Uani 1 1 d . . . . .
H5 H 1.104691 -0.481319 1.619001 0.022 Uiso 1 1 calc R U . . .
C4 C 1.2322(4) -0.6296(4) 1.7083(3) 0.0175(9) Uani 1 1 d . . . . .
H4 H 1.210496 -0.622166 1.768845 0.021 Uiso 1 1 calc R U . . .
C23 C 1.0631(4) -0.4121(4) 1.2558(3) 0.0186(9) Uani 1 1 d . . . . .
H23 H 1.068497 -0.431434 1.201990 0.022 Uiso 1 1 calc R U . . .
C46 C 0.7627(4) -0.0375(4) 0.8139(3) 0.0173(10) Uani 1 1 d . . . . .
C57 C 0.2877(4) 0.2910(4) 0.9764(3) 0.0188(9) Uani 1 1 d . . . . .
C10 C 0.9863(4) -0.3027(4) 1.2454(3) 0.0148(9) Uani 1 1 d . . . . .
C9 C 0.9814(4) -0.2729(4) 1.3249(3) 0.0177(9) Uani 1 1 d . . . . .
H9 H 0.931083 -0.199418 1.318152 0.021 Uiso 1 1 calc R U . . .
C8 C 1.0513(4) -0.3527(4) 1.4146(3) 0.0171(9) Uani 1 1 d . . . . .
H8 H 1.047958 -0.331638 1.466967 0.021 Uiso 1 1 calc R U . . .
C25 C 1.2981(4) -0.6455(4) 1.5299(3) 0.0242(11) Uani 1 1 d . . . . .
H25 H 1.324930 -0.652165 1.469878 0.029 Uiso 1 1 calc R U . . .
C24 C 1.1321(4) -0.4931(4) 1.3459(3) 0.0190(9) Uani 1 1 d . . . . .
H24 H 1.181956 -0.566652 1.352355 0.023 Uiso 1 1 calc R U . . .
C26 C 1.3564(4) -0.7282(4) 1.6245(3) 0.0248(11) Uani 1 1 d . . . . .
H26 H 1.421489 -0.790464 1.625839 0.030 Uiso 1 1 calc R U . . .
C16 C 0.6227(4) 0.1391(4) 0.9388(3) 0.0162(9) Uani 1 1 d . . . . .
C48 C 0.9782(4) -0.0742(4) 0.8251(3) 0.0178(9) Uani 1 1 d . . . . .
C33 C 0.7953(4) -0.0849(4) 0.5947(3) 0.0185(9) Uani 1 1 d . U . . .
C17 C 0.6198(4) 0.2269(4) 0.8618(4) 0.0211(10) Uani 1 1 d . . . . .
C58 C 0.2317(4) 0.3980(4) 0.9939(4) 0.0270(11) Uani 1 1 d . . . . .
C32 C 0.7915(4) 0.0276(4) 0.5324(3) 0.0243(10) Uani 1 1 d . U . . .
H32 H 0.850206 0.035648 0.491351 0.029 Uiso 1 1 calc R U . . .
C59 C 0.1272(5) 0.4830(4) 0.9188(4) 0.0391(14) Uani 1 1 d . . . . .
H59A H 0.090279 0.552136 0.929140 0.059 Uiso 1 1 calc R U . . .
H59B H 0.148365 0.504644 0.848787 0.059 Uiso 1 1 calc R U . . .
H59C H 0.077813 0.445032 0.931600 0.059 Uiso 1 1 calc R U . . .
C49 C 0.9941(4) -0.0019(4) 0.7116(4) 0.0252(10) Uani 1 1 d . . . . .
H49A H 1.068254 -0.005583 0.705407 0.038 Uiso 1 1 calc R U . . .
H49B H 0.982405 -0.033279 0.670046 0.038 Uiso 1 1 calc R U . . .
H49C H 0.941725 0.078413 0.688259 0.038 Uiso 1 1 calc R U . . .
C18 C 0.6180(5) 0.3334(5) 0.7678(5) 0.0387(14) Uani 1 1 d . . . . .
C31 C 0.7021(4) 0.1296(4) 0.5292(3) 0.0248(10) Uani 1 1 d . U . . .
C35 C 0.8909(5) -0.1882(4) 0.5830(4) 0.0323(12) Uani 1 1 d . U . . .
C51 C 1.0621(4) -0.2040(4) 0.8623(4) 0.0292(11) Uani 1 1 d . . . . .
H51A H 1.136468 -0.208383 0.857105 0.044 Uiso 1 1 calc R U . . .
H51B H 1.051387 -0.249682 0.932952 0.044 Uiso 1 1 calc R U . . .
H51C H 1.050585 -0.234443 0.819785 0.044 Uiso 1 1 calc R U . . .
C39 C 0.7063(5) 0.2478(4) 0.4514(4) 0.0352(12) Uani 1 1 d D U . . .
C50 C 0.9953(5) -0.0253(4) 0.8942(4) 0.0284(11) Uani 1 1 d . . . . .
H50A H 1.069414 -0.029260 0.889623 0.043 Uiso 1 1 calc R U . . .
H50B H 0.942883 0.054924 0.871174 0.043 Uiso 1 1 calc R U . . .
H50C H 0.984177 -0.071309 0.964616 0.043 Uiso 1 1 calc R U . . .
F40 F 0.7980(9) 0.2537(10) 0.4734(11) 0.079(4) Uani 0.531(16) 1 d D U P A 1
C19 C 0.7195(6) 0.2970(6) 0.7095(5) 0.0470(16) Uani 1 1 d . . . . .
H19A H 0.719665 0.364913 0.648329 0.070 Uiso 1 1 calc R U . . .
H19B H 0.785568 0.261864 0.752959 0.070 Uiso 1 1 calc R U . . .
H19C H 0.717380 0.241135 0.690250 0.070 Uiso 1 1 calc R U . . .
C61 C 0.1964(5) 0.3637(5) 1.1047(4) 0.0398(14) Uani 1 1 d . . . . .
H61A H 0.160550 0.432707 1.115374 0.060 Uiso 1 1 calc R U . . .
H61B H 0.145828 0.327467 1.116205 0.060 Uiso 1 1 calc R U . . .
H61C H 0.260762 0.309335 1.152148 0.060 Uiso 1 1 calc R U . . .
F43 F 0.6277(9) 0.3378(6) 0.4667(9) 0.076(4) Uani 0.531(16) 1 d D U P A 1
C60 C 0.3122(6) 0.4566(5) 0.9715(6) 0.0518(17) Uani 1 1 d . . . . .
H60A H 0.277439 0.525520 0.982435 0.078 Uiso 1 1 calc R U . . .
H60B H 0.378040 0.402638 1.017078 0.078 Uiso 1 1 calc R U . . .
H60C H 0.331603 0.478424 0.901063 0.078 Uiso 1 1 calc R U . . .
F45 F 0.6988(14) 0.2687(10) 0.3571(5) 0.078(4) Uani 0.531(16) 1 d D U P A 1
C21 C 0.5140(7) 0.3864(7) 0.6958(6) 0.075(3) Uani 1 1 d . . . . .
H21A H 0.513193 0.455196 0.635161 0.113 Uiso 1 1 calc R U . . .
H21B H 0.515863 0.329498 0.675938 0.113 Uiso 1 1 calc R U . . .
H21C H 0.448375 0.407361 0.731678 0.113 Uiso 1 1 calc R U . . .
C20 C 0.6211(8) 0.4200(6) 0.8003(7) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.619997 0.489186 0.739936 0.110 Uiso 1 1 calc R U . . .
H20B H 0.557593 0.441035 0.838403 0.110 Uiso 1 1 calc R U . . .
H20C H 0.687730 0.384622 0.843159 0.110 Uiso 1 1 calc R U . . .
F42 F 0.6078(8) 0.3210(7) 0.3944(9) 0.070(4) Uani 0.469(16) 1 d . U P A 2
F41 F 0.7318(18) 0.2998(14) 0.4824(8) 0.082(5) Uani 0.469(16) 1 d . U P A 2
F44 F 0.7779(12) 0.2374(8) 0.3730(9) 0.072(4) Uani 0.469(16) 1 d . U P A 2
C2 C 0.4869(4) -0.0359(4) 0.7642(3) 0.0163(9) Uani 1 1 d D U . . .
C3 C 0.4338(4) -0.0754(4) 0.7118(4) 0.0305(11) Uani 1 1 d D U . . .
C12 C 0.4063(10) 0.0153(8) 0.5975(6) 0.097(3) Uani 1 1 d D U . . .
H12A H 0.355484 0.090657 0.592454 0.146 Uiso 1 1 calc R U . . .
H12B H 0.473296 0.020486 0.565969 0.146 Uiso 1 1 calc R U . . .
H12C H 0.372972 -0.008578 0.562441 0.146 Uiso 1 1 calc R U . . .
C13 C 0.3287(6) -0.0828(9) 0.7629(7) 0.077(2) Uani 1 1 d D U . . .
H13A H 0.279902 -0.007985 0.760366 0.115 Uiso 1 1 calc R U . . .
H13B H 0.292599 -0.103482 0.727125 0.115 Uiso 1 1 calc R U . . .
H13C H 0.346975 -0.141513 0.833729 0.115 Uiso 1 1 calc R U . . .
C14 C 0.5135(6) -0.1909(6) 0.7138(7) 0.0613(19) Uani 1 1 d D U . . .
H14A H 0.477828 -0.214100 0.680023 0.092 Uiso 1 1 calc R U . . .
H14B H 0.577861 -0.182458 0.678359 0.092 Uiso 1 1 calc R U . . .
H14C H 0.535563 -0.249855 0.784210 0.092 Uiso 1 1 calc R U . . .


_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
Cu15 Cu15 2.8137(10) 2_657 ?
Cu15 Cu2 2.5665(7) 2_657 ?
Cu15 Cu2 2.6329(7) . ?
Cu15 Cu1 2.6880(7) 2_657 ?
Cu15 Cu1 2.6591(7) . ?
Cu15 Cu14 2.6178(7) 2_657 ?
Cu15 C56 2.087(4) 2_657 ?
Cu15 C27 2.084(4) . ?
Cu15 C16 2.069(4) 2_657 ?
Cu13 Cu1 2.6988(7) . ?
Cu13 Cu14 2.7262(7) . ?
Cu13 O12 2.010(3) . ?
Cu13 C56 2.238(4) 2_657 ?
Cu13 C47 2.110(4) . ?
Cu13 C46 2.052(4) . ?
Cu13 C57 2.298(4) 2_657 ?
Cu2 Cu1 2.5671(7) . ?
Cu2 Cu14 2.7686(7) 2_657 ?
Cu2 N3 2.063(4) 1_464 ?
Cu2 C56 1.972(4) . ?
Cu2 C27 2.015(4) . ?
Cu1 Cu29 2.4448(7) . ?
Cu1 Cu14 2.7750(7) . ?
Cu1 C27 2.150(5) . ?
Cu1 C46 2.075(5) . ?
Cu1 C16 2.097(4) . ?
Cu29 O30 2.368(3) . ?
Cu29 O34 1.993(3) . ?
Cu29 C27 2.103(4) . ?
Cu29 C46 2.022(5) . ?
Cu29 C2 2.043(4) . ?
Cu14 O22 1.883(3) . ?
Cu14 C16 1.912(4) . ?
O12 C11 1.254(5) . ?
O22 C11 1.284(5) . ?
O30 C31 1.243(6) . ?
O34 C33 1.267(6) . ?
F36 C35 1.326(6) . ?
N3 C4 1.352(6) . ?
N3 C26 1.342(6) . ?
F38 C35 1.314(7) . ?
F37 C35 1.345(7) . ?
C56 C57 1.235(6) . ?
C27 C2 1.253(6) . ?
C6 C7 1.501(6) . ?
C6 C5 1.406(6) . ?
C6 C25 1.402(6) . ?
C47 C46 1.247(7) . ?
C47 C48 1.491(7) . ?
C7 C8 1.401(6) . ?
C7 C24 1.398(6) . ?
C11 C10 1.502(6) . ?
C5 H5 0.9300 . ?
C5 C4 1.375(6) . ?
C4 H4 0.9300 . ?
C23 H23 0.9300 . ?
C23 C10 1.388(6) . ?
C23 C24 1.393(6) . ?
C57 C58 1.495(6) . ?
C10 C9 1.392(6) . ?
C9 H9 0.9300 . ?
C9 C8 1.394(6) . ?
C8 H8 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.384(7) . ?
C24 H24 0.9300 . ?
C26 H26 0.9300 . ?
C16 C17 1.215(7) . ?
C48 C49 1.534(6) . ?
C48 C51 1.550(6) . ?
C48 C50 1.543(6) . ?
C33 C32 1.394(7) . ?
C33 C35 1.537(6) . ?
C17 C18 1.484(7) . ?
C58 C59 1.542(7) . ?
C58 C61 1.526(7) . ?
C58 C60 1.529(8) . ?
C32 H32 0.9300 . ?
C32 C31 1.408(7) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C18 C19 1.520(9) . ?
C18 C21 1.547(10) . ?
C18 C20 1.515(10) . ?
C31 C39 1.540(7) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C39 F40 1.349(8) . ?
C39 F43 1.350(7) . ?
C39 F45 1.279(7) . ?
C39 F42 1.358(10) . ?
C39 F41 1.190(12) . ?
C39 F44 1.404(10) . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C2 C3 1.509(6) . ?
C3 C12 1.535(8) . ?
C3 C13 1.511(7) . ?
C3 C14 1.507(7) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 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
Cu2 Cu15 Cu15 56.105(19) . 2_657 ?
Cu2 Cu15 Cu15 58.38(2) 2_657 2_657 ?
Cu2 Cu15 Cu2 114.49(2) 2_657 . ?
Cu2 Cu15 Cu1 86.56(2) . 2_657 ?
Cu2 Cu15 Cu1 88.53(2) 2_657 . ?
Cu2 Cu15 Cu1 58.438(18) 2_657 2_657 ?
Cu2 Cu15 Cu1 58.034(18) . . ?
Cu2 Cu15 Cu14 121.38(2) 2_657 2_657 ?
Cu1 Cu15 Cu15 57.751(19) 2_657 2_657 ?
Cu1 Cu15 Cu15 58.75(2) . 2_657 ?
Cu1 Cu15 Cu1 116.50(2) . 2_657 ?
Cu14 Cu15 Cu15 93.41(2) 2_657 2_657 ?
Cu14 Cu15 Cu2 63.643(19) 2_657 . ?
Cu14 Cu15 Cu1 121.41(2) 2_657 . ?
Cu14 Cu15 Cu1 63.051(19) 2_657 2_657 ?
C56 Cu15 Cu15 95.21(12) 2_657 2_657 ?
C56 Cu15 Cu2 48.82(11) 2_657 2_657 ?
C56 Cu15 Cu2 137.63(12) 2_657 . ?
C56 Cu15 Cu1 104.50(11) 2_657 2_657 ?
C56 Cu15 Cu1 80.97(11) 2_657 . ?
C56 Cu15 Cu14 157.14(11) 2_657 2_657 ?
C27 Cu15 Cu15 95.21(12) . 2_657 ?
C27 Cu15 Cu2 48.88(11) . . ?
C27 Cu15 Cu2 140.74(13) . 2_657 ?
C27 Cu15 Cu1 52.21(13) . . ?
C27 Cu15 Cu1 134.53(11) . 2_657 ?
C27 Cu15 Cu14 85.59(12) . 2_657 ?
C27 Cu15 C56 114.58(16) . 2_657 ?
C16 Cu15 Cu15 107.13(11) 2_657 2_657 ?
C16 Cu15 Cu2 90.75(12) 2_657 2_657 ?
C16 Cu15 Cu2 107.57(12) 2_657 . ?
C16 Cu15 Cu1 163.32(11) 2_657 . ?
C16 Cu15 Cu1 50.26(11) 2_657 2_657 ?
C16 Cu15 Cu14 46.35(12) 2_657 2_657 ?
C16 Cu15 C56 110.79(17) 2_657 2_657 ?
C16 Cu15 C27 126.73(17) 2_657 . ?
Cu1 Cu13 Cu14 61.528(18) . . ?
O12 Cu13 Cu1 144.48(9) . . ?
O12 Cu13 Cu14 83.01(9) . . ?
O12 Cu13 C56 101.66(14) . 2_657 ?
O12 Cu13 C47 106.57(15) . . ?
O12 Cu13 C46 141.03(17) . . ?
O12 Cu13 C57 97.70(14) . 2_657 ?
C56 Cu13 Cu1 77.54(11) 2_657 . ?
C56 Cu13 Cu14 83.23(11) 2_657 . ?
C56 Cu13 C57 31.56(16) 2_657 2_657 ?
C47 Cu13 Cu1 78.75(12) . . ?
C47 Cu13 Cu14 98.73(11) . . ?
C47 Cu13 C56 151.74(16) . 2_657 ?
C47 Cu13 C57 141.34(16) . 2_657 ?
C46 Cu13 Cu1 49.52(13) . . ?
C46 Cu13 Cu14 95.87(12) . . ?
C46 Cu13 C56 116.95(18) . 2_657 ?
C46 Cu13 C47 34.83(19) . . ?
C46 Cu13 C57 117.71(18) . 2_657 ?
C57 Cu13 Cu1 98.56(11) 2_657 . ?
C57 Cu13 Cu14 113.96(11) 2_657 . ?
Cu15 Cu2 Cu15 65.51(2) 2_657 . ?
Cu15 Cu2 Cu1 63.149(19) 2_657 . ?
Cu15 Cu2 Cu14 95.63(2) 2_657 2_657 ?
Cu15 Cu2 Cu14 57.912(18) . 2_657 ?
Cu1 Cu2 Cu15 61.494(19) . . ?
Cu1 Cu2 Cu14 119.15(2) . 2_657 ?
N3 Cu2 Cu15 148.57(10) 1_464 . ?
N3 Cu2 Cu15 144.97(11) 1_464 2_657 ?
N3 Cu2 Cu1 117.64(11) 1_464 . ?
N3 Cu2 Cu14 110.73(11) 1_464 2_657 ?
C56 Cu2 Cu15 104.04(12) . . ?
C56 Cu2 Cu15 52.81(12) . 2_657 ?
C56 Cu2 Cu1 112.73(13) . . ?
C56 Cu2 Cu14 87.09(12) . 2_657 ?
C56 Cu2 N3 104.43(15) . 1_464 ?
C56 Cu2 C27 154.68(17) . . ?
C27 Cu2 Cu15 105.02(12) . 2_657 ?
C27 Cu2 Cu15 51.20(11) . . ?
C27 Cu2 Cu1 54.36(13) . . ?
C27 Cu2 Cu14 82.96(12) . 2_657 ?
C27 Cu2 N3 100.86(15) . 1_464 ?
Cu15 Cu1 Cu15 63.50(2) . 2_657 ?
Cu15 Cu1 Cu13 105.52(2) 2_657 . ?
Cu15 Cu1 Cu13 85.55(2) . . ?
Cu15 Cu1 Cu14 93.40(2) . . ?
Cu15 Cu1 Cu14 57.239(18) 2_657 . ?
Cu13 Cu1 Cu14 59.721(18) . . ?
Cu2 Cu1 Cu15 58.413(18) . 2_657 ?
Cu2 Cu1 Cu15 60.472(19) . . ?
Cu2 Cu1 Cu13 145.88(3) . . ?
Cu2 Cu1 Cu14 115.56(2) . . ?
Cu29 Cu1 Cu15 150.61(3) . 2_657 ?
Cu29 Cu1 Cu15 89.67(2) . . ?
Cu29 Cu1 Cu13 82.63(2) . . ?
Cu29 Cu1 Cu2 98.99(2) . . ?
Cu29 Cu1 Cu14 141.79(3) . . ?
C27 Cu1 Cu15 97.35(11) . 2_657 ?
C27 Cu1 Cu15 50.00(11) . . ?
C27 Cu1 Cu13 111.45(11) . . ?
C27 Cu1 Cu2 49.60(11) . . ?
C27 Cu1 Cu29 54.01(11) . . ?
C27 Cu1 Cu14 143.35(11) . . ?
C46 Cu1 Cu15 150.68(13) . 2_657 ?
C46 Cu1 Cu15 118.90(12) . . ?
C46 Cu1 Cu13 48.80(12) . . ?
C46 Cu1 Cu2 150.49(13) . . ?
C46 Cu1 Cu29 52.39(13) . . ?
C46 Cu1 Cu14 93.89(13) . . ?
C46 Cu1 C27 105.22(17) . . ?
C46 Cu1 C16 114.40(18) . . ?
C16 Cu1 Cu15 111.91(12) . . ?
C16 Cu1 Cu15 49.36(12) . 2_657 ?
C16 Cu1 Cu13 100.80(12) . . ?
C16 Cu1 Cu2 90.12(12) . . ?
C16 Cu1 Cu29 158.28(12) . . ?
C16 Cu1 Cu14 43.51(12) . . ?
C16 Cu1 C27 139.56(17) . . ?
O30 Cu29 Cu1 103.74(9) . . ?
O34 Cu29 Cu1 154.51(10) . . ?
O34 Cu29 O30 82.91(12) . . ?
O34 Cu29 C27 146.14(15) . . ?
O34 Cu29 C46 100.49(16) . . ?
O34 Cu29 C2 111.39(15) . . ?
C27 Cu29 Cu1 55.82(12) . . ?
C27 Cu29 O30 107.67(14) . . ?
C46 Cu29 Cu1 54.36(12) . . ?
C46 Cu29 O30 99.60(15) . . ?
C46 Cu29 C27 108.91(17) . . ?
C46 Cu29 C2 141.08(16) . . ?
C2 Cu29 Cu1 90.74(11) . . ?
C2 Cu29 O30 105.80(15) . . ?
C2 Cu29 C27 35.15(17) . . ?
Cu15 Cu14 Cu13 106.72(2) 2_657 . ?
Cu15 Cu14 Cu2 58.445(18) 2_657 2_657 ?
Cu15 Cu14 Cu1 59.708(18) 2_657 . ?
Cu13 Cu14 Cu2 77.73(2) . 2_657 ?
Cu13 Cu14 Cu1 58.751(18) . . ?
Cu2 Cu14 Cu1 82.30(2) 2_657 . ?
O22 Cu14 Cu15 139.05(10) . 2_657 ?
O22 Cu14 Cu13 82.60(9) . . ?
O22 Cu14 Cu2 86.28(9) . 2_657 ?
O22 Cu14 Cu1 141.18(9) . . ?
O22 Cu14 C16 165.27(16) . . ?
C16 Cu14 Cu15 51.52(13) . 2_657 ?
C16 Cu14 Cu13 105.06(12) . . ?
C16 Cu14 Cu2 107.48(14) . 2_657 ?
C16 Cu14 Cu1 49.01(12) . . ?
C11 O12 Cu13 121.1(3) . . ?
C11 O22 Cu14 127.5(3) . . ?
C31 O30 Cu29 116.5(3) . . ?
C33 O34 Cu29 123.5(3) . . ?
C4 N3 Cu2 120.6(3) . 1_646 ?
C26 N3 Cu2 123.2(3) . 1_646 ?
C26 N3 C4 116.1(4) . . ?
Cu15 C56 Cu13 114.51(18) 2_657 2_657 ?
Cu2 C56 Cu15 78.36(15) . 2_657 ?
Cu2 C56 Cu13 109.81(19) . 2_657 ?
C57 C56 Cu15 122.5(4) . 2_657 ?
C57 C56 Cu13 76.9(3) . 2_657 ?
C57 C56 Cu2 154.3(4) . . ?
Cu15 C27 Cu1 77.79(15) . . ?
Cu15 C27 Cu29 118.7(2) . . ?
Cu2 C27 Cu15 79.92(15) . . ?
Cu2 C27 Cu1 76.03(15) . . ?
Cu2 C27 Cu29 135.5(2) . . ?
Cu29 C27 Cu1 70.17(14) . . ?
C2 C27 Cu15 116.2(3) . . ?
C2 C27 Cu2 141.5(4) . . ?
C2 C27 Cu1 139.3(3) . . ?
C2 C27 Cu29 69.8(3) . . ?
C5 C6 C7 121.2(4) . . ?
C25 C6 C7 122.4(4) . . ?
C25 C6 C5 116.4(4) . . ?
C46 C47 Cu13 70.0(3) . . ?
C46 C47 C48 163.1(4) . . ?
C48 C47 Cu13 126.7(3) . . ?
C8 C7 C6 120.3(4) . . ?
C24 C7 C6 120.9(4) . . ?
C24 C7 C8 118.8(4) . . ?
O12 C11 O22 125.0(4) . . ?
O12 C11 C10 118.4(4) . . ?
O22 C11 C10 116.5(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 H5 120.1 . . ?
N3 C4 C5 124.0(4) . . ?
N3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C10 C23 H23 119.6 . . ?
C10 C23 C24 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
Cu13 C46 Cu1 81.68(15) . . ?
Cu29 C46 Cu13 113.2(2) . . ?
Cu29 C46 Cu1 73.26(17) . . ?
C47 C46 Cu13 75.1(3) . . ?
C47 C46 Cu1 134.9(3) . . ?
C47 C46 Cu29 151.7(3) . . ?
C56 C57 Cu13 71.5(3) . 2_657 ?
C56 C57 C58 171.0(5) . . ?
C58 C57 Cu13 117.4(3) . 2_657 ?
C23 C10 C11 119.9(4) . . ?
C23 C10 C9 119.2(4) . . ?
C9 C10 C11 120.9(4) . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.4(4) . . ?
C8 C9 H9 119.8 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C6 C25 H25 120.2 . . ?
C26 C25 C6 119.6(4) . . ?
C26 C25 H25 120.2 . . ?
C7 C24 H24 119.9 . . ?
C23 C24 C7 120.2(4) . . ?
C23 C24 H24 119.9 . . ?
N3 C26 C25 124.1(4) . . ?
N3 C26 H26 118.0 . . ?
C25 C26 H26 118.0 . . ?
Cu15 C16 Cu1 80.37(15) 2_657 . ?
Cu14 C16 Cu15 82.12(16) . 2_657 ?
Cu14 C16 Cu1 87.49(16) . . ?
C17 C16 Cu15 133.5(4) . 2_657 ?
C17 C16 Cu1 100.1(3) . . ?
C17 C16 Cu14 144.3(4) . . ?
C47 C48 C49 108.7(4) . . ?
C47 C48 C51 109.5(4) . . ?
C47 C48 C50 108.7(4) . . ?
C49 C48 C51 109.4(4) . . ?
C49 C48 C50 110.9(4) . . ?
C50 C48 C51 109.7(4) . . ?
O34 C33 C32 129.6(4) . . ?
O34 C33 C35 112.6(4) . . ?
C32 C33 C35 117.7(4) . . ?
C16 C17 C18 179.2(5) . . ?
C57 C58 C59 108.5(4) . . ?
C57 C58 C61 109.9(4) . . ?
C57 C58 C60 108.4(4) . . ?
C61 C58 C59 108.8(4) . . ?
C61 C58 C60 111.5(5) . . ?
C60 C58 C59 109.7(5) . . ?
C33 C32 H32 118.7 . . ?
C33 C32 C31 122.6(4) . . ?
C31 C32 H32 118.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C17 C18 C19 108.4(4) . . ?
C17 C18 C21 109.8(5) . . ?
C17 C18 C20 108.9(6) . . ?
C19 C18 C21 107.6(6) . . ?
C20 C18 C19 110.1(5) . . ?
C20 C18 C21 112.0(6) . . ?
O30 C31 C32 128.0(4) . . ?
O30 C31 C39 115.6(4) . . ?
C32 C31 C39 116.4(4) . . ?
F36 C35 F37 106.3(4) . . ?
F36 C35 C33 114.6(4) . . ?
F38 C35 F36 107.2(5) . . ?
F38 C35 F37 105.9(5) . . ?
F38 C35 C33 112.3(4) . . ?
F37 C35 C33 110.0(5) . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
F40 C39 C31 110.0(6) . . ?
F40 C39 F43 99.4(8) . . ?
F43 C39 C31 111.4(5) . . ?
F45 C39 C31 113.2(6) . . ?
F45 C39 F40 111.9(9) . . ?
F45 C39 F43 110.2(9) . . ?
F42 C39 C31 109.7(5) . . ?
F42 C39 F44 100.2(9) . . ?
F41 C39 C31 119.0(7) . . ?
F41 C39 F42 108.7(11) . . ?
F41 C39 F44 105.3(10) . . ?
F44 C39 C31 112.1(5) . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C27 C2 Cu29 75.0(3) . . ?
C27 C2 C3 157.8(4) . . ?
C3 C2 Cu29 126.7(3) . . ?
C2 C3 C12 108.1(5) . . ?
C2 C3 C13 109.4(4) . . ?
C13 C3 C12 110.0(7) . . ?
C14 C3 C2 111.1(4) . . ?
C14 C3 C12 106.6(6) . . ?
C14 C3 C13 111.6(6) . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C3 C13 H13A 109.5 . . ?
C3 C13 H13B 109.5 . . ?
C3 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C3 C14 H14A 109.5 . . ?
C3 C14 H14B 109.5 . . ?
C3 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 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
Cu15 Cu14 O22 C11 112.6(3) 2_657 . . . ?
Cu15 C56 C57 Cu13 -110.9(3) 2_657 . . 2_657 ?
Cu15 C27 C2 Cu29 -112.9(3) . . . . ?
Cu15 C27 C2 C3 77.4(12) . . . . ?
Cu13 Cu14 O22 C11 5.6(3) . . . . ?
Cu13 O12 C11 O22 -8.1(6) . . . . ?
Cu13 O12 C11 C10 169.9(3) . . . . ?
Cu13 C47 C46 Cu1 61.6(4) . . . . ?
Cu13 C47 C46 Cu29 -111.4(7) . . . . ?
Cu13 C47 C48 C49 173.5(3) . . . . ?
Cu13 C47 C48 C51 54.1(5) . . . . ?
Cu13 C47 C48 C50 -65.8(5) . . . . ?
Cu13 C57 C58 C59 -73.0(5) 2_657 . . . ?
Cu13 C57 C58 C61 45.9(5) 2_657 . . . ?
Cu13 C57 C58 C60 167.9(4) 2_657 . . . ?
Cu2 Cu14 O22 C11 83.7(3) 2_657 . . . ?
Cu2 N3 C4 C5 -171.2(4) 1_646 . . . ?
Cu2 N3 C26 C25 172.0(4) 1_646 . . . ?
Cu2 C56 C57 Cu13 108.7(8) . . . 2_657 ?
Cu2 C27 C2 Cu29 139.4(5) . . . . ?
Cu2 C27 C2 C3 -30.4(15) . . . . ?
Cu1 Cu14 O22 C11 10.8(4) . . . . ?
Cu1 C27 C2 Cu29 -10.7(4) . . . . ?
Cu1 C27 C2 C3 179.6(8) . . . . ?
Cu29 O30 C31 C32 22.9(7) . . . . ?
Cu29 O30 C31 C39 -156.9(3) . . . . ?
Cu29 O34 C33 C32 -29.8(7) . . . . ?
Cu29 O34 C33 C35 152.1(3) . . . . ?
Cu29 C27 C2 C3 -169.7(12) . . . . ?
Cu29 C2 C3 C12 -69.0(7) . . . . ?
Cu29 C2 C3 C13 171.2(5) . . . . ?
Cu29 C2 C3 C14 47.6(6) . . . . ?
Cu14 O22 C11 O12 -0.4(6) . . . . ?
Cu14 O22 C11 C10 -178.5(3) . . . . ?
O12 C11 C10 C23 -2.8(6) . . . . ?
O12 C11 C10 C9 -179.6(4) . . . . ?
O22 C11 C10 C23 175.4(4) . . . . ?
O22 C11 C10 C9 -1.4(6) . . . . ?
O30 C31 C39 F40 119.5(9) . . . . ?
O30 C31 C39 F43 10.2(9) . . . . ?
O30 C31 C39 F45 -114.5(10) . . . . ?
O30 C31 C39 F42 -49.7(9) . . . . ?
O30 C31 C39 F41 76.3(14) . . . . ?
O30 C31 C39 F44 -160.2(9) . . . . ?
O34 C33 C32 C31 -4.5(8) . . . . ?
O34 C33 C35 F36 -172.3(5) . . . . ?
O34 C33 C35 F38 -49.7(6) . . . . ?
O34 C33 C35 F37 68.0(5) . . . . ?
C27 C2 C3 C12 98.6(12) . . . . ?
C27 C2 C3 C13 -21.2(14) . . . . ?
C27 C2 C3 C14 -144.8(11) . . . . ?
C6 C7 C8 C9 -177.6(4) . . . . ?
C6 C7 C24 C23 178.7(4) . . . . ?
C6 C5 C4 N3 -0.6(7) . . . . ?
C6 C25 C26 N3 -1.2(8) . . . . ?
C7 C6 C5 C4 175.8(4) . . . . ?
C7 C6 C25 C26 -175.0(4) . . . . ?
C11 C10 C9 C8 175.7(4) . . . . ?
C5 C6 C7 C8 23.1(6) . . . . ?
C5 C6 C7 C24 -156.0(4) . . . . ?
C5 C6 C25 C26 4.1(7) . . . . ?
C4 N3 C26 C25 -2.5(7) . . . . ?
C23 C10 C9 C8 -1.1(7) . . . . ?
C46 C47 C48 C49 -14.7(16) . . . . ?
C46 C47 C48 C51 -134.0(13) . . . . ?
C46 C47 C48 C50 106.1(14) . . . . ?
C10 C23 C24 C7 -1.4(7) . . . . ?
C10 C9 C8 C7 -0.8(7) . . . . ?
C8 C7 C24 C23 -0.5(7) . . . . ?
C25 C6 C7 C8 -157.9(4) . . . . ?
C25 C6 C7 C24 23.0(7) . . . . ?
C25 C6 C5 C4 -3.2(7) . . . . ?
C24 C7 C8 C9 1.5(7) . . . . ?
C24 C23 C10 C11 -174.7(4) . . . . ?
C24 C23 C10 C9 2.1(7) . . . . ?
C26 N3 C4 C5 3.4(7) . . . . ?
C16 Cu14 O22 C11 -116.9(6) . . . . ?
C48 C47 C46 Cu13 -173.1(14) . . . . ?
C48 C47 C46 Cu1 -111.5(13) . . . . ?
C48 C47 C46 Cu29 75.5(17) . . . . ?
C33 C32 C31 O30 4.1(8) . . . . ?
C33 C32 C31 C39 -176.2(4) . . . . ?
C32 C33 C35 F36 9.3(7) . . . . ?
C32 C33 C35 F38 131.9(5) . . . . ?
C32 C33 C35 F37 -110.4(5) . . . . ?
C32 C31 C39 F40 -60.3(9) . . . . ?
C32 C31 C39 F43 -169.6(8) . . . . ?
C32 C31 C39 F45 65.7(10) . . . . ?
C32 C31 C39 F42 130.5(8) . . . . ?
C32 C31 C39 F41 -103.5(13) . . . . ?
C32 C31 C39 F44 20.0(11) . . . . ?
C35 C33 C32 C31 173.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_3                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low. 0.765 Why?
RESPONSE: 
Complete dataset could not be collected due to the limited
availabilit of synchrotron beam time.
;
_vrf_PLAT220_3                   
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        8.0 Ratio
RESPONSE: All atoms can be clearly assigned by their chemical properties and
 therefore this alert must result from slight disorder of ligand molecules.
;
_vrf_PLAT911_3                   
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L= 0.600 1562 Report
RESPONSE: Data collection is conducted by rotating around the single axis.
Some data is therefore lost.
;
####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2362319'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1.993(C32 H40 Cu6 F3 N O4), C6 H10'
_chemical_formula_sum            'C69.76 H90 Cu12 F6 N2 O8'
_chemical_formula_weight         1961.06
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   24.310(3)
_cell_length_b                   18.0920(19)
_cell_length_c                   18.612(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.883(4)
_cell_angle_gamma                90
_cell_volume                     8155.9(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9870
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.51
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.745
_shelx_estimated_absorpt_T_min   0.455
_exptl_absorpt_coefficient_mu    3.121
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.3778
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1623 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.5070.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.597
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3954
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.944
_diffrn_reflns_Laue_measured_fraction_max 0.943
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            95455
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.943
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.362
_diffrn_reflns_theta_min         0.841
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.944
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12288
_reflns_number_total             14105
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.952
_refine_diff_density_min         -1.926
_refine_diff_density_rms         0.232
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1005
_refine_ls_number_reflns         14105
_refine_ls_number_restraints     1013
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1384P)²+16.5636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1812
_refine_ls_wR_factor_ref         0.1952
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C89-F92
 1.36 with sigma of 0.02
 C99-C102 = C99-C101
 1.55 with sigma of 0.02
 C98-C99 = C99-C100
 1.54 with sigma of 0.02
 C106-C105 = C105-C108
 1.54 with sigma of 0.02
 C105-C107 = C105-C104
 1.55 with sigma of 0.02
 C89-F90
 1.29 with sigma of 0.02
 C89-F91
 1.27 with sigma of 0.02
 C77-C78
 1.54 with sigma of 0.02
 C77-C80 = C77-C79
 1.55 with sigma of 0.02
 C76-C81 = C81-C82
 1.54 with sigma of 0.02
 C81-C84 = C81-C83
 1.55 with sigma of 0.02
 C98-C102 = C98-C101
 2.52 with sigma of 0.04
 C98-C100
 2.56 with sigma of 0.04
 C106-C108
 2.56 with sigma of 0.04
 C106-C107 = C106-C104
 2.52 with sigma of 0.04
 C76-C82
 2.56 with sigma of 0.04
 C76-C84 = C76-C83
 2.52 with sigma of 0.04
 C99-C100 \\sim C99-C102 \\sim C99-C101 \\sim C99-C98
 with sigma of 0.02
 C89-F90 \\sim C89-F92 \\sim C89-F91
 with sigma of 0.02
 F90-F92 \\sim F92-F91 \\sim F91-F90
 with sigma of 0.03
 C100-C102 \\sim C100-C101 \\sim C102-C101
 with sigma of 0.04
 C98-C100 \\sim C98-C102 \\sim C98-C101
 with sigma of 0.04
 C105-C108 \\sim C105-C107 \\sim C105-C104 \\sim C105-C106
 with sigma of 0.02
 C108-C107 \\sim C108-C104 \\sim C107-C104
 with sigma of 0.04
 C106-C108 \\sim C106-C107 \\sim C106-C104
 with sigma of 0.04
 C77-C78 \\sim C77-C80 \\sim C77-C79
 with sigma of 0.02
 C78-C80 \\sim C78-C79 \\sim C80-C79
 with sigma of 0.04
 C81-C82 \\sim C81-C84 \\sim C81-C83 \\sim C81-C76
 with sigma of 0.02
 C82-C84 \\sim C82-C83 \\sim C84-C83
 with sigma of 0.04
 C76-C82 \\sim C76-C84 \\sim C76-C83
 with sigma of 0.04
3. Rigid bond restraints
 C89, F90, F92, F91
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C70, C69, C73, C71, C72, C74
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C48, C93, C49, C94, C96, C95
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C85, C86, C88, C87, C55, C56
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C12, C13, C14, C15, C17, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C42, C43, C44, C46, C45
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C22, C23, C24, C26, C25, C6
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C98, C99, C100, C102, C101, C97
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C104, C106, C105, C108, C107, C103
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N64, C62, C61, C63, C65, C66, O59, O67, C60
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O51, O53, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O8, F19, O10, F21, F20, C9, C18
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C75, C77, C78, C80, C79, C76, C81, C82, C84, C83
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu5, Cu1, Cu3, Cu4, Cu7, Cu11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cu54, Cu57, Cu68, Cu58, Cu47, Cu50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C98 \\sim C99 \\sim C100 \\sim C102 \\sim C101: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C106 \\sim C105 \\sim C108 \\sim C107 \\sim C104: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C77 \\sim C78 \\sim C80 \\sim C79: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
C76 \\sim C81 \\sim C82 \\sim C84 \\sim C83: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C89) \\sim Ueq, Uanis(F90) \\sim Ueq, Uanis(F92) \\sim Ueq, Uanis(F91)
\\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(C75) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C70) \\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C71)
\\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C48) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C55) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C88)
\\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C56) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C12) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C2) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44)
\\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C22) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C98) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C100) \\sim Ueq, Uanis(C102)
\\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C97) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(C106) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C108) \\sim Ueq,
Uanis(C107) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C103) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(N64) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C63)
\\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(O59) \\sim Ueq,
Uanis(O67) \\sim Ueq, Uanis(C60) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O51) \\sim Ueq, Uanis(O53) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(O8) \\sim Ueq, Uanis(F19) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(F21)
\\sim Ueq, Uanis(F20) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C18) \\sim Ueq:
with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C75) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C83) \\sim Ueq: with sigma of
0.005 and sigma for terminal atoms of 0.01
Uanis(Cu7) \\sim Ueq, Uanis(Cu11) \\sim Ueq, Uanis(Cu5) \\sim Ueq, Uanis(Cu1)
\\sim Ueq, Uanis(Cu3) \\sim Ueq, Uanis(Cu4) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(Cu57) \\sim Ueq, Uanis(Cu68) \\sim Ueq, Uanis(Cu47) \\sim Ueq,
Uanis(Cu58) \\sim Ueq, Uanis(Cu50) \\sim Ueq, Uanis(Cu54) \\sim Ueq: with sigma
of 0.005 and sigma for terminal atoms of 0.01
Uanis(Cu58) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Rigid body (RIGU) restrains
 C98, C99, C100, C102, C101
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C106, C105, C108, C107, C104
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C77, C78, C80, C79
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C76, C81, C82, C84, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C81)=Sof(C82)=Sof(H82a)=Sof(H82b)=Sof(H82c)=Sof(C84)=Sof(H84a)=Sof(H84b)=
 Sof(H84c)=Sof(C83)=Sof(H83a)=Sof(H83b)=Sof(H83c)=1-FVAR(1)
 Sof(C77)=Sof(C78)=Sof(H78a)=Sof(H78b)=Sof(H78c)=Sof(C80)=Sof(H80a)=Sof(H80b)=
 Sof(H80c)=Sof(C79)=Sof(H79a)=Sof(H79b)=Sof(H79c)=Sof(C76)=FVAR(1)
 Fixed Sof: C106(0.5) H10a(0.5) H10b(0.5) H10c(0.5) C105(0.5) C108(0.5)
 H10d(0.5) H10e(0.5) H10f(0.5) C107(0.5) H10g(0.5) H10h(0.5) H10i(0.5)
 C104(0.5) C103(0.5) H103(0.5) C98(0.5) C99(0.5) C100(0.5) H10j(0.5) H10k(0.5)
 H10l(0.5) C102(0.5) H10m(0.5) H10n(0.5) H10o(0.5) C101(0.5) H10p(0.5)
 H10q(0.5) H10r(0.5) C97(0.5) H97(0.5)
7.a Me refined with riding coordinates:
 C100(H10j,H10k,H10l), C102(H10m,H10n,H10o)
7.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C38(H38), C62(H62), C63(H63), C40(H40), C65(H65), C41(H41), C66(H66)
7.c Idealised Me refined as rotating group:
 C24(H24a,H24b,H24c), C26(H26a,H26b,H26c), C73(H73a,H73b,H73c), C25(H25a,H25b,
 H25c), C30(H30a,H30b,H30c), C32(H32a,H32b,H32c), C72(H72a,H72b,H72c), C94(H94a,
 H94b,H94c), C96(H96a,H96b,H96c), C44(H44a,H44b,H44c), C74(H74a,H74b,H74c),
 C95(H95a,H95b,H95c), C15(H15a,H15b,H15c), C46(H46a,H46b,H46c), C31(H31a,H31b,
 H31c), C17(H17a,H17b,H17c), C45(H45a,H45b,H45c), C86(H86a,H86b,H86c), C88(H88a,
 H88b,H88c), C16(H16a,H16b,H16c), C87(H87a,H87b,H87c), C106(H10a,H10b,H10c),
 C108(H10d,H10e,H10f), C107(H10g,H10h,H10i), C101(H10p,H10q,H10r), C78(H78a,
 H78b,H78c), C80(H80a,H80b,H80c), C79(H79a,H79b,H79c), C82(H82a,H82b,H82c),
 C84(H84a,H84b,H84c), C83(H83a,H83b,H83c)
7.d :
 C103(H103), C97(H97)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
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
Cu5 Cu -0.03466(2) 0.96557(3) 0.45812(3) 0.01910(16) Uani 1 1 d . U . . .
Cu7 Cu 0.10820(3) 0.98028(3) 0.45612(3) 0.01877(16) Uani 1 1 d . U . . .
Cu1 Cu -0.02115(3) 0.99813(3) 0.64529(3) 0.01965(17) Uani 1 1 d . U . . .
Cu3 Cu -0.08355(3) 0.88794(3) 0.58548(3) 0.02096(17) Uani 1 1 d . U . . .
Cu11 Cu 0.12661(3) 1.00151(4) 0.59455(3) 0.02159(17) Uani 1 1 d . U . . .
Cu4 Cu 0.02551(3) 0.89254(4) 0.57076(3) 0.02277(17) Uani 1 1 d . U . . .
Cu57 Cu 0.47878(3) 0.65145(4) 0.49398(3) 0.02326(17) Uani 1 1 d . U . . .
Cu58 Cu 0.41742(3) 0.58519(4) 0.37811(3) 0.02419(17) Uani 1 1 d . U . . .
Cu47 Cu 0.46509(3) 0.45877(4) 0.46379(3) 0.02318(17) Uani 1 1 d . U . . .
Cu68 Cu 0.52838(3) 0.57526(4) 0.39696(3) 0.02636(18) Uani 1 1 d . U . . .
Cu50 Cu 0.60592(3) 0.44416(4) 0.49308(3) 0.02523(18) Uani 1 1 d . U . . .
Cu54 Cu 0.62725(3) 0.58595(4) 0.50959(4) 0.02934(19) Uani 1 1 d . U . . .
O8 O 0.19314(15) 0.9650(2) 0.4706(2) 0.0248(8) Uani 1 1 d . U . . .
F19 F 0.30832(16) 0.9323(2) 0.5666(2) 0.0463(9) Uani 1 1 d . U . . .
O10 O 0.20532(16) 0.9907(2) 0.5882(2) 0.0292(9) Uani 1 1 d . U . . .
O33 O 0.02068(18) 0.7938(2) 0.6133(2) 0.0310(9) Uani 1 1 d . . . . .
F21 F 0.29926(16) 0.9746(3) 0.4603(2) 0.0501(10) Uani 1 1 d . U . . .
O35 O -0.06519(17) 0.8014(2) 0.6452(2) 0.0300(9) Uani 1 1 d . . . . .
F20 F 0.30234(17) 1.0470(2) 0.5507(3) 0.0546(11) Uani 1 1 d . U . . .
O51 O 0.68906(19) 0.4464(3) 0.4796(2) 0.0434(11) Uani 1 1 d . U . . .
O59 O 0.43338(19) 0.6306(3) 0.2875(2) 0.0379(10) Uani 1 1 d . U . . .
O53 O 0.70482(19) 0.5666(3) 0.4978(3) 0.0461(11) Uani 1 1 d . U . . .
O67 O 0.52435(19) 0.6315(3) 0.3057(2) 0.0406(10) Uani 1 1 d . U . . .
N39 N 0.00864(19) 0.5873(3) 0.7856(2) 0.0238(9) Uani 1 1 d . . . . .
N64 N 0.4828(2) 0.7754(3) 0.0809(2) 0.0292(10) Uani 1 1 d . U . . .
C9 C 0.2206(2) 0.9791(3) 0.5274(3) 0.0254(11) Uani 1 1 d . U . . .
C12 C 0.0573(2) 0.9702(3) 0.6421(2) 0.0203(10) Uani 1 1 d . U . . .
C75 C 0.4035(2) 0.6634(3) 0.4547(3) 0.0250(11) Uani 1 1 d . U . . .
C27 C -0.1077(2) 0.9185(3) 0.4819(3) 0.0215(11) Uani 1 1 d . . . . .
C2 C -0.0974(2) 0.9725(3) 0.6557(2) 0.0206(10) Uani 1 1 d . U . . .
C34 C -0.0188(2) 0.7730(3) 0.6469(3) 0.0248(12) Uani 1 1 d . . . . .
C18 C 0.2831(2) 0.9833(3) 0.5254(3) 0.0274(11) Uani 1 1 d . U . . .
C56 C 0.5573(2) 0.6447(3) 0.4801(3) 0.0263(11) Uani 1 1 d . U . . .
C28 C -0.1199(2) 0.8532(3) 0.4856(3) 0.0249(11) Uani 1 1 d . . . . .
C70 C 0.3906(2) 0.4841(3) 0.4111(3) 0.0239(11) Uani 1 1 d . U . . .
C48 C 0.5341(2) 0.4644(3) 0.4214(3) 0.0221(11) Uani 1 1 d . U . . .
C6 C 0.0359(2) 0.9158(3) 0.4651(2) 0.0176(10) Uani 1 1 d . U . . .
C36 C -0.0086(2) 0.7077(3) 0.6954(3) 0.0218(10) Uani 1 1 d . . . . .
C37 C 0.0376(2) 0.6646(3) 0.6938(3) 0.0264(11) Uani 1 1 d . . . . .
H37 H 0.063934 0.675621 0.661973 0.032 Uiso 1 1 calc R U . . .
C69 C 0.3754(2) 0.4856(3) 0.3473(3) 0.0255(11) Uani 1 1 d . U . . .
C22 C 0.0721(2) 0.8702(3) 0.4632(3) 0.0198(10) Uani 1 1 d . U . . .
C38 C 0.0446(2) 0.6058(3) 0.7387(3) 0.0253(11) Uani 1 1 d . . . . .
H38 H 0.076157 0.577024 0.736621 0.030 Uiso 1 1 calc R U . . .
C23 C 0.1039(2) 0.8011(3) 0.4541(3) 0.0262(11) Uani 1 1 d . U . . .
C13 C 0.0979(2) 0.9518(3) 0.6806(3) 0.0276(11) Uani 1 1 d . U . . .
C62 C 0.4380(3) 0.6915(4) 0.1532(3) 0.0357(13) Uani 1 1 d . U . . .
H62 H 0.406856 0.663245 0.159756 0.043 Uiso 1 1 calc R U . . .
C42 C -0.1398(2) 0.9656(3) 0.6834(3) 0.0284(12) Uani 1 1 d . U . . .
C60 C 0.4802(3) 0.6468(3) 0.2720(3) 0.0289(12) Uani 1 1 d . U . . .
C61 C 0.4824(3) 0.6912(3) 0.2039(3) 0.0286(11) Uani 1 1 d . U . . .
C29 C -0.1415(3) 0.7790(3) 0.4675(3) 0.0349(13) Uani 1 1 d . . . . .
C63 C 0.4404(3) 0.7341(4) 0.0925(3) 0.0379(14) Uani 1 1 d . U . . .
H63 H 0.410379 0.733581 0.057966 0.045 Uiso 1 1 calc R U . . .
C52 C 0.7179(3) 0.5015(5) 0.4887(4) 0.0444(16) Uani 1 1 d . U . . .
C40 C -0.0356(3) 0.6288(4) 0.7877(3) 0.0362(14) Uani 1 1 d . . . . .
H40 H -0.060960 0.617096 0.820638 0.043 Uiso 1 1 calc R U . . .
C65 C 0.5257(3) 0.7753(4) 0.1293(3) 0.0382(14) Uani 1 1 d . U . . .
H65 H 0.555940 0.804867 0.121640 0.046 Uiso 1 1 calc R U . . .
C55 C 0.5979(3) 0.6803(4) 0.4640(3) 0.0357(13) Uani 1 1 d . U . . .
C41 C -0.0460(3) 0.6894(3) 0.7429(3) 0.0350(14) Uani 1 1 d . . . . .
H41 H -0.078048 0.717050 0.745327 0.042 Uiso 1 1 calc R U . . .
C24 C 0.1365(2) 0.8085(3) 0.3877(3) 0.0314(12) Uani 1 1 d . U . . .
H24A H 0.111796 0.821352 0.346542 0.047 Uiso 1 1 calc R U . . .
H24B H 0.154243 0.762397 0.378810 0.047 Uiso 1 1 calc R U . . .
H24C H 0.163893 0.846470 0.395944 0.047 Uiso 1 1 calc R U . . .
C26 C 0.1428(3) 0.7880(4) 0.5215(3) 0.0382(14) Uani 1 1 d . U . . .
H26A H 0.167491 0.829323 0.528844 0.057 Uiso 1 1 calc R U . . .
H26B H 0.163829 0.743828 0.515588 0.057 Uiso 1 1 calc R U . . .
H26C H 0.121764 0.782755 0.562544 0.057 Uiso 1 1 calc R U . . .
C73 C 0.3143(3) 0.5348(4) 0.2478(4) 0.0499(18) Uani 1 1 d . U . . .
H73A H 0.288057 0.544839 0.282330 0.075 Uiso 1 1 calc R U . . .
H73B H 0.295033 0.523227 0.202044 0.075 Uiso 1 1 calc R U . . .
H73C H 0.337076 0.577571 0.242917 0.075 Uiso 1 1 calc R U . . .
C43 C -0.1915(3) 0.9580(4) 0.7183(4) 0.0449(16) Uani 1 1 d . U . . .
C93 C 0.6000(3) 0.4498(4) 0.3136(3) 0.0391(14) Uani 1 1 d . U . . .
C71 C 0.3509(3) 0.4686(4) 0.2739(3) 0.0388(14) Uani 1 1 d . U . . .
C66 C 0.5271(3) 0.7329(4) 0.1907(3) 0.0394(14) Uani 1 1 d . U . . .
H66 H 0.558480 0.732695 0.223059 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0629(3) 0.7378(4) 0.4436(4) 0.0442(16) Uani 1 1 d . U . . .
H25A H 0.042659 0.733480 0.485456 0.066 Uiso 1 1 calc R U . . .
H25B H 0.082440 0.692632 0.436607 0.066 Uiso 1 1 calc R U . . .
H25C H 0.037772 0.747440 0.402026 0.066 Uiso 1 1 calc R U . . .
C49 C 0.5695(2) 0.4619(3) 0.3781(3) 0.0287(12) Uani 1 1 d . U . . .
C30 C -0.1781(3) 0.7856(5) 0.3969(4) 0.0521(19) Uani 1 1 d . . . . .
H30A H -0.207340 0.820066 0.402913 0.078 Uiso 1 1 calc R U . . .
H30B H -0.193526 0.738070 0.383993 0.078 Uiso 1 1 calc R U . . .
H30C H -0.156364 0.802625 0.359527 0.078 Uiso 1 1 calc R U . . .
C32 C -0.1758(3) 0.7516(4) 0.5275(4) 0.0523(19) Uani 1 1 d . . . . .
H32A H -0.152656 0.748256 0.571892 0.078 Uiso 1 1 calc R U . . .
H32B H -0.190686 0.703701 0.515038 0.078 Uiso 1 1 calc R U . . .
H32C H -0.205390 0.785560 0.533318 0.078 Uiso 1 1 calc R U . . .
C72 C 0.3957(3) 0.4589(4) 0.2230(3) 0.0499(18) Uani 1 1 d . U . . .
H72A H 0.416277 0.504035 0.220837 0.075 Uiso 1 1 calc R U . . .
H72B H 0.379176 0.446926 0.175704 0.075 Uiso 1 1 calc R U . . .
H72C H 0.419971 0.419714 0.240043 0.075 Uiso 1 1 calc R U . . .
C94 C 0.6363(3) 0.5162(5) 0.3025(4) 0.0507(17) Uani 1 1 d . U . . .
H94A H 0.614022 0.560063 0.298458 0.076 Uiso 1 1 calc R U . . .
H94B H 0.654522 0.509717 0.259124 0.076 Uiso 1 1 calc R U . . .
H94C H 0.663463 0.520969 0.342821 0.076 Uiso 1 1 calc R U . . .
C96 C 0.5577(4) 0.4433(6) 0.2486(4) 0.061(2) Uani 1 1 d . U . . .
H96A H 0.536761 0.398688 0.252339 0.091 Uiso 1 1 calc R U . . .
H96B H 0.576522 0.441901 0.205256 0.091 Uiso 1 1 calc R U . . .
H96C H 0.533371 0.485077 0.247143 0.091 Uiso 1 1 calc R U . . .
C14 C 0.1323(3) 0.9223(4) 0.7438(4) 0.0461(16) Uani 1 1 d . U . . .
C44 C -0.2301(3) 0.9089(5) 0.6715(5) 0.060(2) Uani 1 1 d . U . . .
H44A H -0.236396 0.930198 0.624290 0.090 Uiso 1 1 calc R U . . .
H44B H -0.264543 0.904324 0.692717 0.090 Uiso 1 1 calc R U . . .
H44C H -0.213718 0.860855 0.667801 0.090 Uiso 1 1 calc R U . . .
C74 C 0.3166(4) 0.4008(5) 0.2782(5) 0.062(2) Uani 1 1 d . U . . .
H74A H 0.340036 0.359294 0.290848 0.093 Uiso 1 1 calc R U . . .
H74B H 0.296531 0.391927 0.232319 0.093 Uiso 1 1 calc R U . . .
H74C H 0.290993 0.407410 0.314264 0.093 Uiso 1 1 calc R U . . .
C85 C 0.6303(3) 0.7425(5) 0.4393(5) 0.0565(19) Uani 1 1 d . U . . .
C95 C 0.6348(4) 0.3802(5) 0.3229(4) 0.0555(19) Uani 1 1 d . U . . .
H95A H 0.660763 0.385334 0.364380 0.083 Uiso 1 1 calc R U . . .
H95B H 0.654287 0.372765 0.280748 0.083 Uiso 1 1 calc R U . . .
H95C H 0.611242 0.338536 0.329344 0.083 Uiso 1 1 calc R U . . .
C15 C 0.1650(4) 0.9876(5) 0.7788(4) 0.063(2) Uani 1 1 d . U . . .
H15A H 0.186604 0.970897 0.821224 0.095 Uiso 1 1 calc R U . . .
H15B H 0.139799 1.025250 0.791671 0.095 Uiso 1 1 calc R U . . .
H15C H 0.188988 1.007477 0.745195 0.095 Uiso 1 1 calc R U . . .
C46 C -0.2175(4) 1.0354(5) 0.7213(6) 0.076(3) Uani 1 1 d . U . . .
H46A H -0.197831 1.063851 0.758640 0.114 Uiso 1 1 calc R U . . .
H46B H -0.255461 1.030758 0.731382 0.114 Uiso 1 1 calc R U . . .
H46C H -0.215561 1.059702 0.675761 0.114 Uiso 1 1 calc R U . . .
C31 C -0.0947(3) 0.7263(4) 0.4579(5) 0.055(2) Uani 1 1 d . . . . .
H31A H -0.072834 0.744789 0.421254 0.083 Uiso 1 1 calc R U . . .
H31B H -0.109384 0.678709 0.443762 0.083 Uiso 1 1 calc R U . . .
H31C H -0.072101 0.721810 0.502544 0.083 Uiso 1 1 calc R U . . .
C17 C 0.1717(4) 0.8655(5) 0.7206(5) 0.065(2) Uani 1 1 d . U . . .
H17A H 0.194161 0.886820 0.686024 0.097 Uiso 1 1 calc R U . . .
H17B H 0.151379 0.824469 0.699189 0.097 Uiso 1 1 calc R U . . .
H17C H 0.194840 0.848798 0.761782 0.097 Uiso 1 1 calc R U . . .
C45 C -0.1789(4) 0.9247(7) 0.7917(5) 0.079(3) Uani 1 1 d . U . . .
H45A H -0.160989 0.877887 0.787170 0.119 Uiso 1 1 calc R U . . .
H45B H -0.212668 0.917747 0.814137 0.119 Uiso 1 1 calc R U . . .
H45C H -0.155061 0.957244 0.820762 0.119 Uiso 1 1 calc R U . . .
C86 C 0.5899(4) 0.8023(6) 0.4124(7) 0.086(3) Uani 1 1 d . U . . .
H86A H 0.564833 0.812039 0.448379 0.129 Uiso 1 1 calc R U . . .
H86B H 0.569574 0.786053 0.368790 0.129 Uiso 1 1 calc R U . . .
H86C H 0.609843 0.846588 0.403027 0.129 Uiso 1 1 calc R U . . .
C88 C 0.6676(4) 0.7717(6) 0.5021(6) 0.082(3) Uani 1 1 d . U . . .
H88A H 0.690276 0.810645 0.485760 0.123 Uiso 1 1 calc R U . . .
H88B H 0.690615 0.732498 0.522184 0.123 Uiso 1 1 calc R U . . .
H88C H 0.645458 0.790624 0.538345 0.123 Uiso 1 1 calc R U . . .
C16 C 0.0941(5) 0.8902(7) 0.7953(6) 0.089(3) Uani 1 1 d . U . . .
H16A H 0.114777 0.878346 0.840124 0.134 Uiso 1 1 calc R U . . .
H16B H 0.077277 0.846109 0.774872 0.134 Uiso 1 1 calc R U . . .
H16C H 0.065973 0.925568 0.803819 0.134 Uiso 1 1 calc R U . . .
C87 C 0.6651(4) 0.7159(6) 0.3803(6) 0.087(3) Uani 1 1 d . U . . .
H87A H 0.641534 0.694766 0.341657 0.130 Uiso 1 1 calc R U . . .
H87B H 0.690822 0.679226 0.399599 0.130 Uiso 1 1 calc R U . . .
H87C H 0.684972 0.756889 0.362377 0.130 Uiso 1 1 calc R U . . .
C106 C 0.5284(10) 1.0009(13) 0.4356(10) 0.091(5) Uani 0.5 1 d D U P A -1
H10A H 0.565182 1.019063 0.431922 0.136 Uiso 0.5 1 calc R U P A -1
H10B H 0.502679 1.030743 0.406277 0.136 Uiso 0.5 1 calc R U P A -1
H10C H 0.526001 0.950624 0.419266 0.136 Uiso 0.5 1 calc R U P A -1
C105 C 0.5147(6) 1.0048(9) 0.5140(9) 0.081(4) Uani 0.5 1 d D U P A -1
C108 C 0.5480(9) 0.9474(11) 0.5591(11) 0.088(5) Uani 0.5 1 d D U P A -1
H10D H 0.537971 0.898780 0.541997 0.132 Uiso 0.5 1 calc R U P A -1
H10E H 0.540448 0.952024 0.608647 0.132 Uiso 0.5 1 calc R U P A -1
H10F H 0.586692 0.955293 0.554943 0.132 Uiso 0.5 1 calc R U P A -1
C107 C 0.4525(7) 0.9933(14) 0.5174(17) 0.103(6) Uani 0.5 1 d D U P A -1
H10G H 0.433153 1.011136 0.473668 0.155 Uiso 0.5 1 calc R U P A -1
H10H H 0.440377 1.019941 0.557736 0.155 Uiso 0.5 1 calc R U P A -1
H10I H 0.444983 0.941581 0.522798 0.155 Uiso 0.5 1 calc R U P A -1
C104 C 0.5328(9) 1.0821(10) 0.5404(12) 0.085(5) Uani 0.5 1 d D U P A -1
C103 C 0.5475(10) 1.1412(14) 0.5589(14) 0.090(6) Uani 0.5 1 d . U P A -1
H103 H 0.559117 1.188193 0.573657 0.108 Uiso 0.5 1 calc R U P A -1
C98 C 0.0230(7) 0.4551(9) 0.5927(8) 0.059(3) Uani 0.5 1 d D U P B -1
C99 C 0.0041(6) 0.4871(7) 0.5195(8) 0.064(3) Uani 0.5 1 d D U P B -1
C100 C -0.0584(6) 0.4887(13) 0.5099(13) 0.091(5) Uani 0.5 1 d D U P B -1
H10J H -0.070229 0.508994 0.463485 0.136 Uiso 0.5 1 calc R U P B -1
H10K H -0.072434 0.439287 0.513189 0.136 Uiso 0.5 1 calc R U P B -1
H10L H -0.072190 0.518693 0.546929 0.136 Uiso 0.5 1 calc R U P B -1
C102 C 0.0264(9) 0.4376(11) 0.4618(9) 0.085(5) Uani 0.5 1 d D U P B -1
H10M H 0.065954 0.436793 0.468143 0.127 Uiso 0.5 1 calc R U P B -1
H10N H 0.012405 0.388314 0.466376 0.127 Uiso 0.5 1 calc R U P B -1
H10O H 0.014637 0.456603 0.414858 0.127 Uiso 0.5 1 calc R U P B -1
C101 C 0.0276(9) 0.5644(8) 0.5134(11) 0.079(5) Uani 0.5 1 d D U P B -1
H10P H 0.003131 0.599533 0.532552 0.118 Uiso 0.5 1 calc R U P B -1
H10Q H 0.031368 0.575508 0.463589 0.118 Uiso 0.5 1 calc R U P B -1
H10R H 0.063103 0.566959 0.540055 0.118 Uiso 0.5 1 calc R U P B -1
C97 C 0.0371(7) 0.4326(10) 0.6477(10) 0.060(4) Uani 0.5 1 d . U P B -1
H97 H 0.048755 0.414119 0.693129 0.072 Uiso 0.5 1 calc R U P B -1
C89 C 0.7798(3) 0.4849(5) 0.4870(4) 0.066(2) Uani 1 1 d D U . . .
F90 F 0.7983(3) 0.4421(6) 0.5385(4) 0.144(3) Uani 1 1 d D U . . .
F92 F 0.8086(3) 0.5437(5) 0.4861(7) 0.167(4) Uani 1 1 d D U . . .
F91 F 0.7909(2) 0.4483(4) 0.4307(4) 0.0938(19) Uani 1 1 d D U . . .
C77 C 0.3215(4) 0.7535(6) 0.4102(5) 0.052(2) Uani 0.762(9) 1 d D U P C 1
C78 C 0.3452(6) 0.8246(6) 0.3825(7) 0.079(3) Uani 0.762(9) 1 d D U P C 1
H78A H 0.315724 0.855830 0.363035 0.118 Uiso 0.762(9) 1 calc R U P C 1
H78B H 0.369157 0.813274 0.345568 0.118 Uiso 0.762(9) 1 calc R U P C 1
H78C H 0.365876 0.849681 0.421518 0.118 Uiso 0.762(9) 1 calc R U P C 1
C80 C 0.2893(5) 0.7703(7) 0.4751(7) 0.059(3) Uani 0.762(9) 1 d D U P C 1
H80A H 0.312322 0.797472 0.510235 0.089 Uiso 0.762(9) 1 calc R U P C 1
H80B H 0.278069 0.724749 0.495923 0.089 Uiso 0.762(9) 1 calc R U P C 1
H80C H 0.257263 0.799094 0.459863 0.089 Uiso 0.762(9) 1 calc R U P C 1
C79 C 0.2840(6) 0.7139(9) 0.3534(8) 0.096(4) Uani 0.762(9) 1 d D U P C 1
H79A H 0.250026 0.740905 0.344774 0.144 Uiso 0.762(9) 1 calc R U P C 1
H79B H 0.276247 0.665060 0.369927 0.144 Uiso 0.762(9) 1 calc R U P C 1
H79C H 0.301827 0.710748 0.309415 0.144 Uiso 0.762(9) 1 calc R U P C 1
C76 C 0.3647(3) 0.6994(4) 0.4356(3) 0.0207(14) Uani 0.762(9) 1 d D U P . .
C81 C 0.3065(5) 0.7271(9) 0.4117(8) 0.021(3) Uani 0.238(9) 1 d D U P C 2
C82 C 0.2920(12) 0.7921(12) 0.4588(15) 0.031(5) Uani 0.238(9) 1 d D U P C 2
H82A H 0.279028 0.773823 0.502792 0.046 Uiso 0.238(9) 1 calc R U P C 2
H82B H 0.263559 0.821260 0.433522 0.046 Uiso 0.238(9) 1 calc R U P C 2
H82C H 0.324162 0.822090 0.469820 0.046 Uiso 0.238(9) 1 calc R U P C 2
C84 C 0.2617(7) 0.6684(11) 0.4115(12) 0.025(4) Uani 0.238(9) 1 d D U P C 2
H84A H 0.273101 0.625161 0.386882 0.037 Uiso 0.238(9) 1 calc R U P C 2
H84B H 0.228119 0.687210 0.387329 0.037 Uiso 0.238(9) 1 calc R U P C 2
H84C H 0.255519 0.655813 0.460316 0.037 Uiso 0.238(9) 1 calc R U P C 2
C83 C 0.3082(10) 0.7540(14) 0.3331(10) 0.036(5) Uani 0.238(9) 1 d D U P C 2
H83A H 0.335748 0.791828 0.331234 0.053 Uiso 0.238(9) 1 calc R U P C 2
H83B H 0.272761 0.773727 0.316117 0.053 Uiso 0.238(9) 1 calc R U P C 2
H83C H 0.317064 0.713312 0.303115 0.053 Uiso 0.238(9) 1 calc R U P C 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
Cu5 Cu5 2.5247(12) 3_576 ?
Cu5 Cu7 2.6813(8) 3_576 ?
Cu5 Cu1 2.5338(8) 3_576 ?
Cu5 Cu11 2.4371(9) 3_576 ?
Cu5 Cu4 2.7853(9) . ?
Cu5 Cu4 2.6361(9) 3_576 ?
Cu5 C12 2.227(5) 3_576 ?
Cu5 C27 2.050(5) . ?
Cu5 C6 1.931(5) . ?
Cu7 Cu1 2.7409(9) 3_576 ?
Cu7 Cu3 2.5619(9) 3_576 ?
Cu7 Cu11 2.6057(8) . ?
Cu7 O8 2.078(4) . ?
Cu7 C27 2.165(5) 3_576 ?
Cu7 C2 2.245(5) 3_576 ?
Cu7 C6 2.128(5) . ?
Cu7 C22 2.184(5) . ?
Cu1 Cu3 2.6881(9) . ?
Cu1 Cu4 2.6698(9) . ?
Cu1 N39 2.069(4) 2_556 ?
Cu1 C12 1.980(5) . ?
Cu1 C2 1.936(5) . ?
Cu3 Cu4 2.6897(10) . ?
Cu3 O35 1.950(4) . ?
Cu3 C27 2.043(5) . ?
Cu3 C2 2.058(5) . ?
Cu3 C28 2.086(5) . ?
Cu11 O10 1.937(4) . ?
Cu11 C12 2.048(5) . ?
Cu11 C27 2.054(5) 3_576 ?
Cu11 C13 2.012(5) . ?
Cu4 O33 1.962(4) . ?
Cu4 C12 2.040(5) . ?
Cu4 C6 2.047(5) . ?
Cu4 C22 2.417(5) . ?
Cu57 Cu58 2.7866(9) . ?
Cu57 Cu47 2.5046(9) 3_666 ?
Cu57 Cu68 2.6430(9) . ?
Cu57 Cu50 2.7156(10) 3_666 ?
Cu57 N64 2.086(5) 4_576 ?
Cu57 C75 1.925(5) . ?
Cu57 C56 1.952(6) . ?
Cu58 Cu47 2.9670(9) . ?
Cu58 Cu68 2.6963(11) . ?
Cu58 Cu50 2.5658(9) 3_666 ?
Cu58 O59 1.945(4) . ?
Cu58 C75 2.056(5) . ?
Cu58 C70 2.053(5) . ?
Cu58 C69 2.126(6) . ?
Cu47 Cu47 2.5561(13) 3_666 ?
Cu47 Cu68 2.6554(8) 3_666 ?
Cu47 Cu68 2.9466(10) . ?
Cu47 Cu50 2.6352(9) 3_666 ?
Cu47 Cu54 2.4755(10) 3_666 ?
Cu47 C56 2.234(6) 3_666 ?
Cu47 C70 2.037(5) . ?
Cu47 C48 1.917(5) . ?
Cu47 C48 2.548(5) 3_666 ?
Cu68 Cu54 3.0579(10) . ?
Cu68 O67 1.976(4) . ?
Cu68 C56 2.069(6) . ?
Cu68 C48 2.059(5) . ?
Cu68 C49 2.322(6) . ?
Cu50 Cu54 2.6299(11) . ?
Cu50 O51 2.058(5) . ?
Cu50 C75 2.196(6) 3_666 ?
Cu50 C70 2.202(5) 3_666 ?
Cu50 C48 2.136(5) . ?
Cu50 C49 2.268(6) . ?
Cu54 O53 1.949(5) . ?
Cu54 C56 2.041(6) . ?
Cu54 C70 2.021(5) 3_666 ?
Cu54 C55 2.010(6) . ?
O8 C9 1.229(7) . ?
F19 C18 1.318(7) . ?
O10 C9 1.239(7) . ?
O33 C34 1.247(7) . ?
F21 C18 1.314(7) . ?
O35 C34 1.239(7) . ?
F20 C18 1.315(7) . ?
O51 C52 1.223(9) . ?
O59 C60 1.233(8) . ?
O53 C52 1.236(9) . ?
O67 C60 1.226(7) . ?
N39 C38 1.331(7) . ?
N39 C40 1.316(8) . ?
N64 C63 1.306(8) . ?
N64 C65 1.319(8) . ?
C9 C18 1.526(8) . ?
C12 C13 1.214(8) . ?
C75 C76 1.175(9) . ?
C27 C28 1.221(8) . ?
C2 C42 1.199(8) . ?
C34 C36 1.494(7) . ?
C56 C55 1.235(9) . ?
C28 C29 1.471(8) . ?
C70 C69 1.213(8) . ?
C48 C49 1.230(8) . ?
C6 C22 1.210(7) . ?
C36 C37 1.370(8) . ?
C36 C41 1.362(8) . ?
C37 H37 0.9300 . ?
C37 C38 1.355(8) . ?
C69 C71 1.475(7) . ?
C22 C23 1.487(7) . ?
C38 H38 0.9300 . ?
C23 C24 1.531(7) . ?
C23 C26 1.525(8) . ?
C23 C25 1.518(9) . ?
C13 C14 1.484(8) . ?
C62 H62 0.9300 . ?
C62 C61 1.372(8) . ?
C62 C63 1.373(8) . ?
C42 C43 1.468(9) . ?
C60 C61 1.507(7) . ?
C61 C66 1.363(9) . ?
C29 C30 1.526(9) . ?
C29 C32 1.531(9) . ?
C29 C31 1.508(10) . ?
C63 H63 0.9300 . ?
C52 C89 1.537(11) . ?
C40 H40 0.9300 . ?
C40 C41 1.387(8) . ?
C65 H65 0.9300 . ?
C65 C66 1.374(8) . ?
C55 C85 1.471(9) . ?
C41 H41 0.9300 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C73 C71 1.545(10) . ?
C43 C44 1.513(11) . ?
C43 C46 1.538(12) . ?
C43 C45 1.501(11) . ?
C93 C49 1.478(8) . ?
C93 C94 1.517(11) . ?
C93 C96 1.524(10) . ?
C93 C95 1.518(10) . ?
C71 C72 1.514(10) . ?
C71 C74 1.490(11) . ?
C66 H66 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C14 C15 1.536(12) . ?
C14 C17 1.493(12) . ?
C14 C16 1.507(12) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C85 C86 1.516(12) . ?
C85 C88 1.513(13) . ?
C85 C87 1.520(14) . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9600 . ?
C87 H87C 0.9600 . ?
C106 H10A 0.9600 . ?
C106 H10B 0.9600 . ?
C106 H10C 0.9600 . ?
C106 C105 1.526(12) . ?
C105 C108 1.524(12) . ?
C105 C107 1.533(12) . ?
C105 C104 1.535(12) . ?
C108 H10D 0.9600 . ?
C108 H10E 0.9600 . ?
C108 H10F 0.9600 . ?
C107 H10G 0.9600 . ?
C107 H10H 0.9600 . ?
C107 H10I 0.9600 . ?
C104 C103 1.17(3) . ?
C103 H103 0.9300 . ?
C98 C99 1.516(11) . ?
C98 C97 1.13(2) . ?
C99 C100 1.515(12) . ?
C99 C102 1.532(12) . ?
C99 C101 1.518(12) . ?
C100 H10J 0.9600 . ?
C100 H10K 0.9600 . ?
C100 H10L 0.9600 . ?
C102 H10M 0.9600 . ?
C102 H10N 0.9600 . ?
C102 H10O 0.9600 . ?
C101 H10P 0.9600 . ?
C101 H10Q 0.9600 . ?
C101 H10R 0.9600 . ?
C97 H97 0.9300 . ?
C89 F90 1.284(9) . ?
C89 F92 1.273(9) . ?
C89 F91 1.288(8) . ?
C77 C78 1.517(11) . ?
C77 C80 1.524(10) . ?
C77 C79 1.517(10) . ?
C77 C76 1.483(12) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C76 C81 1.531(11) . ?
C81 C82 1.527(12) . ?
C81 C84 1.522(12) . ?
C81 C83 1.545(12) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 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
Cu5 Cu5 Cu7 84.03(3) 3_576 3_576 ?
Cu5 Cu5 Cu1 88.21(3) 3_576 3_576 ?
Cu5 Cu5 Cu4 59.29(3) 3_576 . ?
Cu5 Cu5 Cu4 65.29(3) 3_576 3_576 ?
Cu7 Cu5 Cu4 93.40(3) 3_576 . ?
Cu1 Cu5 Cu7 141.69(3) 3_576 3_576 ?
Cu1 Cu5 Cu4 114.45(3) 3_576 . ?
Cu1 Cu5 Cu4 62.15(2) 3_576 3_576 ?
Cu11 Cu5 Cu5 131.98(4) 3_576 3_576 ?
Cu11 Cu5 Cu7 60.98(2) 3_576 3_576 ?
Cu11 Cu5 Cu1 99.39(3) 3_576 3_576 ?
Cu11 Cu5 Cu4 76.72(3) 3_576 3_576 ?
Cu11 Cu5 Cu4 145.44(3) 3_576 . ?
Cu4 Cu5 Cu7 80.66(3) 3_576 3_576 ?
Cu4 Cu5 Cu4 124.57(3) 3_576 . ?
C12 Cu5 Cu5 111.36(14) 3_576 3_576 ?
C12 Cu5 Cu7 100.24(13) 3_576 3_576 ?
C12 Cu5 Cu1 48.62(13) 3_576 3_576 ?
C12 Cu5 Cu11 51.85(13) 3_576 3_576 ?
C12 Cu5 Cu4 48.70(14) 3_576 3_576 ?
C12 Cu5 Cu4 162.70(14) 3_576 . ?
C27 Cu5 Cu5 128.05(14) . 3_576 ?
C27 Cu5 Cu7 52.42(14) . 3_576 ?
C27 Cu5 Cu1 143.19(14) . 3_576 ?
C27 Cu5 Cu11 53.63(15) . 3_576 ?
C27 Cu5 Cu4 122.54(15) . 3_576 ?
C27 Cu5 Cu4 92.83(15) . . ?
C27 Cu5 C12 103.9(2) . 3_576 ?
C6 Cu5 Cu5 69.29(14) . 3_576 ?
C6 Cu5 Cu7 139.76(13) . 3_576 ?
C6 Cu5 Cu1 69.04(14) . 3_576 ?
C6 Cu5 Cu11 156.89(14) . 3_576 ?
C6 Cu5 Cu4 47.30(13) . . ?
C6 Cu5 Cu4 112.20(15) . 3_576 ?
C6 Cu5 C12 117.06(19) . 3_576 ?
C6 Cu5 C27 124.9(2) . . ?
Cu5 Cu7 Cu1 80.97(3) 3_576 3_576 ?
Cu3 Cu7 Cu5 71.89(3) 3_576 3_576 ?
Cu3 Cu7 Cu1 60.81(2) 3_576 3_576 ?
Cu3 Cu7 Cu11 100.24(3) 3_576 . ?
Cu11 Cu7 Cu5 54.88(2) . 3_576 ?
Cu11 Cu7 Cu1 135.84(3) . 3_576 ?
O8 Cu7 Cu5 132.61(10) . 3_576 ?
O8 Cu7 Cu1 143.96(11) . 3_576 ?
O8 Cu7 Cu3 111.55(11) . 3_576 ?
O8 Cu7 Cu11 78.84(10) . . ?
O8 Cu7 C27 95.42(17) . 3_576 ?
O8 Cu7 C2 101.99(17) . 3_576 ?
O8 Cu7 C6 137.33(17) . . ?
O8 Cu7 C22 105.68(17) . . ?
C27 Cu7 Cu5 48.63(14) 3_576 3_576 ?
C27 Cu7 Cu1 101.96(14) 3_576 3_576 ?
C27 Cu7 Cu3 50.37(14) 3_576 3_576 ?
C27 Cu7 Cu11 49.95(14) 3_576 . ?
C27 Cu7 C2 99.58(19) 3_576 3_576 ?
C27 Cu7 C22 135.91(19) 3_576 . ?
C2 Cu7 Cu5 112.41(14) 3_576 3_576 ?
C2 Cu7 Cu1 44.32(13) 3_576 3_576 ?
C2 Cu7 Cu3 50.16(13) 3_576 3_576 ?
C2 Cu7 Cu11 149.02(14) 3_576 . ?
C6 Cu7 Cu5 63.66(13) . 3_576 ?
C6 Cu7 Cu1 62.47(13) . 3_576 ?
C6 Cu7 Cu3 111.11(14) . 3_576 ?
C6 Cu7 Cu11 94.39(12) . . ?
C6 Cu7 C27 112.28(19) . 3_576 ?
C6 Cu7 C2 104.43(18) . 3_576 ?
C6 Cu7 C22 32.6(2) . . ?
C22 Cu7 Cu5 90.33(13) . 3_576 ?
C22 Cu7 Cu1 83.17(13) . 3_576 ?
C22 Cu7 Cu3 141.43(14) . 3_576 ?
C22 Cu7 Cu11 96.36(12) . . ?
C22 Cu7 C2 112.78(18) . 3_576 ?
Cu5 Cu1 Cu7 82.64(3) 3_576 3_576 ?
Cu5 Cu1 Cu3 101.39(3) 3_576 . ?
Cu5 Cu1 Cu4 60.81(2) 3_576 . ?
Cu3 Cu1 Cu7 56.30(2) . 3_576 ?
Cu4 Cu1 Cu7 94.67(3) . 3_576 ?
Cu4 Cu1 Cu3 60.26(2) . . ?
N39 Cu1 Cu5 102.14(13) 2_556 3_576 ?
N39 Cu1 Cu7 112.40(14) 2_556 3_576 ?
N39 Cu1 Cu3 152.04(13) 2_556 . ?
N39 Cu1 Cu4 146.53(13) 2_556 . ?
C12 Cu1 Cu5 57.58(14) . 3_576 ?
C12 Cu1 Cu7 134.87(14) . 3_576 ?
C12 Cu1 Cu3 108.03(15) . . ?
C12 Cu1 Cu4 49.34(15) . . ?
C12 Cu1 N39 97.3(2) . 2_556 ?
C2 Cu1 Cu5 135.82(14) . 3_576 ?
C2 Cu1 Cu7 54.11(14) . 3_576 ?
C2 Cu1 Cu3 49.64(15) . . ?
C2 Cu1 Cu4 109.45(15) . . ?
C2 Cu1 N39 102.5(2) . 2_556 ?
C2 Cu1 C12 151.0(2) . . ?
Cu7 Cu3 Cu1 62.89(2) 3_576 . ?
Cu7 Cu3 Cu4 98.49(3) 3_576 . ?
Cu1 Cu3 Cu4 59.53(2) . . ?
O35 Cu3 Cu7 162.90(12) . 3_576 ?
O35 Cu3 Cu1 105.40(13) . . ?
O35 Cu3 Cu4 84.44(12) . . ?
O35 Cu3 C27 142.07(19) . . ?
O35 Cu3 C2 106.03(18) . . ?
O35 Cu3 C28 109.0(2) . . ?
C27 Cu3 Cu7 54.70(15) . 3_576 ?
C27 Cu3 Cu1 107.25(15) . . ?
C27 Cu3 Cu4 95.83(15) . . ?
C27 Cu3 C2 110.4(2) . . ?
C27 Cu3 C28 34.4(2) . . ?
C2 Cu3 Cu7 56.89(14) . 3_576 ?
C2 Cu3 Cu1 45.80(15) . . ?
C2 Cu3 Cu4 104.92(15) . . ?
C2 Cu3 C28 135.2(2) . . ?
C28 Cu3 Cu7 86.58(16) . 3_576 ?
C28 Cu3 Cu1 140.67(15) . . ?
C28 Cu3 Cu4 105.36(15) . . ?
Cu5 Cu11 Cu7 64.14(2) 3_576 . ?
O10 Cu11 Cu5 151.32(12) . 3_576 ?
O10 Cu11 Cu7 90.72(12) . . ?
O10 Cu11 C12 148.32(19) . . ?
O10 Cu11 C27 101.17(19) . 3_576 ?
O10 Cu11 C13 114.5(2) . . ?
C12 Cu11 Cu5 58.79(14) . 3_576 ?
C12 Cu11 Cu7 107.95(14) . . ?
C12 Cu11 C27 110.5(2) . 3_576 ?
C27 Cu11 Cu5 53.51(15) 3_576 3_576 ?
C27 Cu11 Cu7 53.81(14) 3_576 . ?
C13 Cu11 Cu5 93.49(17) . 3_576 ?
C13 Cu11 Cu7 132.73(17) . . ?
C13 Cu11 C12 34.8(2) . . ?
C13 Cu11 C27 142.5(2) . 3_576 ?
Cu5 Cu4 Cu5 55.43(3) 3_576 . ?
Cu5 Cu4 Cu1 57.05(2) 3_576 . ?
Cu5 Cu4 Cu3 98.73(3) 3_576 . ?
Cu1 Cu4 Cu5 80.36(3) . . ?
Cu1 Cu4 Cu3 60.21(2) . . ?
Cu3 Cu4 Cu5 68.43(2) . . ?
O33 Cu4 Cu5 168.01(12) . 3_576 ?
O33 Cu4 Cu5 133.64(13) . . ?
O33 Cu4 Cu1 113.54(11) . . ?
O33 Cu4 Cu3 80.64(13) . . ?
O33 Cu4 C12 113.38(19) . . ?
O33 Cu4 C6 126.26(18) . . ?
O33 Cu4 C22 103.32(17) . . ?
C12 Cu4 Cu5 108.01(14) . . ?
C12 Cu4 Cu5 55.13(14) . 3_576 ?
C12 Cu4 Cu1 47.42(14) . . ?
C12 Cu4 Cu3 106.11(14) . . ?
C12 Cu4 C6 114.4(2) . . ?
C12 Cu4 C22 118.41(19) . . ?
C6 Cu4 Cu5 65.44(14) . 3_576 ?
C6 Cu4 Cu5 43.88(14) . . ?
C6 Cu4 Cu1 116.38(14) . . ?
C6 Cu4 Cu3 107.89(14) . . ?
C6 Cu4 C22 30.02(19) . . ?
C22 Cu4 Cu5 86.57(13) . 3_576 ?
C22 Cu4 Cu5 73.09(12) . . ?
C22 Cu4 Cu1 143.11(13) . . ?
C22 Cu4 Cu3 127.95(12) . . ?
Cu47 Cu57 Cu58 98.15(3) 3_666 . ?
Cu47 Cu57 Cu68 62.04(2) 3_666 . ?
Cu47 Cu57 Cu50 82.07(3) 3_666 3_666 ?
Cu68 Cu57 Cu58 59.48(2) . . ?
Cu68 Cu57 Cu50 97.00(3) . 3_666 ?
Cu50 Cu57 Cu58 55.57(2) 3_666 . ?
N64 Cu57 Cu58 149.29(14) 4_576 . ?
N64 Cu57 Cu47 105.86(14) 4_576 3_666 ?
N64 Cu57 Cu68 150.09(14) 4_576 . ?
N64 Cu57 Cu50 108.72(14) 4_576 3_666 ?
C75 Cu57 Cu58 47.54(16) . . ?
C75 Cu57 Cu47 133.12(17) . 3_666 ?
C75 Cu57 Cu68 105.86(16) . . ?
C75 Cu57 Cu50 53.22(17) . 3_666 ?
C75 Cu57 N64 101.8(2) . 4_576 ?
C75 Cu57 C56 150.0(2) . . ?
C56 Cu57 Cu58 109.60(16) . . ?
C56 Cu57 Cu47 58.61(16) . 3_666 ?
C56 Cu57 Cu68 50.84(16) . . ?
C56 Cu57 Cu50 136.84(17) . 3_666 ?
C56 Cu57 N64 99.3(2) . 4_576 ?
Cu57 Cu58 Cu47 75.92(2) . . ?
Cu68 Cu58 Cu57 57.61(2) . . ?
Cu68 Cu58 Cu47 62.49(2) . . ?
Cu50 Cu58 Cu57 60.81(3) 3_666 . ?
Cu50 Cu58 Cu47 56.33(2) 3_666 . ?
Cu50 Cu58 Cu68 99.38(3) 3_666 . ?
O59 Cu58 Cu57 110.86(13) . . ?
O59 Cu58 Cu47 133.98(15) . . ?
O59 Cu58 Cu68 82.52(14) . . ?
O59 Cu58 Cu50 166.93(15) . 3_666 ?
O59 Cu58 C75 111.5(2) . . ?
O59 Cu58 C70 136.7(2) . . ?
O59 Cu58 C69 104.5(2) . . ?
C75 Cu58 Cu57 43.69(15) . . ?
C75 Cu58 Cu47 103.76(15) . . ?
C75 Cu58 Cu68 100.26(16) . . ?
C75 Cu58 Cu50 55.40(16) . 3_666 ?
C75 Cu58 C69 131.8(2) . . ?
C70 Cu58 Cu57 108.35(15) . . ?
C70 Cu58 Cu47 43.29(15) . . ?
C70 Cu58 Cu68 103.97(16) . . ?
C70 Cu58 Cu50 55.62(15) . 3_666 ?
C70 Cu58 C75 109.3(2) . . ?
C70 Cu58 C69 33.7(2) . . ?
C69 Cu58 Cu57 141.88(15) . . ?
C69 Cu58 Cu47 69.41(15) . . ?
C69 Cu58 Cu68 115.53(16) . . ?
C69 Cu58 Cu50 86.40(15) . 3_666 ?
Cu57 Cu47 Cu58 163.71(3) 3_666 . ?
Cu57 Cu47 Cu47 88.84(4) 3_666 3_666 ?
Cu57 Cu47 Cu68 114.32(3) 3_666 . ?
Cu57 Cu47 Cu68 61.54(2) 3_666 3_666 ?
Cu57 Cu47 Cu50 142.04(3) 3_666 3_666 ?
Cu57 Cu47 C48 101.90(12) 3_666 3_666 ?
Cu47 Cu47 Cu58 92.57(4) 3_666 . ?
Cu47 Cu47 Cu68 68.83(3) 3_666 3_666 ?
Cu47 Cu47 Cu68 57.18(3) 3_666 . ?
Cu47 Cu47 Cu50 82.72(4) 3_666 3_666 ?
Cu68 Cu47 Cu58 133.74(3) 3_666 . ?
Cu68 Cu47 Cu58 54.25(2) . . ?
Cu68 Cu47 Cu68 126.01(3) 3_666 . ?
Cu50 Cu47 Cu58 54.12(2) 3_666 . ?
Cu50 Cu47 Cu68 91.78(3) 3_666 . ?
Cu50 Cu47 Cu68 80.99(3) 3_666 3_666 ?
Cu54 Cu47 Cu57 98.98(3) 3_666 3_666 ?
Cu54 Cu47 Cu58 92.30(3) 3_666 . ?
Cu54 Cu47 Cu47 131.15(4) 3_666 3_666 ?
Cu54 Cu47 Cu68 146.43(3) 3_666 . ?
Cu54 Cu47 Cu68 73.07(3) 3_666 3_666 ?
Cu54 Cu47 Cu50 61.85(3) 3_666 3_666 ?
Cu54 Cu47 C48 87.29(12) 3_666 3_666 ?
C56 Cu47 Cu57 48.24(15) 3_666 3_666 ?
C56 Cu47 Cu58 142.93(15) 3_666 . ?
C56 Cu47 Cu47 114.83(14) 3_666 3_666 ?
C56 Cu47 Cu68 49.15(14) 3_666 3_666 ?
C56 Cu47 Cu68 162.51(15) 3_666 . ?
C56 Cu47 Cu50 102.94(15) 3_666 3_666 ?
C56 Cu47 Cu54 51.04(15) 3_666 3_666 ?
C56 Cu47 C48 92.85(18) 3_666 3_666 ?
C70 Cu47 Cu57 140.21(16) . 3_666 ?
C70 Cu47 Cu58 43.71(15) . . ?
C70 Cu47 Cu47 130.23(16) . 3_666 ?
C70 Cu47 Cu68 119.95(15) . 3_666 ?
C70 Cu47 Cu68 96.34(15) . . ?
C70 Cu47 Cu50 54.43(15) . 3_666 ?
C70 Cu47 Cu54 52.11(15) . 3_666 ?
C70 Cu47 C56 99.9(2) . 3_666 ?
C70 Cu47 C48 102.96(19) . 3_666 ?
C48 Cu47 Cu57 72.47(16) . 3_666 ?
C48 Cu47 Cu58 93.06(16) . . ?
C48 Cu47 Cu58 90.28(12) 3_666 . ?
C48 Cu47 Cu47 67.70(15) . 3_666 ?
C48 Cu47 Cu47 44.12(12) 3_666 3_666 ?
C48 Cu47 Cu68 115.61(15) . 3_666 ?
C48 Cu47 Cu68 46.56(12) 3_666 3_666 ?
C48 Cu47 Cu68 44.06(16) . . ?
C48 Cu47 Cu68 89.82(12) 3_666 . ?
C48 Cu47 Cu50 135.16(17) . 3_666 ?
C48 Cu47 Cu50 48.65(12) 3_666 3_666 ?
C48 Cu47 Cu54 160.10(16) . 3_666 ?
C48 Cu47 C56 119.6(2) . 3_666 ?
C48 Cu47 C70 124.3(2) . . ?
C48 Cu47 C48 111.82(15) . 3_666 ?
Cu57 Cu68 Cu58 62.91(3) . . ?
Cu57 Cu68 Cu47 56.42(2) . 3_666 ?
Cu57 Cu68 Cu47 78.44(3) . . ?
Cu57 Cu68 Cu54 82.89(3) . . ?
Cu58 Cu68 Cu47 63.26(2) . . ?
Cu58 Cu68 Cu54 143.53(3) . . ?
Cu47 Cu68 Cu58 96.80(3) 3_666 . ?
Cu47 Cu68 Cu47 53.99(3) 3_666 . ?
Cu47 Cu68 Cu54 99.44(3) . . ?
Cu47 Cu68 Cu54 50.76(2) 3_666 . ?
O67 Cu68 Cu57 109.06(14) . . ?
O67 Cu68 Cu58 82.99(14) . . ?
O67 Cu68 Cu47 137.91(15) . . ?
O67 Cu68 Cu47 162.39(15) . 3_666 ?
O67 Cu68 Cu54 122.37(15) . . ?
O67 Cu68 C56 108.6(2) . . ?
O67 Cu68 C48 133.6(2) . . ?
O67 Cu68 C49 108.4(2) . . ?
C56 Cu68 Cu57 47.02(16) . . ?
C56 Cu68 Cu58 109.23(16) . . ?
C56 Cu68 Cu47 54.75(15) . 3_666 ?
C56 Cu68 Cu47 105.97(15) . . ?
C56 Cu68 Cu54 41.56(16) . . ?
C56 Cu68 C49 121.7(2) . . ?
C48 Cu68 Cu57 112.54(14) . . ?
C48 Cu68 Cu58 98.16(15) . . ?
C48 Cu68 Cu47 63.96(13) . 3_666 ?
C48 Cu68 Cu47 40.34(15) . . ?
C48 Cu68 Cu54 82.85(14) . . ?
C48 Cu68 C56 114.5(2) . . ?
C48 Cu68 C49 31.9(2) . . ?
C49 Cu68 Cu57 142.34(14) . . ?
C49 Cu68 Cu58 118.58(15) . . ?
C49 Cu68 Cu47 71.29(15) . . ?
C49 Cu68 Cu47 87.26(14) . 3_666 ?
C49 Cu68 Cu54 80.56(14) . . ?
Cu58 Cu50 Cu57 63.61(2) 3_666 3_666 ?
Cu58 Cu50 Cu47 69.55(3) 3_666 3_666 ?
Cu58 Cu50 Cu54 98.62(3) 3_666 . ?
Cu47 Cu50 Cu57 82.89(3) 3_666 3_666 ?
Cu54 Cu50 Cu57 138.97(3) . 3_666 ?
Cu54 Cu50 Cu47 56.09(3) . 3_666 ?
O51 Cu50 Cu57 141.55(15) . 3_666 ?
O51 Cu50 Cu58 114.57(13) . 3_666 ?
O51 Cu50 Cu47 134.41(15) . 3_666 ?
O51 Cu50 Cu54 79.01(15) . . ?
O51 Cu50 C75 102.2(2) . 3_666 ?
O51 Cu50 C70 96.7(2) . 3_666 ?
O51 Cu50 C48 132.77(19) . . ?
O51 Cu50 C49 100.9(2) . . ?
C75 Cu50 Cu57 44.62(14) 3_666 3_666 ?
C75 Cu50 Cu58 50.44(14) 3_666 3_666 ?
C75 Cu50 Cu47 111.11(14) 3_666 3_666 ?
C75 Cu50 Cu54 147.08(13) 3_666 . ?
C75 Cu50 C70 99.30(19) 3_666 3_666 ?
C75 Cu50 C49 119.8(2) 3_666 . ?
C70 Cu50 Cu57 106.30(14) 3_666 3_666 ?
C70 Cu50 Cu58 50.30(14) 3_666 3_666 ?
C70 Cu50 Cu47 48.81(15) 3_666 3_666 ?
C70 Cu50 Cu54 48.46(14) 3_666 . ?
C70 Cu50 C49 131.8(2) 3_666 . ?
C48 Cu50 Cu57 65.11(15) . 3_666 ?
C48 Cu50 Cu58 112.64(14) . 3_666 ?
C48 Cu50 Cu47 63.53(14) . 3_666 ?
C48 Cu50 Cu54 92.77(15) . . ?
C48 Cu50 C75 108.6(2) . 3_666 ?
C48 Cu50 C70 112.2(2) . 3_666 ?
C48 Cu50 C49 32.3(2) . . ?
C49 Cu50 Cu57 86.33(15) . 3_666 ?
C49 Cu50 Cu58 144.25(15) . 3_666 ?
C49 Cu50 Cu47 88.88(15) . 3_666 ?
C49 Cu50 Cu54 91.70(15) . . ?
Cu47 Cu54 Cu68 56.17(2) 3_666 . ?
Cu47 Cu54 Cu50 62.06(3) 3_666 . ?
Cu50 Cu54 Cu68 73.89(3) . . ?
O53 Cu54 Cu47 150.06(16) . 3_666 ?
O53 Cu54 Cu68 128.56(15) . . ?
O53 Cu54 Cu50 89.70(16) . . ?
O53 Cu54 C56 148.8(2) . . ?
O53 Cu54 C70 103.9(2) . 3_666 ?
O53 Cu54 C55 114.7(2) . . ?
C56 Cu54 Cu47 58.34(16) . 3_666 ?
C56 Cu54 Cu68 42.27(16) . . ?
C56 Cu54 Cu50 108.98(16) . . ?
C70 Cu54 Cu47 52.71(16) 3_666 3_666 ?
C70 Cu54 Cu68 104.85(15) 3_666 . ?
C70 Cu54 Cu50 54.64(15) 3_666 . ?
C70 Cu54 C56 107.3(2) 3_666 . ?
C55 Cu54 Cu47 93.79(19) . 3_666 ?
C55 Cu54 Cu68 62.20(18) . . ?
C55 Cu54 Cu50 135.99(18) . . ?
C55 Cu54 C56 35.5(2) . . ?
C55 Cu54 C70 138.6(3) . 3_666 ?
C9 O8 Cu7 123.0(4) . . ?
C9 O10 Cu11 116.6(4) . . ?
C34 O33 Cu4 123.5(4) . . ?
C34 O35 Cu3 120.8(4) . . ?
C52 O51 Cu50 123.9(5) . . ?
C60 O59 Cu58 123.9(4) . . ?
C52 O53 Cu54 116.8(5) . . ?
C60 O67 Cu68 122.2(4) . . ?
C38 N39 Cu1 122.3(4) . 2_546 ?
C40 N39 Cu1 120.3(4) . 2_546 ?
C40 N39 C38 117.4(5) . . ?
C63 N64 Cu57 120.4(4) . 4_575 ?
C63 N64 C65 118.4(5) . . ?
C65 N64 Cu57 120.9(4) . 4_575 ?
O8 C9 O10 129.7(5) . . ?
O8 C9 C18 117.3(5) . . ?
O10 C9 C18 113.1(5) . . ?
Cu1 C12 Cu5 73.80(17) . 3_576 ?
Cu1 C12 Cu11 140.5(3) . . ?
Cu1 C12 Cu4 83.2(2) . . ?
Cu11 C12 Cu5 69.36(15) . 3_576 ?
Cu4 C12 Cu5 76.17(16) . 3_576 ?
Cu4 C12 Cu11 100.9(2) . . ?
C13 C12 Cu5 140.1(4) . 3_576 ?
C13 C12 Cu1 142.1(4) . . ?
C13 C12 Cu11 71.0(3) . . ?
C13 C12 Cu4 116.0(4) . . ?
Cu57 C75 Cu58 88.8(2) . . ?
Cu57 C75 Cu50 82.2(2) . 3_666 ?
Cu58 C75 Cu50 74.15(18) . 3_666 ?
C76 C75 Cu57 152.7(5) . . ?
C76 C75 Cu58 110.3(4) . . ?
C76 C75 Cu50 121.0(5) . 3_666 ?
Cu5 C27 Cu7 78.94(18) . 3_576 ?
Cu5 C27 Cu11 72.86(17) . 3_576 ?
Cu3 C27 Cu5 97.6(2) . . ?
Cu3 C27 Cu7 74.93(16) . 3_576 ?
Cu3 C27 Cu11 150.9(3) . 3_576 ?
Cu11 C27 Cu7 76.23(18) 3_576 3_576 ?
C28 C27 Cu5 129.3(4) . . ?
C28 C27 Cu7 140.8(4) . 3_576 ?
C28 C27 Cu3 74.7(3) . . ?
C28 C27 Cu11 132.8(4) . 3_576 ?
Cu1 C2 Cu7 81.58(18) . 3_576 ?
Cu1 C2 Cu3 84.6(2) . . ?
Cu3 C2 Cu7 72.95(15) . 3_576 ?
C42 C2 Cu7 113.6(4) . 3_576 ?
C42 C2 Cu1 159.1(5) . . ?
C42 C2 Cu3 112.9(4) . . ?
O33 C34 C36 116.6(5) . . ?
O35 C34 O33 126.9(5) . . ?
O35 C34 C36 116.5(5) . . ?
F19 C18 C9 111.3(5) . . ?
F21 C18 F19 107.0(5) . . ?
F21 C18 F20 108.1(5) . . ?
F21 C18 C9 113.2(5) . . ?
F20 C18 F19 105.8(5) . . ?
F20 C18 C9 111.0(5) . . ?
Cu57 C56 Cu47 73.16(19) . 3_666 ?
Cu57 C56 Cu68 82.1(2) . . ?
Cu57 C56 Cu54 143.0(3) . . ?
Cu68 C56 Cu47 76.11(19) . 3_666 ?
Cu54 C56 Cu47 70.62(17) . 3_666 ?
Cu54 C56 Cu68 96.2(2) . . ?
C55 C56 Cu57 144.0(5) . . ?
C55 C56 Cu47 141.4(5) . 3_666 ?
C55 C56 Cu68 111.2(5) . . ?
C55 C56 Cu54 70.9(4) . . ?
C27 C28 Cu3 70.9(3) . . ?
C27 C28 C29 162.5(6) . . ?
C29 C28 Cu3 126.5(4) . . ?
Cu58 C70 Cu50 74.08(18) . 3_666 ?
Cu47 C70 Cu58 93.0(2) . . ?
Cu47 C70 Cu50 76.76(18) . 3_666 ?
Cu54 C70 Cu58 150.5(3) 3_666 . ?
Cu54 C70 Cu47 75.18(18) 3_666 . ?
Cu54 C70 Cu50 76.90(18) 3_666 3_666 ?
C69 C70 Cu58 76.5(4) . . ?
C69 C70 Cu47 131.4(5) . . ?
C69 C70 Cu50 140.1(5) . 3_666 ?
C69 C70 Cu54 131.5(5) . 3_666 ?
Cu47 C48 Cu47 68.18(15) . 3_666 ?
Cu47 C48 Cu68 95.6(2) . . ?
Cu47 C48 Cu50 115.6(2) . . ?
Cu68 C48 Cu47 69.48(15) . 3_666 ?
Cu68 C48 Cu50 110.0(2) . . ?
Cu50 C48 Cu47 67.82(13) . 3_666 ?
C49 C48 Cu47 162.6(5) . . ?
C49 C48 Cu47 127.9(4) . 3_666 ?
C49 C48 Cu68 85.9(4) . . ?
C49 C48 Cu50 79.8(4) . . ?
Cu5 C6 Cu7 118.3(2) . . ?
Cu5 C6 Cu4 88.82(19) . . ?
Cu4 C6 Cu7 111.0(2) . . ?
C22 C6 Cu5 163.9(4) . . ?
C22 C6 Cu7 76.3(3) . . ?
C22 C6 Cu4 92.1(3) . . ?
C37 C36 C34 121.9(5) . . ?
C41 C36 C34 120.0(5) . . ?
C41 C36 C37 118.0(5) . . ?
C36 C37 H37 120.2 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C70 C69 Cu58 69.8(4) . . ?
C70 C69 C71 165.2(6) . . ?
C71 C69 Cu58 125.0(4) . . ?
Cu7 C22 Cu4 96.70(19) . . ?
C6 C22 Cu7 71.2(3) . . ?
C6 C22 Cu4 57.8(3) . . ?
C6 C22 C23 164.4(5) . . ?
C23 C22 Cu7 123.1(4) . . ?
C23 C22 Cu4 121.3(3) . . ?
N39 C38 C37 123.2(5) . . ?
N39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C22 C23 C24 109.1(5) . . ?
C22 C23 C26 109.2(5) . . ?
C22 C23 C25 107.9(5) . . ?
C26 C23 C24 110.5(5) . . ?
C25 C23 C24 110.0(5) . . ?
C25 C23 C26 110.2(5) . . ?
C12 C13 Cu11 74.2(3) . . ?
C12 C13 C14 160.1(6) . . ?
C14 C13 Cu11 125.5(4) . . ?
C61 C62 H62 120.6 . . ?
C61 C62 C63 118.8(6) . . ?
C63 C62 H62 120.6 . . ?
C2 C42 C43 179.1(7) . . ?
O59 C60 C61 114.9(5) . . ?
O67 C60 O59 127.8(5) . . ?
O67 C60 C61 117.3(5) . . ?
C62 C61 C60 119.9(5) . . ?
C66 C61 C62 117.9(5) . . ?
C66 C61 C60 122.2(5) . . ?
C28 C29 C30 107.3(6) . . ?
C28 C29 C32 109.6(5) . . ?
C28 C29 C31 110.2(5) . . ?
C30 C29 C32 109.9(6) . . ?
C31 C29 C30 109.7(6) . . ?
C31 C29 C32 110.1(6) . . ?
N64 C63 C62 123.1(6) . . ?
N64 C63 H63 118.4 . . ?
C62 C63 H63 118.4 . . ?
O51 C52 O53 130.1(7) . . ?
O51 C52 C89 112.9(7) . . ?
O53 C52 C89 116.9(7) . . ?
N39 C40 H40 118.6 . . ?
N39 C40 C41 122.8(5) . . ?
C41 C40 H40 118.6 . . ?
N64 C65 H65 118.9 . . ?
N64 C65 C66 122.1(6) . . ?
C66 C65 H65 118.9 . . ?
C56 C55 Cu54 73.6(4) . . ?
C56 C55 C85 159.2(7) . . ?
C85 C55 Cu54 127.0(5) . . ?
C36 C41 C40 119.0(6) . . ?
C36 C41 H41 120.5 . . ?
C40 C41 H41 120.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
C42 C43 C44 108.2(6) . . ?
C42 C43 C46 107.6(6) . . ?
C42 C43 C45 108.9(7) . . ?
C44 C43 C46 108.6(7) . . ?
C45 C43 C44 110.9(7) . . ?
C45 C43 C46 112.6(8) . . ?
C49 C93 C94 109.4(6) . . ?
C49 C93 C96 107.9(5) . . ?
C49 C93 C95 110.1(5) . . ?
C94 C93 C96 108.3(6) . . ?
C94 C93 C95 110.3(6) . . ?
C95 C93 C96 110.9(6) . . ?
C69 C71 C73 107.8(5) . . ?
C69 C71 C72 110.4(5) . . ?
C69 C71 C74 107.8(6) . . ?
C72 C71 C73 108.6(6) . . ?
C74 C71 C73 110.2(6) . . ?
C74 C71 C72 112.0(6) . . ?
C61 C66 C65 119.6(6) . . ?
C61 C66 H66 120.2 . . ?
C65 C66 H66 120.2 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Cu50 C49 Cu68 96.9(2) . . ?
C48 C49 Cu68 62.2(4) . . ?
C48 C49 Cu50 68.0(3) . . ?
C48 C49 C93 164.7(6) . . ?
C93 C49 Cu68 120.3(4) . . ?
C93 C49 Cu50 124.3(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C93 C96 H96A 109.5 . . ?
C93 C96 H96B 109.5 . . ?
C93 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C13 C14 C15 107.2(6) . . ?
C13 C14 C17 110.5(6) . . ?
C13 C14 C16 107.9(6) . . ?
C17 C14 C15 109.3(7) . . ?
C17 C14 C16 111.3(8) . . ?
C16 C14 C15 110.6(8) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C55 C85 C86 107.4(7) . . ?
C55 C85 C88 109.1(7) . . ?
C55 C85 C87 109.2(7) . . ?
C86 C85 C87 111.9(8) . . ?
C88 C85 C86 109.5(9) . . ?
C88 C85 C87 109.6(8) . . ?
C93 C95 H95A 109.5 . . ?
C93 C95 H95B 109.5 . . ?
C93 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H10A C106 H10B 109.5 . . ?
H10A C106 H10C 109.5 . . ?
H10B C106 H10C 109.5 . . ?
C105 C106 H10A 109.5 . . ?
C105 C106 H10B 109.5 . . ?
C105 C106 H10C 109.5 . . ?
C106 C105 C107 109.2(13) . . ?
C106 C105 C104 105.5(13) . . ?
C108 C105 C106 110.3(13) . . ?
C108 C105 C107 111.4(14) . . ?
C108 C105 C104 108.6(13) . . ?
C107 C105 C104 111.6(14) . . ?
C105 C108 H10D 109.5 . . ?
C105 C108 H10E 109.5 . . ?
C105 C108 H10F 109.5 . . ?
H10D C108 H10E 109.5 . . ?
H10D C108 H10F 109.5 . . ?
H10E C108 H10F 109.5 . . ?
C105 C107 H10G 109.5 . . ?
C105 C107 H10H 109.5 . . ?
C105 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C103 C104 C105 178(3) . . ?
C104 C103 H103 180.0 . . ?
C97 C98 C99 178.6(18) . . ?
C98 C99 C102 107.9(11) . . ?
C98 C99 C101 109.4(12) . . ?
C100 C99 C98 109.7(12) . . ?
C100 C99 C102 109.8(13) . . ?
C100 C99 C101 110.7(12) . . ?
C101 C99 C102 109.2(13) . . ?
C99 C100 H10J 109.5 . . ?
C99 C100 H10K 109.5 . . ?
C99 C100 H10L 109.5 . . ?
H10J C100 H10K 109.5 . . ?
H10J C100 H10L 109.5 . . ?
H10K C100 H10L 109.5 . . ?
C99 C102 H10M 109.5 . . ?
C99 C102 H10N 109.5 . . ?
C99 C102 H10O 109.5 . . ?
H10M C102 H10N 109.5 . . ?
H10M C102 H10O 109.5 . . ?
H10N C102 H10O 109.5 . . ?
C99 C101 H10P 109.5 . . ?
C99 C101 H10Q 109.5 . . ?
C99 C101 H10R 109.5 . . ?
H10P C101 H10Q 109.5 . . ?
H10P C101 H10R 109.5 . . ?
H10Q C101 H10R 109.5 . . ?
C98 C97 H97 180.0 . . ?
F90 C89 C52 112.5(7) . . ?
F90 C89 F91 102.3(8) . . ?
F92 C89 C52 112.1(7) . . ?
F92 C89 F90 110.9(9) . . ?
F92 C89 F91 105.3(8) . . ?
F91 C89 C52 113.0(7) . . ?
C78 C77 C80 109.7(9) . . ?
C78 C77 C79 112.8(10) . . ?
C79 C77 C80 109.1(10) . . ?
C76 C77 C78 112.8(8) . . ?
C76 C77 C80 106.1(8) . . ?
C76 C77 C79 106.1(8) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C75 C76 C77 171.8(8) . . ?
C75 C76 C81 165.1(9) . . ?
C76 C81 C83 106.2(12) . . ?
C82 C81 C76 109.8(13) . . ?
C82 C81 C83 109.1(15) . . ?
C84 C81 C76 114.6(12) . . ?
C84 C81 C82 109.7(14) . . ?
C84 C81 C83 107.2(14) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 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
Cu5 C12 C13 Cu11 -6.6(6) 3_576 . . . ?
Cu5 C12 C13 C14 167.6(15) 3_576 . . . ?
Cu5 C27 C28 Cu3 87.3(4) . . . . ?
Cu5 C27 C28 C29 -96.3(19) . . . . ?
Cu5 C6 C22 Cu7 155.7(15) . . . . ?
Cu5 C6 C22 Cu4 -93.2(15) . . . . ?
Cu5 C6 C22 C23 -2(3) . . . . ?
Cu7 O8 C9 O10 14.6(9) . . . . ?
Cu7 O8 C9 C18 -165.5(4) . . . . ?
Cu7 C27 C28 Cu3 -40.4(6) 3_576 . . . ?
Cu7 C27 C28 C29 136.1(16) 3_576 . . . ?
Cu7 C6 C22 Cu4 111.10(19) . . . . ?
Cu7 C6 C22 C23 -157.3(19) . . . . ?
Cu7 C22 C23 C24 -46.4(6) . . . . ?
Cu7 C22 C23 C26 74.4(5) . . . . ?
Cu7 C22 C23 C25 -165.9(4) . . . . ?
Cu1 N39 C38 C37 -179.0(4) 2_546 . . . ?
Cu1 N39 C40 C41 179.7(5) 2_546 . . . ?
Cu1 C12 C13 Cu11 -152.4(7) . . . . ?
Cu1 C12 C13 C14 22(2) . . . . ?
Cu3 O35 C34 O33 0.2(8) . . . . ?
Cu3 O35 C34 C36 178.9(3) . . . . ?
Cu3 C27 C28 C29 176.4(19) . . . . ?
Cu3 C28 C29 C30 164.1(4) . . . . ?
Cu3 C28 C29 C32 44.8(7) . . . . ?
Cu3 C28 C29 C31 -76.5(7) . . . . ?
Cu11 O10 C9 O8 -9.1(8) . . . . ?
Cu11 O10 C9 C18 171.0(4) . . . . ?
Cu11 C12 C13 C14 174.2(19) . . . . ?
Cu11 C27 C28 Cu3 -168.9(5) 3_576 . . . ?
Cu11 C27 C28 C29 8(2) 3_576 . . . ?
Cu11 C13 C14 C15 60.6(8) . . . . ?
Cu11 C13 C14 C17 -58.4(8) . . . . ?
Cu11 C13 C14 C16 179.8(7) . . . . ?
Cu4 O33 C34 O35 17.9(8) . . . . ?
Cu4 O33 C34 C36 -160.8(3) . . . . ?
Cu4 C12 C13 Cu11 93.2(3) . . . . ?
Cu4 C12 C13 C14 -92.6(19) . . . . ?
Cu4 C6 C22 Cu7 -111.10(19) . . . . ?
Cu4 C6 C22 C23 91.6(19) . . . . ?
Cu4 C22 C23 C24 -170.4(4) . . . . ?
Cu4 C22 C23 C26 -49.6(6) . . . . ?
Cu4 C22 C23 C25 70.2(5) . . . . ?
Cu57 N64 C63 C62 -172.1(5) 4_575 . . . ?
Cu57 N64 C65 C66 173.6(5) 4_575 . . . ?
Cu57 C75 C76 C81 -165(3) . . . . ?
Cu57 C56 C55 Cu54 164.1(7) . . . . ?
Cu57 C56 C55 C85 -8(2) . . . . ?
Cu58 O59 C60 O67 7.7(9) . . . . ?
Cu58 O59 C60 C61 -171.6(4) . . . . ?
Cu58 C75 C76 C81 63(3) . . . . ?
Cu58 C70 C69 C71 -178(2) . . . . ?
Cu58 C69 C71 C73 -50.4(7) . . . . ?
Cu58 C69 C71 C72 68.0(7) . . . . ?
Cu58 C69 C71 C74 -169.4(5) . . . . ?
Cu47 C56 C55 Cu54 5.0(7) 3_666 . . . ?
Cu47 C56 C55 C85 -167.1(15) 3_666 . . . ?
Cu47 C70 C69 Cu58 -81.9(5) . . . . ?
Cu47 C70 C69 C71 100(2) . . . . ?
Cu47 C48 C49 Cu68 95.8(16) . . . . ?
Cu47 C48 C49 Cu68 -59.9(4) 3_666 . . . ?
Cu47 C48 C49 Cu50 51.2(4) 3_666 . . . ?
Cu47 C48 C49 Cu50 -153.1(17) . . . . ?
Cu47 C48 C49 C93 -8(4) . . . . ?
Cu47 C48 C49 C93 -164(2) 3_666 . . . ?
Cu68 O67 C60 O59 -0.5(9) . . . . ?
Cu68 O67 C60 C61 178.8(4) . . . . ?
Cu68 C56 C55 Cu54 -89.3(3) . . . . ?
Cu68 C56 C55 C85 98.6(19) . . . . ?
Cu68 C48 C49 Cu50 111.1(2) . . . . ?
Cu68 C48 C49 C93 -104(2) . . . . ?
Cu50 O51 C52 O53 -10.4(11) . . . . ?
Cu50 O51 C52 C89 170.7(4) . . . . ?
Cu50 C75 C76 C81 -20(3) 3_666 . . . ?
Cu50 C70 C69 Cu58 43.3(6) 3_666 . . . ?
Cu50 C70 C69 C71 -135(2) 3_666 . . . ?
Cu50 C48 C49 Cu68 -111.1(2) . . . . ?
Cu50 C48 C49 C93 145(2) . . . . ?
Cu54 O53 C52 O51 7.1(10) . . . . ?
Cu54 O53 C52 C89 -174.0(5) . . . . ?
Cu54 C56 C55 C85 -172(2) . . . . ?
Cu54 C70 C69 Cu58 169.2(6) 3_666 . . . ?
Cu54 C70 C69 C71 -9(3) 3_666 . . . ?
Cu54 C55 C85 C86 -177.1(7) . . . . ?
Cu54 C55 C85 C88 -58.5(10) . . . . ?
Cu54 C55 C85 C87 61.4(9) . . . . ?
O8 C9 C18 F19 -117.4(6) . . . . ?
O8 C9 C18 F21 3.2(8) . . . . ?
O8 C9 C18 F20 125.0(6) . . . . ?
O10 C9 C18 F19 62.5(6) . . . . ?
O10 C9 C18 F21 -176.8(5) . . . . ?
O10 C9 C18 F20 -55.0(7) . . . . ?
O33 C34 C36 C37 -11.5(8) . . . . ?
O33 C34 C36 C41 168.8(5) . . . . ?
O35 C34 C36 C37 169.7(5) . . . . ?
O35 C34 C36 C41 -10.1(8) . . . . ?
O51 C52 C89 F90 -63.6(10) . . . . ?
O51 C52 C89 F92 170.5(8) . . . . ?
O51 C52 C89 F91 51.6(9) . . . . ?
O59 C60 C61 C62 -20.2(8) . . . . ?
O59 C60 C61 C66 158.8(6) . . . . ?
O53 C52 C89 F90 117.3(9) . . . . ?
O53 C52 C89 F92 -8.6(11) . . . . ?
O53 C52 C89 F91 -127.5(8) . . . . ?
O67 C60 C61 C62 160.4(6) . . . . ?
O67 C60 C61 C66 -20.6(9) . . . . ?
N39 C40 C41 C36 -1.1(11) . . . . ?
N64 C65 C66 C61 -2.2(11) . . . . ?
C12 C13 C14 C15 -112.6(19) . . . . ?
C12 C13 C14 C17 128.4(18) . . . . ?
C12 C13 C14 C16 7(2) . . . . ?
C75 C76 C81 C82 127(3) . . . . ?
C75 C76 C81 C84 3(4) . . . . ?
C75 C76 C81 C83 -115(3) . . . . ?
C27 C28 C29 C30 -12(2) . . . . ?
C27 C28 C29 C32 -131.0(18) . . . . ?
C27 C28 C29 C31 107.7(19) . . . . ?
C34 C36 C37 C38 -179.7(5) . . . . ?
C34 C36 C41 C40 -179.6(6) . . . . ?
C56 C55 C85 C86 -7(2) . . . . ?
C56 C55 C85 C88 112.0(19) . . . . ?
C56 C55 C85 C87 -128.1(19) . . . . ?
C70 C69 C71 C73 127(2) . . . . ?
C70 C69 C71 C72 -114(2) . . . . ?
C70 C69 C71 C74 8(3) . . . . ?
C6 C22 C23 C24 107.7(18) . . . . ?
C6 C22 C23 C26 -131.5(18) . . . . ?
C6 C22 C23 C25 -12(2) . . . . ?
C36 C37 C38 N39 -0.3(9) . . . . ?
C37 C36 C41 C40 0.6(9) . . . . ?
C38 N39 C40 C41 0.9(10) . . . . ?
C62 C61 C66 C65 2.3(10) . . . . ?
C60 C61 C66 C65 -176.7(6) . . . . ?
C61 C62 C63 N64 -0.8(11) . . . . ?
C63 N64 C65 C66 0.5(10) . . . . ?
C63 C62 C61 C60 178.1(6) . . . . ?
C63 C62 C61 C66 -0.9(10) . . . . ?
C40 N39 C38 C37 -0.1(9) . . . . ?
C65 N64 C63 C62 1.0(11) . . . . ?
C41 C36 C37 C38 0.1(8) . . . . ?
C94 C93 C49 Cu68 44.2(7) . . . . ?
C94 C93 C49 Cu50 -80.4(7) . . . . ?
C94 C93 C49 C48 139(2) . . . . ?
C96 C93 C49 Cu68 -73.3(7) . . . . ?
C96 C93 C49 Cu50 162.1(5) . . . . ?
C96 C93 C49 C48 22(3) . . . . ?
C95 C93 C49 Cu68 165.6(5) . . . . ?
C95 C93 C49 Cu50 41.0(8) . . . . ?
C95 C93 C49 C48 -99(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_vrf_PLAT029_1c                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low. 0.944 Why?
RESPONSE: 
Complete dataset could not be collected due to the limited
availabilit of synchrotron beam time.
;
####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 2362323'
loop_
_audit_author_name
_audit_author_address
'zheng liu'
;Huazhong University of Science and Technology
China
;
_audit_update_record             
;
2024-06-12 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-06-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C76 H84 Cu14 F12 N2 O12'
_chemical_formula_sum            'C76 H84 Cu14 F12 N2 O12'
_chemical_formula_weight         2335.01
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   13.0606(8)
_cell_length_b                   23.9965(14)
_cell_length_c                   28.2045(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8839.5(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      24.49
_cell_measurement_theta_min      2.22
_shelx_estimated_absorpt_T_max   0.552
_shelx_estimated_absorpt_T_min   0.431
_exptl_absorpt_coefficient_mu    3.371
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.5238
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1773 before and 0.0799 after correction.
The Ratio of minimum to maximum transmission is 0.7030.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            105319
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.365
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'ARINAX MD2'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.0
_diffrn_source_power             0.0
_diffrn_source_voltage           0.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.953
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.990
_reflns_number_gt                13695
_reflns_number_total             16064
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.118
_refine_diff_density_min         -1.511
_refine_diff_density_rms         0.162
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.46(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1073
_refine_ls_number_reflns         16064
_refine_ls_number_restraints     986
_refine_ls_R_factor_all          0.0841
_refine_ls_R_factor_gt           0.0689
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0467P)²+106.3166P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1770
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.54(5)
 0.46(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C6-C11 = C11-C10
 1.37 with sigma of 0.02
 C71-C74 = C71-C73
 1.55 with sigma of 0.02
 C70-C71 = C71-C72
 1.54 with sigma of 0.02
 C12-C9 = C15-C14
 1.38 with sigma of 0.02
 C7-C6
 1.36 with sigma of 0.02
 C9-C8 = C8-C15
 1.37 with sigma of 0.02
 N13-C12 = N13-C14
 1.33 with sigma of 0.02
 C25-C24 = C24-C27
 1.54 with sigma of 0.02
 C24-C26 = C24-C23
 1.55 with sigma of 0.02
 C91-C90 = C90-C94
 1.54 with sigma of 0.02
 C90-C96 = C90-C89
 1.55 with sigma of 0.02
 C93-C90 = C92-C90 = C95-C90
 1.54 with sigma of 0.02
 C70-C74 = C70-C73
 2.52 with sigma of 0.04
 N13-C15
 2.39 with sigma of 0.04
 C70-C72
 2.56 with sigma of 0.04
 C7-C11 = C6-C10
 2.37 with sigma of 0.04
 C9-C15
 2.35 with sigma of 0.04
 N13-C9
 2.4 with sigma of 0.04
 C12-C8
 2.36 with sigma of 0.04
 C8-C14
 2.37 with sigma of 0.04
 C25-C27
 2.56 with sigma of 0.04
 C25-C26 = C25-C23
 2.52 with sigma of 0.04
 C91-C94
 2.56 with sigma of 0.04
 C91-C96 = C91-C89
 2.52 with sigma of 0.04
 C89-C92
 2.5 with sigma of 0.04
 C89-C93
 2.5 with sigma of 0.04
 C89-C95
 2.5 with sigma of 0.04
 C92-C95
 2.5 with sigma of 0.04
 C92-C93
 2.5 with sigma of 0.04
 C93-C95
 2.5 with sigma of 0.04
 C71-C72 \\sim C71-C74 \\sim C71-C73 \\sim C71-C70
 with sigma of 0.02
 C72-C74 \\sim C72-C73 \\sim C74-C73
 with sigma of 0.04
 C70-C72 \\sim C70-C74 \\sim C70-C73
 with sigma of 0.04
 C7-C6 \\sim C6-C11 \\sim C11-C10
 with sigma of 0.02
 C6-C10 \\sim C11-C7
 with sigma of 0.04
 C12-C9 \\sim C9-C8 \\sim C8-C15 \\sim C15-C14
 with sigma of 0.02
 N13-C15 \\sim N13-C9
 with sigma of 0.04
 C8-C14 \\sim C8-C12 \\sim C15-C9 \\sim C14-C12
 with sigma of 0.04
 N13-C12 \\sim N13-C14
 with sigma of 0.02
 C24-C27 \\sim C24-C26 \\sim C24-C23 \\sim C24-C25
 with sigma of 0.02
 C27-C26 \\sim C27-C23 \\sim C26-C23
 with sigma of 0.04
 C25-C27 \\sim C25-C26 \\sim C25-C23
 with sigma of 0.04
 C90-C94 \\sim C90-C96 \\sim C90-C89 \\sim C90-C91
 with sigma of 0.02
 C94-C96 \\sim C94-C89 \\sim C96-C89
 with sigma of 0.04
 C91-C94 \\sim C91-C96 \\sim C91-C89
 with sigma of 0.04
 C91-C90 \\sim C95-C90
 with sigma of 0.02
 C90-C94 \\sim C90-C93
 with sigma of 0.02
 C90-C96 \\sim C90-C92
 with sigma of 0.02
4. Restrained planarity
 C7, C6, C11, C10
 with sigma of 0.1
 N13, C12, C9, C8, C15, C14
 with sigma of 0.1
 C7, C6, C11, C10, N13, C12, C9, C8, C15, C14
 with sigma of 0.01
 N85, C78, C79, C80, C81, C82, C83, C104, C105, C84
 with sigma of 0.1
5. Rigid bond restraints
 C38, C70, C71, C72, C74, C73
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C7, C6, C11, C10, N13, C12, C9, C8, C15, C14, O4, O16, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N85, C78, C104, C83, C82, C79, C105, C80, C84, C81
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C88
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C19, C106, C107, C108, C109, C110
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C35, C113, C111, C112, C115, C114
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C2, C116, C117, C118, C120, C119
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C64, C55, C66, C65, C68, C67
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C50, C41, C51, C52, C54, C53
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O77, N85, C76, C78, C79, C80, C81, C82, C83, O75, C104, C105, C84
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C88, C91, C90, C94, C96, C89
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C88, C90, C89, C93, C92, C95
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
6. Uiso/Uaniso restraints and constraints
C70 \\sim C71 \\sim C72 \\sim C74 \\sim C73: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C7 \\sim C6 \\sim C11 \\sim C10: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
N13 \\sim C12 \\sim C9 \\sim C8 \\sim C15 \\sim C14: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
C25 \\sim C24 \\sim C27 \\sim C26 \\sim C23: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
C91 \\sim C90 \\sim C94 \\sim C96 \\sim C89: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Uanis(C38) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of 0.005 and
sigma for terminal atoms of 0.01
Uanis(O4) \\sim Ueq, Uanis(O16) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C6) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C10) \\sim Ueq,
Uanis(N13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C8)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C14) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(N85) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C83)
\\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C105) \\sim Ueq,
Uanis(C80) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(C81) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C19) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C107) \\sim Ueq, Uanis(C108)
\\sim Ueq, Uanis(C109) \\sim Ueq, Uanis(C110) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C35) \\sim Ueq, Uanis(C113) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C112)
\\sim Ueq, Uanis(C115) \\sim Ueq, Uanis(C114) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C2) \\sim Ueq, Uanis(C116) \\sim Ueq, Uanis(C117) \\sim Ueq, Uanis(C118)
\\sim Ueq, Uanis(C120) \\sim Ueq, Uanis(C119) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C64) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C66) \\sim Ueq, Uanis(C65)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C67) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq, Uanis(C41) \\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52)
\\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O77) \\sim Ueq, Uanis(N85) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq,
Uanis(C82) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(O75) \\sim Ueq, Uanis(C104)
\\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C84) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C94)
\\sim Ueq, Uanis(C96) \\sim Ueq, Uanis(C89) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C88) \\sim Ueq, Uanis(C90) \\sim Ueq, Uanis(C89) \\sim Ueq, Uanis(C93)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C95) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
7. Rigid body (RIGU) restrains
 C70, C71, C72, C74, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C7, C6, C11, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C12, C9, C8, C15, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C25, C24, C27, C26, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C90, C94, C96, C89
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
8. Others
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=1-FVAR(1)
 Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=FVAR(1)
9.a Riding coordinates:
 C66(H66A,H66B,H66C)
9.b Me refined with riding coordinates:
 C72(H72A,H72B,H72C), C74(H74A,H74B,H74C), C73(H73A,H73B,H73C)
9.c Aromatic/amide H refined with riding coordinates:
 C79(H79), C82(H82), C83(H83), C104(H104), C105(H105), C84(H84), C7(H7),
 C10(H10), C11(H11), C12(H12), C15(H15), C14(H14)
9.d Fitted hexagon refined as free rotating group:
 C78(C79,C80,C81,C82,C83), C7(C8,C9,C10,C11,C6)
9.e Idealised Me refined as rotating group:
 C113(H11A,H11B,H11C), C108(H10A,H10B,H10C), C68(H68A,H68B,H68C), C115(H11D,
 H11E,H11F), C67(H67A,H67B,H67C), C110(H11G,H11H,H11I), C118(H11J,H11K,H11L),
 C52(H52A,H52B,H52C), C120(H12A,H12B,H12C), C109(H10D,H10E,H10F), C119(H11M,
 H11N,H11O), C114(H11P,H11Q,H11R), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C),
 C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C26(H26A,H26B,H26C), C91(H91A,H91B,
 H91C), C94(H94A,H94B,H94C), C96(H96A,H96B,H96C), C93(H93A,H93B,H93C), C92(H92A,
 H92B,H92C), C95(H95A,H95B,H95C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cu18 Cu 0.57818(17) 0.21904(8) 0.59930(9) 0.0293(5) Uani 1 1 d . . . . .
Cu20 Cu 0.57628(17) 0.32594(9) 0.63035(9) 0.0316(5) Uani 1 1 d . . . . .
Cu86 Cu 0.3772(2) 0.32286(9) 0.76712(10) 0.0362(5) Uani 1 1 d . . . . .
Cu3 Cu 0.44416(18) 0.17988(9) 0.66805(10) 0.0336(5) Uani 1 1 d . . . . .
Cu87 Cu 0.39242(17) 0.28953(8) 0.67153(9) 0.0292(5) Uani 1 1 d . . . . .
Cu39 Cu 0.4068(2) 0.25121(10) 0.47718(11) 0.0470(7) Uani 1 1 d . . . . .
Cu36 Cu 0.42798(18) 0.38687(9) 0.56258(9) 0.0322(5) Uani 1 1 d . . . . .
Cu17 Cu 0.5654(2) 0.11725(9) 0.61991(10) 0.0396(6) Uani 1 1 d . . . . .
Cu40 Cu 0.5981(2) 0.21392(9) 0.50993(9) 0.0353(6) Uani 1 1 d . . . . .
Cu1 Cu 0.41523(17) 0.28430(8) 0.58356(9) 0.0292(5) Uani 1 1 d . . . . .
Cu56 Cu 0.41726(18) 0.17816(10) 0.55177(10) 0.0353(6) Uani 1 1 d . . . . .
Cu37 Cu 0.54613(19) 0.32243(9) 0.51341(10) 0.0365(6) Uani 1 1 d . . . . .
Cu21 Cu 0.57909(19) 0.25327(10) 0.70633(10) 0.0376(6) Uani 1 1 d . . . . .
Cu42 Cu 0.6220(3) 0.18532(13) 0.41492(12) 0.0583(8) Uani 1 1 d . . . . .
O77 O 0.4442(11) 0.4449(5) 0.5138(6) 0.044(3) Uani 1 1 d . U . . .
N85 N 0.6122(11) 0.6158(6) 0.3134(5) 0.037(3) Uani 1 1 d . U . . .
F32 F 0.8343(9) 0.3982(6) 0.7413(6) 0.064(4) Uani 1 1 d . . . . .
C76 C 0.5036(14) 0.4350(7) 0.4789(7) 0.031(3) Uani 1 1 d . U . . .
O30 O 0.6682(10) 0.3678(5) 0.6755(6) 0.037(3) Uani 1 1 d . . . . .
O43 O 0.7476(14) 0.1494(7) 0.4435(7) 0.061(5) Uani 1 1 d . . . . .
C22 C 0.6037(16) 0.1854(8) 0.6644(9) 0.040(5) Uani 1 1 d . . . . .
F34 F 0.7027(10) 0.4534(5) 0.7388(6) 0.056(4) Uani 1 1 d . . . . .
O28 O 0.6446(13) 0.3160(6) 0.7399(7) 0.054(4) Uani 1 1 d . . . . .
C44 C 0.7885(18) 0.1686(8) 0.4798(8) 0.043(5) Uani 1 1 d . . . . .
F33 F 0.7153(11) 0.3965(6) 0.7959(6) 0.061(4) Uani 1 1 d . . . . .
O57 O 0.3265(11) 0.1336(6) 0.5077(6) 0.045(4) Uani 1 1 d . . . . .
C78 C 0.5081(9) 0.4796(4) 0.4420(4) 0.037(4) Uani 1 1 d G U . . .
C79 C 0.5964(8) 0.4860(5) 0.4151(5) 0.047(4) Uani 1 1 d G U . . .
H79 H 0.651968 0.462496 0.419933 0.057 Uiso 1 1 calc R U . . .
C80 C 0.6017(6) 0.5277(4) 0.3809(4) 0.036(4) Uani 1 1 d G U . . .
C81 C 0.5186(7) 0.5629(4) 0.3737(3) 0.029(3) Uani 1 1 d G U . . .
C82 C 0.4303(7) 0.5565(4) 0.4006(4) 0.033(3) Uani 1 1 d G U . . .
H82 H 0.374686 0.580003 0.395793 0.040 Uiso 1 1 calc R U . . .
C83 C 0.4250(8) 0.5148(5) 0.4348(4) 0.041(4) Uani 1 1 d G U . . .
H83 H 0.365904 0.510508 0.452833 0.049 Uiso 1 1 calc R U . . .
O69 O 0.7616(11) 0.1984(6) 0.5110(6) 0.045(3) Uani 1 1 d . . . . .
O4 O 0.4310(14) 0.1072(6) 0.7061(8) 0.057(4) Uani 1 1 d . U . . .
O97 O 0.2322(10) 0.3054(6) 0.6698(6) 0.042(3) Uani 1 1 d . . . . .
C2 C 0.3585(15) 0.2151(7) 0.6101(7) 0.034(4) Uani 1 1 d . U . . .
F101 F 0.0505(12) 0.3535(7) 0.6523(5) 0.068(4) Uani 1 1 d . . . . .
O75 O 0.5628(12) 0.3935(6) 0.4746(6) 0.047(4) Uani 1 1 d . U . . .
F61 F 0.2865(13) 0.0496(6) 0.4480(7) 0.080(5) Uani 1 1 d . . . . .
F63 F 0.1596(11) 0.1017(6) 0.4411(6) 0.062(4) Uani 1 1 d . . . . .
C29 C 0.6776(15) 0.3571(8) 0.7187(8) 0.036(5) Uani 1 1 d . . . . .
C31 C 0.7294(16) 0.4018(9) 0.7498(9) 0.042(5) Uani 1 1 d . . . . .
F103 F 0.0613(11) 0.4007(7) 0.7170(7) 0.078(5) Uani 1 1 d . . . . .
C104 C 0.6919(13) 0.5800(8) 0.3209(6) 0.042(4) Uani 1 1 d . U . . .
H104 H 0.751516 0.586692 0.303752 0.051 Uiso 1 1 calc R U . . .
F62 F 0.2725(15) 0.1074(7) 0.3898(5) 0.081(5) Uani 1 1 d . . . . .
C35 C 0.4283(16) 0.3561(7) 0.6329(9) 0.037(4) Uani 1 1 d . U . . .
O99 O 0.2401(14) 0.3546(7) 0.7383(6) 0.057(4) Uani 1 1 d . . . . .
C50 C 0.5427(18) 0.2615(10) 0.4093(9) 0.050(5) Uani 1 1 d . U . . .
F102 F 0.0244(10) 0.3129(9) 0.7223(6) 0.087(6) Uani 1 1 d . . . . .
C41 C 0.5640(17) 0.2490(8) 0.4496(8) 0.040(4) Uani 1 1 d . U . . .
C116 C 0.3019(17) 0.1842(8) 0.6315(9) 0.044(4) Uani 1 1 d . U . . .
C113 C 0.4326(19) 0.4639(9) 0.7042(10) 0.049(5) Uani 1 1 d . U . . .
H11A H 0.376719 0.446534 0.720656 0.074 Uiso 1 1 calc R U . . .
H11B H 0.441297 0.501285 0.715627 0.074 Uiso 1 1 calc R U . . .
H11C H 0.494243 0.443063 0.709748 0.074 Uiso 1 1 calc R U . . .
C64 C 0.5681(15) 0.0955(7) 0.5490(8) 0.035(4) Uani 1 1 d . U . . .
C55 C 0.5670(14) 0.1472(7) 0.5536(7) 0.030(4) Uani 1 1 d . U . . .
O59 O 0.3364(15) 0.1885(6) 0.4426(6) 0.057(5) Uani 1 1 d . . . . .
C111 C 0.4253(16) 0.4079(8) 0.6300(9) 0.040(4) Uani 1 1 d . U . . .
C112 C 0.4097(16) 0.4651(7) 0.6510(9) 0.042(4) Uani 1 1 d . U . . .
C105 C 0.6931(14) 0.5364(8) 0.3504(7) 0.048(5) Uani 1 1 d . U . . .
H105 H 0.748928 0.512437 0.351791 0.058 Uiso 1 1 calc R U . . .
F48 F 0.9226(16) 0.1019(11) 0.4647(12) 0.167(14) Uani 1 1 d . . . . .
C88 C 0.4264(16) 0.2544(8) 0.7316(8) 0.036(4) Uani 1 1 d . U . . .
C66 C 0.478(3) 0.0037(12) 0.5526(14) 0.104(10) Uani 1 1 d . U . . .
H66A H 0.412874 0.020500 0.545140 0.155 Uiso 1 1 d R U . . .
H66B H 0.488734 0.005280 0.586230 0.155 Uiso 1 1 d R U . . .
H66C H 0.477424 -0.034490 0.542440 0.155 Uiso 1 1 d R U . . .
F47 F 0.9651(15) 0.1838(11) 0.4679(12) 0.157(13) Uani 1 1 d . . . . .
C100 C 0.0847(19) 0.3545(9) 0.6980(8) 0.049(6) Uani 1 1 d . . . . .
C108 C 0.8116(18) 0.3398(11) 0.4848(9) 0.055(5) Uani 1 1 d . U . . .
H10A H 0.819049 0.300400 0.480222 0.083 Uiso 1 1 calc R U . . .
H10B H 0.874627 0.358165 0.476799 0.083 Uiso 1 1 calc R U . . .
H10C H 0.757783 0.353534 0.464701 0.083 Uiso 1 1 calc R U . . .
F49 F 0.9355(16) 0.1450(11) 0.5259(8) 0.128(10) Uani 1 1 d . . . . .
C19 C 0.6323(16) 0.2870(7) 0.5714(8) 0.037(4) Uani 1 1 d . U . . .
C65 C 0.5725(17) 0.0365(8) 0.5316(9) 0.046(5) Uani 1 1 d . U . . .
C58 C 0.3152(15) 0.1453(9) 0.4659(9) 0.043(5) Uani 1 1 d . . . . .
C107 C 0.7852(18) 0.3516(11) 0.5362(9) 0.056(5) Uani 1 1 d . U . . .
C68 C 0.560(2) 0.0384(10) 0.4785(11) 0.058(6) Uani 1 1 d . U . . .
H68A H 0.605380 0.065677 0.465444 0.088 Uiso 1 1 calc R U . . .
H68B H 0.490361 0.048145 0.470933 0.088 Uiso 1 1 calc R U . . .
H68C H 0.575281 0.002435 0.465401 0.088 Uiso 1 1 calc R U . . .
C117 C 0.201(2) 0.1554(13) 0.6471(12) 0.073(6) Uani 1 1 d . U . . .
C115 C 0.3018(18) 0.4837(10) 0.6421(9) 0.058(5) Uani 1 1 d . U . . .
H11D H 0.255888 0.462312 0.661503 0.087 Uiso 1 1 calc R U . . .
H11E H 0.285187 0.478086 0.609300 0.087 Uiso 1 1 calc R U . . .
H11F H 0.295271 0.522475 0.649813 0.087 Uiso 1 1 calc R U . . .
C106 C 0.6898(17) 0.3198(8) 0.5508(9) 0.044(5) Uani 1 1 d . U . . .
O16 O 0.5489(14) 0.0587(5) 0.6653(8) 0.060(4) Uani 1 1 d . U . . .
C67 C 0.673(2) 0.0105(11) 0.5450(12) 0.089(8) Uani 1 1 d . U . . .
H67A H 0.677598 -0.026201 0.531593 0.134 Uiso 1 1 calc R U . . .
H67B H 0.678299 0.008157 0.578867 0.134 Uiso 1 1 calc R U . . .
H67C H 0.728287 0.032996 0.532965 0.134 Uiso 1 1 calc R U . . .
C84 C 0.5288(12) 0.6066(6) 0.3377(6) 0.030(3) Uani 1 1 d . U . . .
H84 H 0.472383 0.629153 0.331731 0.036 Uiso 1 1 calc R U . . .
C60 C 0.2578(17) 0.1001(9) 0.4356(9) 0.043(5) Uani 1 1 d . . . . .
C110 C 0.8657(18) 0.3393(14) 0.5736(10) 0.080(7) Uani 1 1 d . U . . .
H11G H 0.835031 0.340936 0.604499 0.121 Uiso 1 1 calc R U . . .
H11H H 0.919631 0.366340 0.571522 0.121 Uiso 1 1 calc R U . . .
H11I H 0.893417 0.302690 0.568449 0.121 Uiso 1 1 calc R U . . .
C38 C 0.3905(15) 0.3202(7) 0.5174(7) 0.030(4) Uani 1 1 d . U . . .
C46 C 0.9045(18) 0.1500(11) 0.4852(15) 0.072(9) Uani 1 1 d . . . . .
C51 C 0.510(2) 0.2884(10) 0.3627(9) 0.064(5) Uani 1 1 d . U . . .
C118 C 0.187(3) 0.1639(14) 0.7002(13) 0.087(8) Uani 1 1 d . U . . .
H11J H 0.178750 0.202885 0.706821 0.130 Uiso 1 1 calc R U . . .
H11K H 0.245434 0.149859 0.716849 0.130 Uiso 1 1 calc R U . . .
H11L H 0.126649 0.144188 0.710482 0.130 Uiso 1 1 calc R U . . .
C52 C 0.455(3) 0.2451(13) 0.3303(12) 0.091(9) Uani 1 1 d . U . . .
H52A H 0.424692 0.263897 0.303735 0.136 Uiso 1 1 calc R U . . .
H52B H 0.402409 0.226491 0.348121 0.136 Uiso 1 1 calc R U . . .
H52C H 0.503759 0.218222 0.319185 0.136 Uiso 1 1 calc R U . . .
C120 C 0.116(2) 0.1841(14) 0.6214(13) 0.099(9) Uani 1 1 d . U . . .
H12A H 0.052338 0.175395 0.636472 0.149 Uiso 1 1 calc R U . . .
H12B H 0.114730 0.171596 0.589098 0.149 Uiso 1 1 calc R U . . .
H12C H 0.127230 0.223620 0.622215 0.149 Uiso 1 1 calc R U . . .
C109 C 0.771(3) 0.4125(11) 0.5409(11) 0.083(7) Uani 1 1 d . U . . .
H10D H 0.714863 0.424167 0.521249 0.124 Uiso 1 1 calc R U . . .
H10E H 0.832248 0.431272 0.531156 0.124 Uiso 1 1 calc R U . . .
H10F H 0.756271 0.421455 0.573368 0.124 Uiso 1 1 calc R U . . .
C119 C 0.232(3) 0.0863(12) 0.6348(14) 0.102(9) Uani 1 1 d . U . . .
H11M H 0.289045 0.075040 0.654111 0.153 Uiso 1 1 calc R U . . .
H11N H 0.249973 0.082668 0.601958 0.153 Uiso 1 1 calc R U . . .
H11O H 0.174187 0.062960 0.641665 0.153 Uiso 1 1 calc R U . . .
C98 C 0.1968(13) 0.3366(7) 0.7010(7) 0.030(4) Uani 1 1 d . . . . .
C114 C 0.486(2) 0.5045(9) 0.6235(10) 0.064(6) Uani 1 1 d . U . . .
H11P H 0.472853 0.542557 0.632032 0.096 Uiso 1 1 calc R U . . .
H11Q H 0.476481 0.499854 0.590001 0.096 Uiso 1 1 calc R U . . .
H11R H 0.555185 0.495020 0.631765 0.096 Uiso 1 1 calc R U . . .
C5 C 0.485(2) 0.0641(11) 0.6984(12) 0.075(6) Uani 1 1 d . U . . .
C7 C 0.3968(15) 0.0113(8) 0.7647(8) 0.104(8) Uani 1 1 d DG U . . .
H7 H 0.339682 0.033624 0.759544 0.125 Uiso 1 1 calc R U . . .
C8 C 0.3937(14) -0.0303(8) 0.7989(6) 0.120(8) Uani 1 1 d DG U . . .
C9 C 0.4791(17) -0.0638(6) 0.8066(6) 0.113(8) Uani 1 1 d DG U . . .
C10 C 0.5674(15) -0.0556(8) 0.7801(8) 0.114(9) Uani 1 1 d DG U . . .
H10 H 0.624506 -0.077944 0.785205 0.137 Uiso 1 1 calc R U . . .
C11 C 0.5705(15) -0.0140(9) 0.7458(8) 0.096(8) Uani 1 1 d DG U . . .
H11 H 0.629574 -0.008501 0.728023 0.115 Uiso 1 1 calc R U . . .
C6 C 0.4851(18) 0.0194(7) 0.7381(7) 0.084(7) Uani 1 1 d DG U . . .
N13 N 0.390(2) -0.1148(11) 0.8675(9) 0.124(9) Uani 1 1 d D U . . .
C12 C 0.474(2) -0.1056(10) 0.8416(8) 0.117(9) Uani 1 1 d D U . . .
H12 H 0.531979 -0.127564 0.846927 0.141 Uiso 1 1 calc R U . . .
C15 C 0.3063(18) -0.0394(11) 0.8262(9) 0.129(9) Uani 1 1 d D U . . .
H15 H 0.248264 -0.017437 0.822088 0.155 Uiso 1 1 calc R U . . .
C14 C 0.307(2) -0.0821(11) 0.8601(9) 0.128(9) Uani 1 1 d D U . . .
H14 H 0.248974 -0.088219 0.878125 0.153 Uiso 1 1 calc R U . . .
C54 C 0.606(2) 0.3110(13) 0.3401(10) 0.085(7) Uani 1 1 d . U . . .
H54A H 0.651282 0.324956 0.364337 0.128 Uiso 1 1 calc R U . . .
H54B H 0.589107 0.340663 0.318709 0.128 Uiso 1 1 calc R U . . .
H54C H 0.640245 0.281770 0.322946 0.128 Uiso 1 1 calc R U . . .
C53 C 0.441(3) 0.3369(13) 0.3748(10) 0.090(8) Uani 1 1 d . U . . .
H53A H 0.370905 0.326398 0.369806 0.135 Uiso 1 1 calc R U . . .
H53B H 0.457545 0.368055 0.354850 0.135 Uiso 1 1 calc R U . . .
H53C H 0.450755 0.347071 0.407393 0.135 Uiso 1 1 calc R U . . .
C25 C 0.833(2) 0.1342(13) 0.6570(13) 0.140(14) Uani 1 1 d D U . . .
H25A H 0.812265 0.146123 0.625956 0.211 Uiso 1 1 calc R U . . .
H25B H 0.803144 0.098611 0.663870 0.211 Uiso 1 1 calc R U . . .
H25C H 0.906474 0.131115 0.657943 0.211 Uiso 1 1 calc R U . . .
C24 C 0.7975(15) 0.1772(10) 0.6942(10) 0.100(8) Uani 1 1 d D U . . .
C27 C 0.857(2) 0.2314(11) 0.6941(13) 0.118(11) Uani 1 1 d D U . . .
H27A H 0.928138 0.223771 0.699764 0.177 Uiso 1 1 calc R U . . .
H27B H 0.831266 0.255380 0.718576 0.177 Uiso 1 1 calc R U . . .
H27C H 0.849444 0.249346 0.663875 0.177 Uiso 1 1 calc R U . . .
C26 C 0.801(2) 0.1513(17) 0.7438(11) 0.159(15) Uani 1 1 d D U . . .
H26A H 0.765643 0.116290 0.743507 0.239 Uiso 1 1 calc R U . . .
H26B H 0.769292 0.175962 0.766069 0.239 Uiso 1 1 calc R U . . .
H26C H 0.871314 0.145305 0.752759 0.239 Uiso 1 1 calc R U . . .
C23 C 0.6863(15) 0.1913(8) 0.6823(9) 0.053(5) Uani 1 1 d D U . . .
C70 C 0.3023(16) 0.3130(9) 0.5003(9) 0.055(5) Uani 1 1 d D U . . .
C71 C 0.1872(16) 0.3198(8) 0.4941(7) 0.076(5) Uani 1 1 d D U . . .
C72 C 0.161(2) 0.3797(9) 0.5082(10) 0.080(6) Uani 1 1 d D U . . .
H72A H 0.088863 0.385761 0.504777 0.119 Uiso 1 1 calc R U . . .
H72B H 0.180567 0.385850 0.540640 0.119 Uiso 1 1 calc R U . . .
H72C H 0.197693 0.405178 0.488141 0.119 Uiso 1 1 calc R U . . .
C74 C 0.130(2) 0.2758(11) 0.5239(11) 0.097(7) Uani 1 1 d D U . . .
H74A H 0.057461 0.280353 0.519793 0.145 Uiso 1 1 calc R U . . .
H74B H 0.149721 0.239169 0.513762 0.145 Uiso 1 1 calc R U . . .
H74C H 0.147053 0.280510 0.556782 0.145 Uiso 1 1 calc R U . . .
C73 C 0.158(2) 0.3118(13) 0.4416(9) 0.103(8) Uani 1 1 d D U . . .
H73A H 0.085325 0.316128 0.437961 0.154 Uiso 1 1 calc R U . . .
H73B H 0.192687 0.339114 0.422622 0.154 Uiso 1 1 calc R U . . .
H73C H 0.177729 0.275135 0.431477 0.154 Uiso 1 1 calc R U . . .
C91 C 0.420(5) 0.1527(13) 0.8159(18) 0.060(13) Uani 0.32(4) 1 d D U P A 1
H91A H 0.353247 0.153650 0.801469 0.091 Uiso 0.32(4) 1 calc R U P A 1
H91B H 0.414834 0.136134 0.846790 0.091 Uiso 0.32(4) 1 calc R U P A 1
H91C H 0.465299 0.130954 0.796552 0.091 Uiso 0.32(4) 1 calc R U P A 1
C90 C 0.4616(15) 0.2124(7) 0.8204(6) 0.059(5) Uani 1 1 d D U . . .
C94 C 0.578(2) 0.211(4) 0.829(2) 0.078(14) Uani 0.32(4) 1 d D U P A 1
H94A H 0.591286 0.216255 0.862180 0.117 Uiso 0.32(4) 1 calc R U P A 1
H94B H 0.610147 0.239707 0.811043 0.117 Uiso 0.32(4) 1 calc R U P A 1
H94C H 0.604207 0.175195 0.819364 0.117 Uiso 0.32(4) 1 calc R U P A 1
C96 C 0.410(5) 0.241(2) 0.8627(14) 0.066(14) Uani 0.32(4) 1 d D U P A 1
H96A H 0.371637 0.272289 0.851836 0.099 Uiso 0.32(4) 1 calc R U P A 1
H96B H 0.461872 0.253038 0.884626 0.099 Uiso 0.32(4) 1 calc R U P A 1
H96C H 0.365466 0.214863 0.878183 0.099 Uiso 0.32(4) 1 calc R U P A 1
C89 C 0.4406(15) 0.2433(7) 0.7743(6) 0.038(4) Uani 1 1 d D U . . .
C93 C 0.490(4) 0.1520(9) 0.8099(11) 0.068(9) Uani 0.68(4) 1 d D U P A 2
H93A H 0.538765 0.150877 0.784544 0.102 Uiso 0.68(4) 1 calc R U P A 2
H93B H 0.429454 0.131816 0.800797 0.102 Uiso 0.68(4) 1 calc R U P A 2
H93C H 0.518907 0.135320 0.837738 0.102 Uiso 0.68(4) 1 calc R U P A 2
C92 C 0.547(3) 0.2423(14) 0.8469(14) 0.071(10) Uani 0.68(4) 1 d D U P A 2
H92A H 0.591084 0.260613 0.824598 0.106 Uiso 0.68(4) 1 calc R U P A 2
H92B H 0.585819 0.215755 0.864932 0.106 Uiso 0.68(4) 1 calc R U P A 2
H92C H 0.517807 0.269467 0.867971 0.106 Uiso 0.68(4) 1 calc R U P A 2
C95 C 0.366(3) 0.215(2) 0.8521(12) 0.089(12) Uani 0.68(4) 1 d D U P A 2
H95A H 0.343197 0.252795 0.854416 0.134 Uiso 0.68(4) 1 calc R U P A 2
H95B H 0.383148 0.201282 0.883161 0.134 Uiso 0.68(4) 1 calc R U P A 2
H95C H 0.313175 0.192318 0.838648 0.134 Uiso 0.68(4) 1 calc R U P 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
Cu18 Cu20 2.711(3) . ?
Cu18 Cu3 2.776(3) . ?
Cu18 Cu17 2.516(3) . ?
Cu18 Cu40 2.537(4) . ?
Cu18 Cu1 2.679(2) . ?
Cu18 Cu56 2.679(3) . ?
Cu18 C22 2.03(2) . ?
Cu18 C55 2.157(18) . ?
Cu18 C19 1.944(19) . ?
Cu20 Cu87 2.807(3) . ?
Cu20 Cu1 2.677(3) . ?
Cu20 Cu21 2.763(4) . ?
Cu20 O30 2.018(14) . ?
Cu20 C35 2.07(2) . ?
Cu20 C19 2.04(2) . ?
Cu86 Cu87 2.819(4) . ?
Cu86 N85 1.973(15) 2_665 ?
Cu86 O99 2.110(17) . ?
Cu86 C88 2.03(2) . ?
Cu86 C89 2.091(17) . ?
Cu3 Cu87 2.718(3) . ?
Cu3 Cu17 2.571(4) . ?
Cu3 Cu21 2.715(3) . ?
Cu3 C22 2.09(2) . ?
Cu3 O4 2.056(16) . ?
Cu3 C2 2.15(2) . ?
Cu3 C116 2.13(2) . ?
Cu3 C88 2.54(2) . ?
Cu87 Cu1 2.502(3) . ?
Cu87 Cu21 2.768(4) . ?
Cu87 O97 2.128(14) . ?
Cu87 C2 2.527(18) . ?
Cu87 C35 1.99(2) . ?
Cu87 C88 1.94(2) . ?
Cu39 Cu40 2.809(4) . ?
Cu39 Cu56 2.742(4) . ?
Cu39 Cu37 2.697(4) . ?
Cu39 C41 2.20(2) . ?
Cu39 O59 2.016(15) . ?
Cu39 C38 2.019(19) . ?
Cu39 C70 2.12(2) . ?
Cu36 Cu1 2.537(3) . ?
Cu36 Cu37 2.588(3) . ?
Cu36 O77 1.970(14) . ?
Cu36 C35 2.12(2) . ?
Cu36 C111 1.97(3) . ?
Cu36 C38 2.102(19) . ?
Cu17 C22 2.12(2) . ?
Cu17 C64 2.07(2) . ?
Cu17 C55 2.00(2) . ?
Cu17 O16 1.912(18) . ?
Cu40 Cu56 2.776(4) . ?
Cu40 Cu37 2.692(3) . ?
Cu40 Cu42 2.784(4) . ?
Cu40 O69 2.168(15) . ?
Cu40 C41 1.95(2) . ?
Cu40 C55 2.060(19) . ?
Cu40 C19 2.51(2) . ?
Cu1 Cu56 2.700(3) . ?
Cu1 Cu37 2.770(4) . ?
Cu1 C2 1.966(19) . ?
Cu1 C35 2.223(19) . ?
Cu1 C38 2.08(2) . ?
Cu56 O57 2.024(15) . ?
Cu56 C2 2.02(2) . ?
Cu56 C55 2.092(17) . ?
Cu37 O75 2.040(14) . ?
Cu37 C41 2.53(2) . ?
Cu37 C19 2.16(2) . ?
Cu37 C106 2.15(2) . ?
Cu37 C38 2.04(2) . ?
Cu21 C22 2.04(2) . ?
Cu21 O28 1.973(15) . ?
Cu21 C88 2.12(2) . ?
Cu21 C23 2.15(2) . ?
Cu42 O43 2.022(18) . ?
Cu42 C50 2.11(2) . ?
Cu42 C41 1.96(2) . ?
Cu42 N13 2.16(3) 2_654 ?
O77 C76 1.27(2) . ?
N85 C104 1.37(2) . ?
N85 C84 1.31(2) . ?
F32 C31 1.39(3) . ?
C76 C78 1.494(19) . ?
C76 O75 1.27(2) . ?
O30 C29 1.25(3) . ?
O43 C44 1.24(3) . ?
C22 C23 1.20(3) . ?
F34 C31 1.32(2) . ?
O28 C29 1.23(2) . ?
C44 O69 1.19(3) . ?
C44 C46 1.59(3) . ?
F33 C31 1.32(3) . ?
O57 C58 1.22(3) . ?
C78 C79 1.3900 . ?
C78 C83 1.3900 . ?
C79 H79 0.9300 . ?
C79 C80 1.3900 . ?
C80 C81 1.3900 . ?
C80 C105 1.486(19) . ?
C81 C82 1.3900 . ?
C81 C84 1.466(16) . ?
C82 H82 0.9300 . ?
C82 C83 1.3900 . ?
C83 H83 0.9300 . ?
O4 C5 1.27(3) . ?
O97 C98 1.24(2) . ?
C2 C116 1.21(3) . ?
F101 C100 1.36(3) . ?
F61 C60 1.31(3) . ?
F63 C60 1.29(3) . ?
C29 C31 1.54(3) . ?
F103 C100 1.27(3) . ?
C104 H104 0.9300 . ?
C104 C105 1.34(2) . ?
F62 C60 1.32(3) . ?
C35 C111 1.25(3) . ?
O99 C98 1.27(3) . ?
C50 C41 1.21(3) . ?
C50 C51 1.53(3) . ?
F102 C100 1.44(3) . ?
C116 C117 1.55(3) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C113 C112 1.53(4) . ?
C64 C55 1.25(2) . ?
C64 C65 1.50(3) . ?
O59 C58 1.26(3) . ?
C111 C112 1.51(3) . ?
C112 C115 1.50(3) . ?
C112 C114 1.58(3) . ?
C105 H105 0.9300 . ?
F48 C46 1.31(4) . ?
C88 C89 1.25(3) . ?
C66 H66A 0.9601 . ?
C66 H66B 0.9601 . ?
C66 H66C 0.9598 . ?
C66 C65 1.58(4) . ?
F47 C46 1.23(3) . ?
C100 C98 1.53(3) . ?
C108 H10A 0.9600 . ?
C108 H10B 0.9600 . ?
C108 H10C 0.9600 . ?
C108 C107 1.52(4) . ?
F49 C46 1.22(4) . ?
C19 C106 1.23(3) . ?
C65 C68 1.51(4) . ?
C65 C67 1.50(3) . ?
C58 C60 1.57(3) . ?
C107 C106 1.52(3) . ?
C107 C110 1.52(3) . ?
C107 C109 1.48(4) . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C117 C118 1.52(4) . ?
C117 C120 1.49(4) . ?
C117 C119 1.74(5) . ?
C115 H11D 0.9600 . ?
C115 H11E 0.9600 . ?
C115 H11F 0.9600 . ?
O16 C5 1.26(4) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C84 H84 0.9300 . ?
C110 H11G 0.9600 . ?
C110 H11H 0.9600 . ?
C110 H11I 0.9600 . ?
C38 C70 1.26(3) . ?
C51 C52 1.56(4) . ?
C51 C54 1.51(4) . ?
C51 C53 1.51(4) . ?
C118 H11J 0.9600 . ?
C118 H11K 0.9600 . ?
C118 H11L 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?
C109 H10D 0.9600 . ?
C109 H10E 0.9600 . ?
C109 H10F 0.9600 . ?
C119 H11M 0.9600 . ?
C119 H11N 0.9600 . ?
C119 H11O 0.9600 . ?
C114 H11P 0.9600 . ?
C114 H11Q 0.9600 . ?
C114 H11R 0.9600 . ?
C5 C6 1.55(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.3900 . ?
C7 C6 1.3900 . ?
C8 C9 1.3900 . ?
C8 C15 1.395(17) . ?
C9 C10 1.3900 . ?
C9 C12 1.409(17) . ?
C10 H10 0.9300 . ?
C10 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C6 1.3900 . ?
N13 C12 1.34(2) . ?
N13 C14 1.350(19) . ?
C12 H12 0.9300 . ?
C15 H15 0.9300 . ?
C15 C14 1.401(17) . ?
C14 H14 0.9300 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C25 C24 1.545(17) . ?
C24 C27 1.514(17) . ?
C24 C26 1.532(17) . ?
C24 C23 1.527(16) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C70 C71 1.523(16) . ?
C71 C72 1.531(17) . ?
C71 C74 1.543(17) . ?
C71 C73 1.541(17) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C91 H91A 0.9600 . ?
C91 H91B 0.9600 . ?
C91 H91C 0.9600 . ?
C91 C90 1.538(17) . ?
C90 C94 1.537(18) . ?
C90 C96 1.528(18) . ?
C90 C89 1.523(15) . ?
C90 C93 1.523(16) . ?
C90 C92 1.523(16) . ?
C90 C95 1.532(16) . ?
C94 H94A 0.9600 . ?
C94 H94B 0.9600 . ?
C94 H94C 0.9600 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
C92 H92A 0.9600 . ?
C92 H92B 0.9600 . ?
C92 H92C 0.9600 . ?
C95 H95A 0.9600 . ?
C95 H95B 0.9600 . ?
C95 H95C 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
Cu20 Cu18 Cu3 95.10(11) . . ?
Cu17 Cu18 Cu20 147.49(14) . . ?
Cu17 Cu18 Cu3 57.88(9) . . ?
Cu17 Cu18 Cu40 100.92(12) . . ?
Cu17 Cu18 Cu1 123.57(10) . . ?
Cu17 Cu18 Cu56 73.03(10) . . ?
Cu40 Cu18 Cu20 111.58(11) . . ?
Cu40 Cu18 Cu3 137.92(12) . . ?
Cu40 Cu18 Cu1 86.84(8) . . ?
Cu40 Cu18 Cu56 64.24(10) . . ?
Cu1 Cu18 Cu20 59.55(8) . . ?
Cu1 Cu18 Cu3 79.21(8) . . ?
Cu56 Cu18 Cu20 120.07(11) . . ?
Cu56 Cu18 Cu3 74.39(10) . . ?
Cu56 Cu18 Cu1 60.53(8) . . ?
C22 Cu18 Cu20 94.9(6) . . ?
C22 Cu18 Cu3 48.6(6) . . ?
C22 Cu18 Cu17 54.3(6) . . ?
C22 Cu18 Cu40 149.5(6) . . ?
C22 Cu18 Cu1 120.8(6) . . ?
C22 Cu18 Cu56 115.8(6) . . ?
C22 Cu18 C55 103.5(8) . . ?
C55 Cu18 Cu20 161.5(5) . . ?
C55 Cu18 Cu3 96.0(5) . . ?
C55 Cu18 Cu17 50.1(5) . . ?
C55 Cu18 Cu40 51.3(5) . . ?
C55 Cu18 Cu1 108.3(5) . . ?
C55 Cu18 Cu56 49.8(5) . . ?
C19 Cu18 Cu20 48.7(6) . . ?
C19 Cu18 Cu3 142.8(6) . . ?
C19 Cu18 Cu17 158.7(6) . . ?
C19 Cu18 Cu40 66.5(6) . . ?
C19 Cu18 Cu1 74.4(6) . . ?
C19 Cu18 Cu56 112.9(7) . . ?
C19 Cu18 C22 129.7(9) . . ?
C19 Cu18 C55 116.9(8) . . ?
Cu18 Cu20 Cu87 81.20(9) . . ?
Cu18 Cu20 Cu21 69.71(9) . . ?
Cu1 Cu20 Cu18 59.64(8) . . ?
Cu1 Cu20 Cu87 54.24(8) . . ?
Cu1 Cu20 Cu21 99.05(10) . . ?
Cu21 Cu20 Cu87 59.60(9) . . ?
O30 Cu20 Cu18 132.0(4) . . ?
O30 Cu20 Cu87 113.8(4) . . ?
O30 Cu20 Cu1 164.7(4) . . ?
O30 Cu20 Cu21 79.4(4) . . ?
O30 Cu20 C35 111.1(7) . . ?
O30 Cu20 C19 121.9(7) . . ?
C35 Cu20 Cu18 110.6(5) . . ?
C35 Cu20 Cu87 45.1(6) . . ?
C35 Cu20 Cu1 54.1(5) . . ?
C35 Cu20 Cu21 101.9(7) . . ?
C19 Cu20 Cu18 45.7(5) . . ?
C19 Cu20 Cu87 120.1(6) . . ?
C19 Cu20 Cu1 73.1(6) . . ?
C19 Cu20 Cu21 109.8(6) . . ?
C19 Cu20 C35 121.6(9) . . ?
N85 Cu86 Cu87 147.1(4) 2_665 . ?
N85 Cu86 O99 92.5(6) 2_665 . ?
N85 Cu86 C88 155.4(8) 2_665 . ?
N85 Cu86 C89 126.2(7) 2_665 . ?
O99 Cu86 Cu87 78.1(5) . . ?
C88 Cu86 Cu87 43.6(6) . . ?
C88 Cu86 O99 111.8(8) . . ?
C88 Cu86 C89 35.2(8) . . ?
C89 Cu86 Cu87 78.8(5) . . ?
C89 Cu86 O99 134.7(7) . . ?
Cu87 Cu3 Cu18 81.62(9) . . ?
Cu17 Cu3 Cu18 55.99(9) . . ?
Cu17 Cu3 Cu87 137.56(12) . . ?
Cu17 Cu3 Cu21 100.92(11) . . ?
Cu21 Cu3 Cu18 69.45(10) . . ?
Cu21 Cu3 Cu87 61.26(9) . . ?
C22 Cu3 Cu18 46.9(6) . . ?
C22 Cu3 Cu87 100.9(5) . . ?
C22 Cu3 Cu17 52.9(7) . . ?
C22 Cu3 Cu21 48.0(7) . . ?
C22 Cu3 C2 117.1(8) . . ?
C22 Cu3 C116 147.5(10) . . ?
C22 Cu3 C88 94.6(8) . . ?
O4 Cu3 Cu18 134.8(5) . . ?
O4 Cu3 Cu87 141.5(6) . . ?
O4 Cu3 Cu17 80.3(5) . . ?
O4 Cu3 Cu21 113.4(6) . . ?
O4 Cu3 C22 99.3(7) . . ?
O4 Cu3 C2 133.3(8) . . ?
O4 Cu3 C116 102.8(8) . . ?
O4 Cu3 C88 102.8(7) . . ?
C2 Cu3 Cu18 70.4(6) . . ?
C2 Cu3 Cu87 61.2(5) . . ?
C2 Cu3 Cu17 98.6(5) . . ?
C2 Cu3 Cu21 112.6(5) . . ?
C2 Cu3 C88 102.2(7) . . ?
C116 Cu3 Cu18 101.3(7) . . ?
C116 Cu3 Cu87 75.7(5) . . ?
C116 Cu3 Cu17 108.0(7) . . ?
C116 Cu3 Cu21 136.7(5) . . ?
C116 Cu3 C2 32.8(8) . . ?
C116 Cu3 C88 103.2(8) . . ?
C88 Cu3 Cu18 108.2(5) . . ?
C88 Cu3 Cu87 43.2(5) . . ?
C88 Cu3 Cu17 147.1(5) . . ?
C88 Cu3 Cu21 47.4(5) . . ?
Cu20 Cu87 Cu86 111.57(11) . . ?
Cu3 Cu87 Cu20 94.23(10) . . ?
Cu3 Cu87 Cu86 109.06(12) . . ?
Cu3 Cu87 Cu21 59.31(9) . . ?
Cu1 Cu87 Cu20 60.23(9) . . ?
Cu1 Cu87 Cu86 166.15(11) . . ?
Cu1 Cu87 Cu3 83.46(10) . . ?
Cu1 Cu87 Cu21 103.35(11) . . ?
Cu1 Cu87 C2 46.0(5) . . ?
Cu21 Cu87 Cu20 59.41(9) . . ?
Cu21 Cu87 Cu86 79.17(11) . . ?
O97 Cu87 Cu20 140.9(4) . . ?
O97 Cu87 Cu86 84.4(5) . . ?
O97 Cu87 Cu3 114.7(4) . . ?
O97 Cu87 Cu1 95.9(5) . . ?
O97 Cu87 Cu21 158.5(5) . . ?
O97 Cu87 C2 86.5(6) . . ?
C2 Cu87 Cu20 95.0(5) . . ?
C2 Cu87 Cu86 147.5(5) . . ?
C2 Cu87 Cu3 48.3(4) . . ?
C2 Cu87 Cu21 100.1(4) . . ?
C35 Cu87 Cu20 47.3(6) . . ?
C35 Cu87 Cu86 108.2(6) . . ?
C35 Cu87 Cu3 134.4(6) . . ?
C35 Cu87 Cu1 58.0(6) . . ?
C35 Cu87 Cu21 103.8(6) . . ?
C35 Cu87 O97 94.3(7) . . ?
C35 Cu87 C2 103.5(8) . . ?
C88 Cu87 Cu20 107.5(6) . . ?
C88 Cu87 Cu86 46.1(6) . . ?
C88 Cu87 Cu3 63.5(6) . . ?
C88 Cu87 Cu1 144.6(6) . . ?
C88 Cu87 Cu21 49.7(6) . . ?
C88 Cu87 O97 108.8(8) . . ?
C88 Cu87 C2 109.3(7) . . ?
C88 Cu87 C35 140.5(9) . . ?
Cu56 Cu39 Cu40 59.99(9) . . ?
Cu37 Cu39 Cu40 58.51(9) . . ?
Cu37 Cu39 Cu56 94.64(12) . . ?
C41 Cu39 Cu40 43.8(6) . . ?
C41 Cu39 Cu56 102.1(6) . . ?
C41 Cu39 Cu37 61.3(5) . . ?
O59 Cu39 Cu40 109.1(5) . . ?
O59 Cu39 Cu56 85.2(4) . . ?
O59 Cu39 Cu37 164.6(6) . . ?
O59 Cu39 C41 103.7(8) . . ?
O59 Cu39 C38 146.8(8) . . ?
O59 Cu39 C70 112.2(8) . . ?
C38 Cu39 Cu40 99.8(6) . . ?
C38 Cu39 Cu56 95.7(6) . . ?
C38 Cu39 Cu37 48.6(6) . . ?
C38 Cu39 C41 108.6(8) . . ?
C38 Cu39 C70 35.4(8) . . ?
C70 Cu39 Cu40 134.0(6) . . ?
C70 Cu39 Cu56 104.1(7) . . ?
C70 Cu39 Cu37 82.8(6) . . ?
C70 Cu39 C41 136.8(8) . . ?
Cu1 Cu36 Cu37 65.44(9) . . ?
O77 Cu36 Cu1 148.9(5) . . ?
O77 Cu36 Cu37 89.1(4) . . ?
O77 Cu36 C35 154.3(7) . . ?
O77 Cu36 C38 98.0(7) . . ?
C35 Cu36 Cu1 56.2(5) . . ?
C35 Cu36 Cu37 107.0(5) . . ?
C111 Cu36 Cu1 91.3(6) . . ?
C111 Cu36 Cu37 133.0(6) . . ?
C111 Cu36 O77 119.7(7) . . ?
C111 Cu36 C35 35.3(7) . . ?
C111 Cu36 C38 141.0(8) . . ?
C38 Cu36 Cu1 52.3(5) . . ?
C38 Cu36 Cu37 50.2(5) . . ?
C38 Cu36 C35 107.7(7) . . ?
Cu18 Cu17 Cu3 66.13(9) . . ?
C22 Cu17 Cu18 51.2(6) . . ?
C22 Cu17 Cu3 51.8(6) . . ?
C64 Cu17 Cu18 91.2(5) . . ?
C64 Cu17 Cu3 132.0(5) . . ?
C64 Cu17 C22 139.7(8) . . ?
C55 Cu17 Cu18 55.6(5) . . ?
C55 Cu17 Cu3 106.8(5) . . ?
C55 Cu17 C22 105.9(8) . . ?
C55 Cu17 C64 35.7(7) . . ?
O16 Cu17 Cu18 151.0(6) . . ?
O16 Cu17 Cu3 90.4(5) . . ?
O16 Cu17 C22 101.3(8) . . ?
O16 Cu17 C64 117.7(7) . . ?
O16 Cu17 C55 152.8(8) . . ?
Cu18 Cu40 Cu39 102.73(12) . . ?
Cu18 Cu40 Cu56 60.36(10) . . ?
Cu18 Cu40 Cu37 83.75(11) . . ?
Cu18 Cu40 Cu42 168.47(13) . . ?
Cu56 Cu40 Cu39 58.80(10) . . ?
Cu56 Cu40 Cu42 115.37(13) . . ?
Cu37 Cu40 Cu39 58.67(9) . . ?
Cu37 Cu40 Cu56 93.97(11) . . ?
Cu37 Cu40 Cu42 107.57(13) . . ?
Cu42 Cu40 Cu39 82.06(12) . . ?
O69 Cu40 Cu18 95.5(5) . . ?
O69 Cu40 Cu39 159.3(5) . . ?
O69 Cu40 Cu56 141.1(4) . . ?
O69 Cu40 Cu37 114.5(4) . . ?
O69 Cu40 Cu42 82.0(5) . . ?
O69 Cu40 C19 86.3(6) . . ?
C41 Cu40 Cu18 145.4(6) . . ?
C41 Cu40 Cu39 51.2(7) . . ?
C41 Cu40 Cu56 108.1(7) . . ?
C41 Cu40 Cu37 63.7(6) . . ?
C41 Cu40 Cu42 44.9(6) . . ?
C41 Cu40 O69 108.1(8) . . ?
C41 Cu40 C55 144.3(8) . . ?
C41 Cu40 C19 110.0(7) . . ?
C55 Cu40 Cu18 54.8(5) . . ?
C55 Cu40 Cu39 105.6(5) . . ?
C55 Cu40 Cu56 48.5(5) . . ?
C55 Cu40 Cu37 132.8(5) . . ?
C55 Cu40 Cu42 114.0(5) . . ?
C55 Cu40 O69 93.0(7) . . ?
C55 Cu40 C19 99.5(7) . . ?
C19 Cu40 Cu18 45.4(5) . . ?
C19 Cu40 Cu39 99.4(5) . . ?
C19 Cu40 Cu56 94.3(5) . . ?
C19 Cu40 Cu37 48.9(5) . . ?
C19 Cu40 Cu42 144.9(5) . . ?
Cu18 Cu1 Cu56 59.73(8) . . ?
Cu18 Cu1 Cu37 79.70(8) . . ?
Cu20 Cu1 Cu18 60.81(8) . . ?
Cu20 Cu1 Cu56 120.54(11) . . ?
Cu20 Cu1 Cu37 75.16(10) . . ?
Cu87 Cu1 Cu18 87.69(8) . . ?
Cu87 Cu1 Cu20 65.54(10) . . ?
Cu87 Cu1 Cu36 100.98(11) . . ?
Cu87 Cu1 Cu56 112.20(11) . . ?
Cu87 Cu1 Cu37 139.92(13) . . ?
Cu36 Cu1 Cu18 123.61(10) . . ?
Cu36 Cu1 Cu20 72.62(9) . . ?
Cu36 Cu1 Cu56 146.82(13) . . ?
Cu36 Cu1 Cu37 58.16(8) . . ?
Cu56 Cu1 Cu37 93.92(11) . . ?
C2 Cu1 Cu18 75.1(6) . . ?
C2 Cu1 Cu20 115.1(6) . . ?
C2 Cu1 Cu87 67.6(6) . . ?
C2 Cu1 Cu36 158.9(6) . . ?
C2 Cu1 Cu56 48.2(6) . . ?
C2 Cu1 Cu37 141.6(6) . . ?
C2 Cu1 C35 116.4(8) . . ?
C2 Cu1 C38 129.3(8) . . ?
C35 Cu1 Cu18 106.8(6) . . ?
C35 Cu1 Cu20 48.8(5) . . ?
C35 Cu1 Cu87 49.4(6) . . ?
C35 Cu1 Cu36 52.3(6) . . ?
C35 Cu1 Cu56 159.9(6) . . ?
C35 Cu1 Cu37 98.3(6) . . ?
C38 Cu1 Cu18 120.9(5) . . ?
C38 Cu1 Cu20 114.2(5) . . ?
C38 Cu1 Cu87 148.2(5) . . ?
C38 Cu1 Cu36 53.1(5) . . ?
C38 Cu1 Cu56 95.4(5) . . ?
C38 Cu1 Cu37 47.0(6) . . ?
C38 Cu1 C35 104.6(8) . . ?
Cu18 Cu56 Cu39 100.88(11) . . ?
Cu18 Cu56 Cu40 55.40(9) . . ?
Cu18 Cu56 Cu1 59.74(8) . . ?
Cu39 Cu56 Cu40 61.21(10) . . ?
Cu1 Cu56 Cu39 69.59(10) . . ?
Cu1 Cu56 Cu40 81.83(10) . . ?
O57 Cu56 Cu18 163.8(5) . . ?
O57 Cu56 Cu39 80.6(5) . . ?
O57 Cu56 Cu40 113.6(5) . . ?
O57 Cu56 Cu1 134.2(5) . . ?
O57 Cu56 C55 112.0(7) . . ?
C2 Cu56 Cu18 74.3(6) . . ?
C2 Cu56 Cu39 109.0(5) . . ?
C2 Cu56 Cu40 122.2(6) . . ?
C2 Cu56 Cu1 46.5(5) . . ?
C2 Cu56 O57 120.7(7) . . ?
C2 Cu56 C55 119.4(8) . . ?
C55 Cu56 Cu18 52.0(5) . . ?
C55 Cu56 Cu39 107.0(6) . . ?
C55 Cu56 Cu40 47.5(5) . . ?
C55 Cu56 Cu1 109.6(5) . . ?
Cu39 Cu37 Cu1 69.21(10) . . ?
Cu36 Cu37 Cu39 100.34(12) . . ?
Cu36 Cu37 Cu40 138.39(13) . . ?
Cu36 Cu37 Cu1 56.40(8) . . ?
Cu40 Cu37 Cu39 62.83(10) . . ?
Cu40 Cu37 Cu1 82.07(9) . . ?
O75 Cu37 Cu39 113.5(5) . . ?
O75 Cu37 Cu36 81.5(5) . . ?
O75 Cu37 Cu40 139.7(5) . . ?
O75 Cu37 Cu1 136.5(4) . . ?
O75 Cu37 C41 101.0(7) . . ?
O75 Cu37 C19 132.9(7) . . ?
O75 Cu37 C106 101.2(7) . . ?
C41 Cu37 Cu39 49.6(5) . . ?
C41 Cu37 Cu36 148.5(5) . . ?
C41 Cu37 Cu40 43.7(5) . . ?
C41 Cu37 Cu1 109.6(5) . . ?
C19 Cu37 Cu39 112.9(5) . . ?
C19 Cu37 Cu36 98.1(5) . . ?
C19 Cu37 Cu40 61.0(5) . . ?
C19 Cu37 Cu1 69.6(5) . . ?
C19 Cu37 C41 102.5(7) . . ?
C106 Cu37 Cu39 139.0(6) . . ?
C106 Cu37 Cu36 105.9(7) . . ?
C106 Cu37 Cu40 76.7(6) . . ?
C106 Cu37 Cu1 100.3(6) . . ?
C106 Cu37 C41 104.4(8) . . ?
C106 Cu37 C19 33.2(7) . . ?
C38 Cu37 Cu39 48.0(5) . . ?
C38 Cu37 Cu36 52.5(5) . . ?
C38 Cu37 Cu40 103.2(5) . . ?
C38 Cu37 Cu1 48.4(6) . . ?
C38 Cu37 O75 99.1(7) . . ?
C38 Cu37 C41 96.5(8) . . ?
C38 Cu37 C19 117.9(8) . . ?
C38 Cu37 C106 147.4(9) . . ?
Cu20 Cu21 Cu87 60.99(9) . . ?
Cu3 Cu21 Cu20 95.30(12) . . ?
Cu3 Cu21 Cu87 59.42(8) . . ?
C22 Cu21 Cu20 93.3(6) . . ?
C22 Cu21 Cu3 49.7(6) . . ?
C22 Cu21 Cu87 100.6(6) . . ?
C22 Cu21 C88 110.7(8) . . ?
C22 Cu21 C23 33.1(8) . . ?
O28 Cu21 Cu20 84.0(5) . . ?
O28 Cu21 Cu3 165.2(6) . . ?
O28 Cu21 Cu87 108.2(5) . . ?
O28 Cu21 C22 145.0(8) . . ?
O28 Cu21 C88 103.7(8) . . ?
O28 Cu21 C23 113.3(8) . . ?
C88 Cu21 Cu20 103.9(6) . . ?
C88 Cu21 Cu3 62.0(6) . . ?
C88 Cu21 Cu87 44.4(6) . . ?
C88 Cu21 C23 136.7(8) . . ?
C23 Cu21 Cu20 101.6(6) . . ?
C23 Cu21 Cu3 81.3(6) . . ?
C23 Cu21 Cu87 132.8(6) . . ?
O43 Cu42 Cu40 79.2(5) . . ?
O43 Cu42 C50 143.0(9) . . ?
O43 Cu42 N13 88.4(9) . 2_654 ?
C50 Cu42 Cu40 78.6(7) . . ?
C50 Cu42 N13 126.7(10) . 2_654 ?
C41 Cu42 Cu40 44.5(7) . . ?
C41 Cu42 O43 116.5(8) . . ?
C41 Cu42 C50 34.3(9) . . ?
C41 Cu42 N13 152.6(10) . 2_654 ?
N13 Cu42 Cu40 141.3(7) 2_654 . ?
C76 O77 Cu36 118.2(11) . . ?
C104 N85 Cu86 121.2(12) . 2_664 ?
C84 N85 Cu86 122.1(11) . 2_664 ?
C84 N85 C104 116.7(15) . . ?
O77 C76 C78 115.3(15) . . ?
O75 C76 O77 126.4(17) . . ?
O75 C76 C78 118.1(17) . . ?
C29 O30 Cu20 124.8(13) . . ?
C44 O43 Cu42 121.3(13) . . ?
Cu18 C22 Cu3 84.6(8) . . ?
Cu18 C22 Cu17 74.5(9) . . ?
Cu18 C22 Cu21 100.4(7) . . ?
Cu3 C22 Cu17 75.2(7) . . ?
Cu21 C22 Cu3 82.2(8) . . ?
Cu21 C22 Cu17 157.2(11) . . ?
C23 C22 Cu18 118.7(18) . . ?
C23 C22 Cu3 152(2) . . ?
C23 C22 Cu17 123.6(18) . . ?
C23 C22 Cu21 78.6(17) . . ?
C29 O28 Cu21 122.1(16) . . ?
O43 C44 C46 113(2) . . ?
O69 C44 O43 135(2) . . ?
O69 C44 C46 112(2) . . ?
C58 O57 Cu56 122.9(14) . . ?
C79 C78 C76 119.5(10) . . ?
C79 C78 C83 120.0 . . ?
C83 C78 C76 120.5(10) . . ?
C78 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C80 C79 H79 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 C105 122.8(9) . . ?
C81 C80 C105 117.1(9) . . ?
C80 C81 C82 120.0 . . ?
C80 C81 C84 117.7(9) . . ?
C82 C81 C84 122.3(9) . . ?
C81 C82 H82 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 H82 120.0 . . ?
C78 C83 H83 120.0 . . ?
C82 C83 C78 120.0 . . ?
C82 C83 H83 120.0 . . ?
C44 O69 Cu40 112.7(16) . . ?
C5 O4 Cu3 123.9(19) . . ?
C98 O97 Cu87 117.2(13) . . ?
Cu3 C2 Cu87 70.5(6) . . ?
Cu1 C2 Cu3 115.1(9) . . ?
Cu1 C2 Cu87 66.3(5) . . ?
Cu1 C2 Cu56 85.2(8) . . ?
Cu56 C2 Cu3 104.4(8) . . ?
Cu56 C2 Cu87 143.3(10) . . ?
C116 C2 Cu3 72.4(15) . . ?
C116 C2 Cu87 101.5(16) . . ?
C116 C2 Cu1 159.9(17) . . ?
C116 C2 Cu56 111.6(16) . . ?
C76 O75 Cu37 122.7(13) . . ?
O30 C29 C31 117.0(17) . . ?
O28 C29 O30 127(2) . . ?
O28 C29 C31 115.9(19) . . ?
F32 C31 C29 106.9(18) . . ?
F34 C31 F32 106.1(16) . . ?
F34 C31 C29 113.8(18) . . ?
F33 C31 F32 107.5(18) . . ?
F33 C31 F34 106(2) . . ?
F33 C31 C29 115.6(17) . . ?
N85 C104 H104 116.7 . . ?
C105 C104 N85 126.6(17) . . ?
C105 C104 H104 116.7 . . ?
Cu20 C35 Cu36 95.2(9) . . ?
Cu20 C35 Cu1 77.1(6) . . ?
Cu87 C35 Cu20 87.6(8) . . ?
Cu87 C35 Cu36 142.4(10) . . ?
Cu87 C35 Cu1 72.6(5) . . ?
Cu36 C35 Cu1 71.5(7) . . ?
C111 C35 Cu20 112.1(16) . . ?
C111 C35 Cu87 146.1(19) . . ?
C111 C35 Cu36 65.8(15) . . ?
C111 C35 Cu1 137(2) . . ?
C98 O99 Cu86 125.0(13) . . ?
C41 C50 Cu42 66.4(14) . . ?
C41 C50 C51 169(2) . . ?
C51 C50 Cu42 124.7(17) . . ?
Cu39 C41 Cu37 69.2(6) . . ?
Cu40 C41 Cu39 85.1(9) . . ?
Cu40 C41 Cu37 72.5(7) . . ?
Cu40 C41 Cu42 90.6(8) . . ?
Cu42 C41 Cu39 123.7(10) . . ?
Cu42 C41 Cu37 158.6(11) . . ?
C50 C41 Cu39 96.4(17) . . ?
C50 C41 Cu40 168.8(19) . . ?
C50 C41 Cu37 118.3(17) . . ?
C50 C41 Cu42 79.3(16) . . ?
C2 C116 Cu3 74.8(14) . . ?
C2 C116 C117 159(3) . . ?
C117 C116 Cu3 125.6(19) . . ?
H11A C113 H11B 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C112 C113 H11A 109.5 . . ?
C112 C113 H11B 109.5 . . ?
C112 C113 H11C 109.5 . . ?
C55 C64 Cu17 69.4(14) . . ?
C55 C64 C65 167(2) . . ?
C65 C64 Cu17 123.7(15) . . ?
Cu17 C55 Cu18 74.3(7) . . ?
Cu17 C55 Cu40 147.0(10) . . ?
Cu17 C55 Cu56 98.1(8) . . ?
Cu40 C55 Cu18 73.9(6) . . ?
Cu40 C55 Cu56 83.9(6) . . ?
Cu56 C55 Cu18 78.2(6) . . ?
C64 C55 Cu18 148.8(17) . . ?
C64 C55 Cu17 74.9(14) . . ?
C64 C55 Cu40 135.1(17) . . ?
C64 C55 Cu56 111.2(15) . . ?
C58 O59 Cu39 117.6(14) . . ?
C35 C111 Cu36 78.9(16) . . ?
C35 C111 C112 152(3) . . ?
C112 C111 Cu36 128.0(16) . . ?
C113 C112 C114 112(2) . . ?
C111 C112 C113 109.9(18) . . ?
C111 C112 C114 105.4(19) . . ?
C115 C112 C113 111(2) . . ?
C115 C112 C111 109.3(18) . . ?
C115 C112 C114 109.5(19) . . ?
C80 C105 H105 121.2 . . ?
C104 C105 C80 117.5(15) . . ?
C104 C105 H105 121.2 . . ?
Cu86 C88 Cu3 161.2(11) . . ?
Cu86 C88 Cu21 118.3(10) . . ?
Cu87 C88 Cu86 90.4(8) . . ?
Cu87 C88 Cu3 73.3(7) . . ?
Cu87 C88 Cu21 85.9(8) . . ?
Cu21 C88 Cu3 70.6(6) . . ?
C89 C88 Cu86 75.1(13) . . ?
C89 C88 Cu3 121.1(14) . . ?
C89 C88 Cu87 165.4(17) . . ?
C89 C88 Cu21 100.5(16) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C66 H66A 113.4 . . ?
C65 C66 H66B 103.4 . . ?
C65 C66 H66C 111.4 . . ?
F101 C100 F102 104.8(19) . . ?
F101 C100 C98 111.1(18) . . ?
F103 C100 F101 110(2) . . ?
F103 C100 F102 106(2) . . ?
F103 C100 C98 117(2) . . ?
F102 C100 C98 107.5(17) . . ?
H10A C108 H10B 109.5 . . ?
H10A C108 H10C 109.5 . . ?
H10B C108 H10C 109.5 . . ?
C107 C108 H10A 109.5 . . ?
C107 C108 H10B 109.5 . . ?
C107 C108 H10C 109.5 . . ?
Cu18 C19 Cu20 85.6(8) . . ?
Cu18 C19 Cu40 68.2(6) . . ?
Cu18 C19 Cu37 116.6(10) . . ?
Cu20 C19 Cu40 145.0(10) . . ?
Cu20 C19 Cu37 104.4(8) . . ?
Cu37 C19 Cu40 70.0(6) . . ?
C106 C19 Cu18 161.4(18) . . ?
C106 C19 Cu20 108.0(16) . . ?
C106 C19 Cu40 103.3(17) . . ?
C106 C19 Cu37 73.1(15) . . ?
C64 C65 C66 108(2) . . ?
C64 C65 C68 107(2) . . ?
C64 C65 C67 110(2) . . ?
C68 C65 C66 107(2) . . ?
C67 C65 C66 113(2) . . ?
C67 C65 C68 111(2) . . ?
O57 C58 O59 132(2) . . ?
O57 C58 C60 115(2) . . ?
O59 C58 C60 113(2) . . ?
C108 C107 C106 111(2) . . ?
C108 C107 C110 118(2) . . ?
C106 C107 C110 106(2) . . ?
C109 C107 C108 107(2) . . ?
C109 C107 C106 112(2) . . ?
C109 C107 C110 103(2) . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C116 C117 C119 100(2) . . ?
C118 C117 C116 109(2) . . ?
C118 C117 C119 111(3) . . ?
C120 C117 C116 107(2) . . ?
C120 C117 C118 109(3) . . ?
C120 C117 C119 121(3) . . ?
C112 C115 H11D 109.5 . . ?
C112 C115 H11E 109.5 . . ?
C112 C115 H11F 109.5 . . ?
H11D C115 H11E 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C19 C106 Cu37 73.6(15) . . ?
C19 C106 C107 162(2) . . ?
C107 C106 Cu37 124.6(16) . . ?
C5 O16 Cu17 119.7(17) . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N85 C84 C81 124.1(13) . . ?
N85 C84 H84 118.0 . . ?
C81 C84 H84 118.0 . . ?
F61 C60 F62 110(2) . . ?
F61 C60 C58 111(2) . . ?
F63 C60 F61 106.2(19) . . ?
F63 C60 F62 105(2) . . ?
F63 C60 C58 112.8(18) . . ?
F62 C60 C58 111.8(19) . . ?
C107 C110 H11G 109.5 . . ?
C107 C110 H11H 109.5 . . ?
C107 C110 H11I 109.5 . . ?
H11G C110 H11H 109.5 . . ?
H11G C110 H11I 109.5 . . ?
H11H C110 H11I 109.5 . . ?
Cu39 C38 Cu36 160.0(11) . . ?
Cu39 C38 Cu1 98.5(7) . . ?
Cu39 C38 Cu37 83.4(7) . . ?
Cu1 C38 Cu36 74.7(7) . . ?
Cu37 C38 Cu36 77.4(7) . . ?
Cu37 C38 Cu1 84.6(7) . . ?
C70 C38 Cu39 76.7(14) . . ?
C70 C38 Cu36 123.3(16) . . ?
C70 C38 Cu1 115.3(16) . . ?
C70 C38 Cu37 153.5(19) . . ?
F48 C46 C44 112(2) . . ?
F47 C46 C44 113(2) . . ?
F47 C46 F48 107(3) . . ?
F49 C46 C44 116(3) . . ?
F49 C46 F48 105(3) . . ?
F49 C46 F47 103(3) . . ?
C50 C51 C52 111(2) . . ?
C54 C51 C50 106(2) . . ?
C54 C51 C52 112(2) . . ?
C53 C51 C50 107(2) . . ?
C53 C51 C52 112(2) . . ?
C53 C51 C54 108(2) . . ?
C117 C118 H11J 109.5 . . ?
C117 C118 H11K 109.5 . . ?
C117 C118 H11L 109.5 . . ?
H11J C118 H11K 109.5 . . ?
H11J C118 H11L 109.5 . . ?
H11K C118 H11L 109.5 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C117 C120 H12A 109.5 . . ?
C117 C120 H12B 109.5 . . ?
C117 C120 H12C 109.5 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
C107 C109 H10D 109.5 . . ?
C107 C109 H10E 109.5 . . ?
C107 C109 H10F 109.5 . . ?
H10D C109 H10E 109.5 . . ?
H10D C109 H10F 109.5 . . ?
H10E C109 H10F 109.5 . . ?
C117 C119 H11M 109.5 . . ?
C117 C119 H11N 109.5 . . ?
C117 C119 H11O 109.5 . . ?
H11M C119 H11N 109.5 . . ?
H11M C119 H11O 109.5 . . ?
H11N C119 H11O 109.5 . . ?
O97 C98 O99 128.7(18) . . ?
O97 C98 C100 119.2(18) . . ?
O99 C98 C100 112.0(18) . . ?
C112 C114 H11P 109.5 . . ?
C112 C114 H11Q 109.5 . . ?
C112 C114 H11R 109.5 . . ?
H11P C114 H11Q 109.5 . . ?
H11P C114 H11R 109.5 . . ?
H11Q C114 H11R 109.5 . . ?
O4 C5 C6 116(3) . . ?
O16 C5 O4 125(3) . . ?
O16 C5 C6 117(2) . . ?
C8 C7 H7 120.0 . . ?
C8 C7 C6 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.0 . . ?
C7 C8 C15 121.3(16) . . ?
C9 C8 C15 118.7(16) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C12 119.1(17) . . ?
C10 C9 C12 120.9(17) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C6 120.0 . . ?
C6 C11 H11 120.0 . . ?
C7 C6 C5 118.9(18) . . ?
C11 C6 C5 121.0(18) . . ?
C11 C6 C7 120.0 . . ?
C12 N13 Cu42 121.7(19) . 2_655 ?
C12 N13 C14 118(3) . . ?
C14 N13 Cu42 119.6(19) . 2_655 ?
C9 C12 H12 118.8 . . ?
N13 C12 C9 122(2) . . ?
N13 C12 H12 118.8 . . ?
C8 C15 H15 120.6 . . ?
C8 C15 C14 118.7(19) . . ?
C14 C15 H15 120.6 . . ?
N13 C14 C15 123(2) . . ?
N13 C14 H14 118.6 . . ?
C15 C14 H14 118.6 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
C27 C24 C25 115(2) . . ?
C27 C24 C26 109(2) . . ?
C27 C24 C23 107.4(18) . . ?
C26 C24 C25 110(2) . . ?
C23 C24 C25 106.7(17) . . ?
C23 C24 C26 108.7(19) . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C22 C23 Cu21 68.2(14) . . ?
C22 C23 C24 157(2) . . ?
C24 C23 Cu21 134.6(18) . . ?
C38 C70 Cu39 68.0(12) . . ?
C38 C70 C71 159(2) . . ?
C71 C70 Cu39 132.5(15) . . ?
C70 C71 C72 106.8(16) . . ?
C70 C71 C74 110.0(17) . . ?
C70 C71 C73 110.0(17) . . ?
C72 C71 C74 113.1(18) . . ?
C72 C71 C73 108.2(18) . . ?
C73 C71 C74 108.6(18) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
C94 C90 C91 110(2) . . ?
C96 C90 C91 109(2) . . ?
C96 C90 C94 109(3) . . ?
C89 C90 C91 109(2) . . ?
C89 C90 C94 109(2) . . ?
C89 C90 C96 112(2) . . ?
C89 C90 C93 109.9(17) . . ?
C89 C90 C92 108.7(17) . . ?
C89 C90 C95 109.5(19) . . ?
C93 C90 C92 112(2) . . ?
C93 C90 C95 110(2) . . ?
C92 C90 C95 107(2) . . ?
C90 C94 H94A 109.5 . . ?
C90 C94 H94B 109.5 . . ?
C90 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C90 C96 H96A 109.5 . . ?
C90 C96 H96B 109.5 . . ?
C90 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C88 C89 Cu86 69.7(12) . . ?
C88 C89 C90 162.9(19) . . ?
C90 C89 Cu86 126.8(12) . . ?
C90 C93 H93A 109.5 . . ?
C90 C93 H93B 109.5 . . ?
C90 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C92 H92A 109.5 . . ?
C90 C92 H92B 109.5 . . ?
C90 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C90 C95 H95A 109.5 . . ?
C90 C95 H95B 109.5 . . ?
C90 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 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
Cu18 C22 C23 Cu21 95.7(14) . . . . ?
Cu18 C22 C23 C24 -90(6) . . . . ?
Cu18 C19 C106 Cu37 124(6) . . . . ?
Cu18 C19 C106 C107 -47(12) . . . . ?
Cu20 O30 C29 O28 10(3) . . . . ?
Cu20 O30 C29 C31 -165.1(13) . . . . ?
Cu20 C35 C111 Cu36 85.7(13) . . . . ?
Cu20 C35 C111 C112 -107(4) . . . . ?
Cu20 C19 C106 Cu37 -100.1(11) . . . . ?
Cu20 C19 C106 C107 89(8) . . . . ?
Cu86 N85 C104 C105 -178.5(15) 2_664 . . . ?
Cu86 N85 C84 C81 -177.6(10) 2_664 . . . ?
Cu86 O99 C98 O97 -14(3) . . . . ?
Cu86 O99 C98 C100 161.8(14) . . . . ?
Cu86 C88 C89 C90 166(7) . . . . ?
Cu3 C22 C23 Cu21 -48(3) . . . . ?
Cu3 C22 C23 C24 127(6) . . . . ?
Cu3 O4 C5 O16 -4(5) . . . . ?
Cu3 O4 C5 C6 164.3(17) . . . . ?
Cu3 C2 C116 C117 168(7) . . . . ?
Cu3 C116 C117 C118 44(3) . . . . ?
Cu3 C116 C117 C120 162(2) . . . . ?
Cu3 C116 C117 C119 -72(3) . . . . ?
Cu3 C88 C89 Cu86 -169.7(15) . . . . ?
Cu3 C88 C89 C90 -4(8) . . . . ?
Cu87 O97 C98 O99 -11(3) . . . . ?
Cu87 O97 C98 C100 173.1(14) . . . . ?
Cu87 C2 C116 Cu3 -65.0(8) . . . . ?
Cu87 C2 C116 C117 103(7) . . . . ?
Cu87 C35 C111 Cu36 -153(3) . . . . ?
Cu87 C35 C111 C112 15(7) . . . . ?
Cu87 C88 C89 Cu86 2(7) . . . . ?
Cu87 C88 C89 C90 167(4) . . . . ?
Cu39 O59 C58 O57 2(3) . . . . ?
Cu39 O59 C58 C60 178.4(14) . . . . ?
Cu39 C38 C70 C71 166(6) . . . . ?
Cu39 C70 C71 C72 -166.2(18) . . . . ?
Cu39 C70 C71 C74 71(2) . . . . ?
Cu39 C70 C71 C73 -49(3) . . . . ?
Cu36 O77 C76 C78 177.0(11) . . . . ?
Cu36 O77 C76 O75 -8(3) . . . . ?
Cu36 C35 C111 C112 167(5) . . . . ?
Cu36 C111 C112 C113 -169.8(17) . . . . ?
Cu36 C111 C112 C115 68(3) . . . . ?
Cu36 C111 C112 C114 -49(2) . . . . ?
Cu36 C38 C70 Cu39 179.1(16) . . . . ?
Cu36 C38 C70 C71 -15(7) . . . . ?
Cu17 C22 C23 Cu21 -174.4(19) . . . . ?
Cu17 C22 C23 C24 0(7) . . . . ?
Cu17 C64 C55 Cu18 9(3) . . . . ?
Cu17 C64 C55 Cu40 164(2) . . . . ?
Cu17 C64 C55 Cu56 -93.0(11) . . . . ?
Cu17 C64 C65 C66 57(3) . . . . ?
Cu17 C64 C65 C68 173.0(16) . . . . ?
Cu17 C64 C65 C67 -66(3) . . . . ?
Cu17 O16 C5 O4 -3(4) . . . . ?
Cu17 O16 C5 C6 -171.6(17) . . . . ?
Cu40 C19 C106 Cu37 64.0(9) . . . . ?
Cu40 C19 C106 C107 -107(8) . . . . ?
Cu1 C2 C116 Cu3 -116(5) . . . . ?
Cu1 C2 C116 C117 53(11) . . . . ?
Cu1 C35 C111 Cu36 -9(2) . . . . ?
Cu1 C35 C111 C112 158(3) . . . . ?
Cu1 C38 C70 Cu39 -93.2(11) . . . . ?
Cu1 C38 C70 C71 73(6) . . . . ?
Cu56 O57 C58 O59 -15(3) . . . . ?
Cu56 O57 C58 C60 169.7(13) . . . . ?
Cu56 C2 C116 Cu3 98.9(11) . . . . ?
Cu56 C2 C116 C117 -93(7) . . . . ?
Cu37 C19 C106 C107 -171(8) . . . . ?
Cu37 C38 C70 Cu39 42(3) . . . . ?
Cu37 C38 C70 C71 -152(4) . . . . ?
Cu21 C22 C23 C24 174(6) . . . . ?
Cu21 O28 C29 O30 6(3) . . . . ?
Cu21 O28 C29 C31 -178.3(14) . . . . ?
Cu21 C88 C89 Cu86 116.7(9) . . . . ?
Cu21 C88 C89 C90 -78(7) . . . . ?
Cu42 O43 C44 O69 20(4) . . . . ?
Cu42 O43 C44 C46 -158.4(16) . . . . ?
Cu42 C50 C41 Cu39 -123.2(9) . . . . ?
Cu42 C50 C41 Cu40 -26(11) . . . . ?
Cu42 C50 C41 Cu37 167.1(17) . . . . ?
Cu42 C50 C51 C52 49(3) . . . . ?
Cu42 C50 C51 C54 -73(3) . . . . ?
Cu42 C50 C51 C53 171(2) . . . . ?
Cu42 N13 C12 C9 172.5(13) 2_655 . . . ?
Cu42 N13 C14 C15 -173.2(14) 2_655 . . . ?
O77 C76 C78 C79 152.1(13) . . . . ?
O77 C76 C78 C83 -27(2) . . . . ?
O77 C76 O75 Cu37 18(3) . . . . ?
N85 C104 C105 C80 -5(3) . . . . ?
C76 C78 C79 C80 -179.5(13) . . . . ?
C76 C78 C83 C82 179.5(13) . . . . ?
O30 C29 C31 F32 -77(2) . . . . ?
O30 C29 C31 F34 40(3) . . . . ?
O30 C29 C31 F33 163(2) . . . . ?
O43 C44 O69 Cu40 10(3) . . . . ?
O43 C44 C46 F48 -28(4) . . . . ?
O43 C44 C46 F47 93(4) . . . . ?
O43 C44 C46 F49 -149(3) . . . . ?
O28 C29 C31 F32 107(2) . . . . ?
O28 C29 C31 F34 -136(2) . . . . ?
O28 C29 C31 F33 -13(3) . . . . ?
O57 C58 C60 F61 -39(3) . . . . ?
O57 C58 C60 F63 79(3) . . . . ?
O57 C58 C60 F62 -163(2) . . . . ?
C78 C76 O75 Cu37 -167.0(12) . . . . ?
C78 C79 C80 C81 0.0 . . . . ?
C78 C79 C80 C105 -179.1(10) . . . . ?
C79 C78 C83 C82 0.0 . . . . ?
C79 C80 C81 C82 0.0 . . . . ?
C79 C80 C81 C84 179.2(10) . . . . ?
C79 C80 C105 C104 -175.8(12) . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C80 C81 C84 N85 -2.8(17) . . . . ?
C81 C80 C105 C104 5.1(18) . . . . ?
C81 C82 C83 C78 0.0 . . . . ?
C82 C81 C84 N85 176.3(10) . . . . ?
C83 C78 C79 C80 0.0 . . . . ?
O69 C44 C46 F48 153(3) . . . . ?
O69 C44 C46 F47 -86(4) . . . . ?
O69 C44 C46 F49 32(3) . . . . ?
O4 C5 C6 C7 34(3) . . . . ?
O4 C5 C6 C11 -149(2) . . . . ?
C2 C116 C117 C118 -122(7) . . . . ?
C2 C116 C117 C120 -5(8) . . . . ?
C2 C116 C117 C119 122(7) . . . . ?
F101 C100 C98 O97 -26(3) . . . . ?
F101 C100 C98 O99 157.6(19) . . . . ?
O75 C76 C78 C79 -23(2) . . . . ?
O75 C76 C78 C83 157.3(14) . . . . ?
F103 C100 C98 O97 -153(2) . . . . ?
F103 C100 C98 O99 31(3) . . . . ?
C104 N85 C84 C81 3.6(19) . . . . ?
C35 C111 C112 C113 26(5) . . . . ?
C35 C111 C112 C115 -96(5) . . . . ?
C35 C111 C112 C114 147(4) . . . . ?
F102 C100 C98 O97 88(2) . . . . ?
F102 C100 C98 O99 -88(2) . . . . ?
C41 C50 C51 C52 -143(13) . . . . ?
C41 C50 C51 C54 95(13) . . . . ?
C41 C50 C51 C53 -21(14) . . . . ?
C55 C64 C65 C66 -130(9) . . . . ?
C55 C64 C65 C68 -14(10) . . . . ?
C55 C64 C65 C67 107(9) . . . . ?
O59 C58 C60 F61 144(2) . . . . ?
O59 C58 C60 F63 -97(2) . . . . ?
O59 C58 C60 F62 21(3) . . . . ?
C105 C80 C81 C82 179.2(9) . . . . ?
C105 C80 C81 C84 -1.7(12) . . . . ?
C108 C107 C106 Cu37 -53(3) . . . . ?
C108 C107 C106 C19 117(8) . . . . ?
C65 C64 C55 Cu18 -165(7) . . . . ?
C65 C64 C55 Cu17 -174(9) . . . . ?
C65 C64 C55 Cu40 -10(10) . . . . ?
C65 C64 C55 Cu56 93(9) . . . . ?
O16 C5 C6 C7 -157(2) . . . . ?
O16 C5 C6 C11 20(3) . . . . ?
C84 N85 C104 C105 0(2) . . . . ?
C84 C81 C82 C83 -179.1(10) . . . . ?
C110 C107 C106 Cu37 177.7(19) . . . . ?
C110 C107 C106 C19 -13(9) . . . . ?
C38 C70 C71 C72 32(6) . . . . ?
C38 C70 C71 C74 -92(6) . . . . ?
C38 C70 C71 C73 149(6) . . . . ?
C46 C44 O69 Cu40 -171.3(16) . . . . ?
C51 C50 C41 Cu39 67(13) . . . . ?
C51 C50 C41 Cu40 164(8) . . . . ?
C51 C50 C41 Cu37 -3(14) . . . . ?
C51 C50 C41 Cu42 -170(13) . . . . ?
C109 C107 C106 Cu37 67(3) . . . . ?
C109 C107 C106 C19 -124(8) . . . . ?
C7 C8 C9 C10 0.0 . . . . ?
C7 C8 C9 C12 179.8(4) . . . . ?
C7 C8 C15 C14 179.6(6) . . . . ?
C8 C7 C6 C5 177(2) . . . . ?
C8 C7 C6 C11 0.0 . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C8 C9 C12 N13 0.8(9) . . . . ?
C8 C15 C14 N13 0.3(13) . . . . ?
C9 C8 C15 C14 -0.6(9) . . . . ?
C9 C10 C11 C6 0.0 . . . . ?
C10 C9 C12 N13 -179.4(6) . . . . ?
C10 C11 C6 C5 -177(2) . . . . ?
C10 C11 C6 C7 0.0 . . . . ?
C6 C7 C8 C9 0.0 . . . . ?
C6 C7 C8 C15 179.8(4) . . . . ?
C12 C9 C10 C11 -179.8(4) . . . . ?
C12 N13 C14 C15 0.5(13) . . . . ?
C15 C8 C9 C10 -179.8(4) . . . . ?
C15 C8 C9 C12 0.1(6) . . . . ?
C14 N13 C12 C9 -1.0(12) . . . . ?
C25 C24 C23 Cu21 -170(2) . . . . ?
C25 C24 C23 C22 17(6) . . . . ?
C27 C24 C23 Cu21 -46(3) . . . . ?
C27 C24 C23 C22 141(6) . . . . ?
C26 C24 C23 Cu21 72(3) . . . . ?
C26 C24 C23 C22 -101(6) . . . . ?
C91 C90 C89 Cu86 132(3) . . . . ?
C91 C90 C89 C88 -31(8) . . . . ?
C94 C90 C89 Cu86 -108(4) . . . . ?
C94 C90 C89 C88 89(8) . . . . ?
C96 C90 C89 Cu86 12(4) . . . . ?
C96 C90 C89 C88 -151(7) . . . . ?
C93 C90 C89 Cu86 170(2) . . . . ?
C93 C90 C89 C88 7(8) . . . . ?
C92 C90 C89 Cu86 -68(3) . . . . ?
C92 C90 C89 C88 129(7) . . . . ?
C95 C90 C89 Cu86 48(3) . . . . ?
C95 C90 C89 C88 -115(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.54(5)
2 0.46(5)

_vrf_PLAT341_2c                  
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 37% Check
RESPONSE: We diffracted the crystal structure at room temperature, so its 
the C-C bond precision is a bit low.
;
