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

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# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_Complex2
_database_code_depnum_ccdc_archive 'CCDC 1857607'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_Complex2            
;
PROBLEM: Short Intra H...H Contact  H9BB     ..H8       .       1.75 Ang.
RESPONSE: The structure displays a high disorder on the C9 atom which has been split over three positions. Accordingly the H?H close contacts are a consequence of this situation.
;
_vrf_PLAT410_Complex2_2          
;
PROBLEM: Short Intra H...H Contact  H9BA     ..H8       .       1.86 Ang.
RESPONSE: The structure displays a high disorder on the C9 atom which has been split over three positions. Accordingly the H?H close contacts are a consequence of this situation.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H34 Cu4 F12 N4 O11'
_chemical_formula_sum            'C38 H34 Cu4 F12 N4 O11'
_chemical_formula_weight         1204.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'

_cell_length_a                   12.5200(5)
_cell_length_b                   12.5200(5)
_cell_length_c                   35.8306(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5616.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16627
_cell_measurement_temperature    295
_cell_measurement_theta_max      27.00
_cell_measurement_theta_min      3.28
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.583
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.425
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2408
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            16627
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         3.276
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2200
_reflns_number_total             3058
_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       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_refine_diff_density_max         0.425
_refine_diff_density_min         -0.251
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         3058
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0431
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0887P)²+1.9648P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All F(H,H) groups
 At 1.5 times of:
  All F(H,H,H) groups
2. Restrained distances
 C7-C8
 1.51 with sigma of 0.01
 C8-C9A = C8-C9B
 1.42 with sigma of 0.01
 C10-C11
 1.51 with sigma of 0.01
 C11-F1A \\sim C11-F2A \\sim C11-F3A \\sim C11-F1B \\sim C11-F2B \\sim C11-F3B
 with sigma of 0.01
 F1A-F2A \\sim F1A-F3A \\sim F2A-F3A
 with sigma of 0.01
 F1B-F2B \\sim F1B-F3B \\sim F2B-F3B
 with sigma of 0.01
3. Others
 Fixed Sof: C9A(0.5) H9AA(0.5) H9AB(0.5) C9B(0.5) F1A(0.5) F2A(0.5) F3A(0.5)
 F1B(0.5) F2B(0.5) F3B(0.5) H5A(0.5) H5B(0.5) H5C(0.5) H9BA(0.5) H9BB(0.5)
 Fixed X: O1(0) C1(0) C4(0) C5(0) O2(0) H5A(0.0298) H5B(0.04214) H5C(-
 0.071939) H9BA(-0.295361) H9BB(-0.40591)
 Fixed Y: O1(0.25) C1(0.25) C4(0.25) C5(0.25) O2(0.25) H5A(0.18413)
 H5B(0.308741) H5C(0.25713) H9BA(0.161741) H9BB(0.124001)
 Fixed Z: O2(0.62501) H5A(0.38917) H5B(0.38917) H5C(0.38917) H9BA(0.556709)
 H9BB(0.575529)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6(H6), C8(H8)
4.c X=CH2 refined with riding coordinates:
 C9A(H9AA,H9AB)
;
_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
Cu1 Cu -0.04903(3) 0.14077(3) 0.59112(2) 0.06205(18) Uani 1 1 d . . . . .
O1 O 0.0000 0.2500 0.55632(7) 0.0736(7) Uani 1 2 d S T P . .
C1 C 0.0000 0.2500 0.51919(10) 0.0693(10) Uani 1 2 d S T P . .
C2 C -0.0504(3) 0.1680(3) 0.49904(9) 0.0788(8) Uani 1 1 d . . . . .
C3 C -0.0506(4) 0.1712(3) 0.45993(10) 0.0997(13) Uani 1 1 d . . . . .
H3 H -0.0865 0.1177 0.4470 0.120 Uiso 1 1 calc R . . . .
C4 C 0.0000 0.2500 0.43991(14) 0.114(2) Uani 1 2 d S T P . .
C5 C 0.0000 0.2500 0.39735(16) 0.159(4) Uani 1 2 d S T P . .
C6 C -0.1084(3) 0.0816(3) 0.51632(10) 0.0841(9) Uani 1 1 d . . . . .
H6 H -0.1420 0.0347 0.5000 0.101 Uiso 1 1 calc R . . . .
N1 N -0.1198(2) 0.0605(2) 0.55084(8) 0.0761(6) Uani 1 1 d . . . . .
C7 C -0.1884(3) -0.0311(3) 0.56040(13) 0.1040(12) Uani 1 1 d D . . . .
H7A H -0.1957 -0.0772 0.5388 0.125 Uiso 1 1 calc R . . A .
H7B H -0.1553 -0.0721 0.5802 0.125 Uiso 1 1 calc R . . A .
C8 C -0.2949(5) 0.0050(7) 0.5725(2) 0.167(3) Uani 1 1 d D . . B 1
H8 H -0.2952 0.0537 0.5922 0.201 Uiso 1 1 calc R . . B 1
C9A C -0.3951(14) -0.023(2) 0.5589(8) 0.303(13) Uiso 0.5 1 d D . . B 1
H9AA H -0.4008 -0.0716 0.5393 0.363 Uiso 0.5 1 calc R . . B 1
H9AB H -0.4563 0.0062 0.5694 0.363 Uiso 0.5 1 calc R . . B 1
C9B C -0.342(3) 0.1026(16) 0.5622(9) 0.304(14) Uiso 0.5 1 d D . . C 2
O2 O 0.0000 0.2500 0.6250 0.0629(8) Uani 1 4 d S T P . .
O3 O -0.0828(2) 0.03765(17) 0.63062(6) 0.0868(6) Uani 1 1 d . . . . .
C10 C -0.1421(4) 0.0529(3) 0.65811(9) 0.0896(10) Uani 1 1 d D . . . .
O4 O -0.1901(2) 0.1323(2) 0.66796(8) 0.0951(7) Uani 1 1 d . . . . .
C11 C -0.1518(5) -0.0442(4) 0.68379(14) 0.164(3) Uani 1 1 d D . . . .
F1A F -0.0848(14) -0.1183(11) 0.6789(3) 0.235(9) Uani 0.5 1 d D . . D .
F2A F -0.2413(10) -0.0871(15) 0.6810(8) 0.396(17) Uani 0.5 1 d D . . D .
F3A F -0.141(2) -0.0194(12) 0.7176(2) 0.302(16) Uani 0.5 1 d D . . D .
F1B F -0.1520(15) -0.1290(5) 0.6648(3) 0.298(13) Uani 0.5 1 d D . . D 2
F2B F -0.2396(8) -0.0459(8) 0.7010(3) 0.176(5) Uani 0.5 1 d D . . D 2
F3B F -0.0792(11) -0.0515(17) 0.7073(4) 0.344(14) Uani 0.5 1 d D . . D 2
H5A H 0.0298 0.1841 0.3892 0.517 Uiso 0.5 1 d R . . . .
H5B H 0.0421 0.3087 0.3892 0.517 Uiso 0.5 1 d R . . . .
H5C H -0.0719 0.2571 0.3892 0.517 Uiso 0.5 1 d R . . . .
H9BA H -0.2954 0.1617 0.5567 0.413 Uiso 0.5 1 d R . . E 2
H9BB H -0.4059 0.1240 0.5755 0.413 Uiso 0.5 1 d R . . F 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 2.9979(6) 2 ?
Cu1 O1 1.9499(17) . ?
Cu1 N1 1.970(3) . ?
Cu1 O2 1.9290(3) . ?
Cu1 O3 1.962(2) . ?
Cu1 O4 2.342(3) 16_556 ?
O1 Cu1 1.9500(17) 2 ?
O1 C1 1.330(5) . ?
C1 C2 1.405(4) . ?
C1 C2 1.405(4) 2 ?
C2 C3 1.402(5) . ?
C2 C6 1.442(5) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(5) . ?
C4 C3 1.375(5) 2 ?
C4 C5 1.525(7) . ?
C5 H5A 0.9515(17) . ?
C5 H5B 0.9514(17) . ?
C5 H5C 0.9514(17) . ?
C6 H6 0.9300 . ?
C6 N1 1.273(4) . ?
N1 C7 1.473(5) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.473(7) . ?
C8 H8 0.9300 . ?
C8 C9A 1.391(10) . ?
C9A H9AA 0.9300 . ?
C9A H9AB 0.9300 . ?
C9B H9BA 0.97(3) . ?
C9B H9BB 0.97(3) . ?
O2 Cu1 1.9285(3) 15_556 ?
O2 Cu1 1.9285(3) 16_556 ?
O2 Cu1 1.9290(3) 2 ?
O3 C10 1.249(4) . ?
C10 O4 1.214(5) . ?
C10 C11 1.529(5) . ?
O4 Cu1 2.342(3) 15_556 ?
C11 F1A 1.262(7) . ?
C11 F2A 1.246(7) . ?
C11 F3A 1.260(7) . ?
C11 F1B 1.261(7) . ?
C11 F2B 1.261(7) . ?
C11 F3B 1.242(7) . ?
F1A F1B 0.99(2) . ?
F1A F3B 1.316(17) . ?
F2A F1B 1.36(2) . ?
F2A F2B 0.88(2) . ?
F3A F2B 1.41(2) . ?
F3A F3B 0.946(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 Cu1 39.76(6) . 2 ?
O1 Cu1 N1 91.77(10) . . ?
O1 Cu1 O3 172.22(9) . . ?
O1 Cu1 O4 86.20(8) . 16_556 ?
N1 Cu1 Cu1 130.53(8) . 2 ?
N1 Cu1 O4 94.52(10) . 16_556 ?
O2 Cu1 Cu1 39.006(9) . 2 ?
O2 Cu1 O1 78.77(6) . . ?
O2 Cu1 N1 165.07(8) . . ?
O2 Cu1 O3 94.65(7) . . ?
O2 Cu1 O4 96.32(6) . 16_556 ?
O3 Cu1 Cu1 133.52(7) . 2 ?
O3 Cu1 N1 95.50(11) . . ?
O3 Cu1 O4 90.45(11) . 16_556 ?
O4 Cu1 Cu1 91.68(7) 16_556 2 ?
Cu1 O1 Cu1 100.48(12) . 2 ?
C1 O1 Cu1 129.76(6) . . ?
C1 O1 Cu1 129.76(6) . 2 ?
O1 C1 C2 120.92(19) . 2 ?
O1 C1 C2 120.91(19) . . ?
C2 C1 C2 118.2(4) . 2 ?
C1 C2 C6 123.6(3) . . ?
C3 C2 C1 119.6(3) . . ?
C3 C2 C6 116.7(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(4) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C3 117.1(5) 2 . ?
C3 C4 C5 121.4(2) 2 . ?
C3 C4 C5 121.4(2) . . ?
C4 C5 H5A 107.9(3) . . ?
C4 C5 H5B 107.9(3) . . ?
C4 C5 H5C 107.9(3) . . ?
H5A C5 H5B 111.0(3) . . ?
H5A C5 H5C 111.0(3) . . ?
H5B C5 H5C 110.9(3) . . ?
C2 C6 H6 115.5 . . ?
N1 C6 C2 129.0(3) . . ?
N1 C6 H6 115.5 . . ?
C6 N1 Cu1 123.7(2) . . ?
C6 N1 C7 117.0(3) . . ?
C7 N1 Cu1 119.3(2) . . ?
N1 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 N1 111.0(4) . . ?
C8 C7 H7A 109.4 . . ?
C8 C7 H7B 109.4 . . ?
C7 C8 H8 115.3 . . ?
C9A C8 C7 129.4(14) . . ?
C9A C8 H8 115.3 . . ?
C8 C9A H9AA 120.0 . . ?
C8 C9A H9AB 120.0 . . ?
H9AA C9A H9AB 120.0 . . ?
H9BA C9B H9BB 113(2) . . ?
Cu1 O2 Cu1 113.328(10) 16_556 . ?
Cu1 O2 Cu1 101.987(19) 2 . ?
Cu1 O2 Cu1 113.330(10) 15_556 . ?
Cu1 O2 Cu1 102.023(19) 16_556 15_556 ?
Cu1 O2 Cu1 113.328(10) 16_556 2 ?
Cu1 O2 Cu1 113.328(10) 15_556 2 ?
C10 O3 Cu1 126.6(2) . . ?
O3 C10 C11 113.6(3) . . ?
O4 C10 O3 130.5(3) . . ?
O4 C10 C11 115.9(3) . . ?
C10 O4 Cu1 118.4(2) . 15_556 ?
F1A C11 C10 116.7(7) . . ?
F2A C11 C10 111.5(9) . . ?
F2A C11 F1A 105.6(7) . . ?
F2A C11 F3A 106.4(7) . . ?
F2A C11 F1B 65.9(11) . . ?
F2A C11 F2B 41.2(12) . . ?
F3A C11 C10 112.0(9) . . ?
F3A C11 F1A 103.9(6) . . ?
F3A C11 F1B 136.6(11) . . ?
F3A C11 F2B 68.2(11) . . ?
F1B C11 C10 110.2(6) . . ?
F1B C11 F1A 46.2(9) . . ?
F2B C11 C10 112.1(6) . . ?
F2B C11 F1A 129.4(9) . . ?
F2B C11 F1B 104.3(6) . . ?
F3B C11 C10 114.1(9) . . ?
F3B C11 F1A 63.4(9) . . ?
F3B C11 F2A 132.9(13) . . ?
F3B C11 F3A 44.4(9) . . ?
F3B C11 F1B 107.7(7) . . ?
F3B C11 F2B 107.8(7) . . ?
C11 F1A F3B 57.5(5) . . ?
F1B F1A C11 66.8(7) . . ?
F1B F1A F3B 121.7(11) . . ?
C11 F2A F1B 57.5(6) . . ?
F2B F2A C11 70.2(8) . . ?
F2B F2A F1B 123.4(14) . . ?
C11 F3A F2B 55.9(6) . . ?
F3B F3A C11 66.8(7) . . ?
F3B F3A F2B 116.6(15) . . ?
C11 F1B F2A 56.5(6) . . ?
F1A F1B C11 67.0(7) . . ?
F1A F1B F2A 115.2(14) . . ?
C11 F2B F3A 55.9(6) . . ?
F2A F2B C11 68.5(8) . . ?
F2A F2B F3A 120.0(12) . . ?
C11 F3B F1A 59.1(6) . . ?
F3A F3B C11 68.8(7) . . ?
F3A F3B F1A 122.0(15) . . ?

_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 0.250 0.125 314.2 0.0 ?
2 0.000 -0.250 0.875 314.2 0.0 ?
3 0.500 0.250 0.375 314.2 0.0 ?
4 0.500 0.750 0.625 314.2 0.0 ?



####################################################################### 
# 
# 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_Complex1
_database_code_depnum_ccdc_archive 'CCDC 1857609'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '3(C24 H24 Cu2 N2 O4), 6(Cl O4), 4(H2 O)'
_chemical_formula_sum            'C72 H80 Cl6 Cu6 N6 O40'
_chemical_formula_weight         2263.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3517(4)
_cell_length_b                   14.1130(5)
_cell_length_c                   14.4440(5)
_cell_angle_alpha                77.244(2)
_cell_angle_beta                 75.5060(19)
_cell_angle_gamma                71.192(2)
_cell_volume                     2280.45(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    295
_cell_measurement_reflns_used    29155
_cell_measurement_theta_min      3.368
_cell_measurement_theta_max      25.500

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.648
_exptl_crystal_F_000             1150
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.642
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.595
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_process_details   'SORTAV (Blessing, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'φ scans and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29155
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.368
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             8399
_reflns_number_gt                5928
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_cell_refinement       'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_data_reduction        'Denzo SMN (Otwinowski & Minor, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    'ORTEP III (Burnett & Johnson, 1996)'
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PARST (Nardelli, 1995), PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1853P)²+0.3648P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8399
_refine_ls_number_parameters     574
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.1014
_refine_ls_R_factor_gt           0.0760
_refine_ls_wR_factor_ref         0.2567
_refine_ls_wR_factor_gt          0.2285
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.27316(6) 0.35413(5) 0.36413(5) 0.0710(3) Uani 1 1 d . . . . .
O1 O 0.4348(3) 0.2831(3) 0.3694(3) 0.0698(9) Uani 1 1 d . . . . .
C1 C 0.4797(5) 0.2111(4) 0.4342(4) 0.0694(14) Uani 1 1 d . . . . .
C2 C 0.4039(5) 0.1688(4) 0.5139(4) 0.0702(13) Uani 1 1 d . . . . .
C3 C 0.4572(6) 0.0920(5) 0.5830(4) 0.0785(16) Uani 1 1 d . . . . .
H3 H 0.4090 0.0643 0.6347 0.094 Uiso 1 1 calc R U . . .
C4 C 0.5749(7) 0.0556(4) 0.5791(4) 0.0808(17) Uani 1 1 d . . . . .
C5 C 0.6433(6) 0.0952(5) 0.5029(5) 0.0836(17) Uani 1 1 d . . . . .
H5 H 0.7236 0.0698 0.4983 0.100 Uiso 1 1 calc R U . . .
C6 C 0.6010(5) 0.1736(4) 0.4285(4) 0.0731(14) Uani 1 1 d . . . . .
C7 C 0.6243(8) -0.0263(5) 0.6570(5) 0.096(2) Uani 1 1 d . . . . .
H7A H 0.6988 -0.0215 0.6607 0.144 Uiso 1 1 calc R U . . .
H7B H 0.6332 -0.0915 0.6417 0.144 Uiso 1 1 calc R U . . .
H7C H 0.5721 -0.0178 0.7182 0.144 Uiso 1 1 calc R U . . .
C8 C 0.6856(6) 0.2037(5) 0.3495(5) 0.0855(17) Uani 1 1 d . . . . .
H8 H 0.7633 0.1683 0.3507 0.103 Uiso 1 1 calc R U . . .
O2 O 0.6670(4) 0.2722(4) 0.2790(4) 0.0979(14) Uani 1 1 d . . . . .
C9 C 0.2799(6) 0.1936(5) 0.5226(5) 0.0809(17) Uani 1 1 d . . . . .
H9 H 0.2414 0.1574 0.5749 0.097 Uiso 1 1 calc R U . . .
N1 N 0.2162(4) 0.2585(4) 0.4679(4) 0.0754(12) Uani 1 1 d D . . . .
C10 C 0.0899(6) 0.2660(7) 0.4897(6) 0.113(3) Uani 1 1 d D . . . .
H10A H 0.0450 0.3367 0.4852 0.136 Uiso 1 1 calc R U . . .
H10B H 0.0688 0.2332 0.5553 0.136 Uiso 1 1 calc R U . . .
C11 C 0.0608(8) 0.2172(8) 0.4209(8) 0.133(3) Uani 1 1 d D . . . .
H11 H 0.0655 0.2476 0.3565 0.160 Uiso 1 1 calc R U . . .
C12 C 0.0283(11) 0.1318(9) 0.4473(13) 0.184(6) Uani 1 1 d D . . . .
H12A H 0.0229 0.1000 0.5112 0.221 Uiso 1 1 calc R U . . .
H12B H 0.0110 0.1044 0.4017 0.221 Uiso 1 1 calc R U . . .
Cu2 Cu 0.51546(6) 0.36771(5) 0.26777(5) 0.0700(3) Uani 1 1 d . . . . .
O3 O 0.3527(3) 0.4424(3) 0.2683(3) 0.0687(9) Uani 1 1 d . . . . .
C13 C 0.3076(5) 0.5268(4) 0.2115(4) 0.0649(12) Uani 1 1 d . . . . .
C14 C 0.3813(6) 0.5771(5) 0.1398(4) 0.0736(14) Uani 1 1 d . . . . .
C15 C 0.3312(6) 0.6655(4) 0.0833(5) 0.0799(16) Uani 1 1 d . . . . .
H15 H 0.3805 0.6968 0.0358 0.096 Uiso 1 1 calc R U . . .
C16 C 0.2123(7) 0.7103(5) 0.0931(5) 0.0856(18) Uani 1 1 d . . . . .
C17 C 0.1429(6) 0.6602(5) 0.1620(5) 0.0866(18) Uani 1 1 d . . . . .
H17 H 0.0625 0.6877 0.1700 0.104 Uiso 1 1 calc R U . . .
C18 C 0.1868(5) 0.5704(5) 0.2207(4) 0.0736(14) Uani 1 1 d . . . . .
C19 C 0.1650(9) 0.8051(6) 0.0277(7) 0.119(3) Uani 1 1 d . . . . .
H19A H 0.1504 0.7879 -0.0278 0.178 Uiso 1 1 calc R U . . .
H19B H 0.2207 0.8435 0.0072 0.178 Uiso 1 1 calc R U . . .
H19C H 0.0936 0.8448 0.0619 0.178 Uiso 1 1 calc R U . . .
C20 C 0.1047(6) 0.5225(6) 0.2859(5) 0.093(2) Uani 1 1 d . . . . .
H20 H 0.0268 0.5583 0.2866 0.112 Uiso 1 1 calc R U . . .
O4 O 0.1215(4) 0.4408(4) 0.3416(4) 0.0948(14) Uani 1 1 d . . . . .
N2 N 0.5730(4) 0.4576(4) 0.1577(4) 0.0839(14) Uani 1 1 d D . . . .
C21 C 0.5060(6) 0.5380(5) 0.1171(5) 0.0855(18) Uani 1 1 d . . . . .
H21 H 0.5437 0.5761 0.0659 0.103 Uiso 1 1 calc R U . . .
C22 C 0.6981(8) 0.4344(8) 0.1112(8) 0.135(3) Uani 1 1 d D . . . .
H22A H 0.7058 0.4656 0.0439 0.202 Uiso 1 1 calc R U . . .
H22B H 0.7308 0.3617 0.1134 0.202 Uiso 1 1 calc R U . . .
C23 C 0.7641(12) 0.4728(12) 0.1614(10) 0.171(5) Uani 1 1 d D . . . .
H23 H 0.7619 0.4482 0.2269 0.257 Uiso 1 1 calc R U . . .
C24 C 0.8278(17) 0.5408(15) 0.120(2) 0.308(14) Uani 1 1 d D . . . .
H24A H 0.8327 0.5676 0.0552 0.461 Uiso 1 1 calc R U . . .
H24B H 0.8659 0.5599 0.1581 0.461 Uiso 1 1 calc R U . . .
O1W O 0.5197(6) 0.4528(6) 0.3849(5) 0.139(3) Uani 1 1 d . . . . .
H1W H 0.5732 0.4951 0.3507 0.208 Uiso 1 1 d . U . . .
H2W H 0.4900 0.4471 0.4566 0.208 Uiso 1 1 d . U . . .
Cu3 Cu 0.62167(5) 0.94168(5) 0.01715(5) 0.0690(3) Uani 1 1 d . . . . .
O5 O 0.4589(3) 0.9465(3) 0.0711(3) 0.0686(9) Uani 1 1 d . . . . .
C25 C 0.4154(5) 0.8894(5) 0.1455(4) 0.0703(14) Uani 1 1 d . . . . .
C26 C 0.2941(5) 0.9085(5) 0.1778(5) 0.0773(15) Uani 1 1 d . . . . .
C27 C 0.2486(7) 0.8475(6) 0.2584(5) 0.0896(19) Uani 1 1 d . . . . .
H27 H 0.1681 0.8613 0.2778 0.108 Uiso 1 1 calc R U . . .
C28 C 0.3199(7) 0.7663(6) 0.3112(5) 0.0931(19) Uani 1 1 d . . . . .
C29 C 0.4343(7) 0.7517(5) 0.2797(5) 0.0892(19) Uani 1 1 d . . . . .
H29 H 0.4839 0.6996 0.3143 0.107 Uiso 1 1 calc R U . . .
C30 C 0.4855(5) 0.8084(4) 0.1990(5) 0.0729(14) Uani 1 1 d . . . . .
C31 C 0.2643(10) 0.7031(8) 0.3993(7) 0.125(3) Uani 1 1 d . . . . .
H31A H 0.3129 0.6809 0.4470 0.188 Uiso 1 1 calc R U . . .
H31B H 0.2565 0.6452 0.3799 0.188 Uiso 1 1 calc R U . . .
H31C H 0.1888 0.7436 0.4263 0.188 Uiso 1 1 calc R U . . .
C32 C 0.6127(6) 0.7811(5) 0.1750(6) 0.0897(19) Uani 1 1 d . . . . .
H32 H 0.6508 0.7254 0.2145 0.108 Uiso 1 1 calc R U . . .
O6 O 0.6771(4) 0.8218(4) 0.1092(4) 0.0962(14) Uani 1 1 d . . . . .
C33 C 0.2075(5) 0.9920(5) 0.1360(5) 0.0863(18) Uani 1 1 d . . . . .
H33 H 0.1303 0.9999 0.1674 0.104 Uiso 1 1 calc R U . . .
N3 N 0.2264(3) 1.0568(4) 0.0595(4) 0.0757(13) Uani 1 1 d D . . . .
C34 C 0.1205(11) 1.1311(9) 0.0321(11) 0.176(5) Uiso 1 1 d D . . . .
H34A H 0.0547 1.1032 0.0548 0.264 Uiso 1 1 calc R U . . .
H34B H 0.1311 1.1492 -0.0377 0.264 Uiso 1 1 calc R U . . .
C35 C 0.0993(17) 1.2226(12) 0.0782(14) 0.212(7) Uiso 1 1 d D . . . .
H35 H 0.1419 1.2684 0.0476 0.318 Uiso 1 1 calc R U . . .
C36 C 0.021(2) 1.243(2) 0.1624(18) 0.347(15) Uiso 1 1 d D . . . .
H36A H -0.0225 1.1991 0.1948 0.520 Uiso 1 1 calc R U . . .
H36B H 0.0125 1.3014 0.1871 0.520 Uiso 1 1 calc R U . . .
O2W O 0.6305(5) 1.0455(5) 0.1149(5) 0.122(2) Uani 1 1 d . . . . .
H3W H 0.6667 1.0321 0.1730 0.183 Uiso 1 1 d . U . . .
H4W H 0.5706 1.1109 0.1260 0.183 Uiso 1 1 d . U . . .
Cl1 Cl 0.24342(15) 0.45414(14) 0.58386(12) 0.0881(5) Uani 1 1 d D . . . .
O7 O 0.1979(7) 0.3807(6) 0.6491(6) 0.161(3) Uani 1 1 d D . . . .
O8 O 0.3640(7) 0.4077(9) 0.5714(9) 0.226(5) Uani 1 1 d D . . . .
O9 O 0.2196(12) 0.5472(6) 0.6107(6) 0.208(5) Uani 1 1 d D . . . .
O10 O 0.2311(12) 0.4675(7) 0.4894(5) 0.204(5) Uani 1 1 d D . . . .
Cl2 Cl 0.37354(16) 0.26561(13) 0.13414(11) 0.0854(4) Uani 1 1 d . . . . .
O11 O 0.3368(9) 0.3540(6) 0.0709(6) 0.174(3) Uani 1 1 d . . . . .
O12 O 0.4828(5) 0.2588(5) 0.1547(5) 0.121(2) Uani 1 1 d . . . . .
O13 O 0.2904(5) 0.2685(4) 0.2218(4) 0.1055(16) Uani 1 1 d . . . . .
O14 O 0.3845(7) 0.1803(6) 0.0962(7) 0.161(3) Uani 1 1 d . . . . .
Cl3 Cl 0.88380(14) 0.96285(15) 0.24385(13) 0.0913(5) Uani 1 1 d . . . . .
O15 O 0.9302(8) 1.0023(10) 0.2988(9) 0.220(5) Uani 1 1 d . . . . .
O16 O 0.7609(5) 0.9968(7) 0.2695(6) 0.148(3) Uani 1 1 d . . . . .
O17 O 0.9210(8) 0.9961(7) 0.1472(6) 0.174(3) Uani 1 1 d . . . . .
O18 O 0.9311(11) 0.8597(6) 0.2581(7) 0.200(4) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O1 1.936(4) . ?
Cu1 N1 1.937(5) . ?
Cu1 O4 1.940(5) . ?
Cu1 O3 1.944(4) . ?
Cu1 Cu2 3.0163(9) . ?
O1 C1 1.301(7) . ?
O1 Cu2 1.959(4) . ?
C1 C6 1.406(9) . ?
C1 C2 1.441(8) . ?
C2 C3 1.413(9) . ?
C2 C9 1.436(10) . ?
C3 C4 1.367(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.344(10) . ?
C4 C7 1.514(9) . ?
C5 C6 1.426(9) . ?
C5 H5 0.9300 . ?
C6 C8 1.432(9) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 O2 1.250(8) . ?
C8 H8 0.9300 . ?
O2 Cu2 1.943(4) . ?
C9 N1 1.268(9) . ?
C9 H9 0.9300 . ?
N1 C10 1.485(8) . ?
C10 C11 1.494(8) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.338(9) . ?
C11 H11 0.9300 . ?
C12 H12A 0.9300 . ?
C12 H12B 0.9300 . ?
Cu2 N2 1.940(5) . ?
Cu2 O3 1.945(4) . ?
Cu2 O1W 2.300(5) . ?
O3 C13 1.331(7) . ?
C13 C18 1.402(8) . ?
C13 C14 1.423(8) . ?
C14 C15 1.382(9) . ?
C14 C21 1.437(10) . ?
C15 C16 1.383(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.370(11) . ?
C16 C19 1.496(10) . ?
C17 C18 1.390(9) . ?
C17 H17 0.9300 . ?
C18 C20 1.434(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 O4 1.241(9) . ?
C20 H20 0.9300 . ?
N2 C21 1.288(9) . ?
N2 C22 1.482(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.496(9) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.375(10) . ?
C23 H23 0.9300 . ?
C24 H24A 0.9300 . ?
C24 H24B 0.9300 . ?
O1W H1W 0.998(6) . ?
O1W H2W 1.003(6) . ?
Cu3 N3 1.930(5) 2_675 ?
Cu3 O5 1.951(4) . ?
Cu3 O6 1.954(5) . ?
Cu3 O5 1.959(4) 2_675 ?
Cu3 O2W 2.291(5) . ?
Cu3 Cu3 3.0307(12) 2_675 ?
O5 C25 1.304(7) . ?
O5 Cu3 1.959(4) 2_675 ?
C25 C30 1.400(9) . ?
C25 C26 1.407(9) . ?
C26 C27 1.398(10) . ?
C26 C33 1.447(10) . ?
C27 C28 1.404(11) . ?
C27 H27 0.9300 . ?
C28 C29 1.334(11) . ?
C28 C31 1.530(11) . ?
C29 C30 1.395(10) . ?
C29 H29 0.9300 . ?
C30 C32 1.460(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 O6 1.241(9) . ?
C32 H32 0.9300 . ?
C33 N3 1.294(9) . ?
C33 H33 0.9300 . ?
N3 C34 1.469(10) . ?
N3 Cu3 1.930(5) 2_675 ?
C34 C35 1.502(9) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.371(10) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9300 . ?
C36 H36B 0.9300 . ?
O2W H3W 1.001(6) . ?
O2W H4W 0.995(5) . ?
Cl1 O9 1.371(6) . ?
Cl1 O10 1.376(6) . ?
Cl1 O7 1.399(6) . ?
Cl1 O8 1.403(8) . ?
Cl2 O14 1.385(6) . ?
Cl2 O11 1.391(7) . ?
Cl2 O13 1.416(5) . ?
Cl2 O12 1.422(6) . ?
Cl3 O18 1.371(8) . ?
Cl3 O15 1.378(9) . ?
Cl3 O17 1.381(8) . ?
Cl3 O16 1.414(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cu1 N1 93.01(19) . . ?
O1 Cu1 O4 170.48(18) . . ?
N1 Cu1 O4 96.5(2) . . ?
O1 Cu1 O3 78.59(16) . . ?
N1 Cu1 O3 170.96(19) . . ?
O4 Cu1 O3 91.91(19) . . ?
O1 Cu1 Cu2 39.52(11) . . ?
N1 Cu1 Cu2 132.53(16) . . ?
O4 Cu1 Cu2 130.97(15) . . ?
O3 Cu1 Cu2 39.16(11) . . ?
C1 O1 Cu1 130.0(4) . . ?
C1 O1 Cu2 127.2(4) . . ?
Cu1 O1 Cu2 101.51(17) . . ?
O1 C1 C6 121.5(5) . . ?
O1 C1 C2 119.5(5) . . ?
C6 C1 C2 119.0(5) . . ?
C3 C2 C9 118.5(6) . . ?
C3 C2 C1 117.1(6) . . ?
C9 C2 C1 124.1(6) . . ?
C4 C3 C2 124.5(6) . . ?
C4 C3 H3 117.7 . . ?
C2 C3 H3 117.7 . . ?
C5 C4 C3 116.9(6) . . ?
C5 C4 C7 122.2(7) . . ?
C3 C4 C7 120.9(7) . . ?
C4 C5 C6 124.4(6) . . ?
C4 C5 H5 117.8 . . ?
C6 C5 H5 117.8 . . ?
C1 C6 C5 118.0(6) . . ?
C1 C6 C8 124.4(6) . . ?
C5 C6 C8 117.4(6) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C6 127.4(6) . . ?
O2 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
C8 O2 Cu2 124.2(4) . . ?
N1 C9 C2 128.3(6) . . ?
N1 C9 H9 115.9 . . ?
C2 C9 H9 115.9 . . ?
C9 N1 C10 117.8(6) . . ?
C9 N1 Cu1 123.3(4) . . ?
C10 N1 Cu1 118.7(5) . . ?
N1 C10 C11 111.1(7) . . ?
N1 C10 H10A 109.4 . . ?
C11 C10 H10A 109.4 . . ?
N1 C10 H10B 109.4 . . ?
C11 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
C12 C11 C10 123.2(11) . . ?
C12 C11 H11 118.4 . . ?
C10 C11 H11 118.4 . . ?
C11 C12 H12A 120.0 . . ?
C11 C12 H12B 120.0 . . ?
H12A C12 H12B 120.0 . . ?
N2 Cu2 O2 95.8(2) . . ?
N2 Cu2 O3 93.80(19) . . ?
O2 Cu2 O3 169.49(19) . . ?
N2 Cu2 O1 170.6(2) . . ?
O2 Cu2 O1 92.07(19) . . ?
O3 Cu2 O1 78.03(16) . . ?
N2 Cu2 O1W 96.4(3) . . ?
O2 Cu2 O1W 92.7(3) . . ?
O3 Cu2 O1W 90.6(2) . . ?
O1 Cu2 O1W 88.3(2) . . ?
N2 Cu2 Cu1 132.49(16) . . ?
O2 Cu2 Cu1 130.73(16) . . ?
O3 Cu2 Cu1 39.14(11) . . ?
O1 Cu2 Cu1 38.97(11) . . ?
O1W Cu2 Cu1 91.21(14) . . ?
C13 O3 Cu1 129.0(3) . . ?
C13 O3 Cu2 129.0(3) . . ?
Cu1 O3 Cu2 101.71(17) . . ?
O3 C13 C18 121.7(5) . . ?
O3 C13 C14 120.7(5) . . ?
C18 C13 C14 117.6(5) . . ?
C15 C14 C13 119.0(6) . . ?
C15 C14 C21 116.9(6) . . ?
C13 C14 C21 123.9(6) . . ?
C14 C15 C16 123.9(6) . . ?
C14 C15 H15 118.0 . . ?
C16 C15 H15 118.0 . . ?
C17 C16 C15 116.1(6) . . ?
C17 C16 C19 123.2(7) . . ?
C15 C16 C19 120.6(7) . . ?
C16 C17 C18 123.2(6) . . ?
C16 C17 H17 118.4 . . ?
C18 C17 H17 118.4 . . ?
C17 C18 C13 120.2(6) . . ?
C17 C18 C20 117.6(6) . . ?
C13 C18 C20 122.1(6) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C18 130.0(6) . . ?
O4 C20 H20 115.0 . . ?
C18 C20 H20 115.0 . . ?
C20 O4 Cu1 124.8(4) . . ?
C21 N2 C22 115.3(6) . . ?
C21 N2 Cu2 123.2(4) . . ?
C22 N2 Cu2 121.4(5) . . ?
N2 C21 C14 129.0(6) . . ?
N2 C21 H21 115.5 . . ?
C14 C21 H21 115.5 . . ?
N2 C22 C23 110.9(9) . . ?
N2 C22 H22A 109.5 . . ?
C23 C22 H22A 109.5 . . ?
N2 C22 H22B 109.5 . . ?
C23 C22 H22B 109.5 . . ?
H22A C22 H22B 108.0 . . ?
C24 C23 C22 126.7(17) . . ?
C24 C23 H23 116.7 . . ?
C22 C23 H23 116.7 . . ?
C23 C24 H24A 120.0 . . ?
C23 C24 H24B 120.0 . . ?
H24A C24 H24B 120.0 . . ?
Cu2 O1W H1W 103.8(4) . . ?
Cu2 O1W H2W 133.7(5) . . ?
H1W O1W H2W 121.8(5) . . ?
N3 Cu3 O5 169.1(2) 2_675 . ?
N3 Cu3 O6 95.9(2) 2_675 . ?
O5 Cu3 O6 92.28(19) . . ?
N3 Cu3 O5 92.87(19) 2_675 2_675 ?
O5 Cu3 O5 78.37(18) . 2_675 ?
O6 Cu3 O5 169.69(18) . 2_675 ?
N3 Cu3 O2W 92.1(2) 2_675 . ?
O5 Cu3 O2W 94.9(2) . . ?
O6 Cu3 O2W 91.1(2) . . ?
O5 Cu3 O2W 94.0(2) 2_675 . ?
N3 Cu3 Cu3 131.64(16) 2_675 2_675 ?
O5 Cu3 Cu3 39.28(11) . 2_675 ?
O6 Cu3 Cu3 131.42(15) . 2_675 ?
O5 Cu3 Cu3 39.08(11) 2_675 2_675 ?
O2W Cu3 Cu3 95.79(13) . 2_675 ?
C25 O5 Cu3 129.1(4) . . ?
C25 O5 Cu3 129.3(4) . 2_675 ?
Cu3 O5 Cu3 101.63(18) . 2_675 ?
O5 C25 C30 122.5(5) . . ?
O5 C25 C26 121.1(6) . . ?
C30 C25 C26 116.4(6) . . ?
C27 C26 C25 120.5(6) . . ?
C27 C26 C33 114.6(6) . . ?
C25 C26 C33 124.9(6) . . ?
C26 C27 C28 122.5(7) . . ?
C26 C27 H27 118.8 . . ?
C28 C27 H27 118.8 . . ?
C29 C28 C27 115.4(7) . . ?
C29 C28 C31 124.9(8) . . ?
C27 C28 C31 119.8(8) . . ?
C28 C29 C30 125.1(7) . . ?
C28 C29 H29 117.4 . . ?
C30 C29 H29 117.4 . . ?
C29 C30 C25 120.1(6) . . ?
C29 C30 C32 117.5(6) . . ?
C25 C30 C32 122.4(6) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 C30 129.2(6) . . ?
O6 C32 H32 115.4 . . ?
C30 C32 H32 115.4 . . ?
C32 O6 Cu3 124.4(4) . . ?
N3 C33 C26 126.7(6) . . ?
N3 C33 H33 116.6 . . ?
C26 C33 H33 116.6 . . ?
C33 N3 C34 114.5(8) . . ?
C33 N3 Cu3 124.8(4) . 2_675 ?
C34 N3 Cu3 120.7(7) . 2_675 ?
N3 C34 C35 107.1(11) . . ?
N3 C34 H34A 110.3 . . ?
C35 C34 H34A 110.3 . . ?
N3 C34 H34B 110.3 . . ?
C35 C34 H34B 110.3 . . ?
H34A C34 H34B 108.5 . . ?
C36 C35 C34 124(2) . . ?
C36 C35 H35 117.8 . . ?
C34 C35 H35 117.8 . . ?
C35 C36 H36A 120.0 . . ?
C35 C36 H36B 120.0 . . ?
H36A C36 H36B 120.0 . . ?
Cu3 O2W H3W 132.7(5) . . ?
Cu3 O2W H4W 123.7(4) . . ?
H3W O2W H4W 99.6(5) . . ?
O9 Cl1 O10 109.0(6) . . ?
O9 Cl1 O7 118.3(6) . . ?
O10 Cl1 O7 116.9(6) . . ?
O9 Cl1 O8 109.0(8) . . ?
O10 Cl1 O8 98.8(8) . . ?
O7 Cl1 O8 102.5(6) . . ?
O14 Cl2 O11 111.6(6) . . ?
O14 Cl2 O13 109.0(5) . . ?
O11 Cl2 O13 108.5(5) . . ?
O14 Cl2 O12 108.8(4) . . ?
O11 Cl2 O12 110.4(5) . . ?
O13 Cl2 O12 108.5(4) . . ?
O18 Cl3 O15 107.3(8) . . ?
O18 Cl3 O17 106.6(6) . . ?
O15 Cl3 O17 108.8(8) . . ?
O18 Cl3 O16 115.2(7) . . ?
O15 Cl3 O16 108.3(5) . . ?
O17 Cl3 O16 110.5(5) . . ?

_refine_diff_density_max         1.546
_refine_diff_density_min         -0.719
_refine_diff_density_rms         0.111

_shelxl_version_number           2014/6

####################################################################### 
# 
# 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_Complex3
_database_code_depnum_ccdc_archive 'CCDC 1857608'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_Complex3            
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O1W Check
RESPONSE: The O1w atom belongs to a disordered water molecule where it was not possible to identify the two H atoms.
;
_vrf_PLAT430_Complex3            
;
PROBLEM: Short Inter D...A Contact  O1W      ..O5       .       2.74 Ang.
RESPONSE: The short Inter D...A Contact between O1W ..O5 is a result of the disorder of O1W.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H54 Cu4 N4 O11,H2 O'
_chemical_formula_sum            'C58 H56 Cu4 N4 O12'
_chemical_formula_weight         1255.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.529(3)
_cell_length_b                   22.599(4)
_cell_length_c                   14.645(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.695(5)
_cell_angle_gamma                90
_cell_volume                     5392.3(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    57121
_cell_measurement_theta_min      1.250
_cell_measurement_theta_max      23.999

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    1.624
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.599
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1997)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            57121
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.1299
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.250
_diffrn_reflns_theta_max         23.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8446
_reflns_number_gt                5764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/7 (Sheldrick, 2014), PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+80.7469P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8446
_refine_ls_number_parameters     734
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.0977
_refine_ls_wR_factor_ref         0.2210
_refine_ls_wR_factor_gt          0.2025
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_restrained_S_all      1.156
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu4 Cu 0.35353(9) 0.02394(5) 0.34397(9) 0.0361(4) Uani 1 1 d . . . . .
Cu1 Cu 0.17860(10) -0.03238(6) 0.26145(10) 0.0455(4) Uani 1 1 d . . . . .
Cu3 Cu 0.22639(9) 0.10246(6) 0.23279(9) 0.0406(4) Uani 1 1 d . . . . .
Cu2 Cu 0.19915(9) 0.04530(6) 0.43166(9) 0.0385(4) Uani 1 1 d . . . . .
O1 O 0.1355(5) -0.0255(4) 0.3807(5) 0.045(2) Uani 1 1 d . . . . .
O2 O 0.2366(4) 0.0355(3) 0.3163(5) 0.0369(18) Uani 1 1 d . . . . .
O3 O 0.3489(4) 0.0933(3) 0.2615(5) 0.0388(18) Uani 1 1 d . . . . .
O4 O 0.2464(5) -0.0424(3) 0.1670(5) 0.046(2) Uani 1 1 d . . . . .
O5 O 0.2335(5) 0.0494(3) 0.1040(5) 0.045(2) Uani 1 1 d . . . . .
O10 O 0.2389(5) 0.1271(3) 0.4481(5) 0.0410(19) Uani 1 1 d . . . . .
O11 O 0.3686(5) 0.0945(3) 0.4620(5) 0.0389(19) Uani 1 1 d . . . . .
O7 O 0.1075(5) 0.1110(3) 0.2214(5) 0.0425(19) Uani 1 1 d . . . . .
O6 O 0.0686(5) 0.0155(4) 0.1912(6) 0.059(2) Uani 1 1 d . . . . .
O8 O 0.2910(5) -0.0247(3) 0.5176(5) 0.0408(19) Uani 1 1 d . . . . .
O9 O 0.3435(5) -0.0541(3) 0.3944(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.2380(6) 0.1843(5) 0.1873(8) 0.060(3) Uani 1 1 d . . . . .
N4 N 0.4732(5) 0.0201(3) 0.3519(5) 0.030(2) Uani 1 1 d . . . . .
N2 N 0.1463(6) 0.0431(4) 0.5422(6) 0.038(2) Uani 1 1 d . . . . .
N1 N 0.1303(8) -0.1130(6) 0.2404(9) 0.074(4) Uani 1 1 d D . . . .
C1 C 0.0988(7) -0.0657(5) 0.4245(8) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.0757(7) -0.1207(5) 0.3833(8) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.0374(8) -0.1620(6) 0.4336(9) 0.055(4) Uani 1 1 d . . . . .
H3 H 0.0261 -0.1994 0.4080 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0155(9) -0.1503(7) 0.5188(10) 0.062(4) Uani 1 1 d . . . . .
C5 C 0.0388(8) -0.0957(7) 0.5569(9) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.0262 -0.0867 0.6148 0.069 Uiso 1 1 calc R U . . .
C6 C 0.0802(7) -0.0532(5) 0.5130(8) 0.043(3) Uani 1 1 d . . . . .
C7 C -0.0302(11) -0.1951(7) 0.5699(10) 0.090(6) Uani 1 1 d . . . . .
H7A H 0.0085 -0.2166 0.6138 0.134 Uiso 1 1 calc R U . . .
H7B H -0.0599 -0.2222 0.5261 0.134 Uiso 1 1 calc R U . . .
H7C H -0.0680 -0.1746 0.6019 0.134 Uiso 1 1 calc R U . . .
C12 C 0.0921(8) -0.1401(6) 0.2958(10) 0.057(4) Uani 1 1 d . . . . .
H12 H 0.0723 -0.1774 0.2769 0.068 Uiso 1 1 calc R U . . .
C8 C 0.1033(7) 0.0001(6) 0.5649(8) 0.044(3) Uani 1 1 d . . . . .
H8 H 0.0849 0.0037 0.6213 0.053 Uiso 1 1 calc R U . . .
C9 C 0.1652(8) 0.0929(5) 0.6105(8) 0.046(3) Uani 1 1 d . . . . .
H9A H 0.1572 0.1303 0.5778 0.055 Uiso 1 1 calc R U . . .
H9B H 0.1273 0.0914 0.6543 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2510(8) 0.0898(5) 0.6618(8) 0.054(3) Uani 1 1 d . . . . .
H10 H 0.2933 0.0844 0.6282 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4066(7) 0.1343(4) 0.2603(7) 0.034(3) Uani 1 1 d . . . . .
C21 C 0.3870(7) 0.1923(5) 0.2266(7) 0.040(3) Uani 1 1 d . . . . .
C20 C 0.4491(7) 0.2327(5) 0.2275(8) 0.041(3) Uani 1 1 d . . . . .
H20 H 0.4356 0.2704 0.2044 0.049 Uiso 1 1 calc R U . . .
C19 C 0.5320(7) 0.2204(5) 0.2613(8) 0.041(3) Uani 1 1 d . . . . .
C18 C 0.5509(7) 0.1643(4) 0.2928(8) 0.039(3) Uani 1 1 d . . . . .
H18 H 0.6056 0.1545 0.3136 0.046 Uiso 1 1 calc R U . . .
C17 C 0.4896(7) 0.1209(4) 0.2946(7) 0.034(3) Uani 1 1 d . . . . .
C22 C 0.5993(8) 0.2667(6) 0.2655(11) 0.066(4) Uani 1 1 d . . . . .
H22A H 0.6492 0.2480 0.2554 0.099 Uiso 1 1 calc R U . . .
H22B H 0.6079 0.2853 0.3253 0.099 Uiso 1 1 calc R U . . .
H22C H 0.5832 0.2960 0.2185 0.099 Uiso 1 1 calc R U . . .
C27 C 0.5164(7) 0.0633(5) 0.3327(7) 0.038(3) Uani 1 1 d . . . . .
H27 H 0.5729 0.0574 0.3447 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3048(8) 0.2133(6) 0.1920(9) 0.054(4) Uani 1 1 d . . . . .
H23 H 0.3001 0.2521 0.1708 0.065 Uiso 1 1 calc R U . . .
C28 C 0.5180(7) -0.0340(4) 0.3915(8) 0.040(3) Uani 1 1 d . . . . .
H28A H 0.4933 -0.0485 0.4428 0.048 Uiso 1 1 calc R U . . .
H28B H 0.5746 -0.0238 0.4153 0.048 Uiso 1 1 calc R U . . .
C29 C 0.5159(7) -0.0820(5) 0.3204(8) 0.045(3) Uani 1 1 d . . . . .
H29 H 0.5394 -0.1180 0.3413 0.054 Uiso 1 1 calc R U . . .
C30 C 0.4853(7) -0.0791(6) 0.2338(8) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.4610 -0.0442 0.2091 0.061 Uiso 1 1 calc R U . . .
H30B H 0.4875 -0.1119 0.1959 0.061 Uiso 1 1 calc R U . . .
C25 C 0.1356(9) 0.2460(6) 0.2541(10) 0.066(4) Uani 1 1 d . U . . .
H25 H 0.1416 0.2163 0.2987 0.079 Uiso 1 1 calc R U . A 1
C26 C 0.1115(11) 0.2951(9) 0.2785(13) 0.100(6) Uani 1 1 d . U . . .
H26A H 0.1044 0.3265 0.2369 0.121 Uiso 1 1 calc R U . . .
H26B H 0.1006 0.3002 0.3383 0.121 Uiso 1 1 calc R U . . .
C46 C -0.0340(8) 0.0892(5) 0.1925(7) 0.043(3) Uani 1 1 d . . . . .
C51 C -0.0536(8) 0.1481(6) 0.1974(8) 0.051(3) Uani 1 1 d . . . . .
H51 H -0.0120 0.1762 0.2032 0.061 Uiso 1 1 calc R U . . .
C50 C -0.1344(9) 0.1665(7) 0.1938(10) 0.066(4) Uani 1 1 d . . . . .
H50 H -0.1463 0.2066 0.1969 0.079 Uiso 1 1 calc R U . . .
C49 C -0.1972(9) 0.1253(6) 0.1857(9) 0.061(4) Uani 1 1 d . . . . .
H49 H -0.2512 0.1375 0.1833 0.073 Uiso 1 1 calc R U . . .
C48 C -0.1790(8) 0.0659(6) 0.1812(9) 0.055(4) Uani 1 1 d . . . . .
H48 H -0.2207 0.0379 0.1760 0.066 Uiso 1 1 calc R U . . .
C47 C -0.0968(8) 0.0476(6) 0.1844(8) 0.052(3) Uani 1 1 d . . . . .
H47 H -0.0846 0.0076 0.1812 0.062 Uiso 1 1 calc R U . . .
C45 C 0.0546(8) 0.0686(6) 0.2021(8) 0.048(3) Uani 1 1 d . . . . .
C39 C 0.3476(7) 0.1979(4) 0.4663(7) 0.035(3) Uani 1 1 d . . . . .
C40 C 0.2933(8) 0.2447(5) 0.4603(9) 0.054(4) Uani 1 1 d . . . . .
H40 H 0.2373 0.2373 0.4540 0.065 Uiso 1 1 calc R U . . .
C41 C 0.3218(9) 0.3038(6) 0.4636(11) 0.074(5) Uani 1 1 d . . . . .
H41 H 0.2854 0.3355 0.4580 0.089 Uiso 1 1 calc R U . . .
C42 C 0.4061(9) 0.3129(5) 0.4756(9) 0.053(4) Uani 1 1 d . . . . .
H42 H 0.4263 0.3514 0.4791 0.064 Uiso 1 1 calc R U . . .
C43 C 0.4604(8) 0.2664(5) 0.4822(8) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.5165 0.2735 0.4891 0.055 Uiso 1 1 calc R U . . .
C44 C 0.4312(7) 0.2090(5) 0.4786(7) 0.038(3) Uani 1 1 d . . . . .
H44 H 0.4679 0.1776 0.4845 0.046 Uiso 1 1 calc R U . . .
C38 C 0.3174(8) 0.1349(4) 0.4588(7) 0.036(3) Uani 1 1 d . . . . .
C53 C 0.3147(7) -0.0232(5) 0.0410(7) 0.038(3) Uani 1 1 d . . . . .
C54 C 0.3351(7) -0.0822(5) 0.0349(8) 0.039(3) Uani 1 1 d . . . . .
H54 H 0.3148 -0.1101 0.0719 0.047 Uiso 1 1 calc R U . . .
C55 C 0.3861(8) -0.0997(6) -0.0268(9) 0.050(3) Uani 1 1 d . . . . .
H55 H 0.3992 -0.1394 -0.0319 0.060 Uiso 1 1 calc R U . . .
C56 C 0.4171(8) -0.0580(5) -0.0801(9) 0.052(3) Uani 1 1 d . . . . .
H56 H 0.4507 -0.0696 -0.1219 0.062 Uiso 1 1 calc R U . . .
C57 C 0.3984(9) 0.0006(6) -0.0717(9) 0.060(4) Uani 1 1 d . . . . .
H57 H 0.4214 0.0285 -0.1064 0.072 Uiso 1 1 calc R U . . .
C58 C 0.3458(8) 0.0195(6) -0.0128(8) 0.050(3) Uani 1 1 d . . . . .
H58 H 0.3318 0.0592 -0.0093 0.060 Uiso 1 1 calc R U . . .
C52 C 0.2595(7) -0.0020(5) 0.1088(8) 0.039(3) Uani 1 1 d . . . . .
C32 C 0.2915(7) -0.1277(5) 0.4853(8) 0.038(3) Uani 1 1 d . . . . .
C37 C 0.2513(7) -0.1425(5) 0.5566(9) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.2389 -0.1131 0.5965 0.056 Uiso 1 1 calc R U . . .
C36 C 0.2290(8) -0.2002(6) 0.5704(10) 0.059(4) Uani 1 1 d . . . . .
H36 H 0.1995 -0.2092 0.6174 0.071 Uiso 1 1 calc R U . . .
C35 C 0.2504(9) -0.2443(6) 0.5144(11) 0.066(4) Uani 1 1 d . . . . .
H35 H 0.2367 -0.2834 0.5250 0.080 Uiso 1 1 calc R U . . .
C34 C 0.2918(9) -0.2312(5) 0.4429(10) 0.060(4) Uani 1 1 d . . . . .
H34 H 0.3051 -0.2610 0.4042 0.072 Uiso 1 1 calc R U . . .
C33 C 0.3137(8) -0.1722(5) 0.4291(10) 0.056(4) Uani 1 1 d . . . . .
H33 H 0.3431 -0.1629 0.3821 0.067 Uiso 1 1 calc R U . . .
C31 C 0.3096(7) -0.0632(4) 0.4641(8) 0.034(3) Uani 1 1 d . . . . .
C11 C 0.2695(9) 0.0943(7) 0.7520(10) 0.073(4) Uani 1 1 d . . . . .
H11A H 0.2282 0.0997 0.7871 0.088 Uiso 1 1 calc R U . . .
H11B H 0.3240 0.0921 0.7809 0.088 Uiso 1 1 calc R U . . .
C13A C 0.1548(13) -0.1510(8) 0.1679(13) 0.062(4) Uani 0.7 1 d D U P B 1
H13A H 0.1434 -0.1923 0.1783 0.093 Uiso 0.7 1 calc R U P B 1
H13B H 0.2126 -0.1464 0.1648 0.093 Uiso 0.7 1 calc R U P B 1
C14A C 0.1013(14) -0.1278(9) 0.0809(16) 0.068(4) Uani 0.7 1 d D U P B 1
H14A H 0.1187 -0.1397 0.0266 0.102 Uiso 0.7 1 calc R U P B 1
C15A C 0.0329(14) -0.0932(9) 0.0663(16) 0.075(5) Uani 0.7 1 d D U P B 1
H15A H 0.0107 -0.0792 0.1163 0.112 Uiso 0.7 1 calc R U P B 1
H15B H 0.0084 -0.0837 0.0062 0.112 Uiso 0.7 1 calc R U P B 1
C13B C 0.108(3) -0.132(3) 0.138(2) 0.068(5) Uani 0.3 1 d D U P B 2
H13C H 0.1462 -0.1644 0.1396 0.102 Uiso 0.3 1 calc R U P B 2
H13D H 0.1355 -0.0996 0.1113 0.102 Uiso 0.3 1 calc R U P B 2
C14B C 0.048(3) -0.150(2) 0.049(3) 0.071(5) Uani 0.3 1 d D U P B 2
H14B H 0.0639 -0.1764 0.0063 0.107 Uiso 0.3 1 calc R U P B 2
C15B C -0.032(3) -0.126(2) 0.034(3) 0.068(8) Uani 0.3 1 d D U P B 2
H15C H -0.0473 -0.0995 0.0766 0.102 Uiso 0.3 1 calc R U P B 2
H15D H -0.0690 -0.1361 -0.0189 0.102 Uiso 0.3 1 calc R U P B 2
C24A C 0.1533(13) 0.2316(12) 0.1744(17) 0.036(6) Uani 0.51(6) 1 d D U P C 1
H24A H 0.1651 0.2671 0.1418 0.043 Uiso 0.51(6) 1 calc R U P C 1
H24B H 0.1064 0.2122 0.1377 0.043 Uiso 0.51(6) 1 calc R U P C 1
C24B C 0.161(4) 0.217(3) 0.147(4) 0.038(7) Uiso 0.49(6) 1 d D U P C 2
H24C H 0.1184 0.1911 0.1158 0.046 Uiso 0.49(6) 1 calc R U P C 2
H24D H 0.1711 0.2487 0.1053 0.046 Uiso 0.49(6) 1 calc R U P C 2
O1W O 0.1485(16) 0.3978(12) 0.4481(18) 0.255(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu4 O2 1.924(7) . ?
Cu4 O9 1.930(7) . ?
Cu4 N4 1.963(9) . ?
Cu4 O3 1.972(7) . ?
Cu4 O11 2.334(7) . ?
Cu4 Cu3 3.0105(19) . ?
Cu4 Cu2 3.082(2) . ?
Cu4 Cu1 3.204(2) . ?
Cu1 O2 1.913(7) . ?
Cu1 O4 1.935(8) . ?
Cu1 N1 1.992(12) . ?
Cu1 O1 1.999(8) . ?
Cu1 O6 2.214(9) . ?
Cu1 Cu2 3.021(2) . ?
Cu1 Cu3 3.193(2) . ?
Cu3 O2 1.935(7) . ?
Cu3 O7 1.954(8) . ?
Cu3 N3 1.987(11) . ?
Cu3 O3 2.009(7) . ?
Cu3 O5 2.255(8) . ?
Cu3 Cu2 3.286(2) . ?
Cu2 O2 1.908(7) . ?
Cu2 O10 1.964(7) . ?
Cu2 N2 1.965(9) . ?
Cu2 O1 1.990(8) . ?
Cu2 O8 2.397(7) . ?
O1 C1 1.318(13) . ?
O3 C16 1.333(12) . ?
O4 C52 1.291(13) . ?
O5 C52 1.236(13) . ?
O10 C38 1.293(13) . ?
O11 C38 1.242(13) . ?
O7 C45 1.295(13) . ?
O6 C45 1.238(14) . ?
O8 C31 1.245(13) . ?
O9 C31 1.261(13) . ?
N3 C23 1.274(15) . ?
N3 C24B 1.51(7) . ?
N3 C24A 1.75(3) . ?
N4 C27 1.269(13) . ?
N4 C28 1.495(12) . ?
N2 C8 1.280(14) . ?
N2 C9 1.502(14) . ?
N1 C12 1.267(17) . ?
N1 C13A 1.475(19) . ?
N1 C13B 1.54(3) . ?
C1 C2 1.406(16) . ?
C1 C6 1.409(16) . ?
C2 C3 1.405(17) . ?
C2 C12 1.423(18) . ?
C3 C4 1.383(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(19) . ?
C4 C7 1.532(18) . ?
C5 C6 1.397(17) . ?
C5 H5 0.9300 . ?
C6 C8 1.441(17) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.491(16) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.308(17) . ?
C10 H10 0.9300 . ?
C16 C17 1.413(15) . ?
C16 C21 1.418(14) . ?
C21 C20 1.373(15) . ?
C21 C23 1.447(16) . ?
C20 C19 1.403(16) . ?
C20 H20 0.9300 . ?
C19 C18 1.367(14) . ?
C19 C22 1.521(16) . ?
C18 C17 1.415(15) . ?
C18 H18 0.9300 . ?
C17 C27 1.455(15) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C27 H27 0.9300 . ?
C23 H23 0.9300 . ?
C28 C29 1.501(15) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.285(16) . ?
C29 H29 0.9300 . ?
C30 H30A 0.9300 . ?
C30 H30B 0.9300 . ?
C25 C26 1.25(2) . ?
C25 C24A 1.29(3) . ?
C25 C24B 1.81(5) . ?
C25 H25 0.9300 . ?
C26 H26A 0.9300 . ?
C26 H26B 0.9300 . ?
C46 C51 1.375(17) . ?
C46 C47 1.390(16) . ?
C46 C45 1.521(17) . ?
C51 C50 1.391(18) . ?
C51 H51 0.9300 . ?
C50 C49 1.384(18) . ?
C50 H50 0.9300 . ?
C49 C48 1.380(18) . ?
C49 H49 0.9300 . ?
C48 C47 1.413(18) . ?
C48 H48 0.9300 . ?
C47 H47 0.9300 . ?
C39 C40 1.380(15) . ?
C39 C44 1.386(15) . ?
C39 C38 1.506(14) . ?
C40 C41 1.414(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.391(18) . ?
C41 H41 0.9300 . ?
C42 C43 1.374(16) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C53 C54 1.382(15) . ?
C53 C58 1.398(16) . ?
C53 C52 1.533(16) . ?
C54 C55 1.393(16) . ?
C54 H54 0.9300 . ?
C55 C56 1.377(17) . ?
C55 H55 0.9300 . ?
C56 C57 1.370(17) . ?
C56 H56 0.9300 . ?
C57 C58 1.392(17) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C32 C37 1.370(16) . ?
C32 C33 1.387(16) . ?
C32 C31 1.530(14) . ?
C37 C36 1.378(16) . ?
C37 H37 0.9300 . ?
C36 C35 1.375(19) . ?
C36 H36 0.9300 . ?
C35 C34 1.377(19) . ?
C35 H35 0.9300 . ?
C34 C33 1.406(16) . ?
C34 H34 0.9300 . ?
C33 H33 0.9300 . ?
C11 H11A 0.9300 . ?
C11 H11B 0.9300 . ?
C13A C14A 1.52(3) . ?
C13A H13A 0.9700 . ?
C13A H13B 0.9700 . ?
C14A C15A 1.36(3) . ?
C14A H14A 0.9300 . ?
C15A H15A 0.9300 . ?
C15A H15B 0.9300 . ?
C13B C14B 1.56(4) . ?
C13B H13C 0.9700 . ?
C13B H13D 0.9700 . ?
C14B C15B 1.41(4) . ?
C14B H14B 0.9300 . ?
C15B H15C 0.9300 . ?
C15B H15D 0.9300 . ?
C24A H24A 0.9700 . ?
C24A H24B 0.9700 . ?
C24B H24C 0.9700 . ?
C24B H24D 0.9700 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu4 O9 93.3(3) . . ?
O2 Cu4 N4 169.8(3) . . ?
O9 Cu4 N4 95.0(3) . . ?
O2 Cu4 O3 80.2(3) . . ?
O9 Cu4 O3 164.5(3) . . ?
N4 Cu4 O3 90.3(3) . . ?
O2 Cu4 O11 92.4(3) . . ?
O9 Cu4 O11 110.3(3) . . ?
N4 Cu4 O11 90.3(3) . . ?
O3 Cu4 O11 84.2(3) . . ?
O2 Cu4 Cu3 38.8(2) . . ?
O9 Cu4 Cu3 130.4(2) . . ?
N4 Cu4 Cu3 131.5(2) . . ?
O3 Cu4 Cu3 41.3(2) . . ?
O11 Cu4 Cu3 88.62(17) . . ?
O2 Cu4 Cu2 36.3(2) . . ?
O9 Cu4 Cu2 81.6(2) . . ?
N4 Cu4 Cu2 151.5(2) . . ?
O3 Cu4 Cu2 100.5(2) . . ?
O11 Cu4 Cu2 65.0(2) . . ?
Cu3 Cu4 Cu2 65.26(5) . . ?
O2 Cu4 Cu1 33.3(2) . . ?
O9 Cu4 Cu1 69.6(2) . . ?
N4 Cu4 Cu1 147.2(2) . . ?
O3 Cu4 Cu1 98.4(2) . . ?
O11 Cu4 Cu1 121.9(2) . . ?
Cu3 Cu4 Cu1 61.75(5) . . ?
Cu2 Cu4 Cu1 57.41(4) . . ?
O2 Cu1 O4 94.8(3) . . ?
O2 Cu1 N1 163.4(5) . . ?
O4 Cu1 N1 92.8(4) . . ?
O2 Cu1 O1 78.4(3) . . ?
O4 Cu1 O1 165.4(3) . . ?
N1 Cu1 O1 90.8(4) . . ?
O2 Cu1 O6 96.7(3) . . ?
O4 Cu1 O6 104.7(3) . . ?
N1 Cu1 O6 95.6(5) . . ?
O1 Cu1 O6 89.0(3) . . ?
O2 Cu1 Cu2 37.7(2) . . ?
O4 Cu1 Cu2 131.3(2) . . ?
N1 Cu1 Cu2 130.2(4) . . ?
O1 Cu1 Cu2 40.7(2) . . ?
O6 Cu1 Cu2 93.9(2) . . ?
O2 Cu1 Cu3 34.1(2) . . ?
O4 Cu1 Cu3 80.3(2) . . ?
N1 Cu1 Cu3 162.5(4) . . ?
O1 Cu1 Cu3 100.0(2) . . ?
O6 Cu1 Cu3 71.0(2) . . ?
Cu2 Cu1 Cu3 63.77(5) . . ?
O2 Cu1 Cu4 33.5(2) . . ?
O4 Cu1 Cu4 73.8(2) . . ?
N1 Cu1 Cu4 137.3(4) . . ?
O1 Cu1 Cu4 94.1(2) . . ?
O6 Cu1 Cu4 126.8(2) . . ?
Cu2 Cu1 Cu4 59.26(5) . . ?
Cu3 Cu1 Cu4 56.15(4) . . ?
O2 Cu3 O7 96.4(3) . . ?
O2 Cu3 N3 159.6(4) . . ?
O7 Cu3 N3 91.9(4) . . ?
O2 Cu3 O3 79.0(3) . . ?
O7 Cu3 O3 172.9(3) . . ?
N3 Cu3 O3 90.9(4) . . ?
O2 Cu3 O5 95.8(3) . . ?
O7 Cu3 O5 100.0(3) . . ?
N3 Cu3 O5 101.1(4) . . ?
O3 Cu3 O5 85.9(3) . . ?
O2 Cu3 Cu4 38.6(2) . . ?
O7 Cu3 Cu4 134.8(2) . . ?
N3 Cu3 Cu4 129.2(3) . . ?
O3 Cu3 Cu4 40.4(2) . . ?
O5 Cu3 Cu4 90.5(2) . . ?
O2 Cu3 Cu1 33.7(2) . . ?
O7 Cu3 Cu1 80.7(2) . . ?
N3 Cu3 Cu1 166.6(3) . . ?
O3 Cu3 Cu1 97.9(2) . . ?
O5 Cu3 Cu1 69.6(2) . . ?
Cu4 Cu3 Cu1 62.10(5) . . ?
O2 Cu3 Cu2 31.0(2) . . ?
O7 Cu3 Cu2 80.1(2) . . ?
N3 Cu3 Cu2 134.3(4) . . ?
O3 Cu3 Cu2 93.3(2) . . ?
O5 Cu3 Cu2 124.5(2) . . ?
Cu4 Cu3 Cu2 58.41(4) . . ?
Cu1 Cu3 Cu2 55.56(4) . . ?
O2 Cu2 O10 93.8(3) . . ?
O2 Cu2 N2 169.2(4) . . ?
O10 Cu2 N2 96.2(4) . . ?
O2 Cu2 O1 78.7(3) . . ?
O10 Cu2 O1 161.5(3) . . ?
N2 Cu2 O1 90.5(4) . . ?
O2 Cu2 O8 96.7(3) . . ?
O10 Cu2 O8 112.8(3) . . ?
N2 Cu2 O8 83.2(3) . . ?
O1 Cu2 O8 85.1(3) . . ?
O2 Cu2 Cu1 37.8(2) . . ?
O10 Cu2 Cu1 129.6(2) . . ?
N2 Cu2 Cu1 131.4(3) . . ?
O1 Cu2 Cu1 40.9(2) . . ?
O8 Cu2 Cu1 91.34(18) . . ?
O2 Cu2 Cu4 36.6(2) . . ?
O10 Cu2 Cu4 85.2(2) . . ?
N2 Cu2 Cu4 148.6(3) . . ?
O1 Cu2 Cu4 98.0(2) . . ?
O8 Cu2 Cu4 67.67(19) . . ?
Cu1 Cu2 Cu4 63.32(5) . . ?
O2 Cu2 Cu3 31.5(2) . . ?
O10 Cu2 Cu3 69.2(2) . . ?
N2 Cu2 Cu3 152.4(3) . . ?
O1 Cu2 Cu3 97.2(2) . . ?
O8 Cu2 Cu3 123.77(19) . . ?
Cu1 Cu2 Cu3 60.67(5) . . ?
Cu4 Cu2 Cu3 56.32(4) . . ?
C1 O1 Cu2 129.0(7) . . ?
C1 O1 Cu1 129.3(7) . . ?
Cu2 O1 Cu1 98.4(3) . . ?
Cu2 O2 Cu1 104.5(3) . . ?
Cu2 O2 Cu4 107.1(3) . . ?
Cu1 O2 Cu4 113.2(4) . . ?
Cu2 O2 Cu3 117.5(4) . . ?
Cu1 O2 Cu3 112.2(3) . . ?
Cu4 O2 Cu3 102.6(3) . . ?
C16 O3 Cu4 127.5(6) . . ?
C16 O3 Cu3 128.5(7) . . ?
Cu4 O3 Cu3 98.3(3) . . ?
C52 O4 Cu1 124.8(8) . . ?
C52 O5 Cu3 121.3(7) . . ?
C38 O10 Cu2 116.8(7) . . ?
C38 O11 Cu4 119.2(6) . . ?
C45 O7 Cu3 125.3(8) . . ?
C45 O6 Cu1 124.8(8) . . ?
C31 O8 Cu2 109.4(7) . . ?
C31 O9 Cu4 122.5(7) . . ?
C23 N3 C24B 116(3) . . ?
C23 N3 C24A 111.3(11) . . ?
C23 N3 Cu3 126.3(9) . . ?
C24B N3 Cu3 118(3) . . ?
C24A N3 Cu3 119.0(8) . . ?
C27 N4 C28 117.0(9) . . ?
C27 N4 Cu4 123.5(7) . . ?
C28 N4 Cu4 119.2(7) . . ?
C8 N2 C9 117.2(10) . . ?
C8 N2 Cu2 125.2(8) . . ?
C9 N2 Cu2 117.2(7) . . ?
C12 N1 C13A 114.0(13) . . ?
C12 N1 C13B 115(2) . . ?
C12 N1 Cu1 125.0(9) . . ?
C13A N1 Cu1 119.5(11) . . ?
C13B N1 Cu1 115(2) . . ?
O1 C1 C2 120.9(11) . . ?
O1 C1 C6 120.0(11) . . ?
C2 C1 C6 119.1(11) . . ?
C3 C2 C1 118.5(12) . . ?
C3 C2 C12 116.0(11) . . ?
C1 C2 C12 125.4(11) . . ?
C4 C3 C2 123.7(13) . . ?
C4 C3 H3 118.1 . . ?
C2 C3 H3 118.2 . . ?
C5 C4 C3 115.9(13) . . ?
C5 C4 C7 121.4(13) . . ?
C3 C4 C7 122.7(14) . . ?
C4 C5 C6 123.6(13) . . ?
C4 C5 H5 118.2 . . ?
C6 C5 H5 118.2 . . ?
C5 C6 C1 119.0(12) . . ?
C5 C6 C8 116.0(11) . . ?
C1 C6 C8 125.0(11) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.4 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C12 C2 128.3(12) . . ?
N1 C12 H12 115.9 . . ?
C2 C12 H12 115.9 . . ?
N2 C8 C6 127.3(11) . . ?
N2 C8 H8 116.3 . . ?
C6 C8 H8 116.3 . . ?
C10 C9 N2 112.0(10) . . ?
C10 C9 H9A 109.2 . . ?
N2 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
N2 C9 H9B 109.2 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C9 123.2(14) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
O3 C16 C17 119.9(9) . . ?
O3 C16 C21 121.8(10) . . ?
C17 C16 C21 118.3(10) . . ?
C20 C21 C16 118.9(10) . . ?
C20 C21 C23 116.3(10) . . ?
C16 C21 C23 124.7(10) . . ?
C21 C20 C19 123.8(10) . . ?
C21 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C18 C19 C20 117.2(10) . . ?
C18 C19 C22 120.0(11) . . ?
C20 C19 C22 122.8(10) . . ?
C19 C18 C17 121.7(11) . . ?
C19 C18 H18 119.1 . . ?
C17 C18 H18 119.2 . . ?
C16 C17 C18 120.0(9) . . ?
C16 C17 C27 123.0(10) . . ?
C18 C17 C27 117.1(10) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N4 C27 C17 128.8(11) . . ?
N4 C27 H27 115.6 . . ?
C17 C27 H27 115.6 . . ?
N3 C23 C21 127.2(11) . . ?
N3 C23 H23 116.4 . . ?
C21 C23 H23 116.4 . . ?
N4 C28 C29 111.8(9) . . ?
N4 C28 H28A 109.3 . . ?
C29 C28 H28A 109.2 . . ?
N4 C28 H28B 109.3 . . ?
C29 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C30 C29 C28 127.3(11) . . ?
C30 C29 H29 116.3 . . ?
C28 C29 H29 116.3 . . ?
C29 C30 H30A 120.0 . . ?
C29 C30 H30B 120.0 . . ?
H30A C30 H30B 120.0 . . ?
C26 C25 C24A 127.7(18) . . ?
C26 C25 C24B 134(3) . . ?
C26 C25 H25 114.9 . . ?
C24A C25 H25 117.3 . . ?
C25 C26 H26A 120.0 . . ?
C25 C26 H26B 120.0 . . ?
H26A C26 H26B 120.0 . . ?
C51 C46 C47 118.6(12) . . ?
C51 C46 C45 121.5(11) . . ?
C47 C46 C45 119.7(11) . . ?
C46 C51 C50 121.4(12) . . ?
C46 C51 H51 119.3 . . ?
C50 C51 H51 119.3 . . ?
C49 C50 C51 120.2(13) . . ?
C49 C50 H50 119.9 . . ?
C51 C50 H50 119.9 . . ?
C48 C49 C50 119.5(13) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.3 . . ?
C49 C48 C47 119.9(12) . . ?
C49 C48 H48 120.1 . . ?
C47 C48 H48 120.0 . . ?
C46 C47 C48 120.4(12) . . ?
C46 C47 H47 119.8 . . ?
C48 C47 H47 119.8 . . ?
O6 C45 O7 127.7(12) . . ?
O6 C45 C46 118.8(11) . . ?
O7 C45 C46 113.5(11) . . ?
C40 C39 C44 119.5(10) . . ?
C40 C39 C38 121.1(11) . . ?
C44 C39 C38 119.5(10) . . ?
C39 C40 C41 120.8(12) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 H40 119.6 . . ?
C42 C41 C40 117.7(12) . . ?
C42 C41 H41 121.2 . . ?
C40 C41 H41 121.2 . . ?
C43 C42 C41 121.6(11) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 119.7(12) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C43 C44 C39 120.7(11) . . ?
C43 C44 H44 119.7 . . ?
C39 C44 H44 119.6 . . ?
O11 C38 O10 124.6(10) . . ?
O11 C38 C39 118.5(11) . . ?
O10 C38 C39 116.9(10) . . ?
C54 C53 C58 120.8(11) . . ?
C54 C53 C52 121.5(10) . . ?
C58 C53 C52 117.7(10) . . ?
C53 C54 C55 119.8(11) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 119.8(12) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C57 C56 C55 120.0(13) . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 121.8(13) . . ?
C56 C57 H57 119.1 . . ?
C58 C57 H57 119.1 . . ?
C57 C58 C53 117.7(12) . . ?
C57 C58 H58 121.1 . . ?
C53 C58 H58 121.1 . . ?
O5 C52 O4 127.3(11) . . ?
O5 C52 C53 119.8(10) . . ?
O4 C52 C53 113.0(10) . . ?
C37 C32 C33 119.1(11) . . ?
C37 C32 C31 121.6(10) . . ?
C33 C32 C31 119.2(11) . . ?
C32 C37 C36 121.2(13) . . ?
C32 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C35 C36 C37 119.8(14) . . ?
C35 C36 H36 120.1 . . ?
C37 C36 H36 120.1 . . ?
C36 C35 C34 120.5(12) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.8 . . ?
C35 C34 C33 119.2(13) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C32 C33 C34 120.1(13) . . ?
C32 C33 H33 120.0 . . ?
C34 C33 H33 120.0 . . ?
O8 C31 O9 125.9(10) . . ?
O8 C31 C32 117.5(10) . . ?
O9 C31 C32 116.6(10) . . ?
C10 C11 H11A 120.0 . . ?
C10 C11 H11B 120.0 . . ?
H11A C11 H11B 120.0 . . ?
N1 C13A C14A 102.2(16) . . ?
N1 C13A H13A 111.3 . . ?
C14A C13A H13A 111.3 . . ?
N1 C13A H13B 111.4 . . ?
C14A C13A H13B 111.4 . . ?
H13A C13A H13B 109.2 . . ?
C15A C14A C13A 133(2) . . ?
C15A C14A H14A 113.6 . . ?
C13A C14A H14A 113.4 . . ?
C14A C15A H15A 120.0 . . ?
C14A C15A H15B 120.0 . . ?
H15A C15A H15B 120.0 . . ?
N1 C13B C14B 154(5) . . ?
N1 C13B H13C 98.1 . . ?
C14B C13B H13C 97.8 . . ?
N1 C13B H13D 98.1 . . ?
C14B C13B H13D 97.6 . . ?
H13C C13B H13D 103.7 . . ?
C15B C14B C13B 118(4) . . ?
C15B C14B H14B 120.9 . . ?
C13B C14B H14B 120.8 . . ?
C14B C15B H15C 120.5 . . ?
C14B C15B H15D 119.5 . . ?
H15C C15B H15D 120.0 . . ?
C25 C24A N3 110.8(14) . . ?
C25 C24A H24A 112.4 . . ?
N3 C24A H24A 109.1 . . ?
C25 C24A H24B 109.2 . . ?
N3 C24A H24B 106.8 . . ?
H24A C24A H24B 108.3 . . ?
N3 C24B C25 98(4) . . ?
N3 C24B H24C 109.6 . . ?
C25 C24B H24C 113.4 . . ?
N3 C24B H24D 110.5 . . ?
C25 C24B H24D 114.2 . . ?
H24C C24B H24D 110.4 . . ?

_refine_diff_density_max         1.243
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.128

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Complex4
_database_code_depnum_ccdc_archive 'CCDC 1857610'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2018-11-12 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT410_Complex4            
;
PROBLEM: Short Intra H...H Contact  H25B     ..H26B     .       1.22 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT410_Complex4_2          
;
PROBLEM: Short Intra H...H Contact  H51      ..H52C     .       1.44 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT410_Complex4_3          
;
PROBLEM: Short Intra H...H Contact  H51      ..H52D     .       1.49 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT410_Complex4_4          
;
PROBLEM: Short Intra H...H Contact  H74A     ..H26B     .       1.24 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT411_Complex4            
;
PROBLEM: Short Inter H...H Contact  H84A     ..H84B     .       1.74 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT413_Complex4            
;
PROBLEM: Short Inter XH3 .. XHn     H15A     ..H93C     .       1.73 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT414_Complex4            
;
PROBLEM: Short Intra D-H..H-X       H15D     ..H25A             1.72 Ang.
RESPONSE: Due to disorder.
;
_vrf_PLAT417_Complex4            
;
PROBLEM: Short Inter D-H..H-D       H20      ..H45      .       0.96 Ang.
RESPONSE: Due to disorder.
;


_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40 H53 Cl Cu5 N4 O19, C38 H56 Cu5 N4 O16, 2(Cl O4), 2(C2 H6 O)'
_chemical_formula_sum            'C82 H121 Cl3 Cu10 N8 O45'
_chemical_formula_weight         2680.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.3300(17)
_cell_length_b                   15.8481(19)
_cell_length_c                   24.442(3)
_cell_angle_alpha                79.731(4)
_cell_angle_beta                 80.665(4)
_cell_angle_gamma                83.118(4)
_cell_volume                     5365.8(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    295
_cell_measurement_reflns_used    63654
_cell_measurement_theta_min      0.856
_cell_measurement_theta_max      25.500

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_F_000             2740
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.590
_exptl_absorpt_correction_T_max  0.810
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1995)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      295
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            63654
_diffrn_reflns_av_unetI/netI     0.0805
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.856
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             19615
_reflns_number_gt                12878
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    Diamond
_computing_publication_material  
'SHELXL-2014/6 (Sheldrick, 2014), PLATON (Spek, 2009)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0860P)²+15.9168P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19615
_refine_ls_number_parameters     1335
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.1054
_refine_ls_R_factor_gt           0.0650
_refine_ls_wR_factor_ref         0.1848
_refine_ls_wR_factor_gt          0.1631
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.24544(5) 0.15745(5) 0.35061(4) 0.0313(2) Uani 1 1 d . . . . .
Cu2 Cu 0.33506(5) 0.25158(6) 0.23828(4) 0.0360(2) Uani 1 1 d . . . . .
Cu3 Cu -0.08021(5) 0.35908(6) 0.22517(4) 0.0332(2) Uani 1 1 d . . . . .
Cu4 Cu -0.07430(5) 0.33631(6) 0.35074(4) 0.0324(2) Uani 1 1 d . . . . .
Cu5 Cu 0.10521(5) 0.28077(5) 0.27841(4) 0.0301(2) Uani 1 1 d . . . . .
O1 O 0.3551(3) 0.2249(3) 0.3175(2) 0.0332(11) Uani 1 1 d . . . . .
O2 O 0.2177(3) 0.1984(3) 0.27433(19) 0.0319(11) Uani 1 1 d . . . . .
H2 H 0.2079 0.1505 0.2561 0.038 Uiso 1 1 calc R U . . .
C1 C 0.4114(4) 0.2588(4) 0.3436(3) 0.0327(16) Uani 1 1 d . . . . .
C2 C 0.4778(4) 0.3154(4) 0.3135(3) 0.0375(18) Uani 1 1 d . . . . .
C3 C 0.5367(5) 0.3518(5) 0.3425(4) 0.048(2) Uani 1 1 d . . . . .
H3 H 0.5806 0.3884 0.3220 0.058 Uiso 1 1 calc R U . . .
C4 C 0.5312(5) 0.3346(5) 0.4004(4) 0.049(2) Uani 1 1 d . . . . .
C5 C 0.4693(5) 0.2763(5) 0.4296(4) 0.045(2) Uani 1 1 d . . . . .
H5 H 0.4672 0.2616 0.4684 0.054 Uiso 1 1 calc R U . . .
C6 C 0.4091(5) 0.2383(5) 0.4025(3) 0.0352(17) Uani 1 1 d . . . . .
C7 C 0.5911(6) 0.3783(6) 0.4304(4) 0.066(3) Uani 1 1 d . . . . .
H7A H 0.6470 0.3950 0.4053 0.099 Uiso 1 1 calc R U . . .
H7B H 0.6093 0.3393 0.4625 0.099 Uiso 1 1 calc R U . . .
H7C H 0.5552 0.4286 0.4424 0.099 Uiso 1 1 calc R U . . .
C8 C 0.3469(5) 0.1791(5) 0.4394(3) 0.0374(17) Uani 1 1 d . . . . .
H8 H 0.3567 0.1666 0.4768 0.045 Uiso 1 1 calc R U . . .
N1 N 0.2800(4) 0.1419(4) 0.4265(2) 0.0338(13) Uani 1 1 d . . . . .
C9 C 0.2269(5) 0.0878(5) 0.4732(3) 0.046(2) Uani 1 1 d . . . . .
H9A H 0.2679 0.0644 0.5012 0.056 Uiso 1 1 calc R U . . .
H9B H 0.2069 0.0400 0.4595 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1424(7) 0.1374(7) 0.4994(4) 0.071(3) Uani 1 1 d . . . . .
H10 H 0.0990 0.1673 0.4767 0.085 Uiso 1 1 calc R U . . .
N2 N 0.4450(4) 0.3188(4) 0.2175(3) 0.0451(16) Uani 1 1 d . . . . .
C11 C 0.4927(5) 0.3374(6) 0.2524(4) 0.053(2) Uani 1 1 d . . . . .
H11 H 0.5438 0.3693 0.2370 0.064 Uiso 1 1 calc R U . . .
C12 C 0.4786(6) 0.3531(6) 0.1575(4) 0.060(2) Uani 1 1 d . . . . .
H12A H 0.5475 0.3480 0.1510 0.072 Uiso 1 1 calc R U . . .
H12B H 0.4571 0.3191 0.1334 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4421(8) 0.4450(8) 0.1425(5) 0.084(3) Uani 1 1 d . . . . .
H13 H 0.4529 0.4819 0.1660 0.101 Uiso 1 1 calc R U . . .
C14 C 0.4005(9) 0.4774(9) 0.1041(5) 0.094(4) Uani 1 1 d . . . . .
H14A H 0.3874 0.4439 0.0792 0.112 Uiso 1 1 calc R U . . .
H14B H 0.3812 0.5361 0.0993 0.112 Uiso 1 1 calc R U . . .
C15 C 0.1263(11) 0.1406(9) 0.5538(6) 0.135(7) Uani 1 1 d . . . . .
H15A H 0.1689 0.1112 0.5771 0.162 Uiso 1 1 calc R U . . .
H15B H 0.0724 0.1724 0.5688 0.162 Uiso 1 1 calc R U . . .
O3 O -0.1524(3) 0.3123(3) 0.29673(19) 0.0345(11) Uani 1 1 d . . . . .
O4 O 0.0021(3) 0.3741(3) 0.27822(18) 0.0297(10) Uani 1 1 d . . . . .
H4 H 0.0227 0.4321 0.2736 0.036 Uiso 1 1 calc R U . . .
C16 C -0.2143(5) 0.2528(5) 0.3054(3) 0.0407(19) Uani 1 1 d . . . . .
C17 C -0.2465(5) 0.2131(5) 0.3607(3) 0.0446(19) Uani 1 1 d . . . . .
C18 C -0.3140(5) 0.1507(5) 0.3670(4) 0.052(2) Uani 1 1 d . . . . .
H18A H -0.3359 0.1244 0.4032 0.063 Uiso 1 1 calc R U . . .
C19 C -0.3481(6) 0.1275(6) 0.3235(4) 0.059(2) Uani 1 1 d . . . . .
C20 C -0.3186(6) 0.1698(6) 0.2701(4) 0.061(3) Uani 1 1 d . . . . .
H20A H -0.3434 0.1572 0.2399 0.074 Uiso 1 1 calc R U . . .
C21 C -0.2514(5) 0.2320(5) 0.2600(3) 0.0444(19) Uani 1 1 d . . . . .
C22 C -0.4173(7) 0.0585(7) 0.3332(5) 0.087(4) Uani 1 1 d . . . . .
H22A H -0.4678 0.0780 0.3112 0.130 Uiso 1 1 calc R U . . .
H22B H -0.4432 0.0478 0.3723 0.130 Uiso 1 1 calc R U . . .
H22C H -0.3845 0.0064 0.3222 0.130 Uiso 1 1 calc R U . . .
C23 C -0.2174(5) 0.2298(5) 0.4109(3) 0.0426(19) Uani 1 1 d . . . . .
H23 H -0.2476 0.2013 0.4445 0.051 Uiso 1 1 calc R U . . .
C24 C -0.2276(6) 0.2708(6) 0.2021(4) 0.051(2) Uani 1 1 d . . . . .
H24 H -0.2627 0.2559 0.1770 0.061 Uiso 1 1 calc R U . . .
N4 N -0.1647(4) 0.3229(4) 0.1805(3) 0.0410(15) Uani 1 1 d . . . . .
C25 C -0.1559(7) 0.3531(9) 0.1196(4) 0.081(4) Uani 1 1 d . . . . .
H25A H -0.0971 0.3801 0.1079 0.098 Uiso 1 1 calc R U . A 1
H25B H -0.1505 0.3031 0.1010 0.098 Uiso 1 1 calc R U . A 1
C26A C -0.228(2) 0.4097(14) 0.1007(9) 0.090(8) Uani 0.6 1 d . . P B 1
H26A H -0.2407 0.4621 0.1137 0.108 Uiso 0.6 1 calc R U P B 1
C26B C -0.223(2) 0.351(3) 0.0884(14) 0.098(14) Uani 0.4 1 d . . P B 2
H26B H -0.2241 0.2940 0.0845 0.118 Uiso 0.4 1 calc R U P B 2
C74 C -0.2818(9) 0.3924(11) 0.0634(5) 0.115(5) Uani 1 1 d . . . . .
H74A H -0.2701 0.3404 0.0498 0.138 Uiso 1 1 calc R U . B 1
H74B H -0.3301 0.4328 0.0516 0.138 Uiso 1 1 calc R U . B 1
N3 N -0.1547(4) 0.2790(4) 0.4155(3) 0.0380(15) Uani 1 1 d . . . . .
C27 C -0.1402(5) 0.2847(6) 0.4726(3) 0.054(2) Uani 1 1 d . . . . .
H27A H -0.0739 0.2684 0.4766 0.065 Uiso 1 1 calc R U . . .
H27B H -0.1778 0.2445 0.4992 0.065 Uiso 1 1 calc R U . . .
C75 C -0.1676(6) 0.3737(7) 0.4856(4) 0.058(2) Uani 1 1 d . . . . .
H75 H -0.1339 0.4178 0.4642 0.070 Uiso 1 1 calc R U . . .
C76 C -0.2340(7) 0.3933(9) 0.5240(5) 0.089(4) Uani 1 1 d . . . . .
H76A H -0.2691 0.3507 0.5462 0.106 Uiso 1 1 calc R U . . .
H76B H -0.2473 0.4502 0.5298 0.106 Uiso 1 1 calc R U . . .
O5 O 0.1329(3) 0.0973(3) 0.3765(2) 0.0420(13) Uani 1 1 d . . . . .
C57 C 0.0462(5) 0.1231(5) 0.3726(3) 0.0364(17) Uani 1 1 d . . . . .
O6 O 0.0172(3) 0.1904(3) 0.3439(2) 0.0399(12) Uani 1 1 d . . . . .
C71 C -0.0249(5) 0.0641(6) 0.4075(4) 0.064(3) Uani 1 1 d . . . . .
H71A H -0.0860 0.0802 0.3954 0.096 Uiso 1 1 calc R U . . .
H71B H -0.0294 0.0692 0.4464 0.096 Uiso 1 1 calc R U . . .
H71C H -0.0044 0.0056 0.4027 0.096 Uiso 1 1 calc R U . . .
O7 O 0.2959(3) 0.2749(4) 0.1643(2) 0.0462(13) Uani 1 1 d . . . . .
C63 C 0.2239(5) 0.3277(5) 0.1530(3) 0.0412(19) Uani 1 1 d . . . . .
O8 O 0.1771(3) 0.3727(3) 0.1868(2) 0.0387(12) Uani 1 1 d . . . . .
C73 C 0.1981(6) 0.3339(7) 0.0949(3) 0.062(3) Uani 1 1 d . . . . .
H73A H 0.1413 0.3721 0.0914 0.093 Uiso 1 1 calc R U . . .
H73B H 0.1876 0.2779 0.0888 0.093 Uiso 1 1 calc R U . . .
H73C H 0.2491 0.3559 0.0675 0.093 Uiso 1 1 calc R U . . .
O9 O 0.0451(3) 0.2402(3) 0.22021(19) 0.0333(11) Uani 1 1 d . . . . .
C58 C 0.0592(5) 0.1640(5) 0.2080(3) 0.0441(19) Uani 1 1 d . . . . .
O10 O 0.1188(4) 0.1082(3) 0.2266(2) 0.0521(14) Uani 1 1 d . . . . .
C72 C -0.0004(8) 0.1449(7) 0.1671(5) 0.099(4) Uani 1 1 d . . . . .
H72A H 0.0239 0.1708 0.1297 0.148 Uiso 1 1 calc R U . . .
H72B H -0.0649 0.1680 0.1766 0.148 Uiso 1 1 calc R U . . .
H72C H 0.0017 0.0837 0.1689 0.148 Uiso 1 1 calc R U . . .
O11 O 0.0216(3) 0.3623(3) 0.3933(2) 0.0382(12) Uani 1 1 d . . . . .
O12 O 0.1572(3) 0.3249(3) 0.3370(2) 0.0330(11) Uani 1 1 d . . . . .
C69 C 0.1117(5) 0.3534(5) 0.3792(3) 0.0360(17) Uani 1 1 d . . . . .
C70 C 0.1690(5) 0.3830(6) 0.4186(4) 0.053(2) Uani 1 1 d . . . . .
H70A H 0.1680 0.3421 0.4527 0.079 Uiso 1 1 calc R U . . .
H70B H 0.1415 0.4383 0.4272 0.079 Uiso 1 1 calc R U . . .
H70C H 0.2334 0.3874 0.4007 0.079 Uiso 1 1 calc R U . . .
O13 O 0.3335(3) 0.0324(3) 0.3205(2) 0.0393(12) Uani 1 1 d . . . . .
H131 H 0.3047 -0.0184 0.3251 0.059 Uiso 1 1 calc R U . . .
H132 H 0.3967 0.0345 0.3042 0.059 Uiso 1 1 calc R U . . .
O14 O 0.4091(4) 0.1236(3) 0.2186(2) 0.0549(15) Uani 1 1 d . . . . .
H14C H 0.4077 0.1076 0.1840 0.066 Uiso 1 1 calc R U . . .
H14D H 0.4409 0.0870 0.2452 0.066 Uiso 1 1 calc R U . . .
O15 O 0.0015(3) 0.4254(3) 0.16328(19) 0.0359(11) Uani 1 1 d . . . . .
H15C H 0.0548 0.4472 0.1706 0.043 Uiso 1 1 calc R U . . .
H15D H -0.0134 0.4346 0.1269 0.043 Uiso 1 1 calc R U . . .
Cu6 Cu -0.18325(6) 0.69386(6) 0.29184(4) 0.0384(2) Uani 1 1 d . . . . .
Cu7 Cu -0.11942(6) 0.67122(6) 0.17177(4) 0.0372(2) Uani 1 1 d . . . . .
Cu8 Cu 0.24272(6) 0.76367(6) 0.24863(4) 0.0379(2) Uani 1 1 d . . . . .
Cu9 Cu 0.14581(6) 0.85623(6) 0.14989(4) 0.0389(2) Uani 1 1 d . . . . .
Cu10 Cu 0.02576(5) 0.73888(6) 0.23816(4) 0.0355(2) Uani 1 1 d . . . . .
O17 O -0.2248(3) 0.7258(3) 0.2190(2) 0.0399(12) Uani 1 1 d . . . . .
C45 C -0.3030(5) 0.7748(5) 0.2034(4) 0.043(2) Uani 1 1 d . . . . .
C44 C -0.3182(5) 0.7927(5) 0.1480(4) 0.047(2) Uani 1 1 d . . . . .
C43 C -0.3999(6) 0.8455(5) 0.1339(4) 0.056(2) Uani 1 1 d . . . . .
H43 H -0.4084 0.8586 0.0963 0.068 Uiso 1 1 calc R U . . .
C42 C -0.4677(5) 0.8787(5) 0.1730(5) 0.057(3) Uani 1 1 d . . . . .
C48 C -0.5561(6) 0.9340(6) 0.1569(5) 0.074(3) Uani 1 1 d . . . . .
H48A H -0.6022 0.9371 0.1899 0.111 Uiso 1 1 calc R U . . .
H48B H -0.5821 0.9091 0.1304 0.111 Uiso 1 1 calc R U . . .
H48C H -0.5398 0.9910 0.1403 0.111 Uiso 1 1 calc R U . . .
C47 C -0.4508(5) 0.8606(5) 0.2279(4) 0.054(2) Uani 1 1 d . . . . .
H47 H -0.4948 0.8836 0.2550 0.065 Uiso 1 1 calc R U . . .
C46 C -0.3701(5) 0.8087(5) 0.2453(4) 0.050(2) Uani 1 1 d . . . . .
C49 C -0.3637(5) 0.7930(6) 0.3038(4) 0.060(3) Uani 1 1 d . . . . .
H49 H -0.4136 0.8188 0.3263 0.072 Uiso 1 1 calc R U . . .
N5 N -0.2975(4) 0.7474(4) 0.3305(3) 0.0485(17) Uani 1 1 d . . . . .
C50 C -0.3117(6) 0.7377(7) 0.3909(4) 0.064(3) Uani 1 1 d . . . . .
H50A H -0.3558 0.7847 0.4027 0.077 Uiso 1 1 calc R U . . .
H50B H -0.2517 0.7411 0.4036 0.077 Uiso 1 1 calc R U . . .
C51 C -0.3501(9) 0.6528(10) 0.4185(5) 0.091(4) Uani 1 1 d . . . . .
H51 H -0.4050 0.6402 0.4071 0.109 Uiso 1 1 calc R U . C 1
C52A C -0.3190(15) 0.6042(17) 0.4509(9) 0.073(6) Uani 0.5 1 d . . P D 1
H52A H -0.2640 0.6139 0.4635 0.088 Uiso 0.5 1 calc R U P D 1
H52B H -0.3478 0.5538 0.4653 0.088 Uiso 0.5 1 calc R U P D 1
C52B C -0.421(2) 0.6306(19) 0.4438(10) 0.112(10) Uani 0.5 1 d . . P D 2
H52C H -0.4718 0.6710 0.4514 0.135 Uiso 0.5 1 calc R U P D 2
H52D H -0.4267 0.5723 0.4566 0.135 Uiso 0.5 1 calc R U P D 2
N6 N -0.1760(5) 0.7134(5) 0.1039(3) 0.060(2) Uani 1 1 d . . . . .
C53 C -0.1222(8) 0.6966(9) 0.0488(4) 0.096(4) Uani 1 1 d . . . . .
H53A H -0.1441 0.7389 0.0187 0.116 Uiso 1 1 calc R U . . .
H53B H -0.0550 0.7008 0.0482 0.116 Uiso 1 1 calc R U . . .
C54 C -0.1363(10) 0.6153(10) 0.0415(6) 0.106(4) Uiso 1 1 d . . . . .
H54 H -0.1971 0.5975 0.0517 0.128 Uiso 1 1 calc R U . . .
C55 C -0.2552(6) 0.7637(7) 0.1027(4) 0.065(3) Uani 1 1 d . . . . .
H55 H -0.2727 0.7831 0.0673 0.078 Uiso 1 1 calc R U . . .
C84 C -0.0649(15) 0.5588(14) 0.0198(8) 0.185(8) Uiso 1 1 d . . . . .
H84A H -0.0035 0.5750 0.0093 0.222 Uiso 1 1 calc R U . . .
H84B H -0.0783 0.5045 0.0157 0.222 Uiso 1 1 calc R U . . .
O18 O -0.0703(3) 0.6569(3) 0.24306(19) 0.0340(11) Uani 1 1 d . . . . .
H18 H -0.0461 0.5972 0.2555 0.041 Uiso 1 1 calc R U . . .
O21 O -0.1264(3) 0.6385(3) 0.3580(2) 0.0449(13) Uani 1 1 d . . . . .
C68 C -0.0537(6) 0.6778(7) 0.3628(4) 0.052(2) Uani 1 1 d . . . . .
C77 C 0.0056(7) 0.6343(8) 0.4061(5) 0.094(4) Uani 1 1 d . . . . .
H77A H 0.0689 0.6516 0.3960 0.141 Uiso 1 1 calc R U . . .
H77B H 0.0075 0.5730 0.4085 0.141 Uiso 1 1 calc R U . . .
H77C H -0.0213 0.6502 0.4419 0.141 Uiso 1 1 calc R U . . .
O19 O 0.2630(3) 0.7842(3) 0.1662(2) 0.0369(12) Uani 1 1 d . . . . .
C30 C 0.3348(4) 0.7551(4) 0.1310(3) 0.0358(17) Uani 1 1 d . . . . .
C31 C 0.3359(5) 0.7753(5) 0.0726(3) 0.0406(18) Uani 1 1 d . . . . .
C32 C 0.4132(5) 0.7432(5) 0.0362(4) 0.054(2) Uani 1 1 d . . . . .
H32 H 0.4124 0.7568 -0.0023 0.065 Uiso 1 1 calc R U . . .
C33 C 0.4901(6) 0.6923(6) 0.0555(4) 0.056(2) Uani 1 1 d . . . . .
C34 C 0.4900(5) 0.6758(5) 0.1122(4) 0.051(2) Uani 1 1 d . . . . .
H34 H 0.5420 0.6430 0.1259 0.061 Uiso 1 1 calc R U . . .
C35 C 0.4158(5) 0.7057(5) 0.1509(3) 0.0387(18) Uani 1 1 d . . . . .
C36 C 0.5711(7) 0.6565(8) 0.0150(4) 0.085(3) Uani 1 1 d . . . . .
H36A H 0.6148 0.6184 0.0359 0.128 Uiso 1 1 calc R U . . .
H36B H 0.6035 0.7031 -0.0077 0.128 Uiso 1 1 calc R U . . .
H36C H 0.5460 0.6253 -0.0088 0.128 Uiso 1 1 calc R U . . .
C37 C 0.2632(5) 0.8326(5) 0.0454(4) 0.047(2) Uani 1 1 d . . . . .
H37 H 0.2728 0.8423 0.0063 0.056 Uiso 1 1 calc R U . . .
N8 N 0.1875(4) 0.8710(4) 0.0692(3) 0.0431(16) Uani 1 1 d . . . . .
C81 C 0.1300(6) 0.9287(6) 0.0308(4) 0.055(2) Uani 1 1 d . . . . .
H81A H 0.1057 0.9805 0.0464 0.066 Uiso 1 1 calc R U . . .
H81B H 0.1688 0.9452 -0.0051 0.066 Uiso 1 1 calc R U . . .
C82 C 0.0425(13) 0.8705(12) -0.0306(8) 0.159(7) Uani 1 1 d . . . . .
H82A H 0.0860 0.8892 -0.0617 0.190 Uiso 1 1 calc R U . . .
H82B H -0.0082 0.8419 -0.0348 0.190 Uiso 1 1 calc R U . . .
C41 C 0.0536(10) 0.8855(11) 0.0230(7) 0.124(6) Uani 1 1 d . . . . .
H41 H 0.0097 0.8665 0.0539 0.149 Uiso 1 1 calc R U . . .
O20 O 0.1189(3) 0.8204(3) 0.2309(2) 0.0387(12) Uani 1 1 d . . . . .
H20 H 0.0961 0.8686 0.2512 0.046 Uiso 1 1 calc R U . . .
N7 N 0.3725(4) 0.7074(4) 0.2523(3) 0.0390(15) Uani 1 1 d . . . . .
C38 C 0.4295(5) 0.6894(5) 0.2091(3) 0.0407(19) Uani 1 1 d . . . . .
H38 H 0.4884 0.6618 0.2163 0.049 Uiso 1 1 calc R U . . .
C39 C 0.4093(6) 0.6883(6) 0.3071(4) 0.055(2) Uani 1 1 d . . . . .
H39A H 0.4779 0.6774 0.3006 0.066 Uiso 1 1 calc R U . . .
H39B H 0.3935 0.7379 0.3262 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3690(6) 0.6137(6) 0.3426(4) 0.057(2) Uani 1 1 d . . . . .
H40 H 0.3033 0.6151 0.3518 0.069 Uiso 1 1 calc R U . . .
C79 C 0.4209(8) 0.5449(7) 0.3622(4) 0.079(3) Uani 1 1 d . . . . .
H79A H 0.4867 0.5420 0.3535 0.094 Uiso 1 1 calc R U . . .
H79B H 0.3920 0.4987 0.3847 0.094 Uiso 1 1 calc R U . . .
O23 O 0.0586(3) 0.5306(3) 0.2702(2) 0.0405(12) Uani 1 1 d . . . . .
O24 O 0.1331(3) 0.6503(3) 0.2532(2) 0.0361(11) Uani 1 1 d . . . . .
C60 C 0.1326(4) 0.5688(4) 0.2620(3) 0.0315(16) Uani 1 1 d . . . . .
C61 C 0.2271(5) 0.5180(5) 0.2608(3) 0.0426(19) Uani 1 1 d . . . . .
H61A H 0.2387 0.4959 0.2985 0.064 Uiso 1 1 calc R U . . .
H61B H 0.2756 0.5545 0.2423 0.064 Uiso 1 1 calc R U . . .
H61C H 0.2280 0.4711 0.2407 0.064 Uiso 1 1 calc R U . . .
O25 O -0.0094(3) 0.6029(3) 0.1386(2) 0.0370(11) Uani 1 1 d . . . . .
O26 O 0.0633(3) 0.7195(3) 0.1380(2) 0.0431(13) Uani 1 1 d . . . . .
C62 C 0.0662(5) 0.6446(5) 0.1292(3) 0.0399(18) Uani 1 1 d . . . . .
C78 C 0.1575(5) 0.5975(6) 0.1066(4) 0.056(2) Uani 1 1 d . . . . .
H78A H 0.1505 0.5797 0.0721 0.084 Uiso 1 1 calc R U . . .
H78B H 0.1728 0.5477 0.1335 0.084 Uiso 1 1 calc R U . . .
H78C H 0.2075 0.6348 0.0999 0.084 Uiso 1 1 calc R U . . .
O27 O 0.2070(4) 0.7696(4) 0.3270(2) 0.0506(14) Uani 1 1 d . . . . .
O28 O 0.2609(4) 0.9005(4) 0.2913(3) 0.0642(17) Uani 1 1 d . . . . .
C59 C 0.2203(6) 0.8475(6) 0.3326(4) 0.052(2) Uani 1 1 d . . . . .
C67 C 0.1835(5) 0.8752(5) 0.3892(3) 0.0464(19) Uani 1 1 d . . . . .
H67A H 0.1235 0.8527 0.4038 0.070 Uiso 1 1 calc R U . . .
H67B H 0.1754 0.9370 0.3846 0.070 Uiso 1 1 calc R U . . .
H67C H 0.2282 0.8535 0.4148 0.070 Uiso 1 1 calc R U . . .
O29 O 0.0180(3) 0.9141(3) 0.1450(2) 0.0464(13) Uani 1 1 d . . . . .
O30 O -0.0700(3) 0.8316(3) 0.2129(2) 0.0486(14) Uani 1 1 d . . . . .
C64 C -0.0590(5) 0.8948(5) 0.1743(4) 0.046(2) Uani 1 1 d . . . . .
C66 C -0.1467(5) 0.9514(6) 0.1594(5) 0.069(3) Uani 1 1 d . . . . .
H66A H -0.1985 0.9404 0.1892 0.103 Uiso 1 1 calc R U . . .
H66B H -0.1626 0.9389 0.1252 0.103 Uiso 1 1 calc R U . . .
H66C H -0.1346 1.0108 0.1544 0.103 Uiso 1 1 calc R U . . .
Cl1 Cl -0.28743(11) 0.52814(12) 0.22879(8) 0.0412(4) Uani 1 1 d . . . . .
O32 O -0.1866(3) 0.5246(3) 0.2074(2) 0.0451(13) Uani 1 1 d . . . . .
O33 O -0.3010(4) 0.5547(5) 0.2834(2) 0.0686(18) Uani 1 1 d . . . . .
O34 O -0.3387(4) 0.5878(4) 0.1924(3) 0.0630(17) Uani 1 1 d . . . . .
O35 O -0.3179(4) 0.4452(4) 0.2343(3) 0.075(2) Uani 1 1 d . . . . .
Cl2 Cl 0.63848(17) 0.11060(17) 0.11866(11) 0.0665(6) Uani 1 1 d . . . . .
O36 O 0.7212(7) 0.1520(7) 0.1117(4) 0.148(4) Uani 1 1 d . . . . .
O37 O 0.5629(9) 0.1661(9) 0.1021(5) 0.198(7) Uani 1 1 d . . . . .
O38 O 0.6121(5) 0.0730(5) 0.1747(3) 0.081(2) Uani 1 1 d . . . . .
O39 O 0.6581(6) 0.0483(6) 0.0844(3) 0.108(3) Uani 1 1 d . . . . .
Cl3 Cl 0.43344(13) 0.87714(15) 0.43826(9) 0.0556(6) Uani 1 1 d . . . . .
O40 O 0.5248(5) 0.8763(5) 0.4540(3) 0.0751(19) Uani 1 1 d . . . . .
O41 O 0.3951(8) 0.9662(7) 0.4312(5) 0.166(5) Uani 1 1 d . . . . .
O42 O 0.3780(7) 0.8347(11) 0.4777(5) 0.223(8) Uani 1 1 d . . . . .
O43 O 0.4379(5) 0.8604(8) 0.3856(4) 0.129(4) Uani 1 1 d . . . . .
O16 O -0.1571(3) 0.4692(3) 0.3525(2) 0.0459(13) Uani 1 1 d . . . . .
H16A H -0.2096 0.4762 0.3797 0.055 Uiso 1 1 calc R U . . .
H16B H -0.1382 0.5161 0.3259 0.055 Uiso 1 1 calc R U . . .
O22 O -0.0383(5) 0.7490(5) 0.3335(3) 0.0667(17) Uani 1 1 d . . . . .
O31 O 0.2066(4) 0.9791(4) 0.1667(4) 0.090(3) Uani 1 1 d . . . . .
H31A H 0.2387 1.0149 0.1371 0.108 Uiso 1 1 calc R U . . .
H31B H 0.1986 0.9919 0.2030 0.108 Uiso 1 1 calc R U . . .
O45 O 0.0411(5) 0.9509(5) 0.2870(3) 0.086(2) Uani 1 1 d D . . . .
H45 H 0.0555 0.9111 0.2691 0.128 Uiso 1 1 calc R U . . .
C92 C -0.0616(13) 0.9762(19) 0.2902(13) 0.313(17) Uiso 1 1 d D . . . .
H92A H -0.0723 0.9956 0.2516 0.376 Uiso 1 1 calc R U . . .
H92B H -0.0727 1.0271 0.3081 0.376 Uiso 1 1 calc R U . . .
C93 C -0.1460(13) 0.9197(12) 0.3181(8) 0.167(7) Uiso 1 1 d D . . . .
H93A H -0.1558 0.8827 0.2928 0.251 Uiso 1 1 calc R U . . .
H93B H -0.2030 0.9568 0.3258 0.251 Uiso 1 1 calc R U . . .
H93C H -0.1305 0.8854 0.3525 0.251 Uiso 1 1 calc R U . . .
O44 O 0.3054(10) 1.1222(8) 0.1053(5) 0.176(5) Uani 1 1 d D . . . .
H44 H 0.3337 1.1648 0.1039 0.264 Uiso 1 1 calc R U . . .
C90 C 0.3008(13) 1.1082(13) 0.0479(7) 0.160(7) Uiso 1 1 d D . . . .
H90A H 0.2625 1.1552 0.0286 0.192 Uiso 1 1 calc R U . . .
H90B H 0.2733 1.0548 0.0487 0.192 Uiso 1 1 calc R U . . .
C91 C 0.4077(19) 1.104(3) 0.0171(15) 0.349(19) Uiso 1 1 d D . . . .
H91A H 0.4188 1.0472 -0.0014 0.523 Uiso 1 1 d . U . . .
H91B H 0.4540 1.0919 0.0428 0.523 Uiso 1 1 d . U . . .
H91C H 0.4222 1.1474 -0.0119 0.523 Uiso 1 1 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
Cu1 O5 1.932(4) . ?
Cu1 O2 1.950(5) . ?
Cu1 N1 1.962(6) . ?
Cu1 O1 1.987(4) . ?
Cu1 O13 2.383(5) . ?
Cu1 Cu2 3.0442(12) . ?
Cu2 O7 1.940(5) . ?
Cu2 N2 1.956(6) . ?
Cu2 O1 1.967(5) . ?
Cu2 O2 1.977(4) . ?
Cu2 O14 2.267(5) . ?
Cu3 O4 1.950(4) . ?
Cu3 N4 1.951(6) . ?
Cu3 O3 1.952(4) . ?
Cu3 O15 1.979(5) . ?
Cu3 Cu4 3.0396(13) . ?
Cu4 N3 1.950(6) . ?
Cu4 O4 1.962(4) . ?
Cu4 O11 1.974(5) . ?
Cu4 O3 1.975(5) . ?
Cu4 O16 2.294(5) . ?
Cu4 Cu5 3.0090(11) . ?
Cu5 O2 1.950(4) . ?
Cu5 O4 1.962(4) . ?
Cu5 O12 1.981(5) . ?
Cu5 O9 2.009(5) . ?
Cu5 O6 2.272(5) . ?
O1 C1 1.319(8) . ?
O2 H2 0.9800 . ?
C1 C2 1.412(9) . ?
C1 C6 1.413(10) . ?
C2 C3 1.416(10) . ?
C2 C11 1.459(11) . ?
C3 C4 1.384(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.380(10) . ?
C4 C7 1.510(11) . ?
C5 C6 1.416(10) . ?
C5 H5 0.9300 . ?
C6 C8 1.458(10) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 N1 1.291(9) . ?
C8 H8 0.9300 . ?
N1 C9 1.464(9) . ?
C9 C10 1.481(12) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C15 1.322(15) . ?
C10 H10 0.9300 . ?
N2 C11 1.268(10) . ?
N2 C12 1.493(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.490(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.199(14) . ?
C13 H13 0.9300 . ?
C14 H14A 0.9300 . ?
C14 H14B 0.9300 . ?
C15 H15A 0.9300 . ?
C15 H15B 0.9300 . ?
O3 C16 1.339(8) . ?
O4 H4 0.9800 . ?
C16 C21 1.410(11) . ?
C16 C17 1.413(11) . ?
C17 C23 1.435(11) . ?
C17 C18 1.436(10) . ?
C18 C19 1.363(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.382(13) . ?
C19 C22 1.524(11) . ?
C20 C21 1.423(10) . ?
C20 H20A 0.9300 . ?
C21 C24 1.442(11) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 N3 1.288(9) . ?
C23 H23 0.9300 . ?
C24 N4 1.281(9) . ?
C24 H24 0.9300 . ?
N4 C25 1.471(10) . ?
C25 C26B 1.32(3) . ?
C25 C26A 1.37(2) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26A C74 1.37(3) . ?
C26A H26A 0.9300 . ?
C26B C74 1.19(3) . ?
C26B H26B 0.9300 . ?
C74 H74A 0.9300 . ?
C74 H74B 0.9300 . ?
N3 C27 1.464(10) . ?
C27 C75 1.494(13) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C75 C76 1.276(12) . ?
C75 H75 0.9300 . ?
C76 H76A 0.9300 . ?
C76 H76B 0.9300 . ?
O5 C57 1.273(8) . ?
C57 O6 1.235(8) . ?
C57 C71 1.518(10) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
O7 C63 1.281(8) . ?
C63 O8 1.248(9) . ?
C63 C73 1.509(11) . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
O9 C58 1.280(9) . ?
C58 O10 1.233(9) . ?
C58 C72 1.506(11) . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
O11 C69 1.278(8) . ?
O12 C69 1.253(8) . ?
C69 C70 1.527(10) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
O13 H131 0.9300 . ?
O13 H132 0.9300 . ?
O14 H14C 0.9300 . ?
O14 H14D 0.9300 . ?
O15 H15C 0.9300 . ?
O15 H15D 0.9300 . ?
Cu6 O17 1.932(5) . ?
Cu6 N5 1.935(6) . ?
Cu6 O18 1.945(4) . ?
Cu6 O21 1.950(5) . ?
Cu6 Cu7 3.0007(13) . ?
Cu7 N6 1.941(7) . ?
Cu7 O18 1.950(5) . ?
Cu7 O25 1.950(5) . ?
Cu7 O17 1.958(5) . ?
Cu8 O27 1.917(6) . ?
Cu8 O19 1.963(5) . ?
Cu8 O20 1.968(4) . ?
Cu8 N7 1.972(6) . ?
Cu8 Cu9 3.0401(13) . ?
Cu9 N8 1.946(6) . ?
Cu9 O20 1.947(5) . ?
Cu9 O29 1.960(5) . ?
Cu9 O19 1.969(4) . ?
Cu9 O31 2.351(6) . ?
Cu9 Cu10 3.0340(12) . ?
Cu10 O20 1.933(5) . ?
Cu10 O30 1.973(5) . ?
Cu10 O18 1.980(4) . ?
Cu10 O24 1.989(5) . ?
Cu10 O22 2.388(6) . ?
O17 C45 1.352(8) . ?
C45 C44 1.382(11) . ?
C45 C46 1.418(11) . ?
C44 C43 1.409(10) . ?
C44 C55 1.416(12) . ?
C43 C42 1.374(13) . ?
C43 H43 0.9300 . ?
C42 C47 1.375(13) . ?
C42 C48 1.516(11) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C47 C46 1.415(11) . ?
C47 H47 0.9300 . ?
C46 C49 1.423(13) . ?
C49 N5 1.310(11) . ?
C49 H49 0.9300 . ?
N5 C50 1.442(11) . ?
C50 C51 1.517(16) . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C51 C52A 1.11(2) . ?
C51 C52B 1.16(2) . ?
C51 H51 0.9300 . ?
C52A H52A 0.9300 . ?
C52A H52B 0.9300 . ?
C52B H52C 0.9300 . ?
C52B H52D 0.9300 . ?
N6 C55 1.308(11) . ?
N6 C53 1.489(12) . ?
C53 C54 1.374(17) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 C84 1.38(2) . ?
C54 H54 0.9300 . ?
C55 H55 0.9300 . ?
C84 H84A 0.9300 . ?
C84 H84B 0.9300 . ?
O18 H18 0.9800 . ?
O21 C68 1.306(10) . ?
C68 O22 1.248(11) . ?
C68 C77 1.487(13) . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
O19 C30 1.323(8) . ?
C30 C31 1.404(10) . ?
C30 C35 1.423(10) . ?
C31 C32 1.409(10) . ?
C31 C37 1.462(10) . ?
C32 C33 1.380(11) . ?
C32 H32 0.9300 . ?
C33 C34 1.364(12) . ?
C33 C36 1.522(12) . ?
C34 C35 1.401(10) . ?
C34 H34 0.9300 . ?
C35 C38 1.442(11) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 N8 1.284(9) . ?
C37 H37 0.9300 . ?
N8 C81 1.471(10) . ?
C81 C41 1.413(18) . ?
C81 H81A 0.9700 . ?
C81 H81B 0.9700 . ?
C82 C41 1.41(2) . ?
C82 H82A 0.9300 . ?
C82 H82B 0.9300 . ?
C41 H41 0.9300 . ?
O20 H20 0.9800 . ?
N7 C38 1.278(9) . ?
N7 C39 1.488(10) . ?
C38 H38 0.9300 . ?
C39 C40 1.456(12) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C79 1.306(12) . ?
C40 H40 0.9300 . ?
C79 H79A 0.9300 . ?
C79 H79B 0.9300 . ?
O23 C60 1.254(7) . ?
O24 C60 1.271(8) . ?
C60 C61 1.488(9) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
O25 C62 1.303(8) . ?
O26 C62 1.238(9) . ?
C62 C78 1.500(10) . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
O27 C59 1.306(10) . ?
O28 C59 1.299(10) . ?
C59 C67 1.519(12) . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
O29 C64 1.254(8) . ?
O30 C64 1.253(9) . ?
C64 C66 1.509(10) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
Cl1 O34 1.403(6) . ?
Cl1 O35 1.411(6) . ?
Cl1 O33 1.446(6) . ?
Cl1 O32 1.454(5) . ?
Cl2 O37 1.377(11) . ?
Cl2 O39 1.382(8) . ?
Cl2 O36 1.394(8) . ?
Cl2 O38 1.403(7) . ?
Cl3 O42 1.288(8) . ?
Cl3 O43 1.350(8) . ?
Cl3 O40 1.421(6) . ?
Cl3 O41 1.443(10) . ?
O16 H16A 0.9300 . ?
O16 H16B 0.9300 . ?
O31 H31A 0.9300 . ?
O31 H31B 0.9300 . ?
O45 C92 1.471(17) . ?
O45 H45 0.8200 . ?
C92 C93 1.583(17) . ?
C92 H92A 0.9700 . ?
C92 H92B 0.9700 . ?
C93 H93A 0.9600 . ?
C93 H93B 0.9600 . ?
C93 H93C 0.9600 . ?
O44 C90 1.472(14) . ?
O44 H44 0.8200 . ?
C90 C91 1.593(18) . ?
C90 H90A 0.9700 . ?
C90 H90B 0.9700 . ?
C91 H91A 1.06(4) . ?
C91 H91B 0.97(4) . ?
C91 H91C 0.92(4) . ?

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
O5 Cu1 O2 96.08(19) . . ?
O5 Cu1 N1 92.7(2) . . ?
O2 Cu1 N1 167.6(2) . . ?
O5 Cu1 O1 174.3(2) . . ?
O2 Cu1 O1 78.43(18) . . ?
N1 Cu1 O1 92.5(2) . . ?
O5 Cu1 O13 91.85(19) . . ?
O2 Cu1 O13 89.83(18) . . ?
N1 Cu1 O13 98.7(2) . . ?
O1 Cu1 O13 89.49(17) . . ?
O5 Cu1 Cu2 135.28(16) . . ?
O2 Cu1 Cu2 39.51(12) . . ?
N1 Cu1 Cu2 131.95(16) . . ?
O1 Cu1 Cu2 39.41(14) . . ?
O13 Cu1 Cu2 84.75(12) . . ?
O7 Cu2 N2 95.5(2) . . ?
O7 Cu2 O1 171.54(18) . . ?
N2 Cu2 O1 92.2(2) . . ?
O7 Cu2 O2 93.53(19) . . ?
N2 Cu2 O2 166.6(3) . . ?
O1 Cu2 O2 78.27(18) . . ?
O7 Cu2 O14 89.2(2) . . ?
N2 Cu2 O14 97.9(2) . . ?
O1 Cu2 O14 93.1(2) . . ?
O2 Cu2 O14 92.07(19) . . ?
O7 Cu2 Cu1 132.16(15) . . ?
N2 Cu2 Cu1 132.1(2) . . ?
O1 Cu2 Cu1 39.90(12) . . ?
O2 Cu2 Cu1 38.86(13) . . ?
O14 Cu2 Cu1 88.55(14) . . ?
O4 Cu3 N4 169.3(2) . . ?
O4 Cu3 O3 78.53(18) . . ?
N4 Cu3 O3 93.7(2) . . ?
O4 Cu3 O15 90.20(18) . . ?
N4 Cu3 O15 98.4(2) . . ?
O3 Cu3 O15 166.4(2) . . ?
O4 Cu3 Cu4 39.15(12) . . ?
N4 Cu3 Cu4 133.22(18) . . ?
O3 Cu3 Cu4 39.55(13) . . ?
O15 Cu3 Cu4 128.31(14) . . ?
N3 Cu4 O4 168.1(2) . . ?
N3 Cu4 O11 96.1(2) . . ?
O4 Cu4 O11 92.53(18) . . ?
N3 Cu4 O3 93.2(2) . . ?
O4 Cu4 O3 77.72(18) . . ?
O11 Cu4 O3 169.94(19) . . ?
N3 Cu4 O16 94.7(2) . . ?
O4 Cu4 O16 92.96(19) . . ?
O11 Cu4 O16 92.88(19) . . ?
O3 Cu4 O16 90.12(19) . . ?
N3 Cu4 Cu5 134.22(18) . . ?
O4 Cu4 Cu5 39.93(13) . . ?
O11 Cu4 Cu5 79.71(14) . . ?
O3 Cu4 Cu5 91.07(13) . . ?
O16 Cu4 Cu5 130.89(13) . . ?
N3 Cu4 Cu3 132.12(18) . . ?
O4 Cu4 Cu3 38.87(12) . . ?
O11 Cu4 Cu3 131.37(14) . . ?
O3 Cu4 Cu3 39.02(13) . . ?
O16 Cu4 Cu3 89.19(14) . . ?
Cu5 Cu4 Cu3 63.21(3) . . ?
O2 Cu5 O4 173.21(18) . . ?
O2 Cu5 O12 87.31(19) . . ?
O4 Cu5 O12 90.46(18) . . ?
O2 Cu5 O9 96.06(19) . . ?
O4 Cu5 O9 86.26(18) . . ?
O12 Cu5 O9 176.56(18) . . ?
O2 Cu5 O6 94.03(17) . . ?
O4 Cu5 O6 92.46(17) . . ?
O12 Cu5 O6 91.91(19) . . ?
O9 Cu5 O6 87.19(19) . . ?
O2 Cu5 Cu4 145.28(13) . . ?
O4 Cu5 Cu4 39.92(13) . . ?
O12 Cu5 Cu4 78.83(13) . . ?
O9 Cu5 Cu4 97.95(13) . . ?
O6 Cu5 Cu4 55.31(12) . . ?
C1 O1 Cu2 129.2(4) . . ?
C1 O1 Cu1 128.4(4) . . ?
Cu2 O1 Cu1 100.7(2) . . ?
Cu5 O2 Cu1 108.0(2) . . ?
Cu5 O2 Cu2 113.4(2) . . ?
Cu1 O2 Cu2 101.6(2) . . ?
Cu5 O2 H2 111.1 . . ?
Cu1 O2 H2 111.1 . . ?
Cu2 O2 H2 111.1 . . ?
O1 C1 C2 121.1(7) . . ?
O1 C1 C6 121.4(6) . . ?
C2 C1 C6 117.5(6) . . ?
C1 C2 C3 120.1(7) . . ?
C1 C2 C11 123.5(7) . . ?
C3 C2 C11 116.4(7) . . ?
C4 C3 C2 122.2(7) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 117.8(7) . . ?
C5 C4 C7 121.4(8) . . ?
C3 C4 C7 120.9(7) . . ?
C4 C5 C6 122.0(8) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C1 C6 C5 120.3(7) . . ?
C1 C6 C8 124.4(6) . . ?
C5 C6 C8 115.2(7) . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 C6 127.9(7) . . ?
N1 C8 H8 116.0 . . ?
C6 C8 H8 116.0 . . ?
C8 N1 C9 115.6(6) . . ?
C8 N1 Cu1 124.0(5) . . ?
C9 N1 Cu1 120.4(5) . . ?
N1 C9 C10 111.4(7) . . ?
N1 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 108.0 . . ?
C15 C10 C9 122.4(13) . . ?
C15 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C11 N2 C12 114.7(7) . . ?
C11 N2 Cu2 124.3(5) . . ?
C12 N2 Cu2 121.0(5) . . ?
N2 C11 C2 128.5(7) . . ?
N2 C11 H11 115.8 . . ?
C2 C11 H11 115.8 . . ?
C13 C12 N2 111.2(8) . . ?
C13 C12 H12A 109.4 . . ?
N2 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
N2 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C14 C13 C12 128.2(13) . . ?
C14 C13 H13 115.9 . . ?
C12 C13 H13 115.9 . . ?
C13 C14 H14A 120.0 . . ?
C13 C14 H14B 120.0 . . ?
H14A C14 H14B 120.0 . . ?
C10 C15 H15A 120.0 . . ?
C10 C15 H15B 120.0 . . ?
H15A C15 H15B 120.0 . . ?
C16 O3 Cu3 127.0(5) . . ?
C16 O3 Cu4 127.2(5) . . ?
Cu3 O3 Cu4 101.43(19) . . ?
Cu3 O4 Cu4 101.99(18) . . ?
Cu3 O4 Cu5 108.3(2) . . ?
Cu4 O4 Cu5 100.2(2) . . ?
Cu3 O4 H4 114.9 . . ?
Cu4 O4 H4 114.9 . . ?
Cu5 O4 H4 114.9 . . ?
O3 C16 C21 120.5(7) . . ?
O3 C16 C17 120.0(7) . . ?
C21 C16 C17 119.4(6) . . ?
C16 C17 C23 125.6(7) . . ?
C16 C17 C18 117.1(7) . . ?
C23 C17 C18 117.3(7) . . ?
C19 C18 C17 124.3(8) . . ?
C19 C18 H18A 117.8 . . ?
C17 C18 H18A 117.8 . . ?
C18 C19 C20 117.4(7) . . ?
C18 C19 C22 121.5(9) . . ?
C20 C19 C22 121.1(9) . . ?
C19 C20 C21 121.9(8) . . ?
C19 C20 H20A 119.1 . . ?
C21 C20 H20A 119.1 . . ?
C16 C21 C20 119.8(8) . . ?
C16 C21 C24 124.7(7) . . ?
C20 C21 C24 115.6(7) . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 C17 128.4(7) . . ?
N3 C23 H23 115.8 . . ?
C17 C23 H23 115.8 . . ?
N4 C24 C21 128.9(7) . . ?
N4 C24 H24 115.6 . . ?
C21 C24 H24 115.6 . . ?
C24 N4 C25 117.4(7) . . ?
C24 N4 Cu3 122.2(5) . . ?
C25 N4 Cu3 120.4(5) . . ?
C26B C25 N4 124.5(14) . . ?
C26A C25 N4 116.7(13) . . ?
C26A C25 H25A 108.1 . . ?
N4 C25 H25A 108.1 . . ?
C26A C25 H25B 108.1 . . ?
N4 C25 H25B 108.1 . . ?
H25A C25 H25B 107.3 . . ?
C25 C26A C74 123(2) . . ?
C25 C26A H26A 118.6 . . ?
C74 C26A H26A 118.6 . . ?
C74 C26B C25 146(4) . . ?
C74 C26B H26B 107.2 . . ?
C25 C26B H26B 107.2 . . ?
C26A C74 H74A 120.0 . . ?
C26A C74 H74B 120.0 . . ?
H74A C74 H74B 120.0 . . ?
C23 N3 C27 116.6(6) . . ?
C23 N3 Cu4 122.8(5) . . ?
C27 N3 Cu4 120.4(5) . . ?
N3 C27 C75 111.4(7) . . ?
N3 C27 H27A 109.4 . . ?
C75 C27 H27A 109.4 . . ?
N3 C27 H27B 109.4 . . ?
C75 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C76 C75 C27 124.6(10) . . ?
C76 C75 H75 117.7 . . ?
C27 C75 H75 117.7 . . ?
C75 C76 H76A 120.0 . . ?
C75 C76 H76B 120.0 . . ?
H76A C76 H76B 120.0 . . ?
C57 O5 Cu1 129.8(5) . . ?
O6 C57 O5 125.8(6) . . ?
O6 C57 C71 119.3(6) . . ?
O5 C57 C71 114.9(6) . . ?
C57 O6 Cu5 127.2(4) . . ?
C57 C71 H71A 109.5 . . ?
C57 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C57 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C63 O7 Cu2 122.2(5) . . ?
O8 C63 O7 123.7(7) . . ?
O8 C63 C73 120.5(7) . . ?
O7 C63 C73 115.9(7) . . ?
C63 C73 H73A 109.5 . . ?
C63 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C63 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C58 O9 Cu5 124.9(5) . . ?
O10 C58 O9 124.1(7) . . ?
O10 C58 C72 119.8(8) . . ?
O9 C58 C72 116.1(7) . . ?
C58 C72 H72A 109.5 . . ?
C58 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C58 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C69 O11 Cu4 126.1(5) . . ?
C69 O12 Cu5 127.4(4) . . ?
O12 C69 O11 127.9(7) . . ?
O12 C69 C70 117.2(6) . . ?
O11 C69 C70 114.9(7) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
Cu1 O13 H131 120.0 . . ?
Cu1 O13 H132 120.0 . . ?
H131 O13 H132 120.0 . . ?
Cu2 O14 H14C 120.0 . . ?
Cu2 O14 H14D 120.0 . . ?
H14C O14 H14D 120.0 . . ?
Cu3 O15 H15C 120.0 . . ?
Cu3 O15 H15D 120.0 . . ?
H15C O15 H15D 120.0 . . ?
O17 Cu6 N5 93.7(3) . . ?
O17 Cu6 O18 78.79(19) . . ?
N5 Cu6 O18 170.3(3) . . ?
O17 Cu6 O21 166.7(2) . . ?
N5 Cu6 O21 97.7(3) . . ?
O18 Cu6 O21 90.6(2) . . ?
O17 Cu6 Cu7 39.84(14) . . ?
N5 Cu6 Cu7 133.5(2) . . ?
O18 Cu6 Cu7 39.66(14) . . ?
O21 Cu6 Cu7 128.13(15) . . ?
N6 Cu7 O18 166.4(3) . . ?
N6 Cu7 O25 97.9(3) . . ?
O18 Cu7 O25 92.11(19) . . ?
N6 Cu7 O17 92.7(3) . . ?
O18 Cu7 O17 78.0(2) . . ?
O25 Cu7 O17 168.7(2) . . ?
N6 Cu7 Cu6 131.9(2) . . ?
O18 Cu7 Cu6 39.53(13) . . ?
O25 Cu7 Cu6 130.10(14) . . ?
O17 Cu7 Cu6 39.21(15) . . ?
O27 Cu8 O19 166.7(2) . . ?
O27 Cu8 O20 92.0(2) . . ?
O19 Cu8 O20 77.65(19) . . ?
O27 Cu8 N7 97.9(2) . . ?
O19 Cu8 N7 92.5(2) . . ?
O20 Cu8 N7 170.1(2) . . ?
O27 Cu8 Cu9 128.81(16) . . ?
O19 Cu8 Cu9 39.42(13) . . ?
O20 Cu8 Cu9 38.82(14) . . ?
N7 Cu8 Cu9 131.46(19) . . ?
N8 Cu9 O20 169.0(2) . . ?
N8 Cu9 O29 95.7(2) . . ?
O20 Cu9 O29 93.2(2) . . ?
N8 Cu9 O19 92.5(2) . . ?
O20 Cu9 O19 77.99(19) . . ?
O29 Cu9 O19 169.8(2) . . ?
N8 Cu9 O31 97.3(3) . . ?
O20 Cu9 O31 88.5(3) . . ?
O29 Cu9 O31 93.8(2) . . ?
O19 Cu9 O31 91.3(2) . . ?
N8 Cu9 Cu10 138.11(19) . . ?
O20 Cu9 Cu10 38.40(13) . . ?
O29 Cu9 Cu10 78.46(15) . . ?
O19 Cu9 Cu10 91.34(14) . . ?
O31 Cu9 Cu10 124.3(2) . . ?
N8 Cu9 Cu8 131.67(17) . . ?
O20 Cu9 Cu8 39.32(13) . . ?
O29 Cu9 Cu8 132.47(16) . . ?
O19 Cu9 Cu8 39.28(14) . . ?
O31 Cu9 Cu8 84.5(2) . . ?
Cu10 Cu9 Cu8 64.39(3) . . ?
O20 Cu10 O30 91.2(2) . . ?
O20 Cu10 O18 178.1(2) . . ?
O30 Cu10 O18 87.6(2) . . ?
O20 Cu10 O24 84.77(19) . . ?
O30 Cu10 O24 172.0(2) . . ?
O18 Cu10 O24 96.16(19) . . ?
O20 Cu10 O22 96.1(2) . . ?
O30 Cu10 O22 89.6(2) . . ?
O18 Cu10 O22 85.4(2) . . ?
O24 Cu10 O22 97.8(2) . . ?
O20 Cu10 Cu9 38.74(15) . . ?
O30 Cu10 Cu9 78.05(15) . . ?
O18 Cu10 Cu9 139.45(14) . . ?
O24 Cu10 Cu9 94.56(13) . . ?
O22 Cu10 Cu9 131.47(16) . . ?
C45 O17 Cu6 130.4(5) . . ?
C45 O17 Cu7 128.7(5) . . ?
Cu6 O17 Cu7 100.9(2) . . ?
O17 C45 C44 121.4(7) . . ?
O17 C45 C46 118.8(8) . . ?
C44 C45 C46 119.8(7) . . ?
C45 C44 C43 119.1(8) . . ?
C45 C44 C55 124.6(7) . . ?
C43 C44 C55 116.3(8) . . ?
C42 C43 C44 123.3(9) . . ?
C42 C43 H43 118.4 . . ?
C44 C43 H43 118.4 . . ?
C43 C42 C47 116.6(8) . . ?
C43 C42 C48 122.3(10) . . ?
C47 C42 C48 121.1(9) . . ?
C42 C48 H48A 109.5 . . ?
C42 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C42 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 C47 C46 123.5(8) . . ?
C42 C47 H47 118.3 . . ?
C46 C47 H47 118.3 . . ?
C47 C46 C45 117.7(9) . . ?
C47 C46 C49 117.3(8) . . ?
C45 C46 C49 125.0(8) . . ?
N5 C49 C46 129.3(8) . . ?
N5 C49 H49 115.3 . . ?
C46 C49 H49 115.3 . . ?
C49 N5 C50 117.8(7) . . ?
C49 N5 Cu6 122.5(6) . . ?
C50 N5 Cu6 119.7(5) . . ?
N5 C50 C51 112.3(8) . . ?
N5 C50 H50A 109.1 . . ?
C51 C50 H50A 109.1 . . ?
N5 C50 H50B 109.1 . . ?
C51 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C52A C51 C50 126.3(17) . . ?
C52B C51 C50 137(2) . . ?
C52A C51 H51 116.8 . . ?
C50 C51 H51 116.8 . . ?
C51 C52A H52A 120.0 . . ?
C51 C52A H52B 120.0 . . ?
H52A C52A H52B 120.0 . . ?
C51 C52B H52C 120.0 . . ?
C51 C52B H52D 120.0 . . ?
H52C C52B H52D 120.0 . . ?
C55 N6 C53 117.0(8) . . ?
C55 N6 Cu7 123.5(6) . . ?
C53 N6 Cu7 119.1(6) . . ?
C54 C53 N6 108.7(12) . . ?
C54 C53 H53A 110.0 . . ?
N6 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
N6 C53 H53B 110.0 . . ?
H53A C53 H53B 108.3 . . ?
C53 C54 C84 123.4(16) . . ?
C53 C54 H54 118.3 . . ?
C84 C54 H54 118.3 . . ?
N6 C55 C44 129.0(8) . . ?
N6 C55 H55 115.5 . . ?
C44 C55 H55 115.5 . . ?
C54 C84 H84A 120.0 . . ?
C54 C84 H84B 120.0 . . ?
H84A C84 H84B 120.0 . . ?
Cu6 O18 Cu7 100.8(2) . . ?
Cu6 O18 Cu10 108.2(2) . . ?
Cu7 O18 Cu10 110.0(2) . . ?
Cu6 O18 H18 112.4 . . ?
Cu7 O18 H18 112.4 . . ?
Cu10 O18 H18 112.4 . . ?
C68 O21 Cu6 110.5(5) . . ?
O22 C68 O21 120.8(8) . . ?
O22 C68 C77 123.1(9) . . ?
O21 C68 C77 116.1(9) . . ?
C68 C77 H77A 109.5 . . ?
C68 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C68 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C30 O19 Cu8 129.2(4) . . ?
C30 O19 Cu9 129.4(5) . . ?
Cu8 O19 Cu9 101.3(2) . . ?
O19 C30 C31 121.1(6) . . ?
O19 C30 C35 121.2(7) . . ?
C31 C30 C35 117.5(6) . . ?
C30 C31 C32 119.9(7) . . ?
C30 C31 C37 124.3(7) . . ?
C32 C31 C37 115.7(7) . . ?
C33 C32 C31 122.7(8) . . ?
C33 C32 H32 118.7 . . ?
C31 C32 H32 118.7 . . ?
C34 C33 C32 116.9(8) . . ?
C34 C33 C36 121.9(8) . . ?
C32 C33 C36 121.3(8) . . ?
C33 C34 C35 123.6(7) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 H34 118.2 . . ?
C34 C35 C30 119.3(7) . . ?
C34 C35 C38 117.1(7) . . ?
C30 C35 C38 123.4(7) . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N8 C37 C31 127.5(8) . . ?
N8 C37 H37 116.3 . . ?
C31 C37 H37 116.3 . . ?
C37 N8 C81 115.2(7) . . ?
C37 N8 Cu9 124.8(5) . . ?
C81 N8 Cu9 120.0(5) . . ?
C41 C81 N8 109.1(8) . . ?
C41 C81 H81A 109.9 . . ?
N8 C81 H81A 109.9 . . ?
C41 C81 H81B 109.9 . . ?
N8 C81 H81B 109.9 . . ?
H81A C81 H81B 108.3 . . ?
C41 C82 H82A 120.0 . . ?
C41 C82 H82B 120.0 . . ?
H82A C82 H82B 120.0 . . ?
C82 C41 C81 121.3(14) . . ?
C82 C41 H41 119.3 . . ?
C81 C41 H41 119.3 . . ?
Cu10 O20 Cu9 102.9(2) . . ?
Cu10 O20 Cu8 112.1(2) . . ?
Cu9 O20 Cu8 101.9(2) . . ?
Cu10 O20 H20 113.0 . . ?
Cu9 O20 H20 113.0 . . ?
Cu8 O20 H20 113.0 . . ?
C38 N7 C39 117.1(6) . . ?
C38 N7 Cu8 123.4(5) . . ?
C39 N7 Cu8 119.4(5) . . ?
N7 C38 C35 129.3(6) . . ?
N7 C38 H38 115.4 . . ?
C35 C38 H38 115.4 . . ?
C40 C39 N7 111.2(7) . . ?
C40 C39 H39A 109.4 . . ?
N7 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
N7 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C79 C40 C39 123.0(9) . . ?
C79 C40 H40 118.5 . . ?
C39 C40 H40 118.5 . . ?
C40 C79 H79A 120.0 . . ?
C40 C79 H79B 120.0 . . ?
H79A C79 H79B 120.0 . . ?
C60 O24 Cu10 128.1(4) . . ?
O23 C60 O24 123.9(6) . . ?
O23 C60 C61 119.8(6) . . ?
O24 C60 C61 116.3(6) . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 O25 Cu7 111.0(5) . . ?
O26 C62 O25 122.1(7) . . ?
O26 C62 C78 121.3(7) . . ?
O25 C62 C78 116.7(7) . . ?
C62 C78 H78A 109.5 . . ?
C62 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C62 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C59 O27 Cu8 105.7(5) . . ?
O28 C59 O27 121.8(8) . . ?
O28 C59 C67 120.9(8) . . ?
O27 C59 C67 117.3(7) . . ?
C59 C67 H67A 109.5 . . ?
C59 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C59 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C64 O29 Cu9 128.6(5) . . ?
C64 O30 Cu10 128.5(5) . . ?
O30 C64 O29 126.3(7) . . ?
O30 C64 C66 117.6(6) . . ?
O29 C64 C66 116.1(7) . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O34 Cl1 O35 110.6(4) . . ?
O34 Cl1 O33 109.5(4) . . ?
O35 Cl1 O33 109.5(4) . . ?
O34 Cl1 O32 110.3(3) . . ?
O35 Cl1 O32 108.9(3) . . ?
O33 Cl1 O32 108.1(3) . . ?
O37 Cl2 O39 108.7(8) . . ?
O37 Cl2 O36 112.0(8) . . ?
O39 Cl2 O36 105.9(5) . . ?
O37 Cl2 O38 107.7(6) . . ?
O39 Cl2 O38 110.5(5) . . ?
O36 Cl2 O38 112.1(6) . . ?
O42 Cl3 O43 117.6(9) . . ?
O42 Cl3 O40 111.1(5) . . ?
O43 Cl3 O40 112.5(4) . . ?
O42 Cl3 O41 107.9(10) . . ?
O43 Cl3 O41 100.7(7) . . ?
O40 Cl3 O41 105.7(6) . . ?
Cu4 O16 H16A 120.0 . . ?
Cu4 O16 H16B 120.0 . . ?
H16A O16 H16B 120.0 . . ?
C68 O22 Cu10 113.1(5) . . ?
Cu9 O31 H31A 120.0 . . ?
Cu9 O31 H31B 120.0 . . ?
H31A O31 H31B 120.0 . . ?
C92 O45 H45 109.5 . . ?
O45 C92 C93 128(2) . . ?
O45 C92 H92A 105.3 . . ?
C93 C92 H92A 105.3 . . ?
O45 C92 H92B 105.3 . . ?
C93 C92 H92B 105.3 . . ?
H92A C92 H92B 106.0 . . ?
C92 C93 H93A 109.5 . . ?
C92 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C92 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 O44 H44 109.5 . . ?
O44 C90 C91 105.8(19) . . ?
O44 C90 H90A 110.6 . . ?
C91 C90 H90A 110.6 . . ?
O44 C90 H90B 110.6 . . ?
C91 C90 H90B 110.6 . . ?
H90A C90 H90B 108.7 . . ?
C90 C91 H91A 106(3) . . ?
C90 C91 H91B 113(3) . . ?
H91A C91 H91B 102(3) . . ?
C90 C91 H91C 116(3) . . ?
H91A C91 H91C 105(3) . . ?
H91B C91 H91C 113(3) . . ?

_refine_diff_density_max         1.452
_refine_diff_density_min         -0.756
_refine_diff_density_rms         0.125

_shelxl_version_number           2014/6

