#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:58:42 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179771 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/67/7006756.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7006756
loop_
_publ_author_name
'Pal Chaudhuri, Urmila'
'Whiteaker, Laura R.'
'Yang, Lei'
'Houser, Robert P.'
_publ_section_title
;
 Multinuclear copper complexes of pyridylmethylamide ligands.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1902
_journal_page_last               1908
_journal_paper_doi               10.1039/b513763b
_journal_year                    2006
_chemical_formula_moiety
;
(C56 H54 Cu4 N8 O6) 2+, (Cl O4)2 1-,
(C2 H3 N)2, (H2 O)3
;
_chemical_formula_sum            'C60 H66 Cl2 Cu4 N10 O17'
_chemical_formula_weight         1524.29
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.224(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   42.218(8)
_cell_length_b                   17.377(3)
_cell_length_c                   26.792(5)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.23
_cell_volume                     19134(6)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2002)'
_computing_publication_material  'SHELXTL (Sheldrick, 2002)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2002)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2002)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_sigmaI/netI    0.0183
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            104083
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.843
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2002)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             9384
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.429
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1264
_refine_ls_number_reflns         18806
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0680P)²+28.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1020
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                16688
_reflns_number_total             18806
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            b513763b.txt
_cod_data_source_block           bh4154
_cod_database_code               7006756
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.291576(6) 0.536594(15) 0.550945(10) 0.02306(7) Uani 1 1 d . . .
Cu2A Cu 0.363212(7) 0.520320(16) 0.591457(10) 0.02561(7) Uani 1 1 d . . .
Cu3A Cu 0.303136(7) 0.390539(16) 0.617725(11) 0.02712(8) Uani 1 1 d . . .
Cu4A Cu 0.343909(7) 0.459603(17) 0.481514(10) 0.02612(7) Uani 1 1 d . . .
O1A O 0.32333(4) 0.49285(9) 0.61352(6) 0.0251(3) Uani 1 1 d . . .
H1AO H 0.3198 0.5336 0.6322 0.030 Uiso 1 1 d R . .
O2A O 0.33048(4) 0.54130(9) 0.52418(6) 0.0255(3) Uani 1 1 d . . .
H2AO H 0.3343 0.5906 0.5170 0.031 Uiso 1 1 d R . .
N1A N 0.26443(5) 0.60352(11) 0.49769(7) 0.0256(4) Uani 1 1 d . . .
C2A C 0.27012(6) 0.62192(14) 0.45166(9) 0.0298(5) Uani 1 1 d . . .
H2A H 0.2888 0.6014 0.4422 0.036 Uiso 1 1 calc R . .
C3A C 0.24951(6) 0.66979(15) 0.41780(9) 0.0336(5) Uani 1 1 d . . .
H3A H 0.2540 0.6824 0.3856 0.040 Uiso 1 1 calc R . .
C4A C 0.22223(7) 0.69906(15) 0.43168(9) 0.0355(5) Uani 1 1 d . . .
H4A H 0.2077 0.7319 0.4089 0.043 Uiso 1 1 calc R . .
C5A C 0.21635(6) 0.68024(15) 0.47870(9) 0.0334(5) Uani 1 1 d . . .
H5A H 0.1977 0.6999 0.4887 0.040 Uiso 1 1 calc R . .
C6A C 0.23804(6) 0.63214(13) 0.51129(9) 0.0268(5) Uani 1 1 d . . .
C7A C 0.23346(6) 0.60929(13) 0.56358(9) 0.0282(5) Uani 1 1 d . . .
H7AA H 0.2384 0.6536 0.5873 0.034 Uiso 1 1 calc R . .
H7AB H 0.2106 0.5936 0.5611 0.034 Uiso 1 1 calc R . .
N8A N 0.25523(5) 0.54553(11) 0.58298(7) 0.0254(4) Uani 1 1 d . . .
C9A C 0.24969(6) 0.50138(13) 0.61958(9) 0.0275(5) Uani 1 1 d . . .
O10A O 0.26652(4) 0.44197(9) 0.63585(6) 0.0300(4) Uani 1 1 d . . .
C11A C 0.22201(7) 0.52109(15) 0.64537(10) 0.0364(6) Uani 1 1 d . . .
H11A H 0.2250 0.5744 0.6585 0.044 Uiso 1 1 calc R . .
H11B H 0.2012 0.5192 0.6193 0.044 Uiso 1 1 calc R . .
C12A C 0.21974(6) 0.46798(14) 0.68900(10) 0.0320(5) Uani 1 1 d . . .
C13A C 0.24114(7) 0.47580(15) 0.73650(10) 0.0361(6) Uani 1 1 d . . .
H13A H 0.2572 0.5152 0.7416 0.043 Uiso 1 1 calc R . .
C14A C 0.23928(7) 0.42653(17) 0.77654(10) 0.0400(6) Uani 1 1 d . . .
H14A H 0.2539 0.4327 0.8090 0.048 Uiso 1 1 calc R . .
C15A C 0.21628(7) 0.36858(16) 0.76933(10) 0.0378(6) Uani 1 1 d . . .
H15A H 0.2152 0.3345 0.7966 0.045 Uiso 1 1 calc R . .
C16A C 0.19492(7) 0.36040(15) 0.72249(10) 0.0367(6) Uani 1 1 d . . .
H16A H 0.1790 0.3209 0.7175 0.044 Uiso 1 1 calc R . .
C17A C 0.19664(6) 0.40988(16) 0.68240(10) 0.0356(5) Uani 1 1 d . . .
H17A H 0.1818 0.4038 0.6501 0.043 Uiso 1 1 calc R . .
N1B N 0.39057(5) 0.54941(12) 0.65942(8) 0.0323(4) Uani 1 1 d . . .
C2B C 0.38330(7) 0.53873(17) 0.70544(10) 0.0396(6) Uani 1 1 d . . .
H2B H 0.3648 0.5085 0.7072 0.048 Uiso 1 1 calc R . .
C3B C 0.40156(8) 0.5698(2) 0.74967(11) 0.0484(7) Uani 1 1 d . . .
H3B H 0.3958 0.5615 0.7815 0.058 Uiso 1 1 calc R . .
C4B C 0.42843(8) 0.61345(19) 0.74723(11) 0.0517(8) Uani 1 1 d . . .
H4B H 0.4414 0.6357 0.7775 0.062 Uiso 1 1 calc R . .
C5B C 0.43635(8) 0.62463(19) 0.70054(11) 0.0490(7) Uani 1 1 d . . .
H5B H 0.4548 0.6547 0.6982 0.059 Uiso 1 1 calc R . .
C6B C 0.41688(6) 0.59104(16) 0.65676(10) 0.0376(6) Uani 1 1 d . . .
C7B C 0.42442(7) 0.59892(17) 0.60512(10) 0.0404(6) Uani 1 1 d . . .
H7BA H 0.4246 0.6540 0.5958 0.049 Uiso 1 1 calc R . .
H7BB H 0.4463 0.5774 0.6060 0.049 Uiso 1 1 calc R . .
N8B N 0.40007(5) 0.55812(12) 0.56695(8) 0.0309(4) Uani 1 1 d . . .
C9B C 0.40355(6) 0.55291(15) 0.51954(10) 0.0326(5) Uani 1 1 d . . .
O10B O 0.38386(4) 0.51637(10) 0.48468(6) 0.0334(4) Uani 1 1 d . . .
C11B C 0.43173(7) 0.5925(2) 0.50328(11) 0.0473(7) Uani 1 1 d . . .
H11C H 0.4284 0.6488 0.5039 0.057 Uiso 1 1 calc R . .
H11D H 0.4521 0.5804 0.5288 0.057 Uiso 1 1 calc R . .
C12B C 0.43589(7) 0.57004(18) 0.45104(11) 0.0429(6) Uani 1 1 d . . .
C13B C 0.41505(9) 0.5935(2) 0.40734(12) 0.0592(9) Uani 1 1 d . . .
H13B H 0.3968 0.6246 0.4091 0.071 Uiso 1 1 calc R . .
C14B C 0.42047(10) 0.5719(3) 0.36002(15) 0.0843(15) Uani 1 1 d . . .
H14B H 0.4060 0.5886 0.3294 0.101 Uiso 1 1 calc R . .
C15B C 0.44677(10) 0.5261(3) 0.35738(19) 0.0895(18) Uani 1 1 d . . .
H15B H 0.4506 0.5123 0.3249 0.107 Uiso 1 1 calc R . .
C16B C 0.46661(11) 0.5017(3) 0.3997(2) 0.0826(14) Uani 1 1 d . . .
H16B H 0.4846 0.4697 0.3980 0.099 Uiso 1 1 calc R . .
C17B C 0.46114(10) 0.5229(2) 0.44657(18) 0.0718(11) Uani 1 1 d . . .
H17B H 0.4754 0.5042 0.4769 0.086 Uiso 1 1 calc R . .
N1C N 0.28973(5) 0.29452(11) 0.64935(8) 0.0301(4) Uani 1 1 d . . .
C2C C 0.26445(6) 0.28762(15) 0.67170(11) 0.0376(6) Uani 1 1 d . . .
H2C H 0.2495 0.3291 0.6694 0.045 Uiso 1 1 calc R . .
C3C C 0.25948(7) 0.22242(16) 0.69781(13) 0.0448(7) Uani 1 1 d . . .
H3C H 0.2417 0.2193 0.7140 0.054 Uiso 1 1 calc R . .
C4C C 0.28082(7) 0.16110(16) 0.70029(12) 0.0441(7) Uani 1 1 d . . .
H4C H 0.2776 0.1151 0.7176 0.053 Uiso 1 1 calc R . .
C5C C 0.30658(6) 0.16773(15) 0.67747(11) 0.0377(6) Uani 1 1 d . . .
H5C H 0.3214 0.1263 0.6786 0.045 Uiso 1 1 calc R . .
C6C C 0.31067(6) 0.23599(14) 0.65269(9) 0.0313(5) Uani 1 1 d . . .
C7C C 0.33911(7) 0.24716(15) 0.62933(11) 0.0393(6) Uani 1 1 d . . .
H7CA H 0.3595 0.2411 0.6560 0.047 Uiso 1 1 calc R . .
H7CB H 0.3388 0.2074 0.6028 0.047 Uiso 1 1 calc R . .
N8C N 0.33835(5) 0.32363(11) 0.60617(8) 0.0306(4) Uani 1 1 d . . .
C9C C 0.36099(6) 0.33981(14) 0.58116(9) 0.0298(5) Uani 1 1 d . . .
O10C O 0.36265(4) 0.40415(9) 0.55975(6) 0.0282(3) Uani 1 1 d . . .
C11C C 0.38713(7) 0.27963(16) 0.57880(11) 0.0397(6) Uani 1 1 d . . .
H11E H 0.3973 0.2634 0.6143 0.048 Uiso 1 1 calc R . .
H11F H 0.3763 0.2339 0.5604 0.048 Uiso 1 1 calc R . .
C12C C 0.41360(7) 0.30426(17) 0.55350(12) 0.0433(6) Uani 1 1 d . . .
C13C C 0.41951(8) 0.2621(2) 0.51224(12) 0.0521(8) Uani 1 1 d . . .
H13C H 0.4062 0.2191 0.4996 0.063 Uiso 1 1 calc R . .
C14C C 0.44472(9) 0.2824(3) 0.48944(14) 0.0643(10) Uani 1 1 d . . .
H14C H 0.4486 0.2532 0.4615 0.077 Uiso 1 1 calc R . .
C15C C 0.46390(10) 0.3444(3) 0.50716(19) 0.0749(12) Uani 1 1 d . . .
H15C H 0.4812 0.3579 0.4916 0.090 Uiso 1 1 calc R . .
C16C C 0.45828(10) 0.3869(2) 0.5470(2) 0.0781(13) Uani 1 1 d . . .
H16C H 0.4716 0.4302 0.5589 0.094 Uiso 1 1 calc R . .
C17C C 0.43318(8) 0.3672(2) 0.57039(16) 0.0594(9) Uani 1 1 d . . .
H17C H 0.4295 0.3972 0.5981 0.071 Uiso 1 1 calc R . .
N1D N 0.35536(5) 0.39893(12) 0.42520(7) 0.0303(4) Uani 1 1 d . . .
C2D C 0.38546(6) 0.38981(16) 0.41736(9) 0.0339(5) Uani 1 1 d . . .
H2D H 0.4034 0.4106 0.4416 0.041 Uiso 1 1 calc R . .
C3D C 0.39108(6) 0.35114(17) 0.37520(10) 0.0379(6) Uani 1 1 d . . .
H3D H 0.4126 0.3447 0.3707 0.045 Uiso 1 1 calc R . .
C4D C 0.36482(7) 0.32213(18) 0.33982(10) 0.0413(6) Uani 1 1 d . . .
H4D H 0.3680 0.2959 0.3103 0.050 Uiso 1 1 calc R . .
C5D C 0.33386(7) 0.33145(19) 0.34761(10) 0.0440(7) Uani 1 1 d . . .
H5D H 0.3155 0.3121 0.3235 0.053 Uiso 1 1 calc R . .
C6D C 0.33004(6) 0.36964(17) 0.39138(9) 0.0357(6) Uani 1 1 d . . .
C7D C 0.29721(6) 0.3823(2) 0.40308(10) 0.0435(7) Uani 1 1 d . . .
H7DA H 0.2849 0.4210 0.3792 0.052 Uiso 1 1 calc R . .
H7DB H 0.2847 0.3336 0.3984 0.052 Uiso 1 1 calc R . .
N8D N 0.30149(5) 0.40917(13) 0.45604(8) 0.0325(4) Uani 1 1 d . . .
C9D C 0.27774(6) 0.39952(13) 0.47990(9) 0.0275(5) Uani 1 1 d . . .
O10D O 0.28052(4) 0.41711(9) 0.52642(6) 0.0259(3) Uani 1 1 d . . .
C11D C 0.24494(6) 0.36707(16) 0.44991(10) 0.0356(6) Uani 1 1 d . . .
H11G H 0.2373 0.3985 0.4186 0.043 Uiso 1 1 calc R . .
H11H H 0.2484 0.3140 0.4388 0.043 Uiso 1 1 calc R . .
C12D C 0.21861(6) 0.36540(15) 0.47940(10) 0.0334(5) Uani 1 1 d . . .
C13D C 0.20663(7) 0.29556(18) 0.49196(13) 0.0472(7) Uani 1 1 d . . .
H13D H 0.2156 0.2488 0.4830 0.057 Uiso 1 1 calc R . .
C14D C 0.18161(8) 0.2936(2) 0.51762(14) 0.0589(9) Uani 1 1 d . . .
H14D H 0.1734 0.2457 0.5262 0.071 Uiso 1 1 calc R . .
C15D C 0.16863(8) 0.3614(3) 0.53059(13) 0.0660(11) Uani 1 1 d . . .
H15D H 0.1519 0.3601 0.5490 0.079 Uiso 1 1 calc R . .
C16D C 0.17990(8) 0.4318(2) 0.51688(15) 0.0630(10) Uani 1 1 d . . .
H16D H 0.1705 0.4785 0.5249 0.076 Uiso 1 1 calc R . .
C17D C 0.20492(7) 0.43304(18) 0.49149(13) 0.0461(7) Uani 1 1 d . . .
H17D H 0.2128 0.4809 0.4822 0.055 Uiso 1 1 calc R . .
Cu1B Cu 0.536322(7) 0.903014(17) 0.763336(13) 0.03244(8) Uani 1 1 d . . .
Cu2B Cu 0.513021(8) 1.01454(2) 0.675091(13) 0.03838(9) Uani 1 1 d . . .
O1B O 0.49887(4) 0.91625(10) 0.70079(7) 0.0350(4) Uani 1 1 d . . .
H1BO H 0.4987 0.8778 0.6782 0.042 Uiso 1 1 d R . .
N1E N 0.56973(5) 0.85909(13) 0.82110(10) 0.0393(5) Uani 1 1 d . . .
C2E C 0.56975(7) 0.86057(18) 0.87109(12) 0.0473(7) Uani 1 1 d . . .
H2E H 0.5533 0.8887 0.8820 0.057 Uiso 1 1 calc R . .
C3E C 0.59301(8) 0.8225(2) 0.90723(14) 0.0566(8) Uani 1 1 d . . .
H3E H 0.5926 0.8243 0.9425 0.068 Uiso 1 1 calc R . .
C4E C 0.61703(8) 0.7816(2) 0.89115(16) 0.0622(9) Uani 1 1 d . . .
H4E H 0.6331 0.7542 0.9152 0.075 Uiso 1 1 calc R . .
C5E C 0.61734(7) 0.78116(18) 0.84011(14) 0.0524(8) Uani 1 1 d . . .
H5E H 0.6338 0.7541 0.8285 0.063 Uiso 1 1 calc R . .
C6E C 0.59325(6) 0.82078(15) 0.80538(12) 0.0424(6) Uani 1 1 d . . .
C7E C 0.59261(6) 0.82313(16) 0.74949(12) 0.0432(6) Uani 1 1 d . . .
H7EA H 0.6143 0.8379 0.7445 0.052 Uiso 1 1 calc R . .
H7EB H 0.5872 0.7715 0.7343 0.052 Uiso 1 1 calc R . .
N8E N 0.56840(5) 0.87863(13) 0.72410(10) 0.0377(5) Uani 1 1 d . . .
C9E C 0.56994(6) 0.91038(16) 0.68061(12) 0.0412(6) Uani 1 1 d . A .
O10E O 0.55004(5) 0.96087(12) 0.65796(8) 0.0442(5) Uani 1 1 d . . .
C11E C 0.59675(7) 0.88704(18) 0.65357(14) 0.0571(9) Uani 1 1 d D . .
H11I H 0.5910 0.8366 0.6367 0.069 Uiso 0.532(6) 1 calc PR A 1
H11J H 0.6174 0.8805 0.6796 0.069 Uiso 0.532(6) 1 calc PR A 1
H11K H 0.5934 0.8342 0.6432 0.069 Uiso 0.468(6) 1 d PR A 2
H11L H 0.6173 0.8902 0.6779 0.069 Uiso 0.468(6) 1 d PR A 2
C12E C 0.60219(8) 0.9452(2) 0.61339(16) 0.0427(14) Uani 0.532(6) 1 d PDU A 1
C13E C 0.58656(13) 0.9418(3) 0.56230(16) 0.0626(16) Uani 0.532(6) 1 d PDU A 1
H13E H 0.5714 0.9017 0.5504 0.075 Uiso 0.532(6) 1 calc PR A 1
C14E C 0.59279(16) 0.9963(4) 0.52827(18) 0.0664(18) Uani 0.532(6) 1 d PDU A 1
H14E H 0.5819 0.9929 0.4931 0.080 Uiso 0.532(6) 1 calc PR A 1
C15E C 0.61453(14) 1.0558(3) 0.5443(2) 0.0621(16) Uani 0.532(6) 1 d PDU A 1
H15E H 0.6185 1.0934 0.5208 0.075 Uiso 0.532(6) 1 calc PR A 1
C16E C 0.63028(12) 1.0590(3) 0.5957(2) 0.0514(14) Uani 0.532(6) 1 d PDU A 1
H16E H 0.6454 1.0990 0.6077 0.062 Uiso 0.532(6) 1 calc PR A 1
C17E C 0.62403(12) 1.0043(3) 0.62940(19) 0.0397(13) Uani 0.532(6) 1 d PDU A 1
H17E H 0.6350 1.0073 0.6645 0.048 Uiso 0.532(6) 1 calc PR A 1
C12' C 0.59799(9) 0.9335(2) 0.60777(18) 0.0399(15) Uani 0.468(6) 1 d PDU A 2
C13' C 0.57934(14) 0.9101(4) 0.56085(17) 0.0642(18) Uani 0.468(6) 1 d PDU A 2
H13' H 0.5662 0.8653 0.5585 0.077 Uiso 0.468(6) 1 calc PR A 2
C14' C 0.58002(16) 0.9523(4) 0.51744(18) 0.0715(19) Uani 0.468(6) 1 d PDU A 2
H14' H 0.5674 0.9368 0.4849 0.086 Uiso 0.468(6) 1 calc PR A 2
C15' C 0.59922(16) 1.0173(4) 0.5218(2) 0.0545(17) Uani 0.468(6) 1 d PDU A 2
H15' H 0.5995 1.0465 0.4919 0.065 Uiso 0.468(6) 1 calc PR A 2
C16' C 0.61805(16) 1.0408(3) 0.5685(2) 0.0601(16) Uani 0.468(6) 1 d PDU A 2
H16' H 0.6313 1.0855 0.5707 0.072 Uiso 0.468(6) 1 calc PR A 2
C17' C 0.61736(14) 0.9985(3) 0.6120(2) 0.0447(15) Uani 0.468(6) 1 d PDU A 2
H17' H 0.6301 1.0139 0.6445 0.054 Uiso 0.468(6) 1 calc PR A 2
N1F N 0.52608(6) 1.10978(16) 0.64307(11) 0.0528(7) Uani 1 1 d . . .
C2F C 0.55580(9) 1.1272(2) 0.63670(16) 0.0661(10) Uani 1 1 d . . .
H2F H 0.5730 1.0914 0.6474 0.079 Uiso 1 1 calc R . .
C3F C 0.56216(10) 1.1963(3) 0.61483(18) 0.0800(13) Uani 1 1 d . . .
H3F H 0.5835 1.2085 0.6117 0.096 Uiso 1 1 calc R . .
C4F C 0.53671(11) 1.2469(3) 0.59776(19) 0.0820(13) Uani 1 1 d . . .
H4F H 0.5404 1.2937 0.5816 0.098 Uiso 1 1 calc R . .
C5F C 0.50622(10) 1.2295(2) 0.60411(16) 0.0721(11) Uani 1 1 d . . .
H5F H 0.4886 1.2641 0.5929 0.087 Uiso 1 1 calc R . .
C6F C 0.50167(8) 1.1606(2) 0.62709(14) 0.0584(9) Uani 1 1 d . . .
C7F C 0.46887(8) 1.1368(2) 0.63429(15) 0.0621(10) Uani 1 1 d . . .
H7FA H 0.4574 1.1818 0.6444 0.075 Uiso 1 1 calc R . .
H7FB H 0.4556 1.1159 0.6018 0.075 Uiso 1 1 calc R . .
N8F N 0.47354(6) 1.07776(15) 0.67463(10) 0.0443(6) Uani 1 1 d . . .
C9F C 0.45359(6) 1.07254(15) 0.70490(11) 0.0373(6) Uani 1 1 d . . .
O10F O 0.45803(4) 1.02552(10) 0.74205(7) 0.0364(4) Uani 1 1 d . . .
C11F C 0.42229(7) 1.11985(17) 0.69819(14) 0.0477(7) Uani 1 1 d . . .
H11M H 0.4220 1.1474 0.7304 0.057 Uiso 1 1 calc R . .
H11N H 0.4213 1.1585 0.6708 0.057 Uiso 1 1 calc R . .
C12F C 0.39329(6) 1.06668(16) 0.68430(12) 0.0421(6) Uani 1 1 d . . .
C13F C 0.37896(7) 1.03769(17) 0.72227(12) 0.0431(6) Uani 1 1 d . . .
H13F H 0.3874 1.0524 0.7569 0.052 Uiso 1 1 calc R . .
C14F C 0.35267(7) 0.98769(18) 0.71056(14) 0.0501(7) Uani 1 1 d . . .
H14F H 0.3429 0.9692 0.7369 0.060 Uiso 1 1 calc R . .
C15F C 0.34085(8) 0.9652(2) 0.66075(15) 0.0573(9) Uani 1 1 d . . .
H15F H 0.3231 0.9304 0.6525 0.069 Uiso 1 1 calc R . .
C16F C 0.35473(9) 0.9931(3) 0.62269(15) 0.0677(10) Uani 1 1 d . . .
H16F H 0.3465 0.9773 0.5882 0.081 Uiso 1 1 calc R . .
C17F C 0.38083(8) 1.0445(2) 0.63423(13) 0.0567(8) Uani 1 1 d . . .
H17F H 0.3900 1.0641 0.6076 0.068 Uiso 1 1 calc R . .
Cl1G Cl 0.306275(14) 0.65780(3) 0.68716(2) 0.03159(13) Uani 1 1 d . . .
O1G O 0.30721(5) 0.57817(11) 0.70286(8) 0.0474(5) Uani 1 1 d . . .
O2G O 0.31766(5) 0.66064(10) 0.64022(7) 0.0369(4) Uani 1 1 d . . .
O3G O 0.27350(5) 0.68671(11) 0.67764(8) 0.0433(4) Uani 1 1 d . . .
O4G O 0.32712(5) 0.70432(12) 0.72504(7) 0.0453(5) Uani 1 1 d . . .
Cl1H Cl 0.34878(2) 0.72323(5) 0.45408(3) 0.0550(2) Uani 1 1 d . . .
O1H O 0.34249(5) 0.69634(11) 0.50157(8) 0.0436(4) Uani 1 1 d . . .
O2H O 0.32898(8) 0.78894(16) 0.43732(12) 0.0821(10) Uani 1 1 d . . .
O3H O 0.38232(7) 0.74309(16) 0.46183(14) 0.0839(9) Uani 1 1 d . . .
O4H O 0.34039(7) 0.66202(16) 0.41652(9) 0.0683(7) Uani 1 1 d . . .
Cl1I Cl 0.50860(10) 0.71728(19) 0.62808(13) 0.0396(7) Uani 0.499(5) 1 d PDU B 1
O1I O 0.49044(12) 0.7796(3) 0.6415(3) 0.093(2) Uani 0.499(5) 1 d PDU B 1
O2I O 0.54176(11) 0.7389(5) 0.6347(3) 0.058(2) Uani 0.499(5) 1 d PDU B 1
O3I O 0.49503(16) 0.6970(4) 0.57609(15) 0.0698(19) Uani 0.499(5) 1 d PDU B 1
O4I O 0.50568(13) 0.6531(3) 0.6597(2) 0.085(2) Uani 0.499(5) 1 d PDU B 1
Cl1' Cl 0.50992(10) 0.73447(19) 0.63556(15) 0.0443(8) Uani 0.501(5) 1 d PDU B 2
O1I' O 0.50619(12) 0.8129(2) 0.61968(16) 0.0549(13) Uani 0.501(5) 1 d PDU B 2
O2I' O 0.54341(12) 0.7147(4) 0.6441(3) 0.058(2) Uani 0.501(5) 1 d PDU B 2
O3I' O 0.49096(17) 0.6864(4) 0.5973(3) 0.090(2) Uani 0.501(5) 1 d PDU B 2
O4I' O 0.49963(14) 0.7292(4) 0.68239(18) 0.0823(18) Uani 0.501(5) 1 d PDU B 2
N1S N 0.48284(9) 0.9830(3) 0.57190(16) 0.0884(12) Uani 1 1 d . . .
C2S C 0.48449(10) 0.9366(3) 0.54446(14) 0.0687(10) Uani 1 1 d . . .
C3S C 0.48518(15) 0.8766(3) 0.50671(18) 0.1041(18) Uani 1 1 d . . .
H3S1 H 0.4632 0.8686 0.4857 0.156 Uiso 1 1 calc R . .
H3S2 H 0.4932 0.8286 0.5244 0.156 Uiso 1 1 calc R . .
H3S3 H 0.4997 0.8922 0.4847 0.156 Uiso 1 1 calc R . .
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'
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
N8A Cu1A O2A 171.57(8) . . ?
N8A Cu1A N1A 83.42(8) . . ?
O2A Cu1A N1A 96.20(7) . . ?
N8A Cu1A O1A 96.01(7) . . ?
O2A Cu1A O1A 82.32(6) . . ?
N1A Cu1A O1A 166.09(7) . . ?
N8A Cu1A O10D 94.19(7) . . ?
O2A Cu1A O10D 93.97(6) . . ?
N1A Cu1A O10D 106.87(7) . . ?
O1A Cu1A O10D 87.04(6) . . ?
N8A Cu1A Cu2A 133.58(6) . . ?
O2A Cu1A Cu2A 42.64(5) . . ?
N1A Cu1A Cu2A 133.35(6) . . ?
O1A Cu1A Cu2A 40.93(5) . . ?
O10D Cu1A Cu2A 98.49(4) . . ?
N8A Cu1A Cu3A 81.04(6) . . ?
O2A Cu1A Cu3A 102.40(5) . . ?
N1A Cu1A Cu3A 152.59(6) . . ?
O1A Cu1A Cu3A 39.46(5) . . ?
O10D Cu1A Cu3A 52.34(4) . . ?
Cu2A Cu1A Cu3A 72.409(10) . . ?
N8B Cu2A O1A 173.56(8) . . ?
N8B Cu2A N1B 83.14(9) . . ?
O1A Cu2A N1B 98.31(8) . . ?
N8B Cu2A O2A 94.26(8) . . ?
O1A Cu2A O2A 81.68(6) . . ?
N1B Cu2A O2A 154.17(8) . . ?
N8B Cu2A O10C 96.86(8) . . ?
O1A Cu2A O10C 87.63(6) . . ?
N1B Cu2A O10C 122.90(7) . . ?
O2A Cu2A O10C 82.92(6) . . ?
N8B Cu2A Cu1A 132.11(6) . . ?
O1A Cu2A Cu1A 42.79(5) . . ?
N1B Cu2A Cu1A 129.64(6) . . ?
O2A Cu2A Cu1A 40.13(4) . . ?
O10C Cu2A Cu1A 91.50(4) . . ?
N8B Cu2A Cu4A 81.27(6) . . ?
O1A Cu2A Cu4A 98.50(5) . . ?
N1B Cu2A Cu4A 160.37(6) . . ?
O2A Cu2A Cu4A 39.87(4) . . ?
O10C Cu2A Cu4A 48.02(4) . . ?
Cu1A Cu2A Cu4A 69.988(10) . . ?
O10A Cu3A N8C 170.22(8) . . ?
O10A Cu3A O1A 88.79(7) . . ?
N8C Cu3A O1A 99.82(8) . . ?
O10A Cu3A N1C 87.68(8) . . ?
N8C Cu3A N1C 82.62(8) . . ?
O1A Cu3A N1C 158.87(7) . . ?
O10A Cu3A Cu1A 74.72(5) . . ?
N8C Cu3A Cu1A 114.89(6) . . ?
O1A Cu3A Cu1A 40.73(4) . . ?
N1C Cu3A Cu1A 155.02(6) . . ?
O10B Cu4A N8D 162.58(8) . . ?
O10B Cu4A O2A 88.34(7) . . ?
N8D Cu4A O2A 99.26(8) . . ?
O10B Cu4A N1D 86.73(8) . . ?
N8D Cu4A N1D 82.00(8) . . ?
O2A Cu4A N1D 165.25(8) . . ?
O10B Cu4A O10C 93.40(7) . . ?
N8D Cu4A O10C 103.15(8) . . ?
O2A Cu4A O10C 81.80(6) . . ?
N1D Cu4A O10C 112.35(7) . . ?
O10B Cu4A Cu2A 75.22(5) . . ?
N8D Cu4A Cu2A 120.52(6) . . ?
O2A Cu4A Cu2A 41.15(4) . . ?
N1D Cu4A Cu2A 148.87(6) . . ?
O10C Cu4A Cu2A 45.56(4) . . ?
Cu2A O1A Cu3A 129.98(8) . . ?
Cu2A O1A Cu1A 96.29(7) . . ?
Cu3A O1A Cu1A 99.80(7) . . ?
Cu2A O1A H1AO 103.8 . . ?
Cu3A O1A H1AO 123.1 . . ?
Cu1A O1A H1AO 90.2 . . ?
Cu1A O2A Cu4A 124.10(8) . . ?
Cu1A O2A Cu2A 97.23(7) . . ?
Cu4A O2A Cu2A 98.99(7) . . ?
Cu1A O2A H2AO 109.1 . . ?
Cu4A O2A H2AO 117.9 . . ?
Cu2A O2A H2AO 104.0 . . ?
C6A N1A C2A 119.5(2) . . ?
C6A N1A Cu1A 113.54(15) . . ?
C2A N1A Cu1A 126.94(16) . . ?
N1A C2A C3A 121.7(2) . . ?
N1A C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C2A C3A C4A 118.8(2) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 119.5(2) . . ?
C5A C4A H4A 120.2 . . ?
C3A C4A H4A 120.2 . . ?
C4A C5A C6A 119.1(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
N1A C6A C5A 121.3(2) . . ?
N1A C6A C7A 116.4(2) . . ?
C5A C6A C7A 122.3(2) . . ?
N8A C7A C6A 109.07(18) . . ?
N8A C7A H7AA 109.9 . . ?
C6A C7A H7AA 109.9 . . ?
N8A C7A H7AB 109.9 . . ?
C6A C7A H7AB 109.9 . . ?
H7AA C7A H7AB 108.3 . . ?
C9A N8A C7A 120.49(19) . . ?
C9A N8A Cu1A 125.70(16) . . ?
C7A N8A Cu1A 113.80(14) . . ?
O10A C9A N8A 123.5(2) . . ?
O10A C9A C11A 116.9(2) . . ?
N8A C9A C11A 119.6(2) . . ?
C9A O10A Cu3A 134.58(15) . . ?
C12A C11A C9A 113.8(2) . . ?
C12A C11A H11A 108.8 . . ?
C9A C11A H11A 108.8 . . ?
C12A C11A H11B 108.8 . . ?
C9A C11A H11B 108.8 . . ?
H11A C11A H11B 107.7 . . ?
C17A C12A C13A 118.6(2) . . ?
C17A C12A C11A 120.9(2) . . ?
C13A C12A C11A 120.4(2) . . ?
C12A C13A C14A 120.5(3) . . ?
C12A C13A H13A 119.7 . . ?
C14A C13A H13A 119.7 . . ?
C15A C14A C13A 120.2(3) . . ?
C15A C14A H14A 119.9 . . ?
C13A C14A H14A 119.9 . . ?
C16A C15A C14A 119.8(2) . . ?
C16A C15A H15A 120.1 . . ?
C14A C15A H15A 120.1 . . ?
C15A C16A C17A 120.1(3) . . ?
C15A C16A H16A 119.9 . . ?
C17A C16A H16A 119.9 . . ?
C12A C17A C16A 120.7(2) . . ?
C12A C17A H17A 119.6 . . ?
C16A C17A H17A 119.6 . . ?
C6B N1B C2B 119.1(2) . . ?
C6B N1B Cu2A 113.81(17) . . ?
C2B N1B Cu2A 126.62(19) . . ?
N1B C2B C3B 122.4(3) . . ?
N1B C2B H2B 118.8 . . ?
C3B C2B H2B 118.8 . . ?
C2B C3B C4B 118.9(3) . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B H3B 120.6 . . ?
C3B C4B C5B 119.5(3) . . ?
C3B C4B H4B 120.2 . . ?
C5B C4B H4B 120.2 . . ?
C4B C5B C6B 119.0(3) . . ?
C4B C5B H5B 120.5 . . ?
C6B C5B H5B 120.5 . . ?
N1B C6B C5B 121.1(3) . . ?
N1B C6B C7B 116.9(2) . . ?
C5B C6B C7B 122.0(3) . . ?
N8B C7B C6B 109.8(2) . . ?
N8B C7B H7BA 109.7 . . ?
C6B C7B H7BA 109.7 . . ?
N8B C7B H7BB 109.7 . . ?
C6B C7B H7BB 109.7 . . ?
H7BA C7B H7BB 108.2 . . ?
C9B N8B C7B 119.6(2) . . ?
C9B N8B Cu2A 125.46(17) . . ?
C7B N8B Cu2A 114.81(16) . . ?
O10B C9B N8B 123.1(2) . . ?
O10B C9B C11B 116.0(2) . . ?
N8B C9B C11B 120.9(2) . . ?
C9B O10B Cu4A 134.70(16) . . ?
C12B C11B C9B 114.6(2) . . ?
C12B C11B H11C 108.6 . . ?
C9B C11B H11C 108.6 . . ?
C12B C11B H11D 108.6 . . ?
C9B C11B H11D 108.6 . . ?
H11C C11B H11D 107.6 . . ?
C13B C12B C17B 117.9(3) . . ?
C13B C12B C11B 122.4(3) . . ?
C17B C12B C11B 119.7(3) . . ?
C12B C13B C14B 119.7(4) . . ?
C12B C13B H13B 120.1 . . ?
C14B C13B H13B 120.1 . . ?
C15B C14B C13B 120.3(4) . . ?
C15B C14B H14B 119.8 . . ?
C13B C14B H14B 119.8 . . ?
C16B C15B C14B 120.1(4) . . ?
C16B C15B H15B 119.9 . . ?
C14B C15B H15B 119.9 . . ?
C15B C16B C17B 119.5(4) . . ?
C15B C16B H16B 120.2 . . ?
C17B C16B H16B 120.2 . . ?
C12B C17B C16B 122.3(4) . . ?
C12B C17B H17B 118.8 . . ?
C16B C17B H17B 118.8 . . ?
C6C N1C C2C 118.9(2) . . ?
C6C N1C Cu3A 114.44(17) . . ?
C2C N1C Cu3A 126.23(17) . . ?
N1C C2C C3C 122.0(2) . . ?
N1C C2C H2C 119.0 . . ?
C3C C2C H2C 119.0 . . ?
C2C C3C C4C 119.0(3) . . ?
C2C C3C H3C 120.5 . . ?
C4C C3C H3C 120.5 . . ?
C5C C4C C3C 119.2(3) . . ?
C5C C4C H4C 120.4 . . ?
C3C C4C H4C 120.4 . . ?
C4C C5C C6C 118.9(2) . . ?
C4C C5C H5C 120.5 . . ?
C6C C5C H5C 120.5 . . ?
N1C C6C C5C 121.9(2) . . ?
N1C C6C C7C 117.2(2) . . ?
C5C C6C C7C 120.9(2) . . ?
N8C C7C C6C 110.8(2) . . ?
N8C C7C H7CA 109.5 . . ?
C6C C7C H7CA 109.5 . . ?
N8C C7C H7CB 109.5 . . ?
C6C C7C H7CB 109.5 . . ?
H7CA C7C H7CB 108.1 . . ?
C9C N8C C7C 117.5(2) . . ?
C9C N8C Cu3A 128.06(16) . . ?
C7C N8C Cu3A 114.46(16) . . ?
O10C C9C N8C 122.8(2) . . ?
O10C C9C C11C 118.0(2) . . ?
N8C C9C C11C 119.3(2) . . ?
C9C O10C Cu2A 129.47(15) . . ?
C9C O10C Cu4A 138.32(15) . . ?
Cu2A O10C Cu4A 86.42(6) . . ?
C12C C11C C9C 116.3(2) . . ?
C12C C11C H11E 108.2 . . ?
C9C C11C H11E 108.2 . . ?
C12C C11C H11F 108.2 . . ?
C9C C11C H11F 108.2 . . ?
H11E C11C H11F 107.4 . . ?
C17C C12C C13C 118.2(3) . . ?
C17C C12C C11C 122.0(3) . . ?
C13C C12C C11C 119.8(3) . . ?
C14C C13C C12C 120.6(4) . . ?
C14C C13C H13C 119.7 . . ?
C12C C13C H13C 119.7 . . ?
C15C C14C C13C 120.0(4) . . ?
C15C C14C H14C 120.0 . . ?
C13C C14C H14C 120.0 . . ?
C16C C15C C14C 120.3(4) . . ?
C16C C15C H15C 119.9 . . ?
C14C C15C H15C 119.9 . . ?
C15C C16C C17C 120.4(4) . . ?
C15C C16C H16C 119.8 . . ?
C17C C16C H16C 119.8 . . ?
C12C C17C C16C 120.4(4) . . ?
C12C C17C H17C 119.8 . . ?
C16C C17C H17C 119.8 . . ?
C6D N1D C2D 119.2(2) . . ?
C6D N1D Cu4A 114.94(16) . . ?
C2D N1D Cu4A 125.71(17) . . ?
N1D C2D C3D 122.1(2) . . ?
N1D C2D H2D 119.0 . . ?
C3D C2D H2D 119.0 . . ?
C4D C3D C2D 118.6(2) . . ?
C4D C3D H3D 120.7 . . ?
C2D C3D H3D 120.7 . . ?
C3D C4D C5D 119.6(2) . . ?
C3D C4D H4D 120.2 . . ?
C5D C4D H4D 120.2 . . ?
C4D C5D C6D 118.7(2) . . ?
C4D C5D H5D 120.6 . . ?
C6D C5D H5D 120.6 . . ?
N1D C6D C5D 121.8(2) . . ?
N1D C6D C7D 115.8(2) . . ?
C5D C6D C7D 122.4(2) . . ?
N8D C7D C6D 109.4(2) . . ?
N8D C7D H7DA 109.8 . . ?
C6D C7D H7DA 109.8 . . ?
N8D C7D H7DB 109.8 . . ?
C6D C7D H7DB 109.8 . . ?
H7DA C7D H7DB 108.2 . . ?
C9D N8D C7D 119.4(2) . . ?
C9D N8D Cu4A 128.39(16) . . ?
C7D N8D Cu4A 112.23(16) . . ?
O10D C9D N8D 122.6(2) . . ?
O10D C9D C11D 118.3(2) . . ?
N8D C9D C11D 119.1(2) . . ?
C9D O10D Cu1A 119.34(15) . . ?
C12D C11D C9D 114.7(2) . . ?
C12D C11D H11G 108.6 . . ?
C9D C11D H11G 108.6 . . ?
C12D C11D H11H 108.6 . . ?
C9D C11D H11H 108.6 . . ?
H11G C11D H11H 107.6 . . ?
C17D C12D C13D 119.5(3) . . ?
C17D C12D C11D 120.4(3) . . ?
C13D C12D C11D 120.0(2) . . ?
C12D C13D C14D 120.3(3) . . ?
C12D C13D H13D 119.9 . . ?
C14D C13D H13D 119.9 . . ?
C15D C14D C13D 119.8(3) . . ?
C15D C14D H14D 120.1 . . ?
C13D C14D H14D 120.1 . . ?
C14D C15D C16D 120.4(3) . . ?
C14D C15D H15D 119.8 . . ?
C16D C15D H15D 119.8 . . ?
C17D C16D C15D 119.3(3) . . ?
C17D C16D H16D 120.3 . . ?
C15D C16D H16D 120.3 . . ?
C12D C17D C16D 120.7(3) . . ?
C12D C17D H17D 119.6 . . ?
C16D C17D H17D 119.6 . . ?
N8E Cu1B O1B 172.97(8) . 2_656 ?
N8E Cu1B N1E 83.08(10) . . ?
O1B Cu1B N1E 98.36(9) 2_656 . ?
N8E Cu1B O1B 94.91(9) . . ?
O1B Cu1B O1B 81.79(8) 2_656 . ?
N1E Cu1B O1B 163.91(8) . . ?
N8E Cu1B O10F 94.47(8) . 2_656 ?
O1B Cu1B O10F 91.43(7) 2_656 2_656 ?
N1E Cu1B O10F 111.21(8) . 2_656 ?
O1B Cu1B O10F 84.84(7) . 2_656 ?
N8E Cu1B Cu1B 132.53(7) . 2_656 ?
O1B Cu1B Cu1B 42.66(5) 2_656 2_656 ?
N1E Cu1B Cu1B 133.78(7) . 2_656 ?
O1B Cu1B Cu1B 40.67(5) . 2_656 ?
O10F Cu1B Cu1B 96.17(5) 2_656 2_656 ?
N8E Cu1B Cu2B 81.94(7) . . ?
O1B Cu1B Cu2B 99.20(5) 2_656 . ?
N1E Cu1B Cu2B 153.35(7) . . ?
O1B Cu1B Cu2B 40.21(5) . . ?
O10F Cu1B Cu2B 48.56(5) 2_656 . ?
Cu1B Cu1B Cu2B 71.462(12) 2_656 . ?
O10E Cu2B O1B 89.49(8) . . ?
O10E Cu2B N8F 165.86(10) . . ?
O1B Cu2B N8F 99.13(9) . . ?
O10E Cu2B N1F 88.89(10) . . ?
O1B Cu2B N1F 175.03(11) . . ?
N8F Cu2B N1F 81.57(10) . . ?
O10E Cu2B O10F 89.38(8) . 2_656 ?
O1B Cu2B O10F 82.61(7) . 2_656 ?
N8F Cu2B O10F 102.75(9) . 2_656 ?
N1F Cu2B O10F 102.07(10) . 2_656 ?
O10E Cu2B Cu1B 75.27(6) . . ?
O1B Cu2B Cu1B 41.51(5) . . ?
N8F Cu2B Cu1B 118.50(7) . . ?
N1F Cu2B Cu1B 142.13(8) . . ?
O10F Cu2B Cu1B 44.90(5) 2_656 . ?
Cu1B O1B Cu2B 126.42(9) 2_656 . ?
Cu1B O1B Cu1B 96.67(8) 2_656 . ?
Cu2B O1B Cu1B 98.28(8) . . ?
Cu1B O1B H1BO 110.7 2_656 . ?
Cu2B O1B H1BO 111.2 . . ?
Cu1B O1B H1BO 110.7 . . ?
C2E N1E C6E 119.5(3) . . ?
C2E N1E Cu1B 127.45(19) . . ?
C6E N1E Cu1B 112.9(2) . . ?
N1E C2E C3E 122.0(3) . . ?
N1E C2E H2E 119.0 . . ?
C3E C2E H2E 119.0 . . ?
C2E C3E C4E 118.8(3) . . ?
C2E C3E H3E 120.6 . . ?
C4E C3E H3E 120.6 . . ?
C5E C4E C3E 119.2(3) . . ?
C5E C4E H4E 120.4 . . ?
C3E C4E H4E 120.4 . . ?
C4E C5E C6E 119.4(3) . . ?
C4E C5E H5E 120.3 . . ?
C6E C5E H5E 120.3 . . ?
N1E C6E C5E 121.0(3) . . ?
N1E C6E C7E 117.2(2) . . ?
C5E C6E C7E 121.8(3) . . ?
N8E C7E C6E 109.7(2) . . ?
N8E C7E H7EA 109.7 . . ?
C6E C7E H7EA 109.7 . . ?
N8E C7E H7EB 109.7 . . ?
C6E C7E H7EB 109.7 . . ?
H7EA C7E H7EB 108.2 . . ?
C9E N8E C7E 121.6(2) . . ?
C9E N8E Cu1B 125.09(18) . . ?
C7E N8E Cu1B 113.19(19) . . ?
O10E C9E N8E 123.8(2) . . ?
O10E C9E C11E 115.9(3) . . ?
N8E C9E C11E 120.3(3) . . ?
C9E O10E Cu2B 133.81(19) . . ?
C12' C11E C9E 114.7(2) . . ?
C9E C11E C12E 113.8(2) . . ?
C9E C11E H11I 108.8 . . ?
C12E C11E H11I 108.8 . . ?
C9E C11E H11J 108.8 . . ?
C12E C11E H11J 108.8 . . ?
H11I C11E H11J 107.7 . . ?
C12' C11E H11K 108.2 . . ?
C9E C11E H11K 108.4 . . ?
C12' C11E H11L 109.5 . . ?
C9E C11E H11L 108.4 . . ?
H11K C11E H11L 107.5 . . ?
C13E C12E C17E 118.3(3) . . ?
C13E C12E C11E 123.7(3) . . ?
C17E C12E C11E 118.0(3) . . ?
C12E C13E C14E 120.4(3) . . ?
C12E C13E H13E 119.8 . . ?
C14E C13E H13E 119.8 . . ?
C13E C14E C15E 121.3(3) . . ?
C13E C14E H14E 119.3 . . ?
C15E C14E H14E 119.3 . . ?
C14E C15E C16E 118.2(3) . . ?
C14E C15E H15E 120.9 . . ?
C16E C15E H15E 120.9 . . ?
C17E C16E C15E 120.2(3) . . ?
C17E C16E H16E 119.9 . . ?
C15E C16E H16E 119.9 . . ?
C16E C17E C12E 121.6(3) . . ?
C16E C17E H17E 119.2 . . ?
C12E C17E H17E 119.2 . . ?
C13' C12' C17' 121.2(3) . . ?
C13' C12' C11E 118.2(3) . . ?
C17' C12' C11E 120.7(3) . . ?
C14' C13' C12' 119.5(3) . . ?
C14' C13' H13' 120.3 . . ?
C12' C13' H13' 120.3 . . ?
C15' C14' C13' 119.3(3) . . ?
C15' C14' H14' 120.4 . . ?
C13' C14' H14' 120.4 . . ?
C14' C15' C16' 121.6(3) . . ?
C14' C15' H15' 119.2 . . ?
C16' C15' H15' 119.2 . . ?
C15' C16' C17' 119.1(3) . . ?
C15' C16' H16' 120.4 . . ?
C17' C16' H16' 120.4 . . ?
C12' C17' C16' 119.4(3) . . ?
C12' C17' H17' 120.3 . . ?
C16' C17' H17' 120.3 . . ?
C2F N1F C6F 118.7(3) . . ?
C2F N1F Cu2B 126.9(2) . . ?
C6F N1F Cu2B 114.3(2) . . ?
N1F C2F C3F 121.8(4) . . ?
N1F C2F H2F 119.1 . . ?
C3F C2F H2F 119.1 . . ?
C4F C3F C2F 118.6(4) . . ?
C4F C3F H3F 120.7 . . ?
C2F C3F H3F 120.7 . . ?
C5F C4F C3F 120.0(4) . . ?
C5F C4F H4F 120.0 . . ?
C3F C4F H4F 120.0 . . ?
C4F C5F C6F 118.5(4) . . ?
C4F C5F H5F 120.7 . . ?
C6F C5F H5F 120.7 . . ?
N1F C6F C5F 122.3(3) . . ?
N1F C6F C7F 116.1(3) . . ?
C5F C6F C7F 121.6(3) . . ?
N8F C7F C6F 108.3(3) . . ?
N8F C7F H7FA 110.0 . . ?
C6F C7F H7FA 110.0 . . ?
N8F C7F H7FB 110.0 . . ?
C6F C7F H7FB 110.0 . . ?
H7FA C7F H7FB 108.4 . . ?
C9F N8F C7F 120.7(2) . . ?
C9F N8F Cu2B 128.17(19) . . ?
C7F N8F Cu2B 111.12(19) . . ?
O10F C9F N8F 122.3(2) . . ?
O10F C9F C11F 114.0(2) . . ?
N8F C9F C11F 123.7(3) . . ?
C9F O10F Cu1B 125.72(17) . 2_656 ?
C9F O10F Cu2B 140.07(17) . 2_656 ?
Cu1B O10F Cu2B 86.54(6) 2_656 2_656 ?
C12F C11F C9F 109.2(2) . . ?
C12F C11F H11M 109.8 . . ?
C9F C11F H11M 109.8 . . ?
C12F C11F H11N 109.8 . . ?
C9F C11F H11N 109.8 . . ?
H11M C11F H11N 108.3 . . ?
C17F C12F C13F 118.5(3) . . ?
C17F C12F C11F 121.2(3) . . ?
C13F C12F C11F 120.3(3) . . ?
C14F C13F C12F 121.3(3) . . ?
C14F C13F H13F 119.3 . . ?
C12F C13F H13F 119.3 . . ?
C15F C14F C13F 119.5(3) . . ?
C15F C14F H14F 120.2 . . ?
C13F C14F H14F 120.2 . . ?
C14F C15F C16F 120.0(3) . . ?
C14F C15F H15F 120.0 . . ?
C16F C15F H15F 120.0 . . ?
C15F C16F C17F 120.6(4) . . ?
C15F C16F H16F 119.7 . . ?
C17F C16F H16F 119.7 . . ?
C12F C17F C16F 120.0(3) . . ?
C12F C17F H17F 120.0 . . ?
C16F C17F H17F 120.0 . . ?
O4G Cl1G O3G 109.79(12) . . ?
O4G Cl1G O1G 111.29(13) . . ?
O3G Cl1G O1G 110.33(13) . . ?
O4G Cl1G O2G 108.94(12) . . ?
O3G Cl1G O2G 109.36(12) . . ?
O1G Cl1G O2G 107.08(12) . . ?
O3H Cl1H O2H 110.08(18) . . ?
O3H Cl1H O1H 109.18(18) . . ?
O2H Cl1H O1H 109.01(14) . . ?
O3H Cl1H O4H 110.81(17) . . ?
O2H Cl1H O4H 109.64(19) . . ?
O1H Cl1H O4H 108.09(14) . . ?
O1I Cl1I O2I 109.9(3) . . ?
O1I Cl1I O4I 108.7(3) . . ?
O2I Cl1I O4I 110.5(5) . . ?
O1I Cl1I O3I 108.5(3) . . ?
O2I Cl1I O3I 110.6(3) . . ?
O4I Cl1I O3I 108.5(3) . . ?
O3I' Cl1' O4I' 111.3(3) . . ?
O3I' Cl1' O2I' 110.4(3) . . ?
O4I' Cl1' O2I' 109.7(5) . . ?
O3I' Cl1' O1I' 110.0(3) . . ?
O4I' Cl1' O1I' 106.8(3) . . ?
O2I' Cl1' O1I' 108.5(3) . . ?
N1S C2S C3S 177.2(5) . . ?
C2S C3S H3S1 109.5 . . ?
C2S C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C2S C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
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
Cu1A N8A 1.9282(19) . ?
Cu1A O2A 1.9384(16) . ?
Cu1A N1A 1.9884(19) . ?
Cu1A O1A 2.0390(16) . ?
Cu1A O10D 2.1955(16) . ?
Cu1A Cu2A 2.9838(7) . ?
Cu1A Cu3A 3.0792(6) . ?
Cu2A N8B 1.937(2) . ?
Cu2A O1A 1.9664(16) . ?
Cu2A N1B 1.986(2) . ?
Cu2A O2A 2.0375(16) . ?
Cu2A O10C 2.1881(16) . ?
Cu2A Cu4A 3.0587(6) . ?
Cu3A O10A 1.9412(16) . ?
Cu3A N8C 1.967(2) . ?
Cu3A O1A 1.9861(16) . ?
Cu3A N1C 2.010(2) . ?
Cu4A O10B 1.9391(17) . ?
Cu4A N8D 1.970(2) . ?
Cu4A O2A 1.9850(16) . ?
Cu4A N1D 1.989(2) . ?
Cu4A O10C 2.2781(16) . ?
O1A H1AO 0.9001 . ?
O2A H2AO 0.9001 . ?
N1A C6A 1.344(3) . ?
N1A C2A 1.348(3) . ?
C2A C3A 1.383(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.391(3) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.510(3) . ?
C7A N8A 1.457(3) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
N8A C9A 1.307(3) . ?
C9A O10A 1.272(3) . ?
C9A C11A 1.526(3) . ?
C11A C12A 1.510(3) . ?
C11A H11A 0.9900 . ?
C11A H11B 0.9900 . ?
C12A C17A 1.387(4) . ?
C12A C13A 1.388(4) . ?
C13A C14A 1.389(4) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.381(4) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.375(4) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.391(4) . ?
C16A H16A 0.9500 . ?
C17A H17A 0.9500 . ?
N1B C6B 1.341(4) . ?
N1B C2B 1.350(3) . ?
C2B C3B 1.369(4) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.378(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.380(5) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.397(4) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.495(4) . ?
C7B N8B 1.458(3) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
N8B C9B 1.315(3) . ?
C9B O10B 1.269(3) . ?
C9B C11B 1.521(4) . ?
C11B C12B 1.501(4) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B C13B 1.357(5) . ?
C12B C17B 1.371(5) . ?
C13B C14B 1.391(5) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.380(7) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.317(7) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.377(6) . ?
C16B H16B 0.9500 . ?
C17B H17B 0.9500 . ?
N1C C6C 1.337(3) . ?
N1C C2C 1.343(3) . ?
C2C C3C 1.373(4) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.387(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.369(4) . ?
C4C H4C 0.9500 . ?
C5C C6C 1.389(4) . ?
C5C H5C 0.9500 . ?
C6C C7C 1.488(4) . ?
C7C N8C 1.464(3) . ?
C7C H7CA 0.9900 . ?
C7C H7CB 0.9900 . ?
N8C C9C 1.317(3) . ?
C9C O10C 1.266(3) . ?
C9C C11C 1.532(3) . ?
C11C C12C 1.496(4) . ?
C11C H11E 0.9900 . ?
C11C H11F 0.9900 . ?
C12C C17C 1.383(5) . ?
C12C C13C 1.395(4) . ?
C13C C14C 1.389(5) . ?
C13C H13C 0.9500 . ?
C14C C15C 1.365(6) . ?
C14C H14C 0.9500 . ?
C15C C16C 1.362(6) . ?
C15C H15C 0.9500 . ?
C16C C17C 1.392(5) . ?
C16C H16C 0.9500 . ?
C17C H17C 0.9500 . ?
N1D C6D 1.334(3) . ?
N1D C2D 1.344(3) . ?
C2D C3D 1.381(4) . ?
C2D H2D 0.9500 . ?
C3D C4D 1.379(4) . ?
C3D H3D 0.9500 . ?
C4D C5D 1.379(4) . ?
C4D H4D 0.9500 . ?
C5D C6D 1.388(4) . ?
C5D H5D 0.9500 . ?
C6D C7D 1.506(3) . ?
C7D N8D 1.465(3) . ?
C7D H7DA 0.9900 . ?
C7D H7DB 0.9900 . ?
N8D C9D 1.317(3) . ?
C9D O10D 1.262(3) . ?
C9D C11D 1.540(3) . ?
C11D C12D 1.504(3) . ?
C11D H11G 0.9900 . ?
C11D H11H 0.9900 . ?
C12D C17D 1.381(4) . ?
C12D C13D 1.386(4) . ?
C13D C14D 1.386(4) . ?
C13D H13D 0.9500 . ?
C14D C15D 1.377(6) . ?
C14D H14D 0.9500 . ?
C15D C16D 1.392(6) . ?
C15D H15D 0.9500 . ?
C16D C17D 1.381(4) . ?
C16D H16D 0.9500 . ?
C17D H17D 0.9500 . ?
Cu1B N8E 1.942(2) . ?
Cu1B O1B 1.9589(18) 2_656 ?
Cu1B N1E 1.992(2) . ?
Cu1B O1B 2.0369(18) . ?
Cu1B O10F 2.1506(18) 2_656 ?
Cu1B Cu1B 2.9856(8) 2_656 ?
Cu1B Cu2B 3.0413(6) . ?
Cu2B O10E 1.9623(19) . ?
Cu2B O1B 1.9841(19) . ?
Cu2B N8F 1.994(2) . ?
Cu2B N1F 1.999(3) . ?
Cu2B O10F 2.284(2) 2_656 ?
O1B Cu1B 1.9590(18) 2_656 ?
O1B H1BO 0.8999 . ?
N1E C2E 1.339(4) . ?
N1E C6E 1.341(4) . ?
C2E C3E 1.380(4) . ?
C2E H2E 0.9500 . ?
C3E C4E 1.385(5) . ?
C3E H3E 0.9500 . ?
C4E C5E 1.371(5) . ?
C4E H4E 0.9500 . ?
C5E C6E 1.393(4) . ?
C5E H5E 0.9500 . ?
C6E C7E 1.492(4) . ?
C7E N8E 1.456(3) . ?
C7E H7EA 0.9900 . ?
C7E H7EB 0.9900 . ?
N8E C9E 1.304(4) . ?
C9E O10E 1.269(4) . ?
C9E C11E 1.531(4) . ?
C11E C12' 1.480(6) . ?
C11E C12E 1.532(6) . ?
C11E H11I 0.9900 . ?
C11E H11J 0.9900 . ?
C11E H11K 0.9600 . ?
C11E H11L 0.9599 . ?
C12E C13E 1.378(3) . ?
C12E C17E 1.381(3) . ?
C13E C14E 1.381(3) . ?
C13E H13E 0.9500 . ?
C14E C15E 1.384(3) . ?
C14E H14E 0.9500 . ?
C15E C16E 1.385(3) . ?
C15E H15E 0.9500 . ?
C16E C17E 1.378(3) . ?
C16E H16E 0.9500 . ?
C17E H17E 0.9500 . ?
C12' C13' 1.383(3) . ?
C12' C17' 1.383(3) . ?
C13' C14' 1.381(3) . ?
C13' H13' 0.9500 . ?
C14' C15' 1.379(4) . ?
C14' H14' 0.9500 . ?
C15' C16' 1.383(3) . ?
C15' H15' 0.9500 . ?
C16' C17' 1.384(3) . ?
C16' H16' 0.9500 . ?
C17' H17' 0.9500 . ?
N1F C2F 1.339(4) . ?
N1F C6F 1.350(4) . ?
C2F C3F 1.388(5) . ?
C2F H2F 0.9500 . ?
C3F C4F 1.383(6) . ?
C3F H3F 0.9500 . ?
C4F C5F 1.370(6) . ?
C4F H4F 0.9500 . ?
C5F C6F 1.380(5) . ?
C5F H5F 0.9500 . ?
C6F C7F 1.499(5) . ?
C7F N8F 1.471(4) . ?
C7F H7FA 0.9900 . ?
C7F H7FB 0.9900 . ?
N8F C9F 1.299(4) . ?
C9F O10F 1.268(3) . ?
C9F C11F 1.532(4) . ?
O10F Cu1B 2.1506(18) 2_656 ?
O10F Cu2B 2.284(2) 2_656 ?
C11F C12F 1.511(4) . ?
C11F H11M 0.9900 . ?
C11F H11N 0.9900 . ?
C12F C17F 1.379(5) . ?
C12F C13F 1.391(4) . ?
C13F C14F 1.388(4) . ?
C13F H13F 0.9500 . ?
C14F C15F 1.370(5) . ?
C14F H14F 0.9500 . ?
C15F C16F 1.375(6) . ?
C15F H15F 0.9500 . ?
C16F C17F 1.397(5) . ?
C16F H16F 0.9500 . ?
C17F H17F 0.9500 . ?
Cl1G O4G 1.432(2) . ?
Cl1G O3G 1.4389(19) . ?
Cl1G O1G 1.444(2) . ?
Cl1G O2G 1.4461(19) . ?
Cl1H O3H 1.426(3) . ?
Cl1H O2H 1.426(3) . ?
Cl1H O1H 1.436(2) . ?
Cl1H O4H 1.451(3) . ?
Cl1I O1I 1.421(3) . ?
Cl1I O2I 1.421(3) . ?
Cl1I O4I 1.424(3) . ?
Cl1I O3I 1.424(3) . ?
Cl1' O3I' 1.420(3) . ?
Cl1' O4I' 1.421(3) . ?
Cl1' O2I' 1.422(3) . ?
Cl1' O1I' 1.427(3) . ?
N1S C2S 1.105(6) . ?
C2S C3S 1.457(7) . ?
C3S H3S1 0.9800 . ?
C3S H3S2 0.9800 . ?
C3S H3S3 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1A H1AO O1G 0.90 2.22 3.023(3) 148.4 .
O1A H1AO O2G 0.90 2.22 3.025(2) 148.4 .
O2A H2AO O1H 0.90 1.93 2.832(3) 180.0 .
O1B H1BO O1I 0.90 1.96 2.833(5) 162.9 .
O1B H1BO O1I' 0.90 2.01 2.889(5) 163.9 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N8A Cu1A Cu2A N8B -145.75(11) . . . . ?
O2A Cu1A Cu2A N8B 23.49(11) . . . . ?
N1A Cu1A Cu2A N8B -12.85(11) . . . . ?
O1A Cu1A Cu2A N8B -174.46(11) . . . . ?
O10D Cu1A Cu2A N8B 110.13(9) . . . . ?
Cu3A Cu1A Cu2A N8B 156.07(8) . . . . ?
N8A Cu1A Cu2A O1A 28.71(10) . . . . ?
O2A Cu1A Cu2A O1A -162.05(10) . . . . ?
N1A Cu1A Cu2A O1A 161.61(10) . . . . ?
O10D Cu1A Cu2A O1A -75.41(8) . . . . ?
Cu3A Cu1A Cu2A O1A -29.47(7) . . . . ?
N8A Cu1A Cu2A N1B -23.06(12) . . . . ?
O2A Cu1A Cu2A N1B 146.18(11) . . . . ?
N1A Cu1A Cu2A N1B 109.84(11) . . . . ?
O1A Cu1A Cu2A N1B -51.77(11) . . . . ?
O10D Cu1A Cu2A N1B -127.18(9) . . . . ?
Cu3A Cu1A Cu2A N1B -81.24(9) . . . . ?
N8A Cu1A Cu2A O2A -169.24(11) . . . . ?
N1A Cu1A Cu2A O2A -36.34(10) . . . . ?
O1A Cu1A Cu2A O2A 162.05(10) . . . . ?
O10D Cu1A Cu2A O2A 86.64(8) . . . . ?
Cu3A Cu1A Cu2A O2A 132.58(7) . . . . ?
N8A Cu1A Cu2A O10C 113.60(9) . . . . ?
O2A Cu1A Cu2A O10C -77.16(8) . . . . ?
N1A Cu1A Cu2A O10C -113.50(9) . . . . ?
O1A Cu1A Cu2A O10C 84.89(8) . . . . ?
O10D Cu1A Cu2A O10C 9.48(6) . . . . ?
Cu3A Cu1A Cu2A O10C 55.43(4) . . . . ?
N8A Cu1A Cu2A Cu4A 157.41(8) . . . . ?
O2A Cu1A Cu2A Cu4A -33.35(7) . . . . ?
N1A Cu1A Cu2A Cu4A -69.69(8) . . . . ?
O1A Cu1A Cu2A Cu4A 128.70(7) . . . . ?
O10D Cu1A Cu2A Cu4A 53.29(4) . . . . ?
Cu3A Cu1A Cu2A Cu4A 99.234(15) . . . . ?
N8A Cu1A Cu3A O10A -4.51(8) . . . . ?
O2A Cu1A Cu3A O10A 167.66(7) . . . . ?
N1A Cu1A Cu3A O10A -60.72(13) . . . . ?
O1A Cu1A Cu3A O10A 106.49(9) . . . . ?
O10D Cu1A Cu3A O10A -106.93(8) . . . . ?
Cu2A Cu1A Cu3A O10A 136.95(6) . . . . ?
N8A Cu1A Cu3A N8C 173.53(9) . . . . ?
O2A Cu1A Cu3A N8C -14.30(8) . . . . ?
N1A Cu1A Cu3A N8C 117.32(14) . . . . ?
O1A Cu1A Cu3A N8C -75.47(10) . . . . ?
O10D Cu1A Cu3A N8C 71.11(9) . . . . ?
Cu2A Cu1A Cu3A N8C -45.01(7) . . . . ?
N8A Cu1A Cu3A O1A -110.99(9) . . . . ?
O2A Cu1A Cu3A O1A 61.17(8) . . . . ?
N1A Cu1A Cu3A O1A -167.21(14) . . . . ?
O10D Cu1A Cu3A O1A 146.59(9) . . . . ?
Cu2A Cu1A Cu3A O1A 30.46(7) . . . . ?
N8A Cu1A Cu3A N1C 42.18(15) . . . . ?
O2A Cu1A Cu3A N1C -145.65(15) . . . . ?
N1A Cu1A Cu3A N1C -14.04(19) . . . . ?
O1A Cu1A Cu3A N1C 153.17(16) . . . . ?
O10D Cu1A Cu3A N1C -60.24(15) . . . . ?
Cu2A Cu1A Cu3A N1C -176.37(14) . . . . ?
N8B Cu2A Cu4A O10B -2.66(9) . . . . ?
O1A Cu2A Cu4A O10B 170.83(7) . . . . ?
N1B Cu2A Cu4A O10B -40.5(2) . . . . ?
O2A Cu2A Cu4A O10B 104.86(9) . . . . ?
O10C Cu2A Cu4A O10B -110.16(8) . . . . ?
Cu1A Cu2A Cu4A O10B 138.42(6) . . . . ?
N8B Cu2A Cu4A N8D -174.52(10) . . . . ?
O1A Cu2A Cu4A N8D -1.03(9) . . . . ?
N1B Cu2A Cu4A N8D 147.6(2) . . . . ?
O2A Cu2A Cu4A N8D -67.00(10) . . . . ?
O10C Cu2A Cu4A N8D 77.98(10) . . . . ?
Cu1A Cu2A Cu4A N8D -33.44(8) . . . . ?
N8B Cu2A Cu4A O2A -107.52(10) . . . . ?
O1A Cu2A Cu4A O2A 65.97(8) . . . . ?
N1B Cu2A Cu4A O2A -145.4(2) . . . . ?
O10C Cu2A Cu4A O2A 144.97(9) . . . . ?
Cu1A Cu2A Cu4A O2A 33.55(7) . . . . ?
N8B Cu2A Cu4A N1D 53.91(14) . . . . ?
O1A Cu2A Cu4A N1D -132.60(13) . . . . ?
N1B Cu2A Cu4A N1D 16.1(2) . . . . ?
O2A Cu2A Cu4A N1D 161.43(14) . . . . ?
O10C Cu2A Cu4A N1D -53.59(13) . . . . ?
Cu1A Cu2A Cu4A N1D -165.01(12) . . . . ?
N8B Cu2A Cu4A O10C 107.50(9) . . . . ?
O1A Cu2A Cu4A O10C -79.01(8) . . . . ?
N1B Cu2A Cu4A O10C 69.7(2) . . . . ?
O2A Cu2A Cu4A O10C -144.97(9) . . . . ?
Cu1A Cu2A Cu4A O10C -111.42(6) . . . . ?
N1B Cu2A O1A Cu3A -109.27(11) . . . . ?
O2A Cu2A O1A Cu3A 96.84(11) . . . . ?
O10C Cu2A O1A Cu3A 13.65(10) . . . . ?
Cu1A Cu2A O1A Cu3A 108.42(12) . . . . ?
Cu4A Cu2A O1A Cu3A 60.56(10) . . . . ?
N1B Cu2A O1A Cu1A 142.31(8) . . . . ?
O2A Cu2A O1A Cu1A -11.58(6) . . . . ?
O10C Cu2A O1A Cu1A -94.77(7) . . . . ?
Cu4A Cu2A O1A Cu1A -47.86(6) . . . . ?
O10A Cu3A O1A Cu2A -174.56(11) . . . . ?
N8C Cu3A O1A Cu2A 10.12(12) . . . . ?
N1C Cu3A O1A Cu2A 105.1(2) . . . . ?
Cu1A Cu3A O1A Cu2A -106.86(12) . . . . ?
O10A Cu3A O1A Cu1A -67.70(7) . . . . ?
N8C Cu3A O1A Cu1A 116.98(8) . . . . ?
N1C Cu3A O1A Cu1A -148.09(18) . . . . ?
N8A Cu1A O1A Cu2A -159.52(7) . . . . ?
O2A Cu1A O1A Cu2A 12.16(6) . . . . ?
N1A Cu1A O1A Cu2A -72.6(3) . . . . ?
O10D Cu1A O1A Cu2A 106.58(7) . . . . ?
Cu3A Cu1A O1A Cu2A 132.46(9) . . . . ?
N8A Cu1A O1A Cu3A 68.02(8) . . . . ?
O2A Cu1A O1A Cu3A -120.30(7) . . . . ?
N1A Cu1A O1A Cu3A 154.9(3) . . . . ?
O10D Cu1A O1A Cu3A -25.88(6) . . . . ?
Cu2A Cu1A O1A Cu3A -132.46(9) . . . . ?
N1A Cu1A O2A Cu4A -99.66(10) . . . . ?
O1A Cu1A O2A Cu4A 94.27(10) . . . . ?
O10D Cu1A O2A Cu4A 7.80(10) . . . . ?
Cu2A Cu1A O2A Cu4A 106.02(11) . . . . ?
Cu3A Cu1A O2A Cu4A 60.08(9) . . . . ?
N1A Cu1A O2A Cu2A 154.31(7) . . . . ?
O1A Cu1A O2A Cu2A -11.76(6) . . . . ?
O10D Cu1A O2A Cu2A -98.22(7) . . . . ?
Cu3A Cu1A O2A Cu2A -45.94(6) . . . . ?
O10B Cu4A O2A Cu1A -174.34(10) . . . . ?
N8D Cu4A O2A Cu1A 21.42(11) . . . . ?
N1D Cu4A O2A Cu1A 115.2(3) . . . . ?
O10C Cu4A O2A Cu1A -80.67(9) . . . . ?
Cu2A Cu4A O2A Cu1A -105.12(11) . . . . ?
O10B Cu4A O2A Cu2A -69.22(7) . . . . ?
N8D Cu4A O2A Cu2A 126.54(8) . . . . ?
N1D Cu4A O2A Cu2A -139.7(3) . . . . ?
O10C Cu4A O2A Cu2A 24.46(6) . . . . ?
N8B Cu2A O2A Cu1A -162.75(8) . . . . ?
O1A Cu2A O2A Cu1A 12.22(6) . . . . ?
N1B Cu2A O2A Cu1A -79.69(19) . . . . ?
O10C Cu2A O2A Cu1A 100.85(7) . . . . ?
Cu4A Cu2A O2A Cu1A 126.31(9) . . . . ?
N8B Cu2A O2A Cu4A 70.94(8) . . . . ?
O1A Cu2A O2A Cu4A -114.10(7) . . . . ?
N1B Cu2A O2A Cu4A 154.00(16) . . . . ?
O10C Cu2A O2A Cu4A -25.46(7) . . . . ?
Cu1A Cu2A O2A Cu4A -126.31(9) . . . . ?
N8A Cu1A N1A C6A 9.61(16) . . . . ?
O2A Cu1A N1A C6A -161.92(16) . . . . ?
O1A Cu1A N1A C6A -78.8(4) . . . . ?
O10D Cu1A N1A C6A 102.01(16) . . . . ?
Cu2A Cu1A N1A C6A -138.10(13) . . . . ?
Cu3A Cu1A N1A C6A 65.3(2) . . . . ?
N8A Cu1A N1A C2A -170.8(2) . . . . ?
O2A Cu1A N1A C2A 17.7(2) . . . . ?
O1A Cu1A N1A C2A 100.8(3) . . . . ?
O10D Cu1A N1A C2A -78.4(2) . . . . ?
Cu2A Cu1A N1A C2A 41.5(2) . . . . ?
Cu3A Cu1A N1A C2A -115.07(19) . . . . ?
C6A N1A C2A C3A 0.1(3) . . . . ?
Cu1A N1A C2A C3A -179.47(18) . . . . ?
N1A C2A C3A C4A -0.4(4) . . . . ?
C2A C3A C4A C5A 0.3(4) . . . . ?
C3A C4A C5A C6A 0.0(4) . . . . ?
C2A N1A C6A C5A 0.3(3) . . . . ?
Cu1A N1A C6A C5A 179.88(19) . . . . ?
C2A N1A C6A C7A -179.6(2) . . . . ?
Cu1A N1A C6A C7A 0.0(3) . . . . ?
C4A C5A C6A N1A -0.3(4) . . . . ?
C4A C5A C6A C7A 179.5(2) . . . . ?
N1A C6A C7A N8A -13.4(3) . . . . ?
C5A C6A C7A N8A 166.7(2) . . . . ?
C6A C7A N8A C9A -160.3(2) . . . . ?
C6A C7A N8A Cu1A 21.0(2) . . . . ?
O2A Cu1A N8A C9A -108.1(5) . . . . ?
O1A Cu1A N8A C9A -30.0(2) . . . . ?
O10D Cu1A N8A C9A 57.5(2) . . . . ?
Cu2A Cu1A N8A C9A -48.4(2) . . . . ?
Cu3A Cu1A N8A C9A 6.68(19) . . . . ?
N1A Cu1A N8A C7A -17.41(16) . . . . ?
O1A Cu1A N8A C7A 148.62(16) . . . . ?
O10D Cu1A N8A C7A -123.93(16) . . . . ?
Cu2A Cu1A N8A C7A 130.17(14) . . . . ?
Cu3A Cu1A N8A C7A -174.75(16) . . . . ?
C7A N8A C9A O10A 175.3(2) . . . . ?
Cu1A N8A C9A O10A -6.2(3) . . . . ?
C7A N8A C9A C11A -5.4(3) . . . . ?
Cu1A N8A C9A C11A 173.04(18) . . . . ?
N8A C9A O10A Cu3A -1.4(4) . . . . ?
C11A C9A O10A Cu3A 179.34(18) . . . . ?
O1A Cu3A O10A C9A 43.4(2) . . . . ?
N1C Cu3A O10A C9A -157.5(2) . . . . ?
Cu1A Cu3A O10A C9A 4.6(2) . . . . ?
O10A C9A C11A C12A 2.8(3) . . . . ?
N8A C9A C11A C12A -176.5(2) . . . . ?
C9A C11A C12A C17A -101.8(3) . . . . ?
C9A C11A C12A C13A 77.3(3) . . . . ?
C17A C12A C13A C14A -0.3(4) . . . . ?
C11A C12A C13A C14A -179.4(2) . . . . ?
C12A C13A C14A C15A 0.7(4) . . . . ?
C13A C14A C15A C16A -0.8(4) . . . . ?
C14A C15A C16A C17A 0.5(4) . . . . ?
C13A C12A C17A C16A 0.0(4) . . . . ?
C11A C12A C17A C16A 179.1(2) . . . . ?
C15A C16A C17A C12A -0.1(4) . . . . ?
N8B Cu2A N1B C6B 10.82(18) . . . . ?
O1A Cu2A N1B C6B -162.85(18) . . . . ?
O2A Cu2A N1B C6B -74.8(3) . . . . ?
O10C Cu2A N1B C6B 104.58(18) . . . . ?
Cu1A Cu2A N1B C6B -130.22(16) . . . . ?
Cu4A Cu2A N1B C6B 48.5(3) . . . . ?
N8B Cu2A N1B C2B -176.9(2) . . . . ?
O1A Cu2A N1B C2B 9.5(2) . . . . ?
O2A Cu2A N1B C2B 97.5(3) . . . . ?
O10C Cu2A N1B C2B -83.1(2) . . . . ?
Cu1A Cu2A N1B C2B 42.1(2) . . . . ?
Cu4A Cu2A N1B C2B -139.23(19) . . . . ?
C6B N1B C2B C3B 1.0(4) . . . . ?
Cu2A N1B C2B C3B -171.0(2) . . . . ?
N1B C2B C3B C4B -0.2(4) . . . . ?
C2B C3B C4B C5B -0.2(5) . . . . ?
C3B C4B C5B C6B -0.2(5) . . . . ?
C2B N1B C6B C5B -1.3(4) . . . . ?
Cu2A N1B C6B C5B 171.6(2) . . . . ?
C2B N1B C6B C7B 178.1(2) . . . . ?
Cu2A N1B C6B C7B -9.0(3) . . . . ?
C4B C5B C6B N1B 1.0(4) . . . . ?
C4B C5B C6B C7B -178.4(3) . . . . ?
N1B C6B C7B N8B 0.6(3) . . . . ?
C5B C6B C7B N8B 180.0(3) . . . . ?
C6B C7B N8B C9B -174.9(2) . . . . ?
C6B C7B N8B Cu2A 8.4(3) . . . . ?
N1B Cu2A N8B C9B 173.0(2) . . . . ?
O2A Cu2A N8B C9B -32.9(2) . . . . ?
O10C Cu2A N8B C9B 50.5(2) . . . . ?
Cu1A Cu2A N8B C9B -47.8(2) . . . . ?
Cu4A Cu2A N8B C9B 5.0(2) . . . . ?
N1B Cu2A N8B C7B -10.52(19) . . . . ?
O2A Cu2A N8B C7B 143.66(18) . . . . ?
O10C Cu2A N8B C7B -132.97(18) . . . . ?
Cu1A Cu2A N8B C7B 128.73(16) . . . . ?
Cu4A Cu2A N8B C7B -178.54(19) . . . . ?
C7B N8B C9B O10B 177.8(2) . . . . ?
Cu2A N8B C9B O10B -5.8(4) . . . . ?
C7B N8B C9B C11B -3.2(4) . . . . ?
Cu2A N8B C9B C11B 173.1(2) . . . . ?
N8B C9B O10B Cu4A 1.6(4) . . . . ?
C11B C9B O10B Cu4A -177.4(2) . . . . ?
N8D Cu4A O10B C9B 157.5(3) . . . . ?
O2A Cu4A O10B C9B 41.0(2) . . . . ?
N1D Cu4A O10B C9B -152.9(2) . . . . ?
O10C Cu4A O10B C9B -40.7(2) . . . . ?
Cu2A Cu4A O10B C9B 1.5(2) . . . . ?
O10B C9B C11B C12B -11.3(4) . . . . ?
N8B C9B C11B C12B 169.7(3) . . . . ?
C9B C11B C12B C13B 72.2(4) . . . . ?
C9B C11B C12B C17B -106.4(3) . . . . ?
C17B C12B C13B C14B -2.4(6) . . . . ?
C11B C12B C13B C14B 179.0(4) . . . . ?
C12B C13B C14B C15B 0.6(7) . . . . ?
C13B C14B C15B C16B 1.1(7) . . . . ?
C14B C15B C16B C17B -0.8(7) . . . . ?
C13B C12B C17B C16B 2.8(6) . . . . ?
C11B C12B C17B C16B -178.6(4) . . . . ?
C15B C16B C17B C12B -1.2(7) . . . . ?
O10A Cu3A N1C C6C -172.82(18) . . . . ?
N8C Cu3A N1C C6C 5.92(17) . . . . ?
O1A Cu3A N1C C6C -92.2(3) . . . . ?
Cu1A Cu3A N1C C6C 142.56(14) . . . . ?
O10A Cu3A N1C C2C -0.7(2) . . . . ?
N8C Cu3A N1C C2C 178.1(2) . . . . ?
O1A Cu3A N1C C2C 79.9(3) . . . . ?
Cu1A Cu3A N1C C2C -45.3(3) . . . . ?
C6C N1C C2C C3C 0.0(4) . . . . ?
Cu3A N1C C2C C3C -171.8(2) . . . . ?
N1C C2C C3C C4C -1.4(5) . . . . ?
C2C C3C C4C C5C 1.2(5) . . . . ?
C3C C4C C5C C6C 0.3(4) . . . . ?
C2C N1C C6C C5C 1.6(4) . . . . ?
Cu3A N1C C6C C5C 174.4(2) . . . . ?
C2C N1C C6C C7C -177.5(2) . . . . ?
Cu3A N1C C6C C7C -4.7(3) . . . . ?
C4C C5C C6C N1C -1.8(4) . . . . ?
C4C C5C C6C C7C 177.3(3) . . . . ?
N1C C6C C7C N8C -0.1(3) . . . . ?
C5C C6C C7C N8C -179.2(2) . . . . ?
C6C C7C N8C C9C -175.8(2) . . . . ?
C6C C7C N8C Cu3A 5.0(3) . . . . ?
O1A Cu3A N8C C9C -26.2(2) . . . . ?
N1C Cu3A N8C C9C 175.0(2) . . . . ?
Cu1A Cu3A N8C C9C 13.7(2) . . . . ?
O1A Cu3A N8C C7C 152.84(18) . . . . ?
N1C Cu3A N8C C7C -5.93(18) . . . . ?
Cu1A Cu3A N8C C7C -167.29(16) . . . . ?
C7C N8C C9C O10C -179.9(2) . . . . ?
Cu3A N8C C9C O10C -0.9(4) . . . . ?
C7C N8C C9C C11C -1.6(4) . . . . ?
Cu3A N8C C9C C11C 177.40(18) . . . . ?
N8C C9C O10C Cu2A 52.0(3) . . . . ?
C11C C9C O10C Cu2A -126.3(2) . . . . ?
N8C C9C O10C Cu4A -91.5(3) . . . . ?
C11C C9C O10C Cu4A 90.2(3) . . . . ?
N8B Cu2A O10C C9C 131.7(2) . . . . ?
O1A Cu2A O10C C9C -53.0(2) . . . . ?
N1B Cu2A O10C C9C 45.4(2) . . . . ?
O2A Cu2A O10C C9C -134.9(2) . . . . ?
Cu1A Cu2A O10C C9C -95.6(2) . . . . ?
Cu4A Cu2A O10C C9C -156.6(2) . . . . ?
N8B Cu2A O10C Cu4A -71.71(7) . . . . ?
O1A Cu2A O10C Cu4A 103.67(6) . . . . ?
N1B Cu2A O10C Cu4A -157.96(8) . . . . ?
O2A Cu2A O10C Cu4A 21.76(6) . . . . ?
Cu1A Cu2A O10C Cu4A 61.05(4) . . . . ?
O10B Cu4A O10C C9C -142.0(2) . . . . ?
N8D Cu4A O10C C9C 32.5(2) . . . . ?
O2A Cu4A O10C C9C 130.2(2) . . . . ?
N1D Cu4A O10C C9C -54.1(2) . . . . ?
Cu2A Cu4A O10C C9C 152.6(3) . . . . ?
O10B Cu4A O10C Cu2A 65.40(7) . . . . ?
N8D Cu4A O10C Cu2A -120.09(7) . . . . ?
O2A Cu4A O10C Cu2A -22.43(6) . . . . ?
N1D Cu4A O10C Cu2A 153.26(7) . . . . ?
O10C C9C C11C C12C 3.2(4) . . . . ?
N8C C9C C11C C12C -175.1(2) . . . . ?
C9C C11C C12C C17C 57.7(4) . . . . ?
C9C C11C C12C C13C -123.7(3) . . . . ?
C17C C12C C13C C14C 0.9(5) . . . . ?
C11C C12C C13C C14C -177.7(3) . . . . ?
C12C C13C C14C C15C -0.3(5) . . . . ?
C13C C14C C15C C16C -0.5(6) . . . . ?
C14C C15C C16C C17C 0.6(6) . . . . ?
C13C C12C C17C C16C -0.8(5) . . . . ?
C11C C12C C17C C16C 177.8(3) . . . . ?
C15C C16C C17C C12C 0.0(6) . . . . ?
O10B Cu4A N1D C6D -152.3(2) . . . . ?
N8D Cu4A N1D C6D 14.4(2) . . . . ?
O2A Cu4A N1D C6D -81.6(4) . . . . ?
O10C Cu4A N1D C6D 115.35(19) . . . . ?
Cu2A Cu4A N1D C6D 153.77(15) . . . . ?
O10B Cu4A N1D C2D 23.4(2) . . . . ?
N8D Cu4A N1D C2D -169.9(2) . . . . ?
O2A Cu4A N1D C2D 94.1(3) . . . . ?
O10C Cu4A N1D C2D -69.0(2) . . . . ?
Cu2A Cu4A N1D C2D -30.5(3) . . . . ?
C6D N1D C2D C3D 0.2(4) . . . . ?
Cu4A N1D C2D C3D -175.4(2) . . . . ?
N1D C2D C3D C4D 1.0(4) . . . . ?
C2D C3D C4D C5D -0.8(5) . . . . ?
C3D C4D C5D C6D -0.4(5) . . . . ?
C2D N1D C6D C5D -1.5(4) . . . . ?
Cu4A N1D C6D C5D 174.5(2) . . . . ?
C2D N1D C6D C7D 179.9(3) . . . . ?
Cu4A N1D C6D C7D -4.1(3) . . . . ?
C4D C5D C6D N1D 1.6(5) . . . . ?
C4D C5D C6D C7D -179.9(3) . . . . ?
N1D C6D C7D N8D -13.1(4) . . . . ?
C5D C6D C7D N8D 168.2(3) . . . . ?
C6D C7D N8D C9D -157.4(2) . . . . ?
C6D C7D N8D Cu4A 24.2(3) . . . . ?
O10B Cu4A N8D C9D -149.4(2) . . . . ?
O2A Cu4A N8D C9D -34.5(2) . . . . ?
N1D Cu4A N8D C9D 160.4(2) . . . . ?
O10C Cu4A N8D C9D 49.2(2) . . . . ?
Cu2A Cu4A N8D C9D 3.4(3) . . . . ?
O10B Cu4A N8D C7D 28.8(4) . . . . ?
O2A Cu4A N8D C7D 143.73(19) . . . . ?
N1D Cu4A N8D C7D -21.4(2) . . . . ?
O10C Cu4A N8D C7D -132.60(19) . . . . ?
Cu2A Cu4A N8D C7D -178.42(17) . . . . ?
C7D N8D C9D O10D 175.7(2) . . . . ?
Cu4A N8D C9D O10D -6.2(4) . . . . ?
C7D N8D C9D C11D -5.6(4) . . . . ?
Cu4A N8D C9D C11D 172.48(18) . . . . ?
N8D C9D O10D Cu1A 59.5(3) . . . . ?
C11D C9D O10D Cu1A -119.2(2) . . . . ?
N8A Cu1A O10D C9D 126.67(17) . . . . ?
O2A Cu1A O10D C9D -55.43(17) . . . . ?
N1A Cu1A O10D C9D 42.28(18) . . . . ?
O1A Cu1A O10D C9D -137.52(17) . . . . ?
Cu2A Cu1A O10D C9D -98.11(16) . . . . ?
Cu3A Cu1A O10D C9D -158.04(18) . . . . ?
O10D C9D C11D C12D 4.3(3) . . . . ?
N8D C9D C11D C12D -174.5(2) . . . . ?
C9D C11D C12D C17D 69.8(3) . . . . ?
C9D C11D C12D C13D -114.0(3) . . . . ?
C17D C12D C13D C14D -1.6(4) . . . . ?
C11D C12D C13D C14D -177.8(3) . . . . ?
C12D C13D C14D C15D 0.1(5) . . . . ?
C13D C14D C15D C16D 1.7(5) . . . . ?
C14D C15D C16D C17D -1.9(5) . . . . ?
C13D C12D C17D C16D 1.4(5) . . . . ?
C11D C12D C17D C16D 177.6(3) . . . . ?
C15D C16D C17D C12D 0.4(5) . . . . ?
N8E Cu1B Cu2B O10E 1.08(9) . . . . ?
O1B Cu1B Cu2B O10E -171.91(8) 2_656 . . . ?
N1E Cu1B Cu2B O10E 57.48(17) . . . . ?
O1B Cu1B Cu2B O10E -106.46(10) . . . . ?
O10F Cu1B Cu2B O10E 104.37(9) 2_656 . . . ?
Cu1B Cu1B Cu2B O10E -139.06(7) 2_656 . . . ?
N8E Cu1B Cu2B O1B 107.54(10) . . . . ?
O1B Cu1B Cu2B O1B -65.45(8) 2_656 . . . ?
N1E Cu1B Cu2B O1B 163.94(17) . . . . ?
O10F Cu1B Cu2B O1B -149.17(10) 2_656 . . . ?
Cu1B Cu1B Cu2B O1B -32.60(8) 2_656 . . . ?
N8E Cu1B Cu2B N8F 177.60(11) . . . . ?
O1B Cu1B Cu2B N8F 4.62(11) 2_656 . . . ?
N1E Cu1B Cu2B N8F -125.99(18) . . . . ?
O1B Cu1B Cu2B N8F 70.07(12) . . . . ?
O10F Cu1B Cu2B N8F -79.10(11) 2_656 . . . ?
Cu1B Cu1B Cu2B N8F 37.47(9) 2_656 . . . ?
N8E Cu1B Cu2B N1F -67.16(15) . . . . ?
O1B Cu1B Cu2B N1F 119.86(15) 2_656 . . . ?
N1E Cu1B Cu2B N1F -10.8(2) . . . . ?
O1B Cu1B Cu2B N1F -174.70(16) . . . . ?
O10F Cu1B Cu2B N1F 36.13(15) 2_656 . . . ?
Cu1B Cu1B Cu2B N1F 152.71(14) 2_656 . . . ?
N8E Cu1B Cu2B O10F -103.29(9) . . . 2_656 ?
O1B Cu1B Cu2B O10F 83.72(9) 2_656 . . 2_656 ?
N1E Cu1B Cu2B O10F -46.89(17) . . . 2_656 ?
O1B Cu1B Cu2B O10F 149.17(10) . . . 2_656 ?
Cu1B Cu1B Cu2B O10F 116.58(7) 2_656 . . 2_656 ?
O10E Cu2B O1B Cu1B 172.73(12) . . . 2_656 ?
N8F Cu2B O1B Cu1B -18.52(14) . . . 2_656 ?
O10F Cu2B O1B Cu1B 83.28(11) 2_656 . . 2_656 ?
Cu1B Cu2B O1B Cu1B 104.67(14) . . . 2_656 ?
O10E Cu2B O1B Cu1B 68.05(9) . . . . ?
N8F Cu2B O1B Cu1B -123.20(10) . . . . ?
O10F Cu2B O1B Cu1B -21.39(7) 2_656 . . . ?
N8E Cu1B O1B Cu1B 160.24(9) . . . 2_656 ?
O1B Cu1B O1B Cu1B -13.51(11) 2_656 . . 2_656 ?
N1E Cu1B O1B Cu1B 78.2(3) . . . 2_656 ?
O10F Cu1B O1B Cu1B -105.71(8) 2_656 . . 2_656 ?
Cu2B Cu1B O1B Cu1B -128.40(11) . . . 2_656 ?
N8E Cu1B O1B Cu2B -71.37(9) . . . . ?
O1B Cu1B O1B Cu2B 114.88(5) 2_656 . . . ?
N1E Cu1B O1B Cu2B -153.4(3) . . . . ?
O10F Cu1B O1B Cu2B 22.69(7) 2_656 . . . ?
Cu1B Cu1B O1B Cu2B 128.40(11) 2_656 . . . ?
N8E Cu1B N1E C2E 170.7(3) . . . . ?
O1B Cu1B N1E C2E -16.2(2) 2_656 . . . ?
O1B Cu1B N1E C2E -105.6(4) . . . . ?
O10F Cu1B N1E C2E 78.6(2) 2_656 . . . ?
Cu1B Cu1B N1E C2E -43.5(3) 2_656 . . . ?
Cu2B Cu1B N1E C2E 114.5(2) . . . . ?
N8E Cu1B N1E C6E -13.26(19) . . . . ?
O1B Cu1B N1E C6E 159.79(18) 2_656 . . . ?
O1B Cu1B N1E C6E 70.4(4) . . . . ?
O10F Cu1B N1E C6E -105.39(19) 2_656 . . . ?
Cu1B Cu1B N1E C6E 132.50(16) 2_656 . . . ?
Cu2B Cu1B N1E C6E -69.4(3) . . . . ?
C6E N1E C2E C3E -1.3(4) . . . . ?
Cu1B N1E C2E C3E 174.6(2) . . . . ?
N1E C2E C3E C4E 0.0(5) . . . . ?
C2E C3E C4E C5E 1.1(5) . . . . ?
C3E C4E C5E C6E -1.0(5) . . . . ?
C2E N1E C6E C5E 1.3(4) . . . . ?
Cu1B N1E C6E C5E -175.0(2) . . . . ?
C2E N1E C6E C7E -178.1(3) . . . . ?
Cu1B N1E C6E C7E 5.5(3) . . . . ?
C4E C5E C6E N1E -0.2(5) . . . . ?
C4E C5E C6E C7E 179.2(3) . . . . ?
N1E C6E C7E N8E 9.0(3) . . . . ?
C5E C6E C7E N8E -170.4(3) . . . . ?
C6E C7E N8E C9E 157.1(2) . . . . ?
C6E C7E N8E Cu1B -19.7(3) . . . . ?
N1E Cu1B N8E C9E -158.2(2) . . . . ?
O1B Cu1B N8E C9E 37.8(2) . . . . ?
O10F Cu1B N8E C9E -47.4(2) 2_656 . . . ?
Cu1B Cu1B N8E C9E 55.2(3) 2_656 . . . ?
Cu2B Cu1B N8E C9E -0.3(2) . . . . ?
N1E Cu1B N8E C7E 18.38(18) . . . . ?
O1B Cu1B N8E C7E -145.57(18) . . . . ?
O10F Cu1B N8E C7E 129.24(18) 2_656 . . . ?
Cu1B Cu1B N8E C7E -128.17(16) 2_656 . . . ?
Cu2B Cu1B N8E C7E 176.27(18) . . . . ?
C7E N8E C9E O10E -177.6(3) . . . . ?
Cu1B N8E C9E O10E -1.2(4) . . . . ?
C7E N8E C9E C11E 2.8(4) . . . . ?
Cu1B N8E C9E C11E 179.2(2) . . . . ?
N8E C9E O10E Cu2B 3.3(4) . . . . ?
C11E C9E O10E Cu2B -177.1(2) . . . . ?
O1B Cu2B O10E C9E -42.0(3) . . . . ?
N8F Cu2B O10E C9E -170.0(4) . . . . ?
N1F Cu2B O10E C9E 142.7(3) . . . . ?
O10F Cu2B O10E C9E 40.6(3) 2_656 . . . ?
Cu1B Cu2B O10E C9E -2.6(2) . . . . ?
O10E C9E C11E C12' 7.0(4) . . . . ?
N8E C9E C11E C12' -173.4(3) . . . . ?
O10E C9E C11E C12E 18.8(4) . . . . ?
N8E C9E C11E C12E -161.6(3) . . . . ?
C9E C11E C12E C13E -91.5(3) . . . . ?
C9E C11E C12E C17E 88.6(3) . . . . ?
C17E C12E C13E C14E 0.1(3) . . . . ?
C11E C12E C13E C14E -179.8(2) . . . . ?
C12E C13E C14E C15E -0.5(5) . . . . ?
C13E C14E C15E C16E 0.6(6) . . . . ?
C14E C15E C16E C17E -0.4(6) . . . . ?
C15E C16E C17E C12E 0.1(6) . . . . ?
C13E C12E C17E C16E 0.1(4) . . . . ?
C11E C12E C17E C16E -180.0(3) . . . . ?
C9E C11E C12' C13' -88.7(3) . . . . ?
C9E C11E C12' C17' 91.4(4) . . . . ?
C17' C12' C13' C14' -0.1(3) . . . . ?
C11E C12' C13' C14' -180.0(2) . . . . ?
C12' C13' C14' C15' -0.2(5) . . . . ?
C13' C14' C15' C16' 0.6(6) . . . . ?
C14' C15' C16' C17' -0.6(6) . . . . ?
C13' C12' C17' C16' 0.0(5) . . . . ?
C11E C12' C17' C16' 180.0(3) . . . . ?
C15' C16' C17' C12' 0.3(6) . . . . ?
O10E Cu2B N1F C2F -24.0(3) . . . . ?
N8F Cu2B N1F C2F 166.4(4) . . . . ?
O10F Cu2B N1F C2F 65.1(3) 2_656 . . . ?
Cu1B Cu2B N1F C2F 39.9(4) . . . . ?
O10E Cu2B N1F C6F 156.5(3) . . . . ?
N8F Cu2B N1F C6F -13.0(3) . . . . ?
O10F Cu2B N1F C6F -114.4(3) 2_656 . . . ?
Cu1B Cu2B N1F C6F -139.5(2) . . . . ?
C6F N1F C2F C3F 0.9(6) . . . . ?
Cu2B N1F C2F C3F -178.5(3) . . . . ?
N1F C2F C3F C4F -2.2(7) . . . . ?
C2F C3F C4F C5F 2.1(8) . . . . ?
C3F C4F C5F C6F -0.8(8) . . . . ?
C2F N1F C6F C5F 0.5(6) . . . . ?
Cu2B N1F C6F C5F 180.0(3) . . . . ?
C2F N1F C6F C7F 178.7(4) . . . . ?
Cu2B N1F C6F C7F -1.8(4) . . . . ?
C4F C5F C6F N1F -0.5(7) . . . . ?
C4F C5F C6F C7F -178.6(4) . . . . ?
N1F C6F C7F N8F 21.8(5) . . . . ?
C5F C6F C7F N8F -160.0(4) . . . . ?
C6F C7F N8F C9F 147.6(3) . . . . ?
C6F C7F N8F Cu2B -31.3(4) . . . . ?
O10E Cu2B N8F C9F 158.1(3) . . . . ?
O1B Cu2B N8F C9F 31.1(3) . . . . ?
N1F Cu2B N8F C9F -153.9(3) . . . . ?
O10F Cu2B N8F C9F -53.3(3) 2_656 . . . ?
Cu1B Cu2B N8F C9F -8.0(3) . . . . ?
O10E Cu2B N8F C7F -23.1(5) . . . . ?
O1B Cu2B N8F C7F -150.1(2) . . . . ?
N1F Cu2B N8F C7F 24.9(3) . . . . ?
O10F Cu2B N8F C7F 125.5(2) 2_656 . . . ?
Cu1B Cu2B N8F C7F 170.8(2) . . . . ?
C7F N8F C9F O10F -175.5(3) . . . . ?
Cu2B N8F C9F O10F 3.2(4) . . . . ?
C7F N8F C9F C11F 6.7(5) . . . . ?
Cu2B N8F C9F C11F -174.6(2) . . . . ?
N8F C9F O10F Cu1B -56.1(3) . . . 2_656 ?
C11F C9F O10F Cu1B 121.9(2) . . . 2_656 ?
N8F C9F O10F Cu2B 81.9(4) . . . 2_656 ?
C11F C9F O10F Cu2B -100.1(3) . . . 2_656 ?
O10F C9F C11F C12F -64.7(3) . . . . ?
N8F C9F C11F C12F 113.3(3) . . . . ?
C9F C11F C12F C17F -84.3(3) . . . . ?
C9F C11F C12F C13F 94.3(3) . . . . ?
C17F C12F C13F C14F -0.2(4) . . . . ?
C11F C12F C13F C14F -178.8(3) . . . . ?
C12F C13F C14F C15F 1.1(4) . . . . ?
C13F C14F C15F C16F -1.0(5) . . . . ?
C14F C15F C16F C17F -0.1(5) . . . . ?
C13F C12F C17F C16F -0.9(5) . . . . ?
C11F C12F C17F C16F 177.7(3) . . . . ?
C15F C16F C17F C12F 1.1(5) . . . . ?
