#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/36/4063682.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_4063682
loop_
_publ_author_name
'Stollenz, Michael'
'Gehring, Henrike'
'Konstanzer, Vera'
'Fischer, Stefan'
'Dechert, Sebastian'
'Grosse, Christian'
'Meyer, Franc'
_publ_section_title
;
 From Pyrazolate-Based Binuclear Copper(I) Complexes to Octanuclear
 σ-Mesityl-Bridged μ4-Oxo-Cuprocuprates: Controlled Dioxygen Splitting
 by Organocopper Scaffolds
;
_journal_issue                   14
_journal_name_full               Organometallics
_journal_page_first              3708
_journal_paper_doi               10.1021/om100836j
_journal_volume                  30
_journal_year                    2011
_chemical_formula_moiety         '1.5(C74 H90 N12 O1 Cu8), (C4 H8 O)'
_chemical_formula_sum            'C115 H143 Cu12 N18 O2.5'
_chemical_formula_weight         2580.04
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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                 100.91(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   64.988(13)
_cell_length_b                   17.154(3)
_cell_length_c                   21.229(4)
_cell_measurement_reflns_used    9651
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      63.444
_cell_measurement_theta_min      2.667
_cell_volume                     23238(8)
_computing_cell_refinement       'Bruker AXS SAINT (v 7.40A, Bruker 2008)'
_computing_data_collection       'Proteum2 (v 2.2-RC7, Bruker 2006)'
_computing_data_reduction        'Bruker AXS SAINT (v 7.40A, Bruker 2008)'
_computing_molecular_graphics    'Bruker AXS SHELXTL (v 6.12)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.602
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker three circle diffractometer'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_monochromator  'mirror system'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       64
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            49878
_diffrn_reflns_theta_full        50.43
_diffrn_reflns_theta_max         50.43
_diffrn_reflns_theta_min         2.67
_diffrn_source                   'rotating anode'
_diffrn_source_type              'Bruker AXS'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.752
_exptl_absorpt_correction_T_max  0.7704
_exptl_absorpt_correction_T_min  0.6090
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            'yellow orange'
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             10616
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1598
_refine_ls_number_reflns         11778
_refine_ls_number_restraints     1992
_refine_ls_restrained_S_all      2.981
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0916
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0605P)²+30.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3067
_refine_ls_wR_factor_ref         0.3082
_reflns_number_gt                10874
_reflns_number_total             11778
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100836j_si_003.cif
_cod_data_source_block           3-stg77
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C115 H143 Cu12 N18 O2.50'
_cod_database_code               4063682
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
Cu1 Cu 0.31249(2) 0.57909(9) 0.15428(8) 0.0360(5) Uani 1 1 d U . .
O1 O 0.34219(10) 0.3834(4) 0.1602(3) 0.0381(15) Uani 1 1 d U . .
N1 N 0.33190(13) 0.6630(5) 0.1389(5) 0.040(2) Uani 1 1 d U . .
C1 C 0.29823(17) 0.5098(7) 0.0739(6) 0.039(2) Uani 1 1 d U . .
Cu2 Cu 0.37277(2) 0.57074(9) 0.13809(7) 0.0355(5) Uani 1 1 d U . .
N2 N 0.35280(13) 0.6599(5) 0.1395(4) 0.036(2) Uani 1 1 d U . .
C2 C 0.38717(17) 0.5180(7) 0.2267(5) 0.041(2) Uani 1 1 d U . .
Cu3 Cu 0.32083(2) 0.44718(9) 0.11919(8) 0.0378(5) Uani 1 1 d U . .
N3 N 0.29386(14) 0.6966(5) 0.1711(5) 0.043(2) Uani 1 1 d U . .
Cu4 Cu 0.36356(2) 0.45303(9) 0.18974(7) 0.0372(5) Uani 1 1 d U . .
N4 N 0.30722(14) 0.5628(6) 0.2453(4) 0.039(2) Uani 1 1 d U . .
Cu5 Cu 0.34678(3) 0.30925(9) 0.10103(8) 0.0419(5) Uani 1 1 d U A .
N5 N 0.39204(14) 0.6783(6) 0.1167(5) 0.042(2) Uani 1 1 d U . .
Cu6 Cu 0.33159(2) 0.32881(9) 0.22197(8) 0.0392(5) Uani 1 1 d U . .
N6 N 0.37907(13) 0.5410(5) 0.0492(4) 0.0355(19) Uani 1 1 d U . .
Cu7 Cu 0.32440(3) 0.20103(12) 0.05829(11) 0.0666(7) Uani 1 1 d U A .
Cu8 Cu 0.34062(3) 0.19430(11) 0.25165(10) 0.0608(6) Uani 1 1 d U A .
N11 N 0.3232(2) 0.1178(7) 0.1251(8) 0.095(3) Uani 1 1 d DU . .
C3 C 0.35413(19) 0.2399(8) 0.0370(7) 0.053(2) Uani 1 1 d U . .
N12 N 0.3281(2) 0.1159(6) 0.1882(8) 0.079(3) Uani 1 1 d DU A .
C4 C 0.32012(17) 0.2754(7) 0.2879(6) 0.041(2) Uani 1 1 d U . .
N13 N 0.31169(19) 0.0954(7) -0.0101(7) 0.097(3) Uani 1 1 d DU . .
C13 C 0.30152(17) 0.5550(7) 0.0208(6) 0.039(2) Uani 1 1 d U . .
N14 N 0.29525(17) 0.2437(7) 0.0080(6) 0.066(3) Uani 1 1 d DU . .
C14 C 0.32292(18) 0.5623(7) 0.0037(6) 0.047(3) Uani 1 1 d U . .
H14A H 0.3227 0.5387 -0.0384 0.070 Uiso 1 1 calc R . .
H14B H 0.3332 0.5353 0.0361 0.070 Uiso 1 1 calc R . .
H14C H 0.3267 0.6175 0.0025 0.070 Uiso 1 1 calc R . .
N15 N 0.3478(2) 0.0778(7) 0.3114(8) 0.090(3) Uani 1 1 d U . .
C15 C 0.28459(19) 0.5935(8) -0.0190(6) 0.050(3) Uani 1 1 d U . .
H15A H 0.2873 0.6257 -0.0530 0.060 Uiso 1 1 calc R . .
N16 N 0.37299(17) 0.1997(7) 0.2820(6) 0.066(3) Uani 1 1 d U . .
C16 C 0.26419(19) 0.5852(8) -0.0096(6) 0.055(3) Uani 1 1 d U . .
C17 C 0.2463(2) 0.6281(11) -0.0512(7) 0.086(5) Uani 1 1 d U . .
H17A H 0.2338 0.5949 -0.0585 0.129 Uiso 1 1 calc R . .
H17B H 0.2501 0.6411 -0.0924 0.129 Uiso 1 1 calc R . .
H17C H 0.2433 0.6761 -0.0295 0.129 Uiso 1 1 calc R . .
C18 C 0.26058(19) 0.5406(8) 0.0394(6) 0.054(3) Uani 1 1 d U . .
H18A H 0.2466 0.5344 0.0456 0.065 Uiso 1 1 calc R . .
C19 C 0.27738(18) 0.5014(7) 0.0829(6) 0.050(3) Uani 1 1 d U . .
C20 C 0.2720(2) 0.4508(9) 0.1347(7) 0.070(4) Uani 1 1 d U . .
H20A H 0.2732 0.3959 0.1232 0.105 Uiso 1 1 calc R . .
H20B H 0.2575 0.4616 0.1397 0.105 Uiso 1 1 calc R . .
H20C H 0.2816 0.4618 0.1752 0.105 Uiso 1 1 calc R . .
C21 C 0.38562(18) 0.5746(7) 0.2737(5) 0.041(2) Uani 1 1 d U . .
C22 C 0.36463(19) 0.6035(8) 0.2849(6) 0.052(3) Uani 1 1 d U . .
H22A H 0.3534 0.5788 0.2540 0.078 Uiso 1 1 calc R . .
H22B H 0.3639 0.6602 0.2793 0.078 Uiso 1 1 calc R . .
H22C H 0.3630 0.5902 0.3286 0.078 Uiso 1 1 calc R . .
C23 C 0.40353(18) 0.5999(7) 0.3157(5) 0.043(3) Uani 1 1 d U . .
H23A H 0.4023 0.6390 0.3464 0.051 Uiso 1 1 calc R . .
C24 C 0.42296(18) 0.5697(7) 0.3136(5) 0.040(3) Uani 1 1 d U . .
C25 C 0.44204(19) 0.5922(8) 0.3646(6) 0.054(3) Uani 1 1 d U . .
H25A H 0.4390 0.6402 0.3861 0.081 Uiso 1 1 calc R . .
H25B H 0.4542 0.6006 0.3441 0.081 Uiso 1 1 calc R . .
H25C H 0.4452 0.5501 0.3962 0.081 Uiso 1 1 calc R . .
C26 C 0.42485(18) 0.5168(7) 0.2664(5) 0.044(3) Uani 1 1 d U . .
H26A H 0.4384 0.4985 0.2632 0.053 Uiso 1 1 calc R . .
C27 C 0.40770(16) 0.4892(7) 0.2236(5) 0.039(2) Uani 1 1 d U . .
C28 C 0.41106(18) 0.4309(8) 0.1739(6) 0.051(3) Uani 1 1 d U . .
H28A H 0.4222 0.3945 0.1926 0.076 Uiso 1 1 calc R . .
H28B H 0.4152 0.4580 0.1375 0.076 Uiso 1 1 calc R . .
H28C H 0.3980 0.4020 0.1589 0.076 Uiso 1 1 calc R . .
C113 C 0.35093(18) 0.2663(8) -0.0288(6) 0.052(3) Uani 1 1 d U A .
C114 C 0.3362(2) 0.3319(8) -0.0515(7) 0.061(3) Uani 1 1 d U . .
H11A H 0.3417 0.3628 -0.0833 0.092 Uiso 1 1 calc R A .
H11B H 0.3347 0.3650 -0.0150 0.092 Uiso 1 1 calc R . .
H11C H 0.3224 0.3106 -0.0710 0.092 Uiso 1 1 calc R . .
C115 C 0.36201(19) 0.2324(8) -0.0717(7) 0.055(3) Uani 1 1 d U . .
H11D H 0.3600 0.2517 -0.1144 0.066 Uiso 1 1 calc R A .
C116 C 0.3756(2) 0.1723(8) -0.0543(7) 0.060(3) Uani 1 1 d U A .
C117 C 0.3874(2) 0.1377(10) -0.1024(8) 0.086(5) Uani 1 1 d U . .
H11E H 0.3785 0.1378 -0.1450 0.129 Uiso 1 1 calc R A .
H11F H 0.3915 0.0841 -0.0899 0.129 Uiso 1 1 calc R . .
H11G H 0.4000 0.1688 -0.1033 0.129 Uiso 1 1 calc R . .
C118 C 0.3789(2) 0.1437(8) 0.0089(7) 0.058(3) Uani 1 1 d U . .
H11H H 0.3883 0.1017 0.0211 0.069 Uiso 1 1 calc R A .
C119 C 0.3680(2) 0.1778(7) 0.0550(7) 0.055(3) Uani 1 1 d U A .
C120 C 0.3736(3) 0.1481(9) 0.1223(8) 0.079(4) Uani 1 1 d U . .
H12A H 0.3648 0.1741 0.1489 0.118 Uiso 1 1 calc R A .
H12B H 0.3884 0.1591 0.1395 0.118 Uiso 1 1 calc R . .
H12C H 0.3712 0.0917 0.1227 0.118 Uiso 1 1 calc R . .
C121 C 0.29982(18) 0.2417(7) 0.2735(6) 0.050(3) Uani 1 1 d U . .
C122 C 0.2885(2) 0.2357(9) 0.2037(7) 0.069(4) Uani 1 1 d U . .
H12D H 0.2985 0.2203 0.1767 0.103 Uiso 1 1 calc R . .
H12E H 0.2824 0.2864 0.1893 0.103 Uiso 1 1 calc R . .
H12F H 0.2773 0.1967 0.2001 0.103 Uiso 1 1 calc R . .
C123 C 0.28970(18) 0.2146(8) 0.3207(6) 0.053(3) Uani 1 1 d U . .
H12G H 0.2762 0.1920 0.3088 0.063 Uiso 1 1 calc R . .
C124 C 0.29893(18) 0.2197(7) 0.3858(6) 0.049(3) Uani 1 1 d U . .
C125 C 0.2883(2) 0.1862(9) 0.4379(7) 0.073(4) Uani 1 1 d U . .
H12H H 0.2990 0.1689 0.4742 0.110 Uiso 1 1 calc R . .
H12I H 0.2795 0.1418 0.4207 0.110 Uiso 1 1 calc R . .
H12J H 0.2795 0.2264 0.4524 0.110 Uiso 1 1 calc R . .
C126 C 0.31902(18) 0.2521(8) 0.4004(7) 0.053(3) Uani 1 1 d U . .
H12K H 0.3260 0.2536 0.4439 0.063 Uiso 1 1 calc R . .
C127 C 0.32895(18) 0.2817(8) 0.3542(6) 0.049(3) Uani 1 1 d U . .
C128 C 0.34953(19) 0.3225(8) 0.3767(6) 0.057(4) Uani 1 1 d U . .
H12L H 0.3483 0.3575 0.4123 0.086 Uiso 1 1 calc R . .
H12M H 0.3532 0.3529 0.3412 0.086 Uiso 1 1 calc R . .
H12N H 0.3605 0.2838 0.3911 0.086 Uiso 1 1 calc R . .
C129 C 0.36016(18) 0.7317(7) 0.1423(6) 0.049(3) Uani 1 1 d U . .
C130 C 0.34387(18) 0.7849(7) 0.1410(6) 0.049(3) Uani 1 1 d U . .
H13A H 0.3447 0.8402 0.1411 0.059 Uiso 1 1 calc R . .
C131 C 0.32596(19) 0.7393(7) 0.1395(6) 0.048(3) Uani 1 1 d U . .
C132 C 0.30369(18) 0.7570(7) 0.1367(7) 0.052(3) Uani 1 1 d U . .
H13B H 0.2964 0.7593 0.0914 0.062 Uiso 1 1 calc R . .
H13C H 0.3023 0.8085 0.1565 0.062 Uiso 1 1 calc R . .
C133 C 0.27105(18) 0.6966(8) 0.1549(6) 0.052(3) Uani 1 1 d U . .
H13D H 0.2657 0.7465 0.1676 0.078 Uiso 1 1 calc R . .
H13E H 0.2656 0.6541 0.1778 0.078 Uiso 1 1 calc R . .
H13F H 0.2665 0.6893 0.1086 0.078 Uiso 1 1 calc R . .
C134 C 0.30144(18) 0.7019(7) 0.2402(6) 0.046(2) Uani 1 1 d U . .
H13G H 0.2930 0.7409 0.2584 0.055 Uiso 1 1 calc R . .
H13H H 0.3162 0.7200 0.2484 0.055 Uiso 1 1 calc R . .
C135 C 0.30019(17) 0.6245(7) 0.2733(6) 0.042(2) Uani 1 1 d U . .
C136 C 0.29360(19) 0.6192(8) 0.3313(6) 0.051(3) Uani 1 1 d U . .
H13I H 0.2887 0.6641 0.3502 0.061 Uiso 1 1 calc R . .
C137 C 0.2942(2) 0.5479(8) 0.3612(6) 0.053(3) Uani 1 1 d U . .
H13J H 0.2893 0.5428 0.4006 0.064 Uiso 1 1 calc R . .
C138 C 0.30191(17) 0.4828(8) 0.3335(6) 0.047(3) Uani 1 1 d U . .
H13K H 0.3031 0.4333 0.3539 0.057 Uiso 1 1 calc R . .
C139 C 0.30771(17) 0.4944(7) 0.2755(6) 0.042(3) Uani 1 1 d U . .
H13L H 0.3124 0.4503 0.2551 0.050 Uiso 1 1 calc R . .
C140 C 0.38352(18) 0.7421(7) 0.1492(6) 0.049(3) Uani 1 1 d U . .
H14D H 0.3866 0.7925 0.1302 0.059 Uiso 1 1 calc R . .
H14E H 0.3902 0.7425 0.1952 0.059 Uiso 1 1 calc R . .
C141 C 0.41526(17) 0.6699(8) 0.1367(6) 0.053(3) Uani 1 1 d U . .
H14F H 0.4220 0.7206 0.1336 0.080 Uiso 1 1 calc R . .
H14G H 0.4204 0.6324 0.1084 0.080 Uiso 1 1 calc R . .
H14H H 0.4186 0.6512 0.1811 0.080 Uiso 1 1 calc R . .
C142 C 0.38639(18) 0.6788(7) 0.0465(6) 0.042(2) Uani 1 1 d U . .
H14I H 0.3722 0.7016 0.0336 0.051 Uiso 1 1 calc R . .
H14J H 0.3964 0.7125 0.0292 0.051 Uiso 1 1 calc R . .
C143 C 0.38654(17) 0.6009(7) 0.0183(6) 0.042(2) Uani 1 1 d U . .
C144 C 0.39326(16) 0.5878(7) -0.0401(5) 0.041(3) Uani 1 1 d U . .
H14K H 0.3991 0.6295 -0.0603 0.049 Uiso 1 1 calc R . .
C145 C 0.39147(18) 0.5166(8) -0.0677(6) 0.048(3) Uani 1 1 d U . .
H14L H 0.3958 0.5082 -0.1075 0.057 Uiso 1 1 calc R . .
C146 C 0.38310(18) 0.4546(8) -0.0363(6) 0.044(3) Uani 1 1 d U . .
H14M H 0.3814 0.4038 -0.0544 0.053 Uiso 1 1 calc R . .
C147 C 0.37760(17) 0.4717(7) 0.0219(5) 0.041(3) Uani 1 1 d U . .
H14N H 0.3723 0.4303 0.0440 0.049 Uiso 1 1 calc R . .
C152 C 0.3487(3) 0.0793(10) 0.3831(9) 0.103(5) Uani 1 1 d U A .
H15B H 0.3547 0.0303 0.4020 0.155 Uiso 1 1 calc R . .
H15C H 0.3345 0.0856 0.3917 0.155 Uiso 1 1 calc R . .
H15D H 0.3574 0.1230 0.4021 0.155 Uiso 1 1 calc R . .
C153 C 0.3681(2) 0.0623(9) 0.2957(9) 0.089(4) Uani 1 1 d U A .
H15E H 0.3664 0.0468 0.2501 0.107 Uiso 1 1 calc R . .
H15F H 0.3749 0.0188 0.3224 0.107 Uiso 1 1 calc R . .
C154 C 0.3815(2) 0.1337(9) 0.3075(8) 0.073(4) Uani 1 1 d U A .
C155 C 0.4027(2) 0.1340(11) 0.3419(7) 0.075(4) Uani 1 1 d U . .
H15G H 0.4087 0.0885 0.3635 0.090 Uiso 1 1 calc R A .
C156 C 0.4140(3) 0.2003(11) 0.3433(7) 0.083(4) Uani 1 1 d U A .
H15H H 0.4284 0.2006 0.3637 0.100 Uiso 1 1 calc R . .
C157 C 0.4048(2) 0.2677(10) 0.3151(7) 0.069(4) Uani 1 1 d U . .
H15I H 0.4125 0.3150 0.3173 0.082 Uiso 1 1 calc R A .
C158 C 0.3844(2) 0.2649(9) 0.2840(7) 0.066(4) Uani 1 1 d U A .
H15J H 0.3781 0.3105 0.2633 0.079 Uiso 1 1 calc R . .
C151_A C 0.3321(14) 0.030(4) 0.289(3) 0.098(7) Uani 0.444(15) 1 d PDU A 1
H15K H 0.3197 0.0457 0.3069 0.117 Uiso 0.444(15) 1 calc PR A 1
H15L H 0.3359 -0.0235 0.3033 0.117 Uiso 0.444(15) 1 calc PR A 1
C148_A C 0.3109(5) 0.048(2) 0.108(2) 0.089(6) Uani 0.444(15) 1 d PDU A 1
C149_A C 0.3148(7) -0.001(2) 0.164(3) 0.103(7) Uani 0.444(15) 1 d PDU A 1
H14O H 0.3096 -0.0523 0.1639 0.124 Uiso 0.444(15) 1 calc PR A 1
C150_A C 0.3259(10) 0.031(3) 0.212(3) 0.100(6) Uani 0.444(15) 1 d PDU A 1
C159_A C 0.3001(4) 0.0556(17) 0.0341(16) 0.097(6) Uani 0.444(15) 1 d PDU A 1
H15M H 0.2968 0.0022 0.0175 0.116 Uiso 0.444(15) 1 calc PR A 1
H15S H 0.2866 0.0831 0.0320 0.116 Uiso 0.444(15) 1 calc PR A 1
C160_A C 0.3257(6) 0.0402(17) -0.0335(16) 0.123(11) Uani 0.444(15) 1 d PDU A 1
H16A H 0.3185 0.0167 -0.0737 0.184 Uiso 0.444(15) 1 calc PR A 1
H16B H 0.3298 -0.0007 -0.0014 0.184 Uiso 0.444(15) 1 calc PR A 1
H16C H 0.3382 0.0678 -0.0411 0.184 Uiso 0.444(15) 1 calc PR A 1
C161_A C 0.2968(4) 0.1294(17) -0.0639(13) 0.089(6) Uani 0.444(15) 1 d PDU A 1
H16D H 0.2868 0.0877 -0.0816 0.107 Uiso 0.444(15) 1 calc PR A 1
H16L H 0.3048 0.1429 -0.0976 0.107 Uiso 0.444(15) 1 calc PR A 1
C162_A C 0.2844(6) 0.198(2) -0.0539(15) 0.064(6) Uani 0.444(15) 1 d PDU A 1
C163_A C 0.2644(5) 0.233(2) -0.0844(19) 0.045(8) Uiso 0.444(15) 1 d PDU A 1
H16E H 0.2573 0.2136 -0.1245 0.053 Uiso 0.444(15) 1 calc PR A 1
C164_A C 0.2578(10) 0.278(3) -0.064(3) 0.065(8) Uani 0.444(15) 1 d PDU A 1
H164 H 0.2431 0.2844 -0.0771 0.078 Uiso 0.444(15) 1 calc PR A 1
C165_A C 0.2677(8) 0.329(3) -0.020(3) 0.057(8) Uani 0.444(15) 1 d PDU A 1
H165 H 0.2613 0.3780 -0.0148 0.068 Uiso 0.444(15) 1 calc PR A 1
C166_A C 0.2850(8) 0.314(4) 0.014(3) 0.067(9) Uiso 0.444(15) 1 d PDU A 1
H16H H 0.2915 0.3514 0.0450 0.081 Uiso 0.444(15) 1 calc PR A 1
C151_B C 0.3328(12) 0.018(3) 0.272(2) 0.107(7) Uani 0.556(15) 1 d PDU A 2
H15N H 0.3201 0.0122 0.2918 0.128 Uiso 0.556(15) 1 calc PR A 2
H15P H 0.3397 -0.0331 0.2731 0.128 Uiso 0.556(15) 1 calc PR A 2
C148_B C 0.3231(3) 0.0465(17) 0.0984(18) 0.090(5) Uani 0.556(15) 1 d PDU A 2
C149_B C 0.3254(5) -0.0045(19) 0.152(2) 0.102(6) Uani 0.556(15) 1 d PDU A 2
H14S H 0.3260 -0.0598 0.1526 0.122 Uiso 0.556(15) 1 calc PR A 2
C150_B C 0.3266(8) 0.047(2) 0.205(2) 0.098(6) Uani 0.556(15) 1 d PDU A 2
C159_B C 0.3210(4) 0.0339(15) 0.0282(13) 0.101(5) Uani 0.556(15) 1 d PDU A 2
H15Q H 0.3351 0.0244 0.0184 0.121 Uiso 0.556(15) 1 calc PR A 2
H15R H 0.3125 -0.0138 0.0163 0.121 Uiso 0.556(15) 1 calc PR A 2
C160_B C 0.3179(4) 0.1017(15) -0.0699(10) 0.099(8) Uani 0.556(15) 1 d PDU A 2
H16I H 0.3177 0.0500 -0.0898 0.148 Uiso 0.556(15) 1 calc PR A 2
H16J H 0.3322 0.1230 -0.0637 0.148 Uiso 0.556(15) 1 calc PR A 2
H16K H 0.3083 0.1365 -0.0979 0.148 Uiso 0.556(15) 1 calc PR A 2
C161_B C 0.2903(3) 0.1070(15) -0.0120(12) 0.084(6) Uani 0.556(15) 1 d PDU A 2
H16R H 0.2868 0.0875 0.0286 0.101 Uiso 0.556(15) 1 calc PR A 2
H16S H 0.2823 0.0755 -0.0474 0.101 Uiso 0.556(15) 1 calc PR A 2
C162_B C 0.2831(4) 0.1927(18) -0.0213(13) 0.066(6) Uani 0.556(15) 1 d PDU A 2
C163_B C 0.2670(5) 0.211(2) -0.0652(16) 0.069(6) Uani 0.556(15) 1 d PDU A 2
H16M H 0.2601 0.1719 -0.0930 0.083 Uiso 0.556(15) 1 calc PR A 2
C164_B C 0.2582(8) 0.301(2) -0.074(2) 0.065(6) Uani 0.556(15) 1 d PDU A 2
H16F H 0.2464 0.3172 -0.1041 0.078 Uiso 0.556(15) 1 calc PR A 2
C165_B C 0.2709(7) 0.350(2) -0.0290(19) 0.059(7) Uani 0.556(15) 1 d PDU A 2
H16G H 0.2674 0.4031 -0.0253 0.071 Uiso 0.556(15) 1 calc PR A 2
C166_B C 0.2906(6) 0.314(3) 0.014(2) 0.064(6) Uani 0.556(15) 1 d PDU A 2
H16Q H 0.2993 0.3454 0.0450 0.077 Uiso 0.556(15) 1 calc PR A 2
Cu5_1 Cu 0.47838(3) 0.05153(10) 0.21264(8) 0.0443(5) Uani 1 1 d U . .
O1_1 O 0.5000 0.1163(6) 0.2500 0.054(3) Uani 1 2 d SU . .
N11_1 N 0.48949(14) -0.1554(5) 0.2494(5) 0.041(2) Uani 1 1 d U . .
C3_1 C 0.45529(18) -0.0115(7) 0.1691(6) 0.046(2) Uani 1 1 d U . .
Cu7_1 Cu 0.46945(2) -0.07076(9) 0.25813(8) 0.0410(5) Uani 1 1 d U . .
N13_1 N 0.45079(15) -0.1827(6) 0.2769(5) 0.046(2) Uani 1 1 d U . .
C1_1 C 0.51655(17) 0.2452(8) 0.1269(6) 0.053(2) Uani 1 1 d U B .
N14_1 N 0.46307(15) -0.0459(5) 0.3470(5) 0.043(2) Uani 1 1 d U . .
Cu3_1 Cu 0.50737(3) 0.18226(10) 0.19031(9) 0.0470(5) Uani 1 1 d U . .
Cu1_1 Cu 0.49126(2) 0.30799(10) 0.15401(8) 0.0444(5) Uani 1 1 d U . .
C113_1 C 0.43445(19) 0.0087(7) 0.1728(6) 0.048(3) Uani 1 1 d U . .
C114_1 C 0.4296(2) 0.0621(8) 0.2245(7) 0.062(3) Uani 1 1 d U . .
H14P_1 H 0.4150 0.0790 0.2135 0.092 Uiso 1 1 calc R . .
H14Q_1 H 0.4388 0.1078 0.2281 0.092 Uiso 1 1 calc R . .
H14R_1 H 0.4319 0.0343 0.2656 0.092 Uiso 1 1 calc R . .
C115_1 C 0.4177(2) -0.0205(7) 0.1275(6) 0.051(3) Uani 1 1 d U . .
H15O_1 H 0.4039 -0.0036 0.1289 0.061 Uiso 1 1 calc R . .
C116_1 C 0.4207(2) -0.0731(8) 0.0807(6) 0.056(3) Uani 1 1 d U . .
C117_1 C 0.4022(2) -0.1010(9) 0.0309(7) 0.069(4) Uani 1 1 d U . .
H17D_1 H 0.4045 -0.1554 0.0197 0.104 Uiso 1 1 calc R . .
H17E_1 H 0.4009 -0.0685 -0.0076 0.104 Uiso 1 1 calc R . .
H17F_1 H 0.3894 -0.0971 0.0484 0.104 Uiso 1 1 calc R . .
C118_1 C 0.4411(2) -0.0957(8) 0.0801(6) 0.056(3) Uani 1 1 d U . .
H18B_1 H 0.4434 -0.1343 0.0502 0.067 Uiso 1 1 calc R . .
C119_1 C 0.4584(2) -0.0642(8) 0.1217(6) 0.053(3) Uani 1 1 d U . .
C120_1 C 0.4796(2) -0.0856(10) 0.1098(7) 0.072(4) Uani 1 1 d U . .
H20D_1 H 0.4812 -0.1424 0.1114 0.107 Uiso 1 1 calc R . .
H20E_1 H 0.4904 -0.0618 0.1427 0.107 Uiso 1 1 calc R . .
H20F_1 H 0.4812 -0.0666 0.0674 0.107 Uiso 1 1 calc R . .
C130_1 C 0.48320(18) -0.2296(7) 0.2496(6) 0.044(3) Uani 1 1 d U . .
C131_1 C 0.5000 -0.2816(11) 0.2500 0.056(5) Uani 1 2 d SU . .
H30A_1 H 0.5000 -0.3370 0.2500 0.067 Uiso 1 2 calc SR . .
C132_1 C 0.46018(19) -0.2442(7) 0.2447(7) 0.054(3) Uani 1 1 d U . .
H31A_1 H 0.4533 -0.2463 0.1989 0.065 Uiso 1 1 calc R . .
H31B_1 H 0.4581 -0.2951 0.2645 0.065 Uiso 1 1 calc R . .
C133_1 C 0.42805(19) -0.1785(8) 0.2596(7) 0.055(3) Uani 1 1 d U . .
H32A_1 H 0.4220 -0.2288 0.2683 0.083 Uiso 1 1 calc R . .
H32B_1 H 0.4239 -0.1660 0.2139 0.083 Uiso 1 1 calc R . .
H32C_1 H 0.4229 -0.1378 0.2851 0.083 Uiso 1 1 calc R . .
C134_1 C 0.4577(2) -0.1850(7) 0.3472(6) 0.053(3) Uani 1 1 d U . .
H33A_1 H 0.4725 -0.2025 0.3575 0.063 Uiso 1 1 calc R . .
H33B_1 H 0.4491 -0.2232 0.3657 0.063 Uiso 1 1 calc R . .
C135_1 C 0.45592(16) -0.1065(7) 0.3773(5) 0.038(2) Uani 1 1 d U . .
C136_1 C 0.44888(18) -0.0976(8) 0.4334(6) 0.050(3) Uani 1 1 d U . .
H35A_1 H 0.4438 -0.1418 0.4527 0.060 Uiso 1 1 calc R . .
C137_1 C 0.44897(19) -0.0261(7) 0.4627(6) 0.050(3) Uani 1 1 d U . .
H36A_1 H 0.4443 -0.0197 0.5021 0.060 Uiso 1 1 calc R . .
C138_1 C 0.45634(19) 0.0373(7) 0.4310(6) 0.047(3) Uani 1 1 d U . .
H37A_1 H 0.4565 0.0885 0.4480 0.056 Uiso 1 1 calc R . .
C139_1 C 0.46314(18) 0.0231(7) 0.3760(6) 0.041(3) Uani 1 1 d U . .
H38A_1 H 0.4685 0.0662 0.3560 0.049 Uiso 1 1 calc R . .
N1A_1 N 0.4910(3) 0.3917(13) 0.2251(11) 0.041(5) Uani 0.50 1 d PDU B -1
N3A_1 N 0.4815(3) 0.4362(11) 0.1015(7) 0.053(4) Uani 0.50 1 d PDU B -1
N4A_1 N 0.4593(6) 0.293(3) 0.104(2) 0.042(6) Uani 0.50 1 d PDU B -1
C30A_1 C 0.4856(3) 0.5085(14) 0.2713(11) 0.044(5) Uani 0.50 1 d PDU B -1
H39A_1 H 0.4817 0.5611 0.2763 0.053 Uiso 0.50 1 calc PR B -1
C31A_1 C 0.4832(4) 0.4643(14) 0.2144(11) 0.045(5) Uani 0.50 1 d PDU B -1
C32A_1 C 0.4714(3) 0.4798(14) 0.1474(9) 0.052(5) Uani 0.50 1 d PDU B -1
H41A_1 H 0.4566 0.4630 0.1435 0.062 Uiso 0.50 1 calc PR B -1
H41B_1 H 0.4716 0.5363 0.1380 0.062 Uiso 0.50 1 calc PR B -1
C33A_1 C 0.4996(3) 0.4782(17) 0.0855(12) 0.062(8) Uani 0.50 1 d PDU B -1
H42A_1 H 0.4958 0.5329 0.0766 0.093 Uiso 0.50 1 calc PR B -1
H42B_1 H 0.5035 0.4545 0.0475 0.093 Uiso 0.50 1 calc PR B -1
H42C_1 H 0.5114 0.4750 0.1217 0.093 Uiso 0.50 1 calc PR B -1
C34A_1 C 0.4663(3) 0.4129(13) 0.0439(9) 0.052(5) Uani 0.50 1 d PDU B -1
H43A_1 H 0.4738 0.3943 0.0104 0.063 Uiso 0.50 1 calc PR B -1
H43B_1 H 0.4576 0.4584 0.0266 0.063 Uiso 0.50 1 calc PR B -1
C35A_1 C 0.4521(5) 0.3481(13) 0.0606(12) 0.042(8) Uiso 0.50 1 d PDU B -1
C36A_1 C 0.4308(6) 0.351(2) 0.0287(17) 0.049(7) Uani 0.50 1 d PDU B -1
H45A_1 H 0.4255 0.3898 -0.0019 0.059 Uiso 0.50 1 calc PR B -1
C37A_1 C 0.4185(9) 0.291(2) 0.046(2) 0.045(10) Uani 0.50 1 d PDU B -1
H46A_1 H 0.4040 0.2906 0.0280 0.054 Uiso 0.50 1 calc PR B -1
C38A_1 C 0.4263(7) 0.230(2) 0.089(2) 0.043(9) Uani 0.50 1 d PDU B -1
H47A_1 H 0.4177 0.1886 0.0984 0.051 Uiso 0.50 1 calc PR B -1
C39A_1 C 0.4471(6) 0.235(2) 0.1177(18) 0.033(8) Uani 0.50 1 d PDU B -1
H48A_1 H 0.4530 0.1966 0.1480 0.040 Uiso 0.50 1 calc PR B -1
C13_1 C 0.53394(18) 0.2956(9) 0.1428(6) 0.062(4) Uani 1 1 d U . .
C14_1 C 0.5428(2) 0.3137(11) 0.2122(7) 0.087(6) Uani 1 1 d U B .
H84A_1 H 0.5577 0.3000 0.2218 0.131 Uiso 1 1 calc R . .
H84B_1 H 0.5353 0.2835 0.2399 0.131 Uiso 1 1 calc R . .
H84C_1 H 0.5412 0.3695 0.2201 0.131 Uiso 1 1 calc R . .
C15_1 C 0.54339(19) 0.3307(10) 0.0965(7) 0.068(4) Uani 1 1 d U B .
H85A_1 H 0.5541 0.3684 0.1090 0.082 Uiso 1 1 calc R . .
C16_1 C 0.5375(2) 0.3115(10) 0.0326(7) 0.067(4) Uani 1 1 d U . .
C17_1 C 0.5485(2) 0.3464(11) -0.0174(8) 0.091(6) Uani 1 1 d U B .
H87A_1 H 0.5382 0.3717 -0.0508 0.137 Uiso 1 1 calc R . .
H87B_1 H 0.5557 0.3051 -0.0367 0.137 Uiso 1 1 calc R . .
H87C_1 H 0.5588 0.3850 0.0028 0.137 Uiso 1 1 calc R . .
C18_1 C 0.5211(2) 0.2611(10) 0.0147(7) 0.071(4) Uani 1 1 d U B .
H88A_1 H 0.5167 0.2488 -0.0295 0.085 Uiso 1 1 calc R . .
C19_1 C 0.51055(18) 0.2265(9) 0.0604(6) 0.061(3) Uani 1 1 d U . .
C20_1 C 0.4931(2) 0.1699(10) 0.0362(7) 0.078(5) Uani 1 1 d U B .
H90A_1 H 0.4962 0.1417 -0.0009 0.116 Uiso 1 1 calc R . .
H90B_1 H 0.4799 0.1986 0.0236 0.116 Uiso 1 1 calc R . .
H90C_1 H 0.4917 0.1328 0.0703 0.116 Uiso 1 1 calc R . .
N2A_1 N 0.4984(3) 0.3902(11) 0.2888(11) 0.032(4) Uani 0.50 1 d PDU . -1
N5A_1 N 0.51556(19) 0.4100(9) 0.4182(6) 0.039(5) Uani 0.50 1 d PDU . -1
N6A_1 N 0.5377(5) 0.286(2) 0.3835(16) 0.031(7) Uani 0.50 1 d PDU . -1
C29A_1 C 0.4949(2) 0.4589(12) 0.3167(10) 0.033(5) Uiso 0.50 1 d PDU B -1
C40A_1 C 0.5011(3) 0.4711(14) 0.3877(9) 0.039(6) Uani 0.50 1 d PDU B -1
H41C_1 H 0.5080 0.5226 0.3959 0.047 Uiso 0.50 1 calc PR B -1
H41D_1 H 0.4884 0.4713 0.4071 0.047 Uiso 0.50 1 calc PR B -1
C41A_1 C 0.5154(3) 0.4010(13) 0.4870(7) 0.043(6) Uani 0.50 1 d PDU C -1
H42D_1 H 0.5009 0.3947 0.4932 0.065 Uiso 0.50 1 calc PR C -1
H42E_1 H 0.5215 0.4474 0.5101 0.065 Uiso 0.50 1 calc PR C -1
H42F_1 H 0.5236 0.3549 0.5035 0.065 Uiso 0.50 1 calc PR C -1
C42A_1 C 0.5370(2) 0.4207(11) 0.4056(9) 0.031(5) Uiso 0.50 1 d PDU D -1
H43C_1 H 0.5442 0.4612 0.4349 0.037 Uiso 0.50 1 calc PR D -1
H43D_1 H 0.5361 0.4393 0.3611 0.037 Uiso 0.50 1 calc PR D -1
C43A_1 C 0.5497(4) 0.3453(13) 0.4150(11) 0.027(5) Uani 0.50 1 d PDU D -1
C44A_1 C 0.5694(5) 0.3380(18) 0.4469(13) 0.029(7) Uani 0.50 1 d PDU D -1
H45B_1 H 0.5766 0.3822 0.4674 0.035 Uiso 0.50 1 calc PR D -1
C45A_1 C 0.5797(7) 0.266(2) 0.4504(19) 0.029(7) Uani 0.50 1 d PDU D -1
H46B_1 H 0.5936 0.2597 0.4738 0.035 Uiso 0.50 1 calc PR D -1
C46A_1 C 0.5694(6) 0.207(2) 0.4204(18) 0.030(7) Uani 0.50 1 d PDU D -1
H47C_1 H 0.5762 0.1582 0.4204 0.036 Uiso 0.50 1 calc PR D -1
C47A_1 C 0.5484(5) 0.214(2) 0.3879(18) 0.029(8) Uani 0.50 1 d PDU D -1
H48B_1 H 0.5414 0.1695 0.3684 0.035 Uiso 0.50 1 calc PR D -1
O1T O 0.2755(4) 0.9947(15) 0.2605(17) 0.144(8) Uani 0.451(15) 1 d PDU E 1
C2T C 0.2854(3) 0.9199(18) 0.259(2) 0.123(9) Uani 0.451(15) 1 d PDU E 1
H2TA H 0.2971 0.9135 0.2962 0.148 Uiso 0.451(15) 1 calc PR E 1
H2TB H 0.2908 0.9127 0.2189 0.148 Uiso 0.451(15) 1 calc PR E 1
C3T C 0.2675(5) 0.8630(16) 0.263(2) 0.105(9) Uani 0.451(15) 1 d PDU E 1
H3TA H 0.2698 0.8124 0.2429 0.126 Uiso 0.451(15) 1 calc PR E 1
H3TB H 0.2662 0.8538 0.3082 0.126 Uiso 0.451(15) 1 calc PR E 1
C4T C 0.2483(3) 0.9051(17) 0.2259(18) 0.096(9) Uani 0.451(15) 1 d PDU E 1
H4TA H 0.2370 0.9077 0.2513 0.115 Uiso 0.451(15) 1 calc PR E 1
H4TB H 0.2429 0.8782 0.1848 0.115 Uiso 0.451(15) 1 calc PR E 1
C5T C 0.2563(5) 0.9866(16) 0.214(2) 0.123(9) Uani 0.451(15) 1 d PDU E 1
H5TA H 0.2590 0.9912 0.1699 0.148 Uiso 0.451(15) 1 calc PR E 1
H5TB H 0.2460 1.0269 0.2207 0.148 Uiso 0.451(15) 1 calc PR E 1
O1S O 0.2657(4) 0.9132(13) 0.2460(14) 0.146(7) Uani 0.549(15) 1 d PDU E 2
C2S C 0.2766(5) 0.9434(14) 0.3056(13) 0.104(7) Uani 0.549(15) 1 d PDU E 2
H2SA H 0.2918 0.9334 0.3102 0.125 Uiso 0.549(15) 1 calc PR E 2
H2SB H 0.2716 0.9178 0.3417 0.125 Uiso 0.549(15) 1 calc PR E 2
C3S C 0.2725(5) 1.0305(14) 0.3065(12) 0.103(8) Uani 0.549(15) 1 d PDU E 2
H3SA H 0.2858 1.0601 0.3137 0.123 Uiso 0.549(15) 1 calc PR E 2
H3SB H 0.2646 1.0441 0.3405 0.123 Uiso 0.549(15) 1 calc PR E 2
C4S C 0.2596(6) 1.0477(15) 0.2400(15) 0.144(10) Uani 0.549(15) 1 d PDU E 2
H4SA H 0.2643 1.0963 0.2220 0.173 Uiso 0.549(15) 1 calc PR E 2
H4SB H 0.2445 1.0520 0.2414 0.173 Uiso 0.549(15) 1 calc PR E 2
C5S C 0.2640(7) 0.9764(19) 0.2011(10) 0.150(10) Uani 0.549(15) 1 d PDU E 2
H5SA H 0.2523 0.9673 0.1644 0.180 Uiso 0.549(15) 1 calc PR E 2
H5SB H 0.2771 0.9831 0.1847 0.180 Uiso 0.549(15) 1 calc PR E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N1 Cu1 N4 118.7(4) . .
N1 Cu1 C1 117.7(4) . .
N4 Cu1 C1 123.6(4) . .
N1 Cu1 N3 76.7(3) . .
N4 Cu1 N3 78.2(4) . .
C1 Cu1 N3 115.4(4) . .
N1 Cu1 Cu3 115.6(3) . .
N4 Cu1 Cu3 104.2(3) . .
C1 Cu1 Cu3 48.6(3) . .
N3 Cu1 Cu3 162.5(2) . .
Cu6 O1 Cu4 116.4(4) . .
Cu6 O1 Cu3 106.7(3) . .
Cu4 O1 Cu3 103.1(4) . .
Cu6 O1 Cu5 105.2(4) . .
Cu4 O1 Cu5 117.8(4) . .
Cu3 O1 Cu5 106.8(4) . .
N2 N1 C131 108.8(9) . .
N2 N1 Cu1 129.6(7) . .
C131 N1 Cu1 120.3(7) . .
C19 C1 C13 117.2(11) . .
C19 C1 Cu3 122.5(9) . .
C13 C1 Cu3 119.1(8) . .
C19 C1 Cu1 103.3(8) . .
C13 C1 Cu1 102.9(8) . .
Cu3 C1 Cu1 74.8(4) . .
N2 Cu2 N6 116.2(4) . .
N2 Cu2 C2 119.0(4) . .
N6 Cu2 C2 124.7(4) . .
N2 Cu2 N5 76.8(4) . .
N6 Cu2 N5 79.1(3) . .
C2 Cu2 N5 110.3(4) . .
N2 Cu2 Cu4 114.3(3) . .
N6 Cu2 Cu4 108.4(3) . .
C2 Cu2 Cu4 49.8(3) . .
N5 Cu2 Cu4 159.7(3) . .
C129 N2 N1 108.5(9) . .
C129 N2 Cu2 118.8(7) . .
N1 N2 Cu2 132.7(7) . .
C21 C2 C27 117.5(10) . .
C21 C2 Cu4 121.7(8) . .
C27 C2 Cu4 117.1(9) . .
C21 C2 Cu2 104.6(8) . .
C27 C2 Cu2 111.1(8) . .
Cu4 C2 Cu2 72.9(4) . .
O1 Cu3 C1 177.5(4) . .
O1 Cu3 Cu1 125.9(2) . .
C1 Cu3 Cu1 56.6(3) . .
O1 Cu3 Cu4 38.4(2) . .
C1 Cu3 Cu4 143.7(3) . .
Cu1 Cu3 Cu4 93.21(7) . .
O1 Cu3 Cu6 36.6(2) . .
C1 Cu3 Cu6 143.3(4) . .
Cu1 Cu3 Cu6 116.06(8) . .
Cu4 Cu3 Cu6 64.78(6) . .
O1 Cu3 Cu5 36.6(2) . .
C1 Cu3 Cu5 141.0(3) . .
Cu1 Cu3 Cu5 158.29(8) . .
Cu4 Cu3 Cu5 65.35(6) . .
Cu6 Cu3 Cu5 59.33(6) . .
C134 N3 C133 111.8(9) . .
C134 N3 C132 110.9(10) . .
C133 N3 C132 113.5(9) . .
C134 N3 Cu1 96.7(6) . .
C133 N3 Cu1 118.8(7) . .
C132 N3 Cu1 103.7(7) . .
O1 Cu4 C2 174.2(4) . .
O1 Cu4 Cu2 128.2(2) . .
C2 Cu4 Cu2 57.4(3) . .
O1 Cu4 Cu3 38.5(2) . .
C2 Cu4 Cu3 146.9(4) . .
Cu2 Cu4 Cu3 95.14(7) . .
C139 N4 C135 117.6(10) . .
C139 N4 Cu1 125.5(8) . .
C135 N4 Cu1 116.4(8) . .
O1 Cu5 C3 173.2(5) . .
O1 Cu5 Cu7 128.1(2) . .
C3 Cu5 Cu7 58.5(4) . .
O1 Cu5 Cu6 37.3(2) . .
C3 Cu5 Cu6 148.6(4) . .
Cu7 Cu5 Cu6 97.90(8) . .
O1 Cu5 Cu3 36.6(2) . .
C3 Cu5 Cu3 143.4(4) . .
Cu7 Cu5 Cu3 110.06(8) . .
Cu6 Cu5 Cu3 60.21(5) . .
C140 N5 C142 115.6(10) . .
C140 N5 C141 113.0(9) . .
C142 N5 C141 109.5(9) . .
C140 N5 Cu2 103.7(7) . .
C142 N5 Cu2 99.4(6) . .
C141 N5 Cu2 114.9(8) . .
O1 Cu6 C4 177.8(4) . .
O1 Cu6 Cu8 124.1(2) . .
C4 Cu6 Cu8 58.1(3) . .
O1 Cu6 Cu5 37.5(2) . .
C4 Cu6 Cu5 144.7(4) . .
Cu8 Cu6 Cu5 90.77(7) . .
O1 Cu6 Cu3 36.7(2) . .
C4 Cu6 Cu3 141.9(3) . .
Cu8 Cu6 Cu3 148.34(9) . .
Cu5 Cu6 Cu3 60.45(6) . .
C147 N6 C143 118.2(10) . .
C147 N6 Cu2 127.8(8) . .
C143 N6 Cu2 113.9(7) . .
N11 Cu7 N14 116.5(5) . .
N11 Cu7 C3 121.2(6) . .
N14 Cu7 C3 122.3(5) . .
N11 Cu7 N13 80.5(6) . .
N14 Cu7 N13 77.3(5) . .
C3 Cu7 N13 109.1(4) . .
N11 Cu7 Cu5 112.2(4) . .
N14 Cu7 Cu5 109.8(3) . .
C3 Cu7 Cu5 49.4(3) . .
N13 Cu7 Cu5 158.2(3) . .
N12 Cu8 N16 120.3(5) . .
N12 Cu8 C4 118.7(5) . .
N16 Cu8 C4 121.0(5) . .
N12 Cu8 N15 78.7(6) . .
N16 Cu8 N15 77.6(5) . .
C4 Cu8 N15 115.1(4) . .
N12 Cu8 Cu6 115.0(4) . .
N16 Cu8 Cu6 102.6(3) . .
C4 Cu8 Cu6 49.4(3) . .
N15 Cu8 Cu6 162.4(4) . .
N12 N11 C148_B 113(2) . .
N12 N11 C148_A 105(2) . .
C148_B N11 C148_A 35.6(10) . .
N12 N11 Cu7 134.0(10) . .
C148_B N11 Cu7 110.0(19) . .
C148_A N11 Cu7 120(2) . .
C119 C3 C113 118.0(11) . .
C119 C3 Cu5 120.5(10) . .
C113 C3 Cu5 118.5(9) . .
C119 C3 Cu7 105.1(9) . .
C113 C3 Cu7 109.1(8) . .
Cu5 C3 Cu7 72.2(4) . .
C150_B N12 N11 107(3) . .
C150_B N12 C150_A 3(5) . .
N11 N12 C150_A 110(3) . .
C150_B N12 Cu8 120(3) . .
N11 N12 Cu8 132.0(9) . .
C150_A N12 Cu8 118(3) . .
C127 C4 C121 115.3(11) . .
C127 C4 Cu6 122.8(8) . .
C121 C4 Cu6 120.5(9) . .
C127 C4 Cu8 103.9(8) . .
C121 C4 Cu8 105.8(8) . .
Cu6 C4 Cu8 72.6(4) . .
C161_B N13 C159_B 116.2(8) . .
C161_B N13 C160_A 140(2) . .
C159_B N13 C160_A 58.7(13) . .
C161_B N13 C160_B 114.8(8) . .
C159_B N13 C160_B 114.6(8) . .
C160_A N13 C160_B 55.9(12) . .
C161_B N13 C161_A 54.3(12) . .
C159_B N13 C161_A 154.1(19) . .
C160_A N13 C161_A 110.7(11) . .
C160_B N13 C161_A 61.9(12) . .
C161_B N13 C159_A 57.4(12) . .
C159_B N13 C159_A 59.8(11) . .
C160_A N13 C159_A 110.0(10) . .
C160_B N13 C159_A 151(2) . .
C161_A N13 C159_A 109.8(10) . .
C161_B N13 Cu7 97.9(12) . .
C159_B N13 Cu7 99.1(14) . .
C160_A N13 Cu7 122.3(17) . .
C160_B N13 Cu7 111.5(12) . .
C161_A N13 Cu7 105.9(14) . .
C159_A N13 Cu7 97.1(15) . .
C15 C13 C1 120.8(11) . .
C15 C13 C14 117.8(11) . .
C1 C13 C14 121.4(10) . .
C166_B N14 C162_B 125(3) . .
C166_B N14 C166_A 14(3) . .
C162_B N14 C166_A 113(3) . .
C166_B N14 C162_A 119(3) . .
C162_B N14 C162_A 26.5(11) . .
C166_A N14 C162_A 111(3) . .
C166_B N14 Cu7 119(2) . .
C162_B N14 Cu7 115.2(17) . .
C166_A N14 Cu7 130(3) . .
C162_A N14 Cu7 117.7(18) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C151_A N15 C153 119(3) . .
C151_A N15 C152 105(3) . .
C153 N15 C152 112.0(14) . .
C151_A N15 C151_B 14(5) . .
C153 N15 C151_B 106(3) . .
C152 N15 C151_B 117(2) . .
C151_A N15 Cu8 105(3) . .
C153 N15 Cu8 97.4(8) . .
C152 N15 Cu8 119.4(10) . .
C151_B N15 Cu8 103(2) . .
C16 C15 C13 121.5(13) . .
C16 C15 H15A 119.3 . .
C13 C15 H15A 119.3 . .
C154 N16 C158 120.9(13) . .
C154 N16 Cu8 114.0(10) . .
C158 N16 Cu8 124.6(9) . .
C18 C16 C15 118.8(12) . .
C18 C16 C17 120.0(13) . .
C15 C16 C17 121.2(14) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 C19 122.2(12) . .
C16 C18 H18A 118.9 . .
C19 C18 H18A 118.9 . .
C1 C19 C18 119.4(12) . .
C1 C19 C20 121.7(11) . .
C18 C19 C20 118.8(11) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C23 C21 C2 120.2(11) . .
C23 C21 C22 117.8(11) . .
C2 C21 C22 121.7(10) . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C24 C23 C21 121.6(11) . .
C24 C23 H23A 119.2 . .
C21 C23 H23A 119.2 . .
C23 C24 C26 118.8(11) . .
C23 C24 C25 120.6(11) . .
C26 C24 C25 120.6(11) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 C27 122.2(11) . .
C24 C26 H26A 118.9 . .
C27 C26 H26A 118.9 . .
C26 C27 C2 119.5(11) . .
C26 C27 C28 119.0(10) . .
C2 C27 C28 121.5(10) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C115 C113 C3 120.3(13) . .
C115 C113 C114 118.8(13) . .
C3 C113 C114 120.8(11) . .
C113 C114 H11A 109.5 . .
C113 C114 H11B 109.5 . .
H11A C114 H11B 109.5 . .
C113 C114 H11C 109.5 . .
H11A C114 H11C 109.5 . .
H11B C114 H11C 109.5 . .
C116 C115 C113 121.8(14) . .
C116 C115 H11D 119.1 . .
C113 C115 H11D 119.1 . .
C115 C116 C118 119.7(12) . .
C115 C116 C117 120.1(15) . .
C118 C116 C117 120.2(14) . .
C116 C117 H11E 109.5 . .
C116 C117 H11F 109.5 . .
H11E C117 H11F 109.5 . .
C116 C117 H11G 109.5 . .
H11E C117 H11G 109.5 . .
H11F C117 H11G 109.5 . .
C116 C118 C119 120.3(13) . .
C116 C118 H11H 119.9 . .
C119 C118 H11H 119.9 . .
C3 C119 C118 119.8(13) . .
C3 C119 C120 123.2(12) . .
C118 C119 C120 116.8(12) . .
C119 C120 H12A 109.5 . .
C119 C120 H12B 109.5 . .
H12A C120 H12B 109.5 . .
C119 C120 H12C 109.5 . .
H12A C120 H12C 109.5 . .
H12B C120 H12C 109.5 . .
C123 C121 C4 122.2(12) . .
C123 C121 C122 118.3(11) . .
C4 C121 C122 119.5(11) . .
C121 C122 H12D 109.5 . .
C121 C122 H12E 109.5 . .
H12D C122 H12E 109.5 . .
C121 C122 H12F 109.5 . .
H12D C122 H12F 109.5 . .
H12E C122 H12F 109.5 . .
C121 C123 C124 121.4(11) . .
C121 C123 H12G 119.3 . .
C124 C123 H12G 119.3 . .
C126 C124 C123 116.8(11) . .
C126 C124 C125 121.4(12) . .
C123 C124 C125 121.6(11) . .
C124 C125 H12H 109.5 . .
C124 C125 H12I 109.5 . .
H12H C125 H12I 109.5 . .
C124 C125 H12J 109.5 . .
H12H C125 H12J 109.5 . .
H12I C125 H12J 109.5 . .
C127 C126 C124 122.3(12) . .
C127 C126 H12K 118.8 . .
C124 C126 H12K 118.8 . .
C126 C127 C4 121.7(11) . .
C126 C127 C128 117.2(11) . .
C4 C127 C128 121.1(11) . .
C127 C128 H12L 109.5 . .
C127 C128 H12M 109.5 . .
H12L C128 H12M 109.5 . .
C127 C128 H12N 109.5 . .
H12L C128 H12N 109.5 . .
H12M C128 H12N 109.5 . .
N2 C129 C130 110.1(10) . .
N2 C129 C140 117.7(11) . .
C130 C129 C140 132.2(11) . .
C129 C130 C131 105.1(10) . .
C129 C130 H13A 127.5 . .
C131 C130 H13A 127.5 . .
N1 C131 C130 107.5(10) . .
N1 C131 C132 118.4(11) . .
C130 C131 C132 134.1(12) . .
C131 C132 N3 110.5(10) . .
C131 C132 H13B 109.5 . .
N3 C132 H13B 109.5 . .
C131 C132 H13C 109.5 . .
N3 C132 H13C 109.5 . .
H13B C132 H13C 108.1 . .
N3 C133 H13D 109.5 . .
N3 C133 H13E 109.5 . .
H13D C133 H13E 109.5 . .
N3 C133 H13F 109.5 . .
H13D C133 H13F 109.5 . .
H13E C133 H13F 109.5 . .
N3 C134 C135 112.1(10) . .
N3 C134 H13G 109.2 . .
C135 C134 H13G 109.2 . .
N3 C134 H13H 109.2 . .
C135 C134 H13H 109.2 . .
H13G C134 H13H 107.9 . .
N4 C135 C136 122.4(11) . .
N4 C135 C134 115.8(10) . .
C136 C135 C134 121.7(11) . .
C137 C136 C135 118.9(12) . .
C137 C136 H13I 120.5 . .
C135 C136 H13I 120.5 . .
C136 C137 C138 119.7(12) . .
C136 C137 H13J 120.1 . .
C138 C137 H13J 120.1 . .
C139 C138 C137 116.4(12) . .
C139 C138 H13K 121.8 . .
C137 C138 H13K 121.8 . .
N4 C139 C138 124.9(12) . .
N4 C139 H13L 117.5 . .
C138 C139 H13L 117.5 . .
N5 C140 C129 109.3(9) . .
N5 C140 H14D 109.8 . .
C129 C140 H14D 109.8 . .
N5 C140 H14E 109.8 . .
C129 C140 H14E 109.8 . .
H14D C140 H14E 108.3 . .
N5 C141 H14F 109.5 . .
N5 C141 H14G 109.5 . .
H14F C141 H14G 109.5 . .
N5 C141 H14H 109.5 . .
H14F C141 H14H 109.5 . .
H14G C141 H14H 109.5 . .
C143 C142 N5 113.0(10) . .
C143 C142 H14I 109.0 . .
N5 C142 H14I 109.0 . .
C143 C142 H14J 109.0 . .
N5 C142 H14J 109.0 . .
H14I C142 H14J 107.8 . .
N6 C143 C144 120.3(11) . .
N6 C143 C142 117.4(10) . .
C144 C143 C142 122.2(11) . .
C145 C144 C143 120.7(12) . .
C145 C144 H14K 119.6 . .
C143 C144 H14K 119.6 . .
C144 C145 C146 119.0(11) . .
C144 C145 H14L 120.5 . .
C146 C145 H14L 120.5 . .
C147 C146 C145 116.6(11) . .
C147 C146 H14M 121.7 . .
C145 C146 H14M 121.7 . .
N6 C147 C146 125.2(12) . .
N6 C147 H14N 117.4 . .
C146 C147 H14N 117.4 . .
N15 C152 H15B 109.5 . .
N15 C152 H15C 109.5 . .
H15B C152 H15C 109.5 . .
N15 C152 H15D 109.5 . .
H15B C152 H15D 109.5 . .
H15C C152 H15D 109.5 . .
N15 C153 C154 109.9(14) . .
N15 C153 H15E 109.7 . .
C154 C153 H15E 109.7 . .
N15 C153 H15F 109.7 . .
C154 C153 H15F 109.7 . .
H15E C153 H15F 108.2 . .
N16 C154 C155 119.4(15) . .
N16 C154 C153 116.4(14) . .
C155 C154 C153 124.2(14) . .
C156 C155 C154 118.8(14) . .
C156 C155 H15G 120.6 . .
C154 C155 H15G 120.6 . .
C155 C156 C157 120.0(15) . .
C155 C156 H15H 120.0 . .
C157 C156 H15H 120.0 . .
C158 C157 C156 118.8(16) . .
C158 C157 H15I 120.6 . .
C156 C157 H15I 120.6 . .
N16 C158 C157 121.7(14) . .
N16 C158 H15J 119.1 . .
C157 C158 H15J 119.1 . .
N15 C151_A C150_A 113(5) . .
N15 C151_A H15K 109.0 . .
C150_A C151_A H15K 109.0 . .
N15 C151_A H15L 109.0 . .
C150_A C151_A H15L 109.0 . .
H15K C151_A H15L 107.8 . .
N11 C148_A C149_A 106(4) . .
N11 C148_A C159_A 108(3) . .
C149_A C148_A C159_A 146(4) . .
C150_A C149_A C148_A 114(4) . .
C150_A C149_A H14O 123.2 . .
C148_A C149_A H14O 123.2 . .
C149_A C150_A N12 102(5) . .
C149_A C150_A C151_A 145(5) . .
N12 C150_A C151_A 109(5) . .
N13 C159_A C148_A 119(2) . .
N13 C159_A H15M 107.7 . .
C148_A C159_A H15M 107.7 . .
N13 C159_A H15S 107.7 . .
C148_A C159_A H15S 107.7 . .
H15M C159_A H15S 107.1 . .
N13 C160_A H16A 109.5 . .
N13 C160_A H16B 109.5 . .
N13 C160_A H16C 109.5 . .
N13 C161_A C162_A 120(2) . .
N13 C161_A H16D 107.2 . .
C162_A C161_A H16D 107.2 . .
N13 C161_A H16L 107.2 . .
C162_A C161_A H16L 107.2 . .
H16D C161_A H16L 106.9 . .
C163_A C162_A C161_A 137(3) . .
C163_A C162_A N14 112(3) . .
C161_A C162_A N14 110(3) . .
C164_A C163_A C162_A 122(6) . .
C164_A C163_A H16E 118.9 . .
C162_A C163_A H16E 118.9 . .
C163_A C164_A C165_A 127(7) . .
C163_A C164_A H164 116.4 . .
C165_A C164_A H164 116.4 . .
C166_A C165_A C164_A 122(6) . .
C166_A C165_A H165 119.2 . .
C164_A C165_A H165 119.2 . .
C165_A C166_A N14 121(6) . .
C165_A C166_A H16H 119.4 . .
N14 C166_A H16H 119.4 . .
N15 C151_B C150_B 109(4) . .
N15 C151_B H15N 109.9 . .
C150_B C151_B H15N 109.9 . .
N15 C151_B H15P 109.9 . .
C150_B C151_B H15P 109.9 . .
H15N C151_B H15P 108.3 . .
N11 C148_B C149_B 103(3) . .
N11 C148_B C159_B 123(3) . .
C149_B C148_B C159_B 134(3) . .
C150_B C149_B C148_B 104(3) . .
C150_B C149_B H14S 128.1 . .
C148_B C149_B H14S 128.1 . .
N12 C150_B C149_B 111(4) . .
N12 C150_B C151_B 124(5) . .
C149_B C150_B C151_B 122(4) . .
N13 C159_B C148_B 115(2) . .
N13 C159_B H15Q 108.5 . .
C148_B C159_B H15Q 108.5 . .
N13 C159_B H15R 108.5 . .
C148_B C159_B H15R 108.5 . .
H15Q C159_B H15R 107.5 . .
N13 C160_B H16I 109.5 . .
N13 C160_B H16J 109.5 . .
H16I C160_B H16J 109.5 . .
N13 C160_B H16K 109.5 . .
H16I C160_B H16K 109.5 . .
H16J C160_B H16K 109.5 . .
N13 C161_B C162_B 114.7(17) . .
N13 C161_B H16R 108.6 . .
C162_B C161_B H16R 108.6 . .
N13 C161_B H16S 108.6 . .
C162_B C161_B H16S 108.6 . .
H16R C161_B H16S 107.6 . .
N14 C162_B C163_B 122(3) . .
N14 C162_B C161_B 117(3) . .
C163_B C162_B C161_B 121(3) . .
C162_B C163_B C164_B 121(3) . .
C162_B C163_B H16M 119.3 . .
C164_B C163_B H16M 119.3 . .
C165_B C164_B C163_B 110(4) . .
C165_B C164_B H16F 125.0 . .
C163_B C164_B H16F 125.0 . .
C164_B C165_B C166_B 118(4) . .
C164_B C165_B H16G 121.0 . .
C166_B C165_B H16G 121.0 . .
N14 C166_B C165_B 121(4) . .
N14 C166_B H16Q 119.7 . .
C165_B C166_B H16Q 119.7 . .
O1_1 Cu5_1 C3_1 176.3(4) . .
O1_1 Cu5_1 Cu7_1 124.7(2) . .
C3_1 Cu5_1 Cu7_1 59.0(3) . .
O1_1 Cu5_1 Cu5_1 37.0(3) . 2_655
C3_1 Cu5_1 Cu5_1 146.0(4) . 2_655
Cu7_1 Cu5_1 Cu5_1 93.51(7) . 2_655
O1_1 Cu5_1 Cu3_1 34.48(15) . .
C3_1 Cu5_1 Cu3_1 142.1(4) . .
Cu7_1 Cu5_1 Cu3_1 155.12(9) . .
Cu5_1 Cu5_1 Cu3_1 61.74(5) 2_655 .
Cu3_1 O1_1 Cu3_1 103.6(5) 2_655 .
Cu3_1 O1_1 Cu5_1 113.07(8) 2_655 .
Cu3_1 O1_1 Cu5_1 110.61(8) . .
Cu3_1 O1_1 Cu5_1 110.61(8) 2_655 2_655
Cu3_1 O1_1 Cu5_1 113.07(8) . 2_655
Cu5_1 O1_1 Cu5_1 106.1(5) . 2_655
C130_1 N11_1 N11_1 107.8(6) . 2_655
C130_1 N11_1 Cu7_1 119.3(8) . .
N11_1 N11_1 Cu7_1 132.3(3) 2_655 .
C119_1 C3_1 C113_1 117.9(12) . .
C119_1 C3_1 Cu5_1 120.1(9) . .
C113_1 C3_1 Cu5_1 120.0(10) . .
C119_1 C3_1 Cu7_1 103.2(8) . .
C113_1 C3_1 Cu7_1 108.5(8) . .
Cu5_1 C3_1 Cu7_1 71.7(4) . .
N11_1 Cu7_1 N14_1 119.3(4) . .
N11_1 Cu7_1 C3_1 115.8(4) . .
N14_1 Cu7_1 C3_1 124.9(4) . .
N11_1 Cu7_1 N13_1 77.7(4) . .
N14_1 Cu7_1 N13_1 79.2(4) . .
C3_1 Cu7_1 N13_1 112.3(4) . .
N11_1 Cu7_1 Cu5_1 112.6(3) . .
N14_1 Cu7_1 Cu5_1 107.0(3) . .
C3_1 Cu7_1 Cu5_1 49.3(3) . .
N13_1 Cu7_1 Cu5_1 161.1(3) . .
C132_1 N13_1 C133_1 114.5(10) . .
C132_1 N13_1 C134_1 112.5(10) . .
C133_1 N13_1 C134_1 111.0(10) . .
C132_1 N13_1 Cu7_1 103.7(7) . .
C133_1 N13_1 Cu7_1 116.7(8) . .
C134_1 N13_1 Cu7_1 97.1(6) . .
C13_1 C1_1 C19_1 115.5(11) . .
C13_1 C1_1 Cu3_1 121.4(9) . .
C19_1 C1_1 Cu3_1 120.5(10) . .
C13_1 C1_1 Cu1_1 104.4(10) . .
C19_1 C1_1 Cu1_1 107.5(8) . .
Cu3_1 C1_1 Cu1_1 74.7(4) . .
C139_1 N14_1 C135_1 115.8(11) . .
C139_1 N14_1 Cu7_1 128.7(8) . .
C135_1 N14_1 Cu7_1 115.2(8) . .
O1_1 Cu3_1 C1_1 175.7(5) . .
O1_1 Cu3_1 Cu1_1 127.5(2) . .
C1_1 Cu3_1 Cu1_1 56.9(4) . .
O1_1 Cu3_1 Cu3_1 38.2(3) . 2_655
C1_1 Cu3_1 Cu3_1 145.4(4) . 2_655
Cu1_1 Cu3_1 Cu3_1 94.77(6) . 2_655
O1_1 Cu3_1 Cu5_1 34.91(14) . .
C1_1 Cu3_1 Cu5_1 144.9(4) . .
Cu1_1 Cu3_1 Cu5_1 117.33(8) . .
Cu3_1 Cu3_1 Cu5_1 62.62(5) 2_655 .
N2A_1 Cu1_1 N6A_1 127.5(14) 2_655 2_655
N2A_1 Cu1_1 N1A_1 22.6(6) 2_655 .
N6A_1 Cu1_1 N1A_1 107.0(14) 2_655 .
N2A_1 Cu1_1 C1_1 110.4(7) 2_655 .
N6A_1 Cu1_1 C1_1 121.8(13) 2_655 .
N1A_1 Cu1_1 C1_1 131.0(7) . .
N2A_1 Cu1_1 N4A_1 126.6(14) 2_655 .
N6A_1 Cu1_1 N4A_1 7(2) 2_655 .
N1A_1 Cu1_1 N4A_1 107.5(13) . .
C1_1 Cu1_1 N4A_1 121.5(12) . .
N2A_1 Cu1_1 N5A_1 82.1(7) 2_655 2_655
N6A_1 Cu1_1 N5A_1 80.1(11) 2_655 2_655
N1A_1 Cu1_1 N5A_1 86.1(7) . 2_655
C1_1 Cu1_1 N5A_1 105.3(5) . 2_655
N4A_1 Cu1_1 N5A_1 73.6(16) . 2_655
N2A_1 Cu1_1 Cu3_1 111.9(6) 2_655 .
N6A_1 Cu1_1 Cu3_1 106.2(11) 2_655 .
N1A_1 Cu1_1 Cu3_1 116.0(7) . .
C1_1 Cu1_1 Cu3_1 48.5(4) . .
N4A_1 Cu1_1 Cu3_1 111.2(15) . .
N5A_1 Cu1_1 Cu3_1 152.7(4) 2_655 .
N2A_1 Cu1_1 N3A_1 70.2(7) 2_655 .
N6A_1 Cu1_1 N3A_1 81.1(12) 2_655 .
N1A_1 Cu1_1 N3A_1 71.3(7) . .
C1_1 Cu1_1 N3A_1 118.0(5) . .
N4A_1 Cu1_1 N3A_1 75.3(16) . .
N5A_1 Cu1_1 N3A_1 15.4(4) 2_655 .
Cu3_1 Cu1_1 N3A_1 166.4(4) . .
C115_1 C113_1 C3_1 120.0(12) . .
C115_1 C113_1 C114_1 118.4(12) . .
C3_1 C113_1 C114_1 121.6(12) . .
C113_1 C114_1 H14P_1 109.5 . .
C113_1 C114_1 H14Q_1 109.5 . .
H14P_1 C114_1 H14Q_1 109.5 . .
C113_1 C114_1 H14R_1 109.5 . .
H14P_1 C114_1 H14R_1 109.5 . .
H14Q_1 C114_1 H14R_1 109.5 . .
C116_1 C115_1 C113_1 122.1(12) . .
C116_1 C115_1 H15O_1 118.9 . .
C113_1 C115_1 H15O_1 118.9 . .
C118_1 C116_1 C115_1 117.0(13) . .
C118_1 C116_1 C117_1 122.5(14) . .
C115_1 C116_1 C117_1 120.4(13) . .
C116_1 C117_1 H17D_1 109.5 . .
C116_1 C117_1 H17E_1 109.5 . .
H17D_1 C117_1 H17E_1 109.5 . .
C116_1 C117_1 H17F_1 109.5 . .
H17D_1 C117_1 H17F_1 109.5 . .
H17E_1 C117_1 H17F_1 109.5 . .
C116_1 C118_1 C119_1 122.8(13) . .
C116_1 C118_1 H18B_1 118.6 . .
C119_1 C118_1 H18B_1 118.6 . .
C3_1 C119_1 C118_1 119.8(12) . .
C3_1 C119_1 C120_1 123.0(12) . .
C118_1 C119_1 C120_1 117.1(12) . .
C119_1 C120_1 H20D_1 109.5 . .
C119_1 C120_1 H20E_1 109.5 . .
H20D_1 C120_1 H20E_1 109.5 . .
C119_1 C120_1 H20F_1 109.5 . .
H20D_1 C120_1 H20F_1 109.5 . .
H20E_1 C120_1 H20F_1 109.5 . .
N11_1 C130_1 C131_1 111.5(11) . .
N11_1 C130_1 C132_1 117.4(10) . .
C131_1 C130_1 C132_1 131.0(11) . .
C130_1 C131_1 C130_1 101.4(15) 2_655 .
C130_1 C131_1 H30A_1 129.3 2_655 .
C130_1 C131_1 H30A_1 129.3 . .
N13_1 C132_1 C130_1 110.3(10) . .
N13_1 C132_1 H31A_1 109.6 . .
C130_1 C132_1 H31A_1 109.6 . .
N13_1 C132_1 H31B_1 109.6 . .
C130_1 C132_1 H31B_1 109.6 . .
H31A_1 C132_1 H31B_1 108.1 . .
N13_1 C133_1 H32A_1 109.5 . .
N13_1 C133_1 H32B_1 109.5 . .
H32A_1 C133_1 H32B_1 109.5 . .
N13_1 C133_1 H32C_1 109.5 . .
H32A_1 C133_1 H32C_1 109.5 . .
H32B_1 C133_1 H32C_1 109.5 . .
N13_1 C134_1 C135_1 111.8(10) . .
N13_1 C134_1 H33A_1 109.2 . .
C135_1 C134_1 H33A_1 109.2 . .
N13_1 C134_1 H33B_1 109.2 . .
C135_1 C134_1 H33B_1 109.2 . .
H33A_1 C134_1 H33B_1 107.9 . .
N14_1 C135_1 C136_1 122.2(11) . .
N14_1 C135_1 C134_1 115.2(11) . .
C136_1 C135_1 C134_1 122.5(11) . .
C135_1 C136_1 C137_1 121.4(12) . .
C135_1 C136_1 H35A_1 119.3 . .
C137_1 C136_1 H35A_1 119.3 . .
C136_1 C137_1 C138_1 116.4(12) . .
C136_1 C137_1 H36A_1 121.8 . .
C138_1 C137_1 H36A_1 121.8 . .
C139_1 C138_1 C137_1 118.1(11) . .
C139_1 C138_1 H37A_1 120.9 . .
C137_1 C138_1 H37A_1 120.9 . .
N14_1 C139_1 C138_1 126.0(11) . .
N14_1 C139_1 H38A_1 117.0 . .
C138_1 C139_1 H38A_1 117.0 . .
N2A_1 N1A_1 C31A_1 104(2) . .
N2A_1 N1A_1 Cu1_1 131.5(19) . .
C31A_1 N1A_1 Cu1_1 124.7(18) . .
C33A_1 N3A_1 C34A_1 112.4(9) . .
C33A_1 N3A_1 C32A_1 112.2(8) . .
C34A_1 N3A_1 C32A_1 111.9(8) . .
C33A_1 N3A_1 Cu1_1 112.8(15) . .
C34A_1 N3A_1 Cu1_1 101.9(12) . .
C32A_1 N3A_1 Cu1_1 105.0(13) . .
C39A_1 N4A_1 C35A_1 122(3) . .
C39A_1 N4A_1 Cu1_1 122(3) . .
C35A_1 N4A_1 Cu1_1 115(3) . .
C29A_1 C30A_1 C31A_1 104(2) . .
C29A_1 C30A_1 H39A_1 128.1 . .
C31A_1 C30A_1 H39A_1 128.1 . .
N1A_1 C31A_1 C30A_1 112(2) . .
N1A_1 C31A_1 C32A_1 115(2) . .
C30A_1 C31A_1 C32A_1 132(2) . .
N3A_1 C32A_1 C31A_1 109.0(17) . .
N3A_1 C32A_1 H41A_1 109.9 . .
C31A_1 C32A_1 H41A_1 109.9 . .
N3A_1 C32A_1 H41B_1 109.9 . .
C31A_1 C32A_1 H41B_1 109.9 . .
H41A_1 C32A_1 H41B_1 108.3 . .
N3A_1 C34A_1 C35A_1 110.1(17) . .
N3A_1 C34A_1 H43A_1 109.6 . .
C35A_1 C34A_1 H43A_1 109.6 . .
N3A_1 C34A_1 H43B_1 109.6 . .
C35A_1 C34A_1 H43B_1 109.6 . .
H43A_1 C34A_1 H43B_1 108.2 . .
N4A_1 C35A_1 C36A_1 122(3) . .
N4A_1 C35A_1 C34A_1 122(3) . .
C36A_1 C35A_1 C34A_1 116(3) . .
C37A_1 C36A_1 C35A_1 114(3) . .
C37A_1 C36A_1 H45A_1 123.1 . .
C35A_1 C36A_1 H45A_1 123.1 . .
C36A_1 C37A_1 C38A_1 124(4) . .
C36A_1 C37A_1 H46A_1 118.0 . .
C38A_1 C37A_1 H46A_1 118.0 . .
C39A_1 C38A_1 C37A_1 116(4) . .
C39A_1 C38A_1 H47A_1 121.9 . .
C37A_1 C38A_1 H47A_1 121.9 . .
N4A_1 C39A_1 C38A_1 121(4) . .
N4A_1 C39A_1 H48A_1 119.3 . .
C38A_1 C39A_1 H48A_1 119.3 . .
C15_1 C13_1 C1_1 122.4(13) . .
C15_1 C13_1 C14_1 117.5(12) . .
C1_1 C13_1 C14_1 120.0(11) . .
C13_1 C14_1 H84A_1 109.5 . .
C13_1 C14_1 H84B_1 109.5 . .
H84A_1 C14_1 H84B_1 109.5 . .
C13_1 C14_1 H84C_1 109.5 . .
H84A_1 C14_1 H84C_1 109.5 . .
H84B_1 C14_1 H84C_1 109.5 . .
C16_1 C15_1 C13_1 120.9(14) . .
C16_1 C15_1 H85A_1 119.5 . .
C13_1 C15_1 H85A_1 119.5 . .
C18_1 C16_1 C15_1 118.9(12) . .
C18_1 C16_1 C17_1 120.0(15) . .
C15_1 C16_1 C17_1 121.0(15) . .
C16_1 C17_1 H87A_1 109.5 . .
C16_1 C17_1 H87B_1 109.5 . .
H87A_1 C17_1 H87B_1 109.5 . .
C16_1 C17_1 H87C_1 109.5 . .
H87A_1 C17_1 H87C_1 109.5 . .
H87B_1 C17_1 H87C_1 109.5 . .
C16_1 C18_1 C19_1 121.6(14) . .
C16_1 C18_1 H88A_1 119.2 . .
C19_1 C18_1 H88A_1 119.2 . .
C18_1 C19_1 C1_1 120.3(13) . .
C18_1 C19_1 C20_1 117.8(12) . .
C1_1 C19_1 C20_1 121.9(12) . .
C19_1 C20_1 H90A_1 109.5 . .
C19_1 C20_1 H90B_1 109.5 . .
H90A_1 C20_1 H90B_1 109.5 . .
C19_1 C20_1 H90C_1 109.5 . .
H90A_1 C20_1 H90C_1 109.5 . .
H90B_1 C20_1 H90C_1 109.5 . .
N1A_1 N2A_1 C29A_1 111(2) . .
N1A_1 N2A_1 Cu1_1 132.3(18) . 2_655
C29A_1 N2A_1 Cu1_1 115.7(17) . 2_655
C41A_1 N5A_1 C40A_1 112.8(8) . .
C41A_1 N5A_1 C42A_1 112.1(8) . .
C40A_1 N5A_1 C42A_1 112.0(8) . .
C41A_1 N5A_1 Cu1_1 122.9(12) . 2_655
C40A_1 N5A_1 Cu1_1 102.8(11) . 2_655
C42A_1 N5A_1 Cu1_1 92.5(10) . 2_655
C43A_1 N6A_1 C47A_1 113(3) . .
C43A_1 N6A_1 Cu1_1 118(3) . 2_655
C47A_1 N6A_1 Cu1_1 129(2) . 2_655
C30A_1 C29A_1 N2A_1 109(2) . .
C30A_1 C29A_1 C40A_1 129(2) . .
N2A_1 C29A_1 C40A_1 121.6(19) . .
N5A_1 C40A_1 C29A_1 111.9(15) . .
N5A_1 C40A_1 H41C_1 109.2 . .
C29A_1 C40A_1 H41C_1 109.2 . .
N5A_1 C40A_1 H41D_1 109.2 . .
C29A_1 C40A_1 H41D_1 109.2 . .
H41C_1 C40A_1 H41D_1 107.9 . .
N5A_1 C42A_1 C43A_1 112.2(15) . .
N5A_1 C42A_1 H43C_1 109.2 . .
C43A_1 C42A_1 H43C_1 109.2 . .
N5A_1 C42A_1 H43D_1 109.2 . .
C43A_1 C42A_1 H43D_1 109.2 . .
H43C_1 C42A_1 H43D_1 107.9 . .
C44A_1 C43A_1 N6A_1 125(3) . .
C44A_1 C43A_1 C42A_1 126(2) . .
N6A_1 C43A_1 C42A_1 109(2) . .
C43A_1 C44A_1 C45A_1 121(3) . .
C43A_1 C44A_1 H45B_1 119.7 . .
C45A_1 C44A_1 H45B_1 119.6 . .
C46A_1 C45A_1 C44A_1 117(4) . .
C46A_1 C45A_1 H46B_1 121.3 . .
C44A_1 C45A_1 H46B_1 121.3 . .
C45A_1 C46A_1 C47A_1 122(3) . .
C45A_1 C46A_1 H47C_1 119.0 . .
C47A_1 C46A_1 H47C_1 119.0 . .
N6A_1 C47A_1 C46A_1 122(3) . .
N6A_1 C47A_1 H48B_1 118.9 . .
C46A_1 C47A_1 H48B_1 118.9 . .
C2T O1T C5T 103.4(12) . .
O1T C2T C3T 102.8(12) . .
O1T C2T H2TA 111.2 . .
C3T C2T H2TA 111.2 . .
O1T C2T H2TB 111.2 . .
C3T C2T H2TB 111.2 . .
H2TA C2T H2TB 109.1 . .
C4T C3T C2T 102.9(10) . .
C4T C3T H3TA 111.2 . .
C2T C3T H3TA 111.2 . .
C4T C3T H3TB 111.2 . .
C2T C3T H3TB 111.2 . .
H3TA C3T H3TB 109.1 . .
C3T C4T C5T 104.3(8) . .
C3T C4T H4TA 110.9 . .
C5T C4T H4TA 110.9 . .
C3T C4T H4TB 110.9 . .
C5T C4T H4TB 110.9 . .
H4TA C4T H4TB 108.9 . .
O1T C5T C4T 104.7(11) . .
O1T C5T H5TA 110.8 . .
C4T C5T H5TA 110.8 . .
O1T C5T H5TB 110.8 . .
C4T C5T H5TB 110.8 . .
H5TA C5T H5TB 108.9 . .
C2S O1S C5S 106.2(12) . .
O1S C2S C3S 108.0(9) . .
O1S C2S H2SA 110.1 . .
C3S C2S H2SA 110.1 . .
O1S C2S H2SB 110.1 . .
C3S C2S H2SB 110.1 . .
H2SA C2S H2SB 108.4 . .
C2S C3S C4S 104.3(9) . .
C2S C3S H3SA 110.9 . .
C4S C3S H3SA 110.9 . .
C2S C3S H3SB 110.9 . .
C4S C3S H3SB 110.9 . .
H3SA C3S H3SB 108.9 . .
C3S C4S C5S 102.6(10) . .
C3S C4S H4SA 111.3 . .
C5S C4S H4SA 111.3 . .
C3S C4S H4SB 111.3 . .
C5S C4S H4SB 111.3 . .
H4SA C4S H4SB 109.2 . .
O1S C5S C4S 104.1(12) . .
O1S C5S H5SA 110.9 . .
C4S C5S H5SA 110.9 . .
O1S C5S H5SB 110.9 . .
C4S C5S H5SB 110.9 . .
H5SA C5S H5SB 109.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N1 1.981(9) .
Cu1 N4 2.045(9) .
Cu1 C1 2.141(11) .
Cu1 N3 2.413(9) .
Cu1 Cu3 2.474(2) .
O1 Cu6 1.847(7) .
O1 Cu4 1.849(7) .
O1 Cu3 1.850(7) .
O1 Cu5 1.852(7) .
N1 N2 1.357(12) .
N1 C131 1.366(15) .
C1 C19 1.411(16) .
C1 C13 1.418(17) .
C1 Cu3 1.924(11) .
Cu2 N2 2.009(9) .
Cu2 N6 2.068(9) .
Cu2 C2 2.138(11) .
Cu2 N5 2.322(9) .
Cu2 Cu4 2.426(2) .
N2 C129 1.320(15) .
C2 C21 1.409(16) .
C2 C27 1.435(16) .
C2 Cu4 1.938(11) .
Cu3 Cu4 2.896(2) .
Cu3 Cu6 2.965(2) .
Cu3 Cu5 2.972(2) .
N3 C134 1.459(16) .
N3 C133 1.457(15) .
N3 C132 1.479(15) .
N4 C139 1.335(15) .
N4 C135 1.336(15) .
Cu5 C3 1.934(12) .
Cu5 Cu7 2.426(2) .
Cu5 Cu6 2.939(2) .
N5 C140 1.458(15) .
N5 C142 1.465(15) .
N5 C141 1.495(15) .
Cu6 C4 1.936(11) .
Cu6 Cu8 2.434(2) .
N6 C147 1.319(14) .
N6 C143 1.358(15) .
Cu7 N11 2.026(15) .
Cu7 N14 2.121(13) .
Cu7 C3 2.172(12) .
Cu7 N13 2.371(12) .
Cu8 N12 1.967(15) .
Cu8 N16 2.082(11) .
Cu8 C4 2.165(12) .
Cu8 N15 2.367(11) .
N11 N12 1.317(19) .
N11 C148_B 1.35(3) .
N11 C148_A 1.44(4) .
C3 C119 1.401(18) .
C3 C113 1.443(19) .
N12 C150_B 1.25(4) .
N12 C150_A 1.55(5) .
C4 C127 1.421(17) .
C4 C121 1.420(16) .
N13 C161_B 1.395(18) .
N13 C159_B 1.397(18) .
N13 C160_A 1.46(2) .
N13 C160_B 1.408(18) .
N13 C161_A 1.47(2) .
N13 C159_A 1.48(2) .
C13 C15 1.418(17) .
C13 C14 1.506(16) .
N14 C166_B 1.25(4) .
N14 C162_B 1.26(3) .
N14 C166_A 1.40(6) .
N14 C162_A 1.58(4) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
N15 C151_A 1.33(8) .
N15 C153 1.442(18) .
N15 C152 1.51(2) .
N15 C151_B 1.54(6) .
C15 C16 1.385(18) .
C15 H15A 0.9500 .
N16 C154 1.329(17) .
N16 C158 1.338(18) .
C16 C18 1.346(19) .
C16 C17 1.512(18) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.455(18) .
C18 H18A 0.9500 .
C19 C20 1.494(19) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 C23 1.394(16) .
C21 C22 1.512(16) .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 C24 1.373(16) .
C23 H23A 0.9500 .
C24 C26 1.375(17) .
C24 C25 1.532(16) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 C27 1.382(16) .
C26 H26A 0.9500 .
C27 C28 1.500(17) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C113 C115 1.392(17) .
C113 C114 1.498(19) .
C114 H11A 0.9800 .
C114 H11B 0.9800 .
C114 H11C 0.9800 .
C115 C116 1.36(2) .
C115 H11D 0.9500 .
C116 C118 1.41(2) .
C116 C117 1.510(19) .
C117 H11E 0.9800 .
C117 H11F 0.9800 .
C117 H11G 0.9800 .
C118 C119 1.436(18) .
C118 H11H 0.9500 .
C119 C120 1.50(2) .
C120 H12A 0.9800 .
C120 H12B 0.9800 .
C120 H12C 0.9800 .
C121 C123 1.379(17) .
C121 C122 1.529(18) .
C122 H12D 0.9800 .
C122 H12E 0.9800 .
C122 H12F 0.9800 .
C123 C124 1.400(18) .
C123 H12G 0.9500 .
C124 C126 1.399(17) .
C124 C125 1.524(18) .
C125 H12H 0.9800 .
C125 H12I 0.9800 .
C125 H12J 0.9800 .
C126 C127 1.369(17) .
C126 H12K 0.9500 .
C127 C128 1.505(17) .
C128 H12L 0.9800 .
C128 H12M 0.9800 .
C128 H12N 0.9800 .
C129 C130 1.394(17) .
C129 C140 1.508(17) .
C130 C131 1.398(17) .
C130 H13A 0.9500 .
C131 C132 1.469(17) .
C132 H13B 0.9900 .
C132 H13C 0.9900 .
C133 H13D 0.9800 .
C133 H13E 0.9800 .
C133 H13F 0.9800 .
C134 C135 1.513(17) .
C134 H13G 0.9900 .
C134 H13H 0.9900 .
C135 C136 1.380(17) .
C136 C137 1.377(19) .
C136 H13I 0.9500 .
C137 C138 1.398(18) .
C137 H13J 0.9500 .
C138 C139 1.370(16) .
C138 H13K 0.9500 .
C139 H13L 0.9500 .
C140 H14D 0.9900 .
C140 H14E 0.9900 .
C141 H14F 0.9800 .
C141 H14G 0.9800 .
C141 H14H 0.9800 .
C142 C143 1.466(17) .
C142 H14I 0.9900 .
C142 H14J 0.9900 .
C143 C144 1.408(16) .
C144 C145 1.349(17) .
C144 H14K 0.9500 .
C145 C146 1.418(18) .
C145 H14L 0.9500 .
C146 C147 1.382(16) .
C146 H14M 0.9500 .
C147 H14N 0.9500 .
C152 H15B 0.9800 .
C152 H15C 0.9800 .
C152 H15D 0.9800 .
C153 C154 1.50(2) .
C153 H15E 0.9900 .
C153 H15F 0.9900 .
C154 C155 1.43(2) .
C155 C156 1.35(2) .
C155 H15G 0.9500 .
C156 C157 1.39(2) .
C156 H15H 0.9500 .
C157 C158 1.363(19) .
C157 H15I 0.9500 .
C158 H15J 0.9500 .
C151_A C150_A 1.60(5) .
C151_A H15K 0.9900 .
C151_A H15L 0.9900 .
C148_A C149_A 1.43(6) .
C148_A C159_A 1.60(5) .
C149_A C150_A 1.27(8) .
C149_A H14O 0.9500 .
C159_A H15M 0.9900 .
C159_A H15S 0.9900 .
C160_A H16A 0.9800 .
C160_A H16B 0.9800 .
C160_A H16C 0.9800 .
C161_A C162_A 1.47(5) .
C161_A H16D 0.9900 .
C161_A H16L 0.9900 .
C162_A C163_A 1.47(6) .
C163_A C164_A 1.01(7) .
C163_A H16E 0.9500 .
C164_A C165_A 1.36(7) .
C164_A H164 0.9500 .
C165_A C166_A 1.24(7) .
C165_A H165 0.9500 .
C166_A H16H 0.9500 .
C151_B C150_B 1.49(4) .
C151_B H15N 0.9900 .
C151_B H15P 0.9900 .
C148_B C149_B 1.42(5) .
C148_B C159_B 1.49(4) .
C149_B C150_B 1.41(7) .
C149_B H14S 0.9500 .
C159_B H15Q 0.9900 .
C159_B H15R 0.9900 .
C160_B H16I 0.9800 .
C160_B H16J 0.9800 .
C160_B H16K 0.9800 .
C161_B C162_B 1.54(4) .
C161_B H16R 0.9900 .
C161_B H16S 0.9900 .
C162_B C163_B 1.30(5) .
C163_B C164_B 1.63(6) .
C163_B H16M 0.9500 .
C164_B C165_B 1.41(6) .
C164_B H16F 0.9500 .
C165_B C166_B 1.55(6) .
C165_B H16G 0.9500 .
C166_B H16Q 0.9500 .
Cu5_1 O1_1 1.849(7) .
Cu5_1 C3_1 1.937(12) .
Cu5_1 Cu7_1 2.425(2) .
Cu5_1 Cu5_1 2.954(3) 2_655
Cu5_1 Cu3_1 3.023(2) .
O1_1 Cu3_1 1.829(7) 2_655
O1_1 Cu3_1 1.829(7) .
O1_1 Cu5_1 1.849(7) 2_655
N11_1 C130_1 1.338(15) .
N11_1 N11_1 1.361(18) 2_655
N11_1 Cu7_1 1.982(9) .
C3_1 C119_1 1.395(18) .
C3_1 C113_1 1.414(17) .
C3_1 Cu7_1 2.189(12) .
Cu7_1 N14_1 2.052(10) .
Cu7_1 N13_1 2.346(9) .
N13_1 C132_1 1.453(16) .
N13_1 C133_1 1.456(16) .
N13_1 C134_1 1.476(16) .
C1_1 C13_1 1.412(18) .
C1_1 C19_1 1.428(18) .
C1_1 Cu3_1 1.907(13) .
C1_1 Cu1_1 2.133(13) .
N14_1 C139_1 1.334(15) .
N14_1 C135_1 1.350(15) .
Cu3_1 Cu1_1 2.457(3) .
Cu3_1 Cu3_1 2.874(3) 2_655
Cu1_1 N2A_1 1.90(2) 2_655
Cu1_1 N6A_1 1.94(3) 2_655
Cu1_1 N1A_1 2.09(2) .
Cu1_1 N4A_1 2.17(4) .
Cu1_1 N5A_1 2.313(14) 2_655
Cu1_1 N3A_1 2.49(2) .
C113_1 C115_1 1.401(18) .
C113_1 C114_1 1.507(18) .
C114_1 H14P_1 0.9800 .
C114_1 H14Q_1 0.9800 .
C114_1 H14R_1 0.9800 .
C115_1 C116_1 1.383(19) .
C115_1 H15O_1 0.9500 .
C116_1 C118_1 1.380(19) .
C116_1 C117_1 1.520(19) .
C117_1 H17D_1 0.9800 .
C117_1 H17E_1 0.9800 .
C117_1 H17F_1 0.9800 .
C118_1 C119_1 1.400(18) .
C118_1 H18B_1 0.9500 .
C119_1 C120_1 1.495(19) .
C120_1 H20D_1 0.9800 .
C120_1 H20E_1 0.9800 .
C120_1 H20F_1 0.9800 .
C130_1 C131_1 1.409(17) .
C130_1 C132_1 1.501(17) .
C131_1 C130_1 1.408(17) 2_655
C131_1 H30A_1 0.9500 .
C132_1 H31A_1 0.9900 .
C132_1 H31B_1 0.9900 .
C133_1 H32A_1 0.9800 .
C133_1 H32B_1 0.9800 .
C133_1 H32C_1 0.9800 .
C134_1 C135_1 1.504(18) .
C134_1 H33A_1 0.9900 .
C134_1 H33B_1 0.9900 .
C135_1 C136_1 1.364(17) .
C136_1 C137_1 1.375(18) .
C136_1 H35A_1 0.9500 .
C137_1 C138_1 1.409(18) .
C137_1 H36A_1 0.9500 .
C138_1 C139_1 1.347(17) .
C138_1 H37A_1 0.9500 .
C139_1 H38A_1 0.9500 .
N1A_1 N2A_1 1.35(2) .
N1A_1 C31A_1 1.35(3) .
N3A_1 C33A_1 1.472(12) .
N3A_1 C34A_1 1.475(12) .
N3A_1 C32A_1 1.476(12) .
N4A_1 C39A_1 1.33(6) .
N4A_1 C35A_1 1.34(6) .
C30A_1 C29A_1 1.34(3) .
C30A_1 C31A_1 1.41(3) .
C30A_1 H39A_1 0.9500 .
C31A_1 C32A_1 1.50(3) .
C32A_1 H41A_1 0.9900 .
C32A_1 H41B_1 0.9900 .
C33A_1 H42A_1 0.9800 .
C33A_1 H42B_1 0.9800 .
C33A_1 H42C_1 0.9800 .
C34A_1 C35A_1 1.53(2) .
C34A_1 H43A_1 0.9900 .
C34A_1 H43B_1 0.9900 .
C35A_1 C36A_1 1.42(5) .
C36A_1 C37A_1 1.40(6) .
C36A_1 H45A_1 0.9500 .
C37A_1 C38A_1 1.41(5) .
C37A_1 H46A_1 0.9500 .
C38A_1 C39A_1 1.37(5) .
C38A_1 H47A_1 0.9500 .
C39A_1 H48A_1 0.9500 .
C13_1 C15_1 1.392(18) .
C13_1 C14_1 1.51(2) .
C14_1 H84A_1 0.9800 .
C14_1 H84B_1 0.9800 .
C14_1 H84C_1 0.9800 .
C15_1 C16_1 1.38(2) .
C15_1 H85A_1 0.9500 .
C16_1 C18_1 1.37(2) .
C16_1 C17_1 1.513(19) .
C17_1 H87A_1 0.9800 .
C17_1 H87B_1 0.9800 .
C17_1 H87C_1 0.9800 .
C18_1 C19_1 1.422(19) .
C18_1 H88A_1 0.9500 .
C19_1 C20_1 1.51(2) .
C20_1 H90A_1 0.9800 .
C20_1 H90B_1 0.9800 .
C20_1 H90C_1 0.9800 .
N2A_1 C29A_1 1.36(3) .
N2A_1 Cu1_1 1.90(2) 2_655
N5A_1 C41A_1 1.471(11) .
N5A_1 C40A_1 1.472(11) .
N5A_1 C42A_1 1.477(11) .
N5A_1 Cu1_1 2.313(14) 2_655
N6A_1 C43A_1 1.38(5) .
N6A_1 C47A_1 1.40(6) .
N6A_1 Cu1_1 1.94(3) 2_655
C29A_1 C40A_1 1.50(3) .
C40A_1 H41C_1 0.9900 .
C40A_1 H41D_1 0.9900 .
C41A_1 H42D_1 0.9800 .
C41A_1 H42E_1 0.9800 .
C41A_1 H42F_1 0.9800 .
C42A_1 C43A_1 1.53(2) .
C42A_1 H43C_1 0.9900 .
C42A_1 H43D_1 0.9900 .
C43A_1 C44A_1 1.34(4) .
C44A_1 C45A_1 1.40(5) .
C44A_1 H45B_1 0.9500 .
C45A_1 C46A_1 1.30(5) .
C45A_1 H46B_1 0.9500 .
C46A_1 C47A_1 1.41(5) .
C46A_1 H47C_1 0.9500 .
C47A_1 H48B_1 0.9500 .
O1T C2T 1.439(10) .
O1T C5T 1.440(10) .
C2T C3T 1.531(10) .
C2T H2TA 0.9900 .
C2T H2TB 0.9900 .
C3T C4T 1.527(9) .
C3T H3TA 0.9900 .
C3T H3TB 0.9900 .
C4T C5T 1.530(10) .
C4T H4TA 0.9900 .
C4T H4TB 0.9900 .
C5T H5TA 0.9900 .
C5T H5TB 0.9900 .
O1S C2S 1.426(9) .
O1S C5S 1.434(10) .
C2S C3S 1.518(9) .
C2S H2SA 0.9900 .
C2S H2SB 0.9900 .
C3S C4S 1.529(9) .
C3S H3SA 0.9900 .
C3S H3SB 0.9900 .
C4S C5S 1.533(10) .
C4S H4SA 0.9900 .
C4S H4SB 0.9900 .
C5S H5SA 0.9900 .
C5S H5SB 0.9900 .
