#------------------------------------------------------------------------------
#$Date: 2020-10-06 11:50:10 +0200 (mar 06 de oct de 2020) $
#$Revision: 257684 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/98/7059816.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_7059816
loop_
_publ_author_name
'Gopalakrishnan, Mohan'
'Krittametaporn, Nuttaporn'
'Yoshinari, Nobuto'
'Konno, Takumi'
'Sangtrirutnugul, Preeyanuch'
_publ_section_title
;
 Anion-templated assembly of multinuclear copper(ii)--triazole complexes
;
_journal_issue                   32
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13764
_journal_page_last               13770
_journal_paper_doi               10.1039/D0NJ02832K
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C64 H55 Cl Cu3 N12 O8, 2(Cl O4)'
_chemical_formula_sum            'C64 H55 Cl3 Cu3 N12 O16'
_chemical_formula_weight         1545.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     difmap
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-07-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.869(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.0815(5)
_cell_length_b                   14.5577(4)
_cell_length_c                   25.6580(7)
_cell_measurement_reflns_used    116071
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      15.59
_cell_measurement_theta_min      0.69
_cell_volume                     6372.3(3)
_computing_cell_refinement       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_collection       'RAPID-AUTO (Rigaku Corporation)'
_computing_data_reduction        'RAPID-AUTO (Rigaku Corporation)'
_computing_molecular_graphics    'Yadokari-XG (Kabuto et al, 2009)'
_computing_publication_material  'Yadokari-XG (Kabuto et al, 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_method       /w
_diffrn_radiation_monochromator  Si(311)
_diffrn_radiation_source         'SPring-8 BL02B1 bending magnet'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.4128
_diffrn_reflns_av_R_equivalents  0.0903
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            151763
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        14.340
_diffrn_reflns_theta_max         15.548
_diffrn_reflns_theta_min         0.693
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_description       plate
_exptl_crystal_F_000             3156
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.830
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     901
_refine_ls_number_reflns         14604
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0557P)²+6.1811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1147
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11514
_reflns_number_total             14604
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0nj02832k2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7059816--7059817.cif.

 Adding full bibliography for 7059816--7059817.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7059816
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.959
_shelx_estimated_absorpt_t_max   0.997
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.02768(2) 0.10946(2) 0.24965(2) 0.01886(8) Uani 1 1 d . . . . .
Cu2 Cu 0.18739(2) 0.01071(2) 0.22159(2) 0.02057(8) Uani 1 1 d . . . . .
Cu3 Cu 0.12171(2) 0.17300(2) 0.13470(2) 0.01813(8) Uani 1 1 d . . . . .
O1 O 0.03699(11) 0.11928(13) 0.17400(7) 0.0177(4) Uani 1 1 d . . . . .
N1 N 0.03460(14) 0.24525(16) 0.10335(9) 0.0206(5) Uani 1 1 d . . . . .
C1 C 0.04134(19) 0.3263(2) 0.07890(11) 0.0267(6) Uani 1 1 d . . . . .
H1 H 0.092023 0.351213 0.074576 0.032 Uiso 1 1 calc R U . . .
C2 C -0.0239(2) 0.3744(2) 0.05989(11) 0.0296(7) Uani 1 1 d . . . . .
H2 H -0.018392 0.432119 0.043210 0.035 Uiso 1 1 calc R U . . .
C3 C -0.0974(2) 0.3367(2) 0.06564(12) 0.0311(7) Uani 1 1 d . . . . .
H3 H -0.142986 0.367226 0.051741 0.037 Uiso 1 1 calc R U . . .
C4 C -0.10399(18) 0.2539(2) 0.09191(12) 0.0275(6) Uani 1 1 d . . . . .
H4 H -0.154092 0.227621 0.096526 0.033 Uiso 1 1 calc R U . . .
C5 C -0.03703(16) 0.21000(19) 0.11124(10) 0.0201(5) Uani 1 1 d . . . . .
C6 C -0.03284(15) 0.11935(18) 0.14146(10) 0.0186(5) Uani 1 1 d . . . . .
C7 C -0.03508(16) 0.03820(19) 0.10239(11) 0.0207(5) Uani 1 1 d . . . . .
C8 C -0.08937(19) 0.0357(2) 0.06019(13) 0.0314(7) Uani 1 1 d . . . . .
H8 H -0.124178 0.085890 0.054078 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0931(2) -0.0391(2) 0.02711(13) 0.0362(8) Uani 1 1 d . . . . .
H9 H -0.130085 -0.039585 -0.001797 0.043 Uiso 1 1 calc R U . . .
C10 C -0.0439(2) -0.1131(2) 0.03547(13) 0.0348(7) Uani 1 1 d . . . . .
H10 H -0.047320 -0.165016 0.013025 0.042 Uiso 1 1 calc R U . . .
C11 C 0.0106(2) -0.1106(2) 0.07703(14) 0.0400(8) Uani 1 1 d . . . . .
H11 H 0.045378 -0.160785 0.082980 0.048 Uiso 1 1 calc R U . . .
C12 C 0.0149(2) -0.0351(2) 0.11030(12) 0.0311(7) Uani 1 1 d . . . . .
H12 H 0.052670 -0.034198 0.138741 0.037 Uiso 1 1 calc R U . . .
C13 C -0.10049(16) 0.10980(18) 0.17713(10) 0.0191(5) Uani 1 1 d . . . . .
C14 C -0.17986(17) 0.0981(2) 0.16944(11) 0.0238(6) Uani 1 1 d . . . . .
H14 H -0.209688 0.096518 0.137188 0.029 Uiso 1 1 calc R U . . .
N2 N -0.20616(14) 0.08928(17) 0.21791(10) 0.0234(5) Uani 1 1 d . . . . .
N3 N -0.14860(14) 0.09440(18) 0.25447(10) 0.0249(5) Uani 1 1 d . . . . .
N4 N -0.08401(14) 0.10710(16) 0.22885(9) 0.0213(5) Uani 1 1 d . . . . .
C15 C -0.28652(17) 0.0653(2) 0.23222(12) 0.0280(6) Uani 1 1 d . . . . .
H15 H -0.285123 0.004304 0.249352 0.034 Uiso 1 1 calc R U . . .
H15A H -0.320334 0.059964 0.199886 0.034 Uiso 1 1 calc R U . . .
C16 C -0.32306(16) 0.1333(2) 0.26803(12) 0.0241(6) Uani 1 1 d . . . . .
C17 C -0.3334(2) 0.1108(2) 0.31977(13) 0.0349(7) Uani 1 1 d . . . . .
H17 H -0.313596 0.054333 0.333455 0.042 Uiso 1 1 calc R U . . .
C18 C -0.3723(2) 0.1701(3) 0.35143(15) 0.0476(10) Uani 1 1 d . . . . .
H18 H -0.379561 0.154152 0.386763 0.057 Uiso 1 1 calc R U . . .
C19 C -0.4007(2) 0.2527(3) 0.33181(17) 0.0465(10) Uani 1 1 d . . . . .
H19 H -0.427898 0.293186 0.353622 0.056 Uiso 1 1 calc R U . . .
C20 C -0.3897(2) 0.2765(3) 0.28099(17) 0.0452(9) Uani 1 1 d . . . . .
H20 H -0.408265 0.333836 0.267783 0.054 Uiso 1 1 calc R U . . .
O2 O 0.14040(11) 0.10585(13) 0.26303(7) 0.0189(4) Uani 1 1 d . . . . .
N5 N 0.02618(14) 0.10821(16) 0.32663(9) 0.0198(5) Uani 1 1 d . . . . .
C21 C -0.3511(2) 0.2161(2) 0.24877(14) 0.0353(7) Uani 1 1 d . . . . .
H21 H -0.344168 0.232075 0.213404 0.042 Uiso 1 1 calc R U . . .
C22 C -0.03794(18) 0.1094(2) 0.35565(12) 0.0269(6) Uani 1 1 d . . . . .
H22 H -0.088270 0.101447 0.338795 0.032 Uiso 1 1 calc R U . . .
C23 C -0.03216(19) 0.1220(2) 0.40910(12) 0.0297(7) Uani 1 1 d . . . . .
H23 H -0.077840 0.122504 0.428755 0.036 Uiso 1 1 calc R U . . .
C24 C 0.04113(19) 0.1339(2) 0.43350(11) 0.0292(7) Uani 1 1 d . . . . .
H24 H 0.046309 0.143926 0.470095 0.035 Uiso 1 1 calc R U . . .
C25 C 0.10646(18) 0.1310(2) 0.40436(11) 0.0262(6) Uani 1 1 d . . . . .
H25 H 0.157313 0.138533 0.420521 0.031 Uiso 1 1 calc R U . . .
C26 C 0.09682(17) 0.11681(18) 0.35074(10) 0.0202(5) Uani 1 1 d . . . . .
C27 C 0.16691(16) 0.10913(19) 0.31651(10) 0.0191(5) Uani 1 1 d . . . . .
C28 C 0.22177(17) 0.19162(19) 0.32498(10) 0.0217(6) Uani 1 1 d . . . . .
C29 C 0.30265(18) 0.1828(2) 0.32764(11) 0.0251(6) Uani 1 1 d . . . . .
H29 H 0.325705 0.123606 0.325699 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3503(2) 0.2600(2) 0.33311(12) 0.0322(7) Uani 1 1 d . . . . .
H30 H 0.405694 0.253392 0.334191 0.039 Uiso 1 1 calc R U . . .
C31 C 0.3173(2) 0.3461(2) 0.33698(13) 0.0353(8) Uani 1 1 d . . . . .
H31 H 0.349935 0.398695 0.341176 0.042 Uiso 1 1 calc R U . . .
C32 C 0.2369(2) 0.3556(2) 0.33473(13) 0.0354(7) Uani 1 1 d . . . . .
H32 H 0.214278 0.414897 0.337729 0.043 Uiso 1 1 calc R U . . .
C33 C 0.18855(19) 0.2791(2) 0.32810(12) 0.0273(6) Uani 1 1 d . . . . .
H33 H 0.133211 0.286332 0.325709 0.033 Uiso 1 1 calc R U . . .
C34 C 0.20743(16) 0.01921(18) 0.32981(11) 0.0195(5) Uani 1 1 d . . . . .
N6 N 0.22188(14) -0.03945(16) 0.29018(9) 0.0225(5) Uani 1 1 d . . . . .
N7 N 0.26038(15) -0.11265(17) 0.30755(10) 0.0269(5) Uani 1 1 d . . . . .
N8 N 0.26992(15) -0.10031(17) 0.35907(10) 0.0257(5) Uani 1 1 d . . . . .
C35 C 0.23830(17) -0.0203(2) 0.37482(12) 0.0241(6) Uani 1 1 d . . . . .
H35 H 0.237645 0.003288 0.409330 0.029 Uiso 1 1 calc R U . . .
C36 C 0.31841(19) -0.1651(2) 0.39089(13) 0.0308(7) Uani 1 1 d . . . . .
H36 H 0.304905 -0.228781 0.380327 0.037 Uiso 1 1 calc R U . . .
H36A H 0.306757 -0.157828 0.428073 0.037 Uiso 1 1 calc R U . . .
C37 C 0.40493(19) -0.1491(2) 0.38461(12) 0.0300(7) Uani 1 1 d . . . . .
C38 C 0.4543(2) -0.2235(3) 0.37927(14) 0.0381(8) Uani 1 1 d . . . . .
H38 H 0.433457 -0.283975 0.378354 0.046 Uiso 1 1 calc R U . . .
C39 C 0.5339(2) -0.2098(3) 0.37526(17) 0.0517(10) Uani 1 1 d . . . . .
H39 H 0.567433 -0.261080 0.371081 0.062 Uiso 1 1 calc R U . . .
C40 C 0.5648(2) -0.1224(3) 0.37730(18) 0.0569(11) Uani 1 1 d . . . . .
H40 H 0.619590 -0.113328 0.374905 0.068 Uiso 1 1 calc R U . . .
C41 C 0.5156(2) -0.0477(3) 0.38287(19) 0.0562(11) Uani 1 1 d . . . . .
H41 H 0.536628 0.012674 0.384276 0.067 Uiso 1 1 calc R U . . .
C42 C 0.4361(2) -0.0609(3) 0.38638(16) 0.0430(9) Uani 1 1 d . . . . .
H42 H 0.402565 -0.009496 0.390031 0.052 Uiso 1 1 calc R U . . .
O3 O 0.20385(11) 0.09539(13) 0.16600(7) 0.0202(4) Uani 1 1 d . . . . .
N9 N 0.21061(14) -0.08187(17) 0.16849(9) 0.0226(5) Uani 1 1 d . . . . .
C43 C 0.19395(17) -0.1719(2) 0.16905(12) 0.0269(6) Uani 1 1 d . . . . .
H43 H 0.176356 -0.198718 0.200119 0.032 Uiso 1 1 calc R U . . .
C44 C 0.20170(19) -0.2265(2) 0.12561(13) 0.0328(7) Uani 1 1 d . . . . .
H44 H 0.190988 -0.290466 0.127107 0.039 Uiso 1 1 calc R U . . .
C45 C 0.2253(2) -0.1870(2) 0.07977(13) 0.0347(7) Uani 1 1 d . . . . .
H45 H 0.229650 -0.223289 0.049288 0.042 Uiso 1 1 calc R U . . .
C46 C 0.24258(18) -0.0937(2) 0.07888(12) 0.0288(6) Uani 1 1 d . . . . .
H46 H 0.258619 -0.065064 0.047904 0.035 Uiso 1 1 calc R U . . .
C47 C 0.23584(16) -0.0438(2) 0.12407(11) 0.0226(6) Uani 1 1 d . . . . .
C48 C 0.25856(16) 0.05712(19) 0.13229(11) 0.0209(5) Uani 1 1 d . . . . .
C49 C 0.34228(17) 0.0565(2) 0.15832(11) 0.0234(6) Uani 1 1 d . . . . .
C50 C 0.40205(19) 0.0111(2) 0.13372(14) 0.0325(7) Uani 1 1 d . . . . .
H50 H 0.391486 -0.018034 0.100994 0.039 Uiso 1 1 calc R U . . .
C51 C 0.4768(2) 0.0086(3) 0.15705(16) 0.0417(9) Uani 1 1 d . . . . .
H51 H 0.517804 -0.021462 0.140033 0.050 Uiso 1 1 calc R U . . .
C52 C 0.4919(2) 0.0493(3) 0.20478(17) 0.0493(10) Uani 1 1 d . . . . .
H52 H 0.543045 0.046066 0.221014 0.059 Uiso 1 1 calc R U . . .
C53 C 0.4334(2) 0.0950(3) 0.22925(15) 0.0434(9) Uani 1 1 d . . . . .
H53 H 0.444351 0.123343 0.262143 0.052 Uiso 1 1 calc R U . . .
C54 C 0.35789(19) 0.0995(2) 0.20573(13) 0.0313(7) Uani 1 1 d . . . . .
H54 H 0.317644 0.131921 0.222197 0.038 Uiso 1 1 calc R U . . .
C55 C 0.25670(17) 0.1162(2) 0.08408(11) 0.0219(6) Uani 1 1 d . . . . .
N10 N 0.19622(14) 0.17509(16) 0.07701(9) 0.0217(5) Uani 1 1 d . . . . .
N11 N 0.20475(15) 0.22741(18) 0.03558(10) 0.0268(5) Uani 1 1 d . . . . .
N12 N 0.27230(15) 0.2012(2) 0.01646(10) 0.0292(6) Uani 1 1 d . . . . .
C56 C 0.30665(18) 0.1325(2) 0.04484(12) 0.0297(7) Uani 1 1 d . . . . .
H56 H 0.354699 0.102310 0.038916 0.036 Uiso 1 1 calc R U . . .
C57 C 0.2992(2) 0.2464(3) -0.03142(13) 0.0378(8) Uani 1 1 d . . . . .
H57 H 0.273235 0.306862 -0.035634 0.045 Uiso 1 1 calc R U . . .
H57A H 0.283447 0.208373 -0.062178 0.045 Uiso 1 1 calc R U . . .
C58 C 0.38626(19) 0.2596(2) -0.02955(11) 0.0292(7) Uani 1 1 d . . . . .
C59 C 0.4368(2) 0.1890(2) -0.04107(13) 0.0366(8) Uani 1 1 d . . . . .
H59 H 0.415894 0.130895 -0.051280 0.044 Uiso 1 1 calc R U . . .
C60 C 0.5166(2) 0.2013(3) -0.03803(15) 0.0511(11) Uani 1 1 d . . . . .
H60 H 0.550101 0.151625 -0.045788 0.061 Uiso 1 1 calc R U . . .
C61 C 0.5478(3) 0.2832(4) -0.02418(15) 0.0567(12) Uani 1 1 d . . . . .
H61 H 0.603088 0.290407 -0.021781 0.068 Uiso 1 1 calc R U . . .
C62 C 0.5010(3) 0.3554(3) -0.01361(16) 0.0533(11) Uani 1 1 d . . . . .
H62 H 0.523816 0.413261 -0.004840 0.064 Uiso 1 1 calc R U . . .
Cl1 Cl 0.01971(5) -0.13499(5) 0.26191(3) 0.03515(18) Uani 1 1 d . . . . .
O4 O 0.05299(12) -0.06139(14) 0.23273(8) 0.0270(4) Uani 1 1 d . . . . .
O5A O 0.0568(6) -0.1534(8) 0.3058(4) 0.071(3) Uani 0.5 1 d . . P A 1
O5B O 0.0914(5) -0.1781(7) 0.2935(4) 0.064(3) Uani 0.5 1 d . . P A 2
O6 O -0.00189(19) -0.20896(17) 0.22854(12) 0.0545(8) Uani 1 1 d . . . . .
O7A O -0.0632(5) -0.0988(5) 0.2694(4) 0.061(2) Uani 0.5 1 d . . P A 1
O7B O -0.0311(6) -0.1033(6) 0.2985(3) 0.072(3) Uani 0.5 1 d . . P A 2
Cl2 Cl 0.22736(6) -0.01320(6) 0.53467(3) 0.03634(19) Uani 1 1 d . . . . .
O8 O 0.1519(3) 0.0175(2) 0.51260(16) 0.0973(16) Uani 1 1 d . . . . .
O9 O 0.2201(2) -0.1054(2) 0.5451(2) 0.1131(19) Uani 1 1 d . . . . .
O10 O 0.2493(3) 0.0382(4) 0.57777(16) 0.124(2) Uani 1 1 d . . . . .
O11 O 0.2774(4) -0.0029(6) 0.49567(17) 0.169(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32694(5) 0.56117(6) 0.44245(3) 0.03290(17) Uani 1 1 d . . . . .
O12 O 0.27249(17) 0.4856(2) 0.44185(12) 0.0504(7) Uani 1 1 d . . . . .
O13 O 0.38763(18) 0.5439(2) 0.48100(13) 0.0608(9) Uani 1 1 d . . . . .
O14 O 0.35683(18) 0.5696(2) 0.39182(11) 0.0573(8) Uani 1 1 d . . . . .
O15 O 0.28646(18) 0.64399(18) 0.45445(11) 0.0507(7) Uani 1 1 d . . . . .
C63 C 0.4196(2) 0.3455(3) -0.01550(14) 0.0432(9) Uani 1 1 d . . . . .
H63 H 0.387023 0.395891 -0.007446 0.052 Uiso 1 1 calc R U . . .
O16 O 0.16408(13) 0.29469(16) 0.17729(10) 0.0391(6) Uani 1 1 d . . . . .
H16 H 0.125152 0.332720 0.191329 0.047 Uiso 1 1 calc R U . . .
C64 C 0.2421(2) 0.3233(3) 0.18634(16) 0.0432(9) Uani 1 1 d . . . . .
H64 H 0.243326 0.380365 0.206585 0.065 Uiso 1 1 calc R U . . .
H64A H 0.271570 0.275577 0.205857 0.065 Uiso 1 1 calc R U . . .
H64B H 0.265924 0.333762 0.152884 0.065 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C -0.0001 0.0005 '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'
O O 0.0017 0.0018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0004 0.0010 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.2465 0.4699 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.0553 0.0529 '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
O2 Cu1 N4 173.81(9) . . ?
O2 Cu1 O1 92.76(8) . . ?
N4 Cu1 O1 81.81(9) . . ?
O2 Cu1 N5 83.42(9) . . ?
N4 Cu1 N5 102.19(10) . . ?
O1 Cu1 N5 174.65(9) . . ?
O3 Cu2 O2 91.65(8) . . ?
O3 Cu2 N6 148.82(9) . . ?
O2 Cu2 N6 83.61(9) . . ?
O3 Cu2 N9 83.29(9) . . ?
O2 Cu2 N9 165.53(9) . . ?
N6 Cu2 N9 107.62(10) . . ?
O3 Cu3 N1 176.66(9) . . ?
O3 Cu3 O1 95.25(8) . . ?
N1 Cu3 O1 82.01(9) . . ?
O3 Cu3 N10 80.88(9) . . ?
N1 Cu3 N10 100.73(10) . . ?
O1 Cu3 N10 153.79(9) . . ?
O3 Cu3 O16 92.89(9) . . ?
N1 Cu3 O16 89.76(10) . . ?
O1 Cu3 O16 107.44(9) . . ?
N10 Cu3 O16 98.66(9) . . ?
C6 O1 Cu1 118.31(15) . . ?
C6 O1 Cu3 108.42(15) . . ?
Cu1 O1 Cu3 129.40(10) . . ?
C1 N1 C5 120.2(3) . . ?
C1 N1 Cu3 125.5(2) . . ?
C5 N1 Cu3 114.13(18) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 118.7(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.4(3) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
N1 C5 C4 120.7(3) . . ?
N1 C5 C6 112.6(2) . . ?
C4 C5 C6 126.7(3) . . ?
O1 C6 C13 106.7(2) . . ?
O1 C6 C5 108.4(2) . . ?
C13 C6 C5 111.5(2) . . ?
O1 C6 C7 111.9(2) . . ?
C13 C6 C7 109.0(2) . . ?
C5 C6 C7 109.3(2) . . ?
C12 C7 C8 118.6(3) . . ?
C12 C7 C6 120.1(2) . . ?
C8 C7 C6 121.2(3) . . ?
C9 C8 C7 120.5(3) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 118.8(3) . . ?
C9 C10 H10 120.6 . . ?
C11 C10 H10 120.6 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 120.6(3) . . ?
C7 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N4 C13 C14 107.2(2) . . ?
N4 C13 C6 118.1(2) . . ?
C14 C13 C6 134.6(3) . . ?
N2 C14 C13 104.6(2) . . ?
N2 C14 H14 127.7 . . ?
C13 C14 H14 127.7 . . ?
N3 N2 C14 112.2(2) . . ?
N3 N2 C15 120.1(2) . . ?
C14 N2 C15 127.3(2) . . ?
N4 N3 N2 105.3(2) . . ?
N3 N4 C13 110.8(2) . . ?
N3 N4 Cu1 133.81(19) . . ?
C13 N4 Cu1 114.99(18) . . ?
N2 C15 C16 114.4(2) . . ?
N2 C15 H15 108.7 . . ?
C16 C15 H15 108.7 . . ?
N2 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
H15 C15 H15A 107.6 . . ?
C21 C16 C17 119.3(3) . . ?
C21 C16 C15 120.2(3) . . ?
C17 C16 C15 120.3(3) . . ?
C18 C17 C16 120.3(3) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 119.8(3) . . ?
C19 C20 H20 120.1 . . ?
C21 C20 H20 120.1 . . ?
C27 O2 Cu1 115.76(16) . . ?
C27 O2 Cu2 115.51(16) . . ?
Cu1 O2 Cu2 110.85(9) . . ?
C26 N5 C22 118.7(2) . . ?
C26 N5 Cu1 113.95(18) . . ?
C22 N5 Cu1 126.9(2) . . ?
C16 C21 C20 120.3(3) . . ?
C16 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
N5 C22 C23 121.8(3) . . ?
N5 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 118.9(3) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 119.4(3) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 118.9(3) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N5 C26 C25 122.1(3) . . ?
N5 C26 C27 116.4(2) . . ?
C25 C26 C27 121.5(3) . . ?
O2 C27 C34 108.0(2) . . ?
O2 C27 C26 109.7(2) . . ?
C34 C27 C26 107.3(2) . . ?
O2 C27 C28 109.0(2) . . ?
C34 C27 C28 112.1(2) . . ?
C26 C27 C28 110.7(2) . . ?
C29 C28 C33 119.2(3) . . ?
C29 C28 C27 122.4(3) . . ?
C33 C28 C27 118.4(3) . . ?
C28 C29 C30 120.5(3) . . ?
C28 C29 H29 119.7 . . ?
C30 C29 H29 119.7 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C30 119.9(3) . . ?
C32 C31 H31 120.1 . . ?
C30 C31 H31 120.1 . . ?
C31 C32 C33 120.5(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C32 C33 C28 119.7(3) . . ?
C32 C33 H33 120.1 . . ?
C28 C33 H33 120.1 . . ?
N6 C34 C35 106.9(2) . . ?
N6 C34 C27 118.2(2) . . ?
C35 C34 C27 134.8(3) . . ?
N7 N6 C34 111.2(2) . . ?
N7 N6 Cu2 136.4(2) . . ?
C34 N6 Cu2 112.22(18) . . ?
N6 N7 N8 105.1(2) . . ?
N7 N8 C35 112.3(2) . . ?
N7 N8 C36 119.9(3) . . ?
C35 N8 C36 127.3(3) . . ?
N8 C35 C34 104.6(3) . . ?
N8 C35 H35 127.7 . . ?
C34 C35 H35 127.7 . . ?
N8 C36 C37 111.5(3) . . ?
N8 C36 H36 109.3 . . ?
C37 C36 H36 109.3 . . ?
N8 C36 H36A 109.3 . . ?
C37 C36 H36A 109.3 . . ?
H36 C36 H36A 108.0 . . ?
C38 C37 C42 119.5(3) . . ?
C38 C37 C36 119.6(3) . . ?
C42 C37 C36 120.9(3) . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C40 C39 C38 120.4(4) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C39 C40 C41 119.6(4) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C41 C42 C37 120.2(4) . . ?
C41 C42 H42 119.9 . . ?
C37 C42 H42 119.9 . . ?
C48 O3 Cu2 109.07(16) . . ?
C48 O3 Cu3 117.42(16) . . ?
Cu2 O3 Cu3 123.48(10) . . ?
C43 N9 C47 119.0(3) . . ?
C43 N9 Cu2 127.6(2) . . ?
C47 N9 Cu2 112.64(19) . . ?
N9 C43 C44 121.7(3) . . ?
N9 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C43 C44 C45 119.3(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 119.3(3) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 118.3(3) . . ?
C47 C46 H46 120.8 . . ?
C45 C46 H46 120.8 . . ?
N9 C47 C46 122.4(3) . . ?
N9 C47 C48 111.4(2) . . ?
C46 C47 C48 126.2(3) . . ?
O3 C48 C55 106.8(2) . . ?
O3 C48 C47 106.9(2) . . ?
C55 C48 C47 116.1(2) . . ?
O3 C48 C49 111.2(2) . . ?
C55 C48 C49 109.8(2) . . ?
C47 C48 C49 106.0(2) . . ?
C54 C49 C50 120.0(3) . . ?
C54 C49 C48 120.7(3) . . ?
C50 C49 C48 119.3(3) . . ?
C51 C50 C49 119.9(3) . . ?
C51 C50 H50 120.1 . . ?
C49 C50 H50 120.1 . . ?
C52 C51 C50 120.1(3) . . ?
C52 C51 H51 119.9 . . ?
C50 C51 H51 119.9 . . ?
C51 C52 C53 120.4(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 H52 119.8 . . ?
C52 C53 C54 120.1(3) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C49 C54 C53 119.4(3) . . ?
C49 C54 H54 120.3 . . ?
C53 C54 H54 120.3 . . ?
N10 C55 C56 107.0(3) . . ?
N10 C55 C48 117.3(2) . . ?
C56 C55 C48 135.5(3) . . ?
N11 N10 C55 111.1(2) . . ?
N11 N10 Cu3 134.7(2) . . ?
C55 N10 Cu3 113.75(18) . . ?
N10 N11 N12 105.3(2) . . ?
N11 N12 C56 112.0(2) . . ?
N11 N12 C57 119.1(3) . . ?
C56 N12 C57 128.9(3) . . ?
N12 C56 C55 104.7(3) . . ?
N12 C56 H56 127.6 . . ?
C55 C56 H56 127.6 . . ?
N12 C57 C58 112.2(3) . . ?
N12 C57 H57 109.2 . . ?
C58 C57 H57 109.2 . . ?
N12 C57 H57A 109.2 . . ?
C58 C57 H57A 109.2 . . ?
H57 C57 H57A 107.9 . . ?
C59 C58 C63 117.6(3) . . ?
C59 C58 C57 121.8(3) . . ?
C63 C58 C57 120.6(3) . . ?
C60 C59 C58 121.3(4) . . ?
C60 C59 H59 119.4 . . ?
C58 C59 H59 119.4 . . ?
C61 C60 C59 120.6(4) . . ?
C61 C60 H60 119.7 . . ?
C59 C60 H60 119.7 . . ?
C60 C61 C62 120.7(4) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 120.5(4) . . ?
C61 C62 H62 119.7 . . ?
C63 C62 H62 119.7 . . ?
O5A Cl1 O6 118.2(6) . . ?
O7B Cl1 O6 120.6(4) . . ?
O5A Cl1 O4 114.7(5) . . ?
O7B Cl1 O4 112.4(4) . . ?
O6 Cl1 O4 110.47(16) . . ?
O5A Cl1 O7A 112.2(6) . . ?
O6 Cl1 O7A 97.1(4) . . ?
O4 Cl1 O7A 101.6(3) . . ?
O7B Cl1 O5B 106.3(6) . . ?
O6 Cl1 O5B 100.5(4) . . ?
O4 Cl1 O5B 104.4(3) . . ?
O11 Cl2 O10 112.1(4) . . ?
O11 Cl2 O9 108.5(4) . . ?
O10 Cl2 O9 113.6(3) . . ?
O11 Cl2 O8 105.0(4) . . ?
O10 Cl2 O8 110.4(3) . . ?
O9 Cl2 O8 106.8(2) . . ?
O13 Cl3 O14 111.6(2) . . ?
O13 Cl3 O15 110.09(19) . . ?
O14 Cl3 O15 108.85(18) . . ?
O13 Cl3 O12 108.72(18) . . ?
O14 Cl3 O12 108.44(18) . . ?
O15 Cl3 O12 109.10(18) . . ?
C62 C63 C58 119.2(4) . . ?
C62 C63 H63 120.4 . . ?
C58 C63 H63 120.4 . . ?
C64 O16 Cu3 127.6(2) . . ?
C64 O16 H16 116.2 . . ?
Cu3 O16 H16 116.2 . . ?
O16 C64 H64 109.5 . . ?
O16 C64 H64A 109.5 . . ?
H64 C64 H64A 109.5 . . ?
O16 C64 H64B 109.5 . . ?
H64 C64 H64B 109.5 . . ?
H64A C64 H64B 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
Cu1 O2 1.9395(19) . ?
Cu1 N4 1.955(2) . ?
Cu1 O1 1.9607(18) . ?
Cu1 N5 1.977(2) . ?
Cu2 O3 1.9167(19) . ?
Cu2 O2 1.9437(19) . ?
Cu2 N6 1.968(2) . ?
Cu2 N9 1.971(2) . ?
Cu3 O3 1.9435(19) . ?
Cu3 N1 1.962(2) . ?
Cu3 O1 1.9668(19) . ?
Cu3 N10 2.000(2) . ?
Cu3 O16 2.186(2) . ?
O1 C6 1.421(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.351(4) . ?
C1 C2 1.384(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.385(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.530(4) . ?
C6 C13 1.516(4) . ?
C6 C7 1.549(4) . ?
C7 C12 1.375(4) . ?
C7 C8 1.390(4) . ?
C8 C9 1.381(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 N4 1.343(3) . ?
C13 C14 1.371(4) . ?
C14 N2 1.350(4) . ?
C14 H14 0.9500 . ?
N2 N3 1.327(3) . ?
N2 C15 1.480(4) . ?
N3 N4 1.325(3) . ?
C15 C16 1.507(4) . ?
C15 H15 0.9900 . ?
C15 H15A 0.9900 . ?
C16 C21 1.380(4) . ?
C16 C17 1.387(4) . ?
C17 C18 1.378(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.371(6) . ?
C19 H19 0.9500 . ?
C20 C21 1.394(5) . ?
C20 H20 0.9500 . ?
O2 C27 1.424(3) . ?
N5 C26 1.334(4) . ?
N5 C22 1.355(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.382(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.382(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.393(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.524(4) . ?
C27 C34 1.512(4) . ?
C27 C28 1.532(4) . ?
C28 C29 1.386(4) . ?
C28 C33 1.399(4) . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.379(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.391(4) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 N6 1.360(4) . ?
C34 C35 1.371(4) . ?
N6 N7 1.318(3) . ?
N7 N8 1.336(4) . ?
N8 C35 1.355(4) . ?
N8 C36 1.474(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.513(4) . ?
C36 H36 0.9900 . ?
C36 H36A 0.9900 . ?
C37 C38 1.383(5) . ?
C37 C42 1.390(5) . ?
C38 C39 1.383(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.379(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(6) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(5) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
O3 C48 1.419(3) . ?
N9 C43 1.341(4) . ?
N9 C47 1.357(4) . ?
C43 C44 1.381(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.388(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.390(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 C48 1.532(4) . ?
C48 C55 1.506(4) . ?
C48 C49 1.548(4) . ?
C49 C54 1.382(4) . ?
C49 C50 1.394(4) . ?
C50 C51 1.384(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.374(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.377(6) . ?
C52 H52 0.9500 . ?
C53 C54 1.398(5) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 N10 1.348(4) . ?
C55 C56 1.373(4) . ?
N10 N11 1.322(3) . ?
N11 N12 1.332(3) . ?
N12 C56 1.353(4) . ?
N12 C57 1.487(4) . ?
C56 H56 0.9500 . ?
C57 C58 1.497(5) . ?
C57 H57 0.9900 . ?
C57 H57A 0.9900 . ?
C58 C59 1.384(5) . ?
C58 C63 1.413(5) . ?
C59 C60 1.373(5) . ?
C59 H59 0.9500 . ?
C60 C61 1.345(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.356(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.396(6) . ?
C62 H62 0.9500 . ?
Cl1 O5A 1.293(9) . ?
Cl1 O7B 1.390(8) . ?
Cl1 O6 1.413(3) . ?
Cl1 O4 1.440(2) . ?
Cl1 O7A 1.532(8) . ?
Cl1 O5B 1.566(9) . ?
Cl2 O11 1.357(5) . ?
Cl2 O10 1.372(4) . ?
Cl2 O9 1.375(3) . ?
Cl2 O8 1.452(4) . ?
Cl3 O13 1.419(3) . ?
Cl3 O14 1.425(3) . ?
Cl3 O15 1.431(3) . ?
Cl3 O12 1.440(3) . ?
C63 H63 0.9500 . ?
O16 C64 1.405(4) . ?
O16 H16 0.9500 . ?
C64 H64 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 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
_geom_hbond_publ_flag
C15 H15A O14 0.99 2.41 3.346(4) 157.8 2_545 yes
C22 H22 N3 0.95 2.35 3.142(4) 140.3 . yes
C23 H23 O9 0.95 2.57 3.482(6) 162.2 3_556 yes
C35 H35 O11 0.95 2.29 3.149(5) 150.7 . yes
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
C5 N1 C1 C2 -1.9(4) . . . . ?
Cu3 N1 C1 C2 -177.2(2) . . . . ?
N1 C1 C2 C3 -1.1(4) . . . . ?
C1 C2 C3 C4 2.4(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C1 N1 C5 C4 3.6(4) . . . . ?
Cu3 N1 C5 C4 179.4(2) . . . . ?
C1 N1 C5 C6 -177.8(2) . . . . ?
Cu3 N1 C5 C6 -2.0(3) . . . . ?
C3 C4 C5 N1 -2.2(4) . . . . ?
C3 C4 C5 C6 179.4(3) . . . . ?
Cu1 O1 C6 C13 -0.8(3) . . . . ?
Cu3 O1 C6 C13 -160.71(16) . . . . ?
Cu1 O1 C6 C5 119.47(18) . . . . ?
Cu3 O1 C6 C5 -40.5(2) . . . . ?
Cu1 O1 C6 C7 -119.96(19) . . . . ?
Cu3 O1 C6 C7 80.1(2) . . . . ?
N1 C5 C6 O1 28.3(3) . . . . ?
C4 C5 C6 O1 -153.2(3) . . . . ?
N1 C5 C6 C13 145.5(2) . . . . ?
C4 C5 C6 C13 -36.0(4) . . . . ?
N1 C5 C6 C7 -93.9(3) . . . . ?
C4 C5 C6 C7 84.6(3) . . . . ?
O1 C6 C7 C12 16.4(4) . . . . ?
C13 C6 C7 C12 -101.5(3) . . . . ?
C5 C6 C7 C12 136.4(3) . . . . ?
O1 C6 C7 C8 -166.5(3) . . . . ?
C13 C6 C7 C8 75.7(3) . . . . ?
C5 C6 C7 C8 -46.5(4) . . . . ?
C12 C7 C8 C9 0.3(5) . . . . ?
C6 C7 C8 C9 -176.9(3) . . . . ?
C7 C8 C9 C10 0.7(6) . . . . ?
C8 C9 C10 C11 -1.3(6) . . . . ?
C9 C10 C11 C12 0.9(6) . . . . ?
C8 C7 C12 C11 -0.6(5) . . . . ?
C6 C7 C12 C11 176.6(3) . . . . ?
C10 C11 C12 C7 0.1(6) . . . . ?
O1 C6 C13 N4 2.5(3) . . . . ?
C5 C6 C13 N4 -115.6(3) . . . . ?
C7 C6 C13 N4 123.5(3) . . . . ?
O1 C6 C13 C14 -173.5(3) . . . . ?
C5 C6 C13 C14 68.3(4) . . . . ?
C7 C6 C13 C14 -52.5(4) . . . . ?
N4 C13 C14 N2 0.2(3) . . . . ?
C6 C13 C14 N2 176.5(3) . . . . ?
C13 C14 N2 N3 -0.3(3) . . . . ?
C13 C14 N2 C15 -172.9(3) . . . . ?
C14 N2 N3 N4 0.2(3) . . . . ?
C15 N2 N3 N4 173.5(2) . . . . ?
N2 N3 N4 C13 -0.1(3) . . . . ?
N2 N3 N4 Cu1 -172.5(2) . . . . ?
C14 C13 N4 N3 -0.1(3) . . . . ?
C6 C13 N4 N3 -177.1(2) . . . . ?
C14 C13 N4 Cu1 173.89(19) . . . . ?
C6 C13 N4 Cu1 -3.2(3) . . . . ?
N3 N2 C15 C16 62.8(4) . . . . ?
C14 N2 C15 C16 -125.0(3) . . . . ?
N2 C15 C16 C21 75.8(4) . . . . ?
N2 C15 C16 C17 -108.4(3) . . . . ?
C21 C16 C17 C18 0.9(5) . . . . ?
C15 C16 C17 C18 -174.9(3) . . . . ?
C16 C17 C18 C19 -0.5(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C21 1.3(6) . . . . ?
C17 C16 C21 C20 -0.2(5) . . . . ?
C15 C16 C21 C20 175.7(3) . . . . ?
C19 C20 C21 C16 -0.9(5) . . . . ?
C26 N5 C22 C23 1.9(4) . . . . ?
Cu1 N5 C22 C23 -170.3(2) . . . . ?
N5 C22 C23 C24 0.2(5) . . . . ?
C22 C23 C24 C25 -1.3(5) . . . . ?
C23 C24 C25 C26 0.5(5) . . . . ?
C22 N5 C26 C25 -2.9(4) . . . . ?
Cu1 N5 C26 C25 170.3(2) . . . . ?
C22 N5 C26 C27 176.4(2) . . . . ?
Cu1 N5 C26 C27 -10.4(3) . . . . ?
C24 C25 C26 N5 1.7(4) . . . . ?
C24 C25 C26 C27 -177.6(3) . . . . ?
Cu1 O2 C27 C34 115.49(19) . . . . ?
Cu2 O2 C27 C34 -16.5(3) . . . . ?
Cu1 O2 C27 C26 -1.1(3) . . . . ?
Cu2 O2 C27 C26 -133.07(18) . . . . ?
Cu1 O2 C27 C28 -122.46(19) . . . . ?
Cu2 O2 C27 C28 105.6(2) . . . . ?
N5 C26 C27 O2 7.6(3) . . . . ?
C25 C26 C27 O2 -173.1(2) . . . . ?
N5 C26 C27 C34 -109.4(3) . . . . ?
C25 C26 C27 C34 69.9(3) . . . . ?
N5 C26 C27 C28 127.9(3) . . . . ?
C25 C26 C27 C28 -52.8(3) . . . . ?
O2 C27 C28 C29 -100.0(3) . . . . ?
C34 C27 C28 C29 19.5(4) . . . . ?
C26 C27 C28 C29 139.3(3) . . . . ?
O2 C27 C28 C33 77.5(3) . . . . ?
C34 C27 C28 C33 -163.0(3) . . . . ?
C26 C27 C28 C33 -43.2(3) . . . . ?
C33 C28 C29 C30 -0.3(4) . . . . ?
C27 C28 C29 C30 177.2(3) . . . . ?
C28 C29 C30 C31 1.3(5) . . . . ?
C29 C30 C31 C32 -0.8(5) . . . . ?
C30 C31 C32 C33 -0.6(5) . . . . ?
C31 C32 C33 C28 1.6(5) . . . . ?
C29 C28 C33 C32 -1.1(4) . . . . ?
C27 C28 C33 C32 -178.7(3) . . . . ?
O2 C27 C34 N6 9.5(3) . . . . ?
C26 C27 C34 N6 127.6(3) . . . . ?
C28 C27 C34 N6 -110.6(3) . . . . ?
O2 C27 C34 C35 -173.5(3) . . . . ?
C26 C27 C34 C35 -55.4(4) . . . . ?
C28 C27 C34 C35 66.4(4) . . . . ?
C35 C34 N6 N7 -0.5(3) . . . . ?
C27 C34 N6 N7 177.2(2) . . . . ?
C35 C34 N6 Cu2 -176.18(19) . . . . ?
C27 C34 N6 Cu2 1.6(3) . . . . ?
C34 N6 N7 N8 0.4(3) . . . . ?
Cu2 N6 N7 N8 174.6(2) . . . . ?
N6 N7 N8 C35 -0.2(3) . . . . ?
N6 N7 N8 C36 -173.6(3) . . . . ?
N7 N8 C35 C34 -0.1(3) . . . . ?
C36 N8 C35 C34 172.7(3) . . . . ?
N6 C34 C35 N8 0.4(3) . . . . ?
C27 C34 C35 N8 -176.8(3) . . . . ?
N7 N8 C36 C37 75.9(4) . . . . ?
C35 N8 C36 C37 -96.4(4) . . . . ?
N8 C36 C37 C38 -137.1(3) . . . . ?
N8 C36 C37 C42 45.7(4) . . . . ?
C42 C37 C38 C39 -0.6(5) . . . . ?
C36 C37 C38 C39 -177.8(3) . . . . ?
C37 C38 C39 C40 0.9(6) . . . . ?
C38 C39 C40 C41 -0.7(7) . . . . ?
C39 C40 C41 C42 0.0(7) . . . . ?
C40 C41 C42 C37 0.3(7) . . . . ?
C38 C37 C42 C41 0.0(6) . . . . ?
C36 C37 C42 C41 177.2(4) . . . . ?
C47 N9 C43 C44 -0.1(4) . . . . ?
Cu2 N9 C43 C44 169.1(2) . . . . ?
N9 C43 C44 C45 -1.8(5) . . . . ?
C43 C44 C45 C46 1.6(5) . . . . ?
C44 C45 C46 C47 0.3(5) . . . . ?
C43 N9 C47 C46 2.2(4) . . . . ?
Cu2 N9 C47 C46 -168.6(2) . . . . ?
C43 N9 C47 C48 -175.1(2) . . . . ?
Cu2 N9 C47 C48 14.1(3) . . . . ?
C45 C46 C47 N9 -2.2(5) . . . . ?
C45 C46 C47 C48 174.6(3) . . . . ?
Cu2 O3 C48 C55 168.47(17) . . . . ?
Cu3 O3 C48 C55 21.7(3) . . . . ?
Cu2 O3 C48 C47 43.6(2) . . . . ?
Cu3 O3 C48 C47 -103.2(2) . . . . ?
Cu2 O3 C48 C49 -71.7(2) . . . . ?
Cu3 O3 C48 C49 141.47(18) . . . . ?
N9 C47 C48 O3 -37.7(3) . . . . ?
C46 C47 C48 O3 145.1(3) . . . . ?
N9 C47 C48 C55 -156.8(2) . . . . ?
C46 C47 C48 C55 26.1(4) . . . . ?
N9 C47 C48 C49 81.0(3) . . . . ?
C46 C47 C48 C49 -96.1(3) . . . . ?
O3 C48 C49 C54 -7.2(4) . . . . ?
C55 C48 C49 C54 110.8(3) . . . . ?
C47 C48 C49 C54 -123.1(3) . . . . ?
O3 C48 C49 C50 172.1(3) . . . . ?
C55 C48 C49 C50 -70.0(3) . . . . ?
C47 C48 C49 C50 56.2(3) . . . . ?
C54 C49 C50 C51 0.5(5) . . . . ?
C48 C49 C50 C51 -178.8(3) . . . . ?
C49 C50 C51 C52 1.1(6) . . . . ?
C50 C51 C52 C53 -1.6(6) . . . . ?
C51 C52 C53 C54 0.4(6) . . . . ?
C50 C49 C54 C53 -1.7(5) . . . . ?
C48 C49 C54 C53 177.6(3) . . . . ?
C52 C53 C54 C49 1.2(6) . . . . ?
O3 C48 C55 N10 -14.3(3) . . . . ?
C47 C48 C55 N10 104.7(3) . . . . ?
C49 C48 C55 N10 -135.1(3) . . . . ?
O3 C48 C55 C56 158.8(3) . . . . ?
C47 C48 C55 C56 -82.1(4) . . . . ?
C49 C48 C55 C56 38.1(5) . . . . ?
C56 C55 N10 N11 0.2(3) . . . . ?
C48 C55 N10 N11 175.2(2) . . . . ?
C56 C55 N10 Cu3 -173.5(2) . . . . ?
C48 C55 N10 Cu3 1.5(3) . . . . ?
C55 N10 N11 N12 -0.4(3) . . . . ?
Cu3 N10 N11 N12 171.5(2) . . . . ?
N10 N11 N12 C56 0.4(3) . . . . ?
N10 N11 N12 C57 179.2(3) . . . . ?
N11 N12 C56 C55 -0.3(4) . . . . ?
C57 N12 C56 C55 -179.0(3) . . . . ?
N10 C55 C56 N12 0.0(3) . . . . ?
C48 C55 C56 N12 -173.6(3) . . . . ?
N11 N12 C57 C58 142.8(3) . . . . ?
C56 N12 C57 C58 -38.7(5) . . . . ?
N12 C57 C58 C59 80.6(4) . . . . ?
N12 C57 C58 C63 -99.1(4) . . . . ?
C63 C58 C59 C60 1.2(5) . . . . ?
C57 C58 C59 C60 -178.4(3) . . . . ?
C58 C59 C60 C61 -0.7(5) . . . . ?
C59 C60 C61 C62 -0.9(6) . . . . ?
C60 C61 C62 C63 1.8(6) . . . . ?
C61 C62 C63 C58 -1.2(6) . . . . ?
C59 C58 C63 C62 -0.3(5) . . . . ?
C57 C58 C63 C62 179.4(3) . . . . ?
