#------------------------------------------------------------------------------
#$Date: 2018-09-09 22:57:28 +0300 (Sun, 09 Sep 2018) $
#$Revision: 210675 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/36/7113686.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_7113686
loop_
_publ_author_name
'Fujii, Tatsuya'
'Naito, Asako'
'Yamaguchi, Syuhei'
'Wada, Akira'
'Funahashi, Yasuhiro'
'Jitsukawa, Koichiro'
'Nagatomo, Shigenori'
'Kitagawa, Teizo'
'Masuda, Hideki'
_publ_section_title
;
 Construction of a square-planar hydroperoxo-copper(II) complex inducing a
 higher catalytic reactivity
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   21
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              2700
_journal_page_last               2701
_journal_paper_doi               10.1039/b308073k
_journal_year                    2003
_chemical_formula_sum            'C22 H24 Cl2 Cu N6 O8'
_chemical_formula_weight         634.92
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2003-07-05
_audit_creation_method           'by CrystalStructure v3.51'
_cell_angle_alpha                90
_cell_angle_beta                 92.080(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   14.533(3)
_cell_length_b                   10.839(3)
_cell_length_c                   34.456(8)
_cell_measurement_reflns_used    9797
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     5424(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.51'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9127
_diffrn_measured_fraction_theta_max 0.9127
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.039
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            11947
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.059
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2600.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     745
_refine_ls_number_reflns         6675
_refine_ls_R_factor_gt           0.0520
_refine_ls_shift/su_max          0.0200
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0010Fo² + 0.9000σ²(Fo) + 0.0000]/(4Fo²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1350
_reflns_number_gt                6587
_reflns_number_total             11948
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_duplicate_entry             7104868
_cod_data_source_file            b308073k.txt
_cod_data_source_block           CuTpaMeCN
_cod_original_cell_volume        5424.1(22)
_cod_original_formula_sum        'C44 H48 Cl4 Cu2 N12 O16 '
_cod_database_code               7113686
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_symmetry_multiplicity
_atom_site_calc_flag
Cu(1) Cu -0.13150(5) 0.34786(7) 0.91644(2) 0.0265(2) Uani 1.00 1 d
Cu(2) Cu 0.37298(5) 0.18973(6) 0.83773(2) 0.0272(2) Uani 1.00 1 d
Cl(1) Cl -0.13983(10) 0.8090(2) 0.95692(4) 0.0363(4) Uani 1.00 1 d
Cl(2) Cl 0.14606(10) 0.7476(2) 0.79866(4) 0.0363(4) Uani 1.00 1 d
Cl(3) Cl 0.37699(12) 0.7689(2) 0.95590(6) 0.0477(5) Uani 1.00 1 d
Cl(4) Cl 0.34795(11) 0.2987(2) 0.69914(4) 0.0387(4) Uani 1.00 1 d
O(1) O -0.1741(4) 0.6852(4) 0.9560(2) 0.061(2) Uani 1.00 1 d
O(2) O -0.0863(3) 0.8277(4) 0.99256(13) 0.051(2) Uani 1.00 1 d
O(3) O -0.0819(3) 0.8298(4) 0.92460(13) 0.048(1) Uani 1.00 1 d
O(4) O -0.2140(3) 0.8955(5) 0.9557(2) 0.061(2) Uani 1.00 1 d
O(5) O 0.0615(3) 0.6829(5) 0.8024(2) 0.059(2) Uani 1.00 1 d
O(6) O 0.1792(4) 0.7909(6) 0.8355(2) 0.074(2) Uani 1.00 1 d
O(7) O 0.2140(3) 0.6652(4) 0.78379(13) 0.047(1) Uani 1.00 1 d
O(8) O 0.1323(3) 0.8486(4) 0.7720(2) 0.055(2) Uani 1.00 1 d
O(9) O 0.3827(3) 0.6377(4) 0.9564(2) 0.067(2) Uani 1.00 1 d
O(10) O 0.3368(4) 0.8140(5) 0.9896(2) 0.067(2) Uani 1.00 1 d
O(11) O 0.3105(5) 0.8017(6) 0.9241(2) 0.088(2) Uani 1.00 1 d
O(12) O 0.4599(4) 0.8249(5) 0.9480(3) 0.126(3) Uani 1.00 1 d
O(13) O 0.2611(3) 0.2452(5) 0.6857(2) 0.059(2) Uani 1.00 1 d
O(14) O 0.3300(4) 0.3884(5) 0.7281(1) 0.061(2) Uani 1.00 1 d
O(15) O 0.4078(4) 0.2053(5) 0.7142(2) 0.071(2) Uani 1.00 1 d
O(16) O 0.3906(3) 0.3583(5) 0.6671(1) 0.053(2) Uani 1.00 1 d
N(1) N -0.1294(3) 0.4467(4) 0.86722(13) 0.0251(13) Uani 1.00 1 d
N(2) N -0.2563(3) 0.4340(4) 0.92167(13) 0.0269(13) Uani 1.00 1 d
N(3) N -0.1363(3) 0.2041(4) 0.87798(13) 0.0262(13) Uani 1.00 1 d
N(4) N -0.0159(3) 0.4463(4) 0.9295(1) 0.0288(13) Uani 1.00 1 d
N(5) N -0.1309(3) 0.2467(5) 0.9636(1) 0.034(2) Uani 1.00 1 d
N(6) N 0.3656(3) 0.3751(4) 0.84314(13) 0.0247(13) Uani 1.00 1 d
N(7) N 0.2483(3) 0.2151(4) 0.80706(13) 0.0273(13) Uani 1.00 1 d
N(8) N 0.3625(3) 0.1969(4) 0.89664(13) 0.0263(13) Uani 1.00 1 d
N(9) N 0.4852(3) 0.2295(4) 0.80689(13) 0.0264(13) Uani 1.00 1 d
N(10) N 0.3816(3) 0.0081(5) 0.8347(2) 0.035(2) Uani 1.00 1 d
N(11) N 0.6069(5) 0.2352(6) 0.8846(2) 0.063(2) Uani 1.00 1 d
N(12) N 0.1111(4) 0.2436(7) 0.8859(2) 0.064(2) Uani 1.00 1 d
C(1) C -0.2268(4) 0.4719(6) 0.8549(2) 0.031(2) Uani 1.00 1 d
C(2) C -0.2807(4) 0.4979(5) 0.8896(2) 0.028(2) Uani 1.00 1 d
C(3) C -0.3562(4) 0.5764(6) 0.8889(2) 0.035(2) Uani 1.00 1 d
C(4) C -0.4091(4) 0.5846(6) 0.9211(2) 0.040(2) Uani 1.00 1 d
C(5) C -0.3873(4) 0.5144(6) 0.9530(2) 0.040(2) Uani 1.00 1 d
C(6) C -0.3082(4) 0.4396(6) 0.9523(2) 0.033(2) Uani 1.00 1 d
C(7) C -0.0843(4) 0.3688(5) 0.8380(2) 0.031(2) Uani 1.00 1 d
C(8) C -0.1158(4) 0.2372(5) 0.8413(2) 0.028(2) Uani 1.00 1 d
C(9) C -0.1224(4) 0.1591(6) 0.8105(2) 0.039(2) Uani 1.00 1 d
C(10) C -0.1514(5) 0.0392(6) 0.8170(2) 0.043(2) Uani 1.00 1 d
C(11) C -0.1713(4) 0.0023(7) 0.8538(2) 0.044(2) Uani 1.00 1 d
C(12) C -0.1634(4) 0.0896(6) 0.8839(2) 0.034(2) Uani 1.00 1 d
C(13) C -0.0787(4) 0.5612(5) 0.8759(2) 0.031(2) Uani 1.00 1 d
C(14) C -0.0004(4) 0.5348(5) 0.9041(2) 0.031(2) Uani 1.00 1 d
C(15) C 0.0817(4) 0.6020(6) 0.9049(2) 0.041(2) Uani 1.00 1 d
C(16) C 0.1465(5) 0.5750(6) 0.9339(2) 0.048(2) Uani 1.00 1 d
C(17) C 0.1305(4) 0.4848(6) 0.9608(2) 0.045(2) Uani 1.00 1 d
C(18) C 0.0483(4) 0.4203(6) 0.9572(2) 0.038(2) Uani 1.00 1 d
C(19) C -0.1272(4) 0.1874(6) 0.9905(2) 0.032(2) Uani 1.00 1 d
C(20) C -0.1214(4) 0.1091(6) 1.0248(2) 0.037(2) Uani 1.00 1 d
C(21) C 0.2671(4) 0.4100(5) 0.8401(2) 0.030(2) Uani 1.00 1 d
C(22) C 0.2168(4) 0.3310(5) 0.8104(2) 0.026(2) Uani 1.00 1 d
C(23) C 0.1394(4) 0.3702(6) 0.7890(2) 0.034(2) Uani 1.00 1 d
C(24) C 0.0929(4) 0.2884(6) 0.7651(2) 0.038(2) Uani 1.00 1 d
C(25) C 0.1251(4) 0.1699(6) 0.7626(2) 0.040(2) Uani 1.00 1 d
C(26) C 0.2023(4) 0.1361(6) 0.7836(2) 0.036(2) Uani 1.00 1 d
C(27) C 0.4050(4) 0.4043(5) 0.8821(2) 0.029(2) Uani 1.00 1 d
C(28) C 0.3762(4) 0.3114(5) 0.9110(2) 0.025(2) Uani 1.00 1 d
C(29) C 0.3672(4) 0.3378(6) 0.9496(2) 0.037(2) Uani 1.00 1 d
C(30) C 0.3447(5) 0.2442(6) 0.9751(2) 0.043(2) Uani 1.00 1 d
C(31) C 0.3305(4) 0.1262(6) 0.9606(2) 0.040(2) Uani 1.00 1 d
C(32) C 0.3395(4) 0.1072(6) 0.9208(2) 0.033(2) Uani 1.00 1 d
C(33) C 0.4174(4) 0.4316(5) 0.8118(2) 0.029(2) Uani 1.00 1 d
C(34) C 0.4967(4) 0.3499(5) 0.8004(2) 0.026(2) Uani 1.00 1 d
C(35) C 0.5728(4) 0.3968(6) 0.7824(2) 0.033(2) Uani 1.00 1 d
C(36) C 0.6399(4) 0.3147(6) 0.7709(2) 0.036(2) Uani 1.00 1 d
C(37) C 0.6278(4) 0.1907(6) 0.7771(2) 0.038(2) Uani 1.00 1 d
C(38) C 0.5503(4) 0.1511(6) 0.7956(2) 0.032(2) Uani 1.00 1 d
C(39) C 0.3908(4) -0.0953(6) 0.8364(2) 0.031(2) Uani 1.00 1 d
C(40) C 0.4025(4) -0.2275(5) 0.8385(2) 0.042(2) Uani 1.00 1 d
C(41) C 0.6034(4) 0.1470(7) 0.9021(2) 0.046(2) Uani 1.00 1 d
C(42) C 0.5971(5) 0.0324(8) 0.9246(3) 0.070(3) Uani 1.00 1 d
C(43) C 0.0985(5) 0.1405(8) 0.8828(2) 0.048(2) Uani 1.00 1 d
C(44) C 0.0818(6) 0.0071(8) 0.8775(3) 0.070(3) Uani 1.00 1 d
H(1) H -0.2290(4) 0.5416(6) 0.8382(2) 0.038(2) Uiso 1.00 1 c
H(2) H -0.2519(4) 0.4023(6) 0.8416(2) 0.037(2) Uiso 1.00 1 c
H(3) H -0.3711(4) 0.6240(6) 0.8664(2) 0.042(2) Uiso 1.00 1 c
H(4) H -0.4606(4) 0.6385(6) 0.9211(2) 0.048(2) Uiso 1.00 1 c
H(5) H -0.4244(4) 0.5162(6) 0.9751(2) 0.048(2) Uiso 1.00 1 c
H(6) H -0.2914(4) 0.3919(6) 0.9745(2) 0.039(2) Uiso 1.00 1 c
H(7) H -0.0993(4) 0.3989(5) 0.8127(2) 0.037(2) Uiso 1.00 1 c
H(8) H -0.0195(4) 0.3723(5) 0.8427(2) 0.037(2) Uiso 1.00 1 c
H(9) H -0.1072(4) 0.1859(6) 0.7853(2) 0.047(2) Uiso 1.00 1 c
H(10) H -0.1579(5) -0.0171(6) 0.7960(2) 0.052(2) Uiso 1.00 1 c
H(11) H -0.1898(4) -0.0800(7) 0.8589(2) 0.053(2) Uiso 1.00 1 c
H(12) H -0.1776(4) 0.0654(6) 0.9095(2) 0.040(2) Uiso 1.00 1 c
H(13) H -0.0554(4) 0.5935(5) 0.8525(2) 0.038(2) Uiso 1.00 1 c
H(14) H -0.1190(4) 0.6198(5) 0.8868(2) 0.038(2) Uiso 1.00 1 c
H(15) H 0.0925(4) 0.6638(6) 0.8860(2) 0.050(2) Uiso 1.00 1 c
H(16) H 0.2031(5) 0.6190(6) 0.9354(2) 0.057(2) Uiso 1.00 1 c
H(17) H 0.1741(4) 0.4671(6) 0.9812(2) 0.054(2) Uiso 1.00 1 c
H(18) H 0.0368(4) 0.3556(6) 0.9750(2) 0.045(2) Uiso 1.00 1 c
H(19) H -0.1642(4) 0.1371(6) 1.0431(2) 0.045(2) Uiso 1.00 1 c
H(20) H -0.1354(4) 0.0263(6) 1.0177(2) 0.045(2) Uiso 1.00 1 c
H(21) H -0.0609(4) 0.1129(6) 1.0361(2) 0.045(2) Uiso 1.00 1 c
H(22) H 0.2405(4) 0.3992(5) 0.8647(2) 0.036(2) Uiso 1.00 1 c
H(23) H 0.2619(4) 0.4940(5) 0.8325(2) 0.036(2) Uiso 1.00 1 c
H(24) H 0.1186(4) 0.4528(6) 0.7914(2) 0.041(2) Uiso 1.00 1 c
H(25) H 0.0396(4) 0.3135(6) 0.7503(2) 0.045(2) Uiso 1.00 1 c
H(26) H 0.0939(4) 0.1120(6) 0.7461(2) 0.047(2) Uiso 1.00 1 c
H(27) H 0.2246(4) 0.0541(6) 0.7815(2) 0.043(2) Uiso 1.00 1 c
H(28) H 0.4703(4) 0.4033(5) 0.8811(2) 0.034(2) Uiso 1.00 1 c
H(29) H 0.3853(4) 0.4840(5) 0.8898(2) 0.034(2) Uiso 1.00 1 c
H(30) H 0.3771(4) 0.4194(6) 0.9589(2) 0.044(2) Uiso 1.00 1 c
H(31) H 0.3384(5) 0.2610(6) 1.0019(2) 0.052(2) Uiso 1.00 1 c
H(32) H 0.3153(4) 0.0601(6) 0.9773(2) 0.048(2) Uiso 1.00 1 c
H(33) H 0.3289(4) 0.0270(6) 0.9105(2) 0.040(2) Uiso 1.00 1 c
H(34) H 0.3772(4) 0.4434(5) 0.7897(2) 0.035(2) Uiso 1.00 1 c
H(35) H 0.4409(4) 0.5091(5) 0.8204(2) 0.035(2) Uiso 1.00 1 c
H(36) H 0.5788(4) 0.4830(6) 0.7782(2) 0.040(2) Uiso 1.00 1 c
H(37) H 0.6936(4) 0.3441(6) 0.7590(2) 0.044(2) Uiso 1.00 1 c
H(38) H 0.6720(4) 0.1329(6) 0.7686(2) 0.045(2) Uiso 1.00 1 c
H(39) H 0.5429(4) 0.0655(6) 0.8005(2) 0.039(2) Uiso 1.00 1 c
H(40) H 0.3663(4) -0.2601(5) 0.8585(2) 0.050(2) Uiso 1.00 1 c
H(41) H 0.3834(4) -0.2630(5) 0.8143(2) 0.050(2) Uiso 1.00 1 c
H(42) H 0.4655(4) -0.2463(5) 0.8439(2) 0.050(2) Uiso 1.00 1 c
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
N(1) Cu(1) N(2) 82.7(2) yes
N(1) Cu(1) N(3) 82.0(2) yes
N(1) Cu(1) N(4) 82.4(2) yes
N(1) Cu(1) N(5) 177.9(2) yes
N(2) Cu(1) N(3) 113.2(2) yes
N(2) Cu(1) N(4) 118.0(2) yes
N(2) Cu(1) N(5) 99.1(2) yes
N(3) Cu(1) N(4) 123.6(2) yes
N(3) Cu(1) N(5) 96.3(2) yes
N(4) Cu(1) N(5) 97.6(2) yes
N(6) Cu(2) N(7) 82.4(2) yes
N(6) Cu(2) N(8) 82.2(2) yes
N(6) Cu(2) N(9) 83.3(2) yes
N(6) Cu(2) N(10) 177.6(2) yes
N(7) Cu(2) N(8) 113.9(2) yes
N(7) Cu(2) N(9) 114.1(2) yes
N(7) Cu(2) N(10) 99.2(2) yes
N(8) Cu(2) N(9) 127.2(2) yes
N(8) Cu(2) N(10) 95.5(2) yes
N(9) Cu(2) N(10) 97.6(2) yes
O(1) Cl(1) O(2) 109.1(3) yes
O(1) Cl(1) O(3) 110.0(3) yes
O(1) Cl(1) O(4) 110.7(3) yes
O(2) Cl(1) O(3) 108.9(3) yes
O(2) Cl(1) O(4) 108.3(3) yes
O(3) Cl(1) O(4) 109.8(3) yes
O(5) Cl(2) O(6) 110.2(3) yes
O(5) Cl(2) O(7) 109.4(3) yes
O(5) Cl(2) O(8) 109.4(3) yes
O(6) Cl(2) O(7) 108.0(3) yes
O(6) Cl(2) O(8) 110.8(3) yes
O(7) Cl(2) O(8) 109.0(3) yes
O(9) Cl(3) O(10) 111.3(3) yes
O(9) Cl(3) O(11) 106.5(3) yes
O(9) Cl(3) O(12) 112.9(3) yes
O(10) Cl(3) O(11) 104.4(3) yes
O(10) Cl(3) O(12) 113.6(4) yes
O(11) Cl(3) O(12) 107.4(4) yes
O(13) Cl(4) O(14) 108.5(3) yes
O(13) Cl(4) O(15) 110.2(3) yes
O(13) Cl(4) O(16) 109.2(3) yes
O(14) Cl(4) O(15) 110.8(3) yes
O(14) Cl(4) O(16) 109.1(3) yes
O(15) Cl(4) O(16) 108.9(3) yes
C(1) N(1) C(7) 110.5(4) yes
C(1) N(1) C(13) 111.6(4) yes
C(1) N(1) Cu(1) 107.1(3) yes
C(7) N(1) C(13) 112.8(4) yes
C(7) N(1) Cu(1) 106.8(3) yes
C(13) N(1) Cu(1) 107.6(3) yes
C(2) N(2) C(6) 119.5(5) yes
C(2) N(2) Cu(1) 111.8(4) yes
C(6) N(2) Cu(1) 128.6(4) yes
C(8) N(3) C(12) 117.9(5) yes
C(8) N(3) Cu(1) 113.5(4) yes
C(12) N(3) Cu(1) 128.3(4) yes
C(14) N(4) C(18) 119.5(5) yes
C(14) N(4) Cu(1) 113.3(4) yes
C(18) N(4) Cu(1) 126.7(4) yes
C(19) N(5) Cu(1) 177.4(5) yes
C(21) N(6) C(27) 110.5(4) yes
C(21) N(6) C(33) 111.2(4) yes
C(21) N(6) Cu(2) 107.6(3) yes
C(27) N(6) C(33) 112.7(4) yes
C(27) N(6) Cu(2) 106.1(3) yes
C(33) N(6) Cu(2) 108.4(3) yes
C(22) N(7) C(26) 118.9(5) yes
C(22) N(7) Cu(2) 112.0(3) yes
C(26) N(7) Cu(2) 128.9(4) yes
C(28) N(8) C(32) 118.6(5) yes
C(28) N(8) Cu(2) 112.6(4) yes
C(32) N(8) Cu(2) 128.6(4) yes
C(34) N(9) C(38) 118.5(5) yes
C(34) N(9) Cu(2) 113.9(4) yes
C(38) N(9) Cu(2) 127.4(4) yes
C(39) N(10) Cu(2) 173.5(5) yes
C(2) C(1) H(1) 109.4(6) no
C(2) C(1) H(2) 109.8(6) no
C(2) C(1) N(1) 109.4(4) yes
H(1) C(1) H(2) 109.5(7) no
H(1) C(1) N(1) 109.3(6) no
H(2) C(1) N(1) 109.6(6) no
C(3) C(2) N(2) 121.1(5) yes
C(3) C(2) C(1) 123.0(5) yes
N(2) C(2) C(1) 115.8(5) yes
C(4) C(3) H(3) 120.4(7) no
C(4) C(3) C(2) 119.4(6) yes
H(3) C(3) C(2) 120.2(7) no
C(5) C(4) H(4) 120.0(8) no
C(5) C(4) C(3) 119.6(6) yes
H(4) C(4) C(3) 120.4(8) no
C(6) C(5) H(5) 120.9(7) no
C(6) C(5) C(4) 118.2(6) yes
H(5) C(5) C(4) 120.9(7) no
H(6) C(6) N(2) 118.8(7) no
H(6) C(6) C(5) 119.1(7) no
N(2) C(6) C(5) 122.1(5) yes
C(8) C(7) H(7) 109.5(6) no
C(8) C(7) H(8) 109.2(6) no
C(8) C(7) N(1) 110.3(5) yes
H(7) C(7) H(8) 109.5(8) no
H(7) C(7) N(1) 109.6(6) no
H(8) C(7) N(1) 108.8(6) no
C(9) C(8) N(3) 123.5(5) yes
C(9) C(8) C(7) 123.2(5) yes
N(3) C(8) C(7) 113.4(5) yes
C(10) C(9) H(9) 121.1(7) no
C(10) C(9) C(8) 118.1(6) yes
H(9) C(9) C(8) 120.8(8) no
C(11) C(10) H(10) 120.1(8) no
C(11) C(10) C(9) 119.9(6) yes
H(10) C(10) C(9) 120.0(8) no
C(12) C(11) H(11) 121.0(8) no
C(12) C(11) C(10) 118.1(6) yes
H(11) C(11) C(10) 120.9(8) no
H(12) C(12) N(3) 118.6(7) no
H(12) C(12) C(11) 119.0(7) no
N(3) C(12) C(11) 122.5(6) yes
C(14) C(13) H(13) 109.5(6) no
C(14) C(13) H(14) 109.5(6) no
C(14) C(13) N(1) 109.5(5) yes
H(13) C(13) H(14) 109.5(7) no
H(13) C(13) N(1) 109.3(6) no
H(14) C(13) N(1) 109.5(6) no
C(15) C(14) N(4) 122.1(6) yes
C(15) C(14) C(13) 122.7(5) yes
N(4) C(14) C(13) 115.1(5) yes
C(16) C(15) H(15) 121.3(7) no
C(16) C(15) C(14) 117.6(6) yes
H(15) C(15) C(14) 121.1(7) no
C(17) C(16) H(16) 119.2(8) no
C(17) C(16) C(15) 120.8(6) yes
H(16) C(16) C(15) 120.0(8) no
C(18) C(17) H(17) 120.9(8) no
C(18) C(17) C(16) 117.8(6) yes
H(17) C(17) C(16) 121.3(8) no
H(18) C(18) N(4) 118.8(7) no
H(18) C(18) C(17) 119.0(7) no
N(4) C(18) C(17) 122.2(6) yes
C(20) C(19) N(5) 178.9(6) yes
H(19) C(20) H(20) 109.5(8) no
H(19) C(20) H(21) 109.5(8) no
H(19) C(20) C(19) 109.4(7) no
H(20) C(20) H(21) 109.5(8) no
H(20) C(20) C(19) 109.6(7) no
H(21) C(20) C(19) 109.4(7) no
C(22) C(21) H(22) 109.5(6) no
C(22) C(21) H(23) 108.9(6) no
C(22) C(21) N(6) 110.3(4) yes
H(22) C(21) H(23) 109.5(7) no
H(22) C(21) N(6) 109.3(6) no
H(23) C(21) N(6) 109.4(6) no
C(23) C(22) N(7) 120.9(5) yes
C(23) C(22) C(21) 123.4(5) yes
N(7) C(22) C(21) 115.5(5) yes
C(24) C(23) H(24) 120.6(7) no
C(24) C(23) C(22) 119.5(6) yes
H(24) C(23) C(22) 119.8(7) no
C(25) C(24) H(25) 120.5(8) no
C(25) C(24) C(23) 118.7(6) yes
H(25) C(24) C(23) 120.7(8) no
C(26) C(25) H(26) 120.3(8) no
C(26) C(25) C(24) 119.6(6) yes
H(26) C(25) C(24) 120.0(7) no
H(27) C(26) N(7) 118.7(7) no
H(27) C(26) C(25) 119.1(7) no
N(7) C(26) C(25) 122.2(6) yes
C(28) C(27) H(28) 108.7(6) no
C(28) C(27) H(29) 109.5(6) no
C(28) C(27) N(6) 110.7(5) yes
H(28) C(27) H(29) 109.5(7) no
H(28) C(27) N(6) 108.7(6) no
H(29) C(27) N(6) 109.7(6) no
C(29) C(28) N(8) 122.0(5) yes
C(29) C(28) C(27) 123.1(5) yes
N(8) C(28) C(27) 114.8(5) yes
C(30) C(29) H(30) 120.2(7) no
C(30) C(29) C(28) 119.5(6) yes
H(30) C(29) C(28) 120.2(7) no
C(31) C(30) H(31) 120.5(8) no
C(31) C(30) C(29) 118.9(6) yes
H(31) C(30) C(29) 120.6(8) no
C(32) C(31) H(32) 121.0(7) no
C(32) C(31) C(30) 118.1(6) yes
H(32) C(31) C(30) 120.9(7) no
H(33) C(32) N(8) 118.3(7) no
H(33) C(32) C(31) 118.9(7) no
N(8) C(32) C(31) 122.8(6) yes
C(34) C(33) H(34) 108.9(6) no
C(34) C(33) H(35) 109.3(6) no
C(34) C(33) N(6) 111.1(4) yes
H(34) C(33) H(35) 109.5(7) no
H(34) C(33) N(6) 109.1(6) no
H(35) C(33) N(6) 109.0(6) no
C(35) C(34) N(9) 122.8(5) yes
C(35) C(34) C(33) 121.9(5) yes
N(9) C(34) C(33) 115.2(5) yes
C(36) C(35) H(36) 121.2(7) no
C(36) C(35) C(34) 118.2(6) yes
H(36) C(35) C(34) 120.6(7) no
C(37) C(36) H(37) 120.5(7) no
C(37) C(36) C(35) 119.2(6) yes
H(37) C(36) C(35) 120.3(7) no
C(38) C(37) H(38) 120.6(7) no
C(38) C(37) C(36) 119.1(6) yes
H(38) C(37) C(36) 120.4(7) no
H(39) C(38) N(9) 118.8(6) no
H(39) C(38) C(37) 119.0(7) no
N(9) C(38) C(37) 122.2(6) yes
C(40) C(39) N(10) 179.8(6) yes
H(40) C(40) H(41) 109.5(8) no
H(40) C(40) H(42) 109.5(9) no
H(40) C(40) C(39) 109.8(7) no
H(41) C(40) H(42) 109.5(8) no
H(41) C(40) C(39) 109.1(7) no
H(42) C(40) C(39) 109.5(7) no
C(42) C(41) N(11) 179.0(8) yes
C(44) C(43) N(12) 178.4(8) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) N(1) 2.007(5) yes
Cu(1) N(2) 2.054(5) yes
Cu(1) N(3) 2.045(5) yes
Cu(1) N(4) 2.027(5) yes
Cu(1) N(5) 1.961(5) yes
Cu(2) N(6) 2.021(5) yes
Cu(2) N(7) 2.082(4) yes
Cu(2) N(8) 2.043(5) yes
Cu(2) N(9) 2.024(5) yes
Cu(2) N(10) 1.976(5) yes
Cl(1) O(1) 1.431(5) yes
Cl(1) O(2) 1.444(5) yes
Cl(1) O(3) 1.438(5) yes
Cl(1) O(4) 1.428(5) yes
Cl(2) O(5) 1.425(5) yes
Cl(2) O(6) 1.422(5) yes
Cl(2) O(7) 1.439(5) yes
Cl(2) O(8) 1.440(5) yes
Cl(3) O(9) 1.425(5) yes
Cl(3) O(10) 1.406(6) yes
Cl(3) O(11) 1.477(6) yes
Cl(3) O(12) 1.385(6) yes
Cl(4) O(13) 1.449(5) yes
Cl(4) O(14) 1.425(5) yes
Cl(4) O(15) 1.421(6) yes
Cl(4) O(16) 1.439(5) yes
N(1) C(1) 1.488(7) yes
N(1) C(7) 1.483(7) yes
N(1) C(13) 1.468(7) yes
N(2) C(2) 1.341(7) yes
N(2) C(6) 1.320(7) yes
N(3) C(8) 1.358(7) yes
N(3) C(12) 1.321(8) yes
N(4) C(14) 1.324(8) yes
N(4) C(18) 1.340(8) yes
N(5) C(19) 1.127(8) yes
N(6) C(21) 1.481(7) yes
N(6) C(27) 1.475(7) yes
N(6) C(33) 1.472(7) yes
N(7) C(22) 1.343(7) yes
N(7) C(26) 1.339(7) yes
N(8) C(28) 1.348(7) yes
N(8) C(32) 1.331(7) yes
N(9) C(34) 1.335(7) yes
N(9) C(38) 1.340(7) yes
N(10) C(39) 1.129(8) yes
N(11) C(41) 1.133(10) yes
N(12) C(43) 1.137(11) yes
C(1) C(2) 1.480(8) yes
C(1) H(1) 0.950(8) no
C(1) H(2) 0.950(8) no
C(2) C(3) 1.388(8) yes
C(3) C(4) 1.374(9) yes
C(3) H(3) 0.950(9) no
C(4) C(5) 1.366(9) yes
C(4) H(4) 0.950(9) no
C(5) C(6) 1.407(8) yes
C(5) H(5) 0.950(9) no
C(6) H(6) 0.950(8) no
C(7) C(8) 1.503(8) yes
C(7) H(7) 0.950(8) no
C(7) H(8) 0.950(8) no
C(8) C(9) 1.358(8) yes
C(9) C(10) 1.387(10) yes
C(9) H(9) 0.950(9) no
C(10) C(11) 1.370(10) yes
C(10) H(10) 0.950(10) no
C(11) C(12) 1.404(9) yes
C(11) H(11) 0.950(10) no
C(12) H(12) 0.950(9) no
C(13) C(14) 1.498(8) yes
C(13) H(13) 0.950(8) no
C(13) H(14) 0.950(8) no
C(14) C(15) 1.397(9) yes
C(15) C(16) 1.381(10) yes
C(15) H(15) 0.950(10) no
C(16) C(17) 1.372(10) yes
C(16) H(16) 0.950(10) no
C(17) C(18) 1.386(9) yes
C(17) H(17) 0.950(10) no
C(18) H(18) 0.950(9) no
C(19) C(20) 1.455(9) yes
C(20) H(19) 0.950(9) no
C(20) H(20) 0.950(9) no
C(20) H(21) 0.950(8) no
C(21) C(22) 1.506(8) yes
C(21) H(22) 0.950(8) no
C(21) H(23) 0.950(8) no
C(22) C(23) 1.387(8) yes
C(23) C(24) 1.373(9) yes
C(23) H(24) 0.950(9) no
C(24) C(25) 1.371(9) yes
C(24) H(25) 0.950(8) no
C(25) C(26) 1.364(8) yes
C(25) H(26) 0.950(9) no
C(26) H(27) 0.950(9) no
C(27) C(28) 1.488(8) yes
C(27) H(28) 0.950(8) no
C(27) H(29) 0.950(8) no
C(28) C(29) 1.372(8) yes
C(29) C(30) 1.387(9) yes
C(29) H(30) 0.950(9) no
C(30) C(31) 1.386(9) yes
C(30) H(31) 0.950(9) no
C(31) C(32) 1.397(9) yes
C(31) H(32) 0.950(9) no
C(32) H(33) 0.950(8) no
C(33) C(34) 1.516(8) yes
C(33) H(34) 0.950(8) no
C(33) H(35) 0.950(8) no
C(34) C(35) 1.384(8) yes
C(35) C(36) 1.389(9) yes
C(35) H(36) 0.950(9) no
C(36) C(37) 1.373(9) yes
C(36) H(37) 0.950(9) no
C(37) C(38) 1.383(9) yes
C(37) H(38) 0.950(9) no
C(38) H(39) 0.950(9) no
C(39) C(40) 1.444(8) yes
C(40) H(40) 0.950(9) no
C(40) H(41) 0.950(9) no
C(40) H(42) 0.950(9) no
C(41) C(42) 1.469(12) yes
C(43) C(44) 1.476(12) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu(1) N(1) 2.007(5) yes 55501
Cu(1) N(2) 2.054(5) yes 55501
Cu(1) N(3) 2.045(5) yes 55501
Cu(1) N(4) 2.027(5) yes 55501
Cu(1) N(5) 1.961(5) yes 55501
Cu(1) C(1) 2.829(6) yes 55501
Cu(1) C(2) 2.839(6) yes 55501
Cu(1) C(6) 3.056(6) yes 55501
Cu(1) C(7) 2.820(6) yes 55501
Cu(1) C(8) 2.871(6) yes 55501
Cu(1) C(12) 3.045(6) yes 55501
Cu(1) C(13) 2.823(6) yes 55501
Cu(1) C(14) 2.824(6) yes 55501
Cu(1) C(18) 3.024(6) yes 55501
Cu(1) C(19) 3.087(6) yes 55501
Cu(1) H(2) 3.120(5) no 55501
Cu(1) H(6) 3.158(6) no 55501
Cu(1) H(8) 3.079(6) no 55501
Cu(1) H(12) 3.141(6) no 55501
Cu(1) H(14) 3.127(6) no 55501
Cu(1) H(18) 3.115(6) no 55501
Cu(2) N(6) 2.021(5) yes 55501
Cu(2) N(7) 2.082(4) yes 55501
Cu(2) N(8) 2.043(5) yes 55501
Cu(2) N(9) 2.024(5) yes 55501
Cu(2) N(10) 1.976(5) yes 55501
Cu(2) C(21) 2.844(6) yes 55501
Cu(2) C(22) 2.869(5) yes 55501
Cu(2) C(26) 3.103(6) yes 55501
Cu(2) C(27) 2.813(6) yes 55501
Cu(2) C(28) 2.847(6) yes 55501
Cu(2) C(32) 3.055(6) yes 55501
Cu(2) C(33) 2.851(6) yes 55501
Cu(2) C(34) 2.840(6) yes 55501
Cu(2) C(38) 3.032(6) yes 55501
Cu(2) C(39) 3.101(6) yes 55501
Cu(2) H(22) 3.140(6) no 55501
Cu(2) H(27) 3.204(6) no 55501
Cu(2) H(28) 3.073(6) no 55501
Cu(2) H(33) 3.150(6) no 55501
Cu(2) H(34) 3.210(6) no 55501
Cu(2) H(39) 3.128(6) no 55501
Cl(1) H(12) 3.261(6) no 56501
Cl(1) H(14) 3.192(6) no 55501
Cl(1) H(20) 3.151(6) no 56501
Cl(2) H(15) 3.265(7) no 55501
Cl(2) H(23) 3.407(6) no 55501
Cl(2) H(24) 3.228(7) no 55501
Cl(2) H(27) 3.569(6) no 56501
Cl(2) H(41) 3.473(6) no 56501
Cl(3) H(4) 3.035(7) no 65501
Cl(3) H(16) 3.065(7) no 55501
Cl(3) H(32) 3.370(7) no 56501
Cl(3) H(33) 3.269(6) no 56501
Cl(3) H(40) 3.368(7) no 56501
Cl(4) H(34) 3.506(6) no 55501
O(1) O(2) 2.342(7) yes 55501
O(1) O(3) 2.351(7) yes 55501
O(1) O(4) 2.352(7) yes 55501
O(1) N(2) 3.184(7) yes 55501
O(1) C(2) 3.391(8) yes 55501
O(1) C(6) 3.299(8) yes 55501
O(1) C(13) 3.410(8) yes 55501
O(1) C(14) 3.544(8) yes 55501
O(1) H(14) 2.640(8) no 55501
O(2) O(1) 2.342(7) yes 55501
O(2) O(3) 2.345(6) yes 55501
O(2) O(4) 2.329(7) yes 55501
O(2) C(20) 3.292(8) yes 56501
O(2) H(20) 2.437(8) no 56501
O(2) H(21) 3.450(8) no 56501
O(3) O(1) 2.351(7) yes 55501
O(3) O(2) 2.345(6) yes 55501
O(3) O(4) 2.345(7) yes 55501
O(3) C(11) 3.303(8) yes 56501
O(3) C(12) 3.344(8) yes 56501
O(3) C(13) 3.361(7) yes 55501
O(3) C(14) 3.490(7) yes 55501
O(3) C(15) 3.511(8) yes 55501
O(3) C(44) 3.502(10) yes 56501
O(3) H(11) 2.879(8) no 56501
O(3) H(12) 2.946(8) no 56501
O(3) H(13) 3.597(7) no 55501
O(3) H(14) 2.668(7) no 55501
O(3) H(15) 3.416(8) no 55501
O(4) O(1) 2.352(7) yes 55501
O(4) O(2) 2.329(7) yes 55501
O(4) O(3) 2.345(7) yes 55501
O(4) C(12) 3.351(8) yes 56501
O(4) C(19) 3.595(8) yes 56501
O(4) C(20) 3.550(8) yes 56501
O(4) C(42) 3.267(9) yes 46501
O(4) H(11) 3.380(9) no 56501
O(4) H(12) 2.505(8) no 56501
O(4) H(20) 2.775(8) no 56501
O(5) O(6) 2.335(7) yes 55501
O(5) O(7) 2.338(6) yes 55501
O(5) O(8) 2.338(7) yes 55501
O(5) C(13) 3.559(8) yes 55501
O(5) H(13) 2.649(8) no 55501
O(5) H(15) 2.906(9) no 55501
O(5) H(24) 2.660(8) no 55501
O(6) O(5) 2.335(7) yes 55501
O(6) O(7) 2.315(7) yes 55501
O(6) O(8) 2.355(7) yes 55501
O(6) O(11) 3.543(8) yes 55501
O(6) C(15) 3.486(9) yes 55501
O(6) C(39) 3.312(8) yes 56501
O(6) C(40) 3.249(8) yes 56501
O(6) C(44) 3.120(10) yes 56501
O(6) H(15) 2.583(9) no 55501
O(6) H(23) 3.438(8) no 55501
O(6) H(27) 3.483(9) no 56501
O(6) H(40) 2.859(8) no 56501
O(6) H(41) 3.137(8) no 56501
O(7) O(5) 2.338(6) yes 55501
O(7) O(6) 2.315(7) yes 55501
O(7) O(8) 2.344(6) yes 55501
O(7) C(21) 3.451(7) yes 55501
O(7) C(23) 3.384(8) yes 55501
O(7) C(40) 3.469(8) yes 56501
O(7) H(23) 2.581(7) no 55501
O(7) H(24) 2.705(8) no 55501
O(7) H(34) 3.378(7) no 55501
O(7) H(40) 3.431(8) no 56501
O(7) H(41) 2.754(8) no 56501
O(8) O(5) 2.338(7) yes 55501
O(8) O(6) 2.355(7) yes 55501
O(8) O(7) 2.344(6) yes 55501
O(8) C(25) 3.499(8) yes 56501
O(8) C(26) 3.299(8) yes 56501
O(8) H(26) 3.036(8) no 56501
O(8) H(27) 2.615(8) no 56501
O(9) O(10) 2.338(7) yes 55501
O(9) O(11) 2.326(8) yes 55501
O(9) O(12) 2.342(8) yes 55501
O(9) C(4) 3.352(8) yes 65501
O(9) C(16) 3.556(8) yes 55501
O(9) C(29) 3.266(8) yes 55501
O(9) H(4) 2.619(8) no 65501
O(9) H(5) 3.144(8) no 65501
O(9) H(16) 2.689(8) no 55501
O(9) H(29) 2.837(8) no 55501
O(9) H(30) 2.370(8) no 55501
O(9) H(40) 3.548(9) no 56501
O(10) O(9) 2.338(7) yes 55501
O(10) O(11) 2.278(8) yes 55501
O(10) O(12) 2.335(9) yes 55501
O(10) C(31) 3.529(8) yes 56501
O(10) H(16) 3.386(9) no 55501
O(10) H(32) 2.718(8) no 56501
O(10) H(33) 3.571(8) no 56501
O(11) O(6) 3.543(8) yes 55501
O(11) O(9) 2.326(8) yes 55501
O(11) O(10) 2.278(8) yes 55501
O(11) O(12) 2.308(9) yes 55501
O(11) C(16) 3.447(9) yes 55501
O(11) C(32) 3.341(8) yes 56501
O(11) C(39) 3.466(9) yes 56501
O(11) C(40) 3.298(9) yes 56501
O(11) H(16) 2.560(9) no 55501
O(11) H(32) 3.346(9) no 56501
O(11) H(33) 2.503(8) no 56501
O(11) H(40) 2.520(9) no 56501
O(12) O(9) 2.342(8) yes 55501
O(12) O(10) 2.335(9) yes 55501
O(12) O(11) 2.308(9) yes 55501
O(12) C(4) 3.377(9) yes 65501
O(12) C(42) 3.130(10) yes 56501
O(12) H(4) 2.521(9) no 65501
O(12) H(32) 3.476(9) no 56501
O(12) H(33) 3.149(9) no 56501
O(12) H(40) 3.450(11) no 56501
O(13) O(14) 2.332(7) yes 55501
O(13) O(15) 2.354(7) yes 55501
O(13) O(16) 2.354(7) yes 55501
O(13) C(25) 3.458(8) yes 55501
O(13) H(26) 3.562(8) no 55501
O(14) O(13) 2.332(7) yes 55501
O(14) O(15) 2.343(7) yes 55501
O(14) O(16) 2.332(7) yes 55501
O(14) N(7) 3.545(7) yes 55501
O(14) C(22) 3.385(7) yes 55501
O(14) C(23) 3.541(8) yes 55501
O(14) C(33) 3.143(8) yes 55501
O(14) C(34) 3.436(7) yes 55501
O(14) H(34) 2.287(8) no 55501
O(15) O(13) 2.354(7) yes 55501
O(15) O(14) 2.343(7) yes 55501
O(15) O(16) 2.327(7) yes 55501
O(15) N(9) 3.358(7) yes 55501
O(15) C(34) 3.560(8) yes 55501
O(15) C(38) 3.477(8) yes 55501
O(16) O(13) 2.354(7) yes 55501
O(16) O(14) 2.332(7) yes 55501
O(16) O(15) 2.327(7) yes 55501
N(1) Cu(1) 2.007(5) yes 55501
N(1) N(2) 2.682(6) yes 55501
N(1) N(3) 2.658(7) yes 55501
N(1) N(4) 2.658(6) yes 55501
N(1) C(2) 2.422(7) yes 55501
N(1) C(8) 2.451(7) yes 55501
N(1) C(14) 2.422(7) yes 55501
N(1) H(1) 2.012(7) no 55501
N(1) H(2) 2.017(7) no 55501
N(1) H(7) 2.012(7) no 55501
N(1) H(8) 2.003(7) no 55501
N(1) H(13) 1.996(7) no 55501
N(1) H(14) 1.998(7) no 55501
N(2) Cu(1) 2.054(5) yes 55501
N(2) O(1) 3.184(7) yes 55501
N(2) N(1) 2.682(6) yes 55501
N(2) N(3) 3.421(7) yes 55501
N(2) N(4) 3.497(6) yes 55501
N(2) N(5) 3.056(7) yes 55501
N(2) N(11) 3.169(8) yes 45501
N(2) C(1) 2.390(7) yes 55501
N(2) C(3) 2.377(7) yes 55501
N(2) C(4) 2.755(8) yes 55501
N(2) C(5) 2.387(8) yes 55501
N(2) C(13) 3.369(7) yes 55501
N(2) H(1) 3.142(7) no 55501
N(2) H(2) 2.785(7) no 55501
N(2) H(3) 3.229(8) no 55501
N(2) H(5) 3.237(8) no 55501
N(2) H(6) 1.963(7) no 55501
N(2) H(14) 3.108(7) no 55501
N(3) Cu(1) 2.045(5) yes 55501
N(3) N(1) 2.658(7) yes 55501
N(3) N(2) 3.421(7) yes 55501
N(3) N(4) 3.588(7) yes 55501
N(3) N(5) 2.985(7) yes 55501
N(3) C(1) 3.273(8) yes 55501
N(3) C(7) 2.392(8) yes 55501
N(3) C(9) 2.392(7) yes 55501
N(3) C(10) 2.761(8) yes 55501
N(3) C(11) 2.389(8) yes 55501
N(3) C(43) 3.480(8) yes 55501
N(3) H(2) 2.976(7) no 55501
N(3) H(7) 3.145(8) no 55501
N(3) H(8) 2.799(7) no 55501
N(3) H(9) 3.244(7) no 55501
N(3) H(11) 3.239(8) no 55501
N(3) H(12) 1.961(8) no 55501
N(4) Cu(1) 2.027(5) yes 55501
N(4) N(1) 2.658(6) yes 55501
N(4) N(2) 3.497(6) yes 55501
N(4) N(3) 3.588(7) yes 55501
N(4) N(5) 3.000(7) yes 55501
N(4) N(12) 3.269(8) yes 55501
N(4) C(7) 3.375(8) yes 55501
N(4) C(13) 2.383(7) yes 55501
N(4) C(15) 2.381(8) yes 55501
N(4) C(16) 2.742(8) yes 55501
N(4) C(17) 2.387(8) yes 55501
N(4) H(8) 3.095(8) no 55501
N(4) H(13) 3.130(7) no 55501
N(4) H(14) 2.790(7) no 55501
N(4) H(15) 3.234(8) no 55501
N(4) H(17) 3.239(8) no 55501
N(4) H(18) 1.981(8) no 55501
N(5) Cu(1) 1.961(5) yes 55501
N(5) N(2) 3.056(7) yes 55501
N(5) N(3) 2.985(7) yes 55501
N(5) N(4) 3.000(7) yes 55501
N(5) C(6) 3.330(8) yes 55501
N(5) C(12) 3.253(8) yes 55501
N(5) C(18) 3.227(8) yes 55501
N(5) C(20) 2.582(8) yes 55501
N(5) H(6) 2.849(8) no 55501
N(5) H(12) 2.777(8) no 55501
N(5) H(18) 2.724(8) no 55501
N(5) H(19) 3.039(8) no 55501
N(5) H(20) 3.032(8) no 55501
N(5) H(21) 3.031(8) no 55501
N(6) Cu(2) 2.021(5) yes 55501
N(6) N(7) 2.702(6) yes 55501
N(6) N(8) 2.672(6) yes 55501
N(6) N(9) 2.688(6) yes 55501
N(6) C(22) 2.451(7) yes 55501
N(6) C(28) 2.438(7) yes 55501
N(6) C(34) 2.465(7) yes 55501
N(6) H(22) 2.007(7) no 55501
N(6) H(23) 2.008(7) no 55501
N(6) H(28) 1.994(7) no 55501
N(6) H(29) 2.006(7) no 55501
N(6) H(34) 1.996(7) no 55501
N(6) H(35) 1.996(7) no 55501
N(7) Cu(2) 2.082(4) yes 55501
N(7) O(14) 3.545(7) yes 55501
N(7) N(6) 2.702(6) yes 55501
N(7) N(8) 3.456(6) yes 55501
N(7) N(9) 3.445(6) yes 55501
N(7) N(10) 3.092(7) yes 55501
N(7) N(12) 3.442(8) yes 55501
N(7) C(21) 2.411(7) yes 55501
N(7) C(23) 2.376(7) yes 55501
N(7) C(24) 2.755(7) yes 55501
N(7) C(25) 2.366(7) yes 55501
N(7) C(33) 3.397(7) yes 55501
N(7) C(43) 3.552(9) yes 55501
N(7) H(22) 2.821(7) no 55501
N(7) H(23) 3.152(7) no 55501
N(7) H(24) 3.227(8) no 55501
N(7) H(26) 3.217(7) no 55501
N(7) H(27) 1.980(8) no 55501
N(7) H(34) 3.173(7) no 55501
N(8) Cu(2) 2.043(5) yes 55501
N(8) N(6) 2.672(6) yes 55501
N(8) N(7) 3.456(6) yes 55501
N(8) N(10) 2.976(7) yes 55501
N(8) C(21) 3.295(7) yes 55501
N(8) C(27) 2.390(7) yes 55501
N(8) C(29) 2.380(8) yes 55501
N(8) C(30) 2.772(8) yes 55501
N(8) C(31) 2.395(8) yes 55501
N(8) C(41) 3.541(8) yes 55501
N(8) H(22) 3.004(7) no 55501
N(8) H(28) 2.794(7) no 55501
N(8) H(29) 3.140(7) no 55501
N(8) H(30) 3.231(8) no 55501
N(8) H(32) 3.245(8) no 55501
N(8) H(33) 1.968(7) no 55501
N(9) Cu(2) 2.024(5) yes 55501
N(9) O(15) 3.358(7) yes 55501
N(9) N(6) 2.688(6) yes 55501
N(9) N(7) 3.445(6) yes 55501
N(9) N(10) 3.009(7) yes 55501
N(9) N(11) 3.154(8) yes 55501
N(9) C(27) 3.447(7) yes 55501
N(9) C(33) 2.410(7) yes 55501
N(9) C(35) 2.388(8) yes 55501
N(9) C(36) 2.766(8) yes 55501
N(9) C(37) 2.385(8) yes 55501
N(9) H(28) 3.190(7) no 55501
N(9) H(34) 2.849(7) no 55501
N(9) H(35) 3.136(7) no 55501
N(9) H(36) 3.237(8) no 55501
N(9) H(38) 3.236(8) no 55501
N(9) H(39) 1.982(8) no 55501
N(10) Cu(2) 1.976(5) yes 55501
N(10) N(7) 3.092(7) yes 55501
N(10) N(8) 2.976(7) yes 55501
N(10) N(9) 3.009(7) yes 55501
N(10) C(26) 3.389(8) yes 55501
N(10) C(32) 3.234(8) yes 55501
N(10) C(38) 3.236(8) yes 55501
N(10) C(40) 2.574(8) yes 55501
N(10) H(27) 2.919(8) no 55501
N(10) H(33) 2.754(8) no 55501
N(10) H(39) 2.734(8) no 55501
N(10) H(40) 3.030(8) no 55501
N(10) H(41) 3.021(8) no 55501
N(10) H(42) 3.027(8) no 55501
N(11) N(2) 3.169(8) yes 65501
N(11) N(9) 3.154(8) yes 55501
N(11) C(2) 3.284(9) yes 65501
N(11) C(6) 3.416(9) yes 65501
N(11) C(27) 3.457(9) yes 55501
N(11) C(34) 3.490(9) yes 55501
N(11) C(38) 3.273(9) yes 55501
N(11) C(42) 2.602(11) yes 55501
N(11) H(2) 3.148(9) no 65501
N(11) H(28) 2.694(9) no 55501
N(11) H(39) 3.527(9) no 55501
N(12) N(4) 3.269(8) yes 55501
N(12) N(7) 3.442(8) yes 55501
N(12) C(7) 3.505(9) yes 55501
N(12) C(8) 3.588(8) yes 55501
N(12) C(18) 3.270(10) yes 55501
N(12) C(21) 3.338(9) yes 55501
N(12) C(22) 3.213(9) yes 55501
N(12) C(44) 2.613(11) yes 55501
N(12) H(8) 2.750(9) no 55501
N(12) H(18) 3.506(9) no 55501
N(12) H(22) 2.649(9) no 55501
C(1) Cu(1) 2.829(6) yes 55501
C(1) N(2) 2.390(7) yes 55501
C(1) N(3) 3.273(8) yes 55501
C(1) C(3) 2.520(8) yes 55501
C(1) C(7) 2.442(8) yes 55501
C(1) C(8) 3.058(8) yes 55501
C(1) C(13) 2.445(8) yes 55501
C(1) H(3) 2.708(8) no 55501
C(1) H(7) 2.525(8) no 55501
C(1) H(8) 3.242(8) no 55501
C(1) H(13) 2.822(8) no 55501
C(1) H(14) 2.471(8) no 55501
C(2) Cu(1) 2.839(6) yes 55501
C(2) O(1) 3.391(8) yes 55501
C(2) N(1) 2.422(7) yes 55501
C(2) N(11) 3.284(9) yes 45501
C(2) C(4) 2.384(8) yes 55501
C(2) C(5) 2.729(9) yes 55501
C(2) C(6) 2.299(8) yes 55501
C(2) C(13) 3.068(8) yes 55501
C(2) H(1) 2.006(8) no 55501
C(2) H(2) 2.010(8) no 55501
C(2) H(3) 2.039(8) no 55501
C(2) H(4) 3.247(8) no 55501
C(2) H(6) 3.153(8) no 55501
C(2) H(14) 2.702(8) no 55501
C(3) N(2) 2.377(7) yes 55501
C(3) C(1) 2.520(8) yes 55501
C(3) C(5) 2.368(9) yes 55501
C(3) C(6) 2.710(9) yes 55501
C(3) H(1) 2.617(8) no 55501
C(3) H(2) 2.950(8) no 55501
C(3) H(4) 2.027(9) no 55501
C(3) H(5) 3.233(9) no 55501
C(3) H(14) 3.483(8) no 55501
C(3) H(28) 3.147(8) no 45501
C(3) H(42) 3.538(9) no 46501
C(4) O(9) 3.352(8) yes 45501
C(4) O(12) 3.377(9) yes 45501
C(4) N(2) 2.755(8) yes 55501
C(4) C(2) 2.384(8) yes 55501
C(4) C(6) 2.379(9) yes 55501
C(4) C(27) 3.557(8) yes 45501
C(4) H(3) 2.028(10) no 55501
C(4) H(5) 2.025(10) no 55501
C(4) H(6) 3.233(9) no 55501
C(4) H(28) 2.942(9) no 45501
C(4) H(29) 3.324(8) no 45501
C(5) N(2) 2.387(8) yes 55501
C(5) C(2) 2.729(9) yes 55501
C(5) C(3) 2.368(9) yes 55501
C(5) H(3) 3.229(9) no 55501
C(5) H(4) 2.017(9) no 55501
C(5) H(6) 2.045(9) no 55501
C(5) H(28) 3.391(8) no 45501
C(5) H(30) 3.588(8) no 45501
C(6) Cu(1) 3.056(6) yes 55501
C(6) O(1) 3.299(8) yes 55501
C(6) N(5) 3.330(8) yes 55501
C(6) N(11) 3.416(9) yes 45501
C(6) C(2) 2.299(8) yes 55501
C(6) C(3) 2.710(9) yes 55501
C(6) C(4) 2.379(9) yes 55501
C(6) H(4) 3.245(9) no 55501
C(6) H(5) 2.063(8) no 55501
C(7) Cu(1) 2.820(6) yes 55501
C(7) N(3) 2.392(8) yes 55501
C(7) N(4) 3.375(8) yes 55501
C(7) N(12) 3.505(9) yes 55501
C(7) C(1) 2.442(8) yes 55501
C(7) C(9) 2.517(9) yes 55501
C(7) C(13) 2.459(8) yes 55501
C(7) C(14) 3.115(8) yes 55501
C(7) H(1) 2.817(8) no 55501
C(7) H(2) 2.469(8) no 55501
C(7) H(9) 2.703(9) no 55501
C(7) H(13) 2.519(8) no 55501
C(7) H(14) 3.246(8) no 55501
C(7) H(24) 3.529(8) no 55501
C(8) Cu(1) 2.871(6) yes 55501
C(8) N(1) 2.451(7) yes 55501
C(8) N(12) 3.588(8) yes 55501
C(8) C(1) 3.058(8) yes 55501
C(8) C(10) 2.354(9) yes 55501
C(8) C(11) 2.710(9) yes 55501
C(8) C(12) 2.295(8) yes 55501
C(8) C(43) 3.539(9) yes 55501
C(8) H(2) 2.667(8) no 55501
C(8) H(7) 2.028(8) no 55501
C(8) H(8) 2.025(8) no 55501
C(8) H(9) 2.017(8) no 55501
C(8) H(10) 3.215(9) no 55501
C(8) H(12) 3.154(8) no 55501
C(9) N(3) 2.392(7) yes 55501
C(9) C(7) 2.517(9) yes 55501
C(9) C(11) 2.387(9) yes 55501
C(9) C(12) 2.725(9) yes 55501
C(9) H(2) 3.432(9) no 55501
C(9) H(7) 2.621(9) no 55501
C(9) H(8) 2.947(9) no 55501
C(9) H(10) 2.036(10) no 55501
C(9) H(11) 3.252(10) no 55501
C(9) H(38) 3.284(9) no 45501
C(10) N(3) 2.761(8) yes 55501
C(10) C(8) 2.354(9) yes 55501
C(10) C(12) 2.380(9) yes 55501
C(10) H(9) 2.047(9) no 55501
C(10) H(11) 2.029(10) no 55501
C(10) H(12) 3.234(9) no 55501
C(10) H(38) 3.178(9) no 45501
C(11) N(3) 2.389(8) yes 55501
C(11) C(8) 2.710(9) yes 55501
C(11) C(9) 2.387(9) yes 55501
C(11) H(9) 3.251(9) no 55501
C(11) H(10) 2.021(10) no 55501
C(11) H(12) 2.041(9) no 55501
C(12) Cu(1) 3.045(6) yes 55501
C(12) N(5) 3.253(8) yes 55501
C(12) C(8) 2.295(8) yes 55501
C(12) C(9) 2.725(9) yes 55501
C(12) C(10) 2.380(9) yes 55501
C(12) C(41) 3.524(9) yes 45501
C(12) H(10) 3.245(9) no 55501
C(12) H(11) 2.061(9) no 55501
C(13) Cu(1) 2.823(6) yes 55501
C(13) O(1) 3.410(8) yes 55501
C(13) O(3) 3.361(7) yes 55501
C(13) O(5) 3.559(8) yes 55501
C(13) N(2) 3.369(7) yes 55501
C(13) N(4) 2.383(7) yes 55501
C(13) C(1) 2.445(8) yes 55501
C(13) C(2) 3.068(8) yes 55501
C(13) C(7) 2.459(8) yes 55501
C(13) C(15) 2.541(8) yes 55501
C(13) H(1) 2.509(8) no 55501
C(13) H(2) 3.237(8) no 55501
C(13) H(7) 2.806(8) no 55501
C(13) H(8) 2.512(8) no 55501
C(13) H(15) 2.736(8) no 55501
C(14) Cu(1) 2.824(6) yes 55501
C(14) O(1) 3.544(8) yes 55501
C(14) O(3) 3.490(7) yes 55501
C(14) N(1) 2.422(7) yes 55501
C(14) C(7) 3.115(8) yes 55501
C(14) C(16) 2.376(9) yes 55501
C(14) C(17) 2.730(9) yes 55501
C(14) C(18) 2.301(9) yes 55501
C(14) H(8) 2.759(8) no 55501
C(14) H(13) 2.024(8) no 55501
C(14) H(14) 2.024(8) no 55501
C(14) H(15) 2.056(9) no 55501
C(14) H(16) 3.242(9) no 55501
C(14) H(18) 3.152(9) no 55501
C(15) O(3) 3.511(8) yes 55501
C(15) O(6) 3.486(9) yes 55501
C(15) N(4) 2.381(8) yes 55501
C(15) C(13) 2.541(8) yes 55501
C(15) C(17) 2.393(10) yes 55501
C(15) C(18) 2.726(9) yes 55501
C(15) H(8) 3.567(9) no 55501
C(15) H(13) 2.640(8) no 55501
C(15) H(14) 2.966(8) no 55501
C(15) H(16) 2.031(9) no 55501
C(15) H(17) 3.257(10) no 55501
C(15) H(22) 3.507(9) no 55501
C(16) O(9) 3.556(8) yes 55501
C(16) O(11) 3.447(9) yes 55501
C(16) N(4) 2.742(8) yes 55501
C(16) C(14) 2.376(9) yes 55501
C(16) C(18) 2.362(9) yes 55501
C(16) H(15) 2.043(10) no 55501
C(16) H(17) 2.034(10) no 55501
C(16) H(18) 3.220(9) no 55501
C(16) H(22) 3.380(9) no 55501
C(17) N(4) 2.387(8) yes 55501
C(17) C(14) 2.730(9) yes 55501
C(17) C(15) 2.393(10) yes 55501
C(17) H(15) 3.256(10) no 55501
C(17) H(16) 2.014(10) no 55501
C(17) H(18) 2.026(9) no 55501
C(18) Cu(1) 3.024(6) yes 55501
C(18) N(5) 3.227(8) yes 55501
C(18) N(12) 3.270(10) yes 55501
C(18) C(14) 2.301(9) yes 55501
C(18) C(15) 2.726(9) yes 55501
C(18) C(16) 2.362(9) yes 55501
C(18) H(16) 3.223(9) no 55501
C(18) H(17) 2.044(9) no 55501
C(19) Cu(1) 3.087(6) yes 55501
C(19) H(6) 3.288(8) no 55501
C(19) H(12) 3.151(9) no 55501
C(19) H(18) 3.064(9) no 55501
C(19) H(19) 1.984(9) no 55501
C(19) H(20) 1.987(9) no 55501
C(19) H(21) 1.985(8) no 55501
C(20) N(5) 2.582(8) yes 55501
C(21) Cu(2) 2.844(6) yes 55501
C(21) O(7) 3.451(7) yes 55501
C(21) N(7) 2.411(7) yes 55501
C(21) N(8) 3.295(7) yes 55501
C(21) N(12) 3.338(9) yes 55501
C(21) C(23) 2.548(8) yes 55501
C(21) C(27) 2.430(8) yes 55501
C(21) C(28) 3.056(8) yes 55501
C(21) C(33) 2.437(8) yes 55501
C(21) H(24) 2.726(8) no 55501
C(21) H(28) 3.227(8) no 55501
C(21) H(29) 2.511(8) no 55501
C(21) H(34) 2.431(8) no 55501
C(21) H(35) 2.849(8) no 55501
C(22) Cu(2) 2.869(5) yes 55501
C(22) O(14) 3.385(7) yes 55501
C(22) N(6) 2.451(7) yes 55501
C(22) N(12) 3.213(9) yes 55501
C(22) C(24) 2.385(8) yes 55501
C(22) C(25) 2.716(8) yes 55501
C(22) C(26) 2.311(8) yes 55501
C(22) C(33) 3.112(8) yes 55501
C(22) H(22) 2.031(8) no 55501
C(22) H(23) 2.025(8) no 55501
C(22) H(24) 2.034(8) no 55501
C(22) H(25) 3.249(8) no 55501
C(22) H(27) 3.165(8) no 55501
C(22) H(34) 2.747(8) no 55501
C(23) O(7) 3.384(8) yes 55501
C(23) O(14) 3.541(8) yes 55501
C(23) N(7) 2.376(7) yes 55501
C(23) C(21) 2.548(8) yes 55501
C(23) C(25) 2.361(9) yes 55501
C(23) C(26) 2.705(9) yes 55501
C(23) H(8) 3.010(8) no 55501
C(23) H(22) 2.962(8) no 55501
C(23) H(23) 2.650(8) no 55501
C(23) H(25) 2.029(8) no 55501
C(23) H(26) 3.223(9) no 55501
C(23) H(34) 3.545(8) no 55501
C(24) N(7) 2.755(7) yes 55501
C(24) C(22) 2.385(8) yes 55501
C(24) C(26) 2.364(9) yes 55501
C(24) H(7) 3.502(8) no 55501
C(24) H(8) 3.312(9) no 55501
C(24) H(9) 3.214(9) no 55501
C(24) H(24) 2.029(9) no 55501
C(24) H(26) 2.021(10) no 55501
C(24) H(27) 3.218(9) no 55501
C(25) O(13) 3.458(8) yes 55501
C(25) N(7) 2.366(7) yes 55501
C(25) C(22) 2.716(8) yes 55501
C(25) C(23) 2.361(9) yes 55501
C(25) H(9) 3.498(9) no 55501
C(25) H(24) 3.226(9) no 55501
C(25) H(25) 2.026(9) no 55501
C(25) H(27) 2.006(9) no 55501
C(26) Cu(2) 3.103(6) yes 55501
C(26) N(10) 3.389(8) yes 55501
C(26) C(22) 2.311(8) yes 55501
C(26) C(23) 2.705(9) yes 55501
C(26) C(24) 2.364(9) yes 55501
C(26) H(25) 3.226(9) no 55501
C(26) H(26) 2.017(8) no 55501
C(27) Cu(2) 2.813(6) yes 55501
C(27) N(8) 2.390(7) yes 55501
C(27) N(9) 3.447(7) yes 55501
C(27) N(11) 3.457(9) yes 55501
C(27) C(4) 3.557(8) yes 65501
C(27) C(21) 2.430(8) yes 55501
C(27) C(29) 2.516(8) yes 55501
C(27) C(33) 2.454(8) yes 55501
C(27) C(34) 3.212(8) yes 55501
C(27) H(4) 3.445(9) no 65501
C(27) H(22) 2.445(8) no 55501
C(27) H(23) 2.817(8) no 55501
C(27) H(30) 2.698(8) no 55501
C(27) H(34) 3.221(8) no 55501
C(27) H(35) 2.482(8) no 55501
C(28) Cu(2) 2.847(6) yes 55501
C(28) N(6) 2.438(7) yes 55501
C(28) C(21) 3.056(8) yes 55501
C(28) C(30) 2.384(9) yes 55501
C(28) C(31) 2.733(9) yes 55501
C(28) C(32) 2.304(8) yes 55501
C(28) H(22) 2.668(8) no 55501
C(28) H(28) 2.006(8) no 55501
C(28) H(29) 2.015(8) no 55501
C(28) H(30) 2.024(8) no 55501
C(28) H(31) 3.245(9) no 55501
C(28) H(33) 3.158(8) no 55501
C(29) O(9) 3.266(8) yes 55501
C(29) N(8) 2.380(8) yes 55501
C(29) C(27) 2.516(8) yes 55501
C(29) C(31) 2.388(9) yes 55501
C(29) C(32) 2.714(9) yes 55501
C(29) H(17) 3.354(9) no 55501
C(29) H(22) 3.466(8) no 55501
C(29) H(28) 2.928(8) no 55501
C(29) H(29) 2.622(8) no 55501
C(29) H(31) 2.041(9) no 55501
C(29) H(32) 3.254(9) no 55501
C(30) N(8) 2.772(8) yes 55501
C(30) C(28) 2.384(9) yes 55501
C(30) C(32) 2.386(9) yes 55501
C(30) H(17) 3.474(9) no 55501
C(30) H(30) 2.038(9) no 55501
C(30) H(32) 2.043(9) no 55501
C(30) H(33) 3.242(9) no 55501
C(31) N(8) 2.395(8) yes 55501
C(31) C(28) 2.733(9) yes 55501
C(31) C(29) 2.388(9) yes 55501
C(31) H(30) 3.250(9) no 55501
C(31) H(31) 2.040(9) no 55501
C(31) H(33) 2.033(9) no 55501
C(32) Cu(2) 3.055(6) yes 55501
C(32) N(10) 3.234(8) yes 55501
C(32) C(28) 2.304(8) yes 55501
C(32) C(29) 2.714(9) yes 55501
C(32) C(30) 2.386(9) yes 55501
C(32) H(31) 3.253(9) no 55501
C(32) H(32) 2.054(9) no 55501
C(33) Cu(2) 2.851(6) yes 55501
C(33) O(14) 3.143(8) yes 55501
C(33) N(7) 3.397(7) yes 55501
C(33) N(9) 2.410(7) yes 55501
C(33) C(21) 2.437(8) yes 55501
C(33) C(22) 3.112(8) yes 55501
C(33) C(27) 2.454(8) yes 55501
C(33) C(35) 2.536(8) yes 55501
C(33) H(22) 3.225(8) no 55501
C(33) H(23) 2.489(8) no 55501
C(33) H(28) 2.502(8) no 55501
C(33) H(29) 2.802(8) no 55501
C(33) H(36) 2.710(8) no 55501
C(33) H(41) 3.349(8) no 56501
C(34) Cu(2) 2.840(6) yes 55501
C(34) O(14) 3.436(7) yes 55501
C(34) O(15) 3.560(8) yes 55501
C(34) N(6) 2.465(7) yes 55501
C(34) N(11) 3.490(9) yes 55501
C(34) C(27) 3.212(8) yes 55501
C(34) C(36) 2.380(8) yes 55501
C(34) C(37) 2.714(8) yes 55501
C(34) C(38) 2.299(8) yes 55501
C(34) H(28) 2.881(7) no 55501
C(34) H(34) 2.033(8) no 55501
C(34) H(35) 2.038(8) no 55501
C(34) H(36) 2.039(8) no 55501
C(34) H(37) 3.244(8) no 55501
C(34) H(39) 3.155(8) no 55501
C(35) N(9) 2.388(8) yes 55501
C(35) C(33) 2.536(8) yes 55501
C(35) C(37) 2.383(9) yes 55501
C(35) C(38) 2.724(9) yes 55501
C(35) H(2) 3.206(8) no 65501
C(35) H(34) 2.907(8) no 55501
C(35) H(35) 2.656(8) no 55501
C(35) H(37) 2.040(8) no 55501
C(35) H(38) 3.246(9) no 55501
C(36) N(9) 2.766(8) yes 55501
C(36) C(34) 2.380(8) yes 55501
C(36) C(38) 2.376(9) yes 55501
C(36) H(2) 3.006(8) no 65501
C(36) H(36) 2.049(9) no 55501
C(36) H(38) 2.027(9) no 55501
C(36) H(39) 3.230(9) no 55501
C(37) N(9) 2.385(8) yes 55501
C(37) C(34) 2.714(8) yes 55501
C(37) C(35) 2.383(9) yes 55501
C(37) H(36) 3.249(9) no 55501
C(37) H(37) 2.028(9) no 55501
C(37) H(39) 2.022(9) no 55501
C(38) Cu(2) 3.032(6) yes 55501
C(38) O(15) 3.477(8) yes 55501
C(38) N(10) 3.236(8) yes 55501
C(38) N(11) 3.273(9) yes 55501
C(38) C(34) 2.299(8) yes 55501
C(38) C(35) 2.724(9) yes 55501
C(38) C(36) 2.376(9) yes 55501
C(38) H(37) 3.240(9) no 55501
C(38) H(38) 2.038(8) no 55501
C(39) Cu(2) 3.101(6) yes 55501
C(39) H(27) 3.420(8) no 55501
C(39) H(33) 3.043(9) no 55501
C(39) H(39) 3.106(8) no 55501
C(39) H(40) 1.980(9) no 55501
C(39) H(41) 1.971(9) no 55501
C(39) H(42) 1.976(8) no 55501
C(40) N(10) 2.574(8) yes 55501
C(41) N(8) 3.541(8) yes 55501
C(41) C(12) 3.524(9) yes 65501
C(41) H(12) 3.304(9) no 65501
C(41) H(28) 3.447(9) no 55501
C(42) N(11) 2.602(11) yes 55501
C(42) H(12) 3.353(10) no 65501
C(43) N(3) 3.480(8) yes 55501
C(43) N(7) 3.552(9) yes 55501
C(43) C(8) 3.539(9) yes 55501
C(43) H(8) 3.316(10) no 55501
C(43) H(22) 3.550(10) no 55501
C(44) N(12) 2.613(11) yes 55501
H(1) N(1) 2.012(7) no 55501
H(1) N(2) 3.142(7) no 55501
H(1) C(2) 2.006(8) no 55501
H(1) C(3) 2.617(8) no 55501
H(1) C(7) 2.817(8) no 55501
H(1) C(13) 2.509(8) no 55501
H(2) Cu(1) 3.120(5) no 55501
H(2) N(1) 2.017(7) no 55501
H(2) N(2) 2.785(7) no 55501
H(2) N(3) 2.976(7) no 55501
H(2) N(11) 3.148(9) no 45501
H(2) C(2) 2.010(8) no 55501
H(2) C(3) 2.950(8) no 55501
H(2) C(7) 2.469(8) no 55501
H(2) C(8) 2.667(8) no 55501
H(2) C(9) 3.432(9) no 55501
H(2) C(13) 3.237(8) no 55501
H(2) C(35) 3.206(8) no 45501
H(2) C(36) 3.006(8) no 45501
H(3) N(2) 3.229(8) no 55501
H(3) C(1) 2.708(8) no 55501
H(3) C(2) 2.039(8) no 55501
H(3) C(4) 2.028(10) no 55501
H(3) C(5) 3.229(9) no 55501
H(4) Cl(3) 3.035(7) no 45501
H(4) O(9) 2.619(8) no 45501
H(4) O(12) 2.521(9) no 45501
H(4) C(2) 3.247(8) no 55501
H(4) C(3) 2.027(9) no 55501
H(4) C(5) 2.017(9) no 55501
H(4) C(6) 3.245(9) no 55501
H(4) C(27) 3.445(9) no 45501
H(5) O(9) 3.144(8) no 45501
H(5) N(2) 3.237(8) no 55501
H(5) C(3) 3.233(9) no 55501
H(5) C(4) 2.025(10) no 55501
H(5) C(6) 2.063(8) no 55501
H(6) Cu(1) 3.158(6) no 55501
H(6) N(2) 1.963(7) no 55501
H(6) N(5) 2.849(8) no 55501
H(6) C(2) 3.153(8) no 55501
H(6) C(4) 3.233(9) no 55501
H(6) C(5) 2.045(9) no 55501
H(6) C(19) 3.288(8) no 55501
H(7) N(1) 2.012(7) no 55501
H(7) N(3) 3.145(8) no 55501
H(7) C(1) 2.525(8) no 55501
H(7) C(8) 2.028(8) no 55501
H(7) C(9) 2.621(9) no 55501
H(7) C(13) 2.806(8) no 55501
H(7) C(24) 3.502(8) no 55501
H(8) Cu(1) 3.079(6) no 55501
H(8) N(1) 2.003(7) no 55501
H(8) N(3) 2.799(7) no 55501
H(8) N(4) 3.095(8) no 55501
H(8) N(12) 2.750(9) no 55501
H(8) C(1) 3.242(8) no 55501
H(8) C(8) 2.025(8) no 55501
H(8) C(9) 2.947(9) no 55501
H(8) C(13) 2.512(8) no 55501
H(8) C(14) 2.759(8) no 55501
H(8) C(15) 3.567(9) no 55501
H(8) C(23) 3.010(8) no 55501
H(8) C(24) 3.312(9) no 55501
H(8) C(43) 3.316(10) no 55501
H(9) N(3) 3.244(7) no 55501
H(9) C(7) 2.703(9) no 55501
H(9) C(8) 2.017(8) no 55501
H(9) C(10) 2.047(9) no 55501
H(9) C(11) 3.251(9) no 55501
H(9) C(24) 3.214(9) no 55501
H(9) C(25) 3.498(9) no 55501
H(10) C(8) 3.215(9) no 55501
H(10) C(9) 2.036(10) no 55501
H(10) C(11) 2.021(10) no 55501
H(10) C(12) 3.245(9) no 55501
H(11) N(3) 3.239(8) no 55501
H(11) C(9) 3.252(10) no 55501
H(11) C(10) 2.029(10) no 55501
H(11) C(12) 2.061(9) no 55501
H(12) Cu(1) 3.141(6) no 55501
H(12) N(3) 1.961(8) no 55501
H(12) N(5) 2.777(8) no 55501
H(12) C(8) 3.154(8) no 55501
H(12) C(10) 3.234(9) no 55501
H(12) C(11) 2.041(9) no 55501
H(12) C(19) 3.151(9) no 55501
H(12) C(41) 3.304(9) no 45501
H(12) C(42) 3.353(10) no 45501
H(13) O(3) 3.597(7) no 55501
H(13) O(5) 2.649(8) no 55501
H(13) N(1) 1.996(7) no 55501
H(13) N(4) 3.130(7) no 55501
H(13) C(1) 2.822(8) no 55501
H(13) C(7) 2.519(8) no 55501
H(13) C(14) 2.024(8) no 55501
H(13) C(15) 2.640(8) no 55501
H(14) Cu(1) 3.127(6) no 55501
H(14) Cl(1) 3.192(6) no 55501
H(14) O(1) 2.640(8) no 55501
H(14) O(3) 2.668(7) no 55501
H(14) N(1) 1.998(7) no 55501
H(14) N(2) 3.108(7) no 55501
H(14) N(4) 2.790(7) no 55501
H(14) C(1) 2.471(8) no 55501
H(14) C(2) 2.702(8) no 55501
H(14) C(3) 3.483(8) no 55501
H(14) C(7) 3.246(8) no 55501
H(14) C(14) 2.024(8) no 55501
H(14) C(15) 2.966(8) no 55501
H(15) Cl(2) 3.265(7) no 55501
H(15) O(3) 3.416(8) no 55501
H(15) O(5) 2.906(9) no 55501
H(15) O(6) 2.583(9) no 55501
H(15) N(4) 3.234(8) no 55501
H(15) C(13) 2.736(8) no 55501
H(15) C(14) 2.056(9) no 55501
H(15) C(16) 2.043(10) no 55501
H(15) C(17) 3.256(10) no 55501
H(16) Cl(3) 3.065(7) no 55501
H(16) O(9) 2.689(8) no 55501
H(16) O(10) 3.386(9) no 55501
H(16) O(11) 2.560(9) no 55501
H(16) C(14) 3.242(9) no 55501
H(16) C(15) 2.031(9) no 55501
H(16) C(17) 2.014(10) no 55501
H(16) C(18) 3.223(9) no 55501
H(17) N(4) 3.239(8) no 55501
H(17) C(15) 3.257(10) no 55501
H(17) C(16) 2.034(10) no 55501
H(17) C(18) 2.044(9) no 55501
H(17) C(29) 3.354(9) no 55501
H(17) C(30) 3.474(9) no 55501
H(18) Cu(1) 3.115(6) no 55501
H(18) N(4) 1.981(8) no 55501
H(18) N(5) 2.724(8) no 55501
H(18) N(12) 3.506(9) no 55501
H(18) C(14) 3.152(9) no 55501
H(18) C(16) 3.220(9) no 55501
H(18) C(17) 2.026(9) no 55501
H(18) C(19) 3.064(9) no 55501
H(19) N(5) 3.039(8) no 55501
H(19) C(19) 1.984(9) no 55501
H(20) N(5) 3.032(8) no 55501
H(20) C(19) 1.987(9) no 55501
H(21) N(5) 3.031(8) no 55501
H(21) C(19) 1.985(8) no 55501
H(22) Cu(2) 3.140(6) no 55501
H(22) N(6) 2.007(7) no 55501
H(22) N(7) 2.821(7) no 55501
H(22) N(8) 3.004(7) no 55501
H(22) N(12) 2.649(9) no 55501
H(22) C(15) 3.507(9) no 55501
H(22) C(16) 3.380(9) no 55501
H(22) C(22) 2.031(8) no 55501
H(22) C(23) 2.962(8) no 55501
H(22) C(27) 2.445(8) no 55501
H(22) C(28) 2.668(8) no 55501
H(22) C(29) 3.466(8) no 55501
H(22) C(33) 3.225(8) no 55501
H(22) C(43) 3.550(10) no 55501
H(23) Cl(2) 3.407(6) no 55501
H(23) O(6) 3.438(8) no 55501
H(23) O(7) 2.581(7) no 55501
H(23) N(6) 2.008(7) no 55501
H(23) N(7) 3.152(7) no 55501
H(23) C(22) 2.025(8) no 55501
H(23) C(23) 2.650(8) no 55501
H(23) C(27) 2.817(8) no 55501
H(23) C(33) 2.489(8) no 55501
H(24) Cl(2) 3.228(7) no 55501
H(24) O(5) 2.660(8) no 55501
H(24) O(7) 2.705(8) no 55501
H(24) N(7) 3.227(8) no 55501
H(24) C(7) 3.529(8) no 55501
H(24) C(21) 2.726(8) no 55501
H(24) C(22) 2.034(8) no 55501
H(24) C(24) 2.029(9) no 55501
H(24) C(25) 3.226(9) no 55501
H(25) C(22) 3.249(8) no 55501
H(25) C(23) 2.029(8) no 55501
H(25) C(25) 2.026(9) no 55501
H(25) C(26) 3.226(9) no 55501
H(26) O(13) 3.562(8) no 55501
H(26) N(7) 3.217(7) no 55501
H(26) C(23) 3.223(9) no 55501
H(26) C(24) 2.021(10) no 55501
H(26) C(26) 2.017(8) no 55501
H(27) Cu(2) 3.204(6) no 55501
H(27) N(7) 1.980(8) no 55501
H(27) N(10) 2.919(8) no 55501
H(27) C(22) 3.165(8) no 55501
H(27) C(24) 3.218(9) no 55501
H(27) C(25) 2.006(9) no 55501
H(27) C(39) 3.420(8) no 55501
H(28) Cu(2) 3.073(6) no 55501
H(28) N(6) 1.994(7) no 55501
H(28) N(8) 2.794(7) no 55501
H(28) N(9) 3.190(7) no 55501
H(28) N(11) 2.694(9) no 55501
H(28) C(3) 3.147(8) no 65501
H(28) C(4) 2.942(9) no 65501
H(28) C(5) 3.391(8) no 65501
H(28) C(21) 3.227(8) no 55501
H(28) C(28) 2.006(8) no 55501
H(28) C(29) 2.928(8) no 55501
H(28) C(33) 2.502(8) no 55501
H(28) C(34) 2.881(7) no 55501
H(28) C(41) 3.447(9) no 55501
H(29) O(9) 2.837(8) no 55501
H(29) N(6) 2.006(7) no 55501
H(29) N(8) 3.140(7) no 55501
H(29) C(4) 3.324(8) no 65501
H(29) C(21) 2.511(8) no 55501
H(29) C(28) 2.015(8) no 55501
H(29) C(29) 2.622(8) no 55501
H(29) C(33) 2.802(8) no 55501
H(30) O(9) 2.370(8) no 55501
H(30) N(8) 3.231(8) no 55501
H(30) C(5) 3.588(8) no 65501
H(30) C(27) 2.698(8) no 55501
H(30) C(28) 2.024(8) no 55501
H(30) C(30) 2.038(9) no 55501
H(30) C(31) 3.250(9) no 55501
H(31) C(28) 3.245(9) no 55501
H(31) C(29) 2.041(9) no 55501
H(31) C(31) 2.040(9) no 55501
H(31) C(32) 3.253(9) no 55501
H(32) N(8) 3.245(8) no 55501
H(32) C(29) 3.254(9) no 55501
H(32) C(30) 2.043(9) no 55501
H(32) C(32) 2.054(9) no 55501
H(33) Cu(2) 3.150(6) no 55501
H(33) N(8) 1.968(7) no 55501
H(33) N(10) 2.754(8) no 55501
H(33) C(28) 3.158(8) no 55501
H(33) C(30) 3.242(9) no 55501
H(33) C(31) 2.033(9) no 55501
H(33) C(39) 3.043(9) no 55501
H(34) Cu(2) 3.210(6) no 55501
H(34) Cl(4) 3.506(6) no 55501
H(34) O(7) 3.378(7) no 55501
H(34) O(14) 2.287(8) no 55501
H(34) N(6) 1.996(7) no 55501
H(34) N(7) 3.173(7) no 55501
H(34) N(9) 2.849(7) no 55501
H(34) C(21) 2.431(8) no 55501
H(34) C(22) 2.747(8) no 55501
H(34) C(23) 3.545(8) no 55501
H(34) C(27) 3.221(8) no 55501
H(34) C(34) 2.033(8) no 55501
H(34) C(35) 2.907(8) no 55501
H(35) N(6) 1.996(7) no 55501
H(35) N(9) 3.136(7) no 55501
H(35) C(21) 2.849(8) no 55501
H(35) C(27) 2.482(8) no 55501
H(35) C(34) 2.038(8) no 55501
H(35) C(35) 2.656(8) no 55501
H(35) C(40) 2.980(8) no 56501
H(36) N(9) 3.237(8) no 55501
H(36) C(33) 2.710(8) no 55501
H(36) C(34) 2.039(8) no 55501
H(36) C(36) 2.049(9) no 55501
H(36) C(37) 3.249(9) no 55501
H(37) C(34) 3.244(8) no 55501
H(37) C(35) 2.040(8) no 55501
H(37) C(37) 2.028(9) no 55501
H(37) C(38) 3.240(9) no 55501
H(38) N(9) 3.236(8) no 55501
H(38) C(9) 3.284(9) no 65501
H(38) C(10) 3.178(9) no 65501
H(38) C(35) 3.246(9) no 55501
H(38) C(36) 2.027(9) no 55501
H(38) C(38) 2.038(8) no 55501
H(39) Cu(2) 3.128(6) no 55501
H(39) N(9) 1.982(8) no 55501
H(39) N(10) 2.734(8) no 55501
H(39) N(11) 3.527(9) no 55501
H(39) C(34) 3.155(8) no 55501
H(39) C(36) 3.230(9) no 55501
H(39) C(37) 2.022(9) no 55501
H(39) C(39) 3.106(8) no 55501
H(40) N(10) 3.030(8) no 55501
H(40) C(39) 1.980(9) no 55501
H(41) N(10) 3.021(8) no 55501
H(41) C(39) 1.971(9) no 55501
H(42) N(10) 3.027(8) no 55501
H(42) C(39) 1.976(8) no 55501
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_publ_flag
N(2) Cu(1) N(1) C(1) -25.6(3) yes
N(2) Cu(1) N(1) C(7) -144.0(3) yes
N(2) Cu(1) N(1) C(13) 94.5(3) yes
N(3) Cu(1) N(1) C(1) 89.2(3) yes
N(3) Cu(1) N(1) C(7) -29.2(3) yes
N(3) Cu(1) N(1) C(13) -150.7(3) yes
N(4) Cu(1) N(1) C(1) -145.2(3) yes
N(4) Cu(1) N(1) C(7) 96.4(3) yes
N(4) Cu(1) N(1) C(13) -25.1(3) yes
N(1) Cu(1) N(2) C(2) 7.7(4) yes
N(1) Cu(1) N(2) C(6) -167.3(5) yes
N(3) Cu(1) N(2) C(2) -70.3(4) yes
N(3) Cu(1) N(2) C(6) 114.7(5) yes
N(4) Cu(1) N(2) C(2) 85.1(4) yes
N(4) Cu(1) N(2) C(6) -89.9(5) yes
N(5) Cu(1) N(2) C(2) -171.3(4) yes
N(5) Cu(1) N(2) C(6) 13.8(5) yes
N(1) Cu(1) N(3) C(8) 13.5(3) yes
N(1) Cu(1) N(3) C(12) -160.5(5) yes
N(2) Cu(1) N(3) C(8) 92.0(4) yes
N(2) Cu(1) N(3) C(12) -82.0(5) yes
N(4) Cu(1) N(3) C(8) -61.8(4) yes
N(4) Cu(1) N(3) C(12) 124.2(4) yes
N(5) Cu(1) N(3) C(8) -165.3(3) yes
N(5) Cu(1) N(3) C(12) 20.7(5) yes
N(1) Cu(1) N(4) C(14) 8.0(4) yes
N(1) Cu(1) N(4) C(18) -163.1(5) yes
N(2) Cu(1) N(4) C(14) -69.5(4) yes
N(2) Cu(1) N(4) C(18) 119.4(5) yes
N(3) Cu(1) N(4) C(14) 83.1(4) yes
N(3) Cu(1) N(4) C(18) -88.0(5) yes
N(5) Cu(1) N(4) C(14) -174.1(4) yes
N(5) Cu(1) N(4) C(18) 14.8(5) yes
N(7) Cu(2) N(6) C(21) 25.9(3) yes
N(7) Cu(2) N(6) C(27) 144.2(3) yes
N(7) Cu(2) N(6) C(33) -94.5(3) yes
N(8) Cu(2) N(6) C(21) -89.6(3) yes
N(8) Cu(2) N(6) C(27) 28.7(3) yes
N(8) Cu(2) N(6) C(33) 150.1(3) yes
N(9) Cu(2) N(6) C(21) 141.3(3) yes
N(9) Cu(2) N(6) C(27) -100.3(3) yes
N(9) Cu(2) N(6) C(33) 21.0(3) yes
N(6) Cu(2) N(7) C(22) -9.3(4) yes
N(6) Cu(2) N(7) C(26) 165.7(5) yes
N(8) Cu(2) N(7) C(22) 68.7(4) yes
N(8) Cu(2) N(7) C(26) -116.4(5) yes
N(9) Cu(2) N(7) C(22) -88.4(4) yes
N(9) Cu(2) N(7) C(26) 86.6(5) yes
N(10) Cu(2) N(7) C(22) 169.0(4) yes
N(10) Cu(2) N(7) C(26) -16.1(5) yes
N(6) Cu(2) N(8) C(28) -13.5(3) yes
N(6) Cu(2) N(8) C(32) 162.4(5) yes
N(7) Cu(2) N(8) C(28) -91.6(4) yes
N(7) Cu(2) N(8) C(32) 84.3(5) yes
N(9) Cu(2) N(8) C(28) 61.9(4) yes
N(9) Cu(2) N(8) C(32) -122.2(4) yes
N(10) Cu(2) N(8) C(28) 165.7(3) yes
N(10) Cu(2) N(8) C(32) -18.4(5) yes
N(6) Cu(2) N(9) C(34) -7.2(4) yes
N(6) Cu(2) N(9) C(38) 167.0(5) yes
N(7) Cu(2) N(9) C(34) 71.4(4) yes
N(7) Cu(2) N(9) C(38) -114.4(4) yes
N(8) Cu(2) N(9) C(34) -82.0(4) yes
N(8) Cu(2) N(9) C(38) 92.1(5) yes
N(10) Cu(2) N(9) C(34) 175.1(4) yes
N(10) Cu(2) N(9) C(38) -10.7(5) yes
Cu(1) N(1) C(1) C(2) 38.7(5) yes
Cu(1) N(1) C(1) H(1) 158.4(6) no
Cu(1) N(1) C(1) H(2) -81.6(6) no
C(7) N(1) C(1) C(2) 154.8(4) yes
C(7) N(1) C(1) H(1) -85.6(7) no
C(7) N(1) C(1) H(2) 34.4(7) no
C(13) N(1) C(1) C(2) -78.8(6) yes
C(13) N(1) C(1) H(1) 40.8(7) no
C(13) N(1) C(1) H(2) 160.8(6) no
Cu(1) N(1) C(7) C(8) 40.4(5) yes
Cu(1) N(1) C(7) H(7) 161.0(6) no
Cu(1) N(1) C(7) H(8) -79.3(7) no
C(1) N(1) C(7) C(8) -75.8(5) yes
C(1) N(1) C(7) H(7) 44.8(7) no
C(1) N(1) C(7) H(8) 164.5(6) no
C(13) N(1) C(7) C(8) 158.5(4) yes
C(13) N(1) C(7) H(7) -80.9(7) no
C(13) N(1) C(7) H(8) 38.8(7) no
Cu(1) N(1) C(13) C(14) 37.0(5) yes
Cu(1) N(1) C(13) H(13) 157.0(6) no
Cu(1) N(1) C(13) H(14) -83.1(6) no
C(1) N(1) C(13) C(14) 154.3(4) yes
C(1) N(1) C(13) H(13) -85.7(7) no
C(1) N(1) C(13) H(14) 34.2(7) no
C(7) N(1) C(13) C(14) -80.6(5) yes
C(7) N(1) C(13) H(13) 39.4(7) no
C(7) N(1) C(13) H(14) 159.3(6) no
Cu(1) N(2) C(2) C(1) 13.3(6) yes
Cu(1) N(2) C(2) C(3) -171.1(5) yes
C(6) N(2) C(2) C(1) -171.2(5) yes
C(6) N(2) C(2) C(3) 4.4(8) yes
Cu(1) N(2) C(6) C(5) 172.3(5) yes
Cu(1) N(2) C(6) H(6) -7.4(10) no
C(2) N(2) C(6) C(5) -2.3(8) yes
C(2) N(2) C(6) H(6) 178.0(7) no
Cu(1) N(3) C(8) C(7) 6.3(6) yes
Cu(1) N(3) C(8) C(9) -174.2(5) yes
C(12) N(3) C(8) C(7) -179.1(4) yes
C(12) N(3) C(8) C(9) 0.4(8) yes
Cu(1) N(3) C(12) C(11) 173.9(5) yes
Cu(1) N(3) C(12) H(12) -6.5(9) no
C(8) N(3) C(12) C(11) 0.2(8) yes
C(8) N(3) C(12) H(12) 179.7(36) no
Cu(1) N(4) C(14) C(13) 11.6(6) yes
Cu(1) N(4) C(14) C(15) -171.2(5) yes
C(18) N(4) C(14) C(13) -176.6(5) yes
C(18) N(4) C(14) C(15) 0.7(9) yes
Cu(1) N(4) C(18) C(17) 171.9(5) yes
Cu(1) N(4) C(18) H(18) -8.3(10) no
C(14) N(4) C(18) C(17) 1.3(9) yes
C(14) N(4) C(18) H(18) -178.9(7) no
Cu(2) N(6) C(21) C(22) -37.8(5) yes
Cu(2) N(6) C(21) H(22) 82.6(6) no
Cu(2) N(6) C(21) H(23) -157.5(6) no
C(27) N(6) C(21) C(22) -153.2(4) yes
C(27) N(6) C(21) H(22) -32.8(7) no
C(27) N(6) C(21) H(23) 87.0(7) no
C(33) N(6) C(21) C(22) 80.8(5) yes
C(33) N(6) C(21) H(22) -158.8(6) no
C(33) N(6) C(21) H(23) -39.0(7) no
Cu(2) N(6) C(27) C(28) -39.5(5) yes
Cu(2) N(6) C(27) H(28) 79.8(6) no
Cu(2) N(6) C(27) H(29) -160.5(6) no
C(21) N(6) C(27) C(28) 76.9(5) yes
C(21) N(6) C(27) H(28) -163.8(6) no
C(21) N(6) C(27) H(29) -44.2(7) no
C(33) N(6) C(27) C(28) -158.0(4) yes
C(33) N(6) C(27) H(28) -38.7(7) no
C(33) N(6) C(27) H(29) 80.9(7) no
Cu(2) N(6) C(33) C(34) -30.6(5) yes
Cu(2) N(6) C(33) H(34) 89.4(6) no
Cu(2) N(6) C(33) H(35) -151.1(5) no
C(21) N(6) C(33) C(34) -148.7(4) yes
C(21) N(6) C(33) H(34) -28.7(7) no
C(21) N(6) C(33) H(35) 90.8(6) no
C(27) N(6) C(33) C(34) 86.6(5) yes
C(27) N(6) C(33) H(34) -153.4(6) no
C(27) N(6) C(33) H(35) -33.9(7) no
Cu(2) N(7) C(22) C(21) -10.1(6) yes
Cu(2) N(7) C(22) C(23) 173.6(5) yes
C(26) N(7) C(22) C(21) 174.3(5) yes
C(26) N(7) C(22) C(23) -1.9(8) yes
Cu(2) N(7) C(26) C(25) -173.8(5) yes
Cu(2) N(7) C(26) H(27) 5.8(10) no
C(22) N(7) C(26) C(25) 0.9(8) yes
C(22) N(7) C(26) H(27) -179.6(7) no
Cu(2) N(8) C(28) C(27) -5.9(6) yes
Cu(2) N(8) C(28) C(29) 176.3(5) yes
C(32) N(8) C(28) C(27) 177.8(4) yes
C(32) N(8) C(28) C(29) -0.0(8) yes
Cu(2) N(8) C(32) C(31) -176.7(5) yes
Cu(2) N(8) C(32) H(33) 3.2(9) no
C(28) N(8) C(32) C(31) -1.0(8) yes
C(28) N(8) C(32) H(33) 178.9(6) no
Cu(2) N(9) C(34) C(33) -8.8(6) yes
Cu(2) N(9) C(34) C(35) 175.1(4) yes
C(38) N(9) C(34) C(33) 176.5(4) yes
C(38) N(9) C(34) C(35) 0.4(8) yes
Cu(2) N(9) C(38) C(37) -175.0(5) yes
Cu(2) N(9) C(38) H(39) 5.1(9) no
C(34) N(9) C(38) C(37) -1.1(8) yes
C(34) N(9) C(38) H(39) 179.1(6) no
N(1) C(1) C(2) N(2) -35.2(7) yes
N(1) C(1) C(2) C(3) 149.3(6) yes
H(1) C(1) C(2) N(2) -154.8(6) no
H(1) C(1) C(2) C(3) 29.6(9) no
H(2) C(1) C(2) N(2) 85.1(7) no
H(2) C(1) C(2) C(3) -90.4(8) no
N(2) C(2) C(3) C(4) -2.9(9) yes
N(2) C(2) C(3) H(3) 177.1(7) no
C(1) C(2) C(3) C(4) 172.4(6) yes
C(1) C(2) C(3) H(3) -7.6(10) no
C(2) C(3) C(4) C(5) -0.8(9) yes
C(2) C(3) C(4) H(4) 179.4(8) no
H(3) C(3) C(4) C(5) 179.2(7) no
H(3) C(3) C(4) H(4) -0.6(12) no
C(3) C(4) C(5) C(6) 2.7(9) yes
C(3) C(4) C(5) H(5) -177.4(8) no
H(4) C(4) C(5) C(6) -177.4(8) no
H(4) C(4) C(5) H(5) 2.4(13) no
C(4) C(5) C(6) N(2) -1.3(9) yes
C(4) C(5) C(6) H(6) 178.4(7) no
H(5) C(5) C(6) N(2) 178.9(7) no
H(5) C(5) C(6) H(6) -1.4(12) no
N(1) C(7) C(8) N(3) -31.3(6) yes
N(1) C(7) C(8) C(9) 149.2(6) yes
H(7) C(7) C(8) N(3) -152.0(6) no
H(7) C(7) C(8) C(9) 28.5(9) no
H(8) C(7) C(8) N(3) 88.2(7) no
H(8) C(7) C(8) C(9) -91.3(8) no
N(3) C(8) C(9) C(10) -0.1(9) yes
N(3) C(8) C(9) H(9) -179.9(62) no
C(7) C(8) C(9) C(10) 179.3(6) yes
C(7) C(8) C(9) H(9) -0.4(11) no
C(8) C(9) C(10) C(11) -0.8(9) yes
C(8) C(9) C(10) H(10) 178.6(8) no
H(9) C(9) C(10) C(11) 179.0(8) no
H(9) C(9) C(10) H(10) -1.6(12) no
C(9) C(10) C(11) C(12) 1.3(10) yes
C(9) C(10) C(11) H(11) -178.4(8) no
H(10) C(10) C(11) C(12) -178.1(8) no
H(10) C(10) C(11) H(11) 2.2(13) no
C(10) C(11) C(12) N(3) -1.1(9) yes
C(10) C(11) C(12) H(12) 179.4(7) no
H(11) C(11) C(12) N(3) 178.7(7) no
H(11) C(11) C(12) H(12) -0.8(12) no
N(1) C(13) C(14) N(4) -32.9(7) yes
N(1) C(13) C(14) C(15) 149.9(6) yes
H(13) C(13) C(14) N(4) -152.8(6) no
H(13) C(13) C(14) C(15) 30.0(9) no
H(14) C(13) C(14) N(4) 87.2(7) no
H(14) C(13) C(14) C(15) -90.1(8) no
N(4) C(14) C(15) C(16) -1.5(10) yes
N(4) C(14) C(15) H(15) 178.3(8) no
C(13) C(14) C(15) C(16) 175.5(6) yes
C(13) C(14) C(15) H(15) -4.6(11) no
C(14) C(15) C(16) C(17) 0.4(10) yes
C(14) C(15) C(16) H(16) -179.8(72) no
H(15) C(15) C(16) C(17) -179.4(8) no
H(15) C(15) C(16) H(16) 0.3(14) no
C(15) C(16) C(17) C(18) 1.4(11) yes
C(15) C(16) C(17) H(17) -178.4(9) no
H(16) C(16) C(17) C(18) -178.4(8) no
H(16) C(16) C(17) H(17) 1.8(14) no
C(16) C(17) C(18) N(4) -2.3(10) yes
C(16) C(17) C(18) H(18) 177.9(8) no
H(17) C(17) C(18) N(4) 177.5(8) no
H(17) C(17) C(18) H(18) -2.3(13) no
N(6) C(21) C(22) N(7) 32.4(7) yes
N(6) C(21) C(22) C(23) -151.4(6) yes
H(22) C(21) C(22) N(7) -87.8(7) no
H(22) C(21) C(22) C(23) 88.3(8) no
H(23) C(21) C(22) N(7) 152.5(6) no
H(23) C(21) C(22) C(23) -31.4(9) no
N(7) C(22) C(23) C(24) 1.8(9) yes
N(7) C(22) C(23) H(24) -179.0(7) no
C(21) C(22) C(23) C(24) -174.1(5) yes
C(21) C(22) C(23) H(24) 5.1(10) no
C(22) C(23) C(24) C(25) -0.7(9) yes
C(22) C(23) C(24) H(25) 179.6(7) no
H(24) C(23) C(24) C(25) -179.8(72) no
H(24) C(23) C(24) H(25) 0.5(12) no
C(23) C(24) C(25) C(26) -0.4(9) yes
C(23) C(24) C(25) H(26) -180.0(88) no
H(25) C(24) C(25) C(26) 179.3(7) no
H(25) C(24) C(25) H(26) -0.3(12) no
C(24) C(25) C(26) N(7) 0.3(9) yes
C(24) C(25) C(26) H(27) -179.3(7) no
H(26) C(25) C(26) N(7) 179.9(88) no
H(26) C(25) C(26) H(27) 0.3(12) no
N(6) C(27) C(28) N(8) 30.9(7) yes
N(6) C(27) C(28) C(29) -151.3(5) yes
H(28) C(27) C(28) N(8) -88.4(7) no
H(28) C(27) C(28) C(29) 89.4(8) no
H(29) C(27) C(28) N(8) 152.1(6) no
H(29) C(27) C(28) C(29) -30.2(8) no
N(8) C(28) C(29) C(30) 1.0(9) yes
N(8) C(28) C(29) H(30) -179.8(51) no
C(27) C(28) C(29) C(30) -176.6(5) yes
C(27) C(28) C(29) H(30) 2.5(10) no
C(28) C(29) C(30) C(31) -1.0(9) yes
C(28) C(29) C(30) H(31) 179.8(51) no
H(30) C(29) C(30) C(31) 179.9(51) no
H(30) C(29) C(30) H(31) 0.7(12) no
C(29) C(30) C(31) C(32) 0.0(9) yes
C(29) C(30) C(31) H(32) 179.7(51) no
H(31) C(30) C(31) C(32) 179.2(8) no
H(31) C(30) C(31) H(32) -1.1(13) no
C(30) C(31) C(32) N(8) 1.0(9) yes
C(30) C(31) C(32) H(33) -178.9(7) no
H(32) C(31) C(32) N(8) -178.7(7) no
H(32) C(31) C(32) H(33) 1.4(11) no
N(6) C(33) C(34) N(9) 26.8(7) yes
N(6) C(33) C(34) C(35) -157.1(5) yes
H(34) C(33) C(34) N(9) -93.4(7) no
H(34) C(33) C(34) C(35) 82.8(8) no
H(35) C(33) C(34) N(9) 147.1(6) no
H(35) C(33) C(34) C(35) -36.7(9) no
N(9) C(34) C(35) C(36) -0.4(9) yes
N(9) C(34) C(35) H(36) 179.9(72) no
C(33) C(34) C(35) C(36) -176.3(5) yes
C(33) C(34) C(35) H(36) 4.1(10) no
C(34) C(35) C(36) C(37) 1.1(9) yes
C(34) C(35) C(36) H(37) -178.5(7) no
H(36) C(35) C(36) C(37) -179.2(7) no
H(36) C(35) C(36) H(37) 1.2(12) no
C(35) C(36) C(37) C(38) -1.8(9) yes
C(35) C(36) C(37) H(38) 177.9(7) no
H(37) C(36) C(37) C(38) 177.8(7) no
H(37) C(36) C(37) H(38) -2.5(12) no
C(36) C(37) C(38) N(9) 1.8(9) yes
C(36) C(37) C(38) H(39) -178.3(7) no
H(38) C(37) C(38) N(9) -177.9(7) no
H(38) C(37) C(38) H(39) 2.0(11) no
