#------------------------------------------------------------------------------
#$Date: 2018-09-02 04:17:40 +0300 (Sun, 02 Sep 2018) $
#$Revision: 210345 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/32/07/4320710.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_4320710
loop_
_publ_author_name
'Osako, Takao'
'Tachi, Yoshimitsu'
'Taki, Masayasu'
'Fukuzumi, Shunichi'
'Itoh, Shinobu'
_publ_section_title
;
 Modulation of Coordination Chemistry in Copper(I) Complexes Supported by
 Bis[2-(2-pyridyl)ethyl]amine-Based Tridentate Ligands
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6604
_journal_page_last               6609
_journal_paper_doi               10.1021/ic010625d
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C26 H32 Cl Cu N4 O4 '
_chemical_formula_sum            'C26 H32 Cl Cu N4 O4'
_chemical_formula_weight         563.56
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_cell_angle_alpha                106.494(2)
_cell_angle_beta                 106.108(5)
_cell_angle_gamma                99.266(3)
_cell_formula_units_Z            2
_cell_length_a                   11.956(1)
_cell_length_b                   12.073(1)
_cell_length_c                   10.379(1)
_cell_measurement_reflns_used    7959
_cell_measurement_temperature    158.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.2
_cell_volume                     1332.5(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 2.00'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9810
_diffrn_measured_fraction_theta_max 0.9810
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9468
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
     Higashi, T. (1995). Program for Absorption Correction.
     Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.405
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.53
_refine_diff_density_min         -1.27
_refine_ls_extinction_coef       -226.4(3)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     714
_refine_ls_number_reflns         4862
_refine_ls_R_factor_gt           0.0420
_refine_ls_shift/su_max          2.0530
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.005Fo² + 1.000σ²(Fo)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0640
_reflns_number_gt                4708
_reflns_number_total             4201
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic010625d_1.cif
_cod_data_source_block           '_[CuI(L2)oCH3CN]ClO4(2oCH3CN)'
_cod_original_sg_symbol_H-M      'P 1 '
_cod_original_formula_sum        'C52 H64 Cl2 Cu2 N8 O8 '
_cod_database_code               4320710
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2195(1) 1.0322(1) 0.4073(1) 0.0211(2) Uani 1.00 1 d . . .
Cu2 Cu 0.4812(1) 0.5096(1) 0.3214(1) 0.0222(2) Uani 1.00 1 d . . .
Cl1 Cl -0.2827(2) 1.0107(2) 0.1807(2) 0.0261(5) Uani 1.00 1 d . . .
Cl2 Cl 0.9826(2) 0.5316(2) 0.5516(3) 0.0318(5) Uani 1.00 1 d . . .
O1 O -0.2924(8) 0.9943(8) 0.3094(7) 0.056(2) Uani 1.00 1 d . . .
O2 O -0.2823(7) 1.1330(6) 0.1927(9) 0.056(2) Uani 1.00 1 d . . .
O3 O -0.1716(7) 0.9962(7) 0.164(1) 0.063(2) Uani 1.00 1 d . . .
O4 O -0.3861(7) 0.9307(6) 0.0615(7) 0.054(2) Uani 1.00 1 d . . .
O5 O 1.0854(8) 0.6037(9) 0.668(1) 0.074(3) Uani 1.00 1 d . . .
O6 O 0.9894(6) 0.5504(5) 0.4267(7) 0.047(2) Uani 1.00 1 d . . .
O7 O 0.8780(7) 0.5579(9) 0.578(1) 0.063(3) Uani 1.00 1 d . . .
O8 O 0.9904(7) 0.4118(7) 0.5439(8) 0.052(2) Uani 1.00 1 d . . .
N1 N 0.1136(6) 0.8779(6) 0.4353(7) 0.024(2) Uani 1.00 1 d . . .
N2 N 0.3613(6) 1.0884(6) 0.5966(7) 0.021(2) Uani 1.00 1 d . . .
N3 N 0.2329(5) 0.9394(5) 0.2205(7) 0.022(1) Uani 1.00 1 d . . .
N4 N 0.1256(7) 1.1372(6) 0.3508(8) 0.035(2) Uani 1.00 1 d . . .
N5 N 0.5861(5) 0.6604(6) 0.2979(8) 0.023(2) Uani 1.00 1 d . . .
N6 N 0.3438(6) 0.4581(5) 0.1376(8) 0.023(2) Uani 1.00 1 d . . .
N7 N 0.4703(6) 0.6033(6) 0.5236(7) 0.023(2) Uani 1.00 1 d . . .
N8 N 0.5770(5) 0.4022(6) 0.3881(7) 0.022(1) Uani 1.00 1 d . . .
C1 C 0.3809(9) 1.2971(8) 0.630(1) 0.046(2) Uani 1.00 1 d . . .
C2 C 0.4102(7) 1.1983(8) 0.6802(9) 0.030(2) Uani 1.00 1 d . . .
C3 C 0.4984(9) 1.2292(9) 0.816(1) 0.046(3) Uani 1.00 1 d . . .
C4 C 0.5299(8) 1.1432(9) 0.8653(9) 0.044(2) Uani 1.00 1 d . . .
C5 C 0.4749(9) 1.024(1) 0.782(1) 0.034(2) Uani 1.00 1 d . . .
C6 C 0.3917(8) 0.9999(7) 0.648(1) 0.032(2) Uani 1.00 1 d . . .
C7 C 0.3263(7) 0.8730(7) 0.5503(9) 0.025(2) Uani 1.00 1 d . . .
C8 C 0.1953(7) 0.8434(6) 0.5427(8) 0.024(2) Uani 1.00 1 d . . .
C9 C 0.4339(7) 1.0561(7) 0.285(1) 0.029(2) Uani 1.00 1 d . . .
C10 C 0.3266(7) 0.9680(7) 0.1787(8) 0.022(2) Uani 1.00 1 d . . .
C11 C 0.3241(8) 0.9174(7) 0.0350(9) 0.029(2) Uani 1.00 1 d . . .
C12 C 0.2266(8) 0.8410(7) -0.0604(9) 0.033(2) Uani 1.00 1 d . . .
C13 C 0.1272(7) 0.8025(7) -0.0260(8) 0.026(2) Uani 1.00 1 d . . .
C14 C 0.1311(7) 0.8537(7) 0.1200(9) 0.025(2) Uani 1.00 1 d . . .
C15 C 0.0321(6) 0.8201(6) 0.1657(7) 0.021(2) Uani 1.00 1 d . . .
C16 C 0.0701(6) 0.7805(5) 0.2981(7) 0.017(1) Uani 1.00 1 d . . .
C17 C 0.0084(6) 0.9052(6) 0.4767(8) 0.025(2) Uani 1.00 1 d . . .
C18 C 0.0457(8) 1.0273(7) 0.5991(9) 0.032(2) Uani 1.00 1 d . . .
C19 C -0.0382(8) 1.0338(8) 0.687(1) 0.035(2) Uani 1.00 1 d . . .
C20 C -0.132(1) 1.085(1) 0.657(1) 0.054(3) Uani 1.00 1 d . . .
C21 C -0.2130(9) 1.089(1) 0.736(1) 0.051(3) Uani 1.00 1 d . . .
C22 C -0.186(1) 1.044(1) 0.851(1) 0.052(3) Uani 1.00 1 d . . .
C23 C -0.0978(7) 0.9968(8) 0.8827(9) 0.031(2) Uani 1.00 1 d . . .
C24 C -0.0190(7) 0.9868(7) 0.7982(8) 0.024(2) Uani 1.00 1 d . . .
C25 C 0.0680(7) 1.1943(6) 0.2917(9) 0.026(2) Uani 1.00 1 d . . .
C26 C -0.0051(7) 1.2576(6) 0.2210(8) 0.028(2) Uani 1.00 1 d . . .
C27 C 0.3249(9) 0.2458(7) 0.115(1) 0.036(2) Uani 1.00 1 d . . .
C28 C 0.2845(7) 0.3381(6) 0.0533(9) 0.026(2) Uani 1.00 1 d . . .
C29 C 0.2008(8) 0.3095(8) -0.083(1) 0.030(2) Uani 1.00 1 d . . .
C30 C 0.1711(8) 0.3994(8) -0.1346(9) 0.034(2) Uani 1.00 1 d . . .
C31 C 0.2260(7) 0.5166(8) -0.0449(9) 0.027(2) Uani 1.00 1 d . . .
C32 C 0.3114(5) 0.5438(7) 0.0883(7) 0.018(2) Uani 1.00 1 d . . .
C33 C 0.3751(8) 0.6719(7) 0.1782(9) 0.032(2) Uani 1.00 1 d . . .
C34 C 0.5094(8) 0.7056(8) 0.191(1) 0.037(2) Uani 1.00 1 d . . .
C35 C 0.2582(8) 0.4837(8) 0.441(1) 0.038(2) Uani 1.00 1 d . . .
C36 C 0.3722(8) 0.5719(8) 0.561(1) 0.028(2) Uani 1.00 1 d . . .
C37 C 0.3739(9) 0.6195(8) 0.696(1) 0.033(2) Uani 1.00 1 d . . .
C38 C 0.4797(7) 0.7080(7) 0.8013(9) 0.028(2) Uani 1.00 1 d . . .
C39 C 0.5779(7) 0.7349(7) 0.7548(9) 0.028(2) Uani 1.00 1 d . . .
C40 C 0.5690(6) 0.6822(7) 0.6207(8) 0.020(1) Uani 1.00 1 d . . .
C41 C 0.6751(8) 0.7203(8) 0.565(1) 0.032(2) Uani 1.00 1 d . . .
C42 C 0.6326(8) 0.7625(8) 0.4422(9) 0.037(2) Uani 1.00 1 d . . .
C43 C 0.6913(8) 0.6383(8) 0.254(1) 0.035(2) Uani 1.00 1 d . . .
C44 C 0.6584(8) 0.5170(8) 0.139(1) 0.037(2) Uani 1.00 1 d . . .
C45 C 0.7399(7) 0.5071(8) 0.0508(8) 0.024(2) Uani 1.00 1 d . . .
C46 C 0.8376(9) 0.4597(9) 0.077(1) 0.038(2) Uani 1.00 1 d . . .
C47 C 0.9105(9) 0.454(1) -0.002(1) 0.054(3) Uani 1.00 1 d . . .
C48 C 0.8915(7) 0.4935(7) -0.1154(8) 0.026(2) Uani 1.00 1 d . . .
C49 C 0.7911(9) 0.5458(9) -0.140(1) 0.039(2) Uani 1.00 1 d . . .
C50 C 0.723(1) 0.549(1) -0.058(1) 0.048(3) Uani 1.00 1 d . . .
C51 C 0.6334(7) 0.3564(8) 0.4411(9) 0.030(2) Uani 1.00 1 d . . .
C52 C 0.7014(9) 0.2850(9) 0.510(1) 0.049(3) Uani 1.00 1 d . . .
H1 H 0.3805(9) 1.2817(8) 0.537(1) 0.044(3) Uiso 1.00 1 c . . .
H2 H 0.4085(9) 1.3727(8) 0.701(1) 0.044(3) Uiso 1.00 1 c . . .
H3 H 0.3005(9) 1.3217(8) 0.623(1) 0.044(3) Uiso 1.00 1 c . . .
H4 H 0.5353(9) 1.3109(9) 0.873(1) 0.043(3) Uiso 1.00 1 c . . .
H5 H 0.5820(8) 1.1523(9) 0.9380(9) 0.040(3) Uiso 1.00 1 c . . .
H6 H 0.5051(9) 0.964(1) 0.815(1) 0.044(3) Uiso 1.00 1 c . . .
H7 H 0.3274(7) 0.8624(7) 0.4564(9) 0.030(3) Uiso 1.00 1 c . . .
H8 H 0.3659(7) 0.8203(7) 0.5863(9) 0.030(3) Uiso 1.00 1 c . . .
H9 H 0.1975(7) 0.8819(6) 0.6260(8) 0.030(2) Uiso 1.00 1 c . . .
H10 H 0.1725(7) 0.7549(6) 0.5080(8) 0.030(2) Uiso 1.00 1 c . . .
H11 H 0.4722(7) 1.0192(7) 0.340(1) 0.038(3) Uiso 1.00 1 c . . .
H12 H 0.4941(7) 1.0862(7) 0.236(1) 0.038(3) Uiso 1.00 1 c . . .
H13 H 0.4192(7) 1.1342(7) 0.332(1) 0.038(3) Uiso 1.00 1 c . . .
H14 H 0.4066(8) 0.9487(7) 0.0092(9) 0.038(3) Uiso 1.00 1 c . . .
H15 H 0.2032(8) 0.7994(7) -0.1710(9) 0.046(3) Uiso 1.00 1 c . . .
H16 H 0.0498(7) 0.7354(7) -0.0896(8) 0.027(2) Uiso 1.00 1 c . . .
H17 H -0.0006(6) 0.8867(6) 0.1898(7) 0.020(2) Uiso 1.00 1 c . . .
H18 H -0.0277(6) 0.7558(6) 0.0889(7) 0.020(2) Uiso 1.00 1 c . . .
H19 H 0.0079(6) 0.7226(5) 0.2954(7) 0.022(2) Uiso 1.00 1 c . . .
H20 H 0.1359(6) 0.7286(5) 0.2904(7) 0.022(2) Uiso 1.00 1 c . . .
H21 H -0.0193(6) 0.8280(6) 0.5051(8) 0.030(2) Uiso 1.00 1 c . . .
H22 H -0.0634(6) 0.8940(6) 0.3901(8) 0.029(2) Uiso 1.00 1 c . . .
H23 H 0.0595(8) 1.0989(7) 0.5690(9) 0.036(3) Uiso 1.00 1 c . . .
H24 H 0.1395(8) 1.0509(7) 0.6650(9) 0.036(3) Uiso 1.00 1 c . . .
H25 H -0.151(1) 1.120(1) 0.572(1) 0.078(5) Uiso 1.00 1 c . . .
H26 H -0.2707(9) 1.134(1) 0.721(1) 0.071(5) Uiso 1.00 1 c . . .
H27 H -0.243(1) 1.052(1) 0.901(1) 0.065(4) Uiso 1.00 1 c . . .
H28 H -0.0822(7) 0.9708(8) 0.9726(9) 0.036(2) Uiso 1.00 1 c . . .
H29 H 0.0522(7) 0.9548(7) 0.8093(8) 0.031(2) Uiso 1.00 1 c . . .
H30 H 0.0154(7) 1.3288(6) 0.2536(8) 0.028(2) Uiso 1.00 1 c . . .
H31 H -0.0676(7) 1.2308(6) 0.1706(8) 0.028(2) Uiso 1.00 1 c . . .
H32 H 0.0244(7) 1.2718(6) 0.1526(8) 0.028(2) Uiso 1.00 1 c . . .
H33 H 0.3098(9) 0.2537(7) 0.202(1) 0.042(3) Uiso 1.00 1 c . . .
H34 H 0.4088(9) 0.2559(7) 0.132(1) 0.042(3) Uiso 1.00 1 c . . .
H35 H 0.2818(9) 0.1686(7) 0.047(1) 0.042(3) Uiso 1.00 1 c . . .
H36 H 0.1551(8) 0.2188(8) -0.130(1) 0.034(3) Uiso 1.00 1 c . . .
H37 H 0.1026(8) 0.3861(8) -0.2236(9) 0.043(3) Uiso 1.00 1 c . . .
H38 H 0.1972(7) 0.5853(8) -0.0658(9) 0.031(2) Uiso 1.00 1 c . . .
H39 H 0.3741(8) 0.6817(7) 0.2805(9) 0.038(3) Uiso 1.00 1 c . . .
H40 H 0.3341(8) 0.7277(7) 0.1305(9) 0.038(3) Uiso 1.00 1 c . . .
H41 H 0.5438(8) 0.7806(8) 0.190(1) 0.040(3) Uiso 1.00 1 c . . .
H42 H 0.5218(8) 0.6556(8) 0.086(1) 0.040(3) Uiso 1.00 1 c . . .
H43 H 0.2762(8) 0.4103(8) 0.402(1) 0.039(3) Uiso 1.00 1 c . . .
H44 H 0.1967(8) 0.4701(8) 0.480(1) 0.039(3) Uiso 1.00 1 c . . .
H45 H 0.2312(8) 0.5157(8) 0.368(1) 0.039(3) Uiso 1.00 1 c . . .
H46 H 0.2989(9) 0.5911(8) 0.724(1) 0.042(3) Uiso 1.00 1 c . . .
H47 H 0.4871(7) 0.7555(7) 0.9125(9) 0.030(2) Uiso 1.00 1 c . . .
H48 H 0.6618(7) 0.8249(7) 0.8155(9) 0.038(3) Uiso 1.00 1 c . . .
H49 H 0.6956(8) 0.6502(8) 0.551(1) 0.040(3) Uiso 1.00 1 c . . .
H50 H 0.7356(8) 0.7902(8) 0.646(1) 0.040(3) Uiso 1.00 1 c . . .
H51 H 0.6958(8) 0.8226(8) 0.4444(9) 0.037(3) Uiso 1.00 1 c . . .
H52 H 0.5671(8) 0.7954(8) 0.4524(9) 0.037(3) Uiso 1.00 1 c . . .
H53 H 0.7566(8) 0.6450(8) 0.335(1) 0.038(3) Uiso 1.00 1 c . . .
H54 H 0.7146(8) 0.6961(8) 0.214(1) 0.038(3) Uiso 1.00 1 c . . .
H55 H 0.5779(8) 0.5011(8) 0.077(1) 0.043(3) Uiso 1.00 1 c . . .
H56 H 0.6644(8) 0.4578(8) 0.182(1) 0.043(3) Uiso 1.00 1 c . . .
H57 H 0.8501(9) 0.4246(9) 0.150(1) 0.048(3) Uiso 1.00 1 c . . .
H58 H 0.9703(9) 0.403(1) 0.008(1) 0.077(5) Uiso 1.00 1 c . . .
H59 H 0.9499(7) 0.4805(7) -0.1799(8) 0.032(2) Uiso 1.00 1 c . . .
H60 H 0.7910(9) 0.6182(9) -0.182(1) 0.055(4) Uiso 1.00 1 c . . .
H61 H 0.654(1) 0.585(1) -0.079(1) 0.066(4) Uiso 1.00 1 c . . .
H62 H 0.7681(9) 0.2763(9) 0.479(1) 0.059(4) Uiso 1.00 1 c . . .
H63 H 0.7297(9) 0.3276(9) 0.610(1) 0.059(4) Uiso 1.00 1 c . . .
H64 H 0.6515(9) 0.2081(9) 0.490(1) 0.059(4) 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 0.006 0.003
;
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)
;
N N 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.174 0.200
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.284 1.430
;
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_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 . Cu1 . N2 . 98.3(3) yes
N1 . Cu1 . N3 . 96.3(2) yes
N2 . Cu1 . N3 . 122.0(3) yes
N1 . Cu1 . N4 . 113.7(3) yes
N2 . Cu1 . N4 . 122.4(3) yes
N3 . Cu1 . N4 . 101.4(3) yes
N5 . Cu2 . N6 . 98.3(3) yes
N5 . Cu2 . N7 . 96.9(3) yes
N6 . Cu2 . N7 . 123.3(3) yes
N5 . Cu2 . N8 . 114.3(3) yes
N6 . Cu2 . N8 . 124.8(3) yes
N7 . Cu2 . N8 . 96.6(3) yes
O1 . Cl1 . O2 . 108.2(5) yes
O1 . Cl1 . O3 . 111.6(6) yes
O2 . Cl1 . O3 . 105.8(5) yes
O1 . Cl1 . O4 . 108.6(5) yes
O2 . Cl1 . O4 . 109.4(5) yes
O3 . Cl1 . O4 . 113.1(5) yes
O5 . Cl2 . O6 . 109.8(5) yes
O5 . Cl2 . O7 . 109.8(6) yes
O6 . Cl2 . O7 . 110.7(5) yes
O5 . Cl2 . O8 . 103.0(6) yes
O6 . Cl2 . O8 . 110.0(4) yes
O7 . Cl2 . O8 . 113.3(5) yes
Cu1 . N1 . C8 . 108.0(5) yes
Cu1 . N1 . C16 . 106.6(4) yes
C8 . N1 . C16 . 109.3(6) yes
Cu1 . N1 . C17 . 112.1(5) yes
C8 . N1 . C17 . 111.5(6) yes
C16 . N1 . C17 . 109.2(6) yes
Cu1 . N2 . C2 . 125.4(5) yes
Cu1 . N2 . C6 . 115.8(6) yes
C2 . N2 . C6 . 117.9(7) yes
Cu1 . N3 . C10 . 123.9(5) yes
Cu1 . N3 . C14 . 117.5(5) yes
C10 . N3 . C14 . 117.7(7) yes
Cu1 . N4 . C25 . 168.4(7) yes
Cu2 . N5 . C34 . 111.7(5) yes
Cu2 . N5 . C42 . 107.5(5) yes
C34 . N5 . C42 . 106.4(6) yes
Cu2 . N5 . C43 . 114.9(5) yes
C34 . N5 . C43 . 107.6(7) yes
C42 . N5 . C43 . 108.4(6) yes
Cu2 . N6 . C28 . 124.0(6) yes
Cu2 . N6 . C32 . 117.5(5) yes
C28 . N6 . C32 . 118.4(7) yes
Cu2 . N7 . C36 . 122.1(6) yes
Cu2 . N7 . C40 . 117.5(5) yes
C36 . N7 . C40 . 119.7(7) yes
Cu2 . N8 . C51 . 170.3(7) yes
C2 . C1 . H1 . 110.3(6) no
C2 . C1 . H2 . 114.5(5) no
H1 . C1 . H2 . 125.116 no
C2 . C1 . H3 . 123.3(6) no
H1 . C1 . H3 . 101.646(9) no
H2 . C1 . H3 . 78.917(6) no
N2 . C2 . C1 . 120.0(7) yes
N2 . C2 . C3 . 122.2(8) yes
C1 . C2 . C3 . 117.7(8) yes
C2 . C3 . C4 . 120.1(8) yes
C2 . C3 . H4 . 120.3(6) no
C4 . C3 . H4 . 119.6(5) no
C3 . C4 . C5 . 119.4(8) yes
C3 . C4 . H5 . 126.8(5) no
C5 . C4 . H5 . 113.6(5) no
C4 . C5 . C6 . 117.5(8) yes
C4 . C5 . H6 . 117.8(5) no
C6 . C5 . H6 . 124.1(5) no
N2 . C6 . C5 . 122.8(8) yes
N2 . C6 . C7 . 116.1(7) yes
C5 . C6 . C7 . 121.1(7) yes
C6 . C7 . C8 . 111.1(7) yes
C6 . C7 . H7 . 109.9(5) no
C8 . C7 . H7 . 108.3(4) no
C6 . C7 . H8 . 108.6(4) no
C8 . C7 . H8 . 109.4(4) no
H7 . C7 . H8 . 109.463(4) no
N1 . C8 . C7 . 113.9(6) yes
N1 . C8 . H9 . 110.5(4) no
C7 . C8 . H9 . 104.3(4) no
N1 . C8 . H10 . 106.1(4) no
C7 . C8 . H10 . 102.7(4) no
H9 . C8 . H10 . 119.489(6) no
C10 . C9 . H11 . 107.1(5) no
C10 . C9 . H12 . 111.2(5) no
H11 . C9 . H12 . 106.621(6) no
C10 . C9 . H13 . 114.0(4) no
H11 . C9 . H13 . 118.288(9) no
H12 . C9 . H13 . 99.188 no
N3 . C10 . C9 . 117.6(7) yes
N3 . C10 . C11 . 123.0(7) yes
C9 . C10 . C11 . 119.3(7) yes
C10 . C11 . C12 . 119.1(7) yes
C10 . C11 . H14 . 118.0(5) no
C12 . C11 . H14 . 122.9(5) no
C11 . C12 . C13 . 122.0(7) yes
C11 . C12 . H15 . 131.5(5) no
C13 . C12 . H15 . 106.5(5) no
C12 . C13 . C14 . 118.4(7) yes
C12 . C13 . H16 . 128.5(5) no
C14 . C13 . H16 . 113.0(5) no
N3 . C14 . C13 . 119.7(7) yes
N3 . C14 . C15 . 117.8(7) yes
C13 . C14 . C15 . 122.5(7) yes
C14 . C15 . C16 . 112.6(6) yes
C14 . C15 . H17 . 108.8(5) no
C16 . C15 . H17 . 108.5(4) no
C14 . C15 . H18 . 108.5(4) no
C16 . C15 . H18 . 108.9(3) no
H17 . C15 . H18 . 109.458(6) no
N1 . C16 . C15 . 114.6(6) yes
N1 . C16 . H19 . 109.9(3) no
C15 . C16 . H19 . 110.7(3) no
N1 . C16 . H20 . 110.6(4) no
C15 . C16 . H20 . 110.7(4) no
H19 . C16 . H20 . 99.318(9) no
N1 . C17 . C18 . 111.3(6) yes
N1 . C17 . H21 . 100.5(4) no
C18 . C17 . H21 . 114.9(4) no
N1 . C17 . H22 . 111.6(4) no
C18 . C17 . H22 . 115.3(5) no
H21 . C17 . H22 . 102.042(7) no
C17 . C18 . C19 . 112.1(6) yes
C17 . C18 . H23 . 114.7(4) no
C19 . C18 . H23 . 112.6(5) no
C17 . C18 . H24 . 112.2(5) no
C19 . C18 . H24 . 112.5(5) no
H23 . C18 . H24 . 91.176(9) no
C18 . C19 . C20 . 119.8(9) yes
C18 . C19 . C24 . 119.8(8) yes
C20 . C19 . C24 . 120.4(8) yes
C19 . C20 . C21 . 120.4(9) yes
C19 . C20 . H25 . 122.7(6) no
C21 . C20 . H25 . 116.8(6) no
C20 . C21 . C22 . 116.2(8) yes
C20 . C21 . H26 . 118.6(6) no
C22 . C21 . H26 . 124.1(6) no
C21 . C22 . C23 . 124.6(9) yes
C21 . C22 . H27 . 111.4(6) no
C23 . C22 . H27 . 124.0(6) no
C22 . C23 . C24 . 119.4(9) yes
C22 . C23 . H28 . 118.7(6) no
C24 . C23 . H28 . 121.8(5) no
C19 . C24 . C23 . 118.9(8) yes
C19 . C24 . H29 . 111.4(5) no
C23 . C24 . H29 . 129.6(5) no
N4 . C25 . C26 . 177.2(8) yes
C25 . C26 . H30 . 117.2(4) no
C25 . C26 . H31 . 124.6(4) no
H30 . C26 . H31 . 116.057(6) no
C25 . C26 . H32 . 108.2(5) no
H30 . C26 . H32 . 81.422(4) no
H31 . C26 . H32 . 93.767(9) no
C28 . C27 . H33 . 111.5(5) no
C28 . C27 . H34 . 108.8(5) no
H33 . C27 . H34 . 109.470(9) no
C28 . C27 . H35 . 108.1(4) no
H33 . C27 . H35 . 109.473(5) no
H34 . C27 . H35 . 109.476(5) no
N6 . C28 . C27 . 115.8(7) yes
N6 . C28 . C29 . 120.2(8) yes
C27 . C28 . C29 . 123.8(7) yes
C28 . C29 . C30 . 120.6(8) yes
C28 . C29 . H36 . 113.4(5) no
C30 . C29 . H36 . 125.2(5) no
C29 . C30 . C31 . 117.4(8) yes
C29 . C30 . H37 . 124.7(5) no
C31 . C30 . H37 . 117.0(5) no
C30 . C31 . C32 . 121.4(8) yes
C30 . C31 . H38 . 121.9(5) no
C32 . C31 . H38 . 116.1(5) no
N6 . C32 . C31 . 121.8(7) yes
N6 . C32 . C33 . 118.4(7) yes
C31 . C32 . C33 . 119.8(7) yes
C32 . C33 . C34 . 113.2(6) yes
C32 . C33 . H39 . 106.2(4) no
C34 . C33 . H39 . 106.6(5) no
C32 . C33 . H40 . 109.1(4) no
C34 . C33 . H40 . 106.1(5) no
H39 . C33 . H40 . 115.771(3) no
N5 . C34 . C33 . 110.9(7) yes
N5 . C34 . H41 . 116.6(4) no
C33 . C34 . H41 . 119.9(5) no
N5 . C34 . H42 . 102.9(5) no
C33 . C34 . H42 . 110.5(5) no
H41 . C34 . H42 . 92.805(3) no
C36 . C35 . H43 . 109.2(5) no
C36 . C35 . H44 . 108.6(5) no
H43 . C35 . H44 . 109.475(9) no
C36 . C35 . H45 . 110.6(5) no
H43 . C35 . H45 . 109.475(4) no
H44 . C35 . H45 . 109.468(8) no
N7 . C36 . C35 . 116.8(8) yes
N7 . C36 . C37 . 121.3(8) yes
C35 . C36 . C37 . 121.9(8) yes
C36 . C37 . C38 . 119.5(8) yes
C36 . C37 . H46 . 120.1(5) no
C38 . C37 . H46 . 120.4(5) no
C37 . C38 . C39 . 116.0(8) yes
C37 . C38 . H47 . 124.3(5) no
C39 . C38 . H47 . 119.7(5) no
C38 . C39 . C40 . 120.4(7) yes
C38 . C39 . H48 . 124.9(5) no
C40 . C39 . H48 . 112.0(5) no
N7 . C40 . C39 . 123.1(7) yes
N7 . C40 . C41 . 116.3(6) yes
C39 . C40 . C41 . 120.4(7) yes
C40 . C41 . C42 . 111.7(7) yes
C40 . C41 . H49 . 95.4(4) no
C42 . C41 . H49 . 119.9(5) no
C40 . C41 . H50 . 106.4(4) no
C42 . C41 . H50 . 106.9(5) no
H49 . C41 . H50 . 115.369(4) no
N5 . C42 . C41 . 112.4(7) yes
N5 . C42 . H51 . 110.1(4) no
C41 . C42 . H51 . 109.8(5) no
N5 . C42 . H52 . 107.4(4) no
C41 . C42 . H52 . 107.5(5) no
H51 . C42 . H52 . 109.464(9) no
N5 . C43 . C44 . 111.1(7) yes
N5 . C43 . H53 . 109.5(5) no
C44 . C43 . H53 . 111.0(6) no
N5 . C43 . H54 . 109.2(5) no
C44 . C43 . H54 . 106.7(6) no
H53 . C43 . H54 . 109.463(7) no
C43 . C44 . C45 . 113.6(8) yes
C43 . C44 . H55 . 108.9(5) no
C45 . C44 . H55 . 108.9(5) no
C43 . C44 . H56 . 109.0(6) no
C45 . C44 . H56 . 106.9(6) no
H55 . C44 . H56 . 109.456(5) no
C44 . C45 . C46 . 123.7(8) yes
C44 . C45 . C50 . 120.8(9) yes
C46 . C45 . C50 . 115.4(8) yes
C45 . C46 . C47 . 122.0(10) yes
C45 . C46 . H57 . 118.2(5) no
C47 . C46 . H57 . 119.6(7) no
C46 . C47 . C48 . 122.7(10) yes
C46 . C47 . H58 . 118.6(7) no
C48 . C47 . H58 . 117.2(6) no
C47 . C48 . C49 . 114.7(8) yes
C47 . C48 . H59 . 118.8(5) no
C49 . C48 . H59 . 126.4(5) no
C48 . C49 . C50 . 120.1(9) yes
C48 . C49 . H60 . 122.1(5) no
C50 . C49 . H60 . 111.4(6) no
C45 . C50 . C49 . 124.9(10) yes
C45 . C50 . H61 . 117.4(6) no
C49 . C50 . H61 . 117.7(6) no
N8 . C51 . C52 . 175.0(9) yes
C51 . C52 . H62 . 110.3(6) no
C51 . C52 . H63 . 106.8(6) no
H62 . C52 . H63 . 109.476(9) no
C51 . C52 . H64 . 111.3(5) no
H62 . C52 . H64 . 109.474 no
H63 . C52 . H64 . 109.470(9) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 . N1 . 2.216(7) yes
Cu1 . N2 . 2.054(6) yes
Cu1 . N3 . 2.009(7) yes
Cu1 . N4 . 1.930(8) yes
Cu2 . N5 . 2.152(6) yes
Cu2 . N6 . 1.996(7) yes
Cu2 . N7 . 2.133(6) yes
Cu2 . N8 . 2.005(6) yes
Cl1 . O1 . 1.438(6) yes
Cl1 . O2 . 1.445(8) yes
Cl1 . O3 . 1.418(7) yes
Cl1 . O4 . 1.442(6) yes
Cl2 . O5 . 1.400(9) yes
Cl2 . O6 . 1.399(7) yes
Cl2 . O7 . 1.417(7) yes
Cl2 . O8 . 1.446(7) yes
N1 . C8 . 1.47(1) yes
N1 . C16 . 1.457(9) yes
N1 . C17 . 1.492(9) yes
N2 . C2 . 1.292(11) yes
N2 . C6 . 1.38(1) yes
N3 . C10 . 1.34(1) yes
N3 . C14 . 1.385(9) yes
N4 . C25 . 1.219(12) yes
N5 . C34 . 1.520(11) yes
N5 . C42 . 1.53(1) yes
N5 . C43 . 1.49(1) yes
N6 . C28 . 1.404(9) yes
N6 . C32 . 1.34(1) yes
N7 . C36 . 1.37(1) yes
N7 . C40 . 1.32(1) yes
N8 . C51 . 1.072(11) yes
C1 . C2 . 1.487(13) yes
C1 . H1 . 0.9232(1) no
C1 . H2 . 0.93506(8) no
C1 . H3 . 1.04036(9) no
C2 . C3 . 1.408(12) yes
C3 . C4 . 1.344(14) yes
C3 . H4 . 0.94997(9) no
C4 . C5 . 1.386(14) yes
C4 . H5 . 0.79959(8) no
C5 . C6 . 1.386(12) yes
C5 . H6 . 0.96616(8) no
C6 . C7 . 1.509(12) yes
C7 . C8 . 1.524(11) yes
C7 . H7 . 0.9500(1) no
C7 . H8 . 0.95007(7) no
C8 . H9 . 0.84841(8) no
C8 . H10 . 0.98868(11) no
C9 . C10 . 1.449(11) yes
C9 . H11 . 0.89612(6) no
C9 . H12 . 1.06126(7) no
C9 . H13 . 1.00113(9) no
C10 . C11 . 1.43(1) yes
C11 . C12 . 1.298(13) yes
C11 . H14 . 1.12733(9) no
C12 . C13 . 1.382(12) yes
C12 . H15 . 1.04726(11) no
C13 . C14 . 1.449(12) yes
C13 . H16 . 1.03097(9) no
C14 . C15 . 1.434(11) yes
C15 . C16 . 1.56(1) yes
C15 . H17 . 0.95003(8) no
C15 . H18 . 0.94997(8) no
C16 . H19 . 0.92371(7) no
C16 . H20 . 1.08720(8) no
C17 . C18 . 1.55(1) yes
C17 . H21 . 1.08463(9) no
C17 . H22 . 1.0137(1) no
C18 . C19 . 1.528(13) yes
C18 . H23 . 1.00479(9) no
C18 . H24 . 1.08029(11) no
C19 . C20 . 1.370(14) yes
C19 . C24 . 1.406(13) yes
C20 . C21 . 1.435(14) yes
C20 . H25 . 1.06464(9) no
C21 . C22 . 1.428(15) yes
C21 . H26 . 0.94988(7) no
C22 . C23 . 1.284(15) yes
C22 . H27 . 0.97406(8) no
C23 . C24 . 1.450(11) yes
C23 . H28 . 1.0454(1) no
C24 . H29 . 0.98190(7) no
C25 . C26 . 1.437(11) yes
C26 . H30 . 0.79575(8) no
C26 . H31 . 0.73878(7) no
C26 . H32 . 0.91974(8) no
C27 . C28 . 1.515(12) yes
C27 . H33 . 0.95000(9) no
C27 . H34 . 0.94994(9) no
C27 . H35 . 0.95001(8) no
C28 . C29 . 1.394(12) yes
C29 . C30 . 1.395(11) yes
C29 . H36 . 1.0453(1) no
C30 . C31 . 1.383(13) yes
C30 . H37 . 1.0014(1) no
C31 . C32 . 1.38(1) yes
C31 . H38 . 1.00259(9) no
C32 . C33 . 1.50(1) yes
C33 . C34 . 1.550(12) yes
C33 . H39 . 1.03767(11) no
C33 . H40 . 1.04916(7) no
C34 . H41 . 0.93659(9) no
C34 . H42 . 1.1484(1) no
C35 . C36 . 1.545(12) yes
C35 . H43 . 0.95002(8) no
C35 . H44 . 0.95004(7) no
C35 . H45 . 0.95003(8) no
C36 . C37 . 1.342(13) yes
C37 . C38 . 1.439(12) yes
C37 . H46 . 1.05487(8) no
C38 . C39 . 1.414(12) yes
C38 . H47 . 1.10445(11) no
C39 . C40 . 1.321(11) yes
C39 . H48 . 1.2221(1) no
C40 . C41 . 1.59(1) yes
C41 . C42 . 1.495(14) yes
C41 . H49 . 0.90223(9) no
C41 . H50 . 1.00082(8) no
C42 . H51 . 0.95005(7) no
C42 . H52 . 0.94999(7) no
C43 . C44 . 1.514(12) yes
C43 . H53 . 0.9500(1) no
C43 . H54 . 0.94996(7) no
C44 . C45 . 1.503(11) yes
C44 . H55 . 0.9500(1) no
C44 . H56 . 0.95002(8) no
C45 . C46 . 1.376(13) yes
C45 . C50 . 1.347(13) yes
C46 . C47 . 1.357(13) yes
C46 . H57 . 0.94991(8) no
C47 . C48 . 1.359(13) yes
C47 . H58 . 1.02598(7) no
C48 . C49 . 1.439(11) yes
C48 . H59 . 1.09323(9) no
C49 . C50 . 1.325(14) yes
C49 . H60 . 1.08476(9) no
C50 . H61 . 0.99105(7) no
C51 . C52 . 1.475(12) yes
C52 . H62 . 0.95008(8) no
C52 . H63 . 0.9500(1) no
C52 . H64 . 0.94997(9) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_site_symmetry_1
_geom_contact_atom_site_label_2
_geom_contact_site_symmetry_2
_geom_contact_distance
_geom_contact_publ_flag
Cu1 . N1 . 2.216(7) yes
Cu1 . N2 . 2.054(6) yes
Cu1 . N3 . 2.009(7) yes
Cu1 . N4 . 1.930(8) yes
Cu1 . C1 . 3.261(9) yes
Cu1 . C2 . 2.994(8) yes
Cu1 . C6 . 2.928(9) yes
Cu1 . C7 . 2.981(7) yes
Cu1 . C8 . 3.015(7) yes
Cu1 . C9 . 3.170(8) yes
Cu1 . C10 . 2.971(7) yes
Cu1 . C14 . 2.919(8) yes
Cu1 . C15 . 3.042(7) yes
Cu1 . C16 . 2.980(5) yes
Cu1 . C17 . 3.103(6) yes
Cu1 . C18 . 3.257(9) yes
Cu1 . C25 . 3.134(9) yes
Cu1 . H1 . 2.998(9) no
Cu1 . H3 . 3.38(1) no
Cu1 . H7 . 2.685(8) no
Cu1 . H9 . 3.321(7) no
Cu1 . H11 . 3.300(8) no
Cu1 . H13 . 2.908(8) no
Cu1 . H17 . 2.841(7) no
Cu1 . H20 . 3.395(6) no
Cu1 . H22 . 3.454(6) no
Cu1 . H23 . 2.939(9) no
Cu1 . H24 . 3.044(8) no
Cu2 . N5 . 2.152(6) yes
Cu2 . N6 . 1.996(7) yes
Cu2 . N7 . 2.133(6) yes
Cu2 . N8 . 2.005(6) yes
Cu2 . C27 . 3.195(9) yes
Cu2 . C28 . 3.015(7) yes
Cu2 . C32 . 2.873(7) yes
Cu2 . C33 . 3.010(9) yes
Cu2 . C34 . 3.059(9) yes
Cu2 . C35 . 3.25(1) yes
Cu2 . C36 . 3.085(9) yes
Cu2 . C40 . 2.984(7) yes
Cu2 . C41 . 3.072(9) yes
Cu2 . C42 . 2.993(9) yes
Cu2 . C43 . 3.091(9) yes
Cu2 . C44 . 3.219(8) yes
Cu2 . C51 . 3.067(9) yes
Cu2 . H33 . 3.108(8) no
Cu2 . H34 . 2.962(8) no
Cu2 . H39 . 2.682(8) no
Cu2 . H42 . 3.484(9) no
Cu2 . H43 . 2.983(9) no
Cu2 . H45 . 3.16(1) no
Cu2 . H49 . 2.834(9) no
Cu2 . H52 . 3.198(8) no
Cu2 . H53 . 3.377(9) no
Cu2 . H55 . 3.049(8) no
Cu2 . H56 . 2.994(8) no
Cl1 . O1 . 1.438(6) yes
Cl1 . O2 . 1.445(8) yes
Cl1 . O3 . 1.418(7) yes
Cl1 . O4 . 1.442(6) yes
Cl1 . H5 1_454 3.60(1) no
Cl1 . H12 1_455 3.102(8) no
Cl1 . H14 1_455 3.494(9) no
Cl1 . H27 1_554 3.22(1) no
Cl1 . H31 . 3.434(8) no
Cl1 . H41 1_455 3.231(9) no
Cl1 . H62 1_465 3.597(12) no
Cl2 . O5 . 1.400(9) yes
Cl2 . O6 . 1.399(7) yes
Cl2 . O7 . 1.417(7) yes
Cl2 . O8 . 1.446(7) yes
Cl2 . H10 1_655 3.452(7) no
Cl2 . H30 1_645 3.522(8) no
Cl2 . H37 1_656 3.445(8) no
Cl2 . H44 1_655 3.00(1) no
Cl2 . H46 1_655 3.56(1) no
Cl2 . H59 1_556 3.131(8) no
Cl2 . H62 . 3.422(11) no
O1 . O2 . 2.336(11) yes
O1 . O3 . 2.362(11) yes
O1 . O4 . 2.34(1) yes
O1 . C9 1_455 3.429(11) yes
O1 . C20 . 3.333(14) yes
O1 . C34 1_455 3.545(13) yes
O1 . C42 1_455 3.550(12) yes
O1 . C52 1_465 3.562(14) yes
O1 . H11 1_455 2.972(11) no
O1 . H12 1_455 2.939(11) no
O1 . H22 . 3.168(12) no
O1 . H25 . 2.621(15) no
O1 . H41 1_455 2.690(13) no
O1 . H51 1_455 2.819(12) no
O1 . H52 1_455 3.592(12) no
O1 . H54 1_455 3.474(13) no
O1 . H62 1_465 3.212(14) no
O1 . H64 1_465 3.024(14) no
O2 . O3 . 2.283(12) yes
O2 . O4 . 2.357(9) yes
O2 . C4 1_454 3.563(13) yes
O2 . C26 . 3.307(11) yes
O2 . C52 1_465 3.364(16) yes
O2 . H5 1_454 2.787(13) no
O2 . H12 1_455 2.828(11) no
O2 . H27 1_554 3.095(13) no
O2 . H31 . 2.746(11) no
O2 . H62 1_465 2.819(15) no
O2 . H64 1_465 3.315(16) no
O3 . O4 . 2.385(11) yes
O3 . N4 . 3.411(11) yes
O3 . C15 . 3.480(11) yes
O3 . C22 1_554 3.424(14) yes
O3 . C23 1_554 3.279(13) yes
O3 . C25 . 3.094(11) yes
O3 . C26 . 3.25(1) yes
O3 . H17 . 2.601(11) no
O3 . H22 . 3.029(13) no
O3 . H27 1_554 2.927(15) no
O3 . H28 1_554 2.475(12) no
O3 . H31 . 2.878(11) no
O3 . H48 1_454 3.430(13) no
O4 . C5 1_454 3.500(12) yes
O4 . C11 1_455 3.372(11) yes
O4 . C34 1_455 3.559(12) yes
O4 . C38 1_454 3.03(1) yes
O4 . C39 1_454 3.25(1) yes
O4 . H5 1_454 3.309(14) no
O4 . H6 1_454 2.702(12) no
O4 . H12 1_455 3.039(11) no
O4 . H14 1_455 2.445(12) no
O4 . H27 1_554 3.158(13) no
O4 . H41 1_455 2.697(13) no
O4 . H42 1_455 3.431(12) no
O4 . H47 1_454 2.23(1) no
O4 . H48 1_454 2.770(11) no
O5 . O6 . 2.290(12) yes
O5 . O7 . 2.304(12) yes
O5 . O8 . 2.228(12) yes
O5 . C12 1_656 3.198(12) yes
O5 . C13 1_656 3.242(11) yes
O5 . C31 1_656 3.520(14) yes
O5 . C37 1_655 3.350(13) yes
O5 . H10 1_655 3.038(13) no
O5 . H15 1_656 2.396(13) no
O5 . H16 1_656 2.755(11) no
O5 . H37 1_656 3.153(14) no
O5 . H38 1_656 2.806(14) no
O5 . H44 1_655 2.915(13) no
O5 . H46 1_655 2.495(13) no
O5 . H59 1_556 3.053(13) no
O6 . O7 . 2.316(11) yes
O6 . O8 . 2.331(9) yes
O6 . C16 1_655 3.520(8) yes
O6 . C26 1_645 3.595(9) yes
O6 . C35 1_655 3.410(12) yes
O6 . C46 . 3.330(12) yes
O6 . H10 1_655 2.766(9) no
O6 . H19 1_655 2.803(8) no
O6 . H20 1_655 3.404(8) no
O6 . H21 1_655 3.24(1) no
O6 . H30 1_645 2.89(1) no
O6 . H44 1_655 2.776(13) no
O6 . H45 1_655 3.184(12) no
O6 . H53 . 3.183(12) no
O6 . H57 . 2.719(11) no
O7 . O8 . 2.391(11) yes
O7 . N8 . 3.49(1) yes
O7 . C41 . 3.353(13) yes
O7 . C48 1_556 3.453(12) yes
O7 . C49 1_556 3.402(12) yes
O7 . C51 . 3.151(12) yes
O7 . C52 . 3.381(14) yes
O7 . H16 1_656 3.343(13) no
O7 . H49 . 2.587(12) no
O7 . H50 . 3.513(13) no
O7 . H53 . 3.087(13) no
O7 . H59 1_556 2.885(12) no
O7 . H60 1_556 2.909(12) no
O7 . H62 . 3.189(14) no
O7 . H63 . 3.203(14) no
O8 . C25 1_645 3.583(11) yes
O8 . C26 1_645 3.360(11) yes
O8 . C30 1_656 3.494(11) yes
O8 . C52 . 3.425(13) yes
O8 . H30 1_645 3.010(12) no
O8 . H37 1_656 2.55(1) no
O8 . H44 1_655 2.760(12) no
O8 . H59 1_556 2.947(11) no
O8 . H62 . 2.679(13) no
O8 . H63 . 3.434(13) no
N1 . N2 . 3.231(9) yes
N1 . N3 . 3.150(9) yes
N1 . N4 . 3.48(1) yes
N1 . C6 . 3.255(11) yes
N1 . C7 . 2.51(1) yes
N1 . C8 . 1.47(1) yes
N1 . C14 . 3.271(11) yes
N1 . C15 . 2.54(1) yes
N1 . C16 . 1.457(9) yes
N1 . C17 . 1.492(9) yes
N1 . C18 . 2.511(11) yes
N1 . H7 . 2.55(1) no
N1 . H8 . 3.27(1) no
N1 . H9 . 1.94(1) no
N1 . H10 . 1.99(1) no
N1 . H17 . 2.58(1) no
N1 . H18 . 3.28(1) no
N1 . H19 . 1.973(9) no
N1 . H20 . 2.102(9) no
N1 . H21 . 1.998(9) no
N1 . H22 . 2.09(1) no
N1 . H23 . 2.902(11) no
N1 . H24 . 2.59(1) no
N2 . N3 . 3.554(9) yes
N2 . N4 . 3.49(1) yes
N2 . C1 . 2.408(12) yes
N2 . C2 . 1.292(11) yes
N2 . C3 . 2.364(11) yes
N2 . C4 . 2.772(11) yes
N2 . C5 . 2.424(11) yes
N2 . C6 . 1.38(1) yes
N2 . C7 . 2.449(11) yes
N2 . C8 . 3.09(1) yes
N2 . C9 . 3.512(11) yes
N2 . H1 . 2.569(12) no
N2 . H2 . 3.193(12) no
N2 . H3 . 2.977(13) no
N2 . H4 . 3.208(11) no
N2 . H5 . 3.566(11) no
N2 . H6 . 3.309(11) no
N2 . H7 . 2.606(11) no
N2 . H8 . 3.218(11) no
N2 . H9 . 3.06(1) no
N2 . H11 . 3.254(11) no
N2 . H13 . 3.179(11) no
N2 . H23 . 3.565(12) no
N2 . H24 . 2.929(12) no
N3 . N4 . 3.05(1) yes
N3 . C9 . 2.39(1) yes
N3 . C10 . 1.34(1) yes
N3 . C11 . 2.44(1) yes
N3 . C12 . 2.79(1) yes
N3 . C13 . 2.45(1) yes
N3 . C14 . 1.385(9) yes
N3 . C15 . 2.414(9) yes
N3 . C16 . 2.943(8) yes
N3 . H7 . 2.87(1) no
N3 . H11 . 2.67(1) no
N3 . H12 . 3.27(1) no
N3 . H13 . 2.68(1) no
N3 . H14 . 3.42(1) no
N3 . H16 . 3.33(1) no
N3 . H17 . 2.669(9) no
N3 . H18 . 3.191(9) no
N3 . H20 . 2.986(8) no
N3 . H40 . 3.02(1) no
N4 . C1 . 3.384(12) yes
N4 . C15 . 3.58(1) yes
N4 . C18 . 3.495(11) yes
N4 . C25 . 1.219(12) yes
N4 . C26 . 2.655(11) yes
N4 . H1 . 3.030(12) no
N4 . H3 . 2.996(12) no
N4 . H13 . 3.574(11) no
N4 . H17 . 2.91(1) no
N4 . H22 . 3.598(9) no
N4 . H23 . 2.726(11) no
N4 . H30 . 3.110(11) no
N4 . H31 . 3.123(12) no
N4 . H32 . 3.080(12) no
N4 . H33 1_565 3.366(12) no
N4 . H43 1_565 3.311(11) no
N5 . N6 . 3.140(8) yes
N5 . N7 . 3.207(8) yes
N5 . N8 . 3.494(9) yes
N5 . C32 . 3.210(9) yes
N5 . C33 . 2.529(11) yes
N5 . C34 . 1.520(11) yes
N5 . C40 . 3.35(1) yes
N5 . C41 . 2.514(12) yes
N5 . C42 . 1.53(1) yes
N5 . C43 . 1.49(1) yes
N5 . C44 . 2.48(1) yes
N5 . H39 . 2.55(1) no
N5 . H40 . 3.382(11) no
N5 . H41 . 2.112(11) no
N5 . H42 . 2.099(11) no
N5 . H49 . 2.634(12) no
N5 . H50 . 3.314(12) no
N5 . H51 . 2.06(1) no
N5 . H52 . 2.03(1) no
N5 . H53 . 2.016(11) no
N5 . H54 . 2.013(11) no
N5 . H55 . 2.505(11) no
N5 . H56 . 2.828(11) no
N6 . N8 . 3.545(9) yes
N6 . C27 . 2.47(1) yes
N6 . C28 . 1.404(9) yes
N6 . C29 . 2.426(11) yes
N6 . C30 . 2.811(12) yes
N6 . C31 . 2.382(11) yes
N6 . C32 . 1.34(1) yes
N6 . C33 . 2.44(1) yes
N6 . C34 . 3.11(1) yes
N6 . C35 . 3.520(12) yes
N6 . H33 . 2.73(1) no
N6 . H34 . 2.67(1) no
N6 . H35 . 3.25(1) no
N6 . H36 . 3.321(11) no
N6 . H38 . 3.247(11) no
N6 . H39 . 2.59(1) no
N6 . H40 . 3.30(1) no
N6 . H42 . 3.20(1) no
N6 . H43 . 3.239(12) no
N6 . H45 . 3.023(12) no
N6 . H55 . 3.03(1) no
N7 . N8 . 3.092(9) yes
N7 . C35 . 2.482(11) yes
N7 . C36 . 1.37(1) yes
N7 . C37 . 2.361(11) yes
N7 . C38 . 2.761(11) yes
N7 . C39 . 2.324(11) yes
N7 . C40 . 1.32(1) yes
N7 . C41 . 2.48(1) yes
N7 . C42 . 2.967(12) yes
N7 . H8 . 3.06(1) no
N7 . H39 . 2.946(11) no
N7 . H43 . 2.715(11) no
N7 . H44 . 3.251(11) no
N7 . H45 . 2.720(12) no
N7 . H46 . 3.315(11) no
N7 . H48 . 3.340(11) no
N7 . H49 . 2.58(1) no
N7 . H50 . 3.256(11) no
N7 . H52 . 2.801(12) no
N8 . C27 . 3.326(11) yes
N8 . C40 . 3.587(9) yes
N8 . C41 . 3.585(12) yes
N8 . C44 . 3.546(12) yes
N8 . C51 . 1.072(11) yes
N8 . C52 . 2.544(12) yes
N8 . H1 1_545 3.497(13) no
N8 . H12 1_545 3.54(1) no
N8 . H13 1_545 3.27(1) no
N8 . H33 . 3.149(11) no
N8 . H34 . 2.728(11) no
N8 . H49 . 2.874(11) no
N8 . H56 . 2.817(11) no
N8 . H62 . 3.025(12) no
N8 . H63 . 2.973(13) no
N8 . H64 . 2.994(12) no
C1 . C2 . 1.487(13) yes
C1 . C3 . 2.477(16) yes
C1 . C36 1_565 3.596(13) yes
C1 . H1 . 0.9232(1) no
C1 . H2 . 0.93506(8) no
C1 . H3 . 1.04036(9) no
C1 . H4 . 2.625(15) no
C1 . H13 . 3.353(14) no
C1 . H43 1_565 3.126(15) no
C2 . C3 . 1.408(12) yes
C2 . C4 . 2.385(12) yes
C2 . C5 . 2.730(12) yes
C2 . C6 . 2.286(12) yes
C2 . H1 . 2.003(14) no
C2 . H2 . 2.059(13) no
C2 . H3 . 2.233(13) no
C2 . H4 . 2.057(12) no
C2 . H5 . 3.138(12) no
C2 . H13 . 3.508(13) no
C2 . H24 . 3.371(13) no
C3 . C4 . 1.344(14) yes
C3 . C5 . 2.357(15) yes
C3 . C6 . 2.687(13) yes
C3 . H1 . 3.131(16) no
C3 . H2 . 2.574(15) no
C3 . H3 . 3.214(15) no
C3 . H4 . 0.94997(9) no
C3 . H5 . 1.933(14) no
C3 . H6 . 3.213(15) no
C3 . H26 1_655 3.431(14) no
C3 . H55 1_566 3.397(13) no
C4 . C5 . 1.386(14) yes
C4 . C6 . 2.370(12) yes
C4 . H4 . 1.993(13) no
C4 . H5 . 0.79959(8) no
C4 . H6 . 2.026(14) no
C4 . H14 1_556 3.467(14) no
C4 . H26 1_655 3.146(14) no
C4 . H27 1_655 3.056(15) no
C4 . H34 1_566 3.514(14) no
C5 . C6 . 1.386(12) yes
C5 . C7 . 2.522(13) yes
C5 . C8 . 3.474(13) yes
C5 . H4 . 3.218(15) no
C5 . H5 . 1.856(14) no
C5 . H6 . 0.96616(8) no
C5 . H7 . 3.189(13) no
C5 . H8 . 2.557(13) no
C5 . H9 . 3.191(13) no
C5 . H14 1_556 3.020(12) no
C5 . H26 1_655 3.413(15) no
C5 . H27 1_655 3.175(15) no
C5 . H48 . 3.561(13) no
C6 . C7 . 1.509(12) yes
C6 . C8 . 2.501(12) yes
C6 . H5 . 3.057(12) no
C6 . H6 . 2.087(12) no
C6 . H7 . 2.039(12) no
C6 . H8 . 2.024(11) no
C6 . H9 . 2.437(11) no
C6 . H10 . 3.268(11) no
C6 . H24 . 3.216(12) no
C7 . C8 . 1.524(11) yes
C7 . C16 . 3.20(1) yes
C7 . H6 . 2.757(12) no
C7 . H7 . 0.9500(1) no
C7 . H8 . 0.95007(7) no
C7 . H9 . 1.918(11) no
C7 . H10 . 1.99(1) no
C7 . H20 . 2.85(1) no
C7 . H24 . 3.548(12) no
C7 . H39 . 3.338(5) no
C7 . H52 . 3.486(13) no
C8 . C16 . 2.39(1) yes
C8 . C17 . 2.449(11) yes
C8 . C18 . 3.098(12) yes
C8 . H7 . 2.034(11) no
C8 . H8 . 2.046(11) no
C8 . H9 . 0.84841(8) no
C8 . H10 . 0.98868(11) no
C8 . H15 1_556 3.143(11) no
C8 . H19 . 2.71(1) no
C8 . H20 . 2.42(1) no
C8 . H21 . 2.454(11) no
C8 . H22 . 3.300(12) no
C8 . H24 . 2.746(11) no
C9 . C10 . 1.449(11) yes
C9 . C11 . 2.487(13) yes
C9 . C27 1_565 3.466(12) yes
C9 . C52 1_565 3.560(13) yes
C9 . H1 . 3.483(14) no
C9 . H7 . 3.596(12) no
C9 . H11 . 0.89612(6) no
C9 . H12 . 1.06126(7) no
C9 . H13 . 1.00113(9) no
C9 . H14 . 2.684(12) no
C9 . H33 1_565 3.197(12) no
C9 . H34 1_565 3.249(12) no
C9 . H35 1_565 3.383(13) no
C9 . H64 1_565 2.802(14) no
C10 . C11 . 1.43(1) yes
C10 . C12 . 2.354(11) yes
C10 . C13 . 2.727(11) yes
C10 . C14 . 2.330(11) yes
C10 . C27 1_565 3.598(11) yes
C10 . H7 . 3.465(11) no
C10 . H11 . 1.915(12) no
C10 . H12 . 2.083(11) no
C10 . H13 . 2.069(11) no
C10 . H14 . 2.20(1) no
C10 . H15 . 3.370(11) no
C10 . H33 1_565 3.430(11) no
C10 . H35 1_565 3.147(11) no
C10 . H40 . 2.82(1) no
C11 . C12 . 1.298(13) yes
C11 . C13 . 2.343(12) yes
C11 . C14 . 2.763(11) yes
C11 . H11 . 2.942(13) no
C11 . H12 . 2.557(12) no
C11 . H13 . 3.189(12) no
C11 . H14 . 1.12733(9) no
C11 . H15 . 2.141(13) no
C11 . H16 . 3.312(12) no
C11 . H35 1_565 3.128(12) no
C11 . H40 . 2.748(13) no
C11 . H41 . 3.574(13) no
C11 . H47 1_554 3.228(12) no
C12 . C13 . 1.382(12) yes
C12 . C14 . 2.431(12) yes
C12 . H9 1_554 3.361(11) no
C12 . H14 . 2.132(12) no
C12 . H15 . 1.04726(11) no
C12 . H16 . 2.178(12) no
C12 . H29 1_554 2.912(12) no
C12 . H38 . 3.034(13) no
C12 . H40 . 2.854(13) no
C12 . H46 1_554 3.597(12) no
C12 . H47 1_554 3.493(6) no
C13 . C14 . 1.449(12) yes
C13 . C15 . 2.528(11) yes
C13 . H14 . 3.386(12) no
C13 . H15 . 1.956(11) no
C13 . H16 . 1.03097(9) no
C13 . H17 . 3.081(11) no
C13 . H18 . 2.537(12) no
C13 . H28 1_554 3.468(12) no
C13 . H29 1_554 2.929(12) no
C13 . H38 . 2.833(11) no
C13 . H40 . 2.982(12) no
C14 . C15 . 1.434(11) yes
C14 . C16 . 2.49(1) yes
C14 . H7 . 3.588(11) no
C14 . H15 . 3.285(12) no
C14 . H16 . 2.081(11) no
C14 . H17 . 1.959(12) no
C14 . H18 . 1.956(11) no
C14 . H19 . 3.22(1) no
C14 . H20 . 2.63(1) no
C14 . H28 1_554 3.326(12) no
C14 . H40 . 3.058(12) no
C15 . C16 . 1.56(1) yes
C15 . C17 . 3.21(1) yes
C15 . H16 . 2.637(11) no
C15 . H17 . 0.95003(8) no
C15 . H18 . 0.94997(8) no
C15 . H19 . 2.07(1) no
C15 . H20 . 2.191(11) no
C15 . H22 . 2.85(1) no
C15 . H28 1_554 3.246(12) no
C16 . C17 . 2.40(1) yes
C16 . H7 . 2.90(1) no
C16 . H9 . 3.09(1) no
C16 . H10 . 2.32(1) no
C16 . H17 . 2.06(1) no
C16 . H18 . 2.07(1) no
C16 . H19 . 0.92371(7) no
C16 . H20 . 1.08720(8) no
C16 . H21 . 2.620(9) no
C16 . H22 . 2.48(1) no
C17 . C18 . 1.55(1) yes
C17 . C19 . 2.553(11) yes
C17 . C20 . 3.410(14) yes
C17 . C24 . 3.326(11) yes
C17 . H9 . 2.469(12) no
C17 . H10 . 2.893(11) no
C17 . H17 . 2.89(1) no
C17 . H19 . 2.46(1) no
C17 . H20 . 3.31(1) no
C17 . H21 . 1.08463(9) no
C17 . H22 . 1.0137(1) no
C17 . H23 . 2.17(1) no
C17 . H24 . 2.198(11) no
C17 . H25 . 3.536(14) no
C17 . H29 . 3.205(11) no
C18 . C19 . 1.528(13) yes
C18 . C20 . 2.509(15) yes
C18 . C24 . 2.539(11) yes
C18 . H9 . 2.734(12) no
C18 . H21 . 2.23(1) no
C18 . H22 . 2.183(11) no
C18 . H23 . 1.00479(9) no
C18 . H24 . 1.08029(11) no
C18 . H25 . 2.739(15) no
C18 . H29 . 2.557(12) no
C18 . H36 1_566 2.870(12) no
C19 . C20 . 1.370(14) yes
C19 . C21 . 2.435(12) yes
C19 . C22 . 2.763(13) yes
C19 . C23 . 2.460(13) yes
C19 . C24 . 1.406(13) yes
C19 . H21 . 2.746(11) no
C19 . H22 . 2.967(11) no
C19 . H23 . 2.128(13) no
C19 . H24 . 2.183(13) no
C19 . H25 . 2.141(15) no
C19 . H26 . 3.274(12) no
C19 . H28 . 3.415(14) no
C19 . H29 . 1.987(13) no
C19 . H36 1_566 2.725(12) no
C19 . H50 1_455 3.496(12) no
C19 . H51 1_455 3.500(13) no
C20 . C21 . 1.435(14) yes
C20 . C22 . 2.431(14) yes
C20 . C23 . 2.800(15) yes
C20 . C24 . 2.408(14) yes
C20 . H22 . 3.447(14) no
C20 . H23 . 2.685(14) no
C20 . H24 . 3.317(15) no
C20 . H25 . 1.06464(9) no
C20 . H26 . 2.066(14) no
C20 . H27 . 3.265(14) no
C20 . H29 . 3.229(14) no
C20 . H36 1_566 3.354(15) no
C20 . H51 1_455 3.248(16) no
C20 . H62 1_465 3.498(15) no
C20 . H64 1_465 3.479(15) no
C21 . C22 . 1.428(15) yes
C21 . C23 . 2.402(13) yes
C21 . C24 . 2.808(12) yes
C21 . H25 . 2.138(14) no
C21 . H26 . 0.94988(7) no
C21 . H27 . 2.002(14) no
C21 . H28 . 3.334(14) no
C21 . H50 1_455 3.369(15) no
C21 . H51 1_455 3.498(14) no
C21 . H63 1_465 3.565(14) no
C21 . H64 1_465 3.422(14) no
C22 . C23 . 1.284(15) yes
C22 . C24 . 2.362(13) yes
C22 . H5 1_455 3.483(14) no
C22 . H6 1_455 3.553(15) no
C22 . H25 . 3.386(14) no
C22 . H26 . 2.113(15) no
C22 . H27 . 0.97406(8) no
C22 . H28 . 2.007(16) no
C22 . H29 . 3.293(13) no
C22 . H31 1_556 3.195(13) no
C22 . H32 1_556 3.491(14) no
C22 . H48 1_455 2.826(14) no
C22 . H50 1_455 3.012(16) no
C23 . C24 . 1.450(11) yes
C23 . H26 . 3.257(13) no
C23 . H27 . 1.999(14) no
C23 . H28 . 1.0454(1) no
C23 . H29 . 2.210(11) no
C23 . H31 1_556 3.365(12) no
C23 . H32 1_556 3.448(11) no
C23 . H48 1_455 3.033(11) no
C23 . H50 1_455 2.905(12) no
C24 . H21 . 3.100(11) no
C24 . H23 . 3.322(11) no
C24 . H24 . 2.774(12) no
C24 . H25 . 3.391(14) no
C24 . H27 . 3.277(12) no
C24 . H28 . 2.189(11) no
C24 . H29 . 0.98190(7) no
C24 . H36 1_566 2.969(12) no
C24 . H50 1_455 3.129(11) no
C25 . C26 . 1.437(11) yes
C25 . C35 1_565 3.491(11) yes
C25 . H3 . 3.500(12) no
C25 . H17 . 3.45(1) no
C25 . H23 . 3.410(11) no
C25 . H28 1_554 3.397(11) no
C25 . H30 . 1.93(1) no
C25 . H31 . 1.953(11) no
C25 . H32 . 1.933(11) no
C25 . H33 1_565 3.306(13) no
C25 . H43 1_565 2.990(11) no
C25 . H44 1_565 3.204(12) no
C26 . C35 1_565 3.503(11) yes
C26 . H28 1_554 3.475(11) no
C26 . H30 . 0.79575(8) no
C26 . H31 . 0.73878(7) no
C26 . H32 . 0.91974(8) no
C26 . H43 1_565 3.281(11) no
C26 . H44 1_565 3.183(11) no
C26 . H45 1_565 3.477(11) no
C26 . H57 1_465 2.978(13) no
C26 . H58 1_465 3.173(13) no
C27 . C28 . 1.515(12) yes
C27 . C29 . 2.567(13) yes
C27 . H12 1_545 3.256(12) no
C27 . H13 1_545 2.993(13) no
C27 . H33 . 0.95000(9) no
C27 . H34 . 0.94994(9) no
C27 . H35 . 0.95001(8) no
C27 . H36 . 2.679(13) no
C27 . H43 . 3.332(14) no
C28 . C29 . 1.394(12) yes
C28 . C30 . 2.423(12) yes
C28 . C31 . 2.741(13) yes
C28 . C32 . 2.36(1) yes
C28 . H32 1_545 3.580(12) no
C28 . H33 . 2.062(13) no
C28 . H34 . 2.031(13) no
C28 . H35 . 2.02(1) no
C28 . H36 . 2.048(11) no
C28 . H37 . 3.349(12) no
C28 . H43 . 3.506(13) no
C29 . C30 . 1.395(11) yes
C29 . C31 . 2.373(13) yes
C29 . C32 . 2.747(11) yes
C29 . H23 1_544 3.520(12) no
C29 . H24 1_544 3.270(12) no
C29 . H33 . 3.190(13) no
C29 . H34 . 3.137(13) no
C29 . H35 . 2.599(12) no
C29 . H36 . 1.0453(1) no
C29 . H37 . 2.130(11) no
C29 . H38 . 3.292(13) no
C29 . H58 1_455 3.402(13) no
C30 . C31 . 1.383(13) yes
C30 . C32 . 2.413(12) yes
C30 . H3 1_544 3.298(15) no
C30 . H36 . 2.172(11) no
C30 . H37 . 1.0014(1) no
C30 . H38 . 2.093(13) no
C30 . H46 1_554 3.447(12) no
C30 . H58 1_455 3.146(13) no
C30 . H59 1_455 2.928(11) no
C31 . C32 . 1.38(1) yes
C31 . C33 . 2.495(12) yes
C31 . C34 . 3.524(11) yes
C31 . H36 . 3.350(13) no
C31 . H37 . 2.042(13) no
C31 . H38 . 1.00259(9) no
C31 . H39 . 3.200(12) no
C31 . H40 . 2.545(11) no
C31 . H42 . 3.362(11) no
C31 . H46 1_554 3.074(13) no
C31 . H58 1_455 3.395(12) no
C31 . H59 1_455 3.11(1) no
C32 . C33 . 1.50(1) yes
C32 . C34 . 2.55(1) yes
C32 . H37 . 3.290(11) no
C32 . H38 . 2.03(1) no
C32 . H39 . 2.05(1) no
C32 . H40 . 2.09(1) no
C32 . H41 . 3.33(1) no
C32 . H42 . 2.67(1) no
C32 . H45 . 3.381(12) no
C32 . H55 . 3.34(1) no
C33 . C34 . 1.550(12) yes
C33 . C42 . 3.273(13) yes
C33 . H7 . 3.393(5) no
C33 . H20 . 3.47(1) no
C33 . H38 . 2.612(12) no
C33 . H39 . 1.03767(11) no
C33 . H40 . 1.04916(7) no
C33 . H41 . 2.175(12) no
C33 . H42 . 2.229(13) no
C33 . H52 . 2.908(12) no
C34 . C42 . 2.443(12) yes
C34 . C43 . 2.428(13) yes
C34 . C44 . 3.130(15) yes
C34 . H39 . 2.098(12) no
C34 . H40 . 2.098(13) no
C34 . H41 . 0.93659(9) no
C34 . H42 . 1.1484(1) no
C34 . H47 1_554 3.066(13) no
C34 . H51 . 2.740(12) no
C34 . H52 . 2.463(13) no
C34 . H53 . 3.220(13) no
C34 . H54 . 2.423(13) no
C34 . H55 . 2.774(14) no
C35 . C36 . 1.545(12) yes
C35 . C37 . 2.525(13) yes
C35 . H1 1_545 3.288(15) no
C35 . H2 1_545 3.531(15) no
C35 . H3 1_545 3.091(15) no
C35 . H10 . 3.527(12) no
C35 . H30 1_545 2.959(11) no
C35 . H32 1_545 3.467(11) no
C35 . H33 . 3.424(14) no
C35 . H39 . 3.588(13) no
C35 . H43 . 0.95002(8) no
C35 . H44 . 0.95004(7) no
C35 . H45 . 0.95003(8) no
C35 . H46 . 2.719(14) no
C36 . C37 . 1.342(13) yes
C36 . C38 . 2.403(13) yes
C36 . C39 . 2.722(12) yes
C36 . C40 . 2.325(11) yes
C36 . H1 1_545 3.462(13) no
C36 . H2 1_545 3.171(14) no
C36 . H3 1_545 3.294(13) no
C36 . H8 . 2.950(11) no
C36 . H10 . 3.542(12) no
C36 . H39 . 3.531(12) no
C36 . H43 . 2.063(12) no
C36 . H44 . 2.055(11) no
C36 . H45 . 2.079(13) no
C36 . H46 . 2.082(12) no
C36 . H47 . 3.426(13) no
C37 . C38 . 1.439(12) yes
C37 . C39 . 2.420(12) yes
C37 . C40 . 2.718(11) yes
C37 . H2 1_545 3.088(14) no
C37 . H3 1_545 3.368(13) no
C37 . H8 . 2.959(11) no
C37 . H10 . 3.570(12) no
C37 . H15 1_556 3.476(12) no
C37 . H43 . 3.122(13) no
C37 . H44 . 2.567(13) no
C37 . H45 . 3.122(14) no
C37 . H46 . 1.05487(8) no
C37 . H47 . 2.255(13) no
C37 . H48 . 3.559(12) no
C38 . C39 . 1.414(12) yes
C38 . C40 . 2.374(12) yes
C38 . H6 . 3.016(13) no
C38 . H8 . 3.050(11) no
C38 . H14 1_556 3.489(12) no
C38 . H42 1_556 3.118(13) no
C38 . H46 . 2.173(12) no
C38 . H47 . 1.10445(11) no
C38 . H48 . 2.339(11) no
C38 . H61 1_556 2.948(14) no
C39 . C40 . 1.321(11) yes
C39 . C41 . 2.530(12) yes
C39 . C42 . 3.575(12) yes
C39 . H6 . 2.984(13) no
C39 . H8 . 3.155(11) no
C39 . H46 . 3.387(12) no
C39 . H47 . 2.183(13) no
C39 . H48 . 1.2221(1) no
C39 . H49 . 2.899(12) no
C39 . H50 . 2.549(11) no
C39 . H52 . 3.392(13) no
C39 . H60 1_556 3.107(12) no
C39 . H61 1_556 2.916(14) no
C40 . C41 . 1.59(1) yes
C40 . C42 . 2.553(13) yes
C40 . H8 . 3.16(1) no
C40 . H47 . 3.364(12) no
C40 . H48 . 2.109(11) no
C40 . H49 . 1.901(11) no
C40 . H50 . 2.10(1) no
C40 . H51 . 3.316(13) no
C40 . H52 . 2.503(13) no
C40 . H60 1_556 3.220(12) no
C40 . H61 1_556 3.579(13) no
C41 . C42 . 1.495(14) yes
C41 . C43 . 3.168(13) yes
C41 . H48 . 2.609(13) no
C41 . H49 . 0.90223(9) no
C41 . H50 . 1.00082(8) no
C41 . H51 . 2.025(13) no
C41 . H52 . 1.998(14) no
C41 . H53 . 2.795(13) no
C41 . H60 1_556 3.270(13) no
C42 . C43 . 2.449(12) yes
C42 . H39 . 2.922(13) no
C42 . H41 . 2.624(13) no
C42 . H42 . 3.333(13) no
C42 . H49 . 2.097(14) no
C42 . H50 . 2.027(14) no
C42 . H51 . 0.95005(7) no
C42 . H52 . 0.94999(7) no
C42 . H53 . 2.478(12) no
C42 . H54 . 2.772(12) no
C43 . C44 . 1.514(12) yes
C43 . C45 . 2.524(12) yes
C43 . C46 . 3.437(13) yes
C43 . C50 . 3.259(15) yes
C43 . H22 1_655 3.527(6) no
C43 . H41 . 2.733(14) no
C43 . H42 . 2.359(13) no
C43 . H49 . 3.027(13) no
C43 . H51 . 2.502(12) no
C43 . H52 . 3.229(12) no
C43 . H53 . 0.9500(1) no
C43 . H54 . 0.94996(7) no
C43 . H55 . 2.031(12) no
C43 . H56 . 2.032(13) no
C43 . H57 . 3.545(13) no
C43 . H61 . 3.220(16) no
C44 . C45 . 1.503(11) yes
C44 . C46 . 2.540(13) yes
C44 . C50 . 2.480(15) yes
C44 . H4 1_544 2.937(13) no
C44 . H42 . 2.583(15) no
C44 . H53 . 2.055(13) no
C44 . H54 . 2.004(13) no
C44 . H55 . 0.9500(1) no
C44 . H56 . 0.95002(8) no
C44 . H57 . 2.694(14) no
C44 . H61 . 2.606(16) no
C45 . C46 . 1.376(13) yes
C45 . C47 . 2.390(13) yes
C45 . C48 . 2.822(11) yes
C45 . C49 . 2.369(12) yes
C45 . C50 . 1.347(13) yes
C45 . H4 1_544 2.854(12) no
C45 . H18 1_655 3.596(11) no
C45 . H19 1_655 3.54(1) no
C45 . H42 . 3.436(13) no
C45 . H53 . 2.880(12) no
C45 . H54 . 2.545(12) no
C45 . H55 . 2.022(11) no
C45 . H56 . 1.999(12) no
C45 . H57 . 2.008(13) no
C45 . H58 . 3.296(13) no
C45 . H60 . 3.229(12) no
C45 . H61 . 2.006(14) no
C46 . C47 . 1.357(13) yes
C46 . C48 . 2.384(12) yes
C46 . C49 . 2.701(14) yes
C46 . C50 . 2.302(15) yes
C46 . H4 1_544 3.505(14) no
C46 . H19 1_655 3.259(11) no
C46 . H30 1_645 3.306(13) no
C46 . H31 1_645 3.432(13) no
C46 . H32 1_645 3.524(13) no
C46 . H53 . 3.440(12) no
C46 . H54 . 3.539(13) no
C46 . H55 . 3.222(13) no
C46 . H56 . 2.591(12) no
C46 . H57 . 0.94991(8) no
C46 . H58 . 2.056(13) no
C46 . H59 . 3.356(12) no
C46 . H61 . 3.199(15) no
C47 . C48 . 1.359(13) yes
C47 . C49 . 2.357(15) yes
C47 . C50 . 2.674(16) yes
C47 . H18 1_655 3.386(14) no
C47 . H19 1_655 3.535(15) no
C47 . H30 1_645 3.463(13) no
C47 . H32 1_645 3.328(13) no
C47 . H57 . 2.004(14) no
C47 . H58 . 1.02598(7) no
C47 . H59 . 2.116(13) no
C47 . H60 . 3.309(15) no
C48 . C49 . 1.439(11) yes
C48 . C50 . 2.396(13) yes
C48 . H16 1_655 3.111(11) no
C48 . H18 1_655 3.09(1) no
C48 . H37 1_655 3.334(12) no
C48 . H38 1_655 3.49(1) no
C48 . H57 . 3.229(12) no
C48 . H58 . 2.043(13) no
C48 . H59 . 1.09323(9) no
C48 . H60 . 2.214(11) no
C48 . H61 . 3.285(13) no
C48 . H63 1_554 2.883(14) no
C49 . C50 . 1.325(14) yes
C49 . H16 1_655 3.351(13) no
C49 . H18 1_655 2.952(13) no
C49 . H58 . 3.284(15) no
C49 . H59 . 2.266(12) no
C49 . H60 . 1.08476(9) no
C49 . H61 . 1.990(14) no
C49 . H63 1_554 2.940(16) no
C50 . H4 1_544 3.115(16) no
C50 . H18 1_655 3.217(14) no
C50 . H42 . 3.401(15) no
C50 . H54 . 2.914(15) no
C50 . H55 . 2.609(14) no
C50 . H56 . 3.197(15) no
C50 . H57 . 3.161(15) no
C50 . H59 . 3.417(13) no
C50 . H60 . 1.995(14) no
C50 . H61 . 0.99105(7) no
C51 . C52 . 1.475(12) yes
C51 . H1 1_545 3.502(14) no
C51 . H12 1_545 3.206(12) no
C51 . H13 1_545 3.081(12) no
C51 . H34 . 3.305(12) no
C51 . H49 . 3.289(13) no
C51 . H56 . 3.336(13) no
C51 . H62 . 2.012(12) no
C51 . H63 . 1.972(13) no
C51 . H64 . 2.024(13) no
C52 . H11 1_545 3.491(13) no
C52 . H12 1_545 3.208(14) no
C52 . H13 1_545 3.281(13) no
C52 . H25 1_645 2.954(15) no
C52 . H26 1_645 3.203(15) no
C52 . H59 1_556 3.587(14) no
C52 . H62 . 0.95008(8) no
C52 . H63 . 0.9500(1) no
C52 . H64 . 0.94997(9) no
H1 . H2 . 1.64918(15) no
H1 . H3 . 1.52396(11) no
H1 . H4 . 3.349(15) no
H1 . H13 . 2.563(14) no
H1 . H33 1_565 3.245(8) no
H1 . H43 1_565 2.614(15) no
H1 . H44 1_565 3.465(15) no
H2 . H3 . 1.25804(12) no
H2 . H4 . 2.378(15) no
H2 . H43 1_565 3.267(15) no
H2 . H44 1_565 3.510(15) no
H2 . H46 1_565 3.108(15) no
H2 . H55 1_566 3.590(15) no
H2 . H61 1_566 3.302(15) no
H3 . H4 . 3.300(15) no
H3 . H23 . 3.405(13) no
H3 . H37 1_566 3.272(15) no
H3 . H43 1_565 2.763(15) no
H3 . H44 1_565 2.855(15) no
H3 . H46 1_565 3.126(14) no
H4 . H5 . 2.302(14) no
H4 . H34 1_566 3.592(16) no
H4 . H55 1_566 2.505(13) no
H4 . H56 1_566 2.993(14) no
H4 . H61 1_566 3.219(16) no
H5 . H6 . 2.160(14) no
H5 . H14 1_556 3.349(14) no
H5 . H26 1_655 3.202(14) no
H5 . H27 1_655 2.641(15) no
H5 . H34 1_566 3.411(15) no
H6 . H7 . 3.472(12) no
H6 . H8 . 2.441(13) no
H6 . H9 . 3.475(13) no
H6 . H14 1_556 2.635(13) no
H6 . H27 1_655 2.813(15) no
H6 . H47 . 2.967(12) no
H6 . H48 . 2.711(13) no
H7 . H8 . 1.55131(14) no
H7 . H9 . 2.640(11) no
H7 . H10 . 2.361(11) no
H7 . H11 . 3.072(12) no
H7 . H20 . 2.42(1) no
H7 . H39 . 2.665(5) no
H7 . H40 . 3.341(6) no
H7 . H52 . 3.109(12) no
H8 . H9 . 2.356(11) no
H8 . H10 . 2.153(11) no
H8 . H20 . 3.26(1) no
H8 . H39 . 3.177(5) no
H8 . H45 . 3.549(12) no
H8 . H46 . 3.537(11) no
H8 . H52 . 3.108(13) no
H9 . H10 . 1.58844(13) no
H9 . H15 1_556 2.563(11) no
H9 . H19 . 3.34(1) no
H9 . H20 . 3.25(1) no
H9 . H21 . 2.430(11) no
H9 . H22 . 3.443(12) no
H9 . H23 . 3.416(12) no
H9 . H24 . 2.225(11) no
H9 . H29 . 2.96(1) no
H10 . H15 1_556 3.125(11) no
H10 . H19 . 2.398(11) no
H10 . H20 . 2.10(1) no
H10 . H21 . 2.582(11) no
H10 . H44 . 3.435(12) no
H10 . H45 . 3.129(12) no
H10 . H46 . 3.580(12) no
H11 . H12 . 1.57270(12) no
H11 . H13 . 1.62960(14) no
H11 . H14 . 3.126(13) no
H11 . H40 . 3.412(11) no
H11 . H41 . 3.233(12) no
H11 . H52 . 3.463(12) no
H11 . H64 1_565 2.604(13) no
H12 . H13 . 1.57094(11) no
H12 . H14 . 2.292(12) no
H12 . H33 1_565 3.236(12) no
H12 . H34 1_565 2.778(12) no
H12 . H35 1_565 3.231(13) no
H12 . H62 1_565 3.473(14) no
H12 . H64 1_565 2.610(15) no
H13 . H14 . 3.409(12) no
H13 . H33 1_565 2.518(12) no
H13 . H34 1_565 2.851(13) no
H13 . H35 1_565 3.137(13) no
H13 . H64 1_565 2.655(13) no
H14 . H15 . 2.610(13) no
H14 . H34 1_565 3.556(11) no
H14 . H35 1_565 3.230(12) no
H14 . H40 . 3.351(12) no
H14 . H41 . 3.444(13) no
H14 . H47 1_554 2.703(12) no
H15 . H16 . 2.334(12) no
H15 . H29 1_554 2.816(12) no
H15 . H38 . 3.076(13) no
H15 . H40 . 3.499(13) no
H15 . H46 1_554 2.980(12) no
H15 . H47 1_554 3.429(6) no
H16 . H17 . 3.229(11) no
H16 . H18 . 2.262(11) no
H16 . H28 1_554 3.456(12) no
H16 . H29 1_554 3.113(12) no
H16 . H38 . 2.737(11) no
H16 . H40 . 3.563(12) no
H16 . H59 1_455 2.89(1) no
H16 . H60 1_455 2.945(13) no
H17 . H18 . 1.55121(14) no
H17 . H19 . 2.52(1) no
H17 . H20 . 2.930(11) no
H17 . H21 . 3.597(11) no
H17 . H22 . 2.38(1) no
H17 . H28 1_554 2.731(12) no
H18 . H19 . 2.23(1) no
H18 . H20 . 2.58(1) no
H18 . H22 . 3.28(1) no
H18 . H28 1_554 3.241(13) no
H18 . H59 1_455 3.597(11) no
H18 . H60 1_455 2.860(13) no
H19 . H20 . 1.53637(14) no
H19 . H21 . 2.33(1) no
H19 . H22 . 2.42(1) no
H19 . H53 1_455 3.17(1) no
H19 . H54 1_455 3.310(11) no
H19 . H57 1_455 3.454(12) no
H20 . H21 . 3.369(9) no
H20 . H22 . 3.53(1) no
H20 . H39 . 3.015(11) no
H20 . H40 . 3.25(1) no
H20 . H45 . 3.187(12) no
H21 . H22 . 1.63182(12) no
H21 . H23 . 3.08(1) no
H21 . H24 . 2.77(1) no
H21 . H29 . 2.894(11) no
H21 . H51 1_455 3.273(12) no
H21 . H53 1_455 2.903(5) no
H21 . H54 1_455 3.478(5) no
H22 . H23 . 2.54(1) no
H22 . H24 . 3.036(11) no
H22 . H25 . 3.345(14) no
H22 . H51 1_455 3.119(11) no
H22 . H53 1_455 3.203(6) no
H22 . H54 1_455 2.981(5) no
H23 . H24 . 1.49037(11) no
H23 . H25 . 2.573(15) no
H23 . H29 . 3.434(12) no
H23 . H36 1_566 2.839(12) no
H23 . H37 1_566 3.390(13) no
H24 . H29 . 2.478(11) no
H24 . H35 1_566 3.596(13) no
H24 . H36 1_566 2.422(12) no
H25 . H26 . 2.379(14) no
H25 . H51 1_455 3.445(16) no
H25 . H62 1_465 2.555(15) no
H25 . H63 1_465 3.063(16) no
H25 . H64 1_465 2.766(15) no
H26 . H27 . 2.325(15) no
H26 . H62 1_465 3.507(15) no
H26 . H63 1_465 2.879(15) no
H26 . H64 1_465 2.765(14) no
H27 . H28 . 2.334(16) no
H27 . H31 1_556 2.958(14) no
H27 . H32 1_556 3.578(14) no
H27 . H48 1_455 2.577(14) no
H27 . H50 1_455 3.419(16) no
H28 . H29 . 2.630(11) no
H28 . H31 1_556 3.173(12) no
H28 . H32 1_556 3.414(11) no
H28 . H48 1_455 2.999(11) no
H28 . H50 1_455 3.344(12) no
H29 . H35 1_566 3.261(12) no
H29 . H36 1_566 3.039(12) no
H30 . H31 . 1.30210(11) no
H30 . H32 . 1.12285(9) no
H30 . H43 1_565 2.924(12) no
H30 . H44 1_565 2.617(11) no
H30 . H45 1_565 2.839(11) no
H30 . H57 1_465 2.583(13) no
H30 . H58 1_465 2.880(14) no
H31 . H32 . 1.21696(9) no
H31 . H57 1_465 2.721(12) no
H31 . H58 1_465 3.081(13) no
H32 . H33 1_565 3.359(13) no
H32 . H43 1_565 3.186(11) no
H32 . H44 1_565 3.384(11) no
H32 . H45 1_565 3.26(1) no
H32 . H57 1_465 2.997(12) no
H32 . H58 1_465 2.515(13) no
H33 . H34 . 1.55128(12) no
H33 . H35 . 1.55137(14) no
H33 . H36 . 3.301(14) no
H33 . H43 . 2.552(14) no
H33 . H45 . 3.550(14) no
H34 . H35 . 1.55135(14) no
H34 . H36 . 3.334(13) no
H34 . H55 . 3.585(13) no
H34 . H56 . 3.399(13) no
H35 . H36 . 2.333(13) no
H36 . H37 . 2.568(11) no
H37 . H38 . 2.367(13) no
H37 . H46 1_554 3.395(13) no
H37 . H58 1_455 3.199(13) no
H37 . H59 1_455 2.382(12) no
H38 . H39 . 3.371(12) no
H38 . H40 . 2.245(12) no
H38 . H46 1_554 2.788(13) no
H38 . H59 1_455 2.784(11) no
H39 . H40 . 1.76753(16) no
H39 . H41 . 2.710(12) no
H39 . H42 . 3.015(13) no
H39 . H45 . 2.921(13) no
H39 . H52 . 2.387(12) no
H40 . H41 . 2.341(12) no
H40 . H42 . 2.643(13) no
H40 . H47 1_554 3.333(13) no
H40 . H52 . 3.485(13) no
H41 . H42 . 1.51703(13) no
H41 . H47 1_554 2.683(13) no
H41 . H51 . 2.610(13) no
H41 . H52 . 2.611(13) no
H41 . H53 . 3.469(14) no
H41 . H54 . 2.409(13) no
H41 . H55 . 3.375(15) no
H42 . H47 1_554 2.418(12) no
H42 . H51 . 3.511(12) no
H42 . H52 . 3.539(13) no
H42 . H53 . 3.295(13) no
H42 . H54 . 2.209(12) no
H42 . H55 . 2.068(15) no
H42 . H56 . 3.366(15) no
H42 . H61 . 2.697(15) no
H43 . H44 . 1.55143(11) no
H43 . H45 . 1.55141(13) no
H43 . H46 . 3.343(13) no
H44 . H45 . 1.55138(12) no
H44 . H46 . 2.373(13) no
H45 . H46 . 3.370(14) no
H46 . H47 . 2.597(12) no
H47 . H48 . 2.677(12) no
H47 . H61 1_556 3.092(14) no
H48 . H49 . 3.125(13) no
H48 . H50 . 2.151(12) no
H48 . H52 . 3.514(13) no
H48 . H60 1_556 3.141(12) no
H48 . H61 1_556 3.372(15) no
H49 . H50 . 1.60917(16) no
H49 . H51 . 2.616(14) no
H49 . H52 . 2.735(14) no
H49 . H53 . 2.525(13) no
H49 . H60 1_556 2.852(13) no
H50 . H51 . 2.170(13) no
H50 . H52 . 2.439(14) no
H50 . H53 . 3.301(13) no
H50 . H60 1_556 3.137(13) no
H51 . H52 . 1.55131(14) no
H51 . H53 . 2.446(12) no
H51 . H54 . 2.538(12) no
H52 . H53 . 3.392(12) no
H52 . H54 . 3.477(12) no
H53 . H54 . 1.55126(13) no
H53 . H55 . 2.783(13) no
H53 . H56 . 2.244(12) no
H53 . H57 . 3.359(13) no
H54 . H55 . 2.409(12) no
H54 . H56 . 2.746(14) no
H54 . H61 . 2.782(16) no
H55 . H56 . 1.55123(12) no
H55 . H57 . 3.466(14) no
H55 . H61 . 2.436(15) no
H56 . H57 . 2.414(13) no
H56 . H61 . 3.460(16) no
H57 . H58 . 2.321(13) no
H58 . H59 . 2.361(13) no
H59 . H60 . 2.718(11) no
H59 . H62 1_554 3.517(14) no
H59 . H63 1_554 2.836(13) no
H60 . H61 . 2.235(14) no
H60 . H63 1_554 3.389(16) no
H62 . H63 . 1.55147(13) no
H62 . H64 . 1.55141(11) no
H63 . H64 . 1.55133(13) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_site_symmetry_1
_geom_torsion_atom_site_label_2
_geom_torsion_site_symmetry_2
_geom_torsion_atom_site_label_3
_geom_torsion_site_symmetry_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 . Cu1 . N1 . C8 . -20.2(1) yes
N2 . Cu1 . N1 . C16 . -137.5(1) yes
N2 . Cu1 . N1 . C17 . 103.0(1) yes
N3 . Cu1 . N1 . C8 . 103.5(1) yes
N3 . Cu1 . N1 . C16 . -13.8(1) yes
N3 . Cu1 . N1 . C17 . -133.3(1) yes
N4 . Cu1 . N1 . C8 . -151.1(1) yes
N4 . Cu1 . N1 . C16 . 91.5(1) yes
N4 . Cu1 . N1 . C17 . -27.9(2) yes
N1 . Cu1 . N2 . C2 . -136.2(1) yes
N1 . Cu1 . N2 . C6 . 32.5(1) yes
N3 . Cu1 . N2 . C2 . 121.0(1) yes
N3 . Cu1 . N2 . C6 . -70.3(1) yes
N4 . Cu1 . N2 . C2 . -11.2(2) yes
N4 . Cu1 . N2 . C6 . 157.5(1) yes
N1 . Cu1 . N3 . C10 . -149.1(1) yes
N1 . Cu1 . N3 . C14 . 42.0(1) yes
N2 . Cu1 . N3 . C10 . -45.3(2) yes
N2 . Cu1 . N3 . C14 . 145.9(1) yes
N4 . Cu1 . N3 . C10 . 95.1(1) yes
N4 . Cu1 . N3 . C14 . -73.8(1) yes
N1 . Cu1 . N4 . C25 . -106.0(6) yes
N2 . Cu1 . N4 . C25 . 136.3(6) yes
N3 . Cu1 . N4 . C25 . -3.9(7) yes
N6 . Cu2 . N5 . C34 . 20.8(1) yes
N6 . Cu2 . N5 . C42 . 137.2(1) yes
N6 . Cu2 . N5 . C43 . -102.1(1) yes
N7 . Cu2 . N5 . C34 . -104.4(1) yes
N7 . Cu2 . N5 . C42 . 12.0(1) yes
N7 . Cu2 . N5 . C43 . 132.7(1) yes
N8 . Cu2 . N5 . C34 . 155.1(1) yes
N8 . Cu2 . N5 . C42 . -88.5(1) yes
N8 . Cu2 . N5 . C43 . 32.2(1) yes
N5 . Cu2 . N6 . C28 . 142.2(1) yes
N5 . Cu2 . N6 . C32 . -33.8(1) yes
N7 . Cu2 . N6 . C28 . -113.8(1) yes
N7 . Cu2 . N6 . C32 . 70.1(2) yes
N8 . Cu2 . N6 . C28 . 14.8(2) yes
N8 . Cu2 . N6 . C32 . -161.3(1) yes
N5 . Cu2 . N7 . C36 . 147.7(1) yes
N5 . Cu2 . N7 . C40 . -42.1(1) yes
N6 . Cu2 . N7 . C36 . 43.0(2) yes
N6 . Cu2 . N7 . C40 . -146.8(1) yes
N8 . Cu2 . N7 . C36 . -96.7(1) yes
N8 . Cu2 . N7 . C40 . 73.5(1) yes
N5 . Cu2 . N8 . C51 . 75.6(7) yes
N6 . Cu2 . N8 . C51 . -163.9(7) yes
N7 . Cu2 . N8 . C51 . -25.1(7) yes
Cu1 . N1 . C8 . C7 . -28.0(1) yes
C16 . N1 . C8 . C7 . 87.7(1) yes
C17 . N1 . C8 . C7 . -151.6(1) yes
Cu1 . N1 . C16 . C15 . -37.7(8) yes
C8 . N1 . C16 . C15 . -154.3(9) yes
C17 . N1 . C16 . C15 . 83.6(1) yes
Cu1 . N1 . C17 . C18 . -47.1(9) yes
C8 . N1 . C17 . C18 . 74.1(1) yes
C16 . N1 . C17 . C18 . -165.1(9) yes
Cu1 . N2 . C2 . C1 . -11.9(1) yes
Cu1 . N2 . C2 . C3 . 173.0(8) yes
C6 . N2 . C2 . C1 . 179.6(1) yes
C6 . N2 . C2 . C3 . 4.4(2) yes
Cu1 . N2 . C6 . C5 . -171.8(1) yes
Cu1 . N2 . C6 . C7 . 6.4(1) yes
C2 . N2 . C6 . C5 . -2.2(2) yes
C2 . N2 . C6 . C7 . 176.0(1) yes
Cu1 . N3 . C10 . C9 . 12.4(1) yes
Cu1 . N3 . C10 . C11 . -166.5(8) yes
C14 . N3 . C10 . C9 . -178.8(1) yes
C14 . N3 . C10 . C11 . 2.3(2) yes
Cu1 . N3 . C14 . C13 . 166.9(8) yes
Cu1 . N3 . C14 . C15 . -12.4(1) yes
C10 . N3 . C14 . C13 . -2.7(2) yes
C10 . N3 . C14 . C15 . 178.1(1) yes
Cu1 . N4 . C25 . C26 . 97.4(2) yes
Cu2 . N5 . C34 . C33 . 24.6(1) yes
C42 . N5 . C34 . C33 . -92.5(1) yes
C43 . N5 . C34 . C33 . 151.6(1) yes
Cu2 . N5 . C42 . C41 . 41.7(1) yes
C34 . N5 . C42 . C41 . 161.5(1) yes
C43 . N5 . C42 . C41 . -83.1(2) yes
Cu2 . N5 . C43 . C44 . 42.2(1) yes
C34 . N5 . C43 . C44 . -82.9(1) yes
C42 . N5 . C43 . C44 . 162.5(1) yes
Cu2 . N6 . C28 . C27 . 4.3(1) yes
Cu2 . N6 . C28 . C29 . -171.1(8) yes
C32 . N6 . C28 . C27 . -179.7(1) yes
C32 . N6 . C28 . C29 . 4.9(2) yes
Cu2 . N6 . C32 . C31 . 173.1(7) yes
Cu2 . N6 . C32 . C33 . -3.5(1) yes
C28 . N6 . C32 . C31 . -3.2(2) yes
C28 . N6 . C32 . C33 . -179.8(1) yes
Cu2 . N7 . C36 . C35 . -12.7(1) yes
Cu2 . N7 . C36 . C37 . 169.8(9) yes
C40 . N7 . C36 . C35 . 177.3(1) yes
C40 . N7 . C36 . C37 . -0.2(2) yes
Cu2 . N7 . C40 . C39 . -171.4(8) yes
Cu2 . N7 . C40 . C41 . 13.8(1) yes
C36 . N7 . C40 . C39 . -1.0(2) yes
C36 . N7 . C40 . C41 . -175.7(1) yes
Cu2 . N8 . C51 . C52 . 119.3(9) yes
N2 . C2 . C3 . C4 . -3.6(2) yes
C1 . C2 . C3 . C4 . -178.8(1) yes
C2 . C3 . C4 . C5 . 0.1(2) yes
C3 . C4 . C5 . C6 . 2.0(2) yes
C4 . C5 . C6 . N2 . -1.0(2) yes
C4 . C5 . C6 . C7 . -179.2(1) yes
N2 . C6 . C7 . C8 . -72.0(1) yes
C5 . C6 . C7 . C8 . 106.3(2) yes
C6 . C7 . C8 . N1 . 85.7(1) yes
N3 . C10 . C11 . C12 . 0.8(2) yes
C9 . C10 . C11 . C12 . -178.1(1) yes
C10 . C11 . C12 . C13 . -3.4(2) yes
C11 . C12 . C13 . C14 . 2.9(2) yes
C12 . C13 . C14 . N3 . 0.2(2) yes
C12 . C13 . C14 . C15 . 179.4(1) yes
N3 . C14 . C15 . C16 . -53.8(1) yes
C13 . C14 . C15 . C16 . 127.0(1) yes
C14 . C15 . C16 . N1 . 87.1(1) yes
N1 . C17 . C18 . C19 . -154.6(1) yes
C17 . C18 . C19 . C20 . -96.0(2) yes
C17 . C18 . C19 . C24 . 83.7(2) yes
C18 . C19 . C20 . C21 . 178.6(1) yes
C24 . C19 . C20 . C21 . -1.1(2) yes
C18 . C19 . C24 . C23 . 178.4(1) yes
C20 . C19 . C24 . C23 . -1.9(2) yes
C19 . C20 . C21 . C22 . 3.4(2) yes
C20 . C21 . C22 . C23 . -2.8(3) yes
C21 . C22 . C23 . C24 . -0.1(2) yes
C22 . C23 . C24 . C19 . 2.5(2) yes
N6 . C28 . C29 . C30 . -2.8(2) yes
C27 . C28 . C29 . C30 . -177.8(1) yes
C28 . C29 . C30 . C31 . -1.1(2) yes
C29 . C30 . C31 . C32 . 3.0(2) yes
C30 . C31 . C32 . N6 . -0.8(2) yes
C30 . C31 . C32 . C33 . 175.8(1) yes
N6 . C32 . C33 . C34 . 67.7(1) yes
C31 . C32 . C33 . C34 . -109.0(1) yes
C32 . C33 . C34 . N5 . -78.0(1) yes
N7 . C36 . C37 . C38 . 1.9(2) yes
C35 . C36 . C37 . C38 . -175.4(1) yes
C36 . C37 . C38 . C39 . -2.5(2) yes
C37 . C38 . C39 . C40 . 1.4(2) yes
C38 . C39 . C40 . N7 . 0.3(2) yes
C38 . C39 . C40 . C41 . 174.8(1) yes
N7 . C40 . C41 . C42 . 53.3(2) yes
C39 . C40 . C41 . C42 . -121.5(1) yes
C40 . C41 . C42 . N5 . -89.3(1) yes
N5 . C43 . C44 . C45 . 157.8(1) yes
C43 . C44 . C45 . C46 . 95.9(2) yes
C43 . C44 . C45 . C50 . -81.5(2) yes
C44 . C45 . C46 . C47 . -178.6(1) yes
C50 . C45 . C46 . C47 . -1.1(2) yes
C44 . C45 . C50 . C49 . 179.1(1) yes
C46 . C45 . C50 . C49 . 1.5(2) yes
C45 . C46 . C47 . C48 . -1.1(2) yes
C46 . C47 . C48 . C49 . 2.6(2) yes
C47 . C48 . C49 . C50 . -2.2(2) yes
C48 . C49 . C50 . C45 . 0.2(2) yes
