#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/26/4312636.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_4312636
loop_
_publ_author_name
'Takao Osako'
'Yoshiki Ueno'
'Yoshimitsu Tachi'
'Shinobu Itoh'
_publ_section_title
;
 Structures and Redox Reactivities of Copper Complexes of
 (2-Pyridyl)alkylamine Ligands. Effects of the Alkyl Linker Chain Length
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8087
_journal_page_last               8097
_journal_paper_doi               10.1021/ic034958h
_journal_volume                  42
_journal_year                    2003
_chemical_formula_moiety         'C36 H44 Cu2 F12 N6 P2 S2 '
_chemical_formula_sum            'C36 H44 Cu2 F12 N6 P2 S2'
_chemical_formula_weight         1041.92
_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'
_cell_angle_alpha                90
_cell_angle_beta                 100.077(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.400(1)
_cell_length_b                   36.605(4)
_cell_length_c                   12.980(2)
_cell_measurement_reflns_used    21815
_cell_measurement_temperature    159.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     4397.4(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SAPI91
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9951
_diffrn_measured_fraction_theta_max 0.9951
_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  0.043
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            42831
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.221
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2120.00
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.55
_refine_diff_density_min         -1.72
_refine_ls_extinction_coef       17.4(9)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     586
_refine_ls_number_reflns         6424
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0005Fo² + 3.0000σ²(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                5170
_reflns_number_total             10033
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic034958hsi20030917_070457_3.cif
_cod_data_source_block
'_complex4;[Cu(I)2(S2,BnLPye1)(CH3CN)2](PF6)2___________'
_cod_original_cell_volume        4397.4(8)
_cod_original_formula_sum        'C36 H44 Cu2 F12 N6 P2 S2 '
_cod_database_code               4312636
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
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.25662(9) 0.10367(2) 0.75338(6) 0.0362(2) Uani 1.00 1 d . . .
Cu2 Cu 0.33390(9) 0.30419(2) 0.45698(6) 0.0343(2) Uani 1.00 1 d . . .
S1 S 0.3356(2) 0.15846(4) 0.7045(1) 0.0363(4) Uani 1.00 1 d . . .
S2 S 0.4691(2) 0.18268(4) 0.8301(1) 0.0328(4) Uani 1.00 1 d . . .
P1 P 0.6946(2) 0.05856(5) 0.1472(1) 0.0466(6) Uani 1.00 1 d . . .
P2 P 0.7986(4) 0.2233(1) 0.5444(3) 0.130(2) Uani 1.00 1 d . . .
F1 F 0.8026(7) 0.0863(2) 0.2082(4) 0.114(2) Uani 1.00 1 d . . .
F2 F 0.8150(8) 0.0507(2) 0.0801(6) 0.132(3) Uani 1.00 1 d . . .
F3 F 0.5878(8) 0.0299(2) 0.0847(5) 0.120(3) Uani 1.00 1 d . . .
F4 F 0.5788(8) 0.0676(2) 0.2154(7) 0.147(3) Uani 1.00 1 d . . .
F5 F 0.6366(8) 0.0884(2) 0.0630(6) 0.128(3) Uani 1.00 1 d . . .
F6 F 0.7484(9) 0.0283(2) 0.2281(7) 0.157(3) Uani 1.00 1 d . . .
F7 F 0.756(3) 0.2361(6) 0.643(1) 0.46(1) Uani 1.00 1 d . . .
F8 F 0.922(1) 0.2446(5) 0.5739(7) 0.242(7) Uani 1.00 1 d . . .
F9 F 0.821(1) 0.2232(4) 0.4383(5) 0.205(5) Uani 1.00 1 d . . .
F10 F 0.688(1) 0.1961(4) 0.529(2) 0.49(1) Uani 1.00 1 d . . .
F11 F 0.679(1) 0.2553(4) 0.5124(9) 0.209(5) Uani 1.00 1 d . . .
F12 F 0.888(2) 0.1919(4) 0.592(1) 0.340(8) Uani 1.00 1 d . . .
N1 N 0.4331(7) 0.0765(1) 0.6975(4) 0.040(2) Uani 1.00 1 d . . .
N2 N 0.0896(8) 0.0915(2) 0.6357(5) 0.055(2) Uani 1.00 1 d . . .
N3 N 0.2662(6) 0.2537(1) 0.3787(4) 0.034(1) Uani 1.00 1 d . . .
N4 N 0.1401(9) 0.3259(2) 0.4692(6) 0.066(3) Uani 1.00 1 d . . .
N5 N 0.2440(6) 0.0833(2) 0.8877(4) 0.038(2) Uani 1.00 1 d . . .
N6 N 0.4811(8) 0.3072(2) 0.5846(5) 0.057(2) Uani 1.00 1 d . . .
C1 C 0.4655(9) 0.3606(2) 0.1302(6) 0.053(2) Uani 1.00 1 d . . .
C2 C 0.5375(8) 0.3944(2) 0.1804(6) 0.047(2) Uani 1.00 1 d . . .
C3 C 0.5003(8) 0.4497(2) 0.2782(5) 0.041(2) Uani 1.00 1 d . . .
C4 C 0.6379(9) 0.0316(2) 0.7591(6) 0.045(2) Uani 1.00 1 d . . .
C5 C 0.7708(9) 0.4543(2) 0.2991(7) 0.055(2) Uani 1.00 1 d . . .
C6 C 0.898(1) 0.4717(3) 0.2825(8) 0.067(3) Uani 1.00 1 d . . .
C7 C 0.891(1) 0.5030(3) 0.2249(7) 0.066(3) Uani 1.00 1 d . . .
C8 C 0.759(1) 0.5174(2) 0.1845(7) 0.064(3) Uani 1.00 1 d . . .
C9 C 0.633(1) -0.0008(2) 0.7016(6) 0.051(2) Uani 1.00 1 d . . .
C10 C 0.3703(9) 0.4411(2) 0.0952(6) 0.051(2) Uani 1.00 1 d . . .
C11 C 0.226(1) 0.4615(2) 0.0991(6) 0.061(3) Uani 1.00 1 d . . .
C12 C 0.095(1) 0.4385(2) 0.0764(6) 0.052(2) Uani 1.00 1 d . . .
C13 C -0.020(1) 0.4471(3) -0.0056(6) 0.072(3) Uani 1.00 1 d . . .
C14 C -0.138(1) 0.4243(3) -0.0260(6) 0.076(3) Uani 1.00 1 d . . .
C15 C -0.142(1) 0.3942(3) 0.0352(6) 0.067(3) Uani 1.00 1 d . . .
C16 C -0.0270(9) 0.3872(3) 0.1135(6) 0.058(3) Uani 1.00 1 d . . .
C17 C 0.4673(8) 0.2702(2) 0.2858(6) 0.040(2) Uani 1.00 1 d . . .
C18 C 0.3175(8) 0.2534(2) 0.2773(5) 0.038(2) Uani 1.00 1 d . . .
C19 C 0.325(1) 0.2228(2) 0.4475(6) 0.049(2) Uani 1.00 1 d . . .
C20 C 0.289(2) 0.1848(2) 0.4023(7) 0.095(4) Uani 1.00 1 d . . .
C21 C 0.159(2) 0.1682(3) 0.4090(8) 0.126(5) Uani 1.00 1 d . . .
C22 C 0.098(1) 0.1351(3) 0.358(1) 0.099(4) Uani 1.00 1 d . . .
C23 C 0.198(2) 0.1184(3) 0.323(1) 0.147(7) Uani 1.00 1 d . . .
C24 C 0.328(1) 0.1271(3) 0.3099(8) 0.095(4) Uani 1.00 1 d . . .
C25 C 0.387(2) 0.1669(3) 0.3529(8) 0.139(6) Uani 1.00 1 d . . .
C26 C 0.1062(8) 0.2538(2) 0.3590(8) 0.059(3) Uani 1.00 1 d . . .
C27 C 0.0379(9) 0.2902(3) 0.322(1) 0.078(3) Uani 1.00 1 d . . .
C28 C 0.022(1) 0.3167(3) 0.402(1) 0.078(4) Uani 1.00 1 d . . .
C29 C -0.108(1) 0.3313(4) 0.406(1) 0.112(5) Uani 1.00 1 d . . .
C30 C -0.135(1) 0.3551(4) 0.469(1) 0.100(5) Uani 1.00 1 d . . .
C31 C -0.022(1) 0.3657(2) 0.546(1) 0.088(4) Uani 1.00 1 d . . .
C32 C 0.129(1) 0.3495(2) 0.5427(9) 0.093(4) Uani 1.00 1 d . . .
C33 C 0.2402(7) 0.0653(2) 0.9580(6) 0.043(2) Uani 1.00 1 d . . .
C34 C 0.233(1) 0.4583(3) 0.5477(7) 0.085(4) Uani 1.00 1 d . . .
C35 C 0.583(1) 0.3128(3) 0.6415(6) 0.070(3) Uani 1.00 1 d . . .
C36 C 0.720(1) 0.3206(4) 0.7107(8) 0.121(5) Uani 1.00 1 d . . .
H1 H 0.5367(9) 0.3427(2) 0.1238(6) 0.067(3) Uiso 1.00 1 c . . .
H2 H 0.4158(9) 0.3671(2) 0.0625(6) 0.067(3) Uiso 1.00 1 c . . .
H3 H 0.5905(8) 0.3875(2) 0.2468(6) 0.061(3) Uiso 1.00 1 c . . .
H4 H 0.6018(8) 0.4039(2) 0.1383(6) 0.061(3) Uiso 1.00 1 c . . .
H5 H 0.5235(8) 0.4367(2) 0.3424(5) 0.051(2) Uiso 1.00 1 c . . .
H6 H 0.4316(8) 0.4682(2) 0.2846(5) 0.051(2) Uiso 1.00 1 c . . .
H7 H 0.7765(9) 0.4325(2) 0.3396(7) 0.068(3) Uiso 1.00 1 c . . .
H8 H 0.989(1) 0.4613(3) 0.3105(8) 0.083(3) Uiso 1.00 1 c . . .
H9 H 0.977(1) 0.5149(3) 0.2138(7) 0.083(3) Uiso 1.00 1 c . . .
H10 H 0.752(1) 0.5391(2) 0.1441(7) 0.082(4) Uiso 1.00 1 c . . .
H11 H 0.542(1) -0.0114(2) 0.6739(6) 0.064(3) Uiso 1.00 1 c . . .
H12 H 0.3670(9) 0.4310(2) 0.0273(6) 0.063(3) Uiso 1.00 1 c . . .
H13 H 0.4485(9) 0.4578(2) 0.1099(6) 0.063(3) Uiso 1.00 1 c . . .
H14 H 0.216(1) 0.4808(2) 0.0496(6) 0.073(3) Uiso 1.00 1 c . . .
H15 H 0.231(1) 0.4713(2) 0.1675(6) 0.073(3) Uiso 1.00 1 c . . .
H16 H -0.014(1) 0.4683(3) -0.0468(6) 0.086(4) Uiso 1.00 1 c . . .
H17 H -0.218(1) 0.4299(3) -0.0799(6) 0.088(4) Uiso 1.00 1 c . . .
H18 H -0.223(1) 0.3781(3) 0.0220(6) 0.079(3) Uiso 1.00 1 c . . .
H19 H -0.0304(9) 0.3658(3) 0.1543(6) 0.067(3) Uiso 1.00 1 c . . .
H20 H 0.4966(8) 0.2694(2) 0.2194(6) 0.050(2) Uiso 1.00 1 c . . .
H21 H 0.5330(8) 0.2564(2) 0.3348(6) 0.050(2) Uiso 1.00 1 c . . .
H22 H 0.2521(8) 0.2670(2) 0.2277(5) 0.046(2) Uiso 1.00 1 c . . .
H23 H 0.3201(8) 0.2288(2) 0.2541(5) 0.046(2) Uiso 1.00 1 c . . .
H24 H 0.289(1) 0.2248(2) 0.5110(6) 0.062(3) Uiso 1.00 1 c . . .
H25 H 0.428(1) 0.2250(2) 0.4616(6) 0.062(3) Uiso 1.00 1 c . . .
H26 H 0.102(2) 0.1798(3) 0.4536(8) 0.154(7) Uiso 1.00 1 c . . .
H27 H -0.000(1) 0.1274(3) 0.348(1) 0.115(4) Uiso 1.00 1 c . . .
H28 H 0.172(2) 0.0941(3) 0.302(1) 0.19(1) Uiso 1.00 1 c . . .
H29 H 0.387(1) 0.1103(3) 0.2804(8) 0.118(5) Uiso 1.00 1 c . . .
H30 H 0.478(2) 0.1769(3) 0.3467(8) 0.179(9) Uiso 1.00 1 c . . .
H31 H 0.0740(8) 0.2356(2) 0.3080(8) 0.071(3) Uiso 1.00 1 c . . .
H32 H 0.0740(8) 0.2479(2) 0.4224(8) 0.071(3) Uiso 1.00 1 c . . .
H33 H 0.0995(9) 0.3009(3) 0.280(1) 0.093(4) Uiso 1.00 1 c . . .
H34 H -0.0547(9) 0.2861(3) 0.281(1) 0.093(4) Uiso 1.00 1 c . . .
H35 H -0.187(1) 0.3223(4) 0.357(1) 0.142(7) Uiso 1.00 1 c . . .
H36 H -0.227(1) 0.3659(4) 0.465(1) 0.123(5) Uiso 1.00 1 c . . .
H37 H -0.039(1) 0.3824(2) 0.599(1) 0.116(5) Uiso 1.00 1 c . . .
H38 H 0.210(1) 0.3566(2) 0.5927(9) 0.122(6) Uiso 1.00 1 c . . .
H39 H 0.140(1) 0.4569(3) 0.5654(7) 0.104(4) Uiso 1.00 1 c . . .
H40 H 0.252(1) 0.4828(3) 0.5300(7) 0.104(4) Uiso 1.00 1 c . . .
H41 H 0.303(1) 0.4508(3) 0.6058(7) 0.104(4) Uiso 1.00 1 c . . .
H42 H 0.778(1) 0.3365(4) 0.6775(8) 0.138(6) Uiso 1.00 1 c . . .
H43 H 0.702(1) 0.3315(4) 0.7737(8) 0.138(6) Uiso 1.00 1 c . . .
H44 H 0.769(1) 0.2980(4) 0.7261(8) 0.138(6) 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)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
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)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
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
S1 . Cu1 . N1 . 90.28(14) yes
S1 . Cu1 . N2 . 103.30(18) yes
N1 . Cu1 . N2 . 100.6(3) yes
S1 . Cu1 . N5 . 132.36(18) yes
N1 . Cu1 . N5 . 107.3(2) yes
N2 . Cu1 . N5 . 115.7(2) yes
N3 . Cu2 . N4 . 100.3(3) yes
N3 . Cu2 . N6 . 123.6(2) yes
N4 . Cu2 . N6 . 115.0(3) yes
Cu1 . S1 . S2 . 109.94(9) yes
F1 . P1 . F2 . 86.1(4) yes
F1 . P1 . F3 . 178.8(4) yes
F2 . P1 . F3 . 92.8(4) yes
F1 . P1 . F4 . 91.8(4) yes
F2 . P1 . F4 . 177.9(4) yes
F3 . P1 . F4 . 89.3(4) yes
F1 . P1 . F5 . 91.0(4) yes
F2 . P1 . F5 . 86.4(5) yes
F3 . P1 . F5 . 89.5(4) yes
F4 . P1 . F5 . 93.2(5) yes
F1 . P1 . F6 . 90.8(4) yes
F2 . P1 . F6 . 93.6(5) yes
F3 . P1 . F6 . 88.7(4) yes
F4 . P1 . F6 . 86.7(5) yes
F5 . P1 . F6 . 178.2(4) yes
F7 . P2 . F8 . 85.7(14) yes
F7 . P2 . F9 . 160.2(8) yes
F8 . P2 . F9 . 90.5(5) yes
F7 . P2 . F10 . 92.2(14) yes
F8 . P2 . F10 . 167.9(10) yes
F9 . P2 . F10 . 95.4(12) yes
F7 . P2 . F11 . 73.4(6) yes
F8 . P2 . F11 . 99.9(10) yes
F9 . P2 . F11 . 88.2(7) yes
F10 . P2 . F11 . 90.8(7) yes
F7 . P2 . F12 . 95.8(8) yes
F8 . P2 . F12 . 86.4(10) yes
F9 . P2 . F12 . 103.4(9) yes
F10 . P2 . F12 . 81.9(11) yes
F11 . P2 . F12 . 166.8(10) yes
Cu2 . N3 . C18 . 108.2(4) yes
Cu2 . N3 . C19 . 108.7(4) yes
C18 . N3 . C19 . 112.5(5) yes
Cu2 . N3 . C26 . 106.7(4) yes
C18 . N3 . C26 . 109.0(6) yes
C19 . N3 . C26 . 111.5(6) yes
Cu2 . N4 . C28 . 120.7(6) yes
Cu2 . N4 . C32 . 120.6(8) yes
C28 . N4 . C32 . 118.7(9) yes
Cu1 . N5 . C33 . 167.3(6) yes
Cu2 . N6 . C35 . 163.5(6) yes
C2 . C1 . H1 . 109.5(8) no
C2 . C1 . H2 . 107.9(8) no
H1 . C1 . H2 . 109.4(1) no
C1 . C2 . H3 . 107.6(8) no
C1 . C2 . H4 . 109.6(8) no
H3 . C2 . H4 . 109.5(1) no
H5 . C3 . H6 . 109.5(9) no
C6 . C5 . H7 . 119.9(1) no
C5 . C6 . C7 . 120.6(9) yes
C5 . C6 . H8 . 119.7(1) no
C7 . C6 . H8 . 119.7(1) no
C6 . C7 . C8 . 118.9(9) yes
C6 . C7 . H9 . 120.8(1) no
C8 . C7 . H9 . 120.2(1) no
C7 . C8 . H10 . 120.1(1) no
C4 . C9 . H11 . 119.6(9) no
C11 . C10 . H12 . 109.2(8) no
C11 . C10 . H13 . 109.5(8) no
H12 . C10 . H13 . 109.5(1) no
C10 . C11 . C12 . 114.9(6) yes
C10 . C11 . H14 . 108.4(9) no
C12 . C11 . H14 . 108.1(9) no
C10 . C11 . H15 . 107.8(9) no
C12 . C11 . H15 . 108.0(9) no
H14 . C11 . H15 . 109.5(1) no
C11 . C12 . C13 . 121.6(8) yes
C12 . C13 . C14 . 119.6(9) yes
C12 . C13 . H16 . 119.8(1) no
C14 . C13 . H16 . 120.6(1) no
C13 . C14 . C15 . 118.6(8) yes
C13 . C14 . H17 . 120.8(1) no
C15 . C14 . H17 . 120.6(1) no
C14 . C15 . C16 . 119.0(10) yes
C14 . C15 . H18 . 119.7(1) no
C16 . C15 . H18 . 121.3(1) no
C15 . C16 . H19 . 117.8(1) no
C18 . C17 . H20 . 109.5(7) no
C18 . C17 . H21 . 108.6(7) no
H20 . C17 . H21 . 109.5(9) no
N3 . C18 . C17 . 111.9(5) yes
N3 . C18 . H22 . 108.9(7) no
C17 . C18 . H22 . 108.6(7) no
N3 . C18 . H23 . 108.6(7) no
C17 . C18 . H23 . 109.3(7) no
H22 . C18 . H23 . 109.5(9) no
N3 . C19 . C20 . 115.3(7) yes
N3 . C19 . H24 . 108.0(8) no
C20 . C19 . H24 . 108.1(9) no
N3 . C19 . H25 . 108.2(8) no
C20 . C19 . H25 . 107.7(9) no
H24 . C19 . H25 . 109.5(1) no
C19 . C20 . C21 . 121.3(9) yes
C19 . C20 . C25 . 119.3(12) yes
C21 . C20 . C25 . 119.4(11) yes
C20 . C21 . C22 . 128.5(12) yes
C20 . C21 . H26 . 115.9(1) no
C22 . C21 . H26 . 115.7(1) no
C21 . C22 . C23 . 107.8(13) yes
C21 . C22 . H27 . 127.0(1) no
C23 . C22 . H27 . 125.1(2) no
C22 . C23 . C24 . 134.5(14) yes
C22 . C23 . H28 . 112.7(2) no
C24 . C23 . H28 . 112.8(2) no
C23 . C24 . C25 . 116.2(11) yes
C23 . C24 . H29 . 121.4(1) no
C25 . C24 . H29 . 122.2(1) no
C20 . C25 . C24 . 112.0(13) yes
C20 . C25 . H30 . 122.7(2) no
C24 . C25 . H30 . 125.2(1) no
N3 . C26 . C27 . 114.6(6) yes
N3 . C26 . H31 . 108.0(9) no
C27 . C26 . H31 . 109.4(9) no
N3 . C26 . H32 . 108.5(9) no
C27 . C26 . H32 . 106.8(9) no
H31 . C26 . H32 . 109.5(1) no
C26 . C27 . C28 . 117.1(10) yes
C26 . C27 . H33 . 106.1(1) no
C28 . C27 . H33 . 106.9(1) no
C26 . C27 . H34 . 109.2(1) no
C28 . C27 . H34 . 107.9(1) no
H33 . C27 . H34 . 109.5(1) no
N4 . C28 . C27 . 117.2(7) yes
N4 . C28 . C29 . 122.2(12) yes
C27 . C28 . C29 . 120.6(12) yes
C28 . C29 . C30 . 126.5(16) yes
C28 . C29 . H35 . 116.5(2) no
C30 . C29 . H35 . 116.9(2) no
C29 . C30 . C31 . 116.9(13) yes
C29 . C30 . H36 . 122.9(2) no
C31 . C30 . H36 . 120.2(2) no
C30 . C31 . C32 . 117.6(9) yes
C30 . C31 . H37 . 120.0(1) no
C32 . C31 . H37 . 122.5(1) no
N4 . C32 . C31 . 117.9(12) yes
N4 . C32 . H38 . 121.3(1) no
C31 . C32 . H38 . 120.7(1) no
H39 . C34 . H40 . 109.5(1) no
H39 . C34 . H41 . 109.5(1) no
H40 . C34 . H41 . 109.5(1) no
N6 . C35 . C36 . 176.8(9) yes
C35 . C36 . H42 . 110.7(1) no
C35 . C36 . H43 . 110.1(1) no
H42 . C36 . H43 . 109.5(2) no
C35 . C36 . H44 . 107.6(1) no
H42 . C36 . H44 . 109.5(2) no
H43 . C36 . H44 . 109.5(2) 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 . S1 . 2.2673(17) yes
Cu1 . N1 . 2.165(6) yes
Cu1 . N2 . 2.039(7) yes
Cu1 . N5 . 1.919(6) yes
Cu2 . N3 . 2.150(5) yes
Cu2 . N4 . 2.020(7) yes
Cu2 . N6 . 1.967(7) yes
S1 . S2 . 2.074(2) yes
P1 . F1 . 1.550(6) yes
P1 . F2 . 1.571(6) yes
P1 . F3 . 1.575(6) yes
P1 . F4 . 1.555(6) yes
P1 . F5 . 1.572(6) yes
P1 . F6 . 1.548(6) yes
P2 . F7 . 1.482(14) yes
P2 . F8 . 1.398(12) yes
P2 . F9 . 1.429(8) yes
P2 . F10 . 1.426(17) yes
P2 . F11 . 1.63(1) yes
P2 . F12 . 1.492(9) yes
N3 . C18 . 1.479(8) yes
N3 . C19 . 1.487(8) yes
N3 . C26 . 1.481(9) yes
N4 . C28 . 1.333(13) yes
N4 . C32 . 1.306(11) yes
N5 . C33 . 1.130(8) yes
N6 . C35 . 1.12(1) yes
C1 . C2 . 1.501(11) yes
C1 . H1 . 0.95(1) no
C1 . H2 . 0.95(1) no
C2 . H3 . 0.95(1) no
C2 . H4 . 0.950(9) no
C3 . H5 . 0.950(9) no
C3 . H6 . 0.95(1) no
C4 . C9 . 1.40(1) yes
C5 . C6 . 1.402(11) yes
C5 . H7 . 0.95(1) no
C6 . C7 . 1.363(12) yes
C6 . H8 . 0.95(1) no
C7 . C8 . 1.370(12) yes
C7 . H9 . 0.95(1) no
C8 . H10 . 0.95(1) no
C9 . H11 . 0.95(1) no
C10 . C11 . 1.558(11) yes
C10 . H12 . 0.95(1) no
C10 . H13 . 0.95(1) no
C11 . C12 . 1.477(12) yes
C11 . H14 . 0.95(1) no
C11 . H15 . 0.95(1) no
C12 . C13 . 1.412(12) yes
C13 . C14 . 1.381(14) yes
C13 . H16 . 0.95(1) no
C14 . C15 . 1.363(13) yes
C14 . H17 . 0.95(1) no
C15 . C16 . 1.372(11) yes
C15 . H18 . 0.95(1) no
C16 . H19 . 0.95(1) no
C17 . C18 . 1.52(1) yes
C17 . H20 . 0.950(9) no
C17 . H21 . 0.950(9) no
C18 . H22 . 0.950(9) no
C18 . H23 . 0.950(9) no
C19 . C20 . 1.525(11) yes
C19 . H24 . 0.950(9) no
C19 . H25 . 0.95(1) no
C20 . C21 . 1.382(17) yes
C20 . C25 . 1.380(15) yes
C21 . C22 . 1.451(14) yes
C21 . H26 . 0.95(1) no
C22 . C23 . 1.271(16) yes
C22 . H27 . 0.95(2) no
C23 . C24 . 1.307(16) yes
C23 . H28 . 0.95(2) no
C24 . C25 . 1.620(17) yes
C24 . H29 . 0.95(1) no
C25 . H30 . 0.95(2) no
C26 . C27 . 1.520(12) yes
C26 . H31 . 0.95(1) no
C26 . H32 . 0.95(1) no
C27 . C28 . 1.445(14) yes
C27 . H33 . 0.95(1) no
C27 . H34 . 0.95(1) no
C28 . C29 . 1.340(12) yes
C29 . C30 . 1.246(17) yes
C29 . H35 . 0.95(2) no
C30 . C31 . 1.381(16) yes
C30 . H36 . 0.95(2) no
C31 . C32 . 1.543(15) yes
C31 . H37 . 0.95(1) no
C32 . H38 . 0.95(2) no
C34 . H39 . 0.95(1) no
C34 . H40 . 0.95(1) no
C34 . H41 . 0.95(1) no
C35 . C36 . 1.460(12) yes
C36 . H42 . 0.95(2) no
C36 . H43 . 0.95(1) no
C36 . H44 . 0.95(2) 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 . Cu2 4_555 4.2680(12) yes
Cu1 . S1 . 2.2673(17) yes
Cu1 . S2 . 3.5565(18) yes
Cu1 . N1 . 2.165(6) yes
Cu1 . N2 . 2.039(7) yes
Cu1 . N4 4_555 4.095(7) yes
Cu1 . N5 . 1.919(6) yes
Cu1 . C1 4_555 3.037(7) yes
Cu1 . C2 4_555 2.958(7) yes
Cu1 . C3 4_555 2.984(7) yes
Cu1 . C10 4_555 2.967(7) yes
Cu1 . C11 4_555 3.094(7) yes
Cu1 . C12 4_555 2.958(7) yes
Cu1 . C13 4_555 4.296(8) yes
Cu1 . C15 4_555 4.284(9) yes
Cu1 . C16 4_555 2.970(8) yes
Cu1 . C33 . 3.032(8) yes
Cu1 . H1 4_555 3.893(7) no
Cu1 . H2 4_555 3.288(7) no
Cu1 . H3 4_555 3.171(7) no
Cu1 . H4 4_555 3.812(7) no
Cu1 . H5 4_555 2.967(7) no
Cu1 . H6 4_555 3.090(7) no
Cu1 . H8 4_455 3.633(9) no
Cu1 . H12 4_555 3.516(7) no
Cu1 . H13 4_555 3.600(7) no
Cu1 . H14 4_555 4.043(7) no
Cu1 . H15 4_555 2.954(7) no
Cu1 . H19 4_555 2.995(9) no
Cu1 . H33 4_555 3.830(9) no
Cu2 . S1 4_554 3.5532(18) yes
Cu2 . S2 4_554 2.3001(18) yes
Cu2 . F11 . 3.663(9) yes
Cu2 . N3 . 2.150(5) yes
Cu2 . N4 . 2.020(7) yes
Cu2 . N5 4_554 4.270(6) yes
Cu2 . N6 . 1.967(7) yes
Cu2 . C17 . 3.006(6) yes
Cu2 . C18 . 2.966(6) yes
Cu2 . C19 . 2.981(6) yes
Cu2 . C26 . 2.941(7) yes
Cu2 . C27 . 3.059(9) yes
Cu2 . C28 . 2.934(9) yes
Cu2 . C29 . 4.209(11) yes
Cu2 . C32 . 2.910(9) yes
Cu2 . C35 . 3.061(8) yes
Cu2 . H20 . 3.889(6) no
Cu2 . H21 . 3.181(6) no
Cu2 . H22 . 3.240(6) no
Cu2 . H23 . 3.801(6) no
Cu2 . H23 4_555 4.065(6) no
Cu2 . H24 . 3.037(7) no
Cu2 . H25 . 3.028(6) no
Cu2 . H31 . 3.789(8) no
Cu2 . H32 . 3.167(7) no
Cu2 . H33 . 2.90(1) no
Cu2 . H34 . 4.009(9) no
Cu2 . H38 . 2.975(8) no
S1 . S2 . 2.074(2) yes
S1 . N1 . 3.143(6) yes
S1 . N2 . 3.380(6) yes
S1 . N3 4_555 4.048(5) yes
S1 . N4 4_555 4.209(6) yes
S1 . N5 . 3.832(6) yes
S1 . C1 4_555 1.824(8) yes
S1 . C2 4_555 2.765(8) yes
S1 . C3 4_555 4.296(7) yes
S1 . C10 4_555 3.944(7) yes
S1 . C16 4_555 3.795(8) yes
S1 . C17 4_555 3.002(7) yes
S1 . C18 4_555 3.375(7) yes
S1 . C19 . 4.072(7) yes
S1 . C20 . 3.989(9) yes
S1 . C21 . 3.921(12) yes
S1 . C27 4_555 3.90(1) yes
S1 . H1 4_555 2.316(8) no
S1 . H2 4_555 2.309(7) no
S1 . H3 4_555 2.901(8) no
S1 . H4 4_555 3.601(7) no
S1 . H5 4_555 4.167(7) no
S1 . H12 4_555 4.043(7) no
S1 . H19 4_555 3.502(8) no
S1 . H20 4_555 3.033(6) no
S1 . H21 4_555 3.862(7) no
S1 . H22 4_555 2.868(7) no
S1 . H23 4_555 4.183(7) no
S1 . H24 . 3.466(7) no
S1 . H25 . 4.192(7) no
S1 . H26 . 3.679(13) no
S1 . H33 4_555 2.98(1) no
S2 . F11 4_555 3.61(1) yes
S2 . N1 . 4.240(5) yes
S2 . N3 4_555 3.142(5) yes
S2 . N4 4_555 3.857(6) yes
S2 . N6 4_555 3.306(6) yes
S2 . C1 4_555 3.036(7) yes
S2 . C2 4_555 3.546(7) yes
S2 . C17 4_555 1.818(7) yes
S2 . C18 4_555 2.763(7) yes
S2 . C19 4_555 4.102(7) yes
S2 . C26 4_555 4.199(7) yes
S2 . C27 4_555 4.156(8) yes
S2 . C29 4_655 3.959(13) yes
S2 . C30 4_655 4.085(14) yes
S2 . C35 4_555 4.001(8) yes
S2 . H1 4_555 3.006(7) no
S2 . H2 4_555 3.877(7) no
S2 . H3 4_555 3.084(7) no
S2 . H20 4_555 2.310(7) no
S2 . H21 4_555 2.308(6) no
S2 . H22 4_555 2.892(7) no
S2 . H23 4_555 3.598(7) no
S2 . H25 4_555 3.837(7) no
S2 . H33 4_555 3.473(8) no
S2 . H35 4_655 3.192(11) no
S2 . H36 4_655 3.552(15) no
P1 . F1 . 1.550(6) yes
P1 . F2 . 1.571(6) yes
P1 . F3 . 1.575(6) yes
P1 . F4 . 1.555(6) yes
P1 . F5 . 1.572(6) yes
P1 . F6 . 1.548(6) yes
P1 . C31 4_654 4.210(8) yes
P1 . H5 4_554 4.005(7) no
P1 . H6 3_645 3.676(7) no
P1 . H7 4_554 4.209(8) no
P1 . H9 3_745 3.66(1) no
P1 . H11 2_656 3.890(7) no
P1 . H15 3_645 3.988(8) no
P1 . H17 4_655 3.519(9) no
P1 . H29 . 4.085(11) no
P1 . H36 4_654 3.793(16) no
P1 . H37 4_654 3.449(9) no
P1 . H40 3_645 3.691(11) no
P1 . H41 4_554 3.640(12) no
P1 . H42 4_554 3.926(15) no
P2 . F7 . 1.482(14) yes
P2 . F8 . 1.398(12) yes
P2 . F9 . 1.429(8) yes
P2 . F10 . 1.426(17) yes
P2 . F11 . 1.63(1) yes
P2 . F12 . 1.492(9) yes
P2 . C26 1_655 4.224(9) yes
P2 . C27 4_655 3.934(12) yes
P2 . C35 . 4.162(12) yes
P2 . C36 . 4.295(16) yes
P2 . H1 4_555 3.722(8) no
P2 . H18 4_655 3.725(12) no
P2 . H19 4_655 3.80(1) no
P2 . H20 4_555 3.943(7) no
P2 . H21 . 3.568(8) no
P2 . H25 . 3.47(1) no
P2 . H26 1_655 3.639(17) no
P2 . H30 . 3.979(18) no
P2 . H31 4_655 4.19(1) no
P2 . H32 1_655 3.385(9) no
P2 . H33 4_655 3.886(11) no
P2 . H34 4_655 3.160(12) no
P2 . H43 4_554 4.008(12) no
P2 . H44 . 3.654(16) no
P2 . H44 4_554 4.166(11) no
F1 . F2 . 2.131(9) yes
F1 . F3 . 3.125(8) yes
F1 . F4 . 2.230(9) yes
F1 . F5 . 2.227(9) yes
F1 . F6 . 2.207(9) yes
F1 . C7 3_745 4.179(13) yes
F1 . C13 4_655 3.988(11) yes
F1 . C14 4_655 3.42(1) yes
F1 . C15 4_655 4.25(1) yes
F1 . C22 1_655 3.576(13) yes
F1 . C23 1_655 3.936(18) yes
F1 . C30 4_654 3.903(17) yes
F1 . C31 4_654 3.38(1) yes
F1 . C35 4_554 4.244(12) yes
F1 . C36 4_554 3.498(16) yes
F1 . H9 3_745 3.378(13) no
F1 . H16 4_655 3.893(12) no
F1 . H17 4_655 2.85(1) no
F1 . H27 1_655 2.800(13) no
F1 . H28 1_655 3.486(17) no
F1 . H29 . 4.264(14) no
F1 . H36 4_654 3.579(17) no
F1 . H37 4_654 2.51(1) no
F1 . H39 4_654 4.246(13) no
F1 . H42 4_554 2.859(17) no
F1 . H43 4_554 3.311(15) no
F1 . H44 4_554 4.257(17) no
F2 . F3 . 2.28(1) yes
F2 . F4 . 3.125(8) yes
F2 . F5 . 2.152(11) yes
F2 . F6 . 2.274(11) yes
F2 . C4 1_554 4.266(11) yes
F2 . C5 4_554 3.602(12) yes
F2 . C6 3_745 4.142(13) yes
F2 . C6 4_554 4.153(12) yes
F2 . C7 3_745 3.826(13) yes
F2 . C30 4_654 3.799(18) yes
F2 . C31 4_654 3.485(11) yes
F2 . C33 2_656 4.296(11) yes
F2 . C34 3_645 3.758(13) yes
F2 . C34 4_654 4.042(13) yes
F2 . H5 4_554 3.779(11) no
F2 . H7 4_554 3.140(12) no
F2 . H8 3_745 3.898(13) no
F2 . H8 4_554 4.137(11) no
F2 . H9 3_745 3.296(13) no
F2 . H36 4_654 3.392(18) no
F2 . H37 4_654 2.798(12) no
F2 . H39 3_645 3.978(13) no
F2 . H39 4_654 3.103(13) no
F2 . H40 3_645 2.881(13) no
F3 . F4 . 2.20(1) yes
F3 . F5 . 2.216(9) yes
F3 . F6 . 2.18(1) yes
F3 . N5 1_554 4.23(1) yes
F3 . C3 3_645 3.606(9) yes
F3 . C3 4_554 3.99(1) yes
F3 . C4 2_656 3.896(9) yes
F3 . C9 2_656 3.89(1) yes
F3 . C33 1_554 3.631(11) yes
F3 . C33 2_656 3.922(11) yes
F3 . C34 3_645 3.695(13) yes
F3 . C34 4_554 3.309(14) yes
F3 . H5 3_645 3.738(9) no
F3 . H5 4_554 3.33(1) no
F3 . H6 3_645 2.852(9) no
F3 . H6 4_554 3.92(1) no
F3 . H7 4_554 4.14(1) no
F3 . H11 2_656 3.62(1) no
F3 . H15 3_645 3.992(11) no
F3 . H39 4_554 4.203(14) no
F3 . H40 3_645 2.868(13) no
F3 . H40 4_554 3.142(14) no
F3 . H41 3_645 4.054(13) no
F3 . H41 4_554 2.825(14) no
F4 . F5 . 2.273(11) yes
F4 . F6 . 2.131(12) yes
F4 . C4 2_656 4.20(1) yes
F4 . C8 3_645 4.071(11) yes
F4 . C9 2_656 3.44(1) yes
F4 . C14 4_655 3.911(13) yes
F4 . C24 . 3.578(13) yes
F4 . C33 1_554 4.194(12) yes
F4 . C34 4_554 3.702(15) yes
F4 . H6 3_645 3.64(1) no
F4 . H10 3_645 4.010(11) no
F4 . H11 2_656 2.85(1) no
F4 . H15 3_645 4.120(13) no
F4 . H17 4_655 2.992(13) no
F4 . H28 . 4.280(14) no
F4 . H29 . 2.634(13) no
F4 . H40 4_554 4.003(14) no
F4 . H41 4_554 2.810(15) no
F4 . H42 4_554 4.049(18) no
F4 . H43 4_554 3.909(17) no
F5 . F6 . 3.120(8) yes
F5 . N5 1_554 3.987(9) yes
F5 . N6 4_554 4.12(1) yes
F5 . C3 4_554 3.949(11) yes
F5 . C5 4_554 4.155(12) yes
F5 . C30 4_654 3.363(16) yes
F5 . C31 4_654 3.664(13) yes
F5 . C33 1_554 3.83(1) yes
F5 . C34 4_554 4.131(13) yes
F5 . C35 4_554 3.814(12) yes
F5 . C36 4_554 3.856(15) yes
F5 . H3 4_554 4.15(1) no
F5 . H5 4_554 3.018(11) no
F5 . H7 4_554 3.473(12) no
F5 . H29 . 4.052(13) no
F5 . H36 4_654 2.575(16) no
F5 . H37 4_654 3.190(14) no
F5 . H40 3_645 4.232(13) no
F5 . H41 4_554 3.576(13) no
F5 . H42 4_554 3.293(16) no
F5 . H43 4_554 3.986(15) no
F6 . C3 3_645 3.70(1) yes
F6 . C4 2_656 4.27(1) yes
F6 . C6 3_745 3.943(13) yes
F6 . C7 3_745 3.462(13) yes
F6 . C9 2_656 3.980(12) yes
F6 . C10 3_645 4.20(1) yes
F6 . C11 3_645 3.300(9) yes
F6 . C12 3_645 4.26(1) yes
F6 . C13 4_655 3.855(12) yes
F6 . C14 4_655 3.625(14) yes
F6 . C33 2_656 4.205(13) yes
F6 . H5 3_645 4.22(1) no
F6 . H6 3_645 2.76(1) no
F6 . H8 3_745 3.577(13) no
F6 . H9 3_745 2.606(13) no
F6 . H11 2_656 3.267(12) no
F6 . H13 3_645 3.99(1) no
F6 . H14 3_645 3.34(1) no
F6 . H15 3_645 2.480(9) no
F6 . H16 4_655 3.353(12) no
F6 . H17 4_655 2.893(15) no
F6 . H40 3_645 3.741(15) no
F6 . H41 4_554 4.277(14) no
F7 . F8 . 1.96(2) yes
F7 . F9 . 2.868(16) yes
F7 . F9 4_555 4.06(2) yes
F7 . F10 . 2.10(4) yes
F7 . F11 . 1.862(18) yes
F7 . F12 . 2.206(15) yes
F7 . N6 . 3.654(13) yes
F7 . C17 4_555 3.551(17) yes
F7 . C26 4_655 3.95(3) yes
F7 . C27 4_655 3.35(2) yes
F7 . C28 4_655 4.28(2) yes
F7 . C29 4_655 4.23(2) yes
F7 . C35 . 3.244(16) yes
F7 . C36 . 3.25(3) yes
F7 . H1 4_555 3.53(3) no
F7 . H19 4_655 4.225(16) no
F7 . H20 4_555 2.80(2) no
F7 . H21 . 4.24(2) no
F7 . H21 4_555 3.534(12) no
F7 . H25 . 3.56(3) no
F7 . H31 4_655 3.52(3) no
F7 . H33 4_655 3.66(2) no
F7 . H34 4_655 2.43(2) no
F7 . H35 4_655 3.48(2) no
F7 . H42 . 3.71(3) no
F7 . H43 . 3.95(3) no
F7 . H44 . 2.51(3) no
F8 . F9 . 2.008(11) yes
F8 . F10 . 2.81(2) yes
F8 . F11 . 2.322(15) yes
F8 . F12 . 1.98(2) yes
F8 . N4 1_655 3.983(18) yes
F8 . C18 4_655 4.164(13) yes
F8 . C26 1_655 3.545(14) yes
F8 . C26 4_655 3.801(13) yes
F8 . C27 1_655 3.984(17) yes
F8 . C27 4_655 3.461(18) yes
F8 . C28 1_655 3.678(19) yes
F8 . C29 1_655 3.83(2) yes
F8 . C30 1_655 4.27(2) yes
F8 . C35 . 4.259(18) yes
F8 . C36 . 3.96(2) yes
F8 . H19 4_655 4.18(2) no
F8 . H22 4_655 3.408(13) no
F8 . H23 4_655 4.164(12) no
F8 . H24 1_655 3.747(14) no
F8 . H26 1_655 3.44(2) no
F8 . H31 1_655 3.971(13) no
F8 . H31 4_655 3.206(13) no
F8 . H32 1_655 2.626(13) no
F8 . H33 4_655 3.339(19) no
F8 . H34 1_655 4.130(17) no
F8 . H34 4_655 2.890(18) no
F8 . H35 1_655 4.00(2) no
F8 . H42 . 3.95(2) no
F8 . H44 . 3.29(2) no
F9 . F10 . 2.111(13) yes
F9 . F11 . 2.132(15) yes
F9 . F12 . 2.293(16) yes
F9 . C17 . 3.954(14) yes
F9 . C21 1_655 3.83(2) yes
F9 . C26 1_655 3.235(11) yes
F9 . C27 1_655 3.677(13) yes
F9 . C28 1_655 3.974(14) yes
F9 . C29 1_655 4.048(18) yes
F9 . C36 4_554 3.350(13) yes
F9 . H18 4_655 3.905(15) no
F9 . H20 . 4.148(13) no
F9 . H21 . 3.057(14) no
F9 . H25 . 3.764(13) no
F9 . H26 1_655 3.06(2) no
F9 . H27 1_655 4.14(2) no
F9 . H30 . 3.65(2) no
F9 . H31 1_655 3.182(11) no
F9 . H32 1_655 2.59(1) no
F9 . H34 1_655 3.413(14) no
F9 . H35 1_655 3.775(17) no
F9 . H42 4_554 3.990(14) no
F9 . H43 4_554 2.996(15) no
F9 . H44 4_554 2.822(12) no
F10 . F11 . 2.180(18) yes
F10 . F12 . 1.91(2) yes
F10 . C1 4_555 3.37(1) yes
F10 . C2 4_555 4.217(11) yes
F10 . C15 4_655 3.663(18) yes
F10 . C16 4_655 4.078(15) yes
F10 . C19 . 3.531(16) yes
F10 . C20 . 3.85(2) yes
F10 . C25 . 3.49(3) yes
F10 . C36 4_554 4.24(3) yes
F10 . H1 4_555 2.482(11) no
F10 . H2 4_555 3.534(12) no
F10 . H4 4_555 4.056(11) no
F10 . H18 4_655 2.848(19) no
F10 . H19 4_655 3.639(17) no
F10 . H20 4_555 3.53(2) no
F10 . H21 . 3.479(19) no
F10 . H24 . 3.867(13) no
F10 . H25 . 2.673(16) no
F10 . H26 1_655 4.219(19) no
F10 . H30 . 2.90(3) no
F10 . H34 4_655 3.77(3) no
F10 . H35 4_655 4.27(3) no
F10 . H43 4_554 3.49(3) no
F10 . H44 4_554 4.14(3) no
F11 . F12 . 3.099(12) yes
F11 . N3 . 3.962(11) yes
F11 . N6 . 2.925(12) yes
F11 . C17 . 3.294(12) yes
F11 . C18 . 4.150(11) yes
F11 . C19 . 3.490(15) yes
F11 . C29 1_655 3.824(19) yes
F11 . C30 1_655 4.13(2) yes
F11 . C35 . 2.929(15) yes
F11 . C36 . 3.484(17) yes
F11 . H1 4_555 4.175(16) no
F11 . H20 . 3.921(13) no
F11 . H20 4_555 3.547(15) no
F11 . H21 . 2.467(12) no
F11 . H24 . 3.830(15) no
F11 . H25 . 2.588(15) no
F11 . H30 . 3.872(19) no
F11 . H32 1_655 4.094(14) no
F11 . H34 4_655 4.206(14) no
F11 . H35 1_655 3.540(18) no
F11 . H36 1_655 4.21(2) no
F11 . H42 . 3.688(17) no
F11 . H44 . 3.168(15) no
F12 . N2 1_655 4.129(12) yes
F12 . C15 4_655 3.24(2) yes
F12 . C16 4_655 3.005(16) yes
F12 . C21 1_655 3.87(2) yes
F12 . C26 4_655 4.204(17) yes
F12 . C27 4_655 3.141(17) yes
F12 . C28 4_655 4.011(18) yes
F12 . C29 4_655 4.16(2) yes
F12 . H1 4_555 3.62(3) no
F12 . H18 4_655 2.85(2) no
F12 . H19 4_655 2.341(15) no
F12 . H22 4_655 3.87(2) no
F12 . H24 1_655 4.26(3) no
F12 . H26 1_655 2.96(2) no
F12 . H27 1_655 4.225(19) no
F12 . H31 4_655 4.032(18) no
F12 . H32 1_655 3.67(3) no
F12 . H33 4_655 2.876(17) no
F12 . H34 4_655 2.550(17) no
F12 . H35 4_655 3.67(2) no
F12 . H43 4_554 4.282(15) no
N1 . N2 . 3.23(1) yes
N1 . N5 . 3.294(7) yes
N1 . C1 4_555 2.498(9) yes
N1 . C2 4_555 1.492(8) yes
N1 . C3 4_555 1.477(9) yes
N1 . C4 . 2.55(1) yes
N1 . C5 4_555 3.409(11) yes
N1 . C9 . 3.39(1) yes
N1 . C10 4_555 1.500(9) yes
N1 . C11 4_555 2.546(9) yes
N1 . C12 4_555 3.34(1) yes
N1 . C33 . 4.127(9) yes
N1 . H1 4_555 3.305(8) no
N1 . H2 4_555 2.692(9) no
N1 . H3 4_555 2.000(9) no
N1 . H4 4_555 2.012(8) no
N1 . H5 4_555 1.984(9) no
N1 . H6 4_555 1.989(8) no
N1 . H7 4_555 3.442(11) no
N1 . H11 . 3.408(9) no
N1 . H12 4_555 2.205(9) no
N1 . H13 4_555 1.716(8) no
N1 . H14 4_555 3.297(9) no
N1 . H15 4_555 2.558(9) no
N2 . N5 . 3.352(8) yes
N2 . C1 4_555 3.96(1) yes
N2 . C2 4_555 4.18(1) yes
N2 . C3 4_555 4.254(11) yes
N2 . C6 4_455 3.67(1) yes
N2 . C7 4_455 4.187(11) yes
N2 . C10 4_555 3.023(12) yes
N2 . C11 4_555 2.416(12) yes
N2 . C12 4_555 1.35(1) yes
N2 . C13 4_555 2.40(1) yes
N2 . C14 4_555 2.786(11) yes
N2 . C15 4_555 2.392(12) yes
N2 . C16 4_555 1.33(1) yes
N2 . C21 . 4.198(11) yes
N2 . C22 . 3.953(13) yes
N2 . C33 . 4.28(1) yes
N2 . H2 4_555 3.689(9) no
N2 . H6 4_555 4.082(11) no
N2 . H8 4_455 3.25(1) no
N2 . H9 4_455 4.208(11) no
N2 . H12 4_555 3.277(11) no
N2 . H13 4_555 3.891(12) no
N2 . H14 4_555 3.184(11) no
N2 . H15 4_555 2.652(12) no
N2 . H16 4_555 3.25(1) no
N2 . H17 4_555 3.736(11) no
N2 . H18 4_555 3.242(12) no
N2 . H19 4_555 1.967(11) no
N2 . H26 . 4.018(11) no
N2 . H27 . 3.904(13) no
N3 . N4 . 3.203(8) yes
N3 . N6 . 3.629(8) yes
N3 . C17 . 2.487(8) yes
N3 . C18 . 1.479(8) yes
N3 . C19 . 1.487(8) yes
N3 . C20 . 2.544(9) yes
N3 . C21 . 3.33(1) yes
N3 . C25 . 3.41(1) yes
N3 . C26 . 1.481(9) yes
N3 . C27 . 2.52(1) yes
N3 . C28 . 3.31(1) yes
N3 . H20 . 3.296(8) no
N3 . H21 . 2.669(8) no
N3 . H22 . 2.001(8) no
N3 . H23 . 1.997(8) no
N3 . H24 . 1.997(8) no
N3 . H25 . 1.999(9) no
N3 . H26 . 3.342(11) no
N3 . H30 . 3.511(11) no
N3 . H31 . 1.991(9) no
N3 . H32 . 1.997(9) no
N3 . H33 . 2.527(11) no
N3 . H34 . 3.28(1) no
N4 . N5 4_554 3.673(9) yes
N4 . N6 . 3.363(12) yes
N4 . C18 . 4.183(9) yes
N4 . C19 . 4.186(9) yes
N4 . C26 . 2.994(11) yes
N4 . C27 . 2.372(13) yes
N4 . C28 . 1.333(13) yes
N4 . C29 . 2.340(15) yes
N4 . C30 . 2.795(15) yes
N4 . C31 . 2.44(1) yes
N4 . C32 . 1.306(11) yes
N4 . C33 4_554 4.10(1) yes
N4 . H22 . 4.091(9) no
N4 . H23 4_555 4.285(11) no
N4 . H24 . 3.961(9) no
N4 . H31 . 3.904(11) no
N4 . H32 . 2.96(1) no
N4 . H33 . 2.587(14) no
N4 . H34 . 3.142(13) no
N4 . H35 . 3.168(17) no
N4 . H36 . 3.743(15) no
N4 . H37 . 3.30(1) no
N4 . H38 . 1.974(14) no
N5 . C2 4_555 4.256(8) yes
N5 . C3 4_555 3.236(9) yes
N5 . C6 4_455 3.867(11) yes
N5 . C10 4_555 4.265(9) yes
N5 . C11 4_555 4.063(9) yes
N5 . C12 4_555 4.116(9) yes
N5 . C16 4_555 4.14(1) yes
N5 . C28 4_555 4.239(11) yes
N5 . C31 4_555 3.97(1) yes
N5 . C32 4_555 3.471(11) yes
N5 . C33 . 1.130(8) yes
N5 . C34 4_555 2.59(1) yes
N5 . H3 4_555 4.145(8) no
N5 . H5 4_555 2.885(9) no
N5 . H6 4_555 3.044(9) no
N5 . H8 4_455 2.929(11) no
N5 . H15 4_555 3.470(9) no
N5 . H19 4_555 4.07(1) no
N5 . H38 4_555 3.511(11) no
N5 . H39 4_555 3.04(1) no
N5 . H40 4_555 3.04(1) no
N5 . H41 4_555 3.05(1) no
N6 . C17 . 4.089(9) yes
N6 . C17 4_555 3.871(9) yes
N6 . C18 4_555 3.859(9) yes
N6 . C19 . 3.73(1) yes
N6 . C24 4_555 4.226(14) yes
N6 . C25 4_555 3.859(11) yes
N6 . C32 . 3.611(14) yes
N6 . C35 . 1.12(1) yes
N6 . C36 . 2.583(11) yes
N6 . H20 4_555 3.296(9) no
N6 . H21 . 3.843(9) no
N6 . H21 4_555 3.957(9) no
N6 . H22 4_555 4.108(9) no
N6 . H23 4_555 3.169(9) no
N6 . H24 . 3.56(1) no
N6 . H25 . 3.404(9) no
N6 . H29 4_555 4.139(14) no
N6 . H30 4_555 3.457(11) no
N6 . H36 1_655 4.004(14) no
N6 . H38 . 3.139(13) no
N6 . H42 . 3.034(11) no
N6 . H43 . 3.058(11) no
N6 . H44 . 3.011(12) no
C1 . C2 . 1.501(11) yes
C1 . C3 . 3.77(1) yes
C1 . C10 . 3.09(1) yes
C1 . C15 1_655 4.269(13) yes
C1 . C17 . 3.88(1) yes
C1 . C19 4_554 3.95(1) yes
C1 . C20 4_554 3.545(14) yes
C1 . C21 4_554 3.845(17) yes
C1 . C24 4_554 4.156(13) yes
C1 . C25 4_554 3.686(13) yes
C1 . H1 . 0.95(1) no
C1 . H2 . 0.95(1) no
C1 . H3 . 2.004(11) no
C1 . H4 . 2.028(11) no
C1 . H5 . 3.89(1) no
C1 . H12 . 2.97(1) no
C1 . H13 . 3.57(1) no
C1 . H18 1_655 3.524(12) no
C1 . H20 . 3.531(9) no
C1 . H22 . 4.27(1) no
C1 . H24 4_554 3.746(11) no
C1 . H25 4_554 3.80(1) no
C1 . H26 4_554 4.046(19) no
C1 . H30 4_554 3.949(12) no
C1 . H35 1_655 4.237(16) no
C2 . C3 . 2.446(9) yes
C2 . C4 4_554 2.99(1) yes
C2 . C5 . 3.288(12) yes
C2 . C9 4_554 4.00(1) yes
C2 . C10 . 2.45(1) yes
C2 . C11 . 3.83(1) yes
C2 . C15 1_655 3.824(11) yes
C2 . H1 . 2.027(9) no
C2 . H2 . 2.007(11) no
C2 . H3 . 0.95(1) no
C2 . H4 . 0.950(9) no
C2 . H5 . 2.634(9) no
C2 . H6 . 3.254(9) no
C2 . H7 . 3.105(12) no
C2 . H11 4_554 4.29(1) no
C2 . H12 . 2.685(11) no
C2 . H13 . 2.580(9) no
C2 . H15 . 4.01(1) no
C2 . H18 1_655 3.361(11) no
C2 . H19 1_655 4.265(11) no
C2 . H35 1_655 4.104(14) no
C2 . H36 1_655 4.091(16) no
C3 . C4 4_554 1.52(1) yes
C3 . C5 . 2.514(11) yes
C3 . C6 . 3.811(11) yes
C3 . C8 . 3.82(1) yes
C3 . C9 4_554 2.54(1) yes
C3 . C10 . 2.49(1) yes
C3 . C11 . 3.185(11) yes
C3 . C12 . 4.250(11) yes
C3 . C33 4_554 3.705(9) yes
C3 . H2 . 4.10(1) no
C3 . H3 . 2.485(9) no
C3 . H4 . 2.760(9) no
C3 . H5 . 0.950(9) no
C3 . H6 . 0.95(1) no
C3 . H7 . 2.654(11) no
C3 . H11 4_554 2.70(1) no
C3 . H12 . 3.35(1) no
C3 . H13 . 2.17(1) no
C3 . H14 . 3.803(11) no
C3 . H15 . 2.794(11) no
C3 . H40 2_666 3.960(12) no
C3 . H41 2_666 4.241(12) no
C4 . C5 4_555 1.369(11) yes
C4 . C6 4_555 2.410(12) yes
C4 . C7 4_555 2.799(12) yes
C4 . C8 4_555 2.41(1) yes
C4 . C9 . 1.40(1) yes
C4 . C10 4_555 3.160(12) yes
C4 . C11 4_555 4.070(13) yes
C4 . C34 3_646 3.724(11) yes
C4 . H3 4_555 3.00(1) no
C4 . H4 4_555 2.82(1) no
C4 . H5 4_555 2.019(9) no
C4 . H6 4_555 2.02(1) no
C4 . H7 4_555 2.01(1) no
C4 . H8 4_555 3.261(12) no
C4 . H9 4_555 3.749(12) no
C4 . H10 4_555 3.26(1) no
C4 . H11 . 2.04(1) no
C4 . H12 4_555 3.839(12) no
C4 . H13 4_555 2.422(12) no
C4 . H15 4_555 3.799(13) no
C4 . H39 3_646 3.920(12) no
C4 . H40 3_646 3.278(11) no
C4 . H41 3_646 3.432(11) no
C5 . C6 . 1.402(11) yes
C5 . C7 . 2.402(12) yes
C5 . C8 . 2.740(12) yes
C5 . C9 4_554 2.368(11) yes
C5 . C10 . 4.234(12) yes
C5 . C15 1_655 4.270(11) yes
C5 . C16 1_655 4.128(11) yes
C5 . C30 1_655 4.259(15) yes
C5 . C34 2_666 3.770(11) yes
C5 . H3 . 2.983(11) no
C5 . H4 . 3.020(12) no
C5 . H5 . 2.566(11) no
C5 . H6 . 3.201(11) no
C5 . H7 . 0.95(1) no
C5 . H8 . 2.046(11) no
C5 . H9 . 3.266(12) no
C5 . H10 . 3.690(12) no
C5 . H11 4_554 3.228(11) no
C5 . H13 . 3.553(12) no
C5 . H36 1_655 3.882(15) no
C5 . H39 2_666 3.724(12) no
C5 . H40 2_666 3.231(11) no
C5 . H41 2_666 3.793(12) no
C6 . C7 . 1.363(12) yes
C6 . C8 . 2.354(14) yes
C6 . C9 4_554 2.742(13) yes
C6 . C11 1_655 4.230(12) yes
C6 . C12 1_655 3.716(11) yes
C6 . C13 1_655 4.052(12) yes
C6 . C15 1_655 4.252(12) yes
C6 . C16 1_655 3.926(12) yes
C6 . C33 4_654 3.850(12) yes
C6 . C34 1_655 4.272(15) yes
C6 . C34 2_666 3.726(12) yes
C6 . H3 . 4.192(12) no
C6 . H4 . 3.946(12) no
C6 . H5 . 3.945(11) no
C6 . H7 . 2.048(12) no
C6 . H8 . 0.95(1) no
C6 . H9 . 2.022(12) no
C6 . H10 . 3.215(14) no
C6 . H11 4_554 3.691(13) no
C6 . H15 1_655 3.703(12) no
C6 . H16 2_665 4.069(14) no
C6 . H39 1_655 4.004(14) no
C6 . H39 2_666 3.332(12) no
C6 . H40 1_655 4.226(14) no
C6 . H40 2_666 3.447(12) no
C6 . H41 2_666 3.831(13) no
C7 . C8 . 1.370(12) yes
C7 . C9 4_554 2.395(13) yes
C7 . C11 1_655 4.082(12) yes
C7 . C12 1_655 3.773(11) yes
C7 . C13 1_655 3.835(11) yes
C7 . C13 2_665 3.756(13) yes
C7 . C34 2_666 3.648(12) yes
C7 . H7 . 3.254(12) no
C7 . H8 . 2.010(13) no
C7 . H9 . 0.95(1) no
C7 . H10 . 2.021(12) no
C7 . H11 4_554 3.247(14) no
C7 . H14 1_655 4.195(12) no
C7 . H14 2_665 3.579(12) no
C7 . H15 1_655 3.600(13) no
C7 . H16 1_655 3.990(11) no
C7 . H16 2_665 2.953(13) no
C7 . H28 3_655 3.396(17) no
C7 . H39 2_666 3.152(11) no
C7 . H40 2_666 3.704(12) no
C7 . H41 2_666 3.528(12) no
C8 . C9 4_554 1.382(11) yes
C8 . C10 2_665 3.927(12) yes
C8 . C11 2_665 3.789(11) yes
C8 . C12 2_665 4.194(11) yes
C8 . C13 2_665 3.885(14) yes
C8 . C23 3_655 3.722(14) yes
C8 . C24 3_655 4.102(15) yes
C8 . C34 2_666 3.577(11) yes
C8 . H6 . 3.974(11) no
C8 . H7 . 3.690(12) no
C8 . H8 . 3.213(14) no
C8 . H9 . 2.022(12) no
C8 . H10 . 0.95(1) no
C8 . H11 4_554 2.029(13) no
C8 . H12 2_665 3.374(12) no
C8 . H13 . 3.635(13) no
C8 . H13 2_665 4.076(13) no
C8 . H14 2_665 3.089(11) no
C8 . H16 2_665 3.278(14) no
C8 . H28 3_655 2.881(13) no
C8 . H29 3_655 3.727(15) no
C8 . H39 2_666 3.356(12) no
C8 . H40 2_666 3.726(12) no
C8 . H41 2_666 3.109(11) no
C9 . C10 4_555 3.405(12) yes
C9 . C11 4_555 4.087(13) yes
C9 . C34 3_646 3.602(12) yes
C9 . H3 4_555 4.22(1) no
C9 . H4 4_555 3.64(1) no
C9 . H5 4_555 3.25(1) no
C9 . H6 4_555 2.62(1) no
C9 . H7 4_555 3.229(11) no
C9 . H8 4_555 3.691(13) no
C9 . H9 4_555 3.252(13) no
C9 . H10 4_555 2.02(1) no
C9 . H11 . 0.95(1) no
C9 . H12 3_645 3.88(1) no
C9 . H12 4_555 3.989(12) no
C9 . H13 3_645 4.26(1) no
C9 . H13 4_555 2.486(12) no
C9 . H14 3_645 3.837(11) no
C9 . H14 4_555 4.131(13) no
C9 . H15 4_555 3.876(13) no
C9 . H28 2_656 3.880(14) no
C9 . H29 2_656 4.023(14) no
C9 . H39 3_646 3.722(13) no
C9 . H40 3_646 3.513(12) no
C9 . H41 3_646 3.037(11) no
C10 . C11 . 1.558(11) yes
C10 . C12 . 2.559(12) yes
C10 . C13 . 3.679(14) yes
C10 . C16 . 4.265(13) yes
C10 . C23 4_554 4.218(17) yes
C10 . H1 . 3.92(1) no
C10 . H2 . 2.78(1) no
C10 . H3 . 3.25(1) no
C10 . H4 . 2.54(1) no
C10 . H5 . 3.28(1) no
C10 . H6 . 2.62(1) no
C10 . H10 2_665 3.200(12) no
C10 . H11 3_655 4.11(1) no
C10 . H11 4_554 3.116(11) no
C10 . H12 . 0.95(1) no
C10 . H13 . 0.95(1) no
C10 . H14 . 2.06(1) no
C10 . H15 . 2.06(1) no
C10 . H16 . 3.891(13) no
C10 . H28 4_554 4.138(19) no
C11 . C12 . 1.477(12) yes
C11 . C13 . 2.522(15) yes
C11 . C13 2_565 3.95(1) yes
C11 . C14 . 3.777(15) yes
C11 . C15 . 4.208(15) yes
C11 . C16 . 3.636(14) yes
C11 . H2 . 3.95(1) no
C11 . H4 . 4.069(11) no
C11 . H5 . 3.940(11) no
C11 . H6 . 2.822(11) no
C11 . H8 1_455 3.825(12) no
C11 . H9 1_455 3.569(12) no
C11 . H9 2_665 4.263(13) no
C11 . H10 2_665 3.199(11) no
C11 . H11 4_554 3.481(13) no
C11 . H12 . 2.07(1) no
C11 . H13 . 2.078(12) no
C11 . H14 . 0.95(1) no
C11 . H15 . 0.95(1) no
C11 . H16 . 2.694(13) no
C11 . H16 2_565 3.25(1) no
C11 . H17 2_565 3.985(14) no
C12 . C13 . 1.412(12) yes
C12 . C14 . 2.414(13) yes
C12 . C15 . 2.731(14) yes
C12 . C16 . 2.294(14) yes
C12 . C22 4_554 3.913(13) yes
C12 . C23 4_554 4.143(14) yes
C12 . H2 . 4.02(1) no
C12 . H6 . 3.938(11) no
C12 . H8 1_455 3.462(11) no
C12 . H9 1_455 3.595(11) no
C12 . H9 2_665 4.082(12) no
C12 . H10 2_665 3.516(11) no
C12 . H12 . 2.755(12) no
C12 . H13 . 3.351(13) no
C12 . H14 . 1.989(12) no
C12 . H14 2_565 4.28(1) no
C12 . H15 . 1.988(11) no
C12 . H16 . 2.06(1) no
C12 . H16 2_565 3.499(11) no
C12 . H17 . 3.279(13) no
C12 . H18 . 3.681(14) no
C12 . H19 . 3.148(13) no
C12 . H27 4_554 3.802(13) no
C12 . H28 4_554 3.942(16) no
C13 . C14 . 1.381(14) yes
C13 . C15 . 2.359(16) yes
C13 . C16 . 2.690(14) yes
C13 . C22 4_554 3.753(13) yes
C13 . C23 4_554 4.056(14) yes
C13 . H8 1_455 4.123(12) no
C13 . H9 1_455 3.783(12) no
C13 . H9 2_665 3.127(13) no
C13 . H10 2_665 3.375(14) no
C13 . H12 . 3.634(13) no
C13 . H14 . 2.531(16) no
C13 . H14 2_565 3.21(1) no
C13 . H15 . 3.091(14) no
C13 . H15 2_565 3.98(1) no
C13 . H16 . 0.95(1) no
C13 . H16 2_565 3.17(2) no
C13 . H17 . 2.037(13) no
C13 . H18 . 3.221(16) no
C13 . H19 . 3.640(14) no
C13 . H27 4_554 3.345(13) no
C13 . H28 4_554 3.653(15) no
C14 . C15 . 1.363(13) yes
C14 . C16 . 2.357(12) yes
C14 . C22 4_554 3.618(14) yes
C14 . C23 4_554 4.293(15) yes
C14 . H4 1_455 3.589(13) no
C14 . H9 2_665 3.808(15) no
C14 . H14 . 3.900(16) no
C14 . H14 2_565 3.552(13) no
C14 . H15 . 4.277(14) no
C14 . H15 2_565 4.266(13) no
C14 . H16 . 2.035(15) no
C14 . H16 2_565 4.234(19) no
C14 . H17 . 0.95(1) no
C14 . H18 . 2.011(15) no
C14 . H19 . 3.203(13) no
C14 . H27 4_554 2.945(14) no
C14 . H28 4_554 4.031(16) no
C15 . C16 . 1.372(11) yes
C15 . C21 4_554 4.183(15) yes
C15 . C22 4_554 3.649(15) yes
C15 . H1 1_455 3.900(13) no
C15 . H3 1_455 4.043(11) no
C15 . H4 1_455 2.974(11) no
C15 . H16 . 3.224(16) no
C15 . H17 . 2.019(11) no
C15 . H18 . 0.95(1) no
C15 . H19 . 2.000(12) no
C15 . H26 4_554 3.818(14) no
C15 . H27 4_554 3.066(15) no
C15 . H43 1_454 4.146(14) no
C16 . C21 4_554 3.979(13) yes
C16 . C22 4_554 3.794(15) yes
C16 . H3 1_455 4.254(11) no
C16 . H4 1_455 3.612(11) no
C16 . H7 1_455 4.082(11) no
C16 . H8 1_455 3.713(12) no
C16 . H14 . 4.279(14) no
C16 . H15 . 3.906(14) no
C16 . H16 . 3.640(14) no
C16 . H17 . 3.221(12) no
C16 . H18 . 2.034(12) no
C16 . H19 . 0.95(1) no
C16 . H26 4_554 3.562(12) no
C16 . H27 4_554 3.534(15) no
C16 . H33 . 3.893(14) no
C17 . C18 . 1.52(1) yes
C17 . C19 . 3.188(9) yes
C17 . C20 . 3.968(12) yes
C17 . C25 . 3.983(13) yes
C17 . C26 . 3.73(1) yes
C17 . C27 . 4.210(11) yes
C17 . C35 4_554 3.83(1) yes
C17 . C36 4_554 4.294(13) yes
C17 . H1 . 3.52(1) no
C17 . H20 . 0.950(9) no
C17 . H21 . 0.950(9) no
C17 . H22 . 2.03(1) no
C17 . H23 . 2.04(1) no
C17 . H24 . 3.979(9) no
C17 . H24 4_554 3.672(11) no
C17 . H25 . 2.895(9) no
C17 . H25 4_554 4.16(1) no
C17 . H30 . 3.500(11) no
C17 . H31 . 3.97(1) no
C17 . H33 . 3.624(11) no
C17 . H35 1_655 3.741(16) no
C17 . H44 4_554 3.955(12) no
C18 . C19 . 2.466(9) yes
C18 . C20 . 3.026(11) yes
C18 . C21 . 3.971(11) yes
C18 . C25 . 3.346(11) yes
C18 . C26 . 2.410(11) yes
C18 . C27 . 3.099(12) yes
C18 . C28 . 4.161(11) yes
C18 . C35 4_554 4.094(11) yes
C18 . H20 . 2.045(9) no
C18 . H21 . 2.04(1) no
C18 . H22 . 0.950(9) no
C18 . H23 . 0.950(9) no
C18 . H24 . 3.265(9) no
C18 . H24 4_554 3.511(9) no
C18 . H25 . 2.65(1) no
C18 . H26 . 4.267(12) no
C18 . H30 . 3.232(12) no
C18 . H31 . 2.48(1) no
C18 . H32 . 3.215(11) no
C18 . H33 . 2.694(11) no
C18 . H34 . 3.706(11) no
C19 . C20 . 1.525(11) yes
C19 . C21 . 2.535(13) yes
C19 . C22 . 3.921(13) yes
C19 . C23 . 4.239(17) yes
C19 . C24 . 3.935(12) yes
C19 . C25 . 2.507(11) yes
C19 . C26 . 2.453(12) yes
C19 . C27 . 3.806(12) yes
C19 . H1 4_555 3.655(11) no
C19 . H2 4_555 3.66(1) no
C19 . H20 . 3.991(9) no
C19 . H20 4_555 3.626(11) no
C19 . H21 . 2.91(1) no
C19 . H22 . 3.246(9) no
C19 . H22 4_555 3.837(9) no
C19 . H23 . 2.511(9) no
C19 . H24 . 0.950(9) no
C19 . H25 . 0.95(1) no
C19 . H26 . 2.635(15) no
C19 . H30 . 2.692(12) no
C19 . H31 . 2.752(12) no
C19 . H32 . 2.502(11) no
C19 . H33 . 3.974(12) no
C20 . C21 . 1.382(17) yes
C20 . C22 . 2.551(17) yes
C20 . C23 . 2.718(19) yes
C20 . C24 . 2.491(13) yes
C20 . C25 . 1.380(15) yes
C20 . C26 . 3.047(13) yes
C20 . H1 4_555 3.519(15) no
C20 . H2 4_555 2.917(13) no
C20 . H21 . 3.689(13) no
C20 . H22 . 3.745(11) no
C20 . H23 . 2.564(11) no
C20 . H24 . 2.03(1) no
C20 . H25 . 2.026(15) no
C20 . H26 . 1.989(18) no
C20 . H27 . 3.408(18) no
C20 . H28 . 3.665(19) no
C20 . H29 . 3.364(13) no
C20 . H30 . 2.055(19) no
C20 . H31 . 2.855(14) no
C20 . H32 . 3.107(13) no
C20 . H38 4_554 4.237(15) no
C21 . C22 . 1.451(14) yes
C21 . C23 . 2.202(19) yes
C21 . C24 . 2.682(18) yes
C21 . C25 . 2.38(2) yes
C21 . C26 . 3.219(14) yes
C21 . H1 4_555 4.135(18) no
C21 . H2 4_555 3.132(18) no
C21 . H12 4_555 4.283(15) no
C21 . H19 4_555 4.101(14) no
C21 . H23 . 3.512(12) no
C21 . H24 . 2.640(13) no
C21 . H25 . 3.251(15) no
C21 . H26 . 0.95(1) no
C21 . H27 . 2.161(16) no
C21 . H28 . 3.062(19) no
C21 . H29 . 3.627(18) no
C21 . H30 . 3.26(2) no
C21 . H31 . 2.839(15) no
C21 . H32 . 3.036(15) no
C21 . H42 4_454 4.255(18) no
C21 . H44 4_454 4.187(18) no
C22 . C23 . 1.271(16) yes
C22 . C24 . 2.378(18) yes
C22 . C25 . 2.97(2) yes
C22 . C31 4_554 4.007(17) yes
C22 . C32 4_554 4.192(16) yes
C22 . C36 4_454 4.065(15) yes
C22 . H2 4_555 3.635(14) no
C22 . H10 3_645 3.786(15) no
C22 . H12 4_555 3.891(15) no
C22 . H16 4_555 4.174(13) no
C22 . H17 4_555 3.989(14) no
C22 . H18 4_555 4.007(16) no
C22 . H19 4_555 4.225(16) no
C22 . H24 . 4.087(14) no
C22 . H26 . 2.050(16) no
C22 . H27 . 0.95(2) no
C22 . H28 . 1.857(17) no
C22 . H29 . 3.194(18) no
C22 . H30 . 3.92(2) no
C22 . H31 . 3.736(14) no
C22 . H32 . 4.228(15) no
C22 . H37 4_554 3.446(18) no
C22 . H38 4_554 3.788(16) no
C22 . H42 4_454 3.626(15) no
C22 . H43 4_454 3.883(16) no
C22 . H44 4_454 4.078(16) no
C23 . C24 . 1.307(16) yes
C23 . C25 . 2.49(2) yes
C23 . C31 4_554 3.87(2) yes
C23 . C32 4_554 3.78(2) yes
C23 . H2 4_555 3.45(2) no
C23 . H9 3_645 4.124(17) no
C23 . H10 3_645 2.956(13) no
C23 . H12 4_555 3.364(17) no
C23 . H16 4_555 4.252(13) no
C23 . H26 . 3.04(2) no
C23 . H27 . 1.976(15) no
C23 . H28 . 0.95(2) no
C23 . H29 . 1.977(15) no
C23 . H30 . 3.37(2) no
C23 . H37 4_554 3.35(2) no
C23 . H38 4_554 3.154(19) no
C23 . H39 4_554 4.30(2) no
C23 . H41 4_554 4.04(2) no
C24 . C25 . 1.620(17) yes
C24 . C32 4_554 3.742(18) yes
C24 . C35 4_554 4.145(16) yes
C24 . H2 4_555 3.245(13) no
C24 . H10 3_645 3.385(15) no
C24 . H12 4_555 3.502(15) no
C24 . H23 . 3.791(14) no
C24 . H25 . 4.116(12) no
C24 . H26 . 3.621(18) no
C24 . H27 . 3.216(18) no
C24 . H28 . 1.891(17) no
C24 . H29 . 0.95(1) no
C24 . H30 . 2.302(19) no
C24 . H37 4_554 4.028(19) no
C24 . H38 4_554 2.905(17) no
C24 . H41 4_554 3.871(14) no
C24 . H43 4_554 3.932(19) no
C25 . C26 . 4.142(13) yes
C25 . C35 4_554 3.642(14) yes
C25 . C36 4_554 3.93(2) yes
C25 . H1 4_555 3.570(15) no
C25 . H2 4_555 2.962(12) no
C25 . H12 4_555 4.260(12) no
C25 . H18 4_655 4.266(18) no
C25 . H21 . 3.578(15) no
C25 . H22 . 4.119(11) no
C25 . H23 . 2.626(11) no
C25 . H24 . 3.197(11) no
C25 . H25 . 2.545(13) no
C25 . H26 . 3.21(2) no
C25 . H27 . 3.91(2) no
C25 . H28 . 3.34(2) no
C25 . H29 . 2.273(14) no
C25 . H30 . 0.95(2) no
C25 . H31 . 3.835(15) no
C25 . H38 4_554 3.596(19) no
C25 . H43 4_554 3.31(2) no
C26 . C27 . 1.520(12) yes
C26 . C28 . 2.530(13) yes
C26 . C29 . 3.594(15) yes
C26 . C32 . 4.224(12) yes
C26 . H21 . 4.08(1) no
C26 . H22 . 2.415(11) no
C26 . H23 . 2.773(11) no
C26 . H24 . 2.604(12) no
C26 . H25 . 3.257(12) no
C26 . H26 . 2.976(13) no
C26 . H31 . 0.95(1) no
C26 . H32 . 0.95(1) no
C26 . H33 . 2.003(13) no
C26 . H34 . 2.041(12) no
C26 . H35 . 3.727(13) no
C26 . H44 4_454 3.836(15) no
C27 . C28 . 1.445(14) yes
C27 . C29 . 2.420(16) yes
C27 . C30 . 3.602(18) yes
C27 . C31 . 4.119(15) yes
C27 . C32 . 3.574(16) yes
C27 . H19 . 3.511(14) no
C27 . H22 . 2.673(12) no
C27 . H23 . 3.700(12) no
C27 . H24 . 3.908(12) no
C27 . H31 . 2.043(12) no
C27 . H32 . 2.012(13) no
C27 . H33 . 0.95(1) no
C27 . H34 . 0.95(1) no
C27 . H35 . 2.532(14) no
C27 . H44 4_454 4.157(18) no
C28 . C29 . 1.340(12) yes
C28 . C30 . 2.310(17) yes
C28 . C31 . 2.675(15) yes
C28 . C32 . 2.270(18) yes
C28 . H19 . 3.642(14) no
C28 . H22 . 3.852(12) no
C28 . H24 . 4.287(12) no
C28 . H31 . 3.279(14) no
C28 . H32 . 2.569(13) no
C28 . H33 . 1.947(14) no
C28 . H34 . 1.958(16) no
C28 . H35 . 1.958(15) no
C28 . H36 . 3.171(16) no
C28 . H37 . 3.625(15) no
C28 . H38 . 3.142(18) no
C29 . C30 . 1.246(17) yes
C29 . C31 . 2.24(2) yes
C29 . C32 . 2.67(2) yes
C29 . H3 1_455 3.808(14) no
C29 . H7 1_455 3.914(13) no
C29 . H19 . 3.697(16) no
C29 . H31 . 4.195(16) no
C29 . H32 . 3.488(14) no
C29 . H33 . 2.975(16) no
C29 . H34 . 2.432(19) no
C29 . H35 . 0.95(2) no
C29 . H36 . 1.934(14) no
C29 . H37 . 3.10(2) no
C29 . H38 . 3.62(2) no
C29 . H42 1_455 3.860(19) no
C30 . C31 . 1.381(16) yes
C30 . C32 . 2.502(19) yes
C30 . C35 1_455 4.064(15) yes
C30 . C36 1_455 3.848(16) yes
C30 . H3 1_455 3.713(16) no
C30 . H7 1_455 3.325(15) no
C30 . H33 . 4.085(18) no
C30 . H34 . 3.678(19) no
C30 . H35 . 1.88(2) no
C30 . H36 . 0.95(2) no
C30 . H37 . 2.031(16) no
C30 . H38 . 3.359(19) no
C30 . H42 1_455 3.041(17) no
C30 . H44 1_455 4.169(16) no
C31 . C32 . 1.543(15) yes
C31 . C33 4_554 3.841(12) yes
C31 . C34 . 4.154(15) yes
C31 . C36 1_455 3.869(14) yes
C31 . H7 1_455 3.872(14) no
C31 . H27 4_555 3.900(17) no
C31 . H28 4_555 3.79(2) no
C31 . H35 . 3.10(2) no
C31 . H36 . 2.033(16) no
C31 . H37 . 0.95(1) no
C31 . H38 . 2.186(19) no
C31 . H39 . 3.658(15) no
C31 . H42 1_455 2.950(14) no
C31 . H44 1_455 4.129(14) no
C32 . C33 4_554 3.526(12) yes
C32 . C34 . 4.101(13) yes
C32 . H23 4_555 4.155(13) no
C32 . H28 4_555 3.907(17) no
C32 . H29 4_555 3.867(19) no
C32 . H32 . 4.032(12) no
C32 . H33 . 3.815(16) no
C32 . H34 . 4.224(16) no
C32 . H35 . 3.62(2) no
C32 . H36 . 3.377(18) no
C32 . H37 . 2.203(12) no
C32 . H38 . 0.95(2) no
C32 . H39 . 3.940(13) no
C32 . H41 . 4.078(14) no
C32 . H42 1_455 4.022(15) no
C33 . C34 4_555 1.46(1) yes
C33 . H5 4_555 3.279(9) no
C33 . H6 4_555 3.350(9) no
C33 . H8 4_455 2.934(12) no
C33 . H15 4_555 3.99(1) no
C33 . H37 4_555 3.943(12) no
C33 . H38 4_555 3.388(12) no
C33 . H39 4_555 1.989(11) no
C33 . H40 4_555 1.989(11) no
C33 . H41 4_555 1.996(11) no
C34 . H5 . 4.208(11) no
C34 . H6 . 4.182(11) no
C34 . H7 2_666 4.261(12) no
C34 . H8 1_455 3.507(14) no
C34 . H8 2_666 4.212(12) no
C34 . H9 2_666 4.074(12) no
C34 . H10 2_666 3.980(12) no
C34 . H11 3_656 4.008(12) no
C34 . H28 4_555 3.95(2) no
C34 . H29 4_555 4.000(15) no
C34 . H37 . 3.911(15) no
C34 . H38 . 3.781(14) no
C34 . H39 . 0.95(1) no
C34 . H40 . 0.95(1) no
C34 . H41 . 0.95(1) no
C35 . C36 . 1.460(12) yes
C35 . H20 4_555 3.322(11) no
C35 . H21 4_555 3.65(1) no
C35 . H23 4_555 3.442(11) no
C35 . H25 . 4.092(11) no
C35 . H29 4_555 3.965(16) no
C35 . H30 4_555 3.023(13) no
C35 . H36 1_655 3.692(14) no
C35 . H38 . 3.806(16) no
C35 . H42 . 2.004(12) no
C35 . H43 . 1.997(12) no
C35 . H44 . 1.968(14) no
C36 . H20 4_555 3.919(13) no
C36 . H21 4_555 3.823(13) no
C36 . H23 4_555 4.297(12) no
C36 . H27 4_655 3.476(15) no
C36 . H29 4_555 4.24(2) no
C36 . H30 4_555 3.116(18) no
C36 . H31 4_655 3.928(16) no
C36 . H36 1_655 3.706(16) no
C36 . H37 1_655 3.679(14) no
C36 . H42 . 0.95(2) no
C36 . H43 . 0.95(1) no
C36 . H44 . 0.95(2) 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
N1 . Cu1 . S1 . S2 . -93.9(2) yes
N2 . Cu1 . S1 . S2 . 165.2(3) yes
N5 . Cu1 . S1 . S2 . 20.2(5) yes
S1 . Cu1 . N5 . C33 . -150.4(3) yes
N1 . Cu1 . N5 . C33 . -43.4(3) yes
N2 . Cu1 . N5 . C33 . 67.9(3) yes
N4 . Cu2 . N3 . C18 . 119.2(5) yes
N4 . Cu2 . N3 . C19 . -118.3(5) yes
N4 . Cu2 . N3 . C26 . 2.1(6) yes
N6 . Cu2 . N3 . C18 . -111.2(6) yes
N6 . Cu2 . N3 . C19 . 11.2(7) yes
N6 . Cu2 . N3 . C26 . 131.6(6) yes
N3 . Cu2 . N4 . C28 . -25.5(8) yes
N3 . Cu2 . N4 . C32 . 155.0(8) yes
N6 . Cu2 . N4 . C28 . -160.4(8) yes
N6 . Cu2 . N4 . C32 . 20.1(1) yes
N3 . Cu2 . N6 . C35 . 111.2(3) yes
N4 . Cu2 . N6 . C35 . -125.7(3) yes
Cu2 . N3 . C18 . C17 . 38.4(5) yes
C19 . N3 . C18 . C17 . -81.8(7) yes
C26 . N3 . C18 . C17 . 154.1(6) yes
Cu2 . N3 . C19 . C20 . -179.2(6) yes
C18 . N3 . C19 . C20 . -59.4(9) yes
C26 . N3 . C19 . C20 . 63.4(9) yes
Cu2 . N3 . C26 . C27 . 41.5(7) yes
C18 . N3 . C26 . C27 . -75.1(8) yes
C19 . N3 . C26 . C27 . 160.2(7) yes
Cu2 . N4 . C28 . C27 . 1.0(1) yes
Cu2 . N4 . C28 . C29 . -178.2(9) yes
C32 . N4 . C28 . C27 . -179.5(1) yes
C32 . N4 . C28 . C29 . 1.3(2) yes
Cu2 . N4 . C32 . C31 . 178.7(7) yes
C28 . N4 . C32 . C31 . -0.8(2) yes
C5 . C6 . C7 . C8 . 0.8(1) yes
C10 . C11 . C12 . C13 . -122.6(8) yes
C11 . C12 . C13 . C14 . 178.2(9) yes
C12 . C13 . C14 . C15 . 0.8(1) yes
C13 . C14 . C15 . C16 . -1.0(1) yes
N3 . C19 . C20 . C21 . -83.2(1) yes
N3 . C19 . C20 . C25 . 96.2(1) yes
C19 . C20 . C21 . C22 . 170.2(1) yes
C25 . C20 . C21 . C22 . -9.2(2) yes
C19 . C20 . C25 . C24 . -179.8(8) yes
C21 . C20 . C25 . C24 . -0.4(2) yes
C20 . C21 . C22 . C23 . 14.9(2) yes
C21 . C22 . C23 . C24 . -13.0(2) yes
C22 . C23 . C24 . C25 . 5.5(2) yes
C23 . C24 . C25 . C20 . 2.7(2) yes
N3 . C26 . C27 . C28 . -84.3(9) yes
C26 . C27 . C28 . N4 . 55.5(1) yes
C26 . C27 . C28 . C29 . -125.3(1) yes
N4 . C28 . C29 . C30 . 1.7(2) yes
C27 . C28 . C29 . C30 . -177.5(1) yes
C28 . C29 . C30 . C31 . -4.8(2) yes
C29 . C30 . C31 . C32 . 4.9(2) yes
C30 . C31 . C32 . N4 . -2.3(2) yes
