#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/12/4321235.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_4321235
loop_
_publ_author_name
'Shinobu Itoh'
'Masayasu Taki'
'Hideyuki Kumei'
'Shigehisa Takayama'
'Shigenori Nagatomo'
'Teizo Kitagawa'
'Norio Sakurada'
'Ryuichi Arakawa'
'Shunichi Fukuzumi'
_publ_section_title
;
 Model Complexes for the Active Form of Galactose Oxidase. Physicochemical
 Properties of Cu(II)- and Zn(II)-Phenoxyl Radical Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3708
_journal_page_last               3711
_journal_paper_doi               10.1021/ic9910211
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C26 H32 Cu F6 N3 O P S'
_chemical_formula_weight         643.13
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.48(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.62(1)
_cell_length_b                   19.225(5)
_cell_length_c                   12.602(3)
_cell_measurement_temperature    293.2
_cell_volume                     5824(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_measurement_device_type  'Rigaku AFC5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3909
_diffrn_standards_decay_%        29.45
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.940
_exptl_absorpt_correction_T_max  0.829
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.67
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.404
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     623
_refine_ls_number_reflns         2668
_refine_ls_R_factor_gt           0.0783
_refine_ls_shift/su_max          2.8730
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00076|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0799
_reflns_number_gt                2668
_reflns_number_total             0
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic9910211_1.cif
_cod_data_source_block           cupy2bp
_cod_original_cell_volume        5823(3)
_cod_original_formula_sum        'C52 H64 Cu2 F12 N6 O2 P2 S2 '
_cod_database_code               4321235
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,1/2+y,1/2-z
-x,-y,-z
1/2+x,1/2-y,1/2+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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.2287(1) 0.0671(1) 0.3974(2) 0.0494(9) Uani 1.00 d . . .
Cu2 Cu 0.2924(1) -0.0286(1) 0.5845(2) 0.0464(8) Uani 1.00 d . . .
S1 S 0.4075(2) 0.0499(3) 0.4137(5) 0.070(2) Uani 1.00 d . . .
S2 S 0.2178(2) -0.0873(3) 0.2534(4) 0.058(2) Uani 1.00 d . . .
P1 P 0.6122 0.0982 0.9072 0.0984 Uani 1.00 d . . .
P2 P 0.1226(3) 0.0601(4) 0.8807(7) 0.087(3) Uani 1.00 d . . .
F1 F 0.6401 0.1331 1.0159 0.2413 Uani 1.00 d . . .
F2 F 0.6630 0.1016 0.8605 0.2408 Uani 1.00 d . . .
F3 F 0.6063 0.1722 0.8640 0.1858 Uani 1.00 d . . .
F4 F 0.5827 0.0697 0.7995 0.2218 Uani 1.00 d . . .
F5 F 0.5600 0.1010 0.9413 0.2521 Uani 1.00 d . . .
F6 F 0.6330 0.0315 0.9514 0.3098 Uani 1.00 d . . .
F7 F 0.1620(7) 0.1079(8) 0.833(1) 0.163(9) Uani 1.00 d . . .
F8 F 0.1064(8) 0.0181(8) 0.771(1) 0.172(9) Uani 1.00 d . . .
F9 F 0.0753(7) 0.1100(9) 0.839(2) 0.165(8) Uani 1.00 d . . .
F10 F 0.1697(7) 0.0088(10) 0.925(2) 0.22(1) Uani 1.00 d . . .
F11 F 0.1365(8) 0.0997(9) 0.989(1) 0.168(8) Uani 1.00 d . . .
F12 F 0.0840(6) 0.0081(8) 0.927(1) 0.131(7) Uani 1.00 d . . .
O1 O 0.3026(5) 0.0555(7) 0.4837(10) 0.053(5) Uani 1.00 d . . .
O2 O 0.2298 -0.0285 0.4647 0.0425 Uani 1.00 d . . .
N1 N 0.2170(7) 0.1660(9) 0.488(1) 0.057(7) Uani 1.00 d . . .
N2 N 0.2507(7) 0.1176(10) 0.269(1) 0.054(6) Uani 1.00 d . . .
N3 N 0.1490(7) 0.0620(9) 0.336(1) 0.056(6) Uani 1.00 d . . .
N4 N 0.2484(7) -0.0850(9) 0.684(1) 0.055(7) Uani 1.00 d . . .
N5 N 0.3347(7) -0.1190(8) 0.539(1) 0.056(6) Uani 1.00 d . . .
N6 N 0.3501(7) 0.0049(8) 0.706(1) 0.057(6) Uani 1.00 d . . .
C1 C 0.3354(9) 0.111(1) 0.516(2) 0.049(8) Uani 1.00 d . . .
C2 C 0.3876(10) 0.117(1) 0.492(1) 0.049(7) Uani 1.00 d . . .
C3 C 0.4227(8) 0.175(1) 0.534(2) 0.053(8) Uani 1.00 d . . .
C4 C 0.4047(9) 0.226(1) 0.597(2) 0.048(7) Uani 1.00 d . . .
C5 C 0.3511(8) 0.222(1) 0.612(2) 0.046(7) Uani 1.00 d . . .
C6 C 0.3179(8) 0.163(1) 0.575(2) 0.046(7) Uani 1.00 d . . .
C7 C 0.4720(10) 0.075(1) 0.394(2) 0.12(1) Uani 1.00 d . . .
C8 C 0.4466(9) 0.285(1) 0.642(2) 0.061(9) Uani 1.00 d . . .
C9 C 0.4971(9) 0.255(1) 0.718(2) 0.10(1) Uani 1.00 d . . .
C10 C 0.4204(10) 0.340(1) 0.697(2) 0.09(1) Uani 1.00 d . . .
C11 C 0.4663(9) 0.322(1) 0.545(2) 0.09(1) Uani 1.00 d . . .
C12 C 0.2594(9) 0.165(1) 0.591(2) 0.065(9) Uani 1.00 d . . .
C13 C 0.2250(8) 0.229(1) 0.423(2) 0.058(8) Uani 1.00 d . . .
C14 C 0.2002(9) 0.2224(10) 0.304(2) 0.058(8) Uani 1.00 d . . .
C15 C 0.2331(9) 0.185(1) 0.238(2) 0.053(8) Uani 1.00 d . . .
C16 C 0.2523(10) 0.214(1) 0.155(2) 0.08(1) Uani 1.00 d . . .
C17 C 0.286(1) 0.179(1) 0.098(2) 0.09(1) Uani 1.00 d . . .
C18 C 0.3013(9) 0.112(1) 0.128(2) 0.075(10) Uani 1.00 d . . .
C19 C 0.2830(8) 0.0836(10) 0.215(2) 0.047(7) Uani 1.00 d . . .
C20 C 0.1598(9) 0.168(1) 0.507(2) 0.066(8) Uani 1.00 d . . .
C21 C 0.1367(8) 0.094(1) 0.517(2) 0.065(9) Uani 1.00 d . . .
C22 C 0.113(1) 0.065(1) 0.405(2) 0.058(8) Uani 1.00 d . . .
C23 C 0.0577(10) 0.044(1) 0.368(2) 0.08(1) Uani 1.00 d . . .
C24 C 0.0388(10) 0.022(1) 0.265(3) 0.09(1) Uani 1.00 d . . .
C25 C 0.075(1) 0.024(1) 0.194(2) 0.084(10) Uani 1.00 d . . .
C26 C 0.1284(8) 0.0439(10) 0.236(2) 0.062(8) Uani 1.00 d . . .
C27 C 0.1901(8) -0.0779(9) 0.447(2) 0.046(7) Uani 1.00 d . . .
C28 C 0.1764(9) -0.1112(9) 0.344(2) 0.043(7) Uani 1.00 d . . .
C29 C 0.1294(9) -0.153(1) 0.319(2) 0.049(7) Uani 1.00 d . . .
C30 C 0.1013(9) -0.172(1) 0.398(2) 0.056(8) Uani 1.00 d . . .
C31 C 0.122(1) -0.148(1) 0.506(2) 0.077(10) Uani 1.00 d . . .
C32 C 0.1656(9) -0.103(1) 0.528(2) 0.049(8) Uani 1.00 d . . .
C33 C 0.1825(9) -0.119(1) 0.126(2) 0.078(9) Uani 1.00 d . . .
C34 C 0.0490(9) -0.221(1) 0.379(2) 0.068(9) Uani 1.00 d . . .
C35 C 0.061(1) -0.286(1) 0.440(3) 0.16(1) Uani 1.00 d . . .
C36 C 0.030(1) -0.235(2) 0.257(2) 0.14(1) Uani 1.00 d . . .
C37 C 0.002(1) -0.181(2) 0.410(2) 0.13(1) Uani 1.00 d . . .
C38 C 0.1876(8) -0.076(1) 0.643(1) 0.048(7) Uani 1.00 d . . .
C39 C 0.2635(10) -0.162(1) 0.686(2) 0.071(9) Uani 1.00 d . . .
C40 C 0.3257(10) -0.175(1) 0.701(2) 0.064(9) Uani 1.00 d . . .
C41 C 0.3480(9) -0.178(1) 0.600(2) 0.056(8) Uani 1.00 d . . .
C42 C 0.3765(10) -0.230(1) 0.570(2) 0.073(10) Uani 1.00 d . . .
C43 C 0.394(1) -0.226(1) 0.472(3) 0.09(1) Uani 1.00 d . . .
C44 C 0.383(1) -0.168(1) 0.412(2) 0.066(9) Uani 1.00 d . . .
C45 C 0.3530(8) -0.1161(10) 0.443(2) 0.044(7) Uani 1.00 d . . .
C46 C 0.2633(9) -0.057(1) 0.797(2) 0.069(8) Uani 1.00 d . . .
C47 C 0.2780(7) 0.019(1) 0.810(1) 0.055(7) Uani 1.00 d . . .
C48 C 0.3331 0.0319 0.7962 0.0428 Uani 1.00 d . . .
C49 C 0.3731(10) 0.067(1) 0.869(2) 0.083(10) Uani 1.00 d . . .
C50 C 0.426(1) 0.075(1) 0.857(2) 0.079(9) Uani 1.00 d . . .
C51 C 0.4430(9) 0.044(1) 0.770(2) 0.072(9) Uani 1.00 d . . .
C52 C 0.4024(9) 0.009(1) 0.694(2) 0.057(8) Uani 1.00 d . . .
H3 H 0.4606 0.1794 0.5165 0.0671 Uiso 1.00 calc . . .
H5 H 0.3365 0.2605 0.6447 0.0477 Uiso 1.00 calc . . .
H7 H 0.4992 0.0809 0.4640 0.1257 Uiso 1.00 calc . . .
H7' H 0.4883 0.0422 0.3533 0.1257 Uiso 1.00 calc . . .
H7" H 0.4712 0.1196 0.3583 0.1257 Uiso 1.00 calc . . .
H9 H 0.5169 0.2216 0.6795 0.0985 Uiso 1.00 calc . . .
H9' H 0.4885 0.2312 0.7770 0.0985 Uiso 1.00 calc . . .
H9" H 0.5253 0.2901 0.7461 0.0985 Uiso 1.00 calc . . .
H10 H 0.4449 0.3778 0.7227 0.1039 Uiso 1.00 calc . . .
H10' H 0.3883 0.3602 0.6462 0.1039 Uiso 1.00 calc . . .
H10" H 0.4067 0.3214 0.7560 0.1039 Uiso 1.00 calc . . .
H11 H 0.4923 0.3591 0.5682 0.1016 Uiso 1.00 calc . . .
H11' H 0.4851 0.2892 0.5052 0.1016 Uiso 1.00 calc . . .
H11" H 0.4356 0.3408 0.4923 0.1016 Uiso 1.00 calc . . .
H12 H 0.2520 0.1233 0.6310 0.0745 Uiso 1.00 calc . . .
H12' H 0.2527 0.2039 0.6361 0.0745 Uiso 1.00 calc . . .
H13 H 0.2130 0.2711 0.4538 0.0710 Uiso 1.00 calc . . .
H13' H 0.2659 0.2358 0.4305 0.0710 Uiso 1.00 calc . . .
H14 H 0.1910 0.2696 0.2728 0.0655 Uiso 1.00 calc . . .
H14' H 0.1639 0.2002 0.2972 0.0655 Uiso 1.00 calc . . .
H16 H 0.2431 0.2638 0.1366 0.0949 Uiso 1.00 calc . . .
H17 H 0.2972 0.1983 0.0354 0.1086 Uiso 1.00 calc . . .
H18 H 0.3270 0.0837 0.0909 0.0962 Uiso 1.00 calc . . .
H19 H 0.2945 0.0347 0.2385 0.0613 Uiso 1.00 calc . . .
H20 H 0.1589 0.1949 0.5721 0.0711 Uiso 1.00 calc . . .
H20' H 0.1350 0.1912 0.4478 0.0711 Uiso 1.00 calc . . .
H21 H 0.1670 0.0631 0.5571 0.0715 Uiso 1.00 calc . . .
H21' H 0.1088 0.0923 0.5617 0.0715 Uiso 1.00 calc . . .
H23 H 0.0319 0.0433 0.4180 0.0880 Uiso 1.00 calc . . .
H24 H -0.0011 0.0081 0.2347 0.1010 Uiso 1.00 calc . . .
H25 H 0.0618 0.0119 0.1178 0.0967 Uiso 1.00 calc . . .
H26 H 0.1530 0.0451 0.1814 0.0681 Uiso 1.00 calc . . .
H29 H 0.1155 -0.1699 0.2441 0.0533 Uiso 1.00 calc . . .
H31 H 0.1042 -0.1640 0.5665 0.0885 Uiso 1.00 calc . . .
H33 H 0.1456 -0.0995 0.1042 0.0942 Uiso 1.00 calc . . .
H33' H 0.2020 -0.1087 0.0694 0.0942 Uiso 1.00 calc . . .
H33" H 0.1780 -0.1691 0.1268 0.0942 Uiso 1.00 calc . . .
H35 H 0.0737 -0.2809 0.5106 0.1611 Uiso 1.00 calc . . .
H35' H 0.0899 -0.3104 0.4072 0.1611 Uiso 1.00 calc . . .
H35" H 0.0291 -0.3167 0.4215 0.1611 Uiso 1.00 calc . . .
H36 H -0.0042 -0.2664 0.2449 0.1365 Uiso 1.00 calc . . .
H36' H 0.0564 -0.2602 0.2296 0.1365 Uiso 1.00 calc . . .
H36" H 0.0183 -0.1951 0.2159 0.1365 Uiso 1.00 calc . . .
H37 H -0.0051 -0.1364 0.3680 0.1366 Uiso 1.00 calc . . .
H37' H -0.0326 -0.2046 0.3966 0.1366 Uiso 1.00 calc . . .
H37" H 0.0104 -0.1660 0.4852 0.1366 Uiso 1.00 calc . . .
H38 H 0.1679 -0.0982 0.6948 0.0596 Uiso 1.00 calc . . .
H38' H 0.1791 -0.0261 0.6485 0.0596 Uiso 1.00 calc . . .
H39 H 0.2459 -0.1859 0.7383 0.0737 Uiso 1.00 calc . . .
H39' H 0.2447 -0.1810 0.6150 0.0737 Uiso 1.00 calc . . .
H40 H 0.3322 -0.2165 0.7481 0.0892 Uiso 1.00 calc . . .
H40' H 0.3417 -0.1367 0.7504 0.0892 Uiso 1.00 calc . . .
H42 H 0.3864 -0.2720 0.6191 0.0761 Uiso 1.00 calc . . .
H43 H 0.4136 -0.2661 0.4532 0.1034 Uiso 1.00 calc . . .
H44 H 0.3992 -0.1641 0.3455 0.0760 Uiso 1.00 calc . . .
H45 H 0.3432 -0.0759 0.3964 0.0534 Uiso 1.00 calc . . .
H46 H 0.2340 -0.0687 0.8354 0.0833 Uiso 1.00 calc . . .
H46' H 0.2962 -0.0829 0.8366 0.0833 Uiso 1.00 calc . . .
H47 H 0.2725 0.0356 0.8804 0.0697 Uiso 1.00 calc . . .
H47' H 0.2500 0.0441 0.7563 0.0697 Uiso 1.00 calc . . .
H49 H 0.3607 0.0898 0.9323 0.0963 Uiso 1.00 calc . . .
H50 H 0.4536 0.0994 0.9120 0.1013 Uiso 1.00 calc . . .
H51 H 0.4826 0.0445 0.7627 0.0879 Uiso 1.00 calc . . .
H52 H 0.4126 -0.0112 0.6304 0.0673 Uiso 1.00 calc . . .
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
O O 0.011 0.006
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
Cu Cu 0.320 1.265
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
F F 0.017 0.010
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 CU1 O2 74.4(4) . 1_555 1_555 yes
O1 CU1 N1 91.2(6) . 1_555 1_555 yes
O1 CU1 N2 97.1(6) . 1_555 1_555 yes
O1 CU1 N3 165.2(6) . 1_555 1_555 yes
O2 CU1 N1 122.8(5) . 1_555 1_555 yes
O2 CU1 N2 141.0(6) . 1_555 1_555 yes
O2 CU1 N3 92.3(5) . 1_555 1_555 yes
N1 CU1 N2 94.9(7) . 1_555 1_555 yes
N1 CU1 N3 90.8(7) . 1_555 1_555 yes
N2 CU1 N3 97.3(7) . 1_555 1_555 yes
O1 CU2 O2 72.7(4) . 1_555 1_555 yes
O1 CU2 N4 153.1(6) . 1_555 1_555 yes
O1 CU2 N5 109.2(6) . 1_555 1_555 yes
O1 CU2 N6 93.4(6) . 1_555 1_555 yes
O2 CU2 N4 92.4(5) . 1_555 1_555 yes
O2 CU2 N5 98.2(4) . 1_555 1_555 yes
O2 CU2 N6 160.5(5) . 1_555 1_555 yes
N4 CU2 N5 94.8(7) . 1_555 1_555 yes
N4 CU2 N6 94.6(6) . 1_555 1_555 yes
N5 CU2 N6 99.3(6) . 1_555 1_555 yes
C2 S1 C7 104(1) . 1_555 1_555 yes
C28 S2 C33 105(1) . 1_555 1_555 yes
F1 P1 F2 94.62(2) . 1_555 1_555 yes
F1 P1 F3 84.301(1) . 1_555 1_555 yes
F1 P1 F4 175.4419(2) . 1_555 1_555 yes
F1 P1 F5 88.49(2) . 1_555 1_555 yes
F1 P1 F6 89.453(5) . 1_555 1_555 yes
F2 P1 F3 80.885(6) . 1_555 1_555 yes
F2 P1 F4 86.74(2) . 1_555 1_555 yes
F2 P1 F5 172.683(2) . 1_555 1_555 yes
F2 P1 F6 86.17(1) . 1_555 1_555 yes
F3 P1 F4 91.627(1) . 1_555 1_555 yes
F3 P1 F5 92.854(4) . 1_555 1_555 yes
F3 P1 F6 165.105(6) . 1_555 1_555 yes
F4 P1 F5 89.67(2) . 1_555 1_555 yes
F4 P1 F6 94.983(5) . 1_555 1_555 yes
F5 P1 F6 100.50(1) . 1_555 1_555 yes
F7 P2 F8 91(1) . 1_555 1_555 yes
F7 P2 F9 89(1) . 1_555 1_555 yes
F7 P2 F10 92(1) . 1_555 1_555 yes
F7 P2 F11 90.8(10) . 1_555 1_555 yes
F7 P2 F12 176(1) . 1_555 1_555 yes
F8 P2 F9 89(1) . 1_555 1_555 yes
F8 P2 F10 90(1) . 1_555 1_555 yes
F8 P2 F11 177(1) . 1_555 1_555 yes
F8 P2 F12 86.6(9) . 1_555 1_555 yes
F9 P2 F10 178(1) . 1_555 1_555 yes
F9 P2 F11 89(1) . 1_555 1_555 yes
F9 P2 F12 92(1) . 1_555 1_555 yes
F10 P2 F11 89(1) . 1_555 1_555 yes
F10 P2 F12 85.8(10) . 1_555 1_555 yes
F11 P2 F12 91.3(9) . 1_555 1_555 yes
CU1 O1 CU2 102.1(6) . 1_555 1_555 yes
CU1 O1 C1 120(1) . 1_555 1_555 yes
CU2 O1 C1 124(1) . 1_555 1_555 yes
CU1 O2 CU2 105.55(10) . 1_555 1_555 yes
CU1 O2 C27 129.0(8) . 1_555 1_555 yes
CU2 O2 C27 124.2(8) . 1_555 1_555 yes
CU1 N1 C12 106(1) . 1_555 1_555 yes
CU1 N1 C13 110(1) . 1_555 1_555 yes
CU1 N1 C20 109(1) . 1_555 1_555 yes
C12 N1 C13 109(1) . 1_555 1_555 yes
C12 N1 C20 111(1) . 1_555 1_555 yes
C13 N1 C20 108(1) . 1_555 1_555 yes
CU1 N2 C15 122(1) . 1_555 1_555 yes
CU1 N2 C19 117(1) . 1_555 1_555 yes
C15 N2 C19 120(1) . 1_555 1_555 yes
CU1 N3 C22 119(1) . 1_555 1_555 yes
CU1 N3 C26 122(1) . 1_555 1_555 yes
C22 N3 C26 117(1) . 1_555 1_555 yes
CU2 N4 C38 109(1) . 1_555 1_555 yes
CU2 N4 C39 110(1) . 1_555 1_555 yes
CU2 N4 C46 109(1) . 1_555 1_555 yes
C38 N4 C39 109(1) . 1_555 1_555 yes
C38 N4 C46 108(1) . 1_555 1_555 yes
C39 N4 C46 108(1) . 1_555 1_555 yes
CU2 N5 C41 125(1) . 1_555 1_555 yes
CU2 N5 C45 117(1) . 1_555 1_555 yes
C41 N5 C45 116(1) . 1_555 1_555 yes
CU2 N6 C48 117(1) . 1_555 1_555 yes
CU2 N6 C52 119(1) . 1_555 1_555 yes
C48 N6 C52 122(1) . 1_555 1_555 yes
O1 C1 C2 122(1) . 1_555 1_555 yes
O1 C1 C6 120(2) . 1_555 1_555 yes
C2 C1 C6 117(2) . 1_555 1_555 yes
S1 C2 C1 115(1) . 1_555 1_555 yes
S1 C2 C3 123(1) . 1_555 1_555 yes
C1 C2 C3 120(1) . 1_555 1_555 yes
C2 C3 C4 120(1) . 1_555 1_555 yes
C3 C4 C5 117(1) . 1_555 1_555 yes
C3 C4 C8 117(2) . 1_555 1_555 yes
C5 C4 C8 125(2) . 1_555 1_555 yes
C4 C5 C6 120(1) . 1_555 1_555 yes
C1 C6 C5 122(2) . 1_555 1_555 yes
C1 C6 C12 120(2) . 1_555 1_555 yes
C5 C6 C12 116(2) . 1_555 1_555 yes
C4 C8 C9 110(1) . 1_555 1_555 yes
C4 C8 C10 111(1) . 1_555 1_555 yes
C4 C8 C11 109(1) . 1_555 1_555 yes
C9 C8 C10 110(2) . 1_555 1_555 yes
C9 C8 C11 108(2) . 1_555 1_555 yes
C10 C8 C11 106(2) . 1_555 1_555 yes
N1 C12 C6 113(1) . 1_555 1_555 yes
N1 C13 C14 114(1) . 1_555 1_555 yes
C13 C14 C15 116(1) . 1_555 1_555 yes
N2 C15 C14 118(1) . 1_555 1_555 yes
N2 C15 C16 117(2) . 1_555 1_555 yes
C14 C15 C16 123(2) . 1_555 1_555 yes
C15 C16 C17 122(2) . 1_555 1_555 yes
C16 C17 C18 119(2) . 1_555 1_555 yes
C17 C18 C19 117(2) . 1_555 1_555 yes
N2 C19 C18 123(2) . 1_555 1_555 yes
N1 C20 C21 112(1) . 1_555 1_555 yes
C20 C21 C22 110(1) . 1_555 1_555 yes
N3 C22 C21 115(2) . 1_555 1_555 yes
N3 C22 C23 119(2) . 1_555 1_555 yes
C21 C22 C23 124(2) . 1_555 1_555 yes
C22 C23 C24 121(2) . 1_555 1_555 yes
C23 C24 C25 118(2) . 1_555 1_555 yes
C24 C25 C26 117(2) . 1_555 1_555 yes
N3 C26 C25 125(2) . 1_555 1_555 yes
O2 C27 C28 119(1) . 1_555 1_555 yes
O2 C27 C32 123(1) . 1_555 1_555 yes
C28 C27 C32 117(1) . 1_555 1_555 yes
S2 C28 C27 114(1) . 1_555 1_555 yes
S2 C28 C29 125(1) . 1_555 1_555 yes
C27 C28 C29 119(1) . 1_555 1_555 yes
C28 C29 C30 120(1) . 1_555 1_555 yes
C29 C30 C31 118(1) . 1_555 1_555 yes
C29 C30 C34 124(2) . 1_555 1_555 yes
C31 C30 C34 117(2) . 1_555 1_555 yes
C30 C31 C32 120(2) . 1_555 1_555 yes
C27 C32 C31 122(1) . 1_555 1_555 yes
C27 C32 C38 117(1) . 1_555 1_555 yes
C31 C32 C38 120(2) . 1_555 1_555 yes
C30 C34 C35 111(1) . 1_555 1_555 yes
C30 C34 C36 109(2) . 1_555 1_555 yes
C30 C34 C37 108(2) . 1_555 1_555 yes
C35 C34 C36 110(2) . 1_555 1_555 yes
C35 C34 C37 112(2) . 1_555 1_555 yes
C36 C34 C37 104(2) . 1_555 1_555 yes
N4 C38 C32 114(1) . 1_555 1_555 yes
N4 C39 C40 113(1) . 1_555 1_555 yes
C39 C40 C41 116(1) . 1_555 1_555 yes
N5 C41 C40 111(2) . 1_555 1_555 yes
N5 C41 C42 122(2) . 1_555 1_555 yes
C40 C41 C42 126(2) . 1_555 1_555 yes
C41 C42 C43 119(2) . 1_555 1_555 yes
C42 C43 C44 118(2) . 1_555 1_555 yes
C43 C44 C45 120(2) . 1_555 1_555 yes
N5 C45 C44 121(1) . 1_555 1_555 yes
N4 C46 C47 116(1) . 1_555 1_555 yes
C46 C47 C48 111(1) . 1_555 1_555 yes
N6 C48 C47 119(1) . 1_555 1_555 yes
N6 C48 C49 115(1) . 1_555 1_555 yes
C47 C48 C49 124(1) . 1_555 1_555 yes
C48 C49 C50 123(1) . 1_555 1_555 yes
C49 C50 C51 119(2) . 1_555 1_555 yes
C50 C51 C52 117(2) . 1_555 1_555 yes
N6 C52 C51 121(2) . 1_555 1_555 yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
CU1 O1 1.92(1) . . yes
CU1 O2 2.023(2) . . yes
CU1 N1 2.27(2) . . yes
CU1 N2 2.06(2) . . yes
CU1 N3 1.95(2) . . yes
CU2 O1 2.10(1) . . yes
CU2 O2 1.908(2) . . yes
CU2 N4 2.13(1) . . yes
CU2 N5 2.17(2) . . yes
CU2 N6 1.96(2) . . yes
S1 C2 1.76(2) . . yes
S1 C7 1.73(2) . . yes
S2 C28 1.75(2) . . yes
S2 C33 1.76(2) . . yes
P1 F1 1.5464(1) . . yes
P1 F2 1.4948(5) . . yes
P1 F3 1.518 . . yes
P1 F4 1.4976(1) . . yes
P1 F5 1.4428(5) . . yes
P1 F6 1.4466(1) . . yes
P2 F7 1.55(2) . . yes
P2 F8 1.57(2) . . yes
P2 F9 1.51(2) . . yes
P2 F10 1.53(2) . . yes
P2 F11 1.53(2) . . yes
P2 F12 1.58(1) . . yes
O1 C1 1.34(2) . . yes
O2 C27 1.35(2) . . yes
N1 C12 1.48(2) . . yes
N1 C13 1.49(2) . . yes
N1 C20 1.48(2) . . yes
N2 C15 1.39(2) . . yes
N2 C19 1.33(2) . . yes
N3 C22 1.37(2) . . yes
N3 C26 1.31(2) . . yes
N4 C38 1.48(2) . . yes
N4 C39 1.52(2) . . yes
N4 C46 1.49(2) . . yes
N5 C41 1.38(2) . . yes
N5 C45 1.38(2) . . yes
N6 C48 1.39(2) . . yes
N6 C52 1.33(2) . . yes
C1 C2 1.39(3) . . yes
C1 C6 1.38(2) . . yes
C2 C3 1.44(2) . . yes
C3 C4 1.39(2) . . yes
C4 C5 1.37(2) . . yes
C4 C8 1.55(3) . . yes
C5 C6 1.40(2) . . yes
C6 C12 1.50(2) . . yes
C8 C9 1.51(3) . . yes
C8 C10 1.49(3) . . yes
C8 C11 1.58(3) . . yes
C13 C14 1.50(2) . . yes
C14 C15 1.47(3) . . yes
C15 C16 1.37(3) . . yes
C16 C17 1.38(3) . . yes
C17 C18 1.36(3) . . yes
C18 C19 1.38(3) . . yes
C20 C21 1.53(3) . . yes
C21 C22 1.51(3) . . yes
C22 C23 1.40(3) . . yes
C23 C24 1.35(3) . . yes
C24 C25 1.39(3) . . yes
C25 C26 1.36(3) . . yes
C27 C28 1.42(2) . . yes
C27 C32 1.37(2) . . yes
C28 C29 1.39(2) . . yes
C29 C30 1.38(2) . . yes
C30 C31 1.42(3) . . yes
C30 C34 1.57(3) . . yes
C31 C32 1.36(3) . . yes
C32 C38 1.53(2) . . yes
C34 C35 1.46(3) . . yes
C34 C36 1.54(3) . . yes
C34 C37 1.51(3) . . yes
C39 C40 1.52(3) . . yes
C40 C41 1.49(3) . . yes
C41 C42 1.32(3) . . yes
C42 C43 1.40(3) . . yes
C43 C44 1.34(3) . . yes
C44 C45 1.34(3) . . yes
C46 C47 1.51(3) . . yes
C47 C48 1.43(2) . . yes
C48 C49 1.37(2) . . yes
C49 C50 1.35(3) . . yes
C50 C51 1.40(3) . . yes
C51 C52 1.39(3) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S1 F4 3.584(6) . 3_656 ?
S2 F2 3.544(6) . 3_656 ?
F1 C46 3.30(2) . 3_657 ?
F1 C40 3.58(2) . 3_657 ?
F3 C14 3.29(2) . 4_555 ?
F3 C9 3.32(2) . . ?
F3 C13 3.43(2) . 4_555 ?
F3 C44 3.55(2) . 3_656 ?
F4 C51 3.41(2) . . ?
F4 C44 3.51(2) . 3_656 ?
F5 C50 3.27(3) . . ?
F5 C51 3.39(2) . . ?
F6 C49 2.98(2) . 3_657 ?
F6 C47 3.46(2) . 3_657 ?
F6 C18 3.46(2) . 3_656 ?
F7 C47 3.39(3) . . ?
F7 C42 3.55(3) . 2_556 ?
F8 C38 3.36(2) . . ?
F8 C10 3.53(3) . 2_546 ?
F8 C24 3.59(3) . 3_556 ?
F9 C42 3.40(3) . 2_556 ?
F9 C36 3.55(3) . 3_556 ?
F9 C37 3.57(3) . 3_556 ?
F10 C47 3.30(3) . . ?
F10 C46 3.33(3) . . ?
F10 C33 3.50(3) . 1_556 ?
F11 C26 3.34(3) . 1_556 ?
F11 C42 3.35(3) . 2_556 ?
F11 C43 3.50(4) . 2_556 ?
F11 C25 3.58(4) . 1_556 ?
F12 C25 3.43(3) . 1_556 ?
F12 C24 3.49(3) . 3_556 ?
F12 C10 3.59(3) . 2_546 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
CU1 O1 CU2 O2 17.8(4) 1_555 1_555 1_555 1_555 yes
CU1 O1 CU2 N4 -41(1) 1_555 1_555 1_555 1_555 yes
CU1 O1 CU2 N5 110.6(6) 1_555 1_555 1_555 1_555 yes
CU1 O1 CU2 N6 -148.3(6) 1_555 1_555 1_555 1_555 yes
CU1 O1 C1 C2 -123(1) 1_555 1_555 1_555 1_555 yes
CU1 O1 C1 C6 56(2) 1_555 1_555 1_555 1_555 yes
CU1 O2 CU2 O1 -17.1(3) 1_555 1_555 1_555 1_555 yes
CU1 O2 CU2 N4 140.1(5) 1_555 1_555 1_555 1_555 yes
CU1 O2 CU2 N5 -124.7(5) 1_555 1_555 1_555 1_555 yes
CU1 O2 CU2 N6 29(1) 1_555 1_555 1_555 1_555 yes
CU1 O2 C27 C28 67(1) 1_555 1_555 1_555 1_555 yes
CU1 O2 C27 C32 -119(1) 1_555 1_555 1_555 1_555 yes
CU1 N1 C12 C6 60(1) 1_555 1_555 1_555 1_555 yes
CU1 N1 C13 C14 40(1) 1_555 1_555 1_555 1_555 yes
CU1 N1 C20 C21 28(2) 1_555 1_555 1_555 1_555 yes
CU1 N2 C15 C14 3(2) 1_555 1_555 1_555 1_555 yes
CU1 N2 C15 C16 177(1) 1_555 1_555 1_555 1_555 yes
CU1 N2 C19 C18 -178(1) 1_555 1_555 1_555 1_555 yes
CU1 N3 C22 C21 18(2) 1_555 1_555 1_555 1_555 yes
CU1 N3 C22 C23 -163(1) 1_555 1_555 1_555 1_555 yes
CU1 N3 C26 C25 164(1) 1_555 1_555 1_555 1_555 yes
CU2 O1 CU1 O2 -16.6(3) 1_555 1_555 1_555 1_555 yes
CU2 O1 CU1 N1 107.3(6) 1_555 1_555 1_555 1_555 yes
CU2 O1 CU1 N2 -157.6(6) 1_555 1_555 1_555 1_555 yes
CU2 O1 CU1 N3 9(2) 1_555 1_555 1_555 1_555 yes
CU2 O1 C1 C2 101(1) 1_555 1_555 1_555 1_555 yes
CU2 O1 C1 C6 -78(2) 1_555 1_555 1_555 1_555 yes
CU2 O2 CU1 O1 18.6(4) 1_555 1_555 1_555 1_555 yes
CU2 O2 CU1 N1 -62.5(6) 1_555 1_555 1_555 1_555 yes
CU2 O2 CU1 N2 100.5(7) 1_555 1_555 1_555 1_555 yes
CU2 O2 CU1 N3 -154.9(6) 1_555 1_555 1_555 1_555 yes
CU2 O2 C27 C28 -127(1) 1_555 1_555 1_555 1_555 yes
CU2 O2 C27 C32 45(2) 1_555 1_555 1_555 1_555 yes
CU2 N4 C38 C32 61(1) 1_555 1_555 1_555 1_555 yes
CU2 N4 C39 C40 44(2) 1_555 1_555 1_555 1_555 yes
CU2 N4 C46 C47 30(2) 1_555 1_555 1_555 1_555 yes
CU2 N5 C41 C40 4(2) 1_555 1_555 1_555 1_555 yes
CU2 N5 C41 C42 -176(1) 1_555 1_555 1_555 1_555 yes
CU2 N5 C45 C44 175(1) 1_555 1_555 1_555 1_555 yes
CU2 N6 C48 C47 15(1) 1_555 1_555 1_555 1_555 yes
CU2 N6 C48 C49 -167(1) 1_555 1_555 1_555 1_555 yes
CU2 N6 C52 C51 168(1) 1_555 1_555 1_555 1_555 yes
S1 C2 C1 O1 1(2) 1_555 1_555 1_555 1_555 yes
S1 C2 C1 C6 -178(1) 1_555 1_555 1_555 1_555 yes
S1 C2 C3 C4 -178(1) 1_555 1_555 1_555 1_555 yes
S2 C28 C27 O2 4(2) 1_555 1_555 1_555 1_555 yes
S2 C28 C27 C32 -169(1) 1_555 1_555 1_555 1_555 yes
S2 C28 C29 C30 176(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 O2 C27 -174(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 N1 C12 -18(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 N1 C13 100(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 N1 C20 -139(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 N2 C15 -118(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 N2 C19 61(1) 1_555 1_555 1_555 1_555 yes
O1 CU1 N3 C22 44(3) 1_555 1_555 1_555 1_555 yes
O1 CU1 N3 C26 -122(2) 1_555 1_555 1_555 1_555 yes
O1 CU2 O2 C27 174(1) 1_555 1_555 1_555 1_555 yes
O1 CU2 N4 C38 33(2) 1_555 1_555 1_555 1_555 yes
O1 CU2 N4 C39 154(1) 1_555 1_555 1_555 1_555 yes
O1 CU2 N4 C46 -85(1) 1_555 1_555 1_555 1_555 yes
O1 CU2 N5 C41 164(1) 1_555 1_555 1_555 1_555 yes
O1 CU2 N5 C45 -11(1) 1_555 1_555 1_555 1_555 yes
O1 CU2 N6 C48 108.1(10) 1_555 1_555 1_555 1_555 yes
O1 CU2 N6 C52 -63(1) 1_555 1_555 1_555 1_555 yes
O1 C1 C2 C3 -176(1) 1_555 1_555 1_555 1_555 yes
O1 C1 C6 C5 178(1) 1_555 1_555 1_555 1_555 yes
O1 C1 C6 C12 -8(2) 1_555 1_555 1_555 1_555 yes
O2 CU1 O1 C1 -160(1) 1_555 1_555 1_555 1_555 yes
O2 CU1 N1 C12 53(1) 1_555 1_555 1_555 1_555 yes
O2 CU1 N1 C13 173.0(10) 1_555 1_555 1_555 1_555 yes
O2 CU1 N1 C20 -67(1) 1_555 1_555 1_555 1_555 yes
O2 CU1 N2 C15 167(1) 1_555 1_555 1_555 1_555 yes
O2 CU1 N2 C19 -12(1) 1_555 1_555 1_555 1_555 yes
O2 CU1 N3 C22 70(1) 1_555 1_555 1_555 1_555 yes
O2 CU1 N3 C26 -97(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 O1 C1 159(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N4 C38 -21(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N4 C39 99(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N4 C46 -140(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N5 C41 -120(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N5 C45 62(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N6 C48 64(1) 1_555 1_555 1_555 1_555 yes
O2 CU2 N6 C52 -106(1) 1_555 1_555 1_555 1_555 yes
O2 C27 C28 C29 -169(1) 1_555 1_555 1_555 1_555 yes
O2 C27 C32 C31 173(1) 1_555 1_555 1_555 1_555 yes
O2 C27 C32 C38 -3(2) 1_555 1_555 1_555 1_555 yes
N1 CU1 O1 C1 -36(1) 1_555 1_555 1_555 1_555 yes
N1 CU1 O2 C27 104(1) 1_555 1_555 1_555 1_555 yes
N1 CU1 N2 C15 -26(1) 1_555 1_555 1_555 1_555 yes
N1 CU1 N2 C19 153(1) 1_555 1_555 1_555 1_555 yes
N1 CU1 N3 C22 -52(1) 1_555 1_555 1_555 1_555 yes
N1 CU1 N3 C26 139(1) 1_555 1_555 1_555 1_555 yes
N1 C12 C6 C1 -57(2) 1_555 1_555 1_555 1_555 yes
N1 C12 C6 C5 115(2) 1_555 1_555 1_555 1_555 yes
N1 C13 C14 C15 -81(2) 1_555 1_555 1_555 1_555 yes
N1 C20 C21 C22 -83(2) 1_555 1_555 1_555 1_555 yes
N2 CU1 O1 C1 58(1) 1_555 1_555 1_555 1_555 yes
N2 CU1 O2 C27 -92(1) 1_555 1_555 1_555 1_555 yes
N2 CU1 N1 C12 -115(1) 1_555 1_555 1_555 1_555 yes
N2 CU1 N1 C13 3(1) 1_555 1_555 1_555 1_555 yes
N2 CU1 N1 C20 123(1) 1_555 1_555 1_555 1_555 yes
N2 CU1 N3 C22 -147(1) 1_555 1_555 1_555 1_555 yes
N2 CU1 N3 C26 44(1) 1_555 1_555 1_555 1_555 yes
N2 C15 C14 C13 54(2) 1_555 1_555 1_555 1_555 yes
N2 C15 C16 C17 3(3) 1_555 1_555 1_555 1_555 yes
N2 C19 C18 C17 0(3) 1_555 1_555 1_555 1_555 yes
N3 CU1 O1 C1 -133(2) 1_555 1_555 1_555 1_555 yes
N3 CU1 O2 C27 12(1) 1_555 1_555 1_555 1_555 yes
N3 CU1 N1 C12 146(1) 1_555 1_555 1_555 1_555 yes
N3 CU1 N1 C13 -93(1) 1_555 1_555 1_555 1_555 yes
N3 CU1 N1 C20 25(1) 1_555 1_555 1_555 1_555 yes
N3 CU1 N2 C15 64(1) 1_555 1_555 1_555 1_555 yes
N3 CU1 N2 C19 -115(1) 1_555 1_555 1_555 1_555 yes
N3 C22 C21 C20 56(2) 1_555 1_555 1_555 1_555 yes
N3 C22 C23 C24 -1(3) 1_555 1_555 1_555 1_555 yes
N3 C26 C25 C24 -1(3) 1_555 1_555 1_555 1_555 yes
N4 CU2 O1 C1 100(1) 1_555 1_555 1_555 1_555 yes
N4 CU2 O2 C27 -27(1) 1_555 1_555 1_555 1_555 yes
N4 CU2 N5 C41 -27(1) 1_555 1_555 1_555 1_555 yes
N4 CU2 N5 C45 155(1) 1_555 1_555 1_555 1_555 yes
N4 CU2 N6 C48 -46(1) 1_555 1_555 1_555 1_555 yes
N4 CU2 N6 C52 142(1) 1_555 1_555 1_555 1_555 yes
N4 C38 C32 C27 -54(2) 1_555 1_555 1_555 1_555 yes
N4 C38 C32 C31 128(2) 1_555 1_555 1_555 1_555 yes
N4 C39 C40 C41 -88(2) 1_555 1_555 1_555 1_555 yes
N4 C46 C47 C48 -77(2) 1_555 1_555 1_555 1_555 yes
N5 CU2 O1 C1 -107(1) 1_555 1_555 1_555 1_555 yes
N5 CU2 O2 C27 67(1) 1_555 1_555 1_555 1_555 yes
N5 CU2 N4 C38 -120(1) 1_555 1_555 1_555 1_555 yes
N5 CU2 N4 C39 0(1) 1_555 1_555 1_555 1_555 yes
N5 CU2 N4 C46 120(1) 1_555 1_555 1_555 1_555 yes
N5 CU2 N6 C48 -141.9(10) 1_555 1_555 1_555 1_555 yes
N5 CU2 N6 C52 46(1) 1_555 1_555 1_555 1_555 yes
N5 C41 C40 C39 54(2) 1_555 1_555 1_555 1_555 yes
N5 C41 C42 C43 0(3) 1_555 1_555 1_555 1_555 yes
N5 C45 C44 C43 3(3) 1_555 1_555 1_555 1_555 yes
N6 CU2 O1 C1 -6(1) 1_555 1_555 1_555 1_555 yes
N6 CU2 O2 C27 -138(1) 1_555 1_555 1_555 1_555 yes
N6 CU2 N4 C38 139(1) 1_555 1_555 1_555 1_555 yes
N6 CU2 N4 C39 -98(1) 1_555 1_555 1_555 1_555 yes
N6 CU2 N4 C46 20(1) 1_555 1_555 1_555 1_555 yes
N6 CU2 N5 C41 67(1) 1_555 1_555 1_555 1_555 yes
N6 CU2 N5 C45 -108(1) 1_555 1_555 1_555 1_555 yes
N6 C48 C47 C46 49(1) 1_555 1_555 1_555 1_555 yes
N6 C48 C49 C50 0(2) 1_555 1_555 1_555 1_555 yes
N6 C52 C51 C50 -2(3) 1_555 1_555 1_555 1_555 yes
C1 C2 S1 C7 177(1) 1_555 1_555 1_555 1_555 yes
C1 C2 C3 C4 -1(2) 1_555 1_555 1_555 1_555 yes
C1 C6 C5 C4 -4(3) 1_555 1_555 1_555 1_555 yes
C2 C1 C6 C5 -1(2) 1_555 1_555 1_555 1_555 yes
C2 C1 C6 C12 171(1) 1_555 1_555 1_555 1_555 yes
C2 C3 C4 C5 -4(2) 1_555 1_555 1_555 1_555 yes
C2 C3 C4 C8 177(1) 1_555 1_555 1_555 1_555 yes
C3 C2 S1 C7 -4(2) 1_555 1_555 1_555 1_555 yes
C3 C2 C1 C6 3(2) 1_555 1_555 1_555 1_555 yes
C3 C4 C5 C6 6(2) 1_555 1_555 1_555 1_555 yes
C3 C4 C8 C9 -62(2) 1_555 1_555 1_555 1_555 yes
C3 C4 C8 C10 173(1) 1_555 1_555 1_555 1_555 yes
C3 C4 C8 C11 56(2) 1_555 1_555 1_555 1_555 yes
C4 C5 C6 C12 -177(1) 1_555 1_555 1_555 1_555 yes
C5 C4 C8 C9 118(2) 1_555 1_555 1_555 1_555 yes
C5 C4 C8 C10 -4(3) 1_555 1_555 1_555 1_555 yes
C5 C4 C8 C11 -122(2) 1_555 1_555 1_555 1_555 yes
C6 C5 C4 C8 -174(1) 1_555 1_555 1_555 1_555 yes
C6 C12 N1 C13 -59(2) 1_555 1_555 1_555 1_555 yes
C6 C12 N1 C20 -179(1) 1_555 1_555 1_555 1_555 yes
C12 N1 C13 C14 158(1) 1_555 1_555 1_555 1_555 yes
C12 N1 C20 C21 -88(2) 1_555 1_555 1_555 1_555 yes
C13 N1 C20 C21 149(1) 1_555 1_555 1_555 1_555 yes
C13 C14 C15 C16 -118(2) 1_555 1_555 1_555 1_555 yes
C14 C13 N1 C20 -79(2) 1_555 1_555 1_555 1_555 yes
C14 C15 N2 C19 -176(1) 1_555 1_555 1_555 1_555 yes
C14 C15 C16 C17 176(2) 1_555 1_555 1_555 1_555 yes
C15 N2 C19 C18 0(3) 1_555 1_555 1_555 1_555 yes
C15 C16 C17 C18 -1(4) 1_555 1_555 1_555 1_555 yes
C16 C15 N2 C19 -2(2) 1_555 1_555 1_555 1_555 yes
C16 C17 C18 C19 0(3) 1_555 1_555 1_555 1_555 yes
C20 C21 C22 C23 -120(2) 1_555 1_555 1_555 1_555 yes
C21 C22 N3 C26 -172(1) 1_555 1_555 1_555 1_555 yes
C21 C22 C23 C24 175(2) 1_555 1_555 1_555 1_555 yes
C22 N3 C26 C25 -3(3) 1_555 1_555 1_555 1_555 yes
C22 C23 C24 C25 -2(3) 1_555 1_555 1_555 1_555 yes
C23 C22 N3 C26 4(2) 1_555 1_555 1_555 1_555 yes
C23 C24 C25 C26 4(4) 1_555 1_555 1_555 1_555 yes
C27 C28 S2 C33 -166(1) 1_555 1_555 1_555 1_555 yes
C27 C28 C29 C30 -10(2) 1_555 1_555 1_555 1_555 yes
C27 C32 C31 C30 2(3) 1_555 1_555 1_555 1_555 yes
C28 C27 C32 C31 -13(3) 1_555 1_555 1_555 1_555 yes
C28 C27 C32 C38 169(1) 1_555 1_555 1_555 1_555 yes
C28 C29 C30 C31 0(3) 1_555 1_555 1_555 1_555 yes
C28 C29 C30 C34 -178(1) 1_555 1_555 1_555 1_555 yes
C29 C28 S2 C33 6(1) 1_555 1_555 1_555 1_555 yes
C29 C28 C27 C32 17(2) 1_555 1_555 1_555 1_555 yes
C29 C30 C31 C32 4(3) 1_555 1_555 1_555 1_555 yes
C29 C30 C34 C35 114(2) 1_555 1_555 1_555 1_555 yes
C29 C30 C34 C36 -7(3) 1_555 1_555 1_555 1_555 yes
C29 C30 C34 C37 -121(2) 1_555 1_555 1_555 1_555 yes
C30 C31 C32 C38 179(1) 1_555 1_555 1_555 1_555 yes
C31 C30 C34 C35 -63(3) 1_555 1_555 1_555 1_555 yes
C31 C30 C34 C36 174(2) 1_555 1_555 1_555 1_555 yes
C31 C30 C34 C37 60(2) 1_555 1_555 1_555 1_555 yes
C32 C31 C30 C34 -177(2) 1_555 1_555 1_555 1_555 yes
C32 C38 N4 C39 -60(2) 1_555 1_555 1_555 1_555 yes
C32 C38 N4 C46 -179(1) 1_555 1_555 1_555 1_555 yes
C38 N4 C39 C40 165(1) 1_555 1_555 1_555 1_555 yes
C38 N4 C46 C47 -89(2) 1_555 1_555 1_555 1_555 yes
C39 N4 C46 C47 151(1) 1_555 1_555 1_555 1_555 yes
C39 C40 C41 C42 -124(2) 1_555 1_555 1_555 1_555 yes
C40 C39 N4 C46 -75(2) 1_555 1_555 1_555 1_555 yes
C40 C41 N5 C45 -179(1) 1_555 1_555 1_555 1_555 yes
C40 C41 C42 C43 179(2) 1_555 1_555 1_555 1_555 yes
C41 N5 C45 C44 -1(2) 1_555 1_555 1_555 1_555 yes
C41 C42 C43 C44 2(3) 1_555 1_555 1_555 1_555 yes
C42 C41 N5 C45 0(2) 1_555 1_555 1_555 1_555 yes
C42 C43 C44 C45 -3(3) 1_555 1_555 1_555 1_555 yes
C46 C47 C48 C49 -126(1) 1_555 1_555 1_555 1_555 yes
C47 C48 N6 C52 -173(1) 1_555 1_555 1_555 1_555 yes
C47 C48 C49 C50 176(2) 1_555 1_555 1_555 1_555 yes
C48 N6 C52 C51 -1(3) 1_555 1_555 1_555 1_555 yes
C48 C49 C50 C51 -3(3) 1_555 1_555 1_555 1_555 yes
C49 C48 N6 C52 3(2) 1_555 1_555 1_555 1_555 yes
C49 C50 C51 C52 5(3) 1_555 1_555 1_555 1_555 yes
