#------------------------------------------------------------------------------
#$Date: 2016-03-23 03:47:51 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179263 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/83/4318337.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_4318337
loop_
_publ_author_name
'Tomikazu Kawano'
'Jun Kuwana'
'Chong-Xu Du'
'Ikuo Ueda'
_publ_section_title
;
 Copper(I) Ion Mediated Self-Organization of Molecular Rectangular Boxes
 from 1,2-Bis(2-pyridylethynyl)benzene Ligands with Bulky Substituents
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4078
_journal_page_last               4080
_journal_paper_doi               10.1021/ic025574e
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C84 H104 Cu2 F12 N4 O4 P2'
_chemical_formula_weight         1650.79
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_creation_date             'Tue Nov  9 19:03:46 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                101.65(2)
_cell_angle_beta                 115.08(2)
_cell_angle_gamma                97.66(1)
_cell_formula_units_Z            1
_cell_length_a                   13.707(4)
_cell_length_b                   14.891(3)
_cell_length_c                   12.030(1)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    288.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2110.8(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      288.2
_diffrn_detector_area_resol_mean inf
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.053
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6670
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       0.0005(3)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     974
_refine_ls_number_reflns         4679
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          1.6340
_refine_ls_shift/su_mean         0.1800
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0921
_reflns_number_gt                4679
_reflns_number_total             6670
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ic025574e_s2_1.cif
_cod_data_source_block           CL1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file 'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags' tag replaced with '_atom_site_calc_flag' 
tag as specified in the replacement file 
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag' tag replaced with '_atom_type_scat_dispersion_imag' 
tag as specified in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2110.8201
_cod_database_code               4318337
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_calc_flag
_atom_site_refinement_flags
Cu(1) Cu 0.9038(2) -0.4814(1) 0.8613(2) 0.0373(4) Uani 1.00 d .
Cu(2) Cu 0.6368(2) -0.9431(2) 0.9783(2) 0.0450(4) Uani 1.00 d .
P(1) P 0.4207(3) -0.4744(3) 1.3026(4) 0.0501(10) Uani 1.00 d .
P(2) P 1.1278(3) 0.0674(3) 1.5309(4) 0.0506(10) Uani 1.00 d .
F(1) F 1.1243(9) 0.0914(8) 1.4049(9) 0.085(3) Uani 1.00 d .
F(2) F 1.225(1) 0.156(1) 1.616(1) 0.134(4) Uani 1.00 d .
F(3) F 1.0266(7) 0.1133(8) 1.513(1) 0.097(3) Uani 1.00 d .
F(4) F 1.1318(8) 0.0522(8) 1.6581(9) 0.085(3) Uani 1.00 d .
F(5) F 1.0366(9) -0.0292(8) 1.4401(10) 0.084(3) Uani 1.00 d .
F(6) F 1.2246(7) 0.0202(7) 1.5367(9) 0.082(3) Uani 1.00 d .
F(7) F 0.5256(9) -0.3894(8) 1.381(1) 0.091(3) Uani 1.00 d .
F(8) F 0.3430(8) -0.4046(7) 1.296(1) 0.105(3) Uani 1.00 d .
F(9) F 0.4207(8) -0.4911(8) 1.4306(8) 0.074(3) Uani 1.00 d .
F(10) F 0.3211(10) -0.5709(9) 1.218(1) 0.099(3) Uani 1.00 d .
F(11) F 0.4936(9) -0.5490(7) 1.302(1) 0.098(3) Uani 1.00 d .
F(12) F 0.4161(10) -0.4541(8) 1.1754(9) 0.093(3) Uani 1.00 d .
O(1) O 0.8294(6) -0.3895(7) 0.7362(8) 0.037(2) Uani 1.00 d .
O(2) O 0.4484(7) -1.0432(6) 0.8470(8) 0.041(2) Uani 1.00 d .
O(3) O 1.0683(7) -0.3741(6) 0.9645(8) 0.038(2) Uani 1.00 d .
O(4) O 0.7364(7) -1.0260(7) 1.1173(9) 0.047(2) Uani 1.00 d .
N(1) N 0.7593(8) -0.4961(8) 0.8518(9) 0.033(2) Uani 1.00 d .
N(2) N 0.5386(9) -0.8666(8) 1.004(1) 0.040(2) Uani 1.00 d .
N(3) N 1.0091(8) -0.5543(8) 0.8384(10) 0.035(2) Uani 1.00 d .
N(4) N 0.7867(9) -0.9234(8) 0.979(1) 0.041(2) Uani 1.00 d .
C(1) C 0.965(1) -0.6287(9) 1.198(1) 0.040(3) Uani 1.00 d .
C(2) C 0.923(1) -0.693(1) 1.251(1) 0.044(3) Uani 1.00 d .
C(3) C 1.003(1) -0.715(1) 1.356(1) 0.057(4) Uani 1.00 d .
C(4) C 1.115(1) -0.682(1) 1.403(2) 0.062(4) Uani 1.00 d .
C(5) C 1.153(1) -0.622(1) 1.346(2) 0.058(4) Uani 1.00 d .
C(6) C 1.076(1) -0.600(1) 1.243(1) 0.051(3) Uani 1.00 d .
C(7) C 0.883(1) -0.602(1) 1.093(1) 0.045(4) Uani 1.00 d .
C(8) C 0.815(1) -0.582(1) 1.007(1) 0.043(3) Uani 1.00 d .
C(9) C 0.725(1) -0.5557(10) 0.909(1) 0.042(3) Uani 1.00 d .
C(10) C 0.614(1) -0.589(1) 0.878(1) 0.046(3) Uani 1.00 d .
C(11) C 0.535(1) -0.563(1) 0.778(1) 0.053(4) Uani 1.00 d .
C(12) C 0.564(1) -0.502(1) 0.723(1) 0.045(3) Uani 1.00 d .
C(13) C 0.678(1) -0.4697(10) 0.761(1) 0.037(3) Uani 1.00 d .
C(14) C 0.713(1) -0.402(1) 0.697(1) 0.048(3) Uani 1.00 d .
C(15) C 0.881(1) -0.3264(10) 0.686(1) 0.043(3) Uani 1.00 d .
C(16) C 0.880(1) -0.225(1) 0.733(1) 0.046(3) Uani 1.00 d .
C(17) C 0.946(1) -0.158(1) 0.698(2) 0.054(3) Uani 1.00 d .
C(18) C 0.899(1) -0.186(1) 0.553(1) 0.063(4) Uani 1.00 d .
C(19) C 0.900(1) -0.289(1) 0.503(1) 0.054(4) Uani 1.00 d .
C(20) C 0.8338(10) -0.3588(9) 0.539(1) 0.043(3) Uani 1.00 d .
C(21) C 0.949(1) -0.055(1) 0.753(2) 0.072(5) Uani 1.00 d .
C(22) C 0.829(1) -0.463(1) 0.483(1) 0.059(3) Uani 1.00 d .
C(23) C 0.770(2) -0.491(1) 0.333(2) 0.088(5) Uani 1.00 d .
C(24) C 0.941(1) -0.489(1) 0.534(1) 0.062(4) Uani 1.00 d .
C(25) C 0.809(1) -0.7262(10) 1.203(1) 0.043(3) Uani 1.00 d .
C(26) C 0.710(1) -0.7539(10) 1.156(1) 0.045(3) Uani 1.00 d .
C(27) C 0.586(1) -0.780(1) 1.095(1) 0.044(3) Uani 1.00 d .
C(28) C 0.523(1) -0.721(1) 1.118(2) 0.056(4) Uani 1.00 d .
C(29) C 0.410(1) -0.750(1) 1.052(2) 0.065(4) Uani 1.00 d .
C(30) C 0.359(1) -0.835(1) 0.960(1) 0.052(4) Uani 1.00 d .
C(31) C 0.426(1) -0.894(1) 0.936(1) 0.040(3) Uani 1.00 d .
C(32) C 0.372(1) -0.987(1) 0.837(1) 0.050(3) Uani 1.00 d .
C(33) C 0.396(1) -1.1359(9) 0.749(1) 0.043(3) Uani 1.00 d .
C(34) C 0.346(1) -1.208(1) 0.796(1) 0.047(3) Uani 1.00 d .
C(35) C 0.295(1) -1.307(1) 0.703(1) 0.056(4) Uani 1.00 d .
C(36) C 0.382(1) -1.337(1) 0.669(2) 0.061(4) Uani 1.00 d .
C(37) C 0.432(1) -1.268(1) 0.614(1) 0.057(4) Uani 1.00 d .
C(38) C 0.483(1) -1.1655(10) 0.711(1) 0.044(3) Uani 1.00 d .
C(39) C 0.249(1) -1.376(1) 0.757(2) 0.070(5) Uani 1.00 d .
C(40) C 0.533(1) -1.093(1) 0.659(1) 0.047(3) Uani 1.00 d .
C(41) C 0.449(1) -1.086(1) 0.526(1) 0.061(4) Uani 1.00 d .
C(42) C 0.641(1) -1.112(1) 0.657(2) 0.077(5) Uani 1.00 d .
C(43) C 0.627(1) -0.7266(9) 0.582(1) 0.036(3) Uani 1.00 d .
C(44) C 0.581(1) -0.787(1) 0.628(1) 0.045(3) Uani 1.00 d .
C(45) C 0.463(1) -0.817(1) 0.572(2) 0.056(4) Uani 1.00 d .
C(46) C 0.396(1) -0.780(1) 0.475(2) 0.059(4) Uani 1.00 d .
C(47) C 0.441(1) -0.721(1) 0.433(2) 0.058(4) Uani 1.00 d .
C(48) C 0.557(1) -0.6921(10) 0.484(1) 0.045(3) Uani 1.00 d .
C(49) C 0.749(1) -0.6968(10) 0.636(1) 0.038(3) Uani 1.00 d .
C(50) C 0.848(1) -0.677(1) 0.684(1) 0.044(3) Uani 1.00 d .
C(51) C 0.967(1) -0.6427(10) 0.752(1) 0.039(3) Uani 1.00 d .
C(52) C 1.039(1) -0.696(1) 0.732(2) 0.055(4) Uani 1.00 d .
C(53) C 1.156(1) -0.656(1) 0.803(1) 0.054(4) Uani 1.00 d .
C(54) C 1.195(1) -0.565(1) 0.891(1) 0.048(3) Uani 1.00 d .
C(55) C 1.119(1) -0.5172(10) 0.904(1) 0.041(3) Uani 1.00 d .
C(56) C 1.159(1) -0.419(1) 1.000(1) 0.046(3) Uani 1.00 d .
C(57) C 1.0889(10) -0.2774(9) 1.039(1) 0.041(3) Uani 1.00 d .
C(58) C 1.167(1) -0.209(1) 1.015(1) 0.048(3) Uani 1.00 d .
C(59) C 1.173(1) -0.105(1) 1.077(1) 0.057(3) Uani 1.00 d .
C(60) C 1.217(1) -0.089(1) 1.222(2) 0.064(4) Uani 1.00 d .
C(61) C 1.141(1) -0.161(1) 1.248(1) 0.053(4) Uani 1.00 d .
C(62) C 1.127(1) -0.2666(9) 1.183(1) 0.044(3) Uani 1.00 d .
C(63) C 1.241(1) -0.035(1) 1.052(2) 0.078(5) Uani 1.00 d .
C(64) C 1.046(1) -0.338(1) 1.206(1) 0.053(4) Uani 1.00 d .
C(65) C 1.095(2) -0.342(1) 1.345(2) 0.079(5) Uani 1.00 d .
C(66) C 0.930(1) -0.317(1) 1.167(1) 0.054(4) Uani 1.00 d .
C(67) C 0.650(1) -0.822(1) 0.729(1) 0.049(4) Uani 1.00 d .
C(68) C 0.717(1) -0.847(1) 0.814(1) 0.045(4) Uani 1.00 d .
C(69) C 0.808(1) -0.8663(10) 0.913(1) 0.040(3) Uani 1.00 d .
C(70) C 0.917(1) -0.831(1) 0.940(1) 0.053(4) Uani 1.00 d .
C(71) C 1.006(1) -0.851(1) 1.031(1) 0.051(4) Uani 1.00 d .
C(72) C 0.984(1) -0.909(1) 1.101(1) 0.050(3) Uani 1.00 d .
C(73) C 0.873(1) -0.944(1) 1.071(1) 0.048(3) Uani 1.00 d .
C(74) C 0.849(1) -1.008(1) 1.143(2) 0.063(4) Uani 1.00 d .
C(75) C 0.705(1) -1.0908(10) 1.182(1) 0.041(3) Uani 1.00 d .
C(76) C 0.669(1) -1.195(1) 1.093(1) 0.045(3) Uani 1.00 d .
C(77) C 0.630(1) -1.264(1) 1.154(1) 0.053(4) Uani 1.00 d .
C(78) C 0.595(2) -1.367(1) 1.067(2) 0.082(6) Uani 1.00 d .
C(79) C 0.533(1) -1.235(1) 1.177(1) 0.060(4) Uani 1.00 d .
C(80) C 0.572(1) -1.132(1) 1.267(1) 0.053(4) Uani 1.00 d .
C(81) C 0.615(1) -1.0615(9) 1.209(1) 0.043(3) Uani 1.00 d .
C(82) C 0.549(1) -0.920(1) 1.292(2) 0.067(4) Uani 1.00 d .
C(83) C 0.653(1) -0.956(1) 1.295(1) 0.055(3) Uani 1.00 d .
C(84) C 0.742(1) -0.941(1) 1.434(2) 0.064(4) Uani 1.00 d .
H(1) H 0.9760 -0.7589 1.3915 0.0661 Uiso 1.00 calc .
H(2) H 1.1660 -0.6976 1.4769 0.0724 Uiso 1.00 calc .
H(3) H 1.2313 -0.5992 1.3748 0.0726 Uiso 1.00 calc .
H(4) H 1.1011 -0.5579 1.2059 0.0668 Uiso 1.00 calc .
H(5) H 0.5938 -0.6259 0.9256 0.0558 Uiso 1.00 calc .
H(6) H 0.4566 -0.5900 0.7484 0.0622 Uiso 1.00 calc .
H(7) H 0.5089 -0.4775 0.6611 0.0563 Uiso 1.00 calc .
H(8) H 0.6973 -0.3408 0.7258 0.0603 Uiso 1.00 calc .
H(9) H 0.6693 -0.4243 0.6078 0.0603 Uiso 1.00 calc .
H(10) H 0.9567 -0.3263 0.7221 0.0500 Uiso 1.00 calc .
H(11) H 0.8040 -0.2199 0.6973 0.0576 Uiso 1.00 calc .
H(12) H 0.9086 -0.2084 0.8250 0.0576 Uiso 1.00 calc .
H(13) H 1.0223 -0.1643 0.7328 0.0627 Uiso 1.00 calc .
H(14) H 0.8237 -0.1797 0.5161 0.0779 Uiso 1.00 calc .
H(15) H 0.9402 -0.1435 0.5282 0.0779 Uiso 1.00 calc .
H(16) H 0.8727 -0.3052 0.4114 0.0621 Uiso 1.00 calc .
H(17) H 0.9771 -0.2934 0.5394 0.0621 Uiso 1.00 calc .
H(18) H 0.7581 -0.3522 0.5009 0.0509 Uiso 1.00 calc .
H(19) H 0.9832 -0.0370 0.8455 0.0827 Uiso 1.00 calc .
H(20) H 0.9951 -0.0110 0.7325 0.0827 Uiso 1.00 calc .
H(21) H 0.8780 -0.0434 0.7210 0.0827 Uiso 1.00 calc .
H(22) H 0.7820 -0.5023 0.5057 0.0736 Uiso 1.00 calc .
H(23) H 0.6979 -0.4766 0.3039 0.1026 Uiso 1.00 calc .
H(24) H 0.8129 -0.4522 0.3072 0.1026 Uiso 1.00 calc .
H(25) H 0.7616 -0.5546 0.2977 0.1026 Uiso 1.00 calc .
H(26) H 0.9341 -0.5544 0.4982 0.0747 Uiso 1.00 calc .
H(27) H 0.9911 -0.4522 0.5135 0.0747 Uiso 1.00 calc .
H(28) H 0.9754 -0.4757 0.6257 0.0747 Uiso 1.00 calc .
H(29) H 0.5582 -0.6624 1.1863 0.0678 Uiso 1.00 calc .
H(30) H 0.3654 -0.7080 1.0645 0.0743 Uiso 1.00 calc .
H(31) H 0.2782 -0.8562 0.9145 0.0563 Uiso 1.00 calc .
H(32) H 0.3407 -0.9795 0.7525 0.0649 Uiso 1.00 calc .
H(33) H 0.3109 -1.0218 0.8451 0.0649 Uiso 1.00 calc .
H(34) H 0.3364 -1.1282 0.6742 0.0517 Uiso 1.00 calc .
H(35) H 0.4011 -1.2096 0.8777 0.0584 Uiso 1.00 calc .
H(36) H 0.2874 -1.1848 0.8137 0.0584 Uiso 1.00 calc .
H(37) H 0.2350 -1.3034 0.6246 0.0635 Uiso 1.00 calc .
H(38) H 0.4408 -1.3427 0.7441 0.0725 Uiso 1.00 calc .
H(39) H 0.3496 -1.3982 0.6063 0.0725 Uiso 1.00 calc .
H(40) H 0.4896 -1.2914 0.5999 0.0635 Uiso 1.00 calc .
H(41) H 0.3758 -1.2671 0.5344 0.0635 Uiso 1.00 calc .
H(42) H 0.5430 -1.1690 0.7879 0.0520 Uiso 1.00 calc .
H(43) H 0.1943 -1.3509 0.7778 0.0798 Uiso 1.00 calc .
H(44) H 0.2139 -1.4354 0.6976 0.0798 Uiso 1.00 calc .
H(45) H 0.3068 -1.3789 0.8340 0.0798 Uiso 1.00 calc .
H(46) H 0.5533 -1.0317 0.7176 0.0509 Uiso 1.00 calc .
H(47) H 0.3854 -1.0706 0.5245 0.0716 Uiso 1.00 calc .
H(48) H 0.4843 -1.0418 0.4973 0.0716 Uiso 1.00 calc .
H(49) H 0.4264 -1.1478 0.4608 0.0716 Uiso 1.00 calc .
H(50) H 0.6253 -1.1741 0.6017 0.0907 Uiso 1.00 calc .
H(51) H 0.6745 -1.0667 0.6335 0.0907 Uiso 1.00 calc .
H(52) H 0.6936 -1.1127 0.7434 0.0907 Uiso 1.00 calc .
H(53) H 0.4275 -0.8587 0.6092 0.0648 Uiso 1.00 calc .
H(54) H 0.3155 -0.8020 0.4363 0.0673 Uiso 1.00 calc .
H(55) H 0.3924 -0.6985 0.3647 0.0740 Uiso 1.00 calc .
H(56) H 0.5907 -0.6486 0.4480 0.0556 Uiso 1.00 calc .
H(57) H 1.0099 -0.7591 0.6751 0.0628 Uiso 1.00 calc .
H(58) H 1.2050 -0.6909 0.7856 0.0657 Uiso 1.00 calc .
H(59) H 1.2745 -0.5376 0.9446 0.0598 Uiso 1.00 calc .
H(60) H 1.2220 -0.3841 1.0003 0.0581 Uiso 1.00 calc .
H(61) H 1.1812 -0.4268 1.0850 0.0581 Uiso 1.00 calc .
H(62) H 1.0177 -0.2604 1.0057 0.0464 Uiso 1.00 calc .
H(63) H 1.2392 -0.2189 1.0509 0.0572 Uiso 1.00 calc .
H(64) H 1.1406 -0.2188 0.9242 0.0572 Uiso 1.00 calc .
H(65) H 1.0989 -0.0942 1.0414 0.0678 Uiso 1.00 calc .
H(66) H 1.2907 -0.0952 1.2608 0.0804 Uiso 1.00 calc .
H(67) H 1.2171 -0.0249 1.2632 0.0804 Uiso 1.00 calc .
H(68) H 1.1716 -0.1520 1.3399 0.0636 Uiso 1.00 calc .
H(69) H 1.0686 -0.1491 1.2193 0.0636 Uiso 1.00 calc .
H(70) H 1.1993 -0.2796 1.2181 0.0513 Uiso 1.00 calc .
H(71) H 1.3172 -0.0413 1.0825 0.0881 Uiso 1.00 calc .
H(72) H 1.2137 -0.0435 0.9588 0.0881 Uiso 1.00 calc .
H(73) H 1.2449 0.0296 1.0878 0.0881 Uiso 1.00 calc .
H(74) H 1.0349 -0.4011 1.1546 0.0631 Uiso 1.00 calc .
H(75) H 1.0459 -0.3888 1.3551 0.0982 Uiso 1.00 calc .
H(76) H 1.1646 -0.3608 1.3692 0.0982 Uiso 1.00 calc .
H(77) H 1.1082 -0.2829 1.4015 0.0982 Uiso 1.00 calc .
H(78) H 0.9373 -0.2563 1.2197 0.0657 Uiso 1.00 calc .
H(79) H 0.8944 -0.3193 1.0808 0.0657 Uiso 1.00 calc .
H(80) H 0.8828 -0.3633 1.1823 0.0657 Uiso 1.00 calc .
H(81) H 0.9313 -0.7888 0.8907 0.0665 Uiso 1.00 calc .
H(82) H 1.0815 -0.8272 1.0475 0.0639 Uiso 1.00 calc .
H(83) H 1.0429 -0.9233 1.1686 0.0545 Uiso 1.00 calc .
H(84) H 0.8932 -0.9764 1.2391 0.0753 Uiso 1.00 calc .
H(85) H 0.8679 -1.0656 1.1294 0.0753 Uiso 1.00 calc .
H(86) H 0.7682 -1.0847 1.2621 0.0499 Uiso 1.00 calc .
H(87) H 0.6062 -1.1995 1.0123 0.0556 Uiso 1.00 calc .
H(88) H 0.7269 -1.2105 1.0783 0.0556 Uiso 1.00 calc .
H(89) H 0.6920 -1.2577 1.2360 0.0609 Uiso 1.00 calc .
H(90) H 0.4723 -1.2384 1.0947 0.0672 Uiso 1.00 calc .
H(91) H 0.5052 -1.2801 1.2100 0.0672 Uiso 1.00 calc .
H(92) H 0.5130 -1.1145 1.2845 0.0620 Uiso 1.00 calc .
H(93) H 0.6321 -1.1288 1.3511 0.0620 Uiso 1.00 calc .
H(94) H 0.5519 -1.0669 1.1273 0.0514 Uiso 1.00 calc .
H(95) H 0.5749 -1.4111 1.1040 0.0959 Uiso 1.00 calc .
H(96) H 0.5364 -1.3738 0.9847 0.0959 Uiso 1.00 calc .
H(97) H 0.6581 -1.3820 1.0540 0.0959 Uiso 1.00 calc .
H(98) H 0.6842 -0.9165 1.2573 0.0665 Uiso 1.00 calc .
H(99) H 0.5708 -0.8568 1.3412 0.0814 Uiso 1.00 calc .
H(100) H 0.4963 -0.9285 1.2068 0.0814 Uiso 1.00 calc .
H(101) H 0.5162 -0.9589 1.3292 0.0814 Uiso 1.00 calc .
H(102) H 0.7135 -0.9779 1.4754 0.0747 Uiso 1.00 calc .
H(103) H 0.8066 -0.9602 1.4356 0.0747 Uiso 1.00 calc .
H(104) H 0.7653 -0.8760 1.4840 0.0747 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)
;
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
O(1) Cu(1) O(3) 90.7(3) 1_555 1_555 1_555 yes
O(1) Cu(1) N(1) 78.2(5) 1_555 1_555 1_555 yes
O(1) Cu(1) N(3) 122.4(5) 1_555 1_555 1_555 yes
O(3) Cu(1) N(1) 138.6(4) 1_555 1_555 1_555 yes
O(3) Cu(1) N(3) 76.3(4) 1_555 1_555 1_555 yes
N(1) Cu(1) N(3) 142.7(5) 1_555 1_555 1_555 yes
N(2) Cu(2) N(4) 138.4(5) 1_555 1_555 1_555 yes
F(7) P(1) F(8) 90.3(7) 1_555 1_555 1_555 yes
F(7) P(1) F(9) 92.1(7) 1_555 1_555 1_555 yes
F(7) P(1) F(10) 173.0(9) 1_555 1_555 1_555 yes
F(7) P(1) F(11) 92.6(7) 1_555 1_555 1_555 yes
F(7) P(1) F(12) 88.0(7) 1_555 1_555 1_555 yes
F(8) P(1) F(9) 90.9(8) 1_555 1_555 1_555 yes
F(8) P(1) F(10) 96.5(7) 1_555 1_555 1_555 yes
F(8) P(1) F(11) 176.8(6) 1_555 1_555 1_555 yes
F(8) P(1) F(12) 85.9(8) 1_555 1_555 1_555 yes
F(9) P(1) F(10) 89.5(7) 1_555 1_555 1_555 yes
F(9) P(1) F(11) 90.1(8) 1_555 1_555 1_555 yes
F(9) P(1) F(12) 176.9(8) 1_555 1_555 1_555 yes
F(10) P(1) F(11) 80.5(7) 1_555 1_555 1_555 yes
F(10) P(1) F(12) 90.8(7) 1_555 1_555 1_555 yes
F(11) P(1) F(12) 93.0(8) 1_555 1_555 1_555 yes
F(1) P(2) F(2) 89.8(8) 1_555 1_555 1_555 yes
F(1) P(2) F(3) 89.2(8) 1_555 1_555 1_555 yes
F(1) P(2) F(4) 175.6(8) 1_555 1_555 1_555 yes
F(1) P(2) F(5) 88.5(7) 1_555 1_555 1_555 yes
F(1) P(2) F(6) 86.7(7) 1_555 1_555 1_555 yes
F(2) P(2) F(3) 99.5(9) 1_555 1_555 1_555 yes
F(2) P(2) F(4) 87.1(8) 1_555 1_555 1_555 yes
F(2) P(2) F(5) 174.0(10) 1_555 1_555 1_555 yes
F(2) P(2) F(6) 82.6(8) 1_555 1_555 1_555 yes
F(3) P(2) F(4) 88.2(8) 1_555 1_555 1_555 yes
F(3) P(2) F(5) 86.3(7) 1_555 1_555 1_555 yes
F(3) P(2) F(6) 175.4(7) 1_555 1_555 1_555 yes
F(4) P(2) F(5) 94.9(7) 1_555 1_555 1_555 yes
F(4) P(2) F(6) 96.1(7) 1_555 1_555 1_555 yes
F(5) P(2) F(6) 91.6(7) 1_555 1_555 1_555 yes
Cu(1) O(1) C(14) 112.0(9) 1_555 1_555 1_555 yes
Cu(1) O(1) C(15) 129.7(8) 1_555 1_555 1_555 yes
C(14) O(1) C(15) 118(1) 1_555 1_555 1_555 yes
C(32) O(2) C(33) 111(1) 1_555 1_555 1_555 yes
Cu(1) O(3) C(56) 111.1(8) 1_555 1_555 1_555 yes
Cu(1) O(3) C(57) 125.6(8) 1_555 1_555 1_555 yes
C(56) O(3) C(57) 117.7(10) 1_555 1_555 1_555 yes
C(74) O(4) C(75) 115(1) 1_555 1_555 1_555 yes
Cu(1) N(1) C(9) 121(1) 1_555 1_555 1_555 yes
Cu(1) N(1) C(13) 120(1) 1_555 1_555 1_555 yes
C(9) N(1) C(13) 115(1) 1_555 1_555 1_555 yes
Cu(2) N(2) C(27) 118(1) 1_555 1_555 1_555 yes
Cu(2) N(2) C(31) 123(1) 1_555 1_555 1_555 yes
C(27) N(2) C(31) 117(1) 1_555 1_555 1_555 yes
Cu(1) N(3) C(51) 119.0(10) 1_555 1_555 1_555 yes
Cu(1) N(3) C(55) 120(1) 1_555 1_555 1_555 yes
C(51) N(3) C(55) 120(1) 1_555 1_555 1_555 yes
Cu(2) N(4) C(69) 119(1) 1_555 1_555 1_555 yes
Cu(2) N(4) C(73) 119(1) 1_555 1_555 1_555 yes
C(69) N(4) C(73) 118(1) 1_555 1_555 1_555 yes
C(2) C(1) C(6) 119(1) 1_555 1_555 1_555 yes
C(2) C(1) C(7) 116(1) 1_555 1_555 1_555 yes
C(6) C(1) C(7) 123(1) 1_555 1_555 1_555 yes
C(1) C(2) C(3) 116(1) 1_555 1_555 1_555 yes
C(1) C(2) C(25) 120(1) 1_555 1_555 1_555 yes
C(3) C(2) C(25) 123(1) 1_555 1_555 1_555 yes
C(2) C(3) C(4) 123(1) 1_555 1_555 1_555 yes
C(2) C(3) H(1) 117 1_555 1_555 1_555 no
C(4) C(3) H(1) 118 1_555 1_555 1_555 no
C(3) C(4) C(5) 118(1) 1_555 1_555 1_555 yes
C(3) C(4) H(2) 120 1_555 1_555 1_555 no
C(5) C(4) H(2) 121 1_555 1_555 1_555 no
C(4) C(5) C(6) 118(1) 1_555 1_555 1_555 yes
C(4) C(5) H(3) 120 1_555 1_555 1_555 no
C(6) C(5) H(3) 120 1_555 1_555 1_555 no
C(1) C(6) C(5) 123(1) 1_555 1_555 1_555 yes
C(1) C(6) H(4) 117 1_555 1_555 1_555 no
C(5) C(6) H(4) 119 1_555 1_555 1_555 no
C(1) C(7) C(8) 179(1) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 173(2) 1_555 1_555 1_555 yes
N(1) C(9) C(8) 114(1) 1_555 1_555 1_555 yes
N(1) C(9) C(10) 123(1) 1_555 1_555 1_555 yes
C(8) C(9) C(10) 121(1) 1_555 1_555 1_555 yes
C(9) C(10) C(11) 116(1) 1_555 1_555 1_555 yes
C(9) C(10) H(5) 120 1_555 1_555 1_555 no
C(11) C(10) H(5) 122 1_555 1_555 1_555 no
C(10) C(11) C(12) 121(1) 1_555 1_555 1_555 yes
C(10) C(11) H(6) 118 1_555 1_555 1_555 no
C(12) C(11) H(6) 119 1_555 1_555 1_555 no
C(11) C(12) C(13) 118(1) 1_555 1_555 1_555 yes
C(11) C(12) H(7) 121 1_555 1_555 1_555 no
C(13) C(12) H(7) 120 1_555 1_555 1_555 no
N(1) C(13) C(12) 123(1) 1_555 1_555 1_555 yes
N(1) C(13) C(14) 117(1) 1_555 1_555 1_555 yes
C(12) C(13) C(14) 118(1) 1_555 1_555 1_555 yes
O(1) C(14) C(13) 109(1) 1_555 1_555 1_555 yes
O(1) C(14) H(8) 110 1_555 1_555 1_555 no
O(1) C(14) H(9) 113 1_555 1_555 1_555 no
C(13) C(14) H(8) 106 1_555 1_555 1_555 no
C(13) C(14) H(9) 109 1_555 1_555 1_555 no
H(8) C(14) H(9) 106 1_555 1_555 1_555 no
O(1) C(15) C(16) 112(1) 1_555 1_555 1_555 yes
O(1) C(15) C(20) 114(1) 1_555 1_555 1_555 yes
O(1) C(15) H(10) 106 1_555 1_555 1_555 no
C(16) C(15) C(20) 111(1) 1_555 1_555 1_555 yes
C(16) C(15) H(10) 104 1_555 1_555 1_555 no
C(20) C(15) H(10) 107 1_555 1_555 1_555 no
C(15) C(16) C(17) 112(1) 1_555 1_555 1_555 yes
C(15) C(16) H(11) 108 1_555 1_555 1_555 no
C(15) C(16) H(12) 108 1_555 1_555 1_555 no
C(17) C(16) H(11) 109 1_555 1_555 1_555 no
C(17) C(16) H(12) 110 1_555 1_555 1_555 no
H(11) C(16) H(12) 106 1_555 1_555 1_555 no
C(16) C(17) C(18) 108(1) 1_555 1_555 1_555 yes
C(16) C(17) C(21) 111(1) 1_555 1_555 1_555 yes
C(16) C(17) H(13) 108 1_555 1_555 1_555 no
C(18) C(17) C(21) 112(1) 1_555 1_555 1_555 yes
C(18) C(17) H(13) 106 1_555 1_555 1_555 no
C(21) C(17) H(13) 107 1_555 1_555 1_555 no
C(17) C(18) C(19) 110(1) 1_555 1_555 1_555 yes
C(17) C(18) H(14) 107 1_555 1_555 1_555 no
C(17) C(18) H(15) 109 1_555 1_555 1_555 no
C(19) C(18) H(14) 109 1_555 1_555 1_555 no
C(19) C(18) H(15) 112 1_555 1_555 1_555 no
H(14) C(18) H(15) 106 1_555 1_555 1_555 no
C(18) C(19) C(20) 112(1) 1_555 1_555 1_555 yes
C(18) C(19) H(16) 109 1_555 1_555 1_555 no
C(18) C(19) H(17) 107 1_555 1_555 1_555 no
C(20) C(19) H(16) 111 1_555 1_555 1_555 no
C(20) C(19) H(17) 109 1_555 1_555 1_555 no
H(16) C(19) H(17) 106 1_555 1_555 1_555 no
C(15) C(20) C(19) 107(1) 1_555 1_555 1_555 yes
C(15) C(20) C(22) 114(1) 1_555 1_555 1_555 yes
C(15) C(20) H(18) 107 1_555 1_555 1_555 no
C(19) C(20) C(22) 113(1) 1_555 1_555 1_555 yes
C(19) C(20) H(18) 106 1_555 1_555 1_555 no
C(22) C(20) H(18) 106 1_555 1_555 1_555 no
C(17) C(21) H(19) 112 1_555 1_555 1_555 no
C(17) C(21) H(20) 111 1_555 1_555 1_555 no
C(17) C(21) H(21) 112 1_555 1_555 1_555 no
H(19) C(21) H(20) 105 1_555 1_555 1_555 no
H(19) C(21) H(21) 108 1_555 1_555 1_555 no
H(20) C(21) H(21) 106 1_555 1_555 1_555 no
C(20) C(22) C(23) 110(1) 1_555 1_555 1_555 yes
C(20) C(22) C(24) 114(1) 1_555 1_555 1_555 yes
C(20) C(22) H(22) 108 1_555 1_555 1_555 no
C(23) C(22) C(24) 110(1) 1_555 1_555 1_555 yes
C(23) C(22) H(22) 106 1_555 1_555 1_555 no
C(24) C(22) H(22) 106 1_555 1_555 1_555 no
C(22) C(23) H(23) 108 1_555 1_555 1_555 no
C(22) C(23) H(24) 108 1_555 1_555 1_555 no
C(22) C(23) H(25) 111 1_555 1_555 1_555 no
H(23) C(23) H(24) 107 1_555 1_555 1_555 no
H(23) C(23) H(25) 109 1_555 1_555 1_555 no
H(24) C(23) H(25) 110 1_555 1_555 1_555 no
C(22) C(24) H(26) 112 1_555 1_555 1_555 no
C(22) C(24) H(27) 110 1_555 1_555 1_555 no
C(22) C(24) H(28) 111 1_555 1_555 1_555 no
H(26) C(24) H(27) 107 1_555 1_555 1_555 no
H(26) C(24) H(28) 107 1_555 1_555 1_555 no
H(27) C(24) H(28) 107 1_555 1_555 1_555 no
C(2) C(25) C(26) 176(2) 1_555 1_555 1_555 yes
C(25) C(26) C(27) 174(1) 1_555 1_555 1_555 yes
N(2) C(27) C(26) 113(1) 1_555 1_555 1_555 yes
N(2) C(27) C(28) 122(1) 1_555 1_555 1_555 yes
C(26) C(27) C(28) 124(1) 1_555 1_555 1_555 yes
C(27) C(28) C(29) 119(1) 1_555 1_555 1_555 yes
C(27) C(28) H(29) 120 1_555 1_555 1_555 no
C(29) C(28) H(29) 119 1_555 1_555 1_555 no
C(28) C(29) C(30) 120(1) 1_555 1_555 1_555 yes
C(28) C(29) H(30) 120 1_555 1_555 1_555 no
C(30) C(29) H(30) 118 1_555 1_555 1_555 no
C(29) C(30) C(31) 118(1) 1_555 1_555 1_555 yes
C(29) C(30) H(31) 120 1_555 1_555 1_555 no
C(31) C(30) H(31) 120 1_555 1_555 1_555 no
N(2) C(31) C(30) 121(1) 1_555 1_555 1_555 yes
N(2) C(31) C(32) 119(1) 1_555 1_555 1_555 yes
C(30) C(31) C(32) 119(1) 1_555 1_555 1_555 yes
O(2) C(32) C(31) 111(1) 1_555 1_555 1_555 yes
O(2) C(32) H(32) 108 1_555 1_555 1_555 no
O(2) C(32) H(33) 107 1_555 1_555 1_555 no
C(31) C(32) H(32) 111 1_555 1_555 1_555 no
C(31) C(32) H(33) 111 1_555 1_555 1_555 no
H(32) C(32) H(33) 106 1_555 1_555 1_555 no
O(2) C(33) C(34) 111(1) 1_555 1_555 1_555 yes
O(2) C(33) C(38) 107(1) 1_555 1_555 1_555 yes
O(2) C(33) H(34) 108 1_555 1_555 1_555 no
C(34) C(33) C(38) 113(1) 1_555 1_555 1_555 yes
C(34) C(33) H(34) 108 1_555 1_555 1_555 no
C(38) C(33) H(34) 107 1_555 1_555 1_555 no
C(33) C(34) C(35) 114(1) 1_555 1_555 1_555 yes
C(33) C(34) H(35) 109 1_555 1_555 1_555 no
C(33) C(34) H(36) 108 1_555 1_555 1_555 no
C(35) C(34) H(35) 110 1_555 1_555 1_555 no
C(35) C(34) H(36) 108 1_555 1_555 1_555 no
H(35) C(34) H(36) 104 1_555 1_555 1_555 no
C(34) C(35) C(36) 108(1) 1_555 1_555 1_555 yes
C(34) C(35) C(39) 111(1) 1_555 1_555 1_555 yes
C(34) C(35) H(37) 108 1_555 1_555 1_555 no
C(36) C(35) C(39) 112(1) 1_555 1_555 1_555 yes
C(36) C(35) H(37) 107 1_555 1_555 1_555 no
C(39) C(35) H(37) 108 1_555 1_555 1_555 no
C(35) C(36) C(37) 114(1) 1_555 1_555 1_555 yes
C(35) C(36) H(38) 108 1_555 1_555 1_555 no
C(35) C(36) H(39) 108 1_555 1_555 1_555 no
C(37) C(36) H(38) 108 1_555 1_555 1_555 no
C(37) C(36) H(39) 107 1_555 1_555 1_555 no
H(38) C(36) H(39) 108 1_555 1_555 1_555 no
C(36) C(37) C(38) 110(1) 1_555 1_555 1_555 yes
C(36) C(37) H(40) 108 1_555 1_555 1_555 no
C(36) C(37) H(41) 109 1_555 1_555 1_555 no
C(38) C(37) H(40) 109 1_555 1_555 1_555 no
C(38) C(37) H(41) 110 1_555 1_555 1_555 no
H(40) C(37) H(41) 108 1_555 1_555 1_555 no
C(33) C(38) C(37) 109(1) 1_555 1_555 1_555 yes
C(33) C(38) C(40) 114(1) 1_555 1_555 1_555 yes
C(33) C(38) H(42) 105 1_555 1_555 1_555 no
C(37) C(38) C(40) 112(1) 1_555 1_555 1_555 yes
C(37) C(38) H(42) 107 1_555 1_555 1_555 no
C(40) C(38) H(42) 106 1_555 1_555 1_555 no
C(35) C(39) H(43) 108 1_555 1_555 1_555 no
C(35) C(39) H(44) 111 1_555 1_555 1_555 no
C(35) C(39) H(45) 109 1_555 1_555 1_555 no
H(43) C(39) H(44) 108 1_555 1_555 1_555 no
H(43) C(39) H(45) 107 1_555 1_555 1_555 no
H(44) C(39) H(45) 111 1_555 1_555 1_555 no
C(38) C(40) C(41) 113(1) 1_555 1_555 1_555 yes
C(38) C(40) C(42) 111(1) 1_555 1_555 1_555 yes
C(38) C(40) H(46) 107 1_555 1_555 1_555 no
C(41) C(40) C(42) 110(1) 1_555 1_555 1_555 yes
C(41) C(40) H(46) 106 1_555 1_555 1_555 no
C(42) C(40) H(46) 106 1_555 1_555 1_555 no
C(40) C(41) H(47) 113 1_555 1_555 1_555 no
C(40) C(41) H(48) 111 1_555 1_555 1_555 no
C(40) C(41) H(49) 109 1_555 1_555 1_555 no
H(47) C(41) H(48) 109 1_555 1_555 1_555 no
H(47) C(41) H(49) 107 1_555 1_555 1_555 no
H(48) C(41) H(49) 104 1_555 1_555 1_555 no
C(40) C(42) H(50) 110 1_555 1_555 1_555 no
C(40) C(42) H(51) 112 1_555 1_555 1_555 no
C(40) C(42) H(52) 108 1_555 1_555 1_555 no
H(50) C(42) H(51) 111 1_555 1_555 1_555 no
H(50) C(42) H(52) 105 1_555 1_555 1_555 no
H(51) C(42) H(52) 108 1_555 1_555 1_555 no
C(44) C(43) C(48) 119(1) 1_555 1_555 1_555 yes
C(44) C(43) C(49) 119(1) 1_555 1_555 1_555 yes
C(48) C(43) C(49) 120(1) 1_555 1_555 1_555 yes
C(43) C(44) C(45) 119(1) 1_555 1_555 1_555 yes
C(43) C(44) C(67) 120(1) 1_555 1_555 1_555 yes
C(45) C(44) C(67) 120(1) 1_555 1_555 1_555 yes
C(44) C(45) C(46) 119(1) 1_555 1_555 1_555 yes
C(44) C(45) H(53) 120 1_555 1_555 1_555 no
C(46) C(45) H(53) 119 1_555 1_555 1_555 no
C(45) C(46) C(47) 120(1) 1_555 1_555 1_555 yes
C(45) C(46) H(54) 119 1_555 1_555 1_555 no
C(47) C(46) H(54) 119 1_555 1_555 1_555 no
C(46) C(47) C(48) 120(1) 1_555 1_555 1_555 yes
C(46) C(47) H(55) 118 1_555 1_555 1_555 no
C(48) C(47) H(55) 120 1_555 1_555 1_555 no
C(43) C(48) C(47) 120(1) 1_555 1_555 1_555 yes
C(43) C(48) H(56) 119 1_555 1_555 1_555 no
C(47) C(48) H(56) 119 1_555 1_555 1_555 no
C(43) C(49) C(50) 175(1) 1_555 1_555 1_555 yes
C(49) C(50) C(51) 173(1) 1_555 1_555 1_555 yes
N(3) C(51) C(50) 116(1) 1_555 1_555 1_555 yes
N(3) C(51) C(52) 120(1) 1_555 1_555 1_555 yes
C(50) C(51) C(52) 122(1) 1_555 1_555 1_555 yes
C(51) C(52) C(53) 118(1) 1_555 1_555 1_555 yes
C(51) C(52) H(57) 120 1_555 1_555 1_555 no
C(53) C(52) H(57) 120 1_555 1_555 1_555 no
C(52) C(53) C(54) 119(1) 1_555 1_555 1_555 yes
C(52) C(53) H(58) 118 1_555 1_555 1_555 no
C(54) C(53) H(58) 122 1_555 1_555 1_555 no
C(53) C(54) C(55) 119(1) 1_555 1_555 1_555 yes
C(53) C(54) H(59) 121 1_555 1_555 1_555 no
C(55) C(54) H(59) 119 1_555 1_555 1_555 no
N(3) C(55) C(54) 122(1) 1_555 1_555 1_555 yes
N(3) C(55) C(56) 116(1) 1_555 1_555 1_555 yes
C(54) C(55) C(56) 120(1) 1_555 1_555 1_555 yes
O(3) C(56) C(55) 108(1) 1_555 1_555 1_555 yes
O(3) C(56) H(60) 112 1_555 1_555 1_555 no
O(3) C(56) H(61) 111 1_555 1_555 1_555 no
C(55) C(56) H(60) 108 1_555 1_555 1_555 no
C(55) C(56) H(61) 108 1_555 1_555 1_555 no
H(60) C(56) H(61) 107 1_555 1_555 1_555 no
O(3) C(57) C(58) 110(1) 1_555 1_555 1_555 yes
O(3) C(57) C(62) 113(1) 1_555 1_555 1_555 yes
O(3) C(57) H(62) 106 1_555 1_555 1_555 no
C(58) C(57) C(62) 113(1) 1_555 1_555 1_555 yes
C(58) C(57) H(62) 105 1_555 1_555 1_555 no
C(62) C(57) H(62) 106 1_555 1_555 1_555 no
C(57) C(58) C(59) 111(1) 1_555 1_555 1_555 yes
C(57) C(58) H(63) 109 1_555 1_555 1_555 no
C(57) C(58) H(64) 110 1_555 1_555 1_555 no
C(59) C(58) H(63) 108 1_555 1_555 1_555 no
C(59) C(58) H(64) 108 1_555 1_555 1_555 no
H(63) C(58) H(64) 107 1_555 1_555 1_555 no
C(58) C(59) C(60) 108(1) 1_555 1_555 1_555 yes
C(58) C(59) C(63) 114(1) 1_555 1_555 1_555 yes
C(58) C(59) H(65) 108 1_555 1_555 1_555 no
C(60) C(59) C(63) 111(1) 1_555 1_555 1_555 yes
C(60) C(59) H(65) 107 1_555 1_555 1_555 no
C(63) C(59) H(65) 106 1_555 1_555 1_555 no
C(59) C(60) C(61) 110(1) 1_555 1_555 1_555 yes
C(59) C(60) H(66) 110 1_555 1_555 1_555 no
C(59) C(60) H(67) 110 1_555 1_555 1_555 no
C(61) C(60) H(66) 109 1_555 1_555 1_555 no
C(61) C(60) H(67) 108 1_555 1_555 1_555 no
H(66) C(60) H(67) 107 1_555 1_555 1_555 no
C(60) C(61) C(62) 114(1) 1_555 1_555 1_555 yes
C(60) C(61) H(68) 109 1_555 1_555 1_555 no
C(60) C(61) H(69) 110 1_555 1_555 1_555 no
C(62) C(61) H(68) 107 1_555 1_555 1_555 no
C(62) C(61) H(69) 107 1_555 1_555 1_555 no
H(68) C(61) H(69) 106 1_555 1_555 1_555 no
C(57) C(62) C(61) 106(1) 1_555 1_555 1_555 yes
C(57) C(62) C(64) 112(1) 1_555 1_555 1_555 yes
C(57) C(62) H(70) 106 1_555 1_555 1_555 no
C(61) C(62) C(64) 114(1) 1_555 1_555 1_555 yes
C(61) C(62) H(70) 107 1_555 1_555 1_555 no
C(64) C(62) H(70) 108 1_555 1_555 1_555 no
C(59) C(63) H(71) 112 1_555 1_555 1_555 no
C(59) C(63) H(72) 111 1_555 1_555 1_555 no
C(59) C(63) H(73) 114 1_555 1_555 1_555 no
H(71) C(63) H(72) 104 1_555 1_555 1_555 no
H(71) C(63) H(73) 107 1_555 1_555 1_555 no
H(72) C(63) H(73) 105 1_555 1_555 1_555 no
C(62) C(64) C(65) 112(1) 1_555 1_555 1_555 yes
C(62) C(64) C(66) 112(1) 1_555 1_555 1_555 yes
C(62) C(64) H(74) 108 1_555 1_555 1_555 no
C(65) C(64) C(66) 108(1) 1_555 1_555 1_555 yes
C(65) C(64) H(74) 106 1_555 1_555 1_555 no
C(66) C(64) H(74) 107 1_555 1_555 1_555 no
C(64) C(65) H(75) 110 1_555 1_555 1_555 no
C(64) C(65) H(76) 110 1_555 1_555 1_555 no
C(64) C(65) H(77) 111 1_555 1_555 1_555 no
H(75) C(65) H(76) 106 1_555 1_555 1_555 no
H(75) C(65) H(77) 108 1_555 1_555 1_555 no
H(76) C(65) H(77) 108 1_555 1_555 1_555 no
C(64) C(66) H(78) 109 1_555 1_555 1_555 no
C(64) C(66) H(79) 111 1_555 1_555 1_555 no
C(64) C(66) H(80) 109 1_555 1_555 1_555 no
H(78) C(66) H(79) 110 1_555 1_555 1_555 no
H(78) C(66) H(80) 106 1_555 1_555 1_555 no
H(79) C(66) H(80) 108 1_555 1_555 1_555 no
C(44) C(67) C(68) 173(2) 1_555 1_555 1_555 yes
C(67) C(68) C(69) 171(1) 1_555 1_555 1_555 yes
N(4) C(69) C(68) 118(1) 1_555 1_555 1_555 yes
N(4) C(69) C(70) 119(1) 1_555 1_555 1_555 yes
C(68) C(69) C(70) 121(1) 1_555 1_555 1_555 yes
C(69) C(70) C(71) 122(1) 1_555 1_555 1_555 yes
C(69) C(70) H(81) 118 1_555 1_555 1_555 no
C(71) C(70) H(81) 119 1_555 1_555 1_555 no
C(70) C(71) C(72) 117(1) 1_555 1_555 1_555 yes
C(70) C(71) H(82) 121 1_555 1_555 1_555 no
C(72) C(71) H(82) 120 1_555 1_555 1_555 no
C(71) C(72) C(73) 118(1) 1_555 1_555 1_555 yes
C(71) C(72) H(83) 121 1_555 1_555 1_555 no
C(73) C(72) H(83) 120 1_555 1_555 1_555 no
N(4) C(73) C(72) 122(1) 1_555 1_555 1_555 yes
N(4) C(73) C(74) 119(1) 1_555 1_555 1_555 yes
C(72) C(73) C(74) 118(1) 1_555 1_555 1_555 yes
O(4) C(74) C(73) 111(1) 1_555 1_555 1_555 yes
O(4) C(74) H(84) 105 1_555 1_555 1_555 no
O(4) C(74) H(85) 108 1_555 1_555 1_555 no
C(73) C(74) H(84) 110 1_555 1_555 1_555 no
C(73) C(74) H(85) 114 1_555 1_555 1_555 no
H(84) C(74) H(85) 105 1_555 1_555 1_555 no
O(4) C(75) C(76) 108(1) 1_555 1_555 1_555 yes
O(4) C(75) C(81) 108(1) 1_555 1_555 1_555 yes
O(4) C(75) H(86) 108 1_555 1_555 1_555 no
C(76) C(75) C(81) 113(1) 1_555 1_555 1_555 yes
C(76) C(75) H(86) 109 1_555 1_555 1_555 no
C(81) C(75) H(86) 108 1_555 1_555 1_555 no
C(75) C(76) C(77) 110(1) 1_555 1_555 1_555 yes
C(75) C(76) H(87) 108 1_555 1_555 1_555 no
C(75) C(76) H(88) 110 1_555 1_555 1_555 no
C(77) C(76) H(87) 107 1_555 1_555 1_555 no
C(77) C(76) H(88) 110 1_555 1_555 1_555 no
H(87) C(76) H(88) 108 1_555 1_555 1_555 no
C(76) C(77) C(78) 110(1) 1_555 1_555 1_555 yes
C(76) C(77) C(79) 108(1) 1_555 1_555 1_555 yes
C(76) C(77) H(89) 107 1_555 1_555 1_555 no
C(78) C(77) C(79) 112(1) 1_555 1_555 1_555 yes
C(78) C(77) H(89) 110 1_555 1_555 1_555 no
C(79) C(77) H(89) 108 1_555 1_555 1_555 no
C(77) C(78) H(95) 111 1_555 1_555 1_555 no
C(77) C(78) H(96) 110 1_555 1_555 1_555 no
C(77) C(78) H(97) 109 1_555 1_555 1_555 no
H(95) C(78) H(96) 110 1_555 1_555 1_555 no
H(95) C(78) H(97) 108 1_555 1_555 1_555 no
H(96) C(78) H(97) 107 1_555 1_555 1_555 no
C(77) C(79) C(80) 110(1) 1_555 1_555 1_555 yes
C(77) C(79) H(90) 108 1_555 1_555 1_555 no
C(77) C(79) H(91) 109 1_555 1_555 1_555 no
C(80) C(79) H(90) 109 1_555 1_555 1_555 no
C(80) C(79) H(91) 112 1_555 1_555 1_555 no
H(90) C(79) H(91) 106 1_555 1_555 1_555 no
C(79) C(80) C(81) 110(1) 1_555 1_555 1_555 yes
C(79) C(80) H(92) 111 1_555 1_555 1_555 no
C(79) C(80) H(93) 109 1_555 1_555 1_555 no
C(81) C(80) H(92) 111 1_555 1_555 1_555 no
C(81) C(80) H(93) 109 1_555 1_555 1_555 no
H(92) C(80) H(93) 105 1_555 1_555 1_555 no
C(75) C(81) C(80) 110(1) 1_555 1_555 1_555 yes
C(75) C(81) C(83) 112(1) 1_555 1_555 1_555 yes
C(75) C(81) H(94) 107 1_555 1_555 1_555 no
C(80) C(81) C(83) 112(1) 1_555 1_555 1_555 yes
C(80) C(81) H(94) 106 1_555 1_555 1_555 no
C(83) C(81) H(94) 108 1_555 1_555 1_555 no
C(83) C(82) H(99) 110 1_555 1_555 1_555 no
C(83) C(82) H(100) 110 1_555 1_555 1_555 no
C(83) C(82) H(101) 106 1_555 1_555 1_555 no
H(99) C(82) H(100) 111 1_555 1_555 1_555 no
H(99) C(82) H(101) 108 1_555 1_555 1_555 no
H(100) C(82) H(101) 108 1_555 1_555 1_555 no
C(81) C(83) C(82) 110(1) 1_555 1_555 1_555 yes
C(81) C(83) C(84) 113(1) 1_555 1_555 1_555 yes
C(81) C(83) H(98) 107 1_555 1_555 1_555 no
C(82) C(83) C(84) 111(1) 1_555 1_555 1_555 yes
C(82) C(83) H(98) 105 1_555 1_555 1_555 no
C(84) C(83) H(98) 107 1_555 1_555 1_555 no
C(83) C(84) H(102) 109 1_555 1_555 1_555 no
C(83) C(84) H(103) 110 1_555 1_555 1_555 no
C(83) C(84) H(104) 111 1_555 1_555 1_555 no
H(102) C(84) H(103) 107 1_555 1_555 1_555 no
H(102) C(84) H(104) 108 1_555 1_555 1_555 no
H(103) C(84) H(104) 108 1_555 1_555 1_555 no
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
Cu(1) O(1) 2.25(1) 1_555 1_555 yes
Cu(1) O(3) 2.246(9) 1_555 1_555 yes
Cu(1) N(1) 1.91(1) 1_555 1_555 yes
Cu(1) N(3) 1.99(1) 1_555 1_555 yes
Cu(2) N(2) 1.96(1) 1_555 1_555 yes
Cu(2) N(4) 2.03(1) 1_555 1_555 yes
P(1) F(7) 1.56(1) 1_555 1_555 yes
P(1) F(8) 1.57(1) 1_555 1_555 yes
P(1) F(9) 1.61(1) 1_555 1_555 yes
P(1) F(10) 1.64(1) 1_555 1_555 yes
P(1) F(11) 1.59(1) 1_555 1_555 yes
P(1) F(12) 1.60(1) 1_555 1_555 yes
P(2) F(1) 1.61(1) 1_555 1_555 yes
P(2) F(2) 1.54(1) 1_555 1_555 yes
P(2) F(3) 1.58(1) 1_555 1_555 yes
P(2) F(4) 1.57(1) 1_555 1_555 yes
P(2) F(5) 1.60(1) 1_555 1_555 yes
P(2) F(6) 1.56(1) 1_555 1_555 yes
O(1) C(14) 1.43(2) 1_555 1_555 yes
O(1) C(15) 1.47(2) 1_555 1_555 yes
O(2) C(32) 1.41(2) 1_555 1_555 yes
O(2) C(33) 1.47(2) 1_555 1_555 yes
O(3) C(56) 1.43(2) 1_555 1_555 yes
O(3) C(57) 1.45(2) 1_555 1_555 yes
O(4) C(74) 1.42(2) 1_555 1_555 yes
O(4) C(75) 1.49(2) 1_555 1_555 yes
N(1) C(9) 1.37(2) 1_555 1_555 yes
N(1) C(13) 1.36(2) 1_555 1_555 yes
N(2) C(27) 1.37(2) 1_555 1_555 yes
N(2) C(31) 1.36(2) 1_555 1_555 yes
N(3) C(51) 1.37(2) 1_555 1_555 yes
N(3) C(55) 1.34(2) 1_555 1_555 yes
N(4) C(69) 1.36(2) 1_555 1_555 yes
N(4) C(73) 1.36(2) 1_555 1_555 yes
C(1) C(2) 1.43(2) 1_555 1_555 yes
C(1) C(6) 1.35(2) 1_555 1_555 yes
C(1) C(7) 1.47(2) 1_555 1_555 yes
C(2) C(3) 1.40(2) 1_555 1_555 yes
C(2) C(25) 1.40(2) 1_555 1_555 yes
C(3) C(4) 1.37(3) 1_555 1_555 yes
C(4) C(5) 1.41(3) 1_555 1_555 yes
C(5) C(6) 1.38(2) 1_555 1_555 yes
C(7) C(8) 1.18(2) 1_555 1_555 yes
C(8) C(9) 1.48(2) 1_555 1_555 yes
C(9) C(10) 1.39(2) 1_555 1_555 yes
C(10) C(11) 1.40(2) 1_555 1_555 yes
C(11) C(12) 1.34(3) 1_555 1_555 yes
C(12) C(13) 1.41(2) 1_555 1_555 yes
C(13) C(14) 1.54(2) 1_555 1_555 yes
C(15) C(16) 1.50(2) 1_555 1_555 yes
C(15) C(20) 1.54(2) 1_555 1_555 yes
C(16) C(17) 1.51(3) 1_555 1_555 yes
C(17) C(18) 1.52(2) 1_555 1_555 yes
C(17) C(21) 1.53(3) 1_555 1_555 yes
C(18) C(19) 1.53(2) 1_555 1_555 yes
C(19) C(20) 1.53(2) 1_555 1_555 yes
C(20) C(22) 1.54(2) 1_555 1_555 yes
C(22) C(23) 1.56(3) 1_555 1_555 yes
C(22) C(24) 1.53(3) 1_555 1_555 yes
C(25) C(26) 1.20(2) 1_555 1_555 yes
C(26) C(27) 1.49(2) 1_555 1_555 yes
C(27) C(28) 1.38(3) 1_555 1_555 yes
C(28) C(29) 1.36(2) 1_555 1_555 yes
C(29) C(30) 1.36(2) 1_555 1_555 yes
C(30) C(31) 1.43(2) 1_555 1_555 yes
C(31) C(32) 1.48(2) 1_555 1_555 yes
C(33) C(34) 1.52(2) 1_555 1_555 yes
C(33) C(38) 1.53(2) 1_555 1_555 yes
C(34) C(35) 1.52(2) 1_555 1_555 yes
C(35) C(36) 1.51(3) 1_555 1_555 yes
C(35) C(39) 1.53(3) 1_555 1_555 yes
C(36) C(37) 1.56(3) 1_555 1_555 yes
C(37) C(38) 1.58(2) 1_555 1_555 yes
C(38) C(40) 1.57(2) 1_555 1_555 yes
C(40) C(41) 1.55(2) 1_555 1_555 yes
C(40) C(42) 1.55(2) 1_555 1_555 yes
C(43) C(44) 1.37(2) 1_555 1_555 yes
C(43) C(48) 1.41(2) 1_555 1_555 yes
C(43) C(49) 1.47(2) 1_555 1_555 yes
C(44) C(45) 1.43(2) 1_555 1_555 yes
C(44) C(67) 1.42(2) 1_555 1_555 yes
C(45) C(46) 1.41(2) 1_555 1_555 yes
C(46) C(47) 1.31(3) 1_555 1_555 yes
C(47) C(48) 1.41(2) 1_555 1_555 yes
C(49) C(50) 1.19(2) 1_555 1_555 yes
C(50) C(51) 1.44(2) 1_555 1_555 yes
C(51) C(52) 1.41(3) 1_555 1_555 yes
C(52) C(53) 1.42(2) 1_555 1_555 yes
C(53) C(54) 1.40(2) 1_555 1_555 yes
C(54) C(55) 1.38(2) 1_555 1_555 yes
C(55) C(56) 1.53(2) 1_555 1_555 yes
C(57) C(58) 1.54(2) 1_555 1_555 yes
C(57) C(62) 1.55(2) 1_555 1_555 yes
C(58) C(59) 1.55(2) 1_555 1_555 yes
C(59) C(60) 1.55(3) 1_555 1_555 yes
C(59) C(63) 1.46(3) 1_555 1_555 yes
C(60) C(61) 1.56(3) 1_555 1_555 yes
C(61) C(62) 1.56(2) 1_555 1_555 yes
C(62) C(64) 1.58(2) 1_555 1_555 yes
C(64) C(65) 1.52(3) 1_555 1_555 yes
C(64) C(66) 1.56(2) 1_555 1_555 yes
C(67) C(68) 1.23(2) 1_555 1_555 yes
C(68) C(69) 1.43(2) 1_555 1_555 yes
C(69) C(70) 1.39(2) 1_555 1_555 yes
C(70) C(71) 1.37(2) 1_555 1_555 yes
C(71) C(72) 1.41(3) 1_555 1_555 yes
C(72) C(73) 1.40(2) 1_555 1_555 yes
C(73) C(74) 1.50(3) 1_555 1_555 yes
C(75) C(76) 1.57(2) 1_555 1_555 yes
C(75) C(81) 1.50(2) 1_555 1_555 yes
C(76) C(77) 1.54(3) 1_555 1_555 yes
C(77) C(78) 1.55(3) 1_555 1_555 yes
C(77) C(79) 1.57(3) 1_555 1_555 yes
C(79) C(80) 1.55(2) 1_555 1_555 yes
C(80) C(81) 1.55(2) 1_555 1_555 yes
C(81) C(83) 1.57(2) 1_555 1_555 yes
C(82) C(83) 1.57(3) 1_555 1_555 yes
C(83) C(84) 1.54(2) 1_555 1_555 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu(1) O(1) C(14) C(13) 3(1) 1_555 1_555 1_555 1_555 yes
Cu(1) O(1) C(15) C(16) -118(1) 1_555 1_555 1_555 1_555 yes
Cu(1) O(1) C(15) C(20) 113(1) 1_555 1_555 1_555 1_555 yes
Cu(1) O(3) C(56) C(55) 28(1) 1_555 1_555 1_555 1_555 yes
Cu(1) O(3) C(57) C(58) -139.1(10) 1_555 1_555 1_555 1_555 yes
Cu(1) O(3) C(57) C(62) 91(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(1) C(9) C(8) 18(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(1) C(9) C(10) -161(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(1) C(13) C(12) 161(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(1) C(13) C(14) -18(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(3) C(51) C(50) 0(2) 1_555 1_555 1_555 1_555 yes
Cu(1) N(3) C(51) C(52) 179(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(3) C(55) C(54) -179(1) 1_555 1_555 1_555 1_555 yes
Cu(1) N(3) C(55) C(56) 2(2) 1_555 1_555 1_555 1_555 yes
Cu(2) N(2) C(27) C(26) 4(2) 1_555 1_555 1_555 1_555 yes
Cu(2) N(2) C(27) C(28) 179(1) 1_555 1_555 1_555 1_555 yes
Cu(2) N(2) C(31) C(30) -180.0 1_555 1_555 1_555 1_555 yes
Cu(2) N(2) C(31) C(32) 0(2) 1_555 1_555 1_555 1_555 yes
Cu(2) N(4) C(69) C(68) -19(1) 1_555 1_555 1_555 1_555 yes
Cu(2) N(4) C(69) C(70) 162(1) 1_555 1_555 1_555 1_555 yes
Cu(2) N(4) C(73) C(72) -162(1) 1_555 1_555 1_555 1_555 yes
Cu(2) N(4) C(73) C(74) 19(2) 1_555 1_555 1_555 1_555 yes
O(1) Cu(1) O(3) C(56) -145(1) 1_555 1_555 1_555 1_555 yes
O(1) Cu(1) O(3) C(57) 61(1) 1_555 1_555 1_555 1_555 yes
O(1) Cu(1) N(1) C(9) 176(1) 1_555 1_555 1_555 1_555 yes
O(1) Cu(1) N(1) C(13) 15(1) 1_555 1_555 1_555 1_555 yes
O(1) Cu(1) N(3) C(51) -86(1) 1_555 1_555 1_555 1_555 yes
O(1) Cu(1) N(3) C(55) 92(1) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(13) N(1) 7(1) 1_555 1_555 1_555 1_555 yes
O(1) C(14) C(13) C(12) -171(1) 1_555 1_555 1_555 1_555 yes
O(1) C(15) C(16) C(17) 171(1) 1_555 1_555 1_555 1_555 yes
O(1) C(15) C(20) C(19) -176(1) 1_555 1_555 1_555 1_555 yes
O(1) C(15) C(20) C(22) -49(1) 1_555 1_555 1_555 1_555 yes
O(2) C(32) C(31) N(2) 13(2) 1_555 1_555 1_555 1_555 yes
O(2) C(32) C(31) C(30) -167(1) 1_555 1_555 1_555 1_555 yes
O(2) C(33) C(34) C(35) -177(1) 1_555 1_555 1_555 1_555 yes
O(2) C(33) C(38) C(37) 175(1) 1_555 1_555 1_555 1_555 yes
O(2) C(33) C(38) C(40) -57(1) 1_555 1_555 1_555 1_555 yes
O(3) Cu(1) O(1) C(14) -149.9(10) 1_555 1_555 1_555 1_555 yes
O(3) Cu(1) O(1) C(15) 34(1) 1_555 1_555 1_555 1_555 yes
O(3) Cu(1) N(1) C(9) -105(1) 1_555 1_555 1_555 1_555 yes
O(3) Cu(1) N(1) C(13) 92(1) 1_555 1_555 1_555 1_555 yes
O(3) Cu(1) N(3) C(51) -168(1) 1_555 1_555 1_555 1_555 yes
O(3) Cu(1) N(3) C(55) 10(1) 1_555 1_555 1_555 1_555 yes
O(3) C(56) C(55) N(3) -21(2) 1_555 1_555 1_555 1_555 yes
O(3) C(56) C(55) C(54) 160(1) 1_555 1_555 1_555 1_555 yes
O(3) C(57) C(58) C(59) 170(1) 1_555 1_555 1_555 1_555 yes
O(3) C(57) C(62) C(61) -178(1) 1_555 1_555 1_555 1_555 yes
O(3) C(57) C(62) C(64) -51(1) 1_555 1_555 1_555 1_555 yes
O(4) C(74) C(73) N(4) -10(2) 1_555 1_555 1_555 1_555 yes
O(4) C(74) C(73) C(72) 171(1) 1_555 1_555 1_555 1_555 yes
O(4) C(75) C(76) C(77) -177(1) 1_555 1_555 1_555 1_555 yes
O(4) C(75) C(81) C(80) 175(1) 1_555 1_555 1_555 1_555 yes
O(4) C(75) C(81) C(83) -58(1) 1_555 1_555 1_555 1_555 yes
N(1) Cu(1) O(1) C(14) -10.1(10) 1_555 1_555 1_555 1_555 yes
N(1) Cu(1) O(1) C(15) 174(1) 1_555 1_555 1_555 1_555 yes
N(1) Cu(1) O(3) C(56) 141(1) 1_555 1_555 1_555 1_555 yes
N(1) Cu(1) O(3) C(57) -10(1) 1_555 1_555 1_555 1_555 yes
N(1) Cu(1) N(3) C(51) 29(1) 1_555 1_555 1_555 1_555 yes
N(1) Cu(1) N(3) C(55) -151(1) 1_555 1_555 1_555 1_555 yes
N(1) C(9) C(8) C(7) 140(15) 1_555 1_555 1_555 1_555 yes
N(1) C(9) C(10) C(11) 3(2) 1_555 1_555 1_555 1_555 yes
N(1) C(13) C(12) C(11) -1(2) 1_555 1_555 1_555 1_555 yes
N(2) Cu(2) N(4) C(69) -47(1) 1_555 1_555 1_555 1_555 yes
N(2) Cu(2) N(4) C(73) 113(1) 1_555 1_555 1_555 1_555 yes
N(2) C(27) C(26) C(25) 129(21) 1_555 1_555 1_555 1_555 yes
N(2) C(27) C(28) C(29) 1(3) 1_555 1_555 1_555 1_555 yes
N(2) C(31) C(30) C(29) 0(2) 1_555 1_555 1_555 1_555 yes
N(3) Cu(1) O(1) C(14) 135.9(9) 1_555 1_555 1_555 1_555 yes
N(3) Cu(1) O(1) C(15) -39(1) 1_555 1_555 1_555 1_555 yes
N(3) Cu(1) O(3) C(56) -22(1) 1_555 1_555 1_555 1_555 yes
N(3) Cu(1) O(3) C(57) -174(1) 1_555 1_555 1_555 1_555 yes
N(3) Cu(1) N(1) C(9) 47(1) 1_555 1_555 1_555 1_555 yes
N(3) Cu(1) N(1) C(13) -113(1) 1_555 1_555 1_555 1_555 yes
N(3) C(51) C(50) C(49) -7(17) 1_555 1_555 1_555 1_555 yes
N(3) C(51) C(52) C(53) 0(2) 1_555 1_555 1_555 1_555 yes
N(3) C(55) C(54) C(53) 1(2) 1_555 1_555 1_555 1_555 yes
N(4) Cu(2) N(2) C(27) -36(1) 1_555 1_555 1_555 1_555 yes
N(4) Cu(2) N(2) C(31) 142(1) 1_555 1_555 1_555 1_555 yes
N(4) C(69) C(68) C(67) 172(11) 1_555 1_555 1_555 1_555 yes
N(4) C(69) C(70) C(71) 0(2) 1_555 1_555 1_555 1_555 yes
N(4) C(73) C(72) C(71) 0(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(3) C(4) -3(2) 1_555 1_555 1_555 1_555 yes
C(1) C(2) C(25) C(26) 27(29) 1_555 1_555 1_555 1_555 yes
C(1) C(6) C(5) C(4) 4(3) 1_555 1_555 1_555 1_555 yes
C(1) C(7) C(8) C(9) 65.4 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(6) C(5) -6(2) 1_555 1_555 1_555 1_555 yes
C(2) C(1) C(7) C(8) -22.1 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(4) C(5) 0(3) 1_555 1_555 1_555 1_555 yes
C(2) C(25) C(26) C(27) -56(42) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(6) 5(2) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(1) C(7) -177(1) 1_555 1_555 1_555 1_555 yes
C(3) C(2) C(25) C(26) -156(28) 1_555 1_555 1_555 1_555 yes
C(3) C(4) C(5) C(6) -1(3) 1_555 1_555 1_555 1_555 yes
C(4) C(3) C(2) C(25) -179(1) 1_555 1_555 1_555 1_555 yes
C(5) C(6) C(1) C(7) 177(1) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(2) C(25) -177(1) 1_555 1_555 1_555 1_555 yes
C(6) C(1) C(7) C(8) 154.4 1_555 1_555 1_555 1_555 yes
C(7) C(1) C(2) C(25) -1(2) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(10) -39(16) 1_555 1_555 1_555 1_555 yes
C(8) C(9) N(1) C(13) -179(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(10) C(11) -176(1) 1_555 1_555 1_555 1_555 yes
C(9) N(1) C(13) C(12) -1(2) 1_555 1_555 1_555 1_555 yes
C(9) N(1) C(13) C(14) 179(1) 1_555 1_555 1_555 1_555 yes
C(9) C(10) C(11) C(12) -6(2) 1_555 1_555 1_555 1_555 yes
C(10) C(9) N(1) C(13) 0(2) 1_555 1_555 1_555 1_555 yes
C(10) C(11) C(12) C(13) 5(2) 1_555 1_555 1_555 1_555 yes
C(11) C(12) C(13) C(14) 178(1) 1_555 1_555 1_555 1_555 yes
C(13) C(14) O(1) C(15) -179(1) 1_555 1_555 1_555 1_555 yes
C(14) O(1) C(15) C(16) 65(1) 1_555 1_555 1_555 1_555 yes
C(14) O(1) C(15) C(20) -62(1) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(18) 58(1) 1_555 1_555 1_555 1_555 yes
C(15) C(16) C(17) C(21) -176(1) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(19) C(18) -55(1) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(22) C(23) 174(1) 1_555 1_555 1_555 1_555 yes
C(15) C(20) C(22) C(24) -59(1) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(19) 54(1) 1_555 1_555 1_555 1_555 yes
C(16) C(15) C(20) C(22) -178(1) 1_555 1_555 1_555 1_555 yes
C(16) C(17) C(18) C(19) -56(1) 1_555 1_555 1_555 1_555 yes
C(17) C(16) C(15) C(20) -58(1) 1_555 1_555 1_555 1_555 yes
C(17) C(18) C(19) C(20) 58(1) 1_555 1_555 1_555 1_555 yes
C(18) C(19) C(20) C(22) 176(1) 1_555 1_555 1_555 1_555 yes
C(19) C(18) C(17) C(21) 179(1) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(22) C(23) -61(1) 1_555 1_555 1_555 1_555 yes
C(19) C(20) C(22) C(24) 64(1) 1_555 1_555 1_555 1_555 yes
C(25) C(26) C(27) C(28) -46(22) 1_555 1_555 1_555 1_555 yes
C(26) C(27) N(2) C(31) -175(1) 1_555 1_555 1_555 1_555 yes
C(26) C(27) C(28) C(29) 176(2) 1_555 1_555 1_555 1_555 yes
C(27) N(2) C(31) C(30) 0(2) 1_555 1_555 1_555 1_555 yes
C(27) N(2) C(31) C(32) 179(1) 1_555 1_555 1_555 1_555 yes
C(27) C(28) C(29) C(30) -1(3) 1_555 1_555 1_555 1_555 yes
C(28) C(27) N(2) C(31) 0(2) 1_555 1_555 1_555 1_555 yes
C(28) C(29) C(30) C(31) 1(3) 1_555 1_555 1_555 1_555 yes
C(29) C(30) C(31) C(32) 179(1) 1_555 1_555 1_555 1_555 yes
C(31) C(32) O(2) C(33) 179(1) 1_555 1_555 1_555 1_555 yes
C(32) O(2) C(33) C(34) -88(1) 1_555 1_555 1_555 1_555 yes
C(32) O(2) C(33) C(38) 146(1) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) C(36) 54(1) 1_555 1_555 1_555 1_555 yes
C(33) C(34) C(35) C(39) 179(1) 1_555 1_555 1_555 1_555 yes
C(33) C(38) C(37) C(36) -51(1) 1_555 1_555 1_555 1_555 yes
C(33) C(38) C(40) C(41) -69(1) 1_555 1_555 1_555 1_555 yes
C(33) C(38) C(40) C(42) 164(1) 1_555 1_555 1_555 1_555 yes
C(34) C(33) C(38) C(37) 51(1) 1_555 1_555 1_555 1_555 yes
C(34) C(33) C(38) C(40) 178(1) 1_555 1_555 1_555 1_555 yes
C(34) C(35) C(36) C(37) -56(1) 1_555 1_555 1_555 1_555 yes
C(35) C(34) C(33) C(38) -55(1) 1_555 1_555 1_555 1_555 yes
C(35) C(36) C(37) C(38) 56(1) 1_555 1_555 1_555 1_555 yes
C(36) C(37) C(38) C(40) -179(1) 1_555 1_555 1_555 1_555 yes
C(37) C(36) C(35) C(39) -179(1) 1_555 1_555 1_555 1_555 yes
C(37) C(38) C(40) C(41) 55(1) 1_555 1_555 1_555 1_555 yes
C(37) C(38) C(40) C(42) -70(1) 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(45) C(46) -3(2) 1_555 1_555 1_555 1_555 yes
C(43) C(44) C(67) C(68) -7(17) 1_555 1_555 1_555 1_555 yes
C(43) C(48) C(47) C(46) 0(2) 1_555 1_555 1_555 1_555 yes
C(43) C(49) C(50) C(51) -103(25) 1_555 1_555 1_555 1_555 yes
C(44) C(43) C(48) C(47) -1(2) 1_555 1_555 1_555 1_555 yes
C(44) C(43) C(49) C(50) 7(23) 1_555 1_555 1_555 1_555 yes
C(44) C(45) C(46) C(47) 2(3) 1_555 1_555 1_555 1_555 yes
C(44) C(67) C(68) C(69) 12(26) 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(43) C(48) 2(2) 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(43) C(49) -178(1) 1_555 1_555 1_555 1_555 yes
C(45) C(44) C(67) C(68) 171(15) 1_555 1_555 1_555 1_555 yes
C(45) C(46) C(47) C(48) -1(3) 1_555 1_555 1_555 1_555 yes
C(46) C(45) C(44) C(67) 177(1) 1_555 1_555 1_555 1_555 yes
C(47) C(48) C(43) C(49) 179(1) 1_555 1_555 1_555 1_555 yes
C(48) C(43) C(44) C(67) -178(1) 1_555 1_555 1_555 1_555 yes
C(48) C(43) C(49) C(50) -173(22) 1_555 1_555 1_555 1_555 yes
C(49) C(43) C(44) C(67) 0(2) 1_555 1_555 1_555 1_555 yes
C(49) C(50) C(51) C(52) 173(15) 1_555 1_555 1_555 1_555 yes
C(50) C(51) N(3) C(55) -178(1) 1_555 1_555 1_555 1_555 yes
C(50) C(51) C(52) C(53) 179(1) 1_555 1_555 1_555 1_555 yes
C(51) N(3) C(55) C(54) -1(2) 1_555 1_555 1_555 1_555 yes
C(51) N(3) C(55) C(56) -178(1) 1_555 1_555 1_555 1_555 yes
C(51) C(52) C(53) C(54) 0(2) 1_555 1_555 1_555 1_555 yes
C(52) C(51) N(3) C(55) 0(2) 1_555 1_555 1_555 1_555 yes
C(52) C(53) C(54) C(55) 0(2) 1_555 1_555 1_555 1_555 yes
C(53) C(54) C(55) C(56) 178(1) 1_555 1_555 1_555 1_555 yes
C(55) C(56) O(3) C(57) -176(1) 1_555 1_555 1_555 1_555 yes
C(56) O(3) C(57) C(58) 69(1) 1_555 1_555 1_555 1_555 yes
C(56) O(3) C(57) C(62) -59(1) 1_555 1_555 1_555 1_555 yes
C(57) C(58) C(59) C(60) 59(1) 1_555 1_555 1_555 1_555 yes
C(57) C(58) C(59) C(63) -176(1) 1_555 1_555 1_555 1_555 yes
C(57) C(62) C(61) C(60) -52(1) 1_555 1_555 1_555 1_555 yes
C(57) C(62) C(64) C(65) 168(1) 1_555 1_555 1_555 1_555 yes
C(57) C(62) C(64) C(66) -68(1) 1_555 1_555 1_555 1_555 yes
C(58) C(57) C(62) C(61) 54(1) 1_555 1_555 1_555 1_555 yes
C(58) C(57) C(62) C(64) -179(1) 1_555 1_555 1_555 1_555 yes
C(58) C(59) C(60) C(61) -56(1) 1_555 1_555 1_555 1_555 yes
C(59) C(58) C(57) C(62) -60(1) 1_555 1_555 1_555 1_555 yes
C(59) C(60) C(61) C(62) 56(1) 1_555 1_555 1_555 1_555 yes
C(60) C(61) C(62) C(64) -178(1) 1_555 1_555 1_555 1_555 yes
C(61) C(60) C(59) C(63) 177(1) 1_555 1_555 1_555 1_555 yes
C(61) C(62) C(64) C(65) -69(1) 1_555 1_555 1_555 1_555 yes
C(61) C(62) C(64) C(66) 53(1) 1_555 1_555 1_555 1_555 yes
C(67) C(68) C(69) C(70) -9(13) 1_555 1_555 1_555 1_555 yes
C(68) C(69) N(4) C(73) 178(1) 1_555 1_555 1_555 1_555 yes
C(68) C(69) C(70) C(71) -177(1) 1_555 1_555 1_555 1_555 yes
C(69) N(4) C(73) C(72) 0(2) 1_555 1_555 1_555 1_555 yes
C(69) N(4) C(73) C(74) -179(1) 1_555 1_555 1_555 1_555 yes
C(69) C(70) C(71) C(72) 0(2) 1_555 1_555 1_555 1_555 yes
C(70) C(69) N(4) C(73) 0(2) 1_555 1_555 1_555 1_555 yes
C(70) C(71) C(72) C(73) 0(2) 1_555 1_555 1_555 1_555 yes
C(71) C(72) C(73) C(74) 178(1) 1_555 1_555 1_555 1_555 yes
C(73) C(74) O(4) C(75) 178(1) 1_555 1_555 1_555 1_555 yes
C(74) O(4) C(75) C(76) -88(1) 1_555 1_555 1_555 1_555 yes
C(74) O(4) C(75) C(81) 148(1) 1_555 1_555 1_555 1_555 yes
C(75) C(76) C(77) C(78) -179(1) 1_555 1_555 1_555 1_555 yes
C(75) C(76) C(77) C(79) 57(1) 1_555 1_555 1_555 1_555 yes
C(75) C(81) C(80) C(79) -55(1) 1_555 1_555 1_555 1_555 yes
C(75) C(81) C(83) C(82) 165(1) 1_555 1_555 1_555 1_555 yes
C(75) C(81) C(83) C(84) -68(1) 1_555 1_555 1_555 1_555 yes
C(76) C(75) C(81) C(80) 55(1) 1_555 1_555 1_555 1_555 yes
C(76) C(75) C(81) C(83) -178(1) 1_555 1_555 1_555 1_555 yes
C(76) C(77) C(79) C(80) -59(1) 1_555 1_555 1_555 1_555 yes
C(77) C(76) C(75) C(81) -57(1) 1_555 1_555 1_555 1_555 yes
C(77) C(79) C(80) C(81) 58(1) 1_555 1_555 1_555 1_555 yes
C(78) C(77) C(79) C(80) 178(1) 1_555 1_555 1_555 1_555 yes
C(79) C(80) C(81) C(83) 178(1) 1_555 1_555 1_555 1_555 yes
C(80) C(81) C(83) C(82) -70(1) 1_555 1_555 1_555 1_555 yes
C(80) C(81) C(83) C(84) 55(1) 1_555 1_555 1_555 1_555 yes
