#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/47/4334719.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_4334719
loop_
_publ_author_name
'Tatsunari Inoue'
'Katsunori Yamanishi'
'Mitsuru Kondo'
_publ_section_title
;
 Solvent-Soluble Coordination Polymer That Reconstructs Cyclic Frameworks
 That Trap a Kinetically Labile [Cu(CO3)2]2- Unit
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4765
_journal_page_last               4767
_journal_paper_doi               10.1021/ic400315g
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C86.50 H136 Cu5 N16 O23.50'
_chemical_formula_sum            'C86.5 H136 Cu5 N16 O23.5'
_chemical_formula_weight         2093.85
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                107.276(4)
_cell_angle_beta                 106.641(3)
_cell_angle_gamma                100.652(3)
_cell_formula_units_Z            1
_cell_length_a                   12.148(2)
_cell_length_b                   14.288(3)
_cell_length_c                   16.746(3)
_cell_measurement_reflns_used    7190
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.12
_cell_volume                     2540.9(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       w/
_diffrn_radiation_type           'Mo Ka/'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15853
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.557
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       block
_exptl_crystal_F_000             1100.00
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.220
_refine_diff_density_min         -0.600
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     676
_refine_ls_number_reflns         8587
_refine_ls_number_restraints     153
_refine_ls_R_factor_gt           0.0649
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[?²(Fo²)+(0.0387P)²+8.1394P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1558
_reflns_number_gt                6876
_reflns_number_total             8588
_reflns_threshold_expression     F²>2.0s/(F²)
_cod_data_source_file            ic400315g_si_003.cif
_cod_data_source_block           2a
_cod_original_cell_volume        2540.8(8)
_cod_original_formula_sum        'C86.50 H136 Cu5 N16 O23.50'
_cod_database_code               4334719
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.66698(5) 0.25140(4) 0.68426(4) 0.02797(16) Uani 1.0 2 d .
Cu2 Cu 0.49484(5) -0.25823(4) 0.48683(4) 0.02769(16) Uani 1.0 2 d .
Cu3 Cu 0.5053(13) 0.0027(12) 0.4935(8) 0.0228(11) Uani 0.5000 2 d .
O1 O 0.6012(4) 0.0741(3) 0.6257(3) 0.0377(9) Uani 1.0 2 d .
O2 O 0.5717(4) -0.0861(3) 0.5536(3) 0.0387(9) Uani 1.0 2 d .
O3 O 0.6919(4) -0.0154(3) 0.6996(3) 0.0391(9) Uani 1.0 2 d .
O4 O 0.6691(3) 0.2581(3) 0.5708(2) 0.0305(8) Uani 1.0 2 d .
O5 O 0.4907(3) -0.2658(3) 0.3685(2) 0.0309(8) Uani 1.0 2 d .
O6A O 0.8870(6) 0.3653(6) 1.0849(4) 0.0352(16) Uani 0.5000 2 d .
O7A O 1.0320(6) 0.3758(6) 1.2074(5) 0.0395(17) Uani 0.5000 2 d .
O8A O 0.8494(5) 0.3755(5) 1.2075(4) 0.0295(14) Uani 0.5000 2 d .
O9A O 1.2555(8) 0.4093(8) 1.1983(6) 0.111(3) Uani 0.7500 2 d .
O10A O 0.9392(7) 0.4608(6) 1.3888(6) 0.083(2) Uani 0.7500 2 d .
O11A O 0.6779(6) 0.4690(5) 1.1459(4) 0.0870(17) Uani 1.0 2 d .
O12A O 1.3815(9) 0.3903(8) 1.0146(7) 0.116(3) Uani 0.7500 2 d .
O13B O 0.9648(8) 0.3652(7) 1.0325(6) 0.059(3) Uani 0.5000 2 d .
O14B O 0.892(2) 0.4749(18) 1.3129(15) 0.081(6) Uani 0.2500 2 d .
O15B O 1.4072(18) 0.5120(17) 1.2943(12) 0.063(5) Uani 0.2500 2 d .
O16B O 1.258(2) 0.3703(17) 1.1158(17) 0.087(7) Uani 0.2500 2 d .
O17C O 1.033(5) 0.529(4) 1.396(4) 0.103(11) Uani 0.2500 2 d .
O18C O 1.333(3) 0.472(3) 1.3437(19) 0.102(7) Uani 0.2500 2 d .
O19C O 1.256(4) 0.373(6) 1.036(5) 0.078(8) Uani 0.2500 2 d .
N1 N 0.6528(4) 0.2693(4) 0.8016(3) 0.0352(10) Uani 1.0 2 d .
N2 N 0.6296(4) 0.2435(3) 0.9194(3) 0.0334(10) Uani 1.0 2 d .
N3 N 0.4571(4) -0.2860(3) 0.5871(3) 0.0314(9) Uani 1.0 2 d .
N4 N 0.4502(4) -0.2830(3) 0.7172(3) 0.0349(10) Uani 1.0 2 d .
N5 N 0.8424(4) 0.2766(3) 0.7378(3) 0.0318(9) Uani 1.0 2 d .
N6 N 1.0137(4) 0.2555(4) 0.8042(3) 0.0397(11) Uani 1.0 2 d .
N7 N 0.6507(4) -0.2882(3) 0.5181(3) 0.0323(9) Uani 1.0 2 d .
N8 N 0.8407(4) -0.2734(4) 0.5861(3) 0.0398(11) Uani 1.0 2 d .
C1 C 0.6373(5) 0.2006(4) 0.8390(3) 0.0330(11) Uani 1.0 2 d .
C2 C 0.6415(6) 0.3448(5) 0.9350(4) 0.0485(15) Uani 1.0 2 d .
C3 C 0.6567(6) 0.3599(4) 0.8621(4) 0.0469(15) Uani 1.0 2 d .
C4 C 0.6056(6) 0.1920(4) 0.9801(4) 0.0393(13) Uani 1.0 2 d .
C5 C 0.5739(5) 0.0774(4) 0.9381(3) 0.0321(11) Uani 1.0 2 d .
C6 C 0.4599(5) 0.0227(4) 0.8713(4) 0.0354(12) Uani 1.0 2 d .
C7 C 0.4284(5) -0.0841(5) 0.8322(3) 0.0358(12) Uani 1.0 2 d .
C8 C 0.5120(5) -0.1349(4) 0.8589(3) 0.0340(11) Uani 1.0 2 d .
C9 C 0.6265(5) -0.0801(4) 0.9251(4) 0.0348(12) Uani 1.0 2 d .
C10 C 0.6572(5) 0.0267(4) 0.9653(3) 0.0334(11) Uani 1.0 2 d .
C11 C 0.3711(5) 0.0772(5) 0.8394(4) 0.0457(14) Uani 1.0 2 d .
C12 C 0.3053(5) -0.1441(5) 0.7610(4) 0.0475(14) Uani 1.0 2 d .
C13 C 0.7156(6) -0.1356(5) 0.9545(5) 0.0530(16) Uani 1.0 2 d .
C14 C 0.7803(5) 0.0878(5) 1.0378(4) 0.0471(14) Uani 1.0 2 d .
C15 C 0.4769(6) -0.2500(5) 0.8147(4) 0.0438(14) Uani 1.0 2 d .
C16 C 0.5089(5) -0.2380(4) 0.6750(4) 0.0355(12) Uani 1.0 2 d .
C17 C 0.3563(6) -0.3653(4) 0.6527(4) 0.0427(13) Uani 1.0 2 d .
C18 C 0.3621(5) -0.3659(4) 0.5723(4) 0.0401(13) Uani 1.0 2 d .
C19 C 0.8966(5) 0.2084(4) 0.7559(4) 0.0392(13) Uani 1.0 2 d .
C20 C 1.0358(6) 0.3587(5) 0.8176(5) 0.0479(15) Uani 1.0 2 d .
C21 C 0.9296(5) 0.3701(5) 0.7760(4) 0.0433(13) Uani 1.0 2 d .
C22 C 1.1035(6) 0.2059(5) 0.8394(5) 0.0564(18) Uani 1.0 2 d .
C23 C 1.0614(5) 0.0926(4) 0.7879(4) 0.0401(13) Uani 1.0 2 d .
C24 C 1.0009(5) 0.0276(5) 0.8192(4) 0.0383(12) Uani 1.0 2 d .
C25 C 0.9686(5) -0.0783(4) 0.7749(4) 0.0369(12) Uani 1.0 2 d .
C26 C 0.9966(5) -0.1183(5) 0.6996(4) 0.0394(13) Uani 1.0 2 d .
C27 C 1.0492(5) -0.0534(5) 0.6637(4) 0.0428(13) Uani 1.0 2 d .
C28 C 1.0817(5) 0.0529(5) 0.7081(4) 0.0439(14) Uani 1.0 2 d .
C29 C 0.9594(6) 0.0680(6) 0.8964(4) 0.0543(16) Uani 1.0 2 d .
C30 C 0.8999(6) -0.1466(6) 0.8092(5) 0.0563(17) Uani 1.0 2 d .
C31 C 1.0683(7) -0.0974(7) 0.5765(5) 0.071(2) Uani 1.0 2 d .
C32 C 1.1379(6) 0.1254(7) 0.6703(6) 0.070(2) Uani 1.0 2 d .
C33 C 0.9638(5) -0.2322(5) 0.6534(5) 0.0506(15) Uani 1.0 2 d .
C34 C 0.7527(5) -0.2279(4) 0.5845(4) 0.0367(12) Uani 1.0 2 d .
C35 C 0.7926(6) -0.3666(5) 0.5164(4) 0.0493(15) Uani 1.0 2 d .
C36 C 0.6771(5) -0.3751(4) 0.4750(4) 0.0441(14) Uani 1.0 2 d .
C37 C 0.6278(5) -0.0102(4) 0.6326(4) 0.0315(11) Uani 1.0 2 d .
C38 C 0.7349(5) 0.2068(5) 0.5249(4) 0.0410(13) Uani 1.0 2 d .
C39 C 0.5924(5) -0.2190(5) 0.3541(4) 0.0418(13) Uani 1.0 2 d .
C40A C 0.9243(6) 0.3710(7) 1.1672(4) 0.031(2) Uani 0.5000 2 d .
C41A C 1.3318(13) 0.4580(12) 1.2901(7) 0.096(4) Uani 0.7500 2 d .
C42A C 1.0241(18) 0.5568(10) 1.4137(17) 0.081(5) Uani 0.7500 2 d .
C43A C 0.6744(9) 0.5496(7) 1.2181(6) 0.087(3) Uani 1.0 2 d .
C44A C 1.2658(18) 0.379(4) 1.021(3) 0.108(9) Uani 0.7500 2 d .
C45B C 1.0247(19) 0.3138(16) 1.0820(14) 0.112(7) Uani 0.5000 2 d .
H1 H 0.6323 0.1304 0.8125 0.0395 Uiso 1.0 2 calc R
H2 H 0.6396 0.3946 0.9864 0.0582 Uiso 1.0 2 calc R
H3 H 0.6682 0.4236 0.8543 0.0562 Uiso 1.0 2 calc R
H4A H 0.5385 0.2105 0.9970 0.0472 Uiso 1.0 2 calc R
H4B H 0.6777 0.2174 1.0357 0.0472 Uiso 1.0 2 calc R
H11A H 0.2924 0.0443 0.8388 0.0548 Uiso 1.0 2 calc R
H11B H 0.3642 0.0733 0.7786 0.0548 Uiso 1.0 2 calc R
H11C H 0.3993 0.1492 0.8800 0.0548 Uiso 1.0 2 calc R
H12A H 0.2502 -0.1022 0.7652 0.0570 Uiso 1.0 2 calc R
H12B H 0.2747 -0.2070 0.7703 0.0570 Uiso 1.0 2 calc R
H12C H 0.3111 -0.1620 0.7015 0.0570 Uiso 1.0 2 calc R
H13A H 0.7503 -0.1575 0.9085 0.0636 Uiso 1.0 2 calc R
H13B H 0.6744 -0.1959 0.9627 0.0636 Uiso 1.0 2 calc R
H13C H 0.7797 -0.0895 1.0113 0.0636 Uiso 1.0 2 calc R
H14A H 0.8393 0.0517 1.0278 0.0565 Uiso 1.0 2 calc R
H14B H 0.7764 0.0951 1.0969 0.0565 Uiso 1.0 2 calc R
H14C H 0.8046 0.1559 1.0353 0.0565 Uiso 1.0 2 calc R
H15A H 0.5433 -0.2750 0.8421 0.0526 Uiso 1.0 2 calc R
H15B H 0.4052 -0.2809 0.8254 0.0526 Uiso 1.0 2 calc R
H16 H 0.5782 -0.1798 0.7044 0.0426 Uiso 1.0 2 calc R
H17 H 0.2993 -0.4119 0.6622 0.0513 Uiso 1.0 2 calc R
H18 H 0.3086 -0.4142 0.5150 0.0481 Uiso 1.0 2 calc R
H19 H 0.8582 0.1372 0.7373 0.0471 Uiso 1.0 2 calc R
H20 H 1.1108 0.4107 0.8496 0.0574 Uiso 1.0 2 calc R
H21 H 0.9167 0.4329 0.7734 0.0520 Uiso 1.0 2 calc R
H22A H 1.1174 0.2194 0.9035 0.0677 Uiso 1.0 2 calc R
H22B H 1.1808 0.2358 0.8349 0.0677 Uiso 1.0 2 calc R
H29A H 0.9810 0.1430 0.9175 0.0651 Uiso 1.0 2 calc R
H29B H 0.9983 0.0475 0.9456 0.0651 Uiso 1.0 2 calc R
H29C H 0.8719 0.0396 0.8761 0.0651 Uiso 1.0 2 calc R
H30A H 0.8253 -0.1296 0.8088 0.0676 Uiso 1.0 2 calc R
H30B H 0.9492 -0.1359 0.8707 0.0676 Uiso 1.0 2 calc R
H30C H 0.8808 -0.2185 0.7705 0.0676 Uiso 1.0 2 calc R
H31A H 1.1545 -0.0778 0.5873 0.0850 Uiso 1.0 2 calc R
H31B H 1.0265 -0.0706 0.5330 0.0850 Uiso 1.0 2 calc R
H31C H 1.0365 -0.1724 0.5526 0.0850 Uiso 1.0 2 calc R
H32A H 1.0813 0.1148 0.6111 0.0837 Uiso 1.0 2 calc R
H32B H 1.2120 0.1116 0.6646 0.0837 Uiso 1.0 2 calc R
H32C H 1.1567 0.1965 0.7109 0.0837 Uiso 1.0 2 calc R
H33A H 1.0211 -0.2491 0.6236 0.0607 Uiso 1.0 2 calc R
H33B H 0.9699 -0.2648 0.6984 0.0607 Uiso 1.0 2 calc R
H34 H 0.7624 -0.1618 0.6252 0.0441 Uiso 1.0 2 calc R
H35 H 0.8333 -0.4157 0.5004 0.0592 Uiso 1.0 2 calc R
H36 H 0.6218 -0.4322 0.4238 0.0529 Uiso 1.0 2 calc R
H38A H 0.6851 0.1364 0.4863 0.0492 Uiso 1.0 2 calc R
H38B H 0.8076 0.2055 0.5685 0.0492 Uiso 1.0 2 calc R
H38C H 0.7573 0.2430 0.4879 0.0492 Uiso 1.0 2 calc R
H39A H 0.6186 -0.1450 0.3885 0.0501 Uiso 1.0 2 calc R
H39B H 0.5716 -0.2315 0.2900 0.0501 Uiso 1.0 2 calc R
H39C H 0.6576 -0.2480 0.3738 0.0501 Uiso 1.0 2 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Cu1 O5 77.96(16) yes . 2_656
O4 Cu1 N1 168.28(19) yes . .
O4 Cu1 N5 94.83(18) yes . .
O5 Cu1 N1 94.11(18) yes 2_656 .
O5 Cu1 N5 163.56(18) yes 2_656 .
N1 Cu1 N5 90.53(19) yes . .
O2 Cu2 O4 95.60(15) yes . 2_656
O2 Cu2 O5 96.01(15) yes . .
O2 Cu2 N3 98.28(16) yes . .
O2 Cu2 N7 96.09(15) yes . .
O4 Cu2 O5 77.79(16) yes 2_656 .
O4 Cu2 N3 92.06(18) yes 2_656 .
O4 Cu2 N7 165.85(15) yes 2_656 .
O5 Cu2 N3 163.21(13) yes . .
O5 Cu2 N7 93.05(18) yes . .
N3 Cu2 N7 94.1(2) yes . .
O1 Cu3 O1 171.8(10) yes . 2_656
O1 Cu3 O2 65.2(5) yes . .
O1 Cu3 O2 111.8(8) yes . 2_656
O1 Cu3 C37 146.5(9) yes . 2_656
O1 Cu3 O2 111.7(8) yes 2_656 .
O1 Cu3 O2 70.1(5) yes 2_656 2_656
O1 Cu3 C37 35.3(3) yes 2_656 2_656
O2 Cu3 O2 171.8(10) yes . 2_656
O2 Cu3 C37 146.7(7) yes . 2_656
O2 Cu3 C37 34.9(3) yes 2_656 2_656
Cu3 O1 Cu3 8.2(7) yes . 2_656
Cu3 O1 C37 92.5(6) yes . .
Cu3 O1 C37 89.9(6) yes 2_656 .
Cu2 O2 Cu3 119.9(4) yes . .
Cu2 O2 Cu3 119.8(4) yes . 2_656
Cu2 O2 C37 143.1(4) yes . .
Cu3 O2 Cu3 8.2(7) yes . 2_656
Cu3 O2 C37 93.9(5) yes . .
Cu3 O2 C37 91.4(5) yes 2_656 .
Cu1 O4 Cu2 101.77(19) yes . 2_656
Cu1 O4 C38 122.0(4) yes . .
Cu2 O4 C38 124.1(3) yes 2_656 .
Cu1 O5 Cu2 101.94(18) yes 2_656 .
Cu1 O5 C39 122.1(4) yes 2_656 .
Cu2 O5 C39 122.2(3) yes . .
Cu1 N1 C1 129.3(4) yes . .
Cu1 N1 C3 125.0(5) yes . .
C1 N1 C3 105.7(5) yes . .
C1 N2 C2 107.7(6) yes . .
C1 N2 C4 127.7(5) yes . .
C2 N2 C4 124.5(5) yes . .
Cu2 N3 C16 131.4(4) yes . .
Cu2 N3 C18 122.0(4) yes . .
C16 N3 C18 106.5(5) yes . .
C15 N4 C16 127.3(4) yes . .
C15 N4 C17 124.9(6) yes . .
C16 N4 C17 107.8(5) yes . .
Cu1 N5 C19 125.8(4) yes . .
Cu1 N5 C21 126.7(4) yes . .
C19 N5 C21 106.8(5) yes . .
C19 N6 C20 108.3(5) yes . .
C19 N6 C22 125.7(5) yes . .
C20 N6 C22 125.9(4) yes . .
Cu2 N7 C34 126.9(4) yes . .
Cu2 N7 C36 127.5(3) yes . .
C34 N7 C36 105.5(5) yes . .
C33 N8 C34 126.1(5) yes . .
C33 N8 C35 126.6(6) yes . .
C34 N8 C35 107.2(4) yes . .
N1 C1 N2 110.8(5) yes . .
N2 C2 C3 106.0(6) yes . .
N1 C3 C2 109.7(6) yes . .
N2 C4 C5 112.6(5) yes . .
C4 C5 C6 118.8(6) yes . .
C4 C5 C10 120.2(4) yes . .
C6 C5 C10 121.1(5) yes . .
C5 C6 C7 119.5(6) yes . .
C5 C6 C11 121.3(5) yes . .
C7 C6 C11 119.1(4) yes . .
C6 C7 C8 119.5(4) yes . .
C6 C7 C12 120.1(6) yes . .
C8 C7 C12 120.4(5) yes . .
C7 C8 C9 120.9(5) yes . .
C7 C8 C15 118.6(4) yes . .
C9 C8 C15 120.5(6) yes . .
C8 C9 C10 119.6(6) yes . .
C8 C9 C13 120.6(5) yes . .
C10 C9 C13 119.8(4) yes . .
C5 C10 C9 119.4(4) yes . .
C5 C10 C14 120.1(5) yes . .
C9 C10 C14 120.5(6) yes . .
N4 C15 C8 111.5(5) yes . .
N3 C16 N4 110.7(4) yes . .
N4 C17 C18 105.6(6) yes . .
N3 C18 C17 109.4(4) yes . .
N5 C19 N6 109.6(5) yes . .
N6 C20 C21 105.9(5) yes . .
N5 C21 C20 109.4(6) yes . .
N6 C22 C23 111.0(5) yes . .
C22 C23 C24 119.7(6) yes . .
C22 C23 C28 119.8(7) yes . .
C24 C23 C28 120.5(5) yes . .
C23 C24 C25 119.9(6) yes . .
C23 C24 C29 122.0(6) yes . .
C25 C24 C29 117.9(6) yes . .
C24 C25 C26 119.7(6) yes . .
C24 C25 C30 118.4(6) yes . .
C26 C25 C30 121.8(5) yes . .
C25 C26 C27 120.6(6) yes . .
C25 C26 C33 119.4(6) yes . .
C27 C26 C33 119.9(6) yes . .
C26 C27 C28 119.6(6) yes . .
C26 C27 C31 120.5(6) yes . .
C28 C27 C31 119.9(7) yes . .
C23 C28 C27 119.3(7) yes . .
C23 C28 C32 119.9(6) yes . .
C27 C28 C32 120.8(7) yes . .
N8 C33 C26 111.0(6) yes . .
N7 C34 N8 110.7(5) yes . .
N8 C35 C36 106.9(6) yes . .
N7 C36 C35 109.6(4) yes . .
Cu3 C37 O1 54.8(5) yes 2_656 .
Cu3 C37 O2 53.7(5) yes 2_656 .
Cu3 C37 O3 176.5(7) yes 2_656 .
O1 C37 O2 108.3(5) yes . .
O1 C37 O3 125.2(4) yes . .
O2 C37 O3 126.4(5) yes . .
O6A C40A O7A 121.4(8) yes . .
O6A C40A O8A 117.4(7) yes . .
O7A C40A O8A 121.1(7) yes . .
N1 C1 H1 124.609 no . .
N2 C1 H1 124.603 no . .
N2 C2 H2 126.987 no . .
C3 C2 H2 126.977 no . .
N1 C3 H3 125.131 no . .
C2 C3 H3 125.128 no . .
N2 C4 H4A 109.081 no . .
N2 C4 H4B 109.076 no . .
C5 C4 H4A 109.072 no . .
C5 C4 H4B 109.076 no . .
H4A C4 H4B 107.827 no . .
C6 C11 H11A 109.460 no . .
C6 C11 H11B 109.469 no . .
C6 C11 H11C 109.463 no . .
H11A C11 H11B 109.481 no . .
H11A C11 H11C 109.474 no . .
H11B C11 H11C 109.480 no . .
C7 C12 H12A 109.477 no . .
C7 C12 H12B 109.472 no . .
C7 C12 H12C 109.474 no . .
H12A C12 H12B 109.470 no . .
H12A C12 H12C 109.464 no . .
H12B C12 H12C 109.471 no . .
C9 C13 H13A 109.469 no . .
C9 C13 H13B 109.477 no . .
C9 C13 H13C 109.472 no . .
H13A C13 H13B 109.469 no . .
H13A C13 H13C 109.461 no . .
H13B C13 H13C 109.480 no . .
C10 C14 H14A 109.474 no . .
C10 C14 H14B 109.466 no . .
C10 C14 H14C 109.468 no . .
H14A C14 H14B 109.476 no . .
H14A C14 H14C 109.472 no . .
H14B C14 H14C 109.472 no . .
N4 C15 H15A 109.337 no . .
N4 C15 H15B 109.334 no . .
C8 C15 H15A 109.327 no . .
C8 C15 H15B 109.326 no . .
H15A C15 H15B 107.977 no . .
N3 C16 H16 124.673 no . .
N4 C16 H16 124.677 no . .
N4 C17 H17 127.182 no . .
C18 C17 H17 127.182 no . .
N3 C18 H18 125.299 no . .
C17 C18 H18 125.305 no . .
N5 C19 H19 125.196 no . .
N6 C19 H19 125.204 no . .
N6 C20 H20 127.039 no . .
C21 C20 H20 127.044 no . .
N5 C21 H21 125.306 no . .
C20 C21 H21 125.303 no . .
N6 C22 H22A 109.445 no . .
N6 C22 H22B 109.430 no . .
C23 C22 H22A 109.431 no . .
C23 C22 H22B 109.434 no . .
H22A C22 H22B 108.032 no . .
C24 C29 H29A 109.471 no . .
C24 C29 H29B 109.468 no . .
C24 C29 H29C 109.473 no . .
H29A C29 H29B 109.475 no . .
H29A C29 H29C 109.473 no . .
H29B C29 H29C 109.467 no . .
C25 C30 H30A 109.472 no . .
C25 C30 H30B 109.468 no . .
C25 C30 H30C 109.473 no . .
H30A C30 H30B 109.471 no . .
H30A C30 H30C 109.474 no . .
H30B C30 H30C 109.469 no . .
C27 C31 H31A 109.470 no . .
C27 C31 H31B 109.460 no . .
C27 C31 H31C 109.467 no . .
H31A C31 H31B 109.472 no . .
H31A C31 H31C 109.488 no . .
H31B C31 H31C 109.470 no . .
C28 C32 H32A 109.470 no . .
C28 C32 H32B 109.468 no . .
C28 C32 H32C 109.466 no . .
H32A C32 H32B 109.475 no . .
H32A C32 H32C 109.475 no . .
H32B C32 H32C 109.473 no . .
N8 C33 H33A 109.431 no . .
N8 C33 H33B 109.426 no . .
C26 C33 H33A 109.435 no . .
C26 C33 H33B 109.438 no . .
H33A C33 H33B 108.024 no . .
N7 C34 H34 124.633 no . .
N8 C34 H34 124.628 no . .
N8 C35 H35 126.557 no . .
C36 C35 H35 126.553 no . .
N7 C36 H36 125.208 no . .
C35 C36 H36 125.206 no . .
O4 C38 H38A 109.460 no . .
O4 C38 H38B 109.466 no . .
O4 C38 H38C 109.466 no . .
H38A C38 H38B 109.477 no . .
H38A C38 H38C 109.484 no . .
H38B C38 H38C 109.474 no . .
O5 C39 H39A 109.468 no . .
O5 C39 H39B 109.467 no . .
O5 C39 H39C 109.464 no . .
H39A C39 H39B 109.481 no . .
H39A C39 H39C 109.478 no . .
H39B C39 H39C 109.470 no . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_2
Cu1 O4 1.937(4) yes .
Cu1 O5 1.944(4) yes 2_656
Cu1 N1 1.967(5) yes .
Cu1 N5 1.976(4) yes .
Cu2 O2 2.256(4) yes .
Cu2 O4 1.950(4) yes 2_656
Cu2 O5 1.938(4) yes .
Cu2 N3 1.989(5) yes .
Cu2 N7 1.976(5) yes .
Cu3 O1 2.009(11) yes .
Cu3 O1 1.887(11) yes 2_656
Cu3 O2 1.986(18) yes .
Cu3 O2 1.861(18) yes 2_656
Cu3 C37 2.309(15) yes 2_656
O1 C37 1.333(7) yes .
O2 C37 1.322(5) yes .
O3 C37 1.200(7) yes .
O4 C38 1.415(8) yes .
O5 C39 1.411(8) yes .
O6A C40A 1.294(10) yes .
O7A C40A 1.268(9) yes .
O8A C40A 1.279(11) yes .
O9A C41A 1.421(12) yes .
O10A C42A 1.417(18) yes .
O11A C43A 1.417(11) yes .
O12A C44A 1.42(3) yes .
O13B C45B 1.40(3) yes .
O14B O17C 1.72(5) yes .
O15B O18C 1.53(5) yes .
O16B O19C 1.34(9) yes .
N1 C1 1.325(8) yes .
N1 C3 1.369(7) yes .
N2 C1 1.342(7) yes .
N2 C2 1.364(8) yes .
N2 C4 1.481(9) yes .
N3 C16 1.320(6) yes .
N3 C18 1.370(7) yes .
N4 C15 1.475(7) yes .
N4 C16 1.346(9) yes .
N4 C17 1.376(6) yes .
N5 C19 1.332(8) yes .
N5 C21 1.378(7) yes .
N6 C19 1.339(6) yes .
N6 C20 1.385(8) yes .
N6 C22 1.486(9) yes .
N7 C34 1.327(6) yes .
N7 C36 1.384(8) yes .
N8 C33 1.472(7) yes .
N8 C34 1.347(8) yes .
N8 C35 1.370(7) yes .
C2 C3 1.356(10) yes .
C4 C5 1.502(8) yes .
C5 C6 1.405(6) yes .
C5 C10 1.398(9) yes .
C6 C7 1.397(8) yes .
C6 C11 1.511(10) yes .
C7 C8 1.401(9) yes .
C7 C12 1.514(7) yes .
C8 C9 1.406(6) yes .
C8 C15 1.507(8) yes .
C9 C10 1.399(8) yes .
C9 C13 1.513(10) yes .
C10 C14 1.523(6) yes .
C17 C18 1.366(10) yes .
C20 C21 1.345(9) yes .
C22 C23 1.495(8) yes .
C23 C24 1.391(10) yes .
C23 C28 1.399(10) yes .
C24 C25 1.393(8) yes .
C24 C29 1.517(10) yes .
C25 C26 1.386(9) yes .
C25 C30 1.511(11) yes .
C26 C27 1.400(10) yes .
C26 C33 1.498(8) yes .
C27 C28 1.398(9) yes .
C27 C31 1.513(11) yes .
C28 C32 1.522(13) yes .
C35 C36 1.339(9) yes .
C1 H1 0.950 no .
C2 H2 0.950 no .
C3 H3 0.950 no .
C4 H4A 0.990 no .
C4 H4B 0.990 no .
C11 H11A 0.980 no .
C11 H11B 0.980 no .
C11 H11C 0.980 no .
C12 H12A 0.980 no .
C12 H12B 0.980 no .
C12 H12C 0.980 no .
C13 H13A 0.980 no .
C13 H13B 0.980 no .
C13 H13C 0.980 no .
C14 H14A 0.980 no .
C14 H14B 0.980 no .
C14 H14C 0.980 no .
C15 H15A 0.990 no .
C15 H15B 0.990 no .
C16 H16 0.950 no .
C17 H17 0.950 no .
C18 H18 0.950 no .
C19 H19 0.950 no .
C20 H20 0.950 no .
C21 H21 0.950 no .
C22 H22A 0.990 no .
C22 H22B 0.990 no .
C29 H29A 0.980 no .
C29 H29B 0.980 no .
C29 H29C 0.980 no .
C30 H30A 0.980 no .
C30 H30B 0.980 no .
C30 H30C 0.980 no .
C31 H31A 0.980 no .
C31 H31B 0.980 no .
C31 H31C 0.980 no .
C32 H32A 0.980 no .
C32 H32B 0.980 no .
C32 H32C 0.980 no .
C33 H33A 0.990 no .
C33 H33B 0.990 no .
C34 H34 0.950 no .
C35 H35 0.950 no .
C36 H36 0.950 no .
C38 H38A 0.980 no .
C38 H38B 0.980 no .
C38 H38C 0.980 no .
C39 H39A 0.980 no .
C39 H39B 0.980 no .
C39 H39C 0.980 no .
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu1 O1 2.311(4) no .
Cu1 C37 3.484(5) no .
Cu3 O4 3.462(15) no .
Cu3 O4 3.595(16) no 2_656
Cu3 C38 3.435(17) no .
O1 O4 3.082(6) no .
O1 O5 3.129(6) no 2_656
O1 N1 3.204(5) no .
O1 N5 3.311(5) no .
O1 C1 3.346(6) no .
O1 C19 3.435(6) no .
O1 C38 3.378(9) no .
O1 C39 3.431(8) no 2_656
O2 C16 3.510(8) no .
O2 C34 3.291(8) no .
O2 C38 3.471(7) no 2_656
O2 C39 3.423(8) no .
O3 C1 3.575(7) no .
O3 C16 3.363(7) no .
O3 C19 3.350(7) no .
O3 C24 3.548(7) no .
O3 C29 3.598(7) no .
O3 C34 3.413(7) no .
O4 C18 3.185(8) no 2_656
O5 C3 3.463(6) no 2_656
O5 C36 3.376(8) no .
N1 C19 3.461(8) no .
N1 C39 3.137(7) no 2_656
N2 C6 3.160(7) no .
N2 C10 3.455(8) no .
N2 C11 3.200(7) no .
N3 C34 3.549(8) no .
N3 C38 3.157(8) no 2_656
N4 C7 3.028(7) no .
N4 C9 3.542(6) no .
N4 C12 2.956(9) no .
N5 C1 3.574(8) no .
N5 C38 3.186(7) no .
N6 C24 3.318(9) no .
N6 C28 3.245(8) no .
N6 C29 3.519(10) no .
N6 C32 3.356(11) no .
N7 C16 3.509(8) no .
N7 C39 3.127(9) no .
N8 C25 3.244(6) no .
N8 C27 3.275(7) no .
N8 C30 3.422(9) no .
N8 C31 3.453(10) no .
C1 C5 2.900(9) no .
C1 C6 3.295(9) no .
C1 C11 3.387(9) no .
C4 C11 2.914(7) no .
C4 C14 2.917(10) no .
C5 C8 2.779(7) no .
C6 C9 2.811(9) no .
C7 C10 2.815(6) no .
C7 C16 3.399(8) no .
C8 C16 2.978(8) no .
C11 C12 2.891(9) no .
C12 C15 2.889(10) no .
C12 C16 3.481(10) no .
C12 C17 3.409(9) no .
C13 C14 2.924(9) no .
C13 C15 2.940(8) no .
C18 C38 3.360(10) no 2_656
C19 C23 2.857(9) no .
C19 C24 3.386(10) no .
C19 C28 3.528(9) no .
C19 C29 3.534(11) no .
C22 C29 2.943(11) no .
C22 C32 2.904(12) no .
C23 C26 2.774(8) no .
C24 C27 2.792(9) no .
C25 C28 2.798(10) no .
C25 C34 3.272(6) no .
C26 C34 2.857(7) no .
C27 C34 3.595(8) no .
C29 C30 2.823(10) no .
C30 C33 2.919(11) no .
C30 C34 3.390(9) no .
C31 C32 2.931(12) no .
C31 C33 2.914(13) no .
C36 C39 3.531(10) no .
Cu1 O15B 3.60(3) no 2_767
Cu2 O15B 3.572(18) no 1_444
O5 O15B 2.90(3) no 1_444
O6A O11A 3.416(10) no .
O6A N2 3.262(6) no .
O6A C2 3.198(9) no .
O6A C4 3.428(8) no .
O7A O9A 2.725(12) no .
O7A O10A 3.500(12) no .
O7A C21 3.489(10) no 2_767
O7A C30 3.476(12) no 2_757
O7A C33 3.529(12) no 2_757
O7A C41A 3.335(15) no .
O8A O10A 2.703(10) no .
O8A O11A 2.794(10) no .
O8A C42A 3.405(19) no .
O8A C43A 3.557(13) no .
O9A O7A 2.725(12) no .
O9A C44A 2.91(4) no .
O10A O7A 3.500(12) no .
O10A O8A 2.703(10) no .
O10A O10A 3.327(12) no 2_768
O10A C17 3.381(10) no 2_657
O10A C40A 3.486(11) no .
O10A C42A 3.30(3) no 2_768
O11A O6A 3.416(10) no .
O11A O8A 2.794(10) no .
O11A O12A 3.401(11) no 1_455
O11A C2 3.304(8) no .
O11A C40A 3.504(11) no .
O12A O11A 3.401(11) no 1_655
O13B O16B 3.41(3) no .
O13B O19C 3.50(6) no .
O14B C17 3.41(3) no 2_657
O15B Cu1 3.60(3) no 2_767
O15B Cu2 3.572(18) no 1_666
O15B O5 2.90(3) no 1_666
O15B O16B 2.88(3) no .
O15B C36 3.460(17) no 1_666
O16B O13B 3.41(3) no .
O16B O15B 2.88(3) no .
O16B O18C 3.42(4) no .
O16B C13 3.32(3) no 2_757
O16B C45B 2.64(4) no .
O18C O16B 3.42(4) no .
O19C O13B 3.50(6) no .
O19C C3 3.50(8) no 2_767
O19C C13 3.51(9) no 2_757
O19C C22 3.19(6) no .
O19C C45B 3.15(7) no .
N2 O6A 3.262(6) no .
C2 O6A 3.198(9) no .
C2 O11A 3.304(8) no .
C3 O19C 3.50(8) no 2_767
C3 C44A 3.46(5) no 2_767
C4 O6A 3.428(8) no .
C11 C28 3.462(8) no 1_455
C13 O16B 3.32(3) no 2_757
C13 O19C 3.51(9) no 2_757
C17 O10A 3.381(10) no 2_657
C17 O14B 3.41(3) no 2_657
C17 C36 3.568(8) no 2_646
C18 C35 3.567(8) no 2_646
C18 C36 3.455(9) no 2_646
C21 O7A 3.489(10) no 2_767
C21 C40A 3.500(11) no 2_767
C22 O19C 3.19(6) no .
C22 C44A 3.09(3) no .
C28 C11 3.462(8) no 1_655
C30 O7A 3.476(12) no 2_757
C30 C45B 3.51(3) no 2_757
C32 C39 3.487(11) no 2_756
C33 O7A 3.529(12) no 2_757
C35 C18 3.567(8) no 2_646
C36 O15B 3.460(17) no 1_444
C36 C17 3.568(8) no 2_646
C36 C18 3.455(9) no 2_646
C39 C32 3.487(11) no 2_756
C40A O10A 3.486(11) no .
C40A O11A 3.504(11) no .
C40A C21 3.500(11) no 2_767
C41A O7A 3.335(15) no .
C42A O8A 3.405(19) no .
C42A O10A 3.30(3) no 2_768
C43A O8A 3.557(13) no .
C44A O9A 2.91(4) no .
C44A C3 3.46(5) no 2_767
C44A C22 3.09(3) no .
C45B O16B 2.64(4) no .
C45B O19C 3.15(7) no .
C45B C30 3.51(3) no 2_757
Cu1 H1 3.1982 no .
Cu1 H3 3.1565 no .
Cu1 H19 3.1508 no .
Cu1 H21 3.2176 no .
Cu1 H38A 3.3242 no .
Cu1 H38B 2.9435 no .
Cu1 H39A 3.2189 no 2_656
Cu1 H39B 3.0252 no 2_656
Cu2 H16 3.2547 no .
Cu2 H18 3.1109 no .
Cu2 H34 3.1571 no .
Cu2 H36 3.2340 no .
Cu2 H38A 3.0848 no 2_656
Cu2 H38C 3.2477 no 2_656
Cu2 H39A 3.1137 no .
Cu2 H39C 3.1167 no .
Cu3 H38A 2.6789 no .
Cu3 H38A 2.9253 no 2_656
Cu3 H39A 3.1146 no .
Cu3 H39A 3.2785 no 2_656
O1 H1 2.8795 no .
O1 H19 2.9442 no .
O1 H38A 3.0876 no .
O1 H38B 3.3810 no .
O1 H39A 2.9986 no 2_656
O2 H16 3.1790 no .
O2 H34 2.8429 no .
O2 H38A 2.8958 no 2_656
O2 H39A 2.8942 no .
O3 H1 2.7284 no .
O3 H16 2.5314 no .
O3 H19 2.4610 no .
O3 H29C 2.9018 no .
O3 H30A 3.1114 no .
O3 H34 2.5267 no .
O4 H18 3.0025 no 2_656
O5 H3 3.4632 no 2_656
O5 H36 3.3025 no .
N1 H2 3.1469 no .
N1 H39A 3.5533 no 2_656
N1 H39B 2.5788 no 2_656
N2 H3 3.0907 no .
N2 H11B 3.3485 no .
N2 H11C 2.6647 no .
N2 H14C 3.1476 no .
N2 H39B 3.5905 no 2_656
N3 H12C 3.3231 no .
N3 H17 3.1523 no .
N3 H34 3.5846 no .
N3 H38A 3.2831 no 2_656
N3 H38C 2.8141 no 2_656
N4 H12B 2.8068 no .
N4 H12C 2.6467 no .
N4 H18 3.1049 no .
N5 H20 3.1422 no .
N5 H38B 2.5866 no .
N6 H21 3.1001 no .
N6 H29A 2.8892 no .
N6 H32C 2.7365 no .
N7 H16 3.4806 no .
N7 H35 3.1434 no .
N7 H39A 3.3908 no .
N7 H39C 2.6637 no .
N8 H30C 2.8182 no .
N8 H31C 2.8343 no .
N8 H36 3.0944 no .
C1 H2 3.1057 no .
C1 H3 3.0633 no .
C1 H4A 3.1814 no .
C1 H4B 3.1155 no .
C1 H11B 3.1773 no .
C1 H11C 3.1658 no .
C1 H39B 3.0251 no 2_656
C2 H1 3.0994 no .
C2 H4A 2.7145 no .
C2 H4B 2.8362 no .
C2 H11C 3.3458 no .
C2 H39B 3.5727 no 2_656
C3 H1 3.0666 no .
C3 H39B 2.9741 no 2_656
C4 H1 2.8143 no .
C4 H2 2.8125 no .
C4 H11B 3.4580 no .
C4 H11C 2.4256 no .
C4 H14B 3.2240 no .
C4 H14C 2.5355 no .
C5 H1 2.6656 no .
C5 H11A 3.2197 no .
C5 H11B 3.0960 no .
C5 H11C 2.5921 no .
C5 H14A 3.2820 no .
C5 H14B 2.9673 no .
C5 H14C 2.6264 no .
C6 H1 2.9361 no .
C6 H4A 2.6625 no .
C6 H4B 3.2976 no .
C6 H12A 2.5831 no .
C6 H12B 3.2375 no .
C6 H12C 3.0257 no .
C7 H11A 2.6861 no .
C7 H11B 2.8140 no .
C7 H11C 3.3005 no .
C7 H15A 3.3106 no .
C7 H15B 2.7386 no .
C7 H16 3.3423 no .
C8 H12A 3.3045 no .
C8 H12B 2.6676 no .
C8 H12C 2.9005 no .
C8 H13A 2.8811 no .
C8 H13B 2.6911 no .
C8 H13C 3.3161 no .
C8 H16 2.8541 no .
C9 H14A 2.6301 no .
C9 H14B 2.9818 no .
C9 H14C 3.2823 no .
C9 H15A 2.5628 no .
C9 H15B 3.1594 no .
C9 H16 3.3705 no .
C9 H29C 3.5833 no .
C9 H30A 3.5549 no .
C10 H1 3.2878 no .
C10 H4A 3.2031 no .
C10 H4B 2.5581 no .
C10 H13A 3.0569 no .
C10 H13B 3.2139 no .
C10 H13C 2.5657 no .
C10 H29C 3.3596 no .
C11 H1 3.3131 no .
C11 H4A 2.6908 no .
C11 H12A 2.4375 no .
C11 H12C 3.3120 no .
C12 H11A 2.6754 no .
C12 H11B 2.9599 no .
C12 H15B 2.7996 no .
C13 H14A 2.5365 no .
C13 H14B 3.2428 no .
C13 H15A 2.4220 no .
C13 H30A 3.1124 no .
C13 H30B 3.5087 no .
C14 H4B 2.4186 no .
C14 H13A 3.4163 no .
C14 H13C 2.4360 no .
C14 H29B 3.4784 no .
C14 H29C 3.1531 no .
C15 H12B 2.5980 no .
C15 H12C 3.0662 no .
C15 H13A 3.0660 no .
C15 H13B 2.6952 no .
C15 H16 2.8079 no .
C15 H17 2.8318 no .
C16 H12C 2.9053 no .
C16 H15A 2.9291 no .
C16 H15B 3.2804 no .
C16 H17 3.1199 no .
C16 H18 3.0706 no .
C16 H34 3.4829 no .
C16 H38C 3.5572 no 2_656
C17 H12B 3.0450 no .
C17 H12C 2.9728 no .
C17 H15A 3.0403 no .
C17 H15B 2.6169 no .
C17 H16 3.1141 no .
C17 H38C 3.4602 no 2_656
C18 H12C 3.3523 no .
C18 H16 3.0741 no .
C18 H38C 2.7126 no 2_656
C19 H20 3.1266 no .
C19 H21 3.0896 no .
C19 H22A 3.0235 no .
C19 H22B 3.2245 no .
C19 H29A 3.0852 no .
C19 H29C 3.5944 no .
C19 H32C 3.4734 no .
C19 H38B 2.9963 no .
C20 H19 3.1251 no .
C20 H22A 2.9363 no .
C20 H22B 2.7244 no .
C20 H32C 3.3201 no .
C21 H19 3.0945 no .
C21 H38B 3.2729 no .
C22 H19 2.7877 no .
C22 H20 2.8641 no .
C22 H29A 2.4603 no .
C22 H29B 3.5428 no .
C22 H32A 3.5635 no .
C22 H32B 3.5546 no .
C22 H32C 2.3923 no .
C23 H19 2.6302 no .
C23 H29A 2.5942 no .
C23 H29B 3.1583 no .
C23 H29C 3.1657 no .
C23 H32A 3.1399 no .
C23 H32B 3.1611 no .
C23 H32C 2.5620 no .
C24 H19 2.8732 no .
C24 H22A 2.5752 no .
C24 H22B 3.2397 no .
C24 H30A 2.7219 no .
C24 H30B 2.7488 no .
C24 H30C 3.2980 no .
C24 H34 3.5718 no .
C25 H29A 3.2956 no .
C25 H29B 2.7669 no .
C25 H29C 2.6965 no .
C25 H33A 3.2562 no .
C25 H33B 2.5961 no .
C25 H34 2.7393 no .
C26 H30A 3.1512 no .
C26 H30B 3.1497 no .
C26 H30C 2.5808 no .
C26 H31A 3.1395 no .
C26 H31B 3.1610 no .
C26 H31C 2.5659 no .
C26 H34 2.6243 no .
C27 H32A 2.7958 no .
C27 H32B 2.7768 no .
C27 H32C 3.3301 no .
C27 H33A 2.6050 no .
C27 H33B 3.2673 no .
C27 H34 3.3278 no .
C28 H19 3.2681 no .
C28 H22A 3.2772 no .
C28 H22B 2.6202 no .
C28 H31A 2.7841 no .
C28 H31B 2.7422 no .
C28 H31C 3.3151 no .
C29 H14A 3.0063 no .
C29 H14C 3.4873 no .
C29 H19 3.1193 no .
C29 H22A 2.5617 no .
C29 H30A 2.6921 no .
C29 H30B 2.7885 no .
C30 H13A 2.8065 no .
C30 H29B 2.7897 no .
C30 H29C 2.6894 no .
C30 H33B 2.5677 no .
C30 H34 2.9753 no .
C31 H32A 2.8784 no .
C31 H32B 2.8499 no .
C31 H33A 2.5430 no .
C32 H22B 2.5786 no .
C32 H31A 2.8948 no .
C32 H31B 2.8201 no .
C33 H30A 3.5925 no .
C33 H30B 3.5566 no .
C33 H30C 2.4243 no .
C33 H31A 3.5350 no .
C33 H31C 2.4072 no .
C33 H34 2.7843 no .
C33 H35 2.8454 no .
C34 H16 3.3406 no .
C34 H30A 3.3722 no .
C34 H30C 3.0071 no .
C34 H33A 3.2258 no .
C34 H33B 3.0183 no .
C34 H35 3.1073 no .
C34 H36 3.0744 no .
C34 H39C 3.2868 no .
C35 H31C 3.4318 no .
C35 H33A 2.7163 no .
C35 H33B 2.9150 no .
C35 H34 3.1030 no .
C35 H39C 3.5276 no .
C36 H34 3.0788 no .
C36 H39C 2.8253 no .
C37 H1 3.0640 no .
C37 H16 3.0464 no .
C37 H19 2.8566 no .
C37 H34 2.9396 no .
C37 H38A 3.5588 no 2_656
C38 H12C 3.5073 no 2_656
C38 H18 3.3246 no 2_656
C39 H11B 3.5448 no 2_656
H1 H4A 3.5433 no .
H1 H4B 3.4096 no .
H1 H11B 3.0468 no .
H1 H11C 3.3612 no .
H1 H14C 3.5877 no .
H1 H19 3.3289 no .
H1 H29C 3.4251 no .
H1 H39B 3.3958 no 2_656
H2 H3 2.4737 no .
H2 H4A 2.7695 no .
H2 H4B 2.9604 no .
H3 H39B 3.3067 no 2_656
H4A H11A 3.2713 no .
H4A H11B 3.3876 no .
H4A H11C 2.0009 no .
H4A H14C 3.3918 no .
H4B H11C 3.3776 no .
H4B H14A 3.3396 no .
H4B H14B 2.5833 no .
H4B H14C 1.9103 no .
H11A H12A 1.9679 no .
H11A H12B 3.3733 no .
H11A H12C 3.2479 no .
H11B H12A 2.5414 no .
H11B H12C 3.0871 no .
H11B H39A 3.2986 no 2_656
H11B H39B 2.9066 no 2_656
H11C H12A 3.3732 no .
H11C H39B 3.4683 no 2_656
H12B H15A 3.5578 no .
H12B H15B 2.2005 no .
H12B H17 3.0699 no .
H12C H15B 3.1551 no .
H12C H16 3.2883 no .
H12C H17 3.4001 no .
H12C H38A 3.2847 no 2_656
H12C H38C 2.8354 no 2_656
H13A H14A 2.8489 no .
H13A H15A 2.4714 no .
H13A H16 3.3436 no .
H13A H29B 3.5532 no .
H13A H29C 3.2007 no .
H13A H30A 2.2169 no .
H13A H30B 2.6561 no .
H13A H30C 3.1670 no .
H13B H14A 3.3988 no .
H13B H15A 2.0073 no .
H13B H15B 3.1658 no .
H13C H14A 1.9189 no .
H13C H14B 2.6142 no .
H13C H14C 3.3532 no .
H13C H15A 3.3720 no .
H13C H29C 3.5990 no .
H13C H30A 3.4897 no .
H13C H30B 3.5468 no .
H14A H29A 3.2406 no .
H14A H29B 2.6728 no .
H14A H29C 2.6424 no .
H14C H29A 3.2971 no .
H14C H29B 3.4902 no .
H14C H29C 3.1071 no .
H15A H16 3.0927 no .
H15A H17 3.3063 no .
H15B H17 2.5858 no .
H16 H30A 2.8348 no .
H16 H34 2.9191 no .
H17 H18 2.4895 no .
H18 H38C 2.7198 no 2_656
H19 H22A 3.2726 no .
H19 H22B 3.5969 no .
H19 H29A 2.9273 no .
H19 H29C 3.0272 no .
H19 H38B 3.1912 no .
H20 H21 2.4659 no .
H20 H22A 3.1300 no .
H20 H22B 2.7520 no .
H20 H32C 3.4971 no .
H22A H29A 1.9226 no .
H22A H29B 2.9882 no .
H22A H29C 3.3742 no .
H22A H32C 3.3249 no .
H22B H29A 3.3737 no .
H22B H32A 3.3584 no .
H22B H32B 3.0473 no .
H22B H32C 1.9013 no .
H29B H30A 2.8111 no .
H29B H30B 2.4151 no .
H29C H30A 2.2242 no .
H29C H30B 2.8217 no .
H30A H33B 3.3513 no .
H30A H34 2.8157 no .
H30B H33B 3.0347 no .
H30C H33A 3.3439 no .
H30C H33B 1.8989 no .
H30C H34 2.8710 no .
H31A H32A 2.9966 no .
H31A H32B 2.4875 no .
H31A H33A 2.9959 no .
H31B H32A 2.4423 no .
H31B H32B 2.8794 no .
H31B H33A 3.3321 no .
H31C H33A 1.8653 no .
H31C H33B 3.3192 no .
H31C H35 3.5677 no .
H33A H34 3.5928 no .
H33A H35 2.7394 no .
H33B H34 3.2710 no .
H33B H35 3.1109 no .
H35 H36 2.4523 no .
H36 H39C 2.9852 no .
O6A H2 3.1564 no .
O6A H4B 2.7187 no .
O6A H14C 2.7541 no .
O6A H20 3.0512 no 2_767
O6A H21 3.1280 no 2_767
O7A H14C 3.5594 no .
O7A H21 2.5875 no 2_767
O7A H30B 3.3637 no 2_757
O7A H30C 2.7312 no 2_757
O7A H33B 2.5483 no 2_757
O8A H4B 2.9485 no .
O8A H12B 2.7782 no 2_657
O8A H14C 3.3987 no .
O8A H15B 2.9548 no 2_657
O8A H17 3.1983 no 2_657
O8A H20 3.4547 no 2_767
O8A H21 3.4295 no 2_767
O8A H33B 3.2521 no 2_757
O9A H3 2.8685 no 2_767
O9A H13A 3.4862 no 2_757
O9A H15A 3.4667 no 2_757
O9A H21 3.3706 no 2_767
O9A H30C 3.1811 no 2_757
O10A H17 2.6637 no 2_657
O10A H33A 3.1067 no 2_757
O10A H33B 3.2911 no 2_757
O10A H35 2.9181 no 1_566
O10A H35 3.1508 no 2_757
O11A H2 2.4293 no .
O11A H4A 3.5389 no .
O11A H4B 3.5189 no .
O11A H15A 3.5810 no 2_657
O11A H15B 2.9165 no 2_657
O11A H17 3.4928 no 2_657
O11A H20 2.7805 no 2_767
O12A H2 3.2941 no 1_655
O12A H2 3.1360 no 2_767
O12A H3 3.1844 no 2_767
O12A H4A 3.4653 no 1_655
O12A H11C 3.5959 no 1_655
O12A H13B 2.8978 no 2_757
O12A H15A 3.3087 no 2_757
O12A H22A 3.2720 no .
O12A H22B 3.1201 no .
O13B H14C 3.2734 no .
O13B H21 3.3424 no 2_767
O13B H29A 3.2621 no .
O14B H17 2.5250 no 2_657
O14B H20 3.5620 no 2_767
O14B H21 3.3426 no 2_767
O14B H35 3.4017 no 1_566
O15B H3 2.8706 no 2_767
O15B H36 2.6647 no 1_666
O16B H3 2.7595 no 2_767
O16B H13A 2.9240 no 2_757
O16B H13B 2.8386 no 2_757
O16B H15A 3.0011 no 2_757
O16B H22A 3.2877 no .
O17C H18 3.1742 no 1_666
O17C H21 3.2341 no 2_767
O17C H35 3.4504 no 1_566
O17C H35 3.0550 no 2_757
O17C H38C 3.3494 no 2_767
O18C H18 2.9783 no 1_666
O18C H36 3.2281 no 1_666
O19C H2 3.5033 no 2_767
O19C H3 2.7489 no 2_767
O19C H13A 3.4576 no 2_757
O19C H13B 2.8122 no 2_757
O19C H15A 3.4860 no 2_757
O19C H20 3.3721 no .
O19C H22A 2.4830 no .
O19C H22B 3.1104 no .
C4 H15B 3.1755 no 2_657
C6 H14B 3.3123 no 2_657
C7 H14B 3.0470 no 2_657
C8 H4A 3.0846 no 2_657
C8 H4B 3.5185 no 2_657
C9 H4A 3.2782 no 2_657
C11 H13B 3.4960 no 2_657
C11 H13C 3.4818 no 2_657
C11 H14B 3.3811 no 2_657
C11 H22B 3.5252 no 1_455
C11 H32B 3.2426 no 1_455
C12 H14B 2.7848 no 2_657
C12 H31A 3.4563 no 1_455
C12 H33A 3.3094 no 1_455
C13 H4A 3.4727 no 2_657
C13 H11A 3.3542 no 2_657
C13 H11C 3.4778 no 2_657
C13 H22A 3.3216 no 2_757
C13 H29B 3.2043 no 2_757
C14 H11A 3.3713 no 2_657
C14 H12A 3.3745 no 2_657
C14 H12B 3.4756 no 2_657
C14 H29B 3.5856 no 2_757
C14 H30B 3.0452 no 2_757
C15 H4A 3.0999 no 2_657
C15 H4B 3.5135 no 2_657
C17 H35 3.2957 no 2_646
C17 H36 2.8928 no 2_646
C18 H35 3.1952 no 2_646
C18 H36 2.9463 no 2_646
C22 H11A 3.5426 no 1_655
C22 H13C 3.5129 no 2_757
C23 H11A 2.9626 no 1_655
C23 H13C 3.3826 no 2_757
C24 H11A 3.4178 no 1_655
C24 H13C 3.0407 no 2_757
C24 H14A 3.3626 no 2_757
C25 H12A 3.5443 no 1_655
C25 H14A 3.3191 no 2_757
C25 H14B 3.3219 no 2_757
C26 H11A 3.5563 no 1_655
C26 H12A 2.8994 no 1_655
C26 H14B 3.5976 no 2_757
C27 H11A 3.2180 no 1_655
C27 H11B 3.5745 no 1_655
C27 H12A 2.8807 no 1_655
C28 H11A 2.9025 no 1_655
C28 H11B 3.2187 no 1_655
C28 H12A 3.4403 no 1_655
C29 H13C 3.0135 no 2_757
C29 H14A 3.4024 no 2_757
C29 H29B 3.4790 no 2_757
C29 H30B 3.5010 no 2_757
C30 H14A 3.2535 no 2_757
C31 H12A 3.3262 no 1_655
C31 H12C 3.5426 no 1_655
C31 H31B 3.5886 no 2_756
C31 H32A 3.0548 no 2_756
C31 H38A 3.5300 no 2_756
C31 H38B 3.3580 no 2_756
C31 H38C 3.4022 no 2_756
C32 H11A 3.5406 no 1_655
C32 H11B 3.1785 no 1_655
C32 H31B 3.1840 no 2_756
C32 H39A 3.3645 no 2_756
C32 H39B 3.3572 no 2_756
C32 H39C 3.1614 no 2_756
C33 H12A 3.2985 no 1_655
C35 H17 3.3711 no 2_646
C35 H18 2.9718 no 2_646
C36 H17 3.3411 no 2_646
C36 H18 3.0981 no 2_646
C38 H31A 3.0061 no 2_756
C38 H31C 3.4395 no 2_756
C39 H32B 2.7320 no 2_756
C39 H32C 3.5096 no 2_756
C40A H4B 3.0919 no .
C40A H14C 2.9857 no .
C40A H20 3.3055 no 2_767
C40A H21 2.7957 no 2_767
C40A H33B 3.1799 no 2_757
C41A H3 3.3374 no 2_767
C41A H30C 3.5465 no 2_757
C41A H36 3.3521 no 1_666
C42A H18 3.2699 no 1_666
C42A H21 3.4478 no 2_767
C42A H35 3.0910 no 1_566
C42A H35 3.2750 no 2_757
C42A H38B 3.5043 no 2_767
C42A H38C 3.1357 no 2_767
C43A H15B 3.5724 no 2_657
C43A H17 3.1945 no 2_657
C43A H20 3.1529 no 2_767
C43A H32C 3.4744 no 2_767
C43A H39B 3.5859 no 1_566
C43A H39C 3.3543 no 1_566
C44A H2 3.2816 no 2_767
C44A H3 2.7706 no 2_767
C44A H13B 2.9055 no 2_757
C44A H20 3.1620 no .
C44A H22A 2.4689 no .
C44A H22B 2.9237 no .
C45B H14C 2.8946 no .
C45B H21 3.5105 no 2_767
C45B H22A 3.4798 no .
C45B H29A 2.9173 no .
C45B H30B 2.9231 no 2_757
C45B H30C 3.1979 no 2_757
H2 O6A 3.1564 no .
H2 O11A 2.4293 no .
H2 O12A 3.2941 no 1_455
H2 O12A 3.1360 no 2_767
H2 O19C 3.5033 no 2_767
H2 C44A 3.2816 no 2_767
H2 H20 3.4711 no 2_767
H3 O9A 2.8685 no 2_767
H3 O12A 3.1844 no 2_767
H3 O15B 2.8706 no 2_767
H3 O16B 2.7595 no 2_767
H3 O19C 2.7489 no 2_767
H3 C41A 3.3374 no 2_767
H3 C44A 2.7706 no 2_767
H4A O11A 3.5389 no .
H4A O12A 3.4653 no 1_455
H4A C8 3.0846 no 2_657
H4A C9 3.2782 no 2_657
H4A C13 3.4727 no 2_657
H4A C15 3.0999 no 2_657
H4A H13B 2.8409 no 2_657
H4A H15A 3.0806 no 2_657
H4A H15B 2.6690 no 2_657
H4B O6A 2.7187 no .
H4B O8A 2.9485 no .
H4B O11A 3.5189 no .
H4B C8 3.5185 no 2_657
H4B C15 3.5135 no 2_657
H4B C40A 3.0919 no .
H4B H12B 3.1869 no 2_657
H4B H15B 2.7702 no 2_657
H11A C13 3.3542 no 2_657
H11A C14 3.3713 no 2_657
H11A C22 3.5426 no 1_455
H11A C23 2.9626 no 1_455
H11A C24 3.4178 no 1_455
H11A C26 3.5563 no 1_455
H11A C27 3.2180 no 1_455
H11A C28 2.9025 no 1_455
H11A C32 3.5406 no 1_455
H11A H13B 3.2459 no 2_657
H11A H13C 2.8273 no 2_657
H11A H14A 3.5342 no 2_657
H11A H14B 2.6460 no 2_657
H11A H22B 3.2790 no 1_455
H11A H32B 3.2811 no 1_455
H11B C27 3.5745 no 1_455
H11B C28 3.2187 no 1_455
H11B C32 3.1785 no 1_455
H11B H31A 3.2554 no 1_455
H11B H32B 2.5177 no 1_455
H11B H32C 3.4532 no 1_455
H11C O12A 3.5959 no 1_455
H11C C13 3.4778 no 2_657
H11C H13B 2.9509 no 2_657
H11C H13C 3.3574 no 2_657
H11C H22B 3.1249 no 1_455
H11C H32B 3.4894 no 1_455
H12A C14 3.3745 no 2_657
H12A C25 3.5443 no 1_455
H12A C26 2.8994 no 1_455
H12A C27 2.8807 no 1_455
H12A C28 3.4403 no 1_455
H12A C31 3.3262 no 1_455
H12A C33 3.2985 no 1_455
H12A H14B 2.3971 no 2_657
H12A H31A 3.0229 no 1_455
H12A H31C 3.4716 no 1_455
H12A H33A 2.9805 no 1_455
H12A H33B 3.4052 no 1_455
H12B O8A 2.7782 no 2_657
H12B C14 3.4756 no 2_657
H12B H4B 3.1869 no 2_657
H12B H14B 2.6336 no 2_657
H12B H14C 3.5648 no 2_657
H12B H33A 3.1612 no 1_455
H12B H33B 3.4013 no 1_455
H12C C31 3.5426 no 1_455
H12C H31A 2.9757 no 1_455
H12C H31C 3.4937 no 1_455
H12C H33A 3.2326 no 1_455
H13A O9A 3.4862 no 2_757
H13A O16B 2.9240 no 2_757
H13A O19C 3.4576 no 2_757
H13A H22A 3.5432 no 2_757
H13A H29B 3.0717 no 2_757
H13B O12A 2.8978 no 2_757
H13B O16B 2.8386 no 2_757
H13B O19C 2.8122 no 2_757
H13B C11 3.4960 no 2_657
H13B C44A 2.9055 no 2_757
H13B H4A 2.8409 no 2_657
H13B H11A 3.2459 no 2_657
H13B H11C 2.9509 no 2_657
H13B H22A 3.0084 no 2_757
H13C C11 3.4818 no 2_657
H13C C22 3.5129 no 2_757
H13C C23 3.3826 no 2_757
H13C C24 3.0407 no 2_757
H13C C29 3.0135 no 2_757
H13C H11A 2.8273 no 2_657
H13C H11C 3.3574 no 2_657
H13C H22A 2.9080 no 2_757
H13C H29A 3.1356 no 2_757
H13C H29B 2.4866 no 2_757
H14A C24 3.3626 no 2_757
H14A C25 3.3191 no 2_757
H14A C29 3.4024 no 2_757
H14A C30 3.2535 no 2_757
H14A H11A 3.5342 no 2_657
H14A H29B 2.6464 no 2_757
H14A H30B 2.4659 no 2_757
H14B C6 3.3123 no 2_657
H14B C7 3.0470 no 2_657
H14B C11 3.3811 no 2_657
H14B C12 2.7848 no 2_657
H14B C25 3.3219 no 2_757
H14B C26 3.5976 no 2_757
H14B H11A 2.6460 no 2_657
H14B H12A 2.3971 no 2_657
H14B H12B 2.6336 no 2_657
H14B H30B 3.1315 no 2_757
H14C O6A 2.7541 no .
H14C O7A 3.5594 no .
H14C O8A 3.3987 no .
H14C O13B 3.2734 no .
H14C C40A 2.9857 no .
H14C C45B 2.8946 no .
H14C H12B 3.5648 no 2_657
H14C H30B 3.0654 no 2_757
H15A O9A 3.4667 no 2_757
H15A O11A 3.5810 no 2_657
H15A O12A 3.3087 no 2_757
H15A O16B 3.0011 no 2_757
H15A O19C 3.4860 no 2_757
H15A H4A 3.0806 no 2_657
H15B O8A 2.9548 no 2_657
H15B O11A 2.9165 no 2_657
H15B C4 3.1755 no 2_657
H15B C43A 3.5724 no 2_657
H15B H4A 2.6690 no 2_657
H15B H4B 2.7702 no 2_657
H17 O8A 3.1983 no 2_657
H17 O10A 2.6637 no 2_657
H17 O11A 3.4928 no 2_657
H17 O14B 2.5250 no 2_657
H17 C35 3.3711 no 2_646
H17 C36 3.3411 no 2_646
H17 C43A 3.1945 no 2_657
H17 H35 2.8481 no 2_646
H17 H36 2.7623 no 2_646
H18 O17C 3.1742 no 1_444
H18 O18C 2.9783 no 1_444
H18 C35 2.9718 no 2_646
H18 C36 3.0981 no 2_646
H18 C42A 3.2699 no 1_444
H18 H35 2.6026 no 2_646
H18 H36 2.8476 no 2_646
H20 O6A 3.0512 no 2_767
H20 O8A 3.4547 no 2_767
H20 O11A 2.7805 no 2_767
H20 O14B 3.5620 no 2_767
H20 O19C 3.3721 no .
H20 C40A 3.3055 no 2_767
H20 C43A 3.1529 no 2_767
H20 C44A 3.1620 no .
H20 H2 3.4711 no 2_767
H21 O6A 3.1280 no 2_767
H21 O7A 2.5875 no 2_767
H21 O8A 3.4295 no 2_767
H21 O9A 3.3706 no 2_767
H21 O13B 3.3424 no 2_767
H21 O14B 3.3426 no 2_767
H21 O17C 3.2341 no 2_767
H21 C40A 2.7957 no 2_767
H21 C42A 3.4478 no 2_767
H21 C45B 3.5105 no 2_767
H22A O12A 3.2720 no .
H22A O16B 3.2877 no .
H22A O19C 2.4830 no .
H22A C13 3.3216 no 2_757
H22A C44A 2.4689 no .
H22A C45B 3.4798 no .
H22A H13A 3.5432 no 2_757
H22A H13B 3.0084 no 2_757
H22A H13C 2.9080 no 2_757
H22B O12A 3.1201 no .
H22B O19C 3.1104 no .
H22B C11 3.5252 no 1_655
H22B C44A 2.9237 no .
H22B H11A 3.2790 no 1_655
H22B H11C 3.1249 no 1_655
H29A O13B 3.2621 no .
H29A C45B 2.9173 no .
H29A H13C 3.1356 no 2_757
H29A H30B 3.4402 no 2_757
H29B C13 3.2043 no 2_757
H29B C14 3.5856 no 2_757
H29B C29 3.4790 no 2_757
H29B H13A 3.0717 no 2_757
H29B H13C 2.4866 no 2_757
H29B H14A 2.6464 no 2_757
H29B H29B 2.5687 no 2_757
H29B H30B 2.7810 no 2_757
H30B O7A 3.3637 no 2_757
H30B C14 3.0452 no 2_757
H30B C29 3.5010 no 2_757
H30B C45B 2.9231 no 2_757
H30B H14A 2.4659 no 2_757
H30B H14B 3.1315 no 2_757
H30B H14C 3.0654 no 2_757
H30B H29A 3.4402 no 2_757
H30B H29B 2.7810 no 2_757
H30C O7A 2.7312 no 2_757
H30C O9A 3.1811 no 2_757
H30C C41A 3.5465 no 2_757
H30C C45B 3.1979 no 2_757
H31A C12 3.4563 no 1_655
H31A C38 3.0061 no 2_756
H31A H11B 3.2554 no 1_655
H31A H12A 3.0229 no 1_655
H31A H12C 2.9757 no 1_655
H31A H32A 3.5310 no 2_756
H31A H38A 2.7173 no 2_756
H31A H38B 2.9185 no 2_756
H31A H38C 2.8715 no 2_756
H31B C31 3.5886 no 2_756
H31B C32 3.1840 no 2_756
H31B H31B 2.6655 no 2_756
H31B H32A 2.2176 no 2_756
H31B H32B 3.5235 no 2_756
H31B H38B 3.4814 no 2_756
H31C C38 3.4395 no 2_756
H31C H12A 3.4716 no 1_655
H31C H12C 3.4937 no 1_655
H31C H32A 3.1244 no 2_756
H31C H38A 3.5985 no 2_756
H31C H38B 3.1435 no 2_756
H31C H38C 3.0416 no 2_756
H32A C31 3.0548 no 2_756
H32A H31A 3.5310 no 2_756
H32A H31B 2.2176 no 2_756
H32A H31C 3.1244 no 2_756
H32A H39A 3.5890 no 2_756
H32A H39C 3.2818 no 2_756
H32B C11 3.2426 no 1_655
H32B C39 2.7320 no 2_756
H32B H11A 3.2811 no 1_655
H32B H11B 2.5177 no 1_655
H32B H11C 3.4894 no 1_655
H32B H31B 3.5235 no 2_756
H32B H39A 2.4881 no 2_756
H32B H39B 2.6157 no 2_756
H32B H39C 2.6284 no 2_756
H32C C39 3.5096 no 2_756
H32C C43A 3.4744 no 2_767
H32C H11B 3.4532 no 1_655
H32C H39B 3.2499 no 2_756
H32C H39C 3.0785 no 2_756
H33A O10A 3.1067 no 2_757
H33A C12 3.3094 no 1_655
H33A H12A 2.9805 no 1_655
H33A H12B 3.1612 no 1_655
H33A H12C 3.2326 no 1_655
H33B O7A 2.5483 no 2_757
H33B O8A 3.2521 no 2_757
H33B O10A 3.2911 no 2_757
H33B C40A 3.1799 no 2_757
H33B H12A 3.4052 no 1_655
H33B H12B 3.4013 no 1_655
H35 O10A 2.9181 no 1_544
H35 O10A 3.1508 no 2_757
H35 O14B 3.4017 no 1_544
H35 O17C 3.4504 no 1_544
H35 O17C 3.0550 no 2_757
H35 C17 3.2957 no 2_646
H35 C18 3.1952 no 2_646
H35 C42A 3.0910 no 1_544
H35 C42A 3.2750 no 2_757
H35 H17 2.8481 no 2_646
H35 H18 2.6026 no 2_646
H36 O15B 2.6647 no 1_444
H36 O18C 3.2281 no 1_444
H36 C17 2.8928 no 2_646
H36 C18 2.9463 no 2_646
H36 C41A 3.3521 no 1_444
H36 H17 2.7623 no 2_646
H36 H18 2.8476 no 2_646
H38A C31 3.5300 no 2_756
H38A H31A 2.7173 no 2_756
H38A H31C 3.5985 no 2_756
H38B C31 3.3580 no 2_756
H38B C42A 3.5043 no 2_767
H38B H31A 2.9185 no 2_756
H38B H31B 3.4814 no 2_756
H38B H31C 3.1435 no 2_756
H38C O17C 3.3494 no 2_767
H38C C31 3.4022 no 2_756
H38C C42A 3.1357 no 2_767
H38C H31A 2.8715 no 2_756
H38C H31C 3.0416 no 2_756
H39A C32 3.3645 no 2_756
H39A H32A 3.5890 no 2_756
H39A H32B 2.4881 no 2_756
H39B C32 3.3572 no 2_756
H39B C43A 3.5859 no 1_544
H39B H32B 2.6157 no 2_756
H39B H32C 3.2499 no 2_756
H39C C32 3.1614 no 2_756
H39C C43A 3.3543 no 1_544
H39C H32A 3.2818 no 2_756
H39C H32B 2.6284 no 2_756
H39C H32C 3.0785 no 2_756
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O4 Cu1 O5 Cu2 5.66(15) no . 2_656 2_656
O4 Cu1 O5 C39 146.5(3) no . 2_656 2_656
O5 Cu1 O4 Cu2 -5.62(15) no 2_656 . 2_656
O5 Cu1 O4 C38 -149.2(3) no 2_656 . .
O4 Cu1 N5 C19 -110.6(4) no . . .
O4 Cu1 N5 C21 80.4(4) no . . .
N5 Cu1 O4 Cu2 -170.67(17) no . . 2_656
N5 Cu1 O4 C38 45.7(3) no . . .
O5 Cu1 N1 C1 108.1(4) no 2_656 . .
O5 Cu1 N1 C3 -71.4(4) no 2_656 . .
N1 Cu1 O5 Cu2 176.93(17) no . 2_656 2_656
N1 Cu1 O5 C39 -42.3(3) no . 2_656 2_656
N1 Cu1 N5 C19 79.9(4) no . . .
N1 Cu1 N5 C21 -89.1(4) no . . .
N5 Cu1 N1 C1 -87.7(4) no . . .
N5 Cu1 N1 C3 92.8(4) no . . .
O2 Cu2 O4 Cu1 89.32(17) no . 2_656 2_656
O2 Cu2 O4 C38 -53.3(3) no . 2_656 2_656
O4 Cu2 O2 Cu3 -33.0(3) no 2_656 . .
O4 Cu2 O2 Cu3 -23.5(3) no 2_656 . 2_656
O4 Cu2 O2 C37 120.5(5) no 2_656 . .
O2 Cu2 O5 Cu1 -88.82(16) no . . 2_656
O2 Cu2 O5 C39 51.9(3) no . . .
O5 Cu2 O2 Cu3 45.3(3) no . . .
O5 Cu2 O2 Cu3 54.8(3) no . . 2_656
O5 Cu2 O2 C37 -161.3(5) no . . .
O2 Cu2 N3 C16 -30.7(5) no . . .
O2 Cu2 N3 C18 148.4(4) no . . .
N3 Cu2 O2 Cu3 -125.9(3) no . . .
N3 Cu2 O2 Cu3 -116.4(3) no . . 2_656
N3 Cu2 O2 C37 27.6(5) no . . .
O2 Cu2 N7 C34 22.2(5) no . . .
O2 Cu2 N7 C36 -156.8(4) no . . .
N7 Cu2 O2 Cu3 139.0(3) no . . .
N7 Cu2 O2 Cu3 148.5(3) no . . 2_656
N7 Cu2 O2 C37 -67.5(5) no . . .
O4 Cu2 O5 Cu1 5.63(15) no 2_656 . 2_656
O4 Cu2 O5 C39 146.4(3) no 2_656 . .
O5 Cu2 O4 Cu1 -5.64(15) no . 2_656 2_656
O5 Cu2 O4 C38 -148.2(3) no . 2_656 2_656
O4 Cu2 N3 C16 -126.6(5) no 2_656 . .
O4 Cu2 N3 C18 52.4(4) no 2_656 . .
N3 Cu2 O4 Cu1 -172.15(17) no . 2_656 2_656
N3 Cu2 O4 C38 45.3(3) no . 2_656 2_656
O5 Cu2 N7 C34 118.6(4) no . . .
O5 Cu2 N7 C36 -60.4(4) no . . .
N7 Cu2 O5 Cu1 174.72(17) no . . 2_656
N7 Cu2 O5 C39 -44.5(3) no . . .
N3 Cu2 N7 C34 -76.6(4) no . . .
N3 Cu2 N7 C36 104.4(4) no . . .
N7 Cu2 N3 C16 66.1(5) no . . .
N7 Cu2 N3 C18 -114.9(4) no . . .
O1 Cu3 O2 Cu2 161.9(3) no . . .
O1 Cu3 O2 C37 -2.5(4) no . . .
O2 Cu3 O1 C37 2.4(4) no . . .
O1 Cu3 O2 Cu2 26.1(11) no . 2_656 2_656
O1 Cu3 O2 C37 -174.6(8) no . 2_656 2_656
O2 Cu3 O1 C37 174.1(8) no 2_656 . .
O1 Cu3 C37 O1 -165.9(18) no . 2_656 2_656
O1 Cu3 C37 O2 9.1(13) no . 2_656 2_656
C37 Cu3 O1 C37 168.5(15) no 2_656 . .
O1 Cu3 O2 Cu2 -9.8(11) no 2_656 . .
O1 Cu3 O2 C37 -174.2(8) no 2_656 . .
O2 Cu3 O1 C37 174.5(8) no . 2_656 2_656
O1 Cu3 O2 Cu2 -162.4(3) no 2_656 2_656 2_656
O1 Cu3 O2 C37 -3.1(5) no 2_656 2_656 2_656
O2 Cu3 O1 C37 3.1(4) no 2_656 2_656 2_656
O1 Cu3 C37 O1 -0.0(3) no 2_656 2_656 2_656
O1 Cu3 C37 O2 175.0(8) no 2_656 2_656 2_656
C37 Cu3 O1 C37 -0.0(3) no 2_656 2_656 2_656
O2 Cu3 C37 O1 -9.4(14) no . 2_656 2_656
O2 Cu3 C37 O2 165.6(18) no . 2_656 2_656
C37 Cu3 O2 Cu2 -4.0(19) no 2_656 . .
C37 Cu3 O2 C37 -168.4(15) no 2_656 . .
O2 Cu3 C37 O1 -175.0(8) no 2_656 2_656 2_656
O2 Cu3 C37 O2 0.0(3) no 2_656 2_656 2_656
C37 Cu3 O2 Cu2 -159.3(6) no 2_656 2_656 2_656
C37 Cu3 O2 C37 0.0(3) no 2_656 2_656 2_656
Cu3 O1 C37 Cu3 -7.8(5) no . . 2_656
Cu3 O1 C37 O2 -3.5(7) no . . .
Cu3 O1 C37 O3 176.6(7) no . . .
Cu3 O1 C37 Cu3 -0.0(5) no 2_656 . 2_656
Cu3 O1 C37 O2 4.3(7) no 2_656 . .
Cu3 O1 C37 O3 -175.7(8) no 2_656 . .
Cu2 O2 C37 Cu3 -149.3(7) no . . 2_656
Cu2 O2 C37 O1 -153.6(4) no . . .
Cu2 O2 C37 O3 26.4(11) no . . .
Cu3 O2 C37 Cu3 7.9(5) no . . 2_656
Cu3 O2 C37 O1 3.5(7) no . . .
Cu3 O2 C37 O3 -176.5(8) no . . .
Cu3 O2 C37 Cu3 0.0(5) no 2_656 . 2_656
Cu3 O2 C37 O1 -4.3(7) no 2_656 . .
Cu3 O2 C37 O3 175.6(8) no 2_656 . .
Cu1 N1 C1 N2 -178.7(3) no . . .
Cu1 N1 C3 C2 178.6(3) no . . .
C1 N1 C3 C2 -1.0(6) no . . .
C3 N1 C1 N2 0.8(6) no . . .
C1 N2 C2 C3 -0.2(6) no . . .
C2 N2 C1 N1 -0.4(6) no . . .
C1 N2 C4 C5 -7.0(8) no . . .
C4 N2 C1 N1 176.3(5) no . . .
C2 N2 C4 C5 169.2(5) no . . .
C4 N2 C2 C3 -177.0(5) no . . .
Cu2 N3 C16 N4 178.4(4) no . . .
Cu2 N3 C18 C17 -178.8(3) no . . .
C16 N3 C18 C17 0.5(7) no . . .
C18 N3 C16 N4 -0.8(7) no . . .
C15 N4 C16 N3 -177.4(5) no . . .
C16 N4 C15 C8 39.5(9) no . . .
C15 N4 C17 C18 177.8(5) no . . .
C17 N4 C15 C8 -138.5(6) no . . .
C16 N4 C17 C18 -0.5(7) no . . .
C17 N4 C16 N3 0.8(7) no . . .
Cu1 N5 C19 N6 -170.4(3) no . . .
Cu1 N5 C21 C20 170.3(4) no . . .
C19 N5 C21 C20 -0.5(7) no . . .
C21 N5 C19 N6 0.4(7) no . . .
C19 N6 C20 C21 -0.1(7) no . . .
C20 N6 C19 N5 -0.2(7) no . . .
C19 N6 C22 C23 21.2(10) no . . .
C22 N6 C19 N5 178.3(6) no . . .
C20 N6 C22 C23 -160.5(6) no . . .
C22 N6 C20 C21 -178.6(6) no . . .
Cu2 N7 C34 N8 179.7(4) no . . .
Cu2 N7 C36 C35 -180.0(4) no . . .
C34 N7 C36 C35 0.9(7) no . . .
C36 N7 C34 N8 -1.2(7) no . . .
C33 N8 C34 N7 -176.2(6) no . . .
C34 N8 C33 C26 -21.8(10) no . . .
C33 N8 C35 C36 176.8(6) no . . .
C35 N8 C33 C26 161.5(6) no . . .
C34 N8 C35 C36 -0.4(8) no . . .
C35 N8 C34 N7 1.0(8) no . . .
N2 C2 C3 N1 0.7(7) no . . .
N2 C4 C5 C6 -73.8(7) no . . .
N2 C4 C5 C10 106.1(6) no . . .
C4 C5 C6 C7 -179.3(5) no . . .
C4 C5 C6 C11 2.0(9) no . . .
C4 C5 C10 C9 -179.7(5) no . . .
C4 C5 C10 C14 0.1(9) no . . .
C6 C5 C10 C9 0.2(9) no . . .
C6 C5 C10 C14 179.9(5) no . . .
C10 C5 C6 C7 0.8(9) no . . .
C10 C5 C6 C11 -177.9(5) no . . .
C5 C6 C7 C8 -1.2(9) no . . .
C5 C6 C7 C12 179.2(5) no . . .
C11 C6 C7 C8 177.4(5) no . . .
C11 C6 C7 C12 -2.1(9) no . . .
C6 C7 C8 C9 0.7(9) no . . .
C6 C7 C8 C15 -179.1(5) no . . .
C12 C7 C8 C9 -179.8(5) no . . .
C12 C7 C8 C15 0.5(9) no . . .
C7 C8 C9 C10 0.3(9) no . . .
C7 C8 C9 C13 179.1(5) no . . .
C7 C8 C15 N4 61.4(8) no . . .
C9 C8 C15 N4 -118.4(6) no . . .
C15 C8 C9 C10 -179.9(5) no . . .
C15 C8 C9 C13 -1.1(9) no . . .
C8 C9 C10 C5 -0.8(9) no . . .
C8 C9 C10 C14 179.5(5) no . . .
C13 C9 C10 C5 -179.6(6) no . . .
C13 C9 C10 C14 0.7(9) no . . .
N4 C17 C18 N3 -0.0(7) no . . .
N6 C20 C21 N5 0.3(8) no . . .
N6 C22 C23 C24 -94.2(7) no . . .
N6 C22 C23 C28 85.1(7) no . . .
C22 C23 C24 C25 -175.6(5) no . . .
C22 C23 C24 C29 9.3(8) no . . .
C22 C23 C28 C27 175.7(5) no . . .
C22 C23 C28 C32 -4.7(8) no . . .
C24 C23 C28 C27 -5.0(8) no . . .
C24 C23 C28 C32 174.6(5) no . . .
C28 C23 C24 C25 5.1(8) no . . .
C28 C23 C24 C29 -169.9(5) no . . .
C23 C24 C25 C26 -0.3(8) no . . .
C23 C24 C25 C30 -178.3(5) no . . .
C29 C24 C25 C26 175.0(5) no . . .
C29 C24 C25 C30 -3.1(8) no . . .
C24 C25 C26 C27 -4.6(8) no . . .
C24 C25 C26 C33 178.8(5) no . . .
C30 C25 C26 C27 173.4(5) no . . .
C30 C25 C26 C33 -3.2(8) no . . .
C25 C26 C27 C28 4.6(8) no . . .
C25 C26 C27 C31 -174.0(5) no . . .
C25 C26 C33 N8 87.4(7) no . . .
C27 C26 C33 N8 -89.2(7) no . . .
C33 C26 C27 C28 -178.8(5) no . . .
C33 C26 C27 C31 2.6(8) no . . .
C26 C27 C28 C23 0.2(8) no . . .
C26 C27 C28 C32 -179.4(5) no . . .
C31 C27 C28 C23 178.8(5) no . . .
C31 C27 C28 C32 -0.8(8) no . . .
N8 C35 C36 N7 -0.3(8) no . . .
