#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/11/4501118.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_4501118
loop_
_publ_author_name
'Chen, Chun'
'Ma, Jian-Fang'
'Liu, Bo'
'Yang, Jin'
'Liu, Ying-Ying'
_publ_section_title
;
 Two Unusual 3D Copper(II) Coordination Polymers Constructed by
 p-Sulfonated Calixarenes and Bis(triazolyl) Ligands
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4491
_journal_paper_doi               10.1021/cg2007167
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C96 H98 Cu5 N30 O23 S8 15.5(H20)'
_chemical_formula_sum            'C96 H123 Cu5 N30 O47.5 S8'
_chemical_formula_weight         3031.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.371(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.6903(12)
_cell_length_b                   13.2671(12)
_cell_length_c                   37.029(3)
_cell_measurement_temperature    193(2)
_cell_volume                     6635.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97(Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0647
_diffrn_reflns_av_sigmaI/netI    0.0850
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            34589
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.68
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.989
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     988
_refine_ls_number_reflns         12700
_refine_ls_number_restraints     212
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1228
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0850P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1694
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                7764
_reflns_number_total             12700
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg2007167_si_002.cif
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C96 H123 Cu5 N30 O47.50 S8'
_cod_database_code               4501118
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 1.0000 0.0000 1.0000 0.0246(2) Uani 1 2 d S . .
Cu2 Cu 1.21649(5) -0.07913(5) 0.963836(16) 0.02664(18) Uani 1 1 d . . .
Cu3 Cu 1.29808(5) -0.18351(6) 1.121528(19) 0.0381(2) Uani 1 1 d . . .
C1 C 1.3087(4) -0.5950(5) 0.81732(17) 0.0384(14) Uani 1 1 d . . .
C2 C 1.3678(4) -0.5492(5) 0.84693(18) 0.0425(15) Uani 1 1 d . . .
C3 C 1.4126(4) -0.6079(5) 0.87521(18) 0.0467(17) Uani 1 1 d . . .
H3 H 1.4520 -0.5776 0.8951 0.056 Uiso 1 1 calc R . .
C4 C 1.4004(4) -0.7120(5) 0.87487(16) 0.0392(15) Uani 1 1 d . . .
C5 C 1.3412(4) -0.7571(5) 0.84499(16) 0.0361(14) Uani 1 1 d . . .
H5 H 1.3325 -0.8266 0.8446 0.043 Uiso 1 1 calc R . .
C6 C 1.2958(4) -0.7000(4) 0.81609(16) 0.0326(13) Uani 1 1 d . . .
C7 C 1.2300(4) -0.7514(4) 0.78339(14) 0.0294(12) Uani 1 1 d . . .
H7A H 1.2439 -0.7219 0.7608 0.035 Uiso 1 1 calc R . .
H7B H 1.2466 -0.8224 0.7832 0.035 Uiso 1 1 calc R . .
C8 C 1.0634(4) -0.6651(4) 0.76550(14) 0.0295(12) Uani 1 1 d . . .
C9 C 1.1212(4) -0.7405(4) 0.78488(13) 0.0260(11) Uani 1 1 d . . .
C10 C 1.0764(4) -0.8059(4) 0.80682(14) 0.0278(12) Uani 1 1 d . . .
H10 H 1.1135 -0.8563 0.8201 0.033 Uiso 1 1 calc R . .
C11 C 0.9778(4) -0.7959(4) 0.80884(14) 0.0311(13) Uani 1 1 d . . .
C12 C 0.9209(4) -0.7198(4) 0.78941(15) 0.0326(13) Uani 1 1 d . . .
H12 H 0.8537 -0.7150 0.7905 0.039 Uiso 1 1 calc R . .
C13 C 0.9648(4) -0.6514(4) 0.76858(14) 0.0318(13) Uani 1 1 d . . .
C14 C 0.9004(5) -0.5662(4) 0.74897(15) 0.0375(14) Uani 1 1 d . . .
H14A H 0.9301 -0.5420 0.7285 0.045 Uiso 1 1 calc R . .
H14B H 0.8353 -0.5926 0.7393 0.045 Uiso 1 1 calc R . .
C15 C 0.9681(5) -0.4101(4) 0.78405(14) 0.0358(14) Uani 1 1 d . . .
C16 C 0.8899(5) -0.4789(4) 0.77474(15) 0.0388(14) Uani 1 1 d U . .
C17 C 0.8035(5) -0.4649(5) 0.78932(16) 0.0432(14) Uani 1 1 d U . .
H17 H 0.7512 -0.5098 0.7835 0.052 Uiso 1 1 calc R . .
C18 C 0.7947(5) -0.3845(5) 0.81257(19) 0.0504(17) Uani 1 1 d . . .
C19 C 0.8732(5) -0.3173(5) 0.82159(16) 0.0433(16) Uani 1 1 d . . .
H19 H 0.8667 -0.2633 0.8371 0.052 Uiso 1 1 calc R . .
C20 C 0.9602(5) -0.3298(4) 0.80793(15) 0.0391(15) Uani 1 1 d . . .
C21 C 1.0465(5) -0.2581(4) 0.81878(15) 0.0410(15) Uani 1 1 d . . .
H21A H 1.0723 -0.2388 0.7969 0.049 Uiso 1 1 calc R . .
H21B H 1.0220 -0.1975 0.8289 0.049 Uiso 1 1 calc R . .
C22 C 1.2142(5) -0.3425(4) 0.83518(16) 0.0383(14) Uani 1 1 d . . .
C23 C 1.1302(5) -0.2995(4) 0.84610(15) 0.0332(13) Uani 1 1 d . . .
C24 C 1.1273(5) -0.2954(4) 0.88367(15) 0.0343(13) Uani 1 1 d . . .
H24 H 1.0732 -0.2657 0.8917 0.041 Uiso 1 1 calc R . .
C25 C 1.2029(4) -0.3345(4) 0.90904(15) 0.0348(13) Uani 1 1 d . . .
C26 C 1.2840(4) -0.3791(4) 0.89726(16) 0.0361(14) Uani 1 1 d . . .
H26 H 1.3343 -0.4056 0.9145 0.043 Uiso 1 1 calc R . .
C27 C 1.2919(5) -0.3853(4) 0.86051(17) 0.0400(15) Uani 1 1 d . . .
C28 C 1.3788(5) -0.4344(5) 0.8487(2) 0.0534(18) Uani 1 1 d . . .
H28A H 1.4380 -0.4171 0.8657 0.064 Uiso 1 1 calc R . .
H28B H 1.3866 -0.4091 0.8248 0.064 Uiso 1 1 calc R . .
C29 C 1.2053(5) -0.0354(5) 0.85240(15) 0.0393(13) Uani 1 1 d U . .
H29 H 1.1776 -0.0095 0.8297 0.047 Uiso 1 1 calc R . .
C30 C 1.3022(4) -0.1126(4) 0.89731(16) 0.0369(14) Uani 1 1 d . . .
H30 H 1.3537 -0.1509 0.9099 0.044 Uiso 1 1 calc R . .
C31 C 1.3441(7) -0.1217(5) 0.8328(2) 0.061(2) Uani 1 1 d . . .
H31A H 1.3019 -0.1642 0.8155 0.074 Uiso 1 1 calc R . .
H31B H 1.4001 -0.1621 0.8439 0.074 Uiso 1 1 calc R . .
C32 C 1.3811(7) -0.0384(6) 0.8126(2) 0.072(2) Uani 1 1 d DU . .
H32A H 1.4368 -0.0063 0.8278 0.086 Uiso 1 1 calc R . .
H32B H 1.3294 0.0116 0.8063 0.086 Uiso 1 1 calc R . .
C33 C 1.4129(10) -0.0791(10) 0.7780(3) 0.123(4) Uani 1 1 d DU . .
C34 C 1.4937(13) -0.1468(15) 0.7798(4) 0.104(5) Uani 0.50 1 d PDU . 1
H34A H 1.4736 -0.2114 0.7884 0.125 Uiso 0.50 1 calc PR . 1
H34B H 1.5475 -0.1218 0.7979 0.125 Uiso 0.50 1 calc PR . 1
C35 C 1.5314(14) -0.1628(17) 0.7454(4) 0.071(5) Uani 0.50 1 d PDU . 1
C34' C 1.4751(19) -0.0238(15) 0.7566(7) 0.147(9) Uani 0.50 1 d PDU . 2
H34C H 1.5280 0.0102 0.7727 0.176 Uiso 0.50 1 calc PR . 2
H34D H 1.4364 0.0262 0.7415 0.176 Uiso 0.50 1 calc PR . 2
C35' C 1.5159(13) -0.0984(16) 0.7337(5) 0.076(5) Uani 0.50 1 d PDU . 2
C36 C 1.4270(12) -0.2095(14) 0.6830(5) 0.064(4) Uani 0.50 1 d PU . .
C37 C 1.4210(13) -0.2966(14) 0.7340(4) 0.070(5) Uani 0.50 1 d PU . .
C38 C 1.2209(4) 0.1437(4) 0.95532(16) 0.0368(14) Uani 1 1 d . . .
H38 H 1.2767 0.1421 0.9439 0.044 Uiso 1 1 calc R . .
C39 C 1.0999(5) 0.1969(4) 0.97988(18) 0.0395(14) Uani 1 1 d . . .
H39 H 1.0558 0.2396 0.9890 0.047 Uiso 1 1 calc R . .
C40 C 1.2146(6) 0.3324(5) 0.9607(2) 0.063(2) Uani 1 1 d DU . .
C41 C 1.1365(9) 0.3919(9) 0.9368(3) 0.045(3) Uani 0.50 1 d PD A 1
H41A H 1.1589 0.4612 0.9363 0.054 Uiso 0.50 1 calc PR A 1
H41B H 1.0772 0.3918 0.9480 0.054 Uiso 0.50 1 calc PR A 1
C42 C 1.1090(11) 0.3557(8) 0.8977(3) 0.046(3) Uani 0.50 1 d PDU A 1
H42A H 1.1686 0.3396 0.8878 0.056 Uiso 0.50 1 calc PR A 1
H42B H 1.0692 0.2951 0.8971 0.056 Uiso 0.50 1 calc PR A 1
C41' C 1.1869(10) 0.3642(11) 0.9226(3) 0.061(4) Uani 0.50 1 d PDU A 2
H41C H 1.2039 0.3108 0.9069 0.073 Uiso 0.50 1 calc PR A 2
H41D H 1.2256 0.4230 0.9185 0.073 Uiso 0.50 1 calc PR A 2
C42' C 1.0816(12) 0.388(2) 0.9120(5) 0.108(7) Uani 0.50 1 d PDU A 2
H42C H 1.0626 0.4344 0.9300 0.130 Uiso 0.50 1 calc PR A 2
H42D H 1.0436 0.3270 0.9129 0.130 Uiso 0.50 1 calc PR A 2
C43 C 1.0537(6) 0.4336(6) 0.8756(2) 0.083(3) Uani 1 1 d DU . .
C44 C 0.9664(7) 0.4923(6) 0.8845(2) 0.075(3) Uani 1 1 d D A .
H44A H 0.9412 0.5346 0.8637 0.090 Uiso 1 1 calc R . .
H44B H 0.9893 0.5365 0.9050 0.090 Uiso 1 1 calc R . .
C45 C 0.8311(6) 0.3604(5) 0.87394(18) 0.0525(18) Uani 1 1 d . A .
H45 H 0.8390 0.3445 0.8501 0.063 Uiso 1 1 calc R . .
C46 C 0.8507(8) 0.4360(5) 0.9263(2) 0.077(3) Uani 1 1 d U A .
H46 H 0.8722 0.4795 0.9456 0.092 Uiso 1 1 calc R . .
C47 C 1.2632(4) -0.1275(4) 1.04271(14) 0.0303(12) Uani 1 1 d . . .
H47 H 1.3261 -0.1503 1.0403 0.036 Uiso 1 1 calc R . .
C48 C 1.1366(4) -0.0902(4) 1.06486(13) 0.0269(12) Uani 1 1 d . . .
H48 H 1.0926 -0.0815 1.0813 0.032 Uiso 1 1 calc R . .
N1 N 1.2891(4) -0.0907(4) 0.86110(13) 0.0434(12) Uani 1 1 d U . .
N2 N 1.1728(4) -0.0270(5) 0.88341(15) 0.0573(15) Uani 1 1 d U . .
N3 N 1.2313(3) -0.0714(3) 0.91171(12) 0.0303(10) Uani 1 1 d . . .
N4 N 1.4606(12) -0.2196(13) 0.7175(4) 0.048(4) Uani 0.50 1 d PU . .
N5 N 1.3583(15) -0.3241(17) 0.7019(6) 0.119(7) Uani 0.50 1 d PU . .
N7 N 1.1723(3) 0.0643(3) 0.96392(12) 0.0314(11) Uani 1 1 d . . .
N8 N 1.1782(4) 0.2271(4) 0.96539(15) 0.0460(13) Uani 1 1 d . A .
N9 N 1.0942(3) 0.0988(3) 0.97937(12) 0.0306(10) Uani 1 1 d . . .
N10 N 0.8820(6) 0.4293(4) 0.89389(16) 0.0676(19) Uani 1 1 d . . .
N11 N 0.7840(7) 0.3676(6) 0.92398(19) 0.093(2) Uani 1 1 d U . .
N12 N 0.7671(5) 0.3164(4) 0.89167(15) 0.0510(14) Uani 1 1 d U . .
N13 N 1.1988(3) -0.0910(3) 1.01536(12) 0.0307(10) Uani 1 1 d . . .
N14 N 1.1162(3) -0.0665(3) 1.02950(11) 0.0244(9) Uani 1 1 d . . .
N15 N 1.2277(3) -0.1280(3) 1.07397(11) 0.0281(10) Uani 1 1 d . . .
O1' O 1.4493(15) -0.9069(14) 0.8976(5) 0.094(6) Uani 0.40 1 d PU . .
O1 O 1.4139(6) -0.8764(7) 0.9099(2) 0.043(2) Uani 0.60 1 d PU . .
O2 O 1.5658(3) -0.7764(4) 0.91002(14) 0.0609(13) Uani 1 1 d . . .
O1W O 1.3778(3) -0.0361(4) 0.98172(14) 0.0610(13) Uani 1 1 d . . .
O3' O 1.4191(12) -0.7810(13) 0.9393(4) 0.076(4) Uani 0.40 1 d PDU . .
O3 O 1.4475(6) -0.7250(8) 0.9446(2) 0.056(2) Uani 0.60 1 d PU . .
O2W O 1.3533(4) -0.0490(4) 1.13528(14) 0.0690(15) Uani 1 1 d . . .
O4 O 0.9308(4) -0.9815(3) 0.82074(14) 0.0613(14) Uani 1 1 d . . .
O3W O 1.0307(3) -0.1116(3) 0.95210(10) 0.0368(9) Uani 1 1 d . . .
O5 O 0.9880(4) -0.8761(4) 0.87279(12) 0.0615(13) Uani 1 1 d U . .
O4W O 0.9261(4) -0.1156(4) 0.88487(13) 0.0733(16) Uani 1 1 d . . .
O6 O 0.8277(3) -0.8471(3) 0.83874(15) 0.0617(14) Uani 1 1 d . . .
O5W O 0.9348(7) -0.4022(6) 0.9777(2) 0.054(2) Uani 0.50 1 d PU . .
O7' O 0.6110(15) -0.3901(16) 0.7954(6) 0.104(5) Uani 0.40 1 d PU . .
O7 O 0.6109(7) -0.4382(8) 0.8145(3) 0.074(3) Uani 0.60 1 d PU . .
O6W O 1.4536(6) -0.8492(7) 1.0055(2) 0.049(2) Uani 0.50 1 d PD . .
O8 O 0.7088(6) -0.4201(7) 0.8685(2) 0.141(3) Uani 1 1 d . . .
O7W O 0.7279(7) -0.0758(7) 0.8145(4) 0.096(5) Uani 0.50 1 d P . .
O9' O 0.6584(16) -0.2698(16) 0.8263(5) 0.098(5) Uani 0.50 1 d PU . .
O9 O 0.6784(14) -0.2677(14) 0.8416(4) 0.073(4) Uani 0.50 1 d PU . .
O8W O 1.4481(8) 0.0379(7) 1.0906(3) 0.078(4) Uani 0.50 1 d P . .
O10 O 1.2511(4) -0.4048(3) 0.97479(12) 0.0594(13) Uani 1 1 d . . .
O9W O 1.4197(9) -0.4410(9) 1.0285(3) 0.089(4) Uani 0.50 1 d PU . .
O11 O 1.1002(3) -0.3048(3) 0.96119(11) 0.0453(11) Uani 1 1 d . . .
O10W O 0.5887(11) -0.4095(10) 0.9196(3) 0.025(3) Uani 0.25 1 d PU . .
O12 O 1.2612(3) -0.2263(3) 0.96593(10) 0.0372(9) Uani 1 1 d . . .
O11W O 0.5230(8) -0.2305(8) 0.8868(3) 0.075(3) Uani 0.50 1 d PU . .
O13 O 1.2179(4) -0.3391(3) 0.79823(11) 0.0488(11) Uani 1 1 d . . .
O12W O 0.7408(13) -0.1375(13) 0.8925(5) 0.051(4) Uani 0.25 1 d PU . .
O14 O 1.0487(3) -0.4264(3) 0.76838(10) 0.0427(10) Uani 1 1 d . . .
O13W O 0.5048(14) -0.2394(14) 0.9322(5) 0.059(5) Uani 0.25 1 d P . .
O15 O 1.1103(3) -0.6073(3) 0.74301(10) 0.0385(10) Uani 1 1 d . . .
O16 O 1.2684(3) -0.5354(3) 0.78910(12) 0.0450(10) Uani 1 1 d . . .
S1 S 1.46273(12) -0.78569(16) 0.91069(5) 0.0509(5) Uani 1 1 d U . .
S2 S 0.92504(13) -0.88246(12) 0.83659(5) 0.0438(4) Uani 1 1 d U . .
S3 S 0.68620(17) -0.37123(18) 0.83242(8) 0.0798(7) Uani 1 1 d U . .
S4 S 1.20311(12) -0.31833(11) 0.95625(4) 0.0373(4) Uani 1 1 d . . .
N6 N 1.3721(5) -0.2645(6) 0.66736(19) 0.085(2) Uani 1 1 d GU . .
N5' N 1.4189(12) -0.3277(8) 0.6960(4) 0.140(7) Uani 0.50 1 d PGU . .
C37' C 1.4772(12) -0.2659(13) 0.7225(3) 0.099(9) Uani 0.50 1 d PGU . .
N4' N 1.4665(9) -0.1645(11) 0.7102(3) 0.071(5) Uani 0.50 1 d PG . .
C36' C 1.4016(9) -0.1636(5) 0.6761(3) 0.066(4) Uani 0.50 1 d PGU . .
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 Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables 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_site_symmetry_1
_geom_angle_site_symmetry_3
N14 Cu1 N14 180.0(2) 3_757 .
N14 Cu1 N9 89.59(18) 3_757 3_757
N14 Cu1 N9 90.41(18) . 3_757
N14 Cu1 N9 90.41(18) 3_757 .
N14 Cu1 N9 89.59(18) . .
N9 Cu1 N9 180.000(1) 3_757 .
N14 Cu1 O3W 84.92(15) 3_757 3_757
N14 Cu1 O3W 95.08(15) . 3_757
N9 Cu1 O3W 85.60(15) 3_757 3_757
N9 Cu1 O3W 94.40(15) . 3_757
N14 Cu1 O3W 95.08(15) 3_757 .
N14 Cu1 O3W 84.92(15) . .
N9 Cu1 O3W 94.40(15) 3_757 .
N9 Cu1 O3W 85.60(15) . .
O3W Cu1 O3W 180.000(2) 3_757 .
N13 Cu2 N3 177.99(19) . .
N13 Cu2 N7 89.41(19) . .
N3 Cu2 N7 91.80(19) . .
N13 Cu2 O12 88.30(17) . .
N3 Cu2 O12 90.50(17) . .
N7 Cu2 O12 177.70(17) . .
N13 Cu2 O1W 90.26(18) . .
N3 Cu2 O1W 91.29(18) . .
N7 Cu2 O1W 92.31(19) . .
O12 Cu2 O1W 87.60(18) . .
N6 Cu3 O2W 88.4(3) 4_556 .
N6 Cu3 N12 92.8(3) 4_556 3_757
O2W Cu3 N12 176.0(2) . 3_757
N6 Cu3 N15 177.5(3) 4_556 .
O2W Cu3 N15 90.2(2) . .
N12 Cu3 N15 88.7(2) 3_757 .
N6 Cu3 O2 90.6(3) 4_556 3_847
O2W Cu3 O2 91.8(2) . 3_847
N12 Cu3 O2 92.1(2) 3_757 3_847
N15 Cu3 O2 87.38(17) . 3_847
O16 C1 C2 117.7(5) . .
O16 C1 C6 121.4(5) . .
C2 C1 C6 120.8(6) . .
C3 C2 C1 119.1(6) . .
C3 C2 C28 120.3(6) . .
C1 C2 C28 120.6(6) . .
C2 C3 C4 121.4(6) . .
C2 C3 H3 119.3 . .
C4 C3 H3 119.3 . .
C3 C4 C5 119.1(6) . .
C3 C4 S1 120.2(5) . .
C5 C4 S1 120.6(5) . .
C6 C5 C4 120.8(6) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C1 118.9(5) . .
C5 C6 C7 119.9(5) . .
C1 C6 C7 121.1(5) . .
C9 C7 C6 112.5(4) . .
C9 C7 H7A 109.1 . .
C6 C7 H7A 109.1 . .
C9 C7 H7B 109.1 . .
C6 C7 H7B 109.1 . .
H7A C7 H7B 107.8 . .
O15 C8 C13 122.5(5) . .
O15 C8 C9 115.6(5) . .
C13 C8 C9 121.9(5) . .
C10 C9 C8 118.5(5) . .
C10 C9 C7 119.5(5) . .
C8 C9 C7 121.9(5) . .
C11 C10 C9 120.1(5) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 120.8(5) . .
C10 C11 S2 117.8(4) . .
C12 C11 S2 121.4(4) . .
C13 C12 C11 120.1(5) . .
C13 C12 H12 120.0 . .
C11 C12 H12 120.0 . .
C8 C13 C12 118.4(5) . .
C8 C13 C14 123.2(5) . .
C12 C13 C14 118.3(5) . .
C16 C14 C13 111.6(4) . .
C16 C14 H14A 109.3 . .
C13 C14 H14A 109.3 . .
C16 C14 H14B 109.3 . .
C13 C14 H14B 109.3 . .
H14A C14 H14B 108.0 . .
O14 C15 C20 123.2(6) . .
O14 C15 C16 115.8(5) . .
C20 C15 C16 121.0(6) . .
C17 C16 C15 118.7(5) . .
C17 C16 C14 121.2(6) . .
C15 C16 C14 120.1(6) . .
C18 C17 C16 120.6(6) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C19 119.9(7) . .
C17 C18 S3 119.8(6) . .
C19 C18 S3 120.2(5) . .
C20 C19 C18 120.9(6) . .
C20 C19 H19 119.5 . .
C18 C19 H19 119.5 . .
C19 C20 C15 118.9(6) . .
C19 C20 C21 120.6(6) . .
C15 C20 C21 120.5(6) . .
C23 C21 C20 115.1(5) . .
C23 C21 H21A 108.5 . .
C20 C21 H21A 108.5 . .
C23 C21 H21B 108.5 . .
C20 C21 H21B 108.5 . .
H21A C21 H21B 107.5 . .
O13 C22 C23 116.0(5) . .
O13 C22 C27 121.7(6) . .
C23 C22 C27 122.4(5) . .
C24 C23 C22 117.4(5) . .
C24 C23 C21 120.9(5) . .
C22 C23 C21 121.7(5) . .
C25 C24 C23 121.5(6) . .
C25 C24 H24 119.2 . .
C23 C24 H24 119.2 . .
C24 C25 C26 119.6(5) . .
C24 C25 S4 120.7(4) . .
C26 C25 S4 119.5(4) . .
C27 C26 C25 121.9(5) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C22 117.1(5) . .
C26 C27 C28 120.7(6) . .
C22 C27 C28 122.2(6) . .
C27 C28 C2 111.7(5) . .
C27 C28 H28A 109.3 . .
C2 C28 H28A 109.3 . .
C27 C28 H28B 109.3 . .
C2 C28 H28B 109.3 . .
H28A C28 H28B 107.9 . .
N2 C29 N1 103.5(5) . .
N2 C29 H29 128.2 . .
N1 C29 H29 128.2 . .
N3 C30 N1 109.2(5) . .
N3 C30 H30 125.4 . .
N1 C30 H30 125.4 . .
N1 C31 C32 114.8(6) . .
N1 C31 H31A 108.6 . .
C32 C31 H31A 108.6 . .
N1 C31 H31B 108.6 . .
C32 C31 H31B 108.6 . .
H31A C31 H31B 107.6 . .
C31 C32 C33 109.4(8) . .
C31 C32 H32A 109.8 . .
C33 C32 H32A 109.8 . .
C31 C32 H32B 109.8 . .
C33 C32 H32B 109.8 . .
H32A C32 H32B 108.2 . .
C34 C33 C34' 79.8(14) . .
C34 C33 C32 121.0(11) . .
C34' C33 C32 123.7(12) . .
C33 C34 C35 115.7(14) . .
C33 C34 H34A 108.4 . .
C35 C34 H34A 108.4 . .
C33 C34 H34B 108.4 . .
C35 C34 H34B 108.4 . .
H34A C34 H34B 107.4 . .
N4' C35 C34 122.1(16) . .
N4' C35 N4 30.9(8) . .
C34 C35 N4 113.1(16) . .
N4' C35 C37' 52.5(6) . .
C34 C35 C37' 111.2(15) . .
N4 C35 C37' 22.8(7) . .
C33 C34' C35' 106.6(15) . .
C33 C34' H34C 110.4 . .
C35' C34' H34C 110.4 . .
C33 C34' H34D 110.4 . .
C35' C34' H34D 110.4 . .
H34C C34' H34D 108.6 . .
N4' C35' C34' 128.0(18) . .
N4' C35' N4 22.5(9) . .
C34' C35' N4 127.0(16) . .
C36' C36 N6 96.9(19) . .
C36' C36 N4' 90.1(16) . .
N6 C36 N4' 155(2) . .
C36' C36 N4 120(2) . .
N6 C36 N4 122.5(19) . .
N4' C36 N4 36.5(10) . .
C36' C36 N5' 148(2) . .
N6 C36 N5' 57.9(9) . .
N4' C36 N5' 105.5(15) . .
N4 C36 N5' 69.1(12) . .
C36' C36 C37' 141(2) . .
N6 C36 C37' 107.5(15) . .
N4' C36 C37' 55.8(9) . .
N4 C36 C37' 21.2(9) . .
N5' C36 C37' 50.4(7) . .
C37' C37 N4 28.9(14) . .
C37' C37 N5 98.6(17) . .
N4 C37 N5 92.8(16) . .
C37' C37 N5' 67.0(12) . .
N4 C37 N5' 74.0(11) . .
N5 C37 N5' 36.3(11) . .
N7 C38 N8 109.6(5) . .
N7 C38 H38 125.2 . .
N8 C38 H38 125.2 . .
N9 C39 N8 110.1(5) . .
N9 C39 H39 125.0 . .
N8 C39 H39 125.0 . .
C41' C40 C41 39.5(7) . .
C41' C40 N8 109.9(8) . .
C41 C40 N8 109.8(7) . .
C40 C41 C42 116.2(9) . .
C40 C41 H41A 108.2 . .
C42 C41 H41A 108.2 . .
C40 C41 H41B 108.2 . .
C42 C41 H41B 108.2 . .
H41A C41 H41B 107.4 . .
C43 C42 C41 109.8(8) . .
C43 C42 H42A 109.7 . .
C41 C42 H42A 109.7 . .
C43 C42 H42B 109.7 . .
C41 C42 H42B 109.7 . .
H42A C42 H42B 108.2 . .
C40 C41' C42' 114.4(10) . .
C40 C41' H41C 108.7 . .
C42' C41' H41C 108.7 . .
C40 C41' H41D 108.7 . .
C42' C41' H41D 108.7 . .
H41C C41' H41D 107.6 . .
C41' C42' C43 115.7(11) . .
C41' C42' H42C 108.4 . .
C43 C42' H42C 108.4 . .
C41' C42' H42D 108.4 . .
C43 C42' H42D 108.4 . .
H42C C42' H42D 107.4 . .
C42 C43 C42' 32.6(9) . .
C42 C43 C44 127.1(9) . .
C42' C43 C44 96.1(10) . .
C43 C44 N10 115.3(7) . .
C43 C44 H44A 108.4 . .
N10 C44 H44A 108.4 . .
C43 C44 H44B 108.4 . .
N10 C44 H44B 108.4 . .
H44A C44 H44B 107.5 . .
N10 C45 N12 111.6(6) . .
N10 C45 H45 124.2 . .
N12 C45 H45 124.2 . .
N11 C46 N10 102.9(7) . .
N11 C46 H46 128.6 . .
N10 C46 H46 128.6 . .
N13 C47 N15 112.1(5) . .
N13 C47 H47 123.9 . .
N15 C47 H47 123.9 . .
N14 C48 N15 112.0(5) . .
N14 C48 H48 124.0 . .
N15 C48 H48 124.0 . .
C30 N1 C29 108.7(5) . .
C30 N1 C31 131.0(6) . .
C29 N1 C31 120.1(5) . .
C29 N2 N3 113.8(5) . .
C30 N3 N2 104.7(5) . .
C30 N3 Cu2 125.5(4) . .
N2 N3 Cu2 129.8(4) . .
C37' N4 N4' 153(4) . .
C37' N4 C36 115(2) . .
N4' N4 C36 66.7(15) . .
C37' N4 C37 48(2) . .
N4' N4 C37 158(3) . .
C36 N4 C37 115.0(14) . .
C37' N4 C35 96.8(19) . .
N4' N4 C35 71.3(16) . .
C36 N4 C35 135.6(18) . .
C37 N4 C35 109.3(15) . .
C37' N4 N5' 55.1(10) . .
N4' N4 N5' 132.1(18) . .
C36 N4 N5' 65.5(11) . .
C37 N4 N5' 56.1(10) . .
C35 N4 N5' 151.6(15) . .
C37' N4 C36' 135(2) . .
N4' N4 C36' 51.2(10) . .
C36 N4 C36' 20.7(9) . .
C37 N4 C36' 123.3(12) . .
C35 N4 C36' 122.5(14) . .
N5' N4 C36' 83.0(7) . .
C37' N4 C35' 127.5(19) . .
N4' N4 C35' 40.5(13) . .
C36 N4 C35' 107.1(15) . .
C37 N4 C35' 133.6(14) . .
C35 N4 C35' 31.6(9) . .
N5' N4 C35' 170.0(16) . .
C36' N4 C35' 91.2(11) . .
N5' N5 C37 75.9(19) . .
N5' N5 N6 65.1(15) . .
C37 N5 N6 115.5(17) . .
N5' N5 C37' 48.2(12) . .
C37 N5 C37' 33.2(10) . .
N6 N5 C37' 84.8(11) . .
C38 N7 N9 107.1(5) . .
C38 N7 Cu2 126.8(4) . .
N9 N7 Cu2 125.1(3) . .
C38 N8 C39 106.4(5) . .
C38 N8 C40 124.7(5) . .
C39 N8 C40 128.9(5) . .
C39 N9 N7 106.8(4) . .
C39 N9 Cu1 131.8(4) . .
N7 N9 Cu1 121.2(3) . .
C45 N10 C46 109.5(7) . .
C45 N10 C44 128.0(7) . .
C46 N10 C44 122.5(7) . .
C46 N11 N12 115.4(7) . .
C45 N12 N11 100.7(6) . .
C45 N12 Cu3 125.3(5) . 3_757
N11 N12 Cu3 131.2(5) . 3_757
C47 N13 N14 106.6(4) . .
C47 N13 Cu2 126.9(4) . .
N14 N13 Cu2 126.5(3) . .
C48 N14 N13 105.5(4) . .
C48 N14 Cu1 131.9(4) . .
N13 N14 Cu1 122.5(3) . .
C47 N15 C48 103.8(4) . .
C47 N15 Cu3 125.2(4) . .
C48 N15 Cu3 130.9(4) . .
O1 O1' S1 54.3(14) . .
O1' O1 S1 96.6(18) . .
O1' O1 O3' 140.4(19) . .
S1 O1 O3' 49.5(6) . .
S1 O2 Cu3 146.8(3) . 3_847
O3 O3' S1 88.7(13) . .
O3 O3' O1 142.1(16) . .
S1 O3' O1 53.6(6) . .
O3' O3 S1 57.8(11) . .
O7 O7' S3 62.9(13) . .
O7' O7 S3 80.9(15) . .
O9 O9' S3 80(4) . .
O9' O9 S3 76(4) . .
S4 O12 Cu2 129.7(2) . .
O3' S1 O1 76.8(8) . .
O3' S1 O2 126.9(7) . .
O1 S1 O2 123.8(4) . .
O3' S1 O3 33.5(7) . .
O1 S1 O3 110.3(5) . .
O2 S1 O3 103.7(4) . .
O3' S1 O1' 103.7(11) . .
O1 S1 O1' 29.1(7) . .
O2 S1 O1' 98.1(8) . .
O3 S1 O1' 135.7(9) . .
O3' S1 C4 110.9(7) . .
O1 S1 C4 107.2(4) . .
O2 S1 C4 107.5(3) . .
O3 S1 C4 102.3(4) . .
O1' S1 C4 107.3(6) . .
O6 S2 O4 115.8(3) . .
O6 S2 O5 110.1(3) . .
O4 S2 O5 111.0(3) . .
O6 S2 C11 107.0(3) . .
O4 S2 C11 107.4(3) . .
O5 S2 C11 104.9(3) . .
O9' S3 O9 24.0(9) . .
O9' S3 O7 111.2(9) . .
O9 S3 O7 129.1(9) . .
O9' S3 O8 125.3(9) . .
O9 S3 O8 102.7(7) . .
O7 S3 O8 100.1(6) . .
O9' S3 O7' 83.8(11) . .
O9 S3 O7' 107.1(10) . .
O7 S3 O7' 36.2(7) . .
O8 S3 O7' 136.3(10) . .
O9' S3 C18 104.5(10) . .
O9 S3 C18 107.2(8) . .
O7 S3 C18 109.6(5) . .
O8 S3 C18 105.5(4) . .
O7' S3 C18 95.5(8) . .
O10 S4 O11 114.4(3) . .
O10 S4 O12 111.1(3) . .
O11 S4 O12 111.2(2) . .
O10 S4 C25 107.6(3) . .
O11 S4 C25 107.1(3) . .
O12 S4 C25 104.9(3) . .
C36 N6 N5' 79.5(11) . .
C36 N6 C36' 30.5(11) . .
N5' N6 C36' 108.0 . .
C36 N6 N5 93.8(14) . .
N5' N6 N5 34.8(9) . .
C36' N6 N5 111.2(11) . .
C36 N6 Cu3 151.1(12) . 4
N5' N6 Cu3 123.1(6) . 4
C36' N6 Cu3 128.2(6) . 4
N5 N6 Cu3 115.0(9) . 4
N5 N5' N6 80.1(16) . .
N5 N5' C37' 103.9(18) . .
N6 N5' C37' 108.0 . .
N5 N5' C37 67.8(19) . .
N6 N5' C37 119.2(12) . .
C37' N5' C37 41.6(9) . .
N5 N5' C36 97.5(18) . .
N6 N5' C36 42.6(7) . .
C37' N5' C36 66.1(7) . .
C37 N5' C36 91.2(11) . .
N5 N5' N4 95(2) . .
N6 N5' N4 85.8(6) . .
C37' N5' N4 22.8(6) . .
C37 N5' N4 49.9(11) . .
C36 N5' N4 45.4(8) . .
N4 C37' C37 104(3) . .
N4 C37' N4' 14(2) . .
C37 C37' N4' 117.7(18) . .
N4 C37' N5' 102.2(13) . .
C37 C37' N5' 71.4(12) . .
N4' C37' N5' 108.0 . .
N4 C37' C36 44.1(16) . .
C37 C37' C36 108.1(14) . .
N4' C37' C36 45.2(6) . .
N5' C37' C36 63.5(6) . .
N4 C37' C35 60.4(16) . .
C37 C37' C35 113.9(17) . .
N4' C37' C35 54.3(11) . .
N5' C37' C35 162.3(11) . .
C36 C37' C35 99.1(12) . .
N4 C37' N5 91.8(19) . .
C37 C37' N5 48.3(12) . .
N4' C37' N5 103.0(8) . .
N5' C37' N5 27.9(9) . .
C36 C37' N5 67.7(9) . .
C35 C37' N5 144.9(15) . .
N4 N4' C36 76.8(15) . .
N4 N4' C35' 117(2) . .
C36 N4' C35' 165(2) . .
N4 N4' C37' 12(2) . .
C36 N4' C37' 79.0(10) . .
C35' N4' C37' 113.4(15) . .
N4 N4' C36' 103.1(11) . .
C36 N4' C36' 30.8(10) . .
C35' N4' C36' 138.6(15) . .
C37' N4' C36' 108.0 . .
N4 N4' C35 77.8(18) . .
C36 N4' C35 150.8(18) . .
C35' N4' C35 40.2(10) . .
C37' N4' C35 73.2(13) . .
C36' N4' C35 178.3(13) . .
C36 C36' N4' 59.1(14) . .
C36 C36' N6 52.6(14) . .
N4' C36' N6 108.0 . .
C36 C36' N4 38.9(16) . .
N4' C36' N4 25.7(5) . .
N6 C36' N4 82.8(5) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N14 1.984(4) 3_757
Cu1 N14 1.984(4) .
Cu1 N9 2.069(4) 3_757
Cu1 N9 2.069(4) .
Cu1 O3W 2.399(4) 3_757
Cu1 O3W 2.399(4) .
Cu2 N13 1.968(4) .
Cu2 N3 1.976(4) .
Cu2 N7 1.997(5) .
Cu2 O12 2.043(4) .
Cu2 O1W 2.273(4) .
Cu3 N6 1.955(6) 4_556
Cu3 O2W 1.973(5) .
Cu3 N12 2.000(6) 3_757
Cu3 N15 2.005(4) .
Cu3 O2 2.414(5) 3_847
C1 O16 1.354(7) .
C1 C2 1.391(8) .
C1 C6 1.404(8) .
C2 C3 1.367(9) .
C2 C28 1.532(9) .
C3 C4 1.391(9) .
C3 H3 0.9300 .
C4 C5 1.395(8) .
C4 S1 1.753(7) .
C5 C6 1.374(8) .
C5 H5 0.9300 .
C6 C7 1.545(7) .
C7 C9 1.507(8) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 O15 1.367(7) .
C8 C13 1.385(8) .
C8 C9 1.398(7) .
C9 C10 1.397(7) .
C10 C11 1.370(8) .
C10 H10 0.9300 .
C11 C12 1.400(8) .
C11 S2 1.771(6) .
C12 C13 1.389(8) .
C12 H12 0.9300 .
C13 C14 1.541(8) .
C14 C16 1.522(8) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O14 1.346(7) .
C15 C20 1.400(8) .
C15 C16 1.406(9) .
C16 C17 1.390(9) .
C17 C18 1.389(9) .
C17 H17 0.9300 .
C18 C19 1.394(10) .
C18 S3 1.770(8) .
C19 C20 1.378(9) .
C19 H19 0.9300 .
C20 C21 1.520(9) .
C21 C23 1.504(8) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 O13 1.378(7) .
C22 C23 1.401(8) .
C22 C27 1.417(9) .
C23 C24 1.399(7) .
C24 C25 1.380(8) .
C24 H24 0.9300 .
C25 C26 1.389(8) .
C25 S4 1.761(6) .
C26 C27 1.385(8) .
C26 H26 0.9300 .
C27 C28 1.484(9) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 N2 1.302(7) .
C29 N1 1.356(8) .
C29 H29 0.9300 .
C30 N3 1.302(7) .
C30 N1 1.355(7) .
C30 H30 0.9300 .
C31 N1 1.446(8) .
C31 C32 1.469(10) .
C31 H31A 0.9700 .
C31 H31B 0.9700 .
C32 C33 1.519(8) .
C32 H32A 0.9700 .
C32 H32B 0.9700 .
C33 C34 1.417(10) .
C33 C34' 1.450(10) .
C34 C35 1.465(10) .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C35 N4' 1.45(2) .
C35 N4 1.50(2) .
C35 C37' 1.71(2) .
C34' C35' 1.472(10) .
C34' H34C 0.9700 .
C34' H34D 0.9700 .
C35' N4' 1.339(18) .
C35' N4 1.84(2) .
C36 C36' 0.73(2) .
C36 N6 1.136(17) .
C36 N4' 1.219(18) .
C36 N4 1.29(2) .
C36 N5' 1.65(2) .
C36 C37' 1.69(2) .
C37 C37' 1.02(2) .
C37 N4 1.35(3) .
C37 N5 1.40(2) .
C37 N5' 1.46(2) .
C38 N7 1.313(7) .
C38 N8 1.332(8) .
C38 H38 0.9300 .
C39 N9 1.304(7) .
C39 N8 1.336(8) .
C39 H39 0.9300 .
C40 C41' 1.462(9) .
C40 C41 1.498(9) .
C40 N8 1.504(8) .
C41 C42 1.513(9) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 C43 1.453(9) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
C41' C42' 1.467(10) .
C41' H41C 0.9700 .
C41' H41D 0.9700 .
C42' C43 1.468(10) .
C42' H42C 0.9700 .
C42' H42D 0.9700 .
C43 C44 1.508(8) .
C44 N10 1.512(10) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 N10 1.303(9) .
C45 N12 1.314(9) .
C45 H45 0.9300 .
C46 N11 1.281(11) .
C46 N10 1.340(9) .
C46 H46 0.9300 .
C47 N13 1.322(6) .
C47 N15 1.327(6) .
C47 H47 0.9300 .
C48 N14 1.331(6) .
C48 N15 1.336(7) .
C48 H48 0.9300 .
N2 N3 1.346(7) .
N4 C37' 0.670(18) .
N4 N4' 0.789(18) .
N4 N5' 1.693(15) .
N4 C36' 1.774(18) .
N5 N5' 0.89(3) .
N5 N6 1.54(2) .
N5 C37' 1.85(2) .
N7 N9 1.372(6) .
N11 N12 1.362(8) .
N12 Cu3 2.000(6) 3_757
N13 N14 1.361(6) .
O1' O1 0.82(2) .
O1' S1 1.682(19) .
O1 S1 1.375(9) .
O1 O3' 1.662(18) .
O2 S1 1.421(5) .
O2 Cu3 2.414(5) 3_847
O3' O3 0.848(14) .
O3' S1 1.298(13) .
O3 S1 1.534(9) .
O4 S2 1.447(5) .
O5 S2 1.474(5) .
O6 S2 1.427(5) .
O7' O7 0.95(2) .
O7' S3 1.60(2) .
O7 S3 1.438(10) .
O8 S3 1.473(8) .
O9' O9 0.59(2) .
O9' S3 1.41(2) .
O9 S3 1.423(18) .
O10 S4 1.439(4) .
O11 S4 1.461(5) .
O12 S4 1.470(4) .
O11W O13W 1.74(2) .
N6 N5' 1.4200 .
N6 C36' 1.4200 .
N6 Cu3 1.955(6) 4
N5' C37' 1.4200 .
C37' N4' 1.4200 .
N4' C36' 1.4200 .
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_4
O16 C1 C2 C3 -177.5(5) . .
C6 C1 C2 C3 -0.7(9) . .
O16 C1 C2 C28 5.1(8) . .
C6 C1 C2 C28 -178.0(5) . .
C1 C2 C3 C4 0.1(9) . .
C28 C2 C3 C4 177.4(6) . .
C2 C3 C4 C5 0.1(9) . .
C2 C3 C4 S1 177.5(5) . .
C3 C4 C5 C6 0.3(8) . .
S1 C4 C5 C6 -177.1(4) . .
C4 C5 C6 C1 -0.9(8) . .
C4 C5 C6 C7 -179.6(5) . .
O16 C1 C6 C5 177.8(5) . .
C2 C1 C6 C5 1.0(8) . .
O16 C1 C6 C7 -3.5(8) . .
C2 C1 C6 C7 179.7(5) . .
C5 C6 C7 C9 101.4(6) . .
C1 C6 C7 C9 -77.3(6) . .
O15 C8 C9 C10 -176.5(4) . .
C13 C8 C9 C10 2.5(7) . .
O15 C8 C9 C7 4.9(7) . .
C13 C8 C9 C7 -176.1(5) . .
C6 C7 C9 C10 -81.8(6) . .
C6 C7 C9 C8 96.8(6) . .
C8 C9 C10 C11 0.4(7) . .
C7 C9 C10 C11 179.0(5) . .
C9 C10 C11 C12 -0.7(8) . .
C9 C10 C11 S2 179.0(4) . .
C10 C11 C12 C13 -1.8(8) . .
S2 C11 C12 C13 178.4(4) . .
O15 C8 C13 C12 174.0(5) . .
C9 C8 C13 C12 -5.0(7) . .
O15 C8 C13 C14 -3.9(8) . .
C9 C8 C13 C14 177.2(5) . .
C11 C12 C13 C8 4.6(7) . .
C11 C12 C13 C14 -177.5(5) . .
C8 C13 C14 C16 -100.6(6) . .
C12 C13 C14 C16 81.6(7) . .
O14 C15 C16 C17 -178.5(5) . .
C20 C15 C16 C17 0.9(8) . .
O14 C15 C16 C14 1.1(7) . .
C20 C15 C16 C14 -179.5(5) . .
C13 C14 C16 C17 -103.2(6) . .
C13 C14 C16 C15 77.2(7) . .
C15 C16 C17 C18 0.1(8) . .
C14 C16 C17 C18 -179.5(5) . .
C16 C17 C18 C19 -0.4(9) . .
C16 C17 C18 S3 -177.2(5) . .
C17 C18 C19 C20 -0.4(9) . .
S3 C18 C19 C20 176.5(5) . .
C18 C19 C20 C15 1.4(8) . .
C18 C19 C20 C21 -178.2(5) . .
O14 C15 C20 C19 177.7(5) . .
C16 C15 C20 C19 -1.6(8) . .
O14 C15 C20 C21 -2.7(8) . .
C16 C15 C20 C21 177.9(5) . .
C19 C20 C21 C23 104.1(6) . .
C15 C20 C21 C23 -75.4(6) . .
O13 C22 C23 C24 -175.7(5) . .
C27 C22 C23 C24 3.2(8) . .
O13 C22 C23 C21 3.6(8) . .
C27 C22 C23 C21 -177.5(5) . .
C20 C21 C23 C24 -84.3(7) . .
C20 C21 C23 C22 96.4(7) . .
C22 C23 C24 C25 -1.6(8) . .
C21 C23 C24 C25 179.0(5) . .
C23 C24 C25 C26 -0.1(9) . .
C23 C24 C25 S4 174.2(4) . .
C24 C25 C26 C27 0.4(9) . .
S4 C25 C26 C27 -173.9(4) . .
C25 C26 C27 C22 1.0(8) . .
C25 C26 C27 C28 -179.4(6) . .
O13 C22 C27 C26 175.9(5) . .
C23 C22 C27 C26 -2.9(8) . .
O13 C22 C27 C28 -3.7(9) . .
C23 C22 C27 C28 177.5(5) . .
C26 C27 C28 C2 82.0(7) . .
C22 C27 C28 C2 -98.4(7) . .
C3 C2 C28 C27 -98.5(7) . .
C1 C2 C28 C27 78.8(8) . .
N1 C31 C32 C33 -165.3(8) . .
C31 C32 C33 C34 -65.1(17) . .
C31 C32 C33 C34' -163.9(17) . .
C34' C33 C34 C35 -43(2) . .
C32 C33 C34 C35 -166.7(14) . .
C33 C34 C35 N4' -36(3) . .
C33 C34 C35 N4 -69(2) . .
C33 C34 C35 C37' -94(2) . .
C34 C33 C34' C35' 40.7(19) . .
C32 C33 C34' C35' 161.3(15) . .
C33 C34' C35' N4' 55(3) . .
C33 C34' C35' N4 27(3) . .
C41' C40 C41 C42 33.5(11) . .
N8 C40 C41 C42 -64.0(12) . .
C40 C41 C42 C43 -164.9(10) . .
C41 C40 C41' C42' -23.4(15) . .
N8 C40 C41' C42' 74.0(17) . .
C40 C41' C42' C43 172.0(15) . .
C41 C42 C43 C42' -27.5(18) . .
C41 C42 C43 C44 -48.7(16) . .
C41' C42' C43 C42 45.3(14) . .
C41' C42' C43 C44 -151.5(19) . .
C42 C43 C44 N10 -53.1(13) . .
C42' C43 C44 N10 -64.4(13) . .
N3 C30 N1 C29 -1.3(7) . .
N3 C30 N1 C31 -176.9(6) . .
N2 C29 N1 C30 0.0(7) . .
N2 C29 N1 C31 176.1(6) . .
C32 C31 N1 C30 -124.6(8) . .
C32 C31 N1 C29 60.2(10) . .
N1 C29 N2 N3 1.4(8) . .
N1 C30 N3 N2 2.0(7) . .
N1 C30 N3 Cu2 -179.3(4) . .
C29 N2 N3 C30 -2.2(7) . .
C29 N2 N3 Cu2 179.2(4) . .
N13 Cu2 N3 C30 -93(6) . .
N7 Cu2 N3 C30 140.5(5) . .
O12 Cu2 N3 C30 -39.4(5) . .
O1W Cu2 N3 C30 48.2(5) . .
N13 Cu2 N3 N2 86(6) . .
N7 Cu2 N3 N2 -41.2(5) . .
O12 Cu2 N3 N2 138.9(5) . .
O1W Cu2 N3 N2 -133.5(5) . .
C36' C36 N4 C37' 171(3) . .
N6 C36 N4 C37' 49(4) . .
N4' C36 N4 C37' -151(5) . .
N5' C36 N4 C37' 26(3) . .
C36' C36 N4 N4' -38(3) . .
N6 C36 N4 N4' -160(2) . .
N5' C36 N4 N4' 176(2) . .
C37' C36 N4 N4' 151(5) . .
C36' C36 N4 C37 119(3) . .
N6 C36 N4 C37 -4(3) . .
N4' C36 N4 C37 156(3) . .
N5' C36 N4 C37 -27.3(15) . .
C37' C36 N4 C37 -53(3) . .
C36' C36 N4 C35 -58(4) . .
N6 C36 N4 C35 179.8(18) . .
N4' C36 N4 C35 -20.0(19) . .
N5' C36 N4 C35 156(3) . .
C37' C36 N4 C35 131(5) . .
C36' C36 N4 N5' 146(3) . .
N6 C36 N4 N5' 23.3(17) . .
N4' C36 N4 N5' -176(2) . .
C37' C36 N4 N5' -26(3) . .
N6 C36 N4 C36' -123(4) . .
N4' C36 N4 C36' 38(3) . .
N5' C36 N4 C36' -146(3) . .
C37' C36 N4 C36' -171(3) . .
C36' C36 N4 C35' -41(3) . .
N6 C36 N4 C35' -163.9(15) . .
N4' C36 N4 C35' -3.6(15) . .
N5' C36 N4 C35' 172.8(16) . .
C37' C36 N4 C35' 147(4) . .
N5 C37 N4 C37' -103(2) . .
N5' C37 N4 C37' -71(2) . .
C37' C37 N4 N4' -169(6) . .
N5 C37 N4 N4' 88(5) . .
N5' C37 N4 N4' 120(5) . .
C37' C37 N4 C36 101(3) . .
N5 C37 N4 C36 -1(2) . .
N5' C37 N4 C36 30.1(16) . .
C37' C37 N4 C35 -81(2) . .
N5 C37 N4 C35 176.0(16) . .
N5' C37 N4 C35 -152.6(16) . .
C37' C37 N4 N5' 71(2) . .
N5 C37 N4 N5' -31.4(11) . .
C37' C37 N4 C36' 123(2) . .
N5 C37 N4 C36' 20(2) . .
N5' C37 N4 C36' 51.9(16) . .
C37' C37 N4 C35' -106(3) . .
N5 C37 N4 C35' 151.8(19) . .
N5' C37 N4 C35' -177(2) . .
N4' C35 N4 C37' 156(5) . .
C34 C35 N4 C37' -90(3) . .
C34 C35 N4 N4' 114(3) . .
C37' C35 N4 N4' -156(5) . .
N4' C35 N4 C36 19.4(18) . .
C34 C35 N4 C36 134(2) . .
C37' C35 N4 C36 -136(5) . .
N4' C35 N4 C37 -157(3) . .
C34 C35 N4 C37 -43(2) . .
C37' C35 N4 C37 47(3) . .
N4' C35 N4 N5' 149(5) . .
C34 C35 N4 N5' -96(4) . .
C37' C35 N4 N5' -6.2(14) . .
N4' C35 N4 C36' -1.4(11) . .
C34 C35 N4 C36' 113.0(19) . .
C37' C35 N4 C36' -157(4) . .
N4' C35 N4 C35' -12(2) . .
C34 C35 N4 C35' 103(2) . .
C37' C35 N4 C35' -167(3) . .
N4' C35' N4 C37' 147(6) . .
C34' C35' N4 C37' -112(4) . .
C34' C35' N4 N4' 101(3) . .
N4' C35' N4 C36 5(2) . .
C34' C35' N4 C36 106(2) . .
N4' C35' N4 C37 -149(4) . .
C34' C35' N4 C37 -48(3) . .
N4' C35' N4 C35 163(3) . .
C34' C35' N4 C35 -96(3) . .
N4' C35' N4 N5' 46(7) . .
C34' C35' N4 N5' 147(7) . .
N4' C35' N4 C36' -8(2) . .
C34' C35' N4 C36' 93(2) . .
C37' C37 N5 N5' 29.3(19) . .
N4 C37 N5 N5' 57.8(17) . .
C37' C37 N5 N6 -24(2) . .
N4 C37 N5 N6 4.7(19) . .
N5' C37 N5 N6 -53.1(14) . .
N4 C37 N5 C37' 28.5(15) . .
N5' C37 N5 C37' -29.3(19) . .
N8 C38 N7 N9 1.4(6) . .
N8 C38 N7 Cu2 -167.8(4) . .
N13 Cu2 N7 C38 124.4(5) . .
N3 Cu2 N7 C38 -57.2(5) . .
O12 Cu2 N7 C38 122(4) . .
O1W Cu2 N7 C38 34.2(5) . .
N13 Cu2 N7 N9 -42.9(4) . .
N3 Cu2 N7 N9 135.5(4) . .
O12 Cu2 N7 N9 -46(5) . .
O1W Cu2 N7 N9 -133.1(4) . .
N7 C38 N8 C39 -1.3(7) . .
N7 C38 N8 C40 178.6(6) . .
N9 C39 N8 C38 0.7(7) . .
N9 C39 N8 C40 -179.1(6) . .
C41' C40 N8 C38 77.5(10) . .
C41 C40 N8 C38 119.6(8) . .
C41' C40 N8 C39 -102.7(9) . .
C41 C40 N8 C39 -60.5(10) . .
N8 C39 N9 N7 0.1(7) . .
N8 C39 N9 Cu1 175.2(4) . .
C38 N7 N9 C39 -0.9(6) . .
Cu2 N7 N9 C39 168.5(4) . .
C38 N7 N9 Cu1 -176.6(4) . .
Cu2 N7 N9 Cu1 -7.2(6) . .
N14 Cu1 N9 C39 57.6(6) 3_757 .
N14 Cu1 N9 C39 -122.4(6) . .
N9 Cu1 N9 C39 -177(100) 3_757 .
O3W Cu1 N9 C39 -27.4(6) 3_757 .
O3W Cu1 N9 C39 152.6(6) . .
N14 Cu1 N9 N7 -127.9(4) 3_757 .
N14 Cu1 N9 N7 52.1(4) . .
N9 Cu1 N9 N7 -2(100) 3_757 .
O3W Cu1 N9 N7 147.2(4) 3_757 .
O3W Cu1 N9 N7 -32.8(4) . .
N12 C45 N10 C46 -1.9(9) . .
N12 C45 N10 C44 176.1(7) . .
N11 C46 N10 C45 1.8(10) . .
N11 C46 N10 C44 -176.3(8) . .
C43 C44 N10 C45 -57.8(11) . .
C43 C44 N10 C46 120.0(9) . .
N10 C46 N11 N12 -1.2(11) . .
N10 C45 N12 N11 1.1(8) . .
N10 C45 N12 Cu3 -161.5(5) . 3_757
C46 N11 N12 C45 0.1(10) . .
C46 N11 N12 Cu3 161.2(7) . 3_757
N15 C47 N13 N14 -0.3(6) . .
N15 C47 N13 Cu2 -178.1(4) . .
N3 Cu2 N13 C47 103(5) . .
N7 Cu2 N13 C47 -130.5(5) . .
O12 Cu2 N13 C47 49.4(5) . .
O1W Cu2 N13 C47 -38.1(5) . .
N3 Cu2 N13 N14 -75(6) . .
N7 Cu2 N13 N14 52.2(4) . .
O12 Cu2 N13 N14 -127.9(4) . .
O1W Cu2 N13 N14 144.5(4) . .
N15 C48 N14 N13 0.2(6) . .
N15 C48 N14 Cu1 -175.2(4) . .
C47 N13 N14 C48 0.0(5) . .
Cu2 N13 N14 C48 177.8(4) . .
C47 N13 N14 Cu1 176.0(4) . .
Cu2 N13 N14 Cu1 -6.2(6) . .
N14 Cu1 N14 C48 -95(100) 3_757 .
N9 Cu1 N14 C48 -50.5(5) 3_757 .
N9 Cu1 N14 C48 129.5(5) . .
O3W Cu1 N14 C48 35.1(5) 3_757 .
O3W Cu1 N14 C48 -144.9(5) . .
N14 Cu1 N14 N13 90(100) 3_757 .
N9 Cu1 N14 N13 134.7(4) 3_757 .
N9 Cu1 N14 N13 -45.3(4) . .
O3W Cu1 N14 N13 -139.7(4) 3_757 .
O3W Cu1 N14 N13 40.3(4) . .
N13 C47 N15 C48 0.4(6) . .
N13 C47 N15 Cu3 176.7(4) . .
N14 C48 N15 C47 -0.4(6) . .
N14 C48 N15 Cu3 -176.4(3) . .
N6 Cu3 N15 C47 37(7) 4_556 .
O2W Cu3 N15 C47 92.8(5) . .
N12 Cu3 N15 C47 -91.1(5) 3_757 .
O2 Cu3 N15 C47 1.0(4) 3_847 .
N6 Cu3 N15 C48 -148(6) 4_556 .
O2W Cu3 N15 C48 -92.0(5) . .
N12 Cu3 N15 C48 84.1(5) 3_757 .
O2 Cu3 N15 C48 176.3(5) 3_847 .
S1 O1' O1 O3' -28(2) . .
O1' O1 O3' O3 31(4) . .
S1 O1 O3' O3 -7(2) . .
O1' O1 O3' S1 37(3) . .
O1 O3' O3 S1 5.4(19) . .
N13 Cu2 O12 S4 93.1(3) . .
N3 Cu2 O12 S4 -85.3(3) . .
N7 Cu2 O12 S4 96(4) . .
O1W Cu2 O12 S4 -176.5(3) . .
O3 O3' S1 O1 175.9(15) . .
O3 O3' S1 O2 53.3(17) . .
O1 O3' S1 O2 -122.6(7) . .
O1 O3' S1 O3 -175.9(15) . .
O3 O3' S1 O1' 164.6(13) . .
O1 O3' S1 O1' -11.2(8) . .
O3 O3' S1 C4 -80.4(14) . .
O1 O3' S1 C4 103.7(5) . .
O1' O1 S1 O3' -157.1(18) . .
O1' O1 S1 O2 -31.2(17) . .
O3' O1 S1 O2 125.9(8) . .
O1' O1 S1 O3 -154.7(15) . .
O3' O1 S1 O3 2.4(9) . .
O3' O1 S1 O1' 157.1(18) . .
O1' O1 S1 C4 94.7(16) . .
O3' O1 S1 C4 -108.2(8) . .
Cu3 O2 S1 O3' 154.8(10) 3_847 .
Cu3 O2 S1 O1 55.5(8) 3_847 .
Cu3 O2 S1 O3 -178.1(6) 3_847 .
Cu3 O2 S1 O1' 40.8(9) 3_847 .
Cu3 O2 S1 C4 -70.3(6) 3_847 .
O3' O3 S1 O1 -4.3(16) . .
O3' O3 S1 O2 -138.7(14) . .
O3' O3 S1 O1' -21.6(19) . .
O3' O3 S1 C4 109.5(15) . .
O1 O1' S1 O3' 23.0(17) . .
O1 O1' S1 O2 154.2(14) . .
O1 O1' S1 O3 35(2) . .
O1 O1' S1 C4 -94.5(15) . .
C3 C4 S1 O3' 78.3(9) . .
C5 C4 S1 O3' -104.4(9) . .
C3 C4 S1 O1 160.4(6) . .
C5 C4 S1 O1 -22.2(6) . .
C3 C4 S1 O2 -64.4(5) . .
C5 C4 S1 O2 112.9(5) . .
C3 C4 S1 O3 44.4(6) . .
C5 C4 S1 O3 -138.3(6) . .
C3 C4 S1 O1' -169.0(9) . .
C5 C4 S1 O1' 8.3(10) . .
C10 C11 S2 O6 171.1(4) . .
C12 C11 S2 O6 -9.2(5) . .
C10 C11 S2 O4 -64.0(5) . .
C12 C11 S2 O4 115.7(5) . .
C10 C11 S2 O5 54.1(5) . .
C12 C11 S2 O5 -126.1(5) . .
O9 O9' S3 O7 142(3) . .
O9 O9' S3 O8 22(4) . .
O9 O9' S3 O7' 166(4) . .
O9 O9' S3 C18 -100(4) . .
O9' O9 S3 O7 -47(4) . .
O9' O9 S3 O8 -162(4) . .
O9' O9 S3 O7' -14(4) . .
O9' O9 S3 C18 87(4) . .
O7' O7 S3 O9' 43.4(18) . .
O7' O7 S3 O9 62.1(18) . .
O7' O7 S3 O8 177.8(14) . .
O7' O7 S3 C18 -71.7(15) . .
O7 O7' S3 O9' -139.9(17) . .
O7 O7' S3 O9 -134.1(14) . .
O7 O7' S3 O8 -3(2) . .
O7 O7' S3 C18 116.0(13) . .
C17 C18 S3 O9' -131.7(9) . .
C19 C18 S3 O9' 51.4(9) . .
C17 C18 S3 O9 -156.6(8) . .
C19 C18 S3 O9 26.6(9) . .
C17 C18 S3 O7 -12.5(8) . .
C19 C18 S3 O7 170.7(7) . .
C17 C18 S3 O8 94.5(7) . .
C19 C18 S3 O8 -82.4(7) . .
C17 C18 S3 O7' -46.7(9) . .
C19 C18 S3 O7' 136.4(10) . .
Cu2 O12 S4 O10 -156.8(3) . .
Cu2 O12 S4 O11 -28.2(4) . .
Cu2 O12 S4 C25 87.2(3) . .
C24 C25 S4 O10 149.0(5) . .
C26 C25 S4 O10 -36.8(6) . .
C24 C25 S4 O11 25.5(6) . .
C26 C25 S4 O11 -160.2(5) . .
C24 C25 S4 O12 -92.7(5) . .
C26 C25 S4 O12 81.6(5) . .
C36' C36 N6 N5' -159(2) . .
N4' C36 N6 N5' -54(4) . .
N4 C36 N6 N5' -25.9(19) . .
C37' C36 N6 N5' -9.3(8) . .
N4' C36 N6 C36' 105(5) . .
N4 C36 N6 C36' 133(3) . .
N5' C36 N6 C36' 159(2) . .
C37' C36 N6 C36' 150(3) . .
C36' C36 N6 N5 -127(2) . .
N4' C36 N6 N5 -22(4) . .
N4 C36 N6 N5 6(2) . .
N5' C36 N6 N5 31.9(10) . .
C37' C36 N6 N5 22.5(14) . .
C36' C36 N6 Cu3 57(3) . 4
N4' C36 N6 Cu3 161(3) . 4
N4 C36 N6 Cu3 -170.5(13) . 4
N5' C36 N6 Cu3 -145(2) . 4
C37' C36 N6 Cu3 -154.0(15) . 4
N5' N5 N6 C36 -65.5(18) . .
C37 N5 N6 C36 -6.7(19) . .
C37' N5 N6 C36 -19.5(12) . .
C37 N5 N6 N5' 58.7(18) . .
C37' N5 N6 N5' 45.9(10) . .
N5' N5 N6 C36' -91.3(16) . .
C37 N5 N6 C36' -32.5(18) . .
C37' N5 N6 C36' -45.3(11) . .
N5' N5 N6 Cu3 112.7(15) . 4
C37 N5 N6 Cu3 171.4(13) . 4
C37' N5 N6 Cu3 158.6(8) . 4
C37 N5 N5' N6 -127.3(12) . .
C37' N5 N5' N6 -106.3(4) . .
C37 N5 N5' C37' -21.1(13) . .
N6 N5 N5' C37' 106.3(4) . .
N6 N5 N5' C37 127.3(12) . .
C37' N5 N5' C37 21.1(13) . .
C37 N5 N5' C36 -88.2(13) . .
N6 N5 N5' C36 39.1(8) . .
C37' N5 N5' C36 -67.2(8) . .
C37 N5 N5' N4 -42.5(13) . .
N6 N5 N5' N4 84.8(7) . .
C37' N5 N5' N4 -21.5(7) . .
C36 N6 N5' N5 112.6(19) . .
C36' N6 N5' N5 101.5(18) . .
Cu3 N6 N5' N5 -86.9(19) 4 .
C36 N6 N5' C37' 11.1(10) . .
C36' N6 N5' C37' 0.0 . .
N5 N6 N5' C37' -101.5(18) . .
Cu3 N6 N5' C37' 171.6(7) 4 .
C36 N6 N5' C37 55.1(15) . .
C36' N6 N5' C37 44.0(11) . .
N5 N6 N5' C37 -58(2) . .
Cu3 N6 N5' C37 -144.4(11) 4 .
C36' N6 N5' C36 -11.1(10) . .
N5 N6 N5' C36 -112.6(19) . .
Cu3 N6 N5' C36 160.5(12) 4 .
C36 N6 N5' N4 16.4(13) . .
C36' N6 N5' N4 5.2(10) . .
N5 N6 N5' N4 -96(2) . .
Cu3 N6 N5' N4 176.9(8) 4 .
C37' C37 N5' N5 -148(2) . .
N4 C37 N5' N5 -118(2) . .
C37' C37 N5' N6 -84.5(16) . .
N4 C37 N5' N6 -54.6(13) . .
N5 C37 N5' N6 63.8(19) . .
N4 C37 N5' C37' 29.8(13) . .
N5 C37 N5' C37' 148(2) . .
C37' C37 N5' C36 -50.7(15) . .
N4 C37 N5' C36 -20.9(11) . .
N5 C37 N5' C36 97.6(18) . .
C37' C37 N5' N4 -29.8(13) . .
N5 C37 N5' N4 118(2) . .
C36' C36 N5' N5 -24(4) . .
N6 C36 N5' N5 -66.5(18) . .
N4' C36 N5' N5 92(2) . .
N4 C36 N5' N5 90(2) . .
C37' C36 N5' N5 101.9(17) . .
C36' C36 N5' N6 42(4) . .
N4' C36 N5' N6 159.0(19) . .
N4 C36 N5' N6 156.8(18) . .
C37' C36 N5' N6 168.4(11) . .
C36' C36 N5' C37' -126(4) . .
N6 C36 N5' C37' -168.4(10) . .
N4' C36 N5' C37' -9.5(8) . .
N4 C36 N5' C37' -11.7(14) . .
C36' C36 N5' C37 -92(4) . .
N6 C36 N5' C37 -134.3(14) . .
N4' C36 N5' C37 24.7(15) . .
N4 C36 N5' C37 22.5(12) . .
C37' C36 N5' C37 34.2(11) . .
C36' C36 N5' N4 -114(5) . .
N6 C36 N5' N4 -156.8(18) . .
N4' C36 N5' N4 2.2(15) . .
C37' C36 N5' N4 11.7(14) . .
C37' N4 N5' N5 113(3) . .
N4' N4 N5' N5 -100(4) . .
C36 N4 N5' N5 -95.1(19) . .
C37 N4 N5' N5 54.9(19) . .
C35 N4 N5' N5 121(4) . .
C36' N4 N5' N5 -83.6(17) . .
C35' N4 N5' N5 -139(8) . .
C37' N4 N5' N6 -167(2) . .
N4' N4 N5' N6 -20(4) . .
C36 N4 N5' N6 -15.5(12) . .
C37 N4 N5' N6 134.5(13) . .
C35 N4 N5' N6 -160(3) . .
C36' N4 N5' N6 -4.0(8) . .
C35' N4 N5' N6 -59(8) . .
N4' N4 N5' C37' 147(6) . .
C36 N4 N5' C37' 151(3) . .
C37 N4 N5' C37' -59(3) . .
C35 N4 N5' C37' 7.5(18) . .
C36' N4 N5' C37' 163(3) . .
C35' N4 N5' C37' 108(9) . .
C37' N4 N5' C37 59(3) . .
N4' N4 N5' C37 -154(4) . .
C36 N4 N5' C37 -150.0(15) . .
C35 N4 N5' C37 66(4) . .
C36' N4 N5' C37 -138.5(15) . .
C35' N4 N5' C37 167(8) . .
C37' N4 N5' C36 -151(3) . .
N4' N4 N5' C36 -4(3) . .
C37 N4 N5' C36 150.0(15) . .
C35 N4 N5' C36 -144(4) . .
C36' N4 N5' C36 11.5(9) . .
C35' N4 N5' C36 -43(7) . .
N4' N4 C37' C37 171(6) . .
C36 N4 C37' C37 -102(3) . .
C35 N4 C37' C37 110.0(14) . .
N5' N4 C37' C37 -73.6(13) . .
C36' N4 C37' C37 -98(4) . .
C35' N4 C37' C37 118(3) . .
C36 N4 C37' N4' 87(7) . .
C37 N4 C37' N4' -171(6) . .
C35 N4 C37' N4' -61(6) . .
N5' N4 C37' N4' 116(6) . .
C36' N4 C37' N4' 91(8) . .
C35' N4 C37' N4' -52(5) . .
N4' N4 C37' N5' -116(6) . .
C36 N4 C37' N5' -29(3) . .
C37 N4 C37' N5' 73.6(13) . .
C35 N4 C37' N5' -176.4(8) . .
C36' N4 C37' N5' -24(4) . .
C35' N4 C37' N5' -168(2) . .
N4' N4 C37' C36 -87(7) . .
C37 N4 C37' C36 102(3) . .
C35 N4 C37' C36 -148(3) . .
N5' N4 C37' C36 29(3) . .
C36' N4 C37' C36 4.3(17) . .
C35' N4 C37' C36 -139(5) . .
N4' N4 C37' C35 61(6) . .
C36 N4 C37' C35 148(3) . .
C37 N4 C37' C35 -110.0(14) . .
N5' N4 C37' C35 176.4(8) . .
C36' N4 C37' C35 152(4) . .
C35' N4 C37' C35 8(2) . .
N4' N4 C37' N5 -142(6) . .
C36 N4 C37' N5 -55(3) . .
C37 N4 C37' N5 47.4(13) . .
C35 N4 C37' N5 157.4(12) . .
N5' N4 C37' N5 -26.2(9) . .
C36' N4 C37' N5 -50(4) . .
C35' N4 C37' N5 166(3) . .
N5 C37 C37' N4 80(2) . .
N5' C37 C37' N4 98.5(17) . .
N4 C37 C37' N4' 2.5(14) . .
N5 C37 C37' N4' 82.7(17) . .
N5' C37 C37' N4' 101.1(9) . .
N4 C37 C37' N5' -98.5(17) . .
N5 C37 C37' N5' -18.4(11) . .
N4 C37 C37' C36 -45.7(15) . .
N5 C37 C37' C36 34.4(19) . .
N5' C37 C37' C36 52.8(12) . .
N4 C37 C37' C35 63(2) . .
N5 C37 C37' C35 143.5(15) . .
N5' C37 C37' C35 161.8(12) . .
N4 C37 C37' N5 -80(2) . .
N5' C37 C37' N5 18.4(11) . .
N5 N5' C37' N4 -70(3) . .
N6 N5' C37' N4 14(3) . .
C37 N5' C37' N4 -100(4) . .
C36 N5' C37' N4 22(3) . .
N5 N5' C37' C37 30(2) . .
N6 N5' C37' C37 114.0(18) . .
C36 N5' C37' C37 122.2(18) . .
N4 N5' C37' C37 100(4) . .
N5 N5' C37' N4' -83.9(17) . .
N6 N5' C37' N4' 0.0 . .
C37 N5' C37' N4' -114.0(18) . .
C36 N5' C37' N4' 8.2(7) . .
N4 N5' C37' N4' -14(3) . .
N5 N5' C37' C36 -92.1(18) . .
N6 N5' C37' C36 -8.2(7) . .
C37 N5' C37' C36 -122.2(18) . .
N4 N5' C37' C36 -22(2) . .
N5 N5' C37' C35 -81(4) . .
N6 N5' C37' C35 3(3) . .
C37 N5' C37' C35 -111(4) . .
C36 N5' C37' C35 12(3) . .
N4 N5' C37' C35 -10(2) . .
N6 N5' C37' N5 83.9(17) . .
C37 N5' C37' N5 -30(2) . .
C36 N5' C37' N5 92.1(18) . .
N4 N5' C37' N5 70(3) . .
C36' C36 C37' N4 -12(4) . .
N6 C36 C37' N4 -138(3) . .
N4' C36 C37' N4 20(3) . .
N5' C36 C37' N4 -149(3) . .
C36' C36 C37' C37 79(4) . .
N6 C36 C37' C37 -47(2) . .
N4' C36 C37' C37 111(2) . .
N4 C36 C37' C37 91(4) . .
N5' C36 C37' C37 -57.5(18) . .
C36' C36 C37' N4' -32(3) . .
N6 C36 C37' N4' -158.7(19) . .
N4 C36 C37' N4' -20(3) . .
N5' C36 C37' N4' -169.0(10) . .
C36' C36 C37' N5' 137(3) . .
N6 C36 C37' N5' 10.3(9) . .
N4' C36 C37' N5' 169.0(10) . .
N4 C36 C37' N5' 149(3) . .
C36' C36 C37' C35 -40(3) . .
N6 C36 C37' C35 -166.2(14) . .
N4' C36 C37' C35 -7.5(13) . .
N4 C36 C37' C35 -28(3) . .
N5' C36 C37' C35 -176.4(10) . .
C36' C36 C37' N5 106(4) . .
N6 C36 C37' N5 -20.1(13) . .
N4' C36 C37' N5 138.6(14) . .
N4 C36 C37' N5 118(4) . .
N5' C36 C37' N5 -30.4(10) . .
N4' C35 C37' N4 -15(3) . .
C34 C35 C37' N4 99(3) . .
N4' C35 C37' C37 -107.9(17) . .
C34 C35 C37' C37 7(2) . .
N4 C35 C37' C37 -92(4) . .
C34 C35 C37' N4' 114.9(17) . .
N4 C35 C37' N4' 15(3) . .
N4' C35 C37' N5' -4(4) . .
C34 C35 C37' N5' 111(3) . .
N4 C35 C37' N5' 12(3) . .
N4' C35 C37' C36 6.5(11) . .
C34 C35 C37' C36 121.4(16) . .
N4 C35 C37' C36 22(2) . .
N4' C35 C37' N5 -57(2) . .
C34 C35 C37' N5 57(3) . .
N4 C35 C37' N5 -42(3) . .
N5' N5 C37' N4 113(3) . .
C37 N5 C37' N4 -107(4) . .
N6 N5 C37' N4 52(3) . .
N5' N5 C37' C37 -140(3) . .
N6 N5 C37' C37 159(2) . .
N5' N5 C37' N4' 103.9(15) . .
C37 N5 C37' N4' -116(2) . .
N6 N5 C37' N4' 42.9(12) . .
C37 N5 C37' N5' 140(3) . .
N6 N5 C37' N5' -61.0(13) . .
N5' N5 C37' C36 75.1(16) . .
C37 N5 C37' C36 -144(2) . .
N6 N5 C37' C36 14.1(9) . .
N5' N5 C37' C35 148.5(19) . .
C37 N5 C37' C35 -71(3) . .
N6 N5 C37' C35 88(2) . .
C37' N4 N4' C36 99(6) . .
C37 N4 N4' C36 -99(5) . .
C35 N4 N4' C36 165.4(12) . .
N5' N4 N4' C36 4(3) . .
C36' N4 N4' C36 -16.1(12) . .
C35' N4 N4' C36 175(2) . .
C37' N4 N4' C35' -76(7) . .
C36 N4 N4' C35' -175(2) . .
C37 N4 N4' C35' 86(5) . .
C35 N4 N4' C35' -9.3(19) . .
N5' N4 N4' C35' -170.3(18) . .
C36' N4 N4' C35' 169(3) . .
C36 N4 N4' C37' -99(6) . .
C37 N4 N4' C37' 162(10) . .
C35 N4 N4' C37' 66(6) . .
N5' N4 N4' C37' -95(8) . .
C36' N4 N4' C37' -115(6) . .
C35' N4 N4' C37' 76(7) . .
C37' N4 N4' C36' 115(6) . .
C36 N4 N4' C36' 16.1(12) . .
C37 N4 N4' C36' -83(5) . .
C35 N4 N4' C36' -178.5(12) . .
N5' N4 N4' C36' 20(4) . .
C35' N4 N4' C36' -169(3) . .
C37' N4 N4' C35 -66(6) . .
C36 N4 N4' C35 -165.4(12) . .
C37 N4 N4' C35 95(5) . .
N5' N4 N4' C35 -161(3) . .
C36' N4 N4' C35 178.5(12) . .
C35' N4 N4' C35 9.3(19) . .
C36' C36 N4' N4 148(3) . .
N6 C36 N4' N4 42(5) . .
N5' C36 N4' N4 -3(2) . .
C37' C36 N4' N4 -12(2) . .
C36' C36 N4' C35' -51(7) . .
N6 C36 N4' C35' -157(5) . .
N4 C36 N4' C35' 161(8) . .
N5' C36 N4' C35' 157(6) . .
C37' C36 N4' C35' 149(7) . .
C36' C36 N4' C37' 160.4(18) . .
N6 C36 N4' C37' 54(4) . .
N4 C36 N4' C37' 12(2) . .
N5' C36 N4' C37' 8.8(8) . .
N6 C36 N4' C36' -106(5) . .
N4 C36 N4' C36' -148(3) . .
N5' C36 N4' C36' -152(2) . .
C37' C36 N4' C36' -160.4(18) . .
C36' C36 N4' C35 179(2) . .
N6 C36 N4' C35 72(5) . .
N4 C36 N4' C35 30(3) . .
N5' C36 N4' C35 27(4) . .
C37' C36 N4' C35 18(3) . .
C34' C35' N4' N4 -96(3) . .
C34' C35' N4' C36 105(7) . .
N4 C35' N4' C36 -159(8) . .
C34' C35' N4' C37' -109(2) . .
N4 C35' N4' C37' -13(2) . .
C34' C35' N4' C36' 68(3) . .
N4 C35' N4' C36' 164(4) . .
C34' C35' N4' C35 -110(3) . .
N4 C35' N4' C35 -14(3) . .
C37 C37' N4' N4 -10(6) . .
N5' C37' N4' N4 68(6) . .
C36 C37' N4' N4 78(6) . .
C35 C37' N4' N4 -111(7) . .
N5 C37' N4' N4 39(6) . .
N4 C37' N4' C36 -78(6) . .
C37 C37' N4' C36 -88.4(16) . .
N5' C37' N4' C36 -10.4(9) . .
C35 C37' N4' C36 170.9(16) . .
N5 C37' N4' C36 -38.9(14) . .
N4 C37' N4' C35' 110(7) . .
C37 C37' N4' C35' 99.8(17) . .
N5' C37' N4' C35' 177.9(13) . .
C36 C37' N4' C35' -171.8(18) . .
C35 C37' N4' C35' -0.9(13) . .
N5 C37' N4' C35' 149.3(15) . .
N4 C37' N4' C36' -68(6) . .
C37 C37' N4' C36' -78.0(13) . .
N5' C37' N4' C36' 0.0 . .
C36 C37' N4' C36' 10.4(9) . .
C35 C37' N4' C36' -178.7(11) . .
N5 C37' N4' C36' -28.6(9) . .
N4 C37' N4' C35 111(7) . .
C37 C37' N4' C35 100.7(16) . .
N5' C37' N4' C35 178.7(11) . .
C36 C37' N4' C35 -170.9(16) . .
N5 C37' N4' C35 150.2(15) . .
C34 C35 N4' N4 -82(3) . .
C37' C35 N4' N4 12(2) . .
C34 C35 N4' C36 -112(3) . .
N4 C35 N4' C36 -30(3) . .
C37' C35 N4' C36 -19(3) . .
C34 C35 N4' C35' 86(2) . .
N4 C35 N4' C35' 167(3) . .
C37' C35 N4' C35' 178.8(18) . .
C34 C35 N4' C37' -93(2) . .
N4 C35 N4' C37' -12(2) . .
C34 C35 N4' C36' 42(46) . .
N4 C35 N4' C36' 124(45) . .
C37' C35 N4' C36' 135(45) . .
N6 C36 C36' N4' 156(2) . .
N4 C36 C36' N4' 21.3(16) . .
N5' C36 C36' N4' 120(5) . .
C37' C36 C36' N4' 26(2) . .
N4' C36 C36' N6 -156(2) . .
N4 C36 C36' N6 -134(3) . .
N5' C36 C36' N6 -35(3) . .
C37' C36 C36' N6 -129(4) . .
N6 C36 C36' N4 134(3) . .
N4' C36 C36' N4 -21.3(16) . .
N5' C36 C36' N4 99(5) . .
C37' C36 C36' N4 5.0(17) . .
N4 N4' C36' C36 -32(3) . .
C35' N4' C36' C36 163(3) . .
C37' N4' C36' C36 -20.2(19) . .
C35 N4' C36' C36 -155(45) . .
N4 N4' C36' N6 -12(2) . .
C36 N4' C36' N6 20.2(19) . .
C35' N4' C36' N6 -177.0(18) . .
C37' N4' C36' N6 0.0 . .
C35 N4' C36' N6 -135(45) . .
C36 N4' C36' N4 32(3) . .
C35' N4' C36' N4 -165(3) . .
C37' N4' C36' N4 12(2) . .
C35 N4' C36' N4 -123(46) . .
N5' N6 C36' C36 22(2) . .
N5 N6 C36' C36 59(2) . .
Cu3 N6 C36' C36 -149(2) 4 .
C36 N6 C36' N4' -22(2) . .
N5' N6 C36' N4' 0.0 . .
N5 N6 C36' N4' 36.8(10) . .
Cu3 N6 C36' N4' -171.1(7) 4 .
C36 N6 C36' N4 -27(2) . .
N5' N6 C36' N4 -5.0(10) . .
N5 N6 C36' N4 31.8(12) . .
Cu3 N6 C36' N4 -176.1(8) 4 .
C37' N4 C36' C36 -11(4) . .
N4' N4 C36' C36 134(4) . .
C37 N4 C36' C36 -72(3) . .
C35 N4 C36' C36 136(3) . .
N5' N4 C36' C36 -31(2) . .
C35' N4 C36' C36 141(3) . .
C37' N4 C36' N4' -145(6) . .
C36 N4 C36' N4' -134(4) . .
C37 N4 C36' N4' 154(3) . .
C35 N4 C36' N4' 1.6(13) . .
N5' N4 C36' N4' -165(3) . .
C35' N4 C36' N4' 7.0(16) . .
C37' N4 C36' N6 24(4) . .
N4' N4 C36' N6 169(2) . .
C36 N4 C36' N6 35(2) . .
C37 N4 C36' N6 -37.1(17) . .
C35 N4 C36' N6 170.5(15) . .
N5' N4 C36' N6 4.0(8) . .
C35' N4 C36' N6 175.9(10) . .
