#------------------------------------------------------------------------------
#$Date: 2016-08-07 12:05:03 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185429 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/03/89/7038907.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_7038907
loop_
_publ_author_name
'Ahmed, Basil M.'
'Calco, Brice'
'Mezei, Gellert'
_publ_section_title
;
 Tuning the structure and solubility of nanojars by peripheral ligand
 substitution, leading to unprecedented liquid-liquid extraction of the
 carbonate ion from water into aliphatic solvents.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8327
_journal_page_last               8339
_journal_paper_doi               10.1039/c6dt00847j
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C132 H192 Cu29 N60 O34'
_chemical_formula_weight         5006.10
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Efflorescent
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2016-02-23 deposited with the CCDC.
2016-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 117.3730(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.0687(6)
_cell_length_b                   26.6625(5)
_cell_length_c                   26.2115(5)
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.11
_cell_measurement_theta_min      2.32
_cell_volume                     18661.1(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1186
_diffrn_reflns_av_unetI/netI     0.0676
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            225664
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.367
_diffrn_reflns_theta_min         2.159
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5583
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       needle
_exptl_crystal_F_000             10068
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexanes, toluene'
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.121
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1205
_refine_ls_number_reflns         23223
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1201
_refine_ls_R_factor_gt           0.0556
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0422P)²+189.0341P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14010
_reflns_number_total             23223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6dt00847j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7038907--7038908.cif.'
_cod_original_cell_volume        18661.0(6)
_cod_database_code               7038907
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.97468(3) 0.82101(3) 0.14494(3) 0.03705(19) Uani 1 1 d . . . . .
Cu2 Cu 1.08464(3) 0.86266(3) 0.18800(3) 0.03572(18) Uani 1 1 d . . . . .
Cu3 Cu 1.14934(3) 0.96870(3) 0.22180(3) 0.03806(19) Uani 1 1 d . . . . .
Cu4 Cu 1.13330(3) 1.08872(3) 0.24333(3) 0.03475(18) Uani 1 1 d . . . . .
Cu5 Cu 1.02342(3) 1.13365(3) 0.16823(3) 0.02907(16) Uani 1 1 d . . . . .
Cu6 Cu 0.90547(3) 1.09586(3) 0.09700(3) 0.02988(16) Uani 1 1 d . . . . .
Cu7 Cu 0.82953(3) 0.99711(3) 0.08375(3) 0.02971(16) Uani 1 1 d . . . . .
Cu8 Cu 0.86467(3) 0.88002(3) 0.09694(3) 0.03276(17) Uani 1 1 d . . . . .
Cu9 Cu 1.0000 0.73143(4) 0.2500 0.0424(3) Uani 1 2 d S T P . .
Cu10 Cu 0.88133(3) 0.76393(3) 0.18371(3) 0.04001(19) Uani 1 1 d . . . . .
Cu11 Cu 0.79607(3) 0.84898(3) 0.18362(3) 0.03709(19) Uani 1 1 d . . . . .
Cu12 Cu 0.74640(3) 0.95997(3) 0.14553(3) 0.04039(19) Uani 1 1 d . . . . .
Cu13 Cu 0.75686(3) 1.07907(3) 0.12080(3) 0.03521(18) Uani 1 1 d . . . . .
Cu14 Cu 0.83285(3) 1.17392(3) 0.13727(3) 0.03501(18) Uani 1 1 d . . . . .
Cu15 Cu 0.94275(7) 1.21835(7) 0.20234(8) 0.0316(4) Uani 0.5 1 d . . P A 1
Cu25 Cu 0.94546(7) 1.21930(7) 0.17754(8) 0.0325(4) Uani 0.5 1 d . . P A 2
O1 O 1.03126(17) 0.85500(15) 0.20814(17) 0.0357(10) Uani 1 1 d D . . . .
H1O H 1.022(2) 0.8819(14) 0.216(3) 0.043 Uiso 1 1 d D U . . .
O2 O 1.08727(18) 0.93331(16) 0.20166(18) 0.0402(11) Uani 1 1 d D . . . .
H2O H 1.075(2) 0.940(3) 0.224(2) 0.048 Uiso 1 1 d D U . . .
O3 O 1.12983(18) 1.01889(16) 0.25957(18) 0.0389(11) Uani 1 1 d D . . . .
H3O H 1.1044(16) 1.008(3) 0.260(3) 0.047 Uiso 1 1 d D U . . .
O4 O 1.06704(17) 1.09951(16) 0.23815(16) 0.0368(10) Uani 1 1 d D . . . .
H4O H 1.059(3) 1.0726(14) 0.247(3) 0.044 Uiso 1 1 d D U . . .
O5 O 0.97449(15) 1.08192(15) 0.15007(15) 0.0302(9) Uani 1 1 d D . . . .
H5O H 0.980(2) 1.067(2) 0.1804(16) 0.036 Uiso 1 1 d D U . . .
O6 O 0.88330(15) 1.04260(15) 0.12939(15) 0.0292(9) Uani 1 1 d D . . . .
H6O H 0.9068(16) 1.034(2) 0.1597(16) 0.035 Uiso 1 1 d D U . . .
O7 O 0.86588(16) 0.94238(15) 0.13511(16) 0.0309(9) Uani 1 1 d D . . . .
H7O H 0.8935(13) 0.951(2) 0.160(2) 0.037 Uiso 1 1 d D U . . .
O8 O 0.93419(18) 0.87855(17) 0.13657(18) 0.0449(12) Uani 1 1 d D . . . .
H8O H 0.953(2) 0.897(2) 0.164(2) 0.054 Uiso 1 1 d D U . . .
O9 O 0.95041(17) 0.78238(15) 0.21166(17) 0.0370(10) Uani 1 1 d D . . . .
H9O H 0.956(3) 0.800(2) 0.2396(19) 0.044 Uiso 1 1 d D U . . .
O10 O 0.85905(17) 0.83202(16) 0.18637(18) 0.0392(10) Uani 1 1 d D . . . .
H10O H 0.8840(17) 0.850(2) 0.195(3) 0.047 Uiso 1 1 d D U . . .
O11 O 0.80614(17) 0.92005(16) 0.18517(17) 0.0370(10) Uani 1 1 d D . . . .
H11O H 0.823(2) 0.926(3) 0.168(3) 0.044 Uiso 1 1 d D U . . .
O12 O 0.78550(16) 1.01314(16) 0.13718(17) 0.0331(9) Uani 1 1 d D . . . .
H12O H 0.8115(15) 1.018(2) 0.1676(17) 0.040 Uiso 1 1 d D U . . .
O13 O 0.82324(15) 1.10693(15) 0.15717(16) 0.0311(9) Uani 1 1 d D . . . .
H13O H 0.842(2) 1.088(2) 0.152(3) 0.037 Uiso 1 1 d D U . . .
O14 O 0.90320(16) 1.16084(15) 0.16739(17) 0.0325(9) Uani 1 1 d D . . . .
H14O H 0.912(2) 1.1406(19) 0.194(2) 0.039 Uiso 1 1 d D U . . .
O15 O 0.9983(4) 1.1838(3) 0.2632(3) 0.030(2) Uani 0.5 1 d . . P A -1
O16 O 1.0206(4) 0.9389(4) 0.2640(4) 0.063(4) Uani 0.5 1 d . . P B -1
O17 O 0.9523(4) 0.9826(6) 0.2277(4) 0.063(3) Uani 0.5 1 d . . P B -1
O18 O 1.0252(5) 1.0198(4) 0.2618(4) 0.062(4) Uani 0.5 1 d . . P B -1
O19 O 0.0173(2) 0.0055(2) 0.1103(2) 0.0565(14) Uani 1 1 d D . . . .
H19W H 0.007(3) 0.030(2) 0.122(3) 0.068 Uiso 1 1 d D U . . .
H20W H 0.033(3) -0.013(3) 0.139(2) 0.068 Uiso 1 1 d D U . . .
N1 N 1.0262(2) 0.7729(2) 0.1480(2) 0.0426(14) Uani 1 1 d . . . . .
N2 N 1.0740(2) 0.7903(2) 0.1700(2) 0.0412(13) Uani 1 1 d . . . . .
N3 N 1.1391(2) 0.8731(2) 0.1681(2) 0.0456(14) Uani 1 1 d . . . . .
N4 N 1.1638(2) 0.9176(2) 0.1782(2) 0.0418(13) Uani 1 1 d . . . . .
N5 N 1.2021(2) 1.0188(2) 0.2310(2) 0.0444(14) Uani 1 1 d . . . . .
N6 N 1.1933(2) 1.0685(2) 0.2359(2) 0.0399(13) Uani 1 1 d . . . . .
N7 N 1.1275(2) 1.1604(2) 0.2190(2) 0.0385(13) Uani 1 1 d . . . . .
N8 N 1.0803(2) 1.17918(19) 0.1895(2) 0.0379(12) Uani 1 1 d . . . . .
N9 N 0.9792(2) 1.16377(19) 0.0940(2) 0.0356(12) Uani 1 1 d . . . . .
N10 N 0.9321(2) 1.14482(19) 0.0621(2) 0.0365(12) Uani 1 1 d . . . . .
N11 N 0.83360(19) 1.09696(19) 0.03974(19) 0.0333(11) Uani 1 1 d . . . . .
N12 N 0.80523(19) 1.05465(19) 0.02907(19) 0.0328(11) Uani 1 1 d . . . . .
N13 N 0.7788(2) 0.9435(2) 0.0404(2) 0.0358(12) Uani 1 1 d . . . . .
N14 N 0.7933(2) 0.8938(2) 0.0508(2) 0.0387(13) Uani 1 1 d . . . . .
N15 N 0.8694(2) 0.81680(19) 0.0601(2) 0.0386(13) Uani 1 1 d . . . . .
N16 N 0.9149(2) 0.79467(19) 0.0766(2) 0.0411(13) Uani 1 1 d . . . . .
N17 N 1.0501(2) 0.6830(2) 0.3003(3) 0.0522(16) Uani 1 1 d . . . . .
N18 N 0.9019(2) 0.6979(2) 0.1669(2) 0.0492(15) Uani 1 1 d . . . . .
N19 N 0.8150(2) 0.7431(2) 0.1724(2) 0.0430(14) Uani 1 1 d . . . . .
N20 N 0.7796(2) 0.7771(2) 0.1682(2) 0.0445(14) Uani 1 1 d . . . . .
N21 N 0.7369(2) 0.8664(2) 0.1935(3) 0.0485(15) Uani 1 1 d . . . . .
N22 N 0.7123(2) 0.9096(2) 0.1692(3) 0.0486(15) Uani 1 1 d . . . . .
N23 N 0.6866(2) 0.9984(2) 0.0958(3) 0.0500(15) Uani 1 1 d . . . . .
N24 N 0.6915(2) 1.0456(2) 0.0801(3) 0.0471(14) Uani 1 1 d . . . . .
N25 N 0.7319(2) 1.1478(2) 0.1134(2) 0.0441(14) Uani 1 1 d . . . . .
N26 N 0.7625(2) 1.1870(2) 0.1183(3) 0.0476(14) Uani 1 1 d . . . . .
N27 N 0.8446(2) 1.2364(2) 0.1063(2) 0.0474(14) Uani 1 1 d . . . . .
N28 N 0.8920(3) 1.2497(2) 0.1210(4) 0.077(2) Uani 1 1 d . . . . .
N29 N 0.9706(4) 1.2798(4) 0.2441(5) 0.046(3) Uani 0.5 1 d . . P A -1
N30 N 1.0144(4) 1.2801(4) 0.2952(5) 0.050(3) Uani 0.5 1 d . . P A -1
N31 N 0.1068(2) 0.9324(2) 0.5438(2) 0.0421(13) Uani 1 1 d . . . . .
C1 C 1.0292(3) 0.7227(3) 0.1466(3) 0.0530(19) Uani 1 1 d . . . . .
H1 H 1.0018 0.7012 0.1334 0.064 Uiso 1 1 calc R U . . .
C2 C 1.0777(3) 0.7075(3) 0.1673(3) 0.062(2) Uani 1 1 d . . . . .
H2 H 1.0895 0.6748 0.1705 0.075 Uiso 1 1 calc R U . . .
C3 C 1.1059(3) 0.7513(3) 0.1827(3) 0.0527(19) Uani 1 1 d . . . . .
H3 H 1.1406 0.7533 0.1989 0.063 Uiso 1 1 calc R U . . .
C4 C 1.1558(3) 0.8437(3) 0.1385(3) 0.053(2) Uani 1 1 d . . . . .
H4 H 1.1446 0.8114 0.1257 0.064 Uiso 1 1 calc R U . . .
C5 C 1.1920(3) 0.8688(3) 0.1302(3) 0.053(2) Uani 1 1 d . . . . .
H5 H 1.2102 0.8572 0.1120 0.064 Uiso 1 1 calc R U . . .
C6 C 1.1951(3) 0.9150(3) 0.1550(3) 0.0502(18) Uani 1 1 d . . . . .
H6 H 1.2161 0.9408 0.1555 0.060 Uiso 1 1 calc R U . . .
C7 C 1.2495(3) 1.0146(3) 0.2400(3) 0.0532(19) Uani 1 1 d . . . . .
H7 H 1.2649 0.9846 0.2391 0.064 Uiso 1 1 calc R U . . .
C8 C 1.2723(3) 1.0607(3) 0.2509(3) 0.058(2) Uani 1 1 d . . . . .
H8 H 1.3049 1.0683 0.2585 0.070 Uiso 1 1 calc R U . . .
C9 C 1.2358(3) 1.0929(3) 0.2479(3) 0.0533(19) Uani 1 1 d . . . . .
H9 H 1.2400 1.1273 0.2536 0.064 Uiso 1 1 calc R U . . .
C10 C 1.1593(3) 1.1992(3) 0.2371(3) 0.0533(19) Uani 1 1 d . . . . .
H10 H 1.1939 1.1965 0.2581 0.064 Uiso 1 1 calc R U . . .
C11 C 1.1335(3) 1.2431(3) 0.2201(4) 0.065(2) Uani 1 1 d . . . . .
H11 H 1.1465 1.2755 0.2271 0.078 Uiso 1 1 calc R U . . .
C12 C 1.0847(3) 1.2292(3) 0.1908(3) 0.0515(19) Uani 1 1 d . . . . .
H12 H 1.0580 1.2514 0.1740 0.062 Uiso 1 1 calc R U . . .
C13 C 0.9883(3) 1.1962(3) 0.0605(3) 0.0418(16) Uani 1 1 d . . . . .
H13 H 1.0177 1.2144 0.0721 0.050 Uiso 1 1 calc R U . . .
C14 C 0.9480(3) 1.1986(3) 0.0070(3) 0.0484(18) Uani 1 1 d . . . . .
H14 H 0.9445 1.2181 -0.0241 0.058 Uiso 1 1 calc R U . . .
C15 C 0.9141(3) 1.1656(3) 0.0098(3) 0.0432(16) Uani 1 1 d . . . . .
H15 H 0.8827 1.1586 -0.0206 0.052 Uiso 1 1 calc R U . . .
C16 C 0.8044(3) 1.1343(3) 0.0070(3) 0.0449(17) Uani 1 1 d . . . . .
H16 H 0.8149 1.1670 0.0062 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7565(3) 1.1164(3) -0.0252(3) 0.0522(19) Uani 1 1 d . . . . .
H17 H 0.7286 1.1342 -0.0512 0.063 Uiso 1 1 calc R U . . .
C18 C 0.7588(3) 1.0664(3) -0.0104(3) 0.0473(17) Uani 1 1 d . . . . .
H18 H 0.7320 1.0441 -0.0257 0.057 Uiso 1 1 calc R U . . .
C19 C 0.7281(3) 0.9448(3) 0.0172(3) 0.0444(16) Uani 1 1 d . . . . .
H19 H 0.7086 0.9737 0.0060 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7097(3) 0.8961(3) 0.0126(3) 0.0476(17) Uani 1 1 d . . . . .
H20 H 0.6764 0.8860 -0.0019 0.057 Uiso 1 1 calc R U . . .
C21 C 0.7520(3) 0.8663(3) 0.0346(3) 0.0442(16) Uani 1 1 d . . . . .
H21 H 0.7517 0.8316 0.0378 0.053 Uiso 1 1 calc R U . . .
C22 C 0.8351(3) 0.7896(2) 0.0158(3) 0.0435(16) Uani 1 1 d . . . . .
H22 H 0.8011 0.7969 -0.0037 0.052 Uiso 1 1 calc R U . . .
C23 C 0.8577(3) 0.7498(3) 0.0038(3) 0.0493(18) Uani 1 1 d . . . . .
H23 H 0.8426 0.7251 -0.0239 0.059 Uiso 1 1 calc R U . . .
C24 C 0.9084(3) 0.7546(3) 0.0426(3) 0.0500(19) Uani 1 1 d . . . . .
H24 H 0.9337 0.7334 0.0447 0.060 Uiso 1 1 calc R U . . .
C25 C 1.0443(4) 0.6391(3) 0.3219(4) 0.064(2) Uani 1 1 d . . . . .
H25 H 1.0148 0.6206 0.3074 0.077 Uiso 1 1 calc R U . . .
C26 C 1.0881(4) 0.6257(3) 0.3684(4) 0.067(2) Uani 1 1 d . . . . .
H26 H 1.0943 0.5971 0.3910 0.080 Uiso 1 1 calc R U . . .
C27 C 0.8786(3) 0.6642(3) 0.1254(3) 0.060(2) Uani 1 1 d . . . . .
H27 H 0.8456 0.6661 0.0970 0.072 Uiso 1 1 calc R U . . .
C28 C 0.7948(3) 0.6972(3) 0.1679(3) 0.0531(19) Uani 1 1 d . . . . .
H28 H 0.8111 0.6672 0.1697 0.064 Uiso 1 1 calc R U . . .
C29 C 0.7469(3) 0.7010(3) 0.1604(3) 0.059(2) Uani 1 1 d . . . . .
H29 H 0.7249 0.6750 0.1564 0.071 Uiso 1 1 calc R U . . .
C30 C 0.7380(3) 0.7521(3) 0.1600(3) 0.0531(19) Uani 1 1 d . . . . .
H30 H 0.7082 0.7667 0.1548 0.064 Uiso 1 1 calc R U . . .
C31 C 0.7150(3) 0.8463(3) 0.2230(4) 0.061(2) Uani 1 1 d . . . . .
H31 H 0.7246 0.8163 0.2433 0.073 Uiso 1 1 calc R U . . .
C32 C 0.6765(4) 0.8761(3) 0.2188(4) 0.075(3) Uani 1 1 d . . . . .
H32 H 0.6555 0.8709 0.2356 0.090 Uiso 1 1 calc R U . . .
C33 C 0.6756(3) 0.9154(3) 0.1846(4) 0.068(2) Uani 1 1 d . . . . .
H33 H 0.6532 0.9420 0.1736 0.082 Uiso 1 1 calc R U . . .
C34 C 0.6402(3) 0.9830(3) 0.0597(4) 0.064(2) Uani 1 1 d . . . . .
H34 H 0.6270 0.9518 0.0610 0.076 Uiso 1 1 calc R U . . .
C35 C 0.6150(3) 1.0200(4) 0.0204(4) 0.080(3) Uani 1 1 d . . . . .
H35 H 0.5825 1.0189 -0.0093 0.096 Uiso 1 1 calc R U . . .
C36 C 0.6487(3) 1.0589(3) 0.0349(4) 0.064(2) Uani 1 1 d . . . . .
H36 H 0.6425 1.0896 0.0162 0.076 Uiso 1 1 calc R U . . .
C37 C 0.6898(3) 1.1657(3) 0.1109(4) 0.071(2) Uani 1 1 d . . . . .
H37 H 0.6625 1.1466 0.1068 0.085 Uiso 1 1 calc R U . . .
C38 C 0.6929(4) 1.2170(4) 0.1151(6) 0.097(4) Uani 1 1 d . . . . .
H38 H 0.6689 1.2389 0.1151 0.116 Uiso 1 1 calc R U . . .
C39 C 0.7385(3) 1.2291(3) 0.1194(5) 0.075(3) Uani 1 1 d . . . . .
H39 H 0.7511 1.2615 0.1226 0.090 Uiso 1 1 calc R U . . .
C40 C 0.8148(3) 1.2623(3) 0.0589(4) 0.066(2) Uani 1 1 d . . . . .
H40 H 0.7800 1.2599 0.0402 0.080 Uiso 1 1 calc R U . . .
C41 C 0.8416(5) 1.2920(4) 0.0418(6) 0.110(4) Uani 1 1 d . . . . .
H41 H 0.8299 1.3137 0.0106 0.132 Uiso 1 1 calc R U . . .
C42 C 0.8903(5) 1.2826(4) 0.0816(8) 0.143(7) Uani 1 1 d . . . . .
H42 H 0.9182 1.2972 0.0812 0.172 Uiso 1 1 calc R U . . .
C43 C 0.9494(6) 1.3254(6) 0.2386(8) 0.066(5) Uani 0.5 1 d . . P A -1
H43 H 0.9206 1.3356 0.2064 0.079 Uiso 0.5 1 calc R U P A -1
C44 C 0.9771(7) 1.3570(7) 0.2890(12) 0.127(12) Uani 0.5 1 d . . P A -1
H44 H 0.9694 1.3885 0.2979 0.153 Uiso 0.5 1 calc R U P A -1
C45 C 1.0176(7) 1.3268(6) 0.3194(9) 0.087(7) Uani 0.5 1 d . . P A -1
H45 H 1.0449 1.3368 0.3533 0.104 Uiso 0.5 1 calc R U P A -1
C46 C 1.0000 0.9812(3) 0.2500 0.0184(15) Uani 1 2 d S T P . .
C47 C 0.1041(3) 0.9846(3) 0.5657(3) 0.0458(17) Uani 1 1 d . . . . .
H47A H 0.0743 0.9867 0.5709 0.055 Uiso 1 1 calc R U . . .
H47B H 0.1328 0.9890 0.6032 0.055 Uiso 1 1 calc R U . . .
C48 C 0.1033(3) 1.0274(3) 0.5273(3) 0.057(2) Uani 1 1 d . . . . .
H48A H 0.1335 1.0269 0.5233 0.085 Uiso 1 1 calc R U . . .
H48B H 0.1010 1.0587 0.5441 0.085 Uiso 1 1 calc R U . . .
H48C H 0.0749 1.0238 0.4902 0.085 Uiso 1 1 calc R U . . .
C49 C 0.0613(3) 0.9213(3) 0.4865(3) 0.0467(18) Uani 1 1 d . . . . .
H49A H 0.0593 0.9464 0.4589 0.056 Uiso 1 1 calc R U . . .
H49B H 0.0661 0.8890 0.4727 0.056 Uiso 1 1 calc R U . . .
C50 C 0.0123(3) 0.9204(3) 0.4893(3) 0.054(2) Uani 1 1 d . . . . .
H50A H 0.0122 0.8928 0.5127 0.082 Uiso 1 1 calc R U . . .
H50B H -0.0148 0.9167 0.4512 0.082 Uiso 1 1 calc R U . . .
H50C H 0.0083 0.9513 0.5056 0.082 Uiso 1 1 calc R U . . .
C51 C 0.1094(3) 0.8959(3) 0.5896(3) 0.0480(18) Uani 1 1 d . . . . .
H51A H 0.1391 0.9034 0.6252 0.058 Uiso 1 1 calc R U . . .
H51B H 0.0805 0.9012 0.5961 0.058 Uiso 1 1 calc R U . . .
C52 C 0.1111(3) 0.8411(3) 0.5749(3) 0.0497(18) Uani 1 1 d . . . . .
H52A H 0.0809 0.8327 0.5410 0.075 Uiso 1 1 calc R U . . .
H52B H 0.1138 0.8205 0.6063 0.075 Uiso 1 1 calc R U . . .
H52C H 0.1394 0.8355 0.5681 0.075 Uiso 1 1 calc R U . . .
C53 C 0.1524(3) 0.9279(3) 0.5337(3) 0.0477(18) Uani 1 1 d . . . . .
H53A H 0.1539 0.8938 0.5218 0.057 Uiso 1 1 calc R U . . .
H53B H 0.1476 0.9498 0.5021 0.057 Uiso 1 1 calc R U . . .
C54 C 0.2024(3) 0.9404(3) 0.5845(3) 0.056(2) Uani 1 1 d . . . . .
H54A H 0.2029 0.9752 0.5942 0.085 Uiso 1 1 calc R U . . .
H54B H 0.2288 0.9340 0.5745 0.085 Uiso 1 1 calc R U . . .
H54C H 0.2071 0.9201 0.6168 0.085 Uiso 1 1 calc R U . . .
C200 C 0.8566(8) 0.6425(6) 0.6643(9) 0.098(7) Uiso 0.5 1 d D . P C -1
C202 C 0.8789(5) 0.5650(5) 0.6244(6) 0.071(5) Uiso 0.5 1 d G . P C -1
C205 C 0.8759(6) 0.5137(6) 0.6143(6) 0.119(9) Uiso 0.5 1 d G . P C -1
C203 C 0.8483(6) 0.4835(4) 0.6326(7) 0.120(9) Uiso 0.5 1 d G . P C -1
C204 C 0.8236(5) 0.5047(5) 0.6609(6) 0.081(6) Uiso 0.5 1 d G . P C -1
C206 C 0.8265(5) 0.5561(6) 0.6710(6) 0.099(7) Uiso 0.5 1 d G . P C -1
C201 C 0.8542(5) 0.5863(4) 0.6528(5) 0.101(7) Uiso 0.5 1 d DG . P C -1
C300 C 0.8986(11) 0.3182(12) 0.4183(13) 0.137(11) Uiso 0.5 1 d D . P D 3
C301 C 0.9439(9) 0.3485(9) 0.4576(11) 0.126(9) Uiso 0.5 1 d DG . P D 3
C302 C 0.9499(11) 0.3726(12) 0.5075(13) 0.24(2) Uiso 0.5 1 d G . P D 3
C303 C 0.9956(14) 0.3945(11) 0.5439(10) 0.167(14) Uiso 0.5 1 d G . P D 3
C304 C 1.0352(9) 0.3924(11) 0.5304(14) 0.25(2) Uiso 0.5 1 d G . P D 3
C305 C 1.0291(10) 0.3684(14) 0.4805(17) 0.23(2) Uiso 0.5 1 d G . P D 3
C306 C 0.9834(13) 0.3464(11) 0.4442(11) 0.21(2) Uiso 0.5 1 d G . P D 3
C600 C 1.0582(8) 0.3424(13) 0.5237(14) 0.143(11) Uiso 0.5 1 d D . P E 4
C601 C 1.0043(6) 0.3460(9) 0.5013(10) 0.118(9) Uiso 0.5 1 d DG . P E 4
C602 C 0.9785(9) 0.3705(9) 0.5264(8) 0.156(13) Uiso 0.5 1 d G . P E 4
C603 C 0.9265(9) 0.3712(9) 0.4990(10) 0.137(11) Uiso 0.5 1 d G . P E 4
C604 C 0.9002(6) 0.3473(9) 0.4463(10) 0.131(10) Uiso 0.5 1 d G . P E 4
C605 C 0.9259(9) 0.3227(9) 0.4212(8) 0.132(11) Uiso 0.5 1 d G . P E 4
C606 C 0.9780(9) 0.3221(9) 0.4486(10) 0.159(14) Uiso 0.5 1 d G . P E 4
C400 C 0.897(2) 0.504(3) 0.7191(18) 0.19(3) Uiso 0.25 1 d D . P F -1
C401 C 0.9238(14) 0.503(2) 0.7853(16) 0.17(3) Uiso 0.25 1 d DG . P F -1
C402 C 0.947(2) 0.5443(16) 0.819(3) 0.35(7) Uiso 0.25 1 d G . P F -1
C403 C 0.9696(19) 0.540(2) 0.879(3) 0.15(2) Uiso 0.25 1 d G . P F -1
C404 C 0.9699(19) 0.494(3) 0.9043(16) 0.32(7) Uiso 0.25 1 d G . P F -1
C405 C 0.947(2) 0.4527(18) 0.870(2) 0.25(5) Uiso 0.25 1 d G . P F -1
C406 C 0.9241(16) 0.4569(17) 0.811(2) 0.110(16) Uiso 0.25 1 d G . P F -1
C800 C 1.018(2) 0.541(2) 0.841(3) 0.60(16) Uiso 0.25 1 d D . P F -1
C801 C 0.9767(12) 0.5038(13) 0.8307(17) 0.16(2) Uiso 0.25 1 d DG . P F -1
C802 C 0.9590(14) 0.4714(15) 0.7839(14) 0.116(17) Uiso 0.25 1 d DG . P F -1
C803 C 0.9210(15) 0.4376(13) 0.7752(13) 0.110(16) Uiso 0.25 1 d G . P F -1
C804 C 0.9007(13) 0.4360(13) 0.8133(16) 0.22(4) Uiso 0.25 1 d G . P F -1
C805 C 0.9184(13) 0.4684(14) 0.8601(14) 0.081(11) Uiso 0.25 1 d G . P F -1
C806 C 0.9564(13) 0.5023(12) 0.8688(13) 0.104(15) Uiso 0.25 1 d DG . P F -1
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'
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
O8 Cu1 O1 89.17(18) . .
O8 Cu1 N1 165.8(2) . .
O1 Cu1 N1 84.7(2) . .
O8 Cu1 N16 85.2(2) . .
O1 Cu1 N16 173.1(2) . .
N1 Cu1 N16 100.0(2) . .
O8 Cu1 O9 92.11(19) . .
O1 Cu1 O9 91.08(16) . .
N1 Cu1 O9 100.72(19) . .
N16 Cu1 O9 93.05(19) . .
O1 Cu2 O2 91.22(18) . .
O1 Cu2 N3 177.9(2) . .
O2 Cu2 N3 86.7(2) . .
O1 Cu2 N2 84.1(2) . .
O2 Cu2 N2 173.8(2) . .
N3 Cu2 N2 98.1(2) . .
O3 Cu3 O2 89.74(19) . .
O3 Cu3 N4 175.4(2) . .
O2 Cu3 N4 87.0(2) . .
O3 Cu3 N5 83.4(2) . .
O2 Cu3 N5 165.8(2) . .
N4 Cu3 N5 99.1(2) . .
O3 Cu4 O4 90.04(19) . .
O3 Cu4 N6 84.4(2) . .
O4 Cu4 N6 168.7(2) . .
O3 Cu4 N7 172.5(2) . .
O4 Cu4 N7 84.2(2) . .
N6 Cu4 N7 100.4(2) . .
O3 Cu4 O13 90.77(16) . 2_755
O4 Cu4 O13 94.30(16) . 2_755
N6 Cu4 O13 95.62(18) . 2_755
N7 Cu4 O13 94.49(17) . 2_755
O5 Cu5 O4 90.30(17) . .
O5 Cu5 N8 172.1(2) . .
O4 Cu5 N8 84.15(19) . .
O5 Cu5 N9 87.41(19) . .
O4 Cu5 N9 175.6(2) . .
N8 Cu5 N9 97.8(2) . .
O6 Cu6 O5 90.90(17) . .
O6 Cu6 N10 173.9(2) . .
O5 Cu6 N10 85.98(19) . .
O6 Cu6 N11 82.35(19) . .
O5 Cu6 N11 169.6(2) . .
N10 Cu6 N11 100.0(2) . .
O6 Cu7 O7 89.91(17) . .
O6 Cu7 N12 83.56(18) . .
O7 Cu7 N12 168.0(2) . .
O6 Cu7 N13 173.7(2) . .
O7 Cu7 N13 84.10(19) . .
N12 Cu7 N13 102.0(2) . .
O6 Cu7 O12 93.25(15) . .
O7 Cu7 O12 90.87(16) . .
N12 Cu7 O12 99.58(18) . .
N13 Cu7 O12 88.72(18) . .
O8 Cu8 O7 88.87(18) . .
O8 Cu8 N14 169.4(2) . .
O7 Cu8 N14 84.96(19) . .
O8 Cu8 N15 86.6(2) . .
O7 Cu8 N15 175.3(2) . .
N14 Cu8 N15 99.4(2) . .
O9 Cu9 O9 90.1(3) . 2_755
O9 Cu9 N17 86.7(2) . 2_755
O9 Cu9 N17 170.8(2) 2_755 2_755
O9 Cu9 N17 170.8(2) . .
O9 Cu9 N17 86.7(2) 2_755 .
N17 Cu9 N17 97.7(4) 2_755 .
O9 Cu10 O10 94.41(18) . .
O9 Cu10 N19 167.9(2) . .
O10 Cu10 N19 85.8(2) . .
O9 Cu10 N18 85.4(2) . .
O10 Cu10 N18 169.7(2) . .
N19 Cu10 N18 96.6(2) . .
O11 Cu11 O10 95.10(19) . .
O11 Cu11 N21 84.7(2) . .
O10 Cu11 N21 171.4(2) . .
O11 Cu11 N20 170.6(2) . .
O10 Cu11 N20 86.0(2) . .
N21 Cu11 N20 95.7(2) . .
O12 Cu12 O11 90.09(18) . .
O12 Cu12 N23 87.7(2) . .
O11 Cu12 N23 172.2(2) . .
O12 Cu12 N22 169.2(2) . .
O11 Cu12 N22 86.8(2) . .
N23 Cu12 N22 96.6(3) . .
O12 Cu13 O13 89.21(18) . .
O12 Cu13 N25 173.5(2) . .
O13 Cu13 N25 87.1(2) . .
O12 Cu13 N24 86.5(2) . .
O13 Cu13 N24 174.3(2) . .
N25 Cu13 N24 97.4(2) . .
O14 Cu14 O13 89.67(17) . .
O14 Cu14 N27 87.1(2) . .
O13 Cu14 N27 169.8(2) . .
O14 Cu14 N26 171.5(2) . .
O13 Cu14 N26 87.4(2) . .
N27 Cu14 N26 97.1(3) . .
O14 Cu15 O15 97.2(3) . .
O14 Cu15 N29 165.9(4) . .
O15 Cu15 N29 87.2(4) . .
O14 Cu15 N28 80.4(2) . .
O15 Cu15 N28 163.3(3) . .
N29 Cu15 N28 99.1(4) . .
N28 Cu25 O14 88.2(3) . .
Cu2 O1 Cu1 109.06(19) . .
Cu2 O2 Cu3 118.9(2) . .
Cu3 O3 Cu4 120.2(2) . .
Cu5 O4 Cu4 111.27(19) . .
Cu5 O5 Cu6 119.4(2) . .
Cu6 O6 Cu7 123.43(19) . .
Cu8 O7 Cu7 114.61(18) . .
Cu8 O8 Cu1 125.2(2) . .
Cu10 O9 Cu9 117.4(2) . .
Cu10 O9 Cu1 117.83(19) . .
Cu9 O9 Cu1 105.1(2) . .
Cu11 O10 Cu10 124.7(2) . .
Cu11 O11 Cu12 115.8(2) . .
Cu12 O12 Cu13 117.9(2) . .
Cu12 O12 Cu7 118.24(19) . .
Cu13 O12 Cu7 110.43(18) . .
Cu13 O13 Cu14 118.5(2) . .
Cu13 O13 Cu4 112.85(19) . 2_755
Cu14 O13 Cu4 114.46(18) . 2_755
Cu15 O14 Cu14 112.3(2) . .
Cu14 O14 Cu25 115.9(2) . .
C1 N1 N2 106.3(6) . .
C1 N1 Cu1 134.6(6) . .
N2 N1 Cu1 116.7(4) . .
C3 N2 N1 109.6(6) . .
C3 N2 Cu2 132.4(5) . .
N1 N2 Cu2 117.2(4) . .
C4 N3 N4 107.7(6) . .
C4 N3 Cu2 130.5(5) . .
N4 N3 Cu2 121.5(4) . .
C6 N4 N3 107.6(6) . .
C6 N4 Cu3 134.2(5) . .
N3 N4 Cu3 118.2(4) . .
C7 N5 N6 107.5(6) . .
C7 N5 Cu3 133.3(5) . .
N6 N5 Cu3 118.8(4) . .
C9 N6 N5 106.8(6) . .
C9 N6 Cu4 131.4(5) . .
N5 N6 Cu4 119.8(4) . .
C10 N7 N8 107.8(6) . .
C10 N7 Cu4 133.1(5) . .
N8 N7 Cu4 116.7(4) . .
C12 N8 N7 106.6(6) . .
C12 N8 Cu5 133.5(5) . .
N7 N8 Cu5 118.7(4) . .
C13 N9 N10 107.6(5) . .
C13 N9 Cu5 131.5(5) . .
N10 N9 Cu5 119.7(4) . .
C15 N10 N9 106.9(5) . .
C15 N10 Cu6 133.7(5) . .
N9 N10 Cu6 119.4(3) . .
C16 N11 N12 108.6(5) . .
C16 N11 Cu6 131.2(5) . .
N12 N11 Cu6 120.3(4) . .
C18 N12 N11 107.3(5) . .
C18 N12 Cu7 130.0(5) . .
N11 N12 Cu7 120.1(4) . .
C19 N13 N14 107.5(5) . .
C19 N13 Cu7 129.6(5) . .
N14 N13 Cu7 118.7(4) . .
C21 N14 N13 107.5(6) . .
C21 N14 Cu8 133.7(5) . .
N13 N14 Cu8 117.4(4) . .
C22 N15 N16 107.3(5) . .
C22 N15 Cu8 132.6(5) . .
N16 N15 Cu8 120.0(4) . .
C24 N16 N15 108.2(6) . .
C24 N16 Cu1 132.2(5) . .
N15 N16 Cu1 119.4(4) . .
C25 N17 N18 107.1(6) . 2_755
C25 N17 Cu9 130.3(6) . .
N18 N17 Cu9 119.9(4) 2_755 .
C27 N18 N17 108.9(6) . 2_755
C27 N18 Cu10 132.9(6) . .
N17 N18 Cu10 118.0(4) 2_755 .
C28 N19 N20 107.0(6) . .
C28 N19 Cu10 131.1(6) . .
N20 N19 Cu10 121.9(4) . .
C30 N20 N19 108.5(6) . .
C30 N20 Cu11 130.0(5) . .
N19 N20 Cu11 121.0(4) . .
C31 N21 N22 107.8(7) . .
C31 N21 Cu11 134.1(6) . .
N22 N21 Cu11 118.0(4) . .
C33 N22 N21 107.6(6) . .
C33 N22 Cu12 129.5(5) . .
N21 N22 Cu12 118.6(4) . .
C34 N23 N24 107.1(6) . .
C34 N23 Cu12 130.5(6) . .
N24 N23 Cu12 119.6(4) . .
C36 N24 N23 108.6(6) . .
C36 N24 Cu13 132.6(6) . .
N23 N24 Cu13 118.6(4) . .
C37 N25 N26 108.5(6) . .
C37 N25 Cu13 131.0(6) . .
N26 N25 Cu13 120.0(4) . .
C39 N26 N25 107.4(6) . .
C39 N26 Cu14 131.8(6) . .
N25 N26 Cu14 119.3(4) . .
C40 N27 N28 107.5(7) . .
C40 N27 Cu14 130.6(6) . .
N28 N27 Cu14 118.5(5) . .
C42 N28 N27 106.9(8) . .
C42 N28 Cu25 129.4(7) . .
N27 N28 Cu25 123.1(5) . .
C42 N28 Cu15 141.5(8) . .
N27 N28 Cu15 111.1(5) . .
C43 N29 N30 107.0(12) . .
C43 N29 Cu15 129.9(10) . .
N30 N29 Cu15 121.7(8) . .
C45 N30 N29 106.5(11) . .
C53 N31 C47 110.3(5) . .
C53 N31 C51 111.4(6) . .
C47 N31 C51 106.3(5) . .
C53 N31 C49 106.6(5) . .
C47 N31 C49 111.8(6) . .
C51 N31 C49 110.5(5) . .
N1 C1 C2 110.9(7) . .
C1 C2 C3 105.2(7) . .
N2 C3 C2 107.9(7) . .
N3 C4 C5 109.7(7) . .
C6 C5 C4 104.4(6) . .
N4 C6 C5 110.6(7) . .
N5 C7 C8 110.6(7) . .
C7 C8 C9 103.8(7) . .
N6 C9 C8 111.3(7) . .
N7 C10 C11 110.1(7) . .
C12 C11 C10 104.7(7) . .
N8 C12 C11 110.8(7) . .
N9 C13 C14 110.4(6) . .
C13 C14 C15 104.1(6) . .
N10 C15 C14 110.9(6) . .
N11 C16 C17 109.1(7) . .
C16 C17 C18 105.0(6) . .
N12 C18 C17 110.0(6) . .
N13 C19 C20 109.6(7) . .
C21 C20 C19 104.3(6) . .
N14 C21 C20 111.2(6) . .
N15 C22 C23 110.5(7) . .
C22 C23 C24 104.5(6) . .
N16 C24 C23 109.5(7) . .
N17 C25 C26 110.1(8) . .
C25 C26 C27 105.0(7) . 2_755
N18 C27 C26 108.9(7) . 2_755
N19 C28 C29 110.4(7) . .
C28 C29 C30 105.0(7) . .
N20 C30 C29 109.0(8) . .
N21 C31 C32 110.2(8) . .
C31 C32 C33 104.8(7) . .
N22 C33 C32 109.6(8) . .
N23 C34 C35 110.2(8) . .
C34 C35 C36 104.6(8) . .
N24 C36 C35 109.5(8) . .
N25 C37 C38 109.0(8) . .
C39 C38 C37 105.9(8) . .
N26 C39 C38 109.2(8) . .
N27 C40 C41 111.3(9) . .
C40 C41 C42 103.5(9) . .
N28 C42 C41 110.8(9) . .
N29 C43 C44 112.1(14) . .
C45 C44 C43 99.9(17) . .
N30 C45 C44 114.0(16) . .
O16 C46 O18 120.9(9) . .
O16 C46 O17 117.3(12) . .
O18 C46 O17 121.6(13) . .
C48 C47 N31 115.2(5) . .
C50 C49 N31 114.2(5) . .
C52 C51 N31 114.4(5) . .
C54 C53 N31 116.2(5) . .
C205 C202 C201 120.0 . .
C203 C205 C202 120.0 . .
C205 C203 C204 120.0 . .
C206 C204 C203 120.0 . .
C204 C206 C201 120.0 . .
C206 C201 C202 120.0 . .
C206 C201 C200 118.9(13) . .
C202 C201 C200 121.1(13) . .
C302 C301 C306 120.0 . .
C302 C301 C300 125(3) . .
C306 C301 C300 114(3) . .
C301 C302 C303 120.0 . .
C302 C303 C304 120.0 . .
C305 C304 C303 120.0 . .
C304 C305 C306 120.0 . .
C305 C306 C301 120.0 . .
C602 C601 C606 120.0 . .
C602 C601 C600 127(2) . .
C606 C601 C600 113(2) . .
C601 C602 C603 120.0 . .
C602 C603 C604 120.0 . .
C605 C604 C603 120.0 . .
C606 C605 C604 120.0 . .
C605 C606 C601 120.0 . .
C401 C400 C802 41.5(17) . .
C802 C401 C402 110(3) . .
C802 C401 C406 69(3) . .
C402 C401 C406 120.0 . .
C802 C401 C801 58.3(18) . .
C402 C401 C801 56(2) . .
C406 C401 C801 82(2) . .
C802 C401 C400 90(3) . .
C402 C401 C400 123(5) . .
C406 C401 C400 117(5) . .
C801 C401 C400 136(2) . .
C802 C401 C803 51(2) . .
C402 C401 C803 150(2) . .
C406 C401 C803 36(3) . .
C801 C401 C803 96(3) . .
C400 C401 C803 84(4) . .
C802 C401 C806 92(2) . .
C402 C401 C806 55.8(16) . .
C406 C401 C806 64.2(16) . .
C801 C401 C806 45.4(13) . .
C400 C401 C806 178(3) . .
C803 C401 C806 97(2) . .
C401 C402 C403 120.0 . .
C401 C402 C801 66(2) . .
C403 C402 C801 76(3) . .
C401 C402 C806 79.5(15) . .
C403 C402 C806 40.5(15) . .
C801 C402 C806 54(2) . .
C401 C402 C800 107(3) . .
C403 C402 C800 76(3) . .
C801 C402 C800 51(2) . .
C806 C402 C800 88(3) . .
C806 C403 C404 38(3) . .
C806 C403 C402 82(3) . .
C404 C403 C402 120.0 . .
C806 C403 C801 56(2) . .
C404 C403 C801 83.1(19) . .
C402 C403 C801 51(2) . .
C806 C404 C405 70(3) . .
C806 C404 C403 50(3) . .
C405 C404 C403 120.0 . .
C806 C404 C805 60(4) . .
C405 C404 C805 33(2) . .
C403 C404 C805 104(2) . .
C805 C405 C806 73(4) . .
C805 C405 C404 87(4) . .
C806 C405 C404 36(2) . .
C805 C405 C406 73(4) . .
C806 C405 C406 84(2) . .
C404 C405 C406 120.0 . .
C805 C405 C804 62(4) . .
C806 C405 C804 111(3) . .
C404 C405 C804 143(3) . .
C406 C405 C804 36(3) . .
C804 C406 C803 90(4) . .
C804 C406 C805 69(3) . .
C803 C406 C805 159(5) . .
C804 C406 C405 83(5) . .
C803 C406 C405 140(5) . .
C805 C406 C405 37(3) . .
C804 C406 C401 137(5) . .
C803 C406 C401 92(5) . .
C805 C406 C401 106(2) . .
C405 C406 C401 120.0 . .
C804 C406 C802 151(4) . .
C803 C406 C802 61(3) . .
C805 C406 C802 139(3) . .
C405 C406 C802 116(2) . .
C401 C406 C802 55(3) . .
C804 C406 C806 118(4) . .
C803 C406 C806 151(4) . .
C805 C406 C806 48.6(13) . .
C405 C406 C806 47.3(18) . .
C401 C406 C806 72.7(18) . .
C802 C406 C806 90(2) . .
C804 C406 C801 161(5) . .
C803 C406 C801 107(4) . .
C805 C406 C801 92(2) . .
C405 C406 C801 79.7(18) . .
C401 C406 C801 51.1(18) . .
C802 C406 C801 46.3(13) . .
C806 C406 C801 43.8(10) . .
C801 C800 C402 43.4(14) . .
C802 C801 C806 120.0 . .
C802 C801 C402 111(3) . .
C806 C801 C402 73(3) . .
C802 C801 C401 56(2) . .
C806 C801 C401 85.1(18) . .
C402 C801 C401 58(2) . .
C802 C801 C800 120.5(11) . .
C806 C801 C800 119.5(11) . .
C402 C801 C800 86(3) . .
C401 C801 C800 130(3) . .
C802 C801 C403 153(2) . .
C806 C801 C403 39(2) . .
C402 C801 C403 53(2) . .
C401 C801 C403 99(3) . .
C800 C801 C403 83(3) . .
C802 C801 C406 54.1(15) . .
C806 C801 C406 65.9(15) . .
C402 C801 C406 94(2) . .
C401 C801 C406 46.8(13) . .
C800 C801 C406 174(2) . .
C403 C801 C406 102(2) . .
C401 C802 C801 65(2) . .
C401 C802 C803 79(3) . .
C801 C802 C803 120.0 . .
C401 C802 C406 56.4(16) . .
C801 C802 C406 79.6(16) . .
C803 C802 C406 40.5(15) . .
C401 C802 C400 49(2) . .
C801 C802 C400 107(2) . .
C803 C802 C400 77(3) . .
C406 C802 C400 86(3) . .
C406 C803 C804 42(3) . .
C406 C803 C802 78(3) . .
C804 C803 C802 120.0 . .
C406 C803 C401 52(3) . .
C804 C803 C401 85.8(15) . .
C802 C803 C401 49.6(16) . .
C406 C804 C803 48(3) . .
C406 C804 C805 72(3) . .
C803 C804 C805 120.0 . .
C406 C804 C405 62(3) . .
C803 C804 C405 101(2) . .
C805 C804 C405 34(2) . .
C405 C805 C406 70(3) . .
C405 C805 C804 84(4) . .
C406 C805 C804 38.4(19) . .
C405 C805 C806 69(4) . .
C406 C805 C806 81.6(19) . .
C804 C805 C806 120.0 . .
C405 C805 C404 60(4) . .
C406 C805 C404 106(3) . .
C804 C805 C404 139(2) . .
C806 C805 C404 32(2) . .
C404 C806 C403 92(4) . .
C404 C806 C405 74(4) . .
C403 C806 C405 166(5) . .
C404 C806 C805 88(5) . .
C403 C806 C805 147(4) . .
C405 C806 C805 38(3) . .
C404 C806 C801 130(5) . .
C403 C806 C801 85(4) . .
C405 C806 C801 102(3) . .
C805 C806 C801 120.0 . .
C404 C806 C402 149(5) . .
C403 C806 C402 57(3) . .
C405 C806 C402 137(3) . .
C805 C806 C402 119(3) . .
C801 C806 C402 52(2) . .
C404 C806 C406 123(5) . .
C403 C806 C406 145(4) . .
C405 C806 C406 48.9(14) . .
C805 C806 C406 49.8(17) . .
C801 C806 C406 70.3(17) . .
C402 C806 C406 88(2) . .
C404 C806 C401 166(5) . .
C403 C806 C401 102(4) . .
C405 C806 C401 92(2) . .
C805 C806 C401 82.5(19) . .
C801 C806 C401 49.5(14) . .
C402 C806 C401 44.7(13) . .
C406 C806 C401 43.1(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O8 1.907(5) .
Cu1 O1 1.967(4) .
Cu1 N1 1.984(6) .
Cu1 N16 1.993(5) .
Cu1 O9 2.414(4) .
Cu2 O1 1.917(5) .
Cu2 O2 1.912(4) .
Cu2 N3 1.954(6) .
Cu2 N2 1.978(5) .
Cu3 O3 1.910(4) .
Cu3 O2 1.936(5) .
Cu3 N4 1.952(5) .
Cu3 N5 2.002(6) .
Cu4 O3 1.923(4) .
Cu4 O4 1.955(5) .
Cu4 N6 1.977(6) .
Cu4 N7 1.997(5) .
Cu4 O13 2.369(4) 2_755
Cu5 O5 1.911(4) .
Cu5 O4 1.923(4) .
Cu5 N8 1.957(5) .
Cu5 N9 1.955(5) .
Cu6 O6 1.924(4) .
Cu6 O5 1.930(4) .
Cu6 N10 1.964(5) .
Cu6 N11 1.985(5) .
Cu7 O6 1.933(4) .
Cu7 O7 1.945(4) .
Cu7 N12 1.995(5) .
Cu7 N13 2.016(5) .
Cu7 O12 2.367(4) .
Cu8 O8 1.858(5) .
Cu8 O7 1.932(4) .
Cu8 N14 1.953(6) .
Cu8 N15 1.980(5) .
Cu9 O9 1.924(4) .
Cu9 O9 1.924(4) 2_755
Cu9 N17 1.961(6) 2_755
Cu9 N17 1.961(6) .
Cu10 O9 1.922(5) .
Cu10 O10 1.947(5) .
Cu10 N19 1.957(6) .
Cu10 N18 1.980(6) .
Cu11 O11 1.916(4) .
Cu11 O10 1.916(5) .
Cu11 N21 1.969(6) .
Cu11 N20 1.974(6) .
Cu12 O12 1.917(4) .
Cu12 O11 1.929(5) .
Cu12 N23 1.957(6) .
Cu12 N22 1.957(6) .
Cu13 O12 1.917(4) .
Cu13 O13 1.922(4) .
Cu13 N25 1.955(6) .
Cu13 N24 1.966(6) .
Cu14 O14 1.919(4) .
Cu14 O13 1.920(4) .
Cu14 N27 1.956(6) .
Cu14 N26 1.968(6) .
Cu15 O14 1.898(4) .
Cu15 O15 1.933(10) .
Cu15 N29 1.936(12) .
Cu15 N28 2.140(8) .
Cu25 N28 1.801(7) .
Cu25 O14 1.950(5) .
O13 Cu4 2.369(4) 2_755
O16 C46 1.257(11) .
O17 C46 1.275(11) .
O18 C46 1.232(10) .
N1 C1 1.344(8) .
N1 N2 1.359(8) .
N2 C3 1.349(9) .
N3 C4 1.352(8) .
N3 N4 1.360(8) .
N4 C6 1.336(9) .
N5 C7 1.337(9) .
N5 N6 1.368(8) .
N6 C9 1.335(9) .
N7 C10 1.339(9) .
N7 N8 1.362(8) .
N8 C12 1.340(8) .
N9 C13 1.347(7) .
N9 N10 1.366(7) .
N10 C15 1.342(7) .
N11 C16 1.344(8) .
N11 N12 1.364(7) .
N12 C18 1.338(8) .
N13 C19 1.359(8) .
N13 N14 1.382(7) .
N14 C21 1.335(8) .
N15 C22 1.353(8) .
N15 N16 1.366(8) .
N16 C24 1.345(8) .
N17 C25 1.348(9) .
N17 N18 1.357(8) 2_755
N18 C27 1.336(8) .
N18 N17 1.357(8) 2_755
N19 C28 1.349(8) .
N19 N20 1.363(8) .
N20 C30 1.343(9) .
N21 C31 1.335(9) .
N21 N22 1.357(8) .
N22 C33 1.344(9) .
N23 C34 1.340(9) .
N23 N24 1.354(8) .
N24 C36 1.335(9) .
N25 C37 1.327(9) .
N25 N26 1.358(8) .
N26 C39 1.343(9) .
N27 C40 1.342(9) .
N27 N28 1.342(9) .
N28 C42 1.338(13) .
N29 C43 1.349(18) .
N29 N30 1.378(15) .
N30 C45 1.380(19) .
N31 C53 1.515(9) .
N31 C47 1.521(8) .
N31 C51 1.519(8) .
N31 C49 1.524(8) .
C1 C2 1.365(11) .
C2 C3 1.388(11) .
C4 C5 1.376(11) .
C5 C6 1.374(10) .
C7 C8 1.371(11) .
C8 C9 1.366(11) .
C10 C11 1.360(11) .
C11 C12 1.359(11) .
C13 C14 1.368(9) .
C14 C15 1.376(10) .
C16 C17 1.378(10) .
C17 C18 1.382(10) .
C19 C20 1.395(10) .
C20 C21 1.382(10) .
C22 C23 1.371(10) .
C23 C24 1.396(10) .
C25 C26 1.369(11) .
C26 C27 1.389(11) 2_755
C27 C26 1.389(11) 2_755
C28 C29 1.364(11) .
C29 C30 1.386(11) .
C31 C32 1.367(12) .
C32 C33 1.372(12) .
C34 C35 1.374(12) .
C35 C36 1.375(12) .
C37 C38 1.372(12) .
C38 C39 1.362(13) .
C40 C41 1.345(13) .
C41 C42 1.375(17) .
C43 C44 1.46(3) .
C44 C45 1.37(2) .
C47 C48 1.515(9) .
C49 C50 1.508(10) .
C51 C52 1.517(10) .
C53 C54 1.518(10) .
C200 C201 1.525(16) .
C202 C205 1.3900 .
C202 C201 1.3900 .
C205 C203 1.3900 .
C203 C204 1.3900 .
C204 C206 1.3900 .
C206 C201 1.3900 .
C300 C301 1.510(18) .
C301 C302 1.3900 .
C301 C306 1.3900 .
C302 C303 1.3900 .
C303 C304 1.3900 .
C304 C305 1.3900 .
C305 C306 1.3900 .
C600 C601 1.452(18) .
C601 C602 1.3900 .
C601 C606 1.3900 .
C602 C603 1.3900 .
C603 C604 1.3900 .
C604 C605 1.3900 .
C605 C606 1.3900 .
C400 C401 1.54(2) .
C400 C802 2.05(6) .
C401 C802 1.36(5) .
C401 C402 1.3900 .
C401 C406 1.3900 .
C401 C801 1.48(5) .
C401 C803 1.75(7) .
C401 C806 1.94(5) .
C402 C403 1.3900 .
C402 C801 1.35(6) .
C402 C806 1.64(6) .
C402 C800 1.96(7) .
C403 C806 1.07(5) .
C403 C404 1.3900 .
C403 C801 1.68(6) .
C404 C806 0.85(5) .
C404 C405 1.3900 .
C404 C805 1.60(6) .
C405 C805 0.88(6) .
C405 C806 1.35(5) .
C405 C406 1.3900 .
C405 C804 1.57(7) .
C406 C804 0.92(5) .
C406 C803 1.03(5) .
C406 C805 1.41(5) .
C406 C802 1.56(5) .
C406 C806 1.83(4) .
C406 C801 1.89(5) .
C800 C801 1.519(13) .
C801 C802 1.3900 .
C801 C806 1.3900 .
C802 C803 1.3900 .
C803 C804 1.3900 .
C804 C805 1.3900 .
C805 C806 1.3900 .
