#------------------------------------------------------------------------------
#$Date: 2017-02-04 15:42:02 +0200 (Sat, 04 Feb 2017) $
#$Revision: 191552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/71/7227186.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_7227186
loop_
_publ_author_name
'Martínez-Benito, Carla'
'Pasán, Jorge'
'Martín, Tomás'
'Lago, Ana B.'
'Julve, Miguel'
'Ruiz-Pérez, Catalina'
_publ_section_title
;
 Tailor-made copper(ii) coordination polymers based on the C3 symmetric
 methanetriacetate as a ligand
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              376
_journal_paper_doi               10.1039/C6CE02351G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety
'3(C44 H40 Cu3 N6 O13), 3(C3 H7 N O), 13(H2 O)'
_chemical_formula_sum            'C141 H167 Cu9 N21 O55'
_chemical_formula_weight         3607.81
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      trigonal
_space_group_IT_number           146
_space_group_name_Hall           'R 3'
_space_group_name_H-M_alt        'R 3 :H'
_symmetry_space_group_name_Hall  'R 3'
_symmetry_space_group_name_H-M   'R 3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-15 deposited with the CCDC.
2016-11-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   22.535(3)
_cell_length_b                   22.535(3)
_cell_length_c                   29.635(6)
_cell_measurement_temperature    100(2)
_cell_volume                     13033(4)
_computing_cell_refinement       'HKL2000 (Otwinowski & Minor, 1997)'
_computing_data_collection       'MxCube (ESRF, 2006)'
_computing_data_reduction        'HKL2000 (Otwinowski & Minor, 1997)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9.6
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Single-axis HUBER diffractometer'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_detector       'ADSC Q210r CCD (binned mode)'
_diffrn_radiation_monochromator  'Si 111'
_diffrn_radiation_wavelength     0.7293
_diffrn_reflns_av_R_equivalents  0.0409
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            40435
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.950
_diffrn_reflns_theta_max         28.500
_diffrn_reflns_theta_min         1.855
_diffrn_source                   synchrotron
_diffrn_source_type              'ESRF-CRG BM16'
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       hexagonal-prism
_exptl_crystal_F_000             5583
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.674
_refine_diff_density_min         -0.963
_refine_diff_density_rms         0.140
_refine_ls_abs_structure_details
;
 Flack x determined using 6208 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.010(4)
_refine_ls_extinction_coef       0.0043(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         13469
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0654
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1324P)²+25.6710P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1803
_refine_ls_wR_factor_ref         0.1829
_reflns_Friedel_coverage         0.988
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.984
_reflns_number_gt                13019
_reflns_number_total             13469
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce02351g2.cif
_cod_data_source_block           compound_5
_cod_depositor_comments
'Adding full bibliography for 7227182--7227187.cif.'
_cod_original_cell_volume        13033(5)
_cod_database_code               7227186
_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           2013-4
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
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
Cu1 Cu 0.25903(3) 0.45235(3) 0.72259(2) 0.0314(2) Uani 1 1 d . . .
Cu2 Cu 0.21070(4) 0.44087(4) 0.87353(3) 0.0418(2) Uani 1 1 d . . .
Cu3 Cu 0.22002(5) 0.06155(4) 0.64952(4) 0.0491(3) Uani 1 1 d . . .
C1 C 0.3451(3) 0.4150(3) 0.6800(3) 0.0426(14) Uani 1 1 d . . .
C2 C 0.4049(4) 0.4025(4) 0.6738(4) 0.059(2) Uani 1 1 d . . .
H2A H 0.4411 0.4408 0.6575 0.071 Uiso 1 1 calc R U .
H2B H 0.4227 0.4006 0.7033 0.071 Uiso 1 1 calc R U .
C3 C 0.3853(4) 0.3369(3) 0.6485(3) 0.0481(17) Uani 1 1 d . . .
H3 H 0.3655 0.3385 0.6195 0.058 Uiso 1 1 calc R U .
C4 C 0.3318(4) 0.2738(4) 0.6744(3) 0.0522(18) Uani 1 1 d . . .
H4A H 0.3531 0.2684 0.7013 0.063 Uiso 1 1 calc DR U .
H4B H 0.2954 0.2820 0.6840 0.063 Uiso 1 1 calc R U .
C5 C 0.3004(3) 0.2074(4) 0.6478(3) 0.0471(16) Uani 1 1 d . . .
C6 C 0.4480(4) 0.3277(4) 0.6393(4) 0.059(2) Uani 1 1 d . . .
H6A H 0.4706 0.3298 0.6676 0.071 Uiso 1 1 calc R U .
H6B H 0.4325 0.2830 0.6260 0.071 Uiso 1 1 calc R U .
C7 C 0.4985(4) 0.3824(4) 0.6078(3) 0.055(2) Uani 1 1 d . . .
C8 C 0.2922(3) 0.5405(3) 0.65078(18) 0.0294(10) Uani 1 1 d . . .
C9 C 0.3407(3) 0.6056(3) 0.62509(18) 0.0281(9) Uani 1 1 d . . .
H9A H 0.3305 0.5986 0.5931 0.034 Uiso 1 1 calc R U .
H9B H 0.3875 0.6159 0.6294 0.034 Uiso 1 1 calc R U .
C10 C 0.3333 0.6667 0.6417(3) 0.0263(15) Uani 1 3 d S T P
H10 H 0.3333 0.6667 0.6748 0.032 Uiso 1 3 calc R U P
C11 C 0.2907(3) 0.5376(3) 0.81826(19) 0.0313(10) Uani 1 1 d . . .
C12 C 0.3396(3) 0.6058(3) 0.79741(19) 0.0283(10) Uani 1 1 d . . .
H12A H 0.3326 0.6022 0.7650 0.034 Uiso 1 1 calc R U .
H12B H 0.3860 0.6154 0.8030 0.034 Uiso 1 1 calc R U .
C13 C 0.3333 0.6667 0.8143(3) 0.0274(16) Uani 1 3 d S T P
H13 H 0.3333 0.6667 0.8474 0.033 Uiso 1 3 calc R U P
C14 C 0.1292(3) 0.0657(3) 0.7073(2) 0.0338(11) Uani 1 1 d . . .
C15 C 0.0640(3) 0.0647(3) 0.7213(2) 0.0364(12) Uani 1 1 d . . .
H15A H 0.0643 0.1049 0.7094 0.044 Uiso 1 1 calc R U .
H15B H 0.0623 0.0664 0.7540 0.044 Uiso 1 1 calc R U .
C16 C 0.0000 0.0000 0.7042(3) 0.0305(17) Uani 1 3 d S T P
H16 H 0.0000 0.0000 0.6711 0.037 Uiso 1 3 calc R U P
C17 C 0.2052(4) 0.3059(3) 0.7505(3) 0.0416(14) Uani 1 1 d . . .
H17 H 0.2501 0.3151 0.7479 0.050 Uiso 1 1 calc R U .
C18 C 0.1545(4) 0.2403(3) 0.7617(3) 0.0508(17) Uani 1 1 d . . .
H18 H 0.1654 0.2061 0.7666 0.061 Uiso 1 1 calc R U .
C19 C 0.0888(4) 0.2264(4) 0.7654(3) 0.056(2) Uani 1 1 d . . .
H19 H 0.0542 0.1824 0.7728 0.067 Uiso 1 1 calc R U .
C20 C 0.0733(4) 0.2781(4) 0.7583(3) 0.0476(15) Uani 1 1 d . . .
H20 H 0.0283 0.2692 0.7601 0.057 Uiso 1 1 calc R U .
C21 C 0.1268(3) 0.3437(3) 0.7483(2) 0.0381(12) Uani 1 1 d . . .
C22 C 0.1176(3) 0.4040(3) 0.7430(2) 0.0371(11) Uani 1 1 d . . .
C23 C 0.0580(4) 0.4024(4) 0.7519(3) 0.0484(15) Uani 1 1 d . . .
H23 H 0.0197 0.3624 0.7619 0.058 Uiso 1 1 calc R U .
C24 C 0.0559(4) 0.4635(4) 0.7457(3) 0.0487(15) Uani 1 1 d . . .
H24 H 0.0154 0.4639 0.7509 0.058 Uiso 1 1 calc R U .
C25 C 0.1132(4) 0.5217(4) 0.7321(3) 0.0434(14) Uani 1 1 d . . .
H25 H 0.1129 0.5626 0.7288 0.052 Uiso 1 1 calc R U .
C26 C 0.1715(3) 0.5184(3) 0.7234(2) 0.0352(11) Uani 1 1 d . . .
H26 H 0.2105 0.5576 0.7134 0.042 Uiso 1 1 calc R U .
C27 C 0.1694(6) 0.2933(4) 0.8803(4) 0.069(2) Uani 1 1 d . . .
H27 H 0.2160 0.3089 0.8826 0.082 Uiso 1 1 calc R U .
C28 C 0.1229(7) 0.2222(5) 0.8826(5) 0.076(3) Uani 1 1 d . . .
H28 H 0.1378 0.1906 0.8854 0.091 Uiso 1 1 calc R U .
C29 C 0.0547(7) 0.2023(6) 0.8806(5) 0.085(3) Uani 1 1 d . . .
H29 H 0.0222 0.1563 0.8843 0.102 Uiso 1 1 calc R U .
C30 C 0.0340(6) 0.2470(6) 0.8734(3) 0.076(3) Uani 1 1 d . . .
H30 H -0.0125 0.2322 0.8705 0.092 Uiso 1 1 calc R U .
C31 C 0.0824(5) 0.3163(6) 0.8704(3) 0.067(3) Uani 1 1 d . . .
C32 C 0.0671(4) 0.3714(6) 0.8661(3) 0.072(3) Uani 1 1 d . . .
C33 C -0.0027(6) 0.3613(10) 0.8631(5) 0.102(5) Uani 1 1 d . . .
H33 H -0.0403 0.3172 0.8628 0.123 Uiso 1 1 calc R U .
C34 C -0.0117(9) 0.4115(12) 0.8611(6) 0.116(6) Uani 1 1 d . . .
H34 H -0.0562 0.4038 0.8590 0.139 Uiso 1 1 calc R U .
C35 C 0.0485(9) 0.4861(11) 0.8619(6) 0.115(6) Uani 1 1 d . . .
H35 H 0.0429 0.5243 0.8616 0.137 Uiso 1 1 calc R U .
C36 C 0.1126(6) 0.4898(8) 0.8630(4) 0.079(3) Uani 1 1 d . . .
H36 H 0.1515 0.5330 0.8618 0.094 Uiso 1 1 calc R U .
C37 C 0.3613(5) 0.0782(6) 0.6510(4) 0.072(3) Uani 1 1 d . . .
H37 H 0.3778 0.1248 0.6548 0.086 Uiso 1 1 calc R U .
C38 C 0.4081(6) 0.0544(7) 0.6490(4) 0.081(3) Uani 1 1 d . . .
H38 H 0.4548 0.0844 0.6525 0.098 Uiso 1 1 calc R U .
C40 C 0.3835(6) -0.0136(7) 0.6418(4) 0.072(3) Uani 1 1 d . . .
H40 H 0.4141 -0.0298 0.6390 0.087 Uiso 1 1 calc R U .
C41 C 0.3143(5) -0.0588(6) 0.6388(3) 0.062(2) Uani 1 1 d . . .
H41 H 0.2973 -0.1055 0.6349 0.074 Uiso 1 1 calc R U .
C42 C 0.2709(5) -0.0317(4) 0.6417(3) 0.0520(18) Uani 1 1 d . . .
C43 C 0.1965(5) -0.0740(4) 0.6359(3) 0.0499(17) Uani 1 1 d . . .
C44 C 0.1615(6) -0.1440(5) 0.6293(3) 0.060(2) Uani 1 1 d . . .
H44 H 0.1848 -0.1684 0.6303 0.072 Uiso 1 1 calc R U .
C45 C 0.0908(6) -0.1782(4) 0.6210(3) 0.066(2) Uani 1 1 d . . .
H45 H 0.0666 -0.2254 0.6163 0.079 Uiso 1 1 calc R U .
C46 C 0.0580(6) -0.1406(5) 0.6200(3) 0.065(2) Uani 1 1 d . . .
H46 H 0.0112 -0.1616 0.6143 0.078 Uiso 1 1 calc R U .
C47 C 0.0968(4) -0.0698(4) 0.6277(3) 0.0532(17) Uani 1 1 d . . .
H47 H 0.0746 -0.0444 0.6273 0.064 Uiso 1 1 calc R U .
N1 N 0.1918(3) 0.3567(2) 0.74313(18) 0.0341(10) Uani 1 1 d . . .
N2 N 0.1742(3) 0.4611(3) 0.72879(17) 0.0334(10) Uani 1 1 d . . .
N3 N 0.1488(4) 0.3389(4) 0.8751(3) 0.0586(17) Uani 1 1 d . . .
N4 N 0.1213(4) 0.4367(5) 0.8657(3) 0.062(2) Uani 1 1 d . . .
N5 N 0.2936(4) 0.0357(4) 0.6476(3) 0.0558(16) Uani 1 1 d . . .
N6 N 0.1637(4) -0.0376(3) 0.6353(2) 0.0479(13) Uani 1 1 d . . .
O1 O 0.3356(2) 0.4338(2) 0.71905(18) 0.0410(10) Uani 1 1 d . . .
O2 O 0.3084(3) 0.4075(3) 0.6478(2) 0.0592(15) Uani 1 1 d . . .
O3 O 0.2826(3) 0.1543(3) 0.6689(2) 0.0595(15) Uani 1 1 d . . .
O4 O 0.2918(4) 0.2081(4) 0.6063(3) 0.074(2) Uani 1 1 d . . .
O5 O 0.5531(3) 0.4310(3) 0.6226(3) 0.0633(16) Uani 1 1 d . . .
O6 O 0.4829(3) 0.3772(3) 0.5657(2) 0.0546(14) Uani 1 1 d . . .
O7 O 0.3121(2) 0.53886(19) 0.69144(13) 0.0309(8) Uani 1 1 d . . .
O8 O 0.2380(2) 0.4952(2) 0.63400(15) 0.0358(9) Uani 1 1 d . . .
O9 O 0.2765(2) 0.4829(2) 0.79824(15) 0.0372(9) Uani 1 1 d . . .
O10 O 0.2653(3) 0.5373(2) 0.85677(15) 0.0417(10) Uani 1 1 d . . .
O11 O 0.1399(3) 0.0686(2) 0.66488(17) 0.0424(10) Uani 1 1 d . . .
O12 O 0.1676(3) 0.0620(3) 0.73585(19) 0.0479(11) Uani 1 1 d . . .
O1W O 0.2070(6) 0.0835(6) 0.5738(3) 0.089(2) Uani 1 1 d . . .
C48 C -0.1121(8) 0.2044(8) 0.7668(6) 0.104(6) Uani 1 1 d D . .
H48 H -0.0982 0.1879 0.7427 0.124 Uiso 1 1 calc R U .
C49 C -0.167(3) 0.2005(12) 0.8405(9) 0.35(4) Uani 1 1 d . . .
H49A H -0.1366 0.2486 0.8357 0.520 Uiso 1 1 calc R U .
H49B H -0.1480 0.1844 0.8633 0.520 Uiso 1 1 calc R U .
H49C H -0.2108 0.1928 0.8502 0.520 Uiso 1 1 calc R U .
C50 C -0.2176(11) 0.0880(10) 0.7891(8) 0.141(9) Uani 1 1 d . . .
H50A H -0.1887 0.0683 0.7852 0.212 Uiso 1 1 calc DR U .
H50B H -0.2450 0.0799 0.7626 0.212 Uiso 1 1 calc DR U .
H50C H -0.2470 0.0673 0.8147 0.212 Uiso 1 1 calc DR U .
N7 N -0.1751(7) 0.1617(8) 0.7966(5) 0.104(4) Uani 1 1 d D . .
O13 O -0.0835(7) 0.2629(9) 0.7799(7) 0.173(8) Uani 1 1 d D . .
O2W O 0.1384(5) 0.0808(6) 0.8233(3) 0.091(3) Uani 1 1 d . . .
O3W O 0.2312(5) 0.1179(6) 0.8859(3) 0.092(3) Uani 1 1 d . . .
O4W O 0.3028(7) 0.3901(7) 0.5588(5) 0.118(4) Uani 1 1 d . . .
O6W O 0.0631(8) 0.6345(10) 0.8148(6) 0.166(8) Uani 1 1 d . . .
O5W O 0.3333 0.6667 0.5104(3) 0.074(3) Uani 1 3 d S T P
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'
Cu Cu 0.3201 1.2651 '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'
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
O7 Cu1 O1 91.29(18) . .
O7 Cu1 N1 167.9(2) . .
O1 Cu1 N1 93.4(2) . .
O7 Cu1 N2 94.76(19) . .
O1 Cu1 N2 173.9(2) . .
N1 Cu1 N2 80.5(2) . .
O7 Cu1 O9 103.53(16) . .
O1 Cu1 O9 94.5(2) . .
N1 Cu1 O9 87.18(18) . .
N2 Cu1 O9 84.95(19) . .
O6 Cu2 O10 92.8(2) 5 .
O6 Cu2 N4 163.5(3) 5 .
O10 Cu2 N4 94.8(3) . .
O6 Cu2 N3 94.9(3) 5 .
O10 Cu2 N3 166.3(3) . .
N4 Cu2 N3 80.8(4) . .
O6 Cu2 C7 29.7(3) 5 5
O10 Cu2 C7 95.3(2) . 5
N4 Cu2 C7 134.7(3) . 5
N3 Cu2 C7 97.0(3) . 5
O3 Cu3 O11 92.8(2) . .
O3 Cu3 N6 171.6(3) . .
O11 Cu3 N6 92.5(2) . .
O3 Cu3 N5 93.4(3) . .
O11 Cu3 N5 164.3(3) . .
N6 Cu3 N5 79.9(3) . .
O3 Cu3 O1W 99.0(3) . .
O11 Cu3 O1W 89.3(3) . .
N6 Cu3 O1W 87.6(3) . .
N5 Cu3 O1W 104.0(3) . .
O2 C1 O1 122.5(6) . .
O2 C1 C2 118.9(7) . .
O1 C1 C2 118.6(7) . .
C3 C2 C1 112.9(6) . .
C2 C3 C4 111.6(7) . .
C2 C3 C6 112.2(6) . .
C4 C3 C6 108.2(6) . .
C5 C4 C3 114.7(6) . .
O3 C5 O4 122.6(8) . .
O3 C5 C4 117.5(8) . .
O4 C5 C4 119.9(8) . .
C7 C6 C3 111.4(6) . .
O5 C7 O6 121.7(8) . .
O5 C7 C6 120.6(10) . .
O6 C7 C6 117.6(8) . .
O5 C7 Cu2 73.2(5) . 9_554
O6 C7 Cu2 48.5(4) . 9_554
C6 C7 Cu2 166.1(7) . 9_554
O8 C8 O7 124.3(5) . .
O8 C8 C9 122.0(5) . .
O7 C8 C9 113.7(5) . .
C8 C9 C10 110.7(4) . .
C9 C10 C9 110.3(4) 3_565 2_665
C9 C10 C9 110.3(4) 3_565 .
C9 C10 C9 110.3(4) 2_665 .
O9 C11 O10 121.6(5) . .
O9 C11 C12 120.3(5) . .
O10 C11 C12 118.1(5) . .
C11 C12 C13 115.6(4) . .
C12 C13 C12 109.9(4) 3_565 .
C12 C13 C12 109.9(4) 3_565 2_665
C12 C13 C12 109.9(4) . 2_665
O12 C14 O11 123.7(6) . .
O12 C14 C15 120.8(6) . .
O11 C14 C15 115.4(6) . .
C14 C15 C16 111.5(5) . .
C15 C16 C15 109.7(4) 3 .
C15 C16 C15 109.7(4) 3 2
C15 C16 C15 109.7(4) . 2
N1 C17 C18 122.3(7) . .
C19 C18 C17 119.4(7) . .
C18 C19 C20 119.8(6) . .
C19 C20 C21 118.3(7) . .
N1 C21 C20 121.6(6) . .
N1 C21 C22 114.9(5) . .
C20 C21 C22 123.5(6) . .
N2 C22 C23 122.6(6) . .
N2 C22 C21 114.2(5) . .
C23 C22 C21 123.2(6) . .
C22 C23 C24 117.8(7) . .
C25 C24 C23 119.9(6) . .
C24 C25 C26 118.3(6) . .
N2 C26 C25 122.5(6) . .
N3 C27 C28 122.5(11) . .
C29 C28 C27 116.2(11) . .
C30 C29 C28 121.7(11) . .
C29 C30 C31 119.2(12) . .
N3 C31 C30 121.8(11) . .
N3 C31 C32 112.6(9) . .
C30 C31 C32 125.4(10) . .
N4 C32 C31 117.2(8) . .
N4 C32 C33 118.4(13) . .
C31 C32 C33 124.3(11) . .
C34 C33 C32 120.5(16) . .
C33 C34 C35 122.3(14) . .
C36 C35 C34 112.5(14) . .
N4 C36 C35 124.6(15) . .
N5 C37 C38 121.9(11) . .
C40 C38 C37 118.5(11) . .
C38 C40 C41 121.1(9) . .
C40 C41 C42 117.3(10) . .
N5 C42 C41 123.2(9) . .
N5 C42 C43 114.4(7) . .
C41 C42 C43 122.4(8) . .
N6 C43 C44 121.3(9) . .
N6 C43 C42 113.7(7) . .
C44 C43 C42 124.9(8) . .
C43 C44 C45 119.7(8) . .
C46 C45 C44 118.5(8) . .
C45 C46 C47 118.5(10) . .
N6 C47 C46 122.8(9) . .
C17 N1 C21 118.6(5) . .
C17 N1 Cu1 126.5(4) . .
C21 N1 Cu1 114.9(4) . .
C26 N2 C22 118.9(6) . .
C26 N2 Cu1 125.8(4) . .
C22 N2 Cu1 115.0(4) . .
C31 N3 C27 118.5(9) . .
C31 N3 Cu2 116.3(7) . .
C27 N3 Cu2 125.2(7) . .
C36 N4 C32 121.6(10) . .
C36 N4 Cu2 125.3(9) . .
C32 N4 Cu2 113.0(7) . .
C37 N5 C42 118.0(8) . .
C37 N5 Cu3 126.9(7) . .
C42 N5 Cu3 115.2(6) . .
C47 N6 C43 119.2(7) . .
C47 N6 Cu3 124.4(5) . .
C43 N6 Cu3 116.4(6) . .
C1 O1 Cu1 115.2(5) . .
C5 O3 Cu3 127.5(6) . .
C7 O6 Cu2 101.8(5) . 9_554
C8 O7 Cu1 115.2(3) . .
C11 O9 Cu1 132.0(4) . .
C11 O10 Cu2 105.4(4) . .
C14 O11 Cu3 112.7(4) . .
O13 C48 N7 108.7(16) . .
C50 N7 C49 127.0(16) . .
C50 N7 C48 120.1(17) . .
C49 N7 C48 108.8(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 1.937(4) .
Cu1 O1 1.970(5) .
Cu1 N1 2.011(5) .
Cu1 N2 2.027(5) .
Cu1 O9 2.320(5) .
Cu2 O6 1.949(6) 5
Cu2 O10 1.951(5) .
Cu2 N4 1.982(7) .
Cu2 N3 2.005(8) .
Cu2 C7 2.546(9) 5
Cu3 O3 1.933(6) .
Cu3 O11 1.945(5) .
Cu3 N6 1.986(7) .
Cu3 N5 2.014(7) .
Cu3 O1W 2.347(9) .
C1 O2 1.217(10) .
C1 O1 1.287(9) .
C1 C2 1.518(9) .
C2 C3 1.515(10) .
C3 C4 1.532(10) .
C3 C6 1.552(9) .
C4 C5 1.519(10) .
C5 O3 1.226(10) .
C5 O4 1.244(12) .
C6 C7 1.511(11) .
C7 O5 1.247(11) .
C7 O6 1.287(12) .
C7 Cu2 2.546(9) 9_554
C8 O8 1.239(7) .
C8 O7 1.293(7) .
C8 C9 1.524(7) .
C9 C10 1.546(6) .
C10 C9 1.546(6) 3_565
C10 C9 1.546(6) 2_665
C11 O9 1.257(7) .
C11 O10 1.275(7) .
C11 C12 1.505(7) .
C12 C13 1.532(6) .
C13 C12 1.532(6) 3_565
C13 C12 1.532(6) 2_665
C14 O12 1.243(8) .
C14 O11 1.274(8) .
C14 C15 1.516(8) .
C15 C16 1.536(7) .
C16 C15 1.536(7) 3
C16 C15 1.536(7) 2
C17 N1 1.339(8) .
C17 C18 1.383(9) .
C18 C19 1.355(13) .
C19 C20 1.391(12) .
C20 C21 1.394(9) .
C21 N1 1.353(8) .
C21 C22 1.481(9) .
C22 N2 1.348(8) .
C22 C23 1.351(10) .
C23 C24 1.414(11) .
C24 C25 1.362(11) .
C25 C26 1.378(9) .
C26 N2 1.331(8) .
C27 N3 1.330(13) .
C27 C28 1.411(13) .
C28 C29 1.371(19) .
C29 C30 1.32(2) .
C30 C31 1.391(14) .
C31 N3 1.326(13) .
C31 C32 1.450(18) .
C32 N4 1.364(15) .
C32 C33 1.477(16) .
C33 C34 1.25(3) .
C34 C35 1.54(3) .
C35 C36 1.405(16) .
C36 N4 1.309(15) .
C37 N5 1.339(12) .
C37 C38 1.403(17) .
C38 C40 1.360(19) .
C40 C41 1.375(16) .
C41 C42 1.391(12) .
C42 N5 1.351(11) .
C42 C43 1.466(13) .
C43 N6 1.350(10) .
C43 C44 1.381(12) .
C44 C45 1.401(16) .
C45 C46 1.377(16) .
C46 C47 1.402(12) .
C47 N6 1.327(12) .
O6 Cu2 1.949(6) 9_554
C48 O13 1.206(18) .
C48 N7 1.53(2) .
C49 N7 1.53(3) .
C50 N7 1.46(2) .
