#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:47:46 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179990 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/84/7028488.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_7028488
loop_
_publ_author_name
'Ghosh, Aloke Kumar'
'Pait, Moumita'
'Clérac, Rodolphe'
'Mathonière, Corine'
'Bertolasi, Valerio'
'Bauzá, Antonio'
'Frontera, Antonio'
'Pramanik, Kausikisankar'
'Ray, Debashis'
_publ_section_title
;
 A dodecanuclear copper(ii) cage self-assembled from six dicopper building
 units.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4076
_journal_page_last               4085
_journal_paper_doi               10.1039/c3dt53144a
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C46 H69 Cu6 N7 O18'
_chemical_formula_weight         1389.32
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           147
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3'
_symmetry_space_group_name_H-M   'P -3'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   24.6656(14)
_cell_length_b                   24.6656(14)
_cell_length_c                   16.6985(9)
_cell_measurement_reflns_used    920
_cell_measurement_temperature    295
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.55
_cell_volume                     8798.2(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'ORTEPIII (Burnett & Johnson, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PARST (Nardelli, 1995), PLATON (Spek, 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'ω 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  0.0810
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            104595
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.55
_exptl_absorpt_coefficient_mu    2.208
_exptl_absorpt_correction_T_max  0.675
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4272
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.820
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     687
_refine_ls_number_reflns         10338
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1042P)²+3.3012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1589
_refine_ls_wR_factor_ref         0.1764
_reflns_number_gt                7121
_reflns_number_total             10338
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c3dt53144a.txt
_cod_data_source_block           drag037
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to
/usr/data/users/saulius/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_cell_volume        8798.1(9)
_cod_original_sg_symbol_H-M      P-3
_cod_database_code               7028488
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.39602(4) 0.58917(4) 0.54371(5) 0.0554(2) Uani 1 1 d . . .
Cu2 Cu 0.50102(3) 0.64726(4) 0.66235(4) 0.04638(19) Uani 1 1 d . . .
O1 O 0.49164(17) 0.63588(19) 0.5477(2) 0.0471(10) Uani 1 1 d . . .
O2 O 0.33515(18) 0.50029(17) 0.5497(2) 0.0412(9) Uani 1 1 d . . .
O4 O 0.41055(17) 0.58939(17) 0.6574(2) 0.0406(9) Uani 1 1 d . . .
H4A H 0.3879 0.6055 0.6874 0.049 Uiso 1 1 d . . .
N1 N 0.3972(2) 0.5938(2) 0.4270(3) 0.0477(13) Uani 1 1 d . . .
N2 N 0.5937(2) 0.6943(3) 0.6521(3) 0.0589(15) Uani 1 1 d . . .
C1 C 0.5321(3) 0.6690(3) 0.4903(3) 0.0414(14) Uani 1 1 d . . .
C2 C 0.5962(3) 0.7078(3) 0.5064(4) 0.0503(16) Uani 1 1 d . . .
C3 C 0.6368(3) 0.7406(3) 0.4431(4) 0.0575(18) Uani 1 1 d . . .
H3 H 0.6793 0.7650 0.4542 0.069 Uiso 1 1 calc R . .
C4 C 0.6181(3) 0.7389(4) 0.3683(5) 0.070(2) Uani 1 1 d . . .
C5 C 0.5543(3) 0.6997(3) 0.3514(4) 0.0580(18) Uani 1 1 d . . .
H5 H 0.5405 0.6963 0.2988 0.070 Uiso 1 1 calc R . .
C6 C 0.5110(3) 0.6655(3) 0.4111(4) 0.0445(15) Uani 1 1 d . . .
C7 C 0.6638(4) 0.7748(5) 0.3002(5) 0.107(3) Uani 1 1 d . . .
H7A H 0.6835 0.7519 0.2822 0.160 Uiso 1 1 calc R . .
H7B H 0.6952 0.8152 0.3192 0.160 Uiso 1 1 calc R . .
H7C H 0.6414 0.7799 0.2565 0.160 Uiso 1 1 calc R . .
C8 C 0.4458(3) 0.6258(3) 0.3842(4) 0.0467(15) Uani 1 1 d . . .
H8 H 0.4392 0.6238 0.3292 0.056 Uiso 1 1 calc R . .
C9 C 0.3365(3) 0.5562(3) 0.3870(4) 0.0562(18) Uani 1 1 d . . .
H9A H 0.3420 0.5616 0.3294 0.067 Uiso 1 1 calc R . .
H9B H 0.3079 0.5702 0.4037 0.067 Uiso 1 1 calc R . .
C10 C 0.3097(3) 0.4884(3) 0.4079(4) 0.0563(18) Uani 1 1 d . . .
H10A H 0.3416 0.4769 0.3989 0.068 Uiso 1 1 calc R . .
H10B H 0.2752 0.4635 0.3718 0.068 Uiso 1 1 calc R . .
C11 C 0.2863(3) 0.4715(3) 0.4941(4) 0.0546(17) Uani 1 1 d . . .
H11A H 0.2557 0.4844 0.5044 0.065 Uiso 1 1 calc R . .
H11B H 0.2656 0.4265 0.5007 0.065 Uiso 1 1 calc R . .
C12 C 0.6221(3) 0.7150(3) 0.5856(4) 0.0590(18) Uani 1 1 d . . .
H12 H 0.6655 0.7379 0.5887 0.071 Uiso 1 1 calc R . .
C13 C 0.6333(4) 0.7122(5) 0.7256(5) 0.090(3) Uani 1 1 d . . .
H13A H 0.6758 0.7437 0.7117 0.108 Uiso 1 1 calc R . .
H13B H 0.6177 0.7306 0.7639 0.108 Uiso 1 1 calc R . .
C14 C 0.6343(6) 0.6603(6) 0.7622(7) 0.131(4) Uani 1 1 d . B .
H14A H 0.5915 0.6285 0.7743 0.157 Uiso 1 1 calc R . .
H14B H 0.6565 0.6742 0.8127 0.157 Uiso 1 1 calc R . .
C15 C 0.6633(6) 0.6312(7) 0.7147(9) 0.150(5) Uani 1 1 d . . .
H15A H 0.6437 0.5875 0.7298 0.180 Uiso 1 1 calc R A 1
H15B H 0.6534 0.6326 0.6588 0.180 Uiso 1 1 calc R A 1
O3 O 0.7237(8) 0.6555(7) 0.7207(9) 0.190(5) Uiso 0.75 1 d P B 1
H3A H 0.7412 0.6925 0.7079 0.285 Uiso 0.75 1 calc PR B 1
O3' O 0.686(2) 0.595(2) 0.773(3) 0.220(19) Uiso 0.25 1 d P B 2
H3' H 0.6563 0.5670 0.7968 0.331 Uiso 0.25 1 calc PR B 2
Cu3 Cu 0.31941(3) 0.48434(3) 0.66252(4) 0.03884(18) Uani 1 1 d . . .
Cu4 Cu 0.25003(4) 0.51874(4) 0.78038(4) 0.0489(2) Uani 1 1 d . . .
O5 O 0.30263(18) 0.47923(18) 0.7778(2) 0.0417(9) Uani 1 1 d . . .
O6 O 0.16462(18) 0.50145(18) 0.7747(2) 0.0433(9) Uani 1 1 d . . .
O8 O 0.25444(16) 0.50808(17) 0.6659(2) 0.0378(9) Uani 1 1 d . . .
H8A H 0.2676 0.5470 0.6374 0.045 Uiso 1 1 d . . .
N3 N 0.3621(2) 0.4354(2) 0.6767(3) 0.0505(13) Uani 1 1 d . . .
N4 N 0.2583(2) 0.5293(2) 0.8961(3) 0.0480(13) Uani 1 1 d . . .
C16 C 0.3283(3) 0.4649(3) 0.8374(4) 0.0439(14) Uani 1 1 d . . .
C17 C 0.3617(3) 0.4341(3) 0.8227(4) 0.0532(16) Uani 1 1 d . . .
C18 C 0.3874(4) 0.4179(4) 0.8889(5) 0.075(2) Uani 1 1 d . . .
H18 H 0.4085 0.3961 0.8789 0.091 Uiso 1 1 calc R . .
C19 C 0.3826(4) 0.4324(4) 0.9639(5) 0.078(2) Uani 1 1 d . . .
C20 C 0.3493(3) 0.4630(3) 0.9798(4) 0.066(2) Uani 1 1 d . . .
H20 H 0.3455 0.4731 1.0324 0.079 Uiso 1 1 calc R . .
C21 C 0.3208(3) 0.4791(3) 0.9172(4) 0.0459(15) Uani 1 1 d . . .
C22 C 0.4136(6) 0.4168(7) 1.0330(6) 0.150(5) Uani 1 1 d . . .
H22A H 0.3946 0.4179 1.0827 0.225 Uiso 1 1 calc R . .
H22B H 0.4575 0.4471 1.0344 0.225 Uiso 1 1 calc R . .
H22C H 0.4080 0.3758 1.0251 0.225 Uiso 1 1 calc R . .
C23 C 0.2870(3) 0.5106(3) 0.9417(4) 0.0486(15) Uani 1 1 d . . .
H23 H 0.2863 0.5179 0.9962 0.058 Uiso 1 1 calc R . .
C24 C 0.2257(3) 0.5589(3) 0.9339(4) 0.0575(18) Uani 1 1 d . . .
H24A H 0.2442 0.6018 0.9156 0.069 Uiso 1 1 calc R . .
H24B H 0.2309 0.5595 0.9915 0.069 Uiso 1 1 calc R . .
C25 C 0.1566(3) 0.5238(3) 0.9135(4) 0.0549(17) Uani 1 1 d . . .
H25A H 0.1401 0.4798 0.9250 0.066 Uiso 1 1 calc R . .
H25B H 0.1353 0.5386 0.9484 0.066 Uiso 1 1 calc R . .
C26 C 0.1414(3) 0.5300(3) 0.8295(3) 0.0522(16) Uani 1 1 d . . .
H26A H 0.0963 0.5104 0.8237 0.063 Uiso 1 1 calc R . .
H26B H 0.1596 0.5740 0.8164 0.063 Uiso 1 1 calc R . .
C27 C 0.3735(3) 0.4186(3) 0.7439(4) 0.0605(18) Uani 1 1 d . . .
H27 H 0.3917 0.3934 0.7418 0.073 Uiso 1 1 calc R . .
C28 C 0.3859(4) 0.4173(3) 0.6061(4) 0.067(2) Uani 1 1 d . . .
H28A H 0.3560 0.4055 0.5626 0.081 Uiso 1 1 calc R . .
H28B H 0.3898 0.3812 0.6196 0.081 Uiso 1 1 calc R . .
C29 C 0.4486(4) 0.4698(4) 0.5787(5) 0.080(2) Uani 1 1 d . D .
H29A H 0.4625 0.4542 0.5347 0.095 Uiso 1 1 calc R . .
H29B H 0.4421 0.5027 0.5574 0.095 Uiso 1 1 calc R . .
C30 C 0.4994(5) 0.4982(7) 0.6365(8) 0.131(5) Uani 1 1 d . . .
H30A H 0.5045 0.4648 0.6592 0.158 Uiso 1 1 calc R C 3
H30B H 0.5374 0.5251 0.6068 0.158 Uiso 1 1 calc R C 3
O7 O 0.4971(6) 0.5278(6) 0.6903(9) 0.097(4) Uiso 0.50 1 d P D 3
H7 H 0.5285 0.5402 0.7181 0.146 Uiso 0.50 1 calc PR D 3
O7' O 0.5102(8) 0.4599(8) 0.6778(11) 0.147(6) Uiso 0.50 1 d P D 4
H7' H 0.5393 0.4799 0.7087 0.221 Uiso 0.50 1 calc PR D 4
N1A N 0.3333 0.6667 0.5544(5) 0.048(2) Uani 1 3 d S . .
O1A O 0.38919(19) 0.6768(2) 0.5552(3) 0.0564(11) Uani 1 1 d . . .
N1B N 0.3333 0.6667 0.7667(5) 0.046(2) Uani 1 3 d S . .
O1B O 0.3419(2) 0.6209(2) 0.7669(3) 0.0653(13) Uani 1 1 d . . .
Cu5 Cu 0.14060(4) 0.07635(4) 0.88047(4) 0.0505(2) Uani 1 1 d . . .
Cu6 Cu 0.16619(3) 0.18083(3) 0.99440(4) 0.03822(17) Uani 1 1 d . . .
O9 O 0.17058(19) 0.16873(16) 0.8798(2) 0.0439(10) Uani 1 1 d . . .
O10 O 0.18013(18) 0.02624(17) 0.8909(2) 0.0404(9) Uani 1 1 d . . .
O11 O 0.1517(4) 0.3852(4) 0.9915(5) 0.150(3) Uani 1 1 d . . .
H11 H 0.1642 0.4118 1.0269 0.224 Uiso 1 1 calc R . .
O12 O 0.15060(17) 0.09502(16) 0.9939(2) 0.0391(9) Uani 1 1 d . . .
H12B H 0.1125 0.0673 1.0231 0.047 Uiso 1 1 d . . .
N5 N 0.1378(2) 0.0728(2) 0.7640(3) 0.0457(12) Uani 1 1 d . . .
N6 N 0.1991(2) 0.2715(2) 0.9790(3) 0.0470(12) Uani 1 1 d . . .
C31 C 0.1783(2) 0.2057(2) 0.8192(3) 0.0376(13) Uani 1 1 d . . .
C32 C 0.1970(3) 0.2693(3) 0.8313(4) 0.0469(15) Uani 1 1 d . . .
C33 C 0.2054(3) 0.3082(3) 0.7658(4) 0.0524(16) Uani 1 1 d . . .
H33 H 0.2188 0.3502 0.7745 0.063 Uiso 1 1 calc R . .
C34 C 0.1942(3) 0.2853(3) 0.6882(4) 0.0541(17) Uani 1 1 d . . .
C35 C 0.1769(3) 0.2235(3) 0.6764(4) 0.0489(15) Uani 1 1 d . . .
H35 H 0.1706 0.2083 0.6242 0.059 Uiso 1 1 calc R . .
C36 C 0.1682(3) 0.1827(3) 0.7391(3) 0.0438(14) Uani 1 1 d . . .
C37 C 0.2033(4) 0.3270(3) 0.6169(4) 0.076(2) Uani 1 1 d . . .
H37A H 0.2095 0.3665 0.6353 0.113 Uiso 1 1 calc R . .
H37B H 0.1668 0.3073 0.5833 0.113 Uiso 1 1 calc R . .
H37C H 0.2392 0.3335 0.5869 0.113 Uiso 1 1 calc R . .
C38 C 0.1495(3) 0.1185(3) 0.7178(4) 0.0470(15) Uani 1 1 d . . .
H38 H 0.1455 0.1096 0.6632 0.056 Uiso 1 1 calc R . .
C39 C 0.1220(3) 0.0120(3) 0.7287(4) 0.0508(16) Uani 1 1 d . . .
H39A H 0.1211 0.0147 0.6708 0.061 Uiso 1 1 calc R . .
H39B H 0.0807 -0.0196 0.7465 0.061 Uiso 1 1 calc R . .
C40 C 0.1688(3) -0.0071(3) 0.7522(4) 0.0563(17) Uani 1 1 d . . .
H40A H 0.2105 0.0272 0.7407 0.068 Uiso 1 1 calc R . .
H40B H 0.1620 -0.0424 0.7194 0.068 Uiso 1 1 calc R . .
C41 C 0.1656(3) -0.0252(3) 0.8404(3) 0.0478(15) Uani 1 1 d . . .
H41A H 0.1239 -0.0591 0.8527 0.057 Uiso 1 1 calc R . .
H41B H 0.1949 -0.0398 0.8502 0.057 Uiso 1 1 calc R . .
C42 C 0.2077(3) 0.2976(3) 0.9104(4) 0.0513(16) Uani 1 1 d . . .
H42 H 0.2228 0.3405 0.9112 0.062 Uiso 1 1 calc R . .
C43 C 0.2104(3) 0.3127(3) 1.0489(4) 0.065(2) Uani 1 1 d . . .
H43A H 0.2309 0.3020 1.0904 0.077 Uiso 1 1 calc R . .
H43B H 0.2387 0.3557 1.0330 0.077 Uiso 1 1 calc R . .
C44 C 0.1536(4) 0.3086(4) 1.0821(5) 0.076(2) Uani 1 1 d . . .
H44A H 0.1650 0.3355 1.1288 0.092 Uiso 1 1 calc R . .
H44B H 0.1262 0.2660 1.0999 0.092 Uiso 1 1 calc R . .
C45 C 0.1176(5) 0.3266(5) 1.0252(7) 0.110(3) Uani 1 1 d . . .
H45A H 0.1009 0.2959 0.9825 0.132 Uiso 1 1 calc R . .
H45B H 0.0824 0.3246 1.0539 0.132 Uiso 1 1 calc R . .
N1C N 0.0000 0.0000 0.8888(5) 0.045(2) Uani 1 3 d S . .
O1C O 0.0363(2) 0.05809(19) 0.8890(3) 0.0734(15) Uani 1 1 d . . .
O1H O 0.7340(7) 0.5506(7) 0.8086(9) 0.215(6) Uiso 0.75 1 d P . .
O1H' O 0.779(2) 0.522(2) 0.876(3) 0.186(17) Uiso 0.25 1 d P . .
O2H O 0.2941(7) 0.8272(8) 0.1156(9) 0.252(6) Uiso 1 1 d . . .
C1E' C 0.1183(13) 0.9362(14) 0.5036(19) 0.174(11) Uiso 0.50 1 d PD . .
O1E' O 0.1859(10) 0.9759(9) 0.5381(11) 0.171(7) Uiso 0.50 1 d PD . .
C1E C 0.0766(15) 0.8589(14) 0.4473(19) 0.188(13) Uiso 0.50 1 d PD . .
O1E O 0.0466(10) 0.7876(10) 0.4300(12) 0.185(8) Uiso 0.50 1 d PD . .
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
O4 Cu1 O2 89.43(16) . .
O4 Cu1 N1 169.76(18) . .
O2 Cu1 N1 95.63(19) . .
O4 Cu1 O1 78.82(16) . .
O2 Cu1 O1 131.07(17) . .
N1 Cu1 O1 91.17(18) . .
O4 Cu1 O1A 90.93(16) . .
O2 Cu1 O1A 133.61(16) . .
N1 Cu1 O1A 91.99(19) . .
O1 Cu1 O1A 94.30(16) . .
O4 Cu1 Cu2 39.99(11) . .
O2 Cu1 Cu2 120.05(12) . .
N1 Cu1 Cu2 130.42(15) . .
O1 Cu1 Cu2 39.71(11) . .
O1A Cu1 Cu2 86.93(11) . .
O4 Cu1 Cu3 53.03(11) . .
O2 Cu1 Cu3 37.70(11) . .
N1 Cu1 Cu3 133.16(15) . .
O1 Cu1 Cu3 120.51(12) . .
O1A Cu1 Cu3 116.41(12) . .
Cu2 Cu1 Cu3 89.78(3) . .
O6 Cu2 O1 169.18(16) 2_665 .
O6 Cu2 O4 92.80(16) 2_665 .
O1 Cu2 O4 80.94(16) . .
O6 Cu2 N2 96.3(2) 2_665 .
O1 Cu2 N2 91.1(2) . .
O4 Cu2 N2 168.6(2) . .
O6 Cu2 Cu1 129.38(12) 2_665 .
O1 Cu2 Cu1 42.53(11) . .
O4 Cu2 Cu1 39.33(11) . .
N2 Cu2 Cu1 133.57(17) . .
C1 O1 Cu2 128.8(4) . .
C1 O1 Cu1 128.6(4) . .
Cu2 O1 Cu1 97.76(17) . .
C11 O2 Cu3 120.7(4) . .
C11 O2 Cu1 121.4(4) . .
Cu3 O2 Cu1 104.13(18) . .
Cu1 O4 Cu2 100.68(17) . .
Cu1 O4 Cu3 87.71(14) . .
Cu2 O4 Cu3 151.82(19) . .
Cu1 O4 H4A 111.3(3) . .
Cu2 O4 H4A 111.1(3) . .
Cu3 O4 H4A 90.2(2) . .
C8 N1 C9 118.8(5) . .
C8 N1 Cu1 125.3(4) . .
C9 N1 Cu1 115.9(4) . .
C12 N2 C13 116.7(6) . .
C12 N2 Cu2 123.4(5) . .
C13 N2 Cu2 119.7(5) . .
O1 C1 C2 121.7(5) . .
O1 C1 C6 119.9(5) . .
C2 C1 C6 118.4(5) . .
C3 C2 C1 119.0(6) . .
C3 C2 C12 118.5(6) . .
C1 C2 C12 122.5(6) . .
C4 C3 C2 123.7(7) . .
C4 C3 H3 118.1 . .
C2 C3 H3 118.1 . .
C3 C4 C5 117.7(6) . .
C3 C4 C7 122.5(7) . .
C5 C4 C7 119.8(8) . .
C6 C5 C4 121.9(7) . .
C6 C5 H5 119.1 . .
C4 C5 H5 119.1 . .
C5 C6 C1 119.2(6) . .
C5 C6 C8 115.8(6) . .
C1 C6 C8 125.0(5) . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N1 C8 C6 128.1(6) . .
N1 C8 H8 116.0 . .
C6 C8 H8 116.0 . .
N1 C9 C10 109.9(5) . .
N1 C9 H9A 109.7 . .
C10 C9 H9A 109.7 . .
N1 C9 H9B 109.7 . .
C10 C9 H9B 109.7 . .
H9A C9 H9B 108.2 . .
C9 C10 C11 114.7(5) . .
C9 C10 H10A 108.6 . .
C11 C10 H10A 108.6 . .
C9 C10 H10B 108.6 . .
C11 C10 H10B 108.6 . .
H10A C10 H10B 107.6 . .
O2 C11 C10 111.9(5) . .
O2 C11 H11A 109.2 . .
C10 C11 H11A 109.2 . .
O2 C11 H11B 109.2 . .
C10 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N2 C12 C2 129.0(6) . .
N2 C12 H12 115.5 . .
C2 C12 H12 115.5 . .
C14 C13 N2 112.8(8) . .
C14 C13 H13A 109.0 . .
N2 C13 H13A 109.0 . .
C14 C13 H13B 109.0 . .
N2 C13 H13B 109.0 . .
H13A C13 H13B 107.8 . .
C13 C14 C15 115.8(11) . .
C13 C14 H14A 108.3 . .
C15 C14 H14A 108.3 . .
C13 C14 H14B 108.3 . .
C15 C14 H14B 108.3 . .
H14A C14 H14B 107.4 . .
O3 C15 C14 117.2(14) . .
O3 C15 O3' 64.3(18) . .
C14 C15 O3' 110(2) . .
O3 C15 H15A 108.0 . .
C14 C15 H15A 108.0 . .
O3' C15 H15A 48.6 . .
O3 C15 H15B 108.0 . .
C14 C15 H15B 108.0 . .
O3' C15 H15B 139.9 . .
H15A C15 H15B 107.2 . .
C15 O3 H3A 109.5 . .
C15 O3' H3' 109.5 . .
O2 Cu3 O5 171.68(16) . .
O2 Cu3 O8 94.51(16) . .
O5 Cu3 O8 79.23(15) . .
O2 Cu3 N3 97.31(19) . .
O5 Cu3 N3 90.19(19) . .
O8 Cu3 N3 160.77(19) . .
O2 Cu3 O4 76.36(14) . .
O5 Cu3 O4 98.94(15) . .
O8 Cu3 O4 98.07(14) . .
N3 Cu3 O4 99.42(18) . .
O2 Cu3 Cu4 132.13(11) . .
O5 Cu3 Cu4 40.59(11) . .
O8 Cu3 Cu4 39.58(11) . .
N3 Cu3 Cu4 130.54(16) . .
O4 Cu3 Cu4 94.33(9) . .
O2 Cu3 Cu1 38.17(11) . .
O5 Cu3 Cu1 135.62(12) . .
O8 Cu3 Cu1 91.03(11) . .
N3 Cu3 Cu1 107.60(15) . .
O4 Cu3 Cu1 39.26(9) . .
Cu4 Cu3 Cu1 112.75(3) . .
O6 Cu4 O8 92.90(15) . .
O6 Cu4 N4 96.18(19) . .
O8 Cu4 N4 170.72(18) . .
O6 Cu4 O5 143.43(17) . .
O8 Cu4 O5 79.40(15) . .
N4 Cu4 O5 92.14(19) . .
O6 Cu4 O1B 125.23(16) . .
O8 Cu4 O1B 87.88(16) . .
N4 Cu4 O1B 88.40(19) . .
O5 Cu4 O1B 90.45(16) . .
O6 Cu4 Cu3 128.30(12) . .
O8 Cu4 Cu3 40.14(11) . .
N4 Cu4 Cu3 130.81(15) . .
O5 Cu4 Cu3 40.21(11) . .
O1B Cu4 Cu3 82.16(11) . .
C16 O5 Cu3 130.1(4) . .
C16 O5 Cu4 129.6(4) . .
Cu3 O5 Cu4 99.20(16) . .
C26 O6 Cu2 119.4(3) . 3_565
C26 O6 Cu4 121.3(4) . .
Cu2 O6 Cu4 105.58(18) 3_565 .
Cu4 O8 Cu3 100.27(17) . .
Cu4 O8 H8A 111.3(3) . .
Cu3 O8 H8A 111.2(3) . .
C27 N3 C28 114.7(6) . .
C27 N3 Cu3 125.1(5) . .
C28 N3 Cu3 120.1(4) . .
C23 N4 C24 117.7(5) . .
C23 N4 Cu4 125.8(4) . .
C24 N4 Cu4 116.4(4) . .
O5 C16 C17 120.5(6) . .
O5 C16 C21 120.3(5) . .
C17 C16 C21 119.2(6) . .
C16 C17 C18 118.9(6) . .
C16 C17 C27 124.0(6) . .
C18 C17 C27 117.1(6) . .
C19 C18 C17 123.0(7) . .
C19 C18 H18 118.5 . .
C17 C18 H18 118.5 . .
C18 C19 C20 118.9(7) . .
C18 C19 C22 121.4(8) . .
C20 C19 C22 119.7(8) . .
C19 C20 C21 121.2(7) . .
C19 C20 H20 119.4 . .
C21 C20 H20 119.4 . .
C16 C21 C20 118.7(6) . .
C16 C21 C23 125.4(5) . .
C20 C21 C23 115.9(6) . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N4 C23 C21 126.7(6) . .
N4 C23 H23 116.7 . .
C21 C23 H23 116.7 . .
N4 C24 C25 111.0(5) . .
N4 C24 H24A 109.4 . .
C25 C24 H24A 109.4 . .
N4 C24 H24B 109.4 . .
C25 C24 H24B 109.4 . .
H24A C24 H24B 108.0 . .
C26 C25 C24 115.1(5) . .
C26 C25 H25A 108.5 . .
C24 C25 H25A 108.5 . .
C26 C25 H25B 108.5 . .
C24 C25 H25B 108.5 . .
H25A C25 H25B 107.5 . .
O6 C26 C25 111.6(5) . .
O6 C26 H26A 109.3 . .
C25 C26 H26A 109.3 . .
O6 C26 H26B 109.3 . .
C25 C26 H26B 109.3 . .
H26A C26 H26B 108.0 . .
N3 C27 C17 127.7(6) . .
N3 C27 H27 116.2 . .
C17 C27 H27 116.2 . .
N3 C28 C29 111.9(6) . .
N3 C28 H28A 109.2 . .
C29 C28 H28A 109.2 . .
N3 C28 H28B 109.2 . .
C29 C28 H28B 109.2 . .
H28A C28 H28B 107.9 . .
C30 C29 C28 118.6(8) . .
C30 C29 H29A 107.7 . .
C28 C29 H29A 107.7 . .
C30 C29 H29B 107.7 . .
C28 C29 H29B 107.7 . .
H29A C29 H29B 107.1 . .
O7 C30 O7' 97.9(14) . .
O7 C30 C29 120.5(12) . .
O7' C30 C29 116.2(16) . .
O7 C30 H30A 107.2 . .
O7' C30 H30A 10.1 . .
C29 C30 H30A 107.2 . .
O7 C30 H30B 107.2 . .
O7' C30 H30B 106.8 . .
C29 C30 H30B 107.2 . .
H30A C30 H30B 106.8 . .
C30 O7 H7 109.5 . .
C30 O7' H7' 109.5 . .
O1A N1A O1A 119.990(18) 2_665 3_565
O1A N1A O1A 119.990(19) 2_665 .
O1A N1A O1A 119.990(17) 3_565 .
N1A O1A Cu1 113.8(3) . .
O1B N1B O1B 119.998(9) 3_565 2_665
O1B N1B O1B 119.999(10) 3_565 .
O1B N1B O1B 119.999(10) 2_665 .
N1B O1B Cu4 116.7(3) . .
O10 Cu5 O12 91.09(15) . .
O10 Cu5 N5 94.61(17) . .
O12 Cu5 N5 170.32(18) . .
O10 Cu5 O9 135.16(17) . .
O12 Cu5 O9 78.76(15) . .
N5 Cu5 O9 91.70(18) . .
O10 Cu5 O1C 135.86(15) . .
O12 Cu5 O1C 89.07(16) . .
N5 Cu5 O1C 92.27(19) . .
O9 Cu5 O1C 88.00(16) . .
O10 Cu5 Cu6 122.42(11) . .
O12 Cu5 Cu6 39.60(11) . .
N5 Cu5 Cu6 131.16(14) . .
O9 Cu5 Cu6 39.84(10) . .
O1C Cu5 Cu6 82.44(11) . .
O10 Cu5 Cu6 38.51(10) . 5_557
O12 Cu5 Cu6 53.83(11) . 5_557
N5 Cu5 Cu6 132.87(14) . 5_557
O9 Cu5 Cu6 123.03(12) . 5_557
O1C Cu5 Cu6 117.24(12) . 5_557
Cu6 Cu5 Cu6 90.75(2) . 5_557
O10 Cu6 O9 171.86(16) 6_557 .
O10 Cu6 O12 92.83(15) 6_557 .
O9 Cu6 O12 79.96(15) . .
O10 Cu6 N6 96.49(19) 6_557 .
O9 Cu6 N6 91.28(18) . .
O12 Cu6 N6 166.40(18) . .
O10 Cu6 Cu5 130.78(11) 6_557 .
O9 Cu6 Cu5 41.47(11) . .
O12 Cu6 Cu5 39.18(11) . .
N6 Cu6 Cu5 132.73(15) . .
O10 Cu6 Cu5 38.26(11) 6_557 6_557
O9 Cu6 Cu5 136.71(12) . 6_557
O12 Cu6 Cu5 88.08(11) . 6_557
N6 Cu6 Cu5 105.35(15) . 6_557
Cu5 Cu6 Cu5 111.82(4) . 6_557
C31 O9 Cu6 130.7(3) . .
C31 O9 Cu5 129.4(3) . .
Cu6 O9 Cu5 98.68(16) . .
C41 O10 Cu5 122.6(3) . .
C41 O10 Cu6 118.3(3) . 5_557
Cu5 O10 Cu6 103.23(16) . 5_557
C45 O11 H11 109.5 . .
Cu5 O12 Cu6 101.23(17) . .
Cu5 O12 H12B 111.1(3) . .
Cu6 O12 H12B 110.9(3) . .
C38 N5 C39 119.1(5) . .
C38 N5 Cu5 125.4(4) . .
C39 N5 Cu5 115.5(4) . .
C42 N6 C43 115.7(5) . .
C42 N6 Cu6 123.8(4) . .
C43 N6 Cu6 120.3(4) . .
O9 C31 C32 121.1(5) . .
O9 C31 C36 120.8(5) . .
C32 C31 C36 118.2(5) . .
C33 C32 C31 120.1(6) . .
C33 C32 C42 117.0(6) . .
C31 C32 C42 122.9(5) . .
C34 C33 C32 121.5(6) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C35 C34 C33 118.3(6) . .
C35 C34 C37 119.9(6) . .
C33 C34 C37 121.8(6) . .
C34 C35 C36 122.9(6) . .
C34 C35 H35 118.6 . .
C36 C35 H35 118.6 . .
C35 C36 C31 119.0(5) . .
C35 C36 C38 116.9(5) . .
C31 C36 C38 124.1(5) . .
C34 C37 H37A 109.5 . .
C34 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C34 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
N5 C38 C36 128.5(6) . .
N5 C38 H38 115.8 . .
C36 C38 H38 115.8 . .
N5 C39 C40 111.3(5) . .
N5 C39 H39A 109.4 . .
C40 C39 H39A 109.4 . .
N5 C39 H39B 109.4 . .
C40 C39 H39B 109.4 . .
H39A C39 H39B 108.0 . .
C39 C40 C41 114.1(5) . .
C39 C40 H40A 108.7 . .
C41 C40 H40A 108.7 . .
C39 C40 H40B 108.7 . .
C41 C40 H40B 108.7 . .
H40A C40 H40B 107.6 . .
O10 C41 C40 111.2(5) . .
O10 C41 H41A 109.4 . .
C40 C41 H41A 109.4 . .
O10 C41 H41B 109.4 . .
C40 C41 H41B 109.4 . .
H41A C41 H41B 108.0 . .
N6 C42 C32 128.9(6) . .
N6 C42 H42 115.6 . .
C32 C42 H42 115.6 . .
C44 C43 N6 114.1(6) . .
C44 C43 H43A 108.7 . .
N6 C43 H43A 108.7 . .
C44 C43 H43B 108.7 . .
N6 C43 H43B 108.7 . .
H43A C43 H43B 107.6 . .
C43 C44 C45 115.1(7) . .
C43 C44 H44A 108.5 . .
C45 C44 H44A 108.5 . .
C43 C44 H44B 108.5 . .
C45 C44 H44B 108.5 . .
H44A C44 H44B 107.5 . .
O11 C45 C44 115.2(9) . .
O11 C45 H45A 108.5 . .
C44 C45 H45A 108.5 . .
O11 C45 H45B 108.5 . .
C44 C45 H45B 108.5 . .
H45A C45 H45B 107.5 . .
O1C N1C O1C 120.000(7) . 3
O1C N1C O1C 120.000(5) . 2
O1C N1C O1C 120.000(6) 3 2
N1C O1C Cu5 107.7(3) . .
O1E' C1E' C1E 133(2) . .
O1E C1E C1E' 160(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O4 1.932(4) .
Cu1 O2 1.944(4) .
Cu1 N1 1.951(5) .
Cu1 O1 2.044(4) .
Cu1 O1A 2.258(4) .
Cu1 Cu2 2.9958(10) .
Cu1 Cu3 3.0507(10) .
Cu2 O6 1.924(4) 2_665
Cu2 O1 1.932(4) .
Cu2 O4 1.959(4) .
Cu2 N2 1.986(5) .
O1 C1 1.329(6) .
O2 C11 1.402(7) .
O2 Cu3 1.924(4) .
O4 Cu3 2.439(4) .
O4 H4A 0.971(4) .
N1 C8 1.273(7) .
N1 C9 1.470(8) .
N2 C12 1.276(8) .
N2 C13 1.492(9) .
C1 C2 1.404(8) .
C1 C6 1.408(8) .
C2 C3 1.402(9) .
C2 C12 1.441(9) .
C3 C4 1.325(10) .
C3 H3 0.9300 .
C4 C5 1.402(10) .
C4 C7 1.534(10) .
C5 C6 1.395(8) .
C5 H5 0.9300 .
C6 C8 1.475(9) .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C8 H8 0.9300 .
C9 C10 1.501(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.530(8) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 H12 0.9300 .
C13 C14 1.429(13) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.474(15) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 O3 1.304(16) .
C15 O3' 1.61(5) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
O3 H3A 0.8200 .
O3' H3' 0.8200 .
Cu3 O5 1.959(4) .
Cu3 O8 1.963(4) .
Cu3 N3 1.974(5) .
Cu3 Cu4 2.9957(10) .
Cu4 O6 1.932(4) .
Cu4 O8 1.940(4) .
Cu4 N4 1.947(5) .
Cu4 O5 1.975(4) .
Cu4 O1B 2.414(5) .
O5 C16 1.321(7) .
O6 C26 1.438(7) .
O6 Cu2 1.924(4) 3_565
O8 H8A 0.970(4) .
N3 C27 1.277(8) .
N3 C28 1.481(8) .
N4 C23 1.272(7) .
N4 C24 1.471(7) .
C16 C17 1.392(8) .
C16 C21 1.413(9) .
C17 C18 1.427(9) .
C17 C27 1.440(9) .
C18 C19 1.324(11) .
C18 H18 0.9300 .
C19 C20 1.392(10) .
C19 C22 1.534(10) .
C20 C21 1.422(9) .
C20 H20 0.9300 .
C21 C23 1.455(9) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23 0.9300 .
C24 C25 1.515(9) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 C26 1.481(8) .
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 H26A 0.9700 .
C26 H26B 0.9700 .
C27 H27 0.9300 .
C28 C29 1.508(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.455(13) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 O7 1.176(15) .
C30 O7' 1.299(19) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
O7 H7 0.8200 .
O7' H7' 0.8200 .
N1A O1A 1.272(4) 2_665
N1A O1A 1.272(4) 3_565
N1A O1A 1.272(4) .
N1B O1B 1.247(4) 3_565
N1B O1B 1.247(4) 2_665
N1B O1B 1.247(4) .
Cu5 O10 1.927(4) .
Cu5 O12 1.936(4) .
Cu5 N5 1.946(5) .
Cu5 O9 2.014(4) .
Cu5 O1C 2.383(6) .
Cu5 Cu6 3.0055(10) .
Cu5 Cu6 3.0294(10) 5_557
Cu6 O10 1.938(4) 6_557
Cu6 O9 1.948(4) .
Cu6 O12 1.953(4) .
Cu6 N6 1.977(5) .
Cu6 Cu5 3.0294(10) 6_557
O9 C31 1.311(6) .
O10 C41 1.412(6) .
O10 Cu6 1.938(4) 5_557
O11 C45 1.377(11) .
O11 H11 0.8200 .
O12 H12B 0.973(4) .
N5 C38 1.274(7) .
N5 C39 1.473(7) .
N6 C42 1.278(7) .
N6 C43 1.481(8) .
C31 C32 1.412(8) .
C31 C36 1.425(8) .
C32 C33 1.400(8) .
C32 C42 1.454(8) .
C33 C34 1.385(9) .
C33 H33 0.9300 .
C34 C35 1.375(9) .
C34 C37 1.515(8) .
C35 C36 1.393(8) .
C35 H35 0.9300 .
C36 C38 1.455(8) .
C37 H37A 0.9600 .
C37 H37B 0.9600 .
C37 H37C 0.9600 .
C38 H38 0.9300 .
C39 C40 1.499(9) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 C41 1.530(8) .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 H42 0.9300 .
C43 C44 1.462(10) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 C45 1.510(12) .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
N1C O1C 1.254(4) .
N1C O1C 1.254(4) 3
N1C O1C 1.254(4) 2
O1H' O2H 1.09(5) 5_556
O2H O1H' 1.09(5) 6_556
C1E' O1E' 1.56(2) .
C1E' C1E 1.90(4) .
C1E O1E 1.56(2) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.333 0.667 0.153 273.9 105.9
2 0.000 0.000 0.500 119.0 29.9
3 0.667 0.333 0.847 273.8 108.1
