#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:18:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180256 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/42/7114210.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_7114210
loop_
_publ_author_name
'Murugesu, Muralee'
'Anson, Christopher E.'
'Powell, Annie K.'
_publ_section_title
;
 Engineering of ferrimagnetic Cu12-cluster arrays through supramolecular
 interactionsElectronic supplementary information (ESI) available: \cT vs.
 T plot for K+ salt 1b at magnetic fields of 1 and 10 kOe. See
 http://www.rsc.org/suppdata/cc/b2/b201585b/
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              1054
_journal_paper_doi               10.1039/b201585b
_journal_year                    2002
_chemical_formula_sum            'C192 H314 Cu30 N14 O138'
_chemical_formula_weight         6932.77
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.864(15)
_cell_angle_beta                 90.031(14)
_cell_angle_gamma                103.885(15)
_cell_formula_units_Z            1
_cell_length_a                   17.912(2)
_cell_length_b                   18.034(3)
_cell_length_c                   23.367(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      1.89
_cell_volume                     7066.8(18)
_computing_cell_refinement       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_collection       'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_data_reduction        'IPDS 2.92 (Stoe & Cie GmbH, 1999)'
_computing_molecular_graphics    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_publication_material  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_refinement  'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_computing_structure_solution    'SHELXTL 5.1 (Bruker AXS Inc., 1997)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Stoe IPDS'
_diffrn_measurement_method       'area detector'
_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  0.0813
_diffrn_reflns_av_sigmaI/netI    0.1804
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            55069
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.90
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3538
_refine_diff_density_max         1.821
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1579
_refine_ls_number_reflns         25415
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.745
_refine_ls_R_factor_all          0.1186
_refine_ls_R_factor_gt           0.0505
_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)+(0.0631P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1205
_refine_ls_wR_factor_ref         0.1349
_reflns_number_gt                11372
_reflns_number_total             25415
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201585b.txt
_cod_data_source_block           cu48c
_cod_original_cell_volume        7066.8(15)
_cod_database_code               7114210
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.10045(5) 0.56774(5) 0.81873(4) 0.0297(2) Uani 1 1 d .
Cu2 Cu 0.14777(5) 0.60600(5) 0.69612(4) 0.0293(2) Uani 1 1 d .
Cu3 Cu 0.26144(5) 0.67884(5) 0.80812(4) 0.0290(2) Uani 1 1 d .
Cu4 Cu 0.26943(5) 0.18816(5) 0.71906(4) 0.0303(2) Uani 1 1 d .
Cu5 Cu 0.31215(5) 0.22026(5) 0.59577(4) 0.0310(2) Uani 1 1 d .
Cu6 Cu 0.43430(5) 0.29531(5) 0.70495(4) 0.0264(2) Uani 1 1 d .
Cu7 Cu 0.01964(6) 0.36872(6) 0.69768(5) 0.0348(2) Uani 1 1 d .
Cu8 Cu 0.08249(6) 0.22593(6) 0.65964(5) 0.0360(3) Uani 1 1 d .
Cu9 Cu 0.34896(5) 0.58148(5) 0.63767(4) 0.0308(2) Uani 1 1 d .
Cu10 Cu 0.41051(5) 0.44078(5) 0.59003(4) 0.0276(2) Uani 1 1 d .
Cu11 Cu 0.30631(5) 0.54718(5) 0.91474(4) 0.0289(2) Uani 1 1 d .
Cu12 Cu 0.36395(5) 0.40094(5) 0.86376(4) 0.0278(2) Uani 1 1 d .
Cu13 Cu 0.33871(6) 0.69080(6) 1.04805(4) 0.0361(2) Uani 1 1 d .
Cu14 Cu 0.35312(5) 0.54312(6) 1.07222(4) 0.0321(2) Uani 1 1 d .
Cu15 Cu 0.50509(5) 0.41584(5) 0.47919(4) 0.0309(2) Uani 1 1 d .
O1 O 0.1896(3) 0.5757(3) 0.7657(2) 0.0272(12) Uani 1 1 d .
C1 C 0.2209(4) 0.5076(4) 0.7505(3) 0.0287(18) Uani 1 1 d .
H1A H 0.1813 0.4620 0.7304 0.043 Uiso 1 1 calc R
H1B H 0.2401 0.4990 0.7859 0.043 Uiso 1 1 calc R
H1C H 0.2622 0.5163 0.7249 0.043 Uiso 1 1 calc R
O2 O 0.3216(3) 0.2759(3) 0.6824(2) 0.0275(12) Uani 1 1 d .
C2 C 0.2920(4) 0.3449(4) 0.6994(3) 0.0302(18) Uani 1 1 d .
H2A H 0.2382 0.3310 0.6873 0.045 Uiso 1 1 calc R
H2B H 0.3192 0.3840 0.6806 0.045 Uiso 1 1 calc R
H2C H 0.2989 0.3661 0.7417 0.045 Uiso 1 1 calc R
O3 O 0.0254(4) 0.2847(3) 0.6287(3) 0.0486(16) Uani 1 1 d .
C3A C 0.0219(14) 0.2874(13) 0.5669(10) 0.058(6) Uiso 0.50 1 d P
C3B C -0.0139(14) 0.2649(13) 0.5719(10) 0.059(6) Uiso 0.50 1 d P
O4 O 0.0716(3) 0.3051(3) 0.7283(3) 0.0419(15) Uani 1 1 d .
C4 C 0.0946(6) 0.3143(6) 0.7880(4) 0.055(3) Uani 1 1 d .
H4A H 0.0813 0.3600 0.8127 0.083 Uiso 1 1 calc R
H4B H 0.1494 0.3209 0.7918 0.083 Uiso 1 1 calc R
H4C H 0.0689 0.2681 0.8000 0.083 Uiso 1 1 calc R
O5 O 0.4464(3) 0.5521(3) 0.6306(3) 0.0435(15) Uani 1 1 d .
C5 C 0.5096(5) 0.5890(5) 0.6724(4) 0.045(2) Uani 1 1 d .
H5A H 0.5138 0.6450 0.6847 0.068 Uiso 1 1 calc R
H5B H 0.5559 0.5795 0.6548 0.068 Uiso 1 1 calc R
H5C H 0.5020 0.5677 0.7062 0.068 Uiso 1 1 calc R
O6 O 0.3146(3) 0.4703(3) 0.6020(2) 0.0344(13) Uani 1 1 d .
C6 C 0.2401(4) 0.4253(5) 0.5789(4) 0.036(2) Uani 1 1 d .
H6A H 0.2407 0.3706 0.5639 0.054 Uiso 1 1 calc R
H6B H 0.2241 0.4442 0.5473 0.054 Uiso 1 1 calc R
H6C H 0.2048 0.4302 0.6097 0.054 Uiso 1 1 calc R
O7 O 0.3760(3) 0.5062(3) 0.8592(2) 0.0364(14) Uani 1 1 d .
C7 C 0.4301(5) 0.5476(5) 0.8268(4) 0.044(2) Uani 1 1 d .
H7A H 0.4236 0.6003 0.8325 0.067 Uiso 1 1 calc R
H7B H 0.4219 0.5204 0.7853 0.067 Uiso 1 1 calc R
H7C H 0.4814 0.5502 0.8405 0.067 Uiso 1 1 calc R
O8 O 0.2907(3) 0.4376(3) 0.9205(2) 0.0312(13) Uani 1 1 d .
C8 C 0.2168(4) 0.3895(5) 0.9266(4) 0.037(2) Uani 1 1 d .
H8A H 0.1912 0.4192 0.9569 0.056 Uiso 1 1 calc R
H8B H 0.2230 0.3434 0.9375 0.056 Uiso 1 1 calc R
H8C H 0.1865 0.3737 0.8896 0.056 Uiso 1 1 calc R
N1 N 0.0105(4) 0.5779(4) 0.8722(3) 0.0321(16) Uani 1 1 d .
C9 C 0.0289(4) 0.6033(4) 0.9371(4) 0.0322(19) Uani 1 1 d .
C10 C 0.0970(5) 0.5980(5) 0.9631(4) 0.034(2) Uani 1 1 d .
C11 C 0.1084(5) 0.6236(5) 1.0243(4) 0.043(2) Uani 1 1 d .
H11 H 0.1536 0.6204 1.0422 0.052 Uiso 1 1 calc R
C12 C 0.0549(5) 0.6542(6) 1.0603(4) 0.051(2) Uani 1 1 d .
H12 H 0.0648 0.6725 1.1013 0.061 Uiso 1 1 calc R
C13 C -0.0124(5) 0.6568(6) 1.0344(4) 0.051(3) Uani 1 1 d .
H13 H -0.0494 0.6756 1.0577 0.061 Uiso 1 1 calc R
C14 C -0.0255(5) 0.6314(5) 0.9730(4) 0.044(2) Uani 1 1 d .
H14 H -0.0716 0.6332 0.9557 0.053 Uiso 1 1 calc R
C15 C 0.1607(5) 0.5660(4) 0.9307(4) 0.0286(18) Uani 1 1 d .
O9 O 0.1537(3) 0.5327(3) 0.8752(2) 0.0343(13) Uani 1 1 d .
O10 O 0.2201(3) 0.5724(3) 0.9618(2) 0.0358(13) Uani 1 1 d .
C16 C -0.0194(6) 0.6394(6) 0.8536(4) 0.050(2) Uani 1 1 d .
H16A H 0.0037 0.6907 0.8805 0.060 Uiso 1 1 calc R
H16B H -0.0747 0.6286 0.8575 0.060 Uiso 1 1 calc R
C17 C -0.0036(5) 0.6434(5) 0.7899(4) 0.043(2) Uani 1 1 d .
O11 O 0.0498(3) 0.6111(3) 0.7664(2) 0.0375(14) Uani 1 1 d .
O12 O -0.0401(4) 0.6770(5) 0.7647(3) 0.072(2) Uani 1 1 d .
C18 C -0.0476(5) 0.5003(5) 0.8563(4) 0.049(3) Uani 1 1 d .
H18A H -0.0981 0.5108 0.8553 0.059 Uiso 1 1 calc R
H18B H -0.0454 0.4754 0.8883 0.059 Uiso 1 1 calc R
C19 C -0.0419(5) 0.4399(5) 0.7981(4) 0.037(2) Uani 1 1 d .
O13 O 0.0212(3) 0.4486(3) 0.7737(2) 0.0368(14) Uani 1 1 d .
O14 O -0.0988(4) 0.3836(4) 0.7800(3) 0.067(2) Uani 1 1 d .
N2 N 0.1036(4) 0.6502(4) 0.6348(3) 0.0340(16) Uani 1 1 d .
C20 C 0.0263(5) 0.6093(5) 0.6071(4) 0.035(2) Uani 1 1 d .
C21 C -0.0127(5) 0.5332(5) 0.6125(4) 0.039(2) Uani 1 1 d .
C22 C -0.0855(6) 0.4997(6) 0.5851(5) 0.066(3) Uani 1 1 d .
H22 H -0.1122 0.4504 0.5891 0.079 Uiso 1 1 calc R
C23 C -0.1201(7) 0.5371(7) 0.5518(7) 0.095(5) Uani 1 1 d .
H23 H -0.1693 0.5133 0.5336 0.115 Uiso 1 1 calc R
C24 C -0.0808(7) 0.6098(7) 0.5462(6) 0.091(4) Uani 1 1 d .
H24 H -0.1031 0.6350 0.5233 0.109 Uiso 1 1 calc R
C25 C -0.0091(6) 0.6458(6) 0.5740(5) 0.058(3) Uani 1 1 d .
H25 H 0.0161 0.6958 0.5705 0.070 Uiso 1 1 calc R
C26 C 0.0189(5) 0.4840(4) 0.6447(3) 0.0316(19) Uani 1 1 d .
O15 O 0.0898(3) 0.4992(3) 0.6599(2) 0.0353(13) Uani 1 1 d .
O16 O -0.0291(3) 0.4252(3) 0.6537(3) 0.0415(15) Uani 1 1 d .
C27 C 0.1018(6) 0.7307(5) 0.6720(5) 0.055(3) Uani 1 1 d .
H27A H 0.0524 0.7277 0.6893 0.066 Uiso 1 1 calc R
H27B H 0.1064 0.7664 0.6466 0.066 Uiso 1 1 calc R
C28 C 0.1662(6) 0.7654(5) 0.7219(4) 0.051(2) Uani 1 1 d .
O17 O 0.1981(3) 0.7153(3) 0.7352(2) 0.0349(13) Uani 1 1 d .
O18 O 0.1811(5) 0.8367(4) 0.7465(4) 0.090(3) Uani 1 1 d .
C29 C 0.1613(6) 0.6557(8) 0.5865(5) 0.071(3) Uani 1 1 d .
H29A H 0.1325 0.6310 0.5485 0.085 Uiso 1 1 calc R
H29B H 0.1808 0.7114 0.5885 0.085 Uiso 1 1 calc R
C30 C 0.2284(5) 0.6218(5) 0.5861(4) 0.036(2) Uani 1 1 d .
O19 O 0.2460(3) 0.6015(3) 0.6326(2) 0.0331(13) Uani 1 1 d .
O20 O 0.2662(3) 0.6171(3) 0.5415(3) 0.0454(15) Uani 1 1 d .
N3 N 0.3220(4) 0.7902(3) 0.8510(3) 0.0277(15) Uani 1 1 d .
C31 C 0.3641(4) 0.8382(4) 0.8127(3) 0.0304(18) Uani 1 1 d .
C32 C 0.3841(5) 0.8014(4) 0.7554(4) 0.0320(19) Uani 1 1 d .
C33 C 0.4213(5) 0.8531(5) 0.7215(4) 0.049(3) Uani 1 1 d .
H33 H 0.4345 0.8314 0.6835 0.059 Uiso 1 1 calc R
C34 C 0.4384(6) 0.9344(5) 0.7431(4) 0.058(3) Uani 1 1 d .
H34 H 0.4617 0.9668 0.7196 0.070 Uiso 1 1 calc R
C35 C 0.4207(6) 0.9672(5) 0.8000(5) 0.059(3) Uani 1 1 d .
H35 H 0.4337 1.0220 0.8152 0.071 Uiso 1 1 calc R
C36 C 0.3837(5) 0.9198(4) 0.8349(4) 0.039(2) Uani 1 1 d .
H36 H 0.3721 0.9427 0.8731 0.047 Uiso 1 1 calc R
C37 C 0.3718(4) 0.7145(4) 0.7268(4) 0.036(2) Uani 1 1 d .
O21 O 0.3410(3) 0.6632(3) 0.7541(2) 0.0303(12) Uani 1 1 d .
O22 O 0.3922(3) 0.6937(3) 0.6748(2) 0.0360(14) Uani 1 1 d .
C38 C 0.2608(5) 0.8268(4) 0.8808(4) 0.037(2) Uani 1 1 d .
H38A H 0.2450 0.8574 0.8566 0.045 Uiso 1 1 calc R
H38B H 0.2825 0.8631 0.9186 0.045 Uiso 1 1 calc R
C39 C 0.1901(5) 0.7672(5) 0.8916(4) 0.035(2) Uani 1 1 d .
O23 O 0.1843(3) 0.6953(3) 0.8654(2) 0.0338(13) Uani 1 1 d .
O24 O 0.1423(4) 0.7932(4) 0.9245(3) 0.0561(18) Uani 1 1 d .
C40 C 0.3778(5) 0.7846(4) 0.8949(4) 0.037(2) Uani 1 1 d .
H40A H 0.3918 0.8348 0.9250 0.044 Uiso 1 1 calc R
H40B H 0.4240 0.7768 0.8752 0.044 Uiso 1 1 calc R
C41 C 0.3500(5) 0.7186(5) 0.9257(4) 0.0318(19) Uani 1 1 d .
O25 O 0.3267(3) 0.6492(3) 0.8924(2) 0.0342(13) Uani 1 1 d .
O26 O 0.3546(3) 0.7394(3) 0.9814(3) 0.0430(15) Uani 1 1 d .
N4 N 0.2297(4) 0.0881(4) 0.7476(3) 0.0344(17) Uani 1 1 d .
C42 C 0.2426(5) 0.0930(4) 0.8109(4) 0.035(2) Uani 1 1 d .
C43 C 0.2768(5) 0.1631(4) 0.8533(4) 0.034(2) Uani 1 1 d .
C44 C 0.2865(6) 0.1604(5) 0.9121(4) 0.050(3) Uani 1 1 d .
H44 H 0.3106 0.2067 0.9405 0.060 Uiso 1 1 calc R
C45 C 0.2619(7) 0.0921(5) 0.9292(5) 0.069(3) Uani 1 1 d .
H45 H 0.2672 0.0922 0.9688 0.082 Uiso 1 1 calc R
C46 C 0.2296(6) 0.0240(5) 0.8874(4) 0.056(3) Uani 1 1 d .
H46 H 0.2135 -0.0229 0.8987 0.067 Uiso 1 1 calc R
C47 C 0.2200(5) 0.0227(5) 0.8285(4) 0.045(2) Uani 1 1 d .
H47 H 0.1986 -0.0248 0.8005 0.054 Uiso 1 1 calc R
C48 C 0.3014(5) 0.2442(4) 0.8422(4) 0.0311(19) Uani 1 1 d .
O27 O 0.2761(3) 0.2596(3) 0.7969(2) 0.0313(13) Uani 1 1 d .
O28 O 0.3449(3) 0.2988(3) 0.8831(2) 0.0373(14) Uani 1 1 d .
C49 C 0.2745(6) 0.0348(5) 0.7104(4) 0.045(2) Uani 1 1 d .
H49A H 0.2485 -0.0200 0.7073 0.054 Uiso 1 1 calc R
H49B H 0.3254 0.0454 0.7296 0.054 Uiso 1 1 calc R
C50 C 0.2821(6) 0.0480(5) 0.6477(4) 0.051(3) Uani 1 1 d .
O29 O 0.2736(3) 0.1133(3) 0.6427(2) 0.0360(14) Uani 1 1 d .
O30 O 0.2983(6) -0.0041(4) 0.6075(3) 0.088(3) Uani 1 1 d .
C51 C 0.1452(5) 0.0558(5) 0.7276(5) 0.057(3) Uani 1 1 d .
H51A H 0.1182 0.0397 0.7600 0.069 Uiso 1 1 calc R
H51B H 0.1400 0.0085 0.6951 0.069 Uiso 1 1 calc R
C52 C 0.1046(5) 0.1107(5) 0.7074(4) 0.040(2) Uani 1 1 d .
O31 O 0.1443(3) 0.1757(3) 0.7004(2) 0.0351(13) Uani 1 1 d .
O32 O 0.0340(4) 0.0861(4) 0.6963(3) 0.065(2) Uani 1 1 d .
N5 N 0.3105(4) 0.1549(3) 0.5106(3) 0.0326(16) Uani 1 1 d .
C53 C 0.2366(5) 0.0951(5) 0.4860(4) 0.038(2) Uani 1 1 d .
C54 C 0.1668(5) 0.0995(5) 0.5114(4) 0.039(2) Uani 1 1 d .
C55 C 0.1002(5) 0.0427(5) 0.4819(4) 0.057(3) Uani 1 1 d .
H55 H 0.0524 0.0450 0.4966 0.068 Uiso 1 1 calc R
C56 C 0.1045(6) -0.0166(7) 0.4315(5) 0.076(4) Uani 1 1 d .
H56 H 0.0596 -0.0533 0.4133 0.091 Uiso 1 1 calc R
C57 C 0.1730(6) -0.0220(6) 0.4085(5) 0.076(4) Uani 1 1 d .
H57 H 0.1758 -0.0627 0.3754 0.091 Uiso 1 1 calc R
C58 C 0.2391(6) 0.0349(5) 0.4354(4) 0.056(3) Uani 1 1 d .
H58 H 0.2862 0.0327 0.4192 0.067 Uiso 1 1 calc R
C59 C 0.1542(5) 0.1619(5) 0.5640(4) 0.0342(19) Uani 1 1 d .
O33 O 0.2059(3) 0.2223(3) 0.5882(2) 0.0341(13) Uani 1 1 d .
O34 O 0.0866(3) 0.1504(3) 0.5827(3) 0.0432(15) Uani 1 1 d .
C60 C 0.3743(5) 0.1160(5) 0.5132(4) 0.053(3) Uani 1 1 d .
H60A H 0.3964 0.1067 0.4750 0.063 Uiso 1 1 calc R
H60B H 0.3537 0.0650 0.5212 0.063 Uiso 1 1 calc R
C61 C 0.4379(6) 0.1657(6) 0.5611(5) 0.053(3) Uani 1 1 d .
O35 O 0.4189(3) 0.2170(3) 0.6026(2) 0.0350(13) Uani 1 1 d .
O36 O 0.5016(4) 0.1521(5) 0.5566(4) 0.101(3) Uani 1 1 d .
C62 C 0.3259(5) 0.2071(5) 0.4697(4) 0.044(2) Uani 1 1 d .
H62A H 0.2771 0.2127 0.4557 0.053 Uiso 1 1 calc R
H62B H 0.3496 0.1813 0.4354 0.053 Uiso 1 1 calc R
C63 C 0.3785(4) 0.2906(4) 0.4971(4) 0.0294(18) Uani 1 1 d .
O37 O 0.3632(3) 0.3273(3) 0.5479(2) 0.0312(13) Uani 1 1 d .
O38 O 0.4280(3) 0.3152(3) 0.4634(2) 0.0370(14) Uani 1 1 d .
N6 N 0.5467(3) 0.3120(3) 0.7320(3) 0.0265(14) Uani 1 1 d .
C64 C 0.6017(4) 0.3221(4) 0.6857(3) 0.0283(18) Uani 1 1 d .
C65 C 0.5871(4) 0.3572(4) 0.6403(3) 0.0280(18) Uani 1 1 d .
C66 C 0.6432(5) 0.3660(5) 0.5991(4) 0.038(2) Uani 1 1 d .
H66 H 0.6339 0.3871 0.5682 0.046 Uiso 1 1 calc R
C67 C 0.7112(5) 0.3447(6) 0.6025(4) 0.054(3) Uani 1 1 d .
H67 H 0.7471 0.3514 0.5744 0.064 Uiso 1 1 calc R
C68 C 0.7262(5) 0.3130(6) 0.6484(5) 0.060(3) Uani 1 1 d .
H68 H 0.7728 0.2999 0.6519 0.073 Uiso 1 1 calc R
C69 C 0.6706(5) 0.3011(5) 0.6890(4) 0.046(2) Uani 1 1 d .
H69 H 0.6800 0.2786 0.7190 0.056 Uiso 1 1 calc R
C70 C 0.5175(4) 0.3861(4) 0.6339(3) 0.0276(18) Uani 1 1 d .
O39 O 0.4642(3) 0.3836(3) 0.6700(2) 0.0286(12) Uani 1 1 d .
O40 O 0.5130(3) 0.4177(3) 0.5911(2) 0.0297(12) Uani 1 1 d .
C71 C 0.5479(5) 0.2428(5) 0.7547(4) 0.035(2) Uani 1 1 d .
H71A H 0.5810 0.2605 0.7909 0.042 Uiso 1 1 calc R
H71B H 0.5699 0.2063 0.7258 0.042 Uiso 1 1 calc R
C72 C 0.4675(5) 0.1988(4) 0.7674(4) 0.0337(19) Uani 1 1 d .
O41 O 0.4622(3) 0.1571(3) 0.8025(3) 0.0469(16) Uani 1 1 d .
O42 O 0.4099(3) 0.2043(3) 0.7368(2) 0.0326(13) Uani 1 1 d .
C73 C 0.5685(4) 0.3871(4) 0.7813(3) 0.0310(19) Uani 1 1 d .
H73A H 0.5789 0.4317 0.7640 0.037 Uiso 1 1 calc R
H73B H 0.6158 0.3882 0.8021 0.037 Uiso 1 1 calc R
C74 C 0.5069(4) 0.3974(4) 0.8265(4) 0.0291(18) Uani 1 1 d .
O43 O 0.4375(3) 0.3738(3) 0.8041(2) 0.0294(12) Uani 1 1 d .
O44 O 0.5270(3) 0.4288(3) 0.8796(2) 0.0335(13) Uani 1 1 d .
O45 O 0.3783(3) 0.6001(3) 1.0099(2) 0.0330(13) Uani 1 1 d .
C75 C 0.4585(5) 0.6141(5) 0.9967(4) 0.038(2) Uani 1 1 d .
H75A H 0.4703 0.5646 0.9781 0.056 Uiso 1 1 calc R
H75B H 0.4903 0.6391 1.0329 0.056 Uiso 1 1 calc R
H75C H 0.4683 0.6480 0.9705 0.056 Uiso 1 1 calc R
O46 O 0.3217(3) 0.6370(3) 1.1112(2) 0.0379(14) Uani 1 1 d .
C76 C 0.2562(5) 0.6352(6) 1.1466(4) 0.051(2) Uani 1 1 d .
H76A H 0.2503 0.6880 1.1621 0.076 Uiso 1 1 calc R
H76B H 0.2636 0.6132 1.1789 0.076 Uiso 1 1 calc R
H76C H 0.2107 0.6031 1.1225 0.076 Uiso 1 1 calc R
O47 O 0.2773(4) 0.7665(3) 1.0863(3) 0.0510(16) Uani 1 1 d .
C77 C 0.2451(8) 0.8125(7) 1.0571(6) 0.084(4) Uani 1 1 d .
H77A H 0.2176 0.8438 1.0845 0.126 Uiso 1 1 calc R
H77B H 0.2104 0.7782 1.0246 0.126 Uiso 1 1 calc R
H77C H 0.2856 0.8468 1.0424 0.126 Uiso 1 1 calc R
O48 O 0.4525(4) 0.7872(3) 1.0902(3) 0.0545(18) Uani 1 1 d D
C78 C 0.5031(8) 0.8353(8) 1.0609(7) 0.112(5) Uiso 1 1 d D
H78A H 0.4769 0.8695 1.0483 0.167 Uiso 1 1 calc R
H78B H 0.5204 0.8026 1.0270 0.167 Uiso 1 1 calc R
H78C H 0.5466 0.8667 1.0875 0.167 Uiso 1 1 calc R
O49 O 0.3709(3) 0.4469(3) 1.0171(2) 0.0373(14) Uani 1 1 d .
C79 C 0.3628(7) 0.3741(6) 1.0338(5) 0.071(3) Uani 1 1 d .
H79A H 0.3742 0.3346 1.0011 0.107 Uiso 1 1 calc R
H79B H 0.3109 0.3563 1.0441 0.107 Uiso 1 1 calc R
H79C H 0.3979 0.3828 1.0673 0.107 Uiso 1 1 calc R
O50 O 0.3150(3) 0.4838(3) 1.1323(3) 0.0417(15) Uani 1 1 d .
N7 N 0.2443(5) 0.4438(4) 1.1196(4) 0.048(2) Uani 1 1 d .
O51 O 0.2101(4) 0.4463(4) 1.0752(3) 0.0608(19) Uani 1 1 d .
O52 O 0.2139(4) 0.4024(5) 1.1524(4) 0.083(2) Uani 1 1 d .
O53 O 0.5842(3) 0.3558(3) 0.4606(3) 0.0403(15) Uani 1 1 d D
C80 C 0.5688(11) 0.2670(8) 0.4519(9) 0.164(8) Uiso 1 1 d D
H80A H 0.6146 0.2499 0.4399 0.245 Uiso 1 1 calc R
H80B H 0.5278 0.2404 0.4218 0.245 Uiso 1 1 calc R
H80C H 0.5543 0.2544 0.4885 0.245 Uiso 1 1 calc R
O54 O 0.4291(3) 0.4776(3) 0.4975(2) 0.0307(13) Uani 1 1 d .
C81 C 0.3584(5) 0.4577(5) 0.4611(4) 0.042(2) Uani 1 1 d .
H82A H 0.3344 0.4023 0.4544 0.063 Uiso 1 1 calc R
H82B H 0.3695 0.4695 0.4238 0.063 Uiso 1 1 calc R
H82C H 0.3242 0.4881 0.4809 0.063 Uiso 1 1 calc R
O111 O 0.3085 0.8402 1.1998 0.106 Uiso 1 1 d .
C111 C 0.3738 0.9211 1.2003 0.108 Uiso 0.50 1 d P
C112 C 0.3491 0.9107 1.2254 0.080 Uiso 0.50 1 d P
O121 O -0.1358 0.2107 0.7223 0.196 Uiso 0.50 1 d P
C121 C -0.1122 0.1827 0.7490 0.063 Uiso 0.50 1 d P
O122 O -0.1709 0.2218 0.7421 0.098 Uiso 0.50 1 d P
C122 C -0.1922 0.1341 0.7404 0.105 Uiso 0.50 1 d P
O131 O 0.4163 -0.1032 0.3690 0.070 Uiso 0.50 1 d P
O132 O 0.4586 -0.0366 0.3829 0.113 Uiso 0.25 1 d P
O133 O 0.5347 0.0596 0.4176 0.093 Uiso 0.25 1 d P
C131 C 0.4628 0.0429 0.3832 0.086 Uiso 0.50 1 d P
C132 C 0.3538 -0.1098 0.3882 0.107 Uiso 0.50 1 d P
O141 O 0.3050 0.4455 1.2634 0.289 Uiso 1 1 d .
C141 C 0.2255 0.4564 1.2973 0.236 Uiso 1 1 d .
O151 O 0.2660 0.8399 0.5740 0.114 Uiso 0.50 1 d P
O152 O 0.2043 0.8397 0.5638 0.138 Uiso 0.50 1 d P
C151 C 0.2011 0.8252 0.5013 0.164 Uiso 0.50 1 d P
C152 C 0.2690 0.8356 0.5096 0.146 Uiso 0.50 1 d P
O161 O 0.1092 0.8646 0.5949 0.195 Uiso 0.50 1 d P
O162 O 0.0213 0.8757 0.6053 0.272 Uiso 0.50 1 d P
C161 C 0.0745 0.9075 0.5683 0.276 Uiso 1 1 d .
O171 O 0.0787 0.8919 1.0074 0.316 Uiso 1 1 d .
C171 C 0.1704 0.9459 1.0124 0.200 Uiso 0.50 1 d P
C172 C 0.1064 0.9681 1.0161 0.142 Uiso 0.50 1 d P
O181 O 0.0144 0.8836 0.7715 0.302 Uiso 0.50 1 d P
O182 O -0.0702 0.8164 0.8284 0.215 Uiso 0.50 1 d P
C181 C 0.0194 0.8825 0.8398 0.254 Uiso 1 1 d .
O191 O 0.1470 0.2173 0.3996 0.366 Uiso 1 1 d .
C191 C 0.2080 0.2665 0.3764 0.246 Uiso 1 1 d .
O201 O 0.3699 0.1156 0.3278 0.347 Uiso 1 1 d .
C201 C 0.3774 0.1766 0.2977 0.216 Uiso 1 1 d .
O211 O 0.3690 0.9905 1.0073 0.218 Uiso 1 1 d .
C211 C 0.4239 0.9808 0.9904 0.111 Uiso 0.50 1 d P
C212 C 0.4294 1.0380 1.0517 0.175 Uiso 0.50 1 d P
O221 O -0.0062 0.1281 0.8689 0.405 Uiso 1 1 d .
C221 C 0.0596 0.1347 0.8822 0.259 Uiso 1 1 d .
O231 O 0.1136 0.1845 1.0149 0.334 Uiso 0.50 1 d P
O232 O 0.1683 0.1780 1.0785 0.212 Uiso 0.50 1 d P
C231 C 0.1564 0.2179 1.0447 0.216 Uiso 1 1 d .
O241 O -0.0670 0.9412 0.7119 0.486 Uiso 1 1 d .
O251 O 0.7527 0.7270 0.7474 0.444 Uiso 0.50 1 d P
O252 O 0.6436 0.7627 0.9037 0.424 Uiso 0.50 1 d P
C251 C 0.5649 0.7834 0.8328 0.235 Uiso 0.50 1 d P
C252 C 0.5814 0.7608 0.8782 0.222 Uiso 0.50 1 d 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'
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
O9 Cu1 O11 175.5(2) . .
O9 Cu1 O1 93.6(2) . .
O11 Cu1 O1 87.0(2) . .
O9 Cu1 N1 92.2(2) . .
O11 Cu1 N1 86.7(2) . .
O1 Cu1 N1 170.8(2) . .
O9 Cu1 O13 97.2(2) . .
O11 Cu1 O13 87.0(2) . .
O1 Cu1 O13 103.20(19) . .
N1 Cu1 O13 83.2(2) . .
O9 Cu1 O23 83.7(2) . .
O11 Cu1 O23 92.1(2) . .
O1 Cu1 O23 76.50(18) . .
N1 Cu1 O23 97.0(2) . .
O13 Cu1 O23 179.1(2) . .
O15 Cu2 O17 175.2(2) . .
O15 Cu2 O1 93.0(2) . .
O17 Cu2 O1 87.8(2) . .
O15 Cu2 N2 92.9(3) . .
O17 Cu2 N2 85.8(2) . .
O1 Cu2 N2 172.0(2) . .
O15 Cu2 O19 94.8(2) . .
O17 Cu2 O19 89.7(2) . .
O1 Cu2 O19 102.01(19) . .
N2 Cu2 O19 82.8(2) . .
O15 Cu2 O11 86.3(2) . .
O17 Cu2 O11 89.3(2) . .
O1 Cu2 O11 75.25(19) . .
N2 Cu2 O11 99.8(2) . .
O19 Cu2 O11 177.1(2) . .
O21 Cu3 O23 177.6(2) . .
O21 Cu3 O1 92.7(2) . .
O23 Cu3 O1 88.7(2) . .
O21 Cu3 N3 92.6(2) . .
O23 Cu3 N3 86.2(2) . .
O1 Cu3 N3 172.2(2) . .
O21 Cu3 O17 88.3(2) . .
O23 Cu3 O17 93.9(2) . .
O1 Cu3 O17 78.05(19) . .
N3 Cu3 O17 96.4(2) . .
O27 Cu4 O29 173.5(2) . .
O27 Cu4 O2 92.9(2) . .
O29 Cu4 O2 87.6(2) . .
O27 Cu4 N4 94.4(2) . .
O29 Cu4 N4 84.3(2) . .
O2 Cu4 N4 169.6(2) . .
O27 Cu4 O31 95.3(2) . .
O29 Cu4 O31 90.9(2) . .
O2 Cu4 O31 103.4(2) . .
N4 Cu4 O31 83.2(2) . .
O33 Cu5 O35 179.3(2) . .
O33 Cu5 O2 92.3(2) . .
O35 Cu5 O2 88.3(2) . .
O33 Cu5 N5 93.1(2) . .
O35 Cu5 N5 86.3(2) . .
O2 Cu5 N5 172.8(3) . .
O33 Cu5 O29 89.0(2) . .
O35 Cu5 O29 90.8(2) . .
O2 Cu5 O29 76.48(18) . .
N5 Cu5 O29 98.8(2) . .
O42 Cu6 O39 176.1(2) . .
O42 Cu6 O2 88.8(2) . .
O39 Cu6 O2 93.7(2) . .
O42 Cu6 N6 88.1(2) . .
O39 Cu6 N6 89.5(2) . .
O2 Cu6 N6 176.5(2) . .
O42 Cu6 O43 86.8(2) . .
O39 Cu6 O43 95.77(19) . .
O2 Cu6 O43 98.88(19) . .
N6 Cu6 O43 79.2(2) . .
O42 Cu6 O35 94.1(2) . .
O39 Cu6 O35 83.55(19) . .
O2 Cu6 O35 75.83(19) . .
N6 Cu6 O35 106.2(2) . .
O43 Cu6 O35 174.58(19) . .
O4 Cu7 O3 76.6(2) . .
O4 Cu7 O16 170.7(2) . .
O3 Cu7 O16 94.6(2) . .
O4 Cu7 O13 96.3(2) . .
O3 Cu7 O13 172.8(3) . .
O16 Cu7 O13 92.6(2) . .
O4 Cu7 Cu8 38.27(17) . .
O3 Cu7 Cu8 38.39(18) . .
O16 Cu7 Cu8 132.68(17) . .
O13 Cu7 Cu8 134.45(17) . .
O3 Cu8 O4 77.5(3) . .
O3 Cu8 O31 173.1(2) . .
O4 Cu8 O31 95.8(2) . .
O3 Cu8 O34 95.2(3) . .
O4 Cu8 O34 172.7(3) . .
O31 Cu8 O34 91.5(2) . .
O3 Cu8 Cu7 39.18(18) . .
O4 Cu8 Cu7 38.39(18) . .
O31 Cu8 Cu7 134.01(16) . .
O34 Cu8 Cu7 134.26(19) . .
O6 Cu9 O5 79.2(2) . .
O6 Cu9 O22 175.4(2) . .
O5 Cu9 O22 96.2(2) . .
O6 Cu9 O19 94.7(2) . .
O5 Cu9 O19 171.5(2) . .
O22 Cu9 O19 89.9(2) . .
O6 Cu9 Cu10 39.31(16) . .
O5 Cu9 Cu10 40.04(16) . .
O22 Cu9 Cu10 136.19(17) . .
O19 Cu9 Cu10 133.33(16) . .
O6 Cu10 O5 79.1(2) . .
O6 Cu10 O40 171.1(2) . .
O5 Cu10 O40 95.5(2) . .
O6 Cu10 O37 95.4(2) . .
O5 Cu10 O37 174.5(2) . .
O40 Cu10 O37 90.1(2) . .
O6 Cu10 O54 94.3(2) . .
O5 Cu10 O54 87.7(2) . .
O40 Cu10 O54 92.53(19) . .
O37 Cu10 O54 92.14(19) . .
O6 Cu10 Cu9 39.12(15) . .
O5 Cu10 Cu9 40.05(17) . .
O40 Cu10 Cu9 135.43(15) . .
O37 Cu10 Cu9 134.41(16) . .
O54 Cu10 Cu9 89.20(12) . .
O7 Cu11 O8 77.2(2) . .
O7 Cu11 O10 169.1(2) . .
O8 Cu11 O10 97.1(2) . .
O7 Cu11 O25 93.0(2) . .
O8 Cu11 O25 168.7(2) . .
O10 Cu11 O25 91.7(2) . .
O7 Cu11 O45 106.1(2) . .
O8 Cu11 O45 92.1(2) . .
O10 Cu11 O45 83.1(2) . .
O25 Cu11 O45 96.1(2) . .
O7 Cu11 Cu12 37.23(15) . .
O8 Cu11 Cu12 39.93(14) . .
O10 Cu11 Cu12 136.41(16) . .
O25 Cu11 Cu12 130.03(16) . .
O45 Cu11 Cu12 101.51(13) . .
O7 Cu12 O28 169.4(2) . .
O7 Cu12 O43 96.3(2) . .
O28 Cu12 O43 93.6(2) . .
O7 Cu12 O8 78.1(2) . .
O28 Cu12 O8 92.2(2) . .
O43 Cu12 O8 174.2(2) . .
O7 Cu12 Cu11 38.28(15) . .
O28 Cu12 Cu11 131.82(16) . .
O43 Cu12 Cu11 134.53(15) . .
O8 Cu12 Cu11 39.84(14) . .
O45 Cu13 O46 82.5(2) . .
O45 Cu13 O26 95.0(2) . .
O46 Cu13 O26 177.0(2) . .
O45 Cu13 O47 167.9(2) . .
O46 Cu13 O47 91.8(2) . .
O26 Cu13 O47 90.4(2) . .
O45 Cu13 O48 102.1(2) . .
O46 Cu13 O48 98.3(2) . .
O26 Cu13 O48 83.8(2) . .
O47 Cu13 O48 89.3(3) . .
O45 Cu13 Cu14 42.26(15) . .
O46 Cu13 Cu14 40.37(16) . .
O26 Cu13 Cu14 136.96(17) . .
O47 Cu13 Cu14 130.51(17) . .
O48 Cu13 Cu14 106.23(17) . .
O46 Cu14 O49 167.2(2) . .
O46 Cu14 O45 82.4(2) . .
O49 Cu14 O45 89.4(2) . .
O46 Cu14 O50 95.6(2) . .
O49 Cu14 O50 91.5(2) . .
O45 Cu14 O50 173.4(2) . .
O46 Cu14 O44 99.6(2) . 2_667
O49 Cu14 O44 91.5(2) . 2_667
O45 Cu14 O44 100.6(2) . 2_667
O50 Cu14 O44 85.9(2) . 2_667
O46 Cu14 Cu13 41.19(16) . .
O49 Cu14 Cu13 129.28(16) . .
O45 Cu14 Cu13 41.30(15) . .
O50 Cu14 Cu13 135.94(17) . .
O44 Cu14 Cu13 106.14(13) 2_667 .
O54 Cu15 O54 79.0(2) 2_666 .
O54 Cu15 O38 171.5(2) 2_666 .
O54 Cu15 O38 93.3(2) . .
O54 Cu15 O53 99.5(2) 2_666 .
O54 Cu15 O53 178.5(2) . .
O38 Cu15 O53 88.2(2) . .
O54 Cu15 Cu15 39.54(15) 2_666 2_666
O54 Cu15 Cu15 39.49(14) . 2_666
O38 Cu15 Cu15 132.72(17) . 2_666
O53 Cu15 Cu15 139.02(16) . 2_666
C1 O1 Cu3 117.1(4) . .
C1 O1 Cu1 115.1(4) . .
Cu3 O1 Cu1 102.7(2) . .
C1 O1 Cu2 115.8(4) . .
Cu3 O1 Cu2 100.7(2) . .
Cu1 O1 Cu2 103.3(2) . .
C2 O2 Cu5 116.8(4) . .
C2 O2 Cu6 114.4(4) . .
Cu5 O2 Cu6 103.5(2) . .
C2 O2 Cu4 113.8(4) . .
Cu5 O2 Cu4 102.5(2) . .
Cu6 O2 Cu4 104.3(2) . .
C3B O3 C3A 28.0(10) . .
C3B O3 Cu8 128.7(9) . .
C3A O3 Cu8 125.0(9) . .
C3B O3 Cu7 128.1(9) . .
C3A O3 Cu7 126.6(9) . .
Cu8 O3 Cu7 102.4(3) . .
C3B C3A O3 73(3) . .
C3A C3B O3 79(3) . .
C4 O4 Cu8 128.8(5) . .
C4 O4 Cu7 127.8(5) . .
Cu8 O4 Cu7 103.3(3) . .
C5 O5 Cu10 127.9(5) . .
C5 O5 Cu9 123.0(5) . .
Cu10 O5 Cu9 99.9(2) . .
C6 O6 Cu9 128.8(5) . .
C6 O6 Cu10 128.4(5) . .
Cu9 O6 Cu10 101.6(2) . .
C7 O7 Cu12 127.1(5) . .
C7 O7 Cu11 128.1(5) . .
Cu12 O7 Cu11 104.5(2) . .
C8 O8 Cu11 122.7(5) . .
C8 O8 Cu12 123.7(4) . .
Cu11 O8 Cu12 100.2(2) . .
C9 N1 C18 109.4(6) . .
C9 N1 C16 109.4(6) . .
C18 N1 C16 110.7(7) . .
C9 N1 Cu1 117.3(5) . .
C18 N1 Cu1 107.7(5) . .
C16 N1 Cu1 102.1(5) . .
C14 C9 C10 119.5(8) . .
C14 C9 N1 117.7(7) . .
C10 C9 N1 122.8(7) . .
C11 C10 C9 117.9(7) . .
C11 C10 C15 115.7(8) . .
C9 C10 C15 126.3(7) . .
C10 C11 C12 122.5(9) . .
C13 C12 C11 118.8(9) . .
C12 C13 C14 119.9(8) . .
C13 C14 C9 121.2(9) . .
O10 C15 O9 121.7(7) . .
O10 C15 C10 116.4(7) . .
O9 C15 C10 121.9(8) . .
C15 O9 Cu1 122.9(5) . .
C15 O10 Cu11 113.5(5) . .
N1 C16 C17 114.2(7) . .
O12 C17 O11 124.1(8) . .
O12 C17 C16 120.2(8) . .
O11 C17 C16 115.7(8) . .
C17 O11 Cu1 114.4(6) . .
C17 O11 Cu2 148.5(5) . .
Cu1 O11 Cu2 93.6(2) . .
N1 C18 C19 118.7(6) . .
O14 C19 O13 124.7(8) . .
O14 C19 C18 117.1(7) . .
O13 C19 C18 118.1(7) . .
C19 O13 Cu7 113.9(5) . .
C19 O13 Cu1 110.0(5) . .
Cu7 O13 Cu1 134.5(3) . .
C20 N2 C27 108.8(6) . .
C20 N2 C29 109.6(7) . .
C27 N2 C29 111.1(7) . .
C20 N2 Cu2 118.2(5) . .
C27 N2 Cu2 100.8(5) . .
C29 N2 Cu2 108.0(5) . .
C25 C20 C21 119.1(8) . .
C25 C20 N2 118.5(7) . .
C21 C20 N2 122.4(7) . .
C22 C21 C20 118.2(8) . .
C22 C21 C26 116.0(8) . .
C20 C21 C26 125.8(7) . .
C21 C22 C23 122.0(9) . .
C24 C23 C22 118.9(10) . .
C23 C24 C25 120.8(10) . .
C24 C25 C20 121.0(9) . .
O16 C26 O15 122.1(8) . .
O16 C26 C21 115.9(7) . .
O15 C26 C21 121.9(7) . .
C26 O15 Cu2 121.1(5) . .
C26 O16 Cu7 111.3(5) . .
N2 C27 C28 113.4(7) . .
O18 C28 O17 125.7(9) . .
O18 C28 C27 118.8(8) . .
O17 C28 C27 115.4(8) . .
C28 O17 Cu2 113.9(6) . .
C28 O17 Cu3 148.1(6) . .
Cu2 O17 Cu3 92.2(2) . .
C30 C29 N2 120.2(8) . .
O20 C30 O19 124.1(8) . .
O20 C30 C29 117.2(8) . .
O19 C30 C29 118.6(7) . .
C30 O19 Cu9 116.5(5) . .
C30 O19 Cu2 109.3(5) . .
Cu9 O19 Cu2 134.0(3) . .
C40 N3 C31 108.5(6) . .
C40 N3 C38 111.0(6) . .
C31 N3 C38 110.5(6) . .
C40 N3 Cu3 108.5(4) . .
C31 N3 Cu3 115.7(5) . .
C38 N3 Cu3 102.6(5) . .
C36 C31 C32 121.3(7) . .
C36 C31 N3 117.7(7) . .
C32 C31 N3 121.0(6) . .
C31 C32 C33 116.2(7) . .
C31 C32 C37 127.7(7) . .
C33 C32 C37 116.1(7) . .
C34 C33 C32 122.2(8) . .
C33 C34 C35 119.3(8) . .
C34 C35 C36 121.0(8) . .
C31 C36 C35 119.9(8) . .
O22 C37 O21 121.0(7) . .
O22 C37 C32 117.9(7) . .
O21 C37 C32 121.1(7) . .
C37 O21 Cu3 122.1(5) . .
C37 O22 Cu9 112.1(5) . .
N3 C38 C39 114.0(6) . .
O24 C39 O23 125.6(8) . .
O24 C39 C38 117.6(7) . .
O23 C39 C38 116.8(7) . .
C39 O23 Cu3 113.8(5) . .
C39 O23 Cu1 147.3(5) . .
Cu3 O23 Cu1 91.9(2) . .
N3 C40 C41 115.4(6) . .
O26 C41 O25 127.3(7) . .
O26 C41 C40 116.1(7) . .
O25 C41 C40 116.6(7) . .
C41 O25 Cu11 128.2(5) . .
C41 O26 Cu13 139.0(5) . .
C42 N4 C49 110.1(6) . .
C42 N4 C51 111.0(6) . .
C49 N4 C51 108.7(7) . .
C42 N4 Cu4 118.6(5) . .
C49 N4 Cu4 99.9(4) . .
C51 N4 Cu4 107.8(5) . .
C43 C42 C47 119.0(8) . .
C43 C42 N4 123.4(6) . .
C47 C42 N4 117.5(7) . .
C42 C43 C44 118.4(7) . .
C42 C43 C48 125.7(8) . .
C44 C43 C48 115.9(7) . .
C45 C44 C43 122.1(9) . .
C46 C45 C44 118.8(10) . .
C45 C46 C47 121.5(8) . .
C46 C47 C42 120.0(9) . .
O27 C48 O28 121.1(7) . .
O27 C48 C43 122.2(8) . .
O28 C48 C43 116.5(8) . .
C48 O27 Cu4 121.3(5) . .
C48 O28 Cu12 110.6(5) . .
N4 C49 C50 110.9(7) . .
O30 C50 O29 125.5(8) . .
O30 C50 C49 118.5(8) . .
O29 C50 C49 116.0(7) . .
C50 O29 Cu4 113.1(5) . .
C50 O29 Cu5 147.3(6) . .
Cu4 O29 Cu5 91.18(19) . .
N4 C51 C52 117.2(7) . .
O32 C52 O31 124.4(9) . .
O32 C52 C51 116.4(7) . .
O31 C52 C51 119.1(7) . .
C52 O31 Cu8 111.4(5) . .
C52 O31 Cu4 110.6(5) . .
Cu8 O31 Cu4 136.1(2) . .
C60 N5 C62 111.2(7) . .
C60 N5 C53 111.2(6) . .
C62 N5 C53 105.3(7) . .
C60 N5 Cu5 102.4(5) . .
C62 N5 Cu5 110.6(5) . .
C53 N5 Cu5 116.3(5) . .
C58 C53 C54 120.3(7) . .
C58 C53 N5 117.7(7) . .
C54 C53 N5 122.0(7) . .
C53 C54 C55 116.6(8) . .
C53 C54 C59 126.7(7) . .
C55 C54 C59 116.5(8) . .
C56 C55 C54 121.7(9) . .
C57 C56 C55 121.1(9) . .
C56 C57 C58 118.4(9) . .
C57 C58 C53 121.8(9) . .
O33 C59 O34 121.2(7) . .
O33 C59 C54 122.9(7) . .
O34 C59 C54 115.9(7) . .
C59 O33 Cu5 122.5(5) . .
C59 O34 Cu8 111.7(5) . .
N5 C60 C61 112.6(7) . .
O36 C61 O35 125.8(10) . .
O36 C61 C60 118.0(9) . .
O35 C61 C60 116.2(8) . .
C61 O35 Cu5 114.2(6) . .
C61 O35 Cu6 150.4(6) . .
Cu5 O35 Cu6 91.9(2) . .
N5 C62 C63 114.9(7) . .
O38 C63 O37 128.5(7) . .
O38 C63 C62 114.5(7) . .
O37 C63 C62 116.8(6) . .
C63 O37 Cu10 126.3(5) . .
C63 O38 Cu15 128.5(5) . .
C71 N6 C64 112.9(6) . .
C71 N6 C73 110.5(6) . .
C64 N6 C73 106.4(5) . .
C71 N6 Cu6 104.7(4) . .
C64 N6 Cu6 114.5(5) . .
C73 N6 Cu6 107.7(4) . .
C69 C64 C65 119.6(7) . .
C69 C64 N6 119.0(7) . .
C65 C64 N6 121.3(6) . .
C66 C65 C64 117.5(7) . .
C66 C65 C70 117.8(7) . .
C64 C65 C70 124.8(6) . .
C67 C66 C65 122.5(8) . .
C66 C67 C68 119.6(8) . .
C67 C68 C69 119.3(9) . .
C64 C69 C68 121.5(8) . .
O39 C70 O40 119.2(7) . .
O39 C70 C65 123.2(7) . .
O40 C70 C65 117.6(6) . .
C70 O39 Cu6 120.6(5) . .
C70 O40 Cu10 107.8(4) . .
N6 C71 C72 113.1(7) . .
O41 C72 O42 124.5(7) . .
O41 C72 C71 119.0(8) . .
O42 C72 C71 116.3(7) . .
C72 O42 Cu6 112.6(5) . .
N6 C73 C74 114.4(6) . .
O44 C74 O43 125.6(7) . .
O44 C74 C73 119.6(7) . .
O43 C74 C73 114.7(7) . .
C74 O43 Cu12 111.6(5) . .
C74 O43 Cu6 109.5(5) . .
Cu12 O43 Cu6 138.2(2) . .
C74 O44 Cu14 129.0(5) . 2_667
C75 O45 Cu13 118.2(4) . .
C75 O45 Cu14 113.7(5) . .
Cu13 O45 Cu14 96.4(2) . .
C75 O45 Cu11 105.5(4) . .
Cu13 O45 Cu11 104.0(2) . .
Cu14 O45 Cu11 119.1(2) . .
C76 O46 Cu14 122.5(5) . .
C76 O46 Cu13 123.7(5) . .
Cu14 O46 Cu13 98.4(2) . .
C77 O47 Cu13 124.9(6) . .
C78 O48 Cu13 126.4(7) . .
C79 O49 Cu14 122.1(6) . .
N7 O50 Cu14 111.8(6) . .
O51 N7 O52 122.2(8) . .
O51 N7 O50 119.2(8) . .
O52 N7 O50 118.6(9) . .
C80 O53 Cu15 124.0(8) . .
C81 O54 Cu15 122.2(5) . 2_666
C81 O54 Cu15 121.5(5) . .
Cu15 O54 Cu15 101.0(2) 2_666 .
C81 O54 Cu10 112.8(4) . .
Cu15 O54 Cu10 103.9(2) 2_666 .
Cu15 O54 Cu10 89.6(2) . .
C112 O111 C111 27.4 . .
C112 C111 O111 50.7 . .
C111 C112 O111 101.9 . .
O122 O121 C121 99.9 . .
O122 O121 C122 66.5 . .
C121 O121 C122 61.3 . .
O121 C121 O122 34.2 . .
O121 C121 C122 80.3 . .
O122 C121 C122 63.4 . .
O121 O122 C121 45.9 . .
O121 O122 C122 84.1 . .
C121 O122 C122 59.6 . .
C121 C122 O122 57.0 . .
C121 C122 O121 38.4 . .
O122 C122 O121 29.4 . .
C132 O131 O132 115.6 . .
O131 O132 C131 143.0 . .
O132 C131 O133 84.1 . .
O152 O151 C152 80.7 . .
O151 O152 C151 101.7 . .
O151 O152 C152 58.9 . .
C151 O152 C152 43.4 . .
C152 C151 O152 81.9 . .
C151 C152 O151 94.6 . .
C151 C152 O152 54.7 . .
O151 C152 O152 40.5 . .
C161 O161 O162 54.9 . .
C161 O162 O161 52.2 . .
O161 C161 O162 72.9 . .
C172 O171 C171 49.4 . .
C172 C171 O171 49.9 . .
C171 C172 O171 80.6 . .
O181 C181 O182 89.2 . .
C211 O211 C212 72.2 . .
O211 C211 C212 64.5 . .
O211 C212 C211 43.2 . .
O231 C231 O232 108.1 . .
O252 C252 C251 133.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O9 1.939(6) .
Cu1 O11 1.940(6) .
Cu1 O1 2.023(5) .
Cu1 N1 2.053(6) .
Cu1 O13 2.262(5) .
Cu1 O23 2.405(5) .
Cu2 O15 1.925(5) .
Cu2 O17 1.938(5) .
Cu2 O1 2.037(5) .
Cu2 N2 2.049(7) .
Cu2 O19 2.305(5) .
Cu2 O11 2.407(5) .
Cu3 O21 1.928(5) .
Cu3 O23 1.945(5) .
Cu3 O1 2.000(5) .
Cu3 N3 2.034(6) .
Cu3 O17 2.357(6) .
Cu4 O27 1.924(5) .
Cu4 O29 1.955(5) .
Cu4 O2 2.024(5) .
Cu4 N4 2.051(6) .
Cu4 O31 2.230(5) .
Cu5 O33 1.921(5) .
Cu5 O35 1.936(5) .
Cu5 O2 2.003(5) .
Cu5 N5 2.032(6) .
Cu5 O29 2.418(5) .
Cu6 O42 1.929(5) .
Cu6 O39 1.936(5) .
Cu6 O2 2.010(5) .
Cu6 N6 2.038(6) .
Cu6 O43 2.377(5) .
Cu6 O35 2.424(5) .
Cu7 O4 1.905(6) .
Cu7 O3 1.931(6) .
Cu7 O16 1.953(6) .
Cu7 O13 1.975(5) .
Cu7 Cu8 2.9845(15) .
Cu8 O3 1.898(6) .
Cu8 O4 1.900(6) .
Cu8 O31 1.969(6) .
Cu8 O34 1.970(6) .
Cu9 O6 1.909(5) .
Cu9 O5 1.937(6) .
Cu9 O22 1.948(5) .
Cu9 O19 1.971(5) .
Cu9 Cu10 2.9644(14) .
Cu10 O6 1.917(5) .
Cu10 O5 1.936(5) .
Cu10 O40 1.978(5) .
Cu10 O37 2.002(5) .
Cu10 O54 2.420(5) .
Cu11 O7 1.934(5) .
Cu11 O8 1.968(5) .
Cu11 O10 1.970(5) .
Cu11 O25 1.991(5) .
Cu11 O45 2.415(6) .
Cu11 Cu12 3.0227(14) .
Cu12 O7 1.889(5) .
Cu12 O28 1.960(5) .
Cu12 O43 1.970(5) .
Cu12 O8 1.972(5) .
Cu13 O45 1.946(5) .
Cu13 O46 1.950(5) .
Cu13 O26 1.964(6) .
Cu13 O47 1.992(6) .
Cu13 O48 2.359(6) .
Cu13 Cu14 2.9291(14) .
Cu14 O46 1.918(5) .
Cu14 O49 1.972(5) .
Cu14 O45 1.982(5) .
Cu14 O50 2.001(5) .
Cu14 O44 2.307(6) 2_667
Cu15 O54 1.937(5) 2_666
Cu15 O54 1.939(5) .
Cu15 O38 1.947(5) .
Cu15 O53 1.966(5) .
Cu15 Cu15 2.9908(19) 2_666
O1 C1 1.434(8) .
O2 C2 1.432(8) .
O3 C3B 1.42(2) .
O3 C3A 1.46(2) .
C3A C3B 0.70(3) .
O4 C4 1.411(11) .
O5 C5 1.408(10) .
O6 C6 1.409(9) .
O7 C7 1.420(8) .
O8 C8 1.427(8) .
N1 C9 1.480(10) .
N1 C18 1.488(10) .
N1 C16 1.495(11) .
C9 C14 1.390(11) .
C9 C10 1.396(11) .
C10 C11 1.386(11) .
C10 C15 1.518(11) .
C11 C12 1.396(11) .
C12 C13 1.365(13) .
C13 C14 1.390(13) .
C15 O10 1.252(9) .
C15 O9 1.274(9) .
C16 C17 1.533(12) .
C17 O12 1.228(10) .
C17 O11 1.288(10) .
C18 C19 1.529(11) .
C19 O14 1.237(9) .
C19 O13 1.260(9) .
N2 C20 1.465(10) .
N2 C27 1.498(10) .
N2 C29 1.535(10) .
C20 C25 1.376(12) .
C20 C21 1.419(11) .
C21 C22 1.377(13) .
C21 C26 1.503(12) .
C22 C23 1.384(15) .
C23 C24 1.369(14) .
C24 C25 1.371(14) .
C26 O16 1.259(9) .
C26 O15 1.263(9) .
C27 C28 1.536(13) .
C28 O18 1.229(10) .
C28 O17 1.277(10) .
C29 C30 1.474(12) .
C30 O20 1.238(9) .
C30 O19 1.293(10) .
N3 C40 1.470(10) .
N3 C31 1.486(9) .
N3 C38 1.494(10) .
C31 C36 1.384(10) .
C31 C32 1.420(11) .
C32 C33 1.422(11) .
C32 C37 1.500(10) .
C33 C34 1.380(11) .
C34 C35 1.381(13) .
C35 C36 1.386(12) .
C37 O22 1.259(9) .
C37 O21 1.274(9) .
C38 C39 1.519(11) .
C39 O24 1.247(9) .
C39 O23 1.263(9) .
C40 C41 1.529(10) .
C41 O26 1.256(9) .
C41 O25 1.262(9) .
N4 C42 1.475(11) .
N4 C49 1.505(10) .
N4 C51 1.511(11) .
C42 C43 1.392(11) .
C42 C47 1.400(10) .
C43 C44 1.400(12) .
C43 C48 1.513(10) .
C44 C45 1.367(12) .
C45 C46 1.356(14) .
C46 C47 1.380(13) .
C48 O27 1.270(9) .
C48 O28 1.280(10) .
C49 C50 1.546(12) .
C50 O30 1.235(10) .
C50 O29 1.256(10) .
C51 C52 1.522(13) .
C52 O32 1.237(10) .
C52 O31 1.268(9) .
N5 C60 1.487(11) .
N5 C62 1.489(10) .
N5 C53 1.497(10) .
C53 C58 1.395(11) .
C53 C54 1.395(11) .
C54 C55 1.414(11) .
C54 C59 1.496(11) .
C55 C56 1.389(13) .
C56 C57 1.355(14) .
C57 C58 1.390(12) .
C59 O33 1.250(9) .
C59 O34 1.276(9) .
C60 C61 1.532(14) .
C61 O36 1.222(11) .
C61 O35 1.265(10) .
C62 C63 1.545(10) .
C63 O38 1.263(9) .
C63 O37 1.267(9) .
N6 C71 1.480(9) .
N6 C64 1.481(9) .
N6 C73 1.501(9) .
C64 C69 1.381(11) .
C64 C65 1.420(10) .
C65 C66 1.402(10) .
C65 C70 1.485(11) .
C66 C67 1.371(12) .
C67 C68 1.389(13) .
C68 C69 1.393(12) .
C70 O39 1.274(8) .
C70 O40 1.284(9) .
C71 C72 1.537(11) .
C72 O41 1.238(9) .
C72 O42 1.292(10) .
C73 C74 1.539(10) .
C74 O44 1.236(9) .
C74 O43 1.278(9) .
O44 Cu14 2.307(6) 2_667
O45 C75 1.445(9) .
O46 C76 1.436(9) .
O47 C77 1.416(12) .
O48 C78 1.403(12) .
O49 C79 1.439(12) .
O50 N7 1.289(9) .
N7 O51 1.220(10) .
N7 O52 1.241(9) .
O53 C80 1.518(14) .
O54 C81 1.442(10) .
O54 Cu15 1.937(5) 2_666
O111 C112 1.2916 .
O111 C111 1.6335 .
C111 C112 0.7684 .
O121 O122 0.8158 .
O121 C121 1.0425 .
O121 C122 1.6538 .
C121 O122 1.4303 .
C121 C122 1.4720 .
O122 C122 1.5253 .
O131 C132 1.1981 .
O131 O132 1.2188 .
O132 C131 1.4159 .
O133 C131 1.4427 .
O141 C141 1.6585 .
O151 O152 1.1294 .
O151 C152 1.4892 .
O152 C151 1.4144 .
O152 C152 1.7168 .
C151 C152 1.1920 .
O161 C161 1.3598 .
O161 O162 1.6451 .
O162 C161 1.4071 .
O171 C172 1.3056 .
O171 C171 1.6837 .
C171 C172 1.2965 .
O181 C181 1.6026 .
O182 C181 1.7283 .
O191 C191 1.4336 .
O201 C201 1.4296 .
O211 C211 1.0951 .
O211 C212 1.4432 .
C211 C212 1.5225 .
O221 C221 1.1872 .
O231 C231 0.9985 .
O232 C231 1.2466 .
O252 C252 1.2519 .
C251 C252 1.2881 .
