#------------------------------------------------------------------------------
#$Date: 2016-02-13 21:28:24 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176429 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/01/7220129.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_7220129
loop_
_publ_author_name
'Qin, Xiao ting'
'zhang, guonan'
'gao, yanfei'
'liu, hou-ting'
'Du, Chunfang'
'Liu, Zhiliang'
_publ_section_title
;
 Metallo-supramolecular grid-type architectures for highly and selectively
 efficient adsorption of dyes in water
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA02183A
_journal_year                    2015
_chemical_formula_sum            'C60 H49 Cu5.5 I2 N27 O5'
_chemical_formula_weight         1831.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-10-31 deposited with the CCDC.
2015-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 113.501(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.089(2)
_cell_length_b                   19.3049(14)
_cell_length_c                   30.127(3)
_cell_measurement_reflns_used    4865
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.0870
_cell_measurement_theta_min      2.8970
_cell_volume                     13381(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1555
_diffrn_reflns_av_sigmaI/netI    0.1424
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            43158
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.57
_exptl_absorpt_coefficient_mu    2.712
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.818
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             7228
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.988
_refine_diff_density_min         -1.592
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     903
_refine_ls_number_reflns         11794
_refine_ls_number_restraints     2862
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.1670
_refine_ls_R_factor_gt           0.1120
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0988P)²+888.6369P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2648
_refine_ls_wR_factor_ref         0.3101
_reflns_number_gt                7128
_reflns_number_total             11794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ra02183a2.cif
_cod_data_source_block           exp_3061
_cod_original_cell_volume        13382(2)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C60 H49 Cu5.50 I2 N27 O5'
_cod_database_code               7220129
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.60056(7) 0.84605(9) 0.36481(6) 0.0276(4) Uani 1 1 d U
Cu2 Cu 0.73443(7) 0.71354(9) 0.35295(6) 0.0318(4) Uani 1 1 d U
Cu3 Cu 0.5000 0.71591(13) 0.2500 0.0329(6) Uani 1 2 d SU
Cu4 Cu 0.61874(6) 0.58482(9) 0.23339(6) 0.0247(4) Uani 1 1 d U
Cu5 Cu 0.5000 0.43080(14) 0.2500 0.0317(6) Uani 1 2 d SU
Cu6 Cu 0.29145(7) 0.76986(10) 0.48556(7) 0.0390(5) Uani 1 1 d U
Cu7 Cu 0.5000 0.98910(14) 0.2500 0.0344(6) Uani 1 2 d SU
I1 I 0.37278(4) 0.81146(6) 0.46391(4) 0.0469(3) Uani 1 1 d U
I2 I 0.25415(5) 0.64486(6) 0.47370(5) 0.0570(4) Uani 1 1 d U
N1 N 0.4276(5) 1.0438(6) 0.2524(4) 0.032(2) Uani 1 1 d U
N2 N 0.5013(4) 0.9522(6) 0.3107(4) 0.028(2) Uani 1 1 d U
N3 N 0.4646(4) 0.9595(6) 0.3686(4) 0.030(2) Uani 1 1 d U
N4 N 0.5338(5) 0.9122(6) 0.3489(4) 0.030(2) Uani 1 1 d U
N5 N 0.5833(5) 0.8399(6) 0.4241(4) 0.031(2) Uani 1 1 d U
N6 N 0.6553(4) 0.7721(6) 0.4023(4) 0.026(2) Uani 1 1 d U
N7 N 0.6892(4) 0.7023(6) 0.4676(4) 0.027(2) Uani 1 1 d U
N8 N 0.6956(4) 0.7283(6) 0.3970(4) 0.029(2) Uani 1 1 d U
N9 N 0.7779(5) 0.6368(6) 0.4052(4) 0.033(2) Uani 1 1 d U
N10 N 0.6787(5) 0.5077(6) 0.2971(4) 0.032(2) Uani 1 1 d U
N11 N 0.5967(4) 0.5986(6) 0.2884(4) 0.0260(19) Uani 1 1 d U
N12 N 0.5990(4) 0.5838(6) 0.3631(4) 0.0226(19) Uani 1 1 d U
N13 N 0.5572(5) 0.6432(6) 0.2930(4) 0.028(2) Uani 1 1 d U
N14 N 0.4865(4) 0.7166(6) 0.3146(4) 0.028(2) Uani 1 1 d U
N15 N 0.4346(4) 0.7888(6) 0.2376(4) 0.027(2) Uani 1 1 d U
N16 N 0.4019(4) 0.8298(6) 0.2006(4) 0.025(2) Uani 1 1 d U
N17 N 0.3739(4) 0.8481(6) 0.2621(4) 0.0228(18) Uani 1 1 d U
N18 N 0.3283(5) 0.9211(6) 0.1415(4) 0.034(2) Uani 1 1 d U
N19 N 0.7906(5) 0.7869(6) 0.3424(4) 0.033(2) Uani 1 1 d U
N20 N 0.7131(4) 0.6988(6) 0.2832(4) 0.0249(19) Uani 1 1 d U
N21 N 0.7320(4) 0.7255(6) 0.2177(4) 0.027(2) Uani 1 1 d U
N22 N 0.6790(4) 0.6593(6) 0.2463(4) 0.0251(19) Uani 1 1 d U
N23 N 0.6224(4) 0.5935(6) 0.1684(4) 0.0242(19) Uani 1 1 d U
N24 N 0.5565(4) 0.5173(6) 0.1925(4) 0.026(2) Uani 1 1 d U
N25 N 0.5082(4) 0.4661(6) 0.1203(4) 0.0235(19) Uani 1 1 d U
N26 N 0.5199(4) 0.4716(6) 0.1986(4) 0.026(2) Uani 1 1 d U
N27 N 0.4438(5) 0.3722(6) 0.1921(4) 0.034(2) Uani 1 1 d U
O1 O 0.3580(7) 0.3934(8) 0.4844(5) 0.076(4) Uani 1 1 d U
H1C H 0.3327 0.3992 0.4557 0.091 Uiso 1 1 d R
O2 O 0.5212(6) 0.4138(7) 0.4744(4) 0.066(4) Uani 1 1 d U
H2 H 0.5085 0.4335 0.4481 0.099 Uiso 1 1 calc R
O3 O 0.5866(10) 0.0869(12) 0.3981(8) 0.129(7) Uani 1 1 d U
H3 H 0.5774 0.1268 0.3890 0.193 Uiso 1 1 calc R
O4 O 0.4724(10) 0.0763(14) 0.4249(9) 0.187(9) Uani 1 1 d U
H4C H 0.4701 0.0413 0.4071 0.224 Uiso 1 1 d R
H4B H 0.4494 0.0715 0.4391 0.224 Uiso 1 1 d R
O5 O 0.4408(11) 0.1949(14) 0.3684(10) 0.220(11) Uani 1 1 d U
H5C H 0.4504 0.1524 0.3728 0.264 Uiso 1 1 d R
H5B H 0.4677 0.2170 0.3642 0.264 Uiso 1 1 d R
C1 C 0.3892(6) 1.0908(8) 0.2216(6) 0.039(3) Uani 1 1 d U
H1A H 0.3961 1.1060 0.1951 0.047 Uiso 1 1 calc R
C2 C 0.3414(6) 1.1165(9) 0.2275(6) 0.043(3) Uani 1 1 d U
H2A H 0.3158 1.1465 0.2049 0.052 Uiso 1 1 calc R
C3 C 0.3325(6) 1.0964(8) 0.2681(6) 0.040(3) Uani 1 1 d U
H3A H 0.3014 1.1144 0.2737 0.048 Uiso 1 1 calc R
C4 C 0.3700(5) 1.0491(8) 0.3004(5) 0.033(2) Uani 1 1 d U
H4 H 0.3638 1.0337 0.3272 0.039 Uiso 1 1 calc R
C5 C 0.4172(6) 1.0256(8) 0.2911(5) 0.031(2) Uani 1 1 d U
C6 C 0.4602(5) 0.9784(7) 0.3243(5) 0.030(2) Uani 1 1 d U
C7 C 0.5104(6) 0.9176(8) 0.3824(5) 0.031(2) Uani 1 1 d U
C8 C 0.5391(5) 0.8785(7) 0.4260(5) 0.030(2) Uani 1 1 d U
C9 C 0.5245(6) 0.8747(8) 0.4666(5) 0.032(2) Uani 1 1 d U
H9 H 0.4951 0.9017 0.4691 0.039 Uiso 1 1 calc R
C10 C 0.5566(6) 0.8279(8) 0.5028(5) 0.035(3) Uani 1 1 d U
H10 H 0.5487 0.8251 0.5305 0.042 Uiso 1 1 calc R
C11 C 0.6001(6) 0.7849(8) 0.4996(5) 0.033(2) Uani 1 1 d U
H11 H 0.6196 0.7522 0.5231 0.040 Uiso 1 1 calc R
C12 C 0.6120(6) 0.7947(7) 0.4586(5) 0.028(2) Uani 1 1 d U
C13 C 0.6533(6) 0.7551(7) 0.4452(5) 0.029(2) Uani 1 1 d U
C14 C 0.7146(5) 0.6895(7) 0.4365(5) 0.029(2) Uani 1 1 d U
C15 C 0.7582(6) 0.6356(7) 0.4418(5) 0.032(2) Uani 1 1 d U
C16 C 0.7770(6) 0.5891(8) 0.4792(6) 0.040(3) Uani 1 1 d U
H16 H 0.7617 0.5896 0.5027 0.048 Uiso 1 1 calc R
C17 C 0.8192(7) 0.5414(8) 0.4813(6) 0.044(3) Uani 1 1 d U
H17 H 0.8323 0.5085 0.5059 0.052 Uiso 1 1 calc R
C18 C 0.8417(6) 0.5442(8) 0.4453(6) 0.041(3) Uani 1 1 d U
H18 H 0.8709 0.5138 0.4464 0.049 Uiso 1 1 calc R
C19 C 0.8199(6) 0.5926(8) 0.4083(5) 0.037(3) Uani 1 1 d U
H19 H 0.8352 0.5941 0.3848 0.044 Uiso 1 1 calc R
C20 C 0.7205(6) 0.4637(8) 0.2999(6) 0.037(3) Uani 1 1 d U
H20 H 0.7308 0.4594 0.2736 0.045 Uiso 1 1 calc R
C21 C 0.7497(6) 0.4232(9) 0.3415(6) 0.043(3) Uani 1 1 d U
H21 H 0.7792 0.3931 0.3427 0.052 Uiso 1 1 calc R
C22 C 0.7346(7) 0.4283(9) 0.3794(6) 0.045(3) Uani 1 1 d U
H22 H 0.7529 0.4010 0.4067 0.054 Uiso 1 1 calc R
C23 C 0.6922(6) 0.4740(8) 0.3777(5) 0.034(2) Uani 1 1 d U
H23 H 0.6817 0.4785 0.4038 0.041 Uiso 1 1 calc R
C24 C 0.6656(5) 0.5127(7) 0.3371(5) 0.029(2) Uani 1 1 d U
C25 C 0.6197(6) 0.5653(8) 0.3306(5) 0.031(2) Uani 1 1 d U
C26 C 0.5597(5) 0.6335(7) 0.3370(5) 0.026(2) Uani 1 1 d U
C27 C 0.5199(5) 0.6754(7) 0.3517(5) 0.027(2) Uani 1 1 d U
C28 C 0.5144(6) 0.6769(7) 0.3951(5) 0.028(2) Uani 1 1 d U
H28 H 0.5375 0.6493 0.4209 0.033 Uiso 1 1 calc R
C29 C 0.4719(5) 0.7225(7) 0.3992(5) 0.029(2) Uani 1 1 d U
H29 H 0.4664 0.7244 0.4280 0.035 Uiso 1 1 calc R
C30 C 0.4392(5) 0.7635(7) 0.3609(5) 0.027(2) Uani 1 1 d U
H30 H 0.4115 0.7935 0.3634 0.033 Uiso 1 1 calc R
C31 C 0.4478(6) 0.7597(7) 0.3184(5) 0.029(2) Uani 1 1 d U
C32 C 0.4169(5) 0.7987(7) 0.2739(5) 0.028(2) Uani 1 1 d U
C33 C 0.3653(5) 0.8634(7) 0.2165(5) 0.027(2) Uani 1 1 d U
C34 C 0.3243(5) 0.9123(7) 0.1839(5) 0.028(2) Uani 1 1 d U
C35 C 0.2834(6) 0.9451(8) 0.1958(5) 0.035(2) Uani 1 1 d U
H35 H 0.2815 0.9376 0.2256 0.042 Uiso 1 1 calc R
C36 C 0.2450(6) 0.9900(8) 0.1623(5) 0.035(3) Uani 1 1 d U
H36 H 0.2164 1.0126 0.1690 0.042 Uiso 1 1 calc R
C37 C 0.2497(6) 1.0004(8) 0.1193(6) 0.039(3) Uani 1 1 d U
H37 H 0.2246 1.0307 0.0965 0.047 Uiso 1 1 calc R
C38 C 0.2928(6) 0.9651(7) 0.1095(5) 0.033(3) Uani 1 1 d U
H38 H 0.2964 0.9726 0.0803 0.039 Uiso 1 1 calc R
C39 C 0.8285(6) 0.8314(7) 0.3738(6) 0.034(3) Uani 1 1 d U
H39 H 0.8304 0.8347 0.4052 0.041 Uiso 1 1 calc R
C40 C 0.8648(6) 0.8726(7) 0.3600(6) 0.036(3) Uani 1 1 d U
H40 H 0.8921 0.9007 0.3830 0.043 Uiso 1 1 calc R
C41 C 0.8615(6) 0.8727(8) 0.3139(5) 0.036(3) Uani 1 1 d U
H41 H 0.8841 0.9026 0.3044 0.044 Uiso 1 1 calc R
C42 C 0.8225(6) 0.8259(7) 0.2809(5) 0.034(3) Uani 1 1 d U
H42 H 0.8208 0.8215 0.2496 0.040 Uiso 1 1 calc R
C43 C 0.7855(6) 0.7852(7) 0.2966(5) 0.029(2) Uani 1 1 d U
C44 C 0.7444(5) 0.7373(7) 0.2644(5) 0.027(2) Uani 1 1 d U
C45 C 0.6918(6) 0.6774(7) 0.2074(5) 0.027(2) Uani 1 1 d U
C46 C 0.6593(5) 0.6407(7) 0.1624(5) 0.027(2) Uani 1 1 d U
C47 C 0.6606(5) 0.6514(7) 0.1170(5) 0.024(2) Uani 1 1 d U
H47 H 0.6853 0.6838 0.1124 0.029 Uiso 1 1 calc R
C48 C 0.6231(5) 0.6110(7) 0.0790(5) 0.027(2) Uani 1 1 d U
H48 H 0.6245 0.6154 0.0487 0.032 Uiso 1 1 calc R
C49 C 0.5839(6) 0.5647(7) 0.0842(5) 0.029(2) Uani 1 1 d U
H49 H 0.5579 0.5400 0.0580 0.035 Uiso 1 1 calc R
C50 C 0.5854(5) 0.5568(7) 0.1308(5) 0.025(2) Uani 1 1 d U
C51 C 0.5475(5) 0.5123(7) 0.1460(5) 0.029(2) Uani 1 1 d U
C52 C 0.4910(6) 0.4449(7) 0.1549(5) 0.031(2) Uani 1 1 d U
C53 C 0.4484(6) 0.3882(8) 0.1497(5) 0.030(2) Uani 1 1 d U
C54 C 0.4156(6) 0.3568(8) 0.1063(6) 0.036(3) Uani 1 1 d U
H54 H 0.4185 0.3702 0.0777 0.043 Uiso 1 1 calc R
C55 C 0.3773(7) 0.3037(9) 0.1068(6) 0.048(3) Uani 1 1 d U
H55 H 0.3557 0.2794 0.0787 0.058 Uiso 1 1 calc R
C56 C 0.3722(6) 0.2882(8) 0.1492(6) 0.040(3) Uani 1 1 d U
H56 H 0.3460 0.2544 0.1497 0.048 Uiso 1 1 calc R
C57 C 0.4051(6) 0.3218(8) 0.1904(6) 0.039(3) Uani 1 1 d U
H57 H 0.4011 0.3100 0.2189 0.047 Uiso 1 1 calc R
C58 C 0.3728(8) 0.4571(9) 0.5047(6) 0.053(4) Uani 1 1 d U
H58A H 0.3798 0.4546 0.5384 0.079 Uiso 1 1 calc R
H58B H 0.3418 0.4891 0.4886 0.079 Uiso 1 1 calc R
H58C H 0.4075 0.4726 0.5014 0.079 Uiso 1 1 calc R
C59 C 0.4967(8) 0.3480(11) 0.4692(7) 0.066(5) Uani 1 1 d U
H59A H 0.5250 0.3161 0.4902 0.099 Uiso 1 1 calc R
H59B H 0.4845 0.3330 0.4363 0.099 Uiso 1 1 calc R
H59C H 0.4637 0.3495 0.4778 0.099 Uiso 1 1 calc R
C60 C 0.5801(13) 0.0766(14) 0.4381(8) 0.098(7) Uani 1 1 d U
H60A H 0.6157 0.0874 0.4651 0.147 Uiso 1 1 calc R
H60B H 0.5703 0.0289 0.4400 0.147 Uiso 1 1 calc R
H60C H 0.5495 0.1057 0.4390 0.147 Uiso 1 1 calc R
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'
O O 0.0106 0.0060 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
N16 Cu1 N6 101.1(4) 2_655 .
N16 Cu1 N5 161.8(5) 2_655 .
N6 Cu1 N5 78.3(4) . .
N16 Cu1 N4 99.9(4) 2_655 .
N6 Cu1 N4 155.9(5) . .
N5 Cu1 N4 78.1(5) . .
N16 Cu1 N18 75.0(4) 2_655 2_655
N6 Cu1 N18 96.5(4) . 2_655
N5 Cu1 N18 123.2(4) . 2_655
N4 Cu1 N18 100.1(4) . 2_655
N8 Cu2 N20 138.4(4) . .
N8 Cu2 N19 123.2(5) . .
N20 Cu2 N19 81.4(4) . .
N8 Cu2 N9 81.1(5) . .
N20 Cu2 N9 122.1(5) . .
N19 Cu2 N9 113.8(4) . .
N13 Cu3 N13 93.9(6) 2_655 .
N13 Cu3 N15 92.6(4) 2_655 .
N13 Cu3 N15 151.4(4) . .
N13 Cu3 N15 151.4(4) 2_655 2_655
N13 Cu3 N15 92.6(4) . 2_655
N15 Cu3 N15 94.8(6) . 2_655
N13 Cu3 N14 105.0(4) 2_655 .
N13 Cu3 N14 75.6(4) . .
N15 Cu3 N14 75.9(4) . .
N15 Cu3 N14 103.6(4) 2_655 .
N13 Cu3 N14 75.6(4) 2_655 2_655
N13 Cu3 N14 105.0(4) . 2_655
N15 Cu3 N14 103.6(4) . 2_655
N15 Cu3 N14 75.9(4) 2_655 2_655
N14 Cu3 N14 179.3(6) . 2_655
N11 Cu4 N23 162.1(4) . .
N11 Cu4 N22 100.6(4) . .
N23 Cu4 N22 78.7(4) . .
N11 Cu4 N24 101.0(4) . .
N23 Cu4 N24 77.6(4) . .
N22 Cu4 N24 156.1(4) . .
N11 Cu4 N10 73.1(4) . .
N23 Cu4 N10 124.8(4) . .
N22 Cu4 N10 96.0(4) . .
N24 Cu4 N10 99.8(4) . .
N26 Cu5 N26 132.9(7) 2_655 .
N26 Cu5 N27 81.8(5) 2_655 2_655
N26 Cu5 N27 125.2(4) . 2_655
N26 Cu5 N27 125.2(4) 2_655 .
N26 Cu5 N27 81.8(5) . .
N27 Cu5 N27 114.3(7) 2_655 .
I1 Cu6 I2 123.72(8) . .
I1 Cu6 I2 118.73(8) . 7_566
I2 Cu6 I2 117.47(7) . 7_566
I1 Cu6 Cu6 176.03(13) . 7_566
I2 Cu6 Cu6 59.04(8) . 7_566
I2 Cu6 Cu6 58.43(7) 7_566 7_566
N2 Cu7 N2 137.2(7) . 2_655
N2 Cu7 N1 81.0(4) . .
N2 Cu7 N1 121.2(4) 2_655 .
N2 Cu7 N1 121.2(4) . 2_655
N2 Cu7 N1 81.0(4) 2_655 2_655
N1 Cu7 N1 120.5(7) . 2_655
Cu6 I2 Cu6 62.53(7) . 7_566
C5 N1 C1 115.6(12) . .
C5 N1 Cu7 111.4(9) . .
C1 N1 Cu7 133.0(10) . .
C6 N2 N4 103.3(11) . .
C6 N2 Cu7 114.8(9) . .
N4 N2 Cu7 141.5(8) . .
C7 N3 C6 101.2(11) . .
N2 N4 C7 107.1(11) . .
N2 N4 Cu1 136.7(9) . .
C7 N4 Cu1 116.1(9) . .
C12 N5 C8 121.8(12) . .
C12 N5 Cu1 119.7(9) . .
C8 N5 Cu1 118.4(9) . .
C13 N6 N8 105.7(10) . .
C13 N6 Cu1 115.9(9) . .
N8 N6 Cu1 138.4(9) . .
C14 N7 C13 101.4(11) . .
C14 N8 N6 105.1(11) . .
C14 N8 Cu2 115.5(9) . .
N6 N8 Cu2 139.2(9) . .
C19 N9 C15 117.5(12) . .
C19 N9 Cu2 131.2(10) . .
C15 N9 Cu2 111.3(9) . .
C20 N10 C24 116.8(12) . .
C20 N10 Cu4 132.0(10) . .
C24 N10 Cu4 111.3(8) . .
C25 N11 N13 105.2(11) . .
C25 N11 Cu4 125.4(9) . .
N13 N11 Cu4 129.3(9) . .
C25 N12 C26 99.7(11) . .
C26 N13 N11 105.6(10) . .
C26 N13 Cu3 118.2(9) . .
N11 N13 Cu3 136.2(9) . .
C31 N14 C27 122.3(12) . .
C31 N14 Cu3 118.7(9) . .
C27 N14 Cu3 119.0(9) . .
N16 N15 C32 107.5(11) . .
N16 N15 Cu3 136.3(9) . .
C32 N15 Cu3 116.2(9) . .
N15 N16 C33 105.2(10) . .
N15 N16 Cu1 133.4(8) . 2_655
C33 N16 Cu1 121.3(9) . 2_655
C33 N17 C32 102.0(10) . .
C38 N18 C34 119.7(12) . .
C38 N18 Cu1 130.0(10) . 2_655
C34 N18 Cu1 110.3(9) . 2_655
C43 N19 C39 119.4(13) . .
C43 N19 Cu2 110.1(9) . .
C39 N19 Cu2 130.5(10) . .
N22 N20 C44 104.5(10) . .
N22 N20 Cu2 141.1(9) . .
C44 N20 Cu2 114.2(9) . .
C45 N21 C44 101.8(11) . .
N20 N22 C45 105.8(11) . .
N20 N22 Cu4 138.8(8) . .
C45 N22 Cu4 115.5(9) . .
C50 N23 C46 121.2(11) . .
C50 N23 Cu4 119.6(9) . .
C46 N23 Cu4 119.0(9) . .
C51 N24 N26 105.0(10) . .
C51 N24 Cu4 116.9(9) . .
N26 N24 Cu4 138.1(9) . .
C51 N25 C52 98.5(11) . .
C52 N26 N24 104.7(11) . .
C52 N26 Cu5 114.5(9) . .
N24 N26 Cu5 140.7(9) . .
C53 N27 C57 117.0(12) . .
C53 N27 Cu5 112.3(9) . .
C57 N27 Cu5 130.7(10) . .
C2 C1 N1 124.3(15) . .
C1 C2 C3 118.0(14) . .
C2 C3 C4 120.0(14) . .
C3 C4 C5 117.6(14) . .
N1 C5 C4 124.3(13) . .
N1 C5 C6 114.4(11) . .
C4 C5 C6 121.3(13) . .
N3 C6 N2 115.4(12) . .
N3 C6 C5 126.5(12) . .
N2 C6 C5 118.1(12) . .
N3 C7 N4 113.0(12) . .
N3 C7 C8 131.5(12) . .
N4 C7 C8 115.4(12) . .
N5 C8 C9 120.4(13) . .
N5 C8 C7 111.9(12) . .
C9 C8 C7 127.6(12) . .
C10 C9 C8 116.2(13) . .
C9 C10 C11 123.3(14) . .
C12 C11 C10 115.4(13) . .
N5 C12 C11 122.8(13) . .
N5 C12 C13 110.3(12) . .
C11 C12 C13 126.7(13) . .
N7 C13 N6 113.0(11) . .
N7 C13 C12 131.2(12) . .
N6 C13 C12 115.8(12) . .
N8 C14 N7 114.8(12) . .
N8 C14 C15 118.8(12) . .
N7 C14 C15 126.3(12) . .
C16 C15 N9 123.7(14) . .
C16 C15 C14 123.3(13) . .
N9 C15 C14 113.0(12) . .
C15 C16 C17 118.7(15) . .
C16 C17 C18 118.2(14) . .
C19 C18 C17 119.6(14) . .
N9 C19 C18 122.3(14) . .
N10 C20 C21 121.9(14) . .
C22 C21 C20 119.5(14) . .
C21 C22 C23 119.6(16) . .
C24 C23 C22 119.0(14) . .
C23 C24 N10 123.2(13) . .
C23 C24 C25 124.7(13) . .
N10 C24 C25 112.1(12) . .
N12 C25 N11 115.2(13) . .
N12 C25 C24 126.7(13) . .
N11 C25 C24 118.1(12) . .
N13 C26 N12 114.3(11) . .
N13 C26 C27 117.1(12) . .
N12 C26 C27 128.6(12) . .
N14 C27 C28 120.6(12) . .
N14 C27 C26 110.0(12) . .
C28 C27 C26 129.3(12) . .
C27 C28 C29 117.5(12) . .
C30 C29 C28 120.0(13) . .
C29 C30 C31 119.2(13) . .
N14 C31 C30 120.4(13) . .
N14 C31 C32 112.6(12) . .
C30 C31 C32 126.9(13) . .
N15 C32 N17 111.5(11) . .
N15 C32 C31 116.5(12) . .
N17 C32 C31 131.9(12) . .
N17 C33 N16 113.7(11) . .
N17 C33 C34 128.3(12) . .
N16 C33 C34 117.9(12) . .
N18 C34 C35 122.8(13) . .
N18 C34 C33 115.4(11) . .
C35 C34 C33 121.8(13) . .
C34 C35 C36 118.2(14) . .
C37 C36 C35 119.2(13) . .
C36 C37 C38 119.6(13) . .
N18 C38 C37 120.5(14) . .
N19 C39 C40 121.1(14) . .
C41 C40 C39 121.7(14) . .
C40 C41 C42 117.6(14) . .
C41 C42 C43 118.5(14) . .
N19 C43 C42 121.3(13) . .
N19 C43 C44 117.6(12) . .
C42 C43 C44 121.0(13) . .
N21 C44 N20 114.6(12) . .
N21 C44 C43 128.7(12) . .
N20 C44 C43 116.7(12) . .
N21 C45 N22 113.3(11) . .
N21 C45 C46 131.0(12) . .
N22 C45 C46 115.7(12) . .
N23 C46 C47 120.8(12) . .
N23 C46 C45 111.1(11) . .
C47 C46 C45 128.1(13) . .
C46 C47 C48 116.8(12) . .
C49 C48 C47 123.1(13) . .
C48 C49 C50 116.6(12) . .
N23 C50 C49 121.4(12) . .
N23 C50 C51 111.0(11) . .
C49 C50 C51 127.6(12) . .
N25 C51 N24 116.0(12) . .
N25 C51 C50 128.9(13) . .
N24 C51 C50 114.9(12) . .
N25 C51 C52 41.1(7) . .
N24 C51 C52 75.0(9) . .
C50 C51 C52 170.0(11) . .
N26 C52 N25 115.7(12) . .
N26 C52 C53 118.2(12) . .
N25 C52 C53 125.6(12) . .
N26 C52 C51 75.3(9) . .
N25 C52 C51 40.5(7) . .
C53 C52 C51 165.8(11) . .
N27 C53 C54 123.2(13) . .
N27 C53 C52 113.2(12) . .
C54 C53 C52 123.6(13) . .
C53 C54 C55 117.5(14) . .
C56 C55 C54 119.2(15) . .
C57 C56 C55 120.4(15) . .
C56 C57 N27 122.7(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N16 1.972(11) 2_655
Cu1 N6 1.991(11) .
Cu1 N5 2.003(11) .
Cu1 N4 2.006(11) .
Cu1 N18 2.365(12) 2_655
Cu2 N8 1.955(11) .
Cu2 N20 1.971(11) .
Cu2 N19 2.110(12) .
Cu2 N9 2.120(12) .
Cu3 N13 2.055(11) 2_655
Cu3 N13 2.055(11) .
Cu3 N15 2.080(11) .
Cu3 N15 2.080(11) 2_655
Cu3 N14 2.104(11) .
Cu3 N14 2.104(11) 2_655
Cu4 N11 1.963(11) .
Cu4 N23 2.002(10) .
Cu4 N22 2.008(11) .
Cu4 N24 2.029(11) .
Cu4 N10 2.422(12) .
Cu5 N26 1.971(11) 2_655
Cu5 N26 1.971(11) .
Cu5 N27 2.087(12) 2_655
Cu5 N27 2.087(12) .
Cu6 I1 2.509(2) .
Cu6 I2 2.561(2) .
Cu6 I2 2.578(2) 7_566
Cu6 Cu6 2.667(4) 7_566
Cu7 N2 1.951(11) .
Cu7 N2 1.951(11) 2_655
Cu7 N1 2.128(11) .
Cu7 N1 2.128(11) 2_655
I2 Cu6 2.578(2) 7_566
N1 C5 1.339(18) .
N1 C1 1.378(18) .
N2 C6 1.350(17) .
N2 N4 1.356(15) .
N3 C7 1.329(17) .
N3 C6 1.344(18) .
N4 C7 1.359(17) .
N5 C12 1.329(17) .
N5 C8 1.355(17) .
N6 C13 1.353(17) .
N6 N8 1.375(15) .
N7 C14 1.348(17) .
N7 C13 1.349(17) .
N8 C14 1.324(17) .
N9 C19 1.330(18) .
N9 C15 1.376(18) .
N10 C20 1.327(18) .
N10 C24 1.372(17) .
N11 C25 1.334(18) .
N11 N13 1.361(15) .
N12 C25 1.327(17) .
N12 C26 1.375(17) .
N13 C26 1.316(17) .
N14 C31 1.318(17) .
N14 C27 1.356(17) .
N15 N16 1.346(15) .
N15 C32 1.346(17) .
N16 C33 1.358(16) .
N16 Cu1 1.972(11) 2_655
N17 C33 1.335(17) .
N17 C32 1.376(16) .
N18 C38 1.327(18) .
N18 C34 1.331(17) .
N18 Cu1 2.365(12) 2_655
N19 C43 1.334(18) .
N19 C39 1.349(18) .
N20 N22 1.340(15) .
N20 C44 1.357(17) .
N21 C45 1.314(17) .
N21 C44 1.335(17) .
N22 C45 1.380(17) .
N23 C50 1.345(17) .
N23 C46 1.362(17) .
N24 C51 1.331(17) .
N24 N26 1.339(15) .
N25 C51 1.325(17) .
N25 C52 1.343(17) .
N26 C52 1.329(17) .
N27 C53 1.361(18) .
N27 C57 1.362(19) .
O1 C58 1.36(2) .
O2 C59 1.39(2) .
O3 C60 1.30(3) .
C1 C2 1.37(2) .
C2 C3 1.38(2) .
C3 C4 1.39(2) .
C4 C5 1.398(17) .
C5 C6 1.461(19) .
C7 C8 1.43(2) .
C8 C9 1.416(19) .
C9 C10 1.40(2) .
C10 C11 1.407(19) .
C11 C12 1.392(19) .
C12 C13 1.469(18) .
C14 C15 1.471(19) .
C15 C16 1.37(2) .
C16 C17 1.39(2) .
C17 C18 1.41(2) .
C18 C19 1.39(2) .
C20 C21 1.41(2) .
C21 C22 1.34(2) .
C22 C23 1.37(2) .
C23 C24 1.36(2) .
C24 C25 1.490(19) .
C26 C27 1.482(18) .
C27 C28 1.368(19) .
C28 C29 1.427(18) .
C29 C30 1.370(19) .
C30 C31 1.383(19) .
C31 C32 1.462(19) .
C33 C34 1.452(18) .
C34 C35 1.371(19) .
C35 C36 1.387(19) .
C36 C37 1.36(2) .
C37 C38 1.40(2) .
C39 C40 1.39(2) .
C40 C41 1.36(2) .
C41 C42 1.41(2) .
C42 C43 1.434(19) .
C43 C44 1.435(19) .
C45 C46 1.456(19) .
C46 C47 1.395(18) .
C47 C48 1.396(18) .
C48 C49 1.381(19) .
C49 C50 1.400(18) .
C50 C51 1.481(19) .
C51 C52 2.02(2) .
C52 C53 1.494(19) .
C53 C54 1.38(2) .
C54 C55 1.41(2) .
C55 C56 1.36(2) .
C56 C57 1.35(2) .
