#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330608.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_4330608
loop_
_publ_author_name
'James J. Henkelis'
'Sarah A. Barnett'
'Lindsay P. Harding'
'Michaele J. Hardie'
_publ_section_title
;
 Coordination Polymers Utilizing N-Oxide Functionalized Host Ligands
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10657
_journal_page_last               10674
_journal_paper_doi               10.1021/ic300940k
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C114 H136 Cl2 Cu N16 O42'
_chemical_formula_weight         2536.83
_chemical_name_systematic
; 
bis(dimethylformamide)bis{2,7,12-trimethoxy
-3,8,13-tris(3-N-oxide-pyridyloxy)-10,15-dihydro
-5H-tribenzo[a,d,g]cyclononatriene}copper(II) perchlorate 
dimethylformamide clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_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                 100.091(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.2126(14)
_cell_length_b                   19.3231(17)
_cell_length_c                   19.8240(17)
_cell_measurement_temperature    150(2)
_cell_volume                     6114.3(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'X-Seed (Barbour)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'BRUKER X8 CCD area detector'
_diffrn_measurement_method       'ω, π- scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0604
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            58430
_diffrn_reflns_theta_full        29.51
_diffrn_reflns_theta_max         29.51
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_correction_T_min  0.9341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_description       block
_exptl_crystal_F_000             2662
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.419
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     803
_refine_ls_number_reflns         16595
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0470
_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)+(0.0533P)²+2.0108P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1258
_reflns_number_gt                11350
_reflns_number_total             16595
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_14.cif
_cod_data_source_block           c:'complex11'
_cod_database_code               4330608
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.0000 0.5000 0.5000 0.02030(8) Uani 1 2 d S . .
Cl1 Cl 0.10861(3) 0.22347(3) 0.12991(3) 0.04166(13) Uani 1 1 d . . .
O1 O -0.38701(9) 0.62319(8) 0.88558(6) 0.0348(3) Uani 1 1 d . . .
N1 N -0.67156(10) 0.75251(8) 1.03186(7) 0.0267(3) Uani 1 1 d . . .
C1 C -0.11587(11) 0.53379(9) 1.00492(8) 0.0230(4) Uani 1 1 d . . .
H1A H -0.0844 0.5371 1.0524 0.028 Uiso 1 1 calc R . .
H1B H -0.0944 0.5703 0.9775 0.028 Uiso 1 1 calc R . .
O2 O -0.46164(8) 0.59426(7) 0.99612(6) 0.0291(3) Uani 1 1 d . . .
N2 N -0.32620(10) 0.01603(8) 1.06655(7) 0.0258(3) Uani 1 1 d . . .
C2 C -0.20774(11) 0.54754(9) 1.00575(8) 0.0221(3) Uani 1 1 d . . .
O3 O -0.43326(9) 0.70896(8) 0.99619(9) 0.0445(4) Uani 1 1 d . . .
N3 N -0.04162(10) 0.37505(8) 0.58234(7) 0.0244(3) Uani 1 1 d . . .
C3 C -0.25429(12) 0.57728(9) 0.94615(8) 0.0253(4) Uani 1 1 d . . .
H3 H -0.2274 0.5865 0.9082 0.030 Uiso 1 1 calc R . .
O4 O -0.69525(9) 0.81666(7) 1.03800(7) 0.0345(3) Uani 1 1 d . . .
N4 N 0.00031(10) 0.61775(8) 0.66992(7) 0.0275(3) Uani 1 1 d . . .
C4 C -0.33806(12) 0.59333(10) 0.94143(8) 0.0260(4) Uani 1 1 d . . .
O5 O -0.36239(9) 0.29078(8) 1.16424(7) 0.0359(3) Uani 1 1 d . . .
N5 N 0.27764(12) 0.76196(9) 0.63059(9) 0.0392(4) Uani 1 1 d . . .
C5 C -0.37600(12) 0.57956(9) 0.99778(9) 0.0254(4) Uani 1 1 d . . .
O6 O -0.25143(9) 0.21087(7) 1.11781(6) 0.0316(3) Uani 1 1 d . . .
N6 N -0.05214(12) 0.93678(10) 0.71010(9) 0.0405(4) Uani 1 1 d . . .
C6 C -0.33164(12) 0.55062(9) 1.05674(8) 0.0255(4) Uani 1 1 d . . .
H6 H -0.3591 0.5420 1.0945 0.031 Uiso 1 1 calc R . .
O7 O -0.17779(12) 0.18045(8) 1.21986(7) 0.0547(5) Uani 1 1 d . . .
N7 N 0.07854(15) 0.98958(11) 0.93895(11) 0.0535(5) Uani 1 1 d . A 1
C7 C -0.24698(11) 0.53378(9) 1.06196(8) 0.0222(4) Uani 1 1 d . . .
O8 O -0.37394(9) 0.00416(7) 1.00543(6) 0.0288(3) Uani 1 1 d . . .
C8 C -0.20197(12) 0.50215(9) 1.12912(8) 0.0243(4) Uani 1 1 d . . .
H8A H -0.1421 0.5154 1.1361 0.029 Uiso 1 1 calc R . .
H8B H -0.2262 0.5216 1.1675 0.029 Uiso 1 1 calc R . .
O9 O -0.04871(9) 0.27838(7) 0.87979(6) 0.0328(3) Uani 1 1 d . . .
C9 C -0.20850(11) 0.42393(9) 1.13063(7) 0.0221(4) Uani 1 1 d . . .
O10 O -0.11336(8) 0.38574(7) 0.80281(6) 0.0275(3) Uani 1 1 d . . .
C10 C -0.28117(12) 0.39516(10) 1.14884(8) 0.0247(4) Uani 1 1 d . . .
H10 H -0.3223 0.4249 1.1619 0.030 Uiso 1 1 calc R . .
O11 O 0.01754(8) 0.41797(7) 0.79185(6) 0.0322(3) Uani 1 1 d . . .
C11 C -0.29386(12) 0.32401(10) 1.14808(8) 0.0262(4) Uani 1 1 d . . .
O12 O 0.01258(8) 0.38765(7) 0.54132(6) 0.0297(3) Uani 1 1 d . . .
C12 C -0.23292(12) 0.28172(10) 1.12849(8) 0.0261(4) Uani 1 1 d . . .
O13 O 0.01182(8) 0.53173(6) 0.59480(5) 0.0253(3) Uani 1 1 d . . .
C13 C -0.15983(12) 0.30855(10) 1.11327(8) 0.0241(4) Uani 1 1 d . . .
H13 H -0.1181 0.2782 1.1022 0.029 Uiso 1 1 calc R . .
O14 O 0.16460(12) 0.69043(8) 0.61800(9) 0.0548(5) Uani 1 1 d . . .
C14 C -0.14616(11) 0.38002(9) 1.11388(7) 0.0214(4) Uani 1 1 d . . .
O15 O 0.06708(11) 0.98744(9) 0.68647(8) 0.0471(4) Uani 1 1 d . . .
C15 C -0.06478(11) 0.40548(10) 1.09379(8) 0.0236(4) Uani 1 1 d . . .
H15A H -0.0180 0.3750 1.1144 0.028 Uiso 1 1 calc R . .
H15B H -0.0524 0.4529 1.1116 0.028 Uiso 1 1 calc R . .
O16 O 0.00757(19) 1.05595(12) 0.85267(11) 0.0943(8) Uani 1 1 d . A 1
C16 C -0.07210(11) 0.40551(9) 1.01603(8) 0.0211(3) Uani 1 1 d . . .
O17 O 0.13529(15) 0.27320(16) 0.08694(12) 0.1095(10) Uani 1 1 d . . .
C17 C -0.05400(11) 0.34337(9) 0.98525(8) 0.0232(4) Uani 1 1 d . . .
H17 H -0.0339 0.3050 1.0133 0.028 Uiso 1 1 calc R . .
O18 O 0.02375(12) 0.23282(12) 0.13514(11) 0.0783(7) Uani 1 1 d . . .
C18 C -0.06484(11) 0.33682(9) 0.91421(8) 0.0241(4) Uani 1 1 d . . .
O19 O 0.16054(13) 0.22713(11) 0.19557(9) 0.0725(6) Uani 1 1 d . . .
C19 C -0.09432(11) 0.39408(10) 0.87465(8) 0.0236(4) Uani 1 1 d . . .
O20 O 0.11976(16) 0.15626(15) 0.10499(17) 0.1248(12) Uani 1 1 d . . .
C20 C -0.10949(11) 0.45621(10) 0.90387(8) 0.0234(4) Uani 1 1 d . . .
H20 H -0.1274 0.4948 0.8754 0.028 Uiso 1 1 calc R . .
C21 C -0.09880(10) 0.46345(9) 0.97566(8) 0.0202(3) Uani 1 1 d . . .
C22 C -0.34476(14) 0.65016(13) 0.83385(10) 0.0417(5) Uani 1 1 d . . .
H22A H -0.2999 0.6814 0.8549 0.063 Uiso 1 1 calc R . .
H22B H -0.3847 0.6757 0.8000 0.063 Uiso 1 1 calc R . .
H22C H -0.3207 0.6119 0.8112 0.063 Uiso 1 1 calc R . .
C23 C -0.48078(12) 0.66224(10) 1.00010(9) 0.0277(4) Uani 1 1 d . . .
C24 C -0.56854(11) 0.67145(10) 1.01203(8) 0.0241(4) Uani 1 1 d . . .
C25 C -0.61989(12) 0.61654(10) 1.02354(9) 0.0289(4) Uani 1 1 d . . .
H25 H -0.6020 0.5700 1.0208 0.035 Uiso 1 1 calc R . .
C26 C -0.69777(13) 0.63194(11) 1.03901(9) 0.0315(4) Uani 1 1 d . . .
H26 H -0.7344 0.5955 1.0467 0.038 Uiso 1 1 calc R . .
C27 C -0.72243(12) 0.69936(11) 1.04334(9) 0.0307(4) Uani 1 1 d . . .
H27 H -0.7759 0.7092 1.0545 0.037 Uiso 1 1 calc R . .
C28 C -0.59560(12) 0.73862(10) 1.01503(8) 0.0257(4) Uani 1 1 d . . .
H28 H -0.5609 0.7756 1.0053 0.031 Uiso 1 1 calc R . .
C29 C -0.42505(15) 0.33251(13) 1.18667(14) 0.0502(6) Uani 1 1 d . . .
H29A H -0.4008 0.3565 1.2291 0.075 Uiso 1 1 calc R . .
H29B H -0.4714 0.3030 1.1951 0.075 Uiso 1 1 calc R . .
H29C H -0.4460 0.3666 1.1512 0.075 Uiso 1 1 calc R . .
C30 C -0.22087(12) 0.16514(10) 1.16675(9) 0.0292(4) Uani 1 1 d . . .
C31 C -0.24907(12) 0.09371(10) 1.14608(8) 0.0261(4) Uani 1 1 d . . .
C32 C -0.22151(13) 0.03869(11) 1.18984(9) 0.0332(4) Uani 1 1 d . . .
H32 H -0.1851 0.0464 1.2322 0.040 Uiso 1 1 calc R . .
C33 C -0.24826(14) -0.02716(11) 1.17019(10) 0.0379(5) Uani 1 1 d . . .
H33 H -0.2300 -0.0654 1.1991 0.045 Uiso 1 1 calc R . .
C34 C -0.30128(13) -0.03781(10) 1.10881(9) 0.0334(4) Uani 1 1 d . . .
H34 H -0.3205 -0.0832 1.0961 0.040 Uiso 1 1 calc R . .
C35 C -0.30158(12) 0.08138(9) 1.08398(8) 0.0245(4) Uani 1 1 d . . .
H35 H -0.3201 0.1187 1.0539 0.029 Uiso 1 1 calc R . .
C36 C -0.02029(15) 0.21924(11) 0.92061(11) 0.0414(5) Uani 1 1 d . . .
H36A H 0.0310 0.2310 0.9526 0.062 Uiso 1 1 calc R . .
H36B H -0.0086 0.1813 0.8908 0.062 Uiso 1 1 calc R . .
H36C H -0.0637 0.2048 0.9464 0.062 Uiso 1 1 calc R . .
C37 C -0.05078(12) 0.39722(9) 0.76735(8) 0.0236(4) Uani 1 1 d . . .
C38 C -0.07838(12) 0.37913(9) 0.69332(8) 0.0233(4) Uani 1 1 d . . .
C39 C -0.15668(13) 0.35182(10) 0.66726(9) 0.0308(4) Uani 1 1 d . . .
H39 H -0.1968 0.3443 0.6962 0.037 Uiso 1 1 calc R . .
C40 C -0.17508(13) 0.33575(11) 0.59781(9) 0.0337(5) Uani 1 1 d . . .
H40 H -0.2281 0.3165 0.5791 0.040 Uiso 1 1 calc R . .
C41 C -0.11715(12) 0.34756(10) 0.55623(9) 0.0288(4) Uani 1 1 d . . .
H41 H -0.1302 0.3364 0.5089 0.035 Uiso 1 1 calc R . .
C42 C -0.02150(12) 0.39047(9) 0.65010(8) 0.0244(4) Uani 1 1 d . . .
H42 H 0.0321 0.4092 0.6679 0.029 Uiso 1 1 calc R . .
C43 C -0.01947(12) 0.58790(9) 0.60945(8) 0.0250(4) Uani 1 1 d . . .
H43 H -0.0593 0.6100 0.5754 0.030 Uiso 1 1 calc R . .
C44 C -0.03051(16) 0.68652(11) 0.68292(10) 0.0416(5) Uani 1 1 d . . .
H44A H 0.0138 0.7207 0.6814 0.062 Uiso 1 1 calc R . .
H44B H -0.0468 0.6874 0.7282 0.062 Uiso 1 1 calc R . .
H44C H -0.0792 0.6977 0.6479 0.062 Uiso 1 1 calc R . .
C45 C 0.06083(14) 0.58719(12) 0.72449(9) 0.0400(5) Uani 1 1 d . . .
H45A H 0.0787 0.5421 0.7096 0.060 Uiso 1 1 calc R . .
H45B H 0.0351 0.5811 0.7653 0.060 Uiso 1 1 calc R . .
H45C H 0.1096 0.6177 0.7354 0.060 Uiso 1 1 calc R . .
C46 C 0.21875(18) 0.72594(12) 0.65334(12) 0.0502(6) Uani 1 1 d . . .
H46 H 0.2182 0.7276 0.7011 0.060 Uiso 1 1 calc R . .
C47 C 0.27946(17) 0.76383(14) 0.55772(12) 0.0532(6) Uani 1 1 d . . .
H47A H 0.3005 0.7196 0.5435 0.080 Uiso 1 1 calc R . .
H47B H 0.3164 0.8013 0.5480 0.080 Uiso 1 1 calc R . .
H47C H 0.2227 0.7719 0.5324 0.080 Uiso 1 1 calc R . .
C48 C 0.33973(18) 0.80294(14) 0.67574(13) 0.0566(7) Uani 1 1 d . . .
H48A H 0.3313 0.7974 0.7232 0.085 Uiso 1 1 calc R . .
H48B H 0.3335 0.8518 0.6627 0.085 Uiso 1 1 calc R . .
H48C H 0.3961 0.7871 0.6717 0.085 Uiso 1 1 calc R . .
C49 C -0.00362(16) 0.99068(12) 0.70017(11) 0.0422(5) Uani 1 1 d . . .
H49 H -0.0262 1.0356 0.7041 0.051 Uiso 1 1 calc R . .
C50 C -0.13511(17) 0.94633(15) 0.72697(15) 0.0612(7) Uani 1 1 d . . .
H50A H -0.1452 0.9958 0.7330 0.092 Uiso 1 1 calc R . .
H50B H -0.1387 0.9216 0.7695 0.092 Uiso 1 1 calc R . .
H50C H -0.1773 0.9281 0.6897 0.092 Uiso 1 1 calc R . .
C51 C -0.02258(18) 0.86668(12) 0.70543(12) 0.0513(6) Uani 1 1 d . . .
H51A H -0.0656 0.8393 0.6762 0.077 Uiso 1 1 calc R . .
H51B H -0.0108 0.8461 0.7513 0.077 Uiso 1 1 calc R . .
H51C H 0.0287 0.8670 0.6856 0.077 Uiso 1 1 calc R . .
C52 C 0.0254(2) 1.00016(16) 0.88035(15) 0.0702(9) Uani 1 1 d . A 1
H52 H -0.0010 0.9604 0.8580 0.084 Uiso 1 1 calc R A 1
C53 C 0.08977(19) 0.92101(14) 0.96939(15) 0.0617(7) Uani 1 1 d . A 1
H53A H 0.0577 0.8872 0.9385 0.093 Uiso 1 1 calc R A 1
H53B H 0.0699 0.9209 1.0133 0.093 Uiso 1 1 calc R A 1
H53C H 0.1493 0.9086 0.9769 0.093 Uiso 1 1 calc R A 1
C54 C 0.1218(2) 1.04686(15) 0.97645(15) 0.0664(8) Uani 1 1 d . A 1
H54A H 0.1150 1.0884 0.9477 0.100 Uiso 1 1 calc R A 1
H54B H 0.1815 1.0358 0.9891 0.100 Uiso 1 1 calc R A 1
H54C H 0.0983 1.0552 1.0180 0.100 Uiso 1 1 calc R A 1
N55 N -0.23032(13) 0.59475(11) 0.68918(9) 0.0500(5) Uani 1 1 d . . .
O56 O -0.12518(13) 0.54474(12) 0.76388(10) 0.0748(6) Uani 1 1 d . . .
C57 C -0.17339(16) 0.59201(15) 0.74712(12) 0.0512(6) Uani 1 1 d . . .
H57 H -0.1707 0.6303 0.7775 0.061 Uiso 1 1 calc R . .
C58 C -0.2842(2) 0.65402(19) 0.67405(15) 0.0800(11) Uani 1 1 d . . .
H58A H -0.2667 0.6903 0.7081 0.120 Uiso 1 1 calc R . .
H58B H -0.3422 0.6406 0.6755 0.120 Uiso 1 1 calc R . .
H58C H -0.2804 0.6715 0.6283 0.120 Uiso 1 1 calc R . .
C55 C -0.2380(2) 0.53906(19) 0.63999(16) 0.0842(10) Uani 1 1 d . . .
H55A H -0.2009 0.5009 0.6585 0.126 Uiso 1 1 calc R . .
H55B H -0.2221 0.5557 0.5974 0.126 Uiso 1 1 calc R . .
H55C H -0.2961 0.5227 0.6307 0.126 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'
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'
Cl Cl 0.1484 0.1585 '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
O13 Cu1 O13 180.0 3_566 .
O13 Cu1 O8 91.90(5) 3_566 2_456
O13 Cu1 O8 88.10(5) . 2_456
O13 Cu1 O8 88.10(5) 3_566 4_665
O13 Cu1 O8 91.90(5) . 4_665
O8 Cu1 O8 179.998(1) 2_456 4_665
O13 Cu1 O12 91.94(5) 3_566 .
O13 Cu1 O12 88.06(5) . .
O8 Cu1 O12 94.66(5) 2_456 .
O8 Cu1 O12 85.34(5) 4_665 .
O13 Cu1 O12 88.07(5) 3_566 3_566
O13 Cu1 O12 91.93(5) . 3_566
O8 Cu1 O12 85.34(5) 2_456 3_566
O8 Cu1 O12 94.66(5) 4_665 3_566
O12 Cu1 O12 180.0 . 3_566
O17 Cl1 O18 111.47(14) . .
O17 Cl1 O20 110.2(2) . .
O18 Cl1 O20 109.27(15) . .
O17 Cl1 O19 109.02(14) . .
O18 Cl1 O19 110.79(13) . .
O20 Cl1 O19 105.92(17) . .
C4 O1 C22 116.80(15) . .
O4 N1 C28 120.22(16) . .
O4 N1 C27 120.16(16) . .
C28 N1 C27 119.62(17) . .
C2 C1 C21 113.91(14) . .
C23 O2 C5 115.33(14) . .
O8 N2 C35 119.33(14) . .
O8 N2 C34 119.45(16) . .
C35 N2 C34 121.19(16) . .
C7 C2 C3 119.54(16) . .
C7 C2 C1 123.98(15) . .
C3 C2 C1 116.46(15) . .
O12 N3 C41 119.51(14) . .
O12 N3 C42 119.88(15) . .
C41 N3 C42 120.61(15) . .
C4 C3 C2 121.67(16) . .
C43 N4 C45 121.62(16) . .
C43 N4 C44 121.54(16) . .
C45 N4 C44 116.52(15) . .
O1 C4 C3 124.94(16) . .
O1 C4 C5 116.99(17) . .
C3 C4 C5 118.06(16) . .
C11 O5 C29 117.32(17) . .
C46 N5 C47 119.6(2) . .
C46 N5 C48 122.57(19) . .
C47 N5 C48 117.8(2) . .
C6 C5 C4 121.30(17) . .
C6 C5 O2 117.78(15) . .
C4 C5 O2 120.91(16) . .
C30 O6 C12 119.28(14) . .
C49 N6 C51 120.6(2) . .
C49 N6 C50 121.7(2) . .
C51 N6 C50 117.7(2) . .
C5 C6 C7 121.13(16) . .
C52 N7 C54 120.8(3) . .
C52 N7 C53 121.0(3) . .
C54 N7 C53 118.1(2) . .
C6 C7 C2 118.29(15) . .
C6 C7 C8 118.05(15) . .
C2 C7 C8 123.66(16) . .
N2 O8 Cu1 118.18(10) . 2_446
C9 C8 C7 113.04(14) . .
C18 O9 C36 116.65(14) . .
C14 C9 C10 119.51(17) . .
C14 C9 C8 122.85(16) . .
C10 C9 C8 117.64(16) . .
C37 O10 C19 117.05(13) . .
C11 C10 C9 121.16(17) . .
O5 C11 C12 115.83(17) . .
O5 C11 C10 125.88(18) . .
C12 C11 C10 118.29(17) . .
N3 O12 Cu1 111.32(10) . .
C13 C12 C11 121.49(18) . .
C13 C12 O6 120.15(17) . .
C11 C12 O6 118.06(17) . .
C43 O13 Cu1 121.27(10) . .
C12 C13 C14 120.80(17) . .
C13 C14 C9 118.65(16) . .
C13 C14 C15 117.35(16) . .
C9 C14 C15 123.97(16) . .
C14 C15 C16 110.27(13) . .
C21 C16 C17 120.24(14) . .
C21 C16 C15 122.66(15) . .
C17 C16 C15 117.05(15) . .
C18 C17 C16 121.25(16) . .
O9 C18 C19 116.88(14) . .
O9 C18 C17 125.26(16) . .
C19 C18 C17 117.85(16) . .
C20 C19 C18 121.76(14) . .
C20 C19 O10 120.08(15) . .
C18 C19 O10 118.05(15) . .
C19 C20 C21 120.86(16) . .
C16 C21 C20 117.95(16) . .
C16 C21 C1 123.70(14) . .
C20 C21 C1 118.35(15) . .
O3 C23 O2 124.77(18) . .
O3 C23 C24 124.17(18) . .
O2 C23 C24 111.04(16) . .
C28 C24 C25 120.53(17) . .
C28 C24 C23 116.07(16) . .
C25 C24 C23 123.29(17) . .
C26 C25 C24 117.90(18) . .
C27 C26 C25 120.42(18) . .
N1 C27 C26 121.00(18) . .
N1 C28 C24 120.48(17) . .
O7 C30 O6 124.01(19) . .
O7 C30 C31 125.19(18) . .
O6 C30 C31 110.79(15) . .
C35 C31 C32 120.00(18) . .
C35 C31 C30 120.93(16) . .
C32 C31 C30 119.07(16) . .
C33 C32 C31 118.51(18) . .
C34 C33 C32 120.30(18) . .
N2 C34 C33 120.33(19) . .
N2 C35 C31 119.65(16) . .
O11 C37 O10 124.74(15) . .
O11 C37 C38 124.84(16) . .
O10 C37 C38 110.41(15) . .
C42 C38 C39 119.71(15) . .
C42 C38 C37 116.94(16) . .
C39 C38 C37 123.36(15) . .
C38 C39 C40 118.47(17) . .
C41 C40 C39 120.40(18) . .
N3 C41 C40 120.30(16) . .
N3 C42 C38 120.50(17) . .
O13 C43 N4 123.07(16) . .
O14 C46 N5 125.8(2) . .
O15 C49 N6 126.1(2) . .
O16 C52 N7 126.3(3) . .
C57 N55 C58 120.7(3) . .
C57 N55 C55 120.9(3) . .
C58 N55 C55 118.4(3) . .
O56 C57 N55 125.4(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O13 1.9540(11) 3_566
Cu1 O13 1.9540(11) .
Cu1 O8 2.0291(14) 2_456
Cu1 O8 2.0292(14) 4_665
Cu1 O12 2.3167(13) .
Cu1 O12 2.3168(13) 3_566
Cl1 O17 1.402(2) .
Cl1 O18 1.4094(19) .
Cl1 O20 1.412(2) .
Cl1 O19 1.4228(18) .
O1 C4 1.371(2) .
O1 C22 1.428(2) .
N1 O4 1.310(2) .
N1 C28 1.358(2) .
N1 C27 1.361(3) .
C1 C2 1.516(2) .
C1 C21 1.522(2) .
O2 C23 1.355(2) .
O2 C5 1.412(2) .
N2 O8 1.3383(18) .
N2 C35 1.351(2) .
N2 C34 1.352(2) .
C2 C7 1.402(2) .
C2 C3 1.408(2) .
O3 C23 1.198(2) .
N3 O12 1.3202(18) .
N3 C41 1.352(2) .
N3 C42 1.359(2) .
C3 C4 1.380(3) .
N4 C43 1.318(2) .
N4 C45 1.453(2) .
N4 C44 1.458(3) .
C4 C5 1.392(2) .
O5 C11 1.369(2) .
O5 C29 1.428(3) .
N5 C46 1.323(3) .
N5 C47 1.450(3) .
N5 C48 1.458(3) .
C5 C6 1.379(2) .
O6 C30 1.341(2) .
O6 C12 1.410(2) .
N6 C49 1.340(3) .
N6 C51 1.445(3) .
N6 C50 1.454(3) .
C6 C7 1.397(3) .
O7 C30 1.194(2) .
N7 C52 1.335(4) .
N7 C54 1.445(3) .
N7 C53 1.454(3) .
C7 C8 1.529(2) .
O8 Cu1 2.0292(14) 2_446
C8 C9 1.516(3) .
O9 C18 1.368(2) .
O9 C36 1.429(2) .
C9 C14 1.403(2) .
C9 C10 1.406(2) .
O10 C37 1.350(2) .
O10 C19 1.4126(18) .
C10 C11 1.390(3) .
O11 C37 1.198(2) .
C11 C12 1.389(3) .
C12 C13 1.375(3) .
O13 C43 1.254(2) .
C13 C14 1.398(3) .
O14 C46 1.232(3) .
C14 C15 1.525(2) .
O15 C49 1.225(3) .
C15 C16 1.525(2) .
O16 C52 1.221(3) .
C16 C21 1.400(2) .
C16 C17 1.401(2) .
C17 C18 1.394(2) .
C18 C19 1.392(3) .
C19 C20 1.374(3) .
C20 C21 1.410(2) .
C23 C24 1.493(3) .
C24 C28 1.375(3) .
C24 C25 1.392(3) .
C25 C26 1.383(3) .
C26 C27 1.370(3) .
C30 C31 1.489(3) .
C31 C35 1.389(2) .
C31 C32 1.395(3) .
C32 C33 1.378(3) .
C33 C34 1.377(3) .
C37 C38 1.499(2) .
C38 C42 1.382(2) .
C38 C39 1.388(3) .
C39 C40 1.392(2) .
C40 C41 1.373(3) .
N55 C57 1.343(3) .
N55 C58 1.440(3) .
N55 C55 1.443(4) .
O56 C57 1.210(3) .
