#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:22:40 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179409 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/06/4330604.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_4330604
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            'C124 H150 Cl10 Cu5 N14 O26'
_chemical_formula_weight         2924.78
_chemical_name_systematic
; 
decachlorobis{2,7,12-trimethoxy-3,8,13-tris(2-N-oxide-pyridylmethoxy)
-10,15-dihydro-5H-tribenzo[a,d,g]cyclononatriene}pentacopper(II) 
dimethylformamide clathrate
;
_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                100.396(3)
_cell_angle_beta                 101.476(3)
_cell_angle_gamma                97.089(3)
_cell_formula_units_Z            1
_cell_length_a                   11.7843(8)
_cell_length_b                   18.9058(12)
_cell_length_c                   24.2187(16)
_cell_measurement_temperature    150(2)
_cell_volume                     5129.5(6)
_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 0.980
_diffrn_measured_fraction_theta_max 0.980
_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  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0464
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            61475
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         4.08
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.9730
_exptl_absorpt_correction_T_min  0.9038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.947
_exptl_crystal_description       needle
_exptl_crystal_F_000             1515
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_platon_squeeze_details
;
;
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     815
_refine_ls_number_reflns         17543
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0930
_refine_ls_R_factor_gt           0.0614
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1839
_refine_ls_wR_factor_ref         0.1991
_reflns_number_gt                11995
_reflns_number_total             17543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300940k_si_002_10.cif
_cod_data_source_block           c:'complex7'
_cod_database_code               4330604
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 0.64421(3) 0.51331(2) 0.023350(17) 0.03778(14) Uani 1 1 d .
Cl1 Cl 0.74464(7) 0.47522(5) 0.09693(4) 0.0494(2) Uani 1 1 d .
O1 O 0.3908(2) 0.45753(19) 0.28238(11) 0.0680(9) Uani 1 1 d .
N1 N 0.4892(2) 0.38328(15) 0.03641(13) 0.0396(7) Uani 1 1 d .
C1 C 0.1763(3) 0.4331(2) 0.24540(16) 0.0494(9) Uani 1 1 d .
H1 H 0.1633 0.4416 0.2833 0.059 Uiso 1 1 calc R
Cu2 Cu -0.5000 0.0000 0.0000 0.0537(2) Uani 1 2 d S
Cl2 Cl 0.77272(7) 0.60760(5) 0.01987(4) 0.0473(2) Uani 1 1 d .
O2 O 0.4265(2) 0.43747(15) 0.17898(10) 0.0503(6) Uani 1 1 d .
N2 N -0.2880(3) -0.04075(16) 0.06195(15) 0.0548(8) Uani 1 1 d .
C2 C 0.2898(3) 0.4389(2) 0.23835(15) 0.0505(9) Uani 1 1 d .
Cu3 Cu -0.00727(5) 0.54083(3) 0.44487(2) 0.06647(19) Uani 1 1 d .
Cl3 Cl -0.42884(9) 0.08107(5) 0.08405(5) 0.0616(3) Uani 1 1 d .
O3 O 0.1013(3) 0.15113(15) -0.01220(15) 0.0753(9) Uani 1 1 d .
N3 N 0.1268(3) 0.4149(2) 0.46067(16) 0.0658(10) Uani 1 1 d .
C3 C 0.3087(3) 0.4279(2) 0.18177(15) 0.0437(8) Uani 1 1 d .
Cl4 Cl 0.08625(11) 0.52055(7) 0.37412(5) 0.0739(3) Uani 1 1 d .
O4 O -0.0635(3) 0.06699(14) 0.01303(14) 0.0716(9) Uani 1 1 d .
N4 N 0.7283(3) 0.39684(17) -0.13766(14) 0.0543(8) Uani 1 1 d .
C4 C 0.2151(3) 0.40850(18) 0.13555(15) 0.0386(8) Uani 1 1 d .
H4 H 0.2287 0.3995 0.0977 0.046 Uiso 1 1 calc R
Cl5 Cl -0.04957(16) 0.65086(9) 0.43913(6) 0.1030(5) Uani 1 1 d .
O5 O -0.2143(3) 0.15513(17) 0.28464(14) 0.0843(10) Uani 1 1 d .
N5 N 0.6743(4) 0.3966(3) 0.32817(18) 0.0892(14) Uani 1 1 d .
C5 C 0.0980(3) 0.40156(18) 0.14279(15) 0.0388(8) Uani 1 1 d .
O6 O -0.0789(3) 0.26567(17) 0.35950(13) 0.0747(9) Uani 1 1 d .
N6 N 0.2759(5) 0.8979(3) 0.1228(2) 0.1088(16) Uani 1 1 d .
C6 C 0.0004(3) 0.37683(18) 0.08926(14) 0.0394(8) Uani 1 1 d .
H6A H 0.0234 0.3977 0.0576 0.047 Uiso 1 1 calc R
H6B H -0.0711 0.3955 0.0968 0.047 Uiso 1 1 calc R
O7 O 0.49401(18) 0.45009(12) 0.02212(10) 0.0383(5) Uani 1 1 d .
N7 N 0.3338(5) 0.2018(3) 0.2128(3) 0.1145(17) Uani 1 1 d .
C7 C -0.0269(3) 0.29376(18) 0.07049(15) 0.0399(8) Uani 1 1 d .
O8 O -0.3715(2) -0.05632(14) 0.01224(13) 0.0587(7) Uani 1 1 d .
C8 C 0.0450(3) 0.2618(2) 0.03825(16) 0.0476(9) Uani 1 1 d .
H8 H 0.1042 0.2922 0.0279 0.057 Uiso 1 1 calc R
O9 O 0.0451(2) 0.45557(17) 0.47787(12) 0.0643(8) Uani 1 1 d .
C9 C 0.0332(3) 0.1858(2) 0.02025(18) 0.0553(10) Uani 1 1 d .
O10 O 0.6528(2) 0.42887(13) -0.05841(11) 0.0469(6) Uani 1 1 d .
C10 C -0.0570(4) 0.1417(2) 0.03411(19) 0.0572(10) Uani 1 1 d .
O11 O 0.4197(4) 0.8660(3) 0.0806(3) 0.178(3) Uani 1 1 d .
C11 C -0.1302(3) 0.17241(19) 0.06583(17) 0.0493(9) Uani 1 1 d .
H11 H -0.1915 0.1418 0.0746 0.059 Uiso 1 1 calc R
O12 O 0.8106(3) 0.4693(2) 0.40649(14) 0.0896(11) Uani 1 1 d .
C12 C -0.1155(3) 0.24926(19) 0.08567(15) 0.0432(8) Uani 1 1 d .
O13 O 0.3587(6) 0.2484(4) 0.3104(3) 0.181(3) Uani 1 1 d .
C13 C -0.1983(3) 0.2796(2) 0.12227(16) 0.0456(9) Uani 1 1 d .
H13A H -0.2041 0.3302 0.1178 0.055 Uiso 1 1 calc R
H13B H -0.2776 0.2501 0.1072 0.055 Uiso 1 1 calc R
C14 C -0.1604(3) 0.27995(19) 0.18550(16) 0.0435(8) Uani 1 1 d .
C15 C -0.2001(3) 0.2182(2) 0.20444(18) 0.0538(10) Uani 1 1 d .
H15 H -0.2474 0.1775 0.1771 0.065 Uiso 1 1 calc R
C16 C -0.1721(4) 0.2143(2) 0.26258(18) 0.0592(11) Uani 1 1 d .
C17 C -0.1040(4) 0.2737(2) 0.30237(18) 0.0579(10) Uani 1 1 d .
C18 C -0.0629(3) 0.3345(2) 0.28430(17) 0.0494(9) Uani 1 1 d .
H18 H -0.0145 0.3743 0.3120 0.059 Uiso 1 1 calc R
C19 C -0.0898(3) 0.33983(19) 0.22651(16) 0.0430(8) Uani 1 1 d .
C20 C -0.0429(3) 0.41105(19) 0.21131(15) 0.0412(8) Uani 1 1 d .
H20A H -0.0411 0.4518 0.2437 0.049 Uiso 1 1 calc R
H20B H -0.0985 0.4183 0.1771 0.049 Uiso 1 1 calc R
C21 C 0.0795(3) 0.41520(19) 0.19861(15) 0.0417(8) Uani 1 1 d .
C22 C 0.4528(3) 0.4491(2) 0.12584(15) 0.0424(8) Uani 1 1 d .
H22A H 0.5267 0.4842 0.1340 0.051 Uiso 1 1 calc R
H22B H 0.3892 0.4704 0.1049 0.051 Uiso 1 1 calc R
C23 C 0.4653(3) 0.3790(2) 0.08869(16) 0.0427(8) Uani 1 1 d .
C24 C 0.4599(3) 0.3109(2) 0.10358(18) 0.0517(10) Uani 1 1 d .
H24 H 0.4440 0.3056 0.1397 0.062 Uiso 1 1 calc R
C25 C 0.4775(3) 0.2514(2) 0.0662(2) 0.0602(11) Uani 1 1 d .
H25 H 0.4717 0.2050 0.0763 0.072 Uiso 1 1 calc R
C26 C 0.5033(3) 0.2587(2) 0.0143(2) 0.0585(11) Uani 1 1 d .
H26 H 0.5176 0.2179 -0.0111 0.070 Uiso 1 1 calc R
C27 C 0.5083(3) 0.3273(2) -0.00066(17) 0.0464(9) Uani 1 1 d .
H27 H 0.5249 0.3336 -0.0364 0.056 Uiso 1 1 calc R
C28 C -0.1722(4) 0.0221(2) 0.00686(19) 0.0641(12) Uani 1 1 d .
H28A H -0.1808 -0.0210 -0.0247 0.077 Uiso 1 1 calc R
H28B H -0.2367 0.0494 -0.0040 0.077 Uiso 1 1 calc R
C29 C -0.1826(4) -0.0034(2) 0.06197(19) 0.0560(10) Uani 1 1 d .
C30 C -0.0941(4) 0.0066(3) 0.1106(2) 0.0751(14) Uani 1 1 d .
H30 H -0.0190 0.0328 0.1120 0.090 Uiso 1 1 calc R
C31 C -0.1143(6) -0.0213(3) 0.1573(2) 0.0892(17) Uani 1 1 d .
H31 H -0.0523 -0.0159 0.1903 0.107 Uiso 1 1 calc R
C32 C -0.2224(5) -0.0564(3) 0.1561(2) 0.0773(14) Uani 1 1 d .
H32 H -0.2366 -0.0750 0.1884 0.093 Uiso 1 1 calc R
C33 C -0.3112(5) -0.0650(2) 0.1083(2) 0.0672(12) Uani 1 1 d .
H33 H -0.3880 -0.0877 0.1077 0.081 Uiso 1 1 calc R
C34 C -0.0455(4) 0.3307(3) 0.40349(18) 0.0665(12) Uani 1 1 d .
H34A H -0.0766 0.3230 0.4374 0.080 Uiso 1 1 calc R
H34B H -0.0797 0.3710 0.3891 0.080 Uiso 1 1 calc R
C35 C 0.0861(4) 0.3513(3) 0.42111(19) 0.0684(12) Uani 1 1 d .
C36 C 0.1671(5) 0.3124(3) 0.4026(2) 0.0859(16) Uani 1 1 d .
H36 H 0.1418 0.2678 0.3750 0.103 Uiso 1 1 calc R
C37 C 0.2860(6) 0.3381(4) 0.4242(3) 0.100(2) Uani 1 1 d .
H37 H 0.3422 0.3112 0.4112 0.119 Uiso 1 1 calc R
C38 C 0.3226(5) 0.4021(4) 0.4642(3) 0.0970(19) Uani 1 1 d .
H38 H 0.4039 0.4197 0.4795 0.116 Uiso 1 1 calc R
C39 C 0.2408(4) 0.4406(4) 0.4819(2) 0.0889(17) Uani 1 1 d .
H39 H 0.2650 0.4854 0.5093 0.107 Uiso 1 1 calc R
C40 C 0.3753(4) 0.4522(5) 0.3384(2) 0.113(3) Uani 1 1 d .
H40A H 0.3320 0.4902 0.3523 0.170 Uiso 1 1 calc R
H40B H 0.4523 0.4586 0.3649 0.170 Uiso 1 1 calc R
H40C H 0.3310 0.4042 0.3367 0.170 Uiso 1 1 calc R
C41 C 0.1875(5) 0.1996(3) -0.0299(3) 0.110(2) Uani 1 1 d .
H41A H 0.1474 0.2325 -0.0510 0.165 Uiso 1 1 calc R
H41B H 0.2282 0.1705 -0.0549 0.165 Uiso 1 1 calc R
H41C H 0.2447 0.2284 0.0043 0.165 Uiso 1 1 calc R
C42 C -0.2847(7) 0.0942(3) 0.2456(2) 0.111(2) Uani 1 1 d .
H42A H -0.3575 0.1081 0.2267 0.166 Uiso 1 1 calc R
H42B H -0.3034 0.0559 0.2664 0.166 Uiso 1 1 calc R
H42C H -0.2423 0.0759 0.2165 0.166 Uiso 1 1 calc R
C43 C 0.7381(3) 0.42168(18) -0.08128(16) 0.0405(8) Uani 1 1 d .
C44 C 0.8637(3) 0.4394(2) -0.05097(18) 0.0576(10) Uani 1 1 d .
H44A H 0.8793 0.4121 -0.0197 0.069 Uiso 1 1 calc R
H44B H 0.8860 0.4922 -0.0340 0.069 Uiso 1 1 calc R
C45 C 0.9334(4) 0.4167(3) -0.0967(3) 0.0854(17) Uani 1 1 d .
H45A H 0.9690 0.3733 -0.0903 0.102 Uiso 1 1 calc R
H45B H 0.9963 0.4569 -0.0961 0.102 Uiso 1 1 calc R
C46 C 0.8376(4) 0.3987(2) -0.1562(2) 0.0713(13) Uani 1 1 d .
H46A H 0.8477 0.4371 -0.1785 0.086 Uiso 1 1 calc R
H46B H 0.8418 0.3511 -0.1800 0.086 Uiso 1 1 calc R
C47 C 0.6155(4) 0.3774(3) -0.17921(19) 0.0761(14) Uani 1 1 d .
H47A H 0.5546 0.3601 -0.1603 0.114 Uiso 1 1 calc R
H47B H 0.6204 0.3388 -0.2112 0.114 Uiso 1 1 calc R
H47C H 0.5959 0.4203 -0.1941 0.114 Uiso 1 1 calc R
C48 C 0.2415(6) 0.1781(4) 0.1637(3) 0.125(2) Uani 1 1 d .
H48A H 0.2191 0.1244 0.1546 0.149 Uiso 1 1 calc R
H48B H 0.2625 0.1941 0.1297 0.149 Uiso 1 1 calc R
C49 C 0.1448(9) 0.2148(6) 0.1818(4) 0.159(3) Uani 1 1 d .
H49A H 0.1413 0.2599 0.1665 0.191 Uiso 1 1 calc R
H49B H 0.0686 0.1821 0.1657 0.191 Uiso 1 1 calc R
C50 C 0.1655(6) 0.2326(5) 0.2436(4) 0.131(3) Uani 1 1 d .
H50A H 0.1168 0.1970 0.2583 0.157 Uiso 1 1 calc R
H50B H 0.1507 0.2823 0.2577 0.157 Uiso 1 1 calc R
C51 C 0.2971(10) 0.2273(5) 0.2603(5) 0.156(3) Uani 1 1 d .
C52 C 0.4490(6) 0.1801(4) 0.2137(4) 0.134(3) Uani 1 1 d .
H52A H 0.4670 0.1523 0.2439 0.201 Uiso 1 1 calc R
H52B H 0.5089 0.2237 0.2216 0.201 Uiso 1 1 calc R
H52C H 0.4481 0.1497 0.1763 0.201 Uiso 1 1 calc R
C53 C 0.7561(4) 0.4571(4) 0.3549(2) 0.0820(16) Uani 1 1 d .
C54 C 0.7732(5) 0.5039(4) 0.3137(2) 0.0917(17) Uani 1 1 d .
H54A H 0.8522 0.5046 0.3054 0.110 Uiso 1 1 calc R
H54B H 0.7631 0.5545 0.3287 0.110 Uiso 1 1 calc R
C55 C 0.6764(5) 0.4679(4) 0.2594(2) 0.100(2) Uani 1 1 d .
H55A H 0.6100 0.4953 0.2560 0.120 Uiso 1 1 calc R
H55B H 0.7077 0.4656 0.2242 0.120 Uiso 1 1 calc R
C56 C 0.6374(5) 0.3910(4) 0.2681(2) 0.098(2) Uani 1 1 d .
H56A H 0.5512 0.3766 0.2552 0.117 Uiso 1 1 calc R
H56B H 0.6754 0.3548 0.2466 0.117 Uiso 1 1 calc R
C57 C 0.6441(6) 0.3354(4) 0.3567(3) 0.113(2) Uani 1 1 d .
H57A H 0.6935 0.2983 0.3492 0.170 Uiso 1 1 calc R
H57B H 0.5613 0.3137 0.3412 0.170 Uiso 1 1 calc R
H57C H 0.6576 0.3540 0.3983 0.170 Uiso 1 1 calc R
C58 C 0.1614(6) 0.8729(4) 0.1299(3) 0.112(2) Uani 1 1 d .
H58A H 0.0996 0.8887 0.1029 0.134 Uiso 1 1 calc R
H58B H 0.1538 0.8897 0.1699 0.134 Uiso 1 1 calc R
C59 C 0.1575(7) 0.7904(4) 0.1151(3) 0.128(3) Uani 1 1 d .
H59A H 0.1786 0.7716 0.1507 0.154 Uiso 1 1 calc R
H59B H 0.0777 0.7657 0.0938 0.154 Uiso 1 1 calc R
C60 C 0.2426(5) 0.7774(3) 0.0793(3) 0.0934(17) Uani 1 1 d .
H60A H 0.2037 0.7650 0.0378 0.112 Uiso 1 1 calc R
H60B H 0.2851 0.7377 0.0890 0.112 Uiso 1 1 calc R
C61 C 0.3265(7) 0.8518(4) 0.0951(3) 0.113(2) Uani 1 1 d .
C62 C 0.3209(9) 0.9764(4) 0.1404(4) 0.153(3) Uani 1 1 d .
H62A H 0.3446 0.9902 0.1825 0.230 Uiso 1 1 calc R
H62B H 0.2594 1.0035 0.1264 0.230 Uiso 1 1 calc R
H62C H 0.3889 0.9878 0.1240 0.230 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
O7 Cu1 O7 70.48(10) . 2_665
O7 Cu1 Cl2 162.17(7) . .
O7 Cu1 Cl2 93.05(7) 2_665 .
O7 Cu1 Cl1 93.29(7) . .
O7 Cu1 Cl1 156.45(7) 2_665 .
Cl2 Cu1 Cl1 100.16(4) . .
O7 Cu1 O10 86.05(9) . .
O7 Cu1 O10 91.29(9) 2_665 .
Cl2 Cu1 O10 101.57(7) . .
Cl1 Cu1 O10 104.87(7) . .
C2 O1 C40 116.0(3) . .
C27 N1 C23 124.4(3) . .
C27 N1 O7 118.8(3) . .
C23 N1 O7 116.8(3) . .
C2 C1 C21 122.2(3) . .
O8 Cu2 O8 180.0 2_455 .
O8 Cu2 Cl3 93.74(8) 2_455 2_455
O8 Cu2 Cl3 86.26(8) . 2_455
O8 Cu2 Cl3 86.26(8) 2_455 .
O8 Cu2 Cl3 93.74(8) . .
Cl3 Cu2 Cl3 180.0 2_455 .
C3 O2 C22 117.4(3) . .
C33 N2 C29 122.8(4) . .
C33 N2 O8 119.5(4) . .
C29 N2 O8 117.6(3) . .
C1 C2 O1 125.9(3) . .
C1 C2 C3 118.7(3) . .
O1 C2 C3 115.4(3) . .
O9 Cu3 O9 69.98(14) 2_566 .
O9 Cu3 Cl4 160.00(10) 2_566 .
O9 Cu3 Cl4 92.93(9) . .
O9 Cu3 Cl5 93.94(10) 2_566 .
O9 Cu3 Cl5 161.28(9) . .
Cl4 Cu3 Cl5 100.78(5) . .
O9 Cu3 O12 86.84(12) 2_566 1_455
O9 Cu3 O12 87.94(13) . 1_455
Cl4 Cu3 O12 103.34(9) . 1_455
Cl5 Cu3 O12 101.06(12) . 1_455
C9 O3 C41 115.0(3) . .
C39 N3 C35 123.1(4) . .
C39 N3 O9 119.0(4) . .
C35 N3 O9 117.9(4) . .
C4 C3 O2 125.6(3) . .
C4 C3 C2 119.9(3) . .
O2 C3 C2 114.5(3) . .
C10 O4 C28 116.9(3) . .
C43 N4 C46 115.5(3) . .
C43 N4 C47 122.8(3) . .
C46 N4 C47 121.2(4) . .
C3 C4 C5 121.4(3) . .
C16 O5 C42 118.1(4) . .
C53 N5 C56 113.1(6) . .
C53 N5 C57 123.5(5) . .
C56 N5 C57 122.3(5) . .
C21 C5 C4 118.6(3) . .
C21 C5 C6 123.8(3) . .
C4 C5 C6 117.6(3) . .
C17 O6 C34 117.4(3) . .
C61 N6 C58 117.6(6) . .
C61 N6 C62 123.9(6) . .
C58 N6 C62 117.9(6) . .
C5 C6 C7 111.9(3) . .
N1 O7 Cu1 123.41(17) . .
N1 O7 Cu1 125.08(17) . 2_665
Cu1 O7 Cu1 109.52(10) . 2_665
C51 N7 C48 112.9(7) . .
C51 N7 C52 123.7(7) . .
C48 N7 C52 121.0(7) . .
C8 C7 C12 119.4(3) . .
C8 C7 C6 116.0(3) . .
C12 C7 C6 124.5(3) . .
N2 O8 Cu2 121.9(2) . .
C7 C8 C9 122.1(3) . .
N3 O9 Cu3 121.4(2) . 2_566
N3 O9 Cu3 125.6(2) . .
Cu3 O9 Cu3 110.01(14) 2_566 .
O3 C9 C10 116.9(3) . .
O3 C9 C8 124.7(3) . .
C10 C9 C8 118.3(3) . .
C43 O10 Cu1 128.4(2) . .
C11 C10 O4 125.4(3) . .
C11 C10 C9 120.5(3) . .
O4 C10 C9 114.1(3) . .
C10 C11 C12 121.0(3) . .
C53 O12 Cu3 125.7(4) . 1_655
C7 C12 C11 118.6(3) . .
C7 C12 C13 123.2(3) . .
C11 C12 C13 118.2(3) . .
C14 C13 C12 114.3(3) . .
C15 C14 C19 118.5(3) . .
C15 C14 C13 117.7(3) . .
C19 C14 C13 123.7(3) . .
C14 C15 C16 121.8(4) . .
C17 C16 C15 119.1(4) . .
C17 C16 O5 116.4(4) . .
C15 C16 O5 124.3(4) . .
C18 C17 C16 119.8(4) . .
C18 C17 O6 124.2(4) . .
C16 C17 O6 115.9(4) . .
C17 C18 C19 122.2(4) . .
C18 C19 C14 118.6(3) . .
C18 C19 C20 117.9(3) . .
C14 C19 C20 123.5(3) . .
C19 C20 C21 115.1(3) . .
C5 C21 C1 119.2(3) . .
C5 C21 C20 122.9(3) . .
C1 C21 C20 117.9(3) . .
O2 C22 C23 111.3(3) . .
N1 C23 C24 117.1(3) . .
N1 C23 C22 116.6(3) . .
C24 C23 C22 126.3(3) . .
C25 C24 C23 120.3(4) . .
C24 C25 C26 120.4(4) . .
C25 C26 C27 119.1(4) . .
N1 C27 C26 118.6(4) . .
O4 C28 C29 112.0(4) . .
N2 C29 C30 117.9(4) . .
N2 C29 C28 116.2(4) . .
C30 C29 C28 125.9(4) . .
C29 C30 C31 120.1(5) . .
C32 C31 C30 120.0(5) . .
C31 C32 C33 120.0(5) . .
N2 C33 C32 119.1(5) . .
O6 C34 C35 110.6(4) . .
N3 C35 C36 117.8(5) . .
N3 C35 C34 115.1(4) . .
C36 C35 C34 127.1(5) . .
C35 C36 C37 120.1(5) . .
C38 C37 C36 120.0(5) . .
C39 C38 C37 119.3(6) . .
N3 C39 C38 119.8(6) . .
O10 C43 N4 124.2(3) . .
O10 C43 C44 125.9(3) . .
N4 C43 C44 109.9(3) . .
C43 C44 C45 106.1(3) . .
C44 C45 C46 104.1(3) . .
N4 C46 C45 102.8(4) . .
N7 C48 C49 102.2(7) . .
C50 C49 C48 110.1(7) . .
C49 C50 C51 100.7(7) . .
O13 C51 N7 126.8(9) . .
O13 C51 C50 123.7(8) . .
N7 C51 C50 109.3(8) . .
O12 C53 N5 124.3(6) . .
O12 C53 C54 125.4(6) . .
N5 C53 C54 110.2(5) . .
C53 C54 C55 103.5(5) . .
C56 C55 C54 104.7(5) . .
N5 C56 C55 104.2(5) . .
N6 C58 C59 100.6(5) . .
C60 C59 C58 106.7(5) . .
C59 C60 C61 102.8(5) . .
O11 C61 N6 125.6(7) . .
O11 C61 C60 127.4(6) . .
N6 C61 C60 106.7(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O7 2.002(2) .
Cu1 O7 2.046(2) 2_665
Cu1 Cl2 2.2175(9) .
Cu1 Cl1 2.2200(10) .
Cu1 O10 2.336(2) .
O1 C2 1.391(4) .
O1 C40 1.425(5) .
N1 C27 1.331(5) .
N1 C23 1.365(4) .
N1 O7 1.366(3) .
C1 C2 1.376(5) .
C1 C21 1.397(5) .
Cu2 O8 1.962(3) 2_455
Cu2 O8 1.962(3) .
Cu2 Cl3 2.2524(10) 2_455
Cu2 Cl3 2.2524(10) .
O2 C3 1.395(4) .
O2 C22 1.429(4) .
N2 C33 1.350(5) .
N2 C29 1.351(5) .
N2 O8 1.354(4) .
C2 C3 1.414(5) .
Cu3 O9 2.000(3) 2_566
Cu3 O9 2.033(3) .
Cu3 Cl4 2.2173(12) .
Cu3 Cl5 2.2199(16) .
Cu3 O12 2.310(4) 1_455
O3 C9 1.373(5) .
O3 C41 1.464(5) .
N3 C39 1.334(6) .
N3 C35 1.361(6) .
N3 O9 1.385(4) .
C3 C4 1.366(5) .
O4 C10 1.400(4) .
O4 C28 1.412(5) .
N4 C43 1.338(5) .
N4 C46 1.444(5) .
N4 C47 1.459(5) .
C4 C5 1.418(5) .
O5 C16 1.403(5) .
O5 C42 1.403(6) .
N5 C53 1.367(7) .
N5 C56 1.413(6) .
N5 C57 1.492(8) .
C5 C21 1.395(5) .
C5 C6 1.509(5) .
O6 C17 1.396(5) .
O6 C34 1.429(5) .
N6 C61 1.281(8) .
N6 C58 1.428(8) .
N6 C62 1.466(8) .
C6 C7 1.528(5) .
O7 Cu1 2.046(2) 2_665
N7 C51 1.339(10) .
N7 C48 1.405(8) .
N7 C52 1.463(8) .
C7 C8 1.382(5) .
C7 C12 1.407(5) .
C8 C9 1.405(5) .
O9 Cu3 2.000(3) 2_566
C9 C10 1.402(5) .
O10 C43 1.251(4) .
C10 C11 1.378(5) .
O11 C61 1.231(8) .
C11 C12 1.423(5) .
O12 C53 1.253(6) .
O12 Cu3 2.310(4) 1_655
C12 C13 1.538(5) .
O13 C51 1.249(10) .
C13 C14 1.506(5) .
C14 C15 1.392(5) .
C14 C19 1.412(5) .
C15 C16 1.398(6) .
C16 C17 1.383(6) .
C17 C18 1.370(5) .
C18 C19 1.397(5) .
C19 C20 1.527(5) .
C20 C21 1.529(5) .
C22 C23 1.502(5) .
C23 C24 1.396(5) .
C24 C25 1.375(6) .
C25 C26 1.378(6) .
C26 C27 1.406(5) .
C28 C29 1.520(6) .
C29 C30 1.376(6) .
C30 C31 1.381(8) .
C31 C32 1.355(8) .
C32 C33 1.366(7) .
C34 C35 1.506(6) .
C35 C36 1.370(7) .
C36 C37 1.386(8) .
C37 C38 1.369(9) .
C38 C39 1.366(8) .
C43 C44 1.483(5) .
C44 C45 1.537(7) .
C45 C46 1.596(7) .
C48 C49 1.502(10) .
C49 C50 1.437(10) .
C50 C51 1.544(11) .
C53 C54 1.475(8) .
C54 C55 1.544(7) .
C55 C56 1.533(9) .
C58 C59 1.528(10) .
C59 C60 1.465(9) .
C60 C61 1.554(9) .
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
_platon_squeeze_void_content
1 0.058 0.000 0.500 2131 233 ' '
