#------------------------------------------------------------------------------
#$Date: 2016-03-23 04:11:18 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179279 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/99/4319918.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_4319918
loop_
_publ_author_name
'Valeria Amendola'
'Luigi Fabbrizzi'
'Luca Gianelli'
'Cristina Maggi'
'Carlo Mangano'
'Piersandro Pallavicini'
'Michele Zema'
_publ_section_title
;
 Electrochemical Assembling/Disassembling of Helicates with Hysteresis
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3579
_journal_page_last               3587
_journal_paper_doi               10.1021/ic001155a
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C56 H54 Cl2 Cu2 N10 O8'
_chemical_formula_weight         1193.07
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 95.79(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.872(7)
_cell_length_b                   18.790(6)
_cell_length_c                   20.971(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.75
_cell_measurement_theta_min      8.03
_cell_volume                     5438(4)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf Nonius CAD4'
_diffrn_measurement_method       'non-profiled omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1130
_diffrn_reflns_av_sigmaI/netI    0.0630
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            9838
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  240
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.945
_exptl_absorpt_correction_T_max  0.589
_exptl_absorpt_correction_T_min  0.388
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details
;
 '(North, Philips & Mathews, 1968)'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2464
_exptl_crystal_size_max          0.98
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.56
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       0.0006(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         9556
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0584
_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)+(0.0842P)²+0.7374P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1450
_refine_ls_wR_factor_ref         0.1628
_reflns_number_gt                5851
_reflns_number_total             9556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic001155a_3.cif
_cod_data_source_block           palla11
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4319918
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.39758(4) 0.10111(3) 0.22098(3) 0.04966(19) Uani 1 1 d . . .
Cu2 Cu 0.17745(4) 0.09216(3) 0.27732(3) 0.05100(19) Uani 1 1 d . . .
N1 N 0.3454(2) 0.09779(18) 0.12520(16) 0.0411(8) Uani 1 1 d . . .
N2 N 0.3244(3) 0.19626(18) 0.21515(17) 0.0438(9) Uani 1 1 d . . .
N3 N 0.2294(3) 0.17252(19) 0.33473(17) 0.0448(9) Uani 1 1 d . . .
N4 N 0.0786(3) 0.08567(19) 0.34734(17) 0.0460(9) Uani 1 1 d . . .
N5 N 0.5508(3) 0.10143(19) 0.21250(17) 0.0444(9) Uani 1 1 d . . .
N6 N 0.4372(3) 0.01710(18) 0.27711(17) 0.0433(9) Uani 1 1 d . . .
N7 N 0.2298(2) -0.00237(19) 0.24435(17) 0.0414(9) Uani 1 1 d . . .
N8 N 0.1150(2) 0.09674(18) 0.18494(16) 0.0399(8) Uani 1 1 d . . .
N9 N 0.7764(7) 0.3258(6) -0.0295(5) 0.174(4) Uani 1 1 d . . .
N10 N 0.731(2) 0.1995(12) -0.1535(19) 0.90(5) Uani 1 1 d D . .
C1 C 0.3591(3) 0.0484(3) 0.0794(2) 0.0505(12) Uani 1 1 d . . .
C2 C 0.4019(4) -0.0165(3) 0.0983(3) 0.0682(15) Uani 1 1 d . . .
H2 H 0.4212 -0.0250 0.1413 0.082 Uiso 1 1 calc R . .
C3 C 0.4156(5) -0.0670(3) 0.0544(3) 0.091(2) Uani 1 1 d . . .
H3 H 0.4447 -0.1098 0.0676 0.109 Uiso 1 1 calc R . .
C4 C 0.3870(6) -0.0561(4) -0.0099(3) 0.101(2) Uani 1 1 d . . .
H4 H 0.3962 -0.0918 -0.0395 0.122 Uiso 1 1 calc R . .
C5 C 0.3457(5) 0.0062(4) -0.0300(3) 0.0869(19) Uani 1 1 d . . .
H5 H 0.3282 0.0133 -0.0736 0.104 Uiso 1 1 calc R . .
C6 C 0.3284(4) 0.0609(3) 0.0137(2) 0.0599(13) Uani 1 1 d . . .
C7 C 0.2844(4) 0.1252(3) -0.0028(3) 0.0693(15) Uani 1 1 d . . .
H7 H 0.2639 0.1348 -0.0455 0.083 Uiso 1 1 calc R . .
C8 C 0.2708(4) 0.1745(3) 0.0428(2) 0.0587(13) Uani 1 1 d . . .
H8 H 0.2414 0.2179 0.0319 0.070 Uiso 1 1 calc R . .
C9 C 0.3022(3) 0.1583(2) 0.1064(2) 0.0428(10) Uani 1 1 d . . .
C10 C 0.2882(3) 0.2088(2) 0.1581(2) 0.0460(11) Uani 1 1 d . . .
H10 H 0.2527 0.2502 0.1490 0.055 Uiso 1 1 calc R . .
C11 C 0.3069(4) 0.2531(3) 0.2623(2) 0.0601(14) Uani 1 1 d . . .
H11 H 0.2433 0.2742 0.2493 0.072 Uiso 1 1 calc R . .
C12 C 0.3819(6) 0.3115(3) 0.2619(3) 0.092(2) Uani 1 1 d . . .
H12A H 0.3855 0.3271 0.2181 0.111 Uiso 1 1 calc R . .
H12B H 0.3615 0.3518 0.2861 0.111 Uiso 1 1 calc R . .
C13 C 0.4805(6) 0.2882(4) 0.2898(4) 0.102(2) Uani 1 1 d . . .
H13A H 0.5248 0.3282 0.2913 0.123 Uiso 1 1 calc R . .
H13B H 0.5047 0.2516 0.2630 0.123 Uiso 1 1 calc R . .
C14 C 0.4756(5) 0.2588(4) 0.3580(3) 0.095(2) Uani 1 1 d . . .
H14A H 0.5391 0.2417 0.3749 0.114 Uiso 1 1 calc R . .
H14B H 0.4570 0.2966 0.3858 0.114 Uiso 1 1 calc R . .
C15 C 0.4023(4) 0.1982(3) 0.3573(3) 0.0673(15) Uani 1 1 d . . .
H15A H 0.4227 0.1591 0.3316 0.081 Uiso 1 1 calc R . .
H15B H 0.3983 0.1810 0.4005 0.081 Uiso 1 1 calc R . .
C16 C 0.3057(4) 0.2249(3) 0.3297(2) 0.0547(12) Uani 1 1 d . . .
H16 H 0.2901 0.2655 0.3562 0.066 Uiso 1 1 calc R . .
C17 C 0.1822(4) 0.1784(3) 0.3845(2) 0.0536(12) Uani 1 1 d . . .
H17 H 0.1999 0.2135 0.4147 0.064 Uiso 1 1 calc R . .
C18 C 0.1022(4) 0.1314(3) 0.3942(2) 0.0530(12) Uani 1 1 d . . .
C19 C 0.0566(4) 0.1346(3) 0.4506(2) 0.0675(15) Uani 1 1 d . . .
H19 H 0.0765 0.1672 0.4827 0.081 Uiso 1 1 calc R . .
C20 C -0.0170(4) 0.0891(3) 0.4574(3) 0.0733(16) Uani 1 1 d . . .
H20 H -0.0487 0.0906 0.4944 0.088 Uiso 1 1 calc R . .
C21 C -0.0459(4) 0.0403(3) 0.4099(2) 0.0595(13) Uani 1 1 d . . .
C22 C -0.1210(4) -0.0094(3) 0.4143(3) 0.0715(16) Uani 1 1 d . . .
H22 H -0.1550 -0.0094 0.4503 0.086 Uiso 1 1 calc R . .
C23 C -0.1441(4) -0.0565(3) 0.3676(3) 0.0728(16) Uani 1 1 d . . .
H23 H -0.1923 -0.0900 0.3720 0.087 Uiso 1 1 calc R . .
C24 C -0.0959(4) -0.0558(3) 0.3115(3) 0.0675(15) Uani 1 1 d . . .
H24 H -0.1136 -0.0880 0.2787 0.081 Uiso 1 1 calc R . .
C25 C -0.0243(3) -0.0085(3) 0.3053(2) 0.0562(13) Uani 1 1 d . . .
H25 H 0.0071 -0.0084 0.2682 0.067 Uiso 1 1 calc R . .
C26 C 0.0030(3) 0.0400(3) 0.3535(2) 0.0482(11) Uani 1 1 d . . .
C27 C 0.6066(3) 0.1399(2) 0.1745(2) 0.0472(11) Uani 1 1 d . . .
C28 C 0.5666(3) 0.1973(3) 0.1398(2) 0.0527(12) Uani 1 1 d . . .
H28 H 0.5027 0.2101 0.1438 0.063 Uiso 1 1 calc R . .
C29 C 0.6187(4) 0.2354(3) 0.1000(3) 0.0654(15) Uani 1 1 d . . .
H29 H 0.5900 0.2728 0.0761 0.079 Uiso 1 1 calc R . .
C30 C 0.7161(4) 0.2177(3) 0.0955(3) 0.0769(17) Uani 1 1 d . . .
H30 H 0.7520 0.2437 0.0684 0.092 Uiso 1 1 calc R . .
C31 C 0.7576(4) 0.1641(3) 0.1294(3) 0.0725(16) Uani 1 1 d . . .
H31 H 0.8226 0.1540 0.1263 0.087 Uiso 1 1 calc R . .
C32 C 0.7058(3) 0.1223(3) 0.1699(2) 0.0570(13) Uani 1 1 d . . .
C33 C 0.7435(4) 0.0637(3) 0.2044(3) 0.0795(18) Uani 1 1 d . . .
H33 H 0.8078 0.0508 0.2022 0.095 Uiso 1 1 calc R . .
C34 C 0.6877(3) 0.0250(3) 0.2415(3) 0.0682(16) Uani 1 1 d . . .
H34 H 0.7128 -0.0141 0.2647 0.082 Uiso 1 1 calc R . .
C35 C 0.5909(3) 0.0461(3) 0.2433(2) 0.0545(12) Uani 1 1 d . . .
C36 C 0.5274(3) 0.0040(3) 0.2805(2) 0.0526(12) Uani 1 1 d . . .
H36 H 0.5533 -0.0326 0.3067 0.063 Uiso 1 1 calc R . .
C37 C 0.3813(3) -0.0306(2) 0.3157(2) 0.0464(11) Uani 1 1 d . . .
H37 H 0.4230 -0.0712 0.3286 0.056 Uiso 1 1 calc R . .
C38 C 0.3567(4) 0.0052(3) 0.3759(2) 0.0553(13) Uani 1 1 d . . .
H38A H 0.3162 0.0464 0.3652 0.066 Uiso 1 1 calc R . .
H38B H 0.4156 0.0212 0.4006 0.066 Uiso 1 1 calc R . .
C39 C 0.3037(4) -0.0467(3) 0.4154(2) 0.0644(14) Uani 1 1 d . . .
H39A H 0.3463 -0.0861 0.4286 0.077 Uiso 1 1 calc R . .
H39B H 0.2864 -0.0230 0.4537 0.077 Uiso 1 1 calc R . .
C40 C 0.2132(4) -0.0749(3) 0.3777(3) 0.0691(16) Uani 1 1 d . . .
H40A H 0.1831 -0.1100 0.4032 0.083 Uiso 1 1 calc R . .
H40B H 0.1676 -0.0362 0.3686 0.083 Uiso 1 1 calc R . .
C41 C 0.2361(4) -0.1083(3) 0.3157(3) 0.0655(15) Uani 1 1 d . . .
H41A H 0.1758 -0.1221 0.2914 0.079 Uiso 1 1 calc R . .
H41B H 0.2735 -0.1513 0.3254 0.079 Uiso 1 1 calc R . .
C42 C 0.2928(3) -0.0598(2) 0.2737(2) 0.0473(11) Uani 1 1 d . . .
H42 H 0.3157 -0.0886 0.2394 0.057 Uiso 1 1 calc R . .
C43 C 0.1952(3) -0.0137(2) 0.1868(2) 0.0422(10) Uani 1 1 d . . .
H43 H 0.2090 -0.0563 0.1670 0.051 Uiso 1 1 calc R . .
C44 C 0.1347(3) 0.0388(2) 0.1516(2) 0.0427(10) Uani 1 1 d . . .
C45 C 0.1039(3) 0.0310(3) 0.0865(2) 0.0507(12) Uani 1 1 d . . .
H45 H 0.1176 -0.0106 0.0652 0.061 Uiso 1 1 calc R . .
C46 C 0.0543(4) 0.0841(3) 0.0548(2) 0.0587(13) Uani 1 1 d . . .
H46 H 0.0339 0.0794 0.0114 0.070 Uiso 1 1 calc R . .
C47 C 0.0341(3) 0.1456(3) 0.0873(2) 0.0487(11) Uani 1 1 d . . .
C48 C -0.0149(4) 0.2046(3) 0.0569(3) 0.0662(15) Uani 1 1 d . . .
H48 H -0.0350 0.2030 0.0133 0.079 Uiso 1 1 calc R . .
C49 C -0.0325(4) 0.2638(3) 0.0916(3) 0.0736(17) Uani 1 1 d . . .
H49 H -0.0636 0.3027 0.0714 0.088 Uiso 1 1 calc R . .
C50 C -0.0041(4) 0.2664(3) 0.1573(3) 0.0648(14) Uani 1 1 d . . .
H50 H -0.0176 0.3069 0.1802 0.078 Uiso 1 1 calc R . .
C51 C 0.0425(3) 0.2114(3) 0.1885(3) 0.0547(12) Uani 1 1 d . . .
H51 H 0.0603 0.2138 0.2324 0.066 Uiso 1 1 calc R . .
C52 C 0.0636(3) 0.1498(2) 0.1532(2) 0.0453(11) Uani 1 1 d . . .
C53 C 0.7092(9) 0.3561(6) -0.0528(5) 0.135(4) Uani 1 1 d . . .
C54 C 0.6207(7) 0.3997(5) -0.0817(4) 0.148(4) Uani 1 1 d . . .
H54A H 0.6052 0.3866 -0.1257 0.222 Uiso 1 1 calc R . .
H54B H 0.6357 0.4495 -0.0790 0.222 Uiso 1 1 calc R . .
H54C H 0.5662 0.3900 -0.0582 0.222 Uiso 1 1 calc R . .
C55 C 0.7748(14) 0.2405(9) -0.1772(8) 0.232(8) Uani 1 1 d D . .
C56 C 0.8617(10) 0.2835(7) -0.1784(6) 0.195(5) Uani 1 1 d D . .
H56A H 0.8613 0.3210 -0.1473 0.292 Uiso 1 1 calc R . .
H56B H 0.8633 0.3038 -0.2203 0.292 Uiso 1 1 calc R . .
H56C H 0.9179 0.2542 -0.1685 0.292 Uiso 1 1 calc R . .
Cl1 Cl 0.38008(10) 0.12543(8) 0.55119(6) 0.0635(4) Uani 1 1 d . . .
Cl2 Cl -0.06627(14) -0.13245(11) 0.14415(8) 0.0876(5) Uani 1 1 d . . .
O1 O 0.2964(16) 0.1469(12) 0.5288(12) 0.148(10) Uani 0.50 1 d P . .
O2 O 0.4342(16) 0.0749(13) 0.5271(13) 0.222(11) Uani 0.50 1 d P . .
O3 O 0.3793(13) 0.0523(7) 0.5719(11) 0.143(5) Uani 0.50 1 d P . .
O4 O 0.4017(16) 0.1665(12) 0.6023(9) 0.170(9) Uani 0.50 1 d P . .
O5 O -0.0693(18) -0.1752(12) 0.0850(8) 0.102(5) Uani 0.50 1 d P . .
O6 O -0.0680(19) -0.0661(8) 0.1256(13) 0.181(10) Uani 0.50 1 d P . .
O7 O 0.017(2) -0.105(2) 0.1613(18) 0.247(17) Uani 0.50 1 d P . .
O8 O -0.1514(12) -0.1448(11) 0.1685(7) 0.132(6) Uani 0.50 1 d P . .
O9 O 0.4202(14) 0.1907(8) 0.5354(15) 0.208(9) Uani 0.50 1 d P . .
O10 O -0.130(3) -0.0752(19) 0.1362(13) 0.31(2) Uani 0.50 1 d P . .
O11 O 0.3792(14) 0.113(2) 0.6136(8) 0.207(13) Uani 0.50 1 d P . .
O12 O -0.067(2) -0.1841(7) 0.1916(6) 0.162(6) Uani 0.50 1 d P . .
O13 O 0.2855(15) 0.1231(13) 0.5124(9) 0.125(8) Uani 0.50 1 d P . .
O14 O 0.4590(7) 0.1305(12) 0.5156(6) 0.115(4) Uani 0.50 1 d P . .
O15 O -0.044(3) -0.1669(18) 0.0974(13) 0.224(17) Uani 0.50 1 d P . .
O16 O 0.0129(15) -0.1263(13) 0.1900(7) 0.130(9) Uani 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
Cu Cu 0.3201 1.2651 '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'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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
_geom_angle_publ_flag
N6 Cu1 N2 145.30(14) . . ?
N6 Cu1 N1 126.39(14) . . ?
N2 Cu1 N1 81.13(14) . . ?
N6 Cu1 N5 80.59(14) . . ?
N2 Cu1 N5 118.63(14) . . ?
N1 Cu1 N5 99.91(14) . . ?
N3 Cu2 N8 128.76(14) . . ?
N3 Cu2 N7 136.63(15) . . ?
N8 Cu2 N7 81.28(14) . . ?
N3 Cu2 N4 81.17(15) . . ?
N8 Cu2 N4 114.75(14) . . ?
N7 Cu2 N4 117.28(14) . . ?
C9 N1 C1 117.8(4) . . ?
C9 N1 Cu1 111.5(3) . . ?
C1 N1 Cu1 130.2(3) . . ?
C10 N2 C11 114.5(4) . . ?
C10 N2 Cu1 111.3(3) . . ?
C11 N2 Cu1 134.2(3) . . ?
C17 N3 C16 115.6(4) . . ?
C17 N3 Cu2 111.5(3) . . ?
C16 N3 Cu2 132.9(3) . . ?
C18 N4 C26 118.1(4) . . ?
C18 N4 Cu2 110.5(3) . . ?
C26 N4 Cu2 131.2(3) . . ?
C35 N5 C27 117.8(4) . . ?
C35 N5 Cu1 109.2(3) . . ?
C27 N5 Cu1 132.1(3) . . ?
C36 N6 C37 114.8(4) . . ?
C36 N6 Cu1 113.2(3) . . ?
C37 N6 Cu1 131.9(3) . . ?
C43 N7 C42 115.0(4) . . ?
C43 N7 Cu2 110.5(3) . . ?
C42 N7 Cu2 134.4(3) . . ?
C44 N8 C52 117.7(4) . . ?
C44 N8 Cu2 111.9(3) . . ?
C52 N8 Cu2 130.3(3) . . ?
N1 C1 C2 118.8(4) . . ?
N1 C1 C6 121.4(4) . . ?
C2 C1 C6 119.8(5) . . ?
C3 C2 C1 120.4(6) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 121.1(6) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C4 C5 C6 121.4(6) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C7 C6 C5 124.9(5) . . ?
C7 C6 C1 118.0(5) . . ?
C5 C6 C1 117.1(5) . . ?
C8 C7 C6 120.6(5) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.2(5) . . ?
C7 C8 H8 120.9 . . ?
C9 C8 H8 120.9 . . ?
N1 C9 C8 124.0(4) . . ?
N1 C9 C10 115.2(4) . . ?
C8 C9 C10 120.8(4) . . ?
N2 C10 C9 120.3(4) . . ?
N2 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
N2 C11 C16 112.7(4) . . ?
N2 C11 C12 110.9(4) . . ?
C16 C11 C12 109.5(5) . . ?
N2 C11 H11 107.8 . . ?
C16 C11 H11 107.8 . . ?
C12 C11 H11 107.8 . . ?
C13 C12 C11 112.7(5) . . ?
C13 C12 H12A 109.0 . . ?
C11 C12 H12A 109.0 . . ?
C13 C12 H12B 109.0 . . ?
C11 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C12 C13 C14 110.2(6) . . ?
C12 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
C12 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C14 C13 110.4(5) . . ?
C15 C14 H14A 109.6 . . ?
C13 C14 H14A 109.6 . . ?
C15 C14 H14B 109.6 . . ?
C13 C14 H14B 109.6 . . ?
H14A C14 H14B 108.1 . . ?
C16 C15 C14 109.0(5) . . ?
C16 C15 H15A 109.9 . . ?
C14 C15 H15A 109.9 . . ?
C16 C15 H15B 109.9 . . ?
C14 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N3 C16 C15 112.0(4) . . ?
N3 C16 C11 112.5(4) . . ?
C15 C16 C11 112.7(4) . . ?
N3 C16 H16 106.3 . . ?
C15 C16 H16 106.3 . . ?
C11 C16 H16 106.3 . . ?
N3 C17 C18 121.3(4) . . ?
N3 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
N4 C18 C19 124.0(5) . . ?
N4 C18 C17 115.4(4) . . ?
C19 C18 C17 120.6(5) . . ?
C20 C19 C18 118.2(5) . . ?
C20 C19 H19 120.9 . . ?
C18 C19 H19 120.9 . . ?
C19 C20 C21 120.8(5) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C20 C21 C22 123.7(5) . . ?
C20 C21 C26 118.2(5) . . ?
C22 C21 C26 118.0(5) . . ?
C23 C22 C21 121.0(5) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 120.8(5) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
N4 C26 C25 119.9(4) . . ?
N4 C26 C21 120.7(5) . . ?
C25 C26 C21 119.4(5) . . ?
N5 C27 C28 119.7(4) . . ?
N5 C27 C32 121.5(4) . . ?
C28 C27 C32 118.8(4) . . ?
C29 C28 C27 121.5(5) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C30 119.4(5) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 H30 119.6 . . ?
C29 C30 H30 119.6 . . ?
C30 C31 C32 121.7(5) . . ?
C30 C31 H31 119.1 . . ?
C32 C31 H31 119.1 . . ?
C33 C32 C31 124.6(5) . . ?
C33 C32 C27 117.5(4) . . ?
C31 C32 C27 117.8(5) . . ?
C34 C33 C32 121.0(5) . . ?
C34 C33 H33 119.5 . . ?
C32 C33 H33 119.5 . . ?
C33 C34 C35 117.8(5) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
N5 C35 C34 124.4(5) . . ?
N5 C35 C36 116.2(4) . . ?
C34 C35 C36 119.4(5) . . ?
N6 C36 C35 120.4(4) . . ?
N6 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
N6 C37 C38 111.4(4) . . ?
N6 C37 C42 109.7(3) . . ?
C38 C37 C42 113.9(4) . . ?
N6 C37 H37 107.1 . . ?
C38 C37 H37 107.1 . . ?
C42 C37 H37 107.1 . . ?
C37 C38 C39 109.6(4) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C40 C39 C38 111.4(4) . . ?
C40 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
C40 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
C41 C40 C39 111.2(4) . . ?
C41 C40 H40A 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C40 C41 C42 114.3(4) . . ?
C40 C41 H41A 108.7 . . ?
C42 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C42 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N7 C42 C41 110.8(4) . . ?
N7 C42 C37 112.3(4) . . ?
C41 C42 C37 108.0(4) . . ?
N7 C42 H42 108.5 . . ?
C41 C42 H42 108.5 . . ?
C37 C42 H42 108.5 . . ?
N7 C43 C44 120.9(4) . . ?
N7 C43 H43 119.6 . . ?
C44 C43 H43 119.6 . . ?
N8 C44 C45 122.6(4) . . ?
N8 C44 C43 115.2(4) . . ?
C45 C44 C43 122.1(4) . . ?
C46 C45 C44 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C44 C45 H45 120.1 . . ?
C45 C46 C47 119.5(5) . . ?
C45 C46 H46 120.3 . . ?
C47 C46 H46 120.3 . . ?
C46 C47 C52 118.5(4) . . ?
C46 C47 C48 122.9(5) . . ?
C52 C47 C48 118.6(5) . . ?
C49 C48 C47 120.0(5) . . ?
C49 C48 H48 120.0 . . ?
C47 C48 H48 120.0 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C51 C50 C49 121.6(5) . . ?
C51 C50 H50 119.2 . . ?
C49 C50 H50 119.2 . . ?
C50 C51 C52 118.9(5) . . ?
C50 C51 H51 120.5 . . ?
C52 C51 H51 120.5 . . ?
N8 C52 C47 121.9(4) . . ?
N8 C52 C51 117.9(4) . . ?
C47 C52 C51 120.2(4) . . ?
N9 C53 C54 177.3(12) . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N10 C55 C56 151(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O1 Cl1 O11 108.6(15) . . ?
O1 Cl1 O4 103.7(15) . . ?
O11 Cl1 O4 48.0(13) . . ?
O1 Cl1 O2 127.6(16) . . ?
O11 Cl1 O2 108.0(16) . . ?
O4 Cl1 O2 128.7(14) . . ?
O1 Cl1 O14 121.3(14) . . ?
O11 Cl1 O14 128.8(10) . . ?
O4 Cl1 O14 105.5(11) . . ?
O2 Cl1 O14 49.0(9) . . ?
O1 Cl1 O9 90.2(12) . . ?
O11 Cl1 O9 115.3(17) . . ?
O4 Cl1 O9 67.7(12) . . ?
O2 Cl1 O9 106.3(12) . . ?
O14 Cl1 O9 57.3(10) . . ?
O1 Cl1 O3 112.3(12) . . ?
O11 Cl1 O3 62.5(13) . . ?
O4 Cl1 O3 108.5(11) . . ?
O2 Cl1 O3 57.3(11) . . ?
O14 Cl1 O3 104.9(10) . . ?
O9 Cl1 O3 157.2(10) . . ?
O1 Cl1 O13 22.7(18) . . ?
O11 Cl1 O13 116.3(12) . . ?
O4 Cl1 O13 125.3(14) . . ?
O2 Cl1 O13 105.8(14) . . ?
O14 Cl1 O13 114.3(9) . . ?
O9 Cl1 O13 104.4(11) . . ?
O3 Cl1 O13 96.0(11) . . ?
O15 Cl2 O7 98(2) . . ?
O15 Cl2 O6 105.2(19) . . ?
O7 Cl2 O6 72.1(17) . . ?
O15 Cl2 O8 120.6(17) . . ?
O7 Cl2 O8 139.3(16) . . ?
O6 Cl2 O8 106.6(11) . . ?
O15 Cl2 O16 110.1(17) . . ?
O7 Cl2 O16 31(2) . . ?
O6 Cl2 O16 96.6(16) . . ?
O8 Cl2 O16 114.3(10) . . ?
O15 Cl2 O12 102.7(17) . . ?
O7 Cl2 O12 98.4(17) . . ?
O6 Cl2 O12 151.5(13) . . ?
O8 Cl2 O12 62.8(9) . . ?
O16 Cl2 O12 67.9(12) . . ?
O15 Cl2 O10 121.2(19) . . ?
O7 Cl2 O10 106(2) . . ?
O6 Cl2 O10 40.1(17) . . ?
O8 Cl2 O10 66.9(16) . . ?
O16 Cl2 O10 117.9(14) . . ?
O12 Cl2 O10 125.1(16) . . ?
O15 Cl2 O5 16(2) . . ?
O7 Cl2 O5 113.7(18) . . ?
O6 Cl2 O5 105.7(14) . . ?
O8 Cl2 O5 105.8(9) . . ?
O16 Cl2 O5 125.5(12) . . ?
O12 Cl2 O5 102.7(9) . . ?
O10 Cl2 O5 110.9(14) . . ?
O13 O1 Cl1 99(5) . . ?
O14 O2 O3 130.5(16) . . ?
O14 O2 Cl1 67.7(11) . . ?
O3 O2 Cl1 65.1(9) . . ?
O2 O3 O11 102.1(15) . . ?
O2 O3 Cl1 57.6(9) . . ?
O11 O3 Cl1 54.9(8) . . ?
O11 O4 Cl1 65.9(13) . . ?
O11 O4 O9 123.8(18) . . ?
Cl1 O4 O9 58.4(8) . . ?
O10 O6 Cl2 75(2) . . ?
O10 O6 O7 119(3) . . ?
Cl2 O6 O7 53.2(12) . . ?
O16 O7 Cl2 83(3) . . ?
O16 O7 O6 123(4) . . ?
Cl2 O7 O6 54.7(13) . . ?
Cl2 O8 O12 59.9(7) . . ?
Cl2 O8 O10 57.8(9) . . ?
O12 O8 O10 114.0(13) . . ?
O14 O9 Cl1 60.9(7) . . ?
O14 O9 O4 98.3(12) . . ?
Cl1 O9 O4 54.0(8) . . ?
O6 O10 Cl2 64.9(14) . . ?
O6 O10 O8 120(2) . . ?
Cl2 O10 O8 55.3(10) . . ?
O4 O11 Cl1 66.1(11) . . ?
O4 O11 O3 125.8(18) . . ?
Cl1 O11 O3 62.6(10) . . ?
Cl2 O12 O8 57.4(7) . . ?
Cl2 O12 O16 56.0(9) . . ?
O8 O12 O16 101.2(11) . . ?
O1 O13 Cl1 59(4) . . ?
O2 O14 O9 125.0(15) . . ?
O2 O14 Cl1 63.2(9) . . ?
O9 O14 Cl1 61.8(9) . . ?
O7 O16 Cl2 66(3) . . ?
O7 O16 O12 121(3) . . ?
Cl2 O16 O12 56.0(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N6 2.012(4) . ?
Cu1 N2 2.053(4) . ?
Cu1 N1 2.066(4) . ?
Cu1 N5 2.151(4) . ?
Cu2 N3 2.018(4) . ?
Cu2 N8 2.043(4) . ?
Cu2 N7 2.064(4) . ?
Cu2 N4 2.111(4) . ?
N1 C9 1.325(5) . ?
N1 C1 1.363(6) . ?
N2 C10 1.273(5) . ?
N2 C11 1.493(6) . ?
N3 C17 1.292(6) . ?
N3 C16 1.456(6) . ?
N4 C18 1.320(6) . ?
N4 C26 1.371(6) . ?
N5 C35 1.317(6) . ?
N5 C27 1.371(5) . ?
N6 C36 1.270(5) . ?
N6 C37 1.479(5) . ?
N7 C43 1.270(5) . ?
N7 C42 1.483(6) . ?
N8 C44 1.337(5) . ?
N8 C52 1.360(5) . ?
N9 C53 1.157(13) . ?
N10 C55 1.130(10) . ?
C1 C2 1.396(7) . ?
C1 C6 1.419(7) . ?
C2 C3 1.348(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.382(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.353(9) . ?
C4 H4 0.9300 . ?
C5 C6 1.415(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(8) . ?
C7 C8 1.357(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.395(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.468(6) . ?
C10 H10 0.9300 . ?
C11 C16 1.511(7) . ?
C11 C12 1.512(8) . ?
C11 H11 0.9800 . ?
C12 C13 1.498(10) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.541(9) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.526(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 C16 1.493(7) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16 0.9800 . ?
C17 C18 1.449(7) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(7) . ?
C19 C20 1.351(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.382(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.408(7) . ?
C21 C26 1.422(6) . ?
C22 C23 1.336(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.409(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.349(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(7) . ?
C25 H25 0.9300 . ?
C27 C28 1.386(6) . ?
C27 C32 1.428(6) . ?
C28 C29 1.361(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.404(8) . ?
C29 H29 0.9300 . ?
C30 C31 1.330(8) . ?
C30 H30 0.9300 . ?
C31 C32 1.406(7) . ?
C31 H31 0.9300 . ?
C32 C33 1.391(8) . ?
C33 C34 1.361(7) . ?
C33 H33 0.9300 . ?
C34 C35 1.404(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.465(6) . ?
C36 H36 0.9300 . ?
C37 C38 1.500(6) . ?
C37 C42 1.538(6) . ?
C37 H37 0.9800 . ?
C38 C39 1.515(6) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C39 C40 1.509(8) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C41 1.507(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 C42 1.536(6) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42 0.9800 . ?
C43 C44 1.450(6) . ?
C43 H43 0.9300 . ?
C44 C45 1.395(6) . ?
C45 C46 1.348(7) . ?
C45 H45 0.9300 . ?
C46 C47 1.387(7) . ?
C46 H46 0.9300 . ?
C47 C52 1.403(6) . ?
C47 C48 1.417(7) . ?
C48 C49 1.364(8) . ?
C48 H48 0.9300 . ?
C49 C50 1.395(8) . ?
C49 H49 0.9300 . ?
C50 C51 1.352(7) . ?
C50 H50 0.9300 . ?
C51 C52 1.420(6) . ?
C51 H51 0.9300 . ?
C53 C54 1.548(15) . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.454(17) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
Cl1 O1 1.273(19) . ?
Cl1 O11 1.329(14) . ?
Cl1 O4 1.331(13) . ?
Cl1 O2 1.341(14) . ?
Cl1 O14 1.389(9) . ?
Cl1 O9 1.401(12) . ?
Cl1 O3 1.441(11) . ?
Cl1 O13 1.472(19) . ?
Cl2 O15 1.24(3) . ?
Cl2 O7 1.28(2) . ?
Cl2 O6 1.306(16) . ?
Cl2 O8 1.354(10) . ?
Cl2 O16 1.390(18) . ?
Cl2 O12 1.390(10) . ?
Cl2 O10 1.393(16) . ?
Cl2 O5 1.47(2) . ?
O1 O13 0.58(4) . ?
O2 O14 1.13(2) . ?
O2 O3 1.34(2) . ?
O3 O11 1.44(3) . ?
O4 O11 1.08(3) . ?
O4 O9 1.52(3) . ?
O6 O10 0.93(4) . ?
O6 O7 1.52(4) . ?
O7 O16 0.73(4) . ?
O8 O12 1.429(19) . ?
O8 O10 1.51(4) . ?
O9 O14 1.34(2) . ?
O12 O16 1.55(3) . ?
