#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/95/1519546.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_1519546
loop_
_publ_author_name
'Matthews, Craig J.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C42H41Cl4Cu4N11O24
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              979
_journal_year                    2003
_chemical_formula_sum            'C42 H41 Cl4 Cu4 N11 O24'
_chemical_formula_weight         1479.82
_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
_cell_angle_alpha                111.1960(10)
_cell_angle_beta                 101.5680(10)
_cell_angle_gamma                92.2640(10)
_cell_formula_units_Z            2
_cell_length_a                   7.94040(10)
_cell_length_b                   19.2434(2)
_cell_length_c                   19.4392(2)
_cell_measurement_reflns_used    12192
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2692.64(6)
_computing_cell_refinement
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection       ' DENZO (Otwinowski and Minor, 1997)'
_computing_data_reduction
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1036
_diffrn_reflns_av_sigmaI/netI    0.0518
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            77032
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.91
_exptl_absorpt_coefficient_mu    1.852
_exptl_absorpt_correction_T_max  0.9639
_exptl_absorpt_correction_T_min  0.7316
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Blade
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.067
_refine_diff_density_min         -1.041
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0022(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     794
_refine_ls_number_reflns         12217
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0529
_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)+(0.0423P)²+8.1797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1322
_reflns_number_gt                9741
_reflns_number_total             12217
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-979.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Matthews, Craig J. and Horton, Peter N. and Hursthouse, Michael B. (2003) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/979)

More at:
http://ecrystals.chem.soton.ac.uk/979/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 
;
_cod_original_cell_volume        2692.64(5)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1519546
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.1087(6) -0.3723(2) -0.6878(2) 0.0323(9) Uani 1 1 d . . .
H1 H 1.1309 -0.3957 -0.6520 0.039 Uiso 1 1 calc R . .
C2 C 1.1566(6) -0.4040(2) -0.7565(2) 0.0338(9) Uani 1 1 d . . .
H2 H 1.2123 -0.4483 -0.7672 0.041 Uiso 1 1 calc R . .
C3 C 1.1222(6) -0.3707(2) -0.8088(2) 0.0356(10) Uani 1 1 d . . .
H3 H 1.1534 -0.3918 -0.8561 0.043 Uiso 1 1 calc R . .
C4 C 1.0415(5) -0.3058(2) -0.7917(2) 0.0303(9) Uani 1 1 d . . .
H4 H 1.0159 -0.2823 -0.8273 0.036 Uiso 1 1 calc R . .
C5 C 0.9990(5) -0.2761(2) -0.7220(2) 0.0246(8) Uani 1 1 d . . .
C6 C 0.9230(5) -0.2051(2) -0.6944(2) 0.0247(8) Uani 1 1 d . . .
C7 C 0.8805(5) -0.1570(2) -0.7325(2) 0.0301(9) Uani 1 1 d . . .
H7 H 0.8931 -0.1698 -0.7831 0.036 Uiso 1 1 calc R . .
C8 C 0.8198(5) -0.0906(2) -0.6957(2) 0.0296(9) Uani 1 1 d . . .
H8 H 0.7897 -0.0574 -0.7212 0.036 Uiso 1 1 calc R . .
C9 C 0.8025(5) -0.0718(2) -0.6214(2) 0.0282(8) Uani 1 1 d . . .
H9 H 0.7623 -0.0260 -0.5952 0.034 Uiso 1 1 calc R . .
C10 C 0.8459(5) -0.1225(2) -0.5873(2) 0.0240(8) Uani 1 1 d . . .
C11 C 0.8384(5) -0.1137(2) -0.5088(2) 0.0235(8) Uani 1 1 d . . .
C12 C 0.9240(5) -0.2042(2) -0.3865(2) 0.0236(8) Uani 1 1 d . . .
H12 H 0.9581 -0.2493 -0.4179 0.028 Uiso 1 1 calc R . .
C13 C 0.9302(5) -0.1936(2) -0.3087(2) 0.0225(7) Uani 1 1 d . . .
C14 C 0.9880(5) -0.2533(2) -0.2874(2) 0.0279(8) Uani 1 1 d . . .
H14 H 1.0180 -0.2962 -0.3241 0.033 Uiso 1 1 calc R . .
C15 C 1.0015(5) -0.2505(2) -0.2149(2) 0.0299(9) Uani 1 1 d . . .
H15 H 1.0411 -0.2907 -0.2013 0.036 Uiso 1 1 calc R . .
C16 C 0.9563(6) -0.1876(2) -0.1616(2) 0.0320(9) Uani 1 1 d . . .
H16 H 0.9630 -0.1858 -0.1116 0.038 Uiso 1 1 calc R . .
C17 C 0.9020(5) -0.1278(2) -0.1800(2) 0.0287(9) Uani 1 1 d . . .
H17 H 0.8728 -0.0855 -0.1425 0.034 Uiso 1 1 calc R . .
C18 C 0.8897(5) -0.1290(2) -0.2531(2) 0.0229(8) Uani 1 1 d . . .
C21 C 0.4631(6) 0.3391(3) 0.1202(2) 0.0389(10) Uani 1 1 d . . .
H21 H 0.4561 0.3674 0.0888 0.047 Uiso 1 1 calc R . .
C22 C 0.4135(7) 0.3689(3) 0.1886(3) 0.0440(12) Uani 1 1 d . . .
H22 H 0.3730 0.4167 0.2035 0.053 Uiso 1 1 calc R . .
C23 C 0.4239(6) 0.3283(3) 0.2344(3) 0.0413(11) Uani 1 1 d . . .
H23 H 0.3903 0.3476 0.2813 0.050 Uiso 1 1 calc R . .
C24 C 0.4840(6) 0.2589(3) 0.2111(2) 0.0342(9) Uani 1 1 d . . .
H24 H 0.4928 0.2300 0.2420 0.041 Uiso 1 1 calc R . .
C25 C 0.5314(5) 0.2320(2) 0.1419(2) 0.0302(9) Uani 1 1 d . . .
C26 C 0.5945(5) 0.1582(2) 0.1108(2) 0.0281(8) Uani 1 1 d . . .
C27 C 0.6227(6) 0.1065(2) 0.1450(2) 0.0341(10) Uani 1 1 d . . .
H27 H 0.5992 0.1162 0.1934 0.041 Uiso 1 1 calc R . .
C28 C 0.6856(6) 0.0406(2) 0.1076(2) 0.0352(10) Uani 1 1 d . . .
H28 H 0.7065 0.0049 0.1306 0.042 Uiso 1 1 calc R . .
C29 C 0.7182(6) 0.0267(2) 0.0364(2) 0.0331(9) Uani 1 1 d . . .
H29 H 0.7622 -0.0180 0.0101 0.040 Uiso 1 1 calc R . .
C30 C 0.6844(5) 0.0802(2) 0.0053(2) 0.0283(8) Uani 1 1 d . . .
C31 C 0.6995(5) 0.0733(2) -0.0720(2) 0.0266(8) Uani 1 1 d . . .
C32 C 0.6225(5) 0.1664(2) -0.1929(2) 0.0263(8) Uani 1 1 d . . .
H32 H 0.5839 0.2106 -0.1621 0.032 Uiso 1 1 calc R . .
C33 C 0.6239(5) 0.1575(2) -0.2699(2) 0.0239(8) Uani 1 1 d . . .
C34 C 0.5591(5) 0.2149(2) -0.2924(2) 0.0281(8) Uani 1 1 d . . .
H34 H 0.5194 0.2556 -0.2570 0.034 Uiso 1 1 calc R . .
C35 C 0.5515(5) 0.2140(2) -0.3641(2) 0.0292(9) Uani 1 1 d . . .
H35 H 0.5073 0.2532 -0.3782 0.035 Uiso 1 1 calc R . .
C36 C 0.6099(5) 0.1542(2) -0.4154(2) 0.0291(9) Uani 1 1 d . . .
H36 H 0.6055 0.1527 -0.4651 0.035 Uiso 1 1 calc R . .
C37 C 0.6741(5) 0.0969(2) -0.3953(2) 0.0280(8) Uani 1 1 d . . .
H37 H 0.7126 0.0566 -0.4317 0.034 Uiso 1 1 calc R . .
C38 C 0.6840(5) 0.0968(2) -0.3225(2) 0.0231(8) Uani 1 1 d . . .
N1 N 1.0320(4) -0.30942(18) -0.67085(18) 0.0266(7) Uani 1 1 d . . .
N2 N 0.9030(4) -0.18709(17) -0.62365(17) 0.0225(6) Uani 1 1 d . . .
N3 N 0.8823(4) -0.17133(18) -0.49084(17) 0.0238(7) Uani 1 1 d . . .
N4 N 0.8754(4) -0.15646(17) -0.41581(16) 0.0215(6) Uani 1 1 d . . .
N21 N 0.5202(5) 0.2721(2) 0.09712(19) 0.0315(8) Uani 1 1 d . . .
N22 N 0.6275(4) 0.14442(18) 0.04265(18) 0.0269(7) Uani 1 1 d . . .
N23 N 0.6621(4) 0.13277(18) -0.08857(18) 0.0251(7) Uani 1 1 d . . .
N24 N 0.6700(4) 0.11842(18) -0.16371(17) 0.0229(6) Uani 1 1 d . . .
O1 O 0.7960(4) -0.05364(15) -0.46470(14) 0.0267(6) Uani 1 1 d . . .
O2 O 0.8402(3) -0.06891(14) -0.26921(14) 0.0234(5) Uani 1 1 d . . .
O21 O 0.7394(4) 0.01290(15) -0.11656(15) 0.0307(6) Uani 1 1 d . . .
O22 O 0.7512(3) 0.04031(14) -0.30431(14) 0.0227(5) Uani 1 1 d . . .
Cu1 Cu 0.96554(6) -0.25424(3) -0.57133(2) 0.02342(12) Uani 1 1 d . . .
Cu2 Cu 0.80299(6) -0.05933(2) -0.36635(2) 0.02192(12) Uani 1 1 d . . .
Cu3 Cu 0.75205(6) 0.02330(2) -0.21145(2) 0.02293(12) Uani 1 1 d . . .
Cu4 Cu 0.59755(7) 0.21954(3) -0.00185(3) 0.02756(13) Uani 1 1 d . . .
O41 O 0.5100(4) -0.1140(2) -0.39311(18) 0.0568(11) Uani 1 1 d . . .
O42 O 0.4466(4) -0.03819(16) -0.27709(17) 0.0333(7) Uani 1 1 d . . .
O43 O 0.2272(4) -0.09252(19) -0.3885(2) 0.0549(10) Uani 1 1 d . . .
O44 O 0.3602(6) -0.16868(17) -0.33015(18) 0.0545(10) Uani 1 1 d . . .
Cl41 Cl 0.38618(12) -0.10314(5) -0.34704(5) 0.0274(2) Uani 1 1 d . . .
O45 O 0.3071(5) 0.1667(4) -0.0808(3) 0.108(2) Uani 1 1 d . . .
O46 O 0.0562(4) 0.0868(2) -0.14166(18) 0.0435(8) Uani 1 1 d . . .
O47 O 0.1307(8) 0.1403(3) -0.0085(2) 0.0907(18) Uani 1 1 d . . .
O48 O 0.0455(6) 0.2143(2) -0.0761(2) 0.0563(10) Uani 1 1 d . . .
Cl45 Cl 0.13549(14) 0.15167(7) -0.07543(6) 0.0389(3) Uani 1 1 d . . .
O49 O 0.7928(7) 0.5369(2) 0.6871(2) 0.0732(13) Uani 1 1 d . . .
O50 O 0.7972(7) 0.46321(19) 0.5617(2) 0.0689(13) Uani 1 1 d . . .
O51 O 1.0066(6) 0.5632(3) 0.6348(4) 0.107(2) Uani 1 1 d . . .
O52 O 0.7267(5) 0.58644(19) 0.59393(19) 0.0501(9) Uani 1 1 d . . .
Cl49 Cl 0.82842(15) 0.53694(6) 0.61820(6) 0.0371(2) Uani 1 1 d . . .
O53 O 0.3512(10) 0.4667(5) 0.7580(3) 0.167(4) Uani 1 1 d . . .
O54 O 0.5669(5) 0.4808(2) 0.8640(2) 0.0580(10) Uani 1 1 d . . .
O55 O 0.3847(6) 0.3708(3) 0.8024(4) 0.123(3) Uani 1 1 d . . .
O56 O 0.2781(6) 0.4747(3) 0.8666(3) 0.0863(15) Uani 1 1 d . . .
Cl53 Cl 0.39767(17) 0.44642(8) 0.82118(7) 0.0520(3) Uani 1 1 d . . .
C61 C 0.7487(6) -0.4052(2) -0.5847(2) 0.0354(10) Uani 1 1 d D . .
C62 C 0.6652(7) -0.4799(2) -0.5982(3) 0.0488(13) Uani 1 1 d D . .
H62A H 0.6617 -0.4836 -0.5496 0.073 Uiso 1 1 calc R . .
H62B H 0.7312 -0.5184 -0.6253 0.073 Uiso 1 1 calc R . .
H62C H 0.5469 -0.4874 -0.6288 0.073 Uiso 1 1 calc R . .
N61 N 0.8112(5) -0.3467(2) -0.5742(2) 0.0349(8) Uani 1 1 d D . .
C63 C 1.3025(6) -0.2927(2) -0.4806(2) 0.0389(11) Uani 1 1 d D . .
C64 C 1.4603(8) -0.3158(3) -0.4447(4) 0.072(2) Uani 1 1 d D . .
H64A H 1.5544 -0.2743 -0.4250 0.108 Uiso 1 1 calc R . .
H64B H 1.4936 -0.3594 -0.4823 0.108 Uiso 1 1 calc R . .
H64C H 1.4379 -0.3290 -0.4029 0.108 Uiso 1 1 calc R . .
N63 N 1.1806(4) -0.27501(19) -0.50848(18) 0.0303(8) Uani 1 1 d D . .
O71 O 0.8689(4) 0.27925(18) 0.04404(19) 0.0424(8) Uani 1 1 d D . .
H71A H 0.900(6) 0.3196(16) 0.0815(18) 0.051 Uiso 1 1 d D . .
H71B H 0.945(5) 0.273(3) 0.019(2) 0.051 Uiso 1 1 d D . .
O72 O 0.5436(6) 0.2940(2) -0.0477(2) 0.0558(10) Uani 1 1 d D . .
H72A H 0.628(4) 0.327(2) -0.033(4) 0.067 Uiso 1 1 d D . .
H72B H 0.455(4) 0.315(2) -0.044(3) 0.067 Uiso 1 1 d D . .
O73 O 0.0448(5) 0.58288(19) 0.83300(19) 0.0470(9) Uani 1 1 d D . .
H73A H 0.000(6) 0.574(3) 0.7872(10) 0.056 Uiso 1 1 d D . .
H73B H 0.120(5) 0.554(2) 0.834(2) 0.056 Uiso 1 1 d D . .
C65 C 0.8654(12) 0.4301(18) 1.0046(13) 0.40(2) Uani 1 1 d D . .
C66 C 1.0600(8) 0.4430(4) 1.0392(4) 0.0682(17) Uani 1 1 d D . .
H66A H 1.0946 0.4962 1.0714 0.102 Uiso 1 1 calc R . .
H66B H 1.1229 0.4287 0.9986 0.102 Uiso 1 1 calc RD . .
H66C H 1.0873 0.4124 1.0699 0.102 Uiso 1 1 calc R . .
N65 N 0.7101(7) 0.4283(3) 0.9858(3) 0.0654(14) Uani 1 1 d D . .
O74 O 1.2679(9) 0.3706(3) 0.9526(3) 0.0978(17) Uani 1 1 d D . .
H74A H 1.309(10) 0.376(3) 0.917(4) 0.117 Uiso 1 1 d D . .
H74B H 1.290(10) 0.328(2) 0.951(4) 0.117 Uiso 1 1 d D . .
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
N1 C1 C2 121.5(4) . .
N1 C1 H1 119.2 . .
C2 C1 H1 119.2 . .
C3 C2 C1 119.2(4) . .
C3 C2 H2 120.4 . .
C1 C2 H2 120.4 . .
C2 C3 C4 119.4(4) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 118.9(4) . .
C5 C4 H4 120.6 . .
C3 C4 H4 120.6 . .
N1 C5 C4 121.6(4) . .
N1 C5 C6 113.7(3) . .
C4 C5 C6 124.7(4) . .
N2 C6 C7 120.1(4) . .
N2 C6 C5 112.7(3) . .
C7 C6 C5 127.1(3) . .
C8 C7 C6 118.9(4) . .
C8 C7 H7 120.5 . .
C6 C7 H7 120.5 . .
C7 C8 C9 120.4(4) . .
C7 C8 H8 119.8 . .
C9 C8 H8 119.8 . .
C10 C9 C8 117.5(4) . .
C10 C9 H9 121.3 . .
C8 C9 H9 121.3 . .
N2 C10 C9 121.7(3) . .
N2 C10 C11 111.9(3) . .
C9 C10 C11 126.4(3) . .
O1 C11 N3 125.4(3) . .
O1 C11 C10 120.3(3) . .
N3 C11 C10 114.3(3) . .
N4 C12 C13 124.0(3) . .
N4 C12 H12 118.0 . .
C13 C12 H12 118.0 . .
C14 C13 C18 119.0(3) . .
C14 C13 C12 115.1(3) . .
C18 C13 C12 125.8(3) . .
C15 C14 C13 121.3(4) . .
C15 C14 H14 119.3 . .
C13 C14 H14 119.3 . .
C14 C15 C16 119.0(4) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 121.3(4) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 120.8(4) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
O2 C18 C17 119.6(3) . .
O2 C18 C13 121.8(3) . .
C17 C18 C13 118.6(3) . .
N21 C21 C22 122.2(4) . .
N21 C21 H21 118.9 . .
C22 C21 H21 118.9 . .
C23 C22 C21 119.2(4) . .
C23 C22 H22 120.4 . .
C21 C22 H22 120.4 . .
C22 C23 C24 119.0(4) . .
C22 C23 H23 120.5 . .
C24 C23 H23 120.5 . .
C23 C24 C25 119.2(4) . .
C23 C24 H24 120.4 . .
C25 C24 H24 120.4 . .
N21 C25 C24 121.4(4) . .
N21 C25 C26 114.8(3) . .
C24 C25 C26 123.8(4) . .
N22 C26 C27 120.4(4) . .
N22 C26 C25 112.4(4) . .
C27 C26 C25 127.2(4) . .
C26 C27 C28 119.0(4) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
C27 C28 C29 120.0(4) . .
C27 C28 H28 120.0 . .
C29 C28 H28 120.0 . .
C30 C29 C28 117.7(4) . .
C30 C29 H29 121.2 . .
C28 C29 H29 121.2 . .
N22 C30 C29 121.8(4) . .
N22 C30 C31 112.6(3) . .
C29 C30 C31 125.6(4) . .
O21 C31 N23 125.7(4) . .
O21 C31 C30 119.9(4) . .
N23 C31 C30 114.3(3) . .
N24 C32 C33 124.1(3) . .
N24 C32 H32 118.0 . .
C33 C32 H32 118.0 . .
C34 C33 C38 119.1(4) . .
C34 C33 C32 115.4(3) . .
C38 C33 C32 125.4(3) . .
C35 C34 C33 122.0(4) . .
C35 C34 H34 119.0 . .
C33 C34 H34 119.0 . .
C34 C35 C36 118.5(4) . .
C34 C35 H35 120.7 . .
C36 C35 H35 120.7 . .
C37 C36 C35 121.1(4) . .
C37 C36 H36 119.5 . .
C35 C36 H36 119.5 . .
C36 C37 C38 121.5(4) . .
C36 C37 H37 119.2 . .
C38 C37 H37 119.2 . .
O22 C38 C37 119.9(3) . .
O22 C38 C33 122.4(3) . .
C37 C38 C33 117.7(3) . .
C1 N1 C5 119.4(3) . .
C1 N1 Cu1 125.8(3) . .
C5 N1 Cu1 114.7(2) . .
C6 N2 C10 121.3(3) . .
C6 N2 Cu1 119.4(3) . .
C10 N2 Cu1 119.2(3) . .
C11 N3 N4 109.6(3) . .
C11 N3 Cu1 115.3(2) . .
N4 N3 Cu1 134.8(2) . .
C12 N4 N3 118.8(3) . .
C12 N4 Cu2 127.7(3) . .
N3 N4 Cu2 113.4(2) . .
C21 N21 C25 119.0(4) . .
C21 N21 Cu4 127.4(3) . .
C25 N21 Cu4 113.6(3) . .
C26 N22 C30 121.0(4) . .
C26 N22 Cu4 119.6(3) . .
C30 N22 Cu4 119.3(3) . .
C31 N23 N24 109.5(3) . .
C31 N23 Cu4 114.3(2) . .
N24 N23 Cu4 136.1(2) . .
C32 N24 N23 119.1(3) . .
C32 N24 Cu3 127.9(3) . .
N23 N24 Cu3 113.0(2) . .
C11 O1 Cu2 110.0(2) . .
C18 O2 Cu2 127.2(2) . .
C18 O2 Cu3 132.8(2) . .
Cu2 O2 Cu3 99.45(11) . .
C31 O21 Cu3 109.4(2) . .
C38 O22 Cu3 126.3(2) . .
C38 O22 Cu2 132.5(2) . .
Cu3 O22 Cu2 98.68(11) . .
N2 Cu1 N1 79.53(13) . .
N2 Cu1 N3 79.14(12) . .
N1 Cu1 N3 158.60(13) . .
N2 Cu1 N63 138.50(14) . .
N1 Cu1 N63 93.26(13) . .
N3 Cu1 N63 101.52(13) . .
N2 Cu1 N61 127.82(14) . .
N1 Cu1 N61 95.39(14) . .
N3 Cu1 N61 99.05(13) . .
N63 Cu1 N61 93.37(15) . .
O2 Cu2 N4 93.43(12) . .
O2 Cu2 O1 172.42(11) . .
N4 Cu2 O1 81.60(12) . .
O2 Cu2 O22 80.42(10) . .
N4 Cu2 O22 172.66(12) . .
O1 Cu2 O22 104.09(11) . .
O2 Cu2 O41 88.57(12) . .
N4 Cu2 O41 91.55(14) . .
O1 Cu2 O41 97.26(12) . .
O22 Cu2 O41 92.31(12) . .
O2 Cu2 Cu3 40.76(7) . .
N4 Cu2 Cu3 134.02(9) . .
O1 Cu2 Cu3 144.36(8) . .
O22 Cu2 Cu3 40.34(7) . .
O41 Cu2 Cu3 84.85(8) . .
N24 Cu3 O22 93.24(12) . .
N24 Cu3 O21 82.08(12) . .
O22 Cu3 O21 175.04(11) . .
N24 Cu3 O2 173.18(12) . .
O22 Cu3 O2 80.10(10) . .
O21 Cu3 O2 104.63(11) . .
N24 Cu3 Cu2 133.79(9) . .
O22 Cu3 Cu2 40.98(7) . .
O21 Cu3 Cu2 143.41(8) . .
O2 Cu3 Cu2 39.79(7) . .
N22 Cu4 O72 174.55(17) . .
N22 Cu4 N21 79.63(14) . .
O72 Cu4 N21 98.05(14) . .
N22 Cu4 N23 79.12(13) . .
O72 Cu4 N23 102.61(13) . .
N21 Cu4 N23 158.01(14) . .
N22 Cu4 O71 97.60(14) . .
O72 Cu4 O71 87.47(17) . .
N21 Cu4 O71 94.36(13) . .
N23 Cu4 O71 93.99(12) . .
Cl41 O41 Cu2 131.71(19) . .
O43 Cl41 O44 109.1(2) . .
O43 Cl41 O41 108.5(2) . .
O44 Cl41 O41 109.2(2) . .
O43 Cl41 O42 109.92(19) . .
O44 Cl41 O42 109.67(19) . .
O41 Cl41 O42 110.49(19) . .
O47 Cl45 O45 111.9(3) . .
O47 Cl45 O48 108.6(2) . .
O45 Cl45 O48 108.6(3) . .
O47 Cl45 O46 111.7(3) . .
O45 Cl45 O46 106.7(2) . .
O48 Cl45 O46 109.2(2) . .
O51 Cl49 O52 110.1(3) . .
O51 Cl49 O50 108.7(3) . .
O52 Cl49 O50 111.3(2) . .
O51 Cl49 O49 106.4(4) . .
O52 Cl49 O49 109.2(2) . .
O50 Cl49 O49 111.0(3) . .
O55 Cl53 O53 113.0(5) . .
O55 Cl53 O56 107.6(4) . .
O53 Cl53 O56 106.1(5) . .
O55 Cl53 O54 110.7(3) . .
O53 Cl53 O54 110.6(3) . .
O56 Cl53 O54 108.5(3) . .
N61 C61 C62 178.9(5) . .
C61 C62 H62A 109.5 . .
C61 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C61 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
C61 N61 Cu1 165.9(4) . .
N63 C63 C64 179.9(6) . .
C63 C64 H64A 109.5 . .
C63 C64 H64B 109.5 . .
H64A C64 H64B 109.5 . .
C63 C64 H64C 109.5 . .
H64A C64 H64C 109.5 . .
H64B C64 H64C 109.5 . .
C63 N63 Cu1 172.4(3) . .
Cu4 O71 H71A 126(3) . .
Cu4 O71 H71B 124(3) . .
H71A O71 H71B 107.8(17) . .
Cu4 O72 H72A 110(4) . .
Cu4 O72 H72B 122(4) . .
H72A O72 H72B 107.7(18) . .
H73A O73 H73B 106.9(17) . .
N65 C65 C66 171(2) . .
C65 C66 H66A 109.5 . .
C65 C66 H66B 109.5 . .
H66A C66 H66B 109.5 . .
C65 C66 H66C 109.5 . .
H66A C66 H66C 109.5 . .
H66B C66 H66C 109.5 . .
H74A O74 H74B 104.8(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.339(5) .
C1 C2 1.391(6) .
C1 H1 0.9500 .
C2 C3 1.376(6) .
C2 H2 0.9500 .
C3 C4 1.388(6) .
C3 H3 0.9500 .
C4 C5 1.383(5) .
C4 H4 0.9500 .
C5 N1 1.357(5) .
C5 C6 1.478(5) .
C6 N2 1.336(5) .
C6 C7 1.392(6) .
C7 C8 1.380(6) .
C7 H7 0.9500 .
C8 C9 1.394(5) .
C8 H8 0.9500 .
C9 C10 1.383(5) .
C9 H9 0.9500 .
C10 N2 1.336(5) .
C10 C11 1.487(5) .
C11 O1 1.270(4) .
C11 N3 1.318(5) .
C12 N4 1.278(5) .
C12 C13 1.442(5) .
C12 H12 0.9500 .
C13 C14 1.418(5) .
C13 C18 1.420(5) .
C14 C15 1.373(6) .
C14 H14 0.9500 .
C15 C16 1.394(6) .
C15 H15 0.9500 .
C16 C17 1.383(6) .
C16 H16 0.9500 .
C17 C18 1.397(5) .
C17 H17 0.9500 .
C18 O2 1.355(4) .
C21 N21 1.334(5) .
C21 C22 1.389(6) .
C21 H21 0.9500 .
C22 C23 1.373(7) .
C22 H22 0.9500 .
C23 C24 1.386(6) .
C23 H23 0.9500 .
C24 C25 1.390(5) .
C24 H24 0.9500 .
C25 N21 1.350(5) .
C25 C26 1.481(6) .
C26 N22 1.336(5) .
C26 C27 1.384(6) .
C27 C28 1.384(6) .
C27 H27 0.9500 .
C28 C29 1.393(6) .
C28 H28 0.9500 .
C29 C30 1.378(6) .
C29 H29 0.9500 .
C30 N22 1.336(5) .
C30 C31 1.491(5) .
C31 O21 1.270(5) .
C31 N23 1.325(5) .
C32 N24 1.279(5) .
C32 C33 1.446(5) .
C32 H32 0.9500 .
C33 C34 1.409(5) .
C33 C38 1.419(5) .
C34 C35 1.376(6) .
C34 H34 0.9500 .
C35 C36 1.389(6) .
C35 H35 0.9500 .
C36 C37 1.380(6) .
C36 H36 0.9500 .
C37 C38 1.404(5) .
C37 H37 0.9500 .
C38 O22 1.356(4) .
N1 Cu1 2.029(3) .
N2 Cu1 1.936(3) .
N3 N4 1.394(4) .
N3 Cu1 2.030(3) .
N4 Cu2 1.938(3) .
N21 Cu4 2.054(3) .
N22 Cu4 1.935(3) .
N23 N24 1.400(4) .
N23 Cu4 2.067(3) .
N24 Cu3 1.935(3) .
O1 Cu2 1.944(3) .
O2 Cu2 1.929(2) .
O2 Cu3 1.968(2) .
O21 Cu3 1.947(3) .
O22 Cu3 1.946(2) .
O22 Cu2 1.972(2) .
Cu1 N63 2.034(3) .
Cu1 N61 2.098(4) .
Cu2 O41 2.390(3) .
Cu2 Cu3 2.9726(6) .
Cu4 O72 1.961(3) .
Cu4 O71 2.247(3) .
O41 Cl41 1.431(3) .
O42 Cl41 1.450(3) .
O43 Cl41 1.420(3) .
O44 Cl41 1.431(3) .
O45 Cl45 1.414(4) .
O46 Cl45 1.436(4) .
O47 Cl45 1.402(4) .
O48 Cl45 1.429(4) .
O49 Cl49 1.424(4) .
O50 Cl49 1.420(3) .
O51 Cl49 1.416(5) .
O52 Cl49 1.420(3) .
O53 Cl53 1.405(6) .
O54 Cl53 1.421(4) .
O55 Cl53 1.361(5) .
O56 Cl53 1.416(4) .
C61 N61 1.141(5) .
C61 C62 1.468(5) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 N63 1.138(5) .
C63 C64 1.474(6) .
C64 H64A 0.9800 .
C64 H64B 0.9800 .
C64 H64C 0.9800 .
O71 H71A 0.836(10) .
O71 H71B 0.835(10) .
O72 H72A 0.838(10) .
O72 H72B 0.833(10) .
O73 H73A 0.841(10) .
O73 H73B 0.840(10) .
C65 N65 1.209(8) .
C65 C66 1.528(8) .
C66 H66A 0.9800 .
C66 H66B 0.9800 .
C66 H66C 0.9800 .
O74 H74A 0.856(10) .
O74 H74B 0.848(10) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O71 H71A O73 0.836(10) 1.965(11) 2.799(4) 175(5) 2_666
O71 H71B O48 0.835(10) 2.12(2) 2.885(5) 153(4) 1_655
O72 H72A N65 0.838(10) 1.91(3) 2.651(7) 148(5) 1_554
O72 H72B O74 0.833(10) 1.863(17) 2.688(7) 170(6) 1_454
O73 H73A O49 0.841(10) 2.15(3) 2.932(6) 155(5) 1_455
O73 H73B O56 0.840(10) 2.195(19) 2.999(6) 160(5) .
O74 H74B O72 0.848(10) 2.13(6) 2.688(7) 123(6) 1_656
