#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210397.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_7210397
loop_
_publ_author_name
'McDonald, Cecelia'
'Whyte, Teresa'
'Taylor, Stephanie M.'
'Sanz, Sergio'
'Brechin, Euan K.'
'Gaynor, Declan'
'Jones, Leigh F.'
_publ_section_title
;
 Progressive decoration of pentanuclear Cu(ii) 12-metallacrown-4 nodes
 towards targeted 1- and 2D extended networks
;
_journal_issue                   34
_journal_name_full               CrystEngComm
_journal_page_first              6672
_journal_paper_doi               10.1039/c3ce40859k
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C32 H40 Cl2 Cu5 N8 O21'
_chemical_formula_weight         1261.32
_chemical_name_common            '[Cu5]'
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                110.321(3)
_cell_angle_beta                 96.075(3)
_cell_angle_gamma                96.316(2)
_cell_formula_units_Z            2
_cell_length_a                   11.0640(3)
_cell_length_b                   12.2750(4)
_cell_length_c                   17.2399(6)
_cell_measurement_reflns_used    8283
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.8605
_cell_volume                     2156.10(13)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
;
_computing_molecular_graphics
;
 ORTEX, McArdle, P. (1995) J.Appl.Cryst.,28,65-65
;
_computing_publication_material
;
 Ciftab, G.M. Sheldrick, G.M. (2008) Acta Crystallogr.,D64,112-122
;
_computing_structure_refinement
;
 SHELXL-97/2, G.M. Sheldrick, G.M. (2008) Acta Crystallogr.,D64,112-122
;
_computing_structure_solution
;
 SHELXS-97, Sheldrick, G.M. (2008) Acta Crystallogr.,D64,112-122
;
_diffrn_ambient_temperature      150.0
_diffrn_detector_area_resol_mean 16.1048
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -17.00   58.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2653   37.0000   30.0000 75
  
  2 omega  -58.00  -32.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.2653  179.0000  150.0000 26
  
  3 omega   -1.00   91.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7028   77.0000  -90.0000 92
  
  4 omega  -41.00   53.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7028  -77.0000  150.0000 94
  
  5 omega    1.00   33.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7028   83.0000    4.0000 32
  
  6 omega   13.00   84.00   1.0000   40.0000
omega____ theta____ kappa____ phi______ frames
    -       22.7028   77.0000   60.0000 71
  
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0348869000
_diffrn_orient_matrix_UB_12      -0.0429343000
_diffrn_orient_matrix_UB_21      -0.0510412000
_diffrn_orient_matrix_UB_22      -0.0269626000
_diffrn_orient_matrix_UB_23      -0.0323203000
_diffrn_orient_matrix_UB_31      0.0209707000
_diffrn_orient_matrix_UB_32      0.0363739000
_diffrn_orient_matrix_UB_33      -0.0216147000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17735
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.87
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95013
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             1270
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     614
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0322
_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)+(0.0319P)²+2.2190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0742
_refine_ls_wR_factor_ref         0.0795
_reflns_number_gt                6482
_reflns_number_total             7876
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40859k.txt
_cod_data_source_block           tw19a2
_cod_original_cell_volume        2156.10(12)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210397
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
Cu1 Cu 1.0000 0.5000 0.5000 0.01357(14) Uani 1 2 d S . .
Cu2 Cu 0.89563(4) 0.22818(3) 0.47163(2) 0.01388(10) Uani 1 1 d . . .
Cu3 Cu 1.08781(4) 0.41157(4) 0.31518(2) 0.01379(10) Uani 1 1 d . . .
Cu4 Cu 0.5000 0.0000 0.0000 0.01340(14) Uani 1 2 d S . .
Cu5 Cu 0.53564(4) 0.03042(4) 0.19700(2) 0.01499(11) Uani 1 1 d . . .
Cu6 Cu 0.66406(4) 0.25537(3) 0.04758(2) 0.01336(10) Uani 1 1 d . . .
Cl1 Cl 0.25431(8) 0.10762(8) 0.44326(5) 0.01847(19) Uani 1 1 d . . .
Cl2 Cl 0.63566(9) -0.28584(8) -0.08899(5) 0.0199(2) Uani 1 1 d . . .
O1 O 1.0123(2) 0.2450(2) 0.25436(13) 0.0160(5) Uani 1 1 d . . .
O2 O 1.0255(2) 0.3783(2) 0.40433(14) 0.0187(6) Uani 1 1 d . . .
O3 O 1.1223(2) 0.7764(2) 0.41955(14) 0.0173(5) Uani 1 1 d . . .
O4 O 1.1124(2) 0.60646(19) 0.47148(13) 0.0144(5) Uani 1 1 d . . .
O5 O 1.2761(2) 0.3536(2) 0.34793(16) 0.0253(6) Uani 1 1 d . . .
H5 H 1.2761 0.2712 0.3311 0.030 Uiso 1 1 calc R . .
O6 O 0.6886(2) 0.1697(2) 0.41562(14) 0.0193(6) Uani 1 1 d . . .
H6 H 0.6581 0.1150 0.3607 0.023 Uiso 1 1 calc R . .
O7 O 0.4033(2) -0.10576(19) 0.03556(13) 0.0152(5) Uani 1 1 d . . .
O8 O 0.3434(2) -0.3008(2) 0.05000(14) 0.0171(5) Uani 1 1 d . . .
O9 O 0.6298(2) 0.1860(2) 0.26401(13) 0.0159(5) Uani 1 1 d . . .
O10 O 0.5941(2) 0.07362(19) 0.10947(13) 0.0154(5) Uani 1 1 d . . .
O11 O 0.3494(3) 0.1158(2) 0.22607(16) 0.0269(6) Uani 1 1 d . . .
H11A H 0.3552 0.1918 0.2678 0.032 Uiso 1 1 calc R . .
O12 O 0.3066(3) 0.2271(2) 0.45946(17) 0.0307(7) Uani 1 1 d . . .
O13 O 0.3492(3) 0.0383(3) 0.44300(19) 0.0367(7) Uani 1 1 d . . .
O14 O 0.1815(3) 0.1065(2) 0.50798(16) 0.0279(6) Uani 1 1 d . . .
O15 O 0.1745(3) 0.0612(3) 0.36408(16) 0.0381(8) Uani 1 1 d . . .
O16 O 0.5277(3) -0.3449(3) -0.07235(18) 0.0336(7) Uani 1 1 d . . .
O17 O 0.6449(3) -0.1607(2) -0.04916(15) 0.0280(7) Uani 1 1 d . . .
O18 O 0.7431(3) -0.3232(3) -0.05780(17) 0.0308(7) Uani 1 1 d . . .
O19 O 0.6289(3) -0.3168(2) -0.17833(15) 0.0282(7) Uani 1 1 d . . .
O20 O 0.9778(3) 0.2546(2) 0.09989(15) 0.0235(6) Uiso 1 1 d . . .
H20A H 0.9946 0.2361 0.1419 0.028 Uiso 1 1 calc R . .
N1 N 0.9177(3) 0.0625(2) 0.41392(16) 0.0144(6) Uani 1 1 d . . .
H1A H 1.0000 0.0576 0.4228 0.017 Uiso 1 1 calc R . .
H1B H 0.8769 0.0166 0.4383 0.017 Uiso 1 1 calc R . .
N2 N 0.9630(3) 0.2644(2) 0.38235(17) 0.0150(6) Uani 1 1 d . . .
N3 N 1.1534(3) 0.4519(2) 0.22432(17) 0.0162(6) Uani 1 1 d . . .
H3A H 1.2379 0.4603 0.2349 0.019 Uiso 1 1 calc R . .
H3B H 1.1278 0.3883 0.1753 0.019 Uiso 1 1 calc R . .
N4 N 1.1179(3) 0.5787(2) 0.38507(16) 0.0140(6) Uani 1 1 d . . .
N5 N 0.4940(3) -0.0278(2) 0.28678(17) 0.0198(7) Uani 1 1 d . . .
H5A H 0.5525 0.0116 0.3332 0.024 Uiso 1 1 calc R . .
H5B H 0.4202 -0.0050 0.3004 0.024 Uiso 1 1 calc R . .
N6 N 0.4426(3) -0.1130(2) 0.11424(16) 0.0152(6) Uani 1 1 d . . .
N7 N 0.7789(3) 0.3928(3) 0.12669(17) 0.0172(6) Uani 1 1 d . . .
H7A H 0.8570 0.3750 0.1220 0.021 Uiso 1 1 calc R . .
H7B H 0.7728 0.4536 0.1076 0.021 Uiso 1 1 calc R . .
N8 N 0.6508(3) 0.1904(2) 0.13538(17) 0.0141(6) Uani 1 1 d . . .
C1 C 0.8744(3) 0.0130(3) 0.3239(2) 0.0148(7) Uani 1 1 d . . .
C2 C 0.8086(3) -0.0997(3) 0.2900(2) 0.0184(8) Uani 1 1 d . . .
H2 H 0.7923 -0.1422 0.3255 0.022 Uiso 1 1 calc R . .
C3 C 0.7664(4) -0.1515(3) 0.2048(2) 0.0222(8) Uani 1 1 d . . .
H3 H 0.7198 -0.2283 0.1822 0.027 Uiso 1 1 calc R . .
C4 C 0.7923(4) -0.0908(3) 0.1528(2) 0.0224(9) Uani 1 1 d . . .
H4 H 0.7650 -0.1262 0.0942 0.027 Uiso 1 1 calc R . .
C5 C 0.8579(3) 0.0212(3) 0.1866(2) 0.0194(8) Uani 1 1 d . . .
H1 H 0.8755 0.0622 0.1504 0.023 Uiso 1 1 calc R . .
C6 C 0.8996(3) 0.0768(3) 0.2726(2) 0.0144(7) Uani 1 1 d . . .
C7 C 0.9626(3) 0.2006(3) 0.30392(19) 0.0140(7) Uani 1 1 d . . .
C8 C 1.1225(3) 0.5552(3) 0.2095(2) 0.0143(7) Uani 1 1 d . . .
C9 C 1.1004(3) 0.5501(3) 0.1279(2) 0.0187(8) Uani 1 1 d . . .
H9 H 1.1046 0.4792 0.0832 0.022 Uiso 1 1 calc R . .
C10 C 1.0719(4) 0.6475(3) 0.1103(2) 0.0241(9) Uani 1 1 d . . .
H10 H 1.0547 0.6423 0.0538 0.029 Uiso 1 1 calc R . .
C11 C 1.0688(4) 0.7510(3) 0.1743(2) 0.0235(9) Uani 1 1 d . . .
H11 H 1.0513 0.8182 0.1625 0.028 Uiso 1 1 calc R . .
C12 C 1.0912(3) 0.7570(3) 0.2566(2) 0.0186(8) Uani 1 1 d . . .
H12 H 1.0898 0.8293 0.3007 0.022 Uiso 1 1 calc R . .
C13 C 1.1158(3) 0.6601(3) 0.2763(2) 0.0139(7) Uani 1 1 d . . .
C14 C 1.1218(3) 0.6726(3) 0.3655(2) 0.0147(7) Uani 1 1 d . . .
C15 C 1.3887(4) 0.4257(4) 0.3893(3) 0.0408(11) Uani 1 1 d . . .
H15A H 1.3923 0.5004 0.3801 0.061 Uiso 1 1 calc R . .
H15B H 1.4567 0.3861 0.3671 0.061 Uiso 1 1 calc R . .
H15C H 1.3956 0.4409 0.4494 0.061 Uiso 1 1 calc R . .
C16 C 0.6132(4) 0.2271(4) 0.4747(2) 0.0315(10) Uani 1 1 d . . .
H16A H 0.6132 0.1933 0.5185 0.047 Uiso 1 1 calc R . .
H16B H 0.5288 0.2161 0.4461 0.047 Uiso 1 1 calc R . .
H16C H 0.6457 0.3114 0.5001 0.047 Uiso 1 1 calc R . .
C17 C 0.4839(3) -0.1521(3) 0.2731(2) 0.0145(7) Uani 1 1 d . . .
C18 C 0.5216(3) -0.1837(3) 0.3402(2) 0.0175(8) Uani 1 1 d . . .
H18 H 0.5498 -0.1240 0.3936 0.021 Uiso 1 1 calc R . .
C19 C 0.5191(4) -0.3002(3) 0.3313(2) 0.0211(8) Uani 1 1 d . . .
H19 H 0.5467 -0.3205 0.3778 0.025 Uiso 1 1 calc R . .
C20 C 0.4758(4) -0.3874(3) 0.2534(2) 0.0248(9) Uani 1 1 d . . .
H20 H 0.4740 -0.4679 0.2462 0.030 Uiso 1 1 calc R . .
C21 C 0.4355(4) -0.3564(3) 0.1865(2) 0.0225(9) Uani 1 1 d . . .
H21 H 0.4037 -0.4168 0.1340 0.027 Uiso 1 1 calc R . .
C22 C 0.4401(3) -0.2398(3) 0.1937(2) 0.0155(7) Uani 1 1 d . . .
C23 C 0.4051(3) -0.2168(3) 0.1153(2) 0.0133(7) Uani 1 1 d . . .
C24 C 0.7709(3) 0.4390(3) 0.2156(2) 0.0149(7) Uani 1 1 d . . .
C25 C 0.8141(3) 0.5580(3) 0.2595(2) 0.0192(8) Uani 1 1 d . . .
H25 H 0.8443 0.6057 0.2304 0.023 Uiso 1 1 calc R . .
C26 C 0.8138(3) 0.6080(3) 0.3447(2) 0.0205(8) Uani 1 1 d . . .
H26 H 0.8435 0.6894 0.3738 0.025 Uiso 1 1 calc R . .
C27 C 0.7703(3) 0.5390(3) 0.3873(2) 0.0196(8) Uani 1 1 d . . .
H27 H 0.7709 0.5723 0.4460 0.023 Uiso 1 1 calc R . .
C28 C 0.7257(3) 0.4209(3) 0.3437(2) 0.0172(8) Uani 1 1 d . . .
H28 H 0.6954 0.3742 0.3735 0.021 Uiso 1 1 calc R . .
C29 C 0.7237(3) 0.3682(3) 0.2575(2) 0.0139(7) Uani 1 1 d . . .
C30 C 0.6667(3) 0.2420(3) 0.2171(2) 0.0136(7) Uani 1 1 d . . .
C31 C 0.2321(4) 0.0535(4) 0.1815(3) 0.0318(10) Uani 1 1 d . . .
H31A H 0.2299 0.0396 0.1218 0.048 Uiso 1 1 calc R . .
H31B H 0.1681 0.1001 0.2028 0.048 Uiso 1 1 calc R . .
H31C H 0.2174 -0.0220 0.1892 0.048 Uiso 1 1 calc R . .
C32 C 0.9789(4) 0.1569(4) 0.0260(3) 0.0376(11) Uiso 1 1 d . . .
H32A H 0.9842 0.1837 -0.0210 0.056 Uiso 1 1 calc R . .
H32B H 0.9032 0.1007 0.0143 0.056 Uiso 1 1 calc R . .
H32C H 1.0502 0.1188 0.0336 0.056 Uiso 1 1 calc R . .
O21A O 0.6537(8) 0.5631(7) 0.0667(5) 0.023(2) Uiso 0.33 1 d P A 2
O21B O 0.7026(12) 0.5492(9) 0.0497(6) 0.026(2) Uiso 0.33 1 d P B 1
O21C O 0.7491(11) 0.5640(10) 0.0578(7) 0.039(3) Uiso 0.33 1 d P . .
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
O2 Cu1 O2 180.00(15) . 2_766
O2 Cu1 O4 88.42(9) . .
O2 Cu1 O4 91.58(9) 2_766 .
O2 Cu1 O4 91.58(9) . 2_766
O2 Cu1 O4 88.42(9) 2_766 2_766
O4 Cu1 O4 179.998(1) . 2_766
O3 Cu2 O4 81.95(9) 2_766 2_766
O3 Cu2 N2 161.48(12) 2_766 .
O4 Cu2 N2 89.90(10) 2_766 .
O3 Cu2 N1 99.15(10) 2_766 .
O4 Cu2 N1 175.59(11) 2_766 .
N2 Cu2 N1 87.81(11) . .
O3 Cu2 O6 95.95(10) 2_766 .
O4 Cu2 O6 96.91(9) 2_766 .
N2 Cu2 O6 101.54(11) . .
N1 Cu2 O6 87.24(10) . .
O2 Cu3 N4 88.99(10) . .
O2 Cu3 O1 80.69(9) . .
N4 Cu3 O1 164.19(11) . .
O2 Cu3 N3 178.11(11) . .
N4 Cu3 N3 89.13(11) . .
O1 Cu3 N3 101.12(10) . .
O2 Cu3 O5 90.97(10) . .
N4 Cu3 O5 101.56(11) . .
O1 Cu3 O5 90.63(10) . .
N3 Cu3 O5 89.54(11) . .
O7 Cu4 O7 180.0 2_655 .
O7 Cu4 O10 88.89(9) 2_655 .
O7 Cu4 O10 91.11(9) . .
O7 Cu4 O10 91.11(9) 2_655 2_655
O7 Cu4 O10 88.89(9) . 2_655
O10 Cu4 O10 180.0 . 2_655
O10 Cu5 N6 89.80(10) . .
O10 Cu5 O9 80.46(9) . .
N6 Cu5 O9 169.62(10) . .
O10 Cu5 N5 171.93(12) . .
N6 Cu5 N5 89.33(12) . .
O9 Cu5 N5 100.82(11) . .
O10 Cu5 O11 107.41(10) . .
N6 Cu5 O11 91.81(11) . .
O9 Cu5 O11 87.71(10) . .
N5 Cu5 O11 80.64(11) . .
O7 Cu6 O8 81.66(9) 2_655 2_655
O7 Cu6 N8 90.38(10) 2_655 .
O8 Cu6 N8 171.15(11) 2_655 .
O7 Cu6 N7 163.30(12) 2_655 .
O8 Cu6 N7 98.43(11) 2_655 .
N8 Cu6 N7 90.31(12) . .
O13 Cl1 O12 110.13(18) . .
O13 Cl1 O15 110.24(18) . .
O12 Cl1 O15 109.55(18) . .
O13 Cl1 O14 110.13(17) . .
O12 Cl1 O14 108.44(16) . .
O15 Cl1 O14 108.32(18) . .
O17 Cl2 O16 110.66(17) . .
O17 Cl2 O18 109.19(17) . .
O16 Cl2 O18 109.36(17) . .
O17 Cl2 O19 109.69(16) . .
O16 Cl2 O19 109.01(18) . .
O18 Cl2 O19 108.90(16) . .
C7 O1 Cu3 111.1(2) . .
N2 O2 Cu1 120.90(18) . .
N2 O2 Cu3 114.71(17) . .
Cu1 O2 Cu3 120.86(12) . .
C14 O3 Cu2 111.5(2) . 2_766
N4 O4 Cu1 116.47(18) . .
N4 O4 Cu2 111.98(17) . 2_766
Cu1 O4 Cu2 114.71(11) . 2_766
C15 O5 Cu3 128.0(3) . .
C15 O5 H5 116.0 . .
Cu3 O5 H5 116.0 . .
C16 O6 Cu2 111.0(2) . .
C16 O6 H6 124.5 . .
Cu2 O6 H6 124.5 . .
N6 O7 Cu4 118.70(19) . .
N6 O7 Cu6 112.49(18) . 2_655
Cu4 O7 Cu6 116.50(11) . 2_655
C23 O8 Cu6 110.8(2) . 2_655
C30 O9 Cu5 111.6(2) . .
N8 O10 Cu4 119.45(17) . .
N8 O10 Cu5 114.13(17) . .
Cu4 O10 Cu5 116.94(12) . .
C31 O11 Cu5 120.9(2) . .
C31 O11 H11A 119.5 . .
Cu5 O11 H11A 119.5 . .
C32 O20 H20A 109.5 . .
C1 N1 Cu2 115.7(2) . .
C1 N1 H1A 108.4 . .
Cu2 N1 H1A 108.4 . .
C1 N1 H1B 108.4 . .
Cu2 N1 H1B 108.4 . .
H1A N1 H1B 107.4 . .
C7 N2 O2 112.4(3) . .
C7 N2 Cu2 131.8(2) . .
O2 N2 Cu2 115.81(18) . .
C8 N3 Cu3 119.1(2) . .
C8 N3 H3A 107.6 . .
Cu3 N3 H3A 107.6 . .
C8 N3 H3B 107.6 . .
Cu3 N3 H3B 107.6 . .
H3A N3 H3B 107.0 . .
C14 N4 O4 111.3(2) . .
C14 N4 Cu3 131.3(2) . .
O4 N4 Cu3 116.28(19) . .
C17 N5 Cu5 120.3(2) . .
C17 N5 H5A 107.2 . .
Cu5 N5 H5A 107.2 . .
C17 N5 H5B 107.2 . .
Cu5 N5 H5B 107.2 . .
H5A N5 H5B 106.9 . .
C23 N6 O7 111.5(3) . .
C23 N6 Cu5 133.6(2) . .
O7 N6 Cu5 114.95(19) . .
C24 N7 Cu6 121.8(2) . .
C24 N7 H7A 106.9 . .
Cu6 N7 H7A 106.9 . .
C24 N7 H7B 106.9 . .
Cu6 N7 H7B 106.9 . .
H7A N7 H7B 106.7 . .
C30 N8 O10 111.7(3) . .
C30 N8 Cu6 130.9(2) . .
O10 N8 Cu6 116.26(18) . .
C2 C1 C6 120.4(3) . .
C2 C1 N1 118.3(3) . .
C6 C1 N1 121.3(3) . .
C1 C2 C3 120.8(3) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C4 C3 C2 119.7(3) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C5 C4 C3 119.5(3) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 122.1(3) . .
C4 C5 H1 118.9 . .
C6 C5 H1 118.9 . .
C5 C6 C1 117.5(3) . .
C5 C6 C7 118.2(3) . .
C1 C6 C7 124.2(3) . .
O1 C7 N2 121.1(3) . .
O1 C7 C6 121.1(3) . .
N2 C7 C6 117.8(3) . .
C9 C8 C13 119.9(3) . .
C9 C8 N3 118.5(3) . .
C13 C8 N3 121.6(3) . .
C8 C9 C10 120.8(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C11 C10 C9 120.0(3) . .
C11 C10 H10 120.0 . .
C9 C10 H10 120.0 . .
C10 C11 C12 119.6(3) . .
C10 C11 H11 120.2 . .
C12 C11 H11 120.2 . .
C11 C12 C13 121.9(3) . .
C11 C12 H12 119.1 . .
C13 C12 H12 119.1 . .
C12 C13 C8 117.7(3) . .
C12 C13 C14 116.8(3) . .
C8 C13 C14 125.2(3) . .
O3 C14 N4 123.0(3) . .
O3 C14 C13 117.4(3) . .
N4 C14 C13 119.3(3) . .
O5 C15 H15A 109.5 . .
O5 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O5 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O6 C16 H16A 109.5 . .
O6 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O6 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C18 C17 C22 119.9(3) . .
C18 C17 N5 118.0(3) . .
C22 C17 N5 122.0(3) . .
C19 C18 C17 121.4(3) . .
C19 C18 H18 119.3 . .
C17 C18 H18 119.3 . .
C18 C19 C20 119.2(3) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
C21 C20 C19 119.7(3) . .
C21 C20 H20 120.2 . .
C19 C20 H20 120.2 . .
C20 C21 C22 122.0(3) . .
C20 C21 H21 119.0 . .
C22 C21 H21 119.0 . .
C21 C22 C17 117.8(3) . .
C21 C22 C23 117.3(3) . .
C17 C22 C23 124.9(3) . .
O8 C23 N6 122.0(3) . .
O8 C23 C22 119.6(3) . .
N6 C23 C22 118.4(3) . .
C25 C24 C29 120.0(3) . .
C25 C24 N7 117.4(3) . .
C29 C24 N7 122.6(3) . .
C26 C25 C24 121.1(3) . .
C26 C25 H25 119.4 . .
C24 C25 H25 119.4 . .
C27 C26 C25 119.6(3) . .
C27 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
C26 C27 C28 119.5(3) . .
C26 C27 H27 120.3 . .
C28 C27 H27 120.3 . .
C27 C28 C29 122.2(3) . .
C27 C28 H28 118.9 . .
C29 C28 H28 118.9 . .
C28 C29 C24 117.6(3) . .
C28 C29 C30 117.0(3) . .
C24 C29 C30 125.3(3) . .
O9 C30 N8 121.0(3) . .
O9 C30 C29 118.8(3) . .
N8 C30 C29 120.2(3) . .
O11 C31 H31A 109.5 . .
O11 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O11 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
O20 C32 H32A 109.5 . .
O20 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
O20 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.874(2) .
Cu1 O2 1.874(2) 2_766
Cu1 O4 1.927(2) .
Cu1 O4 1.927(2) 2_766
Cu2 O3 1.926(2) 2_766
Cu2 O4 1.940(2) 2_766
Cu2 N2 1.941(3) .
Cu2 N1 1.985(3) .
Cu2 O6 2.320(3) .
Cu3 O2 1.898(2) .
Cu3 N4 1.954(3) .
Cu3 O1 1.982(2) .
Cu3 N3 1.981(3) .
Cu3 O5 2.350(3) .
Cu4 O7 1.895(2) 2_655
Cu4 O7 1.895(2) .
Cu4 O10 1.912(2) .
Cu4 O10 1.912(2) 2_655
Cu5 O10 1.914(2) .
Cu5 N6 1.934(3) .
Cu5 O9 1.961(2) .
Cu5 N5 1.992(3) .
Cu5 O11 2.433(3) .
Cu6 O7 1.904(2) 2_655
Cu6 O8 1.944(2) 2_655
Cu6 N8 1.952(3) .
Cu6 N7 1.971(3) .
Cl1 O13 1.422(3) .
Cl1 O12 1.435(3) .
Cl1 O15 1.436(3) .
Cl1 O14 1.447(3) .
Cl2 O17 1.435(3) .
Cl2 O16 1.435(3) .
Cl2 O18 1.438(3) .
Cl2 O19 1.444(3) .
O1 C7 1.299(4) .
O2 N2 1.393(4) .
O3 C14 1.289(4) .
O3 Cu2 1.926(2) 2_766
O4 N4 1.418(3) .
O4 Cu2 1.940(2) 2_766
O5 C15 1.405(5) .
O5 H5 0.9500 .
O6 C16 1.429(4) .
O6 H6 0.9500 .
O7 N6 1.415(3) .
O7 Cu6 1.904(2) 2_655
O8 C23 1.294(4) .
O8 Cu6 1.944(2) 2_655
O9 C30 1.299(4) .
O10 N8 1.395(3) .
O11 C31 1.422(5) .
O11 H11A 0.9500 .
O20 C32 1.417(5) .
O20 H20A 0.8400 .
N1 C1 1.459(4) .
N1 H1A 0.9200 .
N1 H1B 0.9200 .
N2 C7 1.306(4) .
N3 C8 1.446(4) .
N3 H3A 0.9200 .
N3 H3B 0.9200 .
N4 C14 1.307(4) .
N5 C17 1.450(4) .
N5 H5A 0.9200 .
N5 H5B 0.9200 .
N6 C23 1.303(4) .
N7 C24 1.454(4) .
N7 H7A 0.9200 .
N7 H7B 0.9200 .
N8 C30 1.311(4) .
C1 C2 1.383(5) .
C1 C6 1.399(5) .
C2 C3 1.386(5) .
C2 H2 0.9500 .
C3 C4 1.383(5) .
C3 H3 0.9500 .
C4 C5 1.375(5) .
C4 H4 0.9500 .
C5 C6 1.400(5) .
C5 H1 0.9500 .
C6 C7 1.484(5) .
C8 C9 1.381(5) .
C8 C13 1.415(5) .
C9 C10 1.392(5) .
C9 H9 0.9500 .
C10 C11 1.370(5) .
C10 H10 0.9500 .
C11 C12 1.389(5) .
C11 H11 0.9500 .
C12 C13 1.390(5) .
C12 H12 0.9500 .
C13 C14 1.484(4) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 C18 1.382(5) .
C17 C22 1.410(5) .
C18 C19 1.381(5) .
C18 H18 0.9500 .
C19 C20 1.390(5) .
C19 H19 0.9500 .
C20 C21 1.380(5) .
C20 H20 0.9500 .
C21 C22 1.387(5) .
C21 H21 0.9500 .
C22 C23 1.495(4) .
C24 C25 1.393(5) .
C24 C29 1.402(5) .
C25 C26 1.382(5) .
C25 H25 0.9500 .
C26 C27 1.380(5) .
C26 H26 0.9500 .
C27 C28 1.385(5) .
C27 H27 0.9500 .
C28 C29 1.397(5) .
C28 H28 0.9500 .
C29 C30 1.492(5) .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
