#------------------------------------------------------------------------------
#$Date: 2016-03-26 19:25:55 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180434 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/03/7210393.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_7210393
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            'C66 H70 Cl2 Cu5 N14 O16'
_chemical_formula_weight         1703.96
_chemical_name_common            '[Cu5(L)4(py)6](ClO4)2'
_chemical_name_systematic
;
 ?
;
_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                97.753(3)
_cell_angle_beta                 104.385(3)
_cell_angle_gamma                103.130(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3067(3)
_cell_length_b                   12.7372(5)
_cell_length_c                   13.2511(4)
_cell_measurement_reflns_used    8503
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.8764
_cell_volume                     1762.79(11)
_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 (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_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  -11.00   16.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -      -14.4216  -77.0000 -180.0000 27
  2 omega  -42.00   53.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591  -77.0000   60.0000 95
  3 omega   -1.00   92.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591   77.0000 -180.0000 93
  4 omega    6.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591   77.0000  -30.0000 82
  5 omega   10.00   88.00   1.0000   20.0000
omega____ theta____ kappa____ phi______ frames
    -       22.8591   37.0000  -30.0000 78
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0021765000
_diffrn_orient_matrix_UB_12      -0.0500633000
_diffrn_orient_matrix_UB_13      0.0182460000
_diffrn_orient_matrix_UB_21      -0.0672571000
_diffrn_orient_matrix_UB_22      -0.0142394000
_diffrn_orient_matrix_UB_23      -0.0169024000
_diffrn_orient_matrix_UB_31      -0.0000234000
_diffrn_orient_matrix_UB_32      -0.0264761000
_diffrn_orient_matrix_UB_33      -0.0506564000
_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  0.0185
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13974
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.8764
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78649
_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    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             871
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.596
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.065
_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     467
_refine_ls_number_reflns         6450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0267
_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)+(0.0317P)²+0.8757P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                5592
_reflns_number_total             6450
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce40859k.txt
_cod_data_source_block           cmd168a3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1762.79(10)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7210393
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 0.5000 0.5000 0.5000 0.01120(9) Uani 1 2 d S
Cu2 Cu 0.52020(2) 0.32998(2) 0.66390(2) 0.01334(8) Uani 1 1 d .
Cu3 Cu 0.75587(2) 0.67595(2) 0.66606(2) 0.01152(7) Uani 1 1 d .
Cl1 Cl 0.62838(5) 0.27474(5) 0.10963(4) 0.02077(13) Uani 1 1 d .
N1 N 0.37560(16) 0.29450(14) 0.53431(14) 0.0123(4) Uani 1 1 d .
N2 N 0.33188(18) 0.37153(15) 0.73592(15) 0.0177(4) Uani 1 1 d .
N3 N 0.66995(16) 0.54699(15) 0.71086(14) 0.0132(4) Uani 1 1 d .
N4 N 0.93001(16) 0.66507(15) 0.75883(14) 0.0137(4) Uani 1 1 d .
N5 N 0.75245(18) 0.82009(16) 0.77776(16) 0.0207(4) Uani 1 1 d .
N6 N 0.49744(17) 0.17898(15) 0.69501(14) 0.0148(4) Uani 1 1 d .
N7 N 0.68187(18) 0.28826(16) 0.57365(15) 0.0201(4) Uani 1 1 d .
O1 O 0.39913(13) 0.34817(12) 0.45117(11) 0.0130(3) Uani 1 1 d .
O2 O 0.55604(14) 0.47820(12) 0.63933(12) 0.0157(3) Uani 1 1 d .
O3 O 0.65891(14) 0.39913(12) 0.79226(12) 0.0153(3) Uani 1 1 d .
O4 O 0.16953(14) 0.24366(13) 0.43038(12) 0.0161(3) Uani 1 1 d .
O5 O 0.60396(18) 0.28220(15) 0.21111(13) 0.0298(4) Uani 1 1 d .
O6 O 0.64625(19) 0.16806(15) 0.07786(15) 0.0376(5) Uani 1 1 d .
O7 O 0.52318(18) 0.29001(18) 0.03301(14) 0.0379(5) Uani 1 1 d .
O8 O 0.74111(18) 0.35880(16) 0.11822(17) 0.0377(5) Uani 1 1 d .
C1 C 0.2559(2) 0.24853(17) 0.51776(17) 0.0134(5) Uani 1 1 d .
C2 C 0.2162(2) 0.20113(19) 0.60519(18) 0.0158(5) Uani 1 1 d .
C3 C 0.1438(2) 0.0926(2) 0.58186(19) 0.0223(5) Uani 1 1 d .
H3 H 0.1178 0.0522 0.5107 0.027 Uiso 1 1 calc R
C4 C 0.1088(2) 0.0418(2) 0.6598(2) 0.0293(6) Uani 1 1 d .
H4 H 0.0603 -0.0330 0.6426 0.035 Uiso 1 1 calc R
C5 C 0.1451(2) 0.1008(2) 0.7629(2) 0.0290(6) Uani 1 1 d .
H5 H 0.1214 0.0665 0.8170 0.035 Uiso 1 1 calc R
C6 C 0.2155(2) 0.2097(2) 0.78782(19) 0.0235(5) Uani 1 1 d .
H6 H 0.2386 0.2496 0.8589 0.028 Uiso 1 1 calc R
C7 C 0.2536(2) 0.26218(19) 0.71064(18) 0.0165(5) Uani 1 1 d .
C8 C 0.2762(2) 0.4488(2) 0.6793(2) 0.0244(6) Uani 1 1 d .
H8A H 0.2388 0.4150 0.6036 0.037 Uiso 1 1 calc R
H8B H 0.3426 0.5166 0.6875 0.037 Uiso 1 1 calc R
H8C H 0.2103 0.4662 0.7092 0.037 Uiso 1 1 calc R
C9 C 0.3909(2) 0.4213(2) 0.84879(19) 0.0248(6) Uani 1 1 d .
H9A H 0.3260 0.4364 0.8813 0.037 Uiso 1 1 calc R
H9B H 0.4551 0.4902 0.8562 0.037 Uiso 1 1 calc R
H9C H 0.4312 0.3704 0.8845 0.037 Uiso 1 1 calc R
C10 C 0.7133(2) 0.49738(18) 0.78716(16) 0.0122(4) Uani 1 1 d .
C11 C 0.8273(2) 0.56193(18) 0.87526(17) 0.0131(5) Uani 1 1 d .
C12 C 0.8307(2) 0.53745(19) 0.97566(17) 0.0172(5) Uani 1 1 d .
H12 H 0.7636 0.4815 0.9829 0.021 Uiso 1 1 calc R
C13 C 0.9302(2) 0.5935(2) 1.06422(18) 0.0203(5) Uani 1 1 d .
H13 H 0.9304 0.5777 1.1323 0.024 Uiso 1 1 calc R
C14 C 1.0290(2) 0.6723(2) 1.05298(19) 0.0226(5) Uani 1 1 d .
H14 H 1.0984 0.7102 1.1135 0.027 Uiso 1 1 calc R
C15 C 1.0285(2) 0.69684(19) 0.95430(18) 0.0189(5) Uani 1 1 d .
H15 H 1.0976 0.7514 0.9479 0.023 Uiso 1 1 calc R
C16 C 0.9278(2) 0.64259(18) 0.86413(17) 0.0137(5) Uani 1 1 d .
C17 C 0.9573(2) 0.5710(2) 0.69601(18) 0.0190(5) Uani 1 1 d .
H17A H 1.0427 0.5662 0.7305 0.028 Uiso 1 1 calc R
H17B H 0.9522 0.5832 0.6238 0.028 Uiso 1 1 calc R
H17C H 0.8950 0.5022 0.6927 0.028 Uiso 1 1 calc R
C18 C 1.0283(2) 0.7673(2) 0.76471(19) 0.0211(5) Uani 1 1 d .
H18A H 1.0153 0.8294 0.8089 0.032 Uiso 1 1 calc R
H18B H 1.0218 0.7815 0.6930 0.032 Uiso 1 1 calc R
H18C H 1.1126 0.7583 0.7962 0.032 Uiso 1 1 calc R
C19 C 0.7040(2) 0.8076(2) 0.85869(19) 0.0238(5) Uani 1 1 d .
H19 H 0.6619 0.7353 0.8627 0.029 Uiso 1 1 calc R
C20 C 0.7118(3) 0.8946(2) 0.9375(2) 0.0369(7) Uani 1 1 d .
H20 H 0.6763 0.8822 0.9941 0.044 Uiso 1 1 calc R
C21 C 0.7717(3) 0.9984(3) 0.9315(3) 0.0516(10) Uani 1 1 d .
H21 H 0.7787 1.0597 0.9844 0.062 Uiso 1 1 calc R
C22 C 0.8216(2) 1.01344(16) 0.84839(19) 0.0560(10) Uani 1 1 d .
H22 H 0.8638 1.0851 0.8430 0.067 Uiso 1 1 calc R
C23 C 0.8093(2) 0.92234(16) 0.77258(19) 0.0348(7) Uani 1 1 d .
H23 H 0.8428 0.9331 0.7145 0.042 Uiso 1 1 calc R
C24 C 0.4587(2) 0.09121(19) 0.61538(19) 0.0205(5) Uani 1 1 d .
H24 H 0.4461 0.1025 0.5445 0.025 Uiso 1 1 calc R
C25 C 0.4362(3) -0.0151(2) 0.6322(2) 0.0305(6) Uani 1 1 d .
H25 H 0.4096 -0.0757 0.5739 0.037 Uiso 1 1 calc R
C26 C 0.4525(3) -0.0322(2) 0.7343(2) 0.0343(7) Uani 1 1 d .
H26 H 0.4365 -0.1047 0.7479 0.041 Uiso 1 1 calc R
C27 C 0.4928(3) 0.0585(2) 0.8169(2) 0.0313(6) Uani 1 1 d .
H27 H 0.5049 0.0492 0.8883 0.038 Uiso 1 1 calc R
C28 C 0.5153(2) 0.1619(2) 0.79470(19) 0.0209(5) Uani 1 1 d .
H28 H 0.5445 0.2238 0.8520 0.025 Uiso 1 1 calc R
C29 C 0.7751(2) 0.2578(2) 0.6368(2) 0.0256(6) Uani 1 1 d .
H29 H 0.7663 0.2424 0.7031 0.031 Uiso 1 1 calc R
C30 C 0.8830(2) 0.2475(2) 0.6106(2) 0.0300(6) Uani 1 1 d .
H30 H 0.9467 0.2257 0.6579 0.036 Uiso 1 1 calc R
C31 C 0.8966(2) 0.2694(2) 0.5145(2) 0.0314(6) Uani 1 1 d .
H31 H 0.9700 0.2631 0.4942 0.038 Uiso 1 1 calc R
C32 C 0.8012(2) 0.3008(2) 0.4479(2) 0.0285(6) Uani 1 1 d .
H32 H 0.8079 0.3167 0.3812 0.034 Uiso 1 1 calc R
C33 C 0.6961(2) 0.3085(2) 0.48087(19) 0.0208(5) Uani 1 1 d .
H33 H 0.6305 0.3293 0.4347 0.025 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
O2 Cu1 O2 180.0 . 2_666
O2 Cu1 O1 88.56(6) . 2_666
O2 Cu1 O1 91.44(6) 2_666 2_666
O2 Cu1 O1 91.44(6) . .
O2 Cu1 O1 88.56(6) 2_666 .
O1 Cu1 O1 180.0 2_666 .
O2 Cu2 O3 81.52(6) . .
O2 Cu2 N1 86.31(7) . .
O3 Cu2 N1 166.80(7) . .
O2 Cu2 N6 175.56(7) . .
O3 Cu2 N6 94.73(7) . .
N1 Cu2 N6 97.63(7) . .
O2 Cu2 N7 90.69(7) . .
O3 Cu2 N7 88.30(6) . .
N1 Cu2 N7 96.98(7) . .
N6 Cu2 N7 86.81(7) . .
O2 Cu2 N2 87.74(6) . .
O3 Cu2 N2 97.98(6) . .
N1 Cu2 N2 76.34(7) . .
N6 Cu2 N2 95.16(7) . .
N7 Cu2 N2 173.22(6) . .
N3 Cu3 O1 88.10(7) . 2_666
N3 Cu3 O4 155.88(7) . 2_666
O1 Cu3 O4 81.24(6) 2_666 2_666
N3 Cu3 N4 89.46(7) . .
O1 Cu3 N4 162.65(6) 2_666 .
O4 Cu3 N4 94.31(7) 2_666 .
N3 Cu3 N5 105.63(8) . .
O1 Cu3 N5 103.21(6) 2_666 .
O4 Cu3 N5 97.87(7) 2_666 .
N4 Cu3 N5 94.00(7) . .
O7 Cl1 O5 109.24(11) . .
O7 Cl1 O8 109.71(13) . .
O5 Cl1 O8 109.04(12) . .
O7 Cl1 O6 109.92(12) . .
O5 Cl1 O6 109.37(12) . .
O8 Cl1 O6 109.54(12) . .
C1 N1 O1 112.20(17) . .
C1 N1 Cu2 131.16(16) . .
O1 N1 Cu2 115.06(12) . .
C7 N2 C9 117.1(2) . .
C7 N2 C8 114.88(18) . .
C9 N2 C8 110.46(18) . .
C7 N2 Cu2 97.56(12) . .
C9 N2 Cu2 105.02(13) . .
C8 N2 Cu2 110.49(14) . .
C10 N3 O2 110.41(18) . .
C10 N3 Cu3 130.01(15) . .
O2 N3 Cu3 117.61(13) . .
C16 N4 C18 112.64(17) . .
C16 N4 C17 109.43(17) . .
C18 N4 C17 107.95(17) . .
C16 N4 Cu3 113.66(13) . .
C18 N4 Cu3 108.08(13) . .
C17 N4 Cu3 104.63(13) . .
C19 N5 C23 117.4(2) . .
C19 N5 Cu3 121.09(17) . .
C23 N5 Cu3 121.18(15) . .
C24 N6 C28 118.1(2) . .
C24 N6 Cu2 120.12(16) . .
C28 N6 Cu2 121.69(15) . .
C33 N7 C29 117.0(2) . .
C33 N7 Cu2 128.59(15) . .
C29 N7 Cu2 113.50(16) . .
N1 O1 Cu1 113.92(11) . .
N1 O1 Cu3 112.04(11) . 2_666
Cu1 O1 Cu3 114.79(7) . 2_666
N3 O2 Cu1 120.85(13) . .
N3 O2 Cu2 112.53(12) . .
Cu1 O2 Cu2 118.58(7) . .
C10 O3 Cu2 110.46(13) . .
C1 O4 Cu3 110.89(14) . 2_666
N1 C1 O4 123.4(2) . .
N1 C1 C2 117.70(19) . .
O4 C1 C2 118.92(19) . .
C3 C2 C7 119.5(2) . .
C3 C2 C1 118.3(2) . .
C7 C2 C1 122.1(2) . .
C4 C3 C2 121.5(2) . .
C4 C3 H3 119.3 . .
C2 C3 H3 119.3 . .
C5 C4 C3 119.3(2) . .
C5 C4 H4 120.3 . .
C3 C4 H4 120.3 . .
C4 C5 C6 120.3(2) . .
C4 C5 H5 119.9 . .
C6 C5 H5 119.9 . .
C5 C6 C7 121.4(2) . .
C5 C6 H6 119.3 . .
C7 C6 H6 119.3 . .
C6 C7 N2 122.1(2) . .
C6 C7 C2 118.0(2) . .
N2 C7 C2 119.8(2) . .
N2 C8 H8A 109.5 . .
N2 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
N2 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
N2 C9 H9A 109.5 . .
N2 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
N2 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
O3 C10 N3 123.57(19) . .
O3 C10 C11 118.68(19) . .
N3 C10 C11 117.6(2) . .
C12 C11 C16 119.5(2) . .
C12 C11 C10 115.4(2) . .
C16 C11 C10 125.0(2) . .
C13 C12 C11 121.0(2) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 119.4(2) . .
C14 C13 H13 120.3 . .
C12 C13 H13 120.3 . .
C13 C14 C15 120.6(2) . .
C13 C14 H14 119.7 . .
C15 C14 H14 119.7 . .
C14 C15 C16 120.8(2) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C15 C16 C11 118.6(2) . .
C15 C16 N4 120.8(2) . .
C11 C16 N4 120.50(18) . .
N4 C17 H17A 109.5 . .
N4 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
N4 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
N4 C18 H18A 109.5 . .
N4 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
N4 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
N5 C19 C20 123.4(3) . .
N5 C19 H19 118.3 . .
C20 C19 H19 118.3 . .
C21 C20 C19 118.3(3) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C20 C21 C22 119.3(2) . .
C20 C21 H21 120.3 . .
C22 C21 H21 120.3 . .
C21 C22 C23 118.84(15) . .
C21 C22 H22 120.6 . .
C23 C22 H22 120.6 . .
N5 C23 C22 122.66(13) . .
N5 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
N6 C24 C25 122.5(2) . .
N6 C24 H24 118.8 . .
C25 C24 H24 118.8 . .
C26 C25 C24 119.2(2) . .
C26 C25 H25 120.4 . .
C24 C25 H25 120.4 . .
C25 C26 C27 118.4(2) . .
C25 C26 H26 120.8 . .
C27 C26 H26 120.8 . .
C28 C27 C26 119.4(2) . .
C28 C27 H27 120.3 . .
C26 C27 H27 120.3 . .
N6 C28 C27 122.4(2) . .
N6 C28 H28 118.8 . .
C27 C28 H28 118.8 . .
N7 C29 C30 123.5(2) . .
N7 C29 H29 118.2 . .
C30 C29 H29 118.2 . .
C29 C30 C31 118.7(2) . .
C29 C30 H30 120.7 . .
C31 C30 H30 120.7 . .
C30 C31 C32 118.7(2) . .
C30 C31 H31 120.6 . .
C32 C31 H31 120.6 . .
C33 C32 C31 118.4(2) . .
C33 C32 H32 120.8 . .
C31 C32 H32 120.8 . .
N7 C33 C32 123.6(2) . .
N7 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.8773(15) .
Cu1 O2 1.8773(15) 2_666
Cu1 O1 1.9373(15) 2_666
Cu1 O1 1.9373(15) .
Cu2 O2 1.9283(16) .
Cu2 O3 1.9420(15) .
Cu2 N1 1.9714(17) .
Cu2 N6 1.9942(19) .
Cu2 N7 2.5317(19) .
Cu2 N2 2.6666(19) .
Cu3 N3 1.9543(19) .
Cu3 O1 1.9629(14) 2_666
Cu3 O4 1.9721(16) 2_666
Cu3 N4 2.0915(17) .
Cu3 N5 2.2115(18) .
Cl1 O7 1.4290(18) .
Cl1 O5 1.4337(18) .
Cl1 O8 1.435(2) .
Cl1 O6 1.4412(18) .
N1 C1 1.297(3) .
N1 O1 1.420(2) .
N2 C7 1.415(3) .
N2 C9 1.463(3) .
N2 C8 1.474(3) .
N3 C10 1.315(3) .
N3 O2 1.408(2) .
N4 C16 1.467(3) .
N4 C18 1.486(3) .
N4 C17 1.500(3) .
N5 C19 1.332(3) .
N5 C23 1.334(3) .
N6 C24 1.336(3) .
N6 C28 1.341(3) .
N7 C33 1.330(3) .
N7 C29 1.341(3) .
O1 Cu3 1.9629(14) 2_666
O3 C10 1.282(3) .
O4 C1 1.300(3) .
O4 Cu3 1.9721(16) 2_666
C1 C2 1.494(3) .
C2 C3 1.386(3) .
C2 C7 1.414(3) .
C3 C4 1.382(4) .
C3 H3 0.9500 .
C4 C5 1.381(4) .
C4 H4 0.9500 .
C5 C6 1.382(4) .
C5 H5 0.9500 .
C6 C7 1.397(3) .
C6 H6 0.9500 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.487(3) .
C11 C12 1.400(3) .
C11 C16 1.401(3) .
C12 C13 1.380(3) .
C12 H12 0.9500 .
C13 C14 1.376(4) .
C13 H13 0.9500 .
C14 C15 1.384(3) .
C14 H14 0.9500 .
C15 C16 1.395(3) .
C15 H15 0.9500 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 C20 1.387(3) .
C19 H19 0.9500 .
C20 C21 1.364(5) .
C20 H20 0.9500 .
C21 C22 1.373(4) .
C21 H21 0.9500 .
C22 C23 1.385(3) .
C22 H22 0.9500 .
C23 H23 0.9500 .
C24 C25 1.378(3) .
C24 H24 0.9500 .
C25 C26 1.374(4) .
C25 H25 0.9500 .
C26 C27 1.383(4) .
C26 H26 0.9500 .
C27 C28 1.370(3) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 C30 1.376(4) .
C29 H29 0.9500 .
C30 C31 1.378(4) .
C30 H30 0.9500 .
C31 C32 1.386(4) .
C31 H31 0.9500 .
C32 C33 1.383(3) .
C32 H32 0.9500 .
C33 H33 0.9500 .
