#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:01:29 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180119 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/17/7101720.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_7101720
loop_
_publ_author_name
'Tandon, Santokh S'
'Bunge, Scott D'
'Thompson, Laurence K'
_publ_section_title
;
 A tetradecanuclear copper dimeric macrocyclic complex with a
 body-centred heptanuclear core-structure and magnetism.
;
_journal_issue                   8
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              798
_journal_page_last               800
_journal_paper_doi               10.1039/b612795a
_journal_year                    2007
_chemical_formula_sum            'C78 H120 Cu14 N30 O51'
_chemical_formula_weight         3183.60
_chemical_name_common
'(Cu7(M)(m3-OH)2(m-OCH3)(HOCH3)2(H2O)(NO3)(N3)2)2(NO3)4 9H2O'
_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                116.174(2)
_cell_angle_beta                 108.739(2)
_cell_angle_gamma                98.205(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0485(12)
_cell_length_b                   15.7647(14)
_cell_length_c                   15.772(2)
_cell_measurement_reflns_used    6204
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.48
_cell_volume                     2797.4(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and 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  0.1568
_diffrn_reflns_av_sigmaI/netI    0.1540
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            22204
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    2.707
_exptl_absorpt_correction_T_max  0.6869
_exptl_absorpt_correction_T_min  0.5509
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.890
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.360
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.744
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         9877
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.744
_refine_ls_R_factor_all          0.0746
_refine_ls_R_factor_gt           0.0536
_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)+(0.1000P)²+0.9691P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1428
_refine_ls_wR_factor_ref         0.1581
_reflns_number_gt                6596
_reflns_number_total             9877
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b612795a.txt
_cod_data_source_block           st004_tri2
_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 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101720
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 0.96909(5) 0.52447(5) 0.15645(5) 0.01810(18) Uani 1 1 d . A 1
Cu2 Cu 0.72174(5) 0.44922(5) 0.08484(5) 0.01965(18) Uani 1 1 d . A 1
Cu3 Cu 0.83437(5) 0.67230(5) 0.19760(5) 0.02045(18) Uani 1 1 d . A 1
Cu4 Cu 1.08819(5) 0.36792(5) 0.18343(6) 0.02188(19) Uani 1 1 d . . 1
Cu5 Cu 1.10269(5) 0.76906(5) 0.34169(6) 0.02310(19) Uani 1 1 d . A 1
Cu6 Cu 0.85012(5) 0.29129(5) 0.09958(5) 0.02033(18) Uani 1 1 d . A 1
Cu7 Cu 1.22789(5) 0.62849(5) 0.32578(6) 0.02396(19) Uani 1 1 d . A 1
N1 N 1.3754(4) 0.6457(4) 0.3571(4) 0.0283(12) Uani 1 1 d . A 1
N2 N 1.1446(4) 0.9036(4) 0.3716(4) 0.0269(12) Uani 1 1 d . A 1
N4 N 0.9908(4) 0.6331(4) 0.1284(4) 0.0269(11) Uani 1 1 d . A 1
N5 N 0.9497(4) 0.6296(4) 0.0472(4) 0.0253(12) Uani 1 1 d . A 1
N6 N 0.8600(4) 0.4152(4) 0.0177(4) 0.0246(11) Uani 1 1 d . A 1
N7 N 0.8227(4) 0.4107(4) -0.0636(4) 0.0244(11) Uani 1 1 d . A 1
N8 N 0.7808(4) 0.4021(4) -0.1457(4) 0.0374(13) Uani 1 1 d . A 1
N9 N 1.1904(4) 0.2991(4) 0.1773(4) 0.0246(11) Uani 1 1 d . A 1
N10 N 0.7511(4) 0.1597(3) -0.0075(4) 0.0241(11) Uani 1 1 d . A 1
N11 N 0.6026(3) 0.3613(3) -0.0478(4) 0.0215(11) Uani 1 1 d . A 1
N12 N 0.8234(3) 0.7635(3) 0.1478(4) 0.0236(11) Uani 1 1 d . A 1
N13 N 0.9127(4) 0.6327(4) -0.0276(4) 0.0327(13) Uani 1 1 d . . 1
O1 O 1.2461(3) 0.7651(3) 0.3599(3) 0.0251(9) Uani 1 1 d . A 1
O2 O 1.2086(3) 0.4899(3) 0.2785(3) 0.0263(9) Uani 1 1 d . A 1
O3 O 0.9703(3) 0.2441(3) 0.0898(3) 0.0235(9) Uani 1 1 d . A 1
O4 O 0.9709(3) 0.4215(3) 0.1955(3) 0.0208(9) Uani 1 1 d . A 1
O5 O 1.0803(3) 0.6252(3) 0.3018(3) 0.0201(8) Uani 1 1 d . A 1
O6 O 0.8748(3) 0.2709(3) 0.2417(3) 0.0300(10) Uani 1 1 d . A 1
O7 O 1.1374(3) 0.8007(4) 0.5082(4) 0.0406(12) Uani 1 1 d . A 1
O8 O 0.7247(3) 0.3330(3) 0.0977(3) 0.0219(9) Uani 1 1 d . A 1
O9 O 0.9611(3) 0.7793(3) 0.3193(3) 0.0244(9) Uani 1 1 d . A 1
O10 O 0.8363(3) 0.5585(3) 0.2168(3) 0.0225(9) Uani 1 1 d . A 1
O11 O 0.7143(3) 0.5640(3) 0.0673(3) 0.0213(9) Uani 1 1 d . A 1
O12 O 1.2539(6) 0.6786(8) 0.4991(5) 0.142(4) Uani 1 1 d . A 1
O13 O 0.7165(4) 0.7269(4) 0.2743(4) 0.0521(14) Uani 1 1 d . A 1
O15 O 0.7624(5) 0.8657(5) 0.4182(6) 0.117(3) Uani 1 1 d . A 1
C1 C 1.4419(5) 0.7167(5) 0.3651(5) 0.0319(15) Uani 1 1 d . A 1
H1 H 1.5109 0.7128 0.3736 0.038 Uiso 1 1 calc R A 1
C2 C 1.4196(5) 0.8017(5) 0.3623(5) 0.0298(14) Uani 1 1 d . A 1
C3 C 1.4988(5) 0.8682(5) 0.3633(5) 0.0354(16) Uani 1 1 d . A 1
H3 H 1.5624 0.8535 0.3650 0.043 Uiso 1 1 calc R A 1
C4 C 1.4892(5) 0.9548(5) 0.3620(5) 0.0382(17) Uani 1 1 d . A 1
C5 C 1.3983(5) 0.9754(5) 0.3631(5) 0.0331(15) Uani 1 1 d . A 1
H5 H 1.3914 1.0350 0.3642 0.040 Uiso 1 1 calc R A 1
C6 C 1.3153(5) 0.9153(5) 0.3626(5) 0.0322(15) Uani 1 1 d . A 1
C7 C 1.3247(4) 0.8264(5) 0.3611(5) 0.0279(14) Uani 1 1 d . A 1
C8 C 1.5752(5) 1.0207(6) 0.3597(6) 0.050(2) Uani 1 1 d . A 1
H8A H 1.5541 1.0071 0.2881 0.075 Uiso 1 1 calc R A 1
H8B H 1.6417 1.0069 0.3827 0.075 Uiso 1 1 calc R A 1
H8C H 1.5860 1.0912 0.4067 0.075 Uiso 1 1 calc R A 1
C9 C 1.2277(5) 0.9517(5) 0.3740(5) 0.0330(15) Uani 1 1 d . A 1
H9 H 1.2330 1.0165 0.3841 0.040 Uiso 1 1 calc R A 1
C10 C 1.3995(5) 0.5565(5) 0.3547(5) 0.0341(16) Uani 1 1 d . A 1
H10A H 1.4118 0.5597 0.4216 0.041 Uiso 1 1 calc R A 1
H10B H 1.4634 0.5510 0.3417 0.041 Uiso 1 1 calc R A 1
C11 C 1.3009(4) 0.4689(5) 0.2650(5) 0.0276(14) Uani 1 1 d . A 1
H11 H 1.2963 0.4619 0.1975 0.033 Uiso 1 1 calc R A 1
C12 C 1.2975(4) 0.3691(5) 0.2588(5) 0.0322(15) Uani 1 1 d . A 1
H12A H 1.3532 0.3457 0.2393 0.039 Uiso 1 1 calc R A 1
H12B H 1.3086 0.3755 0.3269 0.039 Uiso 1 1 calc R A 1
C13 C 1.1729(5) 0.2113(5) 0.1058(5) 0.0256(14) Uani 1 1 d . A 1
H13 H 1.2320 0.1884 0.1075 0.031 Uiso 1 1 calc R A 1
C14 C 1.0684(4) 0.1428(4) 0.0210(5) 0.0230(13) Uani 1 1 d . A 1
C15 C 0.9703(4) 0.1591(4) 0.0141(4) 0.0184(12) Uani 1 1 d . A 1
C16 C 0.8745(5) 0.0847(4) -0.0671(5) 0.0245(13) Uani 1 1 d . A 1
C17 C 0.8759(5) -0.0028(5) -0.1464(5) 0.0298(14) Uani 1 1 d . A 1
H17 H 0.8102 -0.0519 -0.2027 0.036 Uiso 1 1 calc R A 1
C18 C 0.9714(5) -0.0197(4) -0.1446(5) 0.0300(14) Uani 1 1 d . A 1
C19 C 1.0647(5) 0.0523(4) -0.0589(5) 0.0250(13) Uani 1 1 d . A 1
H19 H 1.1300 0.0399 -0.0538 0.030 Uiso 1 1 calc R A 1
C20 C 0.9729(5) -0.1141(4) -0.2307(5) 0.0339(15) Uani 1 1 d . A 1
H20A H 0.9254 -0.1731 -0.2409 0.051 Uiso 1 1 calc R A 1
H20B H 1.0457 -0.1164 -0.2108 0.051 Uiso 1 1 calc R A 1
H20C H 0.9486 -0.1136 -0.2961 0.051 Uiso 1 1 calc R A 1
C21 C 0.7693(4) 0.0858(4) -0.0717(5) 0.0236(13) Uani 1 1 d . A 1
H21 H 0.7098 0.0277 -0.1262 0.028 Uiso 1 1 calc R A 1
C22 C 0.6463(4) 0.1508(4) -0.0064(5) 0.0269(14) Uani 1 1 d . A 1
H22A H 0.6441 0.1347 0.0471 0.032 Uiso 1 1 calc R A 1
H22B H 0.5901 0.0961 -0.0756 0.032 Uiso 1 1 calc R A 1
C23 C 0.6270(4) 0.2498(4) 0.0188(5) 0.0271(14) Uani 1 1 d . A 1
H23 H 0.5713 0.2544 0.0456 0.033 Uiso 1 1 calc R A 1
C24 C 0.5891(5) 0.2553(4) -0.0795(5) 0.0297(15) Uani 1 1 d . A 1
H24A H 0.6313 0.2302 -0.1188 0.036 Uiso 1 1 calc R A 1
H24B H 0.5131 0.2133 -0.1253 0.036 Uiso 1 1 calc R A 1
C25 C 0.5385(4) 0.3848(5) -0.1076(5) 0.0247(13) Uani 1 1 d . A 1
H25 H 0.4769 0.3321 -0.1669 0.030 Uiso 1 1 calc R A 1
C26 C 0.5529(4) 0.4843(4) -0.0916(4) 0.0208(12) Uani 1 1 d . A 1
C27 C 0.4773(4) 0.4931(4) -0.1677(5) 0.0243(13) Uani 1 1 d . A 1
H27 H 0.4160 0.4361 -0.2207 0.029 Uiso 1 1 calc R A 1
C28 C 0.4874(4) 0.5809(5) -0.1695(5) 0.0245(13) Uani 1 1 d . A 1
C29 C 0.5762(4) 0.6643(4) -0.0872(5) 0.0257(14) Uani 1 1 d . A 1
H29 H 0.5849 0.7259 -0.0857 0.031 Uiso 1 1 calc R A 1
C30 C 0.6537(4) 0.6613(4) -0.0057(5) 0.0244(13) Uani 1 1 d . A 1
C31 C 0.6426(4) 0.5698(4) -0.0080(4) 0.0193(12) Uani 1 1 d . A 1
C32 C 0.4085(5) 0.5881(5) -0.2543(5) 0.0327(15) Uani 1 1 d . A 1
H32A H 0.3758 0.5225 -0.3195 0.049 Uiso 1 1 calc R A 1
H32B H 0.4451 0.6376 -0.2651 0.049 Uiso 1 1 calc R A 1
H32C H 0.3531 0.6088 -0.2338 0.049 Uiso 1 1 calc R A 1
C33 C 0.7453(4) 0.7521(4) 0.0691(5) 0.0250(13) Uani 1 1 d . A 1
H33 H 0.7477 0.8073 0.0590 0.030 Uiso 1 1 calc R A 1
C34 C 0.9173(5) 0.8559(4) 0.2160(5) 0.0259(14) Uani 1 1 d . A 1
H34A H 0.8972 0.9137 0.2162 0.031 Uiso 1 1 calc R A 1
H34B H 0.9734 0.8486 0.1908 0.031 Uiso 1 1 calc R A 1
C35 C 0.9572(5) 0.8721(4) 0.3248(5) 0.0309(15) Uani 1 1 d . A 1
H35 H 0.9065 0.8947 0.3549 0.037 Uiso 1 1 calc R A 1
C36 C 1.0669(4) 0.9517(5) 0.3956(5) 0.0319(15) Uani 1 1 d . A 1
H36A H 1.0708 1.0077 0.3825 0.038 Uiso 1 1 calc R A 1
H36B H 1.0818 0.9787 0.4701 0.038 Uiso 1 1 calc R A 1
C37 C 0.8514(5) 0.5717(5) 0.3173(5) 0.0307(14) Uani 1 1 d . A 1
H37A H 0.9234 0.6182 0.3699 0.046 Uiso 1 1 calc R A 1
H37B H 0.8425 0.5068 0.3127 0.046 Uiso 1 1 calc R A 1
H37C H 0.7986 0.5991 0.3375 0.046 Uiso 1 1 calc R A 1
C38 C 0.8168(6) 0.2991(6) 0.3026(6) 0.051(2) Uani 1 1 d . A 1
H38A H 0.8512 0.3703 0.3572 0.076 Uiso 1 1 calc R A 1
H38B H 0.8155 0.2589 0.3353 0.076 Uiso 1 1 calc R A 1
H38C H 0.7436 0.2876 0.2574 0.076 Uiso 1 1 calc R A 1
C39 C 1.0786(9) 0.8313(9) 0.5647(8) 0.101(4) Uani 1 1 d . A 1
H39A H 1.0264 0.8552 0.5316 0.152 Uiso 1 1 calc R A 1
H39B H 1.1265 0.8856 0.6365 0.152 Uiso 1 1 calc R A 1
H39C H 1.0413 0.7746 0.5659 0.152 Uiso 1 1 calc R A 1
N14A N 0.7283(8) 0.7695(8) 0.3642(9) 0.035 Uani 0.50 1 d P A 1
N14B N 0.7186(10) 0.8069(15) 0.3203(16) 0.080 Uani 0.50 1 d P B 2
O14A O 0.6920(7) 0.7134(8) 0.3954(8) 0.058 Uani 0.50 1 d P A 1
O14B O 0.6795(12) 0.8363(10) 0.2523(15) 0.107 Uani 0.50 1 d P B 2
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'
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_3
N4 Cu1 N6 100.3(2) .
N4 Cu1 O4 171.34(18) .
N6 Cu1 O4 85.79(18) .
N4 Cu1 O5 85.50(18) .
N6 Cu1 O5 174.16(17) .
O4 Cu1 O5 88.37(15) .
N4 Cu1 O10 97.53(17) .
N6 Cu1 O10 91.11(17) .
O4 Cu1 O10 88.43(14) .
O5 Cu1 O10 88.70(14) .
N11 Cu2 O8 87.06(18) .
N11 Cu2 O10 169.47(18) .
O8 Cu2 O10 103.26(16) .
N11 Cu2 O11 90.96(18) .
O8 Cu2 O11 178.01(16) .
O10 Cu2 O11 78.71(15) .
N12 Cu3 O9 86.55(18) .
N12 Cu3 O10 167.71(19) .
O9 Cu3 O10 102.82(16) .
N12 Cu3 O11 91.32(18) .
O9 Cu3 O11 174.62(16) .
O10 Cu3 O11 78.63(16) .
N12 Cu3 O13 89.1(2) .
O9 Cu3 O13 93.63(16) .
O10 Cu3 O13 98.14(18) .
O11 Cu3 O13 91.27(16) .
N9 Cu4 O3 92.10(18) .
N9 Cu4 O2 86.47(18) .
O3 Cu4 O2 178.37(16) .
N9 Cu4 O4 169.58(18) .
O3 Cu4 O4 81.33(15) .
O2 Cu4 O4 99.97(16) .
N9 Cu4 N13 87.73(19) 2_765
O3 Cu4 N13 87.27(17) 2_765
O2 Cu4 N13 93.45(18) 2_765
O4 Cu4 N13 99.95(17) 2_765
N2 Cu5 O9 86.04(18) .
N2 Cu5 O1 90.47(18) .
O9 Cu5 O1 175.77(17) .
N2 Cu5 O5 169.43(18) .
O9 Cu5 O5 103.28(15) .
O1 Cu5 O5 80.00(15) .
N2 Cu5 O7 99.6(2) .
O9 Cu5 O7 90.78(16) .
O1 Cu5 O7 92.15(16) .
O5 Cu5 O7 85.39(16) .
N10 Cu6 O3 90.62(18) .
N10 Cu6 O8 86.35(18) .
O3 Cu6 O8 175.66(16) .
N10 Cu6 O4 168.57(18) .
O3 Cu6 O4 79.88(15) .
O8 Cu6 O4 102.78(15) .
N10 Cu6 O6 97.24(18) .
O3 Cu6 O6 88.61(15) .
O8 Cu6 O6 94.84(15) .
O4 Cu6 O6 88.93(15) .
O2 Cu7 N1 86.24(19) .
O2 Cu7 O1 174.30(18) .
N1 Cu7 O1 93.11(19) .
O2 Cu7 O5 99.19(15) .
N1 Cu7 O5 174.41(19) .
O1 Cu7 O5 81.62(15) .
O2 Cu7 O12 96.3(3) .
N1 Cu7 O12 93.8(3) .
O1 Cu7 O12 89.3(3) .
O5 Cu7 O12 84.3(2) .
C1 N1 C10 123.0(5) .
C1 N1 Cu7 126.0(4) .
C10 N1 Cu7 110.4(4) .
C9 N2 C36 120.9(5) .
C9 N2 Cu5 128.4(4) .
C36 N2 Cu5 110.7(4) .
N5 N4 Cu1 128.0(4) .
N13 N5 N4 175.7(6) .
N7 N6 Cu1 131.5(4) .
N8 N7 N6 176.2(6) .
C13 N9 C12 123.7(5) .
C13 N9 Cu4 125.7(4) .
C12 N9 Cu4 109.9(4) .
C21 N10 C22 122.2(5) .
C21 N10 Cu6 127.7(4) .
C22 N10 Cu6 110.1(4) .
C25 N11 C24 121.2(5) .
C25 N11 Cu2 128.1(4) .
C24 N11 Cu2 110.8(3) .
C33 N12 C34 121.6(5) .
C33 N12 Cu3 127.3(4) .
C34 N12 Cu3 111.0(3) .
N5 N13 Cu4 154.0(4) 2_765
C7 O1 Cu7 126.8(4) .
C7 O1 Cu5 129.2(4) .
Cu7 O1 Cu5 100.87(17) .
C11 O2 Cu7 109.1(3) .
C11 O2 Cu4 107.9(3) .
Cu7 O2 Cu4 134.0(2) .
C15 O3 Cu4 126.1(3) .
C15 O3 Cu6 129.2(3) .
Cu4 O3 Cu6 101.02(18) .
Cu1 O4 Cu4 111.80(18) .
Cu1 O4 Cu6 117.05(18) .
Cu4 O4 Cu6 97.76(16) .
Cu7 O5 Cu1 115.12(18) .
Cu7 O5 Cu5 97.47(15) .
Cu1 O5 Cu5 114.62(17) .
C38 O6 Cu6 123.9(4) .
C39 O7 Cu5 128.8(5) .
C23 O8 Cu2 110.0(3) .
C23 O8 Cu6 111.0(3) .
Cu2 O8 Cu6 116.86(18) .
C35 O9 Cu3 107.9(3) .
C35 O9 Cu5 110.9(3) .
Cu3 O9 Cu5 121.0(2) .
C37 O10 Cu2 123.3(3) .
C37 O10 Cu3 118.9(4) .
Cu2 O10 Cu3 101.72(17) .
C37 O10 Cu1 119.5(3) .
Cu2 O10 Cu1 92.78(16) .
Cu3 O10 Cu1 94.38(15) .
C31 O11 Cu3 128.8(3) .
C31 O11 Cu2 130.2(3) .
Cu3 O11 Cu2 100.82(17) .
N14A O13 Cu3 132.3(6) .
N1 C1 C2 124.7(6) .
N1 C1 H1 117.6 .
C2 C1 H1 117.6 .
C3 C2 C1 117.1(6) .
C3 C2 C7 117.0(6) .
C1 C2 C7 125.9(5) .
C4 C3 C2 123.7(6) .
C4 C3 H3 118.1 .
C2 C3 H3 118.1 .
C5 C4 C3 116.7(6) .
C5 C4 C8 122.4(7) .
C3 C4 C8 121.0(6) .
C4 C5 C6 124.4(7) .
C4 C5 H5 117.8 .
C6 C5 H5 117.8 .
C5 C6 C7 118.4(6) .
C5 C6 C9 118.3(6) .
C7 C6 C9 123.1(5) .
O1 C7 C6 120.7(5) .
O1 C7 C2 119.5(5) .
C6 C7 C2 119.8(5) .
N2 C9 C6 125.4(6) .
N2 C9 H9 117.3 .
C6 C9 H9 117.3 .
N1 C10 C11 104.3(5) .
N1 C10 H10A 110.9 .
C11 C10 H10A 110.9 .
N1 C10 H10B 110.9 .
C11 C10 H10B 110.9 .
H10A C10 H10B 108.9 .
O2 C11 C10 108.4(5) .
O2 C11 C12 107.0(5) .
C10 C11 C12 114.3(5) .
O2 C11 H11 109.0 .
C10 C11 H11 109.0 .
C12 C11 H11 109.0 .
N9 C12 C11 105.0(5) .
N9 C12 H12A 110.7 .
C11 C12 H12A 110.7 .
N9 C12 H12B 110.7 .
C11 C12 H12B 110.7 .
H12A C12 H12B 108.8 .
N9 C13 C14 124.6(5) .
N9 C13 H13 117.7 .
C14 C13 H13 117.7 .
C19 C14 C15 117.6(5) .
C19 C14 C13 117.2(5) .
C15 C14 C13 125.2(5) .
O3 C15 C16 120.5(5) .
O3 C15 C14 119.4(5) .
C16 C15 C14 120.0(5) .
C15 C16 C17 119.8(5) .
C15 C16 C21 124.4(5) .
C17 C16 C21 115.5(5) .
C18 C17 C16 121.7(6) .
C18 C17 H17 119.1 .
C16 C17 H17 119.1 .
C19 C18 C17 117.0(6) .
C19 C18 C20 121.3(5) .
C17 C18 C20 121.7(6) .
C18 C19 C14 123.7(5) .
C18 C19 H19 118.2 .
C14 C19 H19 118.2 .
N10 C21 C16 124.9(5) .
N10 C21 H21 117.5 .
C16 C21 H21 117.5 .
N10 C22 C23 108.6(5) .
N10 C22 H22A 110.0 .
C23 C22 H22A 110.0 .
N10 C22 H22B 110.0 .
C23 C22 H22B 110.0 .
H22A C22 H22B 108.4 .
O8 C23 C24 109.1(5) .
O8 C23 C22 110.2(4) .
C24 C23 C22 109.5(5) .
O8 C23 H23 109.3 .
C24 C23 H23 109.3 .
C22 C23 H23 109.3 .
N11 C24 C23 108.1(5) .
N11 C24 H24A 110.1 .
C23 C24 H24A 110.1 .
N11 C24 H24B 110.1 .
C23 C24 H24B 110.1 .
H24A C24 H24B 108.4 .
N11 C25 C26 125.6(5) .
N11 C25 H25 117.2 .
C26 C25 H25 117.2 .
C27 C26 C31 119.7(5) .
C27 C26 C25 116.8(5) .
C31 C26 C25 123.3(5) .
C28 C27 C26 123.2(5) .
C28 C27 H27 118.4 .
C26 C27 H27 118.4 .
C27 C28 C29 116.5(5) .
C27 C28 C32 122.8(5) .
C29 C28 C32 120.8(5) .
C28 C29 C30 123.1(5) .
C28 C29 H29 118.5 .
C30 C29 H29 118.5 .
C31 C30 C29 119.0(5) .
C31 C30 C33 124.6(5) .
C29 C30 C33 116.1(5) .
O11 C31 C30 120.7(5) .
O11 C31 C26 120.8(5) .
C30 C31 C26 118.5(5) .
N12 C33 C30 125.0(5) .
N12 C33 H33 117.5 .
C30 C33 H33 117.5 .
N12 C34 C35 106.9(5) .
N12 C34 H34A 110.3 .
C35 C34 H34A 110.3 .
N12 C34 H34B 110.3 .
C35 C34 H34B 110.3 .
H34A C34 H34B 108.6 .
O9 C35 C34 109.6(5) .
O9 C35 C36 110.0(5) .
C34 C35 C36 110.9(5) .
O9 C35 H35 108.8 .
C34 C35 H35 108.8 .
C36 C35 H35 108.8 .
N2 C36 C35 107.1(5) .
N2 C36 H36A 110.3 .
C35 C36 H36A 110.3 .
N2 C36 H36B 110.3 .
C35 C36 H36B 110.3 .
H36A C36 H36B 108.5 .
O13 N14A O15 119.3(11) .
O13 N14A O14A 116.4(10) .
O15 N14A O14A 123.7(11) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N4 1.957(5) .
Cu1 N6 1.967(5) .
Cu1 O4 1.974(4) .
Cu1 O5 1.999(4) .
Cu1 O10 2.376(4) .
Cu2 N11 1.905(5) .
Cu2 O8 1.935(4) .
Cu2 O10 1.945(4) .
Cu2 O11 1.959(4) .
Cu3 N12 1.920(5) .
Cu3 O9 1.947(4) .
Cu3 O10 1.948(4) .
Cu3 O11 1.959(4) .
Cu3 O13 2.391(5) .
Cu4 N9 1.921(5) .
Cu4 O3 1.923(4) .
Cu4 O2 1.925(4) .
Cu4 O4 1.980(4) .
Cu4 N13 2.449(5) 2_765
Cu5 N2 1.911(5) .
Cu5 O9 1.948(4) .
Cu5 O1 1.955(4) .
Cu5 O5 2.013(4) .
Cu5 O7 2.310(5) .
Cu6 N10 1.915(5) .
Cu6 O3 1.962(4) .
Cu6 O8 1.963(4) .
Cu6 O4 2.000(4) .
Cu6 O6 2.327(4) .
Cu7 O2 1.915(4) .
Cu7 N1 1.917(5) .
Cu7 O1 1.930(4) .
Cu7 O5 1.972(4) .
Cu7 O12 2.367(7) .
N1 C1 1.282(7) .
N1 C10 1.480(8) .
N2 C9 1.277(7) .
N2 C36 1.469(8) .
N4 N5 1.197(7) .
N5 N13 1.152(7) .
N6 N7 1.185(7) .
N7 N8 1.172(7) .
N9 C13 1.263(7) .
N9 C12 1.471(7) .
N10 C21 1.288(7) .
N10 C22 1.466(7) .
N11 C25 1.303(7) .
N11 C24 1.480(7) .
N12 C33 1.285(7) .
N12 C34 1.476(7) .
N13 Cu4 2.449(5) 2_765
O1 C7 1.349(7) .
O2 C11 1.440(7) .
O3 C15 1.346(7) .
O6 C38 1.420(8) .
O7 C39 1.384(10) .
O8 C23 1.449(7) .
O9 C35 1.437(7) .
O10 C37 1.443(7) .
O11 C31 1.336(6) .
O13 N14A 1.211(12) .
O15 N14A 1.283(12) .
C1 C2 1.435(9) .
C1 H1 0.9500 .
C2 C3 1.406(8) .
C2 C7 1.439(8) .
C3 C4 1.399(10) .
C3 H3 0.9500 .
C4 C5 1.365(9) .
C4 C8 1.498(9) .
C5 C6 1.391(8) .
C5 H5 0.9500 .
C6 C7 1.416(9) .
C6 C9 1.458(9) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9 0.9500 .
C10 C11 1.516(8) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C12 1.526(8) .
C11 H11 1.0000 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.457(8) .
C13 H13 0.9500 .
C14 C19 1.406(8) .
C14 C15 1.416(7) .
C15 C16 1.394(8) .
C16 C17 1.403(8) .
C16 C21 1.459(8) .
C17 C18 1.398(8) .
C17 H17 0.9500 .
C18 C19 1.385(8) .
C18 C20 1.518(8) .
C19 H19 0.9500 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21 0.9500 .
C22 C23 1.521(8) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.514(9) .
C23 H23 1.0000 .
C24 H24A 0.9900 .
C24 H24B 0.9900 .
C25 C26 1.447(8) .
C25 H25 0.9500 .
C26 C27 1.399(8) .
C26 C31 1.422(8) .
C27 C28 1.384(8) .
C27 H27 0.9500 .
C28 C29 1.399(8) .
C28 C32 1.499(8) .
C29 C30 1.417(8) .
C29 H29 0.9500 .
C30 C31 1.412(8) .
C30 C33 1.451(8) .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 H33 0.9500 .
C34 C35 1.510(9) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 C36 1.518(8) .
C35 H35 1.0000 .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
N14A O14A 1.305(15) .
N14B O14B 1.34(2) .
