#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:03:15 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179738 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/34/7003416.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_7003416
loop_
_publ_author_name
'Chan, Zhi-Kai'
'Lin, Chia-Her'
'Wang, Chih-Chieh'
'Chen, Jhy-Der'
'Wang, Ju-Chun'
'Liu, C. W.'
_publ_section_title
;
 Syntheses, structures and magnetism of linear tri- and tetra-copper
 chains containing anions of
 N,N′-bis(pyrimidine-2-yl)formamidine
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2183
_journal_page_last               2189
_journal_paper_doi               10.1039/b715995a
_journal_year                    2008
_chemical_formula_sum            'C38 H33 Cu3 N27 O7'
_chemical_formula_weight         1170.53
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.8830(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.6294(4)
_cell_length_b                   11.9689(4)
_cell_length_c                   32.9002(11)
_cell_measurement_temperature    295(2)
_cell_volume                     4536.1(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      273(2)
_diffrn_measured_fraction_theta_full 0.934
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0420
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35714
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    1.477
_exptl_absorpt_correction_T_max  0.9453
_exptl_absorpt_correction_T_min  0.6510
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2372
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.364
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0476
_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)+(0.0890P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1361
_reflns_number_gt                5414
_reflns_number_total             7488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b715995a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               7003416
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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 0.76149(4) 0.72549(4) 1.025291(17) 0.03493(17) Uani 1 1 d . . .
Cu2 Cu 0.68884(5) 0.76383(4) 0.940730(18) 0.04004(18) Uani 1 1 d . . .
Cu3 Cu 0.66012(5) 0.80812(4) 0.857548(17) 0.03927(18) Uani 1 1 d . . .
N1 N 0.7804(4) 0.9197(3) 0.81417(12) 0.0479(10) Uani 1 1 d . . .
N2 N 0.9202(4) 1.0326(4) 0.85558(13) 0.0542(11) Uani 1 1 d . . .
N3 N 0.7829(3) 0.9166(3) 0.88260(11) 0.0356(9) Uani 1 1 d . . .
N4 N 0.7834(3) 0.9019(3) 0.95240(10) 0.0318(8) Uani 1 1 d . . .
N5 N 0.8519(3) 1.0582(3) 0.99156(11) 0.0379(9) Uani 1 1 d . . .
N6 N 0.8006(3) 0.8910(3) 1.02368(10) 0.0309(8) Uani 1 1 d . . .
N7 N 0.5365(3) 0.6884(3) 0.84884(11) 0.0358(9) Uani 1 1 d . . .
N8 N 0.4568(3) 0.5227(3) 0.87338(12) 0.0491(10) Uani 1 1 d . . .
N9 N 0.5886(3) 0.6341(3) 0.91636(10) 0.0312(8) Uani 1 1 d . . .
N10 N 0.6543(3) 0.5843(3) 0.98071(10) 0.0306(8) Uani 1 1 d . . .
N11 N 0.6475(3) 0.4036(3) 1.01099(11) 0.0339(8) Uani 1 1 d . . .
N12 N 0.7440(3) 0.5613(3) 1.04476(10) 0.0334(8) Uani 1 1 d . . .
N13 N 0.5335(3) 0.9247(3) 0.84477(11) 0.0402(9) Uani 1 1 d . . .
N14 N 0.3826(3) 0.9990(3) 0.87847(13) 0.0497(10) Uani 1 1 d . . .
N15 N 0.5341(3) 0.8822(3) 0.91140(11) 0.0338(8) Uani 1 1 d . . .
N16 N 0.5629(3) 0.8271(3) 0.97632(10) 0.0307(8) Uani 1 1 d . . .
N17 N 0.4281(3) 0.8559(3) 1.02260(12) 0.0377(9) Uani 1 1 d . . .
N18 N 0.6090(3) 0.7641(3) 1.04255(11) 0.0330(8) Uani 1 1 d . . .
N19 N 0.7810(3) 0.6878(3) 0.85783(11) 0.0360(9) Uani 1 1 d . . .
N20 N 0.9403(3) 0.5760(3) 0.88700(11) 0.0425(10) Uani 1 1 d . . .
N21 N 0.8318(3) 0.6821(3) 0.92907(10) 0.0306(8) Uani 1 1 d . . .
N22 N 0.8997(3) 0.6849(3) 0.99830(10) 0.0304(8) Uani 1 1 d . . .
N23 N 1.0972(3) 0.6459(3) 1.02314(11) 0.0373(9) Uani 1 1 d . . .
N24 N 0.9617(3) 0.7070(3) 1.06602(11) 0.0342(9) Uani 1 1 d . . .
C1 C 0.8225(5) 0.9559(5) 0.78033(17) 0.0610(15) Uani 1 1 d . . .
H1B H 0.7896 0.9303 0.7546 0.073 Uiso 1 1 calc R . .
C2 C 0.9130(6) 1.0295(5) 0.7833(2) 0.0735(18) Uani 1 1 d . . .
H2B H 0.9433 1.0535 0.7601 0.088 Uiso 1 1 calc R . .
C3 C 0.9570(6) 1.0664(5) 0.8210(2) 0.0698(17) Uani 1 1 d . . .
H3A H 1.0167 1.1186 0.8230 0.084 Uiso 1 1 calc R . .
C4 C 0.8317(4) 0.9616(4) 0.84924(14) 0.0394(11) Uani 1 1 d . . .
C5 C 0.8195(4) 0.9508(4) 0.91971(13) 0.0344(10) Uani 1 1 d . . .
H5B H 0.8716 1.0100 0.9236 0.041 Uiso 1 1 calc R . .
C6 C 0.8140(3) 0.9524(3) 0.99020(13) 0.0306(10) Uani 1 1 d . . .
C7 C 0.8752(4) 1.1043(4) 1.02842(15) 0.0426(12) Uani 1 1 d . . .
H7A H 0.9025 1.1774 1.0302 0.051 Uiso 1 1 calc R . .
C8 C 0.8612(4) 1.0497(4) 1.06408(15) 0.0448(12) Uani 1 1 d . . .
H8B H 0.8759 1.0845 1.0895 0.054 Uiso 1 1 calc R . .
C9 C 0.8244(4) 0.9418(4) 1.06004(14) 0.0387(11) Uani 1 1 d . . .
H9A H 0.8155 0.9017 1.0836 0.046 Uiso 1 1 calc R . .
C10 C 0.4683(4) 0.6739(4) 0.81242(14) 0.0466(12) Uani 1 1 d . . .
H10A H 0.4711 0.7265 0.7918 0.056 Uiso 1 1 calc R . .
C11 C 0.3962(5) 0.5852(5) 0.80518(16) 0.0592(15) Uani 1 1 d . . .
H11B H 0.3497 0.5754 0.7801 0.071 Uiso 1 1 calc R . .
C12 C 0.3951(5) 0.5098(5) 0.83696(16) 0.0602(15) Uani 1 1 d . . .
H12A H 0.3483 0.4468 0.8324 0.072 Uiso 1 1 calc R . .
C13 C 0.5254(4) 0.6126(4) 0.87867(13) 0.0344(10) Uani 1 1 d . . .
C14 C 0.5942(3) 0.5576(4) 0.94590(13) 0.0334(10) Uani 1 1 d . . .
H14B H 0.5571 0.4888 0.9418 0.040 Uiso 1 1 calc R . .
C15 C 0.6788(3) 0.5109(3) 1.01254(13) 0.0297(9) Uani 1 1 d . . .
C16 C 0.6899(4) 0.3431(4) 1.04382(15) 0.0414(11) Uani 1 1 d . . .
H16A H 0.6723 0.2673 1.0437 0.050 Uiso 1 1 calc R . .
C17 C 0.7579(4) 0.3863(4) 1.07776(15) 0.0447(12) Uani 1 1 d . . .
H17B H 0.7857 0.3417 1.1001 0.054 Uiso 1 1 calc R . .
C18 C 0.7827(4) 0.4981(4) 1.07700(14) 0.0419(11) Uani 1 1 d . . .
H18A H 0.8275 0.5305 1.0995 0.050 Uiso 1 1 calc R . .
C19 C 0.4907(5) 0.9777(4) 0.80972(16) 0.0575(14) Uani 1 1 d . . .
H19A H 0.5283 0.9717 0.7866 0.069 Uiso 1 1 calc R . .
C20 C 0.3916(5) 1.0405(5) 0.80832(17) 0.0660(16) Uani 1 1 d . . .
H20B H 0.3598 1.0765 0.7843 0.079 Uiso 1 1 calc R . .
C21 C 0.3416(5) 1.0483(5) 0.84316(18) 0.0617(15) Uani 1 1 d . . .
H21A H 0.2743 1.0908 0.8423 0.074 Uiso 1 1 calc R . .
C22 C 0.4786(4) 0.9389(4) 0.87749(14) 0.0377(11) Uani 1 1 d . . .
C23 C 0.4998(4) 0.8857(3) 0.94698(14) 0.0358(11) Uani 1 1 d . . .
H23B H 0.4350 0.9266 0.9518 0.043 Uiso 1 1 calc R . .
C24 C 0.5300(4) 0.8174(3) 1.01449(14) 0.0337(10) Uani 1 1 d . . .
C25 C 0.4013(4) 0.8339(4) 1.05974(16) 0.0449(12) Uani 1 1 d . . .
H25A H 0.3304 0.8600 1.0660 0.054 Uiso 1 1 calc R . .
C26 C 0.4710(4) 0.7753(4) 1.08960(16) 0.0460(12) Uani 1 1 d . . .
H26A H 0.4482 0.7589 1.1150 0.055 Uiso 1 1 calc R . .
C27 C 0.5778(4) 0.7423(4) 1.07921(15) 0.0407(11) Uani 1 1 d . . .
H27A H 0.6290 0.7039 1.0985 0.049 Uiso 1 1 calc R . .
C28 C 0.7986(4) 0.6531(4) 0.82047(14) 0.0451(12) Uani 1 1 d . . .
H28A H 0.7505 0.6798 0.7976 0.054 Uiso 1 1 calc R . .
C29 C 0.8848(5) 0.5800(4) 0.81490(15) 0.0528(14) Uani 1 1 d . . .
H29A H 0.8955 0.5549 0.7889 0.063 Uiso 1 1 calc R . .
C30 C 0.9549(5) 0.5452(4) 0.84937(15) 0.0537(14) Uani 1 1 d . . .
H30A H 1.0161 0.4974 0.8462 0.064 Uiso 1 1 calc R . .
C31 C 0.8528(4) 0.6468(3) 0.89049(13) 0.0312(10) Uani 1 1 d . . .
C32 C 0.9132(4) 0.6617(3) 0.96059(13) 0.0301(10) Uani 1 1 d . . .
H32A H 0.9827 0.6295 0.9555 0.036 Uiso 1 1 calc R . .
C33 C 0.9920(4) 0.6766(3) 1.03045(13) 0.0304(10) Uani 1 1 d . . .
C34 C 1.1781(4) 0.6479(4) 1.05612(14) 0.0438(12) Uani 1 1 d . . .
H34A H 1.2531 0.6264 1.0528 0.053 Uiso 1 1 calc R . .
C35 C 1.1580(4) 0.6794(4) 1.09432(15) 0.0500(13) Uani 1 1 d . . .
H35A H 1.2168 0.6813 1.1165 0.060 Uiso 1 1 calc R . .
C36 C 1.0456(4) 0.7080(4) 1.09800(14) 0.0400(11) Uani 1 1 d . . .
H36A H 1.0274 0.7287 1.1236 0.048 Uiso 1 1 calc R . .
N25 N 1.1099(12) 0.7968(6) 0.8457(2) 0.185(5) Uani 1 1 d . . .
C37 C 1.1291(9) 0.8091(10) 0.7686(3) 0.158(5) Uani 1 1 d . . .
H37A H 1.1950 0.7685 0.7618 0.237 Uiso 1 1 calc R . .
H37B H 1.1359 0.8863 0.7614 0.237 Uiso 1 1 calc R . .
H37C H 1.0594 0.7786 0.7537 0.237 Uiso 1 1 calc R . .
C38 C 1.1243(9) 0.7998(7) 0.8126(3) 0.115(3) Uani 1 1 d . . .
N26 N 0.1581(4) 0.3065(5) 0.80874(19) 0.0671(14) Uani 1 1 d . . .
N27 N -0.3423(7) 0.2487(6) 0.80231(16) 0.144(4) Uani 1 1 d D . .
O1 O 0.1571(5) 0.2258(4) 0.78598(15) 0.0914(15) Uani 1 1 d . . .
O2 O 0.1342(6) 0.4013(5) 0.7950(2) 0.129(2) Uani 1 1 d . . .
O3 O 0.1816(5) 0.2960(5) 0.84557(17) 0.0985(16) Uani 1 1 d . . .
O4 O -0.4134(11) 0.2393(15) 0.8260(3) 0.514(7) Uani 1 1 d D . .
O5 O -0.2588(9) 0.3098(9) 0.8108(2) 0.407(13) Uani 1 1 d D . .
O6 O -0.3580(7) 0.2021(5) 0.76915(15) 0.161(3) Uani 1 1 d D . .
O7 O -0.0994(5) 0.3060(5) 0.75531(18) 0.127(2) Uani 1 1 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'
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
_geom_angle_publ_flag
N18 Cu1 N22 170.21(14) . . ?
N18 Cu1 N6 89.57(14) . . ?
N22 Cu1 N6 91.64(14) . . ?
N18 Cu1 N12 90.17(14) . . ?
N22 Cu1 N12 91.48(14) . . ?
N6 Cu1 N12 163.13(14) . . ?
N18 Cu1 N10 86.05(13) . . ?
N22 Cu1 N10 86.62(12) . . ?
N6 Cu1 N10 138.55(12) . . ?
N12 Cu1 N10 58.22(12) . . ?
N18 Cu1 Cu2 94.89(10) . . ?
N22 Cu1 Cu2 75.69(10) . . ?
N6 Cu1 Cu2 81.62(10) . . ?
N12 Cu1 Cu2 115.21(10) . . ?
N10 Cu1 Cu2 57.82(8) . . ?
N4 Cu2 N21 89.51(14) . . ?
N4 Cu2 N9 167.95(14) . . ?
N21 Cu2 N9 89.87(13) . . ?
N4 Cu2 N16 90.11(14) . . ?
N21 Cu2 N16 157.57(13) . . ?
N9 Cu2 N16 95.01(13) . . ?
N4 Cu2 N15 87.19(13) . . ?
N21 Cu2 N15 143.97(13) . . ?
N9 Cu2 N15 86.24(13) . . ?
N16 Cu2 N15 58.37(13) . . ?
N4 Cu2 Cu3 91.17(10) . . ?
N21 Cu2 Cu3 83.99(10) . . ?
N9 Cu2 Cu3 76.80(10) . . ?
N16 Cu2 Cu3 118.44(9) . . ?
N15 Cu2 Cu3 60.24(9) . . ?
N4 Cu2 Cu1 82.11(10) . . ?
N21 Cu2 Cu1 88.02(10) . . ?
N9 Cu2 Cu1 109.90(10) . . ?
N16 Cu2 Cu1 69.73(9) . . ?
N15 Cu2 Cu1 126.87(9) . . ?
Cu3 Cu2 Cu1 169.60(3) . . ?
N19 Cu3 N3 90.23(15) . . ?
N19 Cu3 N7 88.62(15) . . ?
N3 Cu3 N7 164.20(14) . . ?
N19 Cu3 N13 168.38(15) . . ?
N3 Cu3 N13 95.44(15) . . ?
N7 Cu3 N13 88.64(15) . . ?
N19 Cu3 Cu2 82.45(10) . . ?
N3 Cu3 Cu2 74.73(10) . . ?
N7 Cu3 Cu2 89.51(10) . . ?
N13 Cu3 Cu2 108.82(11) . . ?
C4 N1 C1 115.3(5) . . ?
C4 N2 C3 113.1(5) . . ?
C5 N3 C4 119.7(4) . . ?
C5 N3 Cu3 134.9(3) . . ?
C4 N3 Cu3 105.4(3) . . ?
C5 N4 C6 117.3(4) . . ?
C5 N4 Cu2 115.6(3) . . ?
C6 N4 Cu2 127.1(3) . . ?
C7 N5 C6 116.6(4) . . ?
C9 N6 C6 116.7(4) . . ?
C9 N6 Cu1 116.0(3) . . ?
C6 N6 Cu1 127.0(3) . . ?
C10 N7 C13 116.9(4) . . ?
C10 N7 Cu3 122.3(3) . . ?
C13 N7 Cu3 120.5(3) . . ?
C12 N8 C13 116.9(4) . . ?
C14 N9 C13 119.7(4) . . ?
C14 N9 Cu2 105.6(3) . . ?
C13 N9 Cu2 134.6(3) . . ?
C14 N10 C15 123.2(4) . . ?
C14 N10 Cu1 149.7(3) . . ?
C15 N10 Cu1 87.1(2) . . ?
C15 N11 C16 115.0(4) . . ?
C18 N12 C15 117.5(4) . . ?
C18 N12 Cu1 138.1(3) . . ?
C15 N12 Cu1 104.3(3) . . ?
C22 N13 C19 117.9(4) . . ?
C22 N13 Cu3 109.5(3) . . ?
C19 N13 Cu3 132.2(4) . . ?
C21 N14 C22 114.8(4) . . ?
C23 N15 C22 123.1(4) . . ?
C23 N15 Cu2 87.8(3) . . ?
C22 N15 Cu2 149.0(3) . . ?
C23 N16 C24 121.1(4) . . ?
C23 N16 Cu2 98.1(3) . . ?
C24 N16 Cu2 140.6(3) . . ?
C25 N17 C24 116.3(4) . . ?
C27 N18 C24 117.5(4) . . ?
C27 N18 Cu1 125.3(3) . . ?
C24 N18 Cu1 117.3(3) . . ?
C28 N19 C31 117.3(4) . . ?
C28 N19 Cu3 114.4(3) . . ?
C31 N19 Cu3 128.0(3) . . ?
C30 N20 C31 116.8(4) . . ?
C32 N21 C31 117.5(4) . . ?
C32 N21 Cu2 117.4(3) . . ?
C31 N21 Cu2 125.1(3) . . ?
C32 N22 C33 121.6(4) . . ?
C32 N22 Cu1 133.2(3) . . ?
C33 N22 Cu1 105.1(3) . . ?
C33 N23 C34 114.3(4) . . ?
C33 N24 C36 116.5(4) . . ?
N1 C1 C2 120.8(5) . . ?
C3 C2 C1 118.0(6) . . ?
N2 C3 C2 124.0(6) . . ?
N1 C4 N2 128.8(5) . . ?
N1 C4 N3 110.7(4) . . ?
N2 C4 N3 120.5(4) . . ?
N3 C5 N4 121.1(4) . . ?
N5 C6 N6 124.2(4) . . ?
N5 C6 N4 119.1(4) . . ?
N6 C6 N4 116.8(4) . . ?
N5 C7 C8 123.4(4) . . ?
C9 C8 C7 116.1(4) . . ?
N6 C9 C8 122.9(4) . . ?
N7 C10 C11 122.0(5) . . ?
C10 C11 C12 116.6(5) . . ?
N8 C12 C11 123.4(5) . . ?
N8 C13 N7 124.0(4) . . ?
N8 C13 N9 120.2(4) . . ?
N7 C13 N9 115.8(4) . . ?
N10 C14 N9 116.2(4) . . ?
N11 C15 N12 125.3(4) . . ?
N11 C15 N10 124.2(4) . . ?
N12 C15 N10 110.4(3) . . ?
N11 C16 C17 123.9(4) . . ?
C18 C17 C16 116.8(4) . . ?
N12 C18 C17 121.4(4) . . ?
N13 C19 C20 119.7(5) . . ?
C21 C20 C19 117.7(5) . . ?
N14 C21 C20 124.2(5) . . ?
N14 C22 N13 125.7(4) . . ?
N14 C22 N15 122.9(4) . . ?
N13 C22 N15 111.4(4) . . ?
N15 C23 N16 115.7(4) . . ?
N17 C24 N16 121.5(4) . . ?
N17 C24 N18 124.0(4) . . ?
N16 C24 N18 114.4(4) . . ?
N17 C25 C26 124.6(4) . . ?
C25 C26 C27 115.3(5) . . ?
N18 C27 C26 122.1(4) . . ?
N19 C28 C29 122.0(4) . . ?
C28 C29 C30 116.7(5) . . ?
N20 C30 C29 123.5(5) . . ?
N20 C31 N19 123.5(4) . . ?
N20 C31 N21 120.0(4) . . ?
N19 C31 N21 116.5(4) . . ?
N22 C32 N21 122.6(4) . . ?
N24 C33 N23 126.9(4) . . ?
N24 C33 N22 112.3(4) . . ?
N23 C33 N22 120.7(4) . . ?
N23 C34 C35 124.3(4) . . ?
C34 C35 C36 115.9(4) . . ?
N24 C36 C35 122.1(4) . . ?
N25 C38 C37 173.2(12) . . ?
O3 N26 O1 120.9(6) . . ?
O3 N26 O2 117.9(6) . . ?
O1 N26 O2 121.2(7) . . ?
O4 N27 O6 119.99(12) . . ?
O4 N27 O5 119.95(12) . . ?
O6 N27 O5 119.92(12) . . ?
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 N18 1.989(4) . ?
Cu1 N22 2.000(4) . ?
Cu1 N6 2.035(3) . ?
Cu1 N12 2.086(4) . ?
Cu1 N10 2.461(3) . ?
Cu1 Cu2 2.8319(8) . ?
Cu2 N4 1.992(3) . ?
Cu2 N21 2.011(4) . ?
Cu2 N9 2.039(3) . ?
Cu2 N16 2.136(4) . ?
Cu2 N15 2.388(3) . ?
Cu2 Cu3 2.7625(8) . ?
Cu3 N19 2.011(4) . ?
Cu3 N3 2.020(4) . ?
Cu3 N7 2.022(4) . ?
Cu3 N13 2.030(4) . ?
N1 C4 1.323(6) . ?
N1 C1 1.348(6) . ?
N2 C4 1.329(6) . ?
N2 C3 1.332(7) . ?
N3 C5 1.303(5) . ?
N3 C4 1.410(6) . ?
N4 C5 1.342(5) . ?
N4 C6 1.385(5) . ?
N5 C7 1.326(6) . ?
N5 C6 1.340(5) . ?
N6 C9 1.337(5) . ?
N6 C6 1.351(5) . ?
N7 C10 1.354(5) . ?
N7 C13 1.355(5) . ?
N8 C12 1.319(6) . ?
N8 C13 1.337(6) . ?
N9 C14 1.331(5) . ?
N9 C13 1.376(5) . ?
N10 C14 1.297(5) . ?
N10 C15 1.367(5) . ?
N11 C15 1.333(5) . ?
N11 C16 1.337(5) . ?
N12 C18 1.330(5) . ?
N12 C15 1.357(5) . ?
N13 C22 1.335(6) . ?
N13 C19 1.351(6) . ?
N14 C21 1.331(6) . ?
N14 C22 1.332(6) . ?
N15 C23 1.288(6) . ?
N15 C22 1.387(5) . ?
N16 C23 1.330(5) . ?
N16 C24 1.366(6) . ?
N17 C25 1.328(6) . ?
N17 C24 1.332(6) . ?
N18 C27 1.332(6) . ?
N18 C24 1.367(5) . ?
N19 C28 1.340(6) . ?
N19 C31 1.359(5) . ?
N20 C30 1.325(6) . ?
N20 C31 1.342(5) . ?
N21 C32 1.327(5) . ?
N21 C31 1.391(5) . ?
N22 C32 1.302(5) . ?
N22 C33 1.403(5) . ?
N23 C33 1.330(5) . ?
N23 C34 1.335(5) . ?
N24 C33 1.319(5) . ?
N24 C36 1.333(6) . ?
C1 C2 1.366(8) . ?
C2 C3 1.349(8) . ?
C7 C8 1.372(6) . ?
C8 C9 1.361(6) . ?
C10 C11 1.354(7) . ?
C11 C12 1.382(7) . ?
C16 C17 1.378(7) . ?
C17 C18 1.369(6) . ?
C19 C20 1.370(8) . ?
C20 C21 1.358(8) . ?
C25 C26 1.378(7) . ?
C26 C27 1.389(7) . ?
C28 C29 1.362(7) . ?
C29 C30 1.367(7) . ?
C34 C35 1.363(7) . ?
C35 C36 1.373(7) . ?
N25 C38 1.125(11) . ?
C37 C38 1.460(12) . ?
N26 O3 1.212(7) . ?
N26 O1 1.221(6) . ?
N26 O2 1.240(7) . ?
N27 O4 1.2162(9) . ?
N27 O6 1.2166(9) . ?
N27 O5 1.2172(9) . ?
