#------------------------------------------------------------------------------
#$Date: 2016-02-14 04:40:26 +0000 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/8/00/00/8000045.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_8000045
loop_
_publ_author_name
'Keita Osanai'
'Takayuki Ishida'
'Takashi Nogami'
_publ_section_title
;
 Structure and Magnetic Properties of a Honeycomb-like Copper(II)
 Complex Containing 4-Aminopyrimidine and Methoxide Bridges
;
_journal_issue                   4
_journal_name_full               'Chemistry Letters'
_journal_page_first              620
_journal_paper_doi               10.1246/cl.2005.620
_journal_volume                  34
_journal_year                    2005
_chemical_formula_moiety         'C6 H12 Cu N4 O6 '
_chemical_formula_sum            'C6 H12 Cu N4 O6'
_chemical_formula_weight         299.73
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   24.463(6)
_cell_length_b                   24.463(6)
_cell_length_c                   10.063(4)
_cell_measurement_reflns_used    27894
_cell_measurement_temperature    90.
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      1.7
_cell_volume                     5215(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 1.0000
_diffrn_measured_fraction_theta_max 1.0000
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            39304
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.909
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2754.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.79
_refine_diff_density_min         -0.79
_refine_ls_extinction_coef       764(68)
_refine_ls_extinction_method
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_goodness_of_fit_ref   1.960
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2665
_refine_ls_R_factor_gt           0.046
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 3.2000\s(Fo^2^)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.085
_reflns_number_gt                2206
_reflns_number_total             2666
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_original_sg_symbol_Hall     '- R 3'
_cod_original_sg_symbol_H-M      'R -3       '
_cod_original_formula_sum        'C6 H12 Cu N4 O6 '
_cod_database_code               8000045
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/3,y+2/3,z+2/3
-x+1/3,-y+2/3,-z+2/3
x+2/3,y+1/3,z+1/3
-x+2/3,-y+1/3,-z+1/3
-y,x-y,z
y,-x+y,-z
-y+1/3,x-y+2/3,z+2/3
y+1/3,-x+y+2/3,-z+2/3
-y+2/3,x-y+1/3,z+1/3
y+2/3,-x+y+1/3,-z+1/3
-x+y,-x,z
x-y,x,-z
-x+y+1/3,-x+2/3,z+2/3
x-y+1/3,x+2/3,-z+2/3
-x+y+2/3,-x+1/3,z+1/3
x-y+2/3,x+1/3,-z+1/3
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
Cu(1) Cu 0.33790(3) 0.22515(3) 0.73020(6) 0.0120(2) Uani 1.00 1 d
O(1) O 0.3841(2) 0.1812(2) 0.7153(3) 0.0143(9) Uani 1.00 1 d
O(2) O 0.4144(2) 0.3212(2) 0.6452(3) 0.019(1) Uani 1.00 1 d
O(3) O 0.3945(2) 0.2728(2) 0.4567(4) 0.038(1) Uani 1.00 1 d
O(4) O 0.4600(2) 0.3734(2) 0.4661(3) 0.028(1) Uani 1.00 1 d
O(5) O 0.109(1) 0.067(1) 0.289(3) 0.31(1) Uiso 1.00 1 d
O(6) O 0.018(5) 0.067(3) -0.131(6) 0.82(6) Uiso 1.00 1 d
O(7) O 0.078(2) 0.044(2) 0.409(4) 0.49(2) Uiso 1.00 1 d
O(8) O 0.121(2) 0.099(2) -0.017(4) 0.43(2) Uiso 1.00 1 d
N(1) N 0.2783(2) 0.2572(2) 0.7214(4) 0.013(1) Uani 1.00 1 d
N(2) N 0.2231(2) 0.2921(2) 0.5827(4) 0.012(1) Uani 1.00 1 d
N(3) N 0.1346(2) 0.2929(2) 0.6609(4) 0.018(1) Uani 1.00 1 d
N(4) N 0.4232(2) 0.3222(2) 0.5214(4) 0.019(1) Uani 1.00 1 d
C(3) C 0.1881(3) 0.2582(3) 0.8069(5) 0.016(1) Uani 1.00 1 d
C(1) C 0.2685(2) 0.2789(2) 0.6077(5) 0.013(1) Uani 1.00 1 d
C(4) C 0.2365(3) 0.2472(2) 0.8223(5) 0.015(1) Uani 1.00 1 d
C(2) C 0.1807(2) 0.2814(2) 0.6825(5) 0.013(1) Uani 1.00 1 d
C(5) C 0.4514(3) 0.2137(3) 0.7151(6) 0.022(1) Uani 1.00 1 d
H(1) H 0.2972(2) 0.2861(2) 0.5373(5) 0.014(2) Uiso 1.00 1 d
H(2) H 0.1592(3) 0.2504(3) 0.8773(5) 0.020(2) Uiso 1.00 1 d
H(3) H 0.2415(3) 0.2313(2) 0.9046(5) 0.018(2) Uiso 1.00 1 d
H(4) H 0.1048(2) 0.2851(2) 0.7293(4) 0.025(2) Uiso 1.00 1 d
H(5) H 0.1308(2) 0.3089(2) 0.5775(4) 0.025(2) Uiso 1.00 1 d
H(6) H 0.4662(3) 0.2234(3) 0.6158(6) 0.027(2) Uiso 1.00 1 d
H(7) H 0.4704(3) 0.2545(3) 0.7641(6) 0.027(2) Uiso 1.00 1 d
H(8) H 0.4644(3) 0.1865(3) 0.7451(6) 0.027(2) Uiso 1.00 1 d
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Cu(1) 0.0137(4) 0.0126(4) 0.0117(4) 0.0081(3) -0.0025(2) -0.0025(2)
O(1) 0.012(2) 0.014(2) 0.017(2) 0.008(2) -0.003(1) -0.004(1)
O(2) 0.022(2) 0.019(2) 0.012(2) 0.008(2) 0.002(1) -0.000(1)
O(3) 0.052(3) 0.019(2) 0.017(2) -0.003(2) -0.001(2) -0.007(2)
O(4) 0.035(3) 0.016(2) 0.014(2) -0.001(2) 0.003(2) 0.001(2)
N(1) 0.015(2) 0.013(2) 0.014(2) 0.008(2) -0.002(2) -0.001(2)
N(2) 0.011(2) 0.013(2) 0.012(2) 0.006(2) 0.001(2) 0.001(2)
N(3) 0.019(2) 0.028(3) 0.014(2) 0.017(2) 0.005(2) 0.006(2)
N(4) 0.019(2) 0.017(2) 0.015(2) 0.005(2) -0.001(2) -0.001(2)
C(3) 0.019(3) 0.019(3) 0.012(2) 0.010(2) 0.003(2) 0.002(2)
C(1) 0.014(2) 0.012(2) 0.010(2) 0.005(2) -0.000(2) -0.002(2)
C(4) 0.018(3) 0.017(3) 0.010(2) 0.010(2) -0.001(2) -0.001(2)
C(2) 0.014(3) 0.013(2) 0.013(2) 0.007(2) 0.001(2) 0.001(2)
C(5) 0.014(3) 0.020(3) 0.034(3) 0.010(2) -0.004(2) -0.007(2)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) Cu(1) O(2) 97.9(2) yes
O(1) Cu(1) N(1) 168.6(1) yes
O(1) Cu(1) O1(10;0;0;1) 77.15(9) yes
O(1) Cu(1) N2(8;0;0;0) 95.1(1) yes
O(2) Cu(1) N(1) 87.9(2) yes
O(2) Cu(1) O1(10;0;0;1) 123.30(9) yes
O(2) Cu(1) N2(8;0;0;0) 85.48(8) yes
N(1) Cu(1) O1(10;0;0;1) 91.4(1) yes
N(1) Cu(1) N2(8;0;0;0) 95.2(1) yes
O1(10;0;0;1) Cu(1) N2(8;0;0;0) 150.73(3) yes
C(5) O(1) Cu(1) 121.8(4) yes
N(4) O(2) Cu(1) 115.3(3) yes
C(1) N(1) C(4) 116.1(6) yes
C(1) N(1) Cu(1) 120.8(4) yes
C(4) N(1) Cu(1) 121.9(4) yes
C(1) N(2) C(2) 117.4(4) yes
C(1) N(2) Cu1(15;0;0;-1) 118.9(3) yes
C(2) N(2) Cu1(15;0;0;-1) 123.7(4) yes
C(2) N(3) H(4) 119.5(6) no
C(2) N(3) H(5) 120.5(6) no
H(4) N(3) H(5) 120.0(8) no
O(2) N(4) O(3) 119.5(4) yes
O(2) N(4) O(4) 119.3(4) yes
O(3) N(4) O(4) 121.2(4) yes
C(4) C(3) C(2) 118.7(5) yes
C(4) C(3) H(2) 121.0(7) no
C(2) C(3) H(2) 120.4(8) no
H(1) C(1) N(1) 116.9(7) no
H(1) C(1) N(2) 116.3(6) no
N(1) C(1) N(2) 126.8(5) yes
H(3) C(4) N(1) 118.6(8) no
H(3) C(4) C(3) 119.3(7) no
N(1) C(4) C(3) 122.0(5) yes
N(2) C(2) N(3) 119.2(5) yes
N(2) C(2) C(3) 119.0(6) yes
N(3) C(2) C(3) 121.8(5) yes
H(6) C(5) H(7) 108.0(7) no
H(6) C(5) H(8) 105.7(9) no
H(6) C(5) O(1) 107.4(6) no
H(7) C(5) H(8) 113.9(8) no
H(7) C(5) O(1) 113.0(7) no
H(8) C(5) O(1) 108.4(5) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Cu(1) O(1) 1.917(5) yes
Cu(1) O(2) 2.315(3) yes
Cu(1) N(1) 1.973(6) yes
O(1) C(5) 1.425(6) yes
O(2) N(4) 1.263(5) yes
O(3) N(4) 1.236(6) yes
O(4) N(4) 1.249(5) yes
O(5) O(7) 1.39(5) yes
N(1) C(1) 1.333(7) yes
N(1) C(4) 1.373(7) yes
N(2) C(1) 1.327(9) yes
N(2) C(2) 1.372(7) yes
N(3) C(2) 1.310(9) yes
N(3) H(4) 0.950(7) no
N(3) H(5) 0.950(7) no
C(3) C(4) 1.35(1) yes
C(3) C(2) 1.423(8) yes
C(3) H(2) 0.950(8) no
C(1) H(1) 0.950(7) no
C(4) H(3) 0.950(8) no
C(5) H(6) 1.049(8) no
C(5) H(7) 0.995(8) no
C(5) H(8) 0.92(1) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_2
Cu(1) O(1) 1.917(5) yes 55501
Cu(1) O(2) 2.315(3) yes 55501
Cu(1) O(3) 3.039(4) yes 55501
Cu(1) N(1) 1.973(6) yes 55501
Cu(1) N(2) 2.088(4) yes 55508
Cu(1) N(3) 3.226(5) yes 55508
Cu(1) N(4) 3.074(4) yes 55501
Cu(1) C(1) 2.891(7) yes 55501
Cu(1) C(1) 2.966(5) yes 55508
Cu(1) C(4) 2.940(7) yes 55501
Cu(1) C(2) 3.070(5) yes 55508
Cu(1) C(5) 2.930(7) yes 55501
Cu(1) H(1) 2.911(6) no 55501
Cu(1) H(1) 2.924(5) no 55508
Cu(1) H(3) 3.002(6) no 55501
Cu(1) H(5) 2.702(6) no 55508
Cu(1) H(6) 3.363(7) no 55501
Cu(1) H(7) 2.969(6) no 55501
O(1) Cu(1) 1.917(5) yes 55501
O(1) O(2) 3.201(6) yes 55501
O(1) O(3) 3.361(6) yes 55501
O(1) N(2) 2.958(6) yes 55508
O(1) N(3) 2.815(5) yes 55508
O(1) C(2) 3.270(6) yes 55508
O(1) H(4) 3.557(5) no 55508
O(1) H(5) 2.068(5) no 55508
O(1) H(6) 2.007(6) no 55501
O(1) H(7) 2.032(5) no 55501
O(1) H(8) 1.926(8) no 55501
O(2) Cu(1) 2.315(3) yes 55501
O(2) O(1) 3.201(6) yes 55501
O(2) O(3) 2.159(5) yes 55501
O(2) O(4) 2.168(5) yes 55501
O(2) N(1) 2.985(6) yes 55501
O(2) N(2) 2.993(5) yes 55508
O(2) C(1) 3.202(7) yes 55501
O(2) C(1) 3.051(6) yes 55508
O(2) C(5) 3.257(9) yes 55501
O(2) H(1) 2.770(7) no 55501
O(2) H(1) 2.573(6) no 55508
O(2) H(6) 3.232(9) no 55501
O(2) H(7) 2.866(9) no 55501
O(3) Cu(1) 3.039(4) yes 55501
O(3) O(1) 3.361(6) yes 55501
O(3) O(2) 2.159(5) yes 55501
O(3) O(4) 2.165(5) yes 55501
O(3) C(1) 3.506(9) yes 55501
O(3) C(5) 3.577(9) yes 55501
O(3) H(1) 2.684(9) no 55501
O(3) H(6) 3.035(9) no 55501
O(4) O(2) 2.168(5) yes 55501
O(4) O(3) 2.165(5) yes 55501
O(4) O(8) 3.25(4) yes 55508
O(4) H(1) 3.526(7) no 55501
O(5) O(6) 3.57(7) yes 55504
O(5) O(6) 1.82(8) yes 55505
O(5) O(8) 3.15(5) yes 55501
O(5) O(8) 3.43(5) yes 55505
O(6) O(5) 3.57(7) yes 55504
O(6) O(5) 1.82(7) yes 55506
O(6) O(6) 2.55(8) yes 55502
O(6) O(6) 2.6(2) yes 55503
O(6) O(6) 3.0(1) yes 55505
O(6) O(6) 3.0(1) yes 55506
O(6) O(7) 2.82(7) yes 55506
O(6) O(8) 2.5(1) yes 55501
O(6) O(8) 2.7(1) yes 55502
O(6) O(8) 1.95(9) yes 55506
O(7) O(6) 2.82(7) yes 55505
O(7) O(7) 2.88(6) yes 55502
O(7) O(7) 2.88(5) yes 55503
O(8) O(5) 3.15(5) yes 55501
O(8) O(5) 3.43(5) yes 55506
O(8) O(6) 2.5(1) yes 55501
O(8) O(6) 2.75(7) yes 55503
O(8) O(6) 1.95(7) yes 55505
O(8) O(8) 2.75(6) yes 55505
O(8) O(8) 2.75(6) yes 55506
O(8) H(6) 3.24(4) no 55510
N(1) Cu(1) 1.973(6) yes 55501
N(1) O(2) 2.985(6) yes 55501
N(1) N(2) 2.378(7) yes 55501
N(1) N(2) 2.999(7) yes 55508
N(1) C(3) 2.381(9) yes 55501
N(1) C(1) 3.215(6) yes 55508
N(1) C(2) 2.761(9) yes 55501
N(1) H(1) 1.955(6) no 55501
N(1) H(1) 2.779(6) no 55508
N(1) H(2) 3.240(8) no 55501
N(1) H(3) 2.010(6) no 55501
N(2) O(4) 3.482(5) yes 55508
N(2) N(1) 2.378(7) yes 55501
N(2) N(3) 2.313(8) yes 55501
N(2) C(3) 2.409(6) yes 55501
N(2) C(4) 2.736(7) yes 55501
N(2) H(1) 1.944(8) no 55501
N(2) H(2) 3.268(6) no 55501
N(2) H(4) 3.176(7) no 55501
N(2) H(5) 2.491(8) no 55501
N(3) N(2) 2.313(8) yes 55501
N(3) C(3) 2.388(9) yes 55501
N(3) C(1) 3.502(9) yes 55501
N(3) C(4) 3.590(9) yes 55501
N(3) H(2) 2.610(8) no 55501
N(4) Cu(1) 3.074(4) yes 55501
N(4) C(1) 3.491(8) yes 55501
N(4) H(1) 2.753(8) no 55501
N(4) H(6) 3.22(1) no 55501
N(4) H(7) 3.458(9) no 55501
C(3) O(3) 3.224(6) yes 55515
C(3) O(4) 3.479(6) yes 55508
C(3) N(1) 2.381(9) yes 55501
C(3) N(2) 2.409(6) yes 55501
C(3) N(3) 2.388(9) yes 55501
C(3) C(1) 2.674(8) yes 55501
C(3) H(3) 1.99(1) no 55501
C(3) H(4) 2.556(9) no 55501
C(3) H(5) 3.252(8) no 55501
C(1) Cu(1) 2.891(7) yes 55501
C(1) O(2) 3.202(7) yes 55501
C(1) O(3) 3.506(9) yes 55501
C(1) N(3) 3.502(9) yes 55501
C(1) N(4) 3.491(8) yes 55501
C(1) C(3) 2.674(8) yes 55501
C(1) C(4) 2.296(6) yes 55501
C(1) C(2) 2.306(9) yes 55501
C(1) H(1) 3.562(7) no 55508
C(1) H(3) 3.155(7) no 55501
C(4) Cu(1) 2.940(7) yes 55501
C(4) O(3) 3.209(7) yes 55515
C(4) O(4) 3.326(6) yes 55515
C(4) N(2) 2.736(7) yes 55501
C(4) N(2) 3.326(8) yes 55508
C(4) N(3) 3.590(9) yes 55501
C(4) C(1) 2.296(6) yes 55501
C(4) C(1) 3.422(7) yes 55508
C(4) C(2) 2.384(9) yes 55501
C(4) H(1) 3.150(7) no 55501
C(4) H(1) 3.152(7) no 55508
C(4) H(2) 2.01(1) no 55501
C(2) O(4) 3.335(6) yes 55508
C(2) N(1) 2.761(9) yes 55501
C(2) C(1) 2.306(9) yes 55501
C(2) C(4) 2.384(9) yes 55501
C(2) H(1) 3.153(9) no 55501
C(2) H(2) 2.073(7) no 55501
C(2) H(3) 3.247(9) no 55501
C(2) H(4) 1.961(9) no 55501
C(2) H(5) 1.970(9) no 55501
C(5) Cu(1) 2.930(7) yes 55501
C(5) O(2) 3.257(9) yes 55501
C(5) O(3) 3.577(9) yes 55501
C(5) N(2) 3.388(9) yes 55508
C(5) N(3) 3.254(7) yes 55508
C(5) C(2) 3.569(8) yes 55508
C(5) H(5) 2.809(7) no 55508
H(1) Cu(1) 2.911(6) no 55501
H(1) O(2) 2.770(7) no 55501
H(1) O(3) 2.684(9) no 55501
H(1) O(4) 3.526(7) no 55501
H(1) N(1) 1.955(6) no 55501
H(1) N(2) 1.944(8) no 55501
H(1) N(4) 2.753(8) no 55501
H(1) C(4) 3.150(7) no 55501
H(1) C(2) 3.153(9) no 55501
H(2) O(3) 2.717(6) no 55515
H(2) N(1) 3.240(8) no 55501
H(2) N(2) 3.268(6) no 55501
H(2) N(3) 2.610(8) no 55501
H(2) C(4) 2.01(1) no 55501
H(2) C(2) 2.073(7) no 55501
H(3) Cu(1) 3.002(6) no 55501
H(3) O(3) 2.667(7) no 55515
H(3) O(4) 2.393(6) no 55515
H(3) N(1) 2.010(6) no 55501
H(3) N(2) 2.936(8) no 55508
H(3) N(4) 2.888(6) no 55515
H(3) C(3) 1.99(1) no 55501
H(3) C(1) 3.155(7) no 55501
H(3) C(1) 3.153(7) no 55508
H(3) C(2) 3.247(9) no 55501
H(4) N(2) 3.176(7) no 55501
H(4) C(3) 2.556(9) no 55501
H(4) C(2) 1.961(9) no 55501
H(5) N(2) 2.491(8) no 55501
H(5) C(3) 3.252(8) no 55501
H(5) C(2) 1.970(9) no 55501
H(6) Cu(1) 3.363(7) no 55501
H(6) O(1) 2.007(6) no 55501
H(6) O(2) 3.232(9) no 55501
H(6) O(3) 3.035(9) no 55501
H(6) O(5) 3.52(2) no 55508
H(6) O(8) 3.24(4) no 55510
H(6) N(4) 3.22(1) no 55501
H(7) Cu(1) 2.969(6) no 55501
H(7) O(1) 2.032(5) no 55501
H(7) O(2) 2.866(9) no 55501
H(7) O(5) 3.38(2) no 55508
H(7) O(7) 3.35(3) no 55508
H(7) N(2) 2.909(8) no 55508
H(7) N(3) 3.184(7) no 55508
H(7) N(4) 3.458(9) no 55501
H(7) C(2) 3.152(8) no 55508
H(8) O(1) 1.926(8) no 55501
H(8) O(7) 3.59(4) no 55509
H(8) N(3) 3.265(8) no 55508
Cu(1) O(1) 1.969(3) yes 55610
Cu(1) N(2) 2.088(4) yes 55508
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
O(2) Cu(1) O(1) C(5) 25.3(4) yes
N(1) Cu(1) O(1) C(5) 144.9(5) yes
O1(10;0;0;1) Cu(1) O(1) C(5) 147.8(4) yes
N2(8;0;0;0) Cu(1) O(1) C(5) -60.8(4) yes
O(1) Cu(1) O(2) N(4) 72.6(5) yes
N(1) Cu(1) O(2) N(4) -97.4(5) yes
O1(10;0;0;1) Cu(1) O(2) N(4) -7.1(5) yes
N2(8;0;0;0) Cu(1) O(2) N(4) 167.2(5) yes
O(1) Cu(1) N(1) C(1) -65.0(7) yes
O(1) Cu(1) N(1) C(4) 102.0(6) yes
O(2) Cu(1) N(1) C(1) 55.4(3) yes
O(2) Cu(1) N(1) C(4) -137.5(3) yes
O1(10;0;0;1) Cu(1) N(1) C(1) -67.9(3) yes
O1(10;0;0;1) Cu(1) N(1) C(4) 99.2(3) yes
N2(8;0;0;0) Cu(1) N(1) C(1) 140.7(3) yes
N2(8;0;0;0) Cu(1) N(1) C(4) -52.3(3) yes
Cu(1) O(1) C(5) H(6) -91.7(7) no
Cu(1) O(1) C(5) H(7) 27.4(8) no
Cu(1) O(1) C(5) H(8) 154.6(6) no
Cu(1) O(2) N(4) O(3) -4.5(8) yes
Cu(1) O(2) N(4) O(4) 174.5(5) yes
Cu(1) N(1) C(1) N(2) 168.4(4) yes
Cu(1) N(1) C(1) H(1) -12.5(7) no
C(4) N(1) C(1) N(2) 0.6(7) yes
Cu(1) N(1) C(4) C(3) -167.3(4) yes
Cu(1) N(1) C(4) H(3) 11.6(7) no
C(1) N(1) C(4) C(3) 0.4(7) yes
C(1) N(1) C(4) H(3) 179.2(5) no
C(2) N(2) C(1) N(1) -1.5(7) yes
C(2) N(2) C(1) H(1) 179.4(5) no
Cu1(15;0;0;-1) N(2) C(1) N(1) 177.8(4) yes
Cu1(15;0;0;-1) N(2) C(1) H(1) -1.4(7) no
C(1) N(2) C(2) N(3) -178.8(4) yes
C(1) N(2) C(2) C(3) 1.3(6) yes
Cu1(15;0;0;-1) N(2) C(2) N(3) 2.0(6) yes
Cu1(15;0;0;-1) N(2) C(2) C(3) -177.9(4) yes
H(4) N(3) C(2) N(2) 179.3(5) no
H(4) N(3) C(2) C(3) -0.8(8) no
H(5) N(3) C(2) N(2) -0.7(8) no
H(5) N(3) C(2) C(3) 179.2(5) no
C(2) C(3) C(4) N(1) -0.4(7) yes
C(2) C(3) C(4) H(3) -179.3(6) no
H(2) C(3) C(4) N(1) 179.0(6) no
H(2) C(3) C(4) H(3) 0.1(9) no
C(4) C(3) C(2) N(2) -0.4(7) yes
C(4) C(3) C(2) N(3) 179.7(5) yes
H(2) C(3) C(2) N(3) 0.2(9) no