#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:31:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180083 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/29/7052900.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_7052900
loop_
_publ_author_name
'Liu, Shisi'
'Ananthoji, Ramakanth'
'Han, Sungyub'
'Knudsen, Bernard'
'Li, Xiao'
'Wojtas, Lukasz'
'Massing, Justin'
'Gauthier, Carmen Valdez'
'Harmon, Julie P.'
_publ_section_title
;
 Poly(methyl methacrylate) composites of
 copper-4,4′-trimethylenedipyridine
;
_journal_issue                   7
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1449
_journal_paper_doi               10.1039/c2nj20745a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_moiety
'(CuC26H28N5O3 1+), (NO3 1-), C6H4Cl2, 1.75(CH3OH)'
_chemical_formula_sum            'C33.75 H39 Cl2 Cu N6 O7.75'
_chemical_formula_weight         787.15
_chemical_name_common
;
Catena-(bis(mu2-4,4-trimethylenedipyridine)) copper(ii)
dinitrate 1,2-dichlorobenzene methanol solvate
;
_chemical_name_systematic
;
Catena-(bis(mu2-4,4-trimethylenedipyridine)) copper(ii)
dinitrate 1,2-dichlorobenzene methanol solvate
;
_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                102.839(13)
_cell_angle_beta                 92.253(14)
_cell_angle_gamma                102.395(11)
_cell_formula_units_Z            2
_cell_length_a                   10.369(7)
_cell_length_b                   12.645(9)
_cell_length_c                   14.307(9)
_cell_measurement_reflns_used    668
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      18.2
_cell_measurement_theta_min      2.35
_cell_volume                     1779(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'BRUKER SMART APEX CCD'
_diffrn_measurement_method       '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  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1619
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9227
_diffrn_reflns_theta_full        25.62
_diffrn_reflns_theta_max         25.62
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.8527
_exptl_absorpt_correction_T_min  0.8527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             817
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     39
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.1486
_refine_ls_R_factor_gt           0.0771
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0800P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.1930
_reflns_number_gt                3545
_reflns_number_total             6463
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj20745a.txt
_cod_data_source_block           ctmof
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052900
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 0.78531(8) 0.25472(6) 0.26826(5) 0.0226(2) Uani 1 1 d . . .
N1 N 0.3340(5) -0.3068(4) 0.6327(3) 0.0213(12) Uani 1 1 d . . .
C1 C 0.4651(6) -0.2649(5) 0.6472(4) 0.0260(15) Uani 1 1 d . . .
H1 H 0.5007 -0.2161 0.7075 0.031 Uiso 1 1 calc R . .
C2 C 0.5499(6) -0.2892(5) 0.5793(4) 0.0219(14) Uani 1 1 d . . .
H2 H 0.6426 -0.2585 0.5929 0.026 Uiso 1 1 calc R . .
C3 C 0.4997(6) -0.3594(5) 0.4896(4) 0.0202(14) Uani 1 1 d . . .
C4 C 0.3650(6) -0.4038(5) 0.4752(4) 0.0210(14) Uani 1 1 d . . .
H4 H 0.3268 -0.4535 0.4158 0.025 Uiso 1 1 calc R . .
C5 C 0.2858(6) -0.3757(5) 0.5479(4) 0.0255(15) Uani 1 1 d . . .
H5 H 0.1931 -0.4069 0.5369 0.031 Uiso 1 1 calc R . .
C6 C 0.5902(6) -0.3805(5) 0.4124(4) 0.0273(15) Uani 1 1 d . . .
H6A H 0.5385 -0.4336 0.3549 0.033 Uiso 1 1 calc R . .
H6B H 0.6584 -0.4154 0.4350 0.033 Uiso 1 1 calc R . .
C7 C 0.6585(6) -0.2743(5) 0.3841(4) 0.0239(14) Uani 1 1 d . . .
H7A H 0.7090 -0.2204 0.4416 0.029 Uiso 1 1 calc R . .
H7B H 0.7221 -0.2920 0.3365 0.029 Uiso 1 1 calc R . .
C8 C 0.5593(7) -0.2216(6) 0.3414(4) 0.0306(16) Uani 1 1 d . . .
H8A H 0.5167 -0.2725 0.2798 0.037 Uiso 1 1 calc R . .
H8B H 0.4892 -0.2135 0.3857 0.037 Uiso 1 1 calc R . .
C9 C 0.6193(6) -0.1093(5) 0.3232(4) 0.0239(14) Uani 1 1 d . . .
C10 C 0.6150(6) -0.0926(5) 0.2309(4) 0.0251(15) Uani 1 1 d . . .
H10 H 0.5765 -0.1522 0.1775 0.030 Uiso 1 1 calc R . .
C11 C 0.6674(6) 0.0121(5) 0.2181(4) 0.0262(15) Uani 1 1 d . . .
H11 H 0.6631 0.0228 0.1545 0.031 Uiso 1 1 calc R . .
N2 N 0.7244(5) 0.1005(4) 0.2898(3) 0.0223(12) Uani 1 1 d . . .
C12 C 0.7303(6) 0.0811(6) 0.3787(4) 0.0279(15) Uani 1 1 d . . .
H12 H 0.7709 0.1413 0.4310 0.033 Uiso 1 1 calc R . .
C13 C 0.6807(6) -0.0208(5) 0.3975(4) 0.0283(15) Uani 1 1 d . . .
H13 H 0.6885 -0.0303 0.4614 0.034 Uiso 1 1 calc R . .
N21 N 0.8036(5) 0.3950(4) 0.2211(3) 0.0211(12) Uani 1 1 d . . .
C21 C 0.9193(6) 0.4446(5) 0.1903(4) 0.0251(15) Uani 1 1 d . . .
H21 H 0.9969 0.4187 0.2006 0.030 Uiso 1 1 calc R . .
C22 C 0.9274(7) 0.5293(5) 0.1455(4) 0.0300(16) Uani 1 1 d . . .
H22 H 1.0100 0.5610 0.1252 0.036 Uiso 1 1 calc R . .
C23 C 0.8165(7) 0.5708(5) 0.1286(4) 0.0288(16) Uani 1 1 d . . .
C24 C 0.7012(6) 0.5217(5) 0.1627(4) 0.0262(15) Uani 1 1 d . . .
H24 H 0.6229 0.5477 0.1552 0.031 Uiso 1 1 calc R . .
C25 C 0.6991(6) 0.4378(5) 0.2064(4) 0.0236(14) Uani 1 1 d . . .
H25 H 0.6177 0.4065 0.2284 0.028 Uiso 1 1 calc R . .
C26 C 0.8241(7) 0.6636(5) 0.0781(4) 0.0317(16) Uani 1 1 d . . .
H26A H 0.7335 0.6651 0.0546 0.038 Uiso 1 1 calc R . .
H26B H 0.8755 0.6499 0.0216 0.038 Uiso 1 1 calc R . .
C27 C 0.8888(7) 0.7750(5) 0.1442(4) 0.0282(16) Uani 1 1 d . . .
H27A H 0.8348 0.7898 0.1991 0.034 Uiso 1 1 calc R . .
H27B H 0.9774 0.7718 0.1702 0.034 Uiso 1 1 calc R . .
C28 C 0.9039(8) 0.8696(6) 0.0941(4) 0.0388(18) Uani 1 1 d . . .
H28A H 0.9482 0.9399 0.1405 0.047 Uiso 1 1 calc R . .
H28B H 0.8148 0.8769 0.0730 0.047 Uiso 1 1 calc R . .
C29 C 0.9837(8) 0.8531(5) 0.0074(4) 0.0338(18) Uani 1 1 d . . .
C30 C 1.1101(7) 0.8345(6) 0.0149(4) 0.0368(18) Uani 1 1 d . . .
H30 H 1.1520 0.8385 0.0763 0.044 Uiso 1 1 calc R . .
C31 C 1.1739(7) 0.8107(6) -0.0647(4) 0.0322(17) Uani 1 1 d . . .
H31 H 1.2600 0.7973 -0.0576 0.039 Uiso 1 1 calc R . .
N22 N 1.1220(5) 0.8050(4) -0.1532(3) 0.0259(12) Uani 1 1 d . . .
C32 C 1.0037(7) 0.8288(5) -0.1613(4) 0.0296(16) Uani 1 1 d . . .
H32 H 0.9681 0.8311 -0.2228 0.036 Uiso 1 1 calc R . .
C33 C 0.9313(7) 0.8502(5) -0.0837(4) 0.0316(16) Uani 1 1 d . . .
H33 H 0.8452 0.8631 -0.0927 0.038 Uiso 1 1 calc R . .
C41 C 0.3028(9) 0.3999(9) 0.2059(6) 0.075(3) Uani 1 1 d . . .
H41A H 0.3975 0.4265 0.2274 0.090 Uiso 1 1 calc R . .
H41B H 0.2906 0.3409 0.1467 0.090 Uiso 1 1 calc R . .
H41C H 0.2558 0.3703 0.2561 0.090 Uiso 1 1 calc R . .
O41 O 0.2526(10) 0.4872(9) 0.1885(7) 0.154(4) Uani 1 1 d . . .
H41 H 0.3137 0.5305 0.1653 0.185 Uiso 1 1 d . . .
Cl1 Cl 0.2984(2) 1.00568(19) 0.24017(15) 0.0622(6) Uani 1 1 d . . .
Cl2 Cl 0.0782(2) 1.05664(18) 0.37608(12) 0.0573(6) Uani 1 1 d . . .
C51 C 0.2120(7) 0.9050(7) 0.2931(5) 0.047(2) Uani 1 1 d . . .
C52 C 0.2396(8) 0.8006(7) 0.2717(6) 0.051(2) Uani 1 1 d . . .
H52 H 0.3039 0.7848 0.2285 0.061 Uiso 1 1 calc R . .
C53 C 0.1738(9) 0.7211(8) 0.3133(6) 0.057(2) Uani 1 1 d . . .
H53 H 0.1956 0.6503 0.3005 0.068 Uiso 1 1 calc R . .
C54 C 0.0747(9) 0.7397(8) 0.3744(5) 0.060(2) Uani 1 1 d . . .
H54 H 0.0290 0.6827 0.4026 0.072 Uiso 1 1 calc R . .
C55 C 0.0451(8) 0.8452(8) 0.3928(5) 0.054(2) Uani 1 1 d . . .
H55 H -0.0234 0.8598 0.4325 0.064 Uiso 1 1 calc R . .
C56 C 0.1141(8) 0.9265(7) 0.3541(5) 0.044(2) Uani 1 1 d . . .
N61 N 1.0522(6) 0.3568(6) 0.4034(4) 0.0353(14) Uani 1 1 d . . .
O62 O 1.1490(5) 0.3474(5) 0.4483(5) 0.0732(19) Uani 1 1 d . . .
O63 O 0.9559(4) 0.2737(4) 0.3731(3) 0.0339(11) Uani 1 1 d . . .
O64 O 1.0436(5) 0.4491(5) 0.3906(3) 0.0561(15) Uani 1 1 d . . .
N71 N 0.5583(13) 0.3563(11) -0.0351(9) 0.096(4) Uani 0.75 1 d PDU A .
O71 O 0.5684(7) 0.4305(8) -0.0677(6) 0.073(3) Uani 0.75 1 d PDU . .
O72 O 0.6365(12) 0.3011(10) -0.0641(7) 0.116(4) Uani 0.75 1 d PDU . .
O73 O 0.4736(11) 0.3228(11) 0.0230(8) 0.134(4) Uani 0.75 1 d PDU . .
N81 N 0.4777(17) 0.1869(14) 0.0501(10) 0.021(4) Uiso 0.25 1 d PD A 1
O81 O 0.5525(17) 0.2158(16) -0.0088(11) 0.039(5) Uiso 0.25 1 d PD A 1
O82 O 0.3659(18) 0.1573(18) 0.0174(13) 0.050(5) Uiso 0.25 1 d PD A 1
C91 C 0.455(2) 0.0794(16) 0.0407(9) 0.162(10) Uani 0.75 1 d PU B 2
H91A H 0.5153 0.0734 -0.0103 0.242 Uiso 0.75 1 calc PR B 2
H91B H 0.3728 0.0941 0.0160 0.242 Uiso 0.75 1 calc PR B 2
H91C H 0.4348 0.0095 0.0618 0.242 Uiso 0.75 1 calc PR B 2
O91 O 0.5183(5) 0.1713(4) 0.1226(3) 0.0484(14) Uani 1 1 d DU B 2
H91 H 0.5220 0.2324 0.1076 0.073 Uiso 0.75 1 calc PRD 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'
Cl Cl 0.1484 0.1585 '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
N21 Cu1 N1 91.15(19) . 2_656
N21 Cu1 N2 164.72(19) . .
N1 Cu1 N2 88.24(19) 2_656 .
N21 Cu1 N22 87.32(19) . 2_765
N1 Cu1 N22 170.5(2) 2_656 2_765
N2 Cu1 N22 90.77(19) . 2_765
N21 Cu1 O63 109.13(19) . .
N1 Cu1 O63 95.30(18) 2_656 .
N2 Cu1 O63 86.12(19) . .
N22 Cu1 O63 94.05(19) 2_765 .
C5 N1 C1 117.7(5) . .
C5 N1 Cu1 121.9(4) . 2_656
C1 N1 Cu1 120.2(4) . 2_656
N1 C1 C2 123.0(5) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C1 C2 C3 119.5(6) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C4 C3 C2 117.4(5) . .
C4 C3 C6 122.4(5) . .
C2 C3 C6 120.1(6) . .
C3 C4 C5 119.5(5) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
N1 C5 C4 122.8(6) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C3 C6 C7 112.6(5) . .
C3 C6 H6A 109.1 . .
C7 C6 H6A 109.1 . .
C3 C6 H6B 109.1 . .
C7 C6 H6B 109.1 . .
H6A C6 H6B 107.8 . .
C8 C7 C6 111.6(5) . .
C8 C7 H7A 109.3 . .
C6 C7 H7A 109.3 . .
C8 C7 H7B 109.3 . .
C6 C7 H7B 109.3 . .
H7A C7 H7B 108.0 . .
C9 C8 C7 113.9(5) . .
C9 C8 H8A 108.8 . .
C7 C8 H8A 108.8 . .
C9 C8 H8B 108.8 . .
C7 C8 H8B 108.8 . .
H8A C8 H8B 107.7 . .
C13 C9 C10 118.2(6) . .
C13 C9 C8 121.2(5) . .
C10 C9 C8 120.6(5) . .
C11 C10 C9 118.6(6) . .
C11 C10 H10 120.7 . .
C9 C10 H10 120.7 . .
N2 C11 C10 124.3(5) . .
N2 C11 H11 117.8 . .
C10 C11 H11 117.8 . .
C11 N2 C12 115.8(5) . .
C11 N2 Cu1 122.4(4) . .
C12 N2 Cu1 121.6(4) . .
N2 C12 C13 123.6(6) . .
N2 C12 H12 118.2 . .
C13 C12 H12 118.2 . .
C12 C13 C9 119.5(5) . .
C12 C13 H13 120.2 . .
C9 C13 H13 120.2 . .
C25 N21 C21 115.4(5) . .
C25 N21 Cu1 122.0(4) . .
C21 N21 Cu1 122.1(4) . .
C22 C21 N21 122.5(6) . .
C22 C21 H21 118.8 . .
N21 C21 H21 118.8 . .
C21 C22 C23 121.2(6) . .
C21 C22 H22 119.4 . .
C23 C22 H22 119.4 . .
C24 C23 C22 115.5(6) . .
C24 C23 C26 122.8(6) . .
C22 C23 C26 121.6(6) . .
C25 C24 C23 120.6(6) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
N21 C25 C24 124.8(6) . .
N21 C25 H25 117.6 . .
C24 C25 H25 117.6 . .
C23 C26 C27 111.4(5) . .
C23 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
C23 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C28 C27 C26 112.7(5) . .
C28 C27 H27A 109.1 . .
C26 C27 H27A 109.1 . .
C28 C27 H27B 109.1 . .
C26 C27 H27B 109.1 . .
H27A C27 H27B 107.8 . .
C27 C28 C29 112.8(5) . .
C27 C28 H28A 109.0 . .
C29 C28 H28A 109.0 . .
C27 C28 H28B 109.0 . .
C29 C28 H28B 109.0 . .
H28A C28 H28B 107.8 . .
C33 C29 C30 116.7(5) . .
C33 C29 C28 121.7(7) . .
C30 C29 C28 121.6(6) . .
C31 C30 C29 120.1(6) . .
C31 C30 H30 119.9 . .
C29 C30 H30 119.9 . .
N22 C31 C30 123.3(7) . .
N22 C31 H31 118.3 . .
C30 C31 H31 118.3 . .
C32 N22 C31 117.4(5) . .
C32 N22 Cu1 122.9(4) . 2_765
C31 N22 Cu1 119.3(4) . 2_765
N22 C32 C33 122.3(6) . .
N22 C32 H32 118.8 . .
C33 C32 H32 118.8 . .
C32 C33 C29 120.0(6) . .
C32 C33 H33 120.0 . .
C29 C33 H33 120.0 . .
O41 C41 H41A 109.5 . .
O41 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
O41 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C41 O41 H41 108.4 . .
C52 C51 C56 120.1(8) . .
C52 C51 Cl1 118.4(6) . .
C56 C51 Cl1 121.5(6) . .
C53 C52 C51 119.2(8) . .
C53 C52 H52 120.4 . .
C51 C52 H52 120.4 . .
C52 C53 C54 122.1(8) . .
C52 C53 H53 118.9 . .
C54 C53 H53 118.9 . .
C53 C54 C55 117.8(8) . .
C53 C54 H54 121.1 . .
C55 C54 H54 121.1 . .
C56 C55 C54 120.2(8) . .
C56 C55 H55 119.9 . .
C54 C55 H55 119.9 . .
C55 C56 C51 120.5(8) . .
C55 C56 Cl2 120.6(6) . .
C51 C56 Cl2 118.9(6) . .
O62 N61 O64 120.4(6) . .
O62 N61 O63 120.3(7) . .
O64 N61 O63 119.2(6) . .
N61 O63 Cu1 128.8(4) . .
O71 N71 O72 111.3(14) . .
O71 N71 O73 129.3(14) . .
O72 N71 O73 119.4(14) . .
N71 O72 O81 82.9(12) . .
N71 O73 O81 76.0(10) . .
N71 O73 N81 116.0(12) . .
O82 N81 O81 112.1(17) . .
O82 N81 O73 86.3(14) . .
O81 N81 O73 63.9(11) . .
N81 O81 O72 156.3(17) . .
N81 O81 O73 76.0(12) . .
O72 O81 O73 81.4(10) . .
O91 C91 H91A 109.5 . .
O91 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
O91 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
C91 O91 H91 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N21 2.008(5) .
Cu1 N1 2.011(5) 2_656
Cu1 N2 2.012(5) .
Cu1 N22 2.021(5) 2_765
Cu1 O63 2.210(4) .
N1 C5 1.333(7) .
N1 C1 1.338(8) .
N1 Cu1 2.011(5) 2_656
C1 C2 1.365(7) .
C1 H1 0.9500 .
C2 C3 1.396(8) .
C2 H2 0.9500 .
C3 C4 1.378(8) .
C3 C6 1.493(7) .
C4 C5 1.382(7) .
C4 H4 0.9500 .
C5 H5 0.9500 .
C6 C7 1.525(8) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.516(8) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.507(9) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C13 1.379(8) .
C9 C10 1.384(7) .
C10 C11 1.374(8) .
C10 H10 0.9500 .
C11 N2 1.345(7) .
C11 H11 0.9500 .
N2 C12 1.349(7) .
C12 C13 1.370(9) .
C12 H12 0.9500 .
C13 H13 0.9500 .
N21 C25 1.340(7) .
N21 C21 1.367(7) .
C21 C22 1.355(8) .
C21 H21 0.9500 .
C22 C23 1.396(9) .
C22 H22 0.9500 .
C23 C24 1.384(8) .
C23 C26 1.500(8) .
C24 C25 1.342(8) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.510(9) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C28 1.509(8) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C28 C29 1.519(8) .
C28 H28A 0.9900 .
C28 H28B 0.9900 .
C29 C33 1.382(9) .
C29 C30 1.384(10) .
C30 C31 1.348(8) .
C30 H30 0.9500 .
C31 N22 1.337(7) .
C31 H31 0.9500 .
N22 C32 1.330(8) .
N22 Cu1 2.021(5) 2_765
C32 C33 1.374(8) .
C32 H32 0.9500 .
C33 H33 0.9500 .
C41 O41 1.381(12) .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O41 H41 0.8724 .
Cl1 C51 1.728(8) .
Cl2 C56 1.729(8) .
C51 C52 1.381(10) .
C51 C56 1.397(10) .
C52 C53 1.354(11) .
C52 H52 0.9500 .
C53 C54 1.400(11) .
C53 H53 0.9500 .
C54 C55 1.403(11) .
C54 H54 0.9500 .
C55 C56 1.358(10) .
C55 H55 0.9500 .
N61 O62 1.212(7) .
N61 O64 1.242(7) .
N61 O63 1.266(7) .
N71 O71 1.125(12) .
N71 O72 1.207(12) .
N71 O73 1.302(12) .
O72 O81 1.606(19) .
O73 O81 1.71(2) .
O73 N81 1.853(19) .
N81 O82 1.181(16) .
N81 O81 1.229(15) .
C91 O91 1.470(15) .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
O91 H91 0.8400 .
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_site_symmetry_1
_geom_torsion_site_symmetry_4
C5 N1 C1 C2 0.4(9) . .
Cu1 N1 C1 C2 -173.9(4) 2_656 .
N1 C1 C2 C3 1.0(9) . .
C1 C2 C3 C4 -1.9(8) . .
C1 C2 C3 C6 175.9(5) . .
C2 C3 C4 C5 1.5(8) . .
C6 C3 C4 C5 -176.2(5) . .
C1 N1 C5 C4 -0.9(8) . .
Cu1 N1 C5 C4 173.4(4) 2_656 .
C3 C4 C5 N1 -0.2(9) . .
C4 C3 C6 C7 117.1(6) . .
C2 C3 C6 C7 -60.6(7) . .
C3 C6 C7 C8 -63.2(7) . .
C6 C7 C8 C9 173.0(5) . .
C7 C8 C9 C13 -61.2(8) . .
C7 C8 C9 C10 118.3(6) . .
C13 C9 C10 C11 -2.4(9) . .
C8 C9 C10 C11 178.1(6) . .
C9 C10 C11 N2 0.6(9) . .
C10 C11 N2 C12 1.0(9) . .
C10 C11 N2 Cu1 -174.6(5) . .
N21 Cu1 N2 C11 34.7(9) . .
N1 Cu1 N2 C11 122.6(5) 2_656 .
N22 Cu1 N2 C11 -47.9(5) 2_765 .
O63 Cu1 N2 C11 -142.0(5) . .
N21 Cu1 N2 C12 -140.7(6) . .
N1 Cu1 N2 C12 -52.7(5) 2_656 .
N22 Cu1 N2 C12 136.7(5) 2_765 .
O63 Cu1 N2 C12 42.7(5) . .
C11 N2 C12 C13 -0.8(9) . .
Cu1 N2 C12 C13 174.8(5) . .
N2 C12 C13 C9 -1.0(10) . .
C10 C9 C13 C12 2.6(9) . .
C8 C9 C13 C12 -177.9(6) . .
N1 Cu1 N21 C25 -44.4(4) 2_656 .
N2 Cu1 N21 C25 43.2(9) . .
N22 Cu1 N21 C25 126.2(4) 2_765 .
O63 Cu1 N21 C25 -140.4(4) . .
N1 Cu1 N21 C21 144.3(4) 2_656 .
N2 Cu1 N21 C21 -128.2(7) . .
N22 Cu1 N21 C21 -45.1(4) 2_765 .
O63 Cu1 N21 C21 48.3(4) . .
C25 N21 C21 C22 -1.7(8) . .
Cu1 N21 C21 C22 170.1(4) . .
N21 C21 C22 C23 0.1(9) . .
C21 C22 C23 C24 1.7(9) . .
C21 C22 C23 C26 -179.3(5) . .
C22 C23 C24 C25 -1.9(8) . .
C26 C23 C24 C25 179.1(6) . .
C21 N21 C25 C24 1.5(8) . .
Cu1 N21 C25 C24 -170.3(4) . .
C23 C24 C25 N21 0.3(9) . .
C24 C23 C26 C27 102.0(7) . .
C22 C23 C26 C27 -76.9(7) . .
C23 C26 C27 C28 177.2(5) . .
C26 C27 C28 C29 -57.7(8) . .
C27 C28 C29 C33 121.5(7) . .
C27 C28 C29 C30 -55.2(9) . .
C33 C29 C30 C31 -2.5(10) . .
C28 C29 C30 C31 174.4(6) . .
C29 C30 C31 N22 0.9(10) . .
C30 C31 N22 C32 2.9(10) . .
C30 C31 N22 Cu1 -170.5(5) . 2_765
C31 N22 C32 C33 -4.9(9) . .
Cu1 N22 C32 C33 168.2(5) 2_765 .
N22 C32 C33 C29 3.3(10) . .
C30 C29 C33 C32 0.6(9) . .
C28 C29 C33 C32 -176.3(6) . .
C56 C51 C52 C53 -2.2(11) . .
Cl1 C51 C52 C53 179.4(6) . .
C51 C52 C53 C54 2.5(11) . .
C52 C53 C54 C55 -0.5(11) . .
C53 C54 C55 C56 -1.8(11) . .
C54 C55 C56 C51 2.2(11) . .
C54 C55 C56 Cl2 179.9(6) . .
C52 C51 C56 C55 -0.1(11) . .
Cl1 C51 C56 C55 178.3(6) . .
C52 C51 C56 Cl2 -177.9(6) . .
Cl1 C51 C56 Cl2 0.5(9) . .
O62 N61 O63 Cu1 -167.3(5) . .
O64 N61 O63 Cu1 16.1(8) . .
N21 Cu1 O63 N61 1.0(5) . .
N1 Cu1 O63 N61 -92.1(5) 2_656 .
N2 Cu1 O63 N61 -180.0(5) . .
N22 Cu1 O63 N61 89.5(5) 2_765 .
O71 N71 O72 O81 -171.3(13) . .
O73 N71 O72 O81 5.9(15) . .
O71 N71 O73 O81 171.0(17) . .
O72 N71 O73 O81 -5.6(14) . .
O71 N71 O73 N81 173.5(14) . .
O72 N71 O73 N81 -3.1(18) . .
N71 O73 N81 O82 -120.6(15) . .
O81 O73 N81 O82 -116.8(17) . .
N71 O73 N81 O81 -3.8(14) . .
O82 N81 O81 O72 92(4) . .
O73 N81 O81 O72 18(4) . .
O82 N81 O81 O73 74.0(17) . .
N71 O72 O81 N81 -22(4) . .
N71 O72 O81 O73 -3.9(10) . .
N71 O73 O81 N81 176.5(13) . .
N71 O73 O81 O72 3.7(9) . .
N81 O73 O81 O72 -172.8(15) . .
