#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223149.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_7223149
loop_
_publ_author_name
'Fan, Ting-Ting'
'Li, Jia-Jia'
'Qu, Xiang-Long'
'Han, Hong-Liang'
'Li, Xia'
_publ_section_title
;
 Metal(ii)--organic frameworks with 3,3′-diphenyldicarboxylate and
 1,3-bis(4-pyridyl)propane: preparation, crystal structures and
 luminescence
;
_journal_issue                   48
_journal_name_full               CrystEngComm
_journal_page_first              9443
_journal_paper_doi               10.1039/C5CE01772F
_journal_volume                  17
_journal_year                    2015
_chemical_formula_sum            'C41 H30 Cu2 N2 O8'
_chemical_formula_weight         805.75
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-07 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 107.127(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.0555(15)
_cell_length_b                   18.049(3)
_cell_length_c                   10.8042(17)
_cell_measurement_temperature    293(2)
_cell_volume                     1873.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0762
_diffrn_reflns_av_sigmaI/netI    0.0380
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            32865
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    1.190
_exptl_absorpt_correction_T_max  0.7968
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.233
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.072
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     258
_refine_ls_restrained_S_all      1.229
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0371
_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)+(0.0453P)²+0.8311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0801
_refine_ls_wR_factor_ref         0.0888
_reflns_number_gt                2484
_reflns_number_total             3315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5ce01772f2.cif
_cod_data_source_block           qq
_cod_depositor_comments
'Adding full bibliography for 7223148--7223150.cif.'
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7223149
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.91710(4) 0.005136(18) 1.07461(4) 0.02542(15) Uani 1 1 d . . .
N1 N 0.7883(3) 0.01832(16) 1.1996(3) 0.0398(7) Uani 1 1 d D . .
O1 O 1.0487(2) -0.06626(14) 1.1846(2) 0.0456(7) Uani 1 1 d . . .
O4 O 1.9577(3) -0.41201(13) 1.3505(2) 0.0461(6) Uani 1 1 d . . .
O3 O 1.8156(2) -0.42158(13) 1.4737(2) 0.0435(6) Uani 1 1 d . . .
C1 C 1.1526(3) -0.09086(18) 1.1566(3) 0.0359(8) Uani 1 1 d D A .
C2 C 1.2502(15) -0.1380(12) 1.2583(15) 0.039(6) Uani 0.329(19) 1 d PDU A 1
C2A C 1.2358(8) -0.1513(6) 1.2395(9) 0.040(3) Uani 0.671(19) 1 d PDU A 2
C3 C 1.2155(16) -0.1604(10) 1.3676(15) 0.050(5) Uani 0.329(19) 1 d PDU A 1
H3A H 1.1318 -0.1457 1.3803 0.060 Uiso 0.329(19) 1 calc PR A 1
C3A C 1.1838(8) -0.1905(6) 1.3240(10) 0.060(3) Uani 0.671(19) 1 d PDU A 2
H3AA H 1.0953 -0.1801 1.3298 0.072 Uiso 0.671(19) 1 calc PR A 2
C4 C 1.3071(18) -0.2049(12) 1.4572(16) 0.070(6) Uani 0.329(19) 1 d PDU A 1
H4A H 1.2842 -0.2208 1.5302 0.084 Uiso 0.329(19) 1 calc PR A 1
C4A C 1.2626(9) -0.2451(7) 1.4002(13) 0.086(5) Uani 0.671(19) 1 d PD A 2
H4AA H 1.2274 -0.2715 1.4575 0.104 Uiso 0.671(19) 1 calc PR A 2
C5 C 1.4323(17) -0.2259(11) 1.4398(15) 0.055(5) Uani 0.329(19) 1 d PDU A 1
H5A H 1.4925 -0.2560 1.5012 0.066 Uiso 0.329(19) 1 calc PR A 1
C5A C 1.3939(9) -0.2609(7) 1.3915(11) 0.070(3) Uani 0.671(19) 1 d PDU A 2
H5AA H 1.4462 -0.2980 1.4432 0.084 Uiso 0.671(19) 1 calc PR A 2
C6 C 1.4700(14) -0.2028(11) 1.3320(14) 0.040(5) Uani 0.329(19) 1 d PDU A 1
C6A C 1.4493(8) -0.2223(6) 1.3072(9) 0.039(3) Uani 0.671(19) 1 d PDU A 2
C7 C 1.3697(3) -0.16580(19) 1.2338(3) 0.0405(9) Uani 1 1 d DU . .
H7A H 1.3826 -0.1597 1.1526 0.049 Uiso 0.329(19) 1 calc PR A 1
H7B H 1.4071 -0.1369 1.1809 0.049 Uiso 0.671(19) 1 d PR A 2
C8 C 1.5952(4) -0.2348(2) 1.3014(4) 0.0463(10) Uani 1 1 d D . .
C9 C 1.6622(4) -0.1882(2) 1.2365(4) 0.0623(13) Uani 1 1 d . A .
H9A H 1.6220 -0.1428 1.2062 0.075 Uiso 1 1 calc R . .
C10 C 1.7857(5) -0.2072(2) 1.2162(5) 0.0733(15) Uani 1 1 d . . .
H10A H 1.8278 -0.1751 1.1717 0.088 Uiso 1 1 calc R A .
C11 C 1.8480(4) -0.2740(2) 1.2616(4) 0.0593(12) Uani 1 1 d . A .
H11A H 1.9303 -0.2879 1.2451 0.071 Uiso 1 1 calc R . .
C12 C 1.7877(4) -0.32002(18) 1.3312(4) 0.0397(9) Uani 1 1 d . . .
C13 C 1.6626(4) -0.3002(2) 1.3505(4) 0.0451(10) Uani 1 1 d . A .
H13A H 1.6226 -0.3315 1.3978 0.054 Uiso 1 1 calc R . .
C14 C 1.8590(4) -0.39010(18) 1.3889(3) 0.0365(8) Uani 1 1 d . A .
C15 C 0.8404(12) 0.0403(7) 1.3230(9) 0.065(4) Uani 0.497(13) 1 d PDU B 1
H15A H 0.9365 0.0429 1.3582 0.078 Uiso 0.497(13) 1 calc PR B 1
C15A C 0.8425(13) 0.0094(8) 1.3283(9) 0.073(4) Uani 0.503(13) 1 d PDU B 2
H15B H 0.9379 0.0022 1.3620 0.088 Uiso 0.503(13) 1 calc PR B 2
C16 C 0.7591(10) 0.0591(8) 1.3994(10) 0.072(4) Uani 0.497(13) 1 d PDU B 1
H16A H 0.7996 0.0707 1.4862 0.086 Uiso 0.497(13) 1 calc PR B 1
C16A C 0.7636(12) 0.0103(9) 1.4114(11) 0.091(4) Uani 0.503(13) 1 d PDU B 2
H16B H 0.8071 0.0048 1.4997 0.109 Uiso 0.503(13) 1 calc PR B 2
C17 C 0.6175(10) 0.0608(8) 1.3470(10) 0.060(3) Uani 0.497(13) 1 d PDU B 1
C17A C 0.6223(12) 0.0190(9) 1.3688(11) 0.072(4) Uani 0.503(13) 1 d PDU B 2
C18 C 0.5620(15) 0.0368(15) 1.2198(15) 0.090(9) Uani 0.497(13) 1 d PDU B 1
H18A H 0.4662 0.0377 1.1814 0.107 Uiso 0.497(13) 1 calc PR B 1
C18A C 0.5649(11) 0.0258(12) 1.2361(13) 0.054(5) Uani 0.503(13) 1 d PDU B 2
H18B H 0.4688 0.0286 1.2006 0.065 Uiso 0.503(13) 1 calc PR B 2
C19 C 0.6491(10) 0.0116(11) 1.1498(14) 0.047(5) Uani 0.497(13) 1 d PDU B 1
H19A H 0.6114 -0.0099 1.0688 0.057 Uiso 0.497(13) 1 calc PR B 1
C19A C 0.6501(9) 0.0286(11) 1.1558(13) 0.046(5) Uani 0.503(13) 1 d PDU B 2
H19B H 0.6098 0.0379 1.0681 0.055 Uiso 0.503(13) 1 calc PR B 2
C20 C 0.5309(12) 0.0943(8) 1.4249(12) 0.106(5) Uani 0.497(13) 1 d PDU B 1
H20A H 0.5734 0.0731 1.5109 0.127 Uiso 0.50 1 d PRD B 1
H20B H 0.4882 0.1397 1.3863 0.127 Uiso 0.50 1 d PRD B 1
C20A C 0.5344(13) 0.0140(8) 1.4606(12) 0.099(5) Uani 0.503(13) 1 d PDU . 2
H20D H 0.4265 -0.0037 1.4028 0.119 Uiso 0.50 1 d PRD . 2
O2 O 1.1899(2) -0.07245(13) 1.0606(2) 0.0445(6) Uani 1 1 d . . .
C21 C 0.4168(13) 0.0498(8) 1.4442(14) 0.127(5) Uani 0.50 1 d PD . .
H21A H 0.3475 0.0892 1.4961 0.153 Uiso 0.50 1 d PRD B .
H21B H 0.3503 0.0516 1.3426 0.153 Uiso 0.50 1 d PRD . .
H20C H 0.609(2) 0.042(3) 1.521(3) 0.153 Uiso 0.50 1 d PD C 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'
Cu Cu 0.3201 1.2651 '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'
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 O3 88.90(11) 3_757 4_455
O2 Cu1 O4 88.84(11) 3_757 2_857
O3 Cu1 O4 167.79(10) 4_455 2_857
O2 Cu1 O1 167.60(10) 3_757 .
O3 Cu1 O1 88.84(11) 4_455 .
O4 Cu1 O1 90.81(11) 2_857 .
O2 Cu1 N1 95.74(11) 3_757 .
O3 Cu1 N1 97.09(11) 4_455 .
O4 Cu1 N1 95.07(11) 2_857 .
O1 Cu1 N1 96.63(11) . .
O2 Cu1 Cu1 83.99(7) 3_757 3_757
O3 Cu1 Cu1 85.74(7) 4_455 3_757
O4 Cu1 Cu1 82.09(7) 2_857 3_757
O1 Cu1 Cu1 83.69(7) . 3_757
N1 Cu1 Cu1 177.16(8) . 3_757
C15 N1 C15A 24.1(7) . .
C15 N1 C19A 111.8(8) . .
C15A N1 C19A 116.3(8) . .
C15 N1 C19 118.7(8) . .
C15A N1 C19 117.3(9) . .
C19A N1 C19 13.4(15) . .
C15 N1 Cu1 121.8(5) . .
C15A N1 Cu1 120.1(5) . .
C19A N1 Cu1 123.2(6) . .
C19 N1 Cu1 119.2(7) . .
C1 O1 Cu1 123.0(2) . .
C14 O4 Cu1 125.4(2) . 2_847
C14 O3 Cu1 121.0(2) . 4_656
O2 C1 O1 125.7(3) . .
O2 C1 C2A 116.0(4) . .
O1 C1 C2A 118.1(4) . .
O2 C1 C2 117.9(5) . .
O1 C1 C2 115.8(5) . .
C2A C1 C2 12.3(13) . .
C3 C2 C7 120.1(8) . .
C3 C2 C1 120.9(9) . .
C7 C2 C1 118.5(8) . .
C3A C2A C7 119.7(5) . .
C3A C2A C1 121.1(5) . .
C7 C2A C1 119.2(6) . .
C4 C3 C2 119.0(10) . .
C4 C3 H3A 120.5 . .
C2 C3 H3A 120.5 . .
C4A C3A C2A 120.1(6) . .
C4A C3A H3AA 119.9 . .
C2A C3A H3AA 119.9 . .
C5 C4 C3 120.7(11) . .
C5 C4 H4A 119.6 . .
C3 C4 H4A 119.6 . .
C3A C4A C5A 120.0(6) . .
C3A C4A H4AA 120.0 . .
C5A C4A H4AA 120.0 . .
C4 C5 C6 121.1(10) . .
C4 C5 H5A 119.5 . .
C6 C5 H5A 119.5 . .
C4A C5A C6A 121.2(6) . .
C4A C5A H5AA 119.4 . .
C6A C5A H5AA 119.4 . .
C5 C6 C7 117.7(8) . .
C5 C6 C8 121.3(9) . .
C7 C6 C8 118.6(8) . .
C7 C6A C5A 117.9(5) . .
C7 C6A C8 119.4(5) . .
C5A C6A C8 122.5(5) . .
C6A C7 C2A 121.0(5) . .
C6A C7 C6 18.7(11) . .
C2A C7 C6 123.2(6) . .
C6A C7 C2 122.5(6) . .
C2A C7 C2 13.2(14) . .
C6 C7 C2 119.7(7) . .
C6A C7 H7A 114.1 . .
C2A C7 H7A 115.1 . .
C6 C7 H7A 120.1 . .
C2 C7 H7A 120.1 . .
C6A C7 H7B 119.5 . .
C2A C7 H7B 119.5 . .
C6 C7 H7B 113.7 . .
C2 C7 H7B 116.1 . .
H7A C7 H7B 33.0 . .
C13 C8 C9 117.0(3) . .
C13 C8 C6A 119.0(4) . .
C9 C8 C6A 123.6(4) . .
C13 C8 C6 126.0(6) . .
C9 C8 C6 116.0(7) . .
C6A C8 C6 17.3(10) . .
C10 C9 C8 121.8(4) . .
C10 C9 H9A 119.1 . .
C8 C9 H9A 119.1 . .
C9 C10 C11 120.0(4) . .
C9 C10 H10A 120.0 . .
C11 C10 H10A 120.0 . .
C12 C11 C10 119.7(4) . .
C12 C11 H11A 120.2 . .
C10 C11 H11A 120.2 . .
C11 C12 C13 119.6(3) . .
C11 C12 C14 120.3(3) . .
C13 C12 C14 120.1(3) . .
C8 C13 C12 121.8(3) . .
C8 C13 H13A 119.1 . .
C12 C13 H13A 119.1 . .
O4 C14 O3 125.4(3) . .
O4 C14 C12 117.4(3) . .
O3 C14 C12 117.2(3) . .
N1 C15 C16 123.1(9) . .
N1 C15 H15A 118.4 . .
C16 C15 H15A 118.4 . .
N1 C15A C16A 122.9(10) . .
N1 C15A H15B 118.6 . .
C16A C15A H15B 118.6 . .
C15 C16 C17 119.4(9) . .
C15 C16 H16A 120.3 . .
C17 C16 H16A 120.3 . .
C15A C16A C17A 121.9(10) . .
C15A C16A H16B 119.0 . .
C17A C16A H16B 119.0 . .
C16 C17 C18 117.9(8) . .
C16 C17 C20 118.7(9) . .
C18 C17 C20 123.1(10) . .
C16A C17A C18A 115.7(8) . .
C16A C17A C20A 121.5(10) . .
C18A C17A C20A 122.6(11) . .
C19 C18 C17 120.3(12) . .
C19 C18 H18A 119.9 . .
C17 C18 H18A 119.9 . .
C17A C18A C19A 120.3(9) . .
C17A C18A H18B 119.8 . .
C19A C18A H18B 119.8 . .
N1 C19 C18 119.9(12) . .
N1 C19 H19A 120.0 . .
C18 C19 H19A 120.0 . .
N1 C19A C18A 122.7(10) . .
N1 C19A H19B 118.7 . .
C18A C19A H19B 118.7 . .
C21 C20 C17 117.8(10) . .
C21 C20 H20A 78.0 . .
C17 C20 H20A 102.1 . .
C21 C20 H20B 105.1 . .
C17 C20 H20B 111.0 . .
H20A C20 H20B 139.4 . .
C21 C20 H20C 79.8(12) . .
C17 C20 H20C 81.8(10) . .
H20A C20 H20C 22.1 . .
H20B C20 H20C 160.6 . .
C21 C20A C20A 70.1(11) . 3_658
C21 C20A C17A 124.0(13) . .
C20A C20A C17A 161.2(17) 3_658 .
C21 C20A C21 124.1(10) . 3_658
C20A C20A C21 54.0(10) 3_658 3_658
C17A C20A C21 110.6(11) . 3_658
C21 C20A H20A 77.6 . .
C20A C20A H20A 101.9 3_658 .
C17A C20A H20A 93.8 . .
C21 C20A H20A 111.5 3_658 .
C21 C20A H20D 51.9 . .
C20A C20A H20D 69.7 3_658 .
C17A C20A H20D 107.9 . .
C21 C20A H20D 103.0 3_658 .
H20A C20A H20D 129.1 . .
C21 C20A H20C 109(2) . .
C20A C20A H20C 102(2) 3_658 .
C17A C20A H20C 85.7(16) . .
C21 C20A H20C 85(3) 3_658 .
H20A C20A H20C 32.9 . .
H20D C20A H20C 160.1 . .
C1 O2 Cu1 123.5(2) . 3_757
C20A C21 C20 65.0(9) . .
C20A C21 C20A 55.9(10) . 3_658
C20 C21 C20A 113.6(12) . 3_658
C20A C21 H20D 55.1 . .
C20 C21 H20D 105.2 . .
C20A C21 H20D 63.5 3_658 .
C20A C21 H21A 145.7 . .
C20 C21 H21A 108.6 . .
C20A C21 H21A 103.9 3_658 .
H20D C21 H21A 146.1 . .
C20A C21 H21B 113.9 . .
C20 C21 H21B 96.5 . .
C20A C21 H21B 132.2 3_658 .
H20D C21 H21B 73.5 . .
H21A C21 H21B 100.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.960(2) 3_757
Cu1 O3 1.962(2) 4_455
Cu1 O4 1.969(2) 2_857
Cu1 O1 1.975(2) .
Cu1 N1 2.143(3) .
Cu1 Cu1 2.6451(8) 3_757
N1 C15 1.341(9) .
N1 C15A 1.345(9) .
N1 C19A 1.342(9) .
N1 C19 1.349(10) .
O1 C1 1.252(4) .
O4 C14 1.248(4) .
O4 Cu1 1.969(2) 2_847
O3 C14 1.260(4) .
O3 Cu1 1.962(2) 4_656
C1 O2 1.247(4) .
C1 C2A 1.500(7) .
C1 C2 1.503(10) .
C2 C3 1.387(10) .
C2 C7 1.398(10) .
C2A C3A 1.374(8) .
C2A C7 1.390(7) .
C3 C4 1.380(10) .
C3 H3A 0.9300 .
C3A C4A 1.376(7) .
C3A H3AA 0.9300 .
C4 C5 1.380(10) .
C4 H4A 0.9300 .
C4A C5A 1.380(7) .
C4A H4AA 0.9300 .
C5 C6 1.391(10) .
C5 H5A 0.9300 .
C5A C6A 1.387(7) .
C5A H5AA 0.9300 .
C6 C7 1.399(10) .
C6 C8 1.508(10) .
C6A C7 1.391(7) .
C6A C8 1.505(7) .
C7 H7A 0.9300 .
C7 H7B 0.9300 .
C8 C13 1.386(5) .
C8 C9 1.390(5) .
C9 C10 1.367(6) .
C9 H9A 0.9300 .
C10 C11 1.381(5) .
C10 H10A 0.9300 .
C11 C12 1.375(5) .
C11 H11A 0.9300 .
C12 C13 1.381(5) .
C12 C14 1.497(5) .
C13 H13A 0.9300 .
C15 C16 1.364(10) .
C15 H15A 0.9300 .
C15A C16A 1.361(10) .
C15A H15B 0.9300 .
C16 C17 1.369(9) .
C16 H16A 0.9300 .
C16A C17A 1.368(10) .
C16A H16B 0.9300 .
C17 C18 1.391(11) .
C17 C20 1.506(9) .
C17A C18A 1.384(10) .
C17A C20A 1.513(10) .
C18 C19 1.392(11) .
C18 H18A 0.9300 .
C18A C19A 1.388(10) .
C18A H18B 0.9300 .
C19 H19A 0.9300 .
C19A H19B 0.9300 .
C20 C21 1.464(10) .
C20 H20A 0.9788 .
C20 H20B 0.9602 .
C20 H20C 1.45(5) .
C20A C21 1.313(17) .
C20A C20A 1.34(2) 3_658
C20A C21 1.526(18) 3_658
C20A H20A 1.2099 .
C20A H20D 1.1267 .
C20A H20C 0.978(13) .
O2 Cu1 1.960(2) 3_757
C21 C20A 1.526(18) 3_658
C21 H20D 1.0812 .
C21 H21A 1.2391 .
C21 H21B 1.1048 .
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
O2 Cu1 N1 C15 -124.0(7) 3_757 .
O3 Cu1 N1 C15 146.4(7) 4_455 .
O4 Cu1 N1 C15 -34.7(7) 2_857 .
O1 Cu1 N1 C15 56.7(7) . .
Cu1 Cu1 N1 C15 -39.6(19) 3_757 .
O2 Cu1 N1 C15A -152.2(7) 3_757 .
O3 Cu1 N1 C15A 118.2(7) 4_455 .
O4 Cu1 N1 C15A -62.8(7) 2_857 .
O1 Cu1 N1 C15A 28.6(7) . .
Cu1 Cu1 N1 C15A -67.8(19) 3_757 .
O2 Cu1 N1 C19A 34.3(11) 3_757 .
O3 Cu1 N1 C19A -55.3(11) 4_455 .
O4 Cu1 N1 C19A 123.7(11) 2_857 .
O1 Cu1 N1 C19A -144.9(11) . .
Cu1 Cu1 N1 C19A 118.7(19) 3_757 .
O2 Cu1 N1 C19 49.2(10) 3_757 .
O3 Cu1 N1 C19 -40.4(10) 4_455 .
O4 Cu1 N1 C19 138.6(10) 2_857 .
O1 Cu1 N1 C19 -130.0(10) . .
Cu1 Cu1 N1 C19 133.6(18) 3_757 .
O2 Cu1 O1 C1 6.3(6) 3_757 .
O3 Cu1 O1 C1 85.8(3) 4_455 .
O4 Cu1 O1 C1 -82.0(3) 2_857 .
N1 Cu1 O1 C1 -177.2(3) . .
Cu1 Cu1 O1 C1 0.0(3) 3_757 .
Cu1 O1 C1 O2 2.7(5) . .
Cu1 O1 C1 C2A -173.1(6) . .
Cu1 O1 C1 C2 173.4(11) . .
O2 C1 C2 C3 179.9(12) . .
O1 C1 C2 C3 8(2) . .
C2A C1 C2 C3 -96(4) . .
O2 C1 C2 C7 -7(2) . .
O1 C1 C2 C7 -178.7(13) . .
C2A C1 C2 C7 77(3) . .
O2 C1 C2A C3A -161.4(8) . .
O1 C1 C2A C3A 14.8(12) . .
C2 C1 C2A C3A 97(3) . .
O2 C1 C2A C7 21.0(12) . .
O1 C1 C2A C7 -162.8(7) . .
C2 C1 C2A C7 -81(3) . .
C7 C2 C3 C4 6(2) . .
C1 C2 C3 C4 178.7(18) . .
C7 C2A C3A C4A -1.7(14) . .
C1 C2A C3A C4A -179.3(9) . .
C2 C3 C4 C5 1.0(17) . .
C2A C3A C4A C5A -0.2(13) . .
C3 C4 C5 C6 0(2) . .
C3A C4A C5A C6A 0.2(15) . .
C4 C5 C6 C7 -8(3) . .
C4 C5 C6 C8 -170.3(14) . .
C4A C5A C6A C7 1.6(15) . .
C4A C5A C6A C8 176.1(9) . .
C5A C6A C7 C2A -3.6(14) . .
C8 C6A C7 C2A -178.2(8) . .
C5A C6A C7 C6 99(2) . .
C8 C6A C7 C6 -76(2) . .
C5A C6A C7 C2 11.9(17) . .
C8 C6A C7 C2 -162.8(13) . .
C3A C2A C7 C6A 3.7(15) . .
C1 C2A C7 C6A -178.7(7) . .
C3A C2A C7 C6 -18.3(17) . .
C1 C2A C7 C6 159.3(12) . .
C3A C2A C7 C2 -97(3) . .
C1 C2A C7 C2 80(3) . .
C5 C6 C7 C6A -89(3) . .
C8 C6 C7 C6A 74(2) . .
C5 C6 C7 C2A 0(2) . .
C8 C6 C7 C2A 162.7(11) . .
C5 C6 C7 C2 15(3) . .
C8 C6 C7 C2 177.7(14) . .
C3 C2 C7 C6A 7(2) . .
C1 C2 C7 C6A -165.4(12) . .
C3 C2 C7 C2A 95(4) . .
C1 C2 C7 C2A -78(3) . .
C3 C2 C7 C6 -14(3) . .
C1 C2 C7 C6 172.9(14) . .
C7 C6A C8 C13 -165.8(7) . .
C5A C6A C8 C13 19.8(12) . .
C7 C6A C8 C9 6.9(13) . .
C5A C6A C8 C9 -167.5(8) . .
C7 C6A C8 C6 76(2) . .
C5A C6A C8 C6 -99(2) . .
C5 C6 C8 C13 18(2) . .
C7 C6 C8 C13 -144.4(11) . .
C5 C6 C8 C9 -150.4(15) . .
C7 C6 C8 C9 48(2) . .
C5 C6 C8 C6A 89(3) . .
C7 C6 C8 C6A -73(2) . .
C13 C8 C9 C10 3.2(7) . .
C6A C8 C9 C10 -169.6(7) . .
C6 C8 C9 C10 172.4(9) . .
C8 C9 C10 C11 -0.7(8) . .
C9 C10 C11 C12 -2.3(7) . .
C10 C11 C12 C13 2.6(7) . .
C10 C11 C12 C14 -175.7(4) . .
C9 C8 C13 C12 -2.9(6) . .
C6A C8 C13 C12 170.3(6) . .
C6 C8 C13 C12 -170.9(11) . .
C11 C12 C13 C8 0.1(6) . .
C14 C12 C13 C8 178.4(4) . .
Cu1 O4 C14 O3 -7.0(5) 2_847 .
Cu1 O4 C14 C12 172.0(2) 2_847 .
Cu1 O3 C14 O4 8.1(5) 4_656 .
Cu1 O3 C14 C12 -170.9(2) 4_656 .
C11 C12 C14 O4 -14.0(5) . .
C13 C12 C14 O4 167.7(3) . .
C11 C12 C14 O3 165.1(4) . .
C13 C12 C14 O3 -13.2(5) . .
C15A N1 C15 C16 -96(2) . .
C19A N1 C15 C16 10.0(14) . .
C19 N1 C15 C16 -2.7(15) . .
Cu1 N1 C15 C16 170.6(7) . .
C15 N1 C15A C16A 85(2) . .
C19A N1 C15A C16A 0.1(14) . .
C19 N1 C15A C16A -14.8(15) . .
Cu1 N1 C15A C16A -173.8(7) . .
N1 C15 C16 C17 -4.6(15) . .
N1 C15A C16A C17A 1.4(15) . .
C15 C16 C17 C18 5(2) . .
C15 C16 C17 C20 -169.4(10) . .
C15A C16A C17A C18A 1(2) . .
C15A C16A C17A C20A 175.2(11) . .
C16 C17 C18 C19 1(3) . .
C20 C17 C18 C19 175.1(18) . .
C16A C17A C18A C19A -4(2) . .
C20A C17A C18A C19A -178.6(16) . .
C15 N1 C19 C18 9(2) . .
C15A N1 C19 C18 36(2) . .
C19A N1 C19 C18 -53(5) . .
Cu1 N1 C19 C18 -164.7(16) . .
C17 C18 C19 N1 -8(3) . .
C15 N1 C19A C18A -30(2) . .
C15A N1 C19A C18A -4(2) . .
C19 N1 C19A C18A 94(6) . .
Cu1 N1 C19A C18A 169.9(13) . .
C17A C18A C19A N1 6(3) . .
C16 C17 C20 C21 -127.1(13) . .
C18 C17 C20 C21 58(2) . .
C16A C17A C20A C21 150.4(14) . .
C18A C17A C20A C21 -36(2) . .
C16A C17A C20A C20A -74(6) . 3_658
C18A C17A C20A C20A 100(6) . 3_658
C16A C17A C20A C21 -41.9(18) . 3_658
C18A C17A C20A C21 132.1(17) . 3_658
O1 C1 O2 Cu1 -4.7(5) . 3_757
C2A C1 O2 Cu1 171.2(6) . 3_757
C2 C1 O2 Cu1 -175.2(11) . 3_757
C20A C20A C21 C20 148.1(15) 3_658 .
C17A C20A C21 C20 -45.9(13) . .
C21 C20A C21 C20 148.1(15) 3_658 .
C17A C20A C21 C20A 166(2) . 3_658
C21 C20A C21 C20A 0.000(3) 3_658 3_658
C17 C20 C21 C20A 44.5(12) . .
C17 C20 C21 C20A 73.0(16) . 3_658
