#------------------------------------------------------------------------------
#$Date: 2019-11-28 21:24:37 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244663 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/93/7239350.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_7239350
loop_
_publ_author_name
'Gobeze, Worku A.'
'Brooker, Sally'
_publ_section_title
;
 Two distinct tetranuclear motifs, rectangular vs. extended, are observed
 for complexes of a bis-tetradentate pyrimidine-based ligand
;
_journal_issue                   46
_journal_name_full               'RSC Advances'
_journal_page_first              24307
_journal_paper_doi               10.1039/c3ra45091k
_journal_volume                  3
_journal_year                    2013
_chemical_formula_sum            'C73 H79 Cl8 Cu4 N16 O4.5'
_chemical_formula_weight         1790.28
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                118.696(8)
_cell_angle_beta                 99.214(12)
_cell_angle_gamma                98.490(12)
_cell_formula_units_Z            1
_cell_length_a                   12.727(4)
_cell_length_b                   13.733(2)
_cell_length_c                   13.977(2)
_cell_measurement_reflns_used    7037
_cell_measurement_temperature    92(2)
_cell_measurement_theta_max      26.40
_cell_measurement_theta_min      2.71
_cell_volume                     2042.9(8)
_computing_cell_refinement       'APEX2 & SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      92(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker Kappa Apex II area detector'
_diffrn_measurement_method       'φ and 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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            42552
_diffrn_reflns_theta_full        26.56
_diffrn_reflns_theta_max         26.40
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    1.346
_exptl_absorpt_correction_T_max  0.8772
_exptl_absorpt_correction_T_min  0.6151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker AXS Inc.)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             917
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.912
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.139
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         8310
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0570
_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)+(0.0824P)²+6.9150P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1667
_refine_ls_wR_factor_ref         0.1752
_reflns_number_gt                7025
_reflns_number_total             8310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra45091k.txt
_cod_data_source_block           wag345
_cod_original_cell_volume        2042.8(8)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C73 H79 Cl8 Cu4 N16 O4.50'
_cod_database_code               7239350
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 0.94312(4) 0.86819(4) 0.37229(4) 0.02217(15) Uani 1 1 d . . .
Cu2 Cu 0.78879(4) 0.21727(4) 0.17885(4) 0.02541(16) Uani 1 1 d . . .
C1 C 0.7335(4) 0.4698(4) 0.2097(4) 0.0301(10) Uani 1 1 d . . .
C2 C 0.7108(4) 0.5391(4) 0.1662(4) 0.0323(10) Uani 1 1 d . . .
H2 H 0.6388 0.5282 0.1250 0.039 Uiso 1 1 calc R . .
C3 C 0.7991(4) 0.6245(4) 0.1864(4) 0.0334(11) Uani 1 1 d . . .
N11 N 0.9015(4) 0.6374(3) 0.2402(3) 0.0335(9) Uani 1 1 d . . .
C4 C 0.9156(4) 0.5651(4) 0.2778(4) 0.0306(10) Uani 1 1 d . . .
N15 N 0.8342(3) 0.4841(3) 0.2677(3) 0.0289(8) Uani 1 1 d . . .
C5 C 1.0289(4) 0.5730(4) 0.3309(4) 0.0318(10) Uani 1 1 d . . .
C6 C 1.1189(5) 0.6308(4) 0.3163(4) 0.0409(12) Uani 1 1 d . . .
H6 H 1.1078 0.6704 0.2771 0.049 Uiso 1 1 calc R . .
C7 C 1.2250(5) 0.6301(5) 0.3596(6) 0.0519(15) Uani 1 1 d . . .
H7 H 1.2861 0.6679 0.3480 0.062 Uiso 1 1 calc R . .
C8 C 1.2420(5) 0.5754(5) 0.4188(6) 0.0552(16) Uani 1 1 d . . .
H8 H 1.3148 0.5759 0.4484 0.066 Uiso 1 1 calc R . .
C9 C 1.1538(5) 0.5200(4) 0.4352(5) 0.0472(14) Uani 1 1 d . . .
H9 H 1.1657 0.4836 0.4777 0.057 Uiso 1 1 calc R . .
C10 C 1.0471(5) 0.5172(4) 0.3896(4) 0.0388(11) Uani 1 1 d . . .
H10 H 0.9861 0.4767 0.3989 0.047 Uiso 1 1 calc R . .
C11 C 0.7855(5) 0.7103(4) 0.1511(4) 0.0394(12) Uani 1 1 d . . .
H11A H 0.8384 0.7120 0.1068 0.047 Uiso 1 1 calc R . .
H11B H 0.7101 0.6863 0.1018 0.047 Uiso 1 1 calc R . .
N12 N 0.8043(3) 0.8277(3) 0.2506(3) 0.0269(8) Uani 1 1 d . . .
C12 C 0.7120(4) 0.8376(4) 0.3044(4) 0.0347(11) Uani 1 1 d . . .
H12A H 0.6420 0.7876 0.2460 0.042 Uiso 1 1 calc R . .
H12B H 0.7060 0.9180 0.3411 0.042 Uiso 1 1 calc R . .
C14 C 0.7313(4) 0.8026(4) 0.3918(4) 0.0315(10) Uani 1 1 d . . .
C15 C 0.6472(5) 0.7621(6) 0.4246(5) 0.0484(14) Uani 1 1 d . . .
H15 H 0.5727 0.7531 0.3906 0.058 Uiso 1 1 calc R . .
C16 C 0.6718(5) 0.7346(6) 0.5076(5) 0.0489(14) Uani 1 1 d . . .
H16 H 0.6146 0.7070 0.5314 0.059 Uiso 1 1 calc R . .
C17 C 0.7800(4) 0.7477(4) 0.5546(4) 0.0365(11) Uani 1 1 d . . .
H17 H 0.7989 0.7291 0.6113 0.044 Uiso 1 1 calc R . .
C18 C 0.8609(4) 0.7886(4) 0.5180(4) 0.0269(9) Uani 1 1 d . . .
H18 H 0.9359 0.7974 0.5502 0.032 Uiso 1 1 calc R . .
N13 N 0.8371(3) 0.8161(3) 0.4385(3) 0.0236(7) Uani 1 1 d . . .
C22 C 0.8274(4) 0.9123(4) 0.2135(4) 0.0302(10) Uani 1 1 d . . .
H22A H 0.8162 0.9868 0.2686 0.036 Uiso 1 1 calc R . .
H22B H 0.7765 0.8838 0.1388 0.036 Uiso 1 1 calc R . .
C24 C 0.9445(4) 0.9276(3) 0.2063(4) 0.0280(9) Uani 1 1 d . . .
C25 C 0.9797(5) 0.9579(4) 0.1333(4) 0.0346(11) Uani 1 1 d . . .
H25 H 0.9290 0.9681 0.0831 0.041 Uiso 1 1 calc R . .
C26 C 1.0897(5) 0.9731(4) 0.1347(4) 0.0376(12) Uani 1 1 d . . .
H26 H 1.1157 0.9937 0.0852 0.045 Uiso 1 1 calc R . .
C27 C 1.1615(4) 0.9581(4) 0.2085(4) 0.0360(11) Uani 1 1 d . . .
H27 H 1.2374 0.9679 0.2103 0.043 Uiso 1 1 calc R . .
C28 C 1.1217(4) 0.9285(4) 0.2799(4) 0.0315(10) Uani 1 1 d . . .
H28 H 1.1712 0.9188 0.3312 0.038 Uiso 1 1 calc R . .
N14 N 1.0148(3) 0.9133(3) 0.2786(3) 0.0254(8) Uani 1 1 d . . .
Cl3 Cl 1.09654(9) 0.90930(9) 0.50219(9) 0.0271(2) Uani 1 1 d . . .
C31 C 0.6433(4) 0.3742(4) 0.1929(4) 0.0318(10) Uani 1 1 d . . .
H31A H 0.6435 0.3824 0.2673 0.038 Uiso 1 1 calc R . .
H31B H 0.5713 0.3818 0.1622 0.038 Uiso 1 1 calc R . .
N16 N 0.6547(3) 0.2569(3) 0.1147(3) 0.0244(7) Uani 1 1 d . . .
C32 C 0.5582(4) 0.1724(4) 0.1025(4) 0.0269(9) Uani 1 1 d . . .
H32A H 0.5479 0.0970 0.0334 0.032 Uiso 1 1 calc R . .
H32B H 0.4907 0.1989 0.0955 0.032 Uiso 1 1 calc R . .
C34 C 0.5781(4) 0.1604(3) 0.2055(4) 0.0253(9) Uani 1 1 d . . .
C35 C 0.4938(4) 0.1239(4) 0.2411(4) 0.0318(10) Uani 1 1 d . . .
H35 H 0.4191 0.1096 0.2037 0.038 Uiso 1 1 calc R . .
C36 C 0.5198(4) 0.1084(4) 0.3324(4) 0.0356(11) Uani 1 1 d . . .
H36 H 0.4631 0.0822 0.3576 0.043 Uiso 1 1 calc R . .
C37 C 0.6304(4) 0.1319(4) 0.3865(4) 0.0329(10) Uani 1 1 d . . .
H37 H 0.6503 0.1221 0.4492 0.039 Uiso 1 1 calc R . .
C38 C 0.7104(4) 0.1697(4) 0.3469(4) 0.0298(9) Uani 1 1 d . . .
H38 H 0.7858 0.1871 0.3842 0.036 Uiso 1 1 calc R . .
N17 N 0.6849(3) 0.1826(3) 0.2576(3) 0.0255(7) Uani 1 1 d . . .
C42 C 0.6661(4) 0.2406(4) 0.0047(4) 0.0285(9) Uani 1 1 d . . .
H42A H 0.6237 0.2858 -0.0159 0.034 Uiso 1 1 calc R . .
H42B H 0.6363 0.1585 -0.0550 0.034 Uiso 1 1 calc R . .
C44 C 0.7862(4) 0.2795(4) 0.0131(4) 0.0275(9) Uani 1 1 d . . .
C45 C 0.8215(4) 0.3239(4) -0.0508(4) 0.0335(10) Uani 1 1 d . . .
H45 H 0.7700 0.3323 -0.1018 0.040 Uiso 1 1 calc R . .
C46 C 0.9345(5) 0.3559(4) -0.0379(4) 0.0377(12) Uani 1 1 d . . .
H46 H 0.9613 0.3857 -0.0808 0.045 Uiso 1 1 calc R . .
C47 C 1.0064(4) 0.3436(4) 0.0375(4) 0.0378(12) Uani 1 1 d . . .
H47 H 1.0836 0.3660 0.0481 0.045 Uiso 1 1 calc R . .
C48 C 0.9660(4) 0.2985(4) 0.0979(4) 0.0319(10) Uani 1 1 d . . .
H48 H 1.0162 0.2896 0.1494 0.038 Uiso 1 1 calc R . .
N18 N 0.8575(3) 0.2672(3) 0.0854(3) 0.0263(8) Uani 1 1 d . . .
Cl4 Cl 0.94303(9) 0.22260(9) 0.28506(10) 0.0306(2) Uani 1 1 d . . .
Cl5 Cl 0.72193(9) -0.00070(9) 0.01292(9) 0.0283(2) Uani 1 1 d . . .
O50 O 0.5393(9) -0.3586(9) 0.0123(12) 0.098(4) Uani 0.50 1 d P . .
H50X H 0.5117 -0.3745 0.0579 0.117 Uiso 0.50 1 d P . .
H50Y H 0.5470 -0.4250 -0.0307 0.117 Uiso 0.50 1 d P . .
O60 O 0.4849(6) -0.4643(7) -0.4511(7) 0.052(2) Uani 0.50 1 d P . .
H60X H 0.4260 -0.4902 -0.4427 0.062 Uiso 0.50 1 d P . .
H60Y H 0.4740 -0.5045 -0.5244 0.062 Uiso 0.50 1 d P . .
O70 O 0.7144(8) -0.2592(6) -0.0868(7) 0.058(2) Uani 0.50 1 d P A 1
H70 H 0.7156 -0.1885 -0.0599 0.069 Uiso 0.50 1 d P B 1
C70 C 0.7242(11) -0.3033(10) -0.1878(8) 0.052(3) Uani 0.50 1 d PU A 1
H70C H 0.6525 -0.3517 -0.2415 0.063 Uiso 0.50 1 calc PR A 1
H70A H 0.7772 -0.3502 -0.1976 0.063 Uiso 0.50 1 calc PR A 1
H70B H 0.7506 -0.2418 -0.2018 0.063 Uiso 0.50 1 calc PR A 1
O80 O 0.5902(11) -0.4350(14) -0.2624(11) 0.042(3) Uani 0.25 1 d PU C 2
H80X H 0.5915 -0.4756 -0.2304 0.050 Uiso 0.25 1 d P D 2
H80Y H 0.5555 -0.4458 -0.3245 0.050 Uiso 0.25 1 d P E 2
Cl20 Cl 0.4445(7) -0.3828(7) 0.1413(6) 0.064(2) Uani 0.25 1 d P F 1
Cl21 Cl 0.4036(5) -0.4286(7) 0.1510(5) 0.0405(15) Uani 0.25 1 d P G 2
O90 O 0.3989(7) -0.0188(7) 0.4506(7) 0.054(2) Uani 0.50 1 d P . .
H90X H 0.4652 -0.0051 0.4847 0.065 Uiso 0.50 1 d P . .
H90Y H 0.3537 0.0033 0.4933 0.065 Uiso 0.50 1 d P . .
Cl22 Cl 0.5931(2) 0.1440(2) 0.6684(3) 0.0516(7) Uani 0.50 1 d P . .
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'
Cl Cl 0.1484 0.1585 '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'
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_publ_flag
N14 Cu1 N13 165.64(16) y
N14 Cu1 N12 82.33(15) y
N13 Cu1 N12 83.35(15) y
N14 Cu1 Cl3 97.02(12) y
N13 Cu1 Cl3 97.32(11) y
N12 Cu1 Cl3 178.59(12) y
N17 Cu2 N18 163.54(16) y
N17 Cu2 N16 81.38(14) y
N18 Cu2 N16 82.23(15) y
N17 Cu2 Cl4 97.44(11) y
N18 Cu2 Cl4 97.99(12) y
N16 Cu2 Cl4 164.83(11) y
N17 Cu2 Cl5 89.29(11) y
N18 Cu2 Cl5 92.83(10) y
N16 Cu2 Cl5 92.33(10) y
Cl4 Cu2 Cl5 102.80(4) y
N15 C1 C2 122.6(4) ?
N15 C1 C31 116.8(4) ?
C2 C1 C31 120.6(5) ?
C3 C2 C1 116.1(5) ?
N11 C3 C2 122.4(4) ?
N11 C3 C11 115.7(4) ?
C2 C3 C11 122.0(5) ?
C3 N11 C4 117.1(4) ?
N15 C4 N11 124.7(5) ?
N15 C4 C5 117.3(4) ?
N11 C4 C5 118.0(4) ?
C1 N15 C4 116.9(4) ?
C10 C5 C6 119.2(5) ?
C10 C5 C4 120.4(4) ?
C6 C5 C4 120.3(5) ?
C7 C6 C5 119.7(5) ?
C8 C7 C6 120.6(6) ?
C7 C8 C9 120.0(6) ?
C8 C9 C10 119.9(6) ?
C5 C10 C9 120.6(5) ?
N12 C11 C3 111.6(4) ?
C12 N12 C11 111.8(4) ?
C12 N12 C22 113.9(4) ?
C11 N12 C22 108.1(3) ?
C12 N12 Cu1 106.6(3) ?
C11 N12 Cu1 111.2(3) ?
C22 N12 Cu1 105.0(3) ?
N12 C12 C14 110.1(4) ?
N13 C14 C15 121.3(4) ?
N13 C14 C12 115.7(4) ?
C15 C14 C12 123.0(4) ?
C14 C15 C16 119.5(5) ?
C17 C16 C15 119.0(5) ?
C16 C17 C18 118.8(5) ?
N13 C18 C17 122.1(4) ?
C18 N13 C14 119.2(4) ?
C18 N13 Cu1 126.7(3) ?
C14 N13 Cu1 114.0(3) ?
N12 C22 C24 108.4(4) ?
N14 C24 C25 121.7(5) ?
N14 C24 C22 115.4(4) ?
C25 C24 C22 122.9(4) ?
C26 C25 C24 118.8(5) ?
C27 C26 C25 119.4(4) ?
C26 C27 C28 119.2(5) ?
N14 C28 C27 121.6(5) ?
C28 N14 C24 119.2(4) ?
C28 N14 Cu1 127.1(3) ?
C24 N14 Cu1 113.6(3) ?
N16 C31 C1 113.3(4) ?
C42 N16 C32 112.6(3) ?
C42 N16 C31 112.7(3) ?
C32 N16 C31 107.2(3) ?
C42 N16 Cu2 106.1(3) ?
C32 N16 Cu2 104.1(2) ?
C31 N16 Cu2 113.8(3) ?
N16 C32 C34 108.8(3) ?
N17 C34 C35 121.8(4) ?
N17 C34 C32 115.2(4) ?
C35 C34 C32 122.9(4) ?
C34 C35 C36 119.0(4) ?
C35 C36 C37 119.1(4) ?
C38 C37 C36 118.6(4) ?
N17 C38 C37 122.0(4) ?
C38 N17 C34 119.4(4) ?
C38 N17 Cu2 126.9(3) ?
C34 N17 Cu2 113.4(3) ?
N16 C42 C44 109.4(4) ?
N18 C44 C45 121.7(4) ?
N18 C44 C42 115.5(4) ?
C45 C44 C42 122.8(4) ?
C44 C45 C46 118.3(5) ?
C47 C46 C45 119.0(4) ?
C46 C47 C48 119.8(5) ?
N18 C48 C47 121.3(5) ?
C44 N18 C48 119.8(4) ?
C44 N18 Cu2 114.3(3) ?
C48 N18 Cu2 125.5(3) ?
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 N14 1.981(4) . y
Cu1 N13 1.985(4) . y
Cu1 N12 2.040(4) . y
Cu1 Cl3 2.2322(13) . y
Cu2 N17 1.993(4) . y
Cu2 N18 1.998(4) . y
Cu2 N16 2.065(4) . y
Cu2 Cl4 2.2321(13) . y
Cu2 Cl5 2.6480(13) . y
C1 N15 1.334(6) . ?
C1 C2 1.392(6) . ?
C1 C31 1.508(6) . ?
C2 C3 1.382(7) . ?
C3 N11 1.336(7) . ?
C3 C11 1.501(6) . ?
N11 C4 1.347(6) . ?
C4 N15 1.339(6) . ?
C4 C5 1.476(7) . ?
C5 C10 1.381(7) . ?
C5 C6 1.393(7) . ?
C6 C7 1.391(9) . ?
C7 C8 1.372(9) . ?
C8 C9 1.376(9) . ?
C9 C10 1.393(8) . ?
C11 N12 1.488(6) . ?
N12 C12 1.482(6) . ?
N12 C22 1.494(5) . ?
C12 C14 1.512(6) . ?
C14 N13 1.343(6) . ?
C14 C15 1.374(7) . ?
C15 C16 1.388(8) . ?
C16 C17 1.372(8) . ?
C17 C18 1.383(6) . ?
C18 N13 1.341(5) . ?
C22 C24 1.502(7) . ?
C24 N14 1.347(6) . ?
C24 C25 1.383(6) . ?
C25 C26 1.380(8) . ?
C26 C27 1.379(8) . ?
C27 C28 1.381(7) . ?
C28 N14 1.341(6) . ?
C31 N16 1.497(5) . ?
N16 C42 1.479(6) . ?
N16 C32 1.485(5) . ?
C32 C34 1.512(6) . ?
C34 N17 1.348(6) . ?
C34 C35 1.379(6) . ?
C35 C36 1.389(7) . ?
C36 C37 1.396(7) . ?
C37 C38 1.383(7) . ?
C38 N17 1.340(6) . ?
C42 C44 1.509(6) . ?
C44 N18 1.337(6) . ?
C44 C45 1.394(6) . ?
C45 C46 1.396(7) . ?
C46 C47 1.373(8) . ?
C47 C48 1.381(7) . ?
C48 N18 1.340(6) . ?
O60 O60 1.404(15) 2_644 ?
O70 C70 1.278(13) . ?
O90 Cl22 1.758(9) 2_656 ?
Cl22 O90 1.758(9) 2_656 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O80 H80Y O60 0.84 1.73 2.570(16) 178.6 .
O90 H90X Cl22 0.85 2.46 3.131(10) 136.6 .
O70 H70 Cl5 0.85 2.26 3.108(7) 178.9 .
O50 H50X Cl21 0.87 2.31 3.169(16) 167.9 .
O50 H50Y Cl20 0.85 2.36 3.209(14) 173.8 2_645
O50 H50Y Cl21 0.85 2.18 3.006(14) 165.5 2_645
O80 H80X Cl21 0.87 2.09 2.956(17) 179.1 2_645
O90 H90X O90 0.85 1.72 2.566(18) 177.8 2_656
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
N15 C1 C2 C3 0.0(7)
C31 C1 C2 C3 179.8(4)
C1 C2 C3 N11 2.8(7)
C1 C2 C3 C11 -175.9(4)
C2 C3 N11 C4 -1.9(6)
C11 C3 N11 C4 176.9(4)
C3 N11 C4 N15 -2.0(6)
C3 N11 C4 C5 176.2(4)
C2 C1 N15 C4 -3.5(6)
C31 C1 N15 C4 176.7(4)
N11 C4 N15 C1 4.6(6)
C5 C4 N15 C1 -173.5(4)
N15 C4 C5 C10 -14.0(6)
N11 C4 C5 C10 167.8(4)
N15 C4 C5 C6 162.0(4)
N11 C4 C5 C6 -16.3(6)
C10 C5 C6 C7 0.9(7)
C4 C5 C6 C7 -175.1(4)
C5 C6 C7 C8 -1.6(8)
C6 C7 C8 C9 0.4(9)
C7 C8 C9 C10 1.4(8)
C6 C5 C10 C9 1.0(7)
C4 C5 C10 C9 176.9(4)
C8 C9 C10 C5 -2.1(8)
N11 C3 C11 N12 -67.9(6)
C2 C3 C11 N12 110.9(5)
C3 C11 N12 C12 -72.8(5)
C3 C11 N12 C22 161.0(4)
C3 C11 N12 Cu1 46.3(5)
N14 Cu1 N12 C12 -153.2(3)
N13 Cu1 N12 C12 25.7(3)
N14 Cu1 N12 C11 84.6(3)
N13 Cu1 N12 C11 -96.5(3)
N14 Cu1 N12 C22 -32.0(3)
N13 Cu1 N12 C22 146.9(3)
C11 N12 C12 C14 87.9(5)
C22 N12 C12 C14 -149.2(4)
Cu1 N12 C12 C14 -33.9(4)
N12 C12 C14 N13 26.5(6)
N12 C12 C14 C15 -155.1(5)
N13 C14 C15 C16 0.0(9)
C12 C14 C15 C16 -178.3(6)
C14 C15 C16 C17 -0.4(10)
C15 C16 C17 C18 0.3(9)
C16 C17 C18 N13 0.3(7)
C17 C18 N13 C14 -0.7(6)
C17 C18 N13 Cu1 -176.8(3)
C15 C14 N13 C18 0.5(7)
C12 C14 N13 C18 179.0(4)
C15 C14 N13 Cu1 177.1(4)
C12 C14 N13 Cu1 -4.4(5)
N14 Cu1 N13 C18 168.2(5)
N12 Cu1 N13 C18 163.8(4)
Cl3 Cu1 N13 C18 -14.9(4)
N14 Cu1 N13 C14 -8.1(7)
N12 Cu1 N13 C14 -12.4(3)
Cl3 Cu1 N13 C14 168.8(3)
C12 N12 C22 C24 157.0(4)
C11 N12 C22 C24 -78.1(5)
Cu1 N12 C22 C24 40.7(4)
N12 C22 C24 N14 -30.0(5)
N12 C22 C24 C25 151.9(4)
N14 C24 C25 C26 0.3(7)
C22 C24 C25 C26 178.3(4)
C24 C25 C26 C27 -0.1(7)
C25 C26 C27 C28 -0.3(7)
C26 C27 C28 N14 0.5(7)
C27 C28 N14 C24 -0.3(6)
C27 C28 N14 Cu1 178.8(3)
C25 C24 N14 C28 -0.1(6)
C22 C24 N14 C28 -178.2(4)
C25 C24 N14 Cu1 -179.3(3)
C22 C24 N14 Cu1 2.6(5)
N13 Cu1 N14 C28 -166.2(5)
N12 Cu1 N14 C28 -161.8(4)
Cl3 Cu1 N14 C28 17.0(4)
N13 Cu1 N14 C24 13.0(7)
N12 Cu1 N14 C24 17.4(3)
Cl3 Cu1 N14 C24 -163.9(3)
N15 C1 C31 N16 -69.3(5)
C2 C1 C31 N16 110.9(5)
C1 C31 N16 C42 -53.0(5)
C1 C31 N16 C32 -177.5(4)
C1 C31 N16 Cu2 67.9(4)
N17 Cu2 N16 C42 -154.1(3)
N18 Cu2 N16 C42 27.4(3)
Cl4 Cu2 N16 C42 119.2(4)
Cl5 Cu2 N16 C42 -65.2(2)
N17 Cu2 N16 C32 -35.1(3)
N18 Cu2 N16 C32 146.4(3)
Cl4 Cu2 N16 C32 -121.7(4)
Cl5 Cu2 N16 C32 53.8(3)
N17 Cu2 N16 C31 81.3(3)
N18 Cu2 N16 C31 -97.2(3)
Cl4 Cu2 N16 C31 -5.3(6)
Cl5 Cu2 N16 C31 170.2(3)
C42 N16 C32 C34 156.3(3)
C31 N16 C32 C34 -79.1(4)
Cu2 N16 C32 C34 41.8(4)
N16 C32 C34 N17 -27.3(5)
N16 C32 C34 C35 155.8(4)
N17 C34 C35 C36 -0.7(7)
C32 C34 C35 C36 175.9(4)
C34 C35 C36 C37 1.0(7)
C35 C36 C37 C38 -0.1(7)
C36 C37 C38 N17 -1.1(7)
C37 C38 N17 C34 1.4(6)
C37 C38 N17 Cu2 -171.9(3)
C35 C34 N17 C38 -0.5(6)
C32 C34 N17 C38 -177.3(4)
C35 C34 N17 Cu2 173.7(3)
C32 C34 N17 Cu2 -3.2(4)
N18 Cu2 N17 C38 -158.9(5)
N16 Cu2 N17 C38 -164.1(4)
Cl4 Cu2 N17 C38 0.6(4)
Cl5 Cu2 N17 C38 103.4(4)
N18 Cu2 N17 C34 27.4(7)
N16 Cu2 N17 C34 22.3(3)
Cl4 Cu2 N17 C34 -173.0(3)
Cl5 Cu2 N17 C34 -70.2(3)
C32 N16 C42 C44 -150.5(4)
C31 N16 C42 C44 88.0(4)
Cu2 N16 C42 C44 -37.2(4)
N16 C42 C44 N18 30.6(5)
N16 C42 C44 C45 -150.3(4)
N18 C44 C45 C46 0.0(7)
C42 C44 C45 C46 -179.0(4)
C44 C45 C46 C47 -0.7(7)
C45 C46 C47 C48 1.0(7)
C46 C47 C48 N18 -0.6(7)
C45 C44 N18 C48 0.4(6)
C42 C44 N18 C48 179.5(4)
C45 C44 N18 Cu2 174.0(3)
C42 C44 N18 Cu2 -6.9(5)
C47 C48 N18 C44 0.0(6)
C47 C48 N18 Cu2 -172.9(3)
N17 Cu2 N18 C44 -17.2(7)
N16 Cu2 N18 C44 -12.0(3)
Cl4 Cu2 N18 C44 -176.7(3)
Cl5 Cu2 N18 C44 80.0(3)
N17 Cu2 N18 C48 156.0(5)
N16 Cu2 N18 C48 161.2(4)
Cl4 Cu2 N18 C48 -3.5(4)
Cl5 Cu2 N18 C48 -106.8(3)
