#------------------------------------------------------------------------------
#$Date: 2016-03-25 09:37:47 +0100 (vie 25 de mar de 2016) $
#$Revision: 179757 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/53/7005302.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_7005302
loop_
_publ_author_name
'Price, Jason R.'
'Lan, Yanhua'
'Brooker, Sally'
_publ_section_title
;
 Pyridazine-bridged copper(I) complexes of bis-bidentate ligands:
 tetranuclear [2 x 2] grid versus dinuclear side-by-side architectures
 as a function of ligand substituents.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1807
_journal_page_last               1820
_journal_paper_doi               10.1039/B700503B
_journal_year                    2007
_chemical_formula_moiety         'C72 H40 Cl16 Cu4 N16'
_chemical_formula_sum            'C72 H40 Cl16 Cu4 N16'
_chemical_formula_weight         1950.56
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/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                 93.697(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.4033(7)
_cell_length_b                   13.4597(4)
_cell_length_c                   21.0965(7)
_cell_measurement_temperature    83(2)
_cell_volume                     5781.5(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111556
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.35
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SCALE (Bruker, 2004)'
_exptl_crystal_colour            red-black
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             1944
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.631
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         11361
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0519
_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)+(0.0887P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1418
_refine_ls_wR_factor_ref         0.1511
_reflns_number_gt                7918
_reflns_number_total             11361
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            B700503B.txt
_cod_data_source_block           jrp114cus
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_database_code               7005302
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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 0.301314(19) 0.45272(3) 0.138225(18) 0.02949(12) Uani 1 1 d . . .
Cu2 Cu 0.36699(2) 0.44944(3) 0.305633(17) 0.02904(12) Uani 1 1 d . . .
N1 N 0.32516(12) 0.33231(18) 0.19019(12) 0.0294(6) Uani 1 1 d . . .
N2 N 0.34648(13) 0.33196(18) 0.25166(12) 0.0288(6) Uani 1 1 d . . .
C2 C 0.36103(18) 0.2434(2) 0.28025(16) 0.0382(8) Uani 1 1 d . . .
C3 C 0.3542(2) 0.1534(3) 0.2493(2) 0.0597(12) Uani 1 1 d . . .
H3 H 0.3638 0.0926 0.2708 0.072 Uiso 1 1 calc R . .
C4 C 0.3331(2) 0.1550(3) 0.18631(19) 0.0543(11) Uani 1 1 d . . .
H4 H 0.3279 0.0952 0.1626 0.065 Uiso 1 1 calc R . .
C5 C 0.31946(16) 0.2466(2) 0.15815(16) 0.0336(8) Uani 1 1 d . . .
C6 C 0.29765(15) 0.2600(2) 0.09090(15) 0.0325(7) Uani 1 1 d . . .
H6 H 0.2968 0.2050 0.0627 0.039 Uiso 1 1 calc R . .
N3 N 0.28004(13) 0.34455(19) 0.07075(12) 0.0296(6) Uani 1 1 d . . .
C8 C 0.25511(16) 0.3548(2) 0.00750(15) 0.0327(7) Uani 1 1 d . . .
C9 C 0.26623(16) 0.4479(2) -0.02261(16) 0.0352(8) Uani 1 1 d . . .
H9 H 0.2885 0.5004 -0.0001 0.042 Uiso 1 1 calc R . .
C10 C 0.24365(19) 0.4595(3) -0.08528(17) 0.0424(9) Uani 1 1 d . . .
Cl1 Cl 0.25781(5) 0.56718(8) -0.12422(5) 0.0524(3) Uani 1 1 d . . .
C11 C 0.20786(19) 0.3834(3) -0.11862(18) 0.0503(10) Uani 1 1 d . . .
H11 H 0.1928 0.3916 -0.1618 0.060 Uiso 1 1 calc R . .
C12 C 0.19580(19) 0.2979(3) -0.08655(18) 0.0493(10) Uani 1 1 d . . .
Cl2 Cl 0.14742(6) 0.20629(8) -0.12576(5) 0.0652(3) Uani 1 1 d . . .
C13 C 0.21890(16) 0.2797(3) -0.02520(16) 0.0373(8) Uani 1 1 d . . .
H13 H 0.2107 0.2180 -0.0053 0.045 Uiso 1 1 calc R . .
C16 C 0.38574(18) 0.2541(2) 0.34752(17) 0.0409(9) Uani 1 1 d . . .
H16 H 0.3963 0.1976 0.3731 0.049 Uiso 1 1 calc R . .
N4 N 0.39238(13) 0.34258(19) 0.37004(12) 0.0336(6) Uani 1 1 d . . .
C18 C 0.41710(17) 0.3550(3) 0.43406(16) 0.0389(8) Uani 1 1 d . . .
C19 C 0.40154(17) 0.4438(2) 0.46417(16) 0.0366(8) Uani 1 1 d . . .
H19 H 0.3756 0.4929 0.4420 0.044 Uiso 1 1 calc R . .
C20 C 0.42425(18) 0.4592(3) 0.52631(17) 0.0427(9) Uani 1 1 d . . .
Cl3 Cl 0.40526(5) 0.56754(7) 0.56373(5) 0.0509(3) Uani 1 1 d . . .
C21 C 0.46409(19) 0.3902(3) 0.55836(17) 0.0463(9) Uani 1 1 d . . .
H21 H 0.4793 0.4011 0.6013 0.056 Uiso 1 1 calc R . .
C22 C 0.4817(2) 0.3041(3) 0.52655(19) 0.0530(10) Uani 1 1 d . . .
Cl4 Cl 0.53307(7) 0.21992(10) 0.56583(5) 0.0806(4) Uani 1 1 d . . .
C23 C 0.45796(19) 0.2856(3) 0.46568(17) 0.0447(9) Uani 1 1 d . . .
H23 H 0.4692 0.2258 0.4450 0.054 Uiso 1 1 calc R . .
N31 N 0.24600(13) 0.56972(18) 0.15797(12) 0.0279(6) Uani 1 1 d . . .
N32 N 0.18520(13) 0.56733(17) 0.17665(11) 0.0267(6) Uani 1 1 d . . .
C32 C 0.15268(17) 0.6552(2) 0.18338(15) 0.0335(8) Uani 1 1 d . . .
C33 C 0.18057(18) 0.7464(2) 0.17430(17) 0.0400(8) Uani 1 1 d . . .
H33 H 0.1567 0.8060 0.1801 0.048 Uiso 1 1 calc R . .
C34 C 0.24430(18) 0.7488(2) 0.15651(17) 0.0415(8) Uani 1 1 d . . .
H34 H 0.2663 0.8100 0.1509 0.050 Uiso 1 1 calc R . .
C35 C 0.27528(16) 0.6592(2) 0.14715(15) 0.0319(7) Uani 1 1 d . . .
C36 C 0.34155(17) 0.6499(2) 0.12608(18) 0.0411(9) Uani 1 1 d . . .
H36 H 0.3659 0.7076 0.1168 0.049 Uiso 1 1 calc R . .
N33 N 0.36686(14) 0.56361(19) 0.12005(13) 0.0336(6) Uani 1 1 d . . .
C38 C 0.43211(18) 0.5535(3) 0.10012(16) 0.0398(8) Uani 1 1 d . . .
C39 C 0.46686(17) 0.6317(3) 0.07345(16) 0.0438(9) Uani 1 1 d . . .
H39 H 0.4469 0.6948 0.0661 0.053 Uiso 1 1 calc R . .
C40 C 0.5296(2) 0.6148(4) 0.05849(19) 0.0625(13) Uani 1 1 d . . .
Cl31 Cl 0.57317(6) 0.70973(12) 0.02518(6) 0.0839(4) Uani 1 1 d . . .
C41 C 0.5608(2) 0.5244(5) 0.0672(2) 0.0693(15) Uani 1 1 d . . .
H41 H 0.6049 0.5151 0.0564 0.083 Uiso 1 1 calc R . .
C42 C 0.5256(2) 0.4480(4) 0.0922(2) 0.0610(13) Uani 1 1 d . . .
Cl32 Cl 0.56230(6) 0.33252(11) 0.10285(7) 0.0944(5) Uani 1 1 d . . .
C43 C 0.46183(19) 0.4604(3) 0.10934(19) 0.0494(10) Uani 1 1 d . . .
H43 H 0.4387 0.4069 0.1270 0.059 Uiso 1 1 calc R . .
C46 C 0.08568(17) 0.6432(2) 0.20201(15) 0.0327(7) Uani 1 1 d . . .
H46 H 0.0579 0.6993 0.2058 0.039 Uiso 1 1 calc R . .
N34 N 0.06491(13) 0.55513(18) 0.21328(11) 0.0283(6) Uani 1 1 d . . .
C48 C -0.00102(17) 0.5414(2) 0.23171(15) 0.0326(7) Uani 1 1 d . . .
C49 C -0.03660(17) 0.6160(3) 0.25752(15) 0.0367(8) Uani 1 1 d . . .
H49 H -0.0180 0.6800 0.2648 0.044 Uiso 1 1 calc R . .
C50 C -0.10098(18) 0.5955(3) 0.27283(17) 0.0457(9) Uani 1 1 d . . .
Cl33 Cl -0.14754(5) 0.68736(9) 0.30513(5) 0.0640(3) Uani 1 1 d . . .
C51 C -0.12986(19) 0.5038(3) 0.26223(17) 0.0491(10) Uani 1 1 d . . .
H51 H -0.1741 0.4917 0.2716 0.059 Uiso 1 1 calc R . .
C52 C -0.0910(2) 0.4284(3) 0.23693(17) 0.0443(9) Uani 1 1 d . . .
Cl34 Cl -0.12597(6) 0.31262(8) 0.22523(6) 0.0675(3) Uani 1 1 d . . .
C53 C -0.02810(17) 0.4456(3) 0.22279(16) 0.0374(8) Uani 1 1 d . . .
H53 H -0.0024 0.3934 0.2070 0.045 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N31 Cu1 N1 130.22(10) . . y
N31 Cu1 N33 81.35(11) . . y
N1 Cu1 N33 123.53(11) . . y
N31 Cu1 N3 127.15(11) . . y
N1 Cu1 N3 80.74(11) . . y
N33 Cu1 N3 119.61(10) . . y
N32 Cu2 N2 131.28(11) 2 . y
N32 Cu2 N4 124.48(11) 2 . y
N2 Cu2 N4 81.59(11) . . y
N32 Cu2 N34 81.86(11) 2 2 y
N2 Cu2 N34 124.40(10) . 2 y
N4 Cu2 N34 118.53(11) . 2 y
C5 N1 N2 119.8(3) . . ?
C5 N1 Cu1 114.3(2) . . ?
N2 N1 Cu1 125.84(18) . . ?
N1 N2 C2 118.7(2) . . ?
N1 N2 Cu2 126.69(18) . . ?
C2 N2 Cu2 114.4(2) . . ?
N2 C2 C3 123.2(3) . . ?
N2 C2 C16 113.0(3) . . ?
C3 C2 C16 123.8(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 H3 121.3 . . ?
C2 C3 H3 121.3 . . ?
C3 C4 C5 118.1(3) . . ?
C3 C4 H4 120.9 . . ?
C5 C4 H4 120.9 . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 113.1(3) . . ?
C4 C5 C6 124.2(3) . . ?
N3 C6 C5 119.9(3) . . ?
N3 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
C6 N3 C8 119.2(3) . . ?
C6 N3 Cu1 111.2(2) . . ?
C8 N3 Cu1 129.3(2) . . ?
N3 C8 C13 122.8(3) . . ?
N3 C8 C9 116.8(3) . . ?
C13 C8 C9 120.4(3) . . ?
C10 C9 C8 118.1(3) . . ?
C10 C9 H9 120.9 . . ?
C8 C9 H9 120.9 . . ?
C9 C10 C11 121.6(3) . . ?
C9 C10 Cl1 120.1(3) . . ?
C11 C10 Cl1 118.3(3) . . ?
C12 C11 C10 117.8(3) . . ?
C12 C11 H11 121.1 . . ?
C10 C11 H11 121.1 . . ?
C11 C12 C13 123.8(4) . . ?
C11 C12 Cl2 118.2(3) . . ?
C13 C12 Cl2 118.0(3) . . ?
C12 C13 C8 118.2(4) . . ?
C12 C13 H13 120.9 . . ?
C8 C13 H13 120.9 . . ?
N4 C16 C2 117.7(3) . . ?
N4 C16 H16 121.1 . . ?
C2 C16 H16 121.1 . . ?
C16 N4 C18 118.9(3) . . ?
C16 N4 Cu2 113.2(2) . . ?
C18 N4 Cu2 127.9(2) . . ?
C23 C18 C19 120.1(3) . . ?
C23 C18 N4 122.7(3) . . ?
C19 C18 N4 117.1(3) . . ?
C20 C19 C18 119.2(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 121.1(4) . . ?
C19 C20 Cl3 119.6(3) . . ?
C21 C20 Cl3 119.3(3) . . ?
C20 C21 C22 118.9(4) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 H21 120.5 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 Cl4 120.1(3) . . ?
C21 C22 Cl4 118.8(3) . . ?
C22 C23 C18 119.5(4) . . ?
C22 C23 H23 120.2 . . ?
C18 C23 H23 120.2 . . ?
N32 N31 C35 119.8(2) . . ?
N32 N31 Cu1 126.52(18) . . ?
C35 N31 Cu1 113.6(2) . . ?
N31 N32 C32 118.7(2) . . ?
N31 N32 Cu2 127.33(18) . 2 ?
C32 N32 Cu2 114.0(2) . 2 ?
N32 C32 C33 123.4(3) . . ?
N32 C32 C46 113.8(3) . . ?
C33 C32 C46 122.8(3) . . ?
C32 C33 C34 117.8(3) . . ?
C32 C33 H33 121.1 . . ?
C34 C33 H33 121.1 . . ?
C33 C34 C35 117.9(3) . . ?
C33 C34 H34 121.1 . . ?
C35 C34 H34 121.1 . . ?
N31 C35 C34 122.3(3) . . ?
N31 C35 C36 113.5(3) . . ?
C34 C35 C36 124.1(3) . . ?
N33 C36 C35 119.8(3) . . ?
N33 C36 H36 120.1 . . ?
C35 C36 H36 120.1 . . ?
C36 N33 C38 120.4(3) . . ?
C36 N33 Cu1 111.6(2) . . ?
C38 N33 Cu1 128.0(2) . . ?
C43 C38 C39 120.0(4) . . ?
C43 C38 N33 116.6(3) . . ?
C39 C38 N33 123.3(3) . . ?
C40 C39 C38 118.3(4) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
C39 C40 C41 123.4(4) . . ?
C39 C40 Cl31 119.2(4) . . ?
C41 C40 Cl31 117.4(4) . . ?
C42 C41 C40 117.5(4) . . ?
C42 C41 H41 121.3 . . ?
C40 C41 H41 121.3 . . ?
C41 C42 C43 122.2(4) . . ?
C41 C42 Cl32 119.1(4) . . ?
C43 C42 Cl32 118.7(4) . . ?
C42 C43 C38 118.5(4) . . ?
C42 C43 H43 120.7 . . ?
C38 C43 H43 120.7 . . ?
N34 C46 C32 118.6(3) . . ?
N34 C46 H46 120.7 . . ?
C32 C46 H46 120.7 . . ?
C46 N34 C48 119.6(3) . . ?
C46 N34 Cu2 111.7(2) . 2 ?
C48 N34 Cu2 128.5(2) . 2 ?
C49 C48 C53 120.6(3) . . ?
C49 C48 N34 122.8(3) . . ?
C53 C48 N34 116.6(3) . . ?
C48 C49 C50 118.4(3) . . ?
C48 C49 H49 120.8 . . ?
C50 C49 H49 120.8 . . ?
C51 C50 C49 122.4(4) . . ?
C51 C50 Cl33 117.7(3) . . ?
C49 C50 Cl33 119.9(3) . . ?
C50 C51 C52 117.3(3) . . ?
C50 C51 H51 121.3 . . ?
C52 C51 H51 121.3 . . ?
C53 C52 C51 121.6(3) . . ?
C53 C52 Cl34 120.7(3) . . ?
C51 C52 Cl34 117.7(3) . . ?
C52 C53 C48 119.6(3) . . ?
C52 C53 H53 120.2 . . ?
C48 C53 H53 120.2 . . ?
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 N31 1.997(2) . y
Cu1 N1 1.999(3) . y
Cu1 N33 2.056(3) . y
Cu1 N3 2.063(2) . y
Cu2 N32 1.960(2) 2 y
Cu2 N2 1.977(2) . y
Cu2 N4 2.023(3) . y
Cu2 N34 2.046(3) 2 y
N1 C5 1.339(4) . ?
N1 N2 1.341(4) . ?
N2 C2 1.360(4) . ?
C2 C3 1.379(5) . ?
C2 C16 1.482(5) . ?
C3 C4 1.370(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.471(5) . ?
C6 N3 1.259(4) . ?
C6 H6 0.9500 . ?
N3 C8 1.404(4) . ?
C8 C13 1.407(4) . ?
C8 C9 1.430(5) . ?
C9 C10 1.381(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(5) . ?
C10 Cl1 1.700(4) . ?
C11 C12 1.365(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.371(5) . ?
C12 Cl2 1.753(4) . ?
C13 H13 0.9500 . ?
C16 N4 1.286(4) . ?
C16 H16 0.9500 . ?
N4 C18 1.421(4) . ?
C18 C23 1.393(5) . ?
C18 C19 1.400(5) . ?
C19 C20 1.378(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(5) . ?
C20 Cl3 1.715(4) . ?
C21 C22 1.398(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.366(5) . ?
C22 Cl4 1.720(4) . ?
C23 H23 0.9500 . ?
N31 N32 1.326(4) . ?
N31 C35 1.370(4) . ?
N32 C32 1.367(4) . ?
N32 Cu2 1.960(3) 2 ?
C32 C33 1.372(5) . ?
C32 C46 1.455(5) . ?
C33 C34 1.377(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.456(5) . ?
C36 N33 1.280(4) . ?
C36 H36 0.9500 . ?
N33 C38 1.428(4) . ?
C38 C43 1.400(5) . ?
C38 C39 1.407(5) . ?
C39 C40 1.357(6) . ?
C39 H39 0.9500 . ?
C40 C41 1.381(7) . ?
C40 Cl31 1.731(5) . ?
C41 C42 1.378(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(6) . ?
C42 Cl32 1.734(5) . ?
C43 H43 0.9500 . ?
C46 N34 1.286(4) . ?
C46 H46 0.9500 . ?
N34 C48 1.436(4) . ?
N34 Cu2 2.046(3) 2 ?
C48 C49 1.372(5) . ?
C48 C53 1.410(5) . ?
C49 C50 1.400(5) . ?
C49 H49 0.9500 . ?
C50 C51 1.380(6) . ?
C50 Cl33 1.726(4) . ?
C51 C52 1.413(5) . ?
C51 H51 0.9500 . ?
C52 C53 1.355(5) . ?
C52 Cl34 1.726(4) . ?
C53 H53 0.9500 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N31 Cu1 N1 C5 134.5(2) . . . . ?
N33 Cu1 N1 C5 -116.6(2) . . . . ?
N3 Cu1 N1 C5 2.9(2) . . . . ?
N31 Cu1 N1 N2 -46.7(3) . . . . ?
N33 Cu1 N1 N2 62.2(3) . . . . ?
N3 Cu1 N1 N2 -178.3(3) . . . . ?
C5 N1 N2 C2 -0.9(4) . . . . ?
Cu1 N1 N2 C2 -179.7(2) . . . . ?
C5 N1 N2 Cu2 173.5(2) . . . . ?
Cu1 N1 N2 Cu2 -5.3(4) . . . . ?
N32 Cu2 N2 N1 53.5(3) 2 . . . ?
N4 Cu2 N2 N1 -177.4(3) . . . . ?
N34 Cu2 N2 N1 -58.4(3) 2 . . . ?
N32 Cu2 N2 C2 -132.0(2) 2 . . . ?
N4 Cu2 N2 C2 -2.8(2) . . . . ?
N34 Cu2 N2 C2 116.1(2) 2 . . . ?
N1 N2 C2 C3 -0.8(5) . . . . ?
Cu2 N2 C2 C3 -175.8(3) . . . . ?
N1 N2 C2 C16 178.4(3) . . . . ?
Cu2 N2 C2 C16 3.4(4) . . . . ?
N2 C2 C3 C4 1.5(7) . . . . ?
C16 C2 C3 C4 -177.6(4) . . . . ?
C2 C3 C4 C5 -0.6(7) . . . . ?
N2 N1 C5 C4 1.8(5) . . . . ?
Cu1 N1 C5 C4 -179.2(3) . . . . ?
N2 N1 C5 C6 -178.1(3) . . . . ?
Cu1 N1 C5 C6 0.9(3) . . . . ?
C3 C4 C5 N1 -1.1(6) . . . . ?
C3 C4 C5 C6 178.8(4) . . . . ?
N1 C5 C6 N3 -7.3(4) . . . . ?
C4 C5 C6 N3 172.8(3) . . . . ?
C5 C6 N3 C8 -175.7(3) . . . . ?
C5 C6 N3 Cu1 9.4(4) . . . . ?
N31 Cu1 N3 C6 -140.9(2) . . . . ?
N1 Cu1 N3 C6 -6.7(2) . . . . ?
N33 Cu1 N3 C6 116.8(2) . . . . ?
N31 Cu1 N3 C8 44.9(3) . . . . ?
N1 Cu1 N3 C8 179.1(3) . . . . ?
N33 Cu1 N3 C8 -57.5(3) . . . . ?
C6 N3 C8 C13 32.4(5) . . . . ?
Cu1 N3 C8 C13 -153.7(2) . . . . ?
C6 N3 C8 C9 -149.6(3) . . . . ?
Cu1 N3 C8 C9 24.2(4) . . . . ?
N3 C8 C9 C10 178.5(3) . . . . ?
C13 C8 C9 C10 -3.5(5) . . . . ?
C8 C9 C10 C11 2.7(5) . . . . ?
C8 C9 C10 Cl1 -177.9(2) . . . . ?
C9 C10 C11 C12 0.5(6) . . . . ?
Cl1 C10 C11 C12 -178.9(3) . . . . ?
C10 C11 C12 C13 -3.2(6) . . . . ?
C10 C11 C12 Cl2 176.3(3) . . . . ?
C11 C12 C13 C8 2.5(6) . . . . ?
Cl2 C12 C13 C8 -177.0(3) . . . . ?
N3 C8 C13 C12 178.9(3) . . . . ?
C9 C8 C13 C12 1.0(5) . . . . ?
N2 C2 C16 N4 -2.0(5) . . . . ?
C3 C2 C16 N4 177.1(4) . . . . ?
C2 C16 N4 C18 -178.9(3) . . . . ?
C2 C16 N4 Cu2 -0.3(4) . . . . ?
N32 Cu2 N4 C16 136.7(2) 2 . . . ?
N2 Cu2 N4 C16 1.7(3) . . . . ?
N34 Cu2 N4 C16 -123.1(2) 2 . . . ?
N32 Cu2 N4 C18 -44.9(3) 2 . . . ?
N2 Cu2 N4 C18 -179.9(3) . . . . ?
N34 Cu2 N4 C18 55.4(3) 2 . . . ?
C16 N4 C18 C23 26.4(5) . . . . ?
Cu2 N4 C18 C23 -151.9(3) . . . . ?
C16 N4 C18 C19 -156.9(3) . . . . ?
Cu2 N4 C18 C19 24.8(4) . . . . ?
C23 C18 C19 C20 -3.4(5) . . . . ?
N4 C18 C19 C20 179.8(3) . . . . ?
C18 C19 C20 C21 2.6(5) . . . . ?
C18 C19 C20 Cl3 -179.8(3) . . . . ?
C19 C20 C21 C22 0.4(6) . . . . ?
Cl3 C20 C21 C22 -177.2(3) . . . . ?
C20 C21 C22 C23 -2.7(6) . . . . ?
C20 C21 C22 Cl4 178.3(3) . . . . ?
C21 C22 C23 C18 1.9(6) . . . . ?
Cl4 C22 C23 C18 -179.1(3) . . . . ?
C19 C18 C23 C22 1.2(5) . . . . ?
N4 C18 C23 C22 177.8(3) . . . . ?
N1 Cu1 N31 N32 -53.2(3) . . . . ?
N33 Cu1 N31 N32 179.7(3) . . . . ?
N3 Cu1 N31 N32 58.9(3) . . . . ?
N1 Cu1 N31 C35 130.3(2) . . . . ?
N33 Cu1 N31 C35 3.2(2) . . . . ?
N3 Cu1 N31 C35 -117.6(2) . . . . ?
C35 N31 N32 C32 1.3(4) . . . . ?
Cu1 N31 N32 C32 -175.0(2) . . . . ?
C35 N31 N32 Cu2 179.5(2) . . . 2 ?
Cu1 N31 N32 Cu2 3.2(4) . . . 2 ?
N31 N32 C32 C33 -2.7(5) . . . . ?
Cu2 N32 C32 C33 178.9(3) 2 . . . ?
N31 N32 C32 C46 178.1(3) . . . . ?
Cu2 N32 C32 C46 -0.3(3) 2 . . . ?
N32 C32 C33 C34 1.1(5) . . . . ?
C46 C32 C33 C34 -179.8(3) . . . . ?
C32 C33 C34 C35 1.9(5) . . . . ?
N32 N31 C35 C34 1.7(5) . . . . ?
Cu1 N31 C35 C34 178.4(3) . . . . ?
N32 N31 C35 C36 -179.2(3) . . . . ?
Cu1 N31 C35 C36 -2.4(4) . . . . ?
C33 C34 C35 N31 -3.3(5) . . . . ?
C33 C34 C35 C36 177.6(3) . . . . ?
N31 C35 C36 N33 -0.7(5) . . . . ?
C34 C35 C36 N33 178.4(3) . . . . ?
C35 C36 N33 C38 -179.3(3) . . . . ?
C35 C36 N33 Cu1 3.3(4) . . . . ?
N31 Cu1 N33 C36 -3.5(2) . . . . ?
N1 Cu1 N33 C36 -136.6(2) . . . . ?
N3 Cu1 N33 C36 124.5(3) . . . . ?
N31 Cu1 N33 C38 179.3(3) . . . . ?
N1 Cu1 N33 C38 46.2(3) . . . . ?
N3 Cu1 N33 C38 -52.6(3) . . . . ?
C36 N33 C38 C43 165.0(3) . . . . ?
Cu1 N33 C38 C43 -18.0(4) . . . . ?
C36 N33 C38 C39 -13.9(5) . . . . ?
Cu1 N33 C38 C39 163.1(3) . . . . ?
C43 C38 C39 C40 -1.4(5) . . . . ?
N33 C38 C39 C40 177.5(3) . . . . ?
C38 C39 C40 C41 1.0(6) . . . . ?
C38 C39 C40 Cl31 179.6(3) . . . . ?
C39 C40 C41 C42 0.3(6) . . . . ?
Cl31 C40 C41 C42 -178.4(3) . . . . ?
C40 C41 C42 C43 -1.2(6) . . . . ?
C40 C41 C42 Cl32 179.0(3) . . . . ?
C41 C42 C43 C38 0.8(6) . . . . ?
Cl32 C42 C43 C38 -179.4(3) . . . . ?
C39 C38 C43 C42 0.5(5) . . . . ?
N33 C38 C43 C42 -178.4(3) . . . . ?
N32 C32 C46 N34 3.4(4) . . . . ?
C33 C32 C46 N34 -175.8(3) . . . . ?
C32 C46 N34 C48 -180.0(3) . . . . ?
C32 C46 N34 Cu2 -4.6(4) . . . 2 ?
C46 N34 C48 C49 -21.4(4) . . . . ?
Cu2 N34 C48 C49 164.0(2) 2 . . . ?
C46 N34 C48 C53 159.4(3) . . . . ?
Cu2 N34 C48 C53 -15.2(4) 2 . . . ?
C53 C48 C49 C50 -2.0(5) . . . . ?
N34 C48 C49 C50 178.8(3) . . . . ?
C48 C49 C50 C51 -0.8(5) . . . . ?
C48 C49 C50 Cl33 -179.8(3) . . . . ?
C49 C50 C51 C52 2.2(5) . . . . ?
Cl33 C50 C51 C52 -178.8(3) . . . . ?
C50 C51 C52 C53 -0.9(5) . . . . ?
C50 C51 C52 Cl34 178.5(3) . . . . ?
C51 C52 C53 C48 -1.8(5) . . . . ?
Cl34 C52 C53 C48 178.9(3) . . . . ?
C49 C48 C53 C52 3.3(5) . . . . ?
N34 C48 C53 C52 -177.5(3) . . . . ?
