#------------------------------------------------------------------------------
#$Date: 2016-03-25 11:26:16 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179790 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/86/7008693.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_7008693
loop_
_publ_author_name
'Weitzer, Markus'
'Brooker, Sally'
_publ_section_title
;
 Dimetallic complexes of a structurally versatile pyridazine-containing
 Schiff-base macrocyclic ligand with pendant pyridine arms.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2448
_journal_page_last               2454
_journal_paper_doi               10.1039/b506051f
_journal_year                    2005
_chemical_formula_sum            'C36 H42 Cl4 Cu2 N14 O16'
_chemical_formula_weight         1195.72
_chemical_name_systematic
;
?
;
_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                99.648(1)
_cell_angle_beta                 101.602(1)
_cell_angle_gamma                112.359(1)
_cell_formula_units_Z            2
_cell_length_a                   11.3739(1)
_cell_length_b                   14.3390(3)
_cell_length_c                   16.5674(2)
_cell_measurement_temperature    83(2)
_cell_volume                     2357.26(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      83(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker SMART area detector'
_diffrn_measurement_method       'CCD area detector'
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            22850
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    1.214
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2000)'
_exptl_crystal_colour            blue-purple
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         9556
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0696
_refine_ls_R_factor_gt           0.0485
_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)+(0.0510P)²+3.9005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1086
_refine_ls_wR_factor_ref         0.1197
_reflns_number_gt                7452
_reflns_number_total             9556
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b506051f.txt
_cod_data_source_block           mw38a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2357.25(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7008693
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 0.30236(4) 0.80966(3) 0.14411(3) 0.01864(11) Uani 1 1 d . . .
Cu2 Cu 0.42148(4) 1.25107(3) 0.30240(3) 0.02009(11) Uani 1 1 d . . .
N1 N 0.1996(3) 0.8977(2) 0.15089(18) 0.0193(6) Uani 1 1 d . . .
N2 N 0.2379(3) 0.9932(2) 0.14000(19) 0.0215(6) Uani 1 1 d . . .
C2 C 0.1542(4) 1.0379(3) 0.1389(2) 0.0226(8) Uani 1 1 d . . .
C3 C 0.0298(4) 0.9907(3) 0.1527(3) 0.0297(9) Uani 1 1 d . . .
H3 H -0.0261 1.0258 0.1539 0.036 Uiso 1 1 calc R . .
C4 C -0.0083(4) 0.8921(3) 0.1643(3) 0.0308(9) Uani 1 1 d . . .
H4 H -0.0911 0.8567 0.1745 0.037 Uiso 1 1 calc R . .
C5 C 0.0787(4) 0.8457(3) 0.1606(2) 0.0239(8) Uani 1 1 d . . .
C6 C 0.0487(4) 0.7363(3) 0.1619(2) 0.0267(8) Uani 1 1 d . . .
H6 H -0.0333 0.6904 0.1677 0.032 Uiso 1 1 calc R . .
N3 N 0.1392(3) 0.7076(2) 0.15479(19) 0.0232(7) Uani 1 1 d . . .
C7 C 0.1295(4) 0.6015(3) 0.1460(3) 0.0303(9) Uani 1 1 d . . .
H7A H 0.0359 0.5492 0.1206 0.036 Uiso 1 1 calc R . .
H7B H 0.1640 0.5925 0.2025 0.036 Uiso 1 1 calc R . .
C8 C 0.2131(4) 0.5882(3) 0.0874(3) 0.0302(9) Uani 1 1 d . . .
H8A H 0.2281 0.5250 0.0900 0.036 Uiso 1 1 calc R . .
H8B H 0.1657 0.5794 0.0276 0.036 Uiso 1 1 calc R . .
N4 N 0.3436(3) 0.6831(2) 0.11566(19) 0.0224(7) Uani 1 1 d . . .
C30 C 0.4089(4) 0.6988(3) 0.0459(2) 0.0236(8) Uani 1 1 d . . .
H30A H 0.3403 0.6710 -0.0102 0.028 Uiso 1 1 calc R . .
H30B H 0.4651 0.6604 0.0456 0.028 Uiso 1 1 calc R . .
C31 C 0.4933(4) 0.8140(3) 0.0603(2) 0.0200(7) Uani 1 1 d . . .
C32 C 0.6103(4) 0.8527(3) 0.0376(2) 0.0237(8) Uani 1 1 d . . .
H32 H 0.6427 0.8062 0.0131 0.028 Uiso 1 1 calc R . .
C33 C 0.6789(4) 0.9594(3) 0.0508(2) 0.0259(8) Uani 1 1 d . . .
H33 H 0.7583 0.9867 0.0349 0.031 Uiso 1 1 calc R . .
C34 C 0.6311(4) 1.0264(3) 0.0876(2) 0.0228(8) Uani 1 1 d . . .
H34 H 0.6771 1.1000 0.0972 0.027 Uiso 1 1 calc R . .
C35 C 0.5158(4) 0.9840(3) 0.1099(2) 0.0231(8) Uani 1 1 d . . .
H35 H 0.4836 1.0296 0.1363 0.028 Uiso 1 1 calc R . .
N30 N 0.4469(3) 0.8799(2) 0.09566(18) 0.0188(6) Uani 1 1 d . . .
C9 C 0.4339(4) 0.6819(3) 0.1942(2) 0.0272(9) Uani 1 1 d . . .
H9A H 0.4849 0.6435 0.1770 0.033 Uiso 1 1 calc R . .
H9B H 0.3794 0.6435 0.2279 0.033 Uiso 1 1 calc R . .
C10 C 0.5299(4) 0.7900(3) 0.2504(2) 0.0262(8) Uani 1 1 d . . .
H10A H 0.5785 0.7848 0.3049 0.031 Uiso 1 1 calc R . .
H10B H 0.5955 0.8249 0.2213 0.031 Uiso 1 1 calc R . .
N5 N 0.4551(3) 0.8514(3) 0.26748(19) 0.0247(7) Uani 1 1 d . . .
C11 C 0.4852(4) 0.9082(3) 0.3417(2) 0.0284(9) Uani 1 1 d . . .
H11 H 0.5530 0.9091 0.3864 0.034 Uiso 1 1 calc R . .
N6 N 0.4399(3) 1.0534(2) 0.32279(19) 0.0250(7) Uani 1 1 d . . .
N7 N 0.3807(3) 1.1159(2) 0.33646(18) 0.0220(6) Uani 1 1 d . . .
C12 C 0.4143(4) 0.9738(3) 0.3594(2) 0.0252(8) Uani 1 1 d . . .
C13 C 0.3277(4) 0.9537(3) 0.4103(2) 0.0273(8) Uani 1 1 d . . .
H13 H 0.3146 0.8984 0.4371 0.033 Uiso 1 1 calc R . .
C14 C 0.2626(4) 1.0156(3) 0.4204(2) 0.0270(8) Uani 1 1 d . . .
H14 H 0.1991 1.0027 0.4516 0.032 Uiso 1 1 calc R . .
C15 C 0.2934(4) 1.0984(3) 0.3830(2) 0.0225(8) Uani 1 1 d . . .
C16 C 0.2400(4) 1.1774(3) 0.3920(2) 0.0251(8) Uani 1 1 d . . .
H16 H 0.1793 1.1757 0.4243 0.030 Uiso 1 1 calc R . .
N8 N 0.2804(3) 1.2476(2) 0.35397(19) 0.0242(7) Uani 1 1 d . . .
C17 C 0.2510(4) 1.3388(3) 0.3591(3) 0.0297(9) Uani 1 1 d . . .
H17A H 0.2212 1.3524 0.4102 0.036 Uiso 1 1 calc R . .
H17B H 0.1802 1.3274 0.3075 0.036 Uiso 1 1 calc R . .
C18 C 0.3805(4) 1.4308(3) 0.3651(2) 0.0273(8) Uani 1 1 d . . .
H18A H 0.3623 1.4907 0.3549 0.033 Uiso 1 1 calc R . .
H18B H 0.4428 1.4532 0.4232 0.033 Uiso 1 1 calc R . .
N9 N 0.4422(3) 1.3990(2) 0.30005(19) 0.0217(6) Uani 1 1 d . . .
C40 C 0.5872(4) 1.4653(3) 0.3226(3) 0.0272(8) Uani 1 1 d . . .
H40A H 0.6226 1.4968 0.3852 0.033 Uiso 1 1 calc R . .
H40B H 0.6028 1.5229 0.2945 0.033 Uiso 1 1 calc R . .
C41 C 0.6604(4) 1.4029(3) 0.2952(2) 0.0263(8) Uani 1 1 d . . .
C42 C 0.7819(4) 1.4483(3) 0.2801(3) 0.0320(9) Uani 1 1 d . . .
H42 H 0.8196 1.5205 0.2820 0.038 Uiso 1 1 calc R . .
C43 C 0.8481(4) 1.3878(3) 0.2622(3) 0.0348(10) Uani 1 1 d . . .
H43 H 0.9316 1.4179 0.2513 0.042 Uiso 1 1 calc R . .
C44 C 0.7913(4) 1.2822(3) 0.2602(3) 0.0316(9) Uani 1 1 d . . .
H44 H 0.8358 1.2395 0.2491 0.038 Uiso 1 1 calc R . .
C45 C 0.6691(4) 1.2413(3) 0.2745(2) 0.0269(8) Uani 1 1 d . . .
H45 H 0.6295 1.1691 0.2725 0.032 Uiso 1 1 calc R . .
N40 N 0.6033(3) 1.2998(2) 0.29139(18) 0.0221(6) Uani 1 1 d . . .
C19 C 0.3693(4) 1.3971(3) 0.2131(2) 0.0246(8) Uani 1 1 d . . .
H19A H 0.4122 1.4666 0.2028 0.029 Uiso 1 1 calc R . .
H19B H 0.2768 1.3838 0.2117 0.029 Uiso 1 1 calc R . .
C20 C 0.3675(4) 1.3135(3) 0.1420(2) 0.0254(8) Uani 1 1 d . . .
H20A H 0.3088 1.3083 0.0868 0.030 Uiso 1 1 calc R . .
H20B H 0.4582 1.3323 0.1364 0.030 Uiso 1 1 calc R . .
N10 N 0.3181(3) 1.2126(2) 0.16358(19) 0.0237(7) Uani 1 1 d . . .
C21 C 0.2037(4) 1.1418(3) 0.1195(2) 0.0255(8) Uani 1 1 d . . .
H21 H 0.1504 1.1548 0.0747 0.031 Uiso 1 1 calc R . .
Cl1 Cl 0.56594(9) 1.29664(7) 0.54667(5) 0.02302(19) Uani 1 1 d . . .
O11 O 0.5832(3) 1.3608(2) 0.48772(17) 0.0309(6) Uani 1 1 d D . .
O12 O 0.5726(3) 1.2006(2) 0.51072(17) 0.0287(6) Uani 1 1 d D . .
O13 O 0.4375(3) 1.2725(2) 0.56128(18) 0.0371(7) Uani 1 1 d D . .
O14 O 0.6692(3) 1.3513(2) 0.62689(16) 0.0303(6) Uani 1 1 d D . .
Cl2 Cl 0.68651(9) 0.58655(7) 0.11555(5) 0.02241(19) Uani 1 1 d . . .
O21 O 0.7383(3) 0.6460(2) 0.20431(19) 0.0450(8) Uani 1 1 d . . .
O22 O 0.5510(3) 0.5134(2) 0.09924(19) 0.0341(7) Uani 1 1 d . . .
O23 O 0.6953(3) 0.6590(2) 0.0644(2) 0.0443(8) Uani 1 1 d . . .
O24 O 0.7655(3) 0.5316(2) 0.0991(2) 0.0416(8) Uani 1 1 d . . .
Cl3 Cl 1.02939(9) 0.73411(7) -0.07933(6) 0.0265(2) Uani 1 1 d . . .
O31 O 1.1545(3) 0.7340(3) -0.0447(2) 0.0606(10) Uani 1 1 d D A .
O32 O 1.0409(6) 0.8081(5) -0.1283(5) 0.0577(16) Uani 0.59 1 d PD A 1
O33 O 0.9549(6) 0.6329(4) -0.1414(5) 0.0590(14) Uani 0.59 1 d PD A 1
O34 O 0.9576(7) 0.7437(7) -0.0213(4) 0.0610(17) Uani 0.59 1 d PD A 1
O35 O 1.0634(8) 0.8461(6) -0.0472(7) 0.0590(14) Uani 0.41 1 d PD A 2
O36 O 0.9708(9) 0.6988(10) -0.1662(5) 0.0610(17) Uani 0.41 1 d PD A 2
O37 O 0.9343(10) 0.6834(7) -0.0369(8) 0.0577(16) Uani 0.41 1 d PD A 2
Cl4 Cl 0.87645(10) 0.05427(8) 0.34775(7) 0.0362(2) Uani 1 1 d . . .
O41 O 0.7888(7) 0.0254(6) 0.2670(4) 0.086(3) Uani 0.68 1 d P B 1
O42 O 0.9533(5) 0.1647(4) 0.3779(4) 0.0498(14) Uani 0.68 1 d P B 1
O43 O 0.8072(6) 0.0177(5) 0.4069(3) 0.0657(16) Uani 0.68 1 d P B 1
O44 O 0.9687(6) 0.0066(4) 0.3435(4) 0.0633(16) Uani 0.68 1 d P B 1
O45 O 0.9558(12) 0.1443(10) 0.3165(11) 0.064(4) Uani 0.32 1 d P B 2
O46 O 0.8228(12) -0.0364(9) 0.2764(7) 0.050(3) Uani 0.32 1 d P B 2
O47 O 0.7549(13) 0.0635(11) 0.3573(15) 0.105(7) Uani 0.32 1 d P B 2
O48 O 0.9490(13) 0.0451(10) 0.4211(8) 0.078(4) Uani 0.32 1 d P B 2
N50 N 0.8765(4) 0.5865(3) 0.4847(2) 0.0444(10) Uani 1 1 d . . .
C50 C 0.9892(4) 0.6211(3) 0.4948(3) 0.0336(9) Uani 1 1 d . . .
C51 C 1.1309(4) 0.6649(4) 0.5053(3) 0.0411(11) Uani 1 1 d . . .
H51A H 1.1464 0.6635 0.4491 0.049 Uiso 1 1 calc R . .
H51B H 1.1691 0.6233 0.5329 0.049 Uiso 1 1 calc R . .
H51C H 1.1730 0.7373 0.5410 0.049 Uiso 1 1 calc R . .
N60 N 1.0470(4) 0.7640(3) 0.3412(3) 0.0494(10) Uani 1 1 d . . .
C60 C 0.9636(4) 0.7741(3) 0.3648(3) 0.0358(10) Uani 1 1 d . . .
C61 C 0.8587(5) 0.7871(4) 0.3957(3) 0.0424(11) Uani 1 1 d . . .
H61A H 0.8216 0.7322 0.4236 0.051 Uiso 1 1 calc R . .
H61B H 0.7886 0.7821 0.3474 0.051 Uiso 1 1 calc R . .
H61C H 0.8951 0.8559 0.4369 0.051 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'
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
N3 Cu1 N30 160.92(12) . . y
N3 Cu1 N1 80.42(12) . . y
N30 Cu1 N1 106.81(11) . . y
N3 Cu1 N4 83.82(12) . . y
N30 Cu1 N4 85.10(12) . . y
N1 Cu1 N4 160.79(12) . . y
N3 Cu1 N5 105.67(12) . . y
N30 Cu1 N5 88.45(12) . . y
N1 Cu1 N5 111.08(12) . . y
N4 Cu1 N5 83.69(12) . . y
N8 Cu2 N40 157.49(13) . . y
N8 Cu2 N7 80.15(12) . . y
N40 Cu2 N7 106.70(12) . . y
N8 Cu2 N9 83.90(12) . . y
N40 Cu2 N9 85.19(12) . . y
N7 Cu2 N9 161.94(12) . . y
N8 Cu2 N10 101.79(12) . . y
N40 Cu2 N10 96.34(12) . . y
N7 Cu2 N10 108.44(12) . . y
N9 Cu2 N10 83.03(11) . . y
N2 N1 C5 121.4(3) . . ?
N2 N1 Cu1 125.5(2) . . ?
C5 N1 Cu1 112.8(2) . . ?
N1 N2 C2 118.6(3) . . ?
N2 C2 C3 123.1(3) . . ?
N2 C2 C21 113.9(3) . . ?
C3 C2 C21 123.0(3) . . ?
C4 C3 C2 117.6(3) . . ?
C3 C4 C5 117.6(3) . . ?
N1 C5 C4 121.4(3) . . ?
N1 C5 C6 113.2(3) . . ?
C4 C5 C6 125.2(3) . . ?
N3 C6 C5 115.7(3) . . ?
C6 N3 C7 126.3(3) . . ?
C6 N3 Cu1 117.8(3) . . ?
C7 N3 Cu1 115.7(2) . . ?
N3 C7 C8 106.2(3) . . ?
N4 C8 C7 109.1(3) . . ?
C9 N4 C30 112.0(3) . . ?
C9 N4 C8 111.1(3) . . ?
C30 N4 C8 113.0(3) . . ?
C9 N4 Cu1 108.7(2) . . ?
C30 N4 Cu1 105.2(2) . . ?
C8 N4 Cu1 106.4(2) . . ?
N4 C30 C31 109.6(3) . . ?
N30 C31 C32 120.6(3) . . ?
N30 C31 C30 115.9(3) . . ?
C32 C31 C30 123.5(3) . . ?
C33 C32 C31 119.4(3) . . ?
C32 C33 C34 119.7(3) . . ?
C35 C34 C33 118.6(3) . . ?
N30 C35 C34 122.1(3) . . ?
C35 N30 C31 119.7(3) . . ?
C35 N30 Cu1 126.3(2) . . ?
C31 N30 Cu1 112.5(2) . . ?
N4 C9 C10 113.3(3) . . ?
N5 C10 C9 108.9(3) . . ?
C11 N5 C10 119.0(3) . . ?
C11 N5 Cu1 136.1(3) . . ?
C10 N5 Cu1 104.9(2) . . ?
N5 C11 C12 119.7(3) . . ?
N7 N6 C12 117.9(3) . . ?
N6 N7 C15 121.5(3) . . ?
N6 N7 Cu2 125.3(2) . . ?
C15 N7 Cu2 113.0(2) . . ?
N6 C12 C13 123.1(3) . . ?
N6 C12 C11 114.6(3) . . ?
C13 C12 C11 122.3(3) . . ?
C14 C13 C12 118.3(3) . . ?
C13 C14 C15 117.0(4) . . ?
N7 C15 C14 122.2(3) . . ?
N7 C15 C16 113.3(3) . . ?
C14 C15 C16 124.5(3) . . ?
N8 C16 C15 115.6(3) . . ?
C16 N8 C17 125.9(3) . . ?
C16 N8 Cu2 117.3(3) . . ?
C17 N8 Cu2 115.7(2) . . ?
N8 C17 C18 106.0(3) . . ?
N9 C18 C17 109.9(3) . . ?
C40 N9 C18 112.7(3) . . ?
C40 N9 C19 112.3(3) . . ?
C18 N9 C19 109.6(3) . . ?
C40 N9 Cu2 106.1(2) . . ?
C18 N9 Cu2 106.0(2) . . ?
C19 N9 Cu2 109.9(2) . . ?
N9 C40 C41 111.7(3) . . ?
N40 C41 C42 121.5(4) . . ?
N40 C41 C40 115.7(3) . . ?
C42 C41 C40 122.7(4) . . ?
C41 C42 C43 119.4(4) . . ?
C42 C43 C44 119.3(4) . . ?
C45 C44 C43 118.5(4) . . ?
N40 C45 C44 122.5(4) . . ?
C45 N40 C41 118.8(3) . . ?
C45 N40 Cu2 127.6(3) . . ?
C41 N40 Cu2 113.4(2) . . ?
N9 C19 C20 112.4(3) . . ?
N10 C20 C19 108.4(3) . . ?
C21 N10 C20 118.7(3) . . ?
C21 N10 Cu2 129.6(2) . . ?
C20 N10 Cu2 104.6(2) . . ?
N10 C21 C2 119.2(3) . . ?
O11 Cl1 O12 109.35(16) . . ?
O11 Cl1 O14 110.08(17) . . ?
O12 Cl1 O14 109.17(16) . . ?
O11 Cl1 O13 109.43(17) . . ?
O12 Cl1 O13 109.32(18) . . ?
O14 Cl1 O13 109.47(17) . . ?
O22 Cl2 O23 110.63(18) . . ?
O22 Cl2 O24 110.05(17) . . ?
O23 Cl2 O24 110.7(2) . . ?
O22 Cl2 O21 109.18(19) . . ?
O23 Cl2 O21 107.7(2) . . ?
O24 Cl2 O21 108.5(2) . . ?
O36 Cl3 O34 122.2(4) . . ?
O36 Cl3 O32 60.8(5) . . ?
O34 Cl3 O32 111.4(4) . . ?
O36 Cl3 O31 119.5(4) . . ?
O34 Cl3 O31 116.1(3) . . ?
O32 Cl3 O31 111.5(3) . . ?
O36 Cl3 O37 109.2(6) . . ?
O34 Cl3 O37 31.8(4) . . ?
O32 Cl3 O37 134.2(5) . . ?
O31 Cl3 O37 111.4(5) . . ?
O36 Cl3 O33 44.1(5) . . ?
O34 Cl3 O33 108.7(4) . . ?
O32 Cl3 O33 104.9(4) . . ?
O31 Cl3 O33 103.4(3) . . ?
O37 Cl3 O33 80.1(5) . . ?
O36 Cl3 O35 111.5(6) . . ?
O34 Cl3 O35 72.1(5) . . ?
O32 Cl3 O35 53.1(5) . . ?
O31 Cl3 O35 100.1(4) . . ?
O37 Cl3 O35 103.9(6) . . ?
O33 Cl3 O35 152.9(5) . . ?
O48 Cl4 O41 159.6(6) . . ?
O48 Cl4 O43 63.0(7) . . ?
O41 Cl4 O43 110.7(4) . . ?
O48 Cl4 O42 88.3(6) . . ?
O41 Cl4 O42 111.8(4) . . ?
O43 Cl4 O42 109.9(4) . . ?
O48 Cl4 O46 114.1(8) . . ?
O41 Cl4 O46 46.5(5) . . ?
O43 Cl4 O46 103.2(5) . . ?
O42 Cl4 O46 146.0(5) . . ?
O48 Cl4 O44 59.3(7) . . ?
O41 Cl4 O44 108.8(5) . . ?
O43 Cl4 O44 108.1(4) . . ?
O42 Cl4 O44 107.4(3) . . ?
O46 Cl4 O44 68.1(6) . . ?
O48 Cl4 O47 112.8(11) . . ?
O41 Cl4 O47 71.6(9) . . ?
O43 Cl4 O47 54.2(8) . . ?
O42 Cl4 O47 92.0(6) . . ?
O46 Cl4 O47 101.4(9) . . ?
O44 Cl4 O47 158.1(6) . . ?
O48 Cl4 O45 113.3(7) . . ?
O41 Cl4 O45 82.2(6) . . ?
O43 Cl4 O45 149.3(7) . . ?
O42 Cl4 O45 40.5(5) . . ?
O46 Cl4 O45 105.5(8) . . ?
O44 Cl4 O45 92.7(5) . . ?
O47 Cl4 O45 108.9(8) . . ?
N50 C50 C51 178.6(5) . . ?
N60 C60 C61 179.3(5) . . ?
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 N3 1.942(3) . y
Cu1 N30 1.976(3) . y
Cu1 N1 2.025(3) . y
Cu1 N4 2.045(3) . y
Cu1 N5 2.219(3) . y
Cu2 N8 1.953(3) . y
Cu2 N40 1.973(3) . y
Cu2 N7 2.019(3) . y
Cu2 N9 2.051(3) . y
Cu2 N10 2.229(3) . y
N1 N2 1.326(4) . ?
N1 C5 1.350(4) . ?
N2 C2 1.333(4) . ?
C2 C3 1.401(5) . ?
C2 C21 1.495(5) . ?
C3 C4 1.373(6) . ?
C4 C5 1.391(5) . ?
C5 C6 1.479(5) . ?
C6 N3 1.264(5) . ?
N3 C7 1.462(5) . ?
C7 C8 1.527(5) . ?
C8 N4 1.498(5) . ?
N4 C9 1.494(5) . ?
N4 C30 1.497(4) . ?
C30 C31 1.508(5) . ?
C31 N30 1.354(4) . ?
C31 C32 1.390(5) . ?
C32 C33 1.381(5) . ?
C33 C34 1.387(5) . ?
C34 C35 1.375(5) . ?
C35 N30 1.348(5) . ?
C9 C10 1.510(6) . ?
C10 N5 1.471(4) . ?
N5 C11 1.256(5) . ?
C11 C12 1.484(5) . ?
N6 N7 1.328(4) . ?
N6 C12 1.344(5) . ?
N7 C15 1.351(5) . ?
C12 C13 1.401(6) . ?
C13 C14 1.366(5) . ?
C14 C15 1.391(5) . ?
C15 C16 1.476(5) . ?
C16 N8 1.265(5) . ?
N8 C17 1.461(5) . ?
C17 C18 1.529(6) . ?
C18 N9 1.498(4) . ?
N9 C40 1.484(5) . ?
N9 C19 1.501(5) . ?
C40 C41 1.510(5) . ?
C41 N40 1.355(5) . ?
C41 C42 1.380(5) . ?
C42 C43 1.382(6) . ?
C43 C44 1.393(6) . ?
C44 C45 1.375(5) . ?
C45 N40 1.351(5) . ?
C19 C20 1.524(5) . ?
C20 N10 1.474(5) . ?
N10 C21 1.274(5) . ?
Cl1 O11 1.442(3) . ?
Cl1 O12 1.442(3) . ?
Cl1 O14 1.443(3) . ?
Cl1 O13 1.448(3) . ?
Cl2 O22 1.434(3) . ?
Cl2 O23 1.435(3) . ?
Cl2 O24 1.438(3) . ?
Cl2 O21 1.444(3) . ?
Cl3 O36 1.373(7) . ?
Cl3 O34 1.403(5) . ?
Cl3 O32 1.423(5) . ?
Cl3 O31 1.424(3) . ?
Cl3 O37 1.439(9) . ?
Cl3 O33 1.447(6) . ?
Cl3 O35 1.473(8) . ?
Cl4 O48 1.382(11) . ?
Cl4 O41 1.386(5) . ?
Cl4 O43 1.423(5) . ?
Cl4 O42 1.424(5) . ?
Cl4 O46 1.432(10) . ?
Cl4 O44 1.460(5) . ?
Cl4 O47 1.475(12) . ?
Cl4 O45 1.508(13) . ?
N50 C50 1.148(5) . ?
C50 C51 1.451(6) . ?
N60 C60 1.144(6) . ?
C60 C61 1.450(6) . ?
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
N3 Cu1 N1 N2 -173.2(3) . . . . ?
N30 Cu1 N1 N2 -11.4(3) . . . . ?
N4 Cu1 N1 N2 -138.0(3) . . . . ?
N5 Cu1 N1 N2 83.6(3) . . . . ?
N3 Cu1 N1 C5 1.3(3) . . . . ?
N30 Cu1 N1 C5 163.1(2) . . . . ?
N4 Cu1 N1 C5 36.5(5) . . . . ?
N5 Cu1 N1 C5 -101.9(3) . . . . ?
C5 N1 N2 C2 0.1(5) . . . . ?
Cu1 N1 N2 C2 174.2(2) . . . . ?
N1 N2 C2 C3 3.0(5) . . . . ?
N1 N2 C2 C21 -175.5(3) . . . . ?
N2 C2 C3 C4 -2.7(6) . . . . ?
C21 C2 C3 C4 175.7(4) . . . . ?
C2 C3 C4 C5 -0.7(6) . . . . ?
N2 N1 C5 C4 -3.5(5) . . . . ?
Cu1 N1 C5 C4 -178.3(3) . . . . ?
N2 N1 C5 C6 173.3(3) . . . . ?
Cu1 N1 C5 C6 -1.4(4) . . . . ?
C3 C4 C5 N1 3.7(6) . . . . ?
C3 C4 C5 C6 -172.7(4) . . . . ?
N1 C5 C6 N3 0.8(5) . . . . ?
C4 C5 C6 N3 177.4(4) . . . . ?
C5 C6 N3 C7 -173.7(3) . . . . ?
C5 C6 N3 Cu1 0.4(4) . . . . ?
N30 Cu1 N3 C6 -115.1(4) . . . . ?
N1 Cu1 N3 C6 -0.9(3) . . . . ?
N4 Cu1 N3 C6 -169.9(3) . . . . ?
N5 Cu1 N3 C6 108.5(3) . . . . ?
N30 Cu1 N3 C7 59.6(5) . . . . ?
N1 Cu1 N3 C7 173.8(3) . . . . ?
N4 Cu1 N3 C7 4.8(3) . . . . ?
N5 Cu1 N3 C7 -76.8(3) . . . . ?
C6 N3 C7 C8 145.4(4) . . . . ?
Cu1 N3 C7 C8 -28.8(4) . . . . ?
N3 C7 C8 N4 46.0(4) . . . . ?
C7 C8 N4 C9 76.1(4) . . . . ?
C7 C8 N4 C30 -157.0(3) . . . . ?
C7 C8 N4 Cu1 -42.1(3) . . . . ?
N3 Cu1 N4 C9 -98.8(2) . . . . ?
N30 Cu1 N4 C9 96.7(2) . . . . ?
N1 Cu1 N4 C9 -133.8(3) . . . . ?
N5 Cu1 N4 C9 7.7(2) . . . . ?
N3 Cu1 N4 C30 141.1(2) . . . . ?
N30 Cu1 N4 C30 -23.4(2) . . . . ?
N1 Cu1 N4 C30 106.1(4) . . . . ?
N5 Cu1 N4 C30 -112.4(2) . . . . ?
N3 Cu1 N4 C8 20.9(2) . . . . ?
N30 Cu1 N4 C8 -143.5(2) . . . . ?
N1 Cu1 N4 C8 -14.0(5) . . . . ?
N5 Cu1 N4 C8 127.5(2) . . . . ?
C9 N4 C30 C31 -82.7(4) . . . . ?
C8 N4 C30 C31 150.9(3) . . . . ?
Cu1 N4 C30 C31 35.2(3) . . . . ?
N4 C30 C31 N30 -34.0(4) . . . . ?
N4 C30 C31 C32 147.6(3) . . . . ?
N30 C31 C32 C33 -0.3(5) . . . . ?
C30 C31 C32 C33 178.0(3) . . . . ?
C31 C32 C33 C34 0.8(5) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 N30 -1.3(5) . . . . ?
C34 C35 N30 C31 1.8(5) . . . . ?
C34 C35 N30 Cu1 166.9(3) . . . . ?
C32 C31 N30 C35 -0.9(5) . . . . ?
C30 C31 N30 C35 -179.4(3) . . . . ?
C32 C31 N30 Cu1 -167.9(3) . . . . ?
C30 C31 N30 Cu1 13.6(4) . . . . ?
N3 Cu1 N30 C35 145.6(4) . . . . ?
N1 Cu1 N30 C35 35.6(3) . . . . ?
N4 Cu1 N30 C35 -159.7(3) . . . . ?
N5 Cu1 N30 C35 -75.9(3) . . . . ?
N3 Cu1 N30 C31 -48.4(5) . . . . ?
N1 Cu1 N30 C31 -158.4(2) . . . . ?
N4 Cu1 N30 C31 6.2(2) . . . . ?
N5 Cu1 N30 C31 90.0(2) . . . . ?
C30 N4 C9 C10 81.9(4) . . . . ?
C8 N4 C9 C10 -150.6(3) . . . . ?
Cu1 N4 C9 C10 -33.9(3) . . . . ?
N4 C9 C10 N5 51.9(4) . . . . ?
C9 C10 N5 C11 137.7(4) . . . . ?
C9 C10 N5 Cu1 -40.3(3) . . . . ?
N3 Cu1 N5 C11 -77.4(4) . . . . ?
N30 Cu1 N5 C11 115.6(4) . . . . ?
N1 Cu1 N5 C11 8.2(4) . . . . ?
N4 Cu1 N5 C11 -159.1(4) . . . . ?
N3 Cu1 N5 C10 100.2(2) . . . . ?
N30 Cu1 N5 C10 -66.8(2) . . . . ?
N1 Cu1 N5 C10 -174.3(2) . . . . ?
N4 Cu1 N5 C10 18.4(2) . . . . ?
C10 N5 C11 C12 177.7(3) . . . . ?
Cu1 N5 C11 C12 -5.0(6) . . . . ?
C12 N6 N7 C15 -2.4(5) . . . . ?
C12 N6 N7 Cu2 171.2(3) . . . . ?
N8 Cu2 N7 N6 179.3(3) . . . . ?
N40 Cu2 N7 N6 -22.7(3) . . . . ?
N9 Cu2 N7 N6 -152.4(4) . . . . ?
N10 Cu2 N7 N6 80.1(3) . . . . ?
N8 Cu2 N7 C15 -6.6(3) . . . . ?
N40 Cu2 N7 C15 151.3(2) . . . . ?
N9 Cu2 N7 C15 21.7(6) . . . . ?
N10 Cu2 N7 C15 -105.9(3) . . . . ?
N7 N6 C12 C13 0.6(5) . . . . ?
N7 N6 C12 C11 -179.5(3) . . . . ?
N5 C11 C12 N6 -68.5(5) . . . . ?
N5 C11 C12 C13 111.5(4) . . . . ?
N6 C12 C13 C14 2.5(6) . . . . ?
C11 C12 C13 C14 -177.4(4) . . . . ?
C12 C13 C14 C15 -3.6(5) . . . . ?
N6 N7 C15 C14 1.2(5) . . . . ?
Cu2 N7 C15 C14 -173.1(3) . . . . ?
N6 N7 C15 C16 179.1(3) . . . . ?
Cu2 N7 C15 C16 4.8(4) . . . . ?
C13 C14 C15 N7 1.9(6) . . . . ?
C13 C14 C15 C16 -175.7(4) . . . . ?
N7 C15 C16 N8 1.5(5) . . . . ?
C14 C15 C16 N8 179.4(4) . . . . ?
C15 C16 N8 C17 -174.5(3) . . . . ?
C15 C16 N8 Cu2 -7.5(4) . . . . ?
N40 Cu2 N8 C16 -102.2(4) . . . . ?
N7 Cu2 N8 C16 7.9(3) . . . . ?
N9 Cu2 N8 C16 -163.6(3) . . . . ?
N10 Cu2 N8 C16 114.9(3) . . . . ?
N40 Cu2 N8 C17 66.2(4) . . . . ?
N7 Cu2 N8 C17 176.3(3) . . . . ?
N9 Cu2 N8 C17 4.8(3) . . . . ?
N10 Cu2 N8 C17 -76.8(3) . . . . ?
C16 N8 C17 C18 138.9(4) . . . . ?
Cu2 N8 C17 C18 -28.4(4) . . . . ?
N8 C17 C18 N9 45.9(4) . . . . ?
C17 C18 N9 C40 -157.6(3) . . . . ?
C17 C18 N9 C19 76.6(4) . . . . ?
C17 C18 N9 Cu2 -41.9(3) . . . . ?
N8 Cu2 N9 C40 140.7(2) . . . . ?
N40 Cu2 N9 C40 -19.5(2) . . . . ?
N7 Cu2 N9 C40 112.7(4) . . . . ?
N10 Cu2 N9 C40 -116.6(2) . . . . ?
N8 Cu2 N9 C18 20.7(2) . . . . ?
N40 Cu2 N9 C18 -139.6(2) . . . . ?
N7 Cu2 N9 C18 -7.4(5) . . . . ?
N10 Cu2 N9 C18 123.4(2) . . . . ?
N8 Cu2 N9 C19 -97.7(2) . . . . ?
N40 Cu2 N9 C19 102.0(2) . . . . ?
N7 Cu2 N9 C19 -125.7(4) . . . . ?
N10 Cu2 N9 C19 5.0(2) . . . . ?
C18 N9 C40 C41 145.1(3) . . . . ?
C19 N9 C40 C41 -90.6(4) . . . . ?
Cu2 N9 C40 C41 29.5(3) . . . . ?
N9 C40 C41 N40 -27.9(5) . . . . ?
N9 C40 C41 C42 156.1(4) . . . . ?
N40 C41 C42 C43 -1.2(6) . . . . ?
C40 C41 C42 C43 174.6(4) . . . . ?
C41 C42 C43 C44 -0.4(6) . . . . ?
C42 C43 C44 C45 1.3(6) . . . . ?
C43 C44 C45 N40 -0.8(6) . . . . ?
C44 C45 N40 C41 -0.7(5) . . . . ?
C44 C45 N40 Cu2 173.6(3) . . . . ?
C42 C41 N40 C45 1.7(5) . . . . ?
C40 C41 N40 C45 -174.4(3) . . . . ?
C42 C41 N40 Cu2 -173.4(3) . . . . ?
C40 C41 N40 Cu2 10.6(4) . . . . ?
N8 Cu2 N40 C45 129.8(4) . . . . ?
N7 Cu2 N40 C45 24.9(3) . . . . ?
N9 Cu2 N40 C45 -169.0(3) . . . . ?
N10 Cu2 N40 C45 -86.6(3) . . . . ?
N8 Cu2 N40 C41 -55.7(4) . . . . ?
N7 Cu2 N40 C41 -160.6(2) . . . . ?
N9 Cu2 N40 C41 5.5(2) . . . . ?
N10 Cu2 N40 C41 88.0(3) . . . . ?
C40 N9 C19 C20 86.2(4) . . . . ?
C18 N9 C19 C20 -147.7(3) . . . . ?
Cu2 N9 C19 C20 -31.6(4) . . . . ?
N9 C19 C20 N10 52.2(4) . . . . ?
C19 C20 N10 C21 109.9(4) . . . . ?
C19 C20 N10 Cu2 -43.4(3) . . . . ?
N8 Cu2 N10 C21 -45.3(3) . . . . ?
N40 Cu2 N10 C21 148.1(3) . . . . ?
N7 Cu2 N10 C21 38.1(4) . . . . ?
N9 Cu2 N10 C21 -127.5(3) . . . . ?
N8 Cu2 N10 C20 104.0(2) . . . . ?
N40 Cu2 N10 C20 -62.6(2) . . . . ?
N7 Cu2 N10 C20 -172.6(2) . . . . ?
N9 Cu2 N10 C20 21.7(2) . . . . ?
C20 N10 C21 C2 178.1(3) . . . . ?
Cu2 N10 C21 C2 -36.3(5) . . . . ?
N2 C2 C21 N10 -53.0(5) . . . . ?
C3 C2 C21 N10 128.5(4) . . . . ?
