#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:46:04 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179127 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/89/4308961.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_4308961
loop_
_publ_author_name
'Jonathan L. Sessler'
'Elisa Tomat'
'Tarak D. Mody'
'Vincent M. Lynch'
'Jacqueline M. Veauthier'
'Utkir Mirsaidov'
'John T. Markert'
_publ_contact_author_email       sessler@mail.utexas.edu
_publ_contact_author_name        'Jonathan L. Sessler'
_publ_section_title
;
A Schiff Base Expanded Porphyrin Macrocycle that Acts as a Versatile
Binucleating Ligand for Late First-Row Transition Metals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2125
_journal_page_last               2127
_journal_paper_doi               10.1021/ic048412m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H60 Cl4 Cu2 N10 O10'
_chemical_formula_weight         1229.96
_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                105.963(1)
_cell_angle_beta                 100.546(1)
_cell_angle_gamma                95.513(1)
_cell_formula_units_Z            2
_cell_length_a                   9.4951(2)
_cell_length_b                   15.2612(3)
_cell_length_c                   20.5254(5)
_cell_measurement_temperature    153(2)
_cell_volume                     2777.34(11)
_computing_cell_refinement       'Collect software, Nonius B.V. 1998'
_computing_data_collection       'Collect software, Nonius B.V. 1998'
_computing_data_reduction
;
DENZO and Scalepack (Otwinoski and Minor, 1997)
;
_computing_molecular_graphics    'XP SHELXTL/PC, Siemens Analytical'
_computing_structure_refinement  'XL SHELXTL/PC, Siemens Analytical'
_computing_structure_solution
;
SIR97 - Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C.,
Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R.
;
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       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  0.0671
_diffrn_reflns_av_sigmaI/netI    0.1007
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            18383
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.97
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.634
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       0.0012(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.506
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         9759
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.525
_refine_ls_R_factor_all          0.1555
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0200P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1100
_refine_ls_wR_factor_ref         0.1217
_reflns_number_gt                5064
_reflns_number_total             9759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048412msi20041227_113308_1.cif
_cod_data_source_block           cudmr
_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        2777.34(10)
_cod_database_code               4308961
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
Cu2 Cu 1.22114(7) 0.58849(4) 0.60390(3) 0.0318(2) Uani 1 1 d . . .
N1' N 1.0147(4) 0.7352(3) 0.5776(2) 0.0257(11) Uani 1 1 d . . .
H1' H 1.0482 0.6841 0.5564 0.031 Uiso 1 1 d R . .
N2' N 1.2312(4) 0.6917(3) 0.6860(2) 0.0247(11) Uani 1 1 d . . .
N3' N 1.3247(4) 0.5255(3) 0.6755(2) 0.0259(11) Uani 1 1 d . . .
N4' N 1.1966(4) 0.3470(3) 0.5625(2) 0.0241(11) Uani 1 1 d . . .
H4' H 1.2015 0.3917 0.5417 0.029 Uiso 1 1 d R . .
C1' C 0.9190(5) 0.7777(4) 0.5451(3) 0.0247(14) Uani 1 1 d . . .
C2' C 0.8928(5) 0.8544(3) 0.5944(3) 0.0238(13) Uani 1 1 d . . .
C3' C 0.9767(5) 0.8565(4) 0.6587(3) 0.0265(14) Uani 1 1 d . . .
C4' C 1.0533(5) 0.7813(4) 0.6467(3) 0.0248(14) Uani 1 1 d . . .
C5' C 1.1538(5) 0.7579(4) 0.6963(3) 0.0277(14) Uani 1 1 d . . .
H5' H 1.1670 0.7956 0.7435 0.033 Uiso 1 1 d R . .
C6' C 1.3365(5) 0.6848(4) 0.7433(3) 0.0257(14) Uani 1 1 d . . .
C7' C 1.3876(5) 0.7561(4) 0.8058(3) 0.0279(14) Uani 1 1 d . . .
H7' H 1.3511 0.8136 0.8114 0.033 Uiso 1 1 d R . .
C8' C 1.4888(5) 0.7447(4) 0.8589(3) 0.0270(14) Uani 1 1 d . . .
C9' C 1.5463(6) 0.6624(4) 0.8506(3) 0.0278(14) Uani 1 1 d . . .
C10' C 1.4967(5) 0.5909(4) 0.7888(3) 0.0281(14) Uani 1 1 d . . .
H10' H 1.5358 0.5342 0.7831 0.034 Uiso 1 1 d R . .
C11' C 1.3875(5) 0.6009(4) 0.7361(3) 0.0229(13) Uani 1 1 d . . .
C12' C 1.3028(5) 0.4444(4) 0.6837(3) 0.0267(14) Uani 1 1 d . . .
H12' H 1.3324 0.4418 0.7304 0.032 Uiso 1 1 d R . .
C13' C 1.2427(5) 0.3595(4) 0.6325(3) 0.0241(13) Uani 1 1 d . . .
C14' C 1.2142(5) 0.2735(4) 0.6437(3) 0.0266(14) Uani 1 1 d . . .
C15' C 1.1526(5) 0.2099(4) 0.5790(3) 0.0276(14) Uani 1 1 d . . .
C16' C 1.1429(5) 0.2568(4) 0.5299(3) 0.0249(14) Uani 1 1 d . . .
C17' C 0.7847(5) 0.9171(4) 0.5818(2) 0.0353(15) Uani 1 1 d . . .
H17D H 0.7423 0.9008 0.5330 0.053 Uiso 1 1 d R . .
H17E H 0.7100 0.9112 0.6067 0.053 Uiso 1 1 d R . .
H17F H 0.8333 0.9798 0.5976 0.053 Uiso 1 1 d R . .
C18' C 0.9894(5) 0.9287(4) 0.7275(2) 0.0325(15) Uani 1 1 d . . .
H18C H 0.9967 0.9001 0.7640 0.039 Uiso 1 1 d R . .
H18D H 0.9023 0.9559 0.7257 0.039 Uiso 1 1 d R . .
C19' C 1.1162(6) 1.0070(4) 0.7453(3) 0.0458(16) Uani 1 1 d . . .
H19D H 1.1181 1.0514 0.7890 0.069 Uiso 1 1 d R . .
H19E H 1.2039 0.9804 0.7483 0.069 Uiso 1 1 d R . .
H19F H 1.1085 1.0369 0.7095 0.069 Uiso 1 1 d R . .
O20' O 1.5414(4) 0.8104(3) 0.92177(18) 0.0421(11) Uani 1 1 d . . .
C21' C 1.4631(6) 0.8853(4) 0.9379(3) 0.0506(18) Uani 1 1 d . . .
H21D H 1.5091 0.9274 0.9826 0.076 Uiso 1 1 d R . .
H21E H 1.4588 0.9173 0.9034 0.076 Uiso 1 1 d R . .
H21F H 1.3666 0.8610 0.9387 0.076 Uiso 1 1 d R . .
O22' O 1.6509(4) 0.6599(2) 0.90542(17) 0.0367(10) Uani 1 1 d . . .
C23' C 1.7071(6) 0.5757(4) 0.9015(2) 0.0411(16) Uani 1 1 d . . .
H23D H 1.7771 0.5836 0.9436 0.062 Uiso 1 1 d R . .
H23E H 1.6313 0.5259 0.8954 0.062 Uiso 1 1 d R . .
H23F H 1.7535 0.5619 0.8628 0.062 Uiso 1 1 d R . .
C24' C 1.2516(5) 0.2526(3) 0.7107(2) 0.0299(14) Uani 1 1 d . . .
H24C H 1.1774 0.2058 0.7115 0.036 Uiso 1 1 d R . .
H24D H 1.2532 0.3071 0.7480 0.036 Uiso 1 1 d R . .
C25' C 1.3973(6) 0.2178(5) 0.7219(3) 0.075(2) Uani 1 1 d . . .
H25D H 1.4183 0.2045 0.7654 0.113 Uiso 1 1 d R . .
H25E H 1.3948 0.1630 0.6847 0.113 Uiso 1 1 d R . .
H25F H 1.4712 0.2651 0.7215 0.113 Uiso 1 1 d R . .
C26' C 1.0946(6) 0.1100(4) 0.5662(3) 0.0399(16) Uani 1 1 d . . .
H26D H 1.0589 0.0811 0.5173 0.060 Uiso 1 1 d R . .
H26E H 1.1705 0.0795 0.5833 0.060 Uiso 1 1 d R . .
H26F H 1.0170 0.1057 0.5899 0.060 Uiso 1 1 d R . .
N1B N 1.1367(4) 0.5237(3) 0.4619(2) 0.0234(11) Uiso 1 1 d . . .
O1B O 1.1923(4) 0.5072(3) 0.51128(19) 0.0576(13) Uani 1 1 d . . .
O2B O 1.1005(4) 0.6000(3) 0.4631(2) 0.0677(14) Uani 1 1 d . . .
O3B O 1.1142(5) 0.4641(3) 0.40253(19) 0.0713(14) Uani 1 1 d . . .
N1A N 0.1444(10) 0.0290(5) -0.0343(3) 0.0185(14) Uiso 0.68 1 d PDU A 1
O1A O 0.1924(5) 0.0086(4) 0.0168(2) 0.0388(15) Uiso 0.68 1 d PDU A 1
O2A O 0.1083(5) 0.1040(3) -0.0335(2) 0.0424(15) Uiso 0.68 1 d PDU A 1
O3A O 0.1323(6) -0.0296(4) -0.0934(3) 0.0601(18) Uiso 0.68 1 d PDU A 1
N1AA N 0.127(2) 0.0218(10) -0.0320(5) 0.0185(14) Uiso 0.32 1 d PDU A 2
O1AA O 0.2092(11) -0.0360(7) -0.0301(6) 0.058(3) Uiso 0.32 1 d PDU A 2
O2AA O 0.1168(10) 0.0806(6) 0.0188(4) 0.043(3) Uiso 0.32 1 d PDU A 2
O3AA O 0.0598(11) 0.0212(8) -0.0908(4) 0.062(4) Uiso 0.32 1 d PDU A 2
Cu1 Cu 0.20782(7) 0.08643(5) 0.10806(3) 0.0336(2) Uani 1 1 d . . .
N1 N 0.0026(4) 0.2338(3) 0.0797(2) 0.0283(11) Uani 1 1 d . . .
H1 H 0.0388 0.1833 0.0595 0.034 Uiso 1 1 d R . .
N2 N 0.2140(5) 0.1925(3) 0.1916(2) 0.0260(11) Uani 1 1 d . A .
N3 N 0.3077(4) 0.0268(3) 0.1801(2) 0.0273(11) Uani 1 1 d . A .
N4 N 0.1951(4) -0.1508(3) 0.0637(2) 0.0259(11) Uani 1 1 d . A .
H4 H 0.2021 -0.1054 0.0438 0.031 Uiso 1 1 d R . .
C1 C -0.0934(5) 0.2760(4) 0.0462(3) 0.0256(14) Uani 1 1 d . . .
C2 C -0.1257(6) 0.3513(4) 0.0949(3) 0.0284(14) Uani 1 1 d . . .
C3 C -0.0432(6) 0.3541(4) 0.1599(3) 0.0265(14) Uani 1 1 d . . .
C4 C 0.0360(6) 0.2804(4) 0.1496(3) 0.0269(14) Uani 1 1 d . A .
C5 C 0.1347(6) 0.2579(4) 0.2008(3) 0.0287(14) Uani 1 1 d . . .
H5 H 0.1441 0.2948 0.2480 0.034 Uiso 1 1 d R A .
C6 C 0.3158(6) 0.1845(4) 0.2487(3) 0.0257(14) Uani 1 1 d . . .
C7 C 0.3657(6) 0.2551(4) 0.3098(3) 0.0286(14) Uani 1 1 d . A .
H7 H 0.3279 0.3123 0.3160 0.034 Uiso 1 1 d R . .
C8 C 0.4654(6) 0.2442(4) 0.3641(3) 0.0287(14) Uani 1 1 d . . .
C9 C 0.5263(6) 0.1617(4) 0.3553(3) 0.0281(14) Uani 1 1 d . A .
C10 C 0.4772(5) 0.0912(4) 0.2944(3) 0.0251(14) Uani 1 1 d . . .
H10 H 0.5167 0.0347 0.2884 0.030 Uiso 1 1 d R A .
C11 C 0.3683(5) 0.1003(4) 0.2418(2) 0.0233(13) Uani 1 1 d . A .
C12 C 0.2898(5) -0.0550(4) 0.1868(2) 0.0238(14) Uani 1 1 d . . .
H12 H 0.3173 -0.0591 0.2331 0.029 Uiso 1 1 d R A .
C13 C 0.2318(5) -0.1405(4) 0.1333(3) 0.0224(13) Uani 1 1 d . A .
C14 C 0.2055(5) -0.2257(4) 0.1434(3) 0.0237(13) Uani 1 1 d . . .
C15 C 0.1500(5) -0.2908(4) 0.0783(3) 0.0248(14) Uani 1 1 d . A .
C16 C 0.1460(5) -0.2425(4) 0.0292(3) 0.0254(14) Uani 1 1 d . . .
C17 C -0.2345(5) 0.4120(4) 0.0800(2) 0.0383(15) Uani 1 1 d . . .
H17A H -0.2753 0.3949 0.0311 0.057 Uiso 1 1 d R . .
H17B H -0.3102 0.4049 0.1043 0.057 Uiso 1 1 d R . .
H17C H -0.1882 0.4751 0.0958 0.057 Uiso 1 1 d R . .
C18 C -0.0399(5) 0.4258(3) 0.2278(2) 0.0335(15) Uani 1 1 d . . .
H18A H -0.0191 0.3999 0.2655 0.040 Uiso 1 1 d R . .
H18B H -0.1347 0.4433 0.2257 0.040 Uiso 1 1 d R . .
C19 C 0.0661(7) 0.5117(4) 0.2416(3) 0.065(2) Uani 1 1 d . . .
H19A H 0.0636 0.5565 0.2845 0.098 Uiso 1 1 d R . .
H19B H 0.1609 0.4941 0.2442 0.098 Uiso 1 1 d R . .
H19C H 0.0444 0.5379 0.2041 0.098 Uiso 1 1 d R . .
O20 O 0.5191(4) 0.3098(2) 0.42699(17) 0.0390(10) Uani 1 1 d . A .
C21 C 0.4412(6) 0.3857(4) 0.4432(2) 0.0470(17) Uani 1 1 d . . .
H21A H 0.4869 0.4273 0.4882 0.070 Uiso 1 1 d R A .
H21B H 0.4389 0.4180 0.4090 0.070 Uiso 1 1 d R . .
H21C H 0.3440 0.3620 0.4435 0.070 Uiso 1 1 d R . .
O22 O 0.6294(4) 0.1607(3) 0.40987(17) 0.0367(10) Uani 1 1 d . . .
C23 C 0.6870(6) 0.0763(4) 0.4065(3) 0.0454(17) Uani 1 1 d . A .
H23A H 0.7586 0.0834 0.4479 0.068 Uiso 1 1 d R . .
H23B H 0.6095 0.0281 0.4016 0.068 Uiso 1 1 d R . .
H23C H 0.7305 0.0607 0.3670 0.068 Uiso 1 1 d R . .
C24 C 0.2197(5) -0.2477(3) 0.2120(2) 0.0301(14) Uani 1 1 d . A .
H24A H 0.2994 -0.2064 0.2454 0.036 Uiso 1 1 d R . .
H24B H 0.2399 -0.3096 0.2055 0.036 Uiso 1 1 d R . .
C25 C 0.0807(6) -0.2373(4) 0.2399(3) 0.0514(16) Uani 1 1 d . . .
H25A H 0.0918 -0.2514 0.2832 0.077 Uiso 1 1 d R A .
H25B H 0.0614 -0.1752 0.2468 0.077 Uiso 1 1 d R . .
H25C H 0.0015 -0.2792 0.2066 0.077 Uiso 1 1 d R . .
C26 C 0.0967(6) -0.3911(4) 0.0619(2) 0.0398(16) Uani 1 1 d . . .
H26A H 0.0668 -0.4181 0.0125 0.060 Uiso 1 1 d R A .
H26B H 0.1726 -0.4210 0.0799 0.060 Uiso 1 1 d R . .
H26C H 0.0156 -0.3988 0.0828 0.060 Uiso 1 1 d R . .
Cl1A Cl 0.6396(3) 0.15164(14) 0.58353(9) 0.1085(8) Uani 1 1 d . . .
Cl2A Cl 0.6104(2) 0.34493(15) 0.61936(10) 0.0978(7) Uani 1 1 d . . .
C1A C 0.6748(13) 0.2592(6) 0.5732(4) 0.178(5) Uani 1 1 d . . .
H1AA H 0.6511 0.2551 0.5248 0.214 Uiso 1 1 d R . .
H1AB H 0.7781 0.2757 0.5891 0.214 Uiso 1 1 d R . .
Cl1B Cl 1.6753(3) 0.65407(16) 1.08401(10) 0.1290(10) Uani 1 1 d . . .
Cl2B Cl 1.5702(2) 0.82857(16) 1.10014(10) 0.1045(8) Uani 1 1 d . . .
C1B C 1.6994(6) 0.7630(4) 1.0719(3) 0.064(2) Uani 1 1 d . . .
H1BA H 1.6938 0.7561 1.0235 0.077 Uiso 1 1 d R . .
H1BB H 1.7941 0.7949 1.0972 0.077 Uiso 1 1 d 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
O1B Cu2 N2' 165.80(18) . . ?
O1B Cu2 N3' 109.65(17) . . ?
N2' Cu2 N3' 84.50(17) . . ?
C1' N1' C4' 110.0(4) . . ?
C1' N1' H1' 124.7 . . ?
C4' N1' H1' 125.3 . . ?
C5' N2' C6' 118.8(4) . . ?
C5' N2' Cu2 130.6(4) . . ?
C6' N2' Cu2 110.4(3) . . ?
C12' N3' C11' 117.1(4) . . ?
C12' N3' Cu2 133.9(4) . . ?
C11' N3' Cu2 104.1(3) . . ?
C16' N4' C13' 109.1(4) . . ?
C16' N4' H4' 125.5 . . ?
C13' N4' H4' 125.4 . . ?
N1' C1' C2' 108.5(5) . . ?
N1' C1' C16' 122.3(5) . 2_766 ?
C2' C1' C16' 129.1(5) . 2_766 ?
C1' C2' C3' 106.8(5) . . ?
C1' C2' C17' 126.3(5) . . ?
C3' C2' C17' 126.6(5) . . ?
C2' C3' C4' 107.1(4) . . ?
C2' C3' C18' 126.7(5) . . ?
C4' C3' C18' 126.1(5) . . ?
N1' C4' C3' 107.6(5) . . ?
N1' C4' C5' 125.6(5) . . ?
C3' C4' C5' 126.8(5) . . ?
N2' C5' C4' 128.0(5) . . ?
N2' C5' H5' 115.9 . . ?
C4' C5' H5' 116.1 . . ?
C11' C6' C7' 118.9(5) . . ?
C11' C6' N2' 117.0(5) . . ?
C7' C6' N2' 124.1(5) . . ?
C8' C7' C6' 121.0(5) . . ?
C8' C7' H7' 119.7 . . ?
C6' C7' H7' 119.2 . . ?
O20' C8' C7' 124.2(5) . . ?
O20' C8' C9' 115.4(5) . . ?
C7' C8' C9' 120.3(5) . . ?
O22' C9' C10' 125.2(5) . . ?
O22' C9' C8' 115.5(5) . . ?
C10' C9' C8' 119.3(5) . . ?
C9' C10' C11' 120.3(5) . . ?
C9' C10' H10' 119.4 . . ?
C11' C10' H10' 120.4 . . ?
C6' C11' C10' 120.0(5) . . ?
C6' C11' N3' 118.8(5) . . ?
C10' C11' N3' 121.2(5) . . ?
N3' C12' C13' 128.1(5) . . ?
N3' C12' H12' 115.7 . . ?
C13' C12' H12' 116.2 . . ?
N4' C13' C14' 107.5(5) . . ?
N4' C13' C12' 125.9(5) . . ?
C14' C13' C12' 126.6(5) . . ?
C15' C14' C13' 106.9(5) . . ?
C15' C14' C24' 126.3(5) . . ?
C13' C14' C24' 126.7(5) . . ?
C16' C15' C14' 107.8(5) . . ?
C16' C15' C26' 126.3(5) . . ?
C14' C15' C26' 125.7(5) . . ?
N4' C16' C15' 108.6(5) . . ?
N4' C16' C1' 122.0(5) . 2_766 ?
C15' C16' C1' 129.3(5) . 2_766 ?
C2' C17' H17D 109.6 . . ?
C2' C17' H17E 109.6 . . ?
H17D C17' H17E 109.5 . . ?
C2' C17' H17F 109.2 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C3' C18' C19' 114.1(4) . . ?
C3' C18' H18C 109.8 . . ?
C19' C18' H18C 109.7 . . ?
C3' C18' H18D 108.1 . . ?
C19' C18' H18D 107.1 . . ?
H18C C18' H18D 107.8 . . ?
C18' C19' H19D 110.6 . . ?
C18' C19' H19E 107.6 . . ?
H19D C19' H19E 109.5 . . ?
C18' C19' H19F 110.2 . . ?
H19D C19' H19F 109.5 . . ?
H19E C19' H19F 109.5 . . ?
C8' O20' C21' 116.5(4) . . ?
O20' C21' H21D 109.8 . . ?
O20' C21' H21E 110.5 . . ?
H21D C21' H21E 109.5 . . ?
O20' C21' H21F 108.1 . . ?
H21D C21' H21F 109.5 . . ?
H21E C21' H21F 109.5 . . ?
C9' O22' C23' 117.9(4) . . ?
O22' C23' H23D 108.8 . . ?
O22' C23' H23E 111.2 . . ?
H23D C23' H23E 109.5 . . ?
O22' C23' H23F 108.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
C14' C24' C25' 113.3(4) . . ?
C14' C24' H24C 108.5 . . ?
C25' C24' H24C 108.2 . . ?
C14' C24' H24D 109.1 . . ?
C25' C24' H24D 109.4 . . ?
H24C C24' H24D 108.2 . . ?
C24' C25' H25D 111.4 . . ?
C24' C25' H25E 109.1 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 107.9 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?
C15' C26' H26D 109.3 . . ?
C15' C26' H26E 109.7 . . ?
H26D C26' H26E 109.5 . . ?
C15' C26' H26F 109.4 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
O1B N1B O2B 122.9(5) . . ?
O1B N1B O3B 120.7(5) . . ?
O2B N1B O3B 116.3(5) . . ?
N1B O1B Cu2 124.4(4) . . ?
O1A N1A O2A 124.0(5) . . ?
O1A N1A O3A 118.8(5) . . ?
O2A N1A O3A 117.1(5) . . ?
N1A O1A Cu1 123.4(4) . . ?
O2AA N1AA O1AA 122.9(7) . . ?
O2AA N1AA O3AA 119.8(7) . . ?
O1AA N1AA O3AA 117.1(7) . . ?
N1AA O2AA Cu1 123.3(7) . . ?
O2AA Cu1 O1A 42.7(3) . . ?
O2AA Cu1 N2 123.8(3) . . ?
O1A Cu1 N2 165.30(19) . . ?
O2AA Cu1 N3 151.8(3) . . ?
O1A Cu1 N3 110.17(19) . . ?
N2 Cu1 N3 83.96(17) . . ?
C1 N1 C4 109.2(4) . . ?
C1 N1 H1 125.6 . . ?
C4 N1 H1 125.2 . . ?
C5 N2 C6 119.9(5) . . ?
C5 N2 Cu1 130.5(4) . . ?
C6 N2 Cu1 109.4(3) . . ?
C12 N3 C11 116.5(4) . . ?
C12 N3 Cu1 133.3(4) . . ?
C11 N3 Cu1 106.4(3) . . ?
C13 N4 C16 108.4(4) . . ?
C13 N4 H4 125.9 . . ?
C16 N4 H4 125.6 . . ?
N1 C1 C2 109.1(5) . . ?
N1 C1 C16 121.3(5) . 2 ?
C2 C1 C16 129.7(5) . 2 ?
C1 C2 C3 106.4(5) . . ?
C1 C2 C17 126.0(5) . . ?
C3 C2 C17 127.5(5) . . ?
C4 C3 C2 107.7(5) . . ?
C4 C3 C18 127.0(5) . . ?
C2 C3 C18 125.3(5) . . ?
N1 C4 C3 107.6(5) . . ?
N1 C4 C5 125.5(5) . . ?
C3 C4 C5 126.9(5) . . ?
N2 C5 C4 127.6(5) . . ?
N2 C5 H5 115.8 . . ?
C4 C5 H5 116.6 . . ?
C7 C6 C11 118.9(5) . . ?
C7 C6 N2 123.3(5) . . ?
C11 C6 N2 117.8(5) . . ?
C6 C7 C8 121.3(5) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 118.7 . . ?
O20 C8 C7 125.3(5) . . ?
O20 C8 C9 114.8(5) . . ?
C7 C8 C9 119.7(5) . . ?
O22 C9 C10 126.1(5) . . ?
O22 C9 C8 114.8(5) . . ?
C10 C9 C8 119.1(5) . . ?
C9 C10 C11 120.7(5) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C6 120.0(5) . . ?
C10 C11 N3 122.5(5) . . ?
C6 C11 N3 117.6(5) . . ?
N3 C12 C13 127.9(5) . . ?
N3 C12 H12 116.1 . . ?
C13 C12 H12 116.1 . . ?
N4 C13 C14 108.7(4) . . ?
N4 C13 C12 125.4(5) . . ?
C14 C13 C12 125.9(5) . . ?
C13 C14 C15 108.0(4) . . ?
C13 C14 C24 127.8(5) . . ?
C15 C14 C24 124.1(5) . . ?
C14 C15 C16 106.5(5) . . ?
C14 C15 C26 128.6(5) . . ?
C16 C15 C26 124.8(5) . . ?
N4 C16 C15 108.4(5) . . ?
N4 C16 C1 122.0(5) . 2 ?
C15 C16 C1 129.5(5) . 2 ?
C2 C17 H17A 110.2 . . ?
C2 C17 H17B 108.7 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C3 113.6(4) . . ?
C19 C18 H18A 109.8 . . ?
C3 C18 H18A 110.1 . . ?
C19 C18 H18B 107.4 . . ?
C3 C18 H18B 107.6 . . ?
H18A C18 H18B 108.2 . . ?
C18 C19 H19A 111.5 . . ?
C18 C19 H19B 107.2 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.6 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C8 O20 C21 116.3(4) . . ?
O20 C21 H21A 109.8 . . ?
O20 C21 H21B 110.3 . . ?
H21A C21 H21B 109.5 . . ?
O20 C21 H21C 108.3 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C9 O22 C23 117.5(4) . . ?
O22 C23 H23A 110.3 . . ?
O22 C23 H23B 109.1 . . ?
H23A C23 H23B 109.5 . . ?
O22 C23 H23C 109.0 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C14 C24 C25 111.3(4) . . ?
C14 C24 H24A 109.2 . . ?
C25 C24 H24A 109.0 . . ?
C14 C24 H24B 109.3 . . ?
C25 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C25 H25A 110.1 . . ?
C24 C25 H25B 109.6 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 108.8 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C15 C26 H26A 109.5 . . ?
C15 C26 H26B 109.8 . . ?
H26A C26 H26B 109.5 . . ?
C15 C26 H26C 109.1 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Cl2A C1A Cl1A 118.9(6) . . ?
Cl2A C1A H1AA 110.9 . . ?
Cl1A C1A H1AA 110.0 . . ?
Cl2A C1A H1AB 104.3 . . ?
Cl1A C1A H1AB 103.8 . . ?
H1AA C1A H1AB 108.0 . . ?
Cl2B C1B Cl1B 111.9(3) . . ?
Cl2B C1B H1BA 109.3 . . ?
Cl1B C1B H1BA 109.4 . . ?
Cl2B C1B H1BB 109.0 . . ?
Cl1B C1B H1BB 109.0 . . ?
H1BA C1B H1BB 108.2 . . ?
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
Cu2 O1B 1.917(3) . ?
Cu2 N2' 1.944(4) . ?
Cu2 N3' 2.116(4) . ?
N1' C1' 1.349(6) . ?
N1' C4' 1.361(6) . ?
N1' H1' 0.9000 . ?
N2' C5' 1.300(6) . ?
N2' C6' 1.433(6) . ?
N3' C12' 1.298(6) . ?
N3' C11' 1.427(6) . ?
N4' C16' 1.355(6) . ?
N4' C13' 1.377(5) . ?
N4' H4' 0.9000 . ?
C1' C2' 1.397(6) . ?
C1' C16' 1.469(6) 2_766 ?
C2' C3' 1.401(6) . ?
C2' C17' 1.506(6) . ?
C3' C4' 1.406(7) . ?
C3' C18' 1.509(6) . ?
C4' C5' 1.408(6) . ?
C5' H5' 0.9599 . ?
C6' C11' 1.393(7) . ?
C6' C7' 1.402(7) . ?
C7' C8' 1.377(6) . ?
C7' H7' 0.9600 . ?
C8' O20' 1.370(5) . ?
C8' C9' 1.397(7) . ?
C9' O22' 1.370(6) . ?
C9' C10' 1.393(7) . ?
C10' C11' 1.406(6) . ?
C10' H10' 0.9601 . ?
C12' C13' 1.414(7) . ?
C12' H12' 0.9600 . ?
C13' C14' 1.403(7) . ?
C14' C15' 1.396(6) . ?
C14' C24' 1.484(6) . ?
C15' C16' 1.382(6) . ?
C15' C26' 1.504(7) . ?
C16' C1' 1.469(6) 2_766 ?
C17' H17D 0.9599 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9601 . ?
C18' C19' 1.528(6) . ?
C18' H18C 0.9600 . ?
C18' H18D 0.9599 . ?
C19' H19D 0.9600 . ?
C19' H19E 0.9600 . ?
C19' H19F 0.9600 . ?
O20' C21' 1.419(5) . ?
C21' H21D 0.9601 . ?
C21' H21E 0.9600 . ?
C21' H21F 0.9601 . ?
O22' C23' 1.425(5) . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
C24' C25' 1.530(6) . ?
C24' H24C 0.9599 . ?
C24' H24D 0.9601 . ?
C25' H25D 0.9599 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9599 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9601 . ?
C26' H26F 0.9600 . ?
N1B O1B 1.156(5) . ?
N1B O2B 1.241(5) . ?
N1B O3B 1.272(5) . ?
N1A O1A 1.198(5) . ?
N1A O2A 1.223(5) . ?
N1A O3A 1.272(5) . ?
O1A Cu1 1.893(5) . ?
N1AA O2AA 1.200(6) . ?
N1AA O1AA 1.237(7) . ?
N1AA O3AA 1.255(7) . ?
O2AA Cu1 1.852(9) . ?
Cu1 N2 1.996(4) . ?
Cu1 N3 2.075(4) . ?
N1 C1 1.359(6) . ?
N1 C4 1.376(6) . ?
N1 H1 0.8999 . ?
N2 C5 1.301(6) . ?
N2 C6 1.416(6) . ?
N3 C12 1.292(6) . ?
N3 C11 1.421(6) . ?
N4 C13 1.367(5) . ?
N4 C16 1.372(6) . ?
N4 H4 0.8999 . ?
C1 C2 1.400(6) . ?
C1 C16 1.463(6) 2 ?
C2 C3 1.406(7) . ?
C2 C17 1.498(6) . ?
C3 C4 1.403(7) . ?
C3 C18 1.509(6) . ?
C4 C5 1.415(6) . ?
C5 H5 0.9601 . ?
C6 C7 1.378(6) . ?
C6 C11 1.404(7) . ?
C7 C8 1.383(6) . ?
C7 H7 0.9600 . ?
C8 O20 1.371(5) . ?
C8 C9 1.416(7) . ?
C9 O22 1.351(6) . ?
C9 C10 1.373(6) . ?
C10 C11 1.398(6) . ?
C10 H10 0.9600 . ?
C12 C13 1.436(6) . ?
C12 H12 0.9600 . ?
C13 C14 1.379(6) . ?
C14 C15 1.399(6) . ?
C14 C24 1.521(6) . ?
C15 C16 1.400(6) . ?
C15 C26 1.490(6) . ?
C16 C1 1.463(6) 2 ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.500(6) . ?
C18 H18A 0.9602 . ?
C18 H18B 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O20 C21 1.429(5) . ?
C21 H21A 0.9601 . ?
C21 H21B 0.9599 . ?
C21 H21C 0.9600 . ?
O22 C23 1.435(6) . ?
C23 H23A 0.9601 . ?
C23 H23B 0.9601 . ?
C23 H23C 0.9599 . ?
C24 C25 1.537(6) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9601 . ?
C25 H25A 0.9602 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9599 . ?
C26 H26A 0.9599 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
Cl1A C1A 1.722(8) . ?
Cl2A C1A 1.633(8) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
Cl1B C1B 1.748(7) . ?
Cl2B C1B 1.737(5) . ?
C1B H1BA 0.9599 . ?
C1B H1BB 0.9600 . ?
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
N4 H4 O1A 0.90 1.97 2.853(6) 166.3 .
N4 H4 O1AA 0.90 2.08 2.950(11) 161.8 .
N4' H4' O1B 0.90 2.03 2.916(6) 167.5 .
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
O1B Cu2 N2' C5' 27.8(9) . . . . ?
N3' Cu2 N2' C5' -156.8(4) . . . . ?
O1B Cu2 N2' C6' -157.2(6) . . . . ?
N3' Cu2 N2' C6' 18.2(3) . . . . ?
O1B Cu2 N3' C12' -47.6(5) . . . . ?
N2' Cu2 N3' C12' 133.6(5) . . . . ?
O1B Cu2 N3' C11' 159.1(3) . . . . ?
N2' Cu2 N3' C11' -19.7(3) . . . . ?
C4' N1' C1' C2' -0.3(6) . . . . ?
C4' N1' C1' C16' -179.6(4) . . . 2_766 ?
N1' C1' C2' C3' -0.2(6) . . . . ?
C16' C1' C2' C3' 179.1(5) 2_766 . . . ?
N1' C1' C2' C17' -175.0(4) . . . . ?
C16' C1' C2' C17' 4.3(9) 2_766 . . . ?
C1' C2' C3' C4' 0.6(6) . . . . ?
C17' C2' C3' C4' 175.4(5) . . . . ?
C1' C2' C3' C18' 177.6(4) . . . . ?
C17' C2' C3' C18' -7.6(8) . . . . ?
C1' N1' C4' C3' 0.7(6) . . . . ?
C1' N1' C4' C5' -178.4(5) . . . . ?
C2' C3' C4' N1' -0.8(6) . . . . ?
C18' C3' C4' N1' -177.8(4) . . . . ?
C2' C3' C4' C5' 178.2(5) . . . . ?
C18' C3' C4' C5' 1.2(8) . . . . ?
C6' N2' C5' C4' 174.7(5) . . . . ?
Cu2 N2' C5' C4' -10.6(8) . . . . ?
N1' C4' C5' N2' 2.6(8) . . . . ?
C3' C4' C5' N2' -176.2(5) . . . . ?
C5' N2' C6' C11' 162.4(4) . . . . ?
Cu2 N2' C6' C11' -13.3(5) . . . . ?
C5' N2' C6' C7' -16.1(7) . . . . ?
Cu2 N2' C6' C7' 168.3(4) . . . . ?
C11' C6' C7' C8' 1.4(7) . . . . ?
N2' C6' C7' C8' 179.8(4) . . . . ?
C6' C7' C8' O20' -178.7(4) . . . . ?
C6' C7' C8' C9' 2.1(7) . . . . ?
O20' C8' C9' O22' -2.2(6) . . . . ?
C7' C8' C9' O22' 177.1(4) . . . . ?
O20' C8' C9' C10' 178.7(4) . . . . ?
C7' C8' C9' C10' -2.0(7) . . . . ?
O22' C9' C10' C11' 179.4(4) . . . . ?
C8' C9' C10' C11' -1.5(7) . . . . ?
C7' C6' C11' C10' -4.9(7) . . . . ?
N2' C6' C11' C10' 176.5(4) . . . . ?
C7' C6' C11' N3' 173.7(4) . . . . ?
N2' C6' C11' N3' -4.9(6) . . . . ?
C9' C10' C11' C6' 5.0(7) . . . . ?
C9' C10' C11' N3' -173.6(4) . . . . ?
C12' N3' C11' C6' -140.3(5) . . . . ?
Cu2 N3' C11' C6' 18.3(5) . . . . ?
C12' N3' C11' C10' 38.2(6) . . . . ?
Cu2 N3' C11' C10' -163.1(3) . . . . ?
C11' N3' C12' C13' 180.0(5) . . . . ?
Cu2 N3' C12' C13' 29.3(8) . . . . ?
C16' N4' C13' C14' -0.9(5) . . . . ?
C16' N4' C13' C12' -178.9(5) . . . . ?
N3' C12' C13' N4' 0.8(8) . . . . ?
N3' C12' C13' C14' -176.8(5) . . . . ?
N4' C13' C14' C15' 0.9(6) . . . . ?
C12' C13' C14' C15' 178.8(5) . . . . ?
N4' C13' C14' C24' 177.0(4) . . . . ?
C12' C13' C14' C24' -5.1(8) . . . . ?
C13' C14' C15' C16' -0.6(6) . . . . ?
C24' C14' C15' C16' -176.7(4) . . . . ?
C13' C14' C15' C26' -175.4(5) . . . . ?
C24' C14' C15' C26' 8.5(8) . . . . ?
C13' N4' C16' C15' 0.5(5) . . . . ?
C13' N4' C16' C1' 178.1(4) . . . 2_766 ?
C14' C15' C16' N4' 0.0(6) . . . . ?
C26' C15' C16' N4' 174.8(4) . . . . ?
C14' C15' C16' C1' -177.3(5) . . . 2_766 ?
C26' C15' C16' C1' -2.5(9) . . . 2_766 ?
C2' C3' C18' C19' -93.0(6) . . . . ?
C4' C3' C18' C19' 83.4(6) . . . . ?
C7' C8' O20' C21' 14.6(7) . . . . ?
C9' C8' O20' C21' -166.1(4) . . . . ?
C10' C9' O22' C23' -4.6(7) . . . . ?
C8' C9' O22' C23' 176.3(4) . . . . ?
C15' C14' C24' C25' 81.7(7) . . . . ?
C13' C14' C24' C25' -93.6(6) . . . . ?
O2B N1B O1B Cu2 6.6(7) . . . . ?
O3B N1B O1B Cu2 -176.0(3) . . . . ?
N2' Cu2 O1B N1B -5.7(9) . . . . ?
N3' Cu2 O1B N1B 179.2(4) . . . . ?
O2A N1A O1A Cu1 4.6(13) . . . . ?
O3A N1A O1A Cu1 -176.9(6) . . . . ?
O1AA N1AA O2AA Cu1 -7(3) . . . . ?
O3AA N1AA O2AA Cu1 178.7(13) . . . . ?
N1AA O2AA Cu1 O1A -0.8(14) . . . . ?
N1AA O2AA Cu1 N2 171.5(15) . . . . ?
N1AA O2AA Cu1 N3 -20(2) . . . . ?
N1A O1A Cu1 O2AA 12.9(7) . . . . ?
N1A O1A Cu1 N2 -13.1(12) . . . . ?
N1A O1A Cu1 N3 -176.7(7) . . . . ?
O2AA Cu1 N2 C5 18.1(6) . . . . ?
O1A Cu1 N2 C5 39.0(9) . . . . ?
N3 Cu1 N2 C5 -156.5(5) . . . . ?
O2AA Cu1 N2 C6 -168.0(4) . . . . ?
O1A Cu1 N2 C6 -147.0(7) . . . . ?
N3 Cu1 N2 C6 17.5(3) . . . . ?
O2AA Cu1 N3 C12 -33.1(8) . . . . ?
O1A Cu1 N3 C12 -46.9(5) . . . . ?
N2 Cu1 N3 C12 137.3(4) . . . . ?
O2AA Cu1 N3 C11 170.3(7) . . . . ?
O1A Cu1 N3 C11 156.5(3) . . . . ?
N2 Cu1 N3 C11 -19.3(3) . . . . ?
C4 N1 C1 C2 -0.8(6) . . . . ?
C4 N1 C1 C16 178.6(4) . . . 2 ?
N1 C1 C2 C3 0.9(6) . . . . ?
C16 C1 C2 C3 -178.5(5) 2 . . . ?
N1 C1 C2 C17 -175.5(4) . . . . ?
C16 C1 C2 C17 5.1(9) 2 . . . ?
C1 C2 C3 C4 -0.6(6) . . . . ?
C17 C2 C3 C4 175.7(5) . . . . ?
C1 C2 C3 C18 178.2(4) . . . . ?
C17 C2 C3 C18 -5.5(8) . . . . ?
C1 N1 C4 C3 0.4(5) . . . . ?
C1 N1 C4 C5 -178.6(5) . . . . ?
C2 C3 C4 N1 0.1(6) . . . . ?
C18 C3 C4 N1 -178.7(4) . . . . ?
C2 C3 C4 C5 179.1(5) . . . . ?
C18 C3 C4 C5 0.3(8) . . . . ?
C6 N2 C5 C4 175.0(4) . . . . ?
Cu1 N2 C5 C4 -11.5(8) . . . . ?
N1 C4 C5 N2 2.4(8) . . . . ?
C3 C4 C5 N2 -176.5(5) . . . . ?
C5 N2 C6 C7 -18.3(7) . . . . ?
Cu1 N2 C6 C7 167.0(4) . . . . ?
C5 N2 C6 C11 162.2(4) . . . . ?
Cu1 N2 C6 C11 -12.5(5) . . . . ?
C11 C6 C7 C8 -0.3(7) . . . . ?
N2 C6 C7 C8 -179.8(4) . . . . ?
C6 C7 C8 O20 -178.7(4) . . . . ?
C6 C7 C8 C9 5.0(7) . . . . ?
O20 C8 C9 O22 -0.8(6) . . . . ?
C7 C8 C9 O22 175.8(4) . . . . ?
O20 C8 C9 C10 178.6(4) . . . . ?
C7 C8 C9 C10 -4.7(7) . . . . ?
O22 C9 C10 C11 179.2(4) . . . . ?
C8 C9 C10 C11 -0.1(7) . . . . ?
C9 C10 C11 C6 4.8(7) . . . . ?
C9 C10 C11 N3 -175.7(4) . . . . ?
C7 C6 C11 C10 -4.6(7) . . . . ?
N2 C6 C11 C10 175.0(4) . . . . ?
C7 C6 C11 N3 175.9(4) . . . . ?
N2 C6 C11 N3 -4.6(6) . . . . ?
C12 N3 C11 C10 37.5(6) . . . . ?
Cu1 N3 C11 C10 -161.4(3) . . . . ?
C12 N3 C11 C6 -143.0(4) . . . . ?
Cu1 N3 C11 C6 18.2(5) . . . . ?
C11 N3 C12 C13 -179.8(4) . . . . ?
Cu1 N3 C12 C13 25.4(7) . . . . ?
C16 N4 C13 C14 -0.3(5) . . . . ?
C16 N4 C13 C12 179.0(4) . . . . ?
N3 C12 C13 N4 5.5(8) . . . . ?
N3 C12 C13 C14 -175.3(5) . . . . ?
N4 C13 C14 C15 -0.4(6) . . . . ?
C12 C13 C14 C15 -179.7(4) . . . . ?
N4 C13 C14 C24 -175.4(4) . . . . ?
C12 C13 C14 C24 5.3(8) . . . . ?
C13 C14 C15 C16 0.9(6) . . . . ?
C24 C14 C15 C16 176.1(4) . . . . ?
C13 C14 C15 C26 -176.0(5) . . . . ?
C24 C14 C15 C26 -0.9(8) . . . . ?
C13 N4 C16 C15 0.8(5) . . . . ?
C13 N4 C16 C1 177.9(4) . . . 2 ?
C14 C15 C16 N4 -1.1(5) . . . . ?
C26 C15 C16 N4 176.0(4) . . . . ?
C14 C15 C16 C1 -177.8(5) . . . 2 ?
C26 C15 C16 C1 -0.7(8) . . . 2 ?
C4 C3 C18 C19 93.5(6) . . . . ?
C2 C3 C18 C19 -85.0(7) . . . . ?
C7 C8 O20 C21 15.5(7) . . . . ?
C9 C8 O20 C21 -168.1(4) . . . . ?
C10 C9 O22 C23 -4.4(7) . . . . ?
C8 C9 O22 C23 175.0(4) . . . . ?
C13 C14 C24 C25 85.6(6) . . . . ?
C15 C14 C24 C25 -88.6(6) . . . . ?
