#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309595.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_4309595
loop_
_publ_author_name
'Jacqueline M. Veauthier'
'Elisa Tomat'
'Vincent M. Lynch'
'Jonathan L. Sessler'
'Utkir Mirsaidov'
'John T. Markert'
_publ_section_title
;
Calix[4]pyrrole Schiff Base Macrocycles: Novel Binucleating Ligands for
Cu(I) and Cu(II)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6736
_journal_page_last               6743
_journal_paper_doi               10.1021/ic050690d
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C46 H52 Cl2 Cu2 N8 O2'
_chemical_formula_weight         946.94
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/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                 114.5110(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.9594(1)
_cell_length_b                   15.0893(1)
_cell_length_c                   18.9670(2)
_cell_measurement_temperature    153(2)
_cell_volume                     4416.35(6)
_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  0.0351
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19669
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    1.132
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'red orange'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.084
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     568
_refine_ls_number_reflns         10107
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0456
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0493P)²+2.5494P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1222
_reflns_number_gt                6918
_reflns_number_total             10107
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050690dsi20050624_063708_2.cif
_cod_data_source_block           complex4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        4416.34(6)
_cod_database_code               4309595
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.54938(2) 0.12857(2) 0.160590(19) 0.03517(12) Uani 1 1 d . . .
Cu2 Cu 0.60230(3) -0.02637(3) 0.40848(3) 0.03290(12) Uani 0.92 1 d P . .
Cu2A Cu 0.5754(6) -0.0137(5) 0.3555(7) 0.086(2) Uani 0.08 1 d PU . .
Cl1 Cl 0.59514(5) 0.08717(5) 0.27883(4) 0.03706(18) Uani 1 1 d U . .
Cl2 Cl 0.70766(4) 0.05880(5) 0.48414(4) 0.03247(17) Uani 1 1 d . . .
N1 N 0.47283(14) 0.27841(16) 0.24028(13) 0.0304(5) Uani 1 1 d . . .
H1A H 0.5082 0.2311 0.2504 0.037 Uiso 1 1 d R . .
N2 N 0.45213(16) 0.20215(17) 0.08670(13) 0.0331(6) Uani 1 1 d . . .
N3 N 0.57815(18) 0.10719(15) 0.06915(13) 0.0347(6) Uani 1 1 d . . .
N4 N 0.74441(16) 0.05290(15) 0.20237(13) 0.0302(5) Uani 1 1 d . . .
H4A H 0.7038 0.0575 0.2211 0.036 Uiso 1 1 d R . .
N5 N 0.74966(15) -0.07984(15) 0.35111(13) 0.0289(5) Uani 1 1 d . . .
H5B H 0.7261 -0.0341 0.3661 0.035 Uiso 1 1 d R . .
N6 N 0.59357(15) -0.15230(15) 0.36915(14) 0.0315(5) Uani 1 1 d . . .
N7 N 0.47785(15) -0.04606(16) 0.39215(13) 0.0300(5) Uani 1 1 d . . .
N8 N 0.48977(14) 0.15410(15) 0.39829(13) 0.0280(5) Uani 1 1 d . . .
H8B H 0.5347 0.1349 0.3889 0.034 Uiso 1 1 d R . .
C1 C 0.46552(18) 0.33277(19) 0.29465(17) 0.0307(6) Uani 1 1 d . . .
C2 C 0.40464(19) 0.3972(2) 0.25597(18) 0.0379(7) Uani 1 1 d . . .
H2A H 0.3870 0.4448 0.2797 0.046 Uiso 1 1 d R . .
C3 C 0.37504(19) 0.3806(2) 0.17681(18) 0.0402(8) Uani 1 1 d . . .
H3A H 0.3322 0.4142 0.1358 0.048 Uiso 1 1 d R . .
C4 C 0.41729(18) 0.3063(2) 0.16699(16) 0.0326(7) Uani 1 1 d . . .
C5 C 0.41004(19) 0.2696(2) 0.09549(17) 0.0363(7) Uani 1 1 d . . .
H5A H 0.3694 0.2972 0.0489 0.044 Uiso 1 1 d R . .
C6 C 0.4356(2) 0.1726(2) 0.01026(16) 0.0383(8) Uani 1 1 d . . .
C7 C 0.3565(2) 0.1862(2) -0.05357(18) 0.0496(9) Uani 1 1 d . . .
H7A H 0.3095 0.2153 -0.0472 0.060 Uiso 1 1 d R . .
C8 C 0.3457(3) 0.1558(3) -0.12613(19) 0.0601(11) Uani 1 1 d . . .
H8A H 0.2919 0.1650 -0.1705 0.072 Uiso 1 1 d R . .
C9 C 0.4115(3) 0.1124(2) -0.1360(2) 0.0594(11) Uani 1 1 d . . .
H9A H 0.4036 0.0939 -0.1869 0.071 Uiso 1 1 d R . .
C10 C 0.4885(3) 0.0958(2) -0.07319(17) 0.0484(9) Uani 1 1 d . . .
H10A H 0.5339 0.0635 -0.0796 0.058 Uiso 1 1 d R . .
C11 C 0.5015(2) 0.12527(19) 0.00091(17) 0.0380(7) Uani 1 1 d . . .
C12 C 0.6493(2) 0.0883(2) 0.06349(17) 0.0379(7) Uani 1 1 d . . .
H12A H 0.6484 0.0903 0.0126 0.046 Uiso 1 1 d R . .
C13 C 0.7293(2) 0.06444(19) 0.12568(17) 0.0353(7) Uani 1 1 d . . .
C14 C 0.8078(2) 0.0516(2) 0.1213(2) 0.0459(9) Uani 1 1 d . . .
H14A H 0.8173 0.0567 0.0750 0.055 Uiso 1 1 d R . .
C15 C 0.8704(2) 0.0322(2) 0.1955(2) 0.0419(8) Uani 1 1 d . . .
H15A H 0.9306 0.0200 0.2094 0.050 Uiso 1 1 d R . .
C16 C 0.8295(2) 0.03319(18) 0.24536(18) 0.0329(7) Uani 1 1 d . . .
C17 C 0.86369(19) 0.0116(2) 0.33088(18) 0.0348(7) Uani 1 1 d . . .
C18 C 0.82141(18) -0.07481(19) 0.33605(16) 0.0298(6) Uani 1 1 d . . .
C19 C 0.8386(2) -0.15863(19) 0.31709(17) 0.0348(7) Uani 1 1 d . . .
H19A H 0.8862 -0.1747 0.3048 0.042 Uiso 1 1 d R . .
C20 C 0.7748(2) -0.2145(2) 0.31920(18) 0.0387(7) Uani 1 1 d . . .
H20A H 0.7697 -0.2768 0.3080 0.046 Uiso 1 1 d R . .
C21 C 0.71925(19) -0.16515(18) 0.34076(16) 0.0307(6) Uani 1 1 d . . .
C22 C 0.6441(2) -0.19653(19) 0.34714(16) 0.0330(7) Uani 1 1 d . . .
H22A H 0.6290 -0.2574 0.3334 0.040 Uiso 1 1 d R . .
C23 C 0.51890(19) -0.19356(19) 0.37137(16) 0.0324(6) Uani 1 1 d . . .
C24 C 0.5034(2) -0.2851(2) 0.36255(19) 0.0428(8) Uani 1 1 d . . .
H24A H 0.5453 -0.3231 0.3562 0.051 Uiso 1 1 d R . .
C25 C 0.4290(2) -0.3205(2) 0.3633(2) 0.0467(8) Uani 1 1 d . . .
H25A H 0.4184 -0.3831 0.3564 0.056 Uiso 1 1 d R . .
C26 C 0.3693(2) -0.2661(2) 0.3732(2) 0.0516(9) Uani 1 1 d . . .
H26A H 0.3176 -0.2909 0.3741 0.062 Uiso 1 1 d R . .
C27 C 0.3840(2) -0.1764(2) 0.3832(2) 0.0451(8) Uani 1 1 d . . .
H27A H 0.3415 -0.1390 0.3893 0.054 Uiso 1 1 d R . .
C28 C 0.45895(19) -0.1386(2) 0.38311(16) 0.0330(7) Uani 1 1 d . . .
C29 C 0.42770(18) 0.0063(2) 0.40874(15) 0.0301(6) Uani 1 1 d . . .
H29A H 0.3827 -0.0208 0.4195 0.036 Uiso 1 1 d R . .
C30 C 0.43229(18) 0.09994(19) 0.41235(16) 0.0294(6) Uani 1 1 d . . .
C31 C 0.3753(2) 0.1552(2) 0.4249(2) 0.0461(8) Uani 1 1 d . . .
H31A H 0.3283 0.1363 0.4371 0.055 Uiso 1 1 d R . .
C32 C 0.3972(2) 0.2427(2) 0.4178(2) 0.0482(9) Uani 1 1 d . . .
H32A H 0.3682 0.2951 0.4233 0.058 Uiso 1 1 d R . .
C33 C 0.46905(18) 0.2407(2) 0.40139(16) 0.0306(6) Uani 1 1 d . . .
C34 C 0.51447(18) 0.31642(19) 0.38085(16) 0.0321(6) Uani 1 1 d . . .
C35 C 0.9623(2) -0.0026(3) 0.3643(2) 0.0545(9) Uani 1 1 d . . .
H35A H 0.9756 -0.0500 0.3372 0.082 Uiso 1 1 d R . .
H35B H 0.9898 0.0508 0.3587 0.082 Uiso 1 1 d R . .
H35C H 0.9832 -0.0174 0.4183 0.082 Uiso 1 1 d R . .
C36 C 0.8439(2) 0.0874(2) 0.37537(19) 0.0431(8) Uani 1 1 d . . .
H36A H 0.7824 0.0966 0.3546 0.065 Uiso 1 1 d R . .
H36B H 0.8650 0.0724 0.4293 0.065 Uiso 1 1 d R . .
H36C H 0.8716 0.1407 0.3697 0.065 Uiso 1 1 d R . .
C37 C 0.61023(18) 0.2951(2) 0.40220(17) 0.0358(7) Uani 1 1 d . . .
H37A H 0.6146 0.2435 0.3745 0.054 Uiso 1 1 d R . .
H37B H 0.6372 0.3445 0.3890 0.054 Uiso 1 1 d R . .
H37C H 0.6389 0.2842 0.4569 0.054 Uiso 1 1 d R . .
C38 C 0.5093(2) 0.3997(2) 0.42530(18) 0.0418(8) Uani 1 1 d . . .
H38A H 0.4496 0.4137 0.4121 0.063 Uiso 1 1 d R . .
H38B H 0.5383 0.3885 0.4799 0.063 Uiso 1 1 d R . .
H38C H 0.5366 0.4488 0.4120 0.063 Uiso 1 1 d R . .
O1A O 0.20074(15) 0.01211(19) 0.15306(14) 0.0575(7) Uani 1 1 d . . .
C2A C 0.2279(2) 0.0036(3) 0.0925(2) 0.0554(9) Uani 1 1 d . . .
H2AA H 0.1861 0.0303 0.0461 0.066 Uiso 1 1 d R . .
H2AB H 0.2334 -0.0579 0.0825 0.066 Uiso 1 1 d R . .
C3A C 0.3129(4) 0.0469(4) 0.1172(3) 0.100(2) Uani 1 1 d . . .
H3AA H 0.3067 0.1021 0.0903 0.120 Uiso 1 1 d R . .
H3AB H 0.3535 0.0104 0.1072 0.120 Uiso 1 1 d R . .
C4A C 0.3431(3) 0.0641(4) 0.2014(3) 0.0888(17) Uani 1 1 d . . .
H4AA H 0.3465 0.1264 0.2125 0.107 Uiso 1 1 d R . .
H4AB H 0.3992 0.0382 0.2296 0.107 Uiso 1 1 d R . .
C5A C 0.2764(3) 0.0222(4) 0.2221(2) 0.0832(16) Uani 1 1 d . . .
H5AA H 0.2965 -0.0348 0.2450 0.100 Uiso 1 1 d R . .
H5AB H 0.2649 0.0582 0.2585 0.100 Uiso 1 1 d R . .
O1B O 0.1693(2) 0.3087(2) 0.41627(16) 0.0864(10) Uani 1 1 d . A .
C2B C 0.1254(4) 0.2758(4) 0.3410(3) 0.1040(19) Uani 1 1 d . . .
H2BA H 0.1517 0.2971 0.3082 0.125 Uiso 1 1 d R A .
H2BB H 0.0660 0.2944 0.3201 0.125 Uiso 1 1 d R . .
C3B C 0.1309(7) 0.1693(7) 0.3483(5) 0.079(3) Uani 0.56 1 d P A 1
H3BA H 0.1771 0.1477 0.3362 0.095 Uiso 0.56 1 d PR A 1
H3BB H 0.0778 0.1418 0.3141 0.095 Uiso 0.56 1 d PR A 1
C4B C 0.1483(8) 0.1551(9) 0.4256(8) 0.074(3) Uani 0.56 1 d P A 1
H4BA H 0.1876 0.1061 0.4452 0.088 Uiso 0.56 1 d PR A 1
H4BB H 0.0959 0.1425 0.4315 0.088 Uiso 0.56 1 d PR A 1
C5B C 0.1902(3) 0.2385(3) 0.4674(3) 0.0750(13) Uani 1 1 d . . .
H5BA H 0.1707 0.2514 0.5071 0.090 Uiso 1 1 d R A .
H5BB H 0.2520 0.2319 0.4916 0.090 Uiso 1 1 d R . .
C3BA C 0.0743(8) 0.2019(8) 0.3463(6) 0.071(3) Uani 0.44 1 d P A .
H3BC H 0.0792 0.1528 0.3161 0.086 Uiso 0.44 1 d PR B 2
H3BD H 0.0143 0.2170 0.3297 0.086 Uiso 0.44 1 d PR B 2
C4BA C 0.1174(9) 0.1815(13) 0.4354(10) 0.088(6) Uani 0.44 1 d P A 2
H4BC H 0.1359 0.1208 0.4437 0.105 Uiso 0.44 1 d PR A 2
H4BD H 0.0773 0.1915 0.4583 0.105 Uiso 0.44 1 d PR A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N2 Cu1 N3 84.80(10) . . ?
N2 Cu1 Cl1 137.03(8) . . ?
N3 Cu1 Cl1 138.08(8) . . ?
Cu2A Cu2 N7 81.5(5) . . ?
Cu2A Cu2 N6 82.4(5) . . ?
N7 Cu2 N6 83.89(10) . . ?
Cu2A Cu2 Cl2 119.2(5) . . ?
N7 Cu2 Cl2 134.70(7) . . ?
N6 Cu2 Cl2 135.14(7) . . ?
Cu2 Cu2A N7 72.3(5) . . ?
Cu2 Cu2A N6 71.6(5) . . ?
N7 Cu2A N6 79.9(3) . . ?
Cu2 Cu2A Cl1 134.7(7) . . ?
N7 Cu2A Cl1 136.7(5) . . ?
N6 Cu2A Cl1 134.7(4) . . ?
Cu2 Cu2A Cl2 43.7(5) . . ?
N7 Cu2A Cl2 105.2(4) . . ?
N6 Cu2A Cl2 105.1(4) . . ?
Cl1 Cu2A Cl2 91.1(3) . . ?
Cu1 Cl1 Cu2A 142.9(3) . . ?
Cu2 Cl2 Cu2A 17.18(18) . . ?
C1 N1 C4 109.9(2) . . ?
C1 N1 H1A 125.2 . . ?
C4 N1 H1A 124.9 . . ?
C5 N2 C6 119.4(3) . . ?
C5 N2 Cu1 133.3(2) . . ?
C6 N2 Cu1 107.2(2) . . ?
C12 N3 C11 119.9(3) . . ?
C12 N3 Cu1 132.7(2) . . ?
C11 N3 Cu1 107.2(2) . . ?
C16 N4 C13 110.2(2) . . ?
C16 N4 H4A 125.1 . . ?
C13 N4 H4A 124.7 . . ?
C18 N5 C21 109.8(2) . . ?
C18 N5 H5B 125.1 . . ?
C21 N5 H5B 125.1 . . ?
C22 N6 C23 120.2(2) . . ?
C22 N6 Cu2 130.6(2) . . ?
C23 N6 Cu2 109.20(18) . . ?
C22 N6 Cu2A 123.8(3) . . ?
C23 N6 Cu2A 110.4(3) . . ?
Cu2 N6 Cu2A 26.0(3) . . ?
C29 N7 C28 119.4(2) . . ?
C29 N7 Cu2 128.5(2) . . ?
C28 N7 Cu2 109.28(18) . . ?
C29 N7 Cu2A 128.8(3) . . ?
C28 N7 Cu2A 110.9(3) . . ?
Cu2 N7 Cu2A 26.1(3) . . ?
C33 N8 C30 110.2(2) . . ?
C33 N8 H8B 124.9 . . ?
C30 N8 H8B 124.9 . . ?
N1 C1 C2 107.6(3) . . ?
N1 C1 C34 122.5(2) . . ?
C2 C1 C34 129.8(3) . . ?
C1 C2 C3 107.5(3) . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 H2A 126.6 . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 H3A 125.4 . . ?
C2 C3 H3A 126.2 . . ?
N1 C4 C3 106.6(3) . . ?
N1 C4 C5 126.5(3) . . ?
C3 C4 C5 126.8(3) . . ?
N2 C5 C4 126.5(3) . . ?
N2 C5 H5A 116.5 . . ?
C4 C5 H5A 117.0 . . ?
C11 C6 C7 119.7(3) . . ?
C11 C6 N2 117.2(3) . . ?
C7 C6 N2 123.0(3) . . ?
C8 C7 C6 119.5(4) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.4 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8A 118.7 . . ?
C7 C8 H8A 120.5 . . ?
C8 C9 C10 120.2(3) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 120.2 . . ?
C9 C10 C11 120.5(4) . . ?
C9 C10 H10A 120.3 . . ?
C11 C10 H10A 119.2 . . ?
C6 C11 C10 119.2(3) . . ?
C6 C11 N3 117.2(3) . . ?
C10 C11 N3 123.6(3) . . ?
N3 C12 C13 126.1(3) . . ?
N3 C12 H12A 116.9 . . ?
C13 C12 H12A 116.9 . . ?
N4 C13 C14 106.4(3) . . ?
N4 C13 C12 127.0(3) . . ?
C14 C13 C12 126.6(3) . . ?
C13 C14 C15 108.6(3) . . ?
C13 C14 H14A 125.2 . . ?
C15 C14 H14A 126.2 . . ?
C16 C15 C14 107.3(3) . . ?
C16 C15 H15A 126.2 . . ?
C14 C15 H15A 126.5 . . ?
N4 C16 C15 107.4(3) . . ?
N4 C16 C17 121.8(2) . . ?
C15 C16 C17 130.6(3) . . ?
C18 C17 C16 105.9(2) . . ?
C18 C17 C35 108.5(3) . . ?
C16 C17 C35 109.8(3) . . ?
C18 C17 C36 112.8(2) . . ?
C16 C17 C36 110.7(3) . . ?
C35 C17 C36 109.0(3) . . ?
N5 C18 C19 107.9(3) . . ?
N5 C18 C17 123.4(2) . . ?
C19 C18 C17 128.1(3) . . ?
C18 C19 C20 107.4(3) . . ?
C18 C19 H19A 125.8 . . ?
C20 C19 H19A 126.8 . . ?
C19 C20 C21 108.4(3) . . ?
C19 C20 H20A 126.1 . . ?
C21 C20 H20A 125.5 . . ?
N5 C21 C20 106.6(3) . . ?
N5 C21 C22 127.1(3) . . ?
C20 C21 C22 126.3(3) . . ?
N6 C22 C21 127.0(3) . . ?
N6 C22 H22A 116.5 . . ?
C21 C22 H22A 116.5 . . ?
C28 C23 C24 119.3(3) . . ?
C28 C23 N6 117.2(3) . . ?
C24 C23 N6 123.4(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 119.4 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.1 . . ?
C27 C26 C25 120.3(3) . . ?
C27 C26 H26A 119.7 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 121.1(3) . . ?
C26 C27 H27A 119.5 . . ?
C28 C27 H27A 119.4 . . ?
C27 C28 C23 118.7(3) . . ?
C27 C28 N7 124.1(3) . . ?
C23 C28 N7 117.2(3) . . ?
N7 C29 C30 126.5(3) . . ?
N7 C29 H29A 116.9 . . ?
C30 C29 H29A 116.6 . . ?
C31 C30 N8 106.2(3) . . ?
C31 C30 C29 125.9(3) . . ?
N8 C30 C29 127.7(3) . . ?
C30 C31 C32 108.8(3) . . ?
C30 C31 H31A 125.2 . . ?
C32 C31 H31A 125.9 . . ?
C33 C32 C31 107.3(3) . . ?
C33 C32 H32A 125.7 . . ?
C31 C32 H32A 126.9 . . ?
N8 C33 C32 107.4(3) . . ?
N8 C33 C34 123.0(2) . . ?
C32 C33 C34 129.2(3) . . ?
C1 C34 C33 106.9(2) . . ?
C1 C34 C37 111.4(2) . . ?
C33 C34 C37 111.6(2) . . ?
C1 C34 C38 109.2(2) . . ?
C33 C34 C38 109.0(2) . . ?
C37 C34 C38 108.7(2) . . ?
C17 C35 H35A 109.8 . . ?
C17 C35 H35B 109.4 . . ?
H35A C35 H35B 109.5 . . ?
C17 C35 H35C 109.2 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C17 C36 H36A 109.2 . . ?
C17 C36 H36B 109.8 . . ?
H36A C36 H36B 109.5 . . ?
C17 C36 H36C 109.4 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.8 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.1 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C34 C38 H38A 109.3 . . ?
C34 C38 H38B 109.1 . . ?
H38A C38 H38B 109.5 . . ?
C34 C38 H38C 110.1 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C2A O1A C5A 106.7(3) . . ?
O1A C2A C3A 108.0(3) . . ?
O1A C2A H2AA 110.0 . . ?
C3A C2A H2AA 111.1 . . ?
O1A C2A H2AB 109.9 . . ?
C3A C2A H2AB 109.2 . . ?
H2AA C2A H2AB 108.6 . . ?
C2A C3A C4A 106.0(3) . . ?
C2A C3A H3AA 109.8 . . ?
C4A C3A H3AA 109.5 . . ?
C2A C3A H3AB 111.8 . . ?
C4A C3A H3AB 111.0 . . ?
H3AA C3A H3AB 108.8 . . ?
C5A C4A C3A 104.4(4) . . ?
C5A C4A H4AA 110.1 . . ?
C3A C4A H4AA 111.7 . . ?
C5A C4A H4AB 111.5 . . ?
C3A C4A H4AB 110.3 . . ?
H4AA C4A H4AB 108.7 . . ?
O1A C5A C4A 107.5(3) . . ?
O1A C5A H5AA 109.9 . . ?
C4A C5A H5AA 109.6 . . ?
O1A C5A H5AB 110.5 . . ?
C4A C5A H5AB 110.7 . . ?
H5AA C5A H5AB 108.7 . . ?
C5B O1B C2B 108.5(4) . . ?
O1B C2B C3BA 106.5(5) . . ?
O1B C2B C3B 106.2(5) . . ?
C3BA C2B C3B 40.4(5) . . ?
O1B C2B H2BA 110.4 . . ?
C3BA C2B H2BA 139.5 . . ?
C3B C2B H2BA 111.4 . . ?
O1B C2B H2BB 109.9 . . ?
C3BA C2B H2BB 72.3 . . ?
C3B C2B H2BB 110.0 . . ?
H2BA C2B H2BB 109.0 . . ?
C3BA C3B C4B 84.4(10) . . ?
C3BA C3B C2B 61.2(9) . . ?
C4B C3B C2B 103.0(8) . . ?
C3BA C3B H3BA 163.9 . . ?
C4B C3B H3BA 111.3 . . ?
C2B C3B H3BA 109.9 . . ?
C3BA C3B H3BB 66.2 . . ?
C4B C3B H3BB 112.2 . . ?
C2B C3B H3BB 111.6 . . ?
H3BA C3B H3BB 108.8 . . ?
C3BA C3B H3BC 58.4 . . ?
C4B C3B H3BC 114.1 . . ?
C2B C3B H3BC 102.6 . . ?
H3BA C3B H3BC 114.9 . . ?
H3BB C3B H3BC 9.2 . . ?
C3B C4B C5B 106.0(10) . . ?
C3B C4B C3BA 39.6(6) . . ?
C5B C4B C3BA 97.8(9) . . ?
C3B C4B H4BA 109.8 . . ?
C5B C4B H4BA 109.9 . . ?
C3BA C4B H4BA 145.0 . . ?
C3B C4B H4BB 110.6 . . ?
C5B C4B H4BB 111.3 . . ?
C3BA C4B H4BB 78.5 . . ?
H4BA C4B H4BB 109.2 . . ?
C3B C4B H4BC 131.1 . . ?
C5B C4B H4BC 122.2 . . ?
C3BA C4B H4BC 119.3 . . ?
H4BA C4B H4BC 62.8 . . ?
H4BB C4B H4BC 46.7 . . ?
O1B C5B C4BA 104.0(7) . . ?
O1B C5B C4B 110.3(6) . . ?
C4BA C5B C4B 29.3(7) . . ?
O1B C5B H5BA 109.0 . . ?
C4BA C5B H5BA 86.4 . . ?
C4B C5B H5BA 110.1 . . ?
O1B C5B H5BB 109.1 . . ?
C4BA C5B H5BB 136.5 . . ?
C4B C5B H5BB 110.4 . . ?
H5BA C5B H5BB 108.0 . . ?
C3B C3BA C2B 78.5(9) . . ?
C3B C3BA C4BA 82.0(11) . . ?
C2B C3BA C4BA 101.7(9) . . ?
C3B C3BA C4B 56.0(8) . . ?
C2B C3BA C4B 98.1(8) . . ?
C4BA C3BA C4B 26.3(7) . . ?
C3B C3BA H2BB 114.2 . . ?
C2B C3BA H2BB 38.5 . . ?
C4BA C3BA H2BB 119.2 . . ?
C4B C3BA H2BB 129.8 . . ?
C3B C3BA H3BB 52.3 . . ?
C2B C3BA H3BB 115.0 . . ?
C4BA C3BA H3BB 109.0 . . ?
C4B C3BA H3BB 87.6 . . ?
H2BB C3BA H3BB 127.6 . . ?
C3B C3BA H3BC 50.6 . . ?
C2B C3BA H3BC 110.5 . . ?
C4BA C3BA H3BC 112.0 . . ?
C4B C3BA H3BC 89.5 . . ?
H2BB C3BA H3BC 123.4 . . ?
H3BB C3BA H3BC 4.6 . . ?
C3B C3BA H3BD 159.8 . . ?
C2B C3BA H3BD 112.4 . . ?
C4BA C3BA H3BD 110.9 . . ?
C4B C3BA H3BD 134.2 . . ?
H2BB C3BA H3BD 74.0 . . ?
H3BB C3BA H3BD 107.7 . . ?
H3BC C3BA H3BD 109.2 . . ?
C5B C4BA C3BA 106.0(10) . . ?
C5B C4BA H4BB 154.6 . . ?
C3BA C4BA H4BB 93.7 . . ?
C5B C4BA H4BC 109.9 . . ?
C3BA C4BA H4BC 109.9 . . ?
H4BB C4BA H4BC 46.8 . . ?
C5B C4BA H4BD 111.4 . . ?
C3BA C4BA H4BD 110.9 . . ?
H4BB C4BA H4BD 74.8 . . ?
H4BC C4BA H4BD 108.7 . . ?
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 N2 2.000(2) . ?
Cu1 N3 2.013(2) . ?
Cu1 Cl1 2.1395(7) . ?
Cu2 Cu2A 0.935(12) . ?
Cu2 N7 2.024(2) . ?
Cu2 N6 2.024(2) . ?
Cu2 Cl2 2.1855(8) . ?
Cu2A N7 2.101(8) . ?
Cu2A N6 2.114(8) . ?
Cu2A Cl1 2.224(9) . ?
Cu2A Cl2 2.765(11) . ?
N1 C1 1.363(4) . ?
N1 C4 1.382(4) . ?
N1 H1A 0.9000 . ?
N2 C5 1.293(4) . ?
N2 C6 1.429(4) . ?
N3 C12 1.287(4) . ?
N3 C11 1.429(4) . ?
N4 C16 1.364(4) . ?
N4 C13 1.379(4) . ?
N4 H4A 0.8999 . ?
N5 C18 1.362(4) . ?
N5 C21 1.370(4) . ?
N5 H5B 0.9001 . ?
N6 C22 1.285(4) . ?
N6 C23 1.427(4) . ?
N7 C29 1.292(4) . ?
N7 C28 1.427(4) . ?
N8 C33 1.360(4) . ?
N8 C30 1.380(4) . ?
N8 H8B 0.9000 . ?
C1 C2 1.386(4) . ?
C1 C34 1.516(4) . ?
C2 C3 1.394(5) . ?
C2 H2A 0.9601 . ?
C3 C4 1.385(4) . ?
C3 H3A 0.9599 . ?
C4 C5 1.422(4) . ?
C5 H5A 0.9603 . ?
C6 C11 1.398(5) . ?
C6 C7 1.401(4) . ?
C7 C8 1.389(5) . ?
C7 H7A 0.9599 . ?
C8 C9 1.372(6) . ?
C8 H8A 0.9599 . ?
C9 C10 1.377(5) . ?
C9 H9A 0.9600 . ?
C10 C11 1.402(4) . ?
C10 H10A 0.9601 . ?
C12 C13 1.426(5) . ?
C12 H12A 0.9600 . ?
C13 C14 1.381(5) . ?
C14 C15 1.397(5) . ?
C14 H14A 0.9603 . ?
C15 C16 1.386(4) . ?
C15 H15A 0.9598 . ?
C16 C17 1.514(4) . ?
C17 C18 1.511(4) . ?
C17 C35 1.538(4) . ?
C17 C36 1.539(4) . ?
C18 C19 1.379(4) . ?
C19 C20 1.385(4) . ?
C19 H19A 0.9599 . ?
C20 C21 1.389(4) . ?
C20 H20A 0.9601 . ?
C21 C22 1.411(4) . ?
C22 H22A 0.9599 . ?
C23 C28 1.400(4) . ?
C23 C24 1.402(4) . ?
C24 C25 1.376(5) . ?
C24 H24A 0.9599 . ?
C25 C26 1.375(5) . ?
C25 H25A 0.9600 . ?
C26 C27 1.375(5) . ?
C26 H26A 0.9598 . ?
C27 C28 1.394(4) . ?
C27 H27A 0.9600 . ?
C29 C30 1.414(4) . ?
C29 H29A 0.9600 . ?
C30 C31 1.370(4) . ?
C31 C32 1.394(5) . ?
C31 H31A 0.9600 . ?
C32 C33 1.377(4) . ?
C32 H32A 0.9601 . ?
C33 C34 1.517(4) . ?
C34 C37 1.536(4) . ?
C34 C38 1.537(4) . ?
C35 H35A 0.9602 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9599 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9601 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9599 . ?
C37 H37C 0.9599 . ?
C38 H38A 0.9601 . ?
C38 H38B 0.9599 . ?
C38 H38C 0.9600 . ?
O1A C2A 1.409(4) . ?
O1A C5A 1.411(4) . ?
C2A C3A 1.471(6) . ?
C2A H2AA 0.9600 . ?
C2A H2AB 0.9600 . ?
C3A C4A 1.484(6) . ?
C3A H3AA 0.9600 . ?
C3A H3AB 0.9601 . ?
C4A C5A 1.483(6) . ?
C4A H4AA 0.9602 . ?
C4A H4AB 0.9599 . ?
C5A H5AA 0.9599 . ?
C5A H5AB 0.9599 . ?
O1B C5B 1.379(5) . ?
O1B C2B 1.399(5) . ?
C2B C3BA 1.441(11) . ?
C2B C3B 1.612(11) . ?
C2B H2BA 0.9600 . ?
C2B H2BB 0.9600 . ?
C3B C3BA 1.066(14) . ?
C3B C4B 1.386(16) . ?
C3B H3BA 0.9602 . ?
C3B H3BB 0.9598 . ?
C3B H3BC 0.8713 . ?
C4B C5B 1.500(14) . ?
C4B C3BA 1.664(18) . ?
C4B H4BA 0.9600 . ?
C4B H4BB 0.9600 . ?
C4B H4BC 0.7004 . ?
C5B C4BA 1.418(17) . ?
C5B H5BA 0.9601 . ?
C5B H5BB 0.9600 . ?
C3BA C4BA 1.567(19) . ?
C3BA H2BB 1.4694 . ?
C3BA H3BB 1.1096 . ?
C3BA H3BC 0.9601 . ?
C3BA H3BD 0.9599 . ?
C4BA H4BB 0.6798 . ?
C4BA H4BC 0.9600 . ?
C4BA H4BD 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 H4A Cl1 0.90 2.54 3.439(3) 174 .
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
N6 Cu2 Cu2A N7 84.92(13) . . . . ?
Cl2 Cu2 Cu2A N7 -137.0(2) . . . . ?
N7 Cu2 Cu2A N6 -84.92(13) . . . . ?
Cl2 Cu2 Cu2A N6 138.1(2) . . . . ?
N7 Cu2 Cu2A Cl1 139.5(8) . . . . ?
N6 Cu2 Cu2A Cl1 -135.6(8) . . . . ?
Cl2 Cu2 Cu2A Cl1 2.5(10) . . . . ?
N7 Cu2 Cu2A Cl2 137.0(2) . . . . ?
N6 Cu2 Cu2A Cl2 -138.1(2) . . . . ?
N2 Cu1 Cl1 Cu2A 83.1(4) . . . . ?
N3 Cu1 Cl1 Cu2A -92.3(4) . . . . ?
Cu2 Cu2A Cl1 Cu1 177.2(6) . . . . ?
N7 Cu2A Cl1 Cu1 -67.4(8) . . . . ?
N6 Cu2A Cl1 Cu1 66.3(8) . . . . ?
Cl2 Cu2A Cl1 Cu1 178.88(12) . . . . ?
N7 Cu2 Cl2 Cu2A -108.4(6) . . . . ?
N6 Cu2 Cl2 Cu2A 110.2(6) . . . . ?
N7 Cu2A Cl2 Cu2 42.3(4) . . . . ?
N6 Cu2A Cl2 Cu2 -41.0(4) . . . . ?
Cl1 Cu2A Cl2 Cu2 -178.2(7) . . . . ?
N3 Cu1 N2 C5 -152.5(3) . . . . ?
Cl1 Cu1 N2 C5 30.6(3) . . . . ?
N3 Cu1 N2 C6 22.07(18) . . . . ?
Cl1 Cu1 N2 C6 -154.84(14) . . . . ?
N2 Cu1 N3 C12 153.5(3) . . . . ?
Cl1 Cu1 N3 C12 -29.6(3) . . . . ?
N2 Cu1 N3 C11 -20.79(18) . . . . ?
Cl1 Cu1 N3 C11 156.05(14) . . . . ?
Cu2A Cu2 N6 C22 85.2(5) . . . . ?
N7 Cu2 N6 C22 167.4(3) . . . . ?
Cl2 Cu2 N6 C22 -39.0(3) . . . . ?
Cu2A Cu2 N6 C23 -97.5(5) . . . . ?
N7 Cu2 N6 C23 -15.20(18) . . . . ?
Cl2 Cu2 N6 C23 138.36(15) . . . . ?
N7 Cu2 N6 Cu2A 82.3(5) . . . . ?
Cl2 Cu2 N6 Cu2A -124.2(5) . . . . ?
Cu2 Cu2A N6 C22 -114.4(5) . . . . ?
N7 Cu2A N6 C22 171.0(3) . . . . ?
Cl1 Cu2A N6 C22 21.3(9) . . . . ?
Cl2 Cu2A N6 C22 -85.8(4) . . . . ?
Cu2 Cu2A N6 C23 92.1(5) . . . . ?
N7 Cu2A N6 C23 17.5(4) . . . . ?
Cl1 Cu2A N6 C23 -132.3(6) . . . . ?
Cl2 Cu2A N6 C23 120.6(3) . . . . ?
N7 Cu2A N6 Cu2 -74.6(4) . . . . ?
Cl1 Cu2A N6 Cu2 135.6(10) . . . . ?
Cl2 Cu2A N6 Cu2 28.5(3) . . . . ?
Cu2A Cu2 N7 C29 -101.3(6) . . . . ?
N6 Cu2 N7 C29 175.6(3) . . . . ?
Cl2 Cu2 N7 C29 21.8(3) . . . . ?
Cu2A Cu2 N7 C28 98.2(5) . . . . ?
N6 Cu2 N7 C28 15.10(18) . . . . ?
Cl2 Cu2 N7 C28 -138.68(15) . . . . ?
N6 Cu2 N7 Cu2A -83.1(5) . . . . ?
Cl2 Cu2 N7 Cu2A 123.1(5) . . . . ?
Cu2 Cu2A N7 C29 100.1(5) . . . . ?
N6 Cu2A N7 C29 173.9(3) . . . . ?
Cl1 Cu2A N7 C29 -37.6(10) . . . . ?
Cl2 Cu2A N7 C29 70.9(5) . . . . ?
Cu2 Cu2A N7 C28 -91.5(5) . . . . ?
N6 Cu2A N7 C28 -17.7(4) . . . . ?
Cl1 Cu2A N7 C28 130.9(6) . . . . ?
Cl2 Cu2A N7 C28 -120.7(3) . . . . ?
N6 Cu2A N7 Cu2 73.8(5) . . . . ?
Cl1 Cu2A N7 Cu2 -137.7(11) . . . . ?
Cl2 Cu2A N7 Cu2 -29.2(3) . . . . ?
C4 N1 C1 C2 -0.3(3) . . . . ?
C4 N1 C1 C34 176.5(2) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
C34 C1 C2 C3 -176.4(3) . . . . ?
C1 C2 C3 C4 0.2(3) . . . . ?
C1 N1 C4 C3 0.5(3) . . . . ?
C1 N1 C4 C5 176.1(3) . . . . ?
C2 C3 C4 N1 -0.4(3) . . . . ?
C2 C3 C4 C5 -176.0(3) . . . . ?
C6 N2 C5 C4 178.6(3) . . . . ?
Cu1 N2 C5 C4 -7.3(5) . . . . ?
N1 C4 C5 N2 2.4(5) . . . . ?
C3 C4 C5 N2 177.2(3) . . . . ?
C5 N2 C6 C11 155.8(3) . . . . ?
Cu1 N2 C6 C11 -19.7(3) . . . . ?
C5 N2 C6 C7 -26.6(4) . . . . ?
Cu1 N2 C6 C7 157.9(2) . . . . ?
C11 C6 C7 C8 -2.8(5) . . . . ?
N2 C6 C7 C8 179.7(3) . . . . ?
C6 C7 C8 C9 0.2(5) . . . . ?
C7 C8 C9 C10 2.1(5) . . . . ?
C8 C9 C10 C11 -1.8(5) . . . . ?
C7 C6 C11 C10 3.0(4) . . . . ?
N2 C6 C11 C10 -179.3(3) . . . . ?
C7 C6 C11 N3 -175.0(3) . . . . ?
N2 C6 C11 N3 2.7(4) . . . . ?
C9 C10 C11 C6 -0.7(5) . . . . ?
C9 C10 C11 N3 177.1(3) . . . . ?
C12 N3 C11 C6 -159.5(3) . . . . ?
Cu1 N3 C11 C6 15.7(3) . . . . ?
C12 N3 C11 C10 22.5(4) . . . . ?
Cu1 N3 C11 C10 -162.2(2) . . . . ?
C11 N3 C12 C13 -176.6(3) . . . . ?
Cu1 N3 C12 C13 9.7(5) . . . . ?
C16 N4 C13 C14 -0.1(3) . . . . ?
C16 N4 C13 C12 -178.0(3) . . . . ?
N3 C12 C13 N4 3.5(5) . . . . ?
N3 C12 C13 C14 -173.9(3) . . . . ?
N4 C13 C14 C15 0.0(3) . . . . ?
C12 C13 C14 C15 177.9(3) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C13 N4 C16 C15 0.1(3) . . . . ?
C13 N4 C16 C17 -176.2(2) . . . . ?
C14 C15 C16 N4 -0.1(3) . . . . ?
C14 C15 C16 C17 175.8(3) . . . . ?
N4 C16 C17 C18 66.1(3) . . . . ?
C15 C16 C17 C18 -109.3(3) . . . . ?
N4 C16 C17 C35 -176.9(3) . . . . ?
C15 C16 C17 C35 7.6(4) . . . . ?
N4 C16 C17 C36 -56.5(4) . . . . ?
C15 C16 C17 C36 128.0(3) . . . . ?
C21 N5 C18 C19 -1.1(3) . . . . ?
C21 N5 C18 C17 171.0(3) . . . . ?
C16 C17 C18 N5 -97.7(3) . . . . ?
C35 C17 C18 N5 144.5(3) . . . . ?
C36 C17 C18 N5 23.6(4) . . . . ?
C16 C17 C18 C19 72.8(4) . . . . ?
C35 C17 C18 C19 -45.0(4) . . . . ?
C36 C17 C18 C19 -165.9(3) . . . . ?
N5 C18 C19 C20 1.3(3) . . . . ?
C17 C18 C19 C20 -170.4(3) . . . . ?
C18 C19 C20 C21 -1.0(4) . . . . ?
C18 N5 C21 C20 0.5(3) . . . . ?
C18 N5 C21 C22 -176.8(3) . . . . ?
C19 C20 C21 N5 0.3(3) . . . . ?
C19 C20 C21 C22 177.7(3) . . . . ?
C23 N6 C22 C21 179.0(3) . . . . ?
Cu2 N6 C22 C21 -3.8(5) . . . . ?
Cu2A N6 C22 C21 27.9(6) . . . . ?
N5 C21 C22 N6 -5.3(5) . . . . ?
C20 C21 C22 N6 177.8(3) . . . . ?
C22 N6 C23 C28 -169.5(3) . . . . ?
Cu2 N6 C23 C28 12.8(3) . . . . ?
Cu2A N6 C23 C28 -14.8(5) . . . . ?
C22 N6 C23 C24 10.6(4) . . . . ?
Cu2 N6 C23 C24 -167.1(2) . . . . ?
Cu2A N6 C23 C24 165.2(4) . . . . ?
C28 C23 C24 C25 1.8(5) . . . . ?
N6 C23 C24 C25 -178.3(3) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C27 -0.6(6) . . . . ?
C25 C26 C27 C28 0.3(6) . . . . ?
C26 C27 C28 C23 1.0(5) . . . . ?
C26 C27 C28 N7 179.2(3) . . . . ?
C24 C23 C28 C27 -2.0(4) . . . . ?
N6 C23 C28 C27 178.1(3) . . . . ?
C24 C23 C28 N7 179.7(3) . . . . ?
N6 C23 C28 N7 -0.2(4) . . . . ?
C29 N7 C28 C27 6.8(4) . . . . ?
Cu2 N7 C28 C27 169.3(3) . . . . ?
Cu2A N7 C28 C27 -162.9(4) . . . . ?
C29 N7 C28 C23 -175.0(3) . . . . ?
Cu2 N7 C28 C23 -12.5(3) . . . . ?
Cu2A N7 C28 C23 15.3(5) . . . . ?
C28 N7 C29 C30 -173.5(3) . . . . ?
Cu2 N7 C29 C30 27.7(4) . . . . ?
Cu2A N7 C29 C30 -5.9(6) . . . . ?
C33 N8 C30 C31 -0.4(3) . . . . ?
C33 N8 C30 C29 175.0(3) . . . . ?
N7 C29 C30 C31 175.3(3) . . . . ?
N7 C29 C30 N8 0.8(5) . . . . ?
N8 C30 C31 C32 0.6(4) . . . . ?
C29 C30 C31 C32 -174.9(3) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C30 N8 C33 C32 0.1(3) . . . . ?
C30 N8 C33 C34 -173.9(2) . . . . ?
C31 C32 C33 N8 0.3(4) . . . . ?
C31 C32 C33 C34 173.8(3) . . . . ?
N1 C1 C34 C33 -75.7(3) . . . . ?
C2 C1 C34 C33 100.4(3) . . . . ?
N1 C1 C34 C37 46.5(4) . . . . ?
C2 C1 C34 C37 -137.4(3) . . . . ?
N1 C1 C34 C38 166.6(3) . . . . ?
C2 C1 C34 C38 -17.3(4) . . . . ?
N8 C33 C34 C1 89.1(3) . . . . ?
C32 C33 C34 C1 -83.5(4) . . . . ?
N8 C33 C34 C37 -33.0(4) . . . . ?
C32 C33 C34 C37 154.5(3) . . . . ?
N8 C33 C34 C38 -153.1(3) . . . . ?
C32 C33 C34 C38 34.3(4) . . . . ?
C5A O1A C2A C3A -24.9(5) . . . . ?
O1A C2A C3A C4A 11.9(6) . . . . ?
C2A C3A C4A C5A 4.9(6) . . . . ?
C2A O1A C5A C4A 28.2(5) . . . . ?
C3A C4A C5A O1A -20.1(6) . . . . ?
C5B O1B C2B C3BA 34.7(9) . . . . ?
C5B O1B C2B C3B -7.4(7) . . . . ?
O1B C2B C3B C3BA 96.6(9) . . . . ?
O1B C2B C3B C4B 20.6(10) . . . . ?
C3BA C2B C3B C4B -76.1(10) . . . . ?
C3BA C3B C4B C5B -82.8(11) . . . . ?
C2B C3B C4B C5B -24.1(10) . . . . ?
C2B C3B C4B C3BA 58.7(9) . . . . ?
C2B O1B C5B C4BA -37.6(9) . . . . ?
C2B O1B C5B C4B -7.6(7) . . . . ?
C3B C4B C5B O1B 21.8(10) . . . . ?
C3BA C4B C5B O1B -17.8(8) . . . . ?
C3B C4B C5B C4BA 104(2) . . . . ?
C3BA C4B C5B C4BA 65(2) . . . . ?
C4B C3B C3BA C2B 108.1(7) . . . . ?
C4B C3B C3BA C4BA 4.4(12) . . . . ?
C2B C3B C3BA C4BA -103.7(9) . . . . ?
C2B C3B C3BA C4B -108.1(7) . . . . ?
O1B C2B C3BA C3B -95.8(9) . . . . ?
O1B C2B C3BA C4BA -16.5(12) . . . . ?
C3B C2B C3BA C4BA 79.2(11) . . . . ?
O1B C2B C3BA C4B -43.0(10) . . . . ?
C3B C2B C3BA C4B 52.7(8) . . . . ?
C5B C4B C3BA C3B 105.7(10) . . . . ?
C3B C4B C3BA C2B -70.1(9) . . . . ?
C5B C4B C3BA C2B 35.6(9) . . . . ?
C3B C4B C3BA C4BA -170(3) . . . . ?
C5B C4B C3BA C4BA -64(2) . . . . ?
O1B C5B C4BA C3BA 25.2(13) . . . . ?
C4B C5B C4BA C3BA -81(2) . . . . ?
C3B C3BA C4BA C5B 71.1(13) . . . . ?
C2B C3BA C4BA C5B -5.3(15) . . . . ?
C4B C3BA C4BA C5B 79.4(18) . . . . ?
