#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/82/2228228.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_2228228
loop_
_publ_author_name
'Gupta, Sushil K.'
'Anjana, Chanda'
'Butcher, Ray J.'
'Sen, Neha'
_publ_section_title
;
 Dichlorido[μ-10,21-dimethyl-2,7,13,18-tetraphenyl-3,6,14,17-tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8,10,12(24),13,17,19,21-decaene-23,24-diolato]dicopper(II)
 ethanol hemisolvate dihydrate
;
_journal_coeditor_code           BT5381
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1531
_journal_page_last               m1532
_journal_paper_doi               10.1107/S1600536810042248
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac
'[Cu2 (C46 H38 N4 O2) Cl2], 0.5C2 H6 O, 2H2 O'
_chemical_formula_moiety
'C46 H38 Cl2 Cu2 N4 O2, 0.5(C2 H6 O), 2(H2 O)'
_chemical_formula_sum            'C47 H45 Cl2 Cu2 N4 O4.5'
_chemical_formula_weight         935.85
_chemical_name_systematic
;
Dichlorido[μ-10,21-dimethyl-2,7,13,18-tetraphenyl-3,6,14,17-
tetraazatricyclo[17.3.1.1^8,12^]tetracosa-1(23),2,6,8,10,12(24),13,17,19,21-
decaene-23,24-diolato]dicopper(II) ethanol hemisolvate dihydrate
;
_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                 103.964(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   15.1983(4)
_cell_length_b                   16.2680(5)
_cell_length_c                   19.3344(5)
_cell_measurement_reflns_used    6395
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      2.1
_cell_volume                     4639.1(2)
_computing_cell_refinement       'APEX2 and SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       'ω and φ scan'
_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  0.0536
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36333
_diffrn_reflns_theta_full        23.32
_diffrn_reflns_theta_max         23.32
_diffrn_reflns_theta_min         1.98
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.8132
_exptl_absorpt_correction_T_min  0.7379
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1932
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.342
_refine_ls_extinction_coef       0.0049(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         6669
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0438
_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)+(0.0717P)²+3.5141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1168
_refine_ls_wR_factor_ref         0.1365
_reflns_number_gt                4664
_reflns_number_total             6669
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bt5381.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2228228
_cod_database_fobs_code          2228228
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu Cu1 1.09084(3) 0.47211(2) 1.039422(19) 0.04010(11) Uani d . 1 . .
Cu Cu2 0.52512(3) 0.47246(3) 0.57491(2) 0.04566(12) Uani d . 1 . .
Cl Cl1 1.17520(9) 0.59912(7) 1.06780(7) 0.0984(4) Uani d . 1 . .
Cl Cl2 0.53483(9) 0.59915(7) 0.64348(7) 0.0943(4) Uani d . 1 . .
O O1 0.97493(14) 0.50362(14) 1.05664(11) 0.0473(6) Uani d . 1 . .
O O2 0.58164(14) 0.50367(15) 0.49873(11) 0.0519(7) Uani d . 1 . .
O O3 0.5295(5) 0.5394(8) 0.7957(6) 0.283(7) Uani d PD 0.50 . .
H H4 0.5485 0.5341 0.8389 0.425 Uiso calc PR 0.50 . .
O O1W 0.5206(3) 0.7508(3) 0.5223(2) 0.1308(15) Uani d D 1 . .
H H1W1 0.5577(17) 0.7868(13) 0.538(2) 0.196 Uiso d D 1 . .
H H1W2 0.526(3) 0.7165(15) 0.5540(15) 0.196 Uiso d D 1 . .
O O2W 0.6367(7) 0.4809(11) 0.9357(13) 0.370(13) Uani d PD 0.50 . .
H H2W1 0.6163 0.4422 0.9569 0.555 Uiso d PRD 0.50 . .
H H2W2 0.6163 0.4649 0.8861 0.555 Uiso d PRD 0.50 . .
O O3W 0.5749(10) 0.3569(14) 1.0049(11) 0.443(12) Uani d PD 0.50 . .
H H3W1 0.5202 0.3669 0.9609 0.665 Uiso d PRD 0.50 . .
H H3W2 0.5644 0.3602 1.0442 0.665 Uiso d PRD 0.50 . .
N N1 1.12269(17) 0.41850(16) 1.13139(13) 0.0396(7) Uani d . 1 . .
N N2 1.16146(18) 0.39153(17) 1.00425(13) 0.0458(8) Uani d . 1 . .
N N3 0.63697(17) 0.41998(16) 0.62346(13) 0.0435(7) Uani d . 1 . .
N N4 0.46031(18) 0.39075(18) 0.61374(15) 0.0554(9) Uani d . 1 . .
C C1 1.04385(19) 0.48096(18) 0.88252(15) 0.0341(8) Uani d . 1 . .
C C2 1.1145(2) 0.42521(19) 0.87872(15) 0.0369(8) Uani d . 1 . .
C C3 1.1337(2) 0.4126(2) 0.81264(16) 0.0443(9) Uani d . 1 . .
H H3 1.1805 0.3768 0.8101 0.053 Uiso calc R 1 . .
C C4 1.0874(2) 0.4498(2) 0.75130(16) 0.0446(9) Uani d . 1 . .
C C5 1.0176(2) 0.50157(19) 0.75585(16) 0.0392(8) Uani d . 1 . .
H H5 0.9847 0.5265 0.7143 0.047 Uiso calc R 1 . .
C C6 0.99364(19) 0.51866(18) 0.81944(15) 0.0350(8) Uani d . 1 . .
C C7 0.9157(2) 0.57477(18) 0.81663(15) 0.0362(8) Uani d . 1 . .
C C8 0.8847(2) 0.62559(19) 0.75101(15) 0.0400(9) Uani d . 1 . .
C C9 0.9455(3) 0.6785(2) 0.73011(16) 0.0494(10) Uani d . 1 . .
H H9 1.0064 0.6783 0.7543 0.059 Uiso calc R 1 . .
C C10 0.9154(3) 0.7317(2) 0.67306(19) 0.0651(12) Uani d . 1 . .
H H10 0.9557 0.7680 0.6599 0.078 Uiso calc R 1 . .
C C11 0.8266(3) 0.7308(2) 0.63641(19) 0.0720(13) Uani d . 1 . .
H H11 0.8068 0.7667 0.5984 0.086 Uiso calc R 1 . .
C C12 0.7674(3) 0.6784(3) 0.65477(19) 0.0695(13) Uani d . 1 . .
H H12 0.7073 0.6778 0.6288 0.083 Uiso calc R 1 . .
C C13 0.7953(2) 0.6251(2) 0.71241(17) 0.0513(10) Uani d . 1 . .
H H13 0.7540 0.5893 0.7248 0.062 Uiso calc R 1 . .
C C14 1.2011(2) 0.3657(2) 1.13193(18) 0.0608(11) Uani d . 1 . .
H H14A 1.2563 0.3972 1.1486 0.073 Uiso calc R 1 . .
H H14B 1.2020 0.3207 1.1650 0.073 Uiso calc R 1 . .
C C15 1.1991(3) 0.3324(3) 1.06185(18) 0.0741(13) Uani d . 1 . .
H H15A 1.1627 0.2828 1.0546 0.089 Uiso calc R 1 . .
H H15B 1.2602 0.3177 1.0596 0.089 Uiso calc R 1 . .
C C16 1.1640(2) 0.3759(2) 0.93993(16) 0.0393(8) Uani d . 1 . .
C C17 1.2154(2) 0.3023(2) 0.92484(16) 0.0430(9) Uani d . 1 . .
C C18 1.1723(3) 0.2301(2) 0.90520(18) 0.0561(10) Uani d . 1 . .
H H18 1.1095 0.2274 0.8970 0.067 Uiso calc R 1 . .
C C19 1.2206(3) 0.1607(3) 0.8974(2) 0.0750(13) Uani d . 1 . .
H H19 1.1905 0.1112 0.8847 0.090 Uiso calc R 1 . .
C C20 1.3116(3) 0.1643(3) 0.9080(2) 0.0838(14) Uani d . 1 . .
H H20 1.3441 0.1172 0.9029 0.101 Uiso calc R 1 . .
C C21 1.3553(3) 0.2362(3) 0.9260(2) 0.0807(14) Uani d . 1 . .
H H21 1.4179 0.2387 0.9323 0.097 Uiso calc R 1 . .
C C22 1.3082(2) 0.3061(3) 0.93507(19) 0.0614(11) Uani d . 1 . .
H H22 1.3388 0.3554 0.9480 0.074 Uiso calc R 1 . .
C C23 1.1097(3) 0.4335(3) 0.68094(18) 0.0719(12) Uani d . 1 . .
H H23A 1.1262 0.3769 0.6785 0.108 Uiso calc R 1 . .
H H23B 1.1593 0.4679 0.6764 0.108 Uiso calc R 1 . .
H H23C 1.0576 0.4455 0.6430 0.108 Uiso calc R 1 . .
C C24 0.6667(2) 0.52384(19) 0.50571(15) 0.0368(8) Uani d . 1 . .
C C25 0.3096(2) 0.41742(19) 0.54154(15) 0.0372(8) Uani d . 1 . .
C C26 0.2183(2) 0.39777(19) 0.53150(16) 0.0412(9) Uani d . 1 A .
H H26 0.2023 0.3592 0.5618 0.049 Uiso calc R 1 . .
C C27 0.1505(2) 0.4319(2) 0.47948(16) 0.0396(8) Uani d . 1 . .
C C28 0.1757(2) 0.48855(19) 0.43462(16) 0.0387(8) Uani d . 1 . .
H H28 0.1305 0.5125 0.3992 0.046 Uiso calc R 1 . .
C C29 0.7350(2) 0.48847(18) 0.56032(15) 0.0356(8) Uani d . 1 . .
C C30 0.7164(2) 0.42868(19) 0.61303(15) 0.0382(8) Uani d . 1 A .
C C31 0.7943(2) 0.37859(19) 0.65308(17) 0.0424(9) Uani d . 1 . .
C C32 0.8411(2) 0.3293(2) 0.61612(19) 0.0515(10) Uani d . 1 A .
H H32 0.8268 0.3307 0.5666 0.062 Uiso calc R 1 . .
C C33 0.9089(3) 0.2780(2) 0.6522(2) 0.0712(13) Uani d . 1 . .
H H33 0.9389 0.2439 0.6268 0.085 Uiso calc R 1 A .
C C34 0.9321(3) 0.2768(3) 0.7248(3) 0.0818(15) Uani d . 1 A .
H H34 0.9781 0.2422 0.7489 0.098 Uiso calc R 1 . .
C C35 0.8880(3) 0.3265(3) 0.7621(2) 0.0721(13) Uani d . 1 . .
H H35 0.9044 0.3260 0.8117 0.087 Uiso calc R 1 A .
C C36 0.8191(2) 0.3776(2) 0.72694(18) 0.0533(10) Uani d . 1 A .
H H36 0.7893 0.4113 0.7528 0.064 Uiso calc R 1 . .
C C37 0.6168(3) 0.3678(4) 0.6819(3) 0.0512(14) Uani d PD 0.680(5) A 1
H H37A 0.6141 0.4017 0.7226 0.061 Uiso calc PR 0.680(5) A 1
H H37B 0.6638 0.3269 0.6970 0.061 Uiso calc PR 0.680(5) A 1
C C38 0.5260(3) 0.3264(4) 0.6524(3) 0.0598(17) Uani d PD 0.680(5) A 1
H H38A 0.5325 0.2828 0.6198 0.072 Uiso calc PR 0.680(5) A 1
H H38B 0.5037 0.3026 0.6909 0.072 Uiso calc PR 0.680(5) A 1
C C37' 0.6112(7) 0.3476(9) 0.6580(6) 0.0512(14) Uani d PD 0.320(5) A 2
H H37C 0.6584 0.3347 0.7001 0.061 Uiso calc PR 0.320(5) A 2
H H37D 0.6047 0.3011 0.6257 0.061 Uiso calc PR 0.320(5) A 2
C C38' 0.5228(7) 0.3623(8) 0.6789(7) 0.0598(17) Uani d PD 0.320(5) A 2
H H38C 0.5010 0.3119 0.6958 0.072 Uiso calc PR 0.320(5) A 2
H H38D 0.5303 0.4036 0.7161 0.072 Uiso calc PR 0.320(5) A 2
C C39 0.3754(2) 0.3723(2) 0.59562(17) 0.0444(9) Uani d . 1 A .
C C40 0.3429(2) 0.2996(2) 0.62927(18) 0.0482(9) Uani d . 1 . .
C C41 0.3327(3) 0.2247(2) 0.5969(2) 0.0681(12) Uani d . 1 A .
H H41 0.3441 0.2184 0.5520 0.082 Uiso calc R 1 . .
C C42 0.3054(3) 0.1576(3) 0.6310(3) 0.0912(17) Uani d . 1 . .
H H42 0.3008 0.1059 0.6098 0.109 Uiso calc R 1 A .
C C43 0.2855(3) 0.1676(3) 0.6957(3) 0.0975(16) Uani d . 1 A .
H H43 0.2652 0.1230 0.7176 0.117 Uiso calc R 1 . .
C C44 0.2948(3) 0.2402(3) 0.7275(2) 0.0872(15) Uani d . 1 . .
H H44 0.2820 0.2458 0.7719 0.105 Uiso calc R 1 A .
C C45 0.3234(2) 0.3077(3) 0.6954(2) 0.0652(12) Uani d . 1 A .
H H45 0.3296 0.3585 0.7181 0.078 Uiso calc R 1 . .
C C46 0.0538(2) 0.4050(2) 0.46937(19) 0.0549(10) Uani d . 1 A .
H H46A 0.0382 0.4044 0.5146 0.082 Uiso calc R 1 . .
H H46B 0.0465 0.3509 0.4490 0.082 Uiso calc R 1 . .
H H46C 0.0147 0.4426 0.4380 0.082 Uiso calc R 1 . .
C C47 0.3985(7) 0.4819(7) 0.8194(8) 0.250(11) Uani d PD 0.50 . .
H H47A 0.3347 0.4744 0.7997 0.375 Uiso calc PR 0.50 . .
H H47B 0.4088 0.4974 0.8686 0.375 Uiso calc PR 0.50 . .
H H47C 0.4298 0.4314 0.8157 0.375 Uiso calc PR 0.50 . .
C C48 0.4334(9) 0.5483(9) 0.7789(9) 0.292(9) Uani d PD 0.50 . .
H H48A 0.4084 0.5420 0.7280 0.350 Uiso calc PR 0.50 . .
H H48B 0.4167 0.6021 0.7932 0.350 Uiso calc PR 0.50 . .
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 Cu1 O1 . 3_767 90.16(10) ?
N2 Cu1 N1 . . 88.88(11) ?
O1 Cu1 N1 3_767 . 159.32(11) ?
N2 Cu1 O1 . . 148.23(11) ?
O1 Cu1 O1 3_767 . 80.20(10) ?
N1 Cu1 O1 . . 89.86(10) ?
N2 Cu1 Cl1 . . 110.60(9) ?
O1 Cu1 Cl1 3_767 . 99.59(8) ?
N1 Cu1 Cl1 . . 100.07(8) ?
O1 Cu1 Cl1 . . 100.87(8) ?
N2 Cu1 Cu1 . 3_767 124.02(7) ?
O1 Cu1 Cu1 3_767 3_767 40.26(7) ?
N1 Cu1 Cu1 . 3_767 127.43(8) ?
O1 Cu1 Cu1 . 3_767 39.93(6) ?
Cl1 Cu1 Cu1 . 3_767 103.43(4) ?
N4 Cu2 O2 . 3_666 90.49(10) ?
N4 Cu2 N3 . . 88.75(11) ?
O2 Cu2 N3 3_666 . 159.37(11) ?
N4 Cu2 O2 . . 147.45(12) ?
O2 Cu2 O2 3_666 . 80.47(10) ?
N3 Cu2 O2 . . 89.18(10) ?
N4 Cu2 Cl2 . . 110.11(10) ?
O2 Cu2 Cl2 3_666 . 99.31(8) ?
N3 Cu2 Cl2 . . 100.31(9) ?
O2 Cu2 Cl2 . . 102.22(8) ?
N4 Cu2 Cu2 . 3_666 124.09(8) ?
O2 Cu2 Cu2 3_666 3_666 40.49(7) ?
N3 Cu2 Cu2 . 3_666 126.88(8) ?
O2 Cu2 Cu2 . 3_666 39.97(6) ?
Cl2 Cu2 Cu2 . 3_666 104.16(4) ?
C1 O1 Cu1 3_767 3_767 131.06(19) ?
C1 O1 Cu1 3_767 . 127.82(18) ?
Cu1 O1 Cu1 3_767 . 99.80(10) ?
C24 O2 Cu2 . 3_666 131.45(19) ?
C24 O2 Cu2 . . 126.42(19) ?
Cu2 O2 Cu2 3_666 . 99.54(10) ?
C48 O3 H4 . . 109.5 ?
H1W1 O1W H1W2 . . 105(3) ?
H2W1 O2W H2W2 . . 102.3 ?
H3W1 O3W H3W2 . . 116.8 ?
C7 N1 C14 3_767 . 124.5(3) ?
C7 N1 Cu1 3_767 . 128.4(2) ?
C14 N1 Cu1 . . 107.0(2) ?
C16 N2 C15 . . 120.4(3) ?
C16 N2 Cu1 . . 129.1(2) ?
C15 N2 Cu1 . . 109.0(2) ?
C30 N3 C37' . . 122.1(5) ?
C30 N3 C37 . . 123.6(3) ?
C30 N3 Cu2 . . 128.9(2) ?
C37' N3 Cu2 . . 106.2(4) ?
C37 N3 Cu2 . . 107.4(2) ?
C39 N4 C38' . . 124.2(5) ?
C39 N4 C38 . . 118.2(3) ?
C39 N4 Cu2 . . 129.2(2) ?
C38' N4 Cu2 . . 105.7(5) ?
C38 N4 Cu2 . . 109.5(3) ?
O1 C1 C6 3_767 . 120.4(3) ?
O1 C1 C2 3_767 . 120.2(2) ?
C6 C1 C2 . . 119.3(3) ?
C3 C2 C1 . . 118.0(3) ?
C3 C2 C16 . . 118.4(3) ?
C1 C2 C16 . . 123.4(3) ?
C4 C3 C2 . . 123.6(3) ?
C4 C3 H3 . . 118.2 ?
C2 C3 H3 . . 118.2 ?
C3 C4 C5 . . 117.4(3) ?
C3 C4 C23 . . 121.8(3) ?
C5 C4 C23 . . 120.8(3) ?
C4 C5 C6 . . 123.4(3) ?
C4 C5 H5 . . 118.3 ?
C6 C5 H5 . . 118.3 ?
C5 C6 C1 . . 118.3(3) ?
C5 C6 C7 . . 117.8(3) ?
C1 C6 C7 . . 123.9(3) ?
N1 C7 C6 3_767 . 122.2(3) ?
N1 C7 C8 3_767 . 120.6(3) ?
C6 C7 C8 . . 117.1(3) ?
C13 C8 C9 . . 118.8(3) ?
C13 C8 C7 . . 121.5(3) ?
C9 C8 C7 . . 119.6(3) ?
C10 C9 C8 . . 120.0(3) ?
C10 C9 H9 . . 120.0 ?
C8 C9 H9 . . 120.0 ?
C11 C10 C9 . . 120.1(4) ?
C11 C10 H10 . . 120.0 ?
C9 C10 H10 . . 120.0 ?
C12 C11 C10 . . 120.6(4) ?
C12 C11 H11 . . 119.7 ?
C10 C11 H11 . . 119.7 ?
C11 C12 C13 . . 120.7(4) ?
C11 C12 H12 . . 119.7 ?
C13 C12 H12 . . 119.7 ?
C8 C13 C12 . . 119.8(4) ?
C8 C13 H13 . . 120.1 ?
C12 C13 H13 . . 120.1 ?
C15 C14 N1 . . 112.2(3) ?
C15 C14 H14A . . 109.2 ?
N1 C14 H14A . . 109.2 ?
C15 C14 H14B . . 109.2 ?
N1 C14 H14B . . 109.2 ?
H14A C14 H14B . . 107.9 ?
C14 C15 N2 . . 112.2(3) ?
C14 C15 H15A . . 109.2 ?
N2 C15 H15A . . 109.2 ?
C14 C15 H15B . . 109.2 ?
N2 C15 H15B . . 109.2 ?
H15A C15 H15B . . 107.9 ?
N2 C16 C2 . . 122.8(3) ?
N2 C16 C17 . . 119.2(3) ?
C2 C16 C17 . . 117.9(3) ?
C18 C17 C22 . . 119.2(3) ?
C18 C17 C16 . . 120.6(3) ?
C22 C17 C16 . . 120.0(3) ?
C17 C18 C19 . . 120.5(4) ?
C17 C18 H18 . . 119.7 ?
C19 C18 H18 . . 119.7 ?
C20 C19 C18 . . 120.3(4) ?
C20 C19 H19 . . 119.9 ?
C18 C19 H19 . . 119.9 ?
C19 C20 C21 . . 119.9(4) ?
C19 C20 H20 . . 120.0 ?
C21 C20 H20 . . 120.0 ?
C20 C21 C22 . . 120.7(4) ?
C20 C21 H21 . . 119.7 ?
C22 C21 H21 . . 119.7 ?
C21 C22 C17 . . 119.4(4) ?
C21 C22 H22 . . 120.3 ?
C17 C22 H22 . . 120.3 ?
C4 C23 H23A . . 109.5 ?
C4 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C4 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
O2 C24 C29 . . 120.3(3) ?
O2 C24 C25 . 3_666 119.8(3) ?
C29 C24 C25 . 3_666 119.9(3) ?
C26 C25 C24 . 3_666 117.5(3) ?
C26 C25 C39 . . 118.2(3) ?
C24 C25 C39 3_666 . 124.2(3) ?
C27 C26 C25 . . 123.9(3) ?
C27 C26 H26 . . 118.1 ?
C25 C26 H26 . . 118.1 ?
C26 C27 C28 . . 117.2(3) ?
C26 C27 C46 . . 121.1(3) ?
C28 C27 C46 . . 121.6(3) ?
C27 C28 C29 . 3_666 123.4(3) ?
C27 C28 H28 . . 118.3 ?
C29 C28 H28 3_666 . 118.3 ?
C28 C29 C24 3_666 . 118.2(3) ?
C28 C29 C30 3_666 . 118.2(3) ?
C24 C29 C30 . . 123.6(3) ?
N3 C30 C29 . . 121.6(3) ?
N3 C30 C31 . . 121.3(3) ?
C29 C30 C31 . . 117.1(3) ?
C32 C31 C36 . . 118.7(3) ?
C32 C31 C30 . . 119.5(3) ?
C36 C31 C30 . . 121.7(3) ?
C33 C32 C31 . . 120.4(4) ?
C33 C32 H32 . . 119.8 ?
C31 C32 H32 . . 119.8 ?
C34 C33 C32 . . 120.4(4) ?
C34 C33 H33 . . 119.8 ?
C32 C33 H33 . . 119.8 ?
C35 C34 C33 . . 119.9(4) ?
C35 C34 H34 . . 120.0 ?
C33 C34 H34 . . 120.0 ?
C34 C35 C36 . . 120.5(4) ?
C34 C35 H35 . . 119.7 ?
C36 C35 H35 . . 119.7 ?
C35 C36 C31 . . 120.0(4) ?
C35 C36 H36 . . 120.0 ?
C31 C36 H36 . . 120.0 ?
N3 C37 C38 . . 107.5(4) ?
N3 C37 H37A . . 110.2 ?
C38 C37 H37A . . 110.2 ?
N3 C37 H37B . . 110.2 ?
C38 C37 H37B . . 110.2 ?
H37A C37 H37B . . 108.5 ?
N4 C38 C37 . . 108.1(4) ?
N4 C38 H38A . . 110.1 ?
C37 C38 H38A . . 110.1 ?
N4 C38 H38B . . 110.1 ?
C37 C38 H38B . . 110.1 ?
H38A C38 H38B . . 108.4 ?
N3 C37' C38' . . 110.5(10) ?
N3 C37' H37C . . 109.6 ?
C38' C37' H37C . . 109.6 ?
N3 C37' H37D . . 109.6 ?
C38' C37' H37D . . 109.6 ?
H37C C37' H37D . . 108.1 ?
N4 C38' C37' . . 104.8(9) ?
N4 C38' H38C . . 110.8 ?
C37' C38' H38C . . 110.8 ?
N4 C38' H38D . . 110.8 ?
C37' C38' H38D . . 110.8 ?
H38C C38' H38D . . 108.9 ?
N4 C39 C25 . . 123.1(3) ?
N4 C39 C40 . . 118.8(3) ?
C25 C39 C40 . . 118.1(3) ?
C41 C40 C45 . . 118.9(3) ?
C41 C40 C39 . . 121.5(3) ?
C45 C40 C39 . . 119.6(3) ?
C40 C41 C42 . . 119.9(4) ?
C40 C41 H41 . . 120.0 ?
C42 C41 H41 . . 120.0 ?
C43 C42 C41 . . 119.8(5) ?
C43 C42 H42 . . 120.1 ?
C41 C42 H42 . . 120.1 ?
C44 C43 C42 . . 120.7(4) ?
C44 C43 H43 . . 119.6 ?
C42 C43 H43 . . 119.6 ?
C43 C44 C45 . . 120.7(5) ?
C43 C44 H44 . . 119.7 ?
C45 C44 H44 . . 119.7 ?
C44 C45 C40 . . 119.9(4) ?
C44 C45 H45 . . 120.0 ?
C40 C45 H45 . . 120.0 ?
C27 C46 H46A . . 109.5 ?
C27 C46 H46B . . 109.5 ?
H46A C46 H46B . . 109.5 ?
C27 C46 H46C . . 109.5 ?
H46A C46 H46C . . 109.5 ?
H46B C46 H46C . . 109.5 ?
C48 C47 H47A . . 109.5 ?
C48 C47 H47B . . 109.5 ?
H47A C47 H47B . . 109.5 ?
C48 C47 H47C . . 109.5 ?
H47A C47 H47C . . 109.5 ?
H47B C47 H47C . . 109.5 ?
O3 C48 C47 . . 106.2(9) ?
O3 C48 H48A . . 110.5 ?
C47 C48 H48A . . 110.5 ?
O3 C48 H48B . . 110.5 ?
C47 C48 H48B . . 110.5 ?
H48A C48 H48B . . 108.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu1 N2 . 1.920(3) ?
Cu1 O1 3_767 1.9258(19) ?
Cu1 N1 . 1.934(2) ?
Cu1 O1 . 1.939(2) ?
Cu1 Cl1 . 2.4238(12) ?
Cu1 Cu1 3_767 2.9563(7) ?
Cu2 N4 . 1.913(3) ?
Cu2 O2 3_666 1.922(2) ?
Cu2 N3 . 1.931(2) ?
Cu2 O2 . 1.943(2) ?
Cu2 Cl2 . 2.4356(13) ?
Cu2 Cu2 3_666 2.9512(8) ?
O1 C1 3_767 1.300(4) ?
O1 Cu1 3_767 1.9258(19) ?
O2 C24 . 1.309(4) ?
O2 Cu2 3_666 1.922(2) ?
O3 C48 . 1.425(13) ?
O3 H4 . 0.8200 ?
O1W H1W1 . 0.820(17) ?
O1W H1W2 . 0.818(17) ?
O2W H2W1 . 0.8494 ?
O2W H2W2 . 0.9688 ?
O3W H3W1 . 1.0487 ?
O3W H3W2 . 0.8157 ?
N1 C7 3_767 1.282(4) ?
N1 C14 . 1.467(4) ?
N2 C16 . 1.279(4) ?
N2 C15 . 1.478(4) ?
N3 C30 . 1.279(4) ?
N3 C37' . 1.453(13) ?
N3 C37 . 1.502(6) ?
N4 C39 . 1.289(4) ?
N4 C38' . 1.458(12) ?
N4 C38 . 1.514(6) ?
C1 O1 3_767 1.300(4) ?
C1 C6 . 1.413(4) ?
C1 C2 . 1.421(4) ?
C2 C3 . 1.393(4) ?
C2 C16 . 1.476(4) ?
C3 C4 . 1.366(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.374(5) ?
C4 C23 . 1.502(5) ?
C5 C6 . 1.392(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.486(4) ?
C7 N1 3_767 1.282(4) ?
C7 C8 . 1.492(4) ?
C8 C13 . 1.384(4) ?
C8 C9 . 1.392(5) ?
C9 C10 . 1.390(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.363(6) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.348(6) ?
C11 H11 . 0.9300 ?
C12 C13 . 1.395(5) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 C15 . 1.452(5) ?
C14 H14A . 0.9700 ?
C14 H14B . 0.9700 ?
C15 H15A . 0.9700 ?
C15 H15B . 0.9700 ?
C16 C17 . 1.496(4) ?
C17 C18 . 1.354(5) ?
C17 C22 . 1.378(5) ?
C18 C19 . 1.374(5) ?
C18 H18 . 0.9300 ?
C19 C20 . 1.349(6) ?
C19 H19 . 0.9300 ?
C20 C21 . 1.350(6) ?
C20 H20 . 0.9300 ?
C21 C22 . 1.377(6) ?
C21 H21 . 0.9300 ?
C22 H22 . 0.9300 ?
C23 H23A . 0.9600 ?
C23 H23B . 0.9600 ?
C23 H23C . 0.9600 ?
C24 C29 . 1.412(4) ?
C24 C25 3_666 1.427(4) ?
C25 C26 . 1.391(4) ?
C25 C24 3_666 1.427(4) ?
C25 C39 . 1.458(4) ?
C26 C27 . 1.372(4) ?
C26 H26 . 0.9300 ?
C27 C28 . 1.382(4) ?
C27 C46 . 1.500(4) ?
C28 C29 3_666 1.388(4) ?
C28 H28 . 0.9300 ?
C29 C28 3_666 1.388(4) ?
C29 C30 . 1.485(4) ?
C30 C31 . 1.491(4) ?
C31 C32 . 1.380(5) ?
C31 C36 . 1.386(5) ?
C32 C33 . 1.378(5) ?
C32 H32 . 0.9300 ?
C33 C34 . 1.363(6) ?
C33 H33 . 0.9300 ?
C34 C35 . 1.363(6) ?
C34 H34 . 0.9300 ?
C35 C36 . 1.380(5) ?
C35 H35 . 0.9300 ?
C36 H36 . 0.9300 ?
C37 C38 . 1.517(7) ?
C37 H37A . 0.9700 ?
C37 H37B . 0.9700 ?
C38 H38A . 0.9700 ?
C38 H38B . 0.9700 ?
C37' C38' . 1.512(13) ?
C37' H37C . 0.9700 ?
C37' H37D . 0.9700 ?
C38' H38C . 0.9700 ?
C38' H38D . 0.9700 ?
C39 C40 . 1.490(5) ?
C40 C41 . 1.363(5) ?
C40 C45 . 1.386(5) ?
C41 C42 . 1.389(6) ?
C41 H41 . 0.9300 ?
C42 C43 . 1.366(7) ?
C42 H42 . 0.9300 ?
C43 C44 . 1.323(7) ?
C43 H43 . 0.9300 ?
C44 C45 . 1.382(6) ?
C44 H44 . 0.9300 ?
C45 H45 . 0.9300 ?
C46 H46A . 0.9600 ?
C46 H46B . 0.9600 ?
C46 H46C . 0.9600 ?
C47 C48 . 1.505(10) ?
C47 H47A . 0.9600 ?
C47 H47B . 0.9600 ?
C47 H47C . 0.9600 ?
C48 H48A . 0.9700 ?
C48 H48B . 0.9700 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H4 O2W . 0.82 2.20 2.96(2) 154.3
O1W H1W1 Cl1 4_575 0.820(17) 2.543(16) 3.355(4) 171(4)
O1W H1W2 Cl2 . 0.818(17) 2.559(17) 3.374(4) 174(3)
O2W H2W1 O3W . 0.85 1.86 2.71(3) 178.5
O2W H2W2 O3 . 0.97 2.27 2.96(2) 127.3
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N2 Cu1 O1 C1 . . . 3_767 117.9(3) ?
O1 Cu1 O1 C1 3_767 . . 3_767 -168.0(3) ?
N1 Cu1 O1 C1 . . . 3_767 30.2(3) ?
Cl1 Cu1 O1 C1 . . . 3_767 -70.0(3) ?
Cu1 Cu1 O1 C1 3_767 . . 3_767 -168.0(3) ?
N2 Cu1 O1 Cu1 . . . 3_767 -74.1(2) ?
O1 Cu1 O1 Cu1 3_767 . . 3_767 0.0 ?
N1 Cu1 O1 Cu1 . . . 3_767 -161.78(11) ?
Cl1 Cu1 O1 Cu1 . . . 3_767 97.99(9) ?
N4 Cu2 O2 C24 . . . . -121.0(3) ?
O2 Cu2 O2 C24 3_666 . . . 163.3(3) ?
N3 Cu2 O2 C24 . . . . -34.6(3) ?
Cl2 Cu2 O2 C24 . . . . 65.8(3) ?
Cu2 Cu2 O2 C24 3_666 . . . 163.3(3) ?
N4 Cu2 O2 Cu2 . . . 3_666 75.7(2) ?
O2 Cu2 O2 Cu2 3_666 . . 3_666 0.0 ?
N3 Cu2 O2 Cu2 . . . 3_666 162.08(12) ?
Cl2 Cu2 O2 Cu2 . . . 3_666 -97.55(9) ?
N2 Cu1 N1 C7 . . . 3_767 -162.5(3) ?
O1 Cu1 N1 C7 3_767 . . 3_767 -75.0(4) ?
O1 Cu1 N1 C7 . . . 3_767 -14.2(3) ?
Cl1 Cu1 N1 C7 . . . 3_767 86.8(3) ?
Cu1 Cu1 N1 C7 3_767 . . 3_767 -28.9(3) ?
N2 Cu1 N1 C14 . . . . 17.0(2) ?
O1 Cu1 N1 C14 3_767 . . . 104.5(3) ?
O1 Cu1 N1 C14 . . . . 165.2(2) ?
Cl1 Cu1 N1 C14 . . . . -93.8(2) ?
Cu1 Cu1 N1 C14 3_767 . . . 150.57(19) ?
O1 Cu1 N2 C16 3_767 . . . 8.0(3) ?
N1 Cu1 N2 C16 . . . . 167.4(3) ?
O1 Cu1 N2 C16 . . . . 79.5(4) ?
Cl1 Cu1 N2 C16 . . . . -92.3(3) ?
Cu1 Cu1 N2 C16 3_767 . . . 31.3(3) ?
O1 Cu1 N2 C15 3_767 . . . -157.8(2) ?
N1 Cu1 N2 C15 . . . . 1.5(2) ?
O1 Cu1 N2 C15 . . . . -86.4(3) ?
Cl1 Cu1 N2 C15 . . . . 101.9(2) ?
Cu1 Cu1 N2 C15 3_767 . . . -134.6(2) ?
N4 Cu2 N3 C30 . . . . 164.0(3) ?
O2 Cu2 N3 C30 3_666 . . . 75.9(4) ?
O2 Cu2 N3 C30 . . . . 16.4(3) ?
Cl2 Cu2 N3 C30 . . . . -85.8(3) ?
Cu2 Cu2 N3 C30 3_666 . . . 30.8(3) ?
N4 Cu2 N3 C37' . . . . 3.1(6) ?
O2 Cu2 N3 C37' 3_666 . . . -85.0(6) ?
O2 Cu2 N3 C37' . . . . -144.4(6) ?
Cl2 Cu2 N3 C37' . . . . 113.3(6) ?
Cu2 Cu2 N3 C37' 3_666 . . . -130.1(6) ?
N4 Cu2 N3 C37 . . . . -19.5(3) ?
O2 Cu2 N3 C37 3_666 . . . -107.6(4) ?
O2 Cu2 N3 C37 . . . . -167.0(3) ?
Cl2 Cu2 N3 C37 . . . . 90.7(3) ?
Cu2 Cu2 N3 C37 3_666 . . . -152.7(2) ?
O2 Cu2 N4 C39 3_666 . . . -6.0(3) ?
N3 Cu2 N4 C39 . . . . -165.3(3) ?
O2 Cu2 N4 C39 . . . . -78.8(4) ?
Cl2 Cu2 N4 C39 . . . . 94.1(3) ?
Cu2 Cu2 N4 C39 3_666 . . . -30.1(4) ?
O2 Cu2 N4 C38' 3_666 . . . -175.0(6) ?
N3 Cu2 N4 C38' . . . . 25.6(6) ?
O2 Cu2 N4 C38' . . . . 112.1(6) ?
Cl2 Cu2 N4 C38' . . . . -74.9(6) ?
Cu2 Cu2 N4 C38' 3_666 . . . 160.9(6) ?
O2 Cu2 N4 C38 3_666 . . . 153.1(3) ?
N3 Cu2 N4 C38 . . . . -6.2(3) ?
O2 Cu2 N4 C38 . . . . 80.3(3) ?
Cl2 Cu2 N4 C38 . . . . -106.8(3) ?
Cu2 Cu2 N4 C38 3_666 . . . 129.0(3) ?
O1 C1 C2 C3 3_767 . . . -178.2(3) ?
C6 C1 C2 C3 . . . . 2.5(4) ?
O1 C1 C2 C16 3_767 . . . 6.2(5) ?
C6 C1 C2 C16 . . . . -173.1(3) ?
C1 C2 C3 C4 . . . . -1.0(5) ?
C16 C2 C3 C4 . . . . 174.8(3) ?
C2 C3 C4 C5 . . . . -0.9(5) ?
C2 C3 C4 C23 . . . . -179.2(3) ?
C3 C4 C5 C6 . . . . 1.3(5) ?
C23 C4 C5 C6 . . . . 179.7(3) ?
C4 C5 C6 C1 . . . . 0.2(5) ?
C4 C5 C6 C7 . . . . -179.0(3) ?
O1 C1 C6 C5 3_767 . . . 178.6(3) ?
C2 C1 C6 C5 . . . . -2.1(4) ?
O1 C1 C6 C7 3_767 . . . -2.3(5) ?
C2 C1 C6 C7 . . . . 177.0(3) ?
C5 C6 C7 N1 . . . 3_767 165.9(3) ?
C1 C6 C7 N1 . . . 3_767 -13.2(5) ?
C5 C6 C7 C8 . . . . -15.8(4) ?
C1 C6 C7 C8 . . . . 165.1(3) ?
N1 C7 C8 C13 3_767 . . . -55.5(4) ?
C6 C7 C8 C13 . . . . 126.2(3) ?
N1 C7 C8 C9 3_767 . . . 120.7(3) ?
C6 C7 C8 C9 . . . . -57.6(4) ?
C13 C8 C9 C10 . . . . 2.4(5) ?
C7 C8 C9 C10 . . . . -173.9(3) ?
C8 C9 C10 C11 . . . . -1.6(5) ?
C9 C10 C11 C12 . . . . -0.2(6) ?
C10 C11 C12 C13 . . . . 1.1(6) ?
C9 C8 C13 C12 . . . . -1.5(5) ?
C7 C8 C13 C12 . . . . 174.7(3) ?
C11 C12 C13 C8 . . . . -0.3(6) ?
C7 N1 C14 C15 3_767 . . . 146.7(3) ?
Cu1 N1 C14 C15 . . . . -32.8(4) ?
N1 C14 C15 N2 . . . . 35.9(5) ?
C16 N2 C15 C14 . . . . 172.2(3) ?
Cu1 N2 C15 C14 . . . . -20.5(4) ?
C15 N2 C16 C2 . . . . 169.5(3) ?
Cu1 N2 C16 C2 . . . . 5.0(5) ?
C15 N2 C16 C17 . . . . -7.4(5) ?
Cu1 N2 C16 C17 . . . . -171.8(2) ?
C3 C2 C16 N2 . . . . 169.0(3) ?
C1 C2 C16 N2 . . . . -15.4(5) ?
C3 C2 C16 C17 . . . . -14.1(4) ?
C1 C2 C16 C17 . . . . 161.5(3) ?
N2 C16 C17 C18 . . . . 95.3(4) ?
C2 C16 C17 C18 . . . . -81.7(4) ?
N2 C16 C17 C22 . . . . -80.7(4) ?
C2 C16 C17 C22 . . . . 102.3(4) ?
C22 C17 C18 C19 . . . . 1.7(5) ?
C16 C17 C18 C19 . . . . -174.4(3) ?
C17 C18 C19 C20 . . . . -1.2(6) ?
C18 C19 C20 C21 . . . . -0.4(6) ?
C19 C20 C21 C22 . . . . 1.3(7) ?
C20 C21 C22 C17 . . . . -0.7(6) ?
C18 C17 C22 C21 . . . . -0.8(5) ?
C16 C17 C22 C21 . . . . 175.3(3) ?
Cu2 O2 C24 C29 3_666 . . . -170.8(2) ?
Cu2 O2 C24 C29 . . . . 31.4(4) ?
Cu2 O2 C24 C25 3_666 . . 3_666 10.0(5) ?
Cu2 O2 C24 C25 . . . 3_666 -147.8(2) ?
C24 C25 C26 C27 3_666 . . . -0.5(5) ?
C39 C25 C26 C27 . . . . -175.7(3) ?
C25 C26 C27 C28 . . . . 0.5(5) ?
C25 C26 C27 C46 . . . . 177.1(3) ?
C26 C27 C28 C29 . . . 3_666 0.3(5) ?
C46 C27 C28 C29 . . . 3_666 -176.2(3) ?
O2 C24 C29 C28 . . . 3_666 179.7(3) ?
C25 C24 C29 C28 3_666 . . 3_666 -1.1(5) ?
O2 C24 C29 C30 . . . . -0.9(5) ?
C25 C24 C29 C30 3_666 . . . 178.3(3) ?
C37' N3 C30 C29 . . . . 161.7(6) ?
C37 N3 C30 C29 . . . . -172.6(3) ?
Cu2 N3 C30 C29 . . . . 3.5(4) ?
C37' N3 C30 C31 . . . . -17.9(7) ?
C37 N3 C30 C31 . . . . 7.9(5) ?
Cu2 N3 C30 C31 . . . . -176.1(2) ?
C28 C29 C30 N3 3_666 . . . 162.3(3) ?
C24 C29 C30 N3 . . . . -17.1(5) ?
C28 C29 C30 C31 3_666 . . . -18.1(4) ?
C24 C29 C30 C31 . . . . 162.5(3) ?
N3 C30 C31 C32 . . . . 121.2(4) ?
C29 C30 C31 C32 . . . . -58.4(4) ?
N3 C30 C31 C36 . . . . -56.2(4) ?
C29 C30 C31 C36 . . . . 124.2(3) ?
C36 C31 C32 C33 . . . . 2.3(5) ?
C30 C31 C32 C33 . . . . -175.2(3) ?
C31 C32 C33 C34 . . . . -1.7(6) ?
C32 C33 C34 C35 . . . . 0.2(6) ?
C33 C34 C35 C36 . . . . 0.7(6) ?
C34 C35 C36 C31 . . . . 0.0(6) ?
C32 C31 C36 C35 . . . . -1.5(5) ?
C30 C31 C36 C35 . . . . 176.0(3) ?
C30 N3 C37 C38 . . . . -142.6(4) ?
C37' N3 C37 C38 . . . . -49.3(12) ?
Cu2 N3 C37 C38 . . . . 40.7(5) ?
C39 N4 C38 C37 . . . . -167.8(4) ?
C38' N4 C38 C37 . . . . -57.4(10) ?
Cu2 N4 C38 C37 . . . . 30.5(5) ?
N3 C37 C38 N4 . . . . -46.5(6) ?
C30 N3 C37' C38' . . . . 166.6(7) ?
C37 N3 C37' C38' . . . . 65.7(14) ?
Cu2 N3 C37' C38' . . . . -30.9(10) ?
C39 N4 C38' C37' . . . . 143.6(8) ?
C38 N4 C38' C37' . . . . 55.2(10) ?
Cu2 N4 C38' C37' . . . . -46.7(10) ?
N3 C37' C38' N4 . . . . 52.5(12) ?
C38' N4 C39 C25 . . . . 163.2(7) ?
C38 N4 C39 C25 . . . . -161.6(4) ?
Cu2 N4 C39 C25 . . . . -4.0(5) ?
C38' N4 C39 C40 . . . . -19.2(8) ?
C38 N4 C39 C40 . . . . 16.0(5) ?
Cu2 N4 C39 C40 . . . . 173.6(2) ?
C26 C25 C39 N4 . . . . -173.4(3) ?
C24 C25 C39 N4 3_666 . . . 11.7(5) ?
C26 C25 C39 C40 . . . . 9.0(5) ?
C24 C25 C39 C40 3_666 . . . -165.9(3) ?
N4 C39 C40 C41 . . . . -95.9(4) ?
C25 C39 C40 C41 . . . . 81.8(4) ?
N4 C39 C40 C45 . . . . 83.3(4) ?
C25 C39 C40 C45 . . . . -99.0(4) ?
C45 C40 C41 C42 . . . . -1.5(5) ?
C39 C40 C41 C42 . . . . 177.6(3) ?
C40 C41 C42 C43 . . . . 2.5(6) ?
C41 C42 C43 C44 . . . . -2.3(7) ?
C42 C43 C44 C45 . . . . 1.2(7) ?
C43 C44 C45 C40 . . . . -0.2(6) ?
C41 C40 C45 C44 . . . . 0.4(5) ?
C39 C40 C45 C44 . . . . -178.8(3) ?
