#------------------------------------------------------------------------------
#$Date: 2022-03-04 02:22:31 +0200 (Fri, 04 Mar 2022) $
#$Revision: 273295 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/65/1566545.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_1566545
loop_
_publ_author_name
'Wittmann, Christopher'
'Bacher, Felix'
'Enyedy, Eva A.'
'Dömötör, Orsolya'
'Spengler, Gabriella'
'Madejski, Christian'
'Reynisson, Jóhannes'
'Arion, Vladimir B.'
_publ_section_title
;
 Highly Antiproliferative Latonduine and Indolo[2,3-c]quinoline
 Derivatives: Complex Formation with Copper(II) Markedly Changes the
 Kinase Inhibitory Profile.
;
_journal_issue                   3
_journal_name_full               'Journal of medicinal chemistry'
_journal_page_first              2238
_journal_page_last               2261
_journal_paper_doi               10.1021/acs.jmedchem.1c01740
_journal_volume                  65
_journal_year                    2022
_chemical_formula_moiety         'C28 H27 Cl Cu N6 O, 0.5(H2 O)'
_chemical_formula_sum            'C28 H28 Cl Cu N6 O1.5'
_chemical_formula_weight         571.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_cell_angle_alpha                90
_cell_angle_beta                 107.565(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.0147(7)
_cell_length_b                   34.2629(15)
_cell_length_c                   10.2999(4)
_cell_measurement_reflns_used    9943
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      28.359
_cell_measurement_theta_min      2.280
_cell_volume                     5051.7(4)
_computing_cell_refinement       'Bruker SAINT v8.38A'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT v8.38A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1071
_diffrn_reflns_av_unetI/netI     0.0999
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            71049
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.165
_diffrn_reflns_theta_min         1.854
_exptl_absorpt_coefficient_mu    1.008
_exptl_absorpt_correction_T_max  0.5642
_exptl_absorpt_correction_T_min  0.4528
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_description       block
_exptl_crystal_F_000             2368
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.013
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     681
_refine_ls_number_reflns         14827
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.1017
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0525P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1203
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8972
_reflns_number_total             14827
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jm1c01740_si_014.cif
_cod_data_source_block           chwi436
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C28 H28 Cl Cu N6 O1.50'
_cod_database_code               1566545
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.757
_shelx_estimated_absorpt_t_max   0.987
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O56 O 0.39663(15) 0.25260(5) 0.0362(3) 0.0524(7) Uani 1 1 d . . . . .
C57 C 0.3441(2) 0.28009(8) -0.0595(4) 0.0429(8) Uani 1 1 d . . . . .
H57A H 0.2898 0.2888 -0.0315 0.051 Uiso 1 1 calc R U . . .
H57B H 0.3203 0.2675 -0.1499 0.051 Uiso 1 1 calc R U . . .
C58 C 0.40317(19) 0.31506(7) -0.0696(3) 0.0260(6) Uani 1 1 d . . . . .
H58A H 0.4555 0.3066 -0.1028 0.031 Uiso 1 1 calc R U . . .
H58B H 0.3648 0.3339 -0.1360 0.031 Uiso 1 1 calc R U . . .
C59 C 0.37225(19) 0.53187(7) -0.2898(2) 0.0226(5) Uani 1 1 d . . . . .
H59A H 0.3240 0.5194 -0.3643 0.034 Uiso 1 1 calc R U . . .
H59B H 0.4338 0.5269 -0.3011 0.034 Uiso 1 1 calc R U . . .
H59C H 0.3610 0.5601 -0.2914 0.034 Uiso 1 1 calc R U . . .
O1 O 0.21240(18) 0.46595(7) 0.6025(2) 0.0513(6) Uani 1 1 d G . . . .
H1A H 0.1611 0.4591 0.5410 0.077 Uiso 1 1 d DG U . . .
H1B H 0.2567 0.4570 0.5723 0.077 Uiso 1 1 d DG U . . .
C42A C 0.31086(17) 0.69065(6) 0.1224(2) 0.0175(5) Uani 1 1 d . . . . .
C42B C 0.33469(17) 0.65140(6) 0.1725(2) 0.0167(5) Uani 1 1 d . . . . .
C42C C 0.39611(17) 0.63962(6) 0.3053(2) 0.0183(5) Uani 1 1 d . . . . .
N43 N 0.32504(14) 0.57382(5) -0.0743(2) 0.0166(4) Uani 1 1 d . . . . .
N44 N 0.34773(13) 0.53488(5) -0.0635(2) 0.0159(4) Uani 1 1 d . . . . .
C45 C 0.36928(17) 0.51554(6) -0.1576(2) 0.0179(5) Uani 1 1 d . . . . .
C46 C 0.39629(16) 0.47492(6) -0.1182(2) 0.0169(5) Uani 1 1 d . . . . .
N47 N 0.39636(14) 0.46492(5) 0.0088(2) 0.0185(4) Uani 1 1 d . . . . .
C48 C 0.42613(17) 0.42955(6) 0.0582(3) 0.0213(5) Uani 1 1 d . . . . .
H48 H 0.4248 0.4229 0.1472 0.026 Uiso 1 1 calc R U . . .
C49 C 0.45907(17) 0.40190(6) -0.0163(3) 0.0214(5) Uani 1 1 d . . . . .
C50 C 0.45587(17) 0.41159(7) -0.1465(3) 0.0227(6) Uani 1 1 d . . . . .
H50 H 0.4754 0.3931 -0.2011 0.027 Uiso 1 1 calc R U . . .
C51 C 0.42419(17) 0.44827(6) -0.2001(3) 0.0199(5) Uani 1 1 d . . . . .
H51 H 0.4217 0.4549 -0.2907 0.024 Uiso 1 1 calc R U . . .
C52 C 0.50458(18) 0.36513(7) 0.0559(3) 0.0256(6) Uani 1 1 d . . . . .
H52A H 0.5486 0.3551 0.0091 0.031 Uiso 1 1 calc R U . . .
H52B H 0.5416 0.3721 0.1501 0.031 Uiso 1 1 calc R U . . .
N53 N 0.44018(15) 0.33393(5) 0.0622(2) 0.0205(5) Uani 1 1 d . . . . .
C54 C 0.4918(2) 0.30481(7) 0.1619(3) 0.0289(6) Uani 1 1 d . . . . .
H54A H 0.5141 0.3169 0.2534 0.035 Uiso 1 1 calc R U . . .
H54B H 0.5469 0.2957 0.1367 0.035 Uiso 1 1 calc R U . . .
C55 C 0.4292(2) 0.27080(9) 0.1650(4) 0.0503(10) Uani 1 1 d . . . . .
H55A H 0.4640 0.2516 0.2332 0.060 Uiso 1 1 calc R U . . .
H55B H 0.3752 0.2800 0.1929 0.060 Uiso 1 1 calc R U . . .
C38A C 0.26413(17) 0.68797(6) -0.0176(2) 0.0173(5) Uani 1 1 d . . . . .
Cu1 Cu 0.15769(2) 0.45247(2) 0.13179(3) 0.01790(8) Uani 1 1 d . . . . .
Cl1 Cl 0.12255(5) 0.42480(2) 0.30807(6) 0.02555(14) Uani 1 1 d D . . . .
C1 C 0.01576(19) 0.30695(7) -0.1463(3) 0.0273(6) Uani 1 1 d . . . . .
H1 H -0.0029 0.2996 -0.2396 0.033 Uiso 1 1 calc R U . . .
C2 C -0.0366(2) 0.29477(7) -0.0641(3) 0.0323(7) Uani 1 1 d . . . . .
H2 H -0.0904 0.2790 -0.1008 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0107(2) 0.30542(8) 0.0705(3) 0.0350(7) Uani 1 1 d . . . . .
H3 H -0.0465 0.2969 0.1272 0.042 Uiso 1 1 calc R U . . .
C4 C 0.0676(2) 0.32856(7) 0.1241(3) 0.0269(6) Uani 1 1 d . . . . .
H4 H 0.0847 0.3361 0.2172 0.032 Uiso 1 1 calc R U . . .
C4A C 0.12121(18) 0.34084(6) 0.0431(3) 0.0217(5) Uani 1 1 d . . . . .
C5 C 0.20602(18) 0.36656(6) 0.0992(3) 0.0211(5) Uani 1 1 d . . . . .
H5A H 0.2224 0.3675 0.1997 0.025 Uiso 1 1 calc R U . . .
H5B H 0.2597 0.3553 0.0753 0.025 Uiso 1 1 calc R U . . .
N6 N 0.18781(14) 0.40645(5) 0.0435(2) 0.0183(4) Uani 1 1 d . . . . .
C7 C 0.18461(17) 0.41291(6) -0.0828(2) 0.0172(5) Uani 1 1 d . . . . .
C7A C 0.18919(17) 0.38090(6) -0.1764(2) 0.0181(5) Uani 1 1 d . . . . .
N8 N 0.22411(14) 0.38573(5) -0.2835(2) 0.0193(4) Uani 1 1 d . . . . .
H8 H 0.2515 0.4070 -0.3007 0.023 Uiso 1 1 calc R U . . .
C8A C 0.20967(18) 0.35213(7) -0.3603(3) 0.0210(5) Uani 1 1 d . . . . .
C9 C 0.23487(19) 0.34339(7) -0.4760(3) 0.0265(6) Uani 1 1 d . . . . .
H9 H 0.2661 0.3618 -0.5157 0.032 Uiso 1 1 calc R U . . .
C10 C 0.2123(2) 0.30651(8) -0.5309(3) 0.0328(7) Uani 1 1 d . . . . .
H10 H 0.2290 0.2994 -0.6096 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1657(2) 0.27947(8) -0.4739(3) 0.0324(7) Uani 1 1 d . . . . .
H11 H 0.1510 0.2545 -0.5149 0.039 Uiso 1 1 calc R U . . .
C12 C 0.14054(19) 0.28812(7) -0.3601(3) 0.0271(6) Uani 1 1 d . . . . .
H12 H 0.1090 0.2694 -0.3219 0.032 Uiso 1 1 calc R U . . .
C12A C 0.16239(18) 0.32532(7) -0.3005(3) 0.0212(5) Uani 1 1 d . . . . .
C12B C 0.14888(18) 0.34427(6) -0.1827(3) 0.0201(5) Uani 1 1 d . . . . .
C12C C 0.09577(18) 0.32990(6) -0.0944(3) 0.0201(5) Uani 1 1 d . . . . .
N13 N 0.17000(14) 0.44933(5) -0.1413(2) 0.0169(4) Uani 1 1 d . . . . .
N14 N 0.15404(14) 0.47405(5) -0.0469(2) 0.0168(4) Uani 1 1 d . . . . .
C15 C 0.12666(16) 0.50996(6) -0.0747(2) 0.0167(5) Uani 1 1 d . . . . .
C16 C 0.10453(17) 0.52948(6) 0.0399(2) 0.0173(5) Uani 1 1 d . . . . .
N17 N 0.11452(14) 0.50708(5) 0.1516(2) 0.0178(4) Uani 1 1 d . . . . .
C18 C 0.09238(17) 0.52193(7) 0.2578(2) 0.0199(5) Uani 1 1 d . . . . .
H18 H 0.0993 0.5058 0.3353 0.024 Uiso 1 1 calc R U . . .
C19 C 0.05975(17) 0.55975(7) 0.2607(3) 0.0196(5) Uani 1 1 d . . . . .
C20 C 0.05144(18) 0.58299(7) 0.1469(3) 0.0221(5) Uani 1 1 d . . . . .
H20 H 0.0300 0.6091 0.1451 0.026 Uiso 1 1 calc R U . . .
C21 C 0.07432(17) 0.56804(6) 0.0364(3) 0.0201(5) Uani 1 1 d . . . . .
H21 H 0.0695 0.5839 -0.0411 0.024 Uiso 1 1 calc R U . . .
C22 C 0.03130(18) 0.57432(7) 0.3804(3) 0.0217(5) Uani 1 1 d . . . . .
H22A H -0.0358 0.5813 0.3497 0.026 Uiso 1 1 calc R U . . .
H22B H 0.0402 0.5533 0.4489 0.026 Uiso 1 1 calc R U . . .
N23 N 0.08627(14) 0.60841(5) 0.4427(2) 0.0171(4) Uani 1 1 d . . . . .
C24 C 0.04399(18) 0.62857(7) 0.5347(3) 0.0223(5) Uani 1 1 d . . . . .
H24A H 0.0427 0.6110 0.6105 0.027 Uiso 1 1 calc R U . . .
H24B H -0.0211 0.6360 0.4849 0.027 Uiso 1 1 calc R U . . .
C25 C 0.10020(19) 0.66435(7) 0.5899(3) 0.0269(6) Uani 1 1 d . . . . .
H25A H 0.0986 0.6823 0.5140 0.032 Uiso 1 1 calc R U . . .
H25B H 0.0721 0.6780 0.6527 0.032 Uiso 1 1 calc R U . . .
O26 O 0.19527(13) 0.65455(5) 0.66110(17) 0.0252(4) Uani 1 1 d . . . . .
C27 C 0.23670(18) 0.63368(7) 0.5738(3) 0.0226(5) Uani 1 1 d . . . . .
H27A H 0.3015 0.6264 0.6254 0.027 Uiso 1 1 calc R U . . .
H27B H 0.2392 0.6508 0.4974 0.027 Uiso 1 1 calc R U . . .
C28 C 0.18194(17) 0.59753(6) 0.5182(2) 0.0183(5) Uani 1 1 d . . . . .
H28A H 0.2113 0.5837 0.4572 0.022 Uiso 1 1 calc R U . . .
H28B H 0.1817 0.5797 0.5938 0.022 Uiso 1 1 calc R U . . .
C29 C 0.11450(19) 0.52973(7) -0.2073(2) 0.0226(5) Uani 1 1 d . . . . .
H29A H 0.1628 0.5498 -0.1965 0.034 Uiso 1 1 calc R U . . .
H29B H 0.0527 0.5420 -0.2379 0.034 Uiso 1 1 calc R U . . .
H29C H 0.1200 0.5105 -0.2749 0.034 Uiso 1 1 calc R U . . .
Cu2 Cu 0.35478(2) 0.50846(2) 0.10641(3) 0.01766(8) Uani 1 1 d . . . . .
Cl2 Cl 0.34532(5) 0.47539(2) 0.28709(7) 0.02781(15) Uani 1 1 d D . . . .
C31 C 0.46728(18) 0.66443(7) 0.3817(3) 0.0217(5) Uani 1 1 d . . . . .
H31 H 0.4712 0.6903 0.3503 0.026 Uiso 1 1 calc R U . . .
C32 C 0.5316(2) 0.65216(7) 0.5013(3) 0.0265(6) Uani 1 1 d . . . . .
H32 H 0.5786 0.6695 0.5520 0.032 Uiso 1 1 calc R U . . .
C33 C 0.5271(2) 0.61431(8) 0.5469(3) 0.0299(6) Uani 1 1 d . . . . .
H33 H 0.5719 0.6055 0.6281 0.036 Uiso 1 1 calc R U . . .
C34 C 0.45733(19) 0.58938(7) 0.4738(3) 0.0256(6) Uani 1 1 d . . . . .
H34 H 0.4553 0.5634 0.5050 0.031 Uiso 1 1 calc R U . . .
C34A C 0.39009(18) 0.60163(7) 0.3556(2) 0.0196(5) Uani 1 1 d . . . . .
C35 C 0.31305(18) 0.57517(7) 0.2771(3) 0.0215(5) Uani 1 1 d . . . . .
H35A H 0.3088 0.5526 0.3347 0.026 Uiso 1 1 calc R U . . .
H35B H 0.2529 0.5894 0.2546 0.026 Uiso 1 1 calc R U . . .
N36 N 0.32798(14) 0.56108(5) 0.1513(2) 0.0182(4) Uani 1 1 d . . . . .
C37 C 0.31705(17) 0.58535(6) 0.0477(2) 0.0164(5) Uani 1 1 d . . . . .
C37A C 0.30026(17) 0.62725(6) 0.0602(2) 0.0165(5) Uani 1 1 d . . . . .
N38 N 0.25779(14) 0.64889(5) -0.0535(2) 0.0169(4) Uani 1 1 d . . . . .
H38 H 0.2310 0.6395 -0.1356 0.020 Uiso 1 1 calc R U . . .
C39 C 0.23142(18) 0.72048(6) -0.1002(3) 0.0206(5) Uani 1 1 d . . . . .
H39 H 0.2000 0.7179 -0.1948 0.025 Uiso 1 1 calc R U . . .
C40 C 0.24677(19) 0.75645(7) -0.0381(3) 0.0239(6) Uani 1 1 d . . . . .
H40 H 0.2258 0.7792 -0.0910 0.029 Uiso 1 1 calc R U . . .
C41 C 0.29275(19) 0.76015(7) 0.1019(3) 0.0246(6) Uani 1 1 d . . . . .
H41 H 0.3022 0.7854 0.1419 0.029 Uiso 1 1 calc R U . . .
C42 C 0.32458(18) 0.72775(7) 0.1828(3) 0.0212(5) Uani 1 1 d . . . . .
H42 H 0.3552 0.7306 0.2776 0.025 Uiso 1 1 calc R U . . .
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'
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'
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'
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
C55 O56 C57 108.7(2) . . ?
O56 C57 C58 111.1(2) . . ?
O56 C57 H57A 109.4 . . ?
C58 C57 H57A 109.4 . . ?
O56 C57 H57B 109.4 . . ?
C58 C57 H57B 109.4 . . ?
H57A C57 H57B 108.0 . . ?
N53 C58 C57 110.8(2) . . ?
N53 C58 H58A 109.5 . . ?
C57 C58 H58A 109.5 . . ?
N53 C58 H58B 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 108.1 . . ?
C45 C59 H59A 109.5 . . ?
C45 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C45 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
H1A O1 H1B 104.5 . . ?
C42 C42A C38A 118.4(2) . . ?
C42 C42A C42B 134.2(2) . . ?
C38A C42A C42B 107.4(2) . . ?
C37A C42B C42A 105.5(2) . . ?
C37A C42B C42C 126.0(2) . . ?
C42A C42B C42C 127.6(2) . . ?
C31 C42C C34A 118.3(2) . . ?
C31 C42C C42B 121.1(2) . . ?
C34A C42C C42B 120.5(2) . . ?
C37 N43 N44 107.30(17) . . ?
C45 N44 N43 123.36(19) . . ?
C45 N44 Cu2 118.54(15) . . ?
N43 N44 Cu2 117.99(14) . . ?
N44 C45 C46 112.9(2) . . ?
N44 C45 C59 125.3(2) . . ?
C46 C45 C59 121.8(2) . . ?
N47 C46 C51 120.5(2) . . ?
N47 C46 C45 115.2(2) . . ?
C51 C46 C45 124.2(2) . . ?
C48 N47 C46 120.0(2) . . ?
C48 N47 Cu2 127.11(17) . . ?
C46 N47 Cu2 112.82(14) . . ?
N47 C48 C49 122.5(2) . . ?
N47 C48 H48 118.7 . . ?
C49 C48 H48 118.7 . . ?
C50 C49 C48 117.3(2) . . ?
C50 C49 C52 124.0(2) . . ?
C48 C49 C52 118.3(2) . . ?
C49 C50 C51 120.9(2) . . ?
C49 C50 H50 119.6 . . ?
C51 C50 H50 119.6 . . ?
C46 C51 C50 118.7(2) . . ?
C46 C51 H51 120.7 . . ?
C50 C51 H51 120.7 . . ?
N53 C52 C49 115.1(2) . . ?
N53 C52 H52A 108.5 . . ?
C49 C52 H52A 108.5 . . ?
N53 C52 H52B 108.5 . . ?
C49 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?
C58 N53 C52 110.9(2) . . ?
C58 N53 C54 108.80(19) . . ?
C52 N53 C54 108.1(2) . . ?
N53 C54 C55 109.8(2) . . ?
N53 C54 H54A 109.7 . . ?
C55 C54 H54A 109.7 . . ?
N53 C54 H54B 109.7 . . ?
C55 C54 H54B 109.7 . . ?
H54A C54 H54B 108.2 . . ?
O56 C55 C54 111.3(3) . . ?
O56 C55 H55A 109.4 . . ?
C54 C55 H55A 109.4 . . ?
O56 C55 H55B 109.4 . . ?
C54 C55 H55B 109.4 . . ?
H55A C55 H55B 108.0 . . ?
N38 C38A C39 128.7(2) . . ?
N38 C38A C42A 108.08(19) . . ?
C39 C38A C42A 123.2(2) . . ?
N6 Cu1 N14 79.13(8) . . ?
N6 Cu1 N17 158.65(8) . . ?
N14 Cu1 N17 80.00(8) . . ?
N6 Cu1 Cl1 100.42(6) . . ?
N14 Cu1 Cl1 165.12(6) . . ?
N17 Cu1 Cl1 98.58(6) . . ?
C2 C1 C12C 121.1(3) . . ?
C2 C1 H1 119.4 . . ?
C12C C1 H1 119.4 . . ?
C3 C2 C1 119.9(3) . . ?
C3 C2 H2 120.0 . . ?
C1 C2 H2 120.0 . . ?
C2 C3 C4 120.1(3) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C4A 120.7(3) . . ?
C3 C4 H4 119.7 . . ?
C4A C4 H4 119.7 . . ?
C4 C4A C12C 119.7(2) . . ?
C4 C4A C5 121.4(2) . . ?
C12C C4A C5 118.9(2) . . ?
N6 C5 C4A 110.8(2) . . ?
N6 C5 H5A 109.5 . . ?
C4A C5 H5A 109.5 . . ?
N6 C5 H5B 109.5 . . ?
C4A C5 H5B 109.5 . . ?
H5A C5 H5B 108.1 . . ?
C7 N6 C5 119.41(19) . . ?
C7 N6 Cu1 112.68(15) . . ?
C5 N6 Cu1 127.76(16) . . ?
N6 C7 N13 122.9(2) . . ?
N6 C7 C7A 122.0(2) . . ?
N13 C7 C7A 114.9(2) . . ?
N8 C7A C12B 109.9(2) . . ?
N8 C7A C7 122.8(2) . . ?
C12B C7A C7 126.7(2) . . ?
C7A N8 C8A 109.3(2) . . ?
C7A N8 H8 125.4 . . ?
C8A N8 H8 125.4 . . ?
N8 C8A C9 129.6(2) . . ?
N8 C8A C12A 107.9(2) . . ?
C9 C8A C12A 122.5(2) . . ?
C10 C9 C8A 116.8(3) . . ?
C10 C9 H9 121.6 . . ?
C8A C9 H9 121.6 . . ?
C9 C10 C11 121.8(3) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 121.4(2) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C12A 118.7(3) . . ?
C11 C12 H12 120.6 . . ?
C12A C12 H12 120.6 . . ?
C12 C12A C8A 118.7(2) . . ?
C12 C12A C12B 134.4(2) . . ?
C8A C12A C12B 106.9(2) . . ?
C7A C12B C12A 106.1(2) . . ?
C7A C12B C12C 126.0(2) . . ?
C12A C12B C12C 127.7(2) . . ?
C1 C12C C4A 118.5(2) . . ?
C1 C12C C12B 121.2(2) . . ?
C4A C12C C12B 120.3(2) . . ?
N14 N13 C7 106.87(19) . . ?
C15 N14 N13 122.8(2) . . ?
C15 N14 Cu1 118.58(15) . . ?
N13 N14 Cu1 118.16(14) . . ?
N14 C15 C16 112.6(2) . . ?
N14 C15 C29 125.2(2) . . ?
C16 C15 C29 122.2(2) . . ?
N17 C16 C21 120.8(2) . . ?
N17 C16 C15 115.35(19) . . ?
C21 C16 C15 123.9(2) . . ?
C18 N17 C16 119.3(2) . . ?
C18 N17 Cu1 127.20(16) . . ?
C16 N17 Cu1 113.46(15) . . ?
N17 C18 C19 123.3(2) . . ?
N17 C18 H18 118.3 . . ?
C19 C18 H18 118.3 . . ?
C18 C19 C20 117.3(2) . . ?
C18 C19 C22 121.1(2) . . ?
C20 C19 C22 121.6(2) . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C16 119.3(2) . . ?
C20 C21 H21 120.4 . . ?
C16 C21 H21 120.4 . . ?
N23 C22 C19 111.25(19) . . ?
N23 C22 H22A 109.4 . . ?
C19 C22 H22A 109.4 . . ?
N23 C22 H22B 109.4 . . ?
C19 C22 H22B 109.4 . . ?
H22A C22 H22B 108.0 . . ?
C28 N23 C22 111.35(18) . . ?
C28 N23 C24 108.99(19) . . ?
C22 N23 C24 111.34(18) . . ?
N23 C24 C25 109.1(2) . . ?
N23 C24 H24A 109.9 . . ?
C25 C24 H24A 109.9 . . ?
N23 C24 H24B 109.9 . . ?
C25 C24 H24B 109.9 . . ?
H24A C24 H24B 108.3 . . ?
O26 C25 C24 111.2(2) . . ?
O26 C25 H25A 109.4 . . ?
C24 C25 H25A 109.4 . . ?
O26 C25 H25B 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C27 O26 C25 110.51(19) . . ?
O26 C27 C28 111.1(2) . . ?
O26 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
O26 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N23 C28 C27 109.26(19) . . ?
N23 C28 H28A 109.8 . . ?
C27 C28 H28A 109.8 . . ?
N23 C28 H28B 109.8 . . ?
C27 C28 H28B 109.8 . . ?
H28A C28 H28B 108.3 . . ?
C15 C29 H29A 109.5 . . ?
C15 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C15 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N36 Cu2 N44 79.77(8) . . ?
N36 Cu2 N47 159.10(8) . . ?
N44 Cu2 N47 80.52(8) . . ?
N36 Cu2 Cl2 101.83(6) . . ?
N44 Cu2 Cl2 172.88(6) . . ?
N47 Cu2 Cl2 98.58(6) . . ?
C32 C31 C42C 121.6(2) . . ?
C32 C31 H31 119.2 . . ?
C42C C31 H31 119.2 . . ?
C31 C32 C33 119.6(2) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C34A 121.3(2) . . ?
C33 C34 H34 119.3 . . ?
C34A C34 H34 119.3 . . ?
C34 C34A C42C 119.2(2) . . ?
C34 C34A C35 121.8(2) . . ?
C42C C34A C35 118.9(2) . . ?
N36 C35 C34A 112.22(19) . . ?
N36 C35 H35A 109.2 . . ?
C34A C35 H35A 109.2 . . ?
N36 C35 H35B 109.2 . . ?
C34A C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C37 N36 C35 119.48(19) . . ?
C37 N36 Cu2 112.18(15) . . ?
C35 N36 Cu2 128.20(15) . . ?
N36 C37 N43 122.7(2) . . ?
N36 C37 C37A 121.7(2) . . ?
N43 C37 C37A 115.52(19) . . ?
N38 C37A C42B 110.45(19) . . ?
N38 C37A C37 120.1(2) . . ?
C42B C37A C37 128.6(2) . . ?
C37A N38 C38A 108.55(19) . . ?
C37A N38 H38 125.7 . . ?
C38A N38 H38 125.7 . . ?
C40 C39 C38A 116.9(2) . . ?
C40 C39 H39 121.6 . . ?
C38A C39 H39 121.6 . . ?
C39 C40 C41 121.3(2) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C42 C41 C40 121.3(2) . . ?
C42 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C41 C42 C42A 118.8(2) . . ?
C41 C42 H42 120.6 . . ?
C42A C42 H42 120.6 . . ?
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
O56 C55 1.413(4) . ?
O56 C57 1.418(4) . ?
C57 C58 1.513(4) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 N53 1.454(3) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C59 C45 1.486(3) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
O1 H1A 0.8696 . ?
O1 H1B 0.8704 . ?
C42A C42 1.403(3) . ?
C42A C38A 1.403(3) . ?
C42A C42B 1.446(3) . ?
C42B C37A 1.388(3) . ?
C42B C42C 1.458(3) . ?
C42C C31 1.406(3) . ?
C42C C34A 1.414(3) . ?
N43 C37 1.357(3) . ?
N43 N44 1.373(2) . ?
N44 C45 1.293(3) . ?
N44 Cu2 1.9449(19) . ?
C45 C46 1.472(3) . ?
C46 N47 1.352(3) . ?
C46 C51 1.391(3) . ?
N47 C48 1.338(3) . ?
N47 Cu2 2.0014(19) . ?
C48 C49 1.400(3) . ?
C48 H48 0.9500 . ?
C49 C50 1.368(4) . ?
C49 C52 1.517(3) . ?
C50 C51 1.397(3) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 N53 1.456(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
N53 C54 1.474(3) . ?
C54 C55 1.504(4) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C38A N38 1.385(3) . ?
C38A C39 1.398(3) . ?
Cu1 N6 1.9407(19) . ?
Cu1 N14 1.969(2) . ?
Cu1 N17 2.0107(18) . ?
Cu1 Cl1 2.2475(7) . ?
C1 C2 1.382(4) . ?
C1 C12C 1.400(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.372(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(4) . ?
C3 H3 0.9500 . ?
C4 C4A 1.388(4) . ?
C4 H4 0.9500 . ?
C4A C12C 1.402(3) . ?
C4A C5 1.513(3) . ?
C5 N6 1.476(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
N6 C7 1.305(3) . ?
C7 N13 1.374(3) . ?
C7 C7A 1.475(3) . ?
C7A N8 1.368(3) . ?
C7A C12B 1.386(3) . ?
N8 C8A 1.376(3) . ?
N8 H8 0.8800 . ?
C8A C9 1.388(4) . ?
C8A C12A 1.411(4) . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(4) . ?
C11 H11 0.9500 . ?
C12 C12A 1.410(3) . ?
C12 H12 0.9500 . ?
C12A C12B 1.443(3) . ?
C12B C12C 1.464(3) . ?
N13 N14 1.364(3) . ?
N14 C15 1.302(3) . ?
C15 C16 1.479(3) . ?
C15 C29 1.485(3) . ?
C16 N17 1.353(3) . ?
C16 C21 1.394(3) . ?
N17 C18 1.337(3) . ?
C18 C19 1.389(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(3) . ?
C19 C22 1.506(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 N23 1.462(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N23 C28 1.460(3) . ?
N23 C24 1.463(3) . ?
C24 C25 1.500(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 O26 1.434(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
O26 C27 1.430(3) . ?
C27 C28 1.501(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
Cu2 N36 1.9334(18) . ?
Cu2 Cl2 2.2196(7) . ?
C31 C32 1.381(4) . ?
C31 H31 0.9500 . ?
C32 C33 1.388(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(4) . ?
C33 H33 0.9500 . ?
C34 C34A 1.391(4) . ?
C34 H34 0.9500 . ?
C34A C35 1.500(3) . ?
C35 N36 1.462(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
N36 C37 1.323(3) . ?
C37 C37A 1.470(3) . ?
C37A N38 1.370(3) . ?
N38 H38 0.8800 . ?
C39 C40 1.376(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.404(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.384(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
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
C59 H59A O1 0.98 2.44 3.238(3) 138.8 1_554
O1 H1A Cl1 0.87 2.58 3.246(2) 134.6 .
C48 H48 Cl2 0.95 2.79 3.350(3) 118.8 .
C5 H5A Cl1 0.99 2.89 3.437(3) 115.7 .
N8 H8 O1 0.88 2.25 2.973(3) 139.1 1_554
C18 H18 Cl1 0.95 2.82 3.377(2) 118.3 .
C22 H22A N13 0.99 2.68 3.371(3) 127.5 3_565
C29 H29A N43 0.98 2.52 3.397(3) 149.0 .
C29 H29B Cl1 0.98 2.76 3.734(3) 176.3 3_565
C29 H29C O1 0.98 2.63 3.538(4) 154.4 1_554
C35 H35A Cl2 0.99 2.77 3.450(2) 126.0 .
N38 H38 O26 0.88 2.06 2.810(3) 141.9 1_554
C39 H39 O26 0.95 2.62 3.262(3) 125.5 1_554
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
C55 O56 C57 C58 59.8(3) . . . . ?
O56 C57 C58 N53 -58.5(3) . . . . ?
C42 C42A C42B C37A 179.4(3) . . . . ?
C38A C42A C42B C37A -0.6(3) . . . . ?
C42 C42A C42B C42C -10.7(5) . . . . ?
C38A C42A C42B C42C 169.3(2) . . . . ?
C37A C42B C42C C31 142.8(2) . . . . ?
C42A C42B C42C C31 -25.1(4) . . . . ?
C37A C42B C42C C34A -32.2(4) . . . . ?
C42A C42B C42C C34A 159.9(2) . . . . ?
C37 N43 N44 C45 -173.2(2) . . . . ?
C37 N43 N44 Cu2 3.1(2) . . . . ?
N43 N44 C45 C46 176.5(2) . . . . ?
Cu2 N44 C45 C46 0.3(3) . . . . ?
N43 N44 C45 C59 -0.4(4) . . . . ?
Cu2 N44 C45 C59 -176.70(19) . . . . ?
N44 C45 C46 N47 -1.5(3) . . . . ?
C59 C45 C46 N47 175.6(2) . . . . ?
N44 C45 C46 C51 -178.8(2) . . . . ?
C59 C45 C46 C51 -1.7(4) . . . . ?
C51 C46 N47 C48 2.0(3) . . . . ?
C45 C46 N47 C48 -175.3(2) . . . . ?
C51 C46 N47 Cu2 179.35(18) . . . . ?
C45 C46 N47 Cu2 2.0(3) . . . . ?
C46 N47 C48 C49 0.8(4) . . . . ?
Cu2 N47 C48 C49 -176.04(18) . . . . ?
N47 C48 C49 C50 -3.0(4) . . . . ?
N47 C48 C49 C52 171.0(2) . . . . ?
C48 C49 C50 C51 2.4(4) . . . . ?
C52 C49 C50 C51 -171.3(2) . . . . ?
N47 C46 C51 C50 -2.6(4) . . . . ?
C45 C46 C51 C50 174.5(2) . . . . ?
C49 C50 C51 C46 0.3(4) . . . . ?
C50 C49 C52 N53 -102.0(3) . . . . ?
C48 C49 C52 N53 84.4(3) . . . . ?
C57 C58 N53 C52 174.2(2) . . . . ?
C57 C58 N53 C54 55.4(3) . . . . ?
C49 C52 N53 C58 74.3(3) . . . . ?
C49 C52 N53 C54 -166.5(2) . . . . ?
C58 N53 C54 C55 -55.9(3) . . . . ?
C52 N53 C54 C55 -176.5(2) . . . . ?
C57 O56 C55 C54 -61.1(3) . . . . ?
N53 C54 C55 O56 60.0(3) . . . . ?
C42 C42A C38A N38 -179.2(2) . . . . ?
C42B C42A C38A N38 0.8(3) . . . . ?
C42 C42A C38A C39 0.7(4) . . . . ?
C42B C42A C38A C39 -179.4(2) . . . . ?
C12C C1 C2 C3 0.5(4) . . . . ?
C1 C2 C3 C4 0.3(4) . . . . ?
C2 C3 C4 C4A -0.7(4) . . . . ?
C3 C4 C4A C12C 0.3(4) . . . . ?
C3 C4 C4A C5 179.1(2) . . . . ?
C4 C4A C5 N6 -108.7(3) . . . . ?
C12C C4A C5 N6 70.1(3) . . . . ?
C4A C5 N6 C7 -73.6(3) . . . . ?
C4A C5 N6 Cu1 101.4(2) . . . . ?
C5 N6 C7 N13 -178.6(2) . . . . ?
Cu1 N6 C7 N13 5.7(3) . . . . ?
C5 N6 C7 C7A 6.3(4) . . . . ?
Cu1 N6 C7 C7A -169.46(18) . . . . ?
N6 C7 C7A N8 -152.0(2) . . . . ?
N13 C7 C7A N8 32.5(3) . . . . ?
N6 C7 C7A C12B 37.5(4) . . . . ?
N13 C7 C7A C12B -138.0(2) . . . . ?
C12B C7A N8 C8A -1.5(3) . . . . ?
C7 C7A N8 C8A -173.4(2) . . . . ?
C7A N8 C8A C9 -178.6(3) . . . . ?
C7A N8 C8A C12A 1.0(3) . . . . ?
N8 C8A C9 C10 178.9(3) . . . . ?
C12A C8A C9 C10 -0.6(4) . . . . ?
C8A C9 C10 C11 0.6(4) . . . . ?
C9 C10 C11 C12 -0.4(4) . . . . ?
C10 C11 C12 C12A 0.2(4) . . . . ?
C11 C12 C12A C8A -0.2(4) . . . . ?
C11 C12 C12A C12B -178.9(3) . . . . ?
N8 C8A C12A C12 -179.2(2) . . . . ?
C9 C8A C12A C12 0.5(4) . . . . ?
N8 C8A C12A C12B -0.2(3) . . . . ?
C9 C8A C12A C12B 179.5(2) . . . . ?
N8 C7A C12B C12A 1.4(3) . . . . ?
C7 C7A C12B C12A 172.8(2) . . . . ?
N8 C7A C12B C12C -173.3(2) . . . . ?
C7 C7A C12B C12C -1.8(4) . . . . ?
C12 C12A C12B C7A 178.0(3) . . . . ?
C8A C12A C12B C7A -0.7(3) . . . . ?
C12 C12A C12B C12C -7.4(5) . . . . ?
C8A C12A C12B C12C 173.8(2) . . . . ?
C2 C1 C12C C4A -0.9(4) . . . . ?
C2 C1 C12C C12B -177.2(2) . . . . ?
C4 C4A C12C C1 0.5(4) . . . . ?
C5 C4A C12C C1 -178.3(2) . . . . ?
C4 C4A C12C C12B 176.9(2) . . . . ?
C5 C4A C12C C12B -2.0(3) . . . . ?
C7A C12B C12C C1 140.5(3) . . . . ?
C12A C12B C12C C1 -32.9(4) . . . . ?
C7A C12B C12C C4A -35.7(4) . . . . ?
C12A C12B C12C C4A 150.8(2) . . . . ?
N6 C7 N13 N14 -4.2(3) . . . . ?
C7A C7 N13 N14 171.25(19) . . . . ?
C7 N13 N14 C15 -171.6(2) . . . . ?
C7 N13 N14 Cu1 0.7(2) . . . . ?
N13 N14 C15 C16 173.9(2) . . . . ?
Cu1 N14 C15 C16 1.6(3) . . . . ?
N13 N14 C15 C29 -3.8(4) . . . . ?
Cu1 N14 C15 C29 -176.07(19) . . . . ?
N14 C15 C16 N17 -1.1(3) . . . . ?
C29 C15 C16 N17 176.7(2) . . . . ?
N14 C15 C16 C21 179.6(2) . . . . ?
C29 C15 C16 C21 -2.6(4) . . . . ?
C21 C16 N17 C18 2.0(3) . . . . ?
C15 C16 N17 C18 -177.3(2) . . . . ?
C21 C16 N17 Cu1 179.46(18) . . . . ?
C15 C16 N17 Cu1 0.1(3) . . . . ?
C16 N17 C18 C19 -0.5(4) . . . . ?
Cu1 N17 C18 C19 -177.53(18) . . . . ?
N17 C18 C19 C20 -0.9(4) . . . . ?
N17 C18 C19 C22 176.9(2) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C22 C19 C20 C21 -177.1(2) . . . . ?
C19 C20 C21 C16 0.8(4) . . . . ?
N17 C16 C21 C20 -2.2(4) . . . . ?
C15 C16 C21 C20 177.1(2) . . . . ?
C18 C19 C22 N23 121.0(2) . . . . ?
C20 C19 C22 N23 -61.3(3) . . . . ?
C19 C22 N23 C28 -72.7(3) . . . . ?
C19 C22 N23 C24 165.4(2) . . . . ?
C28 N23 C24 C25 59.7(2) . . . . ?
C22 N23 C24 C25 -177.0(2) . . . . ?
N23 C24 C25 O26 -58.7(3) . . . . ?
C24 C25 O26 C27 57.3(3) . . . . ?
C25 O26 C27 C28 -57.1(3) . . . . ?
C22 N23 C28 C27 177.01(19) . . . . ?
C24 N23 C28 C27 -59.8(2) . . . . ?
O26 C27 C28 N23 58.8(3) . . . . ?
C34A C42C C31 C32 1.6(4) . . . . ?
C42B C42C C31 C32 -173.6(2) . . . . ?
C42C C31 C32 C33 0.9(4) . . . . ?
C31 C32 C33 C34 -1.2(4) . . . . ?
C32 C33 C34 C34A -0.9(4) . . . . ?
C33 C34 C34A C42C 3.4(4) . . . . ?
C33 C34 C34A C35 -178.8(2) . . . . ?
C31 C42C C34A C34 -3.6(3) . . . . ?
C42B C42C C34A C34 171.5(2) . . . . ?
C31 C42C C34A C35 178.5(2) . . . . ?
C42B C42C C34A C35 -6.4(3) . . . . ?
C34 C34A C35 N36 -105.6(3) . . . . ?
C42C C34A C35 N36 72.2(3) . . . . ?
C34A C35 N36 C37 -72.4(3) . . . . ?
C34A C35 N36 Cu2 112.3(2) . . . . ?
C35 N36 C37 N43 -176.5(2) . . . . ?
Cu2 N36 C37 N43 -0.6(3) . . . . ?
C35 N36 C37 C37A 6.8(3) . . . . ?
Cu2 N36 C37 C37A -177.27(18) . . . . ?
N44 N43 C37 N36 -1.6(3) . . . . ?
N44 N43 C37 C37A 175.29(19) . . . . ?
C42A C42B C37A N38 0.2(3) . . . . ?
C42C C42B C37A N38 -170.0(2) . . . . ?
C42A C42B C37A C37 169.7(2) . . . . ?
C42C C42B C37A C37 -0.4(4) . . . . ?
N36 C37 C37A N38 -157.1(2) . . . . ?
N43 C37 C37A N38 26.0(3) . . . . ?
N36 C37 C37A C42B 34.2(4) . . . . ?
N43 C37 C37A C42B -142.7(3) . . . . ?
C42B C37A N38 C38A 0.3(3) . . . . ?
C37 C37A N38 C38A -170.3(2) . . . . ?
C39 C38A N38 C37A 179.5(2) . . . . ?
C42A C38A N38 C37A -0.7(3) . . . . ?
N38 C38A C39 C40 179.8(2) . . . . ?
C42A C38A C39 C40 -0.1(4) . . . . ?
C38A C39 C40 C41 -0.3(4) . . . . ?
C39 C40 C41 C42 0.1(4) . . . . ?
C40 C41 C42 C42A 0.5(4) . . . . ?
C38A C42A C42 C41 -0.9(4) . . . . ?
C42B C42A C42 C41 179.2(3) . . . . ?
