#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:19:23 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179055 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/17/4301796.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_4301796
loop_
_publ_author_name
'Tomasz Korzeniak'
'Cédric Desplanches'
'Robert Podgajny'
'Carlos Giménez-Saiz'
'Katarzyna Stadnicka'
'Michał Rams'
'Barbara Sieklucka'
_publ_section_title
;
Magnetostructural Correlations in CuII-NC-WVLinkage: The Case of
[CuII(diimine)]2+-[WV(CN)8]3-0D Assemblies
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2865
_journal_page_last               2872
_journal_paper_doi               10.1021/ic801989b
_journal_volume                  48
_journal_year                    2009
_chemical_formula_moiety
'(C64 H32 Cu2 N24 W2), 2(C36 H24 Cu N6), 2(Cl O4), 10(H2 O)'
_chemical_formula_sum            'C136 H100 Cl2 Cu4 N36 O18 W2'
_chemical_formula_weight         3219.28
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 120.315(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1598(2)
_cell_length_b                   33.8796(4)
_cell_length_c                   18.8642(2)
_cell_measurement_reflns_used    15640
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     6708.8(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
'HKL Denzo & Scalepack (Otwinowski & Minor 1997)'
;
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            30465
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    2.450
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prims
_exptl_crystal_F_000             3220
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         15427
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_gt           0.0436
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0567P)²+3.3109P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1024
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                10369
_reflns_number_total             15427
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801989b_si_002_1.cif
_cod_data_source_block           CuphenW
_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_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301796
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.712600(17) 0.404186(5) 0.565581(10) 0.03743(7) Uani 1 1 d . . .
N1 N 0.5470(4) 0.44591(12) 0.3838(2) 0.0514(10) Uani 1 1 d . . .
N2 N 0.6983(5) 0.33395(15) 0.4395(3) 0.0691(13) Uani 1 1 d . . .
N3 N 0.4179(4) 0.37022(14) 0.4790(3) 0.0610(12) Uani 1 1 d . . .
N4 N 0.7144(4) 0.32491(13) 0.6675(3) 0.0604(12) Uani 1 1 d . . .
N5 N 0.5571(4) 0.46652(12) 0.6188(3) 0.0539(11) Uani 1 1 d . . .
N6 N 0.9057(5) 0.43041(15) 0.7591(3) 0.0732(14) Uani 1 1 d . . .
N7 N 1.0045(4) 0.37453(14) 0.6206(3) 0.0660(13) Uani 1 1 d . . .
N8 N 0.8548(4) 0.48550(14) 0.5580(3) 0.0709(14) Uani 1 1 d . . .
C1 C 0.6030(5) 0.43160(14) 0.4464(3) 0.0464(11) Uani 1 1 d . . .
C2 C 0.7017(5) 0.35873(15) 0.4814(3) 0.0484(12) Uani 1 1 d . . .
C3 C 0.5203(5) 0.38147(14) 0.5093(3) 0.0438(11) Uani 1 1 d . . .
C4 C 0.7152(4) 0.35321(14) 0.6346(3) 0.0449(11) Uani 1 1 d . . .
C5 C 0.6069(4) 0.44500(14) 0.5976(3) 0.0425(11) Uani 1 1 d . . .
C6 C 0.8375(5) 0.42112(16) 0.6929(3) 0.0520(12) Uani 1 1 d . . .
C7 C 0.9033(5) 0.38432(14) 0.6009(3) 0.0490(12) Uani 1 1 d . . .
C8 C 0.8074(5) 0.45743(15) 0.5622(3) 0.0488(12) Uani 1 1 d . . .
Cu1 Cu 0.45164(6) 0.479754(18) 0.28598(3) 0.04755(15) Uani 1 1 d . . .
N9 N 0.6136(4) 0.49956(13) 0.2927(2) 0.0516(10) Uani 1 1 d . . .
N10 N 0.3754(4) 0.52387(12) 0.2008(2) 0.0481(10) Uani 1 1 d . . .
N11 N 0.3958(4) 0.43833(13) 0.1762(3) 0.0588(11) Uani 1 1 d . . .
N12 N 0.2827(4) 0.45657(12) 0.2654(2) 0.0494(10) Uani 1 1 d . . .
C9 C 0.7337(5) 0.48825(17) 0.3428(4) 0.0643(15) Uani 1 1 d . . .
H9 H 0.7494 0.4683 0.3806 0.077 Uiso 1 1 calc R . .
C10 C 0.8353(6) 0.5050(2) 0.3408(4) 0.0819(19) Uani 1 1 d . . .
H10 H 0.9174 0.4961 0.3770 0.098 Uiso 1 1 calc R . .
C11 C 0.8177(6) 0.5339(2) 0.2874(5) 0.085(2) Uani 1 1 d . . .
H11 H 0.8867 0.5450 0.2862 0.102 Uiso 1 1 calc R . .
C12 C 0.6918(7) 0.54735(19) 0.2328(4) 0.0727(17) Uani 1 1 d . . .
C13 C 0.5938(5) 0.52903(15) 0.2378(3) 0.0520(13) Uani 1 1 d . . .
C14 C 0.4636(5) 0.54200(15) 0.1882(3) 0.0502(12) Uani 1 1 d . . .
C15 C 0.4358(7) 0.57267(17) 0.1329(3) 0.0664(16) Uani 1 1 d . . .
C16 C 0.5355(9) 0.5904(2) 0.1262(5) 0.089(2) Uani 1 1 d . . .
H16 H 0.5160 0.6107 0.0886 0.107 Uiso 1 1 calc R . .
C17 C 0.6581(9) 0.5788(2) 0.1726(5) 0.095(2) Uani 1 1 d . . .
H17 H 0.7210 0.5909 0.1660 0.114 Uiso 1 1 calc R . .
C18 C 0.3082(9) 0.5854(2) 0.0893(4) 0.094(2) Uani 1 1 d . . .
H18 H 0.2844 0.6059 0.0517 0.112 Uiso 1 1 calc R . .
C19 C 0.2216(7) 0.5679(2) 0.1019(4) 0.086(2) Uani 1 1 d . . .
H19 H 0.1372 0.5762 0.0728 0.104 Uiso 1 1 calc R . .
C20 C 0.2572(6) 0.53665(17) 0.1594(3) 0.0664(16) Uani 1 1 d . . .
H20 H 0.1957 0.5250 0.1681 0.080 Uiso 1 1 calc R . .
C21 C 0.4485(7) 0.4306(2) 0.1315(4) 0.082(2) Uani 1 1 d . . .
H21 H 0.5286 0.4408 0.1472 0.099 Uiso 1 1 calc R . .
C22 C 0.3855(10) 0.4071(3) 0.0603(5) 0.104(3) Uani 1 1 d . . .
H22 H 0.4240 0.4025 0.0293 0.124 Uiso 1 1 calc R . .
C23 C 0.2738(10) 0.3918(2) 0.0372(5) 0.108(3) Uani 1 1 d . . .
H23 H 0.2339 0.3764 -0.0100 0.130 Uiso 1 1 calc R . .
C24 C 0.2132(7) 0.39838(18) 0.0827(4) 0.0775(19) Uani 1 1 d . . .
C25 C 0.2778(6) 0.42307(16) 0.1518(3) 0.0592(14) Uani 1 1 d . . .
C26 C 0.2214(5) 0.43138(14) 0.2004(3) 0.0511(12) Uani 1 1 d . . .
C27 C 0.1027(6) 0.41462(17) 0.1812(4) 0.0684(16) Uani 1 1 d . . .
C28 C 0.0416(7) 0.3890(2) 0.1107(4) 0.089(2) Uani 1 1 d . . .
H28 H -0.0357 0.3772 0.0972 0.107 Uiso 1 1 calc R . .
C29 C 0.0931(7) 0.3819(2) 0.0649(4) 0.091(2) Uani 1 1 d . . .
H29 H 0.0498 0.3656 0.0193 0.110 Uiso 1 1 calc R . .
C30 C 0.0539(6) 0.4234(2) 0.2309(5) 0.087(2) Uani 1 1 d . . .
H30 H -0.0235 0.4127 0.2200 0.104 Uiso 1 1 calc R . .
C31 C 0.1196(7) 0.4477(2) 0.2959(5) 0.088(2) Uani 1 1 d . . .
H31 H 0.0874 0.4535 0.3301 0.105 Uiso 1 1 calc R . .
C32 C 0.2327(6) 0.46379(17) 0.3116(4) 0.0667(16) Uani 1 1 d . . .
H32 H 0.2758 0.4804 0.3566 0.080 Uiso 1 1 calc R . .
Cu2 Cu 0.19910(5) 0.238364(17) 0.04728(3) 0.04487(15) Uani 1 1 d . . .
N13 N 0.0925(4) 0.24409(12) 0.1067(2) 0.0511(10) Uani 1 1 d . . .
N14 N 0.3037(4) 0.28478(12) 0.1411(2) 0.0482(10) Uani 1 1 d . . .
N15 N 0.0997(4) 0.27898(12) -0.0432(3) 0.0578(12) Uani 1 1 d . . .
N16 N 0.3179(5) 0.24320(12) -0.0063(3) 0.0566(11) Uani 1 1 d . . .
N17 N 0.0827(4) 0.18861(13) -0.0272(3) 0.0584(11) Uani 1 1 d . . .
N18 N 0.3040(4) 0.19182(12) 0.1161(3) 0.0509(10) Uani 1 1 d . . .
C33 C -0.0127(6) 0.22413(17) 0.0899(4) 0.0662(15) Uani 1 1 d . . .
H33 H -0.0442 0.2057 0.0476 0.079 Uiso 1 1 calc R . .
C34 C -0.0770(7) 0.2293(2) 0.1319(4) 0.0810(19) Uani 1 1 d . . .
H34 H -0.1494 0.2145 0.1182 0.097 Uiso 1 1 calc R . .
C35 C -0.0335(6) 0.2565(2) 0.1939(4) 0.0769(18) Uani 1 1 d . . .
H35 H -0.0761 0.2605 0.2226 0.092 Uiso 1 1 calc R . .
C36 C 0.0752(6) 0.27808(16) 0.2134(3) 0.0596(14) Uani 1 1 d . . .
C37 C 0.1325(7) 0.3069(2) 0.2792(4) 0.0764(18) Uani 1 1 d . . .
H37 H 0.0938 0.3119 0.3100 0.092 Uiso 1 1 calc R . .
C38 C 0.2363(8) 0.3262(2) 0.2969(3) 0.080(2) Uani 1 1 d . . .
H38 H 0.2696 0.3443 0.3399 0.096 Uiso 1 1 calc R . .
C39 C 0.2992(6) 0.31999(16) 0.2513(3) 0.0610(15) Uani 1 1 d . . .
C40 C 0.2484(5) 0.29229(14) 0.1871(3) 0.0480(12) Uani 1 1 d . . .
C41 C 0.1366(5) 0.27104(14) 0.1684(3) 0.0470(12) Uani 1 1 d . . .
C42 C 0.4105(6) 0.33875(18) 0.2681(4) 0.0696(16) Uani 1 1 d . . .
H42 H 0.4486 0.3565 0.3116 0.084 Uiso 1 1 calc R . .
C43 C 0.4646(6) 0.33178(19) 0.2226(4) 0.0762(18) Uani 1 1 d . . .
H43 H 0.5387 0.3449 0.2334 0.091 Uiso 1 1 calc R . .
C44 C 0.4078(5) 0.30442(17) 0.1586(4) 0.0628(15) Uani 1 1 d . . .
H44 H 0.4452 0.2999 0.1268 0.075 Uiso 1 1 calc R . .
C45 C -0.0117(6) 0.29475(17) -0.0633(4) 0.0742(18) Uani 1 1 d . . .
H45 H -0.0529 0.2869 -0.0353 0.089 Uiso 1 1 calc R . .
C46 C -0.0697(7) 0.3233(2) -0.1264(5) 0.096(3) Uani 1 1 d . . .
H46 H -0.1471 0.3347 -0.1389 0.115 Uiso 1 1 calc R . .
C47 C -0.0118(8) 0.3339(2) -0.1681(4) 0.099(3) Uani 1 1 d . . .
H47 H -0.0504 0.3528 -0.2093 0.119 Uiso 1 1 calc R . .
C48 C 0.1051(7) 0.31758(18) -0.1518(4) 0.081(2) Uani 1 1 d . . .
C49 C 0.1760(9) 0.3257(2) -0.1921(4) 0.092(3) Uani 1 1 d . . .
H49 H 0.1437 0.3442 -0.2342 0.110 Uiso 1 1 calc R . .
C50 C 0.2860(9) 0.3080(2) -0.1723(5) 0.097(2) Uani 1 1 d . . .
H50 H 0.3282 0.3147 -0.2002 0.117 Uiso 1 1 calc R . .
C51 C 0.3388(7) 0.2796(2) -0.1101(4) 0.0751(18) Uani 1 1 d . . .
C52 C 0.2745(6) 0.27116(17) -0.0664(3) 0.0621(15) Uani 1 1 d . . .
C53 C 0.1581(6) 0.28917(15) -0.0862(3) 0.0607(15) Uani 1 1 d . . .
C54 C 0.4499(8) 0.2593(2) -0.0881(5) 0.091(2) Uani 1 1 d . . .
H54 H 0.4951 0.2645 -0.1147 0.110 Uiso 1 1 calc R . .
C55 C 0.4923(8) 0.2324(2) -0.0285(5) 0.094(2) Uani 1 1 d . . .
H55 H 0.5671 0.2187 -0.0137 0.113 Uiso 1 1 calc R . .
C56 C 0.4246(6) 0.22465(18) 0.0118(4) 0.0709(17) Uani 1 1 d . . .
H56 H 0.4560 0.2057 0.0531 0.085 Uiso 1 1 calc R . .
C57 C -0.0306(7) 0.1875(2) -0.0948(4) 0.0789(19) Uani 1 1 d . . .
H57 H -0.0726 0.2112 -0.1173 0.095 Uiso 1 1 calc R . .
C58 C -0.0894(7) 0.1522(3) -0.1336(4) 0.089(2) Uani 1 1 d . . .
H58 H -0.1694 0.1524 -0.1809 0.107 Uiso 1 1 calc R . .
C59 C -0.0285(7) 0.1175(2) -0.1016(5) 0.087(2) Uani 1 1 d . . .
H59 H -0.0672 0.0938 -0.1269 0.104 Uiso 1 1 calc R . .
C60 C 0.0933(6) 0.11720(17) -0.0302(4) 0.0662(16) Uani 1 1 d . . .
C61 C 0.1656(8) 0.08247(18) 0.0061(5) 0.0794(19) Uani 1 1 d . . .
H61 H 0.1328 0.0580 -0.0174 0.095 Uiso 1 1 calc R . .
C62 C 0.2811(8) 0.08474(18) 0.0739(5) 0.081(2) Uani 1 1 d . . .
H62 H 0.3283 0.0617 0.0952 0.097 Uiso 1 1 calc R . .
C63 C 0.3334(6) 0.12115(16) 0.1142(4) 0.0601(15) Uani 1 1 d . . .
C64 C 0.2616(5) 0.15582(15) 0.0807(3) 0.0512(12) Uani 1 1 d . . .
C65 C 0.1418(6) 0.15401(15) 0.0053(3) 0.0537(13) Uani 1 1 d . . .
C66 C 0.4502(7) 0.1253(2) 0.1851(4) 0.0741(18) Uani 1 1 d . . .
H66 H 0.5014 0.1032 0.2081 0.089 Uiso 1 1 calc R . .
C67 C 0.4923(6) 0.1611(2) 0.2221(4) 0.0755(18) Uani 1 1 d . . .
H67 H 0.5698 0.1634 0.2708 0.091 Uiso 1 1 calc R . .
C68 C 0.4163(5) 0.19400(18) 0.1851(3) 0.0613(14) Uani 1 1 d . . .
H68 H 0.4452 0.2186 0.2095 0.074 Uiso 1 1 calc R . .
Cl1 Cl 0.6998(2) 0.35116(8) 0.11757(14) 0.1041(7) Uani 1 1 d D . .
O1A O 0.5790(11) 0.3460(4) 0.0389(6) 0.163(6) Uani 0.663(17) 1 d PDU A 1
O2A O 0.7156(13) 0.3892(3) 0.1433(13) 0.232(12) Uani 0.663(17) 1 d PD A 1
O3A O 0.6960(16) 0.3234(4) 0.1680(9) 0.201(8) Uani 0.663(17) 1 d PDU A 1
O4A O 0.7937(16) 0.3393(5) 0.0976(14) 0.237(9) Uani 0.663(17) 1 d PDU A 1
O1B O 0.676(3) 0.3777(8) 0.0591(13) 0.188(16) Uani 0.337(17) 1 d PD A 2
O2B O 0.8357(14) 0.3404(6) 0.1608(12) 0.125(9) Uani 0.337(17) 1 d PDU A 2
O3B O 0.681(2) 0.3694(8) 0.1808(10) 0.145(12) Uani 0.337(17) 1 d PD A 2
O4B O 0.634(3) 0.3158(7) 0.094(2) 0.288(19) Uani 0.337(17) 1 d PDU A 2
O1W O 0.7331(9) 0.18459(19) 0.4425(5) 0.178(3) Uani 1 1 d . . .
O2W O 0.6853(6) 0.25663(14) 0.3686(3) 0.1127(19) Uani 1 1 d . . .
O3W O 0.7043(6) 0.25138(14) 0.2307(3) 0.1135(19) Uani 1 1 d . . .
O4W O 0.114(2) 0.0130(6) 0.4161(12) 0.216(8) Uiso 0.50 1 d P . .
O5W O 0.0498(18) 0.0050(6) 0.4776(12) 0.222(8) Uiso 0.50 1 d P . .
O6W O 0.4149(18) -0.0057(6) 0.4726(12) 0.228(8) Uiso 0.50 1 d P B 1
O7W O 0.241(3) -0.0080(8) 0.4215(15) 0.270(10) Uiso 0.50 1 d P C 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'
W W -0.8490 6.8722 '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
C4 W1 C8 147.45(18) . . ?
C4 W1 C1 141.91(18) . . ?
C8 W1 C1 70.60(18) . . ?
C4 W1 C3 72.18(17) . . ?
C8 W1 C3 138.03(18) . . ?
C1 W1 C3 72.31(18) . . ?
C4 W1 C2 81.40(19) . . ?
C8 W1 C2 114.06(19) . . ?
C1 W1 C2 76.43(18) . . ?
C3 W1 C2 74.73(18) . . ?
C4 W1 C7 83.01(18) . . ?
C8 W1 C7 76.40(18) . . ?
C1 W1 C7 117.05(18) . . ?
C3 W1 C7 139.70(19) . . ?
C2 W1 C7 70.45(18) . . ?
C4 W1 C5 99.94(18) . . ?
C8 W1 C5 82.87(18) . . ?
C1 W1 C5 82.81(18) . . ?
C3 W1 C5 73.63(17) . . ?
C2 W1 C5 146.16(18) . . ?
C7 W1 C5 143.39(18) . . ?
C4 W1 C6 75.79(19) . . ?
C8 W1 C6 74.1(2) . . ?
C1 W1 C6 139.2(2) . . ?
C3 W1 C6 128.00(19) . . ?
C2 W1 C6 138.37(19) . . ?
C7 W1 C6 72.55(19) . . ?
C5 W1 C6 72.91(18) . . ?
C1 N1 Cu1 169.5(4) . . ?
N1 C1 W1 179.1(5) . . ?
N2 C2 W1 177.5(5) . . ?
N3 C3 W1 178.6(5) . . ?
N4 C4 W1 176.2(4) . . ?
N5 C5 W1 176.1(4) . . ?
N6 C6 W1 177.9(5) . . ?
N7 C7 W1 178.5(5) . . ?
N8 C8 W1 178.0(5) . . ?
N1 Cu1 N9 92.29(17) . . ?
N1 Cu1 N10 168.17(17) . . ?
N9 Cu1 N10 81.23(17) . . ?
N1 Cu1 N12 90.83(17) . . ?
N9 Cu1 N12 172.76(16) . . ?
N10 Cu1 N12 96.77(16) . . ?
N1 Cu1 N11 104.69(16) . . ?
N9 Cu1 N11 95.41(17) . . ?
N10 Cu1 N11 85.86(15) . . ?
N12 Cu1 N11 77.47(17) . . ?
C9 N9 C13 117.2(5) . . ?
C9 N9 Cu1 129.2(4) . . ?
C13 N9 Cu1 113.6(3) . . ?
C20 N10 C14 118.1(5) . . ?
C20 N10 Cu1 129.3(4) . . ?
C14 N10 Cu1 112.6(3) . . ?
C21 N11 C25 118.4(5) . . ?
C21 N11 Cu1 132.8(5) . . ?
C25 N11 Cu1 108.4(3) . . ?
C32 N12 C26 119.1(5) . . ?
C32 N12 Cu1 124.0(3) . . ?
C26 N12 Cu1 116.9(3) . . ?
N9 C9 C10 122.6(6) . . ?
N9 C9 H9 118.7 . . ?
C10 C9 H9 118.7 . . ?
C11 C10 C9 121.0(6) . . ?
C11 C10 H10 119.5 . . ?
C9 C10 H10 119.5 . . ?
C10 C11 C12 118.9(6) . . ?
C10 C11 H11 120.5 . . ?
C12 C11 H11 120.5 . . ?
C13 C12 C11 117.1(6) . . ?
C13 C12 C17 117.8(7) . . ?
C11 C12 C17 125.2(6) . . ?
N9 C13 C12 123.2(5) . . ?
N9 C13 C14 115.4(4) . . ?
C12 C13 C14 121.2(5) . . ?
N10 C14 C15 123.8(5) . . ?
N10 C14 C13 117.0(4) . . ?
C15 C14 C13 119.2(5) . . ?
C14 C15 C18 116.6(6) . . ?
C14 C15 C16 119.3(6) . . ?
C18 C15 C16 124.0(6) . . ?
C17 C16 C15 122.3(6) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C12 120.1(7) . . ?
C16 C17 H17 120.0 . . ?
C12 C17 H17 120.0 . . ?
C19 C18 C15 119.8(6) . . ?
C19 C18 H18 120.1 . . ?
C15 C18 H18 120.1 . . ?
C18 C19 C20 120.4(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N10 C20 C19 121.3(6) . . ?
N10 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
N11 C21 C22 121.0(7) . . ?
N11 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 120.7(7) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 116.2(7) . . ?
C25 C24 C29 118.2(6) . . ?
C23 C24 C29 125.6(7) . . ?
N11 C25 C24 122.4(6) . . ?
N11 C25 C26 118.2(4) . . ?
C24 C25 C26 119.3(6) . . ?
N12 C26 C25 118.7(5) . . ?
N12 C26 C27 120.3(5) . . ?
C25 C26 C27 121.0(5) . . ?
C30 C27 C26 118.3(5) . . ?
C30 C27 C28 124.2(6) . . ?
C26 C27 C28 117.4(6) . . ?
C29 C28 C27 121.3(7) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C28 C29 C24 122.7(6) . . ?
C28 C29 H29 118.7 . . ?
C24 C29 H29 118.7 . . ?
C31 C30 C27 119.3(6) . . ?
C31 C30 H30 120.3 . . ?
C27 C30 H30 120.3 . . ?
C30 C31 C32 120.6(6) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
N12 C32 C31 122.3(6) . . ?
N12 C32 H32 118.8 . . ?
C31 C32 H32 118.8 . . ?
N18 Cu2 N15 166.25(18) . . ?
N18 Cu2 N13 95.05(16) . . ?
N15 Cu2 N13 96.80(18) . . ?
N18 Cu2 N16 90.32(16) . . ?
N15 Cu2 N16 79.09(19) . . ?
N13 Cu2 N16 169.76(16) . . ?
N18 Cu2 N17 78.87(18) . . ?
N15 Cu2 N17 93.68(16) . . ?
N13 Cu2 N17 92.29(16) . . ?
N16 Cu2 N17 97.31(16) . . ?
N18 Cu2 N14 96.75(16) . . ?
N15 Cu2 N14 92.76(16) . . ?
N13 Cu2 N14 76.68(16) . . ?
N16 Cu2 N14 94.05(16) . . ?
N17 Cu2 N14 167.82(15) . . ?
C33 N13 C41 117.3(5) . . ?
C33 N13 Cu2 126.9(4) . . ?
C41 N13 Cu2 115.8(3) . . ?
C44 N14 C40 117.9(4) . . ?
C44 N14 Cu2 130.3(4) . . ?
C40 N14 Cu2 111.8(3) . . ?
C45 N15 C53 119.5(5) . . ?
C45 N15 Cu2 126.9(4) . . ?
C53 N15 Cu2 113.6(4) . . ?
C56 N16 C52 117.6(5) . . ?
C56 N16 Cu2 130.4(4) . . ?
C52 N16 Cu2 112.0(4) . . ?
C57 N17 C65 118.0(5) . . ?
C57 N17 Cu2 131.3(4) . . ?
C65 N17 Cu2 110.7(4) . . ?
C68 N18 C64 118.5(5) . . ?
C68 N18 Cu2 125.8(4) . . ?
C64 N18 Cu2 114.9(3) . . ?
N13 C33 C34 123.6(6) . . ?
N13 C33 H33 118.2 . . ?
C34 C33 H33 118.2 . . ?
C35 C34 C33 119.4(6) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C34 C35 C36 119.1(6) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 H35 120.4 . . ?
C35 C36 C41 118.4(5) . . ?
C35 C36 C37 124.3(6) . . ?
C41 C36 C37 117.3(6) . . ?
C38 C37 C36 122.7(6) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
C37 C38 C39 121.0(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
C42 C39 C40 117.3(6) . . ?
C42 C39 C38 123.8(5) . . ?
C40 C39 C38 118.8(6) . . ?
N14 C40 C39 122.0(5) . . ?
N14 C40 C41 117.8(4) . . ?
C39 C40 C41 120.1(5) . . ?
N13 C41 C36 122.1(5) . . ?
N13 C41 C40 117.9(4) . . ?
C36 C41 C40 120.0(5) . . ?
C43 C42 C39 120.9(6) . . ?
C43 C42 H42 119.5 . . ?
C39 C42 H42 119.5 . . ?
C42 C43 C44 118.8(6) . . ?
C42 C43 H43 120.6 . . ?
C44 C43 H43 120.6 . . ?
N14 C44 C43 123.0(5) . . ?
N14 C44 H44 118.5 . . ?
C43 C44 H44 118.5 . . ?
N15 C45 C46 121.4(7) . . ?
N15 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C47 C46 C45 119.3(7) . . ?
C47 C46 H46 120.4 . . ?
C45 C46 H46 120.4 . . ?
C46 C47 C48 122.6(7) . . ?
C46 C47 H47 118.7 . . ?
C48 C47 H47 118.7 . . ?
C47 C48 C49 128.3(7) . . ?
C47 C48 C53 114.5(7) . . ?
C49 C48 C53 117.2(7) . . ?
C50 C49 C48 123.3(6) . . ?
C50 C49 H49 118.3 . . ?
C48 C49 H49 118.3 . . ?
C49 C50 C51 121.1(7) . . ?
C49 C50 H50 119.5 . . ?
C51 C50 H50 119.5 . . ?
C54 C51 C50 124.2(7) . . ?
C54 C51 C52 117.8(6) . . ?
C50 C51 C52 118.0(7) . . ?
N16 C52 C53 115.9(5) . . ?
N16 C52 C51 121.7(6) . . ?
C53 C52 C51 122.2(6) . . ?
N15 C53 C52 119.2(5) . . ?
N15 C53 C48 122.7(6) . . ?
C52 C53 C48 118.1(6) . . ?
C55 C54 C51 119.9(7) . . ?
C55 C54 H54 120.0 . . ?
C51 C54 H54 120.0 . . ?
C54 C55 C56 120.2(7) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
N16 C56 C55 122.7(6) . . ?
N16 C56 H56 118.6 . . ?
C55 C56 H56 118.6 . . ?
N17 C57 C58 122.6(7) . . ?
N17 C57 H57 118.7 . . ?
C58 C57 H57 118.7 . . ?
C59 C58 C57 119.2(7) . . ?
C59 C58 H58 120.4 . . ?
C57 C58 H58 120.4 . . ?
C58 C59 C60 120.2(7) . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C65 C60 C59 115.9(6) . . ?
C65 C60 C61 120.0(6) . . ?
C59 C60 C61 124.1(7) . . ?
C62 C61 C60 120.5(6) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C63 122.0(6) . . ?
C61 C62 H62 119.0 . . ?
C63 C62 H62 119.0 . . ?
C66 C63 C64 116.8(6) . . ?
C66 C63 C62 124.8(6) . . ?
C64 C63 C62 118.4(6) . . ?
N18 C64 C63 122.1(5) . . ?
N18 C64 C65 118.0(4) . . ?
C63 C64 C65 119.9(5) . . ?
N17 C65 C60 124.0(6) . . ?
N17 C65 C64 117.0(5) . . ?
C60 C65 C64 119.0(5) . . ?
C67 C66 C63 121.5(6) . . ?
C67 C66 H66 119.2 . . ?
C63 C66 H66 119.2 . . ?
C66 C67 C68 118.3(6) . . ?
C66 C67 H67 120.9 . . ?
C68 C67 H67 120.9 . . ?
N18 C68 C67 122.7(6) . . ?
N18 C68 H68 118.6 . . ?
C67 C68 H68 118.6 . . ?
O2A Cl1 O3A 117.3(10) . . ?
O1B Cl1 O4B 118.2(13) . . ?
O2A Cl1 O4A 111.9(9) . . ?
O3A Cl1 O4A 107.7(9) . . ?
O1B Cl1 O3B 109.5(12) . . ?
O4B Cl1 O3B 108.8(12) . . ?
O1B Cl1 O2B 109.6(11) . . ?
O4B Cl1 O2B 105.6(13) . . ?
O3B Cl1 O2B 104.3(10) . . ?
O2A Cl1 O1A 111.2(7) . . ?
O3A Cl1 O1A 104.6(8) . . ?
O4A Cl1 O1A 102.9(9) . . ?
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
W1 C4 2.154(5) . ?
W1 C8 2.159(5) . ?
W1 C1 2.161(5) . ?
W1 C3 2.164(5) . ?
W1 C2 2.168(5) . ?
W1 C7 2.171(5) . ?
W1 C5 2.170(5) . ?
W1 C6 2.174(5) . ?
N1 C1 1.132(6) . ?
N1 Cu1 1.976(4) . ?
N2 C2 1.139(6) . ?
N3 C3 1.142(6) . ?
N4 C4 1.145(6) . ?
N5 C5 1.141(6) . ?
N6 C6 1.140(6) . ?
N7 C7 1.141(6) . ?
N8 C8 1.135(6) . ?
Cu1 N9 2.023(4) . ?
Cu1 N10 2.042(4) . ?
Cu1 N12 2.045(4) . ?
Cu1 N11 2.302(4) . ?
N9 C9 1.334(7) . ?
N9 C13 1.370(6) . ?
N10 C20 1.315(6) . ?
N10 C14 1.358(6) . ?
N11 C21 1.318(7) . ?
N11 C25 1.369(7) . ?
N12 C32 1.314(6) . ?
N12 C26 1.365(6) . ?
C9 C10 1.377(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.342(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.421(9) . ?
C11 H11 0.9300 . ?
C12 C13 1.389(8) . ?
C12 C17 1.457(9) . ?
C13 C14 1.442(7) . ?
C14 C15 1.387(7) . ?
C15 C18 1.408(10) . ?
C15 C16 1.414(9) . ?
C16 C17 1.351(10) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.330(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.418(8) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.407(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.306(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.402(11) . ?
C23 H23 0.9300 . ?
C24 C25 1.408(8) . ?
C24 C29 1.436(10) . ?
C25 C26 1.423(7) . ?
C26 C27 1.418(8) . ?
C27 C30 1.370(9) . ?
C27 C28 1.441(9) . ?
C28 C29 1.319(10) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.355(9) . ?
C30 H30 0.9300 . ?
C31 C32 1.365(8) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
Cu2 N18 2.032(4) . ?
Cu2 N15 2.046(4) . ?
Cu2 N13 2.107(4) . ?
Cu2 N16 2.147(5) . ?
Cu2 N17 2.193(5) . ?
Cu2 N14 2.225(4) . ?
N13 C33 1.337(7) . ?
N13 C41 1.360(6) . ?
N14 C44 1.316(7) . ?
N14 C40 1.362(6) . ?
N15 C45 1.321(7) . ?
N15 C53 1.365(7) . ?
N16 C56 1.322(7) . ?
N16 C52 1.363(7) . ?
N17 C57 1.324(7) . ?
N17 C65 1.349(6) . ?
N18 C68 1.329(7) . ?
N18 C64 1.361(6) . ?
C33 C34 1.375(8) . ?
C33 H33 0.9300 . ?
C34 C35 1.368(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.388(8) . ?
C35 H35 0.9300 . ?
C36 C41 1.404(7) . ?
C36 C37 1.452(8) . ?
C37 C38 1.305(9) . ?
C37 H37 0.9300 . ?
C38 C39 1.426(9) . ?
C38 H38 0.9300 . ?
C39 C42 1.380(8) . ?
C39 C40 1.405(7) . ?
C40 C41 1.417(7) . ?
C42 C43 1.340(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.398(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C46 1.417(9) . ?
C45 H45 0.9300 . ?
C46 C47 1.342(11) . ?
C46 H46 0.9300 . ?
C47 C48 1.407(11) . ?
C47 H47 0.9300 . ?
C48 C49 1.434(10) . ?
C48 C53 1.439(8) . ?
C49 C50 1.336(10) . ?
C49 H49 0.9300 . ?
C50 C51 1.397(10) . ?
C50 H50 0.9300 . ?
C51 C54 1.377(10) . ?
C51 C52 1.424(8) . ?
C52 C53 1.407(8) . ?
C54 C55 1.334(10) . ?
C54 H54 0.9300 . ?
C55 C56 1.399(9) . ?
C55 H55 0.9300 . ?
C56 H56 0.9300 . ?
C57 C58 1.397(9) . ?
C57 H57 0.9300 . ?
C58 C59 1.358(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.413(9) . ?
C59 H59 0.9300 . ?
C60 C65 1.397(7) . ?
C60 C61 1.421(9) . ?
C61 C62 1.342(10) . ?
C61 H61 0.9300 . ?
C62 C63 1.420(9) . ?
C62 H62 0.9300 . ?
C63 C66 1.381(8) . ?
C63 C64 1.409(7) . ?
C64 C65 1.435(8) . ?
C66 C67 1.364(9) . ?
C66 H66 0.9300 . ?
C67 C68 1.390(8) . ?
C67 H67 0.9300 . ?
C68 H68 0.9300 . ?
Cl1 O1B 1.337(12) . ?
Cl1 O2A 1.356(10) . ?
Cl1 O3A 1.356(9) . ?
Cl1 O4B 1.385(14) . ?
Cl1 O4A 1.428(11) . ?
Cl1 O3B 1.459(12) . ?
Cl1 O2B 1.472(12) . ?
Cl1 O1A 1.480(9) . ?
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
C13 N9 C9 C10 0.1(8) . . . . ?
Cu1 N9 C9 C10 -179.1(5) . . . . ?
N9 C9 C10 C11 -0.1(10) . . . . ?
C9 C10 C11 C12 0.4(11) . . . . ?
C10 C11 C12 C13 -0.8(10) . . . . ?
C10 C11 C12 C17 179.0(7) . . . . ?
C9 N9 C13 C12 -0.5(8) . . . . ?
Cu1 N9 C13 C12 178.9(4) . . . . ?
C9 N9 C13 C14 -176.5(4) . . . . ?
Cu1 N9 C13 C14 2.8(5) . . . . ?
C11 C12 C13 N9 0.8(8) . . . . ?
C17 C12 C13 N9 -179.0(5) . . . . ?
C11 C12 C13 C14 176.6(5) . . . . ?
C17 C12 C13 C14 -3.2(8) . . . . ?
C20 N10 C14 C15 -1.4(7) . . . . ?
Cu1 N10 C14 C15 179.5(4) . . . . ?
C20 N10 C14 C13 176.4(5) . . . . ?
Cu1 N10 C14 C13 -2.8(5) . . . . ?
N9 C13 C14 N10 0.0(6) . . . . ?
C12 C13 C14 N10 -176.1(5) . . . . ?
N9 C13 C14 C15 177.8(5) . . . . ?
C12 C13 C14 C15 1.7(8) . . . . ?
N10 C14 C15 C18 0.9(8) . . . . ?
C13 C14 C15 C18 -176.8(5) . . . . ?
N10 C14 C15 C16 178.0(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C15 C16 C17 -0.8(10) . . . . ?
C18 C15 C16 C17 176.2(7) . . . . ?
C15 C16 C17 C12 -0.8(11) . . . . ?
C13 C12 C17 C16 2.8(10) . . . . ?
C11 C12 C17 C16 -177.0(7) . . . . ?
C14 C15 C18 C19 -0.4(10) . . . . ?
C16 C15 C18 C19 -177.4(7) . . . . ?
C15 C18 C19 C20 0.4(11) . . . . ?
C14 N10 C20 C19 1.3(8) . . . . ?
C18 C19 C20 N10 -0.9(10) . . . . ?
C25 N11 C21 C22 -0.1(9) . . . . ?
N11 C21 C22 C23 -1.1(12) . . . . ?
C21 C22 C23 C24 0.1(13) . . . . ?
C22 C23 C24 C25 2.0(12) . . . . ?
C22 C23 C24 C29 -177.6(8) . . . . ?
C21 N11 C25 C24 2.4(8) . . . . ?
C21 N11 C25 C26 179.8(5) . . . . ?
C23 C24 C25 N11 -3.3(9) . . . . ?
C29 C24 C25 N11 176.3(5) . . . . ?
C23 C24 C25 C26 179.3(6) . . . . ?
C29 C24 C25 C26 -1.1(9) . . . . ?
C32 N12 C26 C25 -178.6(5) . . . . ?
C32 N12 C26 C27 2.7(7) . . . . ?
N11 C25 C26 N12 5.0(7) . . . . ?
C24 C25 C26 N12 -177.5(5) . . . . ?
N11 C25 C26 C27 -176.3(5) . . . . ?
C24 C25 C26 C27 1.2(8) . . . . ?
N12 C26 C27 C30 -2.1(8) . . . . ?
C25 C26 C27 C30 179.3(6) . . . . ?
N12 C26 C27 C28 178.6(5) . . . . ?
C25 C26 C27 C28 -0.1(8) . . . . ?
C30 C27 C28 C29 179.6(7) . . . . ?
C26 C27 C28 C29 -1.1(10) . . . . ?
C27 C28 C29 C24 1.3(11) . . . . ?
C25 C24 C29 C28 -0.1(11) . . . . ?
C23 C24 C29 C28 179.4(7) . . . . ?
C26 C27 C30 C31 0.4(10) . . . . ?
C28 C27 C30 C31 179.7(7) . . . . ?
C27 C30 C31 C32 0.7(12) . . . . ?
C26 N12 C32 C31 -1.6(9) . . . . ?
C30 C31 C32 N12 -0.1(11) . . . . ?
C41 N13 C33 C34 -0.4(8) . . . . ?
Cu2 N13 C33 C34 179.6(5) . . . . ?
N13 C33 C34 C35 0.6(10) . . . . ?
C33 C34 C35 C36 -0.3(10) . . . . ?
C34 C35 C36 C41 -0.1(9) . . . . ?
C34 C35 C36 C37 -178.3(6) . . . . ?
C35 C36 C37 C38 178.7(6) . . . . ?
C41 C36 C37 C38 0.5(9) . . . . ?
C36 C37 C38 C39 0.4(10) . . . . ?
C37 C38 C39 C42 -178.5(6) . . . . ?
C37 C38 C39 C40 -0.7(9) . . . . ?
C44 N14 C40 C39 0.0(7) . . . . ?
C44 N14 C40 C41 -179.8(5) . . . . ?
C42 C39 C40 N14 -1.9(8) . . . . ?
C38 C39 C40 N14 -179.8(5) . . . . ?
C42 C39 C40 C41 177.9(5) . . . . ?
C38 C39 C40 C41 0.0(8) . . . . ?
C33 N13 C41 C36 -0.1(7) . . . . ?
C33 N13 C41 C40 179.7(5) . . . . ?
C35 C36 C41 N13 0.4(8) . . . . ?
C37 C36 C41 N13 178.7(5) . . . . ?
C35 C36 C41 C40 -179.5(5) . . . . ?
C37 C36 C41 C40 -1.2(7) . . . . ?
N14 C40 C41 N13 0.9(7) . . . . ?
C39 C40 C41 N13 -178.9(4) . . . . ?
N14 C40 C41 C36 -179.2(4) . . . . ?
C39 C40 C41 C36 1.0(7) . . . . ?
C40 C39 C42 C43 2.5(9) . . . . ?
C38 C39 C42 C43 -179.6(6) . . . . ?
C39 C42 C43 C44 -1.4(9) . . . . ?
C40 N14 C44 C43 1.3(8) . . . . ?
C42 C43 C44 N14 -0.6(9) . . . . ?
C53 N15 C45 C46 -2.6(8) . . . . ?
N15 C45 C46 C47 1.7(9) . . . . ?
C45 C46 C47 C48 0.2(11) . . . . ?
C46 C47 C48 C49 179.0(7) . . . . ?
C46 C47 C48 C53 -1.0(10) . . . . ?
C47 C48 C49 C50 -179.1(7) . . . . ?
C53 C48 C49 C50 0.9(10) . . . . ?
C48 C49 C50 C51 0.6(12) . . . . ?
C49 C50 C51 C54 178.1(7) . . . . ?
C49 C50 C51 C52 -2.4(11) . . . . ?
C56 N16 C52 C53 177.6(5) . . . . ?
C56 N16 C52 C51 1.8(8) . . . . ?
C54 C51 C52 N16 -2.1(9) . . . . ?
C50 C51 C52 N16 178.4(6) . . . . ?
C54 C51 C52 C53 -177.7(6) . . . . ?
C50 C51 C52 C53 2.8(9) . . . . ?
C45 N15 C53 C52 -177.7(5) . . . . ?
C45 N15 C53 C48 1.8(8) . . . . ?
N16 C52 C53 N15 2.4(7) . . . . ?
C51 C52 C53 N15 178.2(5) . . . . ?
N16 C52 C53 C48 -177.1(4) . . . . ?
C51 C52 C53 C48 -1.3(8) . . . . ?
C47 C48 C53 N15 0.0(8) . . . . ?
C49 C48 C53 N15 180.0(5) . . . . ?
C47 C48 C53 C52 179.5(5) . . . . ?
C49 C48 C53 C52 -0.5(8) . . . . ?
C50 C51 C54 C55 -179.2(7) . . . . ?
C52 C51 C54 C55 1.3(10) . . . . ?
C51 C54 C55 C56 -0.2(11) . . . . ?
C52 N16 C56 C55 -0.7(9) . . . . ?
C54 C55 C56 N16 -0.1(11) . . . . ?
C65 N17 C57 C58 -0.8(9) . . . . ?
N17 C57 C58 C59 -0.4(10) . . . . ?
C57 C58 C59 C60 -0.4(10) . . . . ?
C58 C59 C60 C65 2.3(9) . . . . ?
C58 C59 C60 C61 -177.9(6) . . . . ?
C65 C60 C61 C62 -0.6(9) . . . . ?
C59 C60 C61 C62 179.7(6) . . . . ?
C60 C61 C62 C63 2.7(10) . . . . ?
C61 C62 C63 C66 178.5(6) . . . . ?
C61 C62 C63 C64 -0.9(9) . . . . ?
C68 N18 C64 C63 -0.7(7) . . . . ?
C68 N18 C64 C65 -178.5(4) . . . . ?
C66 C63 C64 N18 -0.4(8) . . . . ?
C62 C63 C64 N18 179.1(5) . . . . ?
C66 C63 C64 C65 177.4(5) . . . . ?
C62 C63 C64 C65 -3.2(7) . . . . ?
C57 N17 C65 C60 3.0(8) . . . . ?
C57 N17 C65 C64 -177.1(5) . . . . ?
C59 C60 C65 N17 -3.7(8) . . . . ?
C61 C60 C65 N17 176.5(5) . . . . ?
C59 C60 C65 C64 176.4(5) . . . . ?
C61 C60 C65 C64 -3.4(8) . . . . ?
N18 C64 C65 N17 3.2(7) . . . . ?
C63 C64 C65 N17 -174.7(4) . . . . ?
N18 C64 C65 C60 -176.9(4) . . . . ?
C63 C64 C65 C60 5.2(7) . . . . ?
C64 C63 C66 C67 1.9(9) . . . . ?
C62 C63 C66 C67 -177.5(6) . . . . ?
C63 C66 C67 C68 -2.2(9) . . . . ?
C64 N18 C68 C67 0.3(8) . . . . ?
C66 C67 C68 N18 1.1(9) . . . . ?
