#------------------------------------------------------------------------------
#$Date: 2022-06-14 01:36:06 +0300 (Tue, 14 Jun 2022) $
#$Revision: 276007 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/50/7245063.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_7245063
loop_
_publ_author_name
'Merabet, Layachi'
'Vologzhanina, Anna V.'
'Setifi, Zouaoui'
'Kaboub, Lakhmissi'
'Setifi, Fatima'
_publ_section_title
;
 Topological motifs in dicyanamides of transition metals
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00485B
_journal_year                    2022
_chemical_formula_moiety         '0.17(C120 H96 Cu6 N60)'
_chemical_formula_sum            'C20 H16 Cu N10'
_chemical_formula_weight         459.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-11-02
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2022-04-01 deposited with the CCDC.	2022-05-11 downloaded from the CCDC.
;
_cell_angle_alpha                96.162(2)
_cell_angle_beta                 103.516(2)
_cell_angle_gamma                99.484(2)
_cell_formula_units_Z            6
_cell_length_a                   12.2316(6)
_cell_length_b                   13.1085(7)
_cell_length_c                   18.7874(10)
_cell_measurement_reflns_used    4369
_cell_measurement_temperature    170
_cell_measurement_theta_max      24.599
_cell_measurement_theta_min      3.017
_cell_volume                     2855.3(3)
_computing_cell_refinement       'APEX2 and SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      170
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Apex 2 CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            276637
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.066
_diffrn_reflns_theta_min         2.256
_exptl_absorpt_coefficient_mu    1.180
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       prism
_exptl_crystal_F_000             1410
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         19837
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0267P)²+30.7526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1258
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6463
_reflns_number_total             19837
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ce00485b3.cif
_cod_data_source_block           merabet_ma505_0m_a
_cod_database_code               7245063
_shelxl_version_number           2014-3
_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_max   0.933
_shelx_estimated_absorpt_t_min   0.726
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C15) \\sim Ueq, Uanis(C40) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.005
3.a Aromatic/amide H refined with riding coordinates:
 N20(H20), N22(H22), N24(H24), N26(H26), N28(H28), N30(H30), C17(H17),
 C18(H18), C19(H19), C20(H20A), C25(H25), C26(H26A), C27(H27), C28(H28A),
 C33(H33), C34(H34), C35(H35), C36(H36), C41(H41), C42(H42), C43(H43), C44(H44),
  C49(H49), C50(H50), C51(H51), C52(H52), C57(H57), C58(H58), C59(H59), C60(H60)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C30(H30A,H30B,H30C), C38(H38A,H38B,
 H38C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cu1 Cu 0.0000 0.0000 0.0000 0.00979(17) Uani 1 2 d S T P . .
Cu2 Cu 0.16668(6) 0.49996(6) 0.33334(4) 0.00999(11) Uani 1 1 d . . . . .
Cu3 Cu 0.66669(6) 0.99998(6) 0.33333(4) 0.01000(10) Uani 1 1 d . . . . .
Cu4 Cu 0.5000 0.5000 0.0000 0.00992(17) Uani 1 2 d S T P . .
N1 N 0.0204(4) 0.1428(4) 0.0668(3) 0.0130(9) Uani 1 1 d . . . . .
N2 N 0.0526(4) 0.3342(3) 0.1032(2) 0.0140(8) Uani 1 1 d . . . . .
N3 N 0.1607(4) 0.4311(3) 0.2262(3) 0.0128(8) Uani 1 1 d . . . . .
N4 N 0.0707(4) 0.3568(4) 0.3423(3) 0.0122(9) Uani 1 1 d . . . . .
N5 N 0.0114(4) 0.1657(4) 0.3327(3) 0.0143(9) Uani 1 1 d . . . . .
N6 N -0.1887(4) 0.0690(4) 0.3018(3) 0.0126(9) Uani 1 1 d . . . . .
N7 N 0.2632(4) 0.6433(4) 0.3246(3) 0.0129(8) Uani 1 1 d . . . . .
N8 N 0.3215(4) 0.8344(4) 0.3341(3) 0.0129(9) Uani 1 1 d . . . . .
N9 N 0.5219(4) 0.9308(3) 0.3651(3) 0.0122(8) Uani 1 1 d . . . . .
N10 N 0.6871(4) 1.1433(3) 0.4004(2) 0.0131(8) Uani 1 1 d . . . . .
N11 N 0.7193(4) 1.3348(4) 0.4365(3) 0.0130(9) Uani 1 1 d . . . . .
N12 N 0.8275(4) 1.4308(4) 0.5601(3) 0.0128(9) Uani 1 1 d . . . . .
N13 N 0.6463(4) 0.8569(4) 0.2661(2) 0.0130(8) Uani 1 1 d . . . . .
N14 N 0.6140(4) 0.6659(4) 0.2301(3) 0.0146(9) Uani 1 1 d . . . . .
N15 N 0.5058(4) 0.5691(3) 0.1070(2) 0.0129(8) Uani 1 1 d . . . . .
N16 N 0.4040(4) 0.3572(4) 0.0088(2) 0.0138(8) Uani 1 1 d . . . . .
N17 N 0.3446(4) 0.1654(3) -0.0009(3) 0.0143(9) Uani 1 1 d . . . . .
N18 N 0.1441(4) 0.0691(4) -0.0318(3) 0.0132(8) Uani 1 1 d . . . . .
N19 N 0.1120(4) -0.0590(3) 0.0823(2) 0.0100(7) Uani 1 1 d . . . . .
N20 N 0.2031(4) -0.0961(4) 0.1908(2) 0.0125(8) Uani 1 1 d . . . . .
H20 H 0.2191 -0.1013 0.2383 0.015 Uiso 1 1 calc R . . . .
N21 N 0.3134(4) 0.4414(3) 0.3805(2) 0.0094(8) Uani 1 1 d . . . . .
N22 N 0.4887(4) 0.4038(4) 0.4055(3) 0.0110(8) Uani 1 1 d . . . . .
H22 H 0.5575 0.3983 0.4008 0.013 Uiso 1 1 calc R . . . .
N23 N 0.0200(4) 0.5587(4) 0.2859(2) 0.0094(8) Uani 1 1 d . . . . .
N24 N -0.1549(4) 0.5962(4) 0.2616(2) 0.0137(8) Uani 1 1 d . . . . .
H24 H -0.2234 0.6017 0.2668 0.016 Uiso 1 1 calc R . . . .
N25 N 0.5549(4) 1.0588(3) 0.2513(2) 0.0076(8) Uani 1 1 d . . . . .
N26 N 0.4638(4) 1.0959(4) 0.1429(2) 0.0124(8) Uani 1 1 d . . . . .
H26 H 0.4473 1.1009 0.0954 0.015 Uiso 1 1 calc R . . . .
N27 N 0.7788(3) 0.9417(3) 0.4155(2) 0.0104(8) Uani 1 1 d . . . . .
N28 N 0.8697(4) 0.9033(4) 0.5238(3) 0.0128(8) Uani 1 1 d . . . . .
H28 H 0.8861 0.8977 0.5712 0.015 Uiso 1 1 calc R . . . .
N29 N 0.6470(4) 0.4413(3) 0.0471(2) 0.0098(7) Uani 1 1 d . . . . .
N30 N 0.8215(4) 0.4038(4) 0.0718(3) 0.0122(8) Uani 1 1 d . . . . .
H30 H 0.8903 0.3988 0.0670 0.015 Uiso 1 1 calc R . . . .
C1 C 0.0386(4) 0.2320(4) 0.0875(3) 0.0098(9) Uani 1 1 d . . . . .
C2 C 0.1113(4) 0.3811(4) 0.1692(3) 0.0105(9) Uani 1 1 d . . . . .
C3 C 0.0377(4) 0.2672(4) 0.3363(3) 0.0100(9) Uani 1 1 d . . . . .
C4 C -0.0963(4) 0.1185(4) 0.3158(3) 0.0106(9) Uani 1 1 d . . . . .
C5 C 0.2962(4) 0.7322(4) 0.3302(3) 0.0108(9) Uani 1 1 d . . . . .
C6 C 0.4304(4) 0.8812(4) 0.3514(3) 0.0103(9) Uani 1 1 d . . . . .
C7 C 0.7055(4) 1.2330(4) 0.4205(3) 0.0112(9) Uani 1 1 d . . . . .
C8 C 0.7781(4) 1.3811(4) 0.5031(3) 0.0112(9) Uani 1 1 d . . . . .
C9 C 0.6278(4) 0.7679(4) 0.2466(3) 0.0102(9) Uani 1 1 d . . . . .
C10 C 0.5547(4) 0.6186(4) 0.1635(3) 0.0102(9) Uani 1 1 d . . . . .
C11 C 0.3712(4) 0.2679(4) 0.0034(3) 0.0108(9) Uani 1 1 d . . . . .
C12 C 0.2367(4) 0.1189(4) -0.0179(3) 0.0112(9) Uani 1 1 d . . . . .
C13 C 0.1138(4) -0.0574(4) 0.1530(3) 0.0111(9) Uani 1 1 d . . . . .
C14 C 0.0293(5) -0.0220(5) 0.1909(3) 0.0155(10) Uani 1 1 d . . . . .
H14A H 0.0047 0.0389 0.1709 0.023 Uiso 1 1 calc GR . . . .
H14B H 0.0650 -0.0029 0.2442 0.023 Uiso 1 1 calc GR . . . .
H14C H -0.0375 -0.0788 0.1827 0.023 Uiso 1 1 calc GR . . . .
C15 C 0.2644(4) -0.1262(4) 0.1411(3) 0.0116(9) Uani 1 1 d . U . . .
C16 C 0.2062(4) -0.1024(4) 0.0730(3) 0.0104(9) Uani 1 1 d . . . . .
C17 C 0.2456(4) -0.1250(4) 0.0098(3) 0.0104(10) Uani 1 1 d . . . . .
H17 H 0.2074 -0.1105 -0.0371 0.012 Uiso 1 1 calc R . . . .
C18 C 0.3428(4) -0.1695(4) 0.0181(3) 0.0168(9) Uani 1 1 d . . . . .
H18 H 0.3714 -0.1855 -0.0238 0.020 Uiso 1 1 calc R . . . .
C19 C 0.3993(5) -0.1914(5) 0.0873(3) 0.0156(11) Uani 1 1 d . . . . .
H19 H 0.4658 -0.2212 0.0912 0.019 Uiso 1 1 calc R . . . .
C20 C 0.3608(5) -0.1706(5) 0.1499(3) 0.0148(10) Uani 1 1 d . . . . .
H20A H 0.3987 -0.1860 0.1966 0.018 Uiso 1 1 calc R . . . .
C21 C 0.4093(4) 0.4430(4) 0.3581(3) 0.0099(10) Uani 1 1 d . . . . .
C22 C 0.4317(5) 0.4781(4) 0.2894(3) 0.0158(10) Uani 1 1 d . . . . .
H22A H 0.4046 0.4193 0.2486 0.024 Uiso 1 1 calc GR . . . .
H22B H 0.5143 0.5031 0.2970 0.024 Uiso 1 1 calc GR . . . .
H22C H 0.3911 0.5349 0.2772 0.024 Uiso 1 1 calc GR . . . .
C23 C 0.4422(4) 0.3742(4) 0.4617(3) 0.0124(9) Uani 1 1 d . . . . .
C24 C 0.3320(4) 0.3980(4) 0.4464(3) 0.0117(9) Uani 1 1 d . . . . .
C25 C 0.2620(4) 0.3751(4) 0.4937(3) 0.0144(9) Uani 1 1 d . . . . .
H25 H 0.1868 0.3897 0.4839 0.017 Uiso 1 1 calc R . . . .
C26 C 0.3047(5) 0.3305(4) 0.5554(3) 0.0149(10) Uani 1 1 d . . . . .
H26A H 0.2580 0.3143 0.5882 0.018 Uiso 1 1 calc R . . . .
C27 C 0.4164(5) 0.3089(4) 0.5705(3) 0.0174(11) Uani 1 1 d . . . . .
H27 H 0.4437 0.2792 0.6136 0.021 Uiso 1 1 calc R . . . .
C28 C 0.4870(5) 0.3296(5) 0.5242(3) 0.0133(11) Uani 1 1 d . . . . .
H28A H 0.5620 0.3145 0.5340 0.016 Uiso 1 1 calc R . . . .
C29 C -0.0754(4) 0.5569(4) 0.3087(3) 0.0123(9) Uani 1 1 d . . . . .
C30 C -0.0971(5) 0.5217(5) 0.3775(3) 0.0144(10) Uani 1 1 d . . . . .
H30A H -0.0582 0.4634 0.3886 0.022 Uiso 1 1 calc GR . . . .
H30B H -0.1797 0.4987 0.3707 0.022 Uiso 1 1 calc GR . . . .
H30C H -0.0675 0.5798 0.4187 0.022 Uiso 1 1 calc GR . . . .
C31 C 0.0011(4) 0.6023(4) 0.2204(3) 0.0090(9) Uani 1 1 d . . . . .
C32 C -0.1098(4) 0.6261(4) 0.2039(3) 0.0118(9) Uani 1 1 d . . . . .
C33 C -0.1533(5) 0.6705(4) 0.1427(3) 0.0151(10) Uani 1 1 d . . . . .
H33 H -0.2280 0.6862 0.1335 0.018 Uiso 1 1 calc R . . . .
C34 C -0.0840(5) 0.6912(5) 0.0952(3) 0.0160(11) Uani 1 1 d . . . . .
H34 H -0.1119 0.7206 0.0521 0.019 Uiso 1 1 calc R . . . .
C35 C 0.0271(5) 0.6692(4) 0.1100(3) 0.0152(10) Uani 1 1 d . . . . .
H35 H 0.0733 0.6846 0.0768 0.018 Uiso 1 1 calc R . . . .
C36 C 0.0715(5) 0.6249(4) 0.1727(3) 0.0119(10) Uani 1 1 d . . . . .
H36 H 0.1468 0.6107 0.1825 0.014 Uiso 1 1 calc R . . . .
C37 C 0.5533(5) 1.0572(4) 0.1802(3) 0.0091(10) Uani 1 1 d . . . . .
C38 C 0.6370(5) 1.0220(5) 0.1423(3) 0.0156(10) Uani 1 1 d . . . . .
H38A H 0.7033 1.0790 0.1500 0.023 Uiso 1 1 calc GR . . . .
H38B H 0.6008 1.0021 0.0892 0.023 Uiso 1 1 calc GR . . . .
H38C H 0.6622 0.9615 0.1627 0.023 Uiso 1 1 calc GR . . . .
C39 C 0.4617(4) 1.1025(4) 0.2609(3) 0.0096(9) Uani 1 1 d . . . . .
C40 C 0.4032(4) 1.1258(4) 0.1924(3) 0.0107(9) Uani 1 1 d . U . . .
C41 C 0.3061(5) 1.1703(4) 0.1833(3) 0.0150(10) Uani 1 1 d . . . . .
H41 H 0.2685 1.1857 0.1366 0.018 Uiso 1 1 calc R . . . .
C42 C 0.2668(5) 1.1909(4) 0.2460(3) 0.0168(10) Uani 1 1 d . . . . .
H42 H 0.2002 1.2206 0.2422 0.020 Uiso 1 1 calc R . . . .
C43 C 0.3237(5) 1.1687(4) 0.3151(3) 0.0126(10) Uani 1 1 d . . . . .
H43 H 0.2951 1.1841 0.3570 0.015 Uiso 1 1 calc R . . . .
C44 C 0.4210(4) 1.1248(4) 0.3233(3) 0.0139(9) Uani 1 1 d . . . . .
H44 H 0.4590 1.1102 0.3702 0.017 Uiso 1 1 calc R . . . .
C45 C 0.7803(4) 0.9424(4) 0.4867(3) 0.0120(9) Uani 1 1 d . . . . .
C46 C 0.6960(5) 0.9783(4) 0.5241(3) 0.0145(10) Uani 1 1 d . . . . .
H46A H 0.6643 1.0331 0.4994 0.022 Uiso 1 1 calc GR . . . .
H46B H 0.7342 1.0063 0.5761 0.022 Uiso 1 1 calc GR . . . .
H46C H 0.6339 0.9192 0.5215 0.022 Uiso 1 1 calc GR . . . .
C47 C 0.9302(4) 0.8741(4) 0.4743(3) 0.0119(9) Uani 1 1 d . . . . .
C48 C 0.8727(4) 0.8975(4) 0.4062(3) 0.0103(9) Uani 1 1 d . . . . .
C49 C 0.9122(5) 0.8748(4) 0.3431(3) 0.0125(10) Uani 1 1 d . . . . .
H49 H 0.8739 0.8888 0.2961 0.015 Uiso 1 1 calc R . . . .
C50 C 1.0095(5) 0.8309(4) 0.3521(3) 0.0135(10) Uani 1 1 d . . . . .
H50 H 1.0383 0.8156 0.3103 0.016 Uiso 1 1 calc R . . . .
C51 C 1.0665(5) 0.8084(4) 0.4205(3) 0.0163(10) Uani 1 1 d . . . . .
H51 H 1.1326 0.7780 0.4240 0.020 Uiso 1 1 calc R . . . .
C52 C 1.0279(5) 0.8300(4) 0.4835(3) 0.0166(10) Uani 1 1 d . . . . .
H52 H 1.0662 0.8155 0.5304 0.020 Uiso 1 1 calc R . . . .
C53 C 0.7419(4) 0.4421(4) 0.0247(3) 0.0108(9) Uani 1 1 d . . . . .
C54 C 0.7643(5) 0.4780(4) -0.0439(3) 0.0154(10) Uani 1 1 d . . . . .
H54A H 0.7337 0.4206 -0.0855 0.023 Uiso 1 1 calc GR . . . .
H54B H 0.8472 0.4997 -0.0371 0.023 Uiso 1 1 calc GR . . . .
H54C H 0.7269 0.5373 -0.0544 0.023 Uiso 1 1 calc GR . . . .
C55 C 0.7760(4) 0.3741(4) 0.1286(3) 0.0098(9) Uani 1 1 d . . . . .
C56 C 0.6659(4) 0.3972(4) 0.1129(3) 0.0099(9) Uani 1 1 d . . . . .
C57 C 0.5947(5) 0.3753(4) 0.1601(3) 0.0103(10) Uani 1 1 d . . . . .
H57 H 0.5196 0.3902 0.1501 0.012 Uiso 1 1 calc R . . . .
C58 C 0.6381(5) 0.3310(4) 0.2222(3) 0.0131(10) Uani 1 1 d . . . . .
H58 H 0.5916 0.3156 0.2552 0.016 Uiso 1 1 calc R . . . .
C59 C 0.7489(5) 0.3085(4) 0.2372(3) 0.0162(10) Uani 1 1 d . . . . .
H59 H 0.7755 0.2780 0.2800 0.019 Uiso 1 1 calc R . . . .
C60 C 0.8210(4) 0.3301(4) 0.1907(3) 0.0164(9) Uani 1 1 d . . . . .
H60 H 0.8962 0.3157 0.2007 0.020 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
N1 Cu1 N1 180.0 . 2 ?
N1 Cu1 N18 85.75(18) . . ?
N1 Cu1 N18 94.25(18) . 2 ?
N1 Cu1 N18 94.25(18) 2 . ?
N1 Cu1 N18 85.75(18) 2 2 ?
N1 Cu1 N19 93.34(17) . . ?
N1 Cu1 N19 93.34(17) 2 2 ?
N1 Cu1 N19 86.66(17) 2 . ?
N1 Cu1 N19 86.66(17) . 2 ?
N18 Cu1 N18 180.0 2 . ?
N18 Cu1 N19 92.14(17) . 2 ?
N18 Cu1 N19 87.85(17) 2 2 ?
N18 Cu1 N19 87.85(17) . . ?
N18 Cu1 N19 92.15(17) 2 . ?
N19 Cu1 N19 180.0 . 2 ?
N3 Cu2 N21 92.42(17) . . ?
N3 Cu2 N23 87.48(18) . . ?
N4 Cu2 N3 86.00(18) . . ?
N4 Cu2 N12 94.19(18) . 2_676 ?
N4 Cu2 N21 86.67(18) . . ?
N4 Cu2 N23 93.42(18) . . ?
N7 Cu2 N3 94.08(18) . . ?
N7 Cu2 N4 179.8(2) . . ?
N7 Cu2 N12 85.73(18) . 2_676 ?
N7 Cu2 N21 93.17(17) . . ?
N7 Cu2 N23 86.75(18) . . ?
N12 Cu2 N3 179.7(2) 2_676 . ?
N12 Cu2 N21 87.79(18) 2_676 . ?
N12 Cu2 N23 92.31(18) 2_676 . ?
N23 Cu2 N21 179.9(2) . . ?
N6 Cu3 N25 92.33(18) 1_665 . ?
N6 Cu3 N27 87.54(17) 1_665 . ?
N9 Cu3 N6 179.9(2) . 1_665 ?
N9 Cu3 N10 94.14(18) . . ?
N9 Cu3 N25 87.74(18) . . ?
N9 Cu3 N27 92.39(17) . . ?
N10 Cu3 N6 85.83(18) . 1_665 ?
N10 Cu3 N25 86.67(18) . . ?
N10 Cu3 N27 93.16(18) . . ?
N13 Cu3 N6 94.10(18) . 1_665 ?
N13 Cu3 N9 85.93(18) . . ?
N13 Cu3 N10 179.9(2) . . ?
N13 Cu3 N25 93.20(18) . . ?
N13 Cu3 N27 86.97(17) . . ?
N25 Cu3 N27 179.8(2) . . ?
N15 Cu4 N15 180.0 . 2_665 ?
N15 Cu4 N29 87.78(17) 2_665 2_665 ?
N15 Cu4 N29 92.22(17) 2_665 . ?
N15 Cu4 N29 92.22(17) . 2_665 ?
N15 Cu4 N29 87.78(17) . . ?
N16 Cu4 N15 94.10(17) . . ?
N16 Cu4 N15 94.10(17) 2_665 2_665 ?
N16 Cu4 N15 85.90(17) . 2_665 ?
N16 Cu4 N15 85.90(17) 2_665 . ?
N16 Cu4 N16 180.0 2_665 . ?
N16 Cu4 N29 86.80(17) 2_665 2_665 ?
N16 Cu4 N29 86.80(17) . . ?
N16 Cu4 N29 93.20(17) . 2_665 ?
N16 Cu4 N29 93.20(17) 2_665 . ?
N29 Cu4 N29 180.0 2_665 . ?
C1 N1 Cu1 161.7(4) . . ?
C2 N2 C1 119.3(5) . . ?
C2 N3 Cu2 151.5(4) . . ?
C3 N4 Cu2 160.8(4) . . ?
C3 N5 C4 119.9(5) . . ?
C4 N6 Cu3 151.4(4) . 1_445 ?
C5 N7 Cu2 161.1(4) . . ?
C6 N8 C5 118.7(5) . . ?
C6 N9 Cu3 151.6(4) . . ?
C7 N10 Cu3 161.0(4) . . ?
C8 N11 C7 119.1(5) . . ?
C8 N12 Cu2 151.5(4) . 2_676 ?
C9 N13 Cu3 160.4(4) . . ?
C9 N14 C10 119.8(5) . . ?
C10 N15 Cu4 151.5(4) . . ?
C11 N16 Cu4 161.0(4) . . ?
C12 N17 C11 119.5(5) . . ?
C12 N18 Cu1 151.5(4) . . ?
C13 N19 Cu1 128.4(3) . . ?
C13 N19 C16 105.5(4) . . ?
C16 N19 Cu1 125.9(3) . . ?
C13 N20 H20 126.4 . . ?
C13 N20 C15 107.8(4) . . ?
C15 N20 H20 125.8 . . ?
C21 N21 Cu2 128.5(4) . . ?
C21 N21 C24 105.6(4) . . ?
C24 N21 Cu2 125.8(3) . . ?
C21 N22 H22 125.9 . . ?
C21 N22 C23 107.9(5) . . ?
C23 N22 H22 126.2 . . ?
C29 N23 Cu2 128.1(4) . . ?
C29 N23 C31 105.7(4) . . ?
C31 N23 Cu2 126.2(3) . . ?
C29 N24 H24 126.0 . . ?
C29 N24 C32 108.7(4) . . ?
C32 N24 H24 125.3 . . ?
C37 N25 Cu3 128.4(4) . . ?
C37 N25 C39 105.8(4) . . ?
C39 N25 Cu3 125.8(3) . . ?
C37 N26 H26 125.8 . . ?
C37 N26 C40 108.2(4) . . ?
C40 N26 H26 126.0 . . ?
C45 N27 Cu3 128.7(4) . . ?
C45 N27 C48 105.3(4) . . ?
C48 N27 Cu3 126.0(3) . . ?
C45 N28 H28 125.7 . . ?
C45 N28 C47 108.2(4) . . ?
C47 N28 H28 126.1 . . ?
C53 N29 Cu4 128.8(4) . . ?
C53 N29 C56 105.2(4) . . ?
C56 N29 Cu4 125.9(3) . . ?
C53 N30 H30 125.8 . . ?
C53 N30 C55 108.2(4) . . ?
C55 N30 H30 126.0 . . ?
N1 C1 N2 173.3(6) . . ?
N3 C2 N2 173.8(6) . . ?
N4 C3 N5 174.1(6) . . ?
N6 C4 N5 174.4(6) . . ?
N7 C5 N8 173.4(6) . . ?
N9 C6 N8 173.4(6) . . ?
N10 C7 N11 174.0(6) . . ?
N12 C8 N11 173.7(6) . . ?
N13 C9 N14 174.6(6) . . ?
N15 C10 N14 173.8(6) . . ?
N16 C11 N17 174.4(5) . . ?
N18 C12 N17 173.7(6) . . ?
N19 C13 N20 112.4(4) . . ?
N19 C13 C14 127.0(5) . . ?
N20 C13 C14 120.6(5) . . ?
C13 C14 H14A 109.4 . . ?
C13 C14 H14B 109.0 . . ?
C13 C14 H14C 109.9 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N20 C15 C16 104.8(5) . . ?
N20 C15 C20 131.8(5) . . ?
C20 C15 C16 123.3(5) . . ?
N19 C16 C15 109.5(4) . . ?
N19 C16 C17 131.1(5) . . ?
C15 C16 C17 119.4(5) . . ?
C16 C17 H17 121.7 . . ?
C18 C17 C16 117.7(5) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 121.8(5) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 C19 116.5(5) . . ?
C15 C20 H20A 121.6 . . ?
C19 C20 H20A 121.9 . . ?
N21 C21 N22 111.8(5) . . ?
N21 C21 C22 127.0(5) . . ?
N22 C21 C22 121.2(5) . . ?
C21 C22 H22A 109.6 . . ?
C21 C22 H22B 109.9 . . ?
C21 C22 H22C 108.8 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N22 C23 C24 106.0(5) . . ?
N22 C23 C28 131.2(5) . . ?
C28 C23 C24 122.8(5) . . ?
C23 C24 N21 108.8(4) . . ?
C25 C24 N21 131.7(5) . . ?
C25 C24 C23 119.5(5) . . ?
C24 C25 H25 120.4 . . ?
C24 C25 C26 118.4(5) . . ?
C26 C25 H25 121.2 . . ?
C25 C26 H26A 119.3 . . ?
C25 C26 C27 121.2(5) . . ?
C27 C26 H26A 119.5 . . ?
C26 C27 H27 119.3 . . ?
C28 C27 C26 121.7(5) . . ?
C28 C27 H27 119.0 . . ?
C23 C28 H28A 121.5 . . ?
C27 C28 C23 116.4(5) . . ?
C27 C28 H28A 122.1 . . ?
N23 C29 N24 111.6(5) . . ?
N23 C29 C30 126.9(5) . . ?
N24 C29 C30 121.4(5) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.1 . . ?
C29 C30 H30C 109.8 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N23 C31 C32 109.8(4) . . ?
N23 C31 C36 131.4(5) . . ?
C36 C31 C32 118.9(5) . . ?
N24 C32 C31 104.3(4) . . ?
N24 C32 C33 132.3(5) . . ?
C33 C32 C31 123.4(5) . . ?
C32 C33 H33 121.6 . . ?
C32 C33 C34 117.4(5) . . ?
C34 C33 H33 120.9 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 120.8(5) . . ?
C35 C34 H34 119.1 . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.1 . . ?
C31 C36 H36 121.0 . . ?
C35 C36 C31 117.9(5) . . ?
C35 C36 H36 121.1 . . ?
N25 C37 N26 111.8(5) . . ?
N25 C37 C38 127.2(5) . . ?
N26 C37 C38 120.9(5) . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 110.0 . . ?
C37 C38 H38C 109.1 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N25 109.1(4) . . ?
C44 C39 N25 131.8(5) . . ?
C44 C39 C40 119.0(5) . . ?
N26 C40 C39 105.1(5) . . ?
N26 C40 C41 131.6(5) . . ?
C41 C40 C39 123.3(5) . . ?
C40 C41 H41 121.7 . . ?
C42 C41 C40 116.6(5) . . ?
C42 C41 H41 121.7 . . ?
C41 C42 H42 119.4 . . ?
C41 C42 C43 121.2(5) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.1 . . ?
C44 C43 C42 121.5(5) . . ?
C44 C43 H43 119.4 . . ?
C39 C44 H44 120.6 . . ?
C43 C44 C39 118.3(5) . . ?
C43 C44 H44 121.1 . . ?
N27 C45 N28 111.9(5) . . ?
N27 C45 C46 126.4(5) . . ?
N28 C45 C46 121.7(5) . . ?
C45 C46 H46A 109.9 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 H46C 109.1 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N28 C47 C48 105.5(5) . . ?
C52 C47 N28 131.4(5) . . ?
C52 C47 C48 123.1(5) . . ?
N27 C48 C47 109.1(4) . . ?
N27 C48 C49 131.1(5) . . ?
C49 C48 C47 119.7(5) . . ?
C48 C49 H49 121.1 . . ?
C50 C49 C48 117.3(5) . . ?
C50 C49 H49 121.6 . . ?
C49 C50 H50 118.8 . . ?
C49 C50 C51 122.5(5) . . ?
C51 C50 H50 118.7 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.3 . . ?
C47 C52 C51 116.5(5) . . ?
C47 C52 H52 121.9 . . ?
C51 C52 H52 121.6 . . ?
N29 C53 N30 112.3(5) . . ?
N29 C53 C54 126.6(5) . . ?
N30 C53 C54 121.1(5) . . ?
C53 C54 H54A 109.0 . . ?
C53 C54 H54B 109.4 . . ?
C53 C54 H54C 110.0 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N30 C55 C56 105.3(5) . . ?
N30 C55 C60 131.6(5) . . ?
C56 C55 C60 123.1(5) . . ?
N29 C56 C55 109.1(4) . . ?
C57 C56 N29 130.7(5) . . ?
C57 C56 C55 120.2(5) . . ?
C56 C57 H57 121.7 . . ?
C56 C57 C58 117.4(5) . . ?
C58 C57 H57 120.9 . . ?
C57 C58 H58 119.4 . . ?
C57 C58 C59 121.6(5) . . ?
C59 C58 H58 119.0 . . ?
C58 C59 H59 119.6 . . ?
C60 C59 C58 121.5(5) . . ?
C60 C59 H59 118.8 . . ?
C55 C60 H60 121.9 . . ?
C59 C60 C55 116.1(5) . . ?
C59 C60 H60 122.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.082(4) . ?
Cu1 N1 2.082(4) 2 ?
Cu1 N18 2.090(4) . ?
Cu1 N18 2.090(4) 2 ?
Cu1 N19 2.117(4) . ?
Cu1 N19 2.117(4) 2 ?
Cu2 N3 2.095(5) . ?
Cu2 N4 2.088(5) . ?
Cu2 N7 2.092(5) . ?
Cu2 N12 2.088(5) 2_676 ?
Cu2 N21 2.110(4) . ?
Cu2 N23 2.112(5) . ?
Cu3 N6 2.092(5) 1_665 ?
Cu3 N9 2.096(4) . ?
Cu3 N10 2.090(4) . ?
Cu3 N13 2.089(5) . ?
Cu3 N25 2.111(5) . ?
Cu3 N27 2.110(4) . ?
Cu4 N15 2.094(4) 2_665 ?
Cu4 N15 2.094(4) . ?
Cu4 N16 2.084(4) 2_665 ?
Cu4 N16 2.084(4) . ?
Cu4 N29 2.114(4) 2_665 ?
Cu4 N29 2.114(4) . ?
N1 C1 1.159(7) . ?
N2 C1 1.314(6) . ?
N2 C2 1.307(6) . ?
N3 C2 1.166(7) . ?
N4 C3 1.161(7) . ?
N5 C3 1.307(7) . ?
N5 C4 1.309(7) . ?
N6 Cu3 2.092(5) 1_445 ?
N6 C4 1.162(7) . ?
N7 C5 1.154(7) . ?
N8 C5 1.315(7) . ?
N8 C6 1.320(6) . ?
N9 C6 1.155(6) . ?
N10 C7 1.163(7) . ?
N11 C7 1.310(7) . ?
N11 C8 1.313(7) . ?
N12 Cu2 2.088(5) 2_676 ?
N12 C8 1.164(7) . ?
N13 C9 1.153(7) . ?
N14 C9 1.314(7) . ?
N14 C10 1.318(7) . ?
N15 C10 1.154(7) . ?
N16 C11 1.159(6) . ?
N17 C11 1.318(6) . ?
N17 C12 1.308(6) . ?
N18 C12 1.165(7) . ?
N19 C13 1.321(6) . ?
N19 C16 1.403(7) . ?
N20 H20 0.8800 . ?
N20 C13 1.361(7) . ?
N20 C15 1.392(7) . ?
N21 C21 1.334(7) . ?
N21 C24 1.402(6) . ?
N22 H22 0.8800 . ?
N22 C21 1.363(7) . ?
N22 C23 1.374(7) . ?
N23 C29 1.332(7) . ?
N23 C31 1.398(7) . ?
N24 H24 0.8800 . ?
N24 C29 1.361(7) . ?
N24 C32 1.390(7) . ?
N25 C37 1.328(7) . ?
N25 C39 1.396(7) . ?
N26 H26 0.8800 . ?
N26 C37 1.359(7) . ?
N26 C40 1.381(7) . ?
N27 C45 1.333(6) . ?
N27 C48 1.406(7) . ?
N28 H28 0.8800 . ?
N28 C45 1.359(7) . ?
N28 C47 1.378(7) . ?
N29 C53 1.322(6) . ?
N29 C56 1.407(7) . ?
N30 H30 0.8800 . ?
N30 C53 1.354(7) . ?
N30 C55 1.377(7) . ?
C13 C14 1.492(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.404(7) . ?
C15 C20 1.384(8) . ?
C16 C17 1.404(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.405(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(8) . ?
C20 H20A 0.9500 . ?
C21 C22 1.485(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.404(7) . ?
C23 C28 1.404(8) . ?
C24 C25 1.395(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.387(7) . ?
C26 H26A 0.9500 . ?
C26 C27 1.411(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(8) . ?
C28 H28A 0.9500 . ?
C29 C30 1.484(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.413(7) . ?
C31 C36 1.402(7) . ?
C32 C33 1.379(7) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.407(8) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.482(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9801 . ?
C38 H38C 0.9800 . ?
C39 C40 1.409(7) . ?
C39 C44 1.399(7) . ?
C40 C41 1.391(8) . ?
C41 H41 0.9500 . ?
C41 C42 1.390(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.407(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.390(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.485(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.401(7) . ?
C47 C52 1.395(8) . ?
C48 C49 1.402(7) . ?
C49 H49 0.9500 . ?
C49 C50 1.388(8) . ?
C50 H50 0.9500 . ?
C50 C51 1.397(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.393(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.488(7) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.399(7) . ?
C55 C60 1.394(7) . ?
C56 C57 1.400(7) . ?
C57 H57 0.9500 . ?
C57 C58 1.392(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.405(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.397(7) . ?
C60 H60 0.9500 . ?
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
Cu1 N19 C13 N20 -175.7(3) . . . . ?
Cu1 N19 C13 C14 6.3(8) . . . . ?
Cu1 N19 C16 C15 176.0(3) . . . . ?
Cu1 N19 C16 C17 -5.2(8) . . . . ?
Cu2 N21 C21 N22 176.0(3) . . . . ?
Cu2 N21 C21 C22 -6.4(8) . . . . ?
Cu2 N21 C24 C23 -176.3(3) . . . . ?
Cu2 N21 C24 C25 5.1(8) . . . . ?
Cu2 N23 C29 N24 -176.1(3) . . . . ?
Cu2 N23 C29 C30 6.2(8) . . . . ?
Cu2 N23 C31 C32 176.0(3) . . . . ?
Cu2 N23 C31 C36 -4.5(8) . . . . ?
Cu3 N25 C37 N26 175.6(3) . . . . ?
Cu3 N25 C37 C38 -6.2(8) . . . . ?
Cu3 N25 C39 C40 -175.8(3) . . . . ?
Cu3 N25 C39 C44 4.1(8) . . . . ?
Cu3 N27 C45 N28 -176.3(3) . . . . ?
Cu3 N27 C45 C46 5.0(7) . . . . ?
Cu3 N27 C48 C47 176.4(3) . . . . ?
Cu3 N27 C48 C49 -4.4(8) . . . . ?
Cu4 N29 C53 N30 175.6(3) . . . . ?
Cu4 N29 C53 C54 -5.3(7) . . . . ?
Cu4 N29 C56 C55 -175.9(3) . . . . ?
Cu4 N29 C56 C57 4.2(8) . . . . ?
N19 C16 C17 C18 -179.5(5) . . . . ?
N20 C15 C16 N19 0.0(5) . . . . ?
N20 C15 C16 C17 -179.0(5) . . . . ?
N20 C15 C20 C19 179.5(5) . . . . ?
N21 C24 C25 C26 179.3(5) . . . . ?
N22 C23 C24 N21 0.3(6) . . . . ?
N22 C23 C24 C25 179.0(4) . . . . ?
N22 C23 C28 C27 -179.8(5) . . . . ?
N23 C31 C32 N24 0.5(6) . . . . ?
N23 C31 C32 C33 179.7(5) . . . . ?
N23 C31 C36 C35 179.8(5) . . . . ?
N24 C32 C33 C34 179.7(5) . . . . ?
N25 C39 C40 N26 -0.4(5) . . . . ?
N25 C39 C40 C41 180.0(5) . . . . ?
N25 C39 C44 C43 -179.7(5) . . . . ?
N26 C40 C41 C42 180.0(5) . . . . ?
N27 C48 C49 C50 179.7(5) . . . . ?
N28 C47 C48 N27 0.6(5) . . . . ?
N28 C47 C48 C49 -178.7(4) . . . . ?
N28 C47 C52 C51 179.1(5) . . . . ?
N29 C56 C57 C58 -179.9(5) . . . . ?
N30 C55 C56 N29 -0.5(6) . . . . ?
N30 C55 C56 C57 179.4(5) . . . . ?
N30 C55 C60 C59 -179.3(5) . . . . ?
C13 N19 C16 C15 -0.2(5) . . . . ?
C13 N19 C16 C17 178.6(5) . . . . ?
C13 N20 C15 C16 0.2(5) . . . . ?
C13 N20 C15 C20 -179.4(6) . . . . ?
C15 N20 C13 N19 -0.3(6) . . . . ?
C15 N20 C13 C14 177.8(5) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 N19 C13 N20 0.3(6) . . . . ?
C16 N19 C13 C14 -177.6(5) . . . . ?
C16 C15 C20 C19 0.1(8) . . . . ?
C16 C17 C18 C19 0.2(8) . . . . ?
C17 C18 C19 C20 0.5(8) . . . . ?
C18 C19 C20 C15 -0.6(8) . . . . ?
C20 C15 C16 N19 179.6(5) . . . . ?
C20 C15 C16 C17 0.6(8) . . . . ?
C21 N21 C24 C23 -0.1(6) . . . . ?
C21 N21 C24 C25 -178.6(5) . . . . ?
C21 N22 C23 C24 -0.4(6) . . . . ?
C21 N22 C23 C28 179.9(6) . . . . ?
C23 N22 C21 N21 0.3(6) . . . . ?
C23 N22 C21 C22 -177.5(5) . . . . ?
C23 C24 C25 C26 0.9(7) . . . . ?
C24 N21 C21 N22 -0.2(6) . . . . ?
C24 N21 C21 C22 177.5(5) . . . . ?
C24 C23 C28 C27 0.5(8) . . . . ?
C24 C25 C26 C27 0.2(8) . . . . ?
C25 C26 C27 C28 -0.9(9) . . . . ?
C26 C27 C28 C23 0.5(8) . . . . ?
C28 C23 C24 N21 180.0(5) . . . . ?
C28 C23 C24 C25 -1.3(8) . . . . ?
C29 N23 C31 C32 -0.6(6) . . . . ?
C29 N23 C31 C36 179.0(6) . . . . ?
C29 N24 C32 C31 -0.3(6) . . . . ?
C29 N24 C32 C33 -179.4(5) . . . . ?
C31 N23 C29 N24 0.4(6) . . . . ?
C31 N23 C29 C30 -177.3(5) . . . . ?
C31 C32 C33 C34 0.8(8) . . . . ?
C32 N24 C29 N23 0.0(6) . . . . ?
C32 N24 C29 C30 177.8(5) . . . . ?
C32 C31 C36 C35 -0.7(8) . . . . ?
C32 C33 C34 C35 -1.1(8) . . . . ?
C33 C34 C35 C36 0.5(8) . . . . ?
C34 C35 C36 C31 0.4(8) . . . . ?
C36 C31 C32 N24 -179.1(5) . . . . ?
C36 C31 C32 C33 0.1(8) . . . . ?
C37 N25 C39 C40 0.7(6) . . . . ?
C37 N25 C39 C44 -179.3(5) . . . . ?
C37 N26 C40 C39 -0.1(5) . . . . ?
C37 N26 C40 C41 179.5(5) . . . . ?
C39 N25 C37 N26 -0.8(6) . . . . ?
C39 N25 C37 C38 177.4(5) . . . . ?
C39 C40 C41 C42 -0.5(8) . . . . ?
C40 N26 C37 N25 0.6(6) . . . . ?
C40 N26 C37 C38 -177.7(5) . . . . ?
C40 C39 C44 C43 0.3(7) . . . . ?
C40 C41 C42 C43 0.7(8) . . . . ?
C41 C42 C43 C44 -0.4(8) . . . . ?
C42 C43 C44 C39 -0.1(8) . . . . ?
C44 C39 C40 N26 179.7(4) . . . . ?
C44 C39 C40 C41 0.1(8) . . . . ?
C45 N27 C48 C47 -1.0(5) . . . . ?
C45 N27 C48 C49 178.3(5) . . . . ?
C45 N28 C47 C48 0.0(5) . . . . ?
C45 N28 C47 C52 -180.0(5) . . . . ?
C47 N28 C45 N27 -0.6(6) . . . . ?
C47 N28 C45 C46 178.2(5) . . . . ?
C47 C48 C49 C50 -1.1(7) . . . . ?
C48 N27 C45 N28 1.0(5) . . . . ?
C48 N27 C45 C46 -177.8(5) . . . . ?
C48 C47 C52 C51 -0.8(8) . . . . ?
C48 C49 C50 C51 0.7(8) . . . . ?
C49 C50 C51 C52 -0.4(8) . . . . ?
C50 C51 C52 C47 0.4(8) . . . . ?
C52 C47 C48 N27 -179.5(5) . . . . ?
C52 C47 C48 C49 1.2(8) . . . . ?
C53 N29 C56 C55 1.0(5) . . . . ?
C53 N29 C56 C57 -178.8(5) . . . . ?
C53 N30 C55 C56 -0.3(6) . . . . ?
C53 N30 C55 C60 179.7(5) . . . . ?
C55 N30 C53 N29 1.0(6) . . . . ?
C55 N30 C53 C54 -178.2(5) . . . . ?
C55 C56 C57 C58 0.3(7) . . . . ?
C56 N29 C53 N30 -1.2(5) . . . . ?
C56 N29 C53 C54 177.9(5) . . . . ?
C56 C55 C60 C59 0.7(8) . . . . ?
C56 C57 C58 C59 -0.2(8) . . . . ?
C57 C58 C59 C60 0.3(8) . . . . ?
C58 C59 C60 C55 -0.5(8) . . . . ?
C60 C55 C56 N29 179.6(5) . . . . ?
C60 C55 C56 C57 -0.6(8) . . . . ?
