#------------------------------------------------------------------------------
#$Date: 2019-12-04 09:38:55 +0200 (Wed, 04 Dec 2019) $
#$Revision: 244896 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/64/1556424.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_1556424
loop_
_publ_author_name
'Rancan, M.'
'Carlotto, A.'
'Bottaro, G.'
'Armelao, L.'
_publ_section_title
;
 Effect of Coordinating Solvents on the Structure of
 Cu(II)-4,4'-bipyridine Coordination Polymers
;
_journal_name_full               Inorganics
_journal_page_first              103
_journal_paper_doi               10.3390/inorganics7080103
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety
'0.5(C40 H40 Cu2 N8 O4), 2(Cl O4), O, 2(C10 H8 N2)'
_chemical_formula_sum            'C40 H36 Cl2 Cu N8 O11'
_chemical_formula_weight         939.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 106.559(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.9264(5)
_cell_length_b                   11.1702(4)
_cell_length_c                   15.0564(10)
_cell_measurement_reflns_used    4617
_cell_measurement_temperature    301.2(8)
_cell_measurement_theta_max      28.9540
_cell_measurement_theta_min      2.8400
_cell_volume                     2083.84(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      301.2(8)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1274
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -52.00   49.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210  -77.0000   60.0000 404

#__ type_ start__ end____ width___ exp.time_
  2 omega  -54.00   44.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210  -38.0000  120.0000 392

#__ type_ start__ end____ width___ exp.time_
  3 omega  -12.00   89.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210   77.0000  -90.0000 404

#__ type_ start__ end____ width___ exp.time_
  4 omega  -25.00   23.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.5992  -99.0000 -120.0000 192

#__ type_ start__ end____ width___ exp.time_
  5 omega  -26.00   84.00   0.2500   15.0000
omega____ theta____ kappa____ phi______ frames
    -       18.5210   19.0000  150.0000 440
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0141967000
_diffrn_orient_matrix_UB_12      0.0588992000
_diffrn_orient_matrix_UB_13      0.0168034000
_diffrn_orient_matrix_UB_21      -0.0458667000
_diffrn_orient_matrix_UB_22      0.0227809000
_diffrn_orient_matrix_UB_23      -0.0337393000
_diffrn_orient_matrix_UB_31      -0.0312244000
_diffrn_orient_matrix_UB_32      -0.0068872000
_diffrn_orient_matrix_UB_33      0.0314839000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_unetI/netI     0.0327
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16348
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.314
_diffrn_reflns_theta_min         2.306
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_description       block
_exptl_crystal_F_000             966
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.711
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4235
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0473
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0695P)²+1.7361P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1334
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3817
_reflns_number_total             4235
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            5.cif
_cod_data_source_block           5
_cod_original_cell_volume        2083.83(19)
_cod_database_code               1556424
_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.
;
_reflns_odcompleteness_completeness 99.40
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Rigid body (RIGU) restrains
 O3, Cl1, O4, O2, O5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3.a Rotating group:
 O1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C4(H4), C5(H5), C10(H10), C11(H11), C2(H2), C1(H1), C14(H14),
 C12(H12), C15(H15), C13(H13), C20(H20), C18(H18), C21(H21), C19(H19)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, 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
Cu1 Cu 0.250000 0.47394(3) 0.250000 0.02379(15) Uani 1 2 d S T P . .
Cl1 Cl 0.58367(6) 0.78826(7) 0.39866(5) 0.0478(2) Uani 1 1 d . U . . .
N2 N 0.250000 0.6566(2) 0.250000 0.0252(6) Uani 1 2 d S T P . .
O1 O 0.41778(15) 0.48385(17) 0.38257(14) 0.0378(4) Uani 1 1 d . . . . .
H1A H 0.450206 0.554318 0.384843 0.057 Uiso 1 1 d GR . . . .
H1B H 0.467141 0.433105 0.374578 0.057 Uiso 1 1 d GR . . . .
N1 N 0.15847(16) 0.47686(17) 0.34236(14) 0.0265(4) Uani 1 1 d . . . . .
N3 N 0.250000 1.2909(2) 0.250000 0.0250(6) Uani 1 2 d S T P . .
C6 C 0.2659(2) 0.7190(2) 0.32870(17) 0.0299(5) Uani 1 1 d . . . . .
H6 H 0.277684 0.677070 0.384051 0.036 Uiso 1 1 calc R . . . .
O3 O 0.5538(3) 0.6955(3) 0.4519(2) 0.0881(10) Uani 1 1 d . U . . .
C7 C 0.2658(2) 0.8419(2) 0.33172(17) 0.0319(5) Uani 1 1 d . . . . .
H7 H 0.276153 0.881401 0.387936 0.038 Uiso 1 1 calc R . . . .
C4 C -0.0004(2) 0.5455(3) 0.37892(19) 0.0357(6) Uani 1 1 d . . . . .
H4 H -0.065737 0.586286 0.360042 0.043 Uiso 1 1 calc R . . . .
C5 C 0.0630(2) 0.5345(2) 0.31922(19) 0.0344(6) Uani 1 1 d . . . . .
H5 H 0.038611 0.568483 0.260547 0.041 Uiso 1 1 calc R . . . .
C9 C 0.250000 1.0396(3) 0.250000 0.0270(7) Uani 1 2 d S T P . .
C10 C 0.3179(2) 1.1044(2) 0.32204(18) 0.0348(6) Uani 1 1 d . . . . .
H10 H 0.364292 1.064612 0.371968 0.042 Uiso 1 1 calc R . . . .
C3 C 0.03328(19) 0.4958(2) 0.46676(17) 0.0282(5) Uani 1 1 d . . . . .
C11 C 0.3164(2) 1.2282(2) 0.31939(18) 0.0333(6) Uani 1 1 d . . . . .
H11 H 0.363418 1.269993 0.367761 0.040 Uiso 1 1 calc R . . . .
C8 C 0.250000 0.9068(3) 0.250000 0.0255(7) Uani 1 2 d S T P . .
C2 C 0.1329(2) 0.4366(3) 0.49046(18) 0.0363(6) Uani 1 1 d . . . . .
H2 H 0.159239 0.401768 0.548660 0.044 Uiso 1 1 calc R . . . .
C1 C 0.1921(2) 0.4299(2) 0.42697(18) 0.0338(6) Uani 1 1 d . . . . .
H1 H 0.258353 0.390808 0.444305 0.041 Uiso 1 1 calc R . . . .
O6 O 0.750000 0.6526(5) 0.250000 0.0905(13) Uani 1 2 d S T P . .
O4 O 0.5404(3) 0.8971(3) 0.4197(4) 0.1199(14) Uani 1 1 d . U . . .
O2 O 0.5368(5) 0.7630(5) 0.3062(3) 0.163(2) Uani 1 1 d . U . . .
O5 O 0.6956(3) 0.8006(4) 0.4242(4) 0.144(2) Uani 1 1 d . U . . .
N4 N 0.5917(2) 0.3198(3) 0.3926(2) 0.0593(8) Uani 1 1 d . . . . .
C14 C 0.6050(3) 0.2043(4) 0.4127(3) 0.0609(9) Uani 1 1 d . . . . .
H14 H 0.550724 0.164922 0.430512 0.073 Uiso 1 1 calc R . . . .
C12 C 0.6716(3) 0.3736(3) 0.3681(3) 0.0669(10) Uani 1 1 d . . . . .
H12 H 0.664505 0.454629 0.353340 0.080 Uiso 1 1 calc R . . . .
C16 C 0.7775(2) 0.1944(3) 0.3831(2) 0.0432(7) Uani 1 1 d . . . . .
C15 C 0.6944(2) 0.1382(3) 0.4089(2) 0.0516(8) Uani 1 1 d . . . . .
H15 H 0.698832 0.057072 0.423407 0.062 Uiso 1 1 calc R . . . .
C17 C 0.8759(2) 0.1277(3) 0.3788(2) 0.0477(7) Uani 1 1 d . . . . .
C13 C 0.7638(3) 0.3157(3) 0.3637(3) 0.0631(10) Uani 1 1 d . . . . .
H13 H 0.817504 0.358255 0.347547 0.076 Uiso 1 1 calc R . . . .
N5 N 1.0662(3) 0.0060(4) 0.3766(3) 0.0882(13) Uani 1 1 d . . . . .
C20 C 0.8771(3) 0.0066(4) 0.3671(4) 0.0772(13) Uani 1 1 d . . . . .
H20 H 0.814744 -0.038368 0.360253 0.093 Uiso 1 1 calc R . . . .
C18 C 0.9713(3) 0.1852(4) 0.3866(5) 0.109(2) Uani 1 1 d . . . . .
H18 H 0.975113 0.268150 0.391872 0.131 Uiso 1 1 calc R . . . .
C21 C 0.9734(4) -0.0489(4) 0.3654(4) 0.0934(17) Uani 1 1 d . . . . .
H21 H 0.971755 -0.131168 0.355474 0.112 Uiso 1 1 calc R . . . .
C19 C 1.0628(4) 0.1194(5) 0.3867(6) 0.128(3) Uani 1 1 d . . . . .
H19 H 1.126875 0.161508 0.394746 0.154 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'
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
N2 Cu1 O1 87.46(4) . .
N2 Cu1 N1 89.09(5) . .
N2 Cu1 N1 89.09(5) . 2
N2 Cu1 N3 180.0 . 1_545
N1 Cu1 O1 90.22(7) 2 .
N1 Cu1 O1 89.70(7) . .
N1 Cu1 N1 178.19(11) . 2
N3 Cu1 O1 92.54(4) 1_545 .
N3 Cu1 N1 90.91(5) 1_545 .
N3 Cu1 N1 90.91(5) 1_545 2
O4 Cl1 O3 108.1(2) . .
O2 Cl1 O3 107.9(2) . .
O2 Cl1 O4 108.3(4) . .
O2 Cl1 O5 114.9(4) . .
O5 Cl1 O3 110.0(2) . .
O5 Cl1 O4 107.5(3) . .
C6 N2 Cu1 121.36(14) . .
C6 N2 Cu1 121.36(14) 2 .
C6 N2 C6 117.3(3) 2 .
Cu1 O1 H1A 111.3 . .
Cu1 O1 H1B 111.0 . .
H1A O1 H1B 102.8 . .
C5 N1 Cu1 119.44(16) . .
C1 N1 Cu1 122.98(16) . .
C1 N1 C5 117.5(2) . .
C11 N3 Cu1 121.35(14) . 1_565
C11 N3 Cu1 121.36(14) 2 1_565
C11 N3 C11 117.3(3) 2 .
N2 C6 H6 118.4 . .
N2 C6 C7 123.2(2) . .
C7 C6 H6 118.4 . .
C6 C7 H7 120.2 . .
C6 C7 C8 119.5(2) . .
C8 C7 H7 120.2 . .
C5 C4 H4 119.9 . .
C5 C4 C3 120.1(2) . .
C3 C4 H4 119.9 . .
N1 C5 C4 122.9(2) . .
N1 C5 H5 118.6 . .
C4 C5 H5 118.6 . .
C10 C9 C10 117.2(3) 2 .
C10 C9 C8 121.42(15) 2 .
C10 C9 C8 121.42(15) . .
C9 C10 H10 120.1 . .
C11 C10 C9 119.9(2) . .
C11 C10 H10 120.1 . .
C4 C3 C3 121.9(3) . 3_566
C4 C3 C2 116.7(2) . .
C2 C3 C3 121.4(3) . 3_566
N3 C11 C10 122.9(2) . .
N3 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C7 C8 C7 117.2(3) 2 .
C7 C8 C9 121.40(15) . .
C7 C8 C9 121.41(15) 2 .
C3 C2 H2 120.1 . .
C1 C2 C3 119.9(2) . .
C1 C2 H2 120.1 . .
N1 C1 C2 123.0(2) . .
N1 C1 H1 118.5 . .
C2 C1 H1 118.5 . .
C14 N4 C12 116.2(3) . .
N4 C14 H14 117.8 . .
N4 C14 C15 124.4(3) . .
C15 C14 H14 117.8 . .
N4 C12 H12 118.3 . .
N4 C12 C13 123.4(4) . .
C13 C12 H12 118.3 . .
C15 C16 C17 121.5(3) . .
C13 C16 C15 115.9(3) . .
C13 C16 C17 122.6(3) . .
C14 C15 C16 119.4(3) . .
C14 C15 H15 120.3 . .
C16 C15 H15 120.3 . .
C20 C17 C16 122.8(3) . .
C18 C17 C16 121.5(3) . .
C18 C17 C20 115.7(3) . .
C12 C13 C16 120.7(3) . .
C12 C13 H13 119.6 . .
C16 C13 H13 119.6 . .
C19 N5 C21 114.7(4) . .
C17 C20 H20 120.5 . .
C17 C20 C21 119.0(4) . .
C21 C20 H20 120.5 . .
C17 C18 H18 120.1 . .
C17 C18 C19 119.9(4) . .
C19 C18 H18 120.1 . .
N5 C21 C20 125.2(4) . .
N5 C21 H21 117.4 . .
C20 C21 H21 117.4 . .
N5 C19 C18 125.5(4) . .
N5 C19 H19 117.2 . .
C18 C19 H19 117.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2 2.041(3) .
Cu1 O1 2.4965(19) .
Cu1 N1 2.0670(19) .
Cu1 N1 2.0670(19) 2
Cu1 N3 2.045(3) 1_545
Cl1 O3 1.429(3) .
Cl1 O4 1.412(4) .
Cl1 O2 1.380(4) .
Cl1 O5 1.393(3) .
N2 C6 1.339(3) 2
N2 C6 1.339(3) .
O1 H1A 0.8878 .
O1 H1B 0.8869 .
N1 C5 1.347(3) .
N1 C1 1.331(3) .
N3 C11 1.344(3) 2
N3 C11 1.344(3) .
C6 H6 0.9300 .
C6 C7 1.373(3) .
C7 H7 0.9300 .
C7 C8 1.392(3) .
C4 H4 0.9300 .
C4 C5 1.383(4) .
C4 C3 1.385(4) .
C5 H5 0.9300 .
C9 C10 1.389(3) .
C9 C10 1.389(3) 2
C9 C8 1.483(5) .
C10 H10 0.9300 .
C10 C11 1.384(3) .
C3 C3 1.497(4) 3_566
C3 C2 1.400(3) .
C11 H11 0.9300 .
C2 H2 0.9300 .
C2 C1 1.387(3) .
C1 H1 0.9300 .
N4 C14 1.326(5) .
N4 C12 1.333(5) .
C14 H14 0.9300 .
C14 C15 1.387(5) .
C12 H12 0.9300 .
C12 C13 1.375(5) .
C16 C15 1.391(4) .
C16 C17 1.491(4) .
C16 C13 1.387(5) .
C15 H15 0.9300 .
C17 C20 1.366(5) .
C17 C18 1.365(5) .
C13 H13 0.9300 .
N5 C21 1.313(6) .
N5 C19 1.278(6) .
C20 H20 0.9300 .
C20 C21 1.398(6) .
C18 H18 0.9300 .
C18 C19 1.393(6) .
C21 H21 0.9300 .
C19 H19 0.9300 .
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
Cu1 N2 C6 C7 -179.51(19) . . . .
Cu1 N1 C5 C4 -176.8(2) . . . .
Cu1 N1 C1 C2 177.0(2) . . . .
Cu1 N3 C11 C10 179.4(2) 1_565 . . .
N2 C6 C7 C8 -1.0(4) . . . .
C6 N2 C6 C7 0.49(19) 2 . . .
C6 C7 C8 C7 0.45(17) . . . 2
C6 C7 C8 C9 -179.55(17) . . . .
C4 C3 C2 C1 -0.1(4) . . . .
C5 N1 C1 C2 0.9(4) . . . .
C5 C4 C3 C3 -179.3(3) . . . 3_566
C5 C4 C3 C2 0.5(4) . . . .
C9 C10 C11 N3 1.1(4) . . . .
C10 C9 C10 C11 -0.54(19) 2 . . .
C10 C9 C8 C7 35.76(19) . . . .
C10 C9 C8 C7 -144.24(19) 2 . . .
C10 C9 C8 C7 35.76(19) 2 . . 2
C10 C9 C8 C7 -144.24(19) . . . 2
C3 C4 C5 N1 -0.2(4) . . . .
C3 C3 C2 C1 179.7(3) 3_566 . . .
C3 C2 C1 N1 -0.6(4) . . . .
C11 N3 C11 C10 -0.6(2) 2 . . .
C8 C9 C10 C11 179.46(19) . . . .
C1 N1 C5 C4 -0.6(4) . . . .
N4 C14 C15 C16 0.5(6) . . . .
N4 C12 C13 C16 1.4(7) . . . .
C14 N4 C12 C13 -0.3(6) . . . .
C12 N4 C14 C15 -0.6(6) . . . .
C16 C17 C20 C21 -179.0(4) . . . .
C16 C17 C18 C19 177.0(6) . . . .
C15 C16 C17 C20 23.8(5) . . . .
C15 C16 C17 C18 -156.2(5) . . . .
C15 C16 C13 C12 -1.5(6) . . . .
C17 C16 C15 C14 179.4(3) . . . .
C17 C16 C13 C12 179.8(3) . . . .
C17 C20 C21 N5 1.8(9) . . . .
C17 C18 C19 N5 2.6(12) . . . .
C13 C16 C15 C14 0.6(5) . . . .
C13 C16 C17 C20 -157.6(4) . . . .
C13 C16 C17 C18 22.4(6) . . . .
C20 C17 C18 C19 -3.0(9) . . . .
C18 C17 C20 C21 1.0(7) . . . .
C21 N5 C19 C18 0.1(11) . . . .
C19 N5 C21 C20 -2.3(10) . . . .
