data_222
_audit_creation_date               2020-02-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number       '2018/3'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Palatinus, L. & Chapuis, G. (2007). J. Appl. Cryst., 40, 786-790;
Palatinus, L. & van der Lee, A. (2008). J. Appl. Cryst. 41, 975-984;
Palatinus, L., Prathapa, S. J. & van Smaalen, S. (2012). J. Appl. Cryst. 45,
 575-580.

Sheldrick, G.M. (2008). Acta Cryst. A64, 112-122.
;
_chemical_name_common              ?
_chemical_name_systematic          ?
_chemical_formula_moiety           '0.5(C70 H38 Cu4 N14 O14)'
_chemical_formula_sum              'C35 H19 Cu2 N7 O7'
_chemical_formula_weight           776.65
_chemical_melting_point            ?
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'
 'O' 'O' 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     9.9614(12)
_cell_length_b                     17.775(2)
_cell_length_c                     19.243(2)
_cell_angle_alpha                  90
_cell_angle_beta                   102.947(2)
_cell_angle_gamma                  90
_cell_volume                       3320.6(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      4371
_cell_measurement_temperature      296(2)
_cell_measurement_theta_max        28.189
_cell_measurement_theta_min        2.390
_shelx_estimated_absorpt_T_max     0.866
_shelx_estimated_absorpt_T_min     0.739
_exptl_absorpt_coefficient_mu      1.342
_exptl_absorpt_correction_T_max    0.7457
_exptl_absorpt_correction_T_min    0.5955
_exptl_absorpt_correction_type     'multi-scan'
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0453 before and 0.0322 after correction.
The Ratio of minimum to maximum transmission is 0.7986.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              blue
_exptl_crystal_density_diffrn      1.554
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               1568
_exptl_crystal_size_max            0.24
_exptl_crystal_size_mid            0.15
_exptl_crystal_size_min            0.11
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0190
_diffrn_reflns_av_unetI/netI       0.0267
_diffrn_reflns_Laue_measured_fraction_full  0.998
_diffrn_reflns_Laue_measured_fraction_max  0.970
_diffrn_reflns_limit_h_max         11
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         18
_diffrn_reflns_limit_k_min         -23
_diffrn_reflns_limit_l_max         23
_diffrn_reflns_limit_l_min         -25
_diffrn_reflns_number              9933
_diffrn_reflns_point_group_measured_fraction_full  0.998
_diffrn_reflns_point_group_measured_fraction_max  0.970
_diffrn_reflns_theta_full          25.242
_diffrn_reflns_theta_max           28.328
_diffrn_reflns_theta_min           2.390
_diffrn_ambient_temperature        296.15
_diffrn_detector_area_resol_mean   ?
_diffrn_measured_fraction_theta_full  0.998
_diffrn_measured_fraction_theta_max  0.970
_diffrn_measurement_device_type    'CCD area detector'
_diffrn_measurement_method         'phi and omega scans'
_diffrn_radiation_monochromator    'graphite'
_diffrn_radiation_type             MoK\a
_diffrn_radiation_wavelength       0.71073
_diffrn_source                     ?
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  3330
_reflns_number_total               4032
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection         ?
_computing_data_reduction          'SAINT v7.68A (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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_refine_diff_density_max           2.573
_refine_diff_density_min           -0.762
_refine_diff_density_rms           0.153
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.089
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_parameters       251
_refine_ls_number_reflns           4032
_refine_ls_number_restraints       55
_refine_ls_R_factor_all            0.0952
_refine_ls_R_factor_gt             0.0819
_refine_ls_restrained_S_all        1.104
_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)+(0.1403P)²+26.5321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2515
_refine_ls_wR_factor_ref           0.2632
_refine_special_details            ?
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 O1'-C1 \\sim C1-O1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C7 \\sim N1 \\sim N2: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02
N3 \\sim C8: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C7) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(N2) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\sim Ueq, Uanis(O1') \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1) = Uanis(O1')
4. Others
 Sof(O1')=1-FVAR(1)
 Sof(O1)=FVAR(1)
 Fixed Sof: N2(0.5) N1(0.5) C7(0.5) H7(0.5) N3(0.5) C8(0.5) H8(0.5)
5.a :
 N2(N1,C7,N3,C8)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C17(H17), C11(H11), C16(H16), C20(H20), C10(H10), C19(H19),
 C18(H18), C7(H7), C8(H8)
;
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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 0.12753(7) 0.43947(4) 0.32647(3) 0.0373(3) Uani 1 1 d . . . . .
 O3 O 0.3887(4) 0.8288(2) 0.2231(3) 0.0480(11) Uani 1 1 d . . . . .
 O2 O 0.2888(5) 0.4815(2) 0.2949(2) 0.0470(10) Uani 1 1 d . . . . .
 O1' O 0.2223(17) 0.5862(7) 0.3413(9) 0.081(4) Uani 0.82(4) 1 d D U . A 2
 O4 O 0.000000 0.4861(3) 0.250000 0.0425(13) Uani 1 2 d S T P . .
 N5 N -0.0119(6) 0.4313(3) 0.3908(3) 0.0468(12) Uani 1 1 d . . . . .
 C2 C 0.4007(5) 0.5943(3) 0.2770(3) 0.0324(10) Uani 1 1 d . . . . .
 N4 N 0.2513(6) 0.3929(3) 0.4131(3) 0.0520(13) Uani 1 1 d . . . . .
 C5 C 0.500000 0.7127(4) 0.250000 0.0281(13) Uani 1 2 d S T P . .
 C4 C 0.4007(5) 0.6725(3) 0.2760(3) 0.0309(10) Uani 1 1 d . . . . .
 C3 C 0.500000 0.5555(4) 0.250000 0.0359(15) Uani 1 2 d S T P . .
 H3 H 0.500000 0.503129 0.250000 0.043 Uiso 1 2 calc RS T P . .
 C6 C 0.500000 0.7974(3) 0.250000 0.0299(13) Uani 1 2 d S T P . .
 C1 C 0.2994(7) 0.5510(3) 0.3086(3) 0.0457(14) Uani 1 1 d D . . . .
 C13 C 0.0474(9) 0.4023(4) 0.4558(3) 0.0538(17) Uani 1 1 d . . . . .
 C14 C 0.1872(9) 0.3804(4) 0.4673(3) 0.0579(19) Uani 1 1 d . . . . .
 C15 C 0.2568(12) 0.3481(5) 0.5326(4) 0.080(3) Uani 1 1 d . . . . .
 C12 C -0.0237(11) 0.3951(5) 0.5103(4) 0.071(3) Uani 1 1 d . . . . .
 C9 C -0.1424(8) 0.4522(4) 0.3780(4) 0.0568(18) Uani 1 1 d . . . . .
 H9 H -0.183753 0.470727 0.333112 0.068 Uiso 1 1 calc R . . . .
 C17 C 0.0480(16) 0.3633(7) 0.5770(5) 0.095(4) Uani 1 1 d . . . . .
 H17 H 0.002118 0.357679 0.613767 0.114 Uiso 1 1 calc R . . . .
 C11 C -0.1622(11) 0.4201(6) 0.4959(4) 0.079(3) Uani 1 1 d . . . . .
 H11 H -0.212874 0.417942 0.531023 0.094 Uiso 1 1 calc R . . . .
 C16 C 0.1780(16) 0.3418(7) 0.5870(5) 0.100(4) Uani 1 1 d . . . . .
 H16 H 0.220713 0.321670 0.631053 0.120 Uiso 1 1 calc R . . . .
 C20 C 0.3811(9) 0.3709(5) 0.4214(5) 0.072(2) Uani 1 1 d . . . . .
 H20 H 0.425308 0.377989 0.384134 0.087 Uiso 1 1 calc R . . . .
 C10 C -0.2198(9) 0.4473(5) 0.4297(4) 0.068(2) Uani 1 1 d . . . . .
 H10 H -0.311336 0.462633 0.418992 0.082 Uiso 1 1 calc R . . . .
 C19 C 0.4531(12) 0.3376(6) 0.4843(6) 0.092(3) Uani 1 1 d . . . . .
 H19 H 0.543683 0.321978 0.488388 0.110 Uiso 1 1 calc R . . . .
 C18 C 0.3904(14) 0.3278(6) 0.5403(5) 0.094(3) Uani 1 1 d . . . . .
 H18 H 0.439093 0.307433 0.583039 0.112 Uiso 1 1 calc R . . . .
 N2 N 0.3240(9) 0.7336(6) 0.3737(5) 0.070(3) Uani 0.5 1 d . U . . .
 N1 N 0.2976(8) 0.7123(5) 0.3064(4) 0.043(2) Uani 0.5 1 d G U . . .
 C7 C 0.1689(9) 0.7302(7) 0.2773(5) 0.069(3) Uani 0.5 1 d G U . . .
 H7 H 0.123488 0.721542 0.230254 0.083 Uiso 0.5 1 calc R . . . .
 N3 N 0.1157(10) 0.7626(8) 0.3267(6) 0.087(4) Uani 0.5 1 d G U . . .
 C8 C 0.2116(11) 0.7647(7) 0.3862(6) 0.073(4) Uani 0.5 1 d G U . . .
 H8 H 0.201669 0.784546 0.429501 0.088 Uiso 0.5 1 calc R . . . .
 O1 O 0.281(7) 0.568(3) 0.369(2) 0.081(4) Uani 0.18(4) 1 d D U . A 1


_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 O3 2.176(4) 4_545 ?
 Cu1 O2 1.986(4) . ?
 Cu1 O4 1.905(3) . ?
 Cu1 N5 2.062(5) . ?
 Cu1 N4 2.016(6) . ?
 O3 C6 1.246(5) . ?
 O2 C1 1.262(7) . ?
 O1' C1 1.262(9) . ?
 N5 C13 1.360(9) . ?
 N5 C9 1.321(10) . ?
 C2 C4 1.391(7) . ?
 C2 C3 1.398(6) . ?
 C2 C1 1.502(7) . ?
 N4 C14 1.358(9) . ?
 N4 C20 1.325(11) . ?
 C5 C4 1.400(6) 2_655 ?
 C5 C4 1.400(6) . ?
 C5 C6 1.505(9) . ?
 C4 N1 1.472(9) . ?
 C3 H3 0.9300 . ?
 C1 O1 1.252(19) . ?
 C13 C14 1.415(12) . ?
 C13 C12 1.396(10) . ?
 C14 C15 1.413(11) . ?
 C15 C16 1.447(15) . ?
 C15 C18 1.355(16) . ?
 C12 C17 1.438(14) . ?
 C12 C11 1.416(15) . ?
 C9 H9 0.9300 . ?
 C9 C10 1.391(9) . ?
 C17 H17 0.9300 . ?
 C17 C16 1.322(17) . ?
 C11 H11 0.9300 . ?
 C11 C10 1.364(13) . ?
 C16 H16 0.9300 . ?
 C20 H20 0.9300 . ?
 C20 C19 1.395(13) . ?
 C10 H10 0.9300 . ?
 C19 H19 0.9300 . ?
 C19 C18 1.371(16) . ?
 C18 H18 0.9300 . ?
 N2 N1 1.318(7) . ?
 N2 C8 1.318(7) . ?
 N1 C7 1.318(7) . ?
 C7 H7 0.9300 . ?
 C7 N3 1.319(7) . ?
 N3 C8 1.318(7) . ?
 C8 H8 0.9300 . ?

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
 O2 Cu1 O3 101.07(18) . 4_545 ?
 O2 Cu1 N5 155.48(19) . . ?
 O2 Cu1 N4 91.2(2) . . ?
 O4 Cu1 O3 94.79(19) . 4_545 ?
 O4 Cu1 O2 92.57(15) . . ?
 O4 Cu1 N5 94.12(17) . . ?
 O4 Cu1 N4 174.89(19) . . ?
 N5 Cu1 O3 101.84(19) . 4_545 ?
 N4 Cu1 O3 87.9(2) . 4_545 ?
 N4 Cu1 N5 81.0(2) . . ?
 C6 O3 Cu1 124.0(3) . 4 ?
 C1 O2 Cu1 109.9(4) . . ?
 Cu1 O4 Cu1 128.4(3) . 2 ?
 C13 N5 Cu1 111.5(5) . . ?
 C9 N5 Cu1 129.5(5) . . ?
 C9 N5 C13 119.0(6) . . ?
 C4 C2 C3 119.1(5) . . ?
 C4 C2 C1 121.3(5) . . ?
 C3 C2 C1 119.6(5) . . ?
 C14 N4 Cu1 113.4(5) . . ?
 C20 N4 Cu1 128.3(6) . . ?
 C20 N4 C14 118.3(7) . . ?
 C4 C5 C4 118.7(6) . 2_655 ?
 C4 C5 C6 120.7(3) 2_655 . ?
 C4 C5 C6 120.7(3) . . ?
 C2 C4 C5 121.1(5) . . ?
 C2 C4 N1 118.2(5) . . ?
 C5 C4 N1 120.6(5) . . ?
 C2 C3 C2 120.8(6) 2_655 . ?
 C2 C3 H3 119.6 . . ?
 C2 C3 H3 119.6 2_655 . ?
 O3 C6 O3 126.7(6) 2_655 . ?
 O3 C6 C5 116.6(3) 2_655 . ?
 O3 C6 C5 116.6(3) . . ?
 O2 C1 C2 116.7(5) . . ?
 O1' C1 O2 123.9(7) . . ?
 O1' C1 C2 119.1(7) . . ?
 O1 C1 O2 114(3) . . ?
 O1 C1 C2 120(2) . . ?
 N5 C13 C14 117.3(6) . . ?
 N5 C13 C12 122.5(8) . . ?
 C12 C13 C14 120.3(7) . . ?
 N4 C14 C13 116.8(6) . . ?
 N4 C14 C15 121.8(9) . . ?
 C15 C14 C13 121.4(8) . . ?
 C14 C15 C16 115.9(11) . . ?
 C18 C15 C14 118.6(9) . . ?
 C18 C15 C16 125.4(10) . . ?
 C13 C12 C17 118.2(10) . . ?
 C13 C12 C11 117.5(8) . . ?
 C11 C12 C17 124.4(8) . . ?
 N5 C9 H9 119.0 . . ?
 N5 C9 C10 122.0(8) . . ?
 C10 C9 H9 119.0 . . ?
 C12 C17 H17 119.4 . . ?
 C16 C17 C12 121.2(9) . . ?
 C16 C17 H17 119.4 . . ?
 C12 C11 H11 120.7 . . ?
 C10 C11 C12 118.7(7) . . ?
 C10 C11 H11 120.7 . . ?
 C15 C16 H16 118.5 . . ?
 C17 C16 C15 123.0(9) . . ?
 C17 C16 H16 118.5 . . ?
 N4 C20 H20 119.1 . . ?
 N4 C20 C19 121.9(10) . . ?
 C19 C20 H20 119.1 . . ?
 C9 C10 H10 119.8 . . ?
 C11 C10 C9 120.4(9) . . ?
 C11 C10 H10 119.8 . . ?
 C20 C19 H19 120.0 . . ?
 C18 C19 C20 119.9(11) . . ?
 C18 C19 H19 120.0 . . ?
 C15 C18 C19 119.3(9) . . ?
 C15 C18 H18 120.3 . . ?
 C19 C18 H18 120.3 . . ?
 C8 N2 N1 108.0 . . ?
 N2 N1 C4 121.7(6) . . ?
 C7 N1 C4 130.3(6) . . ?
 C7 N1 N2 108.0 . . ?
 N1 C7 H7 126.0 . . ?
 N1 C7 N3 108.0 . . ?
 N3 C7 H7 126.0 . . ?
 C8 N3 C7 108.0 . . ?
 N2 C8 H8 126.0 . . ?
 N3 C8 N2 108.0 . . ?
 N3 C8 H8 126.0 . . ?

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 O3 C6 O3 28.2(2) 4 . . 2_655 ?
 Cu1 O3 C6 C5 -151.8(2) 4 . . . ?
 Cu1 O2 C1 O1' 3.8(14) . . . . ?
 Cu1 O2 C1 C2 -169.8(4) . . . . ?
 Cu1 O2 C1 O1 43(4) . . . . ?
 Cu1 N5 C13 C14 -2.6(7) . . . . ?
 Cu1 N5 C13 C12 176.4(5) . . . . ?
 Cu1 N5 C9 C10 -175.4(5) . . . . ?
 Cu1 N4 C14 C13 -0.8(7) . . . . ?
 Cu1 N4 C14 C15 180.0(6) . . . . ?
 Cu1 N4 C20 C19 -178.3(7) . . . . ?
 N5 C13 C14 N4 2.3(9) . . . . ?
 N5 C13 C14 C15 -178.5(6) . . . . ?
 N5 C13 C12 C17 179.5(7) . . . . ?
 N5 C13 C12 C11 -0.7(10) . . . . ?
 N5 C9 C10 C11 -0.2(12) . . . . ?
 C2 C4 N1 N2 92.0(9) . . . . ?
 C2 C4 N1 C7 -84.8(10) . . . . ?
 N4 C14 C15 C16 176.8(8) . . . . ?
 N4 C14 C15 C18 -1.3(12) . . . . ?
 N4 C20 C19 C18 -1.0(16) . . . . ?
 C5 C4 N1 N2 -85.0(8) . . . . ?
 C5 C4 N1 C7 98.3(9) . . . . ?
 C4 C2 C3 C2 0.7(3) . . . 2_655 ?
 C4 C2 C1 O2 166.5(6) . . . . ?
 C4 C2 C1 O1' -7.3(14) . . . . ?
 C4 C2 C1 O1 -49(4) . . . . ?
 C4 C5 C4 C2 0.7(4) 2_655 . . . ?
 C4 C5 C4 N1 177.6(6) 2_655 . . . ?
 C4 C5 C6 O3 129.2(4) 2_655 . . . ?
 C4 C5 C6 O3 129.2(4) . . . 2_655 ?
 C4 C5 C6 O3 -50.8(4) 2_655 . . 2_655 ?
 C4 C5 C6 O3 -50.8(4) . . . . ?
 C4 N1 C7 N3 177.1(10) . . . . ?
 C3 C2 C4 C5 -1.4(7) . . . . ?
 C3 C2 C4 N1 -178.4(5) . . . . ?
 C3 C2 C1 O2 -15.5(8) . . . . ?
 C3 C2 C1 O1' 170.6(12) . . . . ?
 C3 C2 C1 O1 129(4) . . . . ?
 C6 C5 C4 C2 -179.3(4) . . . . ?
 C6 C5 C4 N1 -2.4(6) . . . . ?
 C1 C2 C4 C5 176.5(5) . . . . ?
 C1 C2 C4 N1 -0.4(8) . . . . ?
 C1 C2 C3 C2 -177.3(6) . . . 2_655 ?
 C13 N5 C9 C10 1.7(10) . . . . ?
 C13 C14 C15 C16 -2.3(12) . . . . ?
 C13 C14 C15 C18 179.5(8) . . . . ?
 C13 C12 C17 C16 0.4(14) . . . . ?
 C13 C12 C11 C10 2.1(11) . . . . ?
 C14 N4 C20 C19 -1.6(12) . . . . ?
 C14 C13 C12 C17 -1.5(11) . . . . ?
 C14 C13 C12 C11 178.2(7) . . . . ?
 C14 C15 C16 C17 1.2(16) . . . . ?
 C14 C15 C18 C19 -1.4(15) . . . . ?
 C12 C13 C14 N4 -176.6(6) . . . . ?
 C12 C13 C14 C15 2.6(10) . . . . ?
 C12 C17 C16 C15 -0.3(18) . . . . ?
 C12 C11 C10 C9 -1.7(12) . . . . ?
 C9 N5 C13 C14 179.8(6) . . . . ?
 C9 N5 C13 C12 -1.2(9) . . . . ?
 C17 C12 C11 C10 -178.1(8) . . . . ?
 C11 C12 C17 C16 -179.3(10) . . . . ?
 C16 C15 C18 C19 -179.4(10) . . . . ?
 C20 N4 C14 C13 -178.0(6) . . . . ?
 C20 N4 C14 C15 2.8(10) . . . . ?
 C20 C19 C18 C15 2.6(17) . . . . ?
 C18 C15 C16 C17 179.2(11) . . . . ?
 N2 N1 C7 N3 0.0 . . . . ?
 N1 N2 C8 N3 0.0 . . . . ?
 N1 C7 N3 C8 0.0 . . . . ?
 C7 N3 C8 N2 0.0 . . . . ?
 C8 N2 N1 C4 -177.4(9) . . . . ?
 C8 N2 N1 C7 0.0 . . . . ?

_olex2_submission_special_instructions  'No special instructions were received'
