data_cu_03121352_0m
_audit_creation_date               2025-02-26
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Bourhis, L.J., Dolomanov, O.V., Gildea, R.J., Howard, J.A.K., Puschmann, H.
 (2015). Acta Cryst. A71, 59-75.

Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.
;
_chemical_formula_moiety           '4(C20 H16 N3)'
_chemical_formula_sum              'C80 H64 N12'
_chemical_formula_weight           1193.480
loop_
  _atom_type_symbol
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_Cromer_Mann_a1
  _atom_type_scat_Cromer_Mann_a2
  _atom_type_scat_Cromer_Mann_a3
  _atom_type_scat_Cromer_Mann_a4
  _atom_type_scat_Cromer_Mann_b1
  _atom_type_scat_Cromer_Mann_b2
  _atom_type_scat_Cromer_Mann_b3
  _atom_type_scat_Cromer_Mann_b4
  _atom_type_scat_Cromer_Mann_c
  _atom_type_scat_source
  _atom_type_scat_dispersion_source
 C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
 51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
 57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
 N 0.03110 0.01806 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
 0.58260 -11.52900 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
 'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'

_space_group_crystal_system        'monoclinic'
_space_group_IT_number             14
_space_group_name_H-M_alt          'P 1 21/c 1'
_space_group_name_Hall             '-P 2ybc'
loop_
  _space_group_symop_id
  _space_group_symop_operation_xyz
 1 x,y,z
 2 -x,y+1/2,-z+1/2
 3 -x,-y,-z
 4 x,-y-1/2,z-1/2

_symmetry_Int_Tables_number        14
_cell_length_a                     8.7434(3)
_cell_length_b                     11.3513(4)
_cell_length_c                     16.3377(6)
_cell_angle_alpha                  90
_cell_angle_beta                   98.474(2)
_cell_angle_gamma                  90
_cell_volume                       1603.8(1)
_cell_formula_units_Z              1
_cell_measurement_reflns_used      1057
_cell_measurement_temperature      300.00
_cell_measurement_theta_max        4.76
_cell_measurement_theta_min        68.45
_exptl_absorpt_coefficient_mu      0.581
_exptl_crystal_colour              'clear yellowish yellow'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     yellowish
_exptl_crystal_colour_primary      yellow
_exptl_crystal_density_diffrn      1.236
_exptl_crystal_description         block
_exptl_crystal_F_000               629.927
_exptl_crystal_size_max            0.15
_exptl_crystal_size_mid            0.1
_exptl_crystal_size_min            0.1
_diffrn_reflns_av_R_equivalents    0.1038
_diffrn_reflns_av_unetI/netI       0.0770
_diffrn_reflns_Laue_measured_fraction_full  0.9935
_diffrn_reflns_Laue_measured_fraction_max  0.9915
_diffrn_reflns_limit_h_max         10
_diffrn_reflns_limit_h_min         -10
_diffrn_reflns_limit_k_max         13
_diffrn_reflns_limit_k_min         -13
_diffrn_reflns_limit_l_max         19
_diffrn_reflns_limit_l_min         -19
_diffrn_reflns_number              18547
_diffrn_reflns_point_group_measured_fraction_full  0.9935
_diffrn_reflns_point_group_measured_fraction_max  0.9915
_diffrn_reflns_theta_full          67.6840
_diffrn_reflns_theta_max           68.46
_diffrn_reflns_theta_min           4.76
_diffrn_ambient_temperature        300.00
_diffrn_measured_fraction_theta_full  0.9935
_diffrn_measured_fraction_theta_max  0.9915
_diffrn_measurement_device_type    'Bruker APEX-IV CCD'
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source_current             1.1
_diffrn_source_power               0.05500000000000001
_diffrn_source_voltage             50.0
_reflns_Friedel_coverage           0.0
_reflns_limit_h_max                10
_reflns_limit_h_min                -10
_reflns_limit_k_max                13
_reflns_limit_k_min                0
_reflns_limit_l_max                19
_reflns_limit_l_min                0
_reflns_number_gt                  2253
_reflns_number_total               2927
_reflns_threshold_expression       I>=2u(I)
_computing_molecular_graphics      'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement    'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution      'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max           0.5451
_refine_diff_density_min           -0.3927
_refine_diff_density_rms           0.0842
_refine_ls_d_res_high              0.8288
_refine_ls_d_res_low               9.2886
_refine_ls_goodness_of_fit_ref     1.0311
_refine_ls_hydrogen_treatment      constr
_refine_ls_matrix_type             full
_refine_ls_number_constraints      27
_refine_ls_number_parameters       210
_refine_ls_number_reflns           2927
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0884
_refine_ls_R_factor_gt             0.0758
_refine_ls_restrained_S_all        1.0311
_refine_ls_shift/su_max            0.0004
_refine_ls_shift/su_mean           0.0001
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.1492P)²+0.2063P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.2120
_refine_ls_wR_factor_ref           0.2256
_olex2_refinement_description
;
;
_atom_sites_solution_primary       iterative
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_refinement_flags_posn
 N2 N 0.2785(2) 0.19408(17) 0.58291(12) 0.0500(5) Uani 1.000000 .
 N1 N 0.3994(3) 0.1304(2) 0.71953(12) 0.0611(6) Uani 1.000000 .
 C1 C 0.0922(2) -0.0707(2) 0.39385(14) 0.0536(6) Uani 1.000000 .
 C C 0.4047(3) -0.0986(2) 0.63346(14) 0.0532(6) Uani 1.000000 .
 N N 0.4612(4) -0.1795(2) 0.66667(15) 0.0782(7) Uani 1.000000 .
 C3 C 0.1649(3) -0.2514(2) 0.33117(15) 0.0574(6) Uani 1.000000 .
 C4 C 0.3452(2) 0.1113(2) 0.63738(14) 0.0478(5) Uani 1.000000 .
 C5 C 0.3382(2) 0.00490(19) 0.59610(13) 0.0454(5) Uani 1.000000 .
 C6 C 0.2298(3) 0.1398(2) 0.50588(14) 0.0512(6) Uani 1.000000 .
 C7 C 0.2637(2) 0.0231(2) 0.51229(13) 0.0461(5) Uani 1.000000 .
 C8 C 0.0613(3) -0.1596(2) 0.33643(15) 0.0599(7) Uani 1.000000 .
 C9 C 0.2298(2) -0.0685(2) 0.44906(13) 0.0457(5) Uani 1.000000 .
 C10 C 0.2624(3) 0.3186(2) 0.59420(17) 0.0567(6) Uani 1.000000 .
 C11 C 0.3351(2) -0.1601(2) 0.44286(14) 0.0511(6) Uani 1.000000 .
 C12 C 0.3019(3) -0.2484(2) 0.38560(16) 0.0571(6) Uani 1.000000 .
 C13 C 0.2592(3) 0.3663(2) 0.6726(2) 0.0686(8) Uani 1.000000 .
 C14 C 0.2487(4) 0.3887(2) 0.5240(2) 0.0740(8) Uani 1.000000 .
 C15 C 0.1296(4) -0.3507(3) 0.2703(2) 0.0857(10) Uani 1.000000 .
 C16 C 0.1616(4) 0.2158(3) 0.43569(18) 0.0726(8) Uani 1.000000 .
 C17 C 0.2477(4) 0.4888(3) 0.6794(3) 0.0861(10) Uani 1.000000 .
 C18 C 0.2349(5) 0.5588(3) 0.6111(3) 0.1030(13) Uani 1.000000 .
 C19 C 0.2475(5) 0.3329(3) 0.4399(2) 0.0881(10) Uani 1.000000 .
 C1a C 0.2334(5) 0.5096(3) 0.5345(3) 0.1002(12) Uani 1.000000 .
 H17 H 0.2488(4) 0.5228(3) 0.7313(3) 0.1033(12) Uiso 1.000000 R
 H18 H 0.2272(5) 0.6400(3) 0.6164(3) 0.1236(16) Uiso 1.000000 R
 H1aa H 0.2218(5) 0.5583(3) 0.4882(3) 0.1203(14) Uiso 1.000000 R
 H11 H 0.4288(2) -0.1611(2) 0.47810(14) 0.0613(7) Uiso 1.000000 R
 H12 H 0.3739(3) -0.3081(2) 0.38332(16) 0.0685(8) Uiso 1.000000 R
 H8 H -0.0313(3) -0.1582(2) 0.30018(15) 0.0718(8) Uiso 1.000000 R
 H1 H 0.0199(2) -0.0111(2) 0.39582(14) 0.0643(7) Uiso 1.000000 R
 H15a H 0.0341(17) -0.3875(16) 0.2784(12) 0.1286(16) Uiso 1.000000 GR
 H15b H 0.120(3) -0.3203(5) 0.2150(2) 0.1286(16) Uiso 1.000000 GR
 H15c H 0.2115(16) -0.4077(12) 0.2787(12) 0.1286(16) Uiso 1.000000 GR
 H16a H 0.1696(4) 0.1768(3) 0.38365(18) 0.0872(10) Uiso 1.000000 R
 H16b H 0.0530(4) 0.2294(3) 0.43860(18) 0.0872(10) Uiso 1.000000 R
 H19a H 0.1974(5) 0.3854(3) 0.3974(2) 0.1058(12) Uiso 1.000000 R
 H19b H 0.3529(5) 0.3201(3) 0.4299(2) 0.1058(12) Uiso 1.000000 R
 H1a H 0.463(2) 0.0754(11) 0.7372(4) 0.0733(7) Uiso 1.000000 GR
 H1b H 0.446(2) 0.1974(9) 0.7254(2) 0.0733(7) Uiso 1.000000 GR


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
 N2 C4 1.365(3) . ?
 N2 C6 1.410(3) . ?
 N2 C10 1.435(3) . ?
 N1 C4 1.373(3) . ?
 N1 H1a 0.8600 . ?
 N1 H1b 0.8600 . ?
 C1 C8 1.377(4) . ?
 C1 C9 1.393(3) . ?
 C1 H1 0.9300 . ?
 C N 1.141(3) . ?
 C C5 1.409(3) . ?
 C3 C8 1.393(4) . ?
 C3 C12 1.383(3) . ?
 C3 C15 1.505(4) . ?
 C4 C5 1.380(3) . ?
 C5 C7 1.442(3) . ?
 C6 C7 1.358(3) . ?
 C6 C16 1.488(3) . ?
 C7 C9 1.465(3) . ?
 C8 H8 0.9300 . ?
 C9 C11 1.402(3) . ?
 C10 C13 1.395(4) . ?
 C10 C14 1.387(4) . ?
 C11 C12 1.372(3) . ?
 C11 H11 0.9300 . ?
 C12 H12 0.9300 . ?
 C13 C17 1.400(4) . ?
 C14 C19 1.511(5) . ?
 C14 C1a 1.392(4) . ?
 C15 H15a 0.9600 . ?
 C15 H15b 0.9600 . ?
 C15 H15c 0.9600 . ?
 C16 C19 1.524(5) . ?
 C16 H16a 0.9700 . ?
 C16 H16b 0.9700 . ?
 C17 C18 1.361(6) . ?
 C17 H17 0.9300 . ?
 C18 C1a 1.368(6) . ?
 C18 H18 0.9300 . ?
 C19 H19a 0.9700 . ?
 C19 H19b 0.9700 . ?
 C1a H1aa 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
 C6 N2 C4 108.95(19) . . ?
 C10 N2 C4 129.4(2) . . ?
 C10 N2 C6 121.5(2) . . ?
 H1a N1 C4 109.1 . . ?
 H1b N1 C4 109.7 . . ?
 H1b N1 H1a 109.5 . . ?
 C9 C1 C8 121.2(2) . . ?
 H1 C1 C8 119.39(14) . . ?
 H1 C1 C9 119.39(14) . . ?
 C5 C N 177.0(3) . . ?
 C12 C3 C8 116.8(2) . . ?
 C15 C3 C8 122.0(2) . . ?
 C15 C3 C12 121.2(3) . . ?
 N1 C4 N2 125.5(2) . . ?
 C5 C4 N2 107.47(19) . . ?
 C5 C4 N1 126.9(2) . . ?
 C4 C5 C 122.2(2) . . ?
 C7 C5 C 129.1(2) . . ?
 C7 C5 C4 108.6(2) . . ?
 C7 C6 N2 108.90(19) . . ?
 C16 C6 N2 117.9(2) . . ?
 C16 C6 C7 133.1(2) . . ?
 C6 C7 C5 106.0(2) . . ?
 C9 C7 C5 125.7(2) . . ?
 C9 C7 C6 128.2(2) . . ?
 C3 C8 C1 121.8(2) . . ?
 H8 C8 C1 119.12(14) . . ?
 H8 C8 C3 119.12(14) . . ?
 C7 C9 C1 122.3(2) . . ?
 C11 C9 C1 117.0(2) . . ?
 C11 C9 C7 120.70(19) . . ?
 C13 C10 N2 121.1(2) . . ?
 C14 C10 N2 117.2(2) . . ?
 C14 C10 C13 121.7(3) . . ?
 C12 C11 C9 121.0(2) . . ?
 H11 C11 C9 119.48(13) . . ?
 H11 C11 C12 119.48(14) . . ?
 C11 C12 C3 122.2(2) . . ?
 H12 C12 C3 118.90(15) . . ?
 H12 C12 C11 118.90(14) . . ?
 C17 C13 C10 118.1(3) . . ?
 C19 C14 C10 120.0(2) . . ?
 C1a C14 C10 117.5(3) . . ?
 C1a C14 C19 122.5(3) . . ?
 H15a C15 C3 109.5 . . ?
 H15b C15 C3 109.5 . . ?
 H15b C15 H15a 109.5 . . ?
 H15c C15 C3 109.5 . . ?
 H15c C15 H15a 109.5 . . ?
 H15c C15 H15b 109.5 . . ?
 C19 C16 C6 109.4(2) . . ?
 H16a C16 C6 109.80(15) . . ?
 H16a C16 C19 109.80(18) . . ?
 H16b C16 C6 109.80(16) . . ?
 H16b C16 C19 109.80(19) . . ?
 H16b C16 H16a 108.2 . . ?
 C18 C17 C13 120.8(3) . . ?
 H17 C17 C13 119.6(2) . . ?
 H17 C17 C18 119.6(2) . . ?
 C1a C18 C17 120.1(3) . . ?
 H18 C18 C17 120.0(2) . . ?
 H18 C18 C1a 120.0(2) . . ?
 C16 C19 C14 110.1(3) . . ?
 H19a C19 C14 109.63(16) . . ?
 H19a C19 C16 109.63(16) . . ?
 H19b C19 C14 109.6(2) . . ?
 H19b C19 C16 109.63(19) . . ?
 H19b C19 H19a 108.1 . . ?
 C18 C1a C14 121.8(4) . . ?
 H1aa C1a C14 119.1(3) . . ?
 H1aa C1a C18 119.1(2) . . ?

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
 N2 C4 C5 C 176.57(17) . . . . ?
 N2 C4 C5 C7 -0.03(19) . . . . ?
 N2 C6 C7 C5 -0.87(19) . . . . ?
 N2 C6 C7 C9 177.71(15) . . . . ?
 N2 C6 C16 C19 37.7(3) . . . . ?
 N2 C10 C13 C17 178.2(2) . . . . ?
 N2 C10 C14 C19 1.4(3) . . . . ?
 N2 C10 C14 C1a -179.9(3) . . . . ?
 N1 C4 C5 C -7.3(3) . . . . ?
 N1 C4 C5 C7 176.1(3) . . . . ?
 C1 C8 C3 C12 -1.0(3) . . . . ?
 C1 C8 C3 C15 178.1(3) . . . . ?
 C1 C9 C7 C5 140.1(2) . . . . ?
 C1 C9 C7 C6 -38.2(3) . . . . ?
 C1 C9 C11 C12 -0.9(2) . . . . ?
 C C5 C7 C6 -175.7(3) . . . . ?
 C C5 C7 C9 5.7(3) . . . . ?
 C3 C12 C11 C9 0.4(3) . . . . ?
 C4 C5 C7 C6 0.6(2) . . . . ?
 C4 C5 C7 C9 -178.06(17) . . . . ?
 C5 C7 C6 C16 176.1(2) . . . . ?
 C5 C7 C9 C11 -38.6(3) . . . . ?
 C6 C7 C9 C11 143.1(2) . . . . ?
 C6 C16 C19 C14 -54.0(3) . . . . ?
 C7 C9 C11 C12 177.8(2) . . . . ?
 C10 C13 C17 C18 2.1(3) . . . . ?
 C10 C14 C19 C16 36.5(3) . . . . ?
 C10 C14 C1a C18 1.4(4) . . . . ?
 C13 C17 C18 C1a -0.1(4) . . . . ?
 C14 C1a C18 C17 -1.7(5) . . . . ?


_olex2_submission_special_instructions  'No special instructions were received'
