#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:10:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/24/7132401.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_7132401
loop_
_publ_author_name
'Gridneva, Tatiana'
'Karimata, Ayumu'
'Bansal, Richa'
'Fayzullin, Robert R.'
'Vasylevskyi, Serhii'
'Bruhacs, Andrew'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Deep-red photoluminescent mechanoresponsive polymers with dynamic
 CuI-arylamide mechanophores.
;
_journal_issue                   2
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              212
_journal_page_last               215
_journal_paper_doi               10.1039/d3cc04643e
_journal_volume                  60
_journal_year                    2023
_chemical_formula_moiety         'C34 H42 Cu N5'
_chemical_formula_sum            'C34 H42 Cu N5'
_chemical_formula_weight         584.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-12 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.10177(5)
_cell_length_b                   19.65119(7)
_cell_length_c                   20.19471(9)
_cell_measurement_reflns_used    69618
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6150
_cell_measurement_theta_min      4.2660
_cell_volume                     5993.14(4)
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            93569
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.074
_diffrn_reflns_theta_min         4.292
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.257
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_description       prism
_exptl_crystal_F_000             2480
_exptl_crystal_recrystallization_method 'THF/diethyl ether'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.074
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         6463
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0335
_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)+(0.0441P)²+3.7040P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0896
_refine_ls_wR_factor_ref         0.0902
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6281
_reflns_number_total             6463
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04643e5.cif
_cod_data_source_block           jk1161
_cod_depositor_comments
'Adding full bibliography for 7132392--7132402.cif.'
_cod_database_code               7132401
_shelx_shelxl_version_number     2018/3
_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_min   0.805
_shelx_estimated_absorpt_t_max   0.913
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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 0.23663(2) 0.43715(2) 0.48704(2) 0.01626(7) Uani 1 1 d . . . . .
N1 N 0.36256(7) 0.45991(5) 0.44349(6) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.26334(7) 0.34449(6) 0.44113(6) 0.0163(2) Uani 1 1 d . . . . .
N3 N 0.19378(7) 0.46462(5) 0.38365(6) 0.0162(2) Uani 1 1 d . . . . .
N4 N 0.43933(7) 0.33311(6) 0.54335(6) 0.0182(2) Uani 1 1 d . . . . .
N5 N 0.19540(7) 0.45929(6) 0.57529(6) 0.0170(2) Uani 1 1 d . . . . .
C11 C 0.26976(9) 0.50215(8) 0.35469(7) 0.0226(3) Uani 1 1 d . . . . .
H11A H 0.264862 0.550883 0.366554 0.027 Uiso 1 1 calc R U . . .
H11B H 0.267211 0.498589 0.305828 0.027 Uiso 1 1 calc R U . . .
C12 C 0.35797(9) 0.47517(7) 0.37859(7) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.42935(9) 0.46664(7) 0.33635(7) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.425219 0.479586 0.291129 0.027 Uiso 1 1 calc R U . . .
C14 C 0.50734(10) 0.43872(8) 0.36130(8) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.557770 0.433225 0.333691 0.030 Uiso 1 1 calc R U . . .
C15 C 0.50987(9) 0.41920(7) 0.42700(8) 0.0225(3) Uani 1 1 d . . . . .
H15 H 0.561313 0.398155 0.444712 0.027 Uiso 1 1 calc R U . . .
C16 C 0.43641(9) 0.43066(6) 0.46692(7) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.43667(9) 0.40803(6) 0.53849(7) 0.0179(3) Uani 1 1 d . . . . .
H17A H 0.488859 0.427519 0.561308 0.022 Uiso 1 1 calc R U . . .
H17B H 0.382799 0.425258 0.560842 0.022 Uiso 1 1 calc R U . . .
C21 C 0.18385(9) 0.39830(7) 0.34965(7) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.195661 0.404712 0.301838 0.025 Uiso 1 1 calc R U . . .
H21B H 0.121793 0.382805 0.354368 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24480(9) 0.34329(7) 0.37586(7) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.27865(10) 0.29377(7) 0.33398(7) 0.0211(3) Uani 1 1 d . . . . .
H23 H 0.262940 0.293128 0.288429 0.025 Uiso 1 1 calc R U . . .
C24 C 0.33590(10) 0.24513(7) 0.35966(8) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.359389 0.210325 0.332141 0.030 Uiso 1 1 calc R U . . .
C25 C 0.35807(10) 0.24830(7) 0.42602(8) 0.0228(3) Uani 1 1 d . . . . .
H25 H 0.398174 0.216207 0.444399 0.027 Uiso 1 1 calc R U . . .
C26 C 0.32130(9) 0.29877(6) 0.46566(7) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.34858(9) 0.30519(7) 0.53744(7) 0.0186(3) Uani 1 1 d . . . . .
H27A H 0.306530 0.335479 0.560800 0.022 Uiso 1 1 calc R U . . .
H27B H 0.346147 0.259881 0.558789 0.022 Uiso 1 1 calc R U . . .
C31 C 0.10871(9) 0.50573(7) 0.38278(7) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.08134(10) 0.52614(9) 0.31237(8) 0.0291(3) Uani 1 1 d . . . . .
H32A H 0.128028 0.554062 0.292436 0.044 Uiso 1 1 calc R U . . .
H32B H 0.026120 0.552272 0.314095 0.044 Uiso 1 1 calc R U . . .
H32C H 0.072385 0.485111 0.285604 0.044 Uiso 1 1 calc R U . . .
C33 C 0.12090(10) 0.56940(7) 0.42543(9) 0.0271(3) Uani 1 1 d . . . . .
H33A H 0.140027 0.556070 0.469946 0.041 Uiso 1 1 calc R U . . .
H33B H 0.064623 0.594053 0.428304 0.041 Uiso 1 1 calc R U . . .
H33C H 0.165854 0.598847 0.405339 0.041 Uiso 1 1 calc R U . . .
C34 C 0.03489(9) 0.46454(7) 0.41588(8) 0.0239(3) Uani 1 1 d . . . . .
H34A H 0.016998 0.427200 0.386622 0.036 Uiso 1 1 calc R U . . .
H34B H -0.016064 0.494179 0.424313 0.036 Uiso 1 1 calc R U . . .
H34C H 0.056488 0.445873 0.457879 0.036 Uiso 1 1 calc R U . . .
C41 C 0.48978(9) 0.30790(7) 0.60228(8) 0.0227(3) Uani 1 1 d . . . . .
C42 C 0.58572(10) 0.33370(9) 0.59724(9) 0.0327(4) Uani 1 1 d . . . . .
H42A H 0.608691 0.324507 0.552744 0.049 Uiso 1 1 calc R U . . .
H42B H 0.622456 0.310221 0.630078 0.049 Uiso 1 1 calc R U . . .
H42C H 0.587126 0.382792 0.605687 0.049 Uiso 1 1 calc R U . . .
C43 C 0.49557(11) 0.23023(8) 0.59938(9) 0.0319(4) Uani 1 1 d . . . . .
H43A H 0.436384 0.210725 0.605366 0.048 Uiso 1 1 calc R U . . .
H43B H 0.534773 0.213902 0.634638 0.048 Uiso 1 1 calc R U . . .
H43C H 0.519261 0.216305 0.556281 0.048 Uiso 1 1 calc R U . . .
C44 C 0.44797(12) 0.33016(10) 0.66781(8) 0.0352(4) Uani 1 1 d . . . . .
H44A H 0.447143 0.379963 0.670199 0.053 Uiso 1 1 calc R U . . .
H44B H 0.482749 0.311981 0.704765 0.053 Uiso 1 1 calc R U . . .
H44C H 0.387246 0.312783 0.670433 0.053 Uiso 1 1 calc R U . . .
C511 C 0.20741(8) 0.52273(7) 0.60321(7) 0.0167(2) Uani 1 1 d . . . . .
C512 C 0.16585(9) 0.54496(7) 0.66212(7) 0.0195(3) Uani 1 1 d . . . . .
H512 H 0.130669 0.513737 0.686568 0.023 Uiso 1 1 calc R U . . .
C513 C 0.17500(9) 0.61102(7) 0.68522(7) 0.0217(3) Uani 1 1 d . . . . .
H513 H 0.145772 0.624097 0.724882 0.026 Uiso 1 1 calc R U . . .
C514 C 0.22621(9) 0.65853(7) 0.65138(8) 0.0229(3) Uani 1 1 d . . . . .
H514 H 0.232992 0.703573 0.667684 0.028 Uiso 1 1 calc R U . . .
C515 C 0.26711(9) 0.63813(7) 0.59302(8) 0.0214(3) Uani 1 1 d . . . . .
H515 H 0.301746 0.669930 0.568843 0.026 Uiso 1 1 calc R U . . .
C516 C 0.25827(9) 0.57203(7) 0.56939(7) 0.0191(3) Uani 1 1 d . . . . .
H516 H 0.287231 0.559677 0.529392 0.023 Uiso 1 1 calc R U . . .
C521 C 0.16824(9) 0.40488(7) 0.61477(7) 0.0183(3) Uani 1 1 d . . . . .
C522 C 0.11662(9) 0.35274(7) 0.58682(8) 0.0237(3) Uani 1 1 d . . . . .
H522 H 0.098253 0.356497 0.541976 0.028 Uiso 1 1 calc R U . . .
C523 C 0.09178(10) 0.29573(8) 0.62327(10) 0.0329(4) Uani 1 1 d . . . . .
H523 H 0.056794 0.261352 0.603034 0.039 Uiso 1 1 calc R U . . .
C524 C 0.11756(12) 0.28861(9) 0.68881(10) 0.0391(4) Uani 1 1 d . . . . .
H524 H 0.099289 0.250286 0.714016 0.047 Uiso 1 1 calc R U . . .
C525 C 0.17049(13) 0.33847(9) 0.71678(9) 0.0375(4) Uani 1 1 d . . . . .
H525 H 0.189661 0.333669 0.761340 0.045 Uiso 1 1 calc R U . . .
C526 C 0.19598(11) 0.39534(8) 0.68078(7) 0.0268(3) Uani 1 1 d . . . . .
H526 H 0.232879 0.428509 0.701018 0.032 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
N5 Cu1 N2 131.92(5) . . ?
N5 Cu1 N1 128.02(5) . . ?
N2 Cu1 N1 80.09(4) . . ?
N5 Cu1 N3 134.98(4) . . ?
N2 Cu1 N3 81.52(4) . . ?
N1 Cu1 N3 79.89(4) . . ?
C16 N1 C12 118.80(12) . . ?
C16 N1 Cu1 120.26(9) . . ?
C12 N1 Cu1 113.61(9) . . ?
C22 N2 C26 118.84(12) . . ?
C22 N2 Cu1 114.23(9) . . ?
C26 N2 Cu1 123.00(9) . . ?
C21 N3 C11 109.45(11) . . ?
C21 N3 C31 112.17(10) . . ?
C11 N3 C31 112.67(10) . . ?
C21 N3 Cu1 104.36(8) . . ?
C11 N3 Cu1 105.21(8) . . ?
C31 N3 Cu1 112.43(8) . . ?
C17 N4 C27 109.81(10) . . ?
C17 N4 C41 113.37(11) . . ?
C27 N4 C41 114.35(11) . . ?
C511 N5 C521 119.82(11) . . ?
C511 N5 Cu1 122.44(9) . . ?
C521 N5 Cu1 116.62(9) . . ?
N3 C11 C12 112.40(11) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 122.19(13) . . ?
N1 C12 C11 115.72(12) . . ?
C13 C12 C11 122.09(13) . . ?
C12 C13 C14 118.86(13) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.68(13) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.34(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.92(13) . . ?
N1 C16 C17 117.73(12) . . ?
C15 C16 C17 120.32(12) . . ?
N4 C17 C16 110.90(11) . . ?
N4 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N3 C21 C22 113.86(11) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C23 122.16(13) . . ?
N2 C22 C21 117.08(12) . . ?
C23 C22 C21 120.76(13) . . ?
C22 C23 C24 118.97(13) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 118.78(13) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.58(13) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 121.52(13) . . ?
N2 C26 C27 118.25(12) . . ?
C25 C26 C27 120.19(12) . . ?
N4 C27 C26 111.12(11) . . ?
N4 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C31 C33 109.08(11) . . ?
N3 C31 C34 109.26(10) . . ?
C33 C31 C34 105.91(12) . . ?
N3 C31 C32 112.20(11) . . ?
C33 C31 C32 109.90(12) . . ?
C34 C31 C32 110.28(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C43 109.20(12) . . ?
N4 C41 C44 112.51(11) . . ?
C43 C41 C44 109.99(14) . . ?
N4 C41 C42 108.52(12) . . ?
C43 C41 C42 105.81(12) . . ?
C44 C41 C42 110.59(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C511 C516 119.56(12) . . ?
N5 C511 C512 124.35(12) . . ?
C516 C511 C512 115.87(12) . . ?
C513 C512 C511 121.87(13) . . ?
C513 C512 H512 119.1 . . ?
C511 C512 H512 119.1 . . ?
C512 C513 C514 121.22(13) . . ?
C512 C513 H513 119.4 . . ?
C514 C513 H513 119.4 . . ?
C515 C514 C513 118.03(13) . . ?
C515 C514 H514 121.0 . . ?
C513 C514 H514 121.0 . . ?
C514 C515 C516 121.20(13) . . ?
C514 C515 H515 119.4 . . ?
C516 C515 H515 119.4 . . ?
C515 C516 C511 121.80(13) . . ?
C515 C516 H516 119.1 . . ?
C511 C516 H516 119.1 . . ?
N5 C521 C522 119.47(13) . . ?
N5 C521 C526 123.70(13) . . ?
C522 C521 C526 116.58(13) . . ?
C523 C522 C521 121.58(15) . . ?
C523 C522 H522 119.2 . . ?
C521 C522 H522 119.2 . . ?
C524 C523 C522 120.68(16) . . ?
C524 C523 H523 119.7 . . ?
C522 C523 H523 119.7 . . ?
C525 C524 C523 118.68(15) . . ?
C525 C524 H524 120.7 . . ?
C523 C524 H524 120.7 . . ?
C524 C525 C526 121.07(17) . . ?
C524 C525 H525 119.5 . . ?
C526 C525 H525 119.5 . . ?
C525 C526 C521 121.34(16) . . ?
C525 C526 H526 119.3 . . ?
C521 C526 H526 119.3 . . ?
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 N5 1.9373(11) . ?
Cu1 N2 2.0827(11) . ?
Cu1 N1 2.1426(11) . ?
Cu1 N3 2.2516(11) . ?
N1 C16 1.3410(17) . ?
N1 C12 1.3462(18) . ?
N2 C22 1.3477(18) . ?
N2 C26 1.3487(17) . ?
N3 C21 1.4806(17) . ?
N3 C11 1.4841(17) . ?
N3 C31 1.5177(16) . ?
N4 C17 1.4761(16) . ?
N4 C27 1.4812(17) . ?
N4 C41 1.4973(17) . ?
N5 C511 1.3803(17) . ?
N5 C521 1.3954(17) . ?
C11 C12 1.5128(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.5123(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5153(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3869(19) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3902(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.5121(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.5301(19) . ?
C31 C34 1.5312(19) . ?
C31 C32 1.534(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C43 1.530(2) . ?
C41 C44 1.530(2) . ?
C41 C42 1.538(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C511 C516 1.4124(19) . ?
C511 C512 1.4143(19) . ?
C512 C513 1.3862(19) . ?
C512 H512 0.9500 . ?
C513 C514 1.392(2) . ?
C513 H513 0.9500 . ?
C514 C515 1.390(2) . ?
C514 H514 0.9500 . ?
C515 C516 1.390(2) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C522 1.406(2) . ?
C521 C526 1.410(2) . ?
C522 C523 1.392(2) . ?
C522 H522 0.9500 . ?
C523 C524 1.387(3) . ?
C523 H523 0.9500 . ?
C524 C525 1.385(3) . ?
C524 H524 0.9500 . ?
C525 C526 1.388(2) . ?
C525 H525 0.9500 . ?
C526 H526 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
C21 N3 C11 C12 -76.86(14) . . . . ?
C31 N3 C11 C12 157.60(12) . . . . ?
Cu1 N3 C11 C12 34.77(13) . . . . ?
C16 N1 C12 C13 -5.20(19) . . . . ?
Cu1 N1 C12 C13 -155.41(11) . . . . ?
C16 N1 C12 C11 174.69(11) . . . . ?
Cu1 N1 C12 C11 24.48(14) . . . . ?
N3 C11 C12 N1 -41.91(17) . . . . ?
N3 C11 C12 C13 137.98(13) . . . . ?
N1 C12 C13 C14 2.7(2) . . . . ?
C11 C12 C13 C14 -177.21(13) . . . . ?
C12 C13 C14 C15 1.4(2) . . . . ?
C13 C14 C15 C16 -2.9(2) . . . . ?
C12 N1 C16 C15 3.67(19) . . . . ?
Cu1 N1 C16 C15 151.85(11) . . . . ?
C12 N1 C16 C17 -174.39(11) . . . . ?
Cu1 N1 C16 C17 -26.20(15) . . . . ?
C14 C15 C16 N1 0.3(2) . . . . ?
C14 C15 C16 C17 178.35(13) . . . . ?
C27 N4 C17 C16 -84.03(13) . . . . ?
C41 N4 C17 C16 146.69(11) . . . . ?
N1 C16 C17 N4 111.85(13) . . . . ?
C15 C16 C17 N4 -66.24(16) . . . . ?
C11 N3 C21 C22 82.52(14) . . . . ?
C31 N3 C21 C22 -151.65(11) . . . . ?
Cu1 N3 C21 C22 -29.66(13) . . . . ?
C26 N2 C22 C23 4.48(19) . . . . ?
Cu1 N2 C22 C23 162.87(10) . . . . ?
C26 N2 C22 C21 -176.25(11) . . . . ?
Cu1 N2 C22 C21 -17.85(15) . . . . ?
N3 C21 C22 N2 34.12(17) . . . . ?
N3 C21 C22 C23 -146.60(13) . . . . ?
N2 C22 C23 C24 -2.2(2) . . . . ?
C21 C22 C23 C24 178.56(13) . . . . ?
C22 C23 C24 C25 -0.8(2) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C22 N2 C26 C25 -3.78(19) . . . . ?
Cu1 N2 C26 C25 -160.18(10) . . . . ?
C22 N2 C26 C27 173.88(11) . . . . ?
Cu1 N2 C26 C27 17.47(16) . . . . ?
C24 C25 C26 N2 0.8(2) . . . . ?
C24 C25 C26 C27 -176.77(13) . . . . ?
C17 N4 C27 C26 82.80(13) . . . . ?
C41 N4 C27 C26 -148.45(11) . . . . ?
N2 C26 C27 N4 -105.01(13) . . . . ?
C25 C26 C27 N4 72.68(15) . . . . ?
C21 N3 C31 C33 173.52(12) . . . . ?
C11 N3 C31 C33 -62.43(15) . . . . ?
Cu1 N3 C31 C33 56.26(12) . . . . ?
C21 N3 C31 C34 58.17(14) . . . . ?
C11 N3 C31 C34 -177.78(11) . . . . ?
Cu1 N3 C31 C34 -59.09(12) . . . . ?
C21 N3 C31 C32 -64.47(15) . . . . ?
C11 N3 C31 C32 59.58(15) . . . . ?
Cu1 N3 C31 C32 178.27(9) . . . . ?
C17 N4 C41 C43 -175.02(12) . . . . ?
C27 N4 C41 C43 58.04(15) . . . . ?
C17 N4 C41 C44 62.56(16) . . . . ?
C27 N4 C41 C44 -64.37(16) . . . . ?
C17 N4 C41 C42 -60.14(15) . . . . ?
C27 N4 C41 C42 172.93(12) . . . . ?
C521 N5 C511 C516 161.67(12) . . . . ?
Cu1 N5 C511 C516 -5.82(17) . . . . ?
C521 N5 C511 C512 -23.84(19) . . . . ?
Cu1 N5 C511 C512 168.67(10) . . . . ?
N5 C511 C512 C513 -174.96(13) . . . . ?
C516 C511 C512 C513 -0.3(2) . . . . ?
C511 C512 C513 C514 -0.3(2) . . . . ?
C512 C513 C514 C515 0.9(2) . . . . ?
C513 C514 C515 C516 -0.8(2) . . . . ?
C514 C515 C516 C511 0.2(2) . . . . ?
N5 C511 C516 C515 175.32(13) . . . . ?
C512 C511 C516 C515 0.4(2) . . . . ?
C511 N5 C521 C522 149.47(12) . . . . ?
Cu1 N5 C521 C522 -42.33(15) . . . . ?
C511 N5 C521 C526 -36.40(19) . . . . ?
Cu1 N5 C521 C526 131.80(12) . . . . ?
N5 C521 C522 C523 176.64(13) . . . . ?
C526 C521 C522 C523 2.1(2) . . . . ?
C521 C522 C523 C524 -0.1(2) . . . . ?
C522 C523 C524 C525 -1.7(2) . . . . ?
C523 C524 C525 C526 1.4(2) . . . . ?
C524 C525 C526 C521 0.7(2) . . . . ?
N5 C521 C526 C525 -176.70(14) . . . . ?
C522 C521 C526 C525 -2.4(2) . . . . ?
