#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:10:39 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289348 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/23/7132393.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_7132393
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         'C35 H40 Cu N5 O'
_chemical_formula_sum            'C35 H40 Cu N5 O'
_chemical_formula_weight         610.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                 100.8255(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.89392(7)
_cell_length_b                   15.29071(8)
_cell_length_c                   17.47129(10)
_cell_measurement_reflns_used    60552
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      79.6470
_cell_measurement_theta_min      3.8910
_cell_volume                     3120.90(3)
_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 0.999
_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  0.0466
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61537
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.764
_diffrn_reflns_theta_min         3.872
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.258
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.784
_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            orange
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       prism
_exptl_crystal_F_000             1288
_exptl_crystal_recrystallization_method 'THF/diethyl ether'
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.036
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         6721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0459
_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)+(0.0347P)²+4.7016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1128
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6383
_reflns_number_total             6721
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc04643e5.cif
_cod_data_source_block           jk1162
_cod_depositor_comments
'Adding full bibliography for 7132392--7132402.cif.'
_cod_original_cell_volume        3120.89(3)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7132393
_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   0.866
_shelx_estimated_absorpt_t_max   0.956
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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 0.38838(2) 0.22877(2) 0.44542(2) 0.01976(9) Uani 1 1 d . . . . .
O5 O 0.86104(14) 0.16357(12) 0.37209(12) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.33301(14) 0.35065(11) 0.48278(10) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.25562(14) 0.26323(11) 0.34907(10) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.24318(14) 0.18132(12) 0.49280(10) 0.0213(3) Uani 1 1 d . . . . .
N4 N 0.42117(15) 0.43861(12) 0.32390(10) 0.0213(3) Uani 1 1 d . . . . .
N5 N 0.53976(14) 0.18930(11) 0.43222(10) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.2177(2) 0.25251(15) 0.54473(14) 0.0282(5) Uani 1 1 d . . . . .
H11A H 0.266919 0.245445 0.596745 0.034 Uiso 1 1 calc R U . . .
H11B H 0.137007 0.247725 0.551108 0.034 Uiso 1 1 calc R U . . .
C12 C 0.23742(17) 0.34205(14) 0.51326(12) 0.0221(4) Uani 1 1 d . . . . .
C13 C 0.16308(19) 0.41129(15) 0.51580(13) 0.0269(5) Uani 1 1 d . . . . .
H13 H 0.096693 0.403989 0.538055 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1871(2) 0.49145(15) 0.48534(14) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.138922 0.540427 0.488185 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2823(2) 0.49913(14) 0.45074(13) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.299122 0.552981 0.428231 0.032 Uiso 1 1 calc R U . . .
C16 C 0.35278(17) 0.42687(14) 0.44943(11) 0.0204(4) Uani 1 1 d . . . . .
C17 C 0.45530(18) 0.43135(15) 0.40937(12) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.502874 0.482508 0.429386 0.028 Uiso 1 1 calc R U . . .
H17B H 0.502480 0.378143 0.422254 0.028 Uiso 1 1 calc R U . . .
C21 C 0.14803(18) 0.17419(15) 0.42441(13) 0.0272(5) Uani 1 1 d . . . . .
H21A H 0.074228 0.178040 0.442619 0.033 Uiso 1 1 calc R U . . .
H21B H 0.151632 0.116097 0.399969 0.033 Uiso 1 1 calc R U . . .
C22 C 0.15134(17) 0.24413(14) 0.36387(12) 0.0214(4) Uani 1 1 d . . . . .
C23 C 0.05305(18) 0.28645(15) 0.32670(13) 0.0259(4) Uani 1 1 d . . . . .
H23 H -0.019907 0.270829 0.337119 0.031 Uiso 1 1 calc R U . . .
C24 C 0.06401(19) 0.35213(15) 0.27394(13) 0.0288(5) Uani 1 1 d . . . . .
H24 H -0.001858 0.382155 0.247451 0.035 Uiso 1 1 calc R U . . .
C25 C 0.17153(19) 0.37382(15) 0.26001(12) 0.0269(4) Uani 1 1 d . . . . .
H25 H 0.180350 0.418905 0.224191 0.032 Uiso 1 1 calc R U . . .
C26 C 0.26597(17) 0.32854(13) 0.29929(11) 0.0206(4) Uani 1 1 d . . . . .
C27 C 0.38563(18) 0.35264(14) 0.28944(12) 0.0233(4) Uani 1 1 d . . . . .
H27A H 0.439885 0.307421 0.314497 0.028 Uiso 1 1 calc R U . . .
H27B H 0.388770 0.353717 0.233222 0.028 Uiso 1 1 calc R U . . .
C31 C 0.26425(18) 0.09381(14) 0.53505(13) 0.0248(4) Uani 1 1 d . . . . .
C32 C 0.1562(2) 0.06042(18) 0.56188(17) 0.0412(6) Uani 1 1 d . . . . .
H32A H 0.129541 0.104596 0.594973 0.062 Uiso 1 1 calc R U . . .
H32B H 0.174007 0.006152 0.591537 0.062 Uiso 1 1 calc R U . . .
H32C H 0.096231 0.049183 0.516268 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3600(2) 0.10382(17) 0.60590(15) 0.0362(5) Uani 1 1 d . . . . .
H33A H 0.425945 0.132356 0.590272 0.054 Uiso 1 1 calc R U . . .
H33B H 0.382690 0.045987 0.627635 0.054 Uiso 1 1 calc R U . . .
H33C H 0.332971 0.139548 0.645360 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3054(2) 0.02735(15) 0.48124(14) 0.0327(5) Uani 1 1 d . . . . .
H34A H 0.243152 0.014310 0.437463 0.049 Uiso 1 1 calc R U . . .
H34B H 0.328886 -0.026494 0.510301 0.049 Uiso 1 1 calc R U . . .
H34C H 0.370659 0.051565 0.461394 0.049 Uiso 1 1 calc R U . . .
C41 C 0.51123(18) 0.48182(15) 0.28693(13) 0.0249(4) Uani 1 1 d . . . . .
C42 C 0.5321(2) 0.57432(16) 0.31978(16) 0.0385(6) Uani 1 1 d . . . . .
H42A H 0.458515 0.603892 0.317897 0.058 Uiso 1 1 calc R U . . .
H42B H 0.578098 0.607151 0.288595 0.058 Uiso 1 1 calc R U . . .
H42C H 0.573005 0.571203 0.373901 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4645(2) 0.49213(19) 0.19966(14) 0.0386(6) Uani 1 1 d . . . . .
H43A H 0.466209 0.435405 0.173791 0.058 Uiso 1 1 calc R U . . .
H43B H 0.511870 0.534050 0.177481 0.058 Uiso 1 1 calc R U . . .
H43C H 0.385507 0.513537 0.191801 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6236(2) 0.42980(18) 0.29966(16) 0.0376(6) Uani 1 1 d . . . . .
H44A H 0.654854 0.425877 0.355588 0.056 Uiso 1 1 calc R U . . .
H44B H 0.678733 0.459489 0.273377 0.056 Uiso 1 1 calc R U . . .
H44C H 0.608862 0.370834 0.278127 0.056 Uiso 1 1 calc R U . . .
C501 C 0.63718(17) 0.21496(13) 0.48196(12) 0.0210(4) Uani 1 1 d . . . . .
C502 C 0.62781(19) 0.25023(14) 0.55561(13) 0.0249(4) Uani 1 1 d . . . . .
H502 H 0.554131 0.257916 0.568196 0.030 Uiso 1 1 calc R U . . .
C503 C 0.7232(2) 0.27350(15) 0.60909(14) 0.0303(5) Uani 1 1 d . . . . .
H503 H 0.714522 0.296025 0.658327 0.036 Uiso 1 1 calc R U . . .
C504 C 0.8336(2) 0.26436(16) 0.59180(16) 0.0362(6) Uani 1 1 d . . . . .
H504 H 0.899393 0.280425 0.628941 0.043 Uiso 1 1 calc R U . . .
C505 C 0.84439(19) 0.23202(16) 0.52076(16) 0.0342(5) Uani 1 1 d . . . . .
H505 H 0.918706 0.226408 0.508746 0.041 Uiso 1 1 calc R U . . .
C506 C 0.74887(18) 0.20670(14) 0.46467(14) 0.0259(4) Uani 1 1 d . . . . .
C507 C 0.76468(19) 0.17124(14) 0.39048(15) 0.0286(5) Uani 1 1 d . . . . .
C508 C 0.66004(18) 0.14236(14) 0.33967(13) 0.0250(4) Uani 1 1 d . . . . .
C509 C 0.6654(2) 0.10350(15) 0.26708(14) 0.0319(5) Uani 1 1 d . . . . .
H509 H 0.737304 0.098614 0.251289 0.038 Uiso 1 1 calc R U . . .
C510 C 0.5696(2) 0.07281(16) 0.21911(14) 0.0346(5) Uani 1 1 d . . . . .
H510 H 0.574918 0.046575 0.170634 0.042 Uiso 1 1 calc R U . . .
C511 C 0.4627(2) 0.08040(15) 0.24215(13) 0.0290(5) Uani 1 1 d . . . . .
H511 H 0.395747 0.058913 0.209165 0.035 Uiso 1 1 calc R U . . .
C512 C 0.45491(18) 0.11865(14) 0.31198(12) 0.0240(4) Uani 1 1 d . . . . .
H512 H 0.382004 0.123462 0.326378 0.029 Uiso 1 1 calc R U . . .
C513 C 0.55286(17) 0.15128(13) 0.36334(12) 0.0207(4) Uani 1 1 d . . . . .
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'
O O 0.0492 0.0322 '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 N1 130.88(7) . . ?
N5 Cu1 N2 122.82(7) . . ?
N1 Cu1 N2 78.48(7) . . ?
N5 Cu1 N3 139.23(7) . . ?
N1 Cu1 N3 82.03(6) . . ?
N2 Cu1 N3 81.99(6) . . ?
C16 N1 C12 119.00(18) . . ?
C16 N1 Cu1 122.64(13) . . ?
C12 N1 Cu1 111.67(13) . . ?
C26 N2 C22 119.01(18) . . ?
C26 N2 Cu1 123.11(14) . . ?
C22 N2 Cu1 111.40(13) . . ?
C11 N3 C21 109.46(17) . . ?
C11 N3 C31 112.41(16) . . ?
C21 N3 C31 110.81(16) . . ?
C11 N3 Cu1 104.81(12) . . ?
C21 N3 Cu1 104.92(12) . . ?
C31 N3 Cu1 113.99(12) . . ?
C27 N4 C17 110.45(16) . . ?
C27 N4 C41 112.89(16) . . ?
C17 N4 C41 112.63(16) . . ?
C501 N5 C513 117.16(16) . . ?
C501 N5 Cu1 121.71(13) . . ?
C513 N5 Cu1 119.58(14) . . ?
N3 C11 C12 112.28(16) . . ?
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 121.88(19) . . ?
N1 C12 C11 115.58(18) . . ?
C13 C12 C11 122.53(18) . . ?
C12 C13 C14 118.96(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.0(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 121.82(18) . . ?
N1 C16 C17 117.43(18) . . ?
C15 C16 C17 120.75(19) . . ?
N4 C17 C16 112.21(17) . . ?
N4 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N3 C21 C22 113.25(17) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C23 122.36(19) . . ?
N2 C22 C21 115.76(18) . . ?
C23 C22 C21 121.88(18) . . ?
C24 C23 C22 118.26(19) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 118.8(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 121.79(19) . . ?
N2 C26 C27 117.21(18) . . ?
C25 C26 C27 120.97(19) . . ?
N4 C27 C26 112.02(16) . . ?
N4 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C33 C31 N3 109.55(18) . . ?
C33 C31 C34 106.85(19) . . ?
N3 C31 C34 109.17(17) . . ?
C33 C31 C32 109.0(2) . . ?
N3 C31 C32 111.62(18) . . ?
C34 C31 C32 110.5(2) . . ?
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 C42 108.88(17) . . ?
N4 C41 C43 108.59(18) . . ?
C42 C41 C43 106.4(2) . . ?
N4 C41 C44 112.40(18) . . ?
C42 C41 C44 110.5(2) . . ?
C43 C41 C44 109.9(2) . . ?
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 C501 C502 118.91(18) . . ?
N5 C501 C506 123.56(19) . . ?
C502 C501 C506 117.5(2) . . ?
C503 C502 C501 121.3(2) . . ?
C503 C502 H502 119.3 . . ?
C501 C502 H502 119.3 . . ?
C502 C503 C504 120.8(2) . . ?
C502 C503 H503 119.6 . . ?
C504 C503 H503 119.6 . . ?
C505 C504 C503 118.8(2) . . ?
C505 C504 H504 120.6 . . ?
C503 C504 H504 120.6 . . ?
C504 C505 C506 122.1(2) . . ?
C504 C505 H505 118.9 . . ?
C506 C505 H505 118.9 . . ?
C505 C506 C501 119.4(2) . . ?
C505 C506 C507 120.1(2) . . ?
C501 C506 C507 120.4(2) . . ?
O5 C507 C506 122.9(2) . . ?
O5 C507 C508 122.3(2) . . ?
C506 C507 C508 114.80(18) . . ?
C509 C508 C513 119.8(2) . . ?
C509 C508 C507 119.87(19) . . ?
C513 C508 C507 120.4(2) . . ?
C510 C509 C508 121.5(2) . . ?
C510 C509 H509 119.2 . . ?
C508 C509 H509 119.2 . . ?
C509 C510 C511 119.4(2) . . ?
C509 C510 H510 120.3 . . ?
C511 C510 H510 120.3 . . ?
C512 C511 C510 120.3(2) . . ?
C512 C511 H511 119.8 . . ?
C510 C511 H511 119.8 . . ?
C511 C512 C513 121.8(2) . . ?
C511 C512 H512 119.1 . . ?
C513 C512 H512 119.1 . . ?
N5 C513 C508 123.57(19) . . ?
N5 C513 C512 119.23(17) . . ?
C508 C513 C512 117.20(19) . . ?
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 1.9532(16) . ?
Cu1 N1 2.1201(17) . ?
Cu1 N2 2.1462(18) . ?
Cu1 N3 2.1752(16) . ?
O5 C507 1.253(3) . ?
N1 C16 1.343(3) . ?
N1 C12 1.350(2) . ?
N2 C26 1.345(3) . ?
N2 C22 1.346(3) . ?
N3 C11 1.484(3) . ?
N3 C21 1.487(3) . ?
N3 C31 1.526(3) . ?
N4 C27 1.474(3) . ?
N4 C17 1.476(3) . ?
N4 C41 1.504(2) . ?
N5 C501 1.369(3) . ?
N5 C513 1.371(3) . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.510(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.386(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.524(3) . ?
C31 C34 1.526(3) . ?
C31 C32 1.535(3) . ?
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 C42 1.529(3) . ?
C41 C43 1.530(3) . ?
C41 C44 1.535(3) . ?
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 . ?
C501 C502 1.419(3) . ?
C501 C506 1.422(3) . ?
C502 C503 1.374(3) . ?
C502 H502 0.9500 . ?
C503 C504 1.409(4) . ?
C503 H503 0.9500 . ?
C504 C505 1.364(4) . ?
C504 H504 0.9500 . ?
C505 C506 1.408(3) . ?
C505 H505 0.9500 . ?
C506 C507 1.449(3) . ?
C507 C508 1.455(3) . ?
C508 C509 1.413(3) . ?
C508 C513 1.419(3) . ?
C509 C510 1.364(4) . ?
C509 H509 0.9500 . ?
C510 C511 1.408(3) . ?
C510 H510 0.9500 . ?
C511 C512 1.372(3) . ?
C511 H511 0.9500 . ?
C512 C513 1.421(3) . ?
C512 H512 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 -76.4(2) . . . . ?
C31 N3 C11 C12 160.04(18) . . . . ?
Cu1 N3 C11 C12 35.7(2) . . . . ?
C16 N1 C12 C13 -4.4(3) . . . . ?
Cu1 N1 C12 C13 -156.50(18) . . . . ?
C16 N1 C12 C11 176.05(19) . . . . ?
Cu1 N1 C12 C11 23.9(2) . . . . ?
N3 C11 C12 N1 -42.3(3) . . . . ?
N3 C11 C12 C13 138.1(2) . . . . ?
N1 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 -179.8(2) . . . . ?
C12 C13 C14 C15 2.4(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C12 N1 C16 C15 5.0(3) . . . . ?
Cu1 N1 C16 C15 153.94(16) . . . . ?
C12 N1 C16 C17 -174.57(18) . . . . ?
Cu1 N1 C16 C17 -25.6(2) . . . . ?
C14 C15 C16 N1 -2.0(3) . . . . ?
C14 C15 C16 C17 177.6(2) . . . . ?
C27 N4 C17 C16 -78.2(2) . . . . ?
C41 N4 C17 C16 154.56(17) . . . . ?
N1 C16 C17 N4 110.9(2) . . . . ?
C15 C16 C17 N4 -68.7(3) . . . . ?
C11 N3 C21 C22 77.5(2) . . . . ?
C31 N3 C21 C22 -157.97(17) . . . . ?
Cu1 N3 C21 C22 -34.5(2) . . . . ?
C26 N2 C22 C23 3.3(3) . . . . ?
Cu1 N2 C22 C23 155.94(17) . . . . ?
C26 N2 C22 C21 -176.01(18) . . . . ?
Cu1 N2 C22 C21 -23.4(2) . . . . ?
N3 C21 C22 N2 41.2(3) . . . . ?
N3 C21 C22 C23 -138.1(2) . . . . ?
N2 C22 C23 C24 -1.6(3) . . . . ?
C21 C22 C23 C24 177.6(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C22 N2 C26 C25 -3.2(3) . . . . ?
Cu1 N2 C26 C25 -152.46(16) . . . . ?
C22 N2 C26 C27 175.10(18) . . . . ?
Cu1 N2 C26 C27 25.8(2) . . . . ?
C24 C25 C26 N2 1.4(3) . . . . ?
C24 C25 C26 C27 -176.8(2) . . . . ?
C17 N4 C27 C26 78.1(2) . . . . ?
C41 N4 C27 C26 -154.76(17) . . . . ?
N2 C26 C27 N4 -109.9(2) . . . . ?
C25 C26 C27 N4 68.4(2) . . . . ?
C11 N3 C31 C33 -55.7(2) . . . . ?
C21 N3 C31 C33 -178.56(18) . . . . ?
Cu1 N3 C31 C33 63.4(2) . . . . ?
C11 N3 C31 C34 -172.41(18) . . . . ?
C21 N3 C31 C34 64.7(2) . . . . ?
Cu1 N3 C31 C34 -53.3(2) . . . . ?
C11 N3 C31 C32 65.1(2) . . . . ?
C21 N3 C31 C32 -57.7(2) . . . . ?
Cu1 N3 C31 C32 -175.79(17) . . . . ?
C27 N4 C41 C42 173.48(19) . . . . ?
C17 N4 C41 C42 -60.6(2) . . . . ?
C27 N4 C41 C43 58.1(2) . . . . ?
C17 N4 C41 C43 -175.99(19) . . . . ?
C27 N4 C41 C44 -63.8(2) . . . . ?
C17 N4 C41 C44 62.1(2) . . . . ?
C513 N5 C501 C502 -176.63(18) . . . . ?
Cu1 N5 C501 C502 17.6(3) . . . . ?
C513 N5 C501 C506 2.1(3) . . . . ?
Cu1 N5 C501 C506 -163.71(16) . . . . ?
N5 C501 C502 C503 177.2(2) . . . . ?
C506 C501 C502 C503 -1.6(3) . . . . ?
C501 C502 C503 C504 1.1(3) . . . . ?
C502 C503 C504 C505 0.1(4) . . . . ?
C503 C504 C505 C506 -0.7(4) . . . . ?
C504 C505 C506 C501 0.1(3) . . . . ?
C504 C505 C506 C507 -178.9(2) . . . . ?
N5 C501 C506 C505 -177.7(2) . . . . ?
C502 C501 C506 C505 1.0(3) . . . . ?
N5 C501 C506 C507 1.3(3) . . . . ?
C502 C501 C506 C507 -179.96(19) . . . . ?
C505 C506 C507 O5 -1.8(3) . . . . ?
C501 C506 C507 O5 179.1(2) . . . . ?
C505 C506 C507 C508 176.2(2) . . . . ?
C501 C506 C507 C508 -2.8(3) . . . . ?
O5 C507 C508 C509 0.5(3) . . . . ?
C506 C507 C508 C509 -177.5(2) . . . . ?
O5 C507 C508 C513 179.2(2) . . . . ?
C506 C507 C508 C513 1.1(3) . . . . ?
C513 C508 C509 C510 -1.0(3) . . . . ?
C507 C508 C509 C510 177.6(2) . . . . ?
C508 C509 C510 C511 0.4(4) . . . . ?
C509 C510 C511 C512 0.3(4) . . . . ?
C510 C511 C512 C513 -0.3(3) . . . . ?
C501 N5 C513 C508 -3.9(3) . . . . ?
Cu1 N5 C513 C508 162.17(16) . . . . ?
C501 N5 C513 C512 176.13(18) . . . . ?
Cu1 N5 C513 C512 -17.8(2) . . . . ?
C509 C508 C513 N5 -179.0(2) . . . . ?
C507 C508 C513 N5 2.4(3) . . . . ?
C509 C508 C513 C512 0.9(3) . . . . ?
C507 C508 C513 C512 -177.70(19) . . . . ?
C511 C512 C513 N5 179.7(2) . . . . ?
C511 C512 C513 C508 -0.3(3) . . . . ?
