#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:38:14 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306334 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576652.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_1576652
loop_
_publ_author_name
'Kumar, Ashish'
'Kim, Dooyoung'
'Dunphy, Sean P.'
'Lewis, Erin N.'
'Figueroa, Joshua S.'
'Teets, Thomas S.'
_publ_section_title
;
 Steric augmentation of three-coordinate Cu(i) β-diketiminate
 isocyanide chromophores to achieve microsecond excited-state lifetime.
;
_journal_issue                   15
_journal_name_full               'Chemical science'
_journal_page_first              7659
_journal_page_last               7666
_journal_paper_doi               10.1039/d5sc09786j
_journal_volume                  17
_journal_year                    2026
_chemical_formula_sum            'C52 H62 Cu N3'
_chemical_formula_weight         792.58
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.257(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9121(7)
_cell_length_b                   23.6724(13)
_cell_length_c                   16.9003(9)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.31
_cell_measurement_theta_min      3.73
_cell_volume                     4597.7(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21983
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        66.596
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_min         2.710
_exptl_absorpt_coefficient_mu    0.931
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_description       rock
_exptl_crystal_F_000             1696
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
; 
 Flack x determined using 4866 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.014(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1021
_refine_ls_number_reflns         13158
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0267
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0420P)²+0.0992P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0662
_refine_ls_wR_factor_ref         0.0665
_reflns_Friedel_coverage         0.619
_reflns_Friedel_fraction_full    0.637
_reflns_Friedel_fraction_max     0.637
_reflns_number_gt                13007
_reflns_number_total             13158
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09786j2.cif
_cod_data_source_block           dipp-Ardmp2
_cod_depositor_comments
'Adding full bibliography for 1576646--1576653.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1576652
_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   0.713
_shelx_estimated_absorpt_t_max   0.828
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, 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 0.37617(2) 0.56298(2) 0.46662(2) 0.02151(7) Uani 1 1 d . . . . .
Cu2 Cu 0.82580(2) 0.43774(2) 0.96682(2) 0.02133(7) Uani 1 1 d . . . . .
N1 N 0.45374(14) 0.60899(7) 0.56116(10) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.48993(14) 0.57093(8) 0.40439(11) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.16104(15) 0.50128(8) 0.47008(11) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.95023(14) 0.39656(7) 1.04319(11) 0.0237(3) Uani 1 1 d . . . . .
N5 N 0.88706(14) 0.43143(7) 0.87038(10) 0.0228(3) Uani 1 1 d . . . . .
N6 N 0.61304(15) 0.50097(8) 0.97658(11) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.61832(18) 0.66199(10) 0.64662(14) 0.0291(4) Uani 1 1 d . . . . .
H1A H 0.578964 0.698426 0.645722 0.044 Uiso 1 1 calc R U . . .
H1B H 0.700260 0.668360 0.648476 0.044 Uiso 1 1 calc R U . . .
H1C H 0.613233 0.640579 0.695185 0.044 Uiso 1 1 calc R U . . .
C2 C 0.56030(17) 0.62887(9) 0.56999(13) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.62459(17) 0.62232(9) 0.51164(14) 0.0250(4) Uani 1 1 d . . . . .
H3A H 0.701605 0.636876 0.527117 0.030 Uiso 1 1 calc R U . . .
C4 C 0.59045(18) 0.59719(9) 0.43355(13) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.67534(19) 0.60103(10) 0.38118(15) 0.0321(5) Uani 1 1 d . . . . .
H5A H 0.701487 0.563015 0.371517 0.048 Uiso 1 1 calc R U . . .
H5B H 0.742532 0.623864 0.409516 0.048 Uiso 1 1 calc R U . . .
H5C H 0.637024 0.618705 0.328570 0.048 Uiso 1 1 calc R U . . .
C11 C 0.38766(17) 0.62754(9) 0.61600(13) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.34066(18) 0.68230(10) 0.60633(14) 0.0293(4) Uani 1 1 d . . . . .
C13 C 0.2748(2) 0.70030(12) 0.65888(18) 0.0419(6) Uani 1 1 d . . . . .
H13A H 0.244307 0.737598 0.653895 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2533(2) 0.66465(14) 0.71799(17) 0.0452(6) Uani 1 1 d . . . . .
H14A H 0.209503 0.677682 0.753882 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2956(2) 0.61016(12) 0.72481(15) 0.0362(5) Uani 1 1 d . . . . .
H15A H 0.278045 0.585489 0.764256 0.043 Uiso 1 1 calc R U . . .
C16 C 0.36386(18) 0.59053(10) 0.67471(13) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.46338(17) 0.54445(9) 0.32566(13) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.39538(19) 0.57277(10) 0.25656(14) 0.0289(4) Uani 1 1 d . . . . .
C23 C 0.3559(2) 0.54240(11) 0.18313(15) 0.0347(5) Uani 1 1 d . . . . .
H23A H 0.309669 0.561002 0.135941 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3829(2) 0.48634(11) 0.17815(14) 0.0367(5) Uani 1 1 d . . . . .
H24A H 0.352047 0.465954 0.128782 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4554(2) 0.45956(11) 0.24567(15) 0.0352(5) Uani 1 1 d . . . . .
H25A H 0.476168 0.421152 0.241338 0.042 Uiso 1 1 calc R U . . .
C26 C 0.49830(19) 0.48809(10) 0.31967(14) 0.0285(4) Uani 1 1 d . . . . .
C31 C -0.01993(16) 0.57734(9) 0.48849(13) 0.0255(4) Uani 1 1 d . . . . .
C32 C -0.01941(18) 0.59796(10) 0.41159(14) 0.0284(4) Uani 1 1 d . . . . .
H32A H -0.008639 0.572627 0.370619 0.034 Uiso 1 1 calc R U . . .
C33 C -0.03443(19) 0.65506(11) 0.39404(15) 0.0328(5) Uani 1 1 d . . . . .
C34 C -0.04676(19) 0.69220(10) 0.45525(15) 0.0323(5) Uani 1 1 d . . . . .
H34A H -0.057338 0.731347 0.443260 0.039 Uiso 1 1 calc R U . . .
C35 C -0.04384(18) 0.67296(10) 0.53363(14) 0.0303(5) Uani 1 1 d . . . . .
C36 C -0.03144(18) 0.61539(10) 0.54919(13) 0.0283(4) Uani 1 1 d . . . . .
H36A H -0.030753 0.601579 0.602097 0.034 Uiso 1 1 calc R U . . .
C37 C -0.0395(3) 0.67738(15) 0.30967(19) 0.0539(7) Uani 1 1 d . . . . .
H37A H -0.020955 0.646904 0.275936 0.081 Uiso 1 1 calc R U . . .
H37B H 0.017105 0.708043 0.314028 0.081 Uiso 1 1 calc R U . . .
H37C H -0.117838 0.691709 0.284191 0.081 Uiso 1 1 calc R U . . .
C38 C -0.0543(2) 0.71334(12) 0.60021(17) 0.0419(6) Uani 1 1 d . . . . .
H38A H -0.127116 0.706082 0.615106 0.063 Uiso 1 1 calc R U . . .
H38B H -0.054189 0.752244 0.580398 0.063 Uiso 1 1 calc R U . . .
H38C H 0.011633 0.707972 0.648444 0.063 Uiso 1 1 calc R U . . .
C40 C 0.24143(17) 0.52519(9) 0.46151(12) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.06788(18) 0.47870(10) 0.49517(13) 0.0244(4) Uani 1 1 d . . . . .
C42 C -0.01794(17) 0.51613(10) 0.50725(13) 0.0269(4) Uani 1 1 d . . . . .
C43 C -0.1033(2) 0.49358(11) 0.54106(16) 0.0343(5) Uani 1 1 d . . . . .
H43A H -0.163474 0.517470 0.549096 0.041 Uiso 1 1 calc R U . . .
C44 C -0.1024(2) 0.43729(12) 0.56308(17) 0.0402(5) Uani 1 1 d . . . . .
H44A H -0.159855 0.423336 0.587743 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0179(2) 0.40113(11) 0.54936(17) 0.0361(5) Uani 1 1 d . . . . .
H45A H -0.019260 0.362359 0.563602 0.043 Uiso 1 1 calc R U . . .
C46 C 0.06923(18) 0.42098(9) 0.51481(14) 0.0271(4) Uani 1 1 d . . . . .
C51 C 0.15794(18) 0.38104(9) 0.50061(14) 0.0266(4) Uani 1 1 d . . . . .
C52 C 0.17845(18) 0.37640(10) 0.42361(14) 0.0286(4) Uani 1 1 d . . . . .
H52A H 0.139519 0.401100 0.380857 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2550(2) 0.33623(10) 0.40824(15) 0.0322(5) Uani 1 1 d . . . . .
C54 C 0.3132(2) 0.30139(10) 0.47177(15) 0.0331(5) Uani 1 1 d . . . . .
H54A H 0.366605 0.274275 0.461742 0.040 Uiso 1 1 calc R U . . .
C55 C 0.29555(19) 0.30502(10) 0.54987(15) 0.0325(5) Uani 1 1 d . . . . .
C56 C 0.21711(19) 0.34503(10) 0.56333(14) 0.0303(4) Uani 1 1 d . . . . .
H56A H 0.203496 0.347949 0.616094 0.036 Uiso 1 1 calc R U . . .
C57 C 0.2687(3) 0.32918(14) 0.32273(17) 0.0463(6) Uani 1 1 d . . . . .
H57A H 0.201957 0.308225 0.289303 0.070 Uiso 1 1 calc R U . . .
H57B H 0.340440 0.308275 0.324935 0.070 Uiso 1 1 calc R U . . .
H57C H 0.272514 0.366435 0.298309 0.070 Uiso 1 1 calc R U . . .
C58 C 0.3582(3) 0.26565(12) 0.61749(18) 0.0468(6) Uani 1 1 d . . . . .
H58A H 0.420602 0.246060 0.600627 0.070 Uiso 1 1 calc R U . . .
H58B H 0.303081 0.237865 0.628313 0.070 Uiso 1 1 calc R U . . .
H58C H 0.391554 0.287494 0.667407 0.070 Uiso 1 1 calc R U . . .
C121 C 0.3551(4) 0.78259(13) 0.5550(3) 0.0649(9) Uani 1 1 d . . . . .
H12A H 0.415409 0.790704 0.605535 0.097 Uiso 1 1 calc R U . . .
H12B H 0.371104 0.804008 0.509501 0.097 Uiso 1 1 calc R U . . .
H12C H 0.278927 0.793556 0.561855 0.097 Uiso 1 1 calc R U . . .
C122 C 0.3550(2) 0.71983(10) 0.53630(17) 0.0357(5) Uani 1 1 d . . . . .
H12D H 0.432136 0.710614 0.526509 0.043 Uiso 1 1 calc R U . . .
C123 C 0.2622(3) 0.70567(13) 0.45799(18) 0.0476(6) Uani 1 1 d . . . . .
H12E H 0.263714 0.665039 0.447196 0.071 Uiso 1 1 calc R U . . .
H12F H 0.185491 0.716200 0.464341 0.071 Uiso 1 1 calc R U . . .
H12G H 0.277668 0.726652 0.411987 0.071 Uiso 1 1 calc R U . . .
C161 C 0.3195(3) 0.48671(13) 0.68738(19) 0.0514(7) Uani 1 1 d . . . . .
H16A H 0.355703 0.449244 0.695880 0.077 Uiso 1 1 calc R U . . .
H16B H 0.282714 0.494832 0.731594 0.077 Uiso 1 1 calc R U . . .
H16C H 0.260585 0.487528 0.634562 0.077 Uiso 1 1 calc R U . . .
C162 C 0.4126(2) 0.53126(10) 0.68752(14) 0.0302(5) Uani 1 1 d . . . . .
H16D H 0.448729 0.522352 0.641851 0.036 Uiso 1 1 calc R U . . .
C163 C 0.5074(2) 0.52792(11) 0.76830(14) 0.0359(5) Uani 1 1 d . . . . .
H16E H 0.538493 0.489404 0.776139 0.054 Uiso 1 1 calc R U . . .
H16F H 0.570115 0.554343 0.766823 0.054 Uiso 1 1 calc R U . . .
H16G H 0.474292 0.537863 0.813764 0.054 Uiso 1 1 calc R U . . .
C221 C 0.4101(3) 0.66911(13) 0.1971(2) 0.0563(7) Uani 1 1 d . . . . .
H22A H 0.389273 0.708939 0.200261 0.085 Uiso 1 1 calc R U . . .
H22B H 0.494953 0.665527 0.209623 0.085 Uiso 1 1 calc R U . . .
H22C H 0.374983 0.654826 0.141690 0.085 Uiso 1 1 calc R U . . .
C222 C 0.3651(2) 0.63481(10) 0.25920(16) 0.0349(5) Uani 1 1 d . . . . .
H22D H 0.404413 0.649334 0.315200 0.042 Uiso 1 1 calc R U . . .
C223 C 0.2342(3) 0.64282(13) 0.2456(2) 0.0514(7) Uani 1 1 d . . . . .
H22E H 0.216749 0.683171 0.247544 0.077 Uiso 1 1 calc R U . . .
H22F H 0.193256 0.627515 0.191864 0.077 Uiso 1 1 calc R U . . .
H22G H 0.208607 0.622915 0.288605 0.077 Uiso 1 1 calc R U . . .
C261 C 0.6716(3) 0.42350(12) 0.36726(19) 0.0467(6) Uani 1 1 d . . . . .
H26A H 0.721489 0.405128 0.415850 0.070 Uiso 1 1 calc R U . . .
H26B H 0.633935 0.394681 0.327445 0.070 Uiso 1 1 calc R U . . .
H26C H 0.718828 0.448267 0.342471 0.070 Uiso 1 1 calc R U . . .
C262 C 0.5787(2) 0.45845(10) 0.39218(15) 0.0331(5) Uani 1 1 d . . . . .
H26D H 0.620057 0.488416 0.430664 0.040 Uiso 1 1 calc R U . . .
C263 C 0.5109(2) 0.42268(12) 0.43870(16) 0.0418(6) Uani 1 1 d . . . . .
H26E H 0.565296 0.404117 0.485101 0.063 Uiso 1 1 calc R U . . .
H26F H 0.457907 0.446929 0.459022 0.063 Uiso 1 1 calc R U . . .
H26G H 0.465907 0.393984 0.401878 0.063 Uiso 1 1 calc R U . . .
C6 C 1.15285(19) 0.36308(11) 1.09150(15) 0.0345(5) Uani 1 1 d . . . . .
H6A H 1.167017 0.388113 1.139303 0.052 Uiso 1 1 calc R U . . .
H6B H 1.222183 0.362046 1.070628 0.052 Uiso 1 1 calc R U . . .
H6C H 1.135638 0.324919 1.107479 0.052 Uiso 1 1 calc R U . . .
C7 C 1.04992(17) 0.38510(9) 1.02486(14) 0.0259(4) Uani 1 1 d . . . . .
C8 C 1.06827(17) 0.39149(10) 0.94701(14) 0.0278(4) Uani 1 1 d . . . . .
H8A H 1.144090 0.382028 0.943024 0.033 Uiso 1 1 calc R U . . .
C9 C 0.99074(18) 0.40989(9) 0.87390(14) 0.0264(4) Uani 1 1 d . . . . .
C10 C 1.0316(2) 0.40528(12) 0.79681(16) 0.0384(5) Uani 1 1 d . . . . .
H10A H 0.972973 0.385220 0.754590 0.058 Uiso 1 1 calc R U . . .
H10B H 1.105231 0.384422 0.808735 0.058 Uiso 1 1 calc R U . . .
H10C H 1.043179 0.443210 0.777089 0.058 Uiso 1 1 calc R U . . .
C61 C 0.93417(17) 0.37652(9) 1.11929(14) 0.0252(4) Uani 1 1 d . . . . .
C62 C 0.93123(19) 0.41437(10) 1.18242(14) 0.0289(4) Uani 1 1 d . . . . .
C63 C 0.91636(19) 0.39278(11) 1.25616(14) 0.0336(5) Uani 1 1 d . . . . .
H63A H 0.913202 0.418024 1.299215 0.040 Uiso 1 1 calc R U . . .
C64 C 0.9062(2) 0.33534(12) 1.26733(15) 0.0372(5) Uani 1 1 d . . . . .
H64A H 0.899035 0.321243 1.318412 0.045 Uiso 1 1 calc R U . . .
C65 C 0.9065(2) 0.29858(11) 1.20414(16) 0.0365(5) Uani 1 1 d . . . . .
H65A H 0.898682 0.259211 1.212205 0.044 Uiso 1 1 calc R U . . .
C66 C 0.91795(18) 0.31789(10) 1.12828(15) 0.0298(4) Uani 1 1 d . . . . .
C71 C 0.81745(17) 0.45175(8) 0.79316(13) 0.0228(4) Uani 1 1 d . . . . .
C72 C 0.73017(18) 0.41741(9) 0.74480(13) 0.0257(4) Uani 1 1 d . . . . .
C73 C 0.66126(17) 0.43903(11) 0.67096(13) 0.0283(4) Uani 1 1 d . . . . .
H73A H 0.601464 0.416203 0.637863 0.034 Uiso 1 1 calc R U . . .
C74 C 0.67847(18) 0.49303(10) 0.64516(13) 0.0290(4) Uani 1 1 d . . . . .
H74A H 0.631459 0.507000 0.594543 0.035 Uiso 1 1 calc R U . . .
C75 C 0.76482(18) 0.52656(9) 0.69376(14) 0.0273(4) Uani 1 1 d . . . . .
H75A H 0.776177 0.563699 0.676032 0.033 Uiso 1 1 calc R U . . .
C76 C 0.83561(17) 0.50700(9) 0.76825(13) 0.0240(4) Uani 1 1 d . . . . .
C81 C 0.43151(17) 0.42412(9) 0.97824(13) 0.0259(4) Uani 1 1 d . . . . .
C82 C 0.50653(18) 0.40207(10) 1.04913(14) 0.0293(4) Uani 1 1 d . . . . .
H82A H 0.547390 0.426960 1.090948 0.035 Uiso 1 1 calc R U . . .
C83 C 0.52228(19) 0.34392(11) 1.05934(16) 0.0332(5) Uani 1 1 d . . . . .
C84 C 0.4619(2) 0.30824(10) 0.99711(17) 0.0351(5) Uani 1 1 d . . . . .
H84A H 0.471972 0.268544 1.003583 0.042 Uiso 1 1 calc R U . . .
C85 C 0.3870(2) 0.32943(10) 0.92557(16) 0.0345(5) Uani 1 1 d . . . . .
C86 C 0.37255(18) 0.38753(10) 0.91670(14) 0.0289(4) Uani 1 1 d . . . . .
H86A H 0.321884 0.402478 0.868134 0.035 Uiso 1 1 calc R U . . .
C87 C 0.6031(2) 0.32158(12) 1.13714(19) 0.0459(6) Uani 1 1 d . . . . .
H87A H 0.608313 0.280373 1.133702 0.069 Uiso 1 1 calc R U . . .
H87B H 0.573123 0.331704 1.183959 0.069 Uiso 1 1 calc R U . . .
H87C H 0.680611 0.338118 1.144368 0.069 Uiso 1 1 calc R U . . .
C88 C 0.3236(3) 0.28974(13) 0.8589(2) 0.0498(6) Uani 1 1 d . . . . .
H88A H 0.364537 0.253441 0.864667 0.075 Uiso 1 1 calc R U . . .
H88B H 0.321053 0.306121 0.805148 0.075 Uiso 1 1 calc R U . . .
H88C H 0.244132 0.283888 0.863413 0.075 Uiso 1 1 calc R U . . .
C90 C 0.69552(17) 0.47564(9) 0.97446(12) 0.0231(4) Uani 1 1 d . . . . .
C91 C 0.50380(18) 0.52409(9) 0.97362(12) 0.0230(4) Uani 1 1 d . . . . .
C92 C 0.41202(18) 0.48611(9) 0.97012(12) 0.0249(4) Uani 1 1 d . . . . .
C93 C 0.30049(19) 0.50830(10) 0.95853(14) 0.0297(4) Uani 1 1 d . . . . .
H93A H 0.236413 0.483586 0.954589 0.036 Uiso 1 1 calc R U . . .
C94 C 0.28233(18) 0.56628(11) 0.95269(13) 0.0317(4) Uani 1 1 d . . . . .
H94A H 0.206109 0.580992 0.945564 0.038 Uiso 1 1 calc R U . . .
C95 C 0.37464(19) 0.60278(10) 0.95719(13) 0.0302(4) Uani 1 1 d . . . . .
H95A H 0.360779 0.642341 0.953704 0.036 Uiso 1 1 calc R U . . .
C96 C 0.48748(18) 0.58275(9) 0.96671(12) 0.0252(4) Uani 1 1 d . . . . .
C101 C 0.58247(19) 0.62281(9) 0.96474(14) 0.0261(4) Uani 1 1 d . . . . .
C102 C 0.6875(2) 0.62340(10) 1.02498(14) 0.0311(4) Uani 1 1 d . . . . .
H10X H 0.700259 0.596982 1.068767 0.037 Uiso 1 1 calc R U . . .
C103 C 0.7742(2) 0.66210(11) 1.02208(15) 0.0355(5) Uani 1 1 d . . . . .
C104 C 0.7540(2) 0.70046(10) 0.95784(15) 0.0334(5) Uani 1 1 d . . . . .
H10Y H 0.812611 0.727273 0.955963 0.040 Uiso 1 1 calc R U . . .
C105 C 0.6505(2) 0.70076(9) 0.89616(14) 0.0289(4) Uani 1 1 d . . . . .
C106 C 0.56509(19) 0.66156(9) 0.90014(13) 0.0263(4) Uani 1 1 d . . . . .
H10Z H 0.493902 0.661115 0.858370 0.032 Uiso 1 1 calc R U . . .
C107 C 0.8889(3) 0.66214(16) 1.08624(19) 0.0549(8) Uani 1 1 d . . . . .
H10D H 0.934594 0.629195 1.078366 0.082 Uiso 1 1 calc R U . . .
H10E H 0.875110 0.660515 1.140858 0.082 Uiso 1 1 calc R U . . .
H10F H 0.931700 0.696739 1.081274 0.082 Uiso 1 1 calc R U . . .
C108 C 0.6331(2) 0.74187(10) 0.82638(15) 0.0371(5) Uani 1 1 d . . . . .
H10G H 0.632707 0.780455 0.847328 0.056 Uiso 1 1 calc R U . . .
H10H H 0.558634 0.734148 0.786445 0.056 Uiso 1 1 calc R U . . .
H10I H 0.696510 0.737860 0.799792 0.056 Uiso 1 1 calc R U . . .
C621 C 0.8469(3) 0.51006(13) 1.1972(2) 0.0521(7) Uani 1 1 d . . . . .
H62A H 0.858091 0.550666 1.190922 0.078 Uiso 1 1 calc R U . . .
H62B H 0.771604 0.498581 1.161272 0.078 Uiso 1 1 calc R U . . .
H62C H 0.848626 0.501823 1.254317 0.078 Uiso 1 1 calc R U . . .
C622 C 0.9441(3) 0.47753(11) 1.17389(15) 0.0378(5) Uani 1 1 d . . . . .
H62D H 0.938923 0.485763 1.114999 0.045 Uiso 1 1 calc R U . . .
C623 C 1.0625(3) 0.49787(14) 1.2248(3) 0.0611(8) Uani 1 1 d . . . . .
H62E H 1.068644 0.538791 1.218262 0.092 Uiso 1 1 calc R U . . .
H62F H 1.070999 0.489024 1.282767 0.092 Uiso 1 1 calc R U . . .
H62G H 1.124116 0.478862 1.206251 0.092 Uiso 1 1 calc R U . . .
C661 C 0.9329(3) 0.21616(12) 1.0819(2) 0.0560(8) Uani 1 1 d . . . . .
H66A H 0.924287 0.192836 1.032743 0.084 Uiso 1 1 calc R U . . .
H66B H 1.012743 0.212952 1.116639 0.084 Uiso 1 1 calc R U . . .
H66C H 0.878365 0.203179 1.112440 0.084 Uiso 1 1 calc R U . . .
C662 C 0.9071(2) 0.27776(10) 1.05672(17) 0.0368(5) Uani 1 1 d . . . . .
H66D H 0.965122 0.289867 1.026748 0.044 Uiso 1 1 calc R U . . .
C663 C 0.7860(3) 0.28212(13) 0.9965(2) 0.0501(7) Uani 1 1 d . . . . .
H66E H 0.780739 0.255907 0.950817 0.075 Uiso 1 1 calc R U . . .
H66F H 0.726632 0.272426 1.024910 0.075 Uiso 1 1 calc R U . . .
H66G H 0.773120 0.320801 0.975429 0.075 Uiso 1 1 calc R U . . .
C721 C 0.5970(2) 0.35581(11) 0.79937(19) 0.0429(6) Uani 1 1 d . . . . .
H72A H 0.584782 0.317210 0.816370 0.064 Uiso 1 1 calc R U . . .
H72B H 0.603304 0.381616 0.845684 0.064 Uiso 1 1 calc R U . . .
H72C H 0.531012 0.367077 0.753946 0.064 Uiso 1 1 calc R U . . .
C722 C 0.7089(2) 0.35818(10) 0.77151(15) 0.0321(5) Uani 1 1 d . . . . .
H72D H 0.775082 0.347887 0.819370 0.039 Uiso 1 1 calc R U . . .
C723 C 0.7048(3) 0.31502(13) 0.7033(2) 0.0544(7) Uani 1 1 d . . . . .
H72E H 0.690933 0.277258 0.722525 0.082 Uiso 1 1 calc R U . . .
H72F H 0.641762 0.324846 0.655048 0.082 Uiso 1 1 calc R U . . .
H72G H 0.779116 0.315341 0.688628 0.082 Uiso 1 1 calc R U . . .
C761 C 0.9919(2) 0.58145(12) 0.77524(16) 0.0406(6) Uani 1 1 d . . . . .
H76A H 1.048607 0.605078 0.813663 0.061 Uiso 1 1 calc R U . . .
H76B H 1.032533 0.556919 0.745132 0.061 Uiso 1 1 calc R U . . .
H76C H 0.936855 0.605611 0.736443 0.061 Uiso 1 1 calc R U . . .
C762 C 0.92583(19) 0.54520(9) 0.82272(14) 0.0293(4) Uani 1 1 d . . . . .
H76D H 0.983872 0.520542 0.860885 0.035 Uiso 1 1 calc R U . . .
C763 C 0.8684(3) 0.58233(13) 0.8748(2) 0.0511(7) Uani 1 1 d . . . . .
H76E H 0.927107 0.606904 0.909878 0.077 Uiso 1 1 calc R U . . .
H76F H 0.807876 0.605546 0.838881 0.077 Uiso 1 1 calc R U . . .
H76G H 0.833353 0.558356 0.909160 0.077 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
C40 Cu1 N2 139.36(8) . . ?
C40 Cu1 N1 122.31(8) . . ?
N2 Cu1 N1 98.19(7) . . ?
C90 Cu2 N4 135.28(8) . . ?
C90 Cu2 N5 127.29(8) . . ?
N4 Cu2 N5 97.34(7) . . ?
C2 N1 C11 119.41(17) . . ?
C2 N1 Cu1 121.55(14) . . ?
C11 N1 Cu1 118.52(13) . . ?
C4 N2 C21 120.63(17) . . ?
C4 N2 Cu1 122.60(15) . . ?
C21 N2 Cu1 116.70(13) . . ?
C40 N3 C41 168.3(2) . . ?
C7 N4 C61 118.70(17) . . ?
C7 N4 Cu2 121.11(15) . . ?
C61 N4 Cu2 120.16(13) . . ?
C9 N5 C71 118.69(17) . . ?
C9 N5 Cu2 122.67(14) . . ?
C71 N5 Cu2 118.64(12) . . ?
C90 N6 C91 171.1(2) . . ?
N1 C2 C3 124.32(19) . . ?
N1 C2 C1 119.20(18) . . ?
C3 C2 C1 116.47(18) . . ?
C4 C3 C2 128.89(18) . . ?
N2 C4 C3 123.90(19) . . ?
N2 C4 C5 119.29(19) . . ?
C3 C4 C5 116.82(19) . . ?
C12 C11 C16 120.6(2) . . ?
C12 C11 N1 118.52(19) . . ?
C16 C11 N1 120.79(19) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C122 120.8(2) . . ?
C11 C12 C122 120.4(2) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 C16 121.2(2) . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C162 119.0(2) . . ?
C11 C16 C162 122.52(19) . . ?
C22 C21 C26 120.6(2) . . ?
C22 C21 N2 120.19(19) . . ?
C26 C21 N2 119.02(19) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 C222 119.7(2) . . ?
C21 C22 C222 121.9(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 119.7(2) . . ?
C24 C25 C26 121.1(2) . . ?
C25 C26 C21 118.5(2) . . ?
C25 C26 C262 120.4(2) . . ?
C21 C26 C262 121.1(2) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 C42 122.7(2) . . ?
C36 C31 C42 118.1(2) . . ?
C33 C32 C31 120.7(2) . . ?
C32 C33 C34 119.3(2) . . ?
C32 C33 C37 121.0(2) . . ?
C34 C33 C37 119.7(2) . . ?
C35 C34 C33 121.2(2) . . ?
C36 C35 C34 118.4(2) . . ?
C36 C35 C38 120.5(2) . . ?
C34 C35 C38 121.1(2) . . ?
C35 C36 C31 121.3(2) . . ?
N3 C40 Cu1 170.41(19) . . ?
N3 C41 C46 118.94(19) . . ?
N3 C41 C42 118.0(2) . . ?
C46 C41 C42 122.77(19) . . ?
C43 C42 C41 117.0(2) . . ?
C43 C42 C31 119.2(2) . . ?
C41 C42 C31 123.75(19) . . ?
C44 C43 C42 121.5(2) . . ?
C43 C44 C45 120.4(2) . . ?
C44 C45 C46 120.9(2) . . ?
C45 C46 C41 117.5(2) . . ?
C45 C46 C51 119.5(2) . . ?
C41 C46 C51 123.08(19) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C46 120.6(2) . . ?
C56 C51 C46 120.3(2) . . ?
C53 C52 C51 121.0(2) . . ?
C54 C53 C52 118.8(2) . . ?
C54 C53 C57 121.3(2) . . ?
C52 C53 C57 119.9(2) . . ?
C53 C54 C55 121.9(2) . . ?
C56 C55 C54 118.2(2) . . ?
C56 C55 C58 121.1(2) . . ?
C54 C55 C58 120.7(2) . . ?
C55 C56 C51 121.2(2) . . ?
C121 C122 C123 110.9(3) . . ?
C121 C122 C12 113.8(3) . . ?
C123 C122 C12 110.1(2) . . ?
C16 C162 C163 109.98(19) . . ?
C16 C162 C161 112.9(2) . . ?
C163 C162 C161 109.3(2) . . ?
C22 C222 C223 110.9(2) . . ?
C22 C222 C221 111.4(2) . . ?
C223 C222 C221 111.0(3) . . ?
C26 C262 C263 111.5(2) . . ?
C26 C262 C261 112.2(2) . . ?
C263 C262 C261 111.2(2) . . ?
N4 C7 C8 124.54(19) . . ?
N4 C7 C6 119.5(2) . . ?
C8 C7 C6 116.01(19) . . ?
C7 C8 C9 129.26(19) . . ?
N5 C9 C8 123.3(2) . . ?
N5 C9 C10 119.9(2) . . ?
C8 C9 C10 116.76(19) . . ?
C62 C61 C66 120.9(2) . . ?
C62 C61 N4 120.60(19) . . ?
C66 C61 N4 118.4(2) . . ?
C61 C62 C63 118.6(2) . . ?
C61 C62 C622 122.4(2) . . ?
C63 C62 C622 119.0(2) . . ?
C64 C63 C62 121.1(2) . . ?
C65 C64 C63 119.8(2) . . ?
C64 C65 C66 121.6(2) . . ?
C65 C66 C61 117.8(2) . . ?
C65 C66 C662 121.1(2) . . ?
C61 C66 C662 120.9(2) . . ?
C72 C71 C76 120.89(19) . . ?
C72 C71 N5 119.96(19) . . ?
C76 C71 N5 119.12(18) . . ?
C73 C72 C71 118.7(2) . . ?
C73 C72 C722 120.0(2) . . ?
C71 C72 C722 121.3(2) . . ?
C74 C73 C72 121.3(2) . . ?
C73 C74 C75 119.42(19) . . ?
C74 C75 C76 121.5(2) . . ?
C75 C76 C71 118.26(19) . . ?
C75 C76 C762 120.85(19) . . ?
C71 C76 C762 120.83(18) . . ?
C86 C81 C82 119.5(2) . . ?
C86 C81 C92 120.60(19) . . ?
C82 C81 C92 119.9(2) . . ?
C81 C82 C83 120.7(2) . . ?
C84 C83 C82 118.7(2) . . ?
C84 C83 C87 122.1(2) . . ?
C82 C83 C87 119.3(2) . . ?
C83 C84 C85 121.5(2) . . ?
C86 C85 C84 118.9(2) . . ?
C86 C85 C88 120.8(2) . . ?
C84 C85 C88 120.3(2) . . ?
C85 C86 C81 120.7(2) . . ?
N6 C90 Cu2 177.25(18) . . ?
N6 C91 C96 119.80(19) . . ?
N6 C91 C92 117.19(19) . . ?
C96 C91 C92 122.74(19) . . ?
C93 C92 C91 117.9(2) . . ?
C93 C92 C81 120.3(2) . . ?
C91 C92 C81 121.80(19) . . ?
C94 C93 C92 120.5(2) . . ?
C95 C94 C93 120.4(2) . . ?
C94 C95 C96 121.4(2) . . ?
C95 C96 C91 117.0(2) . . ?
C95 C96 C101 119.9(2) . . ?
C91 C96 C101 123.02(19) . . ?
C102 C101 C106 119.0(2) . . ?
C102 C101 C96 122.3(2) . . ?
C106 C101 C96 118.7(2) . . ?
C101 C102 C103 120.9(2) . . ?
C104 C103 C102 118.8(2) . . ?
C104 C103 C107 120.1(2) . . ?
C102 C103 C107 121.1(2) . . ?
C103 C104 C105 121.8(2) . . ?
C104 C105 C106 118.4(2) . . ?
C104 C105 C108 120.3(2) . . ?
C106 C105 C108 121.2(2) . . ?
C105 C106 C101 121.0(2) . . ?
C62 C622 C623 111.1(2) . . ?
C62 C622 C621 111.8(2) . . ?
C623 C622 C621 110.3(2) . . ?
C66 C662 C661 114.0(2) . . ?
C66 C662 C663 110.7(2) . . ?
C661 C662 C663 109.5(2) . . ?
C72 C722 C721 110.75(19) . . ?
C72 C722 C723 111.6(2) . . ?
C721 C722 C723 110.5(2) . . ?
C76 C762 C761 113.38(19) . . ?
C76 C762 C763 109.86(19) . . ?
C761 C762 C763 110.5(2) . . ?
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 C40 1.820(2) . ?
Cu1 N2 1.9308(17) . ?
Cu1 N1 1.9533(17) . ?
Cu2 C90 1.826(2) . ?
Cu2 N4 1.9510(17) . ?
Cu2 N5 1.9589(17) . ?
N1 C2 1.325(3) . ?
N1 C11 1.434(3) . ?
N2 C4 1.324(3) . ?
N2 C21 1.429(3) . ?
N3 C40 1.154(3) . ?
N3 C41 1.394(3) . ?
N4 C7 1.332(3) . ?
N4 C61 1.430(3) . ?
N5 C9 1.323(3) . ?
N5 C71 1.433(3) . ?
N6 C90 1.160(3) . ?
N6 C91 1.400(3) . ?
C1 C2 1.516(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.512(3) . ?
C11 C12 1.404(3) . ?
C11 C16 1.407(3) . ?
C12 C13 1.397(4) . ?
C12 C122 1.525(3) . ?
C13 C14 1.382(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.399(3) . ?
C16 C162 1.512(3) . ?
C21 C22 1.404(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.404(3) . ?
C22 C222 1.516(3) . ?
C23 C24 1.373(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.395(3) . ?
C26 C262 1.515(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.399(3) . ?
C31 C42 1.482(3) . ?
C32 C33 1.385(4) . ?
C33 C34 1.395(4) . ?
C33 C37 1.507(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.388(3) . ?
C35 C38 1.506(3) . ?
C41 C46 1.405(3) . ?
C41 C42 1.408(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.383(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.400(3) . ?
C46 C51 1.484(3) . ?
C51 C52 1.390(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.386(4) . ?
C53 C57 1.506(4) . ?
C54 C55 1.393(4) . ?
C55 C56 1.391(4) . ?
C55 C58 1.511(4) . ?
C121 C122 1.519(4) . ?
C122 C123 1.522(4) . ?
C161 C162 1.530(4) . ?
C162 C163 1.527(3) . ?
C221 C222 1.531(4) . ?
C222 C223 1.527(4) . ?
C261 C262 1.526(4) . ?
C262 C263 1.524(4) . ?
C6 C7 1.522(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.510(3) . ?
C61 C62 1.401(3) . ?
C61 C66 1.415(3) . ?
C62 C63 1.401(3) . ?
C62 C622 1.514(4) . ?
C63 C64 1.382(4) . ?
C64 C65 1.378(4) . ?
C65 C66 1.401(4) . ?
C66 C662 1.516(4) . ?
C71 C72 1.401(3) . ?
C71 C76 1.408(3) . ?
C72 C73 1.398(3) . ?
C72 C722 1.515(3) . ?
C73 C74 1.383(4) . ?
C74 C75 1.385(3) . ?
C75 C76 1.397(3) . ?
C76 C762 1.517(3) . ?
C81 C86 1.393(3) . ?
C81 C82 1.394(3) . ?
C81 C92 1.487(3) . ?
C82 C83 1.394(3) . ?
C83 C84 1.392(4) . ?
C83 C87 1.507(4) . ?
C84 C85 1.393(4) . ?
C85 C86 1.389(3) . ?
C85 C88 1.509(4) . ?
C91 C96 1.403(3) . ?
C91 C92 1.405(3) . ?
C92 C93 1.394(3) . ?
C93 C94 1.389(4) . ?
C94 C95 1.385(4) . ?
C95 C96 1.394(3) . ?
C96 C101 1.484(3) . ?
C101 C102 1.390(3) . ?
C101 C106 1.399(3) . ?
C102 C103 1.391(4) . ?
C103 C104 1.387(4) . ?
C103 C107 1.504(4) . ?
C104 C105 1.389(4) . ?
C105 C106 1.392(3) . ?
C105 C108 1.501(3) . ?
C621 C622 1.526(4) . ?
C622 C623 1.525(4) . ?
C661 C662 1.527(4) . ?
C662 C663 1.535(4) . ?
C721 C722 1.527(3) . ?
C722 C723 1.532(4) . ?
C761 C762 1.527(3) . ?
C762 C763 1.527(4) . ?
