#------------------------------------------------------------------------------
#$Date: 2026-06-05 20:38:14 +0200 (Fri 05 de Jun de 2026) $
#$Revision: 306334 $
#$URL: svn://www.crystallography.net/cod/cif/1/57/66/1576651.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_1576651
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            'C48 H54 Cu N3'
_chemical_formula_weight         736.48
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -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                74.800(3)
_cell_angle_beta                 72.478(3)
_cell_angle_gamma                63.532(3)
_cell_formula_units_Z            2
_cell_length_a                   12.0288(9)
_cell_length_b                   12.5853(9)
_cell_length_c                   16.2705(12)
_cell_measurement_reflns_used    9863
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      68.16
_cell_measurement_theta_min      3.97
_cell_volume                     2078.9(3)
_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 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0270
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22181
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        66.572
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_min         2.881
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.249
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.044
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     571
_refine_ls_number_reflns         7114
_refine_ls_number_restraints     591
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0317
_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)+(0.0401P)²+0.8872P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0854
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6857
_reflns_number_total             7114
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc09786j2.cif
_cod_data_source_block           dipp-ArPh2
_cod_depositor_comments
'Adding full bibliography for 1576646--1576653.cif.'
_cod_database_code               1576651
_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   0.728
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.37269(2) 0.67345(2) 0.72036(2) 0.02166(8) Uani 1 1 d . . . . .
N1 N 0.26859(11) 0.72552(10) 0.63527(8) 0.0252(2) Uani 1 1 d . U . . .
N2 N 0.31971(11) 0.54622(10) 0.78953(7) 0.0230(2) Uani 1 1 d . . . . .
N3 N 0.56597(11) 0.73997(10) 0.74721(8) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.12576(17) 0.70955(15) 0.56208(11) 0.0375(4) Uani 1 1 d . . . . .
H1A H 0.051737 0.783654 0.575587 0.056 Uiso 1 1 calc R U . . .
H1B H 0.097122 0.648205 0.561224 0.056 Uiso 1 1 calc R U . . .
H1C H 0.177750 0.725350 0.504868 0.056 Uiso 1 1 calc R U . . .
C2 C 0.20409(13) 0.66538(13) 0.63096(9) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.20200(13) 0.56094(12) 0.68802(10) 0.0259(3) Uani 1 1 d . . . . .
H3A H 0.161365 0.520732 0.673557 0.031 Uiso 1 1 calc R U . . .
C4 C 0.25167(13) 0.50757(12) 0.76360(9) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.22197(16) 0.40207(15) 0.81717(12) 0.0367(4) Uani 1 1 d . . . . .
H5A H 0.301415 0.332538 0.824267 0.055 Uiso 1 1 calc R U . . .
H5B H 0.175104 0.382668 0.787440 0.055 Uiso 1 1 calc R U . . .
H5C H 0.170104 0.422532 0.874596 0.055 Uiso 1 1 calc R U . . .
C21 C 0.35598(14) 0.49366(13) 0.87186(9) 0.0260(3) Uani 1 1 d . . . . .
C22 C 0.28172(15) 0.55114(15) 0.94514(10) 0.0332(3) Uani 1 1 d . . . . .
C23 C 0.32107(18) 0.50227(18) 1.02402(11) 0.0430(4) Uani 1 1 d . . . . .
H23A H 0.270904 0.539297 1.074303 0.052 Uiso 1 1 calc R U . . .
C24 C 0.43123(19) 0.40140(17) 1.03043(11) 0.0456(4) Uani 1 1 d . . . . .
H24A H 0.457225 0.369960 1.084547 0.055 Uiso 1 1 calc R U . . .
C25 C 0.50385(17) 0.34600(15) 0.95807(12) 0.0412(4) Uani 1 1 d . . . . .
H25A H 0.579728 0.276330 0.963112 0.049 Uiso 1 1 calc R U . . .
C26 C 0.46835(15) 0.39001(13) 0.87768(10) 0.0309(3) Uani 1 1 d . . . . .
C31 C 0.46587(15) 0.94193(13) 0.83672(11) 0.0320(3) Uani 1 1 d . . . . .
C32 C 0.40039(18) 0.96638(16) 0.92063(12) 0.0418(4) Uani 1 1 d . . . . .
H32A H 0.442982 0.929739 0.967718 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2728(2) 1.04424(18) 0.93586(14) 0.0532(5) Uani 1 1 d . . . . .
H33A H 0.228224 1.059581 0.993437 0.064 Uiso 1 1 calc R U . . .
C34 C 0.21100(19) 1.09907(17) 0.86790(15) 0.0561(5) Uani 1 1 d . . . . .
H34A H 0.124052 1.152734 0.878425 0.067 Uiso 1 1 calc R U . . .
C35 C 0.27542(19) 1.07606(17) 0.78440(14) 0.0524(5) Uani 1 1 d . . . . .
H35A H 0.232839 1.114354 0.737380 0.063 Uiso 1 1 calc R U . . .
C36 C 0.40164(17) 0.99752(15) 0.76891(12) 0.0401(4) Uani 1 1 d . . . . .
H36A H 0.444958 0.981348 0.711316 0.048 Uiso 1 1 calc R U . . .
C40 C 0.48881(13) 0.71726(12) 0.73554(9) 0.0238(3) Uani 1 1 d . . . . .
C41 C 0.65176(14) 0.76530(13) 0.77221(9) 0.0256(3) Uani 1 1 d . . . . .
C42 C 0.60277(15) 0.86064(13) 0.82010(10) 0.0307(3) Uani 1 1 d . . . . .
C43 C 0.68751(17) 0.87612(16) 0.85341(13) 0.0425(4) Uani 1 1 d . . . . .
H43A H 0.657029 0.938420 0.887322 0.051 Uiso 1 1 calc R U . . .
C44 C 0.81536(18) 0.80217(18) 0.83786(14) 0.0497(5) Uani 1 1 d . . . . .
H44A H 0.871803 0.814320 0.860990 0.060 Uiso 1 1 calc R U . . .
C45 C 0.86191(16) 0.71061(16) 0.78894(13) 0.0417(4) Uani 1 1 d . . . . .
H45A H 0.950298 0.661412 0.778074 0.050 Uiso 1 1 calc R U . . .
C46 C 0.78120(14) 0.68946(13) 0.75537(10) 0.0294(3) Uani 1 1 d . . . . .
C51 C 0.83398(14) 0.58773(13) 0.70534(10) 0.0289(3) Uani 1 1 d . . . . .
C52 C 0.80412(16) 0.60083(14) 0.62600(11) 0.0349(3) Uani 1 1 d . . . . .
H52A H 0.744962 0.675671 0.603847 0.042 Uiso 1 1 calc R U . . .
C53 C 0.85977(18) 0.50584(16) 0.57901(12) 0.0445(4) Uani 1 1 d . . . . .
H53A H 0.838501 0.515988 0.524967 0.053 Uiso 1 1 calc R U . . .
C54 C 0.94583(18) 0.39670(16) 0.61026(13) 0.0476(4) Uani 1 1 d . . . . .
H54A H 0.984540 0.332008 0.577577 0.057 Uiso 1 1 calc R U . . .
C55 C 0.97535(16) 0.38191(15) 0.68886(14) 0.0452(4) Uani 1 1 d . . . . .
H55A H 1.034031 0.306521 0.710753 0.054 Uiso 1 1 calc R U . . .
C56 C 0.91994(15) 0.47651(15) 0.73654(12) 0.0370(4) Uani 1 1 d . . . . .
H56A H 0.940857 0.465239 0.790912 0.044 Uiso 1 1 calc R U . . .
C221 C 0.1724(2) 0.7709(2) 0.9605(2) 0.0717(7) Uani 1 1 d . . . . .
H22A H 0.093467 0.842394 0.956305 0.108 Uiso 1 1 calc R U . . .
H22B H 0.186780 0.752345 1.019775 0.108 Uiso 1 1 calc R U . . .
H22C H 0.243715 0.786172 0.918893 0.108 Uiso 1 1 calc R U . . .
C222 C 0.16177(16) 0.66507(17) 0.93967(11) 0.0425(4) Uani 1 1 d . . . . .
H22D H 0.150560 0.685516 0.878200 0.051 Uiso 1 1 calc R U . . .
C223 C 0.0450(2) 0.6459(2) 0.99803(18) 0.0708(7) Uani 1 1 d . . . . .
H22E H -0.030650 0.720631 0.993149 0.106 Uiso 1 1 calc R U . . .
H22F H 0.035483 0.582520 0.979909 0.106 Uiso 1 1 calc R U . . .
H22G H 0.054819 0.622095 1.058655 0.106 Uiso 1 1 calc R U . . .
C261 C 0.67142(19) 0.35440(19) 0.76489(15) 0.0566(5) Uani 1 1 d . . . . .
H26A H 0.723210 0.314072 0.713950 0.085 Uiso 1 1 calc R U . . .
H26B H 0.647936 0.441114 0.748261 0.085 Uiso 1 1 calc R U . . .
H26C H 0.720257 0.324165 0.810671 0.085 Uiso 1 1 calc R U . . .
C262 C 0.55111(15) 0.32920(14) 0.79886(12) 0.0372(4) Uani 1 1 d . . . . .
H26D H 0.501593 0.363838 0.751769 0.045 Uiso 1 1 calc R U . . .
C263 C 0.5862(2) 0.19362(16) 0.81741(16) 0.0557(5) Uani 1 1 d . . . . .
H26E H 0.639651 0.158080 0.764750 0.084 Uiso 1 1 calc R U . . .
H26F H 0.632893 0.157541 0.864598 0.084 Uiso 1 1 calc R U . . .
H26G H 0.508555 0.178465 0.834760 0.084 Uiso 1 1 calc R U . . .
C11 C 0.25712(16) 0.83684(14) 0.57957(11) 0.0347(3) Uani 1 1 d D U . . .
C12 C 0.3623(6) 0.8310(4) 0.5070(4) 0.0439(10) Uani 0.645(9) 1 d D U P A 1
C13 C 0.3542(5) 0.9387(4) 0.4504(4) 0.0578(12) Uani 0.645(9) 1 d D U P A 1
H13A H 0.420569 0.938034 0.400541 0.069 Uiso 0.645(9) 1 calc R U P A 1
C14 C 0.2515(5) 1.0455(4) 0.4659(4) 0.0631(12) Uani 0.645(9) 1 d D U P A 1
H14A H 0.248640 1.117620 0.427618 0.076 Uiso 0.645(9) 1 calc R U P A 1
C15 C 0.1535(6) 1.0478(5) 0.5365(4) 0.0526(11) Uani 0.645(9) 1 d D U P A 1
H15A H 0.083830 1.122068 0.546422 0.063 Uiso 0.645(9) 1 calc R U P A 1
C16 C 0.1536(7) 0.9441(5) 0.5938(5) 0.0389(10) Uani 0.645(9) 1 d D U P A 1
C121 C 0.4548(5) 0.6414(6) 0.4428(4) 0.0758(14) Uani 0.645(9) 1 d D U P A 1
H12A H 0.531331 0.568080 0.432044 0.114 Uiso 0.645(9) 1 calc R U P A 1
H12B H 0.384252 0.620007 0.479225 0.114 Uiso 0.645(9) 1 calc R U P A 1
H12C H 0.432806 0.687799 0.387133 0.114 Uiso 0.645(9) 1 calc R U P A 1
C122 C 0.4794(5) 0.7162(5) 0.4892(4) 0.0493(10) Uani 0.645(9) 1 d D U P A 1
H12D H 0.497105 0.668009 0.546890 0.059 Uiso 0.645(9) 1 calc R U P A 1
C123 C 0.6005(4) 0.7359(6) 0.4364(4) 0.0722(14) Uani 0.645(9) 1 d D U P A 1
H12E H 0.617377 0.784192 0.465835 0.108 Uiso 0.645(9) 1 calc R U P A 1
H12F H 0.672747 0.658080 0.431991 0.108 Uiso 0.645(9) 1 calc R U P A 1
H12G H 0.588352 0.778039 0.377838 0.108 Uiso 0.645(9) 1 calc R U P A 1
C161 C 0.0722(6) 0.9700(7) 0.7505(4) 0.0686(15) Uani 0.645(9) 1 d D U P A 1
H16A H 0.002116 0.970963 0.800765 0.103 Uiso 0.645(9) 1 calc R U P A 1
H16B H 0.151905 0.906604 0.764397 0.103 Uiso 0.645(9) 1 calc R U P A 1
H16C H 0.078838 1.047876 0.736826 0.103 Uiso 0.645(9) 1 calc R U P A 1
C162 C 0.0470(6) 0.9461(6) 0.6721(4) 0.0411(11) Uani 0.645(9) 1 d D U P A 1
H16D H 0.047216 0.863686 0.687163 0.049 Uiso 0.645(9) 1 calc R U P A 1
C163 C -0.0835(6) 1.0322(6) 0.6553(6) 0.0623(17) Uani 0.645(9) 1 d D U P A 1
H16E H -0.148045 1.029094 0.708576 0.094 Uiso 0.645(9) 1 calc R U P A 1
H16F H -0.086468 1.113996 0.637897 0.094 Uiso 0.645(9) 1 calc R U P A 1
H16G H -0.100172 1.009307 0.608582 0.094 Uiso 0.645(9) 1 calc R U P A 1
C12A C 0.3520(10) 0.8571(8) 0.5147(8) 0.0463(17) Uani 0.355(9) 1 d D U P A 2
C13A C 0.3363(9) 0.9743(8) 0.4768(6) 0.0567(18) Uani 0.355(9) 1 d D U P A 2
H13B H 0.403216 0.987350 0.432374 0.068 Uiso 0.355(9) 1 calc R U P A 2
C14A C 0.2279(9) 1.0716(8) 0.5013(7) 0.0615(18) Uani 0.355(9) 1 d D U P A 2
H14B H 0.219629 1.150222 0.472987 0.074 Uiso 0.355(9) 1 calc R U P A 2
C15A C 0.1316(10) 1.0550(8) 0.5667(6) 0.0500(18) Uani 0.355(9) 1 d D U P A 2
H15B H 0.056595 1.122532 0.583795 0.060 Uiso 0.355(9) 1 calc R U P A 2
C16A C 0.1425(13) 0.9388(9) 0.6090(9) 0.0381(16) Uani 0.355(9) 1 d D U P A 2
C124 C 0.4617(9) 0.7058(12) 0.4118(7) 0.086(3) Uani 0.355(9) 1 d D U P A 2
H12H H 0.539370 0.634840 0.397249 0.129 Uiso 0.355(9) 1 calc R U P A 2
H12I H 0.387776 0.685011 0.427150 0.129 Uiso 0.355(9) 1 calc R U P A 2
H12J H 0.454084 0.769694 0.361483 0.129 Uiso 0.355(9) 1 calc R U P A 2
C125 C 0.4676(10) 0.7489(9) 0.4888(8) 0.0546(17) Uani 0.355(9) 1 d D U P A 2
H12K H 0.472346 0.682929 0.539499 0.066 Uiso 0.355(9) 1 calc R U P A 2
C126 C 0.5878(8) 0.7720(11) 0.4698(8) 0.074(2) Uani 0.355(9) 1 d D U P A 2
H12L H 0.662324 0.699821 0.452955 0.111 Uiso 0.355(9) 1 calc R U P A 2
H12M H 0.584102 0.839028 0.422050 0.111 Uiso 0.355(9) 1 calc R U P A 2
H12N H 0.594095 0.791948 0.522040 0.111 Uiso 0.355(9) 1 calc R U P A 2
C164 C 0.0177(11) 0.9905(11) 0.7610(7) 0.059(2) Uani 0.355(9) 1 d D U P A 2
H16H H -0.055156 0.985524 0.806846 0.089 Uiso 0.355(9) 1 calc R U P A 2
H16I H 0.095458 0.946938 0.783942 0.089 Uiso 0.355(9) 1 calc R U P A 2
H16J H 0.005222 1.074832 0.741286 0.089 Uiso 0.355(9) 1 calc R U P A 2
C165 C 0.0300(11) 0.9337(13) 0.6830(8) 0.0399(16) Uani 0.355(9) 1 d D U P A 2
H16K H 0.043245 0.847605 0.704018 0.048 Uiso 0.355(9) 1 calc R U P A 2
C166 C -0.0992(11) 1.0012(11) 0.6531(9) 0.054(2) Uani 0.355(9) 1 d D U P A 2
H16L H -0.168319 0.995651 0.702340 0.081 Uiso 0.355(9) 1 calc R U P A 2
H16M H -0.113531 1.085812 0.632099 0.081 Uiso 0.355(9) 1 calc R U P A 2
H16N H -0.096846 0.964694 0.605937 0.081 Uiso 0.355(9) 1 calc R U P A 2
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 N1 134.57(6) . . ?
C40 Cu1 N2 127.97(5) . . ?
N1 Cu1 N2 97.43(5) . . ?
C2 N1 C11 120.36(12) . . ?
C2 N1 Cu1 122.47(10) . . ?
C11 N1 Cu1 117.06(10) . . ?
C4 N2 C21 119.58(12) . . ?
C4 N2 Cu1 122.58(10) . . ?
C21 N2 Cu1 117.84(9) . . ?
C40 N3 C41 172.89(14) . . ?
N1 C2 C3 123.80(13) . . ?
N1 C2 C1 120.08(13) . . ?
C3 C2 C1 116.12(13) . . ?
C2 C3 C4 128.94(13) . . ?
N2 C4 C3 123.51(13) . . ?
N2 C4 C5 119.95(13) . . ?
C3 C4 C5 116.52(13) . . ?
C22 C21 C26 120.81(14) . . ?
C22 C21 N2 118.99(13) . . ?
C26 C21 N2 120.09(13) . . ?
C23 C22 C21 118.53(15) . . ?
C23 C22 C222 119.85(15) . . ?
C21 C22 C222 121.62(14) . . ?
C24 C23 C22 121.22(17) . . ?
C23 C24 C25 119.84(15) . . ?
C24 C25 C26 121.46(16) . . ?
C25 C26 C21 118.14(15) . . ?
C25 C26 C262 120.44(15) . . ?
C21 C26 C262 121.41(14) . . ?
C36 C31 C32 118.71(15) . . ?
C36 C31 C42 120.95(15) . . ?
C32 C31 C42 120.31(16) . . ?
C33 C32 C31 120.26(18) . . ?
C34 C33 C32 120.24(18) . . ?
C33 C34 C35 119.90(18) . . ?
C34 C35 C36 120.23(19) . . ?
C35 C36 C31 120.66(17) . . ?
N3 C40 Cu1 176.81(12) . . ?
N3 C41 C46 119.20(13) . . ?
N3 C41 C42 118.05(13) . . ?
C46 C41 C42 122.53(14) . . ?
C43 C42 C41 117.47(15) . . ?
C43 C42 C31 120.13(14) . . ?
C41 C42 C31 122.40(14) . . ?
C44 C43 C42 120.94(15) . . ?
C43 C44 C45 120.59(17) . . ?
C44 C45 C46 121.00(16) . . ?
C45 C46 C41 117.45(14) . . ?
C45 C46 C51 119.54(14) . . ?
C41 C46 C51 123.00(14) . . ?
C52 C51 C56 118.28(15) . . ?
C52 C51 C46 122.16(14) . . ?
C56 C51 C46 119.52(15) . . ?
C53 C52 C51 120.69(16) . . ?
C54 C53 C52 120.35(18) . . ?
C55 C54 C53 119.69(16) . . ?
C54 C55 C56 120.40(16) . . ?
C55 C56 C51 120.58(17) . . ?
C22 C222 C223 111.34(17) . . ?
C22 C222 C221 111.96(16) . . ?
C223 C222 C221 110.83(19) . . ?
C26 C262 C261 111.14(16) . . ?
C26 C262 C263 112.29(15) . . ?
C261 C262 C263 110.09(15) . . ?
C12A C11 N1 125.6(4) . . ?
C16 C11 N1 123.4(3) . . ?
C16 C11 C12 121.4(3) . . ?
N1 C11 C12 115.2(2) . . ?
C12A C11 C16A 119.3(6) . . ?
N1 C11 C16A 113.8(4) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C122 119.4(4) . . ?
C11 C12 C122 123.7(4) . . ?
C14 C13 C12 121.1(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 121.7(4) . . ?
C11 C16 C15 118.6(4) . . ?
C11 C16 C162 119.4(4) . . ?
C15 C16 C162 122.0(4) . . ?
C121 C122 C12 110.9(5) . . ?
C121 C122 C123 108.8(4) . . ?
C12 C122 C123 114.5(4) . . ?
C16 C162 C163 113.7(5) . . ?
C16 C162 C161 110.6(5) . . ?
C163 C162 C161 111.5(5) . . ?
C11 C12A C13A 119.5(7) . . ?
C11 C12A C125 116.5(7) . . ?
C13A C12A C125 124.0(8) . . ?
C14A C13A C12A 122.4(7) . . ?
C15A C14A C13A 119.8(7) . . ?
C14A C15A C16A 120.7(7) . . ?
C15A C16A C11 118.3(7) . . ?
C15A C16A C165 115.1(8) . . ?
C11 C16A C165 126.6(8) . . ?
C12A C125 C124 112.4(8) . . ?
C12A C125 C126 111.0(8) . . ?
C124 C125 C126 110.7(9) . . ?
C16A C165 C164 111.9(10) . . ?
C16A C165 C166 112.3(9) . . ?
C164 C165 C166 107.1(8) . . ?
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 1.8116(15) . ?
Cu1 N1 1.9367(12) . ?
Cu1 N2 1.9414(12) . ?
N1 C2 1.328(2) . ?
N1 C11 1.4284(19) . ?
N2 C4 1.3248(19) . ?
N2 C21 1.4326(18) . ?
N3 C40 1.162(2) . ?
N3 C41 1.395(2) . ?
C1 C2 1.515(2) . ?
C2 C3 1.402(2) . ?
C3 C4 1.404(2) . ?
C4 C5 1.510(2) . ?
C21 C22 1.406(2) . ?
C21 C26 1.406(2) . ?
C22 C23 1.394(2) . ?
C22 C222 1.521(2) . ?
C23 C24 1.376(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.395(2) . ?
C26 C262 1.513(2) . ?
C31 C36 1.389(2) . ?
C31 C32 1.391(2) . ?
C31 C42 1.485(2) . ?
C32 C33 1.391(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.381(3) . ?
C41 C46 1.402(2) . ?
C41 C42 1.406(2) . ?
C42 C43 1.391(2) . ?
C43 C44 1.382(3) . ?
C44 C45 1.383(3) . ?
C45 C46 1.392(2) . ?
C46 C51 1.488(2) . ?
C51 C52 1.392(2) . ?
C51 C56 1.393(2) . ?
C52 C53 1.385(2) . ?
C53 C54 1.378(3) . ?
C54 C55 1.373(3) . ?
C55 C56 1.389(2) . ?
C221 C222 1.524(3) . ?
C222 C223 1.521(3) . ?
C261 C262 1.528(3) . ?
C262 C263 1.532(2) . ?
C11 C12A 1.369(9) . ?
C11 C16 1.385(5) . ?
C11 C12 1.436(5) . ?
C11 C16A 1.457(9) . ?
C12 C13 1.407(5) . ?
C12 C122 1.522(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.370(6) . ?
C15 C16 1.390(5) . ?
C16 C162 1.508(6) . ?
C121 C122 1.516(6) . ?
C122 C123 1.543(6) . ?
C161 C162 1.526(7) . ?
C162 C163 1.517(6) . ?
C12A C13A 1.392(9) . ?
C12A C125 1.492(11) . ?
C13A C14A 1.370(9) . ?
C14A C15A 1.370(9) . ?
C15A C16A 1.409(9) . ?
C16A C165 1.530(11) . ?
C124 C125 1.521(11) . ?
C125 C126 1.525(10) . ?
C164 C165 1.553(12) . ?
C165 C166 1.560(11) . ?
