#------------------------------------------------------------------------------
#$Date: 2022-09-24 00:54:03 +0300 (Sat, 24 Sep 2022) $
#$Revision: 278130 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/07/7130760.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_7130760
loop_
_publ_author_name
'Kim, Dooyoung'
'Gray, Thomas G.'
'Teets, Thomas S.'
_publ_section_title
;
 Heteroleptic copper(i) charge-transfer chromophores with panchromatic
 absorption
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D2CC03873K
_journal_year                    2022
_chemical_formula_sum            'C35 H29 Cu N4'
_chemical_formula_weight         569.16
_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
;
2022-06-15 deposited with the CCDC.	2022-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                102.097(5)
_cell_angle_beta                 99.622(5)
_cell_angle_gamma                92.954(5)
_cell_formula_units_Z            4
_cell_length_a                   12.103(5)
_cell_length_b                   12.437(5)
_cell_length_c                   19.039(8)
_cell_measurement_reflns_used    6664
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      26.53
_cell_measurement_theta_min      2.21
_cell_volume                     2752(2)
_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      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0485
_diffrn_reflns_av_unetI/netI     0.0573
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            38905
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         1.112
_exptl_absorpt_coefficient_mu    0.826
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.374
_exptl_crystal_description       Blocks
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.617
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     725
_refine_ls_number_reflns         12587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0471P)²+0.3218P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.1100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8744
_reflns_number_total             12587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc03873k6.cif
_cod_data_source_block           4
_cod_original_cell_volume        2751(2)
_cod_database_code               7130760
_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   0.802
_shelx_estimated_absorpt_t_max   0.984
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 0.75112(2) 0.94514(2) 0.31932(2) 0.02287(9) Uani 1 1 d . . . . .
N1 N 0.64357(14) 0.91333(15) 0.22252(10) 0.0188(4) Uani 1 1 d . . . . .
N2 N 0.60004(14) 0.91189(15) 0.35250(10) 0.0183(4) Uani 1 1 d . . . . .
N3 N 0.82755(14) 1.09398(15) 0.33679(10) 0.0213(4) Uani 1 1 d . . . . .
N4 N 0.88062(14) 0.87287(16) 0.35565(10) 0.0203(4) Uani 1 1 d . . . . .
C1 C 0.9876(2) 1.2360(2) 0.38259(15) 0.0348(6) Uani 1 1 d . . . . .
H1A H 0.995246 1.253412 0.335657 0.052 Uiso 1 1 calc R U . . .
H1B H 1.062065 1.242595 0.413471 0.052 Uiso 1 1 calc R U . . .
H1C H 0.940117 1.287663 0.406996 0.052 Uiso 1 1 calc R U . . .
C2 C 0.93386(18) 1.1191(2) 0.36965(12) 0.0230(5) Uani 1 1 d . . . . .
C3 C 1.00186(17) 1.0423(2) 0.39546(12) 0.0248(5) Uani 1 1 d . . . . .
H3 H 1.074543 1.071946 0.421781 0.030 Uiso 1 1 calc R U . . .
C4 C 0.97860(17) 0.9288(2) 0.38823(12) 0.0214(5) Uani 1 1 d . . . . .
C5 C 1.07320(18) 0.8681(2) 0.41988(13) 0.0291(6) Uani 1 1 d . . . . .
H5A H 1.055917 0.847339 0.464004 0.044 Uiso 1 1 calc R U . . .
H5B H 1.143596 0.916204 0.432300 0.044 Uiso 1 1 calc R U . . .
H5C H 1.081314 0.801469 0.383807 0.044 Uiso 1 1 calc R U . . .
C10 C 0.67218(18) 0.91881(18) 0.15638(12) 0.0214(5) Uani 1 1 d . . . . .
C11 C 0.78678(19) 0.9232(2) 0.15099(13) 0.0275(5) Uani 1 1 d . . . . .
H11 H 0.842442 0.925587 0.193002 0.033 Uiso 1 1 calc R U . . .
C12 C 0.8182(2) 0.9241(2) 0.08526(14) 0.0322(6) Uani 1 1 d . . . . .
H12 H 0.895702 0.927177 0.081907 0.039 Uiso 1 1 calc R U . . .
C13 C 0.7366(2) 0.9206(2) 0.02274(14) 0.0344(6) Uani 1 1 d . . . . .
H13 H 0.759182 0.920702 -0.022705 0.041 Uiso 1 1 calc R U . . .
C14 C 0.6254(2) 0.9170(2) 0.02705(13) 0.0304(6) Uani 1 1 d . . . . .
H14 H 0.570946 0.915324 -0.015467 0.036 Uiso 1 1 calc R U . . .
C15 C 0.58978(19) 0.91582(19) 0.09381(12) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.47599(19) 0.90727(19) 0.10125(13) 0.0270(6) Uani 1 1 d . . . . .
H16 H 0.418420 0.905702 0.060373 0.032 Uiso 1 1 calc R U . . .
C17 C 0.44835(18) 0.9013(2) 0.16651(13) 0.0254(5) Uani 1 1 d . . . . .
H17 H 0.371649 0.895476 0.171608 0.031 Uiso 1 1 calc R U . . .
C18 C 0.53478(17) 0.90379(18) 0.22691(12) 0.0202(5) Uani 1 1 d . . . . .
C20 C 0.58419(17) 0.89682(18) 0.41981(12) 0.0196(5) Uani 1 1 d . . . . .
C21 C 0.67720(18) 0.91643(19) 0.47729(12) 0.0218(5) Uani 1 1 d . . . . .
H21 H 0.748734 0.941693 0.469652 0.026 Uiso 1 1 calc R U . . .
C22 C 0.66474(19) 0.8991(2) 0.54431(13) 0.0257(5) Uani 1 1 d . . . . .
H22 H 0.728309 0.911445 0.582696 0.031 Uiso 1 1 calc R U . . .
C23 C 0.55958(19) 0.8635(2) 0.55725(13) 0.0278(6) Uani 1 1 d . . . . .
H23 H 0.552573 0.851010 0.603930 0.033 Uiso 1 1 calc R U . . .
C24 C 0.46745(19) 0.84669(19) 0.50281(13) 0.0258(5) Uani 1 1 d . . . . .
H24 H 0.396002 0.824223 0.511992 0.031 Uiso 1 1 calc R U . . .
C25 C 0.47789(18) 0.86257(19) 0.43296(12) 0.0213(5) Uani 1 1 d . . . . .
C26 C 0.38572(18) 0.84550(19) 0.37452(13) 0.0243(5) Uani 1 1 d . . . . .
H26 H 0.312546 0.824206 0.381540 0.029 Uiso 1 1 calc R U . . .
C27 C 0.40233(18) 0.85974(19) 0.30817(13) 0.0244(5) Uani 1 1 d . . . . .
H27 H 0.340867 0.847515 0.268365 0.029 Uiso 1 1 calc R U . . .
C28 C 0.51112(17) 0.89275(18) 0.29839(12) 0.0192(5) Uani 1 1 d . . . . .
C31 C 0.76685(18) 1.17269(19) 0.30624(12) 0.0223(5) Uani 1 1 d . . . . .
C32 C 0.7848(2) 1.1966(2) 0.24071(14) 0.0368(6) Uani 1 1 d . . . . .
H32 H 0.842666 1.164339 0.217564 0.044 Uiso 1 1 calc R U . . .
C33 C 0.7181(3) 1.2677(2) 0.20912(15) 0.0465(8) Uani 1 1 d . . . . .
H33 H 0.730507 1.283284 0.164156 0.056 Uiso 1 1 calc R U . . .
C34 C 0.6348(2) 1.3156(2) 0.24167(15) 0.0415(7) Uani 1 1 d . . . . .
H34 H 0.590303 1.364852 0.219948 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6165(2) 1.2915(2) 0.30615(15) 0.0362(7) Uani 1 1 d . . . . .
H35 H 0.558748 1.324226 0.329107 0.043 Uiso 1 1 calc R U . . .
C36 C 0.68149(19) 1.2201(2) 0.33800(14) 0.0298(6) Uani 1 1 d . . . . .
H36 H 0.667127 1.203472 0.382297 0.036 Uiso 1 1 calc R U . . .
C41 C 0.86717(16) 0.7568(2) 0.34953(13) 0.0220(5) Uani 1 1 d . . . . .
C42 C 0.83533(19) 0.7136(2) 0.40541(14) 0.0297(6) Uani 1 1 d . . . . .
H42 H 0.825280 0.762093 0.449147 0.036 Uiso 1 1 calc R U . . .
C43 C 0.81804(19) 0.6005(2) 0.39813(16) 0.0381(7) Uani 1 1 d . . . . .
H43 H 0.795975 0.572169 0.436787 0.046 Uiso 1 1 calc R U . . .
C44 C 0.8326(2) 0.5289(2) 0.33520(17) 0.0392(7) Uani 1 1 d . . . . .
H44 H 0.821446 0.451358 0.330468 0.047 Uiso 1 1 calc R U . . .
C45 C 0.86367(19) 0.5712(2) 0.27909(15) 0.0366(7) Uani 1 1 d . . . . .
H45 H 0.873770 0.522386 0.235497 0.044 Uiso 1 1 calc R U . . .
C46 C 0.88017(17) 0.6842(2) 0.28593(13) 0.0261(5) Uani 1 1 d . . . . .
H46 H 0.900591 0.712261 0.246715 0.031 Uiso 1 1 calc R U . . .
Cu1A Cu 0.22669(2) 0.55834(2) 0.18232(2) 0.02252(9) Uani 1 1 d . . . . .
N1A N 0.32273(14) 0.58220(15) 0.28405(10) 0.0198(4) Uani 1 1 d . . . . .
N2A N 0.38577(14) 0.58966(15) 0.16010(10) 0.0192(4) Uani 1 1 d . . . . .
N3A N 0.09720(14) 0.62806(15) 0.14225(10) 0.0192(4) Uani 1 1 d . . . . .
N4A N 0.15438(14) 0.40668(15) 0.15975(10) 0.0199(4) Uani 1 1 d . . . . .
C1A C -0.09552(17) 0.62697(19) 0.07467(13) 0.0251(5) Uani 1 1 d . . . . .
H1A1 H -0.099496 0.698720 0.106928 0.038 Uiso 1 1 calc R U . . .
H1A2 H -0.166447 0.581251 0.068228 0.038 Uiso 1 1 calc R U . . .
H1A3 H -0.082740 0.637955 0.027070 0.038 Uiso 1 1 calc R U . . .
C2A C 0.00049(17) 0.56974(19) 0.10834(12) 0.0196(5) Uani 1 1 d . . . . .
C3A C -0.02094(17) 0.45641(19) 0.10233(12) 0.0208(5) Uani 1 1 d . . . . .
H3A H -0.094164 0.426141 0.077387 0.025 Uiso 1 1 calc R U . . .
C4A C 0.04852(17) 0.38025(19) 0.12729(12) 0.0197(5) Uani 1 1 d . . . . .
C5A C -0.00182(19) 0.2625(2) 0.11408(14) 0.0295(6) Uani 1 1 d . . . . .
H5A1 H 0.040760 0.213635 0.083386 0.044 Uiso 1 1 calc R U . . .
H5A2 H -0.080406 0.256676 0.089362 0.044 Uiso 1 1 calc R U . . .
H5A3 H 0.001535 0.240758 0.160935 0.044 Uiso 1 1 calc R U . . .
C10A C 0.28419(18) 0.57747(18) 0.34717(12) 0.0211(5) Uani 1 1 d . . . . .
C11A C 0.16698(18) 0.5774(2) 0.34653(13) 0.0254(5) Uani 1 1 d . . . . .
H11A H 0.116600 0.574575 0.302065 0.030 Uiso 1 1 calc R U . . .
C12A C 0.1263(2) 0.5812(2) 0.40937(14) 0.0312(6) Uani 1 1 d . . . . .
H12A H 0.047573 0.581499 0.408478 0.037 Uiso 1 1 calc R U . . .
C13A C 0.1995(2) 0.5848(2) 0.47557(14) 0.0333(6) Uani 1 1 d . . . . .
H13A H 0.170144 0.589112 0.519253 0.040 Uiso 1 1 calc R U . . .
C14A C 0.3121(2) 0.5821(2) 0.47739(14) 0.0326(6) Uani 1 1 d . . . . .
H14A H 0.360820 0.582962 0.522205 0.039 Uiso 1 1 calc R U . . .
C15A C 0.35709(19) 0.57794(19) 0.41349(13) 0.0249(5) Uani 1 1 d . . . . .
C16A C 0.47357(19) 0.5784(2) 0.41181(13) 0.0300(6) Uani 1 1 d . . . . .
H16A H 0.525541 0.576368 0.454728 0.036 Uiso 1 1 calc R U . . .
C17A C 0.51098(18) 0.5818(2) 0.34911(13) 0.0274(6) Uani 1 1 d . . . . .
H17A H 0.589072 0.581415 0.347740 0.033 Uiso 1 1 calc R U . . .
C18A C 0.43297(17) 0.58590(19) 0.28546(12) 0.0215(5) Uani 1 1 d . . . . .
C20A C 0.41308(17) 0.60680(18) 0.09568(12) 0.0199(5) Uani 1 1 d . . . . .
C21A C 0.32585(18) 0.59793(19) 0.03502(13) 0.0233(5) Uani 1 1 d . . . . .
H21A H 0.250201 0.580001 0.038948 0.028 Uiso 1 1 calc R U . . .
C22A C 0.35042(19) 0.6152(2) -0.02937(13) 0.0277(6) Uani 1 1 d . . . . .
H22A H 0.291175 0.610019 -0.069864 0.033 Uiso 1 1 calc R U . . .
C23A C 0.46203(19) 0.6405(2) -0.03685(14) 0.0280(6) Uani 1 1 d . . . . .
H23A H 0.477659 0.651734 -0.082177 0.034 Uiso 1 1 calc R U . . .
C24A C 0.54754(19) 0.64881(19) 0.02102(13) 0.0264(5) Uani 1 1 d . . . . .
H24A H 0.622774 0.665594 0.015738 0.032 Uiso 1 1 calc R U . . .
C25A C 0.52546(18) 0.63276(19) 0.08863(13) 0.0227(5) Uani 1 1 d . . . . .
C26A C 0.60985(18) 0.64111(19) 0.15052(13) 0.0260(5) Uani 1 1 d . . . . .
H26A H 0.686252 0.658085 0.147832 0.031 Uiso 1 1 calc R U . . .
C27A C 0.58258(17) 0.62506(19) 0.21391(13) 0.0244(5) Uani 1 1 d . . . . .
H27A H 0.639569 0.631113 0.255783 0.029 Uiso 1 1 calc R U . . .
C28A C 0.46855(17) 0.59917(18) 0.21743(12) 0.0205(5) Uani 1 1 d . . . . .
C31A C 0.10892(16) 0.74325(19) 0.14469(12) 0.0211(5) Uani 1 1 d . . . . .
C32A C 0.11122(18) 0.8194(2) 0.20964(13) 0.0270(6) Uani 1 1 d . . . . .
H32A H 0.104600 0.794298 0.252699 0.032 Uiso 1 1 calc R U . . .
C33A C 0.1231(2) 0.9321(2) 0.21249(15) 0.0355(6) Uani 1 1 d . . . . .
H33A H 0.123557 0.983351 0.257241 0.043 Uiso 1 1 calc R U . . .
C34A C 0.13425(19) 0.9699(2) 0.15078(15) 0.0345(6) Uani 1 1 d . . . . .
H34A H 0.142045 1.046919 0.152682 0.041 Uiso 1 1 calc R U . . .
C35A C 0.13397(19) 0.8949(2) 0.08639(15) 0.0339(6) Uani 1 1 d . . . . .
H35A H 0.142377 0.920482 0.043752 0.041 Uiso 1 1 calc R U . . .
C36A C 0.12149(18) 0.7821(2) 0.08310(13) 0.0272(5) Uani 1 1 d . . . . .
H36A H 0.121593 0.731199 0.038275 0.033 Uiso 1 1 calc R U . . .
C41A C 0.21715(17) 0.32675(18) 0.18729(12) 0.0201(5) Uani 1 1 d . . . . .
C42A C 0.29848(18) 0.2780(2) 0.15114(13) 0.0261(5) Uani 1 1 d . . . . .
H42A H 0.310268 0.296921 0.106967 0.031 Uiso 1 1 calc R U . . .
C43A C 0.36280(19) 0.2020(2) 0.17875(14) 0.0309(6) Uani 1 1 d . . . . .
H43A H 0.417303 0.168219 0.153000 0.037 Uiso 1 1 calc R U . . .
C44A C 0.3479(2) 0.1754(2) 0.24339(14) 0.0305(6) Uani 1 1 d . . . . .
H44A H 0.391434 0.122843 0.262134 0.037 Uiso 1 1 calc R U . . .
C45A C 0.2695(2) 0.2253(2) 0.28061(13) 0.0318(6) Uani 1 1 d . . . . .
H45A H 0.259895 0.207879 0.325592 0.038 Uiso 1 1 calc R U . . .
C46A C 0.2041(2) 0.3011(2) 0.25316(13) 0.0277(5) Uani 1 1 d . . . . .
H46A H 0.150396 0.335300 0.279477 0.033 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 0.0033 0.0016 '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 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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
N4 Cu1 N3 97.38(8) . . ?
N4 Cu1 N1 132.23(8) . . ?
N3 Cu1 N1 109.22(7) . . ?
N4 Cu1 N2 117.72(8) . . ?
N3 Cu1 N2 123.65(7) . . ?
N1 Cu1 N2 79.30(8) . . ?
C18 N1 C10 118.57(18) . . ?
C18 N1 Cu1 115.14(14) . . ?
C10 N1 Cu1 125.40(14) . . ?
C28 N2 C20 118.00(18) . . ?
C28 N2 Cu1 113.61(15) . . ?
C20 N2 Cu1 128.02(14) . . ?
C2 N3 C31 120.26(19) . . ?
C2 N3 Cu1 122.75(16) . . ?
C31 N3 Cu1 116.73(14) . . ?
C4 N4 C41 119.55(18) . . ?
C4 N4 Cu1 122.20(16) . . ?
C41 N4 Cu1 118.19(13) . . ?
N3 C2 C3 123.2(2) . . ?
N3 C2 C1 120.2(2) . . ?
C3 C2 C1 116.51(19) . . ?
C4 C3 C2 129.7(2) . . ?
N4 C4 C3 124.3(2) . . ?
N4 C4 C5 119.3(2) . . ?
C3 C4 C5 116.48(19) . . ?
N1 C10 C11 118.4(2) . . ?
N1 C10 C15 121.8(2) . . ?
C11 C10 C15 119.7(2) . . ?
C12 C11 C10 120.1(2) . . ?
C11 C12 C13 120.5(2) . . ?
C14 C13 C12 120.2(2) . . ?
C13 C14 C15 120.9(2) . . ?
C16 C15 C14 123.7(2) . . ?
C16 C15 C10 117.7(2) . . ?
C14 C15 C10 118.6(2) . . ?
C17 C16 C15 120.2(2) . . ?
C16 C17 C18 119.3(2) . . ?
N1 C18 C17 122.4(2) . . ?
N1 C18 C28 115.25(18) . . ?
C17 C18 C28 122.3(2) . . ?
N2 C20 C21 118.61(19) . . ?
N2 C20 C25 122.30(19) . . ?
C21 C20 C25 119.1(2) . . ?
C22 C21 C20 120.0(2) . . ?
C21 C22 C23 121.1(2) . . ?
C24 C23 C22 120.0(2) . . ?
C23 C24 C25 120.2(2) . . ?
C24 C25 C26 122.6(2) . . ?
C24 C25 C20 119.6(2) . . ?
C26 C25 C20 117.8(2) . . ?
C27 C26 C25 119.5(2) . . ?
C26 C27 C28 119.9(2) . . ?
N2 C28 C27 122.5(2) . . ?
N2 C28 C18 115.36(19) . . ?
C27 C28 C18 122.10(19) . . ?
C36 C31 C32 118.5(2) . . ?
C36 C31 N3 120.1(2) . . ?
C32 C31 N3 121.1(2) . . ?
C33 C32 C31 119.9(3) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 119.1(2) . . ?
C34 C35 C36 120.6(3) . . ?
C31 C36 C35 120.8(2) . . ?
C42 C41 C46 118.5(2) . . ?
C42 C41 N4 120.8(2) . . ?
C46 C41 N4 120.6(2) . . ?
C43 C42 C41 120.7(3) . . ?
C44 C43 C42 120.5(3) . . ?
C43 C44 C45 119.2(3) . . ?
C44 C45 C46 120.5(3) . . ?
C45 C46 C41 120.6(2) . . ?
N3A Cu1A N4A 97.44(8) . . ?
N3A Cu1A N1A 133.08(7) . . ?
N4A Cu1A N1A 106.26(7) . . ?
N3A Cu1A N2A 121.88(8) . . ?
N4A Cu1A N2A 120.79(7) . . ?
N1A Cu1A N2A 78.98(7) . . ?
C18A N1A C10A 118.35(18) . . ?
C18A N1A Cu1A 114.79(15) . . ?
C10A N1A Cu1A 126.04(14) . . ?
C28A N2A C20A 118.24(18) . . ?
C28A N2A Cu1A 113.95(15) . . ?
C20A N2A Cu1A 127.72(14) . . ?
C2A N3A C31A 118.96(18) . . ?
C2A N3A Cu1A 121.91(16) . . ?
C31A N3A Cu1A 118.98(13) . . ?
C4A N4A C41A 119.72(19) . . ?
C4A N4A Cu1A 122.95(15) . . ?
C41A N4A Cu1A 116.96(14) . . ?
N3A C2A C3A 124.20(19) . . ?
N3A C2A C1A 119.9(2) . . ?
C3A C2A C1A 115.93(18) . . ?
C2A C3A C4A 130.22(19) . . ?
N4A C4A C3A 123.1(2) . . ?
N4A C4A C5A 119.7(2) . . ?
C3A C4A C5A 117.22(19) . . ?
N1A C10A C15A 122.6(2) . . ?
N1A C10A C11A 118.51(19) . . ?
C15A C10A C11A 118.8(2) . . ?
C12A C11A C10A 120.2(2) . . ?
C11A C12A C13A 120.7(2) . . ?
C14A C13A C12A 120.3(2) . . ?
C13A C14A C15A 120.5(2) . . ?
C14A C15A C10A 119.4(2) . . ?
C14A C15A C16A 123.6(2) . . ?
C10A C15A C16A 117.0(2) . . ?
C17A C16A C15A 120.1(2) . . ?
C16A C17A C18A 119.6(2) . . ?
N1A C18A C17A 122.3(2) . . ?
N1A C18A C28A 115.28(19) . . ?
C17A C18A C28A 122.4(2) . . ?
N2A C20A C21A 118.56(19) . . ?
N2A C20A C25A 122.14(19) . . ?
C21A C20A C25A 119.3(2) . . ?
C22A C21A C20A 119.8(2) . . ?
C21A C22A C23A 121.2(2) . . ?
C24A C23A C22A 119.9(2) . . ?
C23A C24A C25A 120.6(2) . . ?
C26A C25A C24A 123.3(2) . . ?
C26A C25A C20A 117.5(2) . . ?
C24A C25A C20A 119.2(2) . . ?
C27A C26A C25A 120.2(2) . . ?
C26A C27A C28A 119.6(2) . . ?
N2A C28A C27A 122.3(2) . . ?
N2A C28A C18A 115.43(19) . . ?
C27A C28A C18A 122.18(19) . . ?
C36A C31A C32A 118.4(2) . . ?
C36A C31A N3A 121.1(2) . . ?
C32A C31A N3A 120.4(2) . . ?
C31A C32A C33A 120.7(2) . . ?
C34A C33A C32A 120.4(3) . . ?
C35A C34A C33A 119.3(3) . . ?
C34A C35A C36A 120.6(3) . . ?
C31A C36A C35A 120.5(2) . . ?
C42A C41A C46A 118.7(2) . . ?
C42A C41A N4A 120.2(2) . . ?
C46A C41A N4A 120.9(2) . . ?
C41A C42A C43A 120.7(2) . . ?
C44A C43A C42A 120.2(2) . . ?
C45A C44A C43A 119.5(2) . . ?
C44A C45A C46A 120.7(2) . . ?
C41A C46A C45A 120.1(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 N4 1.9457(18) . ?
Cu1 N3 1.964(2) . ?
Cu1 N1 2.0215(18) . ?
Cu1 N2 2.0811(19) . ?
N1 C18 1.334(3) . ?
N1 C10 1.375(3) . ?
N2 C28 1.333(3) . ?
N2 C20 1.376(3) . ?
N3 C2 1.324(3) . ?
N3 C31 1.416(3) . ?
N4 C4 1.328(3) . ?
N4 C41 1.422(3) . ?
C1 C2 1.515(3) . ?
C2 C3 1.405(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.515(3) . ?
C10 C11 1.407(3) . ?
C10 C15 1.413(3) . ?
C11 C12 1.369(3) . ?
C12 C13 1.405(3) . ?
C13 C14 1.362(3) . ?
C14 C15 1.411(3) . ?
C15 C16 1.409(3) . ?
C16 C17 1.355(3) . ?
C17 C18 1.413(3) . ?
C18 C28 1.469(3) . ?
C20 C21 1.404(3) . ?
C20 C25 1.412(3) . ?
C21 C22 1.369(3) . ?
C22 C23 1.403(3) . ?
C23 C24 1.364(3) . ?
C24 C25 1.410(3) . ?
C25 C26 1.410(3) . ?
C26 C27 1.357(3) . ?
C27 C28 1.412(3) . ?
C31 C36 1.379(3) . ?
C31 C32 1.390(3) . ?
C32 C33 1.390(4) . ?
C33 C34 1.368(4) . ?
C34 C35 1.373(4) . ?
C35 C36 1.383(3) . ?
C41 C42 1.387(3) . ?
C41 C46 1.388(3) . ?
C42 C43 1.385(4) . ?
C43 C44 1.378(4) . ?
C44 C45 1.381(4) . ?
C45 C46 1.385(3) . ?
Cu1A N3A 1.9513(18) . ?
Cu1A N4A 1.968(2) . ?
Cu1A N1A 2.0400(19) . ?
Cu1A N2A 2.0739(19) . ?
N1A C18A 1.328(3) . ?
N1A C10A 1.371(3) . ?
N2A C28A 1.333(3) . ?
N2A C20A 1.377(3) . ?
N3A C2A 1.333(3) . ?
N3A C31A 1.423(3) . ?
N4A C4A 1.318(3) . ?
N4A C41A 1.415(3) . ?
C1A C2A 1.515(3) . ?
C2A C3A 1.397(3) . ?
C3A C4A 1.402(3) . ?
C4A C5A 1.511(3) . ?
C10A C15A 1.413(3) . ?
C10A C11A 1.417(3) . ?
C11A C12A 1.361(3) . ?
C12A C13A 1.405(3) . ?
C13A C14A 1.361(3) . ?
C14A C15A 1.406(3) . ?
C15A C16A 1.415(3) . ?
C16A C17A 1.353(3) . ?
C17A C18A 1.418(3) . ?
C18A C28A 1.469(3) . ?
C20A C21A 1.410(3) . ?
C20A C25A 1.416(3) . ?
C21A C22A 1.365(3) . ?
C22A C23A 1.408(3) . ?
C23A C24A 1.362(3) . ?
C24A C25A 1.409(3) . ?
C25A C26A 1.406(3) . ?
C26A C27A 1.354(3) . ?
C27A C28A 1.417(3) . ?
C31A C36A 1.386(3) . ?
C31A C32A 1.386(3) . ?
C32A C33A 1.391(3) . ?
C33A C34A 1.377(4) . ?
C34A C35A 1.375(4) . ?
C35A C36A 1.391(3) . ?
C41A C42A 1.387(3) . ?
C41A C46A 1.389(3) . ?
C42A C43A 1.387(3) . ?
C43A C44A 1.377(4) . ?
C44A C45A 1.374(4) . ?
C45A C46A 1.390(3) . ?
