#------------------------------------------------------------------------------
#$Date: 2023-05-19 02:10:06 +0300 (Fri, 19 May 2023) $
#$Revision: 283882 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/30/7713096.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_7713096
loop_
_publ_author_name
'Gomes, Pedro T.'
'Cruz, Tiago Carpinteiro'
'Lopes, Patrícia S.'
'Lemos, Maria Amélia N. D. A.'
'Veiros, Luis F.'
_publ_section_title
;
 New copper(I) complexes of bulky 5-substituted-2-iminopyrrolyl ligands as
 catalysts for azide-alkyne cycloaddition
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00617D
_journal_year                    2023
_chemical_formula_moiety         'C64 H86 Cu2 N4'
_chemical_formula_sum            'C64 H86 Cu2 N4'
_chemical_formula_weight         1038.44
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-02-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.459(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.148(2)
_cell_length_b                   17.406(2)
_cell_length_c                   25.948(3)
_cell_measurement_reflns_used    1448
_cell_measurement_temperature    150
_cell_measurement_theta_max      18.82
_cell_measurement_theta_min      2.86
_cell_volume                     7464.7(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.988
_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  0.1528
_diffrn_reflns_av_unetI/netI     0.2361
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            47595
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_min         1.425
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_description       prism
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         14170
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.837
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2145
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6192
_reflns_number_total             14170
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00617d3.cif
_cod_data_source_block           1a
_cod_original_cell_volume        7464.7(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7713096
_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   0.889
_shelx_estimated_absorpt_t_max   0.971
_platon_squeeze_void_probe_radius 1.20
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.06117(4) 0.12456(4) 0.30285(3) 0.0187(2) Uani 1 1 d . . . . .
Cu2 Cu 0.19749(4) 0.10239(4) 0.28179(3) 0.0218(2) Uani 1 1 d . . . . .
N1 N 0.0891(3) 0.2225(2) 0.32765(17) 0.0187(11) Uani 1 1 d . . . . .
N2 N 0.2036(3) 0.2025(3) 0.2564(2) 0.0262(12) Uani 1 1 d . . . . .
N3 N 0.2021(3) 0.0009(2) 0.30287(18) 0.0171(11) Uani 1 1 d . . . . .
N4 N 0.0172(3) 0.0291(2) 0.27705(17) 0.0174(11) Uani 1 1 d . . . . .
C1 C 0.0046(3) 0.2247(3) 0.3948(2) 0.0200(14) Uani 1 1 d . . . . .
C2 C 0.1284(3) 0.2781(3) 0.3052(2) 0.0197(14) Uani 1 1 d . . . . .
C3 C 0.1152(4) 0.3509(3) 0.3249(3) 0.0297(16) Uani 1 1 d . . . . .
H3 H 0.133841 0.397608 0.315415 0.036 Uiso 1 1 calc R U . . .
C4 C 0.0700(4) 0.3405(3) 0.3605(3) 0.0294(15) Uani 1 1 d . . . . .
H4 H 0.052969 0.378539 0.380160 0.035 Uiso 1 1 calc R U . . .
C5 C 0.0541(3) 0.2608(3) 0.3616(2) 0.0202(14) Uani 1 1 d . . . . .
C6 C 0.1768(3) 0.2668(3) 0.2696(2) 0.0204(14) Uani 1 1 d . . . . .
H6 H 0.190935 0.310712 0.253722 0.025 Uiso 1 1 calc R U . . .
C7 C 0.0415(4) 0.1845(3) 0.4416(2) 0.0244(15) Uani 1 1 d . . . . .
C8 C -0.0050(3) 0.1641(3) 0.4752(2) 0.0253(15) Uani 1 1 d . . . . .
H8 H 0.019805 0.137656 0.506397 0.030 Uiso 1 1 calc R U . . .
C9 C -0.0863(3) 0.1805(3) 0.4653(2) 0.0237(14) Uani 1 1 d . . . . .
C10 C -0.1227(4) 0.2169(3) 0.4175(2) 0.0279(15) Uani 1 1 d . . . . .
H10 H -0.177910 0.227138 0.409285 0.033 Uiso 1 1 calc R U . . .
C11 C -0.0798(3) 0.2385(3) 0.3813(2) 0.0210(14) Uani 1 1 d . . . . .
C12 C -0.1232(4) 0.2757(3) 0.3287(2) 0.0283(15) Uani 1 1 d . . . . .
H12 H -0.083979 0.282369 0.307577 0.034 Uiso 1 1 calc R U . . .
C13 C -0.1556(4) 0.3550(3) 0.3376(3) 0.0425(19) Uani 1 1 d . . . . .
H13A H -0.193405 0.349989 0.358875 0.064 Uiso 1 1 calc R U . . .
H13B H -0.182326 0.377547 0.303742 0.064 Uiso 1 1 calc R U . . .
H13C H -0.111541 0.387349 0.355886 0.064 Uiso 1 1 calc R U . . .
C14 C -0.1917(4) 0.2234(4) 0.2968(2) 0.0362(17) Uani 1 1 d . . . . .
H14A H -0.170286 0.173362 0.293070 0.054 Uiso 1 1 calc R U . . .
H14B H -0.214521 0.245130 0.262071 0.054 Uiso 1 1 calc R U . . .
H14C H -0.232844 0.219151 0.315502 0.054 Uiso 1 1 calc R U . . .
C15 C -0.1335(4) 0.1594(4) 0.5062(3) 0.0365(17) Uani 1 1 d . . . . .
H15 H -0.099853 0.122817 0.531286 0.044 Uiso 1 1 calc R U . . .
C16 C -0.1441(5) 0.2287(4) 0.5386(3) 0.063(2) Uani 1 1 d . . . . .
H16A H -0.174641 0.267243 0.515196 0.095 Uiso 1 1 calc R U . . .
H16B H -0.092022 0.249037 0.556798 0.095 Uiso 1 1 calc R U . . .
H16C H -0.172524 0.214079 0.564318 0.095 Uiso 1 1 calc R U . . .
C17 C -0.2127(4) 0.1205(4) 0.4826(3) 0.0436(18) Uani 1 1 d . . . . .
H17A H -0.235533 0.103981 0.510739 0.065 Uiso 1 1 calc R U . . .
H17B H -0.204466 0.076808 0.462116 0.065 Uiso 1 1 calc R U . . .
H17C H -0.249098 0.155859 0.459724 0.065 Uiso 1 1 calc R U . . .
C18 C 0.1308(3) 0.1604(3) 0.4548(2) 0.0258(15) Uani 1 1 d . . . . .
H18 H 0.154748 0.184887 0.428611 0.031 Uiso 1 1 calc R U . . .
C19 C 0.1784(4) 0.1865(4) 0.5099(2) 0.0414(19) Uani 1 1 d . . . . .
H19A H 0.177548 0.241536 0.511730 0.062 Uiso 1 1 calc R U . . .
H19B H 0.233329 0.169061 0.516646 0.062 Uiso 1 1 calc R U . . .
H19C H 0.154532 0.165292 0.536301 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1351(4) 0.0731(4) 0.4477(3) 0.0440(19) Uani 1 1 d . . . . .
H20A H 0.102641 0.047909 0.467581 0.066 Uiso 1 1 calc R U . . .
H20B H 0.190219 0.056335 0.460506 0.066 Uiso 1 1 calc R U . . .
H20C H 0.115118 0.060348 0.410472 0.066 Uiso 1 1 calc R U . . .
C21 C 0.2536(4) 0.2086(3) 0.2194(3) 0.0266(15) Uani 1 1 d . U . . .
C22 C 0.3317(4) 0.2393(3) 0.2374(3) 0.0322(16) Uani 1 1 d . . . . .
C23 C 0.3792(4) 0.2451(4) 0.2010(3) 0.0405(18) Uani 1 1 d . . . . .
H23 H 0.431242 0.264990 0.212472 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3502(4) 0.2220(4) 0.1492(3) 0.047(2) Uani 1 1 d . . . . .
H24 H 0.381812 0.227638 0.125391 0.057 Uiso 1 1 calc R U . . .
C25 C 0.2717(4) 0.1893(4) 0.1316(3) 0.0445(19) Uani 1 1 d . . . . .
H25 H 0.252806 0.172217 0.096513 0.053 Uiso 1 1 calc R U . . .
C26 C 0.2228(4) 0.1825(3) 0.1667(3) 0.0341(16) Uani 1 1 d . . . . .
C27 C 0.1404(4) 0.1467(3) 0.1483(3) 0.0331(16) Uani 1 1 d . . . . .
H27 H 0.109711 0.160803 0.173819 0.040 Uiso 1 1 calc R U . . .
C28 C 0.0933(4) 0.1751(4) 0.0926(3) 0.0437(19) Uani 1 1 d . . . . .
H28A H 0.088950 0.230035 0.092999 0.065 Uiso 1 1 calc R U . . .
H28B H 0.040081 0.152860 0.083334 0.065 Uiso 1 1 calc R U . . .
H28C H 0.121282 0.159994 0.066780 0.065 Uiso 1 1 calc R U . . .
C29 C 0.1451(4) 0.0589(4) 0.1466(3) 0.0453(19) Uani 1 1 d . . . . .
H29A H 0.177988 0.043948 0.123627 0.068 Uiso 1 1 calc R U . . .
H29B H 0.091630 0.038216 0.133106 0.068 Uiso 1 1 calc R U . . .
H29C H 0.168532 0.039622 0.182006 0.068 Uiso 1 1 calc R U . . .
C30 C 0.3699(4) 0.2644(4) 0.2952(3) 0.0379(18) Uani 1 1 d . . . . .
H30 H 0.332156 0.249385 0.315856 0.045 Uiso 1 1 calc R U . . .
C31 C 0.3813(4) 0.3504(4) 0.3018(3) 0.055(2) Uani 1 1 d . . . . .
H31A H 0.405542 0.362207 0.338726 0.083 Uiso 1 1 calc R U . . .
H31B H 0.329626 0.375385 0.290228 0.083 Uiso 1 1 calc R U . . .
H31C H 0.415771 0.368102 0.280594 0.083 Uiso 1 1 calc R U . . .
C32 C 0.4499(4) 0.2223(4) 0.3203(3) 0.049(2) Uani 1 1 d . . . . .
H32A H 0.489486 0.236812 0.301961 0.073 Uiso 1 1 calc R U . . .
H32B H 0.441156 0.167814 0.317116 0.073 Uiso 1 1 calc R U . . .
H32C H 0.469030 0.235919 0.357349 0.073 Uiso 1 1 calc R U . . .
C33 C 0.3543(3) -0.0099(3) 0.3309(2) 0.0209(14) Uani 1 1 d . . . . .
C34 C 0.1378(3) -0.0511(3) 0.2954(2) 0.0206(14) Uani 1 1 d . . . . .
C35 C 0.1696(4) -0.1260(3) 0.3084(2) 0.0264(15) Uani 1 1 d . U . . .
H35 H 0.140076 -0.171218 0.306656 0.032 Uiso 1 1 calc R U . . .
C36 C 0.2529(4) -0.1187(3) 0.3241(3) 0.0308(16) Uani 1 1 d . . . . .
H36 H 0.290117 -0.158243 0.335144 0.037 Uiso 1 1 calc R U . . .
C37 C 0.2708(3) -0.0415(3) 0.3203(2) 0.0209(14) Uani 1 1 d . . . . .
C38 C 0.0557(3) -0.0367(3) 0.2804(2) 0.0224(14) Uani 1 1 d . . . . .
H38 H 0.022914 -0.079838 0.271369 0.027 Uiso 1 1 calc R U . . .
C39 C 0.3984(4) -0.0229(3) 0.2940(2) 0.0256(15) Uani 1 1 d . . . . .
C40 C 0.4823(4) -0.0077(3) 0.3085(2) 0.0275(15) Uani 1 1 d . . . . .
H40 H 0.512320 -0.017132 0.284159 0.033 Uiso 1 1 calc R U . . .
C41 C 0.5203(3) 0.0211(3) 0.3586(3) 0.0290(16) Uani 1 1 d . . . . .
C42 C 0.4746(3) 0.0380(3) 0.3927(2) 0.0249(15) Uani 1 1 d . . . . .
H42 H 0.499725 0.059889 0.425617 0.030 Uiso 1 1 calc R U . . .
C43 C 0.3919(3) 0.0238(3) 0.3802(2) 0.0230(14) Uani 1 1 d . . . . .
C44 C 0.3427(4) 0.0464(3) 0.4185(2) 0.0271(15) Uani 1 1 d . . . . .
H44 H 0.288701 0.024118 0.404685 0.033 Uiso 1 1 calc R U . . .
C45 C 0.3781(4) 0.0134(5) 0.4746(3) 0.050(2) Uani 1 1 d . . . . .
H45A H 0.429545 0.036988 0.490471 0.074 Uiso 1 1 calc R U . . .
H45B H 0.385108 -0.041050 0.472223 0.074 Uiso 1 1 calc R U . . .
H45C H 0.341876 0.023712 0.496302 0.074 Uiso 1 1 calc R U . . .
C46 C 0.3321(4) 0.1336(4) 0.4203(3) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.384235 0.157643 0.431790 0.074 Uiso 1 1 calc R U . . .
H46B H 0.300983 0.145842 0.444974 0.074 Uiso 1 1 calc R U . . .
H46C H 0.304393 0.151924 0.385335 0.074 Uiso 1 1 calc R U . . .
C47 C 0.3604(4) -0.0516(4) 0.2372(3) 0.0410(18) Uani 1 1 d . . . . .
H47 H 0.301777 -0.052910 0.232483 0.049 Uiso 1 1 calc R U . . .
C48 C 0.3868(4) -0.1352(4) 0.2294(3) 0.059(2) Uani 1 1 d . . . . .
H48A H 0.444629 -0.137244 0.236279 0.089 Uiso 1 1 calc R U . . .
H48B H 0.362254 -0.151305 0.193340 0.089 Uiso 1 1 calc R U . . .
H48C H 0.369902 -0.168694 0.253766 0.089 Uiso 1 1 calc R U . . .
C49 C 0.3755(5) 0.0036(5) 0.1940(3) 0.062(2) Uani 1 1 d . . . . .
H49A H 0.361629 0.055069 0.201584 0.092 Uiso 1 1 calc R U . . .
H49B H 0.342680 -0.011667 0.159512 0.092 Uiso 1 1 calc R U . . .
H49C H 0.431547 0.001687 0.194292 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6124(4) 0.0312(4) 0.3754(3) 0.0335(16) Uani 1 1 d . . . . .
H50 H 0.627216 0.053600 0.411342 0.040 Uiso 1 1 calc R U . . .
C51 C 0.6436(4) 0.0846(4) 0.3389(3) 0.0444(19) Uani 1 1 d . . . . .
H51A H 0.630551 0.063650 0.303432 0.067 Uiso 1 1 calc R U . . .
H51B H 0.701267 0.089684 0.352169 0.067 Uiso 1 1 calc R U . . .
H51C H 0.618793 0.134162 0.338194 0.067 Uiso 1 1 calc R U . . .
C52 C 0.6540(4) -0.0471(4) 0.3787(3) 0.049(2) Uani 1 1 d . . . . .
H52A H 0.641427 -0.070010 0.343761 0.073 Uiso 1 1 calc R U . . .
H52B H 0.635271 -0.079897 0.402600 0.073 Uiso 1 1 calc R U . . .
H52C H 0.711514 -0.040493 0.391676 0.073 Uiso 1 1 calc R U . . .
C53 C -0.0702(3) 0.0261(3) 0.2622(2) 0.0157(13) Uani 1 1 d . U . . .
C54 C -0.1083(3) -0.0093(3) 0.2970(2) 0.0197(14) Uani 1 1 d . U . . .
C55 C -0.1937(4) -0.0117(3) 0.2814(2) 0.0270(15) Uani 1 1 d . . . . .
H55 H -0.221049 -0.035140 0.303694 0.032 Uiso 1 1 calc R U . . .
C56 C -0.2374(3) 0.0203(3) 0.2334(2) 0.0277(15) Uani 1 1 d . . . . .
H56 H -0.293622 0.018414 0.223583 0.033 Uiso 1 1 calc R U . . .
C57 C -0.1968(3) 0.0551(3) 0.2002(2) 0.0220(14) Uani 1 1 d . . . . .
H57 H -0.226257 0.076944 0.168191 0.026 Uiso 1 1 calc R U . . .
C58 C -0.1135(3) 0.0580(3) 0.2135(2) 0.0216(14) Uani 1 1 d . . . . .
C59 C -0.0710(3) 0.0956(3) 0.1761(2) 0.0251(15) Uani 1 1 d . . . . .
H59 H -0.013814 0.080641 0.187390 0.030 Uiso 1 1 calc R U . . .
C60 C -0.1053(4) 0.0703(4) 0.1182(3) 0.0423(18) Uani 1 1 d . . . . .
H60A H -0.097282 0.016018 0.115380 0.063 Uiso 1 1 calc R U . . .
H60B H -0.077996 0.097275 0.095796 0.063 Uiso 1 1 calc R U . . .
H60C H -0.162053 0.081664 0.106948 0.063 Uiso 1 1 calc R U . . .
C61 C -0.0756(4) 0.1836(3) 0.1796(3) 0.0384(18) Uani 1 1 d . . . . .
H61A H -0.130596 0.199989 0.165326 0.058 Uiso 1 1 calc R U . . .
H61B H -0.042226 0.206519 0.159385 0.058 Uiso 1 1 calc R U . . .
H61C H -0.056848 0.199359 0.216309 0.058 Uiso 1 1 calc R U . . .
C62 C -0.0641(4) -0.0403(3) 0.3516(2) 0.0235(14) Uani 1 1 d . . . . .
H62 H -0.006318 -0.029687 0.357157 0.028 Uiso 1 1 calc R U . . .
C63 C -0.0743(4) -0.1263(3) 0.3545(3) 0.0396(18) Uani 1 1 d . . . . .
H63A H -0.130469 -0.138329 0.349371 0.059 Uiso 1 1 calc R U . . .
H63B H -0.043818 -0.144668 0.388838 0.059 Uiso 1 1 calc R U . . .
H63C H -0.055005 -0.150640 0.327007 0.059 Uiso 1 1 calc R U . . .
C64 C -0.0913(4) 0.0003(4) 0.3955(2) 0.0376(17) Uani 1 1 d . . . . .
H64A H -0.087293 0.054841 0.391434 0.056 Uiso 1 1 calc R U . . .
H64B H -0.057341 -0.015054 0.429692 0.056 Uiso 1 1 calc R U . . .
H64C H -0.146358 -0.013263 0.393182 0.056 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
N1 Cu1 N4 171.6(2) . . ?
N1 Cu1 Cu2 92.66(15) . . ?
N4 Cu1 Cu2 95.36(14) . . ?
N3 Cu2 N2 172.6(2) . . ?
N3 Cu2 Cu1 92.90(14) . . ?
N2 Cu2 Cu1 94.27(16) . . ?
C5 N1 C2 106.1(4) . . ?
C5 N1 Cu1 124.0(4) . . ?
C2 N1 Cu1 127.4(4) . . ?
C6 N2 C21 115.2(5) . . ?
C6 N2 Cu2 131.0(4) . . ?
C21 N2 Cu2 113.5(4) . . ?
C37 N3 C34 105.9(4) . . ?
C37 N3 Cu2 125.7(4) . . ?
C34 N3 Cu2 127.5(3) . . ?
C38 N4 C53 116.9(4) . . ?
C38 N4 Cu1 127.0(4) . . ?
C53 N4 Cu1 114.7(3) . . ?
C7 C1 C11 119.8(6) . . ?
C7 C1 C5 120.9(5) . . ?
C11 C1 C5 119.0(5) . . ?
N1 C2 C3 109.4(5) . . ?
N1 C2 C6 127.7(5) . . ?
C3 C2 C6 122.9(5) . . ?
C4 C3 C2 107.5(5) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 107.0(5) . . ?
C3 C4 H4 126.5 . . ?
C5 C4 H4 126.5 . . ?
N1 C5 C4 110.1(5) . . ?
N1 C5 C1 125.6(5) . . ?
C4 C5 C1 124.4(5) . . ?
N2 C6 C2 127.4(5) . . ?
N2 C6 H6 116.3 . . ?
C2 C6 H6 116.3 . . ?
C8 C7 C1 118.3(5) . . ?
C8 C7 C18 120.0(5) . . ?
C1 C7 C18 121.7(6) . . ?
C7 C8 C9 123.8(6) . . ?
C7 C8 H8 118.1 . . ?
C9 C8 H8 118.1 . . ?
C10 C9 C8 117.1(6) . . ?
C10 C9 C15 122.1(5) . . ?
C8 C9 C15 120.8(5) . . ?
C9 C10 C11 122.3(6) . . ?
C9 C10 H10 118.9 . . ?
C11 C10 H10 118.9 . . ?
C10 C11 C1 118.5(5) . . ?
C10 C11 C12 120.2(5) . . ?
C1 C11 C12 121.3(5) . . ?
C11 C12 C13 111.1(5) . . ?
C11 C12 C14 110.6(5) . . ?
C13 C12 C14 111.0(5) . . ?
C11 C12 H12 108.0 . . ?
C13 C12 H12 108.0 . . ?
C14 C12 H12 108.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 111.0(6) . . ?
C17 C15 C9 114.3(5) . . ?
C16 C15 C9 110.8(6) . . ?
C17 C15 H15 106.7 . . ?
C16 C15 H15 106.7 . . ?
C9 C15 H15 106.7 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C7 112.6(5) . . ?
C19 C18 C20 112.2(5) . . ?
C7 C18 C20 108.7(5) . . ?
C19 C18 H18 107.7 . . ?
C7 C18 H18 107.7 . . ?
C20 C18 H18 107.7 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 121.8(6) . . ?
C22 C21 N2 119.2(6) . . ?
C26 C21 N2 119.0(5) . . ?
C21 C22 C23 118.5(6) . . ?
C21 C22 C30 123.8(6) . . ?
C23 C22 C30 117.7(6) . . ?
C24 C23 C22 121.1(6) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 120.0(7) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.4(7) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C25 C26 C21 118.1(6) . . ?
C25 C26 C27 120.4(6) . . ?
C21 C26 C27 121.4(6) . . ?
C26 C27 C28 112.3(5) . . ?
C26 C27 C29 111.8(5) . . ?
C28 C27 C29 108.1(5) . . ?
C26 C27 H27 108.1 . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 C32 110.5(5) . . ?
C31 C30 C22 113.7(6) . . ?
C32 C30 C22 112.2(6) . . ?
C31 C30 H30 106.6 . . ?
C32 C30 H30 106.6 . . ?
C22 C30 H30 106.6 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C39 C33 C43 119.8(5) . . ?
C39 C33 C37 119.0(5) . . ?
C43 C33 C37 120.7(5) . . ?
C38 C34 N3 128.9(5) . . ?
C38 C34 C35 122.1(5) . . ?
N3 C34 C35 108.9(5) . . ?
C36 C35 C34 106.6(5) . . ?
C36 C35 H35 126.7 . . ?
C34 C35 H35 126.7 . . ?
C35 C36 C37 107.3(5) . . ?
C35 C36 H36 126.3 . . ?
C37 C36 H36 126.3 . . ?
N3 C37 C36 111.2(5) . . ?
N3 C37 C33 124.4(5) . . ?
C36 C37 C33 124.3(5) . . ?
N4 C38 C34 129.4(5) . . ?
N4 C38 H38 115.3 . . ?
C34 C38 H38 115.3 . . ?
C33 C39 C40 119.3(5) . . ?
C33 C39 C47 123.3(5) . . ?
C40 C39 C47 117.5(6) . . ?
C41 C40 C39 120.7(6) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C40 118.7(5) . . ?
C42 C41 C50 121.2(6) . . ?
C40 C41 C50 120.0(6) . . ?
C41 C42 C43 122.6(6) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C33 118.7(6) . . ?
C42 C43 C44 120.8(5) . . ?
C33 C43 C44 120.4(5) . . ?
C43 C44 C45 112.1(5) . . ?
C43 C44 C46 111.7(5) . . ?
C45 C44 C46 111.2(6) . . ?
C43 C44 H44 107.2 . . ?
C45 C44 H44 107.2 . . ?
C46 C44 H44 107.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C39 C47 C49 112.5(6) . . ?
C39 C47 C48 111.6(5) . . ?
C49 C47 C48 112.1(7) . . ?
C39 C47 H47 106.7 . . ?
C49 C47 H47 106.7 . . ?
C48 C47 H47 106.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C51 C50 C52 110.0(6) . . ?
C51 C50 C41 113.6(5) . . ?
C52 C50 C41 110.1(5) . . ?
C51 C50 H50 107.6 . . ?
C52 C50 H50 107.6 . . ?
C41 C50 H50 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C58 C53 C54 122.4(5) . . ?
C58 C53 N4 119.3(5) . . ?
C54 C53 N4 118.4(5) . . ?
C53 C54 C55 117.2(5) . . ?
C53 C54 C62 124.1(5) . . ?
C55 C54 C62 118.6(5) . . ?
C56 C55 C54 121.0(6) . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C57 C56 C55 119.6(5) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C58 C57 C56 121.4(5) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C57 C58 C53 118.5(6) . . ?
C57 C58 C59 120.1(5) . . ?
C53 C58 C59 121.5(5) . . ?
C58 C59 C60 112.5(5) . . ?
C58 C59 C61 110.6(5) . . ?
C60 C59 C61 109.4(5) . . ?
C58 C59 H59 108.0 . . ?
C60 C59 H59 108.0 . . ?
C61 C59 H59 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 C54 111.2(5) . . ?
C63 C62 C64 111.2(5) . . ?
C54 C62 C64 111.1(5) . . ?
C63 C62 H62 107.7 . . ?
C54 C62 H62 107.7 . . ?
C64 C62 H62 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
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 N1 1.841(4) . ?
Cu1 N4 1.873(4) . ?
Cu1 Cu2 2.5677(11) . ?
Cu2 N3 1.844(4) . ?
Cu2 N2 1.876(5) . ?
N1 C5 1.365(7) . ?
N1 C2 1.392(7) . ?
N2 C6 1.290(7) . ?
N2 C21 1.453(8) . ?
N3 C37 1.361(7) . ?
N3 C34 1.400(7) . ?
N4 C38 1.314(7) . ?
N4 C53 1.446(7) . ?
C1 C7 1.397(8) . ?
C1 C11 1.415(8) . ?
C1 C5 1.499(8) . ?
C2 C3 1.407(8) . ?
C2 C6 1.412(8) . ?
C3 C4 1.366(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.417(8) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.378(8) . ?
C7 C18 1.534(8) . ?
C8 C9 1.377(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.384(8) . ?
C9 C15 1.542(9) . ?
C10 C11 1.391(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.515(8) . ?
C12 C13 1.530(8) . ?
C12 C14 1.540(8) . ?
C12 H12 0.9800 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 C17 1.496(8) . ?
C15 C16 1.509(9) . ?
C15 H15 0.9800 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.515(8) . ?
C18 C20 1.536(8) . ?
C18 H18 0.9800 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.401(8) . ?
C21 C26 1.404(9) . ?
C22 C23 1.404(9) . ?
C22 C30 1.533(9) . ?
C23 C24 1.364(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.419(10) . ?
C24 H24 0.9300 . ?
C25 C26 1.398(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.501(9) . ?
C27 C28 1.537(9) . ?
C27 C29 1.531(8) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.512(9) . ?
C30 C32 1.538(8) . ?
C30 H30 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C39 1.388(8) . ?
C33 C43 1.399(8) . ?
C33 C37 1.490(8) . ?
C34 C38 1.380(7) . ?
C34 C35 1.418(7) . ?
C35 C36 1.384(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(8) . ?
C36 H36 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.412(8) . ?
C39 C47 1.527(8) . ?
C40 C41 1.383(8) . ?
C40 H40 0.9300 . ?
C41 C42 1.360(8) . ?
C41 C50 1.532(8) . ?
C42 C43 1.390(8) . ?
C42 H42 0.9300 . ?
C43 C44 1.516(8) . ?
C44 C45 1.532(8) . ?
C44 C46 1.530(9) . ?
C44 H44 0.9800 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C49 1.549(10) . ?
C47 C48 1.553(9) . ?
C47 H47 0.9800 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 C51 1.523(9) . ?
C50 C52 1.530(9) . ?
C50 H50 0.9800 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C58 1.398(7) . ?
C53 C54 1.392(8) . ?
C54 C55 1.411(8) . ?
C54 C62 1.517(8) . ?
C55 C56 1.389(8) . ?
C55 H55 0.9300 . ?
C56 C57 1.384(8) . ?
C56 H56 0.9300 . ?
C57 C58 1.378(8) . ?
C57 H57 0.9300 . ?
C58 C59 1.508(8) . ?
C59 C60 1.526(8) . ?
C59 C61 1.539(8) . ?
C59 H59 0.9800 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.513(8) . ?
C62 C64 1.514(8) . ?
C62 H62 0.9800 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
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
Cu2 Cu1 N1 C5 -157.9(4) . . . . ?
Cu2 Cu1 N1 C2 42.8(4) . . . . ?
Cu1 Cu2 N2 C6 31.1(5) . . . . ?
Cu1 Cu2 N2 C21 -155.4(4) . . . . ?
Cu1 Cu2 N3 C37 -155.4(4) . . . . ?
Cu1 Cu2 N3 C34 37.0(5) . . . . ?
Cu2 Cu1 N4 C38 36.0(5) . . . . ?
Cu2 Cu1 N4 C53 -157.6(4) . . . . ?
C5 N1 C2 C3 -1.5(6) . . . . ?
Cu1 N1 C2 C3 160.8(4) . . . . ?
C5 N1 C2 C6 176.7(5) . . . . ?
Cu1 N1 C2 C6 -21.0(8) . . . . ?
N1 C2 C3 C4 1.7(6) . . . . ?
C6 C2 C3 C4 -176.5(5) . . . . ?
C2 C3 C4 C5 -1.2(6) . . . . ?
C2 N1 C5 C4 0.7(6) . . . . ?
Cu1 N1 C5 C4 -162.4(4) . . . . ?
C2 N1 C5 C1 179.7(5) . . . . ?
Cu1 N1 C5 C1 16.6(7) . . . . ?
C3 C4 C5 N1 0.4(6) . . . . ?
C3 C4 C5 C1 -178.7(5) . . . . ?
C7 C1 C5 N1 76.9(7) . . . . ?
C11 C1 C5 N1 -109.6(6) . . . . ?
C7 C1 C5 C4 -104.2(7) . . . . ?
C11 C1 C5 C4 69.3(7) . . . . ?
C21 N2 C6 C2 -178.8(5) . . . . ?
Cu2 N2 C6 C2 -5.4(9) . . . . ?
N1 C2 C6 N2 -10.6(9) . . . . ?
C3 C2 C6 N2 167.3(5) . . . . ?
C11 C1 C7 C8 -4.4(8) . . . . ?
C5 C1 C7 C8 169.0(5) . . . . ?
C11 C1 C7 C18 173.2(5) . . . . ?
C5 C1 C7 C18 -13.4(8) . . . . ?
C1 C7 C8 C9 0.4(9) . . . . ?
C18 C7 C8 C9 -177.2(5) . . . . ?
C7 C8 C9 C10 2.8(9) . . . . ?
C7 C8 C9 C15 -176.9(6) . . . . ?
C8 C9 C10 C11 -2.1(8) . . . . ?
C15 C9 C10 C11 177.6(5) . . . . ?
C9 C10 C11 C1 -1.8(8) . . . . ?
C9 C10 C11 C12 177.9(5) . . . . ?
C7 C1 C11 C10 5.1(8) . . . . ?
C5 C1 C11 C10 -168.5(5) . . . . ?
C7 C1 C11 C12 -174.6(5) . . . . ?
C5 C1 C11 C12 11.9(7) . . . . ?
C10 C11 C12 C13 66.8(7) . . . . ?
C1 C11 C12 C13 -113.6(6) . . . . ?
C10 C11 C12 C14 -57.0(7) . . . . ?
C1 C11 C12 C14 122.7(6) . . . . ?
C10 C9 C15 C17 47.2(8) . . . . ?
C8 C9 C15 C17 -133.1(6) . . . . ?
C10 C9 C15 C16 -79.2(7) . . . . ?
C8 C9 C15 C16 100.5(7) . . . . ?
C8 C7 C18 C19 -55.3(7) . . . . ?
C1 C7 C18 C19 127.1(6) . . . . ?
C8 C7 C18 C20 69.7(7) . . . . ?
C1 C7 C18 C20 -107.9(6) . . . . ?
C6 N2 C21 C22 71.5(7) . . . . ?
Cu2 N2 C21 C22 -103.0(5) . . . . ?
C6 N2 C21 C26 -109.4(6) . . . . ?
Cu2 N2 C21 C26 76.0(6) . . . . ?
C26 C21 C22 C23 1.2(9) . . . . ?
N2 C21 C22 C23 -179.7(5) . . . . ?
C26 C21 C22 C30 -176.5(6) . . . . ?
N2 C21 C22 C30 2.5(8) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C30 C22 C23 C24 178.3(6) . . . . ?
C22 C23 C24 C25 -1.9(10) . . . . ?
C23 C24 C25 C26 1.9(10) . . . . ?
C24 C25 C26 C21 -0.3(9) . . . . ?
C24 C25 C26 C27 -178.9(6) . . . . ?
C22 C21 C26 C25 -1.2(9) . . . . ?
N2 C21 C26 C25 179.7(5) . . . . ?
C22 C21 C26 C27 177.4(5) . . . . ?
N2 C21 C26 C27 -1.7(8) . . . . ?
C25 C26 C27 C28 -44.0(8) . . . . ?
C21 C26 C27 C28 137.4(6) . . . . ?
C25 C26 C27 C29 77.8(8) . . . . ?
C21 C26 C27 C29 -100.8(7) . . . . ?
C21 C22 C30 C31 -111.1(7) . . . . ?
C23 C22 C30 C31 71.2(8) . . . . ?
C21 C22 C30 C32 122.6(6) . . . . ?
C23 C22 C30 C32 -55.2(8) . . . . ?
C37 N3 C34 C38 176.9(6) . . . . ?
Cu2 N3 C34 C38 -13.6(9) . . . . ?
C37 N3 C34 C35 -0.5(6) . . . . ?
Cu2 N3 C34 C35 169.0(4) . . . . ?
C38 C34 C35 C36 -177.0(6) . . . . ?
N3 C34 C35 C36 0.6(7) . . . . ?
C34 C35 C36 C37 -0.4(7) . . . . ?
C34 N3 C37 C36 0.2(7) . . . . ?
Cu2 N3 C37 C36 -169.6(4) . . . . ?
C34 N3 C37 C33 177.0(5) . . . . ?
Cu2 N3 C37 C33 7.3(8) . . . . ?
C35 C36 C37 N3 0.2(7) . . . . ?
C35 C36 C37 C33 -176.7(6) . . . . ?
C39 C33 C37 N3 -103.4(7) . . . . ?
C43 C33 C37 N3 84.8(7) . . . . ?
C39 C33 C37 C36 73.0(8) . . . . ?
C43 C33 C37 C36 -98.8(7) . . . . ?
C53 N4 C38 C34 -177.4(6) . . . . ?
Cu1 N4 C38 C34 -11.3(10) . . . . ?
N3 C34 C38 N4 -11.3(11) . . . . ?
C35 C34 C38 N4 165.7(6) . . . . ?
C43 C33 C39 C40 5.2(8) . . . . ?
C37 C33 C39 C40 -166.7(5) . . . . ?
C43 C33 C39 C47 -173.6(5) . . . . ?
C37 C33 C39 C47 14.6(8) . . . . ?
C33 C39 C40 C41 -1.1(8) . . . . ?
C47 C39 C40 C41 177.7(6) . . . . ?
C39 C40 C41 C42 -3.1(9) . . . . ?
C39 C40 C41 C50 175.1(5) . . . . ?
C40 C41 C42 C43 3.4(9) . . . . ?
C50 C41 C42 C43 -174.8(5) . . . . ?
C41 C42 C43 C33 0.6(9) . . . . ?
C41 C42 C43 C44 -177.6(5) . . . . ?
C39 C33 C43 C42 -4.9(8) . . . . ?
C37 C33 C43 C42 166.8(5) . . . . ?
C39 C33 C43 C44 173.2(5) . . . . ?
C37 C33 C43 C44 -15.0(8) . . . . ?
C42 C43 C44 C45 -53.9(7) . . . . ?
C33 C43 C44 C45 128.0(6) . . . . ?
C42 C43 C44 C46 71.7(7) . . . . ?
C33 C43 C44 C46 -106.4(6) . . . . ?
C33 C39 C47 C49 122.4(7) . . . . ?
C40 C39 C47 C49 -56.3(8) . . . . ?
C33 C39 C47 C48 -110.5(7) . . . . ?
C40 C39 C47 C48 70.7(7) . . . . ?
C42 C41 C50 C51 -122.7(7) . . . . ?
C40 C41 C50 C51 59.1(8) . . . . ?
C42 C41 C50 C52 113.4(7) . . . . ?
C40 C41 C50 C52 -64.8(8) . . . . ?
C38 N4 C53 C58 -114.4(6) . . . . ?
Cu1 N4 C53 C58 77.7(5) . . . . ?
C38 N4 C53 C54 65.1(7) . . . . ?
Cu1 N4 C53 C54 -102.7(5) . . . . ?
C58 C53 C54 C55 -0.3(8) . . . . ?
N4 C53 C54 C55 -179.8(4) . . . . ?
C58 C53 C54 C62 -176.0(5) . . . . ?
N4 C53 C54 C62 4.4(8) . . . . ?
C53 C54 C55 C56 -0.2(8) . . . . ?
C62 C54 C55 C56 175.7(5) . . . . ?
C54 C55 C56 C57 0.1(9) . . . . ?
C55 C56 C57 C58 0.6(9) . . . . ?
C56 C57 C58 C53 -1.1(8) . . . . ?
C56 C57 C58 C59 179.3(5) . . . . ?
C54 C53 C58 C57 0.9(8) . . . . ?
N4 C53 C58 C57 -179.5(5) . . . . ?
C54 C53 C58 C59 -179.5(5) . . . . ?
N4 C53 C58 C59 0.1(8) . . . . ?
C57 C58 C59 C60 -46.4(7) . . . . ?
C53 C58 C59 C60 134.0(6) . . . . ?
C57 C58 C59 C61 76.3(6) . . . . ?
C53 C58 C59 C61 -103.2(6) . . . . ?
C53 C54 C62 C63 -116.8(6) . . . . ?
C55 C54 C62 C63 67.5(7) . . . . ?
C53 C54 C62 C64 118.7(6) . . . . ?
C55 C54 C62 C64 -56.9(7) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.036 0.000 0.000 1131 412 ' '
2 -0.024 0.500 0.500 1131 412 ' '
