# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1a
_database_code_depnum_ccdc_archive 'CCDC 2243570'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_1a                  
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied.
;
# Added during the CSD deposition process: Tuesday 21 February 2023 09:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C64 H86 Cu2 N4'
_chemical_formula_sum            'C64 H86 Cu2 N4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150
_chemical_formula_weight         1038.44

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?

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'

_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.
;

_cell_length_a                   17.148(2)
_cell_length_b                   17.406(2)
_cell_length_c                   25.948(3)
_cell_angle_alpha                90
_cell_angle_beta                 105.459(6)
_cell_angle_gamma                90
_cell_volume                     7464.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    150
_cell_measurement_reflns_used    1448
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      18.82
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.924
_exptl_crystal_F_000             2224
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.602
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47595
_diffrn_reflns_av_unetI/netI     0.2361
_diffrn_reflns_av_R_equivalents  0.1528
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.425
_diffrn_reflns_theta_max         25.798
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14170
_reflns_number_gt                6192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP

_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1064P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14170
_refine_ls_number_parameters     651
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.1727
_refine_ls_R_factor_gt           0.0772
_refine_ls_wR_factor_ref         0.2145
_refine_ls_wR_factor_gt          0.1797
_refine_ls_goodness_of_fit_ref   0.837
_refine_ls_restrained_S_all      0.837
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001

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 . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?

_refine_diff_density_max         0.531
_refine_diff_density_min         -0.525
_refine_diff_density_rms         0.094


# SQUEEZE RESULTS (Version =  90518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1c
_database_code_depnum_ccdc_archive 'CCDC 2243571'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT780_1c                  
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !
RESPONSE: The structure is generated by a -x, -y, -z symmetry operation of the ?[Cu{\kN-5-[3,5-(CF3)2C6H3]-NC4H2-2-C(H)=N(2,6-iPr2C6H3)}]? fragment, with an inversion center at [0, 0, 0].
;
# Added during the CSD deposition process: Tuesday 21 February 2023 09:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H23 Cu F6 N2'
_chemical_formula_sum            'C25 H23 Cu F6 N2'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150
_chemical_formula_weight         528.99

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_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.
;

_cell_length_a                   18.8775(7)
_cell_length_b                   16.6289(6)
_cell_length_c                   16.1945(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.6830(10)
_cell_angle_gamma                90
_cell_volume                     4815.8(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    150
_cell_measurement_reflns_used    7894
_cell_measurement_theta_min      2.81
_cell_measurement_theta_max      29.36
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_F_000             2160
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    0.968
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33648
_diffrn_reflns_av_unetI/netI     0.0533
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.450
_diffrn_reflns_theta_max         30.355
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7210
_reflns_number_gt                5432
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0506P)²+3.8607P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7210
_refine_ls_number_parameters     312
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0629
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1126
_refine_ls_wR_factor_gt          0.1029
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.162
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.000000 0.13300(2) 0.250000 0.01798(9) Uani 1 2 d S T P . .
Cu2 Cu 0.000000 -0.01715(2) 0.250000 0.01937(9) Uani 1 2 d S T P . .
N1 N 0.09074(9) 0.14329(9) 0.22854(10) 0.0181(3) Uani 1 1 d . . . . .
N2 N -0.10358(9) -0.03070(9) 0.21065(11) 0.0199(3) Uani 1 1 d . . . . .
F1 F -0.16448(8) 0.23832(9) 0.04852(13) 0.0585(5) Uani 1 1 d . . . . .
F2 F -0.18629(9) 0.34775(11) 0.10302(12) 0.0576(5) Uani 1 1 d . . . . .
F3 F -0.17392(9) 0.34731(12) -0.02268(11) 0.0639(5) Uani 1 1 d . . . . .
F4 F 0.01795(16) 0.55967(11) 0.1161(3) 0.1410(12) Uani 1 1 d . U . . .
F5 F 0.12104(17) 0.51511(14) 0.1216(2) 0.1196(10) Uani 1 1 d . . . . .
F6 F 0.0982(2) 0.52617(14) 0.2365(2) 0.1342(13) Uani 1 1 d . U . . .
C1 C 0.06027(11) 0.27962(12) 0.16643(12) 0.0216(4) Uani 1 1 d . . . . .
C2 C 0.15421(10) 0.09657(11) 0.25797(12) 0.0201(4) Uani 1 1 d . . . . .
C3 C 0.21555(11) 0.13861(12) 0.24862(14) 0.0249(4) Uani 1 1 d . . . . .
H3 H 0.264642 0.120379 0.264093 0.030 Uiso 1 1 calc R U . . .
C4 C 0.18928(11) 0.21222(12) 0.21211(13) 0.0241(4) Uani 1 1 d . . . . .
H4 H 0.217130 0.252900 0.197861 0.029 Uiso 1 1 calc R U . . .
C5 C 0.11278(10) 0.21374(11) 0.20072(12) 0.0200(4) Uani 1 1 d . . . . .
C6 C -0.15829(11) 0.01652(11) 0.21111(13) 0.0207(4) Uani 1 1 d . . . . .
H6 H -0.206102 -0.004945 0.188264 0.025 Uiso 1 1 calc R U . . .
C7 C -0.01583(11) 0.26659(11) 0.12510(12) 0.0206(4) Uani 1 1 d . . . . .
H7 H -0.033918 0.214196 0.116296 0.025 Uiso 1 1 calc R U . . .
C8 C -0.06499(12) 0.33016(12) 0.09694(14) 0.0257(4) Uani 1 1 d . . . . .
C9 C -0.03903(14) 0.40859(14) 0.10694(17) 0.0377(6) Uani 1 1 d . . . . .
H9 H -0.071954 0.451447 0.088385 0.045 Uiso 1 1 calc R U . . .
C10 C 0.03629(15) 0.42196(14) 0.14478(18) 0.0398(6) Uani 1 1 d . . . . .
C11 C 0.08597(13) 0.35877(13) 0.17533(16) 0.0309(5) Uani 1 1 d . . . . .
H11 H 0.136578 0.369321 0.201815 0.037 Uiso 1 1 calc R U . . .
C12 C -0.14700(13) 0.31567(14) 0.05617(15) 0.0322(5) Uani 1 1 d . . . . .
C13 C 0.0667(2) 0.50610(17) 0.1562(3) 0.0710(11) Uani 1 1 d . . . . .
C14 C -0.12249(11) -0.10995(11) 0.17281(13) 0.0208(4) Uani 1 1 d . . . . .
C15 C -0.11359(11) -0.17621(12) 0.22895(13) 0.0222(4) Uani 1 1 d . . . . .
C16 C -0.12917(12) -0.25206(12) 0.19073(15) 0.0272(4) Uani 1 1 d . . . . .
H16 H -0.123642 -0.297254 0.226074 0.033 Uiso 1 1 calc R U . . .
C17 C -0.15276(12) -0.26124(13) 0.10091(16) 0.0311(5) Uani 1 1 d . . . . .
H17 H -0.163716 -0.312278 0.076694 0.037 Uiso 1 1 calc R U . . .
C18 C -0.16007(13) -0.19550(13) 0.04738(15) 0.0306(5) Uani 1 1 d . . . . .
H18 H -0.175435 -0.202674 -0.012726 0.037 Uiso 1 1 calc R U . . .
C19 C -0.14474(12) -0.11797(12) 0.08199(14) 0.0259(4) Uani 1 1 d . . . . .
C20 C -0.14960(13) -0.04733(13) 0.02107(14) 0.0305(5) Uani 1 1 d . . . . .
H20 H -0.136418 0.001475 0.056623 0.037 Uiso 1 1 calc R U . . .
C21 C -0.09343(14) -0.05721(15) -0.02812(16) 0.0387(6) Uani 1 1 d . . . . .
H21A H -0.044197 -0.064104 0.012815 0.058 Uiso 1 1 calc R U . . .
H21B H -0.094330 -0.010199 -0.062847 0.058 Uiso 1 1 calc R U . . .
H21C H -0.106407 -0.103553 -0.065287 0.058 Uiso 1 1 calc R U . . .
C22 C -0.22915(15) -0.03697(16) -0.04179(18) 0.0426(6) Uani 1 1 d . . . . .
H22A H -0.242980 -0.083706 -0.078225 0.064 Uiso 1 1 calc R U . . .
H22B H -0.231225 0.009650 -0.077458 0.064 Uiso 1 1 calc R U . . .
H22C H -0.263159 -0.030347 -0.009130 0.064 Uiso 1 1 calc R U . . .
C23 C -0.09035(12) -0.16530(13) 0.32683(14) 0.0267(4) Uani 1 1 d . . . . .
H23 H -0.057563 -0.118149 0.341669 0.032 Uiso 1 1 calc R U . . .
C24 C -0.04705(14) -0.23647(16) 0.37817(17) 0.0410(6) Uani 1 1 d . . . . .
H24A H -0.079750 -0.282011 0.370777 0.061 Uiso 1 1 calc R U . . .
H24B H -0.027835 -0.222659 0.438847 0.061 Uiso 1 1 calc R U . . .
H24C H -0.006301 -0.249543 0.357204 0.061 Uiso 1 1 calc R U . . .
C25 C -0.15858(14) -0.14784(14) 0.35529(15) 0.0351(5) Uani 1 1 d . . . . .
H25A H -0.185024 -0.102289 0.323645 0.053 Uiso 1 1 calc R U . . .
H25B H -0.142572 -0.136391 0.416614 0.053 Uiso 1 1 calc R U . . .
H25C H -0.190987 -0.193856 0.343484 0.053 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.8616(15) 2 ?
Cu1 N1 1.8616(16) . ?
Cu1 Cu2 2.4969(4) . ?
Cu2 N2 1.8659(16) . ?
Cu2 N2 1.8660(16) 2 ?
N1 C5 1.367(2) . ?
N1 C2 1.379(2) . ?
N2 C6 1.299(2) . ?
N2 C14 1.449(2) . ?
F1 C12 1.324(3) . ?
F2 C12 1.331(3) . ?
F3 C12 1.323(3) . ?
F4 C13 1.296(4) . ?
F5 C13 1.326(5) . ?
F6 C13 1.289(5) . ?
C1 C7 1.394(3) . ?
C1 C11 1.394(3) . ?
C1 C5 1.462(3) . ?
C2 C3 1.402(3) . ?
C2 C6 1.416(3) 2 ?
C3 C4 1.381(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.396(3) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.384(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.384(3) . ?
C8 C12 1.495(3) . ?
C9 C10 1.374(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(3) . ?
C10 C13 1.501(4) . ?
C11 H11 0.9300 . ?
C14 C19 1.401(3) . ?
C14 C15 1.404(3) . ?
C15 C16 1.394(3) . ?
C15 C23 1.514(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.374(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.399(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.518(3) . ?
C20 C21 1.525(3) . ?
C20 C22 1.530(3) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.525(3) . ?
C23 C25 1.528(3) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?

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 N1 169.45(9) 2 . ?
N1 Cu1 Cu2 95.27(5) 2 . ?
N1 Cu1 Cu2 95.27(5) . . ?
N2 Cu2 N2 166.13(10) . 2 ?
N2 Cu2 Cu1 96.94(5) . . ?
N2 Cu2 Cu1 96.94(5) 2 . ?
C5 N1 C2 105.93(15) . . ?
C5 N1 Cu1 122.39(13) . . ?
C2 N1 Cu1 129.30(13) . . ?
C6 N2 C14 117.61(16) . . ?
C6 N2 Cu2 132.30(14) . . ?
C14 N2 Cu2 110.09(12) . . ?
C7 C1 C11 117.87(19) . . ?
C7 C1 C5 122.34(18) . . ?
C11 C1 C5 119.79(18) . . ?
N1 C2 C3 109.76(17) . . ?
N1 C2 C6 126.52(17) . 2 ?
C3 C2 C6 123.64(18) . 2 ?
C4 C3 C2 107.02(18) . . ?
C4 C3 H3 126.5 . . ?
C2 C3 H3 126.5 . . ?
C3 C4 C5 106.68(17) . . ?
C3 C4 H4 126.7 . . ?
C5 C4 H4 126.7 . . ?
N1 C5 C4 110.61(17) . . ?
N1 C5 C1 121.76(17) . . ?
C4 C5 C1 127.61(18) . . ?
N2 C6 C2 128.10(18) . 2 ?
N2 C6 H6 116.0 . . ?
C2 C6 H6 116.0 2 . ?
C8 C7 C1 121.24(18) . . ?
C8 C7 H7 119.4 . . ?
C1 C7 H7 119.4 . . ?
C7 C8 C9 120.4(2) . . ?
C7 C8 C12 120.83(19) . . ?
C9 C8 C12 118.8(2) . . ?
C10 C9 C8 118.8(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 121.4(2) . . ?
C9 C10 C13 120.4(2) . . ?
C11 C10 C13 118.2(2) . . ?
C10 C11 C1 120.3(2) . . ?
C10 C11 H11 119.9 . . ?
C1 C11 H11 119.9 . . ?
F3 C12 F1 106.8(2) . . ?
F3 C12 F2 106.20(19) . . ?
F1 C12 F2 106.0(2) . . ?
F3 C12 C8 112.66(19) . . ?
F1 C12 C8 112.93(18) . . ?
F2 C12 C8 111.8(2) . . ?
F6 C13 F4 110.6(4) . . ?
F6 C13 F5 103.2(3) . . ?
F4 C13 F5 103.4(3) . . ?
F6 C13 C10 113.6(3) . . ?
F4 C13 C10 113.3(3) . . ?
F5 C13 C10 111.7(3) . . ?
C19 C14 C15 122.60(18) . . ?
C19 C14 N2 118.76(17) . . ?
C15 C14 N2 118.54(17) . . ?
C16 C15 C14 117.26(19) . . ?
C16 C15 C23 121.49(18) . . ?
C14 C15 C23 121.22(17) . . ?
C17 C16 C15 121.09(19) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 120.52(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 121.0(2) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C18 C19 C14 117.55(19) . . ?
C18 C19 C20 119.42(19) . . ?
C14 C19 C20 122.97(18) . . ?
C19 C20 C21 110.41(19) . . ?
C19 C20 C22 111.20(19) . . ?
C21 C20 C22 111.3(2) . . ?
C19 C20 H20 107.9 . . ?
C21 C20 H20 107.9 . . ?
C22 C20 H20 107.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C15 C23 C24 113.76(19) . . ?
C15 C23 C25 110.42(17) . . ?
C24 C23 C25 109.84(18) . . ?
C15 C23 H23 107.5 . . ?
C24 C23 H23 107.5 . . ?
C25 C23 H23 107.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?

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
N1 Cu1 N1 C5 -16.12(14) 2 . . . ?
Cu2 Cu1 N1 C5 163.88(14) . . . . ?
N1 Cu1 N1 C2 143.81(16) 2 . . . ?
Cu2 Cu1 N1 C2 -36.19(16) . . . . ?
N2 Cu2 N2 C6 159.03(19) 2 . . . ?
Cu1 Cu2 N2 C6 -20.97(19) . . . . ?
N2 Cu2 N2 C14 -21.39(12) 2 . . . ?
Cu1 Cu2 N2 C14 158.60(12) . . . . ?
C5 N1 C2 C3 0.3(2) . . . . ?
Cu1 N1 C2 C3 -162.15(14) . . . . ?
C5 N1 C2 C6 -176.48(19) . . . 2 ?
Cu1 N1 C2 C6 21.1(3) . . . 2 ?
N1 C2 C3 C4 -0.5(2) . . . . ?
C6 C2 C3 C4 176.38(18) 2 . . . ?
C2 C3 C4 C5 0.5(2) . . . . ?
C2 N1 C5 C4 0.0(2) . . . . ?
Cu1 N1 C5 C4 163.99(14) . . . . ?
C2 N1 C5 C1 -178.65(17) . . . . ?
Cu1 N1 C5 C1 -14.7(2) . . . . ?
C3 C4 C5 N1 -0.3(2) . . . . ?
C3 C4 C5 C1 178.23(19) . . . . ?
C7 C1 C5 N1 -28.4(3) . . . . ?
C11 C1 C5 N1 151.1(2) . . . . ?
C7 C1 C5 C4 153.2(2) . . . . ?
C11 C1 C5 C4 -27.3(3) . . . . ?
C14 N2 C6 C2 -178.24(18) . . . 2 ?
Cu2 N2 C6 C2 1.3(3) . . . 2 ?
C11 C1 C7 C8 -2.6(3) . . . . ?
C5 C1 C7 C8 176.85(18) . . . . ?
C1 C7 C8 C9 2.0(3) . . . . ?
C1 C7 C8 C12 -177.32(19) . . . . ?
C7 C8 C9 C10 0.4(4) . . . . ?
C12 C8 C9 C10 179.7(2) . . . . ?
C8 C9 C10 C11 -2.0(4) . . . . ?
C8 C9 C10 C13 179.6(3) . . . . ?
C9 C10 C11 C1 1.3(4) . . . . ?
C13 C10 C11 C1 179.8(3) . . . . ?
C7 C1 C11 C10 1.0(3) . . . . ?
C5 C1 C11 C10 -178.5(2) . . . . ?
C7 C8 C12 F3 -123.2(2) . . . . ?
C9 C8 C12 F3 57.5(3) . . . . ?
C7 C8 C12 F1 -2.1(3) . . . . ?
C9 C8 C12 F1 178.6(2) . . . . ?
C7 C8 C12 F2 117.3(2) . . . . ?
C9 C8 C12 F2 -62.0(3) . . . . ?
C9 C10 C13 F6 117.6(4) . . . . ?
C11 C10 C13 F6 -60.8(5) . . . . ?
C9 C10 C13 F4 -9.7(6) . . . . ?
C11 C10 C13 F4 171.8(4) . . . . ?
C9 C10 C13 F5 -126.1(3) . . . . ?
C11 C10 C13 F5 55.4(4) . . . . ?
C6 N2 C14 C19 80.3(2) . . . . ?
Cu2 N2 C14 C19 -99.35(18) . . . . ?
C6 N2 C14 C15 -103.3(2) . . . . ?
Cu2 N2 C14 C15 77.01(19) . . . . ?
C19 C14 C15 C16 -1.1(3) . . . . ?
N2 C14 C15 C16 -177.32(17) . . . . ?
C19 C14 C15 C23 -179.25(19) . . . . ?
N2 C14 C15 C23 4.5(3) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
C23 C15 C16 C17 177.88(19) . . . . ?
C15 C16 C17 C18 1.1(3) . . . . ?
C16 C17 C18 C19 -0.7(3) . . . . ?
C17 C18 C19 C14 -0.6(3) . . . . ?
C17 C18 C19 C20 176.9(2) . . . . ?
C15 C14 C19 C18 1.5(3) . . . . ?
N2 C14 C19 C18 177.75(18) . . . . ?
C15 C14 C19 C20 -175.9(2) . . . . ?
N2 C14 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 -61.4(3) . . . . ?
C14 C19 C20 C21 115.9(2) . . . . ?
C18 C19 C20 C22 62.6(3) . . . . ?
C14 C19 C20 C22 -120.0(2) . . . . ?
C16 C15 C23 C24 30.8(3) . . . . ?
C14 C15 C23 C24 -151.1(2) . . . . ?
C16 C15 C23 C25 -93.2(2) . . . . ?
C14 C15 C23 C25 84.8(2) . . . . ?

_refine_diff_density_max         1.102
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1e
_database_code_depnum_ccdc_archive 'CCDC 2243573'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_1e                  
;
PROBLEM: Check Calcd Resid. Dens.  1.95Ang From C39             4.34 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT971_1e_2                
;
PROBLEM: Check Calcd Resid. Dens.  2.01Ang From C3              3.89 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT094_1e                  
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.80 Report
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT097_1e                  
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       4.39 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT971_1e_3                
;
PROBLEM: Check Calcd Resid. Dens.  1.34Ang From C47             3.12 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT971_1e_4                
;
PROBLEM: Check Calcd Resid. Dens.  1.88Ang From C35             2.97 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT971_1e_5                
;
PROBLEM: Check Calcd Resid. Dens.  1.48Ang From C11             2.85 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT973_1e                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Cu1       1.73 eA-3
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied. The observed residual density could not be completely removed through the SQUEEZE routine and did not correspond to any plausible fragment nor an appropriate disorder model could be applied.
;
_vrf_PLAT990_1e                  
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied.
;
# Added during the CSD deposition process: Tuesday 21 February 2023 09:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C72 H70 Cu2 N4'
_chemical_formula_sum            'C72 H70 Cu2 N4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            white
_diffrn_ambient_temperature      150
_chemical_formula_weight         1118.40

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   12.766(2)
_cell_length_b                   13.503(3)
_cell_length_c                   20.234(3)
_cell_angle_alpha                83.795(8)
_cell_angle_beta                 87.004(8)
_cell_angle_gamma                73.954(5)
_cell_volume                     3331.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    4260
_cell_measurement_theta_min      2.95
_cell_measurement_theta_max      23.91
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_F_000             1176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.679
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26884
_diffrn_reflns_av_unetI/netI     0.1368
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.287
_diffrn_reflns_theta_max         25.912
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12774
_reflns_number_gt                7760
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12774
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.1083
_refine_ls_wR_factor_ref         0.3243
_refine_ls_wR_factor_gt          0.2981
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.77920(6) 0.40898(6) 0.25621(3) 0.0187(2) Uani 1 1 d . . . . .
Cu2 Cu 0.83475(6) 0.21270(6) 0.26595(4) 0.0234(3) Uani 1 1 d . . . . .
N1 N 0.6770(4) 0.4053(4) 0.3287(2) 0.0172(11) Uani 1 1 d . . . . .
N2 N 0.6929(4) 0.2034(4) 0.2634(3) 0.0218(12) Uani 1 1 d . . . . .
N3 N 0.8838(4) 0.4004(4) 0.1841(2) 0.0175(11) Uani 1 1 d . . . . .
N4 N 0.9833(4) 0.1991(4) 0.2709(3) 0.0229(12) Uani 1 1 d . . . . .
C1 C 0.6907(5) 0.5488(5) 0.3996(3) 0.0199(14) Uani 1 1 d . . . . .
C2 C 0.5994(5) 0.3523(5) 0.3239(3) 0.0170(13) Uani 1 1 d . . . . .
C3 C 0.5076(5) 0.3959(5) 0.3619(3) 0.0207(14) Uani 1 1 d . . . . .
H3 H 0.443164 0.376078 0.366201 0.025 Uiso 1 1 calc R U . . .
C4 C 0.5302(6) 0.4733(6) 0.3917(3) 0.0289(16) Uani 1 1 d . . . . .
H4 H 0.484144 0.515178 0.420796 0.035 Uiso 1 1 calc R U . . .
C5 C 0.6336(5) 0.4784(5) 0.3709(3) 0.0182(13) Uani 1 1 d . . . . .
C6 C 0.6077(5) 0.2631(5) 0.2930(3) 0.0203(13) Uani 1 1 d . . . . .
H6 H 0.543921 0.242515 0.293188 0.024 Uiso 1 1 calc R U . . .
C7 C 0.7452(5) 0.4938(5) 0.4669(3) 0.0204(14) Uani 1 1 d . . . . .
C8 C 0.7058(5) 0.4200(5) 0.5044(3) 0.0255(15) Uani 1 1 d . . . . .
H8 H 0.648018 0.399824 0.489238 0.031 Uiso 1 1 calc R U . . .
C9 C 0.7528(6) 0.3751(6) 0.5656(3) 0.0308(16) Uani 1 1 d . . . . .
H9 H 0.728251 0.323248 0.590154 0.037 Uiso 1 1 calc R U . . .
C10 C 0.8350(6) 0.4081(6) 0.5890(3) 0.0348(18) Uani 1 1 d . . . . .
H10 H 0.865784 0.378815 0.629665 0.042 Uiso 1 1 calc R U . . .
C11 C 0.8724(7) 0.4842(7) 0.5526(4) 0.044(2) Uani 1 1 d . . . . .
H11 H 0.928554 0.505867 0.568660 0.052 Uiso 1 1 calc R U . . .
C12 C 0.8264(6) 0.5288(6) 0.4920(3) 0.0305(16) Uani 1 1 d . . . . .
H12 H 0.849870 0.581959 0.468285 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6019(5) 0.6485(5) 0.4140(3) 0.0221(14) Uani 1 1 d . . . . .
C14 C 0.5834(6) 0.6851(6) 0.4756(3) 0.0325(17) Uani 1 1 d . . . . .
H14 H 0.628698 0.651104 0.510299 0.039 Uiso 1 1 calc R U . . .
C15 C 0.4987(7) 0.7718(6) 0.4870(4) 0.043(2) Uani 1 1 d . . . . .
H15 H 0.486825 0.793777 0.529405 0.051 Uiso 1 1 calc R U . . .
C16 C 0.4335(6) 0.8245(6) 0.4375(4) 0.042(2) Uani 1 1 d . . . . .
H16 H 0.377808 0.883342 0.445380 0.050 Uiso 1 1 calc R U . . .
C17 C 0.4510(6) 0.7885(6) 0.3716(4) 0.0376(18) Uani 1 1 d . . . . .
H17 H 0.406315 0.822876 0.336697 0.045 Uiso 1 1 calc R U . . .
C18 C 0.5357(6) 0.7021(6) 0.3624(4) 0.0311(16) Uani 1 1 d . . . . .
H18 H 0.548872 0.678969 0.320330 0.037 Uiso 1 1 calc R U . . .
C19 C 0.7835(5) 0.5737(5) 0.3537(3) 0.0193(13) Uani 1 1 d . . . . .
C20 C 0.7823(6) 0.6721(6) 0.3271(3) 0.0289(15) Uani 1 1 d . . . . .
H20 H 0.721580 0.726981 0.334232 0.035 Uiso 1 1 calc R U . . .
C21 C 0.8691(6) 0.6905(6) 0.2901(4) 0.0364(18) Uani 1 1 d . . . . .
H21 H 0.866269 0.757646 0.272270 0.044 Uiso 1 1 calc R U . . .
C22 C 0.9612(6) 0.6108(6) 0.2789(3) 0.0315(17) Uani 1 1 d . . . . .
H22 H 1.019475 0.623886 0.253398 0.038 Uiso 1 1 calc R U . . .
C23 C 0.9652(6) 0.5125(6) 0.3058(3) 0.0297(16) Uani 1 1 d . . . . .
H23 H 1.026973 0.458212 0.299593 0.036 Uiso 1 1 calc R U . . .
C24 C 0.8757(5) 0.4945(5) 0.3427(3) 0.0229(14) Uani 1 1 d . . . . .
H24 H 0.878166 0.427440 0.360362 0.027 Uiso 1 1 calc R U . . .
C25 C 0.6770(5) 0.1101(5) 0.2418(3) 0.0231(14) Uani 1 1 d . . . . .
C26 C 0.6789(6) 0.0999(6) 0.1740(3) 0.0301(16) Uani 1 1 d . . . . .
C27 C 0.6552(7) 0.0123(6) 0.1546(4) 0.042(2) Uani 1 1 d . . . . .
H27 H 0.654812 0.003011 0.109757 0.051 Uiso 1 1 calc R U . . .
C28 C 0.6327(8) -0.0590(7) 0.2014(5) 0.053(2) Uani 1 1 d . . . . .
H28 H 0.612267 -0.114368 0.187698 0.064 Uiso 1 1 calc R U . . .
C29 C 0.6388(7) -0.0531(6) 0.2664(4) 0.045(2) Uani 1 1 d . . . . .
H29 H 0.627133 -0.106399 0.296524 0.054 Uiso 1 1 calc R U . . .
C30 C 0.6625(6) 0.0325(6) 0.2904(4) 0.0360(17) Uani 1 1 d . . . . .
C31 C 0.6812(7) 0.0333(6) 0.3634(4) 0.043(2) Uani 1 1 d . . . . .
H31 H 0.668298 0.105768 0.372205 0.051 Uiso 1 1 calc R U . . .
C32 C 0.6064(10) -0.0131(9) 0.4103(5) 0.066(3) Uani 1 1 d . . . . .
H32A H 0.532819 0.029654 0.406013 0.099 Uiso 1 1 calc R U . . .
H32B H 0.628882 -0.016874 0.455247 0.099 Uiso 1 1 calc R U . . .
H32C H 0.610366 -0.081396 0.399178 0.099 Uiso 1 1 calc R U . . .
C33 C 0.8005(9) -0.0214(11) 0.3779(5) 0.083(4) Uani 1 1 d . . . . .
H33A H 0.811074 -0.094937 0.381734 0.124 Uiso 1 1 calc R U . . .
H33B H 0.819517 -0.001323 0.418714 0.124 Uiso 1 1 calc R U . . .
H33C H 0.845818 -0.002220 0.342194 0.124 Uiso 1 1 calc R U . . .
C34 C 0.7032(7) 0.1807(6) 0.1215(4) 0.0409(19) Uani 1 1 d . . . . .
H34 H 0.737362 0.223648 0.144385 0.049 Uiso 1 1 calc R U . . .
C35 C 0.6019(8) 0.2514(8) 0.0912(4) 0.056(2) Uani 1 1 d . . . . .
H35A H 0.568425 0.213132 0.065603 0.084 Uiso 1 1 calc R U . . .
H35B H 0.620196 0.306165 0.062754 0.084 Uiso 1 1 calc R U . . .
H35C H 0.552139 0.280362 0.125771 0.084 Uiso 1 1 calc R U . . .
C36 C 0.7851(9) 0.1308(9) 0.0703(5) 0.066(3) Uani 1 1 d . . . . .
H36A H 0.752110 0.093869 0.043442 0.099 Uiso 1 1 calc R U . . .
H36B H 0.846697 0.083508 0.092326 0.099 Uiso 1 1 calc R U . . .
H36C H 0.808725 0.183288 0.042654 0.099 Uiso 1 1 calc R U . . .
C37 C 0.7838(5) 0.5419(5) 0.0957(3) 0.0202(14) Uani 1 1 d . . . . .
C38 C 0.9932(5) 0.3491(5) 0.1958(3) 0.0177(13) Uani 1 1 d . . . . .
C39 C 1.0568(6) 0.3943(6) 0.1525(3) 0.0266(15) Uani 1 1 d . . . . .
H39 H 1.132566 0.375428 0.150667 0.032 Uiso 1 1 calc R U . . .
C40 C 0.9897(5) 0.4722(6) 0.1120(3) 0.0262(15) Uani 1 1 d . . . . .
H40 H 1.010845 0.514857 0.077791 0.031 Uiso 1 1 calc R U . . .
C41 C 0.8839(5) 0.4741(5) 0.1330(3) 0.0195(13) Uani 1 1 d . . . . .
C42 C 1.0353(5) 0.2573(5) 0.2376(3) 0.0232(14) Uani 1 1 d . . . . .
H42 H 1.110678 0.236385 0.241455 0.028 Uiso 1 1 calc R U . . .
C43 C 0.7637(6) 0.4852(5) 0.0365(3) 0.0230(15) Uani 1 1 d . . . . .
C44 C 0.8386(6) 0.4065(6) 0.0127(3) 0.0302(16) Uani 1 1 d . . . . .
H44 H 0.904970 0.380670 0.033913 0.036 Uiso 1 1 calc R U . . .
C45 C 0.8200(6) 0.3612(6) -0.0437(3) 0.0324(17) Uani 1 1 d . . . . .
H45 H 0.873755 0.307049 -0.059965 0.039 Uiso 1 1 calc R U . . .
C46 C 0.7204(7) 0.3986(7) -0.0746(3) 0.041(2) Uani 1 1 d . . . . .
H46 H 0.706225 0.369187 -0.111455 0.050 Uiso 1 1 calc R U . . .
C47 C 0.6424(7) 0.4802(6) -0.0501(3) 0.0365(18) Uani 1 1 d . . . . .
H47 H 0.574832 0.505377 -0.069895 0.044 Uiso 1 1 calc R U . . .
C48 C 0.6652(6) 0.5239(6) 0.0038(3) 0.0293(16) Uani 1 1 d . . . . .
H48 H 0.613607 0.580698 0.018870 0.035 Uiso 1 1 calc R U . . .
C49 C 0.6789(5) 0.5639(5) 0.1387(3) 0.0218(14) Uani 1 1 d . . . . .
C50 C 0.6315(5) 0.4830(6) 0.1581(3) 0.0229(14) Uani 1 1 d . . . . .
H50 H 0.667918 0.416148 0.148583 0.027 Uiso 1 1 calc R U . . .
C51 C 0.5304(6) 0.5010(6) 0.1917(3) 0.0293(16) Uani 1 1 d . . . . .
H51 H 0.499016 0.446750 0.202608 0.035 Uiso 1 1 calc R U . . .
C52 C 0.4772(6) 0.5983(7) 0.2085(3) 0.0360(18) Uani 1 1 d . . . . .
H52 H 0.410953 0.609359 0.231900 0.043 Uiso 1 1 calc R U . . .
C53 C 0.5219(7) 0.6800(7) 0.1907(4) 0.043(2) Uani 1 1 d . . . . .
H53 H 0.485417 0.746176 0.201465 0.051 Uiso 1 1 calc R U . . .
C54 C 0.6220(6) 0.6623(6) 0.1566(3) 0.0311(16) Uani 1 1 d . . . . .
H54 H 0.651900 0.717523 0.145279 0.037 Uiso 1 1 calc R U . . .
C55 C 0.8120(5) 0.6424(5) 0.0697(3) 0.0216(14) Uani 1 1 d . . . . .
C56 C 0.8176(6) 0.6753(6) 0.0021(3) 0.0301(16) Uani 1 1 d . . . . .
H56 H 0.799028 0.638013 -0.029343 0.036 Uiso 1 1 calc R U . . .
C57 C 0.8510(7) 0.7639(6) -0.0181(4) 0.042(2) Uani 1 1 d . . . . .
H57 H 0.855863 0.784627 -0.063264 0.051 Uiso 1 1 calc R U . . .
C58 C 0.8766(7) 0.8207(6) 0.0272(4) 0.044(2) Uani 1 1 d . . . . .
H58 H 0.895402 0.881324 0.012643 0.053 Uiso 1 1 calc R U . . .
C59 C 0.8750(6) 0.7897(5) 0.0943(4) 0.0299(16) Uani 1 1 d . . . . .
H59 H 0.896277 0.826549 0.124968 0.036 Uiso 1 1 calc R U . . .
C60 C 0.8408(6) 0.7018(6) 0.1150(3) 0.0336(17) Uani 1 1 d . . . . .
H60 H 0.836801 0.681722 0.160313 0.040 Uiso 1 1 calc R U . . .
C61 C 1.0455(5) 0.1052(5) 0.3096(3) 0.0269(15) Uani 1 1 d . . . . .
C62 C 1.0553(6) 0.1080(6) 0.3776(4) 0.0349(17) Uani 1 1 d . . . . .
C63 C 1.1101(7) 0.0180(7) 0.4134(4) 0.046(2) Uani 1 1 d . . . . .
H63 H 1.122880 0.019302 0.458106 0.055 Uiso 1 1 calc R U . . .
C64 C 1.1457(7) -0.0718(7) 0.3858(4) 0.051(2) Uani 1 1 d . . . . .
H64 H 1.177597 -0.132352 0.412291 0.061 Uiso 1 1 calc R U . . .
C65 C 1.1355(7) -0.0750(7) 0.3194(4) 0.048(2) Uani 1 1 d . . . . .
H65 H 1.162956 -0.137204 0.300657 0.057 Uiso 1 1 calc R U . . .
C66 C 1.0834(7) 0.0157(6) 0.2788(4) 0.0393(19) Uani 1 1 d . . . . .
C67 C 1.0728(8) 0.0107(7) 0.2068(4) 0.054(2) Uani 1 1 d . . . . .
H67 H 1.030697 0.079530 0.188382 0.065 Uiso 1 1 calc R U . . .
C68 C 1.1786(12) -0.0148(12) 0.1689(5) 0.100(5) Uani 1 1 d . . . . .
H68A H 1.220612 0.030813 0.178403 0.150 Uiso 1 1 calc R U . . .
H68B H 1.165078 -0.006375 0.122099 0.150 Uiso 1 1 calc R U . . .
H68C H 1.218393 -0.085121 0.181719 0.150 Uiso 1 1 calc R U . . .
C69 C 1.0090(11) -0.0653(11) 0.1942(5) 0.089(4) Uani 1 1 d . . . . .
H69A H 1.050791 -0.134558 0.208111 0.134 Uiso 1 1 calc R U . . .
H69B H 0.994795 -0.059630 0.147601 0.134 Uiso 1 1 calc R U . . .
H69C H 0.941124 -0.049633 0.218917 0.134 Uiso 1 1 calc R U . . .
C70 C 1.0027(9) 0.2041(7) 0.4111(4) 0.061(3) Uani 1 1 d . . . . .
H70 H 0.999794 0.262361 0.377173 0.074 Uiso 1 1 calc R U . . .
C71 C 0.8878(10) 0.2112(10) 0.4323(5) 0.083(4) Uani 1 1 d . . . . .
H71A H 0.848832 0.200311 0.395637 0.124 Uiso 1 1 calc R U . . .
H71B H 0.854090 0.278599 0.446387 0.124 Uiso 1 1 calc R U . . .
H71C H 0.886401 0.159386 0.468454 0.124 Uiso 1 1 calc R U . . .
C72 C 1.0672(12) 0.2226(9) 0.4699(5) 0.091(4) Uani 1 1 d . . . . .
H72A H 1.064360 0.294625 0.467778 0.136 Uiso 1 1 calc R U . . .
H72B H 1.141804 0.182184 0.466824 0.136 Uiso 1 1 calc R U . . .
H72C H 1.035200 0.202205 0.511338 0.136 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 N3 1.916(5) . ?
Cu1 N1 1.917(5) . ?
Cu1 Cu2 2.5355(12) . ?
Cu2 N2 1.853(5) . ?
Cu2 N4 1.861(5) . ?
N1 C5 1.357(8) . ?
N1 C2 1.386(8) . ?
N2 C6 1.319(8) . ?
N2 C25 1.446(8) . ?
N3 C41 1.356(8) . ?
N3 C38 1.396(8) . ?
N4 C42 1.280(8) . ?
N4 C61 1.465(8) . ?
C1 C5 1.523(8) . ?
C1 C13 1.546(9) . ?
C1 C19 1.555(9) . ?
C1 C7 1.576(8) . ?
C2 C3 1.391(9) . ?
C2 C6 1.393(9) . ?
C3 C4 1.363(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(9) . ?
C4 H4 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.378(9) . ?
C7 C12 1.390(9) . ?
C8 C9 1.406(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.390(10) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.375(9) . ?
C13 C18 1.384(9) . ?
C14 C15 1.388(11) . ?
C14 H14 0.9300 . ?
C15 C16 1.343(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.454(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.376(11) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.376(9) . ?
C19 C24 1.380(9) . ?
C20 C21 1.370(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.384(11) . ?
C21 H21 0.9300 . ?
C22 C23 1.367(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.396(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.391(9) . ?
C25 C30 1.402(10) . ?
C26 C27 1.399(10) . ?
C26 C34 1.521(11) . ?
C27 C28 1.354(12) . ?
C27 H27 0.9300 . ?
C28 C29 1.334(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.412(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.511(11) . ?
C31 C32 1.520(11) . ?
C31 C33 1.525(13) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.495(13) . ?
C34 C36 1.505(12) . ?
C34 H34 0.9800 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C55 1.531(8) . ?
C37 C41 1.533(9) . ?
C37 C49 1.533(9) . ?
C37 C43 1.557(8) . ?
C38 C39 1.373(9) . ?
C38 C42 1.412(9) . ?
C39 C40 1.378(9) . ?
C39 H39 0.9300 . ?
C40 C41 1.388(9) . ?
C40 H40 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.333(10) . ?
C43 C48 1.392(9) . ?
C44 C45 1.413(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.386(11) . ?
C45 H45 0.9300 . ?
C46 C47 1.383(12) . ?
C46 H46 0.9300 . ?
C47 C48 1.375(9) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.401(9) . ?
C49 C54 1.403(10) . ?
C50 C51 1.399(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.372(11) . ?
C51 H51 0.9300 . ?
C52 C53 1.382(12) . ?
C52 H52 0.9300 . ?
C53 C54 1.393(10) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C55 C56 1.396(9) . ?
C55 C60 1.406(9) . ?
C56 C57 1.392(10) . ?
C56 H56 0.9300 . ?
C57 C58 1.364(12) . ?
C57 H57 0.9300 . ?
C58 C59 1.377(11) . ?
C58 H58 0.9300 . ?
C59 C60 1.391(10) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C61 C66 1.374(10) . ?
C61 C62 1.394(10) . ?
C62 C63 1.372(10) . ?
C62 C70 1.501(12) . ?
C63 C64 1.343(12) . ?
C63 H63 0.9300 . ?
C64 C65 1.363(11) . ?
C64 H64 0.9300 . ?
C65 C66 1.418(11) . ?
C65 H65 0.9300 . ?
C66 C67 1.480(11) . ?
C67 C68 1.492(15) . ?
C67 C69 1.524(14) . ?
C67 H67 0.9800 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 C71 1.486(16) . ?
C70 C72 1.562(15) . ?
C70 H70 0.9800 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?

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
N3 Cu1 N1 175.2(2) . . ?
N3 Cu1 Cu2 85.98(16) . . ?
N1 Cu1 Cu2 89.28(16) . . ?
N2 Cu2 N4 170.9(2) . . ?
N2 Cu2 Cu1 94.03(17) . . ?
N4 Cu2 Cu1 95.06(17) . . ?
C5 N1 C2 106.0(5) . . ?
C5 N1 Cu1 128.8(4) . . ?
C2 N1 Cu1 118.6(4) . . ?
C6 N2 C25 115.6(5) . . ?
C6 N2 Cu2 125.1(4) . . ?
C25 N2 Cu2 117.6(4) . . ?
C41 N3 C38 105.9(5) . . ?
C41 N3 Cu1 126.5(4) . . ?
C38 N3 Cu1 119.5(4) . . ?
C42 N4 C61 118.7(6) . . ?
C42 N4 Cu2 125.5(4) . . ?
C61 N4 Cu2 115.3(4) . . ?
C5 C1 C13 106.9(5) . . ?
C5 C1 C19 113.6(5) . . ?
C13 C1 C19 111.4(5) . . ?
C5 C1 C7 109.3(5) . . ?
C13 C1 C7 109.1(5) . . ?
C19 C1 C7 106.5(5) . . ?
N1 C2 C3 109.3(5) . . ?
N1 C2 C6 129.2(6) . . ?
C3 C2 C6 121.2(6) . . ?
C4 C3 C2 106.8(6) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
C3 C4 C5 107.9(6) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
N1 C5 C4 110.0(5) . . ?
N1 C5 C1 127.1(6) . . ?
C4 C5 C1 122.5(6) . . ?
N2 C6 C2 129.4(6) . . ?
N2 C6 H6 115.3 . . ?
C2 C6 H6 115.3 . . ?
C8 C7 C12 119.6(6) . . ?
C8 C7 C1 121.0(5) . . ?
C12 C7 C1 119.0(6) . . ?
C7 C8 C9 120.0(6) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C10 C9 C8 119.7(7) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C9 C10 C11 120.4(6) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C12 120.1(7) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C11 C12 C7 119.9(7) . . ?
C11 C12 H12 120.0 . . ?
C7 C12 H12 120.0 . . ?
C14 C13 C18 118.4(7) . . ?
C14 C13 C1 123.4(6) . . ?
C18 C13 C1 118.1(5) . . ?
C13 C14 C15 121.4(7) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 120.9(7) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 119.2(7) . . ?
C15 C16 H16 120.4 . . ?
C17 C16 H16 120.4 . . ?
C18 C17 C16 118.0(7) . . ?
C18 C17 H17 121.0 . . ?
C16 C17 H17 121.0 . . ?
C17 C18 C13 122.0(7) . . ?
C17 C18 H18 119.0 . . ?
C13 C18 H18 119.0 . . ?
C20 C19 C24 117.7(6) . . ?
C20 C19 C1 123.4(6) . . ?
C24 C19 C1 118.7(6) . . ?
C21 C20 C19 121.0(7) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 121.0(7) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
C23 C22 C21 119.2(7) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.3(7) . . ?
C22 C23 H23 120.4 . . ?
C24 C23 H23 120.4 . . ?
C19 C24 C23 121.8(6) . . ?
C19 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C26 C25 C30 122.7(6) . . ?
C26 C25 N2 119.0(6) . . ?
C30 C25 N2 118.3(6) . . ?
C25 C26 C27 117.5(7) . . ?
C25 C26 C34 122.6(6) . . ?
C27 C26 C34 119.9(6) . . ?
C28 C27 C26 119.7(8) . . ?
C28 C27 H27 120.1 . . ?
C26 C27 H27 120.1 . . ?
C29 C28 C27 122.7(8) . . ?
C29 C28 H28 118.6 . . ?
C27 C28 H28 118.6 . . ?
C28 C29 C30 121.2(8) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C25 C30 C29 115.7(7) . . ?
C25 C30 C31 123.2(6) . . ?
C29 C30 C31 120.8(7) . . ?
C30 C31 C32 114.7(7) . . ?
C30 C31 C33 108.9(8) . . ?
C32 C31 C33 110.6(8) . . ?
C30 C31 H31 107.4 . . ?
C32 C31 H31 107.4 . . ?
C33 C31 H31 107.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 112.7(7) . . ?
C35 C34 C26 112.3(7) . . ?
C36 C34 C26 111.2(7) . . ?
C35 C34 H34 106.7 . . ?
C36 C34 H34 106.7 . . ?
C26 C34 H34 106.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C55 C37 C41 106.0(5) . . ?
C55 C37 C49 111.1(6) . . ?
C41 C37 C49 113.5(5) . . ?
C55 C37 C43 110.2(5) . . ?
C41 C37 C43 108.9(5) . . ?
C49 C37 C43 107.1(5) . . ?
C39 C38 N3 108.6(5) . . ?
C39 C38 C42 123.3(6) . . ?
N3 C38 C42 127.5(6) . . ?
C38 C39 C40 108.7(6) . . ?
C38 C39 H39 125.7 . . ?
C40 C39 H39 125.7 . . ?
C39 C40 C41 105.8(6) . . ?
C39 C40 H40 127.1 . . ?
C41 C40 H40 127.1 . . ?
N3 C41 C40 110.9(5) . . ?
N3 C41 C37 126.1(5) . . ?
C40 C41 C37 122.5(5) . . ?
N4 C42 C38 128.5(6) . . ?
N4 C42 H42 115.8 . . ?
C38 C42 H42 115.8 . . ?
C44 C43 C48 118.5(6) . . ?
C44 C43 C37 123.3(6) . . ?
C48 C43 C37 118.0(6) . . ?
C43 C44 C45 121.8(7) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 H44 119.1 . . ?
C46 C45 C44 119.1(7) . . ?
C46 C45 H45 120.5 . . ?
C44 C45 H45 120.5 . . ?
C47 C46 C45 119.3(7) . . ?
C47 C46 H46 120.3 . . ?
C45 C46 H46 120.3 . . ?
C48 C47 C46 119.6(7) . . ?
C48 C47 H47 120.2 . . ?
C46 C47 H47 120.2 . . ?
C47 C48 C43 121.6(7) . . ?
C47 C48 H48 119.2 . . ?
C43 C48 H48 119.2 . . ?
C50 C49 C54 116.8(6) . . ?
C50 C49 C37 118.8(6) . . ?
C54 C49 C37 124.3(6) . . ?
C51 C50 C49 121.1(7) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
C52 C51 C50 120.4(7) . . ?
C52 C51 H51 119.8 . . ?
C50 C51 H51 119.8 . . ?
C51 C52 C53 120.1(7) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
C52 C53 C54 119.5(8) . . ?
C52 C53 H53 120.2 . . ?
C54 C53 H53 120.2 . . ?
C53 C54 C49 122.0(7) . . ?
C53 C54 H54 119.0 . . ?
C49 C54 H54 119.0 . . ?
C56 C55 C60 117.6(6) . . ?
C56 C55 C37 123.0(6) . . ?
C60 C55 C37 119.3(5) . . ?
C57 C56 C55 119.9(7) . . ?
C57 C56 H56 120.1 . . ?
C55 C56 H56 120.1 . . ?
C58 C57 C56 121.0(7) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C59 121.1(7) . . ?
C57 C58 H58 119.5 . . ?
C59 C58 H58 119.5 . . ?
C58 C59 C60 118.2(7) . . ?
C58 C59 H59 120.9 . . ?
C60 C59 H59 120.9 . . ?
C59 C60 C55 122.1(6) . . ?
C59 C60 H60 118.9 . . ?
C55 C60 H60 118.9 . . ?
C66 C61 C62 122.6(7) . . ?
C66 C61 N4 118.8(6) . . ?
C62 C61 N4 118.3(6) . . ?
C63 C62 C61 117.4(7) . . ?
C63 C62 C70 121.2(7) . . ?
C61 C62 C70 121.3(6) . . ?
C64 C63 C62 121.9(7) . . ?
C64 C63 H63 119.0 . . ?
C62 C63 H63 119.0 . . ?
C63 C64 C65 120.6(7) . . ?
C63 C64 H64 119.7 . . ?
C65 C64 H64 119.7 . . ?
C64 C65 C66 120.5(8) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C61 C66 C65 116.7(7) . . ?
C61 C66 C67 123.5(7) . . ?
C65 C66 C67 119.8(7) . . ?
C66 C67 C68 114.3(8) . . ?
C66 C67 C69 111.6(9) . . ?
C68 C67 C69 109.2(9) . . ?
C66 C67 H67 107.1 . . ?
C68 C67 H67 107.1 . . ?
C69 C67 H67 107.1 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C62 112.6(9) . . ?
C71 C70 C72 110.2(9) . . ?
C62 C70 C72 115.2(8) . . ?
C71 C70 H70 106.1 . . ?
C62 C70 H70 106.1 . . ?
C72 C70 H70 106.1 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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
Cu1 Cu2 N2 C6 -39.4(5) . . . . ?
Cu1 Cu2 N2 C25 156.5(4) . . . . ?
Cu1 Cu2 N4 C42 -38.8(6) . . . . ?
Cu1 Cu2 N4 C61 149.9(4) . . . . ?
C5 N1 C2 C3 1.8(6) . . . . ?
Cu1 N1 C2 C3 -152.4(4) . . . . ?
C5 N1 C2 C6 -172.2(6) . . . . ?
Cu1 N1 C2 C6 33.7(8) . . . . ?
N1 C2 C3 C4 -1.9(7) . . . . ?
C6 C2 C3 C4 172.6(6) . . . . ?
C2 C3 C4 C5 1.3(7) . . . . ?
C2 N1 C5 C4 -0.9(7) . . . . ?
Cu1 N1 C5 C4 149.6(5) . . . . ?
C2 N1 C5 C1 172.0(5) . . . . ?
Cu1 N1 C5 C1 -37.4(8) . . . . ?
C3 C4 C5 N1 -0.2(7) . . . . ?
C3 C4 C5 C1 -173.6(5) . . . . ?
C13 C1 C5 N1 152.4(6) . . . . ?
C19 C1 C5 N1 29.1(8) . . . . ?
C7 C1 C5 N1 -89.6(7) . . . . ?
C13 C1 C5 C4 -35.5(8) . . . . ?
C19 C1 C5 C4 -158.8(6) . . . . ?
C7 C1 C5 C4 82.5(7) . . . . ?
C25 N2 C6 C2 174.1(6) . . . . ?
Cu2 N2 C6 C2 9.7(9) . . . . ?
N1 C2 C6 N2 3.8(11) . . . . ?
C3 C2 C6 N2 -169.4(6) . . . . ?
C5 C1 C7 C8 -25.2(8) . . . . ?
C13 C1 C7 C8 91.3(7) . . . . ?
C19 C1 C7 C8 -148.3(6) . . . . ?
C5 C1 C7 C12 161.9(6) . . . . ?
C13 C1 C7 C12 -81.5(7) . . . . ?
C19 C1 C7 C12 38.8(8) . . . . ?
C12 C7 C8 C9 -4.5(10) . . . . ?
C1 C7 C8 C9 -177.3(6) . . . . ?
C7 C8 C9 C10 2.6(11) . . . . ?
C8 C9 C10 C11 -0.5(12) . . . . ?
C9 C10 C11 C12 0.4(13) . . . . ?
C10 C11 C12 C7 -2.3(12) . . . . ?
C8 C7 C12 C11 4.4(11) . . . . ?
C1 C7 C12 C11 177.4(7) . . . . ?
C5 C1 C13 C14 123.5(7) . . . . ?
C19 C1 C13 C14 -111.8(7) . . . . ?
C7 C1 C13 C14 5.4(9) . . . . ?
C5 C1 C13 C18 -54.7(7) . . . . ?
C19 C1 C13 C18 69.9(7) . . . . ?
C7 C1 C13 C18 -172.8(6) . . . . ?
C18 C13 C14 C15 2.0(11) . . . . ?
C1 C13 C14 C15 -176.3(7) . . . . ?
C13 C14 C15 C16 -1.8(12) . . . . ?
C14 C15 C16 C17 1.3(12) . . . . ?
C15 C16 C17 C18 -1.1(11) . . . . ?
C16 C17 C18 C13 1.3(11) . . . . ?
C14 C13 C18 C17 -1.8(11) . . . . ?
C1 C13 C18 C17 176.6(6) . . . . ?
C5 C1 C19 C20 117.8(7) . . . . ?
C13 C1 C19 C20 -3.0(8) . . . . ?
C7 C1 C19 C20 -121.9(6) . . . . ?
C5 C1 C19 C24 -67.0(7) . . . . ?
C13 C1 C19 C24 172.1(5) . . . . ?
C7 C1 C19 C24 53.3(7) . . . . ?
C24 C19 C20 C21 0.9(9) . . . . ?
C1 C19 C20 C21 176.1(6) . . . . ?
C19 C20 C21 C22 -0.5(10) . . . . ?
C20 C21 C22 C23 -0.6(10) . . . . ?
C21 C22 C23 C24 1.4(9) . . . . ?
C20 C19 C24 C23 -0.1(9) . . . . ?
C1 C19 C24 C23 -175.5(5) . . . . ?
C22 C23 C24 C19 -1.0(9) . . . . ?
C6 N2 C25 C26 113.5(7) . . . . ?
Cu2 N2 C25 C26 -80.9(7) . . . . ?
C6 N2 C25 C30 -67.9(8) . . . . ?
Cu2 N2 C25 C30 97.8(7) . . . . ?
C30 C25 C26 C27 6.1(11) . . . . ?
N2 C25 C26 C27 -175.3(7) . . . . ?
C30 C25 C26 C34 -175.2(7) . . . . ?
N2 C25 C26 C34 3.4(10) . . . . ?
C25 C26 C27 C28 -0.7(12) . . . . ?
C34 C26 C27 C28 -179.5(8) . . . . ?
C26 C27 C28 C29 -4.3(14) . . . . ?
C27 C28 C29 C30 4.1(15) . . . . ?
C26 C25 C30 C29 -6.2(11) . . . . ?
N2 C25 C30 C29 175.2(7) . . . . ?
C26 C25 C30 C31 168.1(7) . . . . ?
N2 C25 C30 C31 -10.5(11) . . . . ?
C28 C29 C30 C25 1.1(12) . . . . ?
C28 C29 C30 C31 -173.3(9) . . . . ?
C25 C30 C31 C32 146.7(8) . . . . ?
C29 C30 C31 C32 -39.3(12) . . . . ?
C25 C30 C31 C33 -88.7(10) . . . . ?
C29 C30 C31 C33 85.3(10) . . . . ?
C25 C26 C34 C35 -99.5(9) . . . . ?
C27 C26 C34 C35 79.2(10) . . . . ?
C25 C26 C34 C36 133.1(8) . . . . ?
C27 C26 C34 C36 -48.2(10) . . . . ?
C41 N3 C38 C39 1.3(7) . . . . ?
Cu1 N3 C38 C39 -149.5(4) . . . . ?
C41 N3 C38 C42 -170.4(6) . . . . ?
Cu1 N3 C38 C42 38.8(8) . . . . ?
N3 C38 C39 C40 -1.5(7) . . . . ?
C42 C38 C39 C40 170.6(6) . . . . ?
C38 C39 C40 C41 1.1(8) . . . . ?
C38 N3 C41 C40 -0.6(7) . . . . ?
Cu1 N3 C41 C40 147.5(5) . . . . ?
C38 N3 C41 C37 171.6(6) . . . . ?
Cu1 N3 C41 C37 -40.3(8) . . . . ?
C39 C40 C41 N3 -0.3(7) . . . . ?
C39 C40 C41 C37 -172.8(6) . . . . ?
C55 C37 C41 N3 152.4(6) . . . . ?
C49 C37 C41 N3 30.2(9) . . . . ?
C43 C37 C41 N3 -89.1(7) . . . . ?
C55 C37 C41 C40 -36.2(8) . . . . ?
C49 C37 C41 C40 -158.5(6) . . . . ?
C43 C37 C41 C40 82.3(7) . . . . ?
C61 N4 C42 C38 178.1(6) . . . . ?
Cu2 N4 C42 C38 7.1(10) . . . . ?
C39 C38 C42 N4 -166.7(6) . . . . ?
N3 C38 C42 N4 3.8(11) . . . . ?
C55 C37 C43 C44 99.0(7) . . . . ?
C41 C37 C43 C44 -16.9(8) . . . . ?
C49 C37 C43 C44 -140.1(6) . . . . ?
C55 C37 C43 C48 -76.1(7) . . . . ?
C41 C37 C43 C48 168.0(6) . . . . ?
C49 C37 C43 C48 44.9(7) . . . . ?
C48 C43 C44 C45 -0.8(10) . . . . ?
C37 C43 C44 C45 -175.8(6) . . . . ?
C43 C44 C45 C46 -1.0(11) . . . . ?
C44 C45 C46 C47 0.9(12) . . . . ?
C45 C46 C47 C48 1.0(12) . . . . ?
C46 C47 C48 C43 -2.9(11) . . . . ?
C44 C43 C48 C47 2.7(10) . . . . ?
C37 C43 C48 C47 178.1(6) . . . . ?
C55 C37 C49 C50 170.2(5) . . . . ?
C41 C37 C49 C50 -70.4(7) . . . . ?
C43 C37 C49 C50 49.8(7) . . . . ?
C55 C37 C49 C54 -5.1(8) . . . . ?
C41 C37 C49 C54 114.2(7) . . . . ?
C43 C37 C49 C54 -125.5(6) . . . . ?
C54 C49 C50 C51 2.2(9) . . . . ?
C37 C49 C50 C51 -173.5(5) . . . . ?
C49 C50 C51 C52 -2.5(9) . . . . ?
C50 C51 C52 C53 1.8(10) . . . . ?
C51 C52 C53 C54 -1.0(11) . . . . ?
C52 C53 C54 C49 0.8(11) . . . . ?
C50 C49 C54 C53 -1.3(10) . . . . ?
C37 C49 C54 C53 174.1(6) . . . . ?
C41 C37 C55 C56 117.8(7) . . . . ?
C49 C37 C55 C56 -118.4(7) . . . . ?
C43 C37 C55 C56 0.2(9) . . . . ?
C41 C37 C55 C60 -57.9(8) . . . . ?
C49 C37 C55 C60 65.9(8) . . . . ?
C43 C37 C55 C60 -175.5(6) . . . . ?
C60 C55 C56 C57 0.1(11) . . . . ?
C37 C55 C56 C57 -175.6(7) . . . . ?
C55 C56 C57 C58 -1.2(12) . . . . ?
C56 C57 C58 C59 3.0(13) . . . . ?
C57 C58 C59 C60 -3.5(12) . . . . ?
C58 C59 C60 C55 2.4(11) . . . . ?
C56 C55 C60 C59 -0.7(11) . . . . ?
C37 C55 C60 C59 175.2(7) . . . . ?
C42 N4 C61 C66 -86.7(8) . . . . ?
Cu2 N4 C61 C66 85.2(7) . . . . ?
C42 N4 C61 C62 99.0(8) . . . . ?
Cu2 N4 C61 C62 -89.1(7) . . . . ?
C66 C61 C62 C63 3.3(12) . . . . ?
N4 C61 C62 C63 177.4(7) . . . . ?
C66 C61 C62 C70 -173.4(8) . . . . ?
N4 C61 C62 C70 0.7(11) . . . . ?
C61 C62 C63 C64 -5.2(13) . . . . ?
C70 C62 C63 C64 171.5(9) . . . . ?
C62 C63 C64 C65 4.9(15) . . . . ?
C63 C64 C65 C66 -2.4(15) . . . . ?
C62 C61 C66 C65 -1.0(12) . . . . ?
N4 C61 C66 C65 -175.1(7) . . . . ?
C62 C61 C66 C67 179.4(8) . . . . ?
N4 C61 C66 C67 5.3(12) . . . . ?
C64 C65 C66 C61 0.5(13) . . . . ?
C64 C65 C66 C67 -179.8(9) . . . . ?
C61 C66 C67 C68 114.4(11) . . . . ?
C65 C66 C67 C68 -65.2(12) . . . . ?
C61 C66 C67 C69 -121.0(10) . . . . ?
C65 C66 C67 C69 59.4(12) . . . . ?
C63 C62 C70 C71 -90.1(10) . . . . ?
C61 C62 C70 C71 86.4(10) . . . . ?
C63 C62 C70 C72 37.4(13) . . . . ?
C61 C62 C70 C72 -146.1(9) . . . . ?

_refine_diff_density_max         4.394
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.166


# SQUEEZE RESULTS (Version =  90518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.043 0.959 0.027 9 0 ' '
2 0.500 0.000 0.000 611 11 ' '
3 0.945 0.052 0.966 7 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1d
_database_code_depnum_ccdc_archive 'CCDC 2243572'
loop_
_audit_author_name
_audit_author_address
'Tiago Cruz'
;Centro de Quimica Estrutural, Instituto Superior Tecnico, Universidade de Lisboa
Portugal
;
_audit_update_record             
;
2023-02-21 deposited with the CCDC.	2023-05-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT990_1d                  
;
PROBLEM: Deprecated .res/.hkl Input Style SQUEEZE Job ...          ! Note
RESPONSE: The structure contained highly disordered toluene solvate molecules in an intermediate electron density map and, therefore, the SQUEEZE routine, included in PLATON, was included, since no appropriate disorder model could be applied.
;
# Added during the CSD deposition process: Tuesday 21 February 2023 09:57 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C50 H56 Cu2 N4 O4'
_chemical_formula_sum            'C50 H56 Cu2 N4 O4'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      150
_chemical_formula_weight         904.06

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_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.
;

_cell_length_a                   10.5418(9)
_cell_length_b                   11.9349(11)
_cell_length_c                   21.971(2)
_cell_angle_alpha                83.347(6)
_cell_angle_beta                 80.624(6)
_cell_angle_gamma                80.833(5)
_cell_volume                     2681.0(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150
_cell_measurement_reflns_used    1588
_cell_measurement_theta_min      2.93
_cell_measurement_theta_max      19.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.120
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.834
_shelx_estimated_absorpt_T_min   0.936
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9920
_diffrn_reflns_av_unetI/netI     0.1698
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.736
_diffrn_reflns_theta_max         25.826
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             9920
_reflns_number_gt                5305
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    enCIFer
_computing_publication_material  ORTEP
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1340P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         9920
_refine_ls_number_parameters     554
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1427
_refine_ls_R_factor_gt           0.0755
_refine_ls_wR_factor_ref         0.2177
_refine_ls_wR_factor_gt          0.1878
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_restrained_S_all      0.864
_refine_ls_shift/su_max          0.021
_refine_ls_shift/su_mean         0.001

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 0.27562(7) -0.07785(6) 0.23045(3) 0.0211(2) Uani 1 1 d . . . . .
Cu2 Cu 0.16790(6) 0.11118(6) 0.19183(3) 0.0215(2) Uani 1 1 d . . . . .
O1 O 0.2423(4) -0.4781(3) 0.2131(2) 0.0344(11) Uani 1 1 d . . . . .
O2 O 0.4065(4) -0.1473(3) 0.1184(2) 0.0286(10) Uani 1 1 d . . . . .
O3 O 0.3126(4) 0.4329(3) 0.0575(2) 0.0321(11) Uani 1 1 d . . . . .
O4 O 0.2303(4) 0.0590(4) 0.0598(2) 0.0322(11) Uani 1 1 d . . . . .
N1 N 0.1622(4) -0.1466(4) 0.1949(2) 0.0186(11) Uani 1 1 d . . . . .
N2 N -0.0028(4) 0.0821(4) 0.2234(2) 0.0232(12) Uani 1 1 d . . . . .
N3 N 0.3339(4) 0.1441(4) 0.1567(2) 0.0183(11) Uani 1 1 d . . . . .
N4 N 0.3922(5) -0.0163(4) 0.2691(2) 0.0239(12) Uani 1 1 d . . . . .
C1 C 0.3240(6) -0.3148(5) 0.1639(3) 0.0228(14) Uani 1 1 d . . . . .
C2 C 0.0304(6) -0.1134(5) 0.1949(3) 0.0263(15) Uani 1 1 d . . . . .
C3 C -0.0217(6) -0.2011(5) 0.1738(3) 0.0281(15) Uani 1 1 d . . . . .
H3 H -0.108490 -0.201120 0.170343 0.034 Uiso 1 1 calc R U . . .
C4 C 0.0797(6) -0.2871(5) 0.1592(3) 0.0305(16) Uani 1 1 d . . . . .
H4 H 0.074567 -0.355142 0.143571 0.037 Uiso 1 1 calc R U . . .
C5 C 0.1914(6) -0.2514(5) 0.1727(3) 0.0231(14) Uani 1 1 d . . . . .
C6 C -0.0450(5) -0.0104(5) 0.2138(3) 0.0222(14) Uani 1 1 d . . . . .
C7 C 0.4325(5) -0.2628(5) 0.1327(3) 0.0230(14) Uani 1 1 d . . . . .
C8 C 0.5520(6) -0.3253(6) 0.1185(3) 0.0307(16) Uani 1 1 d . . . . .
H8 H 0.621208 -0.289998 0.097523 0.037 Uiso 1 1 calc R U . . .
C9 C 0.5695(6) -0.4408(6) 0.1354(3) 0.0347(17) Uani 1 1 d . . . . .
H9 H 0.650907 -0.482809 0.125059 0.042 Uiso 1 1 calc R U . . .
C10 C 0.4712(6) -0.4954(5) 0.1667(3) 0.0305(16) Uani 1 1 d . . . . .
H10 H 0.485783 -0.573431 0.177770 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3457(6) -0.4321(5) 0.1824(3) 0.0262(14) Uani 1 1 d . . . . .
C12 C 0.2610(8) -0.5967(6) 0.2337(4) 0.047(2) Uani 1 1 d . . . . .
H12A H 0.287033 -0.640258 0.198498 0.071 Uiso 1 1 calc R U . . .
H12B H 0.181260 -0.617773 0.256447 0.071 Uiso 1 1 calc R U . . .
H12C H 0.327351 -0.611791 0.259940 0.071 Uiso 1 1 calc R U . . .
C13 C 0.5085(6) -0.0922(6) 0.0832(3) 0.0393(18) Uani 1 1 d . . . . .
H13A H 0.580881 -0.102480 0.105807 0.059 Uiso 1 1 calc R U . . .
H13B H 0.478386 -0.012307 0.075796 0.059 Uiso 1 1 calc R U . . .
H13C H 0.535220 -0.124689 0.044395 0.059 Uiso 1 1 calc R U . . .
C14 C -0.1050(6) 0.1645(5) 0.2519(3) 0.0294(15) Uani 1 1 d . . . . .
C15 C -0.1715(7) 0.1351(6) 0.3107(3) 0.0375(18) Uani 1 1 d . . . . .
C16 C -0.2773(8) 0.2119(7) 0.3339(4) 0.063(3) Uani 1 1 d . . . . .
H16 H -0.325567 0.192051 0.371904 0.075 Uiso 1 1 calc R U . . .
C17 C -0.3133(9) 0.3169(7) 0.3025(4) 0.069(3) Uani 1 1 d . . . . .
H17 H -0.384789 0.366595 0.318600 0.083 Uiso 1 1 calc R U . . .
C18 C -0.2392(8) 0.3453(6) 0.2463(4) 0.052(2) Uani 1 1 d . . . . .
H18 H -0.261307 0.416087 0.225198 0.063 Uiso 1 1 calc R U . . .
C19 C -0.1337(6) 0.2727(5) 0.2204(3) 0.0322(16) Uani 1 1 d . . . . .
C20 C -0.0608(6) 0.3069(5) 0.1578(3) 0.0281(15) Uani 1 1 d . . . . .
H20 H 0.024306 0.259206 0.153618 0.034 Uiso 1 1 calc R U . . .
C21 C -0.1318(7) 0.2816(6) 0.1075(3) 0.0397(18) Uani 1 1 d . . . . .
H21A H -0.138347 0.201671 0.111381 0.060 Uiso 1 1 calc R U . . .
H21B H -0.084662 0.302307 0.067664 0.060 Uiso 1 1 calc R U . . .
H21C H -0.217263 0.324649 0.111584 0.060 Uiso 1 1 calc R U . . .
C22 C -0.0377(6) 0.4309(6) 0.1499(4) 0.0388(18) Uani 1 1 d . . . . .
H22A H -0.118162 0.479716 0.146005 0.058 Uiso 1 1 calc R U . . .
H22B H 0.023798 0.443446 0.113341 0.058 Uiso 1 1 calc R U . . .
H22C H -0.004110 0.447523 0.185409 0.058 Uiso 1 1 calc R U . . .
C23 C -0.1341(7) 0.0282(6) 0.3514(3) 0.0397(18) Uani 1 1 d . . . . .
H23 H -0.047331 -0.007505 0.334344 0.048 Uiso 1 1 calc R U . . .
C24 C -0.2258(8) -0.0561(7) 0.3569(4) 0.063(3) Uani 1 1 d . . . . .
H24A H -0.311404 -0.021809 0.373275 0.095 Uiso 1 1 calc R U . . .
H24B H -0.198371 -0.120973 0.384307 0.095 Uiso 1 1 calc R U . . .
H24C H -0.226890 -0.080061 0.316827 0.095 Uiso 1 1 calc R U . . .
C25 C -0.1316(9) 0.0550(8) 0.4195(4) 0.071(3) Uani 1 1 d . . . . .
H25A H -0.218591 0.064949 0.441376 0.107 Uiso 1 1 calc R U . . .
H25B H -0.094175 0.123559 0.418569 0.107 Uiso 1 1 calc R U . . .
H25C H -0.080350 -0.007120 0.440174 0.107 Uiso 1 1 calc R U . . .
C26 C 0.2691(5) 0.2464(5) 0.0572(3) 0.0223(14) Uani 1 1 d . . . . .
C27 C 0.4452(5) 0.1276(5) 0.1839(3) 0.0210(13) Uani 1 1 d . . . . .
C28 C 0.5409(5) 0.1817(5) 0.1476(3) 0.0277(15) Uani 1 1 d . . . . .
H28 H 0.623766 0.183603 0.156574 0.033 Uiso 1 1 calc R U . . .
C29 C 0.4898(6) 0.2329(5) 0.0951(3) 0.0285(15) Uani 1 1 d . . . . .
H29 H 0.531570 0.275437 0.061895 0.034 Uiso 1 1 calc R U . . .
C30 C 0.3634(5) 0.2078(5) 0.1023(3) 0.0213(13) Uani 1 1 d . . . . .
C31 C 0.4626(5) 0.0605(5) 0.2406(3) 0.0235(14) Uani 1 1 d . . . . .
C32 C 0.2068(5) 0.1688(5) 0.0341(3) 0.0237(14) Uani 1 1 d . . . . .
C33 C 0.1297(6) 0.2020(6) -0.0120(3) 0.0311(16) Uani 1 1 d . . . . .
H33 H 0.090128 0.149206 -0.027344 0.037 Uiso 1 1 calc R U . . .
C34 C 0.1126(6) 0.3170(6) -0.0349(3) 0.0299(15) Uani 1 1 d . . . . .
H34 H 0.061338 0.340473 -0.065969 0.036 Uiso 1 1 calc R U . . .
C35 C 0.1701(6) 0.3959(5) -0.0122(3) 0.0296(15) Uani 1 1 d . . . . .
H35 H 0.155488 0.472344 -0.026961 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2499(5) 0.3611(5) 0.0328(3) 0.0200(13) Uani 1 1 d . . . . .
C37 C 0.3116(7) 0.5453(5) 0.0284(3) 0.0370(17) Uani 1 1 d . . . . .
H37A H 0.342115 0.542484 -0.015139 0.055 Uiso 1 1 calc R U . . .
H37B H 0.367236 0.584215 0.046348 0.055 Uiso 1 1 calc R U . . .
H37C H 0.224594 0.585344 0.034128 0.055 Uiso 1 1 calc R U . . .
C38 C 0.1701(8) -0.0256(6) 0.0383(3) 0.0437(19) Uani 1 1 d . . . . .
H38A H 0.077530 -0.003920 0.044316 0.066 Uiso 1 1 calc R U . . .
H38B H 0.191478 -0.097829 0.061254 0.066 Uiso 1 1 calc R U . . .
H38C H 0.200867 -0.031710 -0.004905 0.066 Uiso 1 1 calc R U . . .
C39 C 0.4147(5) -0.0578(5) 0.3309(3) 0.0222(14) Uani 1 1 d . . . . .
C40 C 0.3802(6) 0.0151(6) 0.3775(3) 0.0299(15) Uani 1 1 d . . . . .
C41 C 0.4025(7) -0.0279(6) 0.4367(3) 0.0387(17) Uani 1 1 d . . . . .
H41 H 0.379892 0.019921 0.468469 0.046 Uiso 1 1 calc R U . . .
C42 C 0.4567(7) -0.1384(6) 0.4501(3) 0.0390(18) Uani 1 1 d . . . . .
H42 H 0.471335 -0.164615 0.490275 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4893(7) -0.2100(6) 0.4035(3) 0.0367(17) Uani 1 1 d . . . . .
H43 H 0.525274 -0.285224 0.412834 0.044 Uiso 1 1 calc R U . . .
C44 C 0.4702(6) -0.1734(5) 0.3431(3) 0.0280(15) Uani 1 1 d . . . . .
C45 C 0.5100(6) -0.2497(5) 0.2917(3) 0.0318(16) Uani 1 1 d . . . . .
H45 H 0.447935 -0.226760 0.262247 0.038 Uiso 1 1 calc R U . . .
C46 C 0.5068(8) -0.3754(6) 0.3117(3) 0.049(2) Uani 1 1 d . . . . .
H46A H 0.578792 -0.405023 0.333411 0.074 Uiso 1 1 calc R U . . .
H46B H 0.512655 -0.415947 0.275839 0.074 Uiso 1 1 calc R U . . .
H46C H 0.426951 -0.384823 0.338531 0.074 Uiso 1 1 calc R U . . .
C47 C 0.6442(7) -0.2345(7) 0.2564(4) 0.050(2) Uani 1 1 d . . . . .
H47A H 0.644692 -0.156273 0.240307 0.074 Uiso 1 1 calc R U . . .
H47B H 0.664539 -0.282224 0.222857 0.074 Uiso 1 1 calc R U . . .
H47C H 0.707791 -0.255456 0.283963 0.074 Uiso 1 1 calc R U . . .
C48 C 0.3106(7) 0.1349(6) 0.3664(4) 0.0420(19) Uani 1 1 d . . . . .
H48 H 0.344142 0.162609 0.324025 0.050 Uiso 1 1 calc R U . . .
C49 C 0.1698(10) 0.1346(10) 0.3680(6) 0.100(4) Uani 1 1 d . . . . .
H49A H 0.132992 0.104885 0.408392 0.150 Uiso 1 1 calc R U . . .
H49B H 0.156738 0.087732 0.337551 0.150 Uiso 1 1 calc R U . . .
H49C H 0.128188 0.211071 0.359179 0.150 Uiso 1 1 calc R U . . .
C50 C 0.3289(12) 0.2224(9) 0.4077(6) 0.109(5) Uani 1 1 d . . . . .
H50A H 0.300048 0.297459 0.389720 0.164 Uiso 1 1 calc R U . . .
H50B H 0.419227 0.215921 0.411688 0.164 Uiso 1 1 calc R U . . .
H50C H 0.279183 0.209312 0.447859 0.164 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 1.865(5) . ?
Cu1 N4 1.882(5) . ?
Cu1 Cu2 2.4806(10) . ?
Cu2 N3 1.877(5) . ?
Cu2 N2 1.891(5) . ?
O1 C11 1.345(7) . ?
O1 C12 1.428(7) . ?
O2 C7 1.371(7) . ?
O2 C13 1.423(7) . ?
O3 C36 1.369(7) . ?
O3 C37 1.417(7) . ?
O4 C32 1.367(7) . ?
O4 C38 1.435(7) . ?
N1 C5 1.367(7) . ?
N1 C2 1.383(7) . ?
N2 C6 1.305(7) . ?
N2 C14 1.451(7) . ?
N3 C30 1.359(7) . ?
N3 C27 1.378(7) . ?
N4 C31 1.311(8) . ?
N4 C39 1.433(7) . ?
C1 C11 1.405(8) . ?
C1 C7 1.427(8) . ?
C1 C5 1.474(8) . ?
C2 C3 1.412(8) . ?
C2 C6 1.419(8) . ?
C3 C4 1.383(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.399(8) . ?
C4 H4 0.9300 . ?
C7 C8 1.367(8) . ?
C8 C9 1.377(9) . ?
C8 H8 0.9300 . ?
C9 C10 1.360(9) . ?
C9 H9 0.9300 . ?
C10 C11 1.426(8) . ?
C10 H10 0.9300 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.400(9) . ?
C14 C19 1.406(9) . ?
C15 C16 1.394(9) . ?
C15 C23 1.508(9) . ?
C16 C17 1.387(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(11) . ?
C17 H17 0.9300 . ?
C18 C19 1.383(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.508(9) . ?
C20 C21 1.513(10) . ?
C20 C22 1.523(9) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.484(10) . ?
C23 C25 1.571(12) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C32 1.400(8) . ?
C26 C36 1.407(8) . ?
C26 C30 1.500(8) . ?
C27 C28 1.377(8) . ?
C27 C31 1.423(8) . ?
C28 C29 1.389(9) . ?
C28 H28 0.9300 . ?
C29 C30 1.392(8) . ?
C29 H29 0.9300 . ?
C32 C33 1.383(8) . ?
C33 C34 1.400(9) . ?
C33 H33 0.9300 . ?
C34 C35 1.375(9) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(8) . ?
C35 H35 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.387(9) . ?
C39 C44 1.424(8) . ?
C40 C41 1.384(9) . ?
C40 C48 1.511(9) . ?
C41 C42 1.370(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.376(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.385(9) . ?
C43 H43 0.9300 . ?
C44 C45 1.498(9) . ?
C45 C46 1.518(9) . ?
C45 C47 1.525(9) . ?
C45 H45 0.9800 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 C49 1.480(12) . ?
C48 C50 1.514(12) . ?
C48 H48 0.9800 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?

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 176.7(2) . . ?
N1 Cu1 Cu2 89.07(14) . . ?
N4 Cu1 Cu2 94.04(15) . . ?
N3 Cu2 N2 176.9(2) . . ?
N3 Cu2 Cu1 87.19(14) . . ?
N2 Cu2 Cu1 95.20(14) . . ?
C11 O1 C12 117.8(5) . . ?
C7 O2 C13 117.2(4) . . ?
C36 O3 C37 117.2(5) . . ?
C32 O4 C38 117.9(5) . . ?
C5 N1 C2 106.6(5) . . ?
C5 N1 Cu1 124.8(4) . . ?
C2 N1 Cu1 127.8(4) . . ?
C6 N2 C14 112.7(5) . . ?
C6 N2 Cu2 122.0(4) . . ?
C14 N2 Cu2 124.6(4) . . ?
C30 N3 C27 105.0(5) . . ?
C30 N3 Cu2 125.9(4) . . ?
C27 N3 Cu2 128.2(4) . . ?
C31 N4 C39 116.3(5) . . ?
C31 N4 Cu1 122.7(4) . . ?
C39 N4 Cu1 120.9(4) . . ?
C11 C1 C7 117.6(5) . . ?
C11 C1 C5 120.2(5) . . ?
C7 C1 C5 122.0(5) . . ?
N1 C2 C3 108.8(5) . . ?
N1 C2 C6 127.5(6) . . ?
C3 C2 C6 123.7(5) . . ?
C4 C3 C2 107.6(5) . . ?
C4 C3 H3 126.2 . . ?
C2 C3 H3 126.2 . . ?
C3 C4 C5 106.4(5) . . ?
C3 C4 H4 126.8 . . ?
C5 C4 H4 126.8 . . ?
N1 C5 C4 110.7(5) . . ?
N1 C5 C1 123.2(5) . . ?
C4 C5 C1 126.1(5) . . ?
N2 C6 C2 127.4(5) . . ?
C8 C7 O2 123.7(6) . . ?
C8 C7 C1 121.5(6) . . ?
O2 C7 C1 114.8(5) . . ?
C7 C8 C9 119.7(6) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 H8 120.2 . . ?
C10 C9 C8 121.9(6) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.6(6) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
O1 C11 C1 116.2(5) . . ?
O1 C11 C10 124.1(5) . . ?
C1 C11 C10 119.7(6) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C19 121.4(6) . . ?
C15 C14 N2 119.3(5) . . ?
C19 C14 N2 119.3(6) . . ?
C16 C15 C14 117.5(6) . . ?
C16 C15 C23 117.7(6) . . ?
C14 C15 C23 124.7(6) . . ?
C15 C16 C17 122.4(7) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 117.9(7) . . ?
C18 C17 H17 121.1 . . ?
C16 C17 H17 121.1 . . ?
C19 C18 C17 122.7(7) . . ?
C19 C18 H18 118.7 . . ?
C17 C18 H18 118.7 . . ?
C18 C19 C14 117.7(6) . . ?
C18 C19 C20 119.9(6) . . ?
C14 C19 C20 122.1(5) . . ?
C19 C20 C21 109.5(5) . . ?
C19 C20 C22 113.2(5) . . ?
C21 C20 C22 111.2(5) . . ?
C19 C20 H20 107.6 . . ?
C21 C20 H20 107.6 . . ?
C22 C20 H20 107.6 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C15 113.4(6) . . ?
C24 C23 C25 105.6(7) . . ?
C15 C23 C25 111.5(6) . . ?
C24 C23 H23 108.8 . . ?
C15 C23 H23 108.8 . . ?
C25 C23 H23 108.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C26 C36 117.9(5) . . ?
C32 C26 C30 121.4(5) . . ?
C36 C26 C30 120.4(5) . . ?
N3 C27 C28 110.9(5) . . ?
N3 C27 C31 125.4(5) . . ?
C28 C27 C31 123.7(5) . . ?
C27 C28 C29 106.7(5) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 H28 126.6 . . ?
C28 C29 C30 106.1(5) . . ?
C28 C29 H29 126.9 . . ?
C30 C29 H29 126.9 . . ?
N3 C30 C29 111.2(5) . . ?
N3 C30 C26 123.3(5) . . ?
C29 C30 C26 125.5(6) . . ?
N4 C31 C27 127.1(5) . . ?
O4 C32 C33 123.6(6) . . ?
O4 C32 C26 114.7(5) . . ?
C33 C32 C26 121.8(6) . . ?
C32 C33 C34 118.5(6) . . ?
C32 C33 H33 120.7 . . ?
C34 C33 H33 120.7 . . ?
C35 C34 C33 121.2(6) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.8(6) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
O3 C36 C35 124.0(5) . . ?
O3 C36 C26 115.2(5) . . ?
C35 C36 C26 120.8(6) . . ?
O3 C37 H37A 109.5 . . ?
O3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O4 C38 H38A 109.5 . . ?
O4 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O4 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N4 119.3(5) . . ?
C40 C39 C44 121.5(6) . . ?
N4 C39 C44 119.2(5) . . ?
C39 C40 C41 117.8(6) . . ?
C39 C40 C48 122.1(6) . . ?
C41 C40 C48 120.0(6) . . ?
C42 C41 C40 122.4(7) . . ?
C42 C41 H41 118.8 . . ?
C40 C41 H41 118.8 . . ?
C43 C42 C41 119.2(7) . . ?
C43 C42 H42 120.4 . . ?
C41 C42 H42 120.4 . . ?
C42 C43 C44 121.9(6) . . ?
C42 C43 H43 119.1 . . ?
C44 C43 H43 119.1 . . ?
C43 C44 C39 117.2(6) . . ?
C43 C44 C45 122.2(6) . . ?
C39 C44 C45 120.6(6) . . ?
C44 C45 C46 114.6(6) . . ?
C44 C45 C47 112.0(6) . . ?
C46 C45 C47 108.9(6) . . ?
C44 C45 H45 107.0 . . ?
C46 C45 H45 107.0 . . ?
C47 C45 H45 107.0 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C49 C48 C50 108.7(8) . . ?
C49 C48 C40 110.9(7) . . ?
C50 C48 C40 117.5(6) . . ?
C49 C48 H48 106.3 . . ?
C50 C48 H48 106.3 . . ?
C40 C48 H48 106.3 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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 149.9(5) . . . . ?
Cu2 Cu1 N1 C2 -41.8(5) . . . . ?
Cu1 Cu2 N2 C6 -49.7(5) . . . . ?
Cu1 Cu2 N2 C14 140.0(5) . . . . ?
Cu1 Cu2 N3 C30 145.1(4) . . . . ?
Cu1 Cu2 N3 C27 -47.3(5) . . . . ?
Cu2 Cu1 N4 C31 -50.3(5) . . . . ?
Cu2 Cu1 N4 C39 134.0(4) . . . . ?
C5 N1 C2 C3 1.5(7) . . . . ?
Cu1 N1 C2 C3 -168.5(4) . . . . ?
C5 N1 C2 C6 -179.7(6) . . . . ?
Cu1 N1 C2 C6 10.3(9) . . . . ?
N1 C2 C3 C4 -1.6(7) . . . . ?
C6 C2 C3 C4 179.5(6) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C2 N1 C5 C4 -0.9(7) . . . . ?
Cu1 N1 C5 C4 169.5(4) . . . . ?
C2 N1 C5 C1 178.4(6) . . . . ?
Cu1 N1 C5 C1 -11.3(8) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C3 C4 C5 C1 -179.3(6) . . . . ?
C11 C1 C5 N1 136.3(6) . . . . ?
C7 C1 C5 N1 -48.6(9) . . . . ?
C11 C1 C5 C4 -44.6(9) . . . . ?
C7 C1 C5 C4 130.5(7) . . . . ?
C14 N2 C6 C2 -170.5(6) . . . . ?
Cu2 N2 C6 C2 18.1(9) . . . . ?
N1 C2 C6 N2 14.3(11) . . . . ?
C3 C2 C6 N2 -167.0(6) . . . . ?
C13 O2 C7 C8 4.4(9) . . . . ?
C13 O2 C7 C1 -175.5(6) . . . . ?
C11 C1 C7 C8 3.0(9) . . . . ?
C5 C1 C7 C8 -172.3(6) . . . . ?
C11 C1 C7 O2 -177.1(5) . . . . ?
C5 C1 C7 O2 7.6(8) . . . . ?
O2 C7 C8 C9 179.1(6) . . . . ?
C1 C7 C8 C9 -1.0(10) . . . . ?
C7 C8 C9 C10 -0.8(10) . . . . ?
C8 C9 C10 C11 0.4(10) . . . . ?
C12 O1 C11 C1 -178.8(6) . . . . ?
C12 O1 C11 C10 3.0(9) . . . . ?
C7 C1 C11 O1 178.4(5) . . . . ?
C5 C1 C11 O1 -6.2(9) . . . . ?
C7 C1 C11 C10 -3.3(9) . . . . ?
C5 C1 C11 C10 172.1(5) . . . . ?
C9 C10 C11 O1 179.8(6) . . . . ?
C9 C10 C11 C1 1.7(9) . . . . ?
C6 N2 C14 C15 61.9(8) . . . . ?
Cu2 N2 C14 C15 -127.0(6) . . . . ?
C6 N2 C14 C19 -119.2(7) . . . . ?
Cu2 N2 C14 C19 51.9(8) . . . . ?
C19 C14 C15 C16 7.3(11) . . . . ?
N2 C14 C15 C16 -173.8(7) . . . . ?
C19 C14 C15 C23 -170.6(7) . . . . ?
N2 C14 C15 C23 8.2(11) . . . . ?
C14 C15 C16 C17 -3.5(14) . . . . ?
C23 C15 C16 C17 174.6(8) . . . . ?
C15 C16 C17 C18 -0.7(15) . . . . ?
C16 C17 C18 C19 1.2(15) . . . . ?
C17 C18 C19 C14 2.5(13) . . . . ?
C17 C18 C19 C20 177.3(8) . . . . ?
C15 C14 C19 C18 -6.9(11) . . . . ?
N2 C14 C19 C18 174.3(6) . . . . ?
C15 C14 C19 C20 178.4(6) . . . . ?
N2 C14 C19 C20 -0.4(10) . . . . ?
C18 C19 C20 C21 -81.9(8) . . . . ?
C14 C19 C20 C21 92.7(7) . . . . ?
C18 C19 C20 C22 42.8(9) . . . . ?
C14 C19 C20 C22 -142.6(6) . . . . ?
C16 C15 C23 C24 73.1(10) . . . . ?
C14 C15 C23 C24 -109.0(8) . . . . ?
C16 C15 C23 C25 -45.9(10) . . . . ?
C14 C15 C23 C25 132.1(8) . . . . ?
C30 N3 C27 C28 1.1(7) . . . . ?
Cu2 N3 C27 C28 -168.5(4) . . . . ?
C30 N3 C27 C31 -176.7(5) . . . . ?
Cu2 N3 C27 C31 13.7(8) . . . . ?
N3 C27 C28 C29 -0.9(7) . . . . ?
C31 C27 C28 C29 176.9(6) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C27 N3 C30 C29 -0.8(6) . . . . ?
Cu2 N3 C30 C29 169.1(4) . . . . ?
C27 N3 C30 C26 -179.8(5) . . . . ?
Cu2 N3 C30 C26 -9.9(8) . . . . ?
C28 C29 C30 N3 0.3(7) . . . . ?
C28 C29 C30 C26 179.2(6) . . . . ?
C32 C26 C30 N3 -54.7(8) . . . . ?
C36 C26 C30 N3 131.2(6) . . . . ?
C32 C26 C30 C29 126.5(7) . . . . ?
C36 C26 C30 C29 -47.6(9) . . . . ?
C39 N4 C31 C27 -169.3(5) . . . . ?
Cu1 N4 C31 C27 14.8(8) . . . . ?
N3 C27 C31 N4 16.9(10) . . . . ?
C28 C27 C31 N4 -160.6(6) . . . . ?
C38 O4 C32 C33 -0.9(9) . . . . ?
C38 O4 C32 C26 -179.9(6) . . . . ?
C36 C26 C32 O4 179.8(5) . . . . ?
C30 C26 C32 O4 5.5(8) . . . . ?
C36 C26 C32 C33 0.7(9) . . . . ?
C30 C26 C32 C33 -173.5(6) . . . . ?
O4 C32 C33 C34 -180.0(6) . . . . ?
C26 C32 C33 C34 -1.1(9) . . . . ?
C32 C33 C34 C35 -0.4(9) . . . . ?
C33 C34 C35 C36 2.0(9) . . . . ?
C37 O3 C36 C35 -10.1(8) . . . . ?
C37 O3 C36 C26 171.2(5) . . . . ?
C34 C35 C36 O3 179.0(5) . . . . ?
C34 C35 C36 C26 -2.4(9) . . . . ?
C32 C26 C36 O3 179.7(5) . . . . ?
C30 C26 C36 O3 -6.0(8) . . . . ?
C32 C26 C36 C35 1.0(9) . . . . ?
C30 C26 C36 C35 175.3(5) . . . . ?
C31 N4 C39 C40 67.8(7) . . . . ?
Cu1 N4 C39 C40 -116.2(6) . . . . ?
C31 N4 C39 C44 -113.1(6) . . . . ?
Cu1 N4 C39 C44 62.8(7) . . . . ?
N4 C39 C40 C41 179.6(6) . . . . ?
C44 C39 C40 C41 0.6(9) . . . . ?
N4 C39 C40 C48 4.5(9) . . . . ?
C44 C39 C40 C48 -174.6(6) . . . . ?
C39 C40 C41 C42 0.0(10) . . . . ?
C48 C40 C41 C42 175.2(6) . . . . ?
C40 C41 C42 C43 -0.6(11) . . . . ?
C41 C42 C43 C44 0.7(11) . . . . ?
C42 C43 C44 C39 -0.1(10) . . . . ?
C42 C43 C44 C45 177.7(7) . . . . ?
C40 C39 C44 C43 -0.5(9) . . . . ?
N4 C39 C44 C43 -179.5(5) . . . . ?
C40 C39 C44 C45 -178.3(6) . . . . ?
N4 C39 C44 C45 2.6(9) . . . . ?
C43 C44 C45 C46 29.6(9) . . . . ?
C39 C44 C45 C46 -152.7(6) . . . . ?
C43 C44 C45 C47 -95.0(8) . . . . ?
C39 C44 C45 C47 82.7(7) . . . . ?
C39 C40 C48 C49 80.5(9) . . . . ?
C41 C40 C48 C49 -94.5(9) . . . . ?
C39 C40 C48 C50 -153.6(8) . . . . ?
C41 C40 C48 C50 31.4(11) . . . . ?

_refine_diff_density_max         0.997
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.112


# SQUEEZE RESULTS (Version =  90518)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.038 0.500 0.500 648 215 ' '
2 0.220 0.012 0.881 25 9 ' '
3 0.780 0.988 0.119 25 9 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
