# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_jk1211
_database_code_depnum_ccdc_archive 'CCDC 2281130'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H40 Cu N5, 0.5 (C2 H3 N)'
_chemical_formula_sum            'C35 H41.50 Cu N5.50'
_exptl_crystal_recrystallization_method 'cooling MeCN solution at -30 °C'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         602.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, y, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'x, -y, z-1/2'
'-x-1/2, y-1/2, 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                   14.32746(7)
_cell_length_b                   12.45283(5)
_cell_length_c                   34.81445(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6211.50(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    71881
_cell_measurement_theta_min      3.9880
_cell_measurement_theta_max      79.5270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_F_000             2552
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.137
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.039
_exptl_absorpt_coefficient_mu    1.236
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            118176
_diffrn_reflns_av_unetI/netI     0.0144
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.996
_diffrn_reflns_theta_max         80.026
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6760
_reflns_number_gt                6518
_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       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0416P)²+3.4687P] 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         6760
_refine_ls_number_parameters     383
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0843
_refine_ls_wR_factor_gt          0.0836
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.039
_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 0.54189(2) 0.45831(2) 0.59762(2) 0.01845(7) Uani 1 1 d . . . . .
N1 N 0.43833(7) 0.56136(8) 0.58008(3) 0.0193(2) Uani 1 1 d . . . . .
N2 N 0.54922(7) 0.56905(9) 0.64328(3) 0.0212(2) Uani 1 1 d . . . . .
N3 N 0.63215(7) 0.58214(8) 0.56970(3) 0.0198(2) Uani 1 1 d . . . . .
N4 N 0.33000(8) 0.48929(9) 0.66182(3) 0.0244(2) Uani 1 1 d . . . . .
N5 N 0.55393(7) 0.30660(8) 0.60404(3) 0.0179(2) Uani 1 1 d . . . . .
C11 C 0.56646(10) 0.64377(11) 0.54529(4) 0.0297(3) Uani 1 1 d . . . . .
H11A H 0.564116 0.610312 0.519509 0.036 Uiso 1 1 calc R U . . .
H11B H 0.590542 0.717774 0.542172 0.036 Uiso 1 1 calc R U . . .
C12 C 0.46879(9) 0.64902(10) 0.56139(4) 0.0220(2) Uani 1 1 d . . . . .
C13 C 0.41277(10) 0.73851(11) 0.55576(4) 0.0270(3) Uani 1 1 d . . . . .
H13 H 0.435626 0.799325 0.542234 0.032 Uiso 1 1 calc R U . . .
C14 C 0.32262(11) 0.73724(12) 0.57031(4) 0.0309(3) Uani 1 1 d . . . . .
H14 H 0.281831 0.796141 0.565953 0.037 Uiso 1 1 calc R U . . .
C15 C 0.29281(10) 0.64938(12) 0.59122(4) 0.0291(3) Uani 1 1 d . . . . .
H15 H 0.231982 0.648113 0.602069 0.035 Uiso 1 1 calc R U . . .
C16 C 0.35301(9) 0.56271(11) 0.59618(3) 0.0216(2) Uani 1 1 d . . . . .
C17 C 0.32548(10) 0.46644(11) 0.62006(4) 0.0245(3) Uani 1 1 d . . . . .
H17A H 0.261145 0.444606 0.613230 0.029 Uiso 1 1 calc R U . . .
H17B H 0.367639 0.405776 0.613996 0.029 Uiso 1 1 calc R U . . .
C21 C 0.66549(10) 0.65075(10) 0.60165(4) 0.0268(3) Uani 1 1 d . . . . .
H21A H 0.678037 0.723740 0.591635 0.032 Uiso 1 1 calc R U . . .
H21B H 0.725104 0.621339 0.611451 0.032 Uiso 1 1 calc R U . . .
C22 C 0.59713(9) 0.65882(10) 0.63449(4) 0.0241(3) Uani 1 1 d . . . . .
C23 C 0.58634(10) 0.75295(12) 0.65536(5) 0.0333(3) Uani 1 1 d . . . . .
H23 H 0.620020 0.815833 0.648541 0.040 Uiso 1 1 calc R U . . .
C24 C 0.52546(11) 0.75358(13) 0.68636(5) 0.0391(4) Uani 1 1 d . . . . .
H24 H 0.519434 0.815768 0.701965 0.047 Uiso 1 1 calc R U . . .
C25 C 0.47383(10) 0.66275(13) 0.69421(4) 0.0342(3) Uani 1 1 d . . . . .
H25 H 0.430662 0.662288 0.714921 0.041 Uiso 1 1 calc R U . . .
C26 C 0.48559(9) 0.57157(11) 0.67146(4) 0.0245(3) Uani 1 1 d . . . . .
C27 C 0.42569(10) 0.47278(11) 0.67674(4) 0.0264(3) Uani 1 1 d . . . . .
H27A H 0.454830 0.411487 0.663165 0.032 Uiso 1 1 calc R U . . .
H27B H 0.422503 0.454661 0.704395 0.032 Uiso 1 1 calc R U . . .
C31 C 0.71197(9) 0.53443(10) 0.54686(4) 0.0228(3) Uani 1 1 d . . . . .
C32 C 0.77699(10) 0.62168(12) 0.53071(4) 0.0331(3) Uani 1 1 d . . . . .
H32A H 0.741806 0.668224 0.513226 0.050 Uiso 1 1 calc R U . . .
H32B H 0.828487 0.587760 0.516707 0.050 Uiso 1 1 calc R U . . .
H32C H 0.802116 0.664678 0.551896 0.050 Uiso 1 1 calc R U . . .
C33 C 0.67244(11) 0.46573(13) 0.51418(4) 0.0333(3) Uani 1 1 d . . . . .
H33A H 0.623068 0.419049 0.524214 0.050 Uiso 1 1 calc R U . . .
H33B H 0.722370 0.421580 0.503187 0.050 Uiso 1 1 calc R U . . .
H33C H 0.646595 0.512613 0.494227 0.050 Uiso 1 1 calc R U . . .
C34 C 0.76696(9) 0.45823(10) 0.57286(4) 0.0247(3) Uani 1 1 d . . . . .
H34A H 0.795346 0.499121 0.593881 0.037 Uiso 1 1 calc R U . . .
H34B H 0.816037 0.422863 0.557874 0.037 Uiso 1 1 calc R U . . .
H34C H 0.724732 0.403899 0.583469 0.037 Uiso 1 1 calc R U . . .
C41 C 0.25615(10) 0.43292(12) 0.68470(4) 0.0294(3) Uani 1 1 d . . . . .
C42 C 0.16008(11) 0.46046(16) 0.66808(5) 0.0443(4) Uani 1 1 d . . . . .
H42A H 0.156369 0.537889 0.663285 0.066 Uiso 1 1 calc R U . . .
H42B H 0.111455 0.439574 0.686408 0.066 Uiso 1 1 calc R U . . .
H42C H 0.150972 0.421529 0.643901 0.066 Uiso 1 1 calc R U . . .
C43 C 0.25773(12) 0.47707(14) 0.72574(4) 0.0388(4) Uani 1 1 d . . . . .
H43A H 0.315048 0.453733 0.738632 0.058 Uiso 1 1 calc R U . . .
H43B H 0.203438 0.450024 0.739867 0.058 Uiso 1 1 calc R U . . .
H43C H 0.255704 0.555700 0.724983 0.058 Uiso 1 1 calc R U . . .
C44 C 0.26933(13) 0.31088(13) 0.68532(5) 0.0422(4) Uani 1 1 d . . . . .
H44A H 0.265931 0.282902 0.659049 0.063 Uiso 1 1 calc R U . . .
H44B H 0.220082 0.278025 0.700929 0.063 Uiso 1 1 calc R U . . .
H44C H 0.330405 0.293610 0.696390 0.063 Uiso 1 1 calc R U . . .
C501 C 0.50750(8) 0.22700(9) 0.58462(3) 0.0177(2) Uani 1 1 d . . . . .
C502 C 0.45280(9) 0.23739(10) 0.55141(4) 0.0224(2) Uani 1 1 d . . . . .
H502 H 0.442276 0.305878 0.540192 0.027 Uiso 1 1 calc R U . . .
C503 C 0.41457(10) 0.14600(11) 0.53534(4) 0.0284(3) Uani 1 1 d . . . . .
H503 H 0.377861 0.152028 0.512716 0.034 Uiso 1 1 calc R U . . .
C504 C 0.42889(11) 0.04425(11) 0.55180(4) 0.0308(3) Uani 1 1 d . . . . .
H504 H 0.401973 -0.017340 0.540115 0.037 Uiso 1 1 calc R U . . .
C505 C 0.48169(10) 0.03271(10) 0.58479(4) 0.0262(3) Uani 1 1 d . . . . .
H505 H 0.490955 -0.036211 0.595846 0.031 Uiso 1 1 calc R U . . .
C506 C 0.52130(9) 0.12398(10) 0.60167(3) 0.0202(2) Uani 1 1 d . . . . .
C507 C 0.58120(9) 0.14306(10) 0.63407(3) 0.0207(2) Uani 1 1 d . . . . .
C508 C 0.62353(11) 0.07792(11) 0.66183(4) 0.0283(3) Uani 1 1 d . . . . .
H508 H 0.611905 0.002818 0.662264 0.034 Uiso 1 1 calc R U . . .
C509 C 0.68234(11) 0.12396(12) 0.68858(4) 0.0324(3) Uani 1 1 d . . . . .
H509 H 0.712567 0.079826 0.707035 0.039 Uiso 1 1 calc R U . . .
C510 C 0.69800(10) 0.23533(12) 0.68882(4) 0.0296(3) Uani 1 1 d . . . . .
H510 H 0.737888 0.265378 0.707789 0.036 Uiso 1 1 calc R U . . .
C511 C 0.65658(9) 0.30224(11) 0.66203(4) 0.0235(2) Uani 1 1 d . . . . .
H511 H 0.667070 0.377555 0.662598 0.028 Uiso 1 1 calc R U . . .
C512 C 0.59863(8) 0.25597(10) 0.63398(3) 0.0189(2) Uani 1 1 d . . . . .
N6 N 0.500000 -0.02727(14) 0.750000 0.0310(4) Uani 1 2 d S T P . .
C61 C 0.500000 0.06366(17) 0.750000 0.0315(4) Uani 1 2 d S T P . .
C62 C 0.500000 0.1805(2) 0.750000 0.0709(10) Uani 1 2 d S T P . .
H62A H 0.558670 0.206763 0.761016 0.106 Uiso 0.5 1 calc R U P A -1
H62B H 0.447483 0.206763 0.765402 0.106 Uiso 0.5 1 calc R U P A -1
H62C H 0.493846 0.206763 0.723582 0.106 Uiso 0.5 1 calc R U P A -1


_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 N5 1.9103(10) . ?
Cu1 N1 2.0545(11) . ?
Cu1 N2 2.1071(11) . ?
Cu1 N3 2.2350(10) . ?
N1 C12 1.3436(16) . ?
N1 C16 1.3450(17) . ?
N2 C26 1.3395(17) . ?
N2 C22 1.3471(17) . ?
N3 C21 1.4816(16) . ?
N3 C11 1.4823(16) . ?
N3 C31 1.5144(16) . ?
N4 C27 1.4805(17) . ?
N4 C17 1.4829(16) . ?
N4 C41 1.4989(17) . ?
N5 C501 1.3718(15) . ?
N5 C512 1.3762(15) . ?
C11 C12 1.5089(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.3872(18) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.3924(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5112(18) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5087(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3877(18) . ?
C23 C24 1.388(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.379(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3947(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C34 1.5299(18) . ?
C31 C33 1.5320(18) . ?
C31 C32 1.5377(18) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C43 1.531(2) . ?
C41 C44 1.532(2) . ?
C41 C42 1.532(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C501 C502 1.4030(17) . ?
C501 C506 1.4272(16) . ?
C502 C503 1.3815(18) . ?
C502 H502 0.9500 . ?
C503 C504 1.406(2) . ?
C503 H503 0.9500 . ?
C504 C505 1.383(2) . ?
C504 H504 0.9500 . ?
C505 C506 1.3997(18) . ?
C505 H505 0.9500 . ?
C506 C507 1.4371(18) . ?
C507 C508 1.4002(18) . ?
C507 C512 1.4281(17) . ?
C508 C509 1.380(2) . ?
C508 H508 0.9500 . ?
C509 C510 1.405(2) . ?
C509 H509 0.9500 . ?
C510 C511 1.3843(19) . ?
C510 H510 0.9500 . ?
C511 C512 1.4055(17) . ?
C511 H511 0.9500 . ?
N6 C61 1.132(3) . ?
C61 C62 1.455(3) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?

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
N5 Cu1 N1 135.87(4) . . ?
N5 Cu1 N2 123.67(4) . . ?
N1 Cu1 N2 81.46(4) . . ?
N5 Cu1 N3 132.92(4) . . ?
N1 Cu1 N3 81.82(4) . . ?
N2 Cu1 N3 81.24(4) . . ?
C12 N1 C16 119.14(11) . . ?
C12 N1 Cu1 114.64(8) . . ?
C16 N1 Cu1 122.70(8) . . ?
C26 N2 C22 119.59(11) . . ?
C26 N2 Cu1 122.27(9) . . ?
C22 N2 Cu1 113.39(8) . . ?
C21 N3 C11 109.67(11) . . ?
C21 N3 C31 112.15(10) . . ?
C11 N3 C31 112.42(10) . . ?
C21 N3 Cu1 104.94(7) . . ?
C11 N3 Cu1 103.84(8) . . ?
C31 N3 Cu1 113.25(7) . . ?
C27 N4 C17 110.96(10) . . ?
C27 N4 C41 113.72(11) . . ?
C17 N4 C41 113.60(11) . . ?
C501 N5 C512 105.54(10) . . ?
C501 N5 Cu1 127.81(8) . . ?
C512 N5 Cu1 125.71(8) . . ?
N3 C11 C12 113.47(10) . . ?
N3 C11 H11A 108.9 . . ?
C12 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C12 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
N1 C12 C13 122.22(12) . . ?
N1 C12 C11 116.48(11) . . ?
C13 C12 C11 121.26(12) . . ?
C12 C13 C14 118.54(13) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C15 C14 C13 119.28(12) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.19(13) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.40(12) . . ?
N1 C16 C17 117.17(11) . . ?
C15 C16 C17 121.43(12) . . ?
N4 C17 C16 112.07(11) . . ?
N4 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N3 C21 C22 113.46(11) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C23 121.68(13) . . ?
N2 C22 C21 116.60(11) . . ?
C23 C22 C21 121.69(13) . . ?
C22 C23 C24 118.82(14) . . ?
C22 C23 H23 120.6 . . ?
C24 C23 H23 120.6 . . ?
C25 C24 C23 119.13(13) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.37(14) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
N2 C26 C25 121.14(14) . . ?
N2 C26 C27 117.16(11) . . ?
C25 C26 C27 121.67(13) . . ?
N4 C27 C26 111.72(11) . . ?
N4 C27 H27A 109.3 . . ?
C26 C27 H27A 109.3 . . ?
N4 C27 H27B 109.3 . . ?
C26 C27 H27B 109.3 . . ?
H27A C27 H27B 107.9 . . ?
N3 C31 C34 108.75(10) . . ?
N3 C31 C33 109.26(11) . . ?
C34 C31 C33 106.46(11) . . ?
N3 C31 C32 111.86(11) . . ?
C34 C31 C32 110.04(11) . . ?
C33 C31 C32 110.31(11) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C43 108.50(12) . . ?
N4 C41 C44 112.66(12) . . ?
C43 C41 C44 109.95(13) . . ?
N4 C41 C42 109.19(12) . . ?
C43 C41 C42 106.58(13) . . ?
C44 C41 C42 109.77(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C501 C502 127.62(11) . . ?
N5 C501 C506 112.17(11) . . ?
C502 C501 C506 120.20(11) . . ?
C503 C502 C501 118.64(12) . . ?
C503 C502 H502 120.7 . . ?
C501 C502 H502 120.7 . . ?
C502 C503 C504 121.31(13) . . ?
C502 C503 H503 119.3 . . ?
C504 C503 H503 119.3 . . ?
C505 C504 C503 120.81(12) . . ?
C505 C504 H504 119.6 . . ?
C503 C504 H504 119.6 . . ?
C504 C505 C506 119.09(12) . . ?
C504 C505 H505 120.5 . . ?
C506 C505 H505 120.5 . . ?
C505 C506 C501 119.95(12) . . ?
C505 C506 C507 134.90(12) . . ?
C501 C506 C507 105.10(10) . . ?
C508 C507 C512 119.74(12) . . ?
C508 C507 C506 134.81(12) . . ?
C512 C507 C506 105.40(10) . . ?
C509 C508 C507 119.30(13) . . ?
C509 C508 H508 120.3 . . ?
C507 C508 H508 120.3 . . ?
C508 C509 C510 120.77(13) . . ?
C508 C509 H509 119.6 . . ?
C510 C509 H509 119.6 . . ?
C511 C510 C509 121.44(13) . . ?
C511 C510 H510 119.3 . . ?
C509 C510 H510 119.3 . . ?
C510 C511 C512 118.34(12) . . ?
C510 C511 H511 120.8 . . ?
C512 C511 H511 120.8 . . ?
N5 C512 C511 127.84(11) . . ?
N5 C512 C507 111.79(11) . . ?
C511 C512 C507 120.36(11) . . ?
N6 C61 C62 180.0 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 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
C21 N3 C11 C12 -80.74(14) . . . . ?
C31 N3 C11 C12 153.76(11) . . . . ?
Cu1 N3 C11 C12 30.98(13) . . . . ?
C16 N1 C12 C13 -4.62(18) . . . . ?
Cu1 N1 C12 C13 -164.02(10) . . . . ?
C16 N1 C12 C11 177.75(11) . . . . ?
Cu1 N1 C12 C11 18.35(14) . . . . ?
N3 C11 C12 N1 -35.35(17) . . . . ?
N3 C11 C12 C13 147.00(12) . . . . ?
N1 C12 C13 C14 0.6(2) . . . . ?
C11 C12 C13 C14 178.13(13) . . . . ?
C12 C13 C14 C15 2.7(2) . . . . ?
C13 C14 C15 C16 -2.0(2) . . . . ?
C12 N1 C16 C15 5.35(18) . . . . ?
Cu1 N1 C16 C15 163.01(10) . . . . ?
C12 N1 C16 C17 -174.33(11) . . . . ?
Cu1 N1 C16 C17 -16.67(15) . . . . ?
C14 C15 C16 N1 -2.1(2) . . . . ?
C14 C15 C16 C17 177.57(12) . . . . ?
C27 N4 C17 C16 -85.16(13) . . . . ?
C41 N4 C17 C16 145.24(12) . . . . ?
N1 C16 C17 N4 104.02(13) . . . . ?
C15 C16 C17 N4 -75.65(15) . . . . ?
C11 N3 C21 C22 80.26(13) . . . . ?
C31 N3 C21 C22 -154.09(11) . . . . ?
Cu1 N3 C21 C22 -30.74(12) . . . . ?
C26 N2 C22 C23 3.80(19) . . . . ?
Cu1 N2 C22 C23 159.95(11) . . . . ?
C26 N2 C22 C21 -178.19(12) . . . . ?
Cu1 N2 C22 C21 -22.04(14) . . . . ?
N3 C21 C22 N2 37.55(17) . . . . ?
N3 C21 C22 C23 -144.45(13) . . . . ?
N2 C22 C23 C24 0.9(2) . . . . ?
C21 C22 C23 C24 -177.01(14) . . . . ?
C22 C23 C24 C25 -3.5(2) . . . . ?
C23 C24 C25 C26 1.6(2) . . . . ?
C22 N2 C26 C25 -5.83(19) . . . . ?
Cu1 N2 C26 C25 -159.80(10) . . . . ?
C22 N2 C26 C27 172.57(11) . . . . ?
Cu1 N2 C26 C27 18.60(16) . . . . ?
C24 C25 C26 N2 3.2(2) . . . . ?
C24 C25 C26 C27 -175.17(13) . . . . ?
C17 N4 C27 C26 85.32(13) . . . . ?
C41 N4 C27 C26 -145.14(11) . . . . ?
N2 C26 C27 N4 -104.55(13) . . . . ?
C25 C26 C27 N4 73.84(16) . . . . ?
C21 N3 C31 C34 64.78(13) . . . . ?
C11 N3 C31 C34 -171.09(10) . . . . ?
Cu1 N3 C31 C34 -53.77(11) . . . . ?
C21 N3 C31 C33 -179.40(11) . . . . ?
C11 N3 C31 C33 -55.26(14) . . . . ?
Cu1 N3 C31 C33 62.06(12) . . . . ?
C21 N3 C31 C32 -56.97(14) . . . . ?
C11 N3 C31 C32 67.17(14) . . . . ?
Cu1 N3 C31 C32 -175.52(9) . . . . ?
C27 N4 C41 C43 61.16(16) . . . . ?
C17 N4 C41 C43 -170.64(12) . . . . ?
C27 N4 C41 C44 -60.82(16) . . . . ?
C17 N4 C41 C44 67.37(16) . . . . ?
C27 N4 C41 C42 176.95(12) . . . . ?
C17 N4 C41 C42 -54.86(16) . . . . ?
C512 N5 C501 C502 -178.82(12) . . . . ?
Cu1 N5 C501 C502 11.84(18) . . . . ?
C512 N5 C501 C506 0.08(13) . . . . ?
Cu1 N5 C501 C506 -169.27(8) . . . . ?
N5 C501 C502 C503 177.55(12) . . . . ?
C506 C501 C502 C503 -1.27(19) . . . . ?
C501 C502 C503 C504 0.5(2) . . . . ?
C502 C503 C504 C505 0.2(2) . . . . ?
C503 C504 C505 C506 -0.2(2) . . . . ?
C504 C505 C506 C501 -0.5(2) . . . . ?
C504 C505 C506 C507 -177.28(14) . . . . ?
N5 C501 C506 C505 -177.73(11) . . . . ?
C502 C501 C506 C505 1.26(18) . . . . ?
N5 C501 C506 C507 -0.08(14) . . . . ?
C502 C501 C506 C507 178.91(11) . . . . ?
C505 C506 C507 C508 -0.4(3) . . . . ?
C501 C506 C507 C508 -177.50(14) . . . . ?
C505 C506 C507 C512 177.17(14) . . . . ?
C501 C506 C507 C512 0.05(13) . . . . ?
C512 C507 C508 C509 -0.6(2) . . . . ?
C506 C507 C508 C509 176.70(14) . . . . ?
C507 C508 C509 C510 1.7(2) . . . . ?
C508 C509 C510 C511 -1.1(2) . . . . ?
C509 C510 C511 C512 -0.7(2) . . . . ?
C501 N5 C512 C511 179.08(12) . . . . ?
Cu1 N5 C512 C511 -11.28(18) . . . . ?
C501 N5 C512 C507 -0.04(13) . . . . ?
Cu1 N5 C512 C507 169.59(8) . . . . ?
C510 C511 C512 N5 -177.25(12) . . . . ?
C510 C511 C512 C507 1.81(18) . . . . ?
C508 C507 C512 N5 177.99(11) . . . . ?
C506 C507 C512 N5 0.00(14) . . . . ?
C508 C507 C512 C511 -1.21(18) . . . . ?
C506 C507 C512 C511 -179.21(11) . . . . ?

_refine_diff_density_max         0.298
_refine_diff_density_min         -0.445
_refine_diff_density_rms         0.046

####################################################################### 
# 
# 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_jk1162
_database_code_depnum_ccdc_archive 'CCDC 2281132'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C35 H40 Cu N5 O'
_chemical_formula_sum            'C35 H40 Cu N5 O'
_exptl_crystal_recrystallization_method 'THF/diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         610.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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                   11.89392(7)
_cell_length_b                   15.29071(8)
_cell_length_c                   17.47129(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.8255(6)
_cell_angle_gamma                90
_cell_volume                     3120.89(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    60552
_cell_measurement_theta_min      3.8910
_cell_measurement_theta_max      79.6470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_F_000             1288
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.118
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.036
_exptl_absorpt_coefficient_mu    1.258
_shelx_estimated_absorpt_T_min   0.866
_shelx_estimated_absorpt_T_max   0.956
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            61537
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.872
_diffrn_reflns_theta_max         79.764
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6721
_reflns_number_gt                6383
_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       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+4.7016P] 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         6721
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1120
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_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 0.38838(2) 0.22877(2) 0.44542(2) 0.01976(9) Uani 1 1 d . . . . .
O5 O 0.86104(14) 0.16357(12) 0.37209(12) 0.0400(4) Uani 1 1 d . . . . .
N1 N 0.33301(14) 0.35065(11) 0.48278(10) 0.0202(3) Uani 1 1 d . . . . .
N2 N 0.25562(14) 0.26323(11) 0.34907(10) 0.0210(3) Uani 1 1 d . . . . .
N3 N 0.24318(14) 0.18132(12) 0.49280(10) 0.0213(3) Uani 1 1 d . . . . .
N4 N 0.42117(15) 0.43861(12) 0.32390(10) 0.0213(3) Uani 1 1 d . . . . .
N5 N 0.53976(14) 0.18930(11) 0.43222(10) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.2177(2) 0.25251(15) 0.54473(14) 0.0282(5) Uani 1 1 d . . . . .
H11A H 0.266919 0.245445 0.596745 0.034 Uiso 1 1 calc R U . . .
H11B H 0.137007 0.247725 0.551108 0.034 Uiso 1 1 calc R U . . .
C12 C 0.23742(17) 0.34205(14) 0.51326(12) 0.0221(4) Uani 1 1 d . . . . .
C13 C 0.16308(19) 0.41129(15) 0.51580(13) 0.0269(5) Uani 1 1 d . . . . .
H13 H 0.096693 0.403989 0.538055 0.032 Uiso 1 1 calc R U . . .
C14 C 0.1871(2) 0.49145(15) 0.48534(14) 0.0299(5) Uani 1 1 d . . . . .
H14 H 0.138922 0.540427 0.488185 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2823(2) 0.49913(14) 0.45074(13) 0.0265(4) Uani 1 1 d . . . . .
H15 H 0.299122 0.552981 0.428231 0.032 Uiso 1 1 calc R U . . .
C16 C 0.35278(17) 0.42687(14) 0.44943(11) 0.0204(4) Uani 1 1 d . . . . .
C17 C 0.45530(18) 0.43135(15) 0.40937(12) 0.0232(4) Uani 1 1 d . . . . .
H17A H 0.502874 0.482508 0.429386 0.028 Uiso 1 1 calc R U . . .
H17B H 0.502480 0.378143 0.422254 0.028 Uiso 1 1 calc R U . . .
C21 C 0.14803(18) 0.17419(15) 0.42441(13) 0.0272(5) Uani 1 1 d . . . . .
H21A H 0.074228 0.178040 0.442619 0.033 Uiso 1 1 calc R U . . .
H21B H 0.151632 0.116097 0.399969 0.033 Uiso 1 1 calc R U . . .
C22 C 0.15134(17) 0.24413(14) 0.36387(12) 0.0214(4) Uani 1 1 d . . . . .
C23 C 0.05305(18) 0.28645(15) 0.32670(13) 0.0259(4) Uani 1 1 d . . . . .
H23 H -0.019907 0.270829 0.337119 0.031 Uiso 1 1 calc R U . . .
C24 C 0.06401(19) 0.35213(15) 0.27394(13) 0.0288(5) Uani 1 1 d . . . . .
H24 H -0.001858 0.382155 0.247451 0.035 Uiso 1 1 calc R U . . .
C25 C 0.17153(19) 0.37382(15) 0.26001(12) 0.0269(4) Uani 1 1 d . . . . .
H25 H 0.180350 0.418905 0.224191 0.032 Uiso 1 1 calc R U . . .
C26 C 0.26597(17) 0.32854(13) 0.29929(11) 0.0206(4) Uani 1 1 d . . . . .
C27 C 0.38563(18) 0.35264(14) 0.28944(12) 0.0233(4) Uani 1 1 d . . . . .
H27A H 0.439885 0.307421 0.314497 0.028 Uiso 1 1 calc R U . . .
H27B H 0.388770 0.353717 0.233222 0.028 Uiso 1 1 calc R U . . .
C31 C 0.26425(18) 0.09381(14) 0.53505(13) 0.0248(4) Uani 1 1 d . . . . .
C32 C 0.1562(2) 0.06042(18) 0.56188(17) 0.0412(6) Uani 1 1 d . . . . .
H32A H 0.129541 0.104596 0.594973 0.062 Uiso 1 1 calc R U . . .
H32B H 0.174007 0.006152 0.591537 0.062 Uiso 1 1 calc R U . . .
H32C H 0.096231 0.049183 0.516268 0.062 Uiso 1 1 calc R U . . .
C33 C 0.3600(2) 0.10382(17) 0.60590(15) 0.0362(5) Uani 1 1 d . . . . .
H33A H 0.425945 0.132356 0.590272 0.054 Uiso 1 1 calc R U . . .
H33B H 0.382690 0.045987 0.627635 0.054 Uiso 1 1 calc R U . . .
H33C H 0.332971 0.139548 0.645360 0.054 Uiso 1 1 calc R U . . .
C34 C 0.3054(2) 0.02735(15) 0.48124(14) 0.0327(5) Uani 1 1 d . . . . .
H34A H 0.243152 0.014310 0.437463 0.049 Uiso 1 1 calc R U . . .
H34B H 0.328886 -0.026494 0.510301 0.049 Uiso 1 1 calc R U . . .
H34C H 0.370659 0.051565 0.461394 0.049 Uiso 1 1 calc R U . . .
C41 C 0.51123(18) 0.48182(15) 0.28693(13) 0.0249(4) Uani 1 1 d . . . . .
C42 C 0.5321(2) 0.57432(16) 0.31978(16) 0.0385(6) Uani 1 1 d . . . . .
H42A H 0.458515 0.603892 0.317897 0.058 Uiso 1 1 calc R U . . .
H42B H 0.578098 0.607151 0.288595 0.058 Uiso 1 1 calc R U . . .
H42C H 0.573005 0.571203 0.373901 0.058 Uiso 1 1 calc R U . . .
C43 C 0.4645(2) 0.49213(19) 0.19966(14) 0.0386(6) Uani 1 1 d . . . . .
H43A H 0.466209 0.435405 0.173791 0.058 Uiso 1 1 calc R U . . .
H43B H 0.511870 0.534050 0.177481 0.058 Uiso 1 1 calc R U . . .
H43C H 0.385507 0.513537 0.191801 0.058 Uiso 1 1 calc R U . . .
C44 C 0.6236(2) 0.42980(18) 0.29966(16) 0.0376(6) Uani 1 1 d . . . . .
H44A H 0.654854 0.425877 0.355588 0.056 Uiso 1 1 calc R U . . .
H44B H 0.678733 0.459489 0.273377 0.056 Uiso 1 1 calc R U . . .
H44C H 0.608862 0.370834 0.278127 0.056 Uiso 1 1 calc R U . . .
C501 C 0.63718(17) 0.21496(13) 0.48196(12) 0.0210(4) Uani 1 1 d . . . . .
C502 C 0.62781(19) 0.25023(14) 0.55561(13) 0.0249(4) Uani 1 1 d . . . . .
H502 H 0.554131 0.257916 0.568196 0.030 Uiso 1 1 calc R U . . .
C503 C 0.7232(2) 0.27350(15) 0.60909(14) 0.0303(5) Uani 1 1 d . . . . .
H503 H 0.714522 0.296025 0.658327 0.036 Uiso 1 1 calc R U . . .
C504 C 0.8336(2) 0.26436(16) 0.59180(16) 0.0362(6) Uani 1 1 d . . . . .
H504 H 0.899393 0.280425 0.628941 0.043 Uiso 1 1 calc R U . . .
C505 C 0.84439(19) 0.23202(16) 0.52076(16) 0.0342(5) Uani 1 1 d . . . . .
H505 H 0.918706 0.226408 0.508746 0.041 Uiso 1 1 calc R U . . .
C506 C 0.74887(18) 0.20670(14) 0.46467(14) 0.0259(4) Uani 1 1 d . . . . .
C507 C 0.76468(19) 0.17124(14) 0.39048(15) 0.0286(5) Uani 1 1 d . . . . .
C508 C 0.66004(18) 0.14236(14) 0.33967(13) 0.0250(4) Uani 1 1 d . . . . .
C509 C 0.6654(2) 0.10350(15) 0.26708(14) 0.0319(5) Uani 1 1 d . . . . .
H509 H 0.737304 0.098614 0.251289 0.038 Uiso 1 1 calc R U . . .
C510 C 0.5696(2) 0.07281(16) 0.21911(14) 0.0346(5) Uani 1 1 d . . . . .
H510 H 0.574918 0.046575 0.170634 0.042 Uiso 1 1 calc R U . . .
C511 C 0.4627(2) 0.08040(15) 0.24215(13) 0.0290(5) Uani 1 1 d . . . . .
H511 H 0.395747 0.058913 0.209165 0.035 Uiso 1 1 calc R U . . .
C512 C 0.45491(18) 0.11865(14) 0.31198(12) 0.0240(4) Uani 1 1 d . . . . .
H512 H 0.382004 0.123462 0.326378 0.029 Uiso 1 1 calc R U . . .
C513 C 0.55286(17) 0.15128(13) 0.36334(12) 0.0207(4) Uani 1 1 d . . . . .


_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 N5 1.9532(16) . ?
Cu1 N1 2.1201(17) . ?
Cu1 N2 2.1462(18) . ?
Cu1 N3 2.1752(16) . ?
O5 C507 1.253(3) . ?
N1 C16 1.343(3) . ?
N1 C12 1.350(2) . ?
N2 C26 1.345(3) . ?
N2 C22 1.346(3) . ?
N3 C11 1.484(3) . ?
N3 C21 1.487(3) . ?
N3 C31 1.526(3) . ?
N4 C27 1.474(3) . ?
N4 C17 1.476(3) . ?
N4 C41 1.504(2) . ?
N5 C501 1.369(3) . ?
N5 C513 1.371(3) . ?
C11 C12 1.510(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(3) . ?
C13 C14 1.387(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.517(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.510(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.386(3) . ?
C23 C24 1.386(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.387(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.511(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.524(3) . ?
C31 C34 1.526(3) . ?
C31 C32 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.529(3) . ?
C41 C43 1.530(3) . ?
C41 C44 1.535(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C501 C502 1.419(3) . ?
C501 C506 1.422(3) . ?
C502 C503 1.374(3) . ?
C502 H502 0.9500 . ?
C503 C504 1.409(4) . ?
C503 H503 0.9500 . ?
C504 C505 1.364(4) . ?
C504 H504 0.9500 . ?
C505 C506 1.408(3) . ?
C505 H505 0.9500 . ?
C506 C507 1.449(3) . ?
C507 C508 1.455(3) . ?
C508 C509 1.413(3) . ?
C508 C513 1.419(3) . ?
C509 C510 1.364(4) . ?
C509 H509 0.9500 . ?
C510 C511 1.408(3) . ?
C510 H510 0.9500 . ?
C511 C512 1.372(3) . ?
C511 H511 0.9500 . ?
C512 C513 1.421(3) . ?
C512 H512 0.9500 . ?

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
N5 Cu1 N1 130.88(7) . . ?
N5 Cu1 N2 122.82(7) . . ?
N1 Cu1 N2 78.48(7) . . ?
N5 Cu1 N3 139.23(7) . . ?
N1 Cu1 N3 82.03(6) . . ?
N2 Cu1 N3 81.99(6) . . ?
C16 N1 C12 119.00(18) . . ?
C16 N1 Cu1 122.64(13) . . ?
C12 N1 Cu1 111.67(13) . . ?
C26 N2 C22 119.01(18) . . ?
C26 N2 Cu1 123.11(14) . . ?
C22 N2 Cu1 111.40(13) . . ?
C11 N3 C21 109.46(17) . . ?
C11 N3 C31 112.41(16) . . ?
C21 N3 C31 110.81(16) . . ?
C11 N3 Cu1 104.81(12) . . ?
C21 N3 Cu1 104.92(12) . . ?
C31 N3 Cu1 113.99(12) . . ?
C27 N4 C17 110.45(16) . . ?
C27 N4 C41 112.89(16) . . ?
C17 N4 C41 112.63(16) . . ?
C501 N5 C513 117.16(16) . . ?
C501 N5 Cu1 121.71(13) . . ?
C513 N5 Cu1 119.58(14) . . ?
N3 C11 C12 112.28(16) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 121.88(19) . . ?
N1 C12 C11 115.58(18) . . ?
C13 C12 C11 122.53(18) . . ?
C12 C13 C14 118.96(19) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C15 C14 C13 119.1(2) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 119.0(2) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N1 C16 C15 121.82(18) . . ?
N1 C16 C17 117.43(18) . . ?
C15 C16 C17 120.75(19) . . ?
N4 C17 C16 112.21(17) . . ?
N4 C17 H17A 109.2 . . ?
C16 C17 H17A 109.2 . . ?
N4 C17 H17B 109.2 . . ?
C16 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
N3 C21 C22 113.25(17) . . ?
N3 C21 H21A 108.9 . . ?
C22 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C22 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C23 122.36(19) . . ?
N2 C22 C21 115.76(18) . . ?
C23 C22 C21 121.88(18) . . ?
C24 C23 C22 118.26(19) . . ?
C24 C23 H23 120.9 . . ?
C22 C23 H23 120.9 . . ?
C23 C24 C25 119.7(2) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C24 C25 C26 118.8(2) . . ?
C24 C25 H25 120.6 . . ?
C26 C25 H25 120.6 . . ?
N2 C26 C25 121.79(19) . . ?
N2 C26 C27 117.21(18) . . ?
C25 C26 C27 120.97(19) . . ?
N4 C27 C26 112.02(16) . . ?
N4 C27 H27A 109.2 . . ?
C26 C27 H27A 109.2 . . ?
N4 C27 H27B 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
C33 C31 N3 109.55(18) . . ?
C33 C31 C34 106.85(19) . . ?
N3 C31 C34 109.17(17) . . ?
C33 C31 C32 109.0(2) . . ?
N3 C31 C32 111.62(18) . . ?
C34 C31 C32 110.5(2) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C42 108.88(17) . . ?
N4 C41 C43 108.59(18) . . ?
C42 C41 C43 106.4(2) . . ?
N4 C41 C44 112.40(18) . . ?
C42 C41 C44 110.5(2) . . ?
C43 C41 C44 109.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C501 C502 118.91(18) . . ?
N5 C501 C506 123.56(19) . . ?
C502 C501 C506 117.5(2) . . ?
C503 C502 C501 121.3(2) . . ?
C503 C502 H502 119.3 . . ?
C501 C502 H502 119.3 . . ?
C502 C503 C504 120.8(2) . . ?
C502 C503 H503 119.6 . . ?
C504 C503 H503 119.6 . . ?
C505 C504 C503 118.8(2) . . ?
C505 C504 H504 120.6 . . ?
C503 C504 H504 120.6 . . ?
C504 C505 C506 122.1(2) . . ?
C504 C505 H505 118.9 . . ?
C506 C505 H505 118.9 . . ?
C505 C506 C501 119.4(2) . . ?
C505 C506 C507 120.1(2) . . ?
C501 C506 C507 120.4(2) . . ?
O5 C507 C506 122.9(2) . . ?
O5 C507 C508 122.3(2) . . ?
C506 C507 C508 114.80(18) . . ?
C509 C508 C513 119.8(2) . . ?
C509 C508 C507 119.87(19) . . ?
C513 C508 C507 120.4(2) . . ?
C510 C509 C508 121.5(2) . . ?
C510 C509 H509 119.2 . . ?
C508 C509 H509 119.2 . . ?
C509 C510 C511 119.4(2) . . ?
C509 C510 H510 120.3 . . ?
C511 C510 H510 120.3 . . ?
C512 C511 C510 120.3(2) . . ?
C512 C511 H511 119.8 . . ?
C510 C511 H511 119.8 . . ?
C511 C512 C513 121.8(2) . . ?
C511 C512 H512 119.1 . . ?
C513 C512 H512 119.1 . . ?
N5 C513 C508 123.57(19) . . ?
N5 C513 C512 119.23(17) . . ?
C508 C513 C512 117.20(19) . . ?

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
C21 N3 C11 C12 -76.4(2) . . . . ?
C31 N3 C11 C12 160.04(18) . . . . ?
Cu1 N3 C11 C12 35.7(2) . . . . ?
C16 N1 C12 C13 -4.4(3) . . . . ?
Cu1 N1 C12 C13 -156.50(18) . . . . ?
C16 N1 C12 C11 176.05(19) . . . . ?
Cu1 N1 C12 C11 23.9(2) . . . . ?
N3 C11 C12 N1 -42.3(3) . . . . ?
N3 C11 C12 C13 138.1(2) . . . . ?
N1 C12 C13 C14 0.7(3) . . . . ?
C11 C12 C13 C14 -179.8(2) . . . . ?
C12 C13 C14 C15 2.4(3) . . . . ?
C13 C14 C15 C16 -1.8(3) . . . . ?
C12 N1 C16 C15 5.0(3) . . . . ?
Cu1 N1 C16 C15 153.94(16) . . . . ?
C12 N1 C16 C17 -174.57(18) . . . . ?
Cu1 N1 C16 C17 -25.6(2) . . . . ?
C14 C15 C16 N1 -2.0(3) . . . . ?
C14 C15 C16 C17 177.6(2) . . . . ?
C27 N4 C17 C16 -78.2(2) . . . . ?
C41 N4 C17 C16 154.56(17) . . . . ?
N1 C16 C17 N4 110.9(2) . . . . ?
C15 C16 C17 N4 -68.7(3) . . . . ?
C11 N3 C21 C22 77.5(2) . . . . ?
C31 N3 C21 C22 -157.97(17) . . . . ?
Cu1 N3 C21 C22 -34.5(2) . . . . ?
C26 N2 C22 C23 3.3(3) . . . . ?
Cu1 N2 C22 C23 155.94(17) . . . . ?
C26 N2 C22 C21 -176.01(18) . . . . ?
Cu1 N2 C22 C21 -23.4(2) . . . . ?
N3 C21 C22 N2 41.2(3) . . . . ?
N3 C21 C22 C23 -138.1(2) . . . . ?
N2 C22 C23 C24 -1.6(3) . . . . ?
C21 C22 C23 C24 177.6(2) . . . . ?
C22 C23 C24 C25 -0.2(3) . . . . ?
C23 C24 C25 C26 0.3(3) . . . . ?
C22 N2 C26 C25 -3.2(3) . . . . ?
Cu1 N2 C26 C25 -152.46(16) . . . . ?
C22 N2 C26 C27 175.10(18) . . . . ?
Cu1 N2 C26 C27 25.8(2) . . . . ?
C24 C25 C26 N2 1.4(3) . . . . ?
C24 C25 C26 C27 -176.8(2) . . . . ?
C17 N4 C27 C26 78.1(2) . . . . ?
C41 N4 C27 C26 -154.76(17) . . . . ?
N2 C26 C27 N4 -109.9(2) . . . . ?
C25 C26 C27 N4 68.4(2) . . . . ?
C11 N3 C31 C33 -55.7(2) . . . . ?
C21 N3 C31 C33 -178.56(18) . . . . ?
Cu1 N3 C31 C33 63.4(2) . . . . ?
C11 N3 C31 C34 -172.41(18) . . . . ?
C21 N3 C31 C34 64.7(2) . . . . ?
Cu1 N3 C31 C34 -53.3(2) . . . . ?
C11 N3 C31 C32 65.1(2) . . . . ?
C21 N3 C31 C32 -57.7(2) . . . . ?
Cu1 N3 C31 C32 -175.79(17) . . . . ?
C27 N4 C41 C42 173.48(19) . . . . ?
C17 N4 C41 C42 -60.6(2) . . . . ?
C27 N4 C41 C43 58.1(2) . . . . ?
C17 N4 C41 C43 -175.99(19) . . . . ?
C27 N4 C41 C44 -63.8(2) . . . . ?
C17 N4 C41 C44 62.1(2) . . . . ?
C513 N5 C501 C502 -176.63(18) . . . . ?
Cu1 N5 C501 C502 17.6(3) . . . . ?
C513 N5 C501 C506 2.1(3) . . . . ?
Cu1 N5 C501 C506 -163.71(16) . . . . ?
N5 C501 C502 C503 177.2(2) . . . . ?
C506 C501 C502 C503 -1.6(3) . . . . ?
C501 C502 C503 C504 1.1(3) . . . . ?
C502 C503 C504 C505 0.1(4) . . . . ?
C503 C504 C505 C506 -0.7(4) . . . . ?
C504 C505 C506 C501 0.1(3) . . . . ?
C504 C505 C506 C507 -178.9(2) . . . . ?
N5 C501 C506 C505 -177.7(2) . . . . ?
C502 C501 C506 C505 1.0(3) . . . . ?
N5 C501 C506 C507 1.3(3) . . . . ?
C502 C501 C506 C507 -179.96(19) . . . . ?
C505 C506 C507 O5 -1.8(3) . . . . ?
C501 C506 C507 O5 179.1(2) . . . . ?
C505 C506 C507 C508 176.2(2) . . . . ?
C501 C506 C507 C508 -2.8(3) . . . . ?
O5 C507 C508 C509 0.5(3) . . . . ?
C506 C507 C508 C509 -177.5(2) . . . . ?
O5 C507 C508 C513 179.2(2) . . . . ?
C506 C507 C508 C513 1.1(3) . . . . ?
C513 C508 C509 C510 -1.0(3) . . . . ?
C507 C508 C509 C510 177.6(2) . . . . ?
C508 C509 C510 C511 0.4(4) . . . . ?
C509 C510 C511 C512 0.3(4) . . . . ?
C510 C511 C512 C513 -0.3(3) . . . . ?
C501 N5 C513 C508 -3.9(3) . . . . ?
Cu1 N5 C513 C508 162.17(16) . . . . ?
C501 N5 C513 C512 176.13(18) . . . . ?
Cu1 N5 C513 C512 -17.8(2) . . . . ?
C509 C508 C513 N5 -179.0(2) . . . . ?
C507 C508 C513 N5 2.4(3) . . . . ?
C509 C508 C513 C512 0.9(3) . . . . ?
C507 C508 C513 C512 -177.70(19) . . . . ?
C511 C512 C513 N5 179.7(2) . . . . ?
C511 C512 C513 C508 -0.3(3) . . . . ?

_refine_diff_density_max         0.321
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_jk1264
_database_code_depnum_ccdc_archive 'CCDC 2283244'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C48 H32 Cu4 N4'
_chemical_formula_sum            'C48 H32 Cu4 N4'
_exptl_crystal_recrystallization_method MeCN/diethylether
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         918.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   9.5755(2)
_cell_length_b                   9.91553(16)
_cell_length_c                   10.19785(18)
_cell_angle_alpha                89.3747(13)
_cell_angle_beta                 75.0262(17)
_cell_angle_gamma                86.6760(15)
_cell_volume                     933.79(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15663
_cell_measurement_theta_min      4.4750
_cell_measurement_theta_max      79.5370
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_F_000             464
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.124
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.059
_exptl_absorpt_coefficient_mu    2.882
_shelx_estimated_absorpt_T_min   0.716
_shelx_estimated_absorpt_T_max   0.848
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.828
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16400
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         4.467
_diffrn_reflns_theta_max         79.862
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3941
_reflns_number_gt                3745
_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       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²+0.8250P] 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         3941
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0962
_refine_ls_wR_factor_gt          0.0952
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_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 0.50567(3) 0.59048(3) 0.65542(3) 0.01368(10) Uani 1 1 d . . . . .
Cu2 Cu 0.53345(3) 0.33160(3) 0.58075(3) 0.01398(10) Uani 1 1 d . . . . .
N1 N 0.54805(18) 0.42718(17) 0.73830(17) 0.0138(3) Uani 1 1 d . . . . .
N2 N 0.53161(17) 0.23794(16) 0.42123(17) 0.0134(3) Uani 1 1 d . . . . .
C101 C 0.6895(2) 0.39917(19) 0.7552(2) 0.0155(4) Uani 1 1 d . . . . .
C102 C 0.8210(2) 0.4306(2) 0.6668(2) 0.0207(4) Uani 1 1 d . . . . .
H102 H 0.824064 0.476403 0.583825 0.025 Uiso 1 1 calc R U . . .
C103 C 0.9470(2) 0.3930(2) 0.7039(3) 0.0244(5) Uani 1 1 d . . . . .
H103 H 1.037752 0.413671 0.645600 0.029 Uiso 1 1 calc R U . . .
C104 C 0.9431(2) 0.3250(2) 0.8258(3) 0.0246(5) Uani 1 1 d . . . . .
H104 H 1.031204 0.299060 0.848155 0.030 Uiso 1 1 calc R U . . .
C105 C 0.8128(2) 0.2950(2) 0.9141(2) 0.0208(4) Uani 1 1 d . . . . .
H105 H 0.810664 0.248951 0.996716 0.025 Uiso 1 1 calc R U . . .
C106 C 0.6841(2) 0.33381(19) 0.8793(2) 0.0154(4) Uani 1 1 d . . . . .
C107 C 0.5322(2) 0.32385(19) 0.9470(2) 0.0149(4) Uani 1 1 d . . . . .
C108 C 0.4591(2) 0.2693(2) 1.0709(2) 0.0192(4) Uani 1 1 d . . . . .
H108 H 0.511195 0.226251 1.128880 0.023 Uiso 1 1 calc R U . . .
C109 C 0.3088(2) 0.2792(2) 1.1076(2) 0.0213(4) Uani 1 1 d . . . . .
H109 H 0.257704 0.242611 1.191647 0.026 Uiso 1 1 calc R U . . .
C110 C 0.2316(2) 0.3425(2) 1.0225(2) 0.0194(4) Uani 1 1 d . . . . .
H110 H 0.128789 0.350327 1.050878 0.023 Uiso 1 1 calc R U . . .
C111 C 0.3025(2) 0.3940(2) 0.8973(2) 0.0165(4) Uani 1 1 d . . . . .
H111 H 0.249896 0.435523 0.838960 0.020 Uiso 1 1 calc R U . . .
C112 C 0.4536(2) 0.38287(19) 0.8600(2) 0.0140(4) Uani 1 1 d . . . . .
C201 C 0.6612(2) 0.1720(2) 0.3419(2) 0.0148(4) Uani 1 1 d . . . . .
C202 C 0.8019(2) 0.2129(2) 0.3207(2) 0.0201(4) Uani 1 1 d . . . . .
H202 H 0.821337 0.293059 0.361361 0.024 Uiso 1 1 calc R U . . .
C203 C 0.9128(2) 0.1327(2) 0.2382(2) 0.0237(5) Uani 1 1 d . . . . .
H203 H 1.009882 0.158290 0.222109 0.028 Uiso 1 1 calc R U . . .
C204 C 0.8841(2) 0.0146(2) 0.1783(2) 0.0253(5) Uani 1 1 d . . . . .
H204 H 0.962079 -0.039007 0.122765 0.030 Uiso 1 1 calc R U . . .
C205 C 0.7441(2) -0.0253(2) 0.1987(2) 0.0218(4) Uani 1 1 d . . . . .
H205 H 0.725247 -0.104667 0.156329 0.026 Uiso 1 1 calc R U . . .
C206 C 0.6306(2) 0.0534(2) 0.2829(2) 0.0159(4) Uani 1 1 d . . . . .
C207 C 0.4755(2) 0.04158(19) 0.3284(2) 0.0151(4) Uani 1 1 d . . . . .
C208 C 0.3815(2) -0.0505(2) 0.3005(2) 0.0193(4) Uani 1 1 d . . . . .
H208 H 0.417895 -0.125094 0.241542 0.023 Uiso 1 1 calc R U . . .
C209 C 0.2338(2) -0.0309(2) 0.3607(2) 0.0222(4) Uani 1 1 d . . . . .
H209 H 0.168741 -0.092349 0.342289 0.027 Uiso 1 1 calc R U . . .
C210 C 0.1805(2) 0.0785(2) 0.4480(2) 0.0211(4) Uani 1 1 d . . . . .
H210 H 0.079587 0.089375 0.489447 0.025 Uiso 1 1 calc R U . . .
C211 C 0.2722(2) 0.1714(2) 0.4755(2) 0.0172(4) Uani 1 1 d . . . . .
H211 H 0.235420 0.245689 0.534824 0.021 Uiso 1 1 calc R U . . .
C212 C 0.4199(2) 0.15253(19) 0.41339(19) 0.0130(4) Uani 1 1 d . . . . .


_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 1.8899(17) . ?
Cu1 N2 1.9177(16) 2_666 ?
Cu1 Cu2 2.6325(4) 2_666 ?
Cu1 Cu2 2.6643(4) . ?
Cu2 N2 1.8865(17) . ?
Cu2 N1 1.9141(17) . ?
N1 C112 1.417(2) . ?
N1 C101 1.420(3) . ?
N2 C212 1.421(2) . ?
N2 C201 1.421(2) . ?
C101 C102 1.396(3) . ?
C101 C106 1.407(3) . ?
C102 C103 1.385(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.401(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.383(3) . ?
C104 H104 0.9500 . ?
C105 C106 1.400(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.448(3) . ?
C107 C108 1.397(3) . ?
C107 C112 1.406(3) . ?
C108 C109 1.388(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.400(3) . ?
C109 H109 0.9500 . ?
C110 C111 1.390(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.395(3) . ?
C111 H111 0.9500 . ?
C201 C202 1.393(3) . ?
C201 C206 1.406(3) . ?
C202 C203 1.387(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.400(4) . ?
C203 H203 0.9500 . ?
C204 C205 1.383(3) . ?
C204 H204 0.9500 . ?
C205 C206 1.400(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.448(3) . ?
C207 C208 1.399(3) . ?
C207 C212 1.400(3) . ?
C208 C209 1.392(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.397(3) . ?
C209 H209 0.9500 . ?
C210 C211 1.387(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.395(3) . ?
C211 H211 0.9500 . ?

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 N2 176.36(7) . 2_666 ?
N1 Cu1 Cu2 137.53(5) . 2_666 ?
N2 Cu1 Cu2 45.72(5) 2_666 2_666 ?
N1 Cu1 Cu2 45.91(5) . . ?
N2 Cu1 Cu2 137.44(5) 2_666 . ?
Cu2 Cu1 Cu2 91.734(12) 2_666 . ?
N2 Cu2 N1 176.44(7) . . ?
N2 Cu2 Cu1 46.70(5) . 2_666 ?
N1 Cu2 Cu1 133.33(5) . 2_666 ?
N2 Cu2 Cu1 134.95(5) . . ?
N1 Cu2 Cu1 45.17(5) . . ?
Cu1 Cu2 Cu1 88.266(12) 2_666 . ?
C112 N1 C101 104.98(16) . . ?
C112 N1 Cu1 120.90(13) . . ?
C101 N1 Cu1 119.44(13) . . ?
C112 N1 Cu2 113.31(13) . . ?
C101 N1 Cu2 108.00(12) . . ?
Cu1 N1 Cu2 88.92(7) . . ?
C212 N2 C201 105.01(15) . . ?
C212 N2 Cu2 123.00(13) . . ?
C201 N2 Cu2 119.92(13) . . ?
C212 N2 Cu1 108.30(12) . 2_666 ?
C201 N2 Cu1 110.91(12) . 2_666 ?
Cu2 N2 Cu1 87.57(7) . 2_666 ?
C102 C101 C106 121.34(19) . . ?
C102 C101 N1 127.70(19) . . ?
C106 C101 N1 110.96(17) . . ?
C103 C102 C101 117.8(2) . . ?
C103 C102 H102 121.1 . . ?
C101 C102 H102 121.1 . . ?
C102 C103 C104 121.3(2) . . ?
C102 C103 H103 119.4 . . ?
C104 C103 H103 119.4 . . ?
C105 C104 C103 120.9(2) . . ?
C105 C104 H104 119.5 . . ?
C103 C104 H104 119.5 . . ?
C104 C105 C106 118.7(2) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C105 C106 C101 119.88(19) . . ?
C105 C106 C107 133.71(19) . . ?
C101 C106 C107 106.41(17) . . ?
C108 C107 C112 119.99(19) . . ?
C108 C107 C106 133.31(19) . . ?
C112 C107 C106 106.70(17) . . ?
C109 C108 C107 118.66(19) . . ?
C109 C108 H108 120.7 . . ?
C107 C108 H108 120.7 . . ?
C108 C109 C110 120.89(19) . . ?
C108 C109 H109 119.6 . . ?
C110 C109 H109 119.6 . . ?
C111 C110 C109 121.17(19) . . ?
C111 C110 H110 119.4 . . ?
C109 C110 H110 119.4 . . ?
C110 C111 C112 117.83(19) . . ?
C110 C111 H111 121.1 . . ?
C112 C111 H111 121.1 . . ?
C111 C112 C107 121.39(18) . . ?
C111 C112 N1 127.72(18) . . ?
C107 C112 N1 110.88(17) . . ?
C202 C201 C206 121.84(18) . . ?
C202 C201 N2 127.58(19) . . ?
C206 C201 N2 110.59(17) . . ?
C203 C202 C201 117.8(2) . . ?
C203 C202 H202 121.1 . . ?
C201 C202 H202 121.1 . . ?
C202 C203 C204 121.1(2) . . ?
C202 C203 H203 119.5 . . ?
C204 C203 H203 119.5 . . ?
C205 C204 C203 121.06(19) . . ?
C205 C204 H204 119.5 . . ?
C203 C204 H204 119.5 . . ?
C204 C205 C206 118.8(2) . . ?
C204 C205 H205 120.6 . . ?
C206 C205 H205 120.6 . . ?
C205 C206 C201 119.45(19) . . ?
C205 C206 C207 133.8(2) . . ?
C201 C206 C207 106.73(17) . . ?
C208 C207 C212 119.84(18) . . ?
C208 C207 C206 133.45(19) . . ?
C212 C207 C206 106.67(17) . . ?
C209 C208 C207 118.9(2) . . ?
C209 C208 H208 120.6 . . ?
C207 C208 H208 120.6 . . ?
C208 C209 C210 120.5(2) . . ?
C208 C209 H209 119.7 . . ?
C210 C209 H209 119.7 . . ?
C211 C210 C209 121.28(19) . . ?
C211 C210 H210 119.4 . . ?
C209 C210 H210 119.4 . . ?
C210 C211 C212 118.04(19) . . ?
C210 C211 H211 121.0 . . ?
C212 C211 H211 121.0 . . ?
C211 C212 C207 121.40(18) . . ?
C211 C212 N2 127.64(18) . . ?
C207 C212 N2 110.94(16) . . ?

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 C112 -121.99(13) 2_666 . . . ?
Cu2 Cu1 N1 C112 -116.74(17) . . . . ?
Cu2 Cu1 N1 C101 104.88(14) 2_666 . . . ?
Cu2 Cu1 N1 C101 110.13(16) . . . . ?
Cu2 Cu1 N1 Cu2 -5.25(10) 2_666 . . . ?
Cu1 Cu2 N2 C212 -110.31(16) 2_666 . . . ?
Cu1 Cu2 N2 C212 -112.34(14) . . . . ?
Cu1 Cu2 N2 C201 112.81(16) 2_666 . . . ?
Cu1 Cu2 N2 C201 110.78(13) . . . . ?
Cu1 Cu2 N2 Cu1 -2.03(10) . . . 2_666 ?
C112 N1 C101 C102 -176.1(2) . . . . ?
Cu1 N1 C101 C102 -36.6(3) . . . . ?
Cu2 N1 C101 C102 62.7(2) . . . . ?
C112 N1 C101 C106 2.9(2) . . . . ?
Cu1 N1 C101 C106 142.46(14) . . . . ?
Cu2 N1 C101 C106 -118.30(15) . . . . ?
C106 C101 C102 C103 1.3(3) . . . . ?
N1 C101 C102 C103 -179.80(19) . . . . ?
C101 C102 C103 C104 0.3(3) . . . . ?
C102 C103 C104 C105 -1.0(4) . . . . ?
C103 C104 C105 C106 0.1(3) . . . . ?
C104 C105 C106 C101 1.4(3) . . . . ?
C104 C105 C106 C107 -177.5(2) . . . . ?
C102 C101 C106 C105 -2.2(3) . . . . ?
N1 C101 C106 C105 178.75(18) . . . . ?
C102 C101 C106 C107 177.05(18) . . . . ?
N1 C101 C106 C107 -2.0(2) . . . . ?
C105 C106 C107 C108 -1.4(4) . . . . ?
C101 C106 C107 C108 179.5(2) . . . . ?
C105 C106 C107 C112 179.4(2) . . . . ?
C101 C106 C107 C112 0.3(2) . . . . ?
C112 C107 C108 C109 -2.3(3) . . . . ?
C106 C107 C108 C109 178.6(2) . . . . ?
C107 C108 C109 C110 0.0(3) . . . . ?
C108 C109 C110 C111 1.7(3) . . . . ?
C109 C110 C111 C112 -1.1(3) . . . . ?
C110 C111 C112 C107 -1.2(3) . . . . ?
C110 C111 C112 N1 179.72(19) . . . . ?
C108 C107 C112 C111 3.0(3) . . . . ?
C106 C107 C112 C111 -177.75(18) . . . . ?
C108 C107 C112 N1 -177.83(18) . . . . ?
C106 C107 C112 N1 1.5(2) . . . . ?
C101 N1 C112 C111 176.51(19) . . . . ?
Cu1 N1 C112 C111 37.7(3) . . . . ?
Cu2 N1 C112 C111 -65.9(2) . . . . ?
C101 N1 C112 C107 -2.6(2) . . . . ?
Cu1 N1 C112 C107 -141.50(14) . . . . ?
Cu2 N1 C112 C107 114.97(15) . . . . ?
C212 N2 C201 C202 -177.9(2) . . . . ?
Cu2 N2 C201 C202 -34.3(3) . . . . ?
Cu1 N2 C201 C202 65.4(2) 2_666 . . . ?
C212 N2 C201 C206 2.2(2) . . . . ?
Cu2 N2 C201 C206 145.83(14) . . . . ?
Cu1 N2 C201 C206 -114.53(15) 2_666 . . . ?
C206 C201 C202 C203 0.2(3) . . . . ?
N2 C201 C202 C203 -179.65(19) . . . . ?
C201 C202 C203 C204 0.0(3) . . . . ?
C202 C203 C204 C205 0.5(3) . . . . ?
C203 C204 C205 C206 -1.2(3) . . . . ?
C204 C205 C206 C201 1.4(3) . . . . ?
C204 C205 C206 C207 -178.5(2) . . . . ?
C202 C201 C206 C205 -1.0(3) . . . . ?
N2 C201 C206 C205 178.94(18) . . . . ?
C202 C201 C206 C207 178.99(18) . . . . ?
N2 C201 C206 C207 -1.1(2) . . . . ?
C205 C206 C207 C208 -2.9(4) . . . . ?
C201 C206 C207 C208 177.2(2) . . . . ?
C205 C206 C207 C212 179.4(2) . . . . ?
C201 C206 C207 C212 -0.5(2) . . . . ?
C212 C207 C208 C209 -1.3(3) . . . . ?
C206 C207 C208 C209 -178.7(2) . . . . ?
C207 C208 C209 C210 -0.4(3) . . . . ?
C208 C209 C210 C211 1.1(3) . . . . ?
C209 C210 C211 C212 -0.1(3) . . . . ?
C210 C211 C212 C207 -1.6(3) . . . . ?
C210 C211 C212 N2 176.54(19) . . . . ?
C208 C207 C212 C211 2.3(3) . . . . ?
C206 C207 C212 C211 -179.66(18) . . . . ?
C208 C207 C212 N2 -176.11(18) . . . . ?
C206 C207 C212 N2 2.0(2) . . . . ?
C201 N2 C212 C211 179.16(19) . . . . ?
Cu2 N2 C212 C211 37.0(3) . . . . ?
Cu1 N2 C212 C211 -62.3(2) 2_666 . . . ?
C201 N2 C212 C207 -2.6(2) . . . . ?
Cu2 N2 C212 C207 -144.75(14) . . . . ?
Cu1 N2 C212 C207 115.96(14) 2_666 . . . ?

_refine_diff_density_max         0.563
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.092

####################################################################### 
# 
# 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_jk1312a
_database_code_depnum_ccdc_archive 'CCDC 2281131'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C36 H44 Cu N5 O2'
_chemical_formula_sum            'C36 H44 Cu N5 O2'
_exptl_crystal_recrystallization_method 'THF/diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         642.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.71940(11)
_cell_length_b                   13.23166(17)
_cell_length_c                   20.6802(2)
_cell_angle_alpha                106.7219(10)
_cell_angle_beta                 106.8077(8)
_cell_angle_gamma                90.6783(9)
_cell_volume                     3173.69(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    52418
_cell_measurement_theta_min      3.5200
_cell_measurement_theta_max      79.5210
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_F_000             1360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.044
_exptl_absorpt_coefficient_mu    1.287
_shelx_estimated_absorpt_T_min   0.915
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.876
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            68602
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_av_R_equivalents  0.0500
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.507
_diffrn_reflns_theta_max         80.687
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             13173
_reflns_number_gt                12255
_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       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²+1.9066P] 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         13173
_refine_ls_number_parameters     820
_refine_ls_number_restraints     43
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.1041
_refine_ls_wR_factor_gt          0.1023
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_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 0.16779(2) -0.01975(2) 0.79032(2) 0.01895(7) Uani 1 1 d . . . . .
O51 O -0.35670(10) -0.26750(10) 0.57465(6) 0.0278(3) Uani 1 1 d . . . . .
O52 O -0.25250(10) 0.23256(10) 0.91298(6) 0.0252(2) Uani 1 1 d . . . . .
N1 N 0.24918(11) -0.07823(10) 0.71413(7) 0.0176(3) Uani 1 1 d . . . . .
N2 N 0.29105(11) 0.10636(10) 0.82173(7) 0.0174(2) Uani 1 1 d . . . . .
N3 N 0.30856(11) -0.08926(10) 0.85435(7) 0.0173(2) Uani 1 1 d . . . . .
N4 N 0.16978(11) 0.13253(10) 0.65912(7) 0.0189(3) Uani 1 1 d . . . . .
N5 N 0.01310(11) -0.02338(10) 0.77996(7) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.35939(14) -0.15482(13) 0.80264(8) 0.0215(3) Uani 1 1 d . . . . .
H11J H 0.327111 -0.229411 0.787801 0.026 Uiso 1 1 calc R U . . .
H11K H 0.439465 -0.152401 0.826338 0.026 Uiso 1 1 calc R U . . .
C12 C 0.34375(13) -0.11977(12) 0.73734(8) 0.0182(3) Uani 1 1 d . . . . .
C13 C 0.42337(13) -0.13185(13) 0.70289(8) 0.0209(3) Uani 1 1 d . . . . .
H13 H 0.489415 -0.161393 0.720355 0.025 Uiso 1 1 calc R U . . .
C14 C 0.40550(14) -0.10023(13) 0.64246(9) 0.0228(3) Uani 1 1 d . . . . .
H14 H 0.457579 -0.110450 0.616810 0.027 Uiso 1 1 calc R U . . .
C15 C 0.31055(14) -0.05361(13) 0.62033(8) 0.0218(3) Uani 1 1 d . . . . .
H15 H 0.297227 -0.029772 0.579789 0.026 Uiso 1 1 calc R U . . .
C16 C 0.23453(13) -0.04197(12) 0.65817(8) 0.0179(3) Uani 1 1 d . . . . .
C17 C 0.13544(13) 0.01791(12) 0.63972(8) 0.0194(3) Uani 1 1 d . . . . .
H17A H 0.096490 -0.009756 0.588217 0.023 Uiso 1 1 calc R U . . .
H17B H 0.083665 0.006859 0.665347 0.023 Uiso 1 1 calc R U . . .
C21 C 0.38430(13) 0.00720(13) 0.89977(8) 0.0213(3) Uani 1 1 d . . . . .
H21A H 0.459365 -0.013455 0.917192 0.026 Uiso 1 1 calc R U . . .
H21B H 0.359528 0.040618 0.941492 0.026 Uiso 1 1 calc R U . . .
C22 C 0.38911(13) 0.08720(12) 0.86094(8) 0.0187(3) Uani 1 1 d . . . . .
C23 C 0.48837(13) 0.13826(13) 0.86576(8) 0.0203(3) Uani 1 1 d . . . . .
H23 H 0.556517 0.123482 0.893684 0.024 Uiso 1 1 calc R U . . .
C24 C 0.48596(13) 0.21149(13) 0.82887(8) 0.0213(3) Uani 1 1 d . . . . .
H24 H 0.552384 0.249540 0.832646 0.026 Uiso 1 1 calc R U . . .
C25 C 0.38573(13) 0.22825(12) 0.78663(8) 0.0205(3) Uani 1 1 d . . . . .
H25 H 0.382564 0.276806 0.760219 0.025 Uiso 1 1 calc R U . . .
C26 C 0.28923(13) 0.17286(12) 0.78330(8) 0.0174(3) Uani 1 1 d . . . . .
C27 C 0.17907(13) 0.18527(12) 0.73455(8) 0.0195(3) Uani 1 1 d . . . . .
H27A H 0.118809 0.154057 0.746502 0.023 Uiso 1 1 calc R U . . .
H27B H 0.170677 0.261671 0.741839 0.023 Uiso 1 1 calc R U . . .
C31 C 0.27400(13) -0.15351(12) 0.89599(8) 0.0197(3) Uani 1 1 d . . . . .
C32 C 0.36884(14) -0.20933(13) 0.93128(8) 0.0230(3) Uani 1 1 d . . . . .
H32A H 0.390071 -0.262692 0.894641 0.034 Uiso 1 1 calc R U . . .
H32B H 0.344697 -0.243979 0.961288 0.034 Uiso 1 1 calc R U . . .
H32C H 0.432324 -0.156962 0.960430 0.034 Uiso 1 1 calc R U . . .
C33 C 0.17787(14) -0.23495(14) 0.84459(10) 0.0258(3) Uani 1 1 d . . . . .
H33A H 0.117653 -0.198077 0.823005 0.039 Uiso 1 1 calc R U . . .
H33B H 0.151549 -0.276026 0.870460 0.039 Uiso 1 1 calc R U . . .
H33C H 0.202889 -0.282871 0.807402 0.039 Uiso 1 1 calc R U . . .
C34 C 0.22981(16) -0.08155(14) 0.95272(10) 0.0282(4) Uani 1 1 d . . . . .
H34A H 0.291515 -0.036550 0.991299 0.042 Uiso 1 1 calc R U . . .
H34B H 0.191191 -0.125316 0.971497 0.042 Uiso 1 1 calc R U . . .
H34C H 0.178486 -0.036779 0.931638 0.042 Uiso 1 1 calc R U . . .
C41 C 0.10474(14) 0.18544(13) 0.60778(8) 0.0230(3) Uani 1 1 d . . . . .
C42 C 0.12069(15) 0.13402(14) 0.53524(9) 0.0267(3) Uani 1 1 d . . . . .
H42A H 0.084590 0.172792 0.502416 0.040 Uiso 1 1 calc R U . . .
H42B H 0.087938 0.060060 0.516674 0.040 Uiso 1 1 calc R U . . .
H42C H 0.199754 0.136329 0.540214 0.040 Uiso 1 1 calc R U . . .
C43 C 0.15283(18) 0.30190(14) 0.63094(10) 0.0336(4) Uani 1 1 d . . . . .
H43A H 0.233544 0.305820 0.643732 0.050 Uiso 1 1 calc R U . . .
H43B H 0.131256 0.342337 0.672028 0.050 Uiso 1 1 calc R U . . .
H43C H 0.124357 0.331812 0.591820 0.050 Uiso 1 1 calc R U . . .
C44 C -0.01839(15) 0.17946(15) 0.60187(10) 0.0307(4) Uani 1 1 d . . . . .
H44A H -0.058471 0.210170 0.565143 0.046 Uiso 1 1 calc R U . . .
H44B H -0.027713 0.219234 0.647451 0.046 Uiso 1 1 calc R U . . .
H44C H -0.047611 0.105155 0.589230 0.046 Uiso 1 1 calc R U . . .
C501 C -0.06977(13) -0.08976(12) 0.72419(8) 0.0184(3) Uani 1 1 d . . . . .
C502 C -0.05945(14) -0.17587(13) 0.66916(9) 0.0218(3) Uani 1 1 d . . . . .
H502 H 0.011607 -0.193422 0.666271 0.026 Uiso 1 1 calc R U . . .
C503 C -0.15375(14) -0.23566(13) 0.61871(9) 0.0233(3) Uani 1 1 d . . . . .
H503 H -0.146884 -0.294175 0.581265 0.028 Uiso 1 1 calc R U . . .
C504 C -0.25933(14) -0.21023(13) 0.62263(8) 0.0213(3) Uani 1 1 d . . . . .
C505 C -0.27139(13) -0.12450(12) 0.67621(8) 0.0193(3) Uani 1 1 d . . . . .
H505 H -0.342856 -0.107429 0.678446 0.023 Uiso 1 1 calc R U . . .
C506 C -0.17691(13) -0.06323(12) 0.72711(8) 0.0175(3) Uani 1 1 d . . . . .
C507 C -0.15809(12) 0.02686(12) 0.78927(8) 0.0173(3) Uani 1 1 d . . . . .
C508 C -0.22683(12) 0.08981(12) 0.82226(8) 0.0181(3) Uani 1 1 d . . . . .
H508 H -0.304845 0.075798 0.802935 0.022 Uiso 1 1 calc R U . . .
C509 C -0.17927(13) 0.17290(12) 0.88356(8) 0.0190(3) Uani 1 1 d . . . . .
C510 C -0.06372(13) 0.19366(13) 0.91299(8) 0.0206(3) Uani 1 1 d . . . . .
H510 H -0.032765 0.250712 0.955225 0.025 Uiso 1 1 calc R U . . .
C511 C 0.00537(13) 0.13177(13) 0.88100(8) 0.0193(3) Uani 1 1 d . . . . .
H511 H 0.083260 0.146328 0.901029 0.023 Uiso 1 1 calc R U . . .
C512 C -0.04089(12) 0.04739(12) 0.81873(8) 0.0172(3) Uani 1 1 d . . . . .
C513 C -0.34779(16) -0.36675(14) 0.52749(10) 0.0311(4) Uani 1 1 d . . . . .
H51A H -0.312006 -0.354951 0.493828 0.047 Uiso 1 1 calc R U . . .
H51B H -0.421662 -0.404159 0.501522 0.047 Uiso 1 1 calc R U . . .
H51C H -0.303566 -0.409604 0.554605 0.047 Uiso 1 1 calc R U . . .
C514 C -0.21083(15) 0.33338(14) 0.96318(9) 0.0271(4) Uani 1 1 d . . . . .
H51D H -0.170738 0.374336 0.943477 0.041 Uiso 1 1 calc R U . . .
H51E H -0.160663 0.324305 1.006597 0.041 Uiso 1 1 calc R U . . .
H51F H -0.272279 0.371265 0.974187 0.041 Uiso 1 1 calc R U . . .
Cu2 Cu 0.66767(2) 0.56123(2) 0.77859(2) 0.01795(7) Uani 1 1 d . . . . .
O101 O 0.23214(10) 0.44560(11) 0.89659(6) 0.0277(3) Uani 1 1 d . . . . .
N6 N 0.78312(11) 0.46233(10) 0.81514(7) 0.0175(2) Uani 1 1 d . . . . .
N7 N 0.75147(11) 0.53956(10) 0.70327(7) 0.0167(2) Uani 1 1 d . . . . .
N8 N 0.80850(10) 0.68513(10) 0.84159(6) 0.0161(2) Uani 1 1 d . . . . .
N9 N 0.65771(11) 0.28104(10) 0.65436(7) 0.0180(3) Uani 1 1 d . . . . .
N10 N 0.51299(11) 0.56120(10) 0.76392(7) 0.0182(3) Uani 1 1 d . . . . .
C61 C 0.88227(13) 0.63343(13) 0.88919(8) 0.0215(3) Uani 1 1 d . . . . .
H61A H 0.857547 0.641573 0.931460 0.026 Uiso 1 1 calc R U . . .
H61B H 0.958214 0.669207 0.905447 0.026 Uiso 1 1 calc R U . . .
C62 C 0.88331(13) 0.51665(12) 0.85285(8) 0.0183(3) Uani 1 1 d . . . . .
C63 C 0.98012(13) 0.46942(13) 0.85644(8) 0.0211(3) Uani 1 1 d . . . . .
H63 H 1.049399 0.509298 0.883568 0.025 Uiso 1 1 calc R U . . .
C64 C 0.97449(14) 0.36215(13) 0.81956(9) 0.0222(3) Uani 1 1 d . . . . .
H64 H 1.039743 0.327256 0.822116 0.027 Uiso 1 1 calc R U . . .
C65 C 0.87236(14) 0.30744(12) 0.77923(8) 0.0206(3) Uani 1 1 d . . . . .
H65 H 0.866584 0.234600 0.753050 0.025 Uiso 1 1 calc R U . . .
C66 C 0.77784(13) 0.36044(12) 0.77740(8) 0.0172(3) Uani 1 1 d . . . . .
C67 C 0.66577(13) 0.30444(12) 0.73005(8) 0.0188(3) Uani 1 1 d . . . . .
H67A H 0.653323 0.237366 0.740215 0.023 Uiso 1 1 calc R U . . .
H67B H 0.607617 0.349717 0.740399 0.023 Uiso 1 1 calc R U . . .
C71 C 0.86089(13) 0.69965(12) 0.78894(8) 0.0198(3) Uani 1 1 d . . . . .
H71A H 0.940459 0.722871 0.813104 0.024 Uiso 1 1 calc R U . . .
H71B H 0.827504 0.756740 0.770294 0.024 Uiso 1 1 calc R U . . .
C72 C 0.84865(13) 0.60030(12) 0.72743(8) 0.0179(3) Uani 1 1 d . . . . .
C73 C 0.93244(13) 0.57443(13) 0.69698(9) 0.0211(3) Uani 1 1 d . . . . .
H73 H 1.000628 0.618128 0.715103 0.025 Uiso 1 1 calc R U . . .
C74 C 0.91485(15) 0.48354(13) 0.63954(9) 0.0243(3) Uani 1 1 d . . . . .
H74 H 0.970000 0.465510 0.616707 0.029 Uiso 1 1 calc R U . . .
C75 C 0.81608(14) 0.41934(13) 0.61581(8) 0.0219(3) Uani 1 1 d . . . . .
H75 H 0.802657 0.356513 0.576783 0.026 Uiso 1 1 calc R U . . .
C76 C 0.73695(13) 0.44857(12) 0.65020(8) 0.0174(3) Uani 1 1 d . . . . .
C77 C 0.63262(13) 0.37582(12) 0.63087(8) 0.0187(3) Uani 1 1 d . . . . .
H77A H 0.580031 0.414400 0.653569 0.022 Uiso 1 1 calc R U . . .
H77B H 0.597410 0.353685 0.578861 0.022 Uiso 1 1 calc R U . . .
C81 C 0.77601(13) 0.78895(12) 0.88195(8) 0.0183(3) Uani 1 1 d . . . . .
C82 C 0.87423(14) 0.87551(12) 0.91703(8) 0.0218(3) Uani 1 1 d . . . . .
H82A H 0.849871 0.941279 0.942008 0.033 Uiso 1 1 calc R U . . .
H82B H 0.903015 0.888029 0.880558 0.033 Uiso 1 1 calc R U . . .
H82C H 0.932440 0.852419 0.950886 0.033 Uiso 1 1 calc R U . . .
C83 C 0.72788(15) 0.77044(13) 0.93805(9) 0.0236(3) Uani 1 1 d . . . . .
H83A H 0.787922 0.763698 0.978290 0.035 Uiso 1 1 calc R U . . .
H83B H 0.677065 0.705198 0.917336 0.035 Uiso 1 1 calc R U . . .
H83C H 0.687909 0.830599 0.954384 0.035 Uiso 1 1 calc R U . . .
C84 C 0.68277(13) 0.82388(13) 0.82973(9) 0.0217(3) Uani 1 1 d . . . . .
H84A H 0.658022 0.889130 0.855068 0.033 Uiso 1 1 calc R U . . .
H84B H 0.620867 0.767910 0.807997 0.033 Uiso 1 1 calc R U . . .
H84C H 0.709749 0.836964 0.792718 0.033 Uiso 1 1 calc R U . . .
C91 C 0.58552(14) 0.18208(13) 0.60657(8) 0.0216(3) Uani 1 1 d . . . . .
C92 C 0.62816(18) 0.08871(14) 0.63207(10) 0.0359(4) Uani 1 1 d . . . . .
H92A H 0.591649 0.022125 0.595978 0.054 Uiso 1 1 calc R U . . .
H92B H 0.612144 0.093294 0.676365 0.054 Uiso 1 1 calc R U . . .
H92C H 0.708098 0.090679 0.640268 0.054 Uiso 1 1 calc R U . . .
C93 C 0.59590(17) 0.16163(14) 0.53190(9) 0.0318(4) Uani 1 1 d . . . . .
H93A H 0.674055 0.169435 0.534951 0.048 Uiso 1 1 calc R U . . .
H93B H 0.556898 0.212893 0.510271 0.048 Uiso 1 1 calc R U . . .
H93C H 0.563376 0.089509 0.502775 0.048 Uiso 1 1 calc R U . . .
C94 C 0.46395(15) 0.18891(15) 0.60311(10) 0.0317(4) Uani 1 1 d . . . . .
H94A H 0.419442 0.125107 0.567868 0.048 Uiso 1 1 calc R U . . .
H94B H 0.438667 0.251694 0.589550 0.048 Uiso 1 1 calc R U . . .
H94C H 0.455992 0.194302 0.649691 0.048 Uiso 1 1 calc R U . . .
C101 C 0.45449(12) 0.53252(12) 0.80326(8) 0.0167(3) Uani 1 1 d . . . . .
C102 C 0.49614(13) 0.50505(12) 0.86575(8) 0.0197(3) Uani 1 1 d . . . . .
H102 H 0.573499 0.506266 0.886225 0.024 Uiso 1 1 calc R U . . .
C103 C 0.42316(13) 0.47602(13) 0.89747(8) 0.0205(3) Uani 1 1 d . . . . .
H103 H 0.450788 0.457495 0.939938 0.025 Uiso 1 1 calc R U . . .
C104 C 0.30892(13) 0.47387(12) 0.86719(8) 0.0195(3) Uani 1 1 d . . . . .
C105 C 0.26551(13) 0.50048(12) 0.80538(8) 0.0182(3) Uani 1 1 d . . . . .
H105 H 0.187935 0.498697 0.785466 0.022 Uiso 1 1 calc R U . . .
C106 C 0.33812(12) 0.53012(11) 0.77268(8) 0.0166(3) Uani 1 1 d . . . . .
C107 C 0.32517(12) 0.55918(12) 0.70929(8) 0.0172(3) Uani 1 1 d . . . . .
C108 C 0.23376(13) 0.57151(13) 0.65533(8) 0.0211(3) Uani 1 1 d . . . . .
H108 H 0.160712 0.561347 0.657113 0.025 Uiso 1 1 calc R U . . .
C109 C 0.25283(14) 0.59874(15) 0.59973(8) 0.0251(3) Uani 1 1 d D U . . .
O102 O 0.17011(11) 0.61168(15) 0.54319(7) 0.0443(4) Uani 1 1 d D U . . .
C114 C 0.0611(2) 0.6142(6) 0.5474(2) 0.0358(14) Uani 0.526(12) 1 d D U P A 1
H11A H 0.029877 0.542214 0.539901 0.054 Uiso 0.526(12) 1 calc R U P A 1
H11B H 0.015773 0.642624 0.510846 0.054 Uiso 0.526(12) 1 calc R U P A 1
H11C H 0.062010 0.659676 0.594299 0.054 Uiso 0.526(12) 1 calc R U P A 1
C115 C 0.0843(5) 0.6714(7) 0.5587(3) 0.0454(16) Uani 0.474(12) 1 d D U P A 2
H11D H 0.045705 0.636660 0.582577 0.068 Uiso 0.474(12) 1 calc R U P A 2
H11E H 0.032110 0.675977 0.514569 0.068 Uiso 0.474(12) 1 calc R U P A 2
H11F H 0.115530 0.742929 0.589800 0.068 Uiso 0.474(12) 1 calc R U P A 2
C110 C 0.36071(14) 0.61396(14) 0.59631(9) 0.0241(3) Uani 1 1 d . . . . .
H110 H 0.371206 0.631746 0.557102 0.029 Uiso 1 1 calc R U . . .
C111 C 0.45135(13) 0.60338(13) 0.64914(8) 0.0212(3) Uani 1 1 d . . . . .
H111 H 0.523922 0.614176 0.646740 0.025 Uiso 1 1 calc R U . . .
C112 C 0.43433(12) 0.57636(12) 0.70652(8) 0.0176(3) Uani 1 1 d . . . . .
C113 C 0.26647(15) 0.38725(15) 0.94519(9) 0.0273(4) Uani 1 1 d . . . . .
H11G H 0.302462 0.326493 0.924696 0.041 Uiso 1 1 calc R U . . .
H11H H 0.202094 0.361867 0.955319 0.041 Uiso 1 1 calc R U . . .
H11I H 0.318671 0.432947 0.989262 0.041 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 N5 1.9150(13) . ?
Cu1 N2 2.0952(13) . ?
Cu1 N1 2.1010(13) . ?
Cu1 N3 2.2746(14) . ?
O51 C504 1.3882(19) . ?
O51 C513 1.421(2) . ?
O52 C509 1.3892(19) . ?
O52 C514 1.416(2) . ?
N1 C16 1.342(2) . ?
N1 C12 1.346(2) . ?
N2 C26 1.341(2) . ?
N2 C22 1.348(2) . ?
N3 C11 1.4810(19) . ?
N3 C21 1.4822(19) . ?
N3 C31 1.5129(19) . ?
N4 C17 1.4780(19) . ?
N4 C27 1.4829(19) . ?
N4 C41 1.495(2) . ?
N5 C512 1.376(2) . ?
N5 C501 1.380(2) . ?
C11 C12 1.512(2) . ?
C11 H11J 0.9900 . ?
C11 H11K 0.9900 . ?
C12 C13 1.384(2) . ?
C13 C14 1.388(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.510(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.512(2) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.389(2) . ?
C23 C24 1.391(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.396(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.513(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.531(2) . ?
C31 C34 1.533(2) . ?
C31 C32 1.535(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C42 1.532(2) . ?
C41 C44 1.535(2) . ?
C41 C43 1.537(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C501 C502 1.398(2) . ?
C501 C506 1.425(2) . ?
C502 C503 1.390(2) . ?
C502 H502 0.9500 . ?
C503 C504 1.408(2) . ?
C503 H503 0.9500 . ?
C504 C505 1.385(2) . ?
C505 C506 1.401(2) . ?
C505 H505 0.9500 . ?
C506 C507 1.437(2) . ?
C507 C508 1.400(2) . ?
C507 C512 1.427(2) . ?
C508 C509 1.386(2) . ?
C508 H508 0.9500 . ?
C509 C510 1.408(2) . ?
C510 C511 1.386(2) . ?
C510 H510 0.9500 . ?
C511 C512 1.404(2) . ?
C511 H511 0.9500 . ?
C513 H51A 0.9800 . ?
C513 H51B 0.9800 . ?
C513 H51C 0.9800 . ?
C514 H51D 0.9800 . ?
C514 H51E 0.9800 . ?
C514 H51F 0.9800 . ?
Cu2 N10 1.9020(13) . ?
Cu2 N7 2.0869(12) . ?
Cu2 N6 2.1006(13) . ?
Cu2 N8 2.2238(12) . ?
O101 C104 1.3888(18) . ?
O101 C113 1.413(2) . ?
N6 C66 1.339(2) . ?
N6 C62 1.353(2) . ?
N7 C76 1.3435(19) . ?
N7 C72 1.346(2) . ?
N8 C61 1.478(2) . ?
N8 C71 1.4845(19) . ?
N8 C81 1.5190(19) . ?
N9 C77 1.477(2) . ?
N9 C67 1.4779(19) . ?
N9 C91 1.4955(19) . ?
N10 C101 1.3714(19) . ?
N10 C112 1.380(2) . ?
C61 C62 1.513(2) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 C63 1.380(2) . ?
C63 C64 1.394(2) . ?
C63 H63 0.9500 . ?
C64 C65 1.382(2) . ?
C64 H64 0.9500 . ?
C65 C66 1.396(2) . ?
C65 H65 0.9500 . ?
C66 C67 1.513(2) . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C71 C72 1.513(2) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.386(2) . ?
C73 C74 1.388(2) . ?
C73 H73 0.9500 . ?
C74 C75 1.385(2) . ?
C74 H74 0.9500 . ?
C75 C76 1.390(2) . ?
C75 H75 0.9500 . ?
C76 C77 1.513(2) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C81 C84 1.532(2) . ?
C81 C83 1.533(2) . ?
C81 C82 1.537(2) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C91 C92 1.524(3) . ?
C91 C94 1.532(2) . ?
C91 C93 1.534(2) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C101 C102 1.401(2) . ?
C101 C106 1.427(2) . ?
C102 C103 1.388(2) . ?
C102 H102 0.9500 . ?
C103 C104 1.402(2) . ?
C103 H103 0.9500 . ?
C104 C105 1.385(2) . ?
C105 C106 1.403(2) . ?
C105 H105 0.9500 . ?
C106 C107 1.435(2) . ?
C107 C108 1.408(2) . ?
C107 C112 1.424(2) . ?
C108 C109 1.381(2) . ?
C108 H108 0.9500 . ?
C109 O102 1.383(2) . ?
C109 C110 1.409(2) . ?
O102 C115 1.4128(19) . ?
O102 C114 1.4146(18) . ?
C114 H11A 0.9800 . ?
C114 H11B 0.9800 . ?
C114 H11C 0.9800 . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C110 C111 1.380(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.405(2) . ?
C111 H111 0.9500 . ?
C113 H11G 0.9800 . ?
C113 H11H 0.9800 . ?
C113 H11I 0.9800 . ?

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
N5 Cu1 N2 132.02(6) . . ?
N5 Cu1 N1 129.91(5) . . ?
N2 Cu1 N1 80.54(5) . . ?
N5 Cu1 N3 132.76(5) . . ?
N2 Cu1 N3 81.38(5) . . ?
N1 Cu1 N3 80.31(5) . . ?
C504 O51 C513 117.14(14) . . ?
C509 O52 C514 117.81(13) . . ?
C16 N1 C12 118.87(13) . . ?
C16 N1 Cu1 121.50(11) . . ?
C12 N1 Cu1 114.96(10) . . ?
C26 N2 C22 119.15(13) . . ?
C26 N2 Cu1 121.82(10) . . ?
C22 N2 Cu1 112.81(10) . . ?
C11 N3 C21 109.68(12) . . ?
C11 N3 C31 111.17(12) . . ?
C21 N3 C31 113.39(12) . . ?
C11 N3 Cu1 105.82(9) . . ?
C21 N3 Cu1 101.73(9) . . ?
C31 N3 Cu1 114.41(9) . . ?
C17 N4 C27 110.24(12) . . ?
C17 N4 C41 113.99(12) . . ?
C27 N4 C41 115.40(12) . . ?
C512 N5 C501 104.96(13) . . ?
C512 N5 Cu1 128.45(10) . . ?
C501 N5 Cu1 125.92(11) . . ?
N3 C11 C12 113.82(13) . . ?
N3 C11 H11J 108.8 . . ?
C12 C11 H11J 108.8 . . ?
N3 C11 H11K 108.8 . . ?
C12 C11 H11K 108.8 . . ?
H11J C11 H11K 107.7 . . ?
N1 C12 C13 122.08(15) . . ?
N1 C12 C11 117.21(13) . . ?
C13 C12 C11 120.71(14) . . ?
C12 C13 C14 119.14(15) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 118.75(15) . . ?
C15 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C14 C15 C16 119.24(15) . . ?
C14 C15 H15 120.4 . . ?
C16 C15 H15 120.4 . . ?
N1 C16 C15 121.73(15) . . ?
N1 C16 C17 117.61(13) . . ?
C15 C16 C17 120.57(14) . . ?
N4 C17 C16 110.62(12) . . ?
N4 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?
N3 C21 C22 112.53(12) . . ?
N3 C21 H21A 109.1 . . ?
C22 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C22 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N2 C22 C23 122.12(15) . . ?
N2 C22 C21 115.85(13) . . ?
C23 C22 C21 122.02(15) . . ?
C22 C23 C24 118.63(15) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
C25 C24 C23 119.21(14) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 119.12(15) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
N2 C26 C25 121.62(15) . . ?
N2 C26 C27 118.13(13) . . ?
C25 C26 C27 120.23(14) . . ?
N4 C27 C26 111.35(12) . . ?
N4 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C31 C33 107.50(13) . . ?
N3 C31 C34 109.85(13) . . ?
C33 C31 C34 106.90(14) . . ?
N3 C31 C32 112.49(13) . . ?
C33 C31 C32 110.45(13) . . ?
C34 C31 C32 109.49(14) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C42 108.81(13) . . ?
N4 C41 C44 112.35(14) . . ?
C42 C41 C44 110.50(14) . . ?
N4 C41 C43 109.08(13) . . ?
C42 C41 C43 105.91(15) . . ?
C44 C41 C43 109.97(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C501 C502 128.20(15) . . ?
N5 C501 C506 112.23(13) . . ?
C502 C501 C506 119.56(14) . . ?
C503 C502 C501 119.61(15) . . ?
C503 C502 H502 120.2 . . ?
C501 C502 H502 120.2 . . ?
C502 C503 C504 120.56(15) . . ?
C502 C503 H503 119.7 . . ?
C504 C503 H503 119.7 . . ?
C505 C504 O51 115.76(15) . . ?
C505 C504 C503 120.74(15) . . ?
O51 C504 C503 123.49(15) . . ?
C504 C505 C506 119.20(15) . . ?
C504 C505 H505 120.4 . . ?
C506 C505 H505 120.4 . . ?
C505 C506 C501 120.32(14) . . ?
C505 C506 C507 134.35(15) . . ?
C501 C506 C507 105.29(13) . . ?
C508 C507 C512 120.46(14) . . ?
C508 C507 C506 134.38(14) . . ?
C512 C507 C506 105.16(13) . . ?
C509 C508 C507 118.95(14) . . ?
C509 C508 H508 120.5 . . ?
C507 C508 H508 120.5 . . ?
C508 C509 O52 115.77(14) . . ?
C508 C509 C510 120.95(14) . . ?
O52 C509 C510 123.28(14) . . ?
C511 C510 C509 120.73(14) . . ?
C511 C510 H510 119.6 . . ?
C509 C510 H510 119.6 . . ?
C510 C511 C512 119.36(14) . . ?
C510 C511 H511 120.3 . . ?
C512 C511 H511 120.3 . . ?
N5 C512 C511 128.09(14) . . ?
N5 C512 C507 112.35(13) . . ?
C511 C512 C507 119.55(14) . . ?
O51 C513 H51A 109.5 . . ?
O51 C513 H51B 109.5 . . ?
H51A C513 H51B 109.5 . . ?
O51 C513 H51C 109.5 . . ?
H51A C513 H51C 109.5 . . ?
H51B C513 H51C 109.5 . . ?
O52 C514 H51D 109.5 . . ?
O52 C514 H51E 109.5 . . ?
H51D C514 H51E 109.5 . . ?
O52 C514 H51F 109.5 . . ?
H51D C514 H51F 109.5 . . ?
H51E C514 H51F 109.5 . . ?
N10 Cu2 N7 128.09(5) . . ?
N10 Cu2 N6 132.58(6) . . ?
N7 Cu2 N6 80.96(5) . . ?
N10 Cu2 N8 132.19(5) . . ?
N7 Cu2 N8 82.04(5) . . ?
N6 Cu2 N8 81.90(5) . . ?
C104 O101 C113 117.84(13) . . ?
C66 N6 C62 118.91(14) . . ?
C66 N6 Cu2 120.88(10) . . ?
C62 N6 Cu2 111.80(10) . . ?
C76 N7 C72 119.08(13) . . ?
C76 N7 Cu2 122.28(10) . . ?
C72 N7 Cu2 113.21(10) . . ?
C61 N8 C71 109.64(12) . . ?
C61 N8 C81 112.47(12) . . ?
C71 N8 C81 111.79(12) . . ?
C61 N8 Cu2 103.48(9) . . ?
C71 N8 Cu2 104.51(9) . . ?
C81 N8 Cu2 114.35(9) . . ?
C77 N9 C67 110.61(12) . . ?
C77 N9 C91 114.24(12) . . ?
C67 N9 C91 114.56(12) . . ?
C101 N10 C112 105.20(12) . . ?
C101 N10 Cu2 127.09(11) . . ?
C112 N10 Cu2 127.21(10) . . ?
N8 C61 C62 111.96(12) . . ?
N8 C61 H61A 109.2 . . ?
C62 C61 H61A 109.2 . . ?
N8 C61 H61B 109.2 . . ?
C62 C61 H61B 109.2 . . ?
H61A C61 H61B 107.9 . . ?
N6 C62 C63 122.27(14) . . ?
N6 C62 C61 115.47(14) . . ?
C63 C62 C61 122.24(14) . . ?
C62 C63 C64 118.86(15) . . ?
C62 C63 H63 120.6 . . ?
C64 C63 H63 120.6 . . ?
C65 C64 C63 118.87(15) . . ?
C65 C64 H64 120.6 . . ?
C63 C64 H64 120.6 . . ?
C64 C65 C66 119.25(15) . . ?
C64 C65 H65 120.4 . . ?
C66 C65 H65 120.4 . . ?
N6 C66 C65 121.74(14) . . ?
N6 C66 C67 117.91(14) . . ?
C65 C66 C67 120.32(14) . . ?
N9 C67 C66 111.15(12) . . ?
N9 C67 H67A 109.4 . . ?
C66 C67 H67A 109.4 . . ?
N9 C67 H67B 109.4 . . ?
C66 C67 H67B 109.4 . . ?
H67A C67 H67B 108.0 . . ?
N8 C71 C72 113.46(12) . . ?
N8 C71 H71A 108.9 . . ?
C72 C71 H71A 108.9 . . ?
N8 C71 H71B 108.9 . . ?
C72 C71 H71B 108.9 . . ?
H71A C71 H71B 107.7 . . ?
N7 C72 C73 121.98(14) . . ?
N7 C72 C71 116.34(13) . . ?
C73 C72 C71 121.67(14) . . ?
C72 C73 C74 118.78(15) . . ?
C72 C73 H73 120.6 . . ?
C74 C73 H73 120.6 . . ?
C75 C74 C73 119.34(15) . . ?
C75 C74 H74 120.3 . . ?
C73 C74 H74 120.3 . . ?
C74 C75 C76 118.75(14) . . ?
C74 C75 H75 120.6 . . ?
C76 C75 H75 120.6 . . ?
N7 C76 C75 121.88(14) . . ?
N7 C76 C77 117.45(13) . . ?
C75 C76 C77 120.62(14) . . ?
N9 C77 C76 110.62(12) . . ?
N9 C77 H77A 109.5 . . ?
C76 C77 H77A 109.5 . . ?
N9 C77 H77B 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 108.1 . . ?
N8 C81 C84 107.99(12) . . ?
N8 C81 C83 109.57(12) . . ?
C84 C81 C83 106.42(13) . . ?
N8 C81 C82 111.91(12) . . ?
C84 C81 C82 110.59(13) . . ?
C83 C81 C82 110.19(13) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N9 C91 C92 108.83(13) . . ?
N9 C91 C94 112.78(14) . . ?
C92 C91 C94 110.12(15) . . ?
N9 C91 C93 108.48(13) . . ?
C92 C91 C93 107.18(15) . . ?
C94 C91 C93 109.28(15) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
H93A C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C91 C94 H94A 109.5 . . ?
C91 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C91 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
N10 C101 C102 127.67(14) . . ?
N10 C101 C106 112.30(13) . . ?
C102 C101 C106 120.01(14) . . ?
C103 C102 C101 119.30(14) . . ?
C103 C102 H102 120.4 . . ?
C101 C102 H102 120.4 . . ?
C102 C103 C104 120.42(14) . . ?
C102 C103 H103 119.8 . . ?
C104 C103 H103 119.8 . . ?
C105 C104 O101 115.60(14) . . ?
C105 C104 C103 121.48(14) . . ?
O101 C104 C103 122.92(14) . . ?
C104 C105 C106 118.83(14) . . ?
C104 C105 H105 120.6 . . ?
C106 C105 H105 120.6 . . ?
C105 C106 C101 119.95(14) . . ?
C105 C106 C107 134.92(14) . . ?
C101 C106 C107 105.10(13) . . ?
C108 C107 C112 120.19(14) . . ?
C108 C107 C106 134.39(14) . . ?
C112 C107 C106 105.42(13) . . ?
C109 C108 C107 118.42(15) . . ?
C109 C108 H108 120.8 . . ?
C107 C108 H108 120.8 . . ?
C108 C109 O102 123.89(16) . . ?
C108 C109 C110 121.44(16) . . ?
O102 C109 C110 114.67(15) . . ?
C109 O102 C115 117.4(3) . . ?
C109 O102 C114 118.4(2) . . ?
O102 C114 H11A 109.5 . . ?
O102 C114 H11B 109.5 . . ?
H11A C114 H11B 109.5 . . ?
O102 C114 H11C 109.5 . . ?
H11A C114 H11C 109.5 . . ?
H11B C114 H11C 109.5 . . ?
O102 C115 H11D 109.5 . . ?
O102 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
O102 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
C111 C110 C109 120.93(15) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C112 118.80(15) . . ?
C110 C111 H111 120.6 . . ?
C112 C111 H111 120.6 . . ?
N10 C112 C111 127.81(14) . . ?
N10 C112 C107 111.97(13) . . ?
C111 C112 C107 120.21(14) . . ?
O101 C113 H11G 109.5 . . ?
O101 C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
O101 C113 H11I 109.5 . . ?
H11G C113 H11I 109.5 . . ?
H11H C113 H11I 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
C21 N3 C11 C12 -83.01(16) . . . . ?
C31 N3 C11 C12 150.79(13) . . . . ?
Cu1 N3 C11 C12 26.00(15) . . . . ?
C16 N1 C12 C13 -3.8(2) . . . . ?
Cu1 N1 C12 C13 -159.98(12) . . . . ?
C16 N1 C12 C11 177.11(13) . . . . ?
Cu1 N1 C12 C11 20.94(17) . . . . ?
N3 C11 C12 N1 -33.12(19) . . . . ?
N3 C11 C12 C13 147.79(14) . . . . ?
N1 C12 C13 C14 0.0(2) . . . . ?
C11 C12 C13 C14 179.05(15) . . . . ?
C12 C13 C14 C15 2.6(2) . . . . ?
C13 C14 C15 C16 -1.5(2) . . . . ?
C12 N1 C16 C15 5.0(2) . . . . ?
Cu1 N1 C16 C15 159.57(11) . . . . ?
C12 N1 C16 C17 -171.60(13) . . . . ?
Cu1 N1 C16 C17 -17.04(17) . . . . ?
C14 C15 C16 N1 -2.4(2) . . . . ?
C14 C15 C16 C17 174.12(14) . . . . ?
C27 N4 C17 C16 -85.57(15) . . . . ?
C41 N4 C17 C16 142.79(13) . . . . ?
N1 C16 C17 N4 106.84(15) . . . . ?
C15 C16 C17 N4 -69.81(18) . . . . ?
C11 N3 C21 C22 73.41(17) . . . . ?
C31 N3 C21 C22 -161.65(13) . . . . ?
Cu1 N3 C21 C22 -38.30(14) . . . . ?
C26 N2 C22 C23 3.4(2) . . . . ?
Cu1 N2 C22 C23 156.16(12) . . . . ?
C26 N2 C22 C21 -177.04(13) . . . . ?
Cu1 N2 C22 C21 -24.24(16) . . . . ?
N3 C21 C22 N2 45.53(19) . . . . ?
N3 C21 C22 C23 -134.87(15) . . . . ?
N2 C22 C23 C24 0.1(2) . . . . ?
C21 C22 C23 C24 -179.52(14) . . . . ?
C22 C23 C24 C25 -2.4(2) . . . . ?
C23 C24 C25 C26 1.4(2) . . . . ?
C22 N2 C26 C25 -4.4(2) . . . . ?
Cu1 N2 C26 C25 -154.72(11) . . . . ?
C22 N2 C26 C27 174.46(13) . . . . ?
Cu1 N2 C26 C27 24.18(18) . . . . ?
C24 C25 C26 N2 2.1(2) . . . . ?
C24 C25 C26 C27 -176.77(14) . . . . ?
C17 N4 C27 C26 82.66(15) . . . . ?
C41 N4 C27 C26 -146.44(13) . . . . ?
N2 C26 C27 N4 -107.29(15) . . . . ?
C25 C26 C27 N4 71.62(17) . . . . ?
C11 N3 C31 C33 -68.26(16) . . . . ?
C21 N3 C31 C33 167.61(13) . . . . ?
Cu1 N3 C31 C33 51.53(14) . . . . ?
C11 N3 C31 C34 175.76(13) . . . . ?
C21 N3 C31 C34 51.64(18) . . . . ?
Cu1 N3 C31 C34 -64.44(14) . . . . ?
C11 N3 C31 C32 53.54(16) . . . . ?
C21 N3 C31 C32 -70.59(16) . . . . ?
Cu1 N3 C31 C32 173.34(10) . . . . ?
C17 N4 C41 C42 -61.22(17) . . . . ?
C27 N4 C41 C42 169.69(13) . . . . ?
C17 N4 C41 C44 61.47(17) . . . . ?
C27 N4 C41 C44 -67.62(17) . . . . ?
C17 N4 C41 C43 -176.32(14) . . . . ?
C27 N4 C41 C43 54.59(19) . . . . ?
C512 N5 C501 C502 -179.83(16) . . . . ?
Cu1 N5 C501 C502 9.0(2) . . . . ?
C512 N5 C501 C506 -0.72(17) . . . . ?
Cu1 N5 C501 C506 -171.92(11) . . . . ?
N5 C501 C502 C503 177.93(16) . . . . ?
C506 C501 C502 C503 -1.1(2) . . . . ?
C501 C502 C503 C504 0.0(3) . . . . ?
C513 O51 C504 C505 -168.30(15) . . . . ?
C513 O51 C504 C503 11.5(2) . . . . ?
C502 C503 C504 C505 0.8(3) . . . . ?
C502 C503 C504 O51 -179.03(15) . . . . ?
O51 C504 C505 C506 179.47(14) . . . . ?
C503 C504 C505 C506 -0.4(2) . . . . ?
C504 C505 C506 C501 -0.8(2) . . . . ?
C504 C505 C506 C507 -178.15(17) . . . . ?
N5 C501 C506 C505 -177.64(14) . . . . ?
C502 C501 C506 C505 1.6(2) . . . . ?
N5 C501 C506 C507 0.40(18) . . . . ?
C502 C501 C506 C507 179.60(14) . . . . ?
C505 C506 C507 C508 -1.7(3) . . . . ?
C501 C506 C507 C508 -179.31(17) . . . . ?
C505 C506 C507 C512 177.71(17) . . . . ?
C501 C506 C507 C512 0.09(16) . . . . ?
C512 C507 C508 C509 0.6(2) . . . . ?
C506 C507 C508 C509 179.91(16) . . . . ?
C507 C508 C509 O52 179.40(14) . . . . ?
C507 C508 C509 C510 -0.6(2) . . . . ?
C514 O52 C509 C508 -163.32(15) . . . . ?
C514 O52 C509 C510 16.7(2) . . . . ?
C508 C509 C510 C511 0.4(2) . . . . ?
O52 C509 C510 C511 -179.59(15) . . . . ?
C509 C510 C511 C512 -0.2(2) . . . . ?
C501 N5 C512 C511 -179.97(15) . . . . ?
Cu1 N5 C512 C511 -9.1(2) . . . . ?
C501 N5 C512 C507 0.78(17) . . . . ?
Cu1 N5 C512 C507 171.68(11) . . . . ?
C510 C511 C512 N5 -179.03(15) . . . . ?
C510 C511 C512 C507 0.2(2) . . . . ?
C508 C507 C512 N5 178.95(14) . . . . ?
C506 C507 C512 N5 -0.55(17) . . . . ?
C508 C507 C512 C511 -0.4(2) . . . . ?
C506 C507 C512 C511 -179.87(14) . . . . ?
C71 N8 C61 C62 -74.29(16) . . . . ?
C81 N8 C61 C62 160.68(12) . . . . ?
Cu2 N8 C61 C62 36.77(14) . . . . ?
C66 N6 C62 C63 -3.1(2) . . . . ?
Cu2 N6 C62 C63 -151.53(13) . . . . ?
C66 N6 C62 C61 175.32(13) . . . . ?
Cu2 N6 C62 C61 26.86(16) . . . . ?
N8 C61 C62 N6 -45.62(18) . . . . ?
N8 C61 C62 C63 132.77(15) . . . . ?
N6 C62 C63 C64 0.4(2) . . . . ?
C61 C62 C63 C64 -177.87(15) . . . . ?
C62 C63 C64 C65 1.6(2) . . . . ?
C63 C64 C65 C66 -1.0(2) . . . . ?
C62 N6 C66 C65 3.7(2) . . . . ?
Cu2 N6 C66 C65 149.25(12) . . . . ?
C62 N6 C66 C67 -174.13(13) . . . . ?
Cu2 N6 C66 C67 -28.60(17) . . . . ?
C64 C65 C66 N6 -1.7(2) . . . . ?
C64 C65 C66 C67 176.08(14) . . . . ?
C77 N9 C67 C66 -81.01(16) . . . . ?
C91 N9 C67 C66 148.13(13) . . . . ?
N6 C66 C67 N9 110.80(15) . . . . ?
C65 C66 C67 N9 -67.08(18) . . . . ?
C61 N8 C71 C72 80.31(16) . . . . ?
C81 N8 C71 C72 -154.27(13) . . . . ?
Cu2 N8 C71 C72 -30.06(15) . . . . ?
C76 N7 C72 C73 3.2(2) . . . . ?
Cu2 N7 C72 C73 157.76(13) . . . . ?
C76 N7 C72 C71 -177.90(14) . . . . ?
Cu2 N7 C72 C71 -23.30(17) . . . . ?
N8 C71 C72 N7 38.0(2) . . . . ?
N8 C71 C72 C73 -143.08(15) . . . . ?
N7 C72 C73 C74 0.5(3) . . . . ?
C71 C72 C73 C74 -178.39(16) . . . . ?
C72 C73 C74 C75 -2.3(3) . . . . ?
C73 C74 C75 C76 0.4(3) . . . . ?
C72 N7 C76 C75 -5.1(2) . . . . ?
Cu2 N7 C76 C75 -157.30(12) . . . . ?
C72 N7 C76 C77 172.37(13) . . . . ?
Cu2 N7 C76 C77 20.15(19) . . . . ?
C74 C75 C76 N7 3.3(2) . . . . ?
C74 C75 C76 C77 -174.07(15) . . . . ?
C67 N9 C77 C76 82.69(15) . . . . ?
C91 N9 C77 C76 -146.29(13) . . . . ?
N7 C76 C77 N9 -107.55(15) . . . . ?
C75 C76 C77 N9 69.94(18) . . . . ?
C61 N8 C81 C84 -168.79(12) . . . . ?
C71 N8 C81 C84 67.36(15) . . . . ?
Cu2 N8 C81 C84 -51.14(13) . . . . ?
C61 N8 C81 C83 -53.28(16) . . . . ?
C71 N8 C81 C83 -177.13(13) . . . . ?
Cu2 N8 C81 C83 64.38(14) . . . . ?
C61 N8 C81 C82 69.26(16) . . . . ?
C71 N8 C81 C82 -54.59(16) . . . . ?
Cu2 N8 C81 C82 -173.09(10) . . . . ?
C77 N9 C91 C92 173.67(14) . . . . ?
C67 N9 C91 C92 -57.26(19) . . . . ?
C77 N9 C91 C94 -63.82(18) . . . . ?
C67 N9 C91 C94 65.25(18) . . . . ?
C77 N9 C91 C93 57.38(18) . . . . ?
C67 N9 C91 C93 -173.55(14) . . . . ?
C112 N10 C101 C102 177.80(15) . . . . ?
Cu2 N10 C101 C102 5.4(2) . . . . ?
C112 N10 C101 C106 -0.80(17) . . . . ?
Cu2 N10 C101 C106 -173.16(10) . . . . ?
N10 C101 C102 C103 -178.73(15) . . . . ?
C106 C101 C102 C103 -0.2(2) . . . . ?
C101 C102 C103 C104 0.2(2) . . . . ?
C113 O101 C104 C105 160.72(15) . . . . ?
C113 O101 C104 C103 -19.4(2) . . . . ?
C102 C103 C104 C105 -0.1(2) . . . . ?
C102 C103 C104 O101 -179.94(15) . . . . ?
O101 C104 C105 C106 179.87(14) . . . . ?
C103 C104 C105 C106 0.0(2) . . . . ?
C104 C105 C106 C101 -0.1(2) . . . . ?
C104 C105 C106 C107 177.90(16) . . . . ?
N10 C101 C106 C105 178.87(13) . . . . ?
C102 C101 C106 C105 0.2(2) . . . . ?
N10 C101 C106 C107 0.38(17) . . . . ?
C102 C101 C106 C107 -178.34(13) . . . . ?
C105 C106 C107 C108 1.6(3) . . . . ?
C101 C106 C107 C108 179.73(17) . . . . ?
C105 C106 C107 C112 -177.96(17) . . . . ?
C101 C106 C107 C112 0.20(16) . . . . ?
C112 C107 C108 C109 1.0(2) . . . . ?
C106 C107 C108 C109 -178.45(17) . . . . ?
C107 C108 C109 O102 179.06(17) . . . . ?
C107 C108 C109 C110 0.1(3) . . . . ?
C108 C109 O102 C115 45.7(5) . . . . ?
C110 C109 O102 C115 -135.3(5) . . . . ?
C108 C109 O102 C114 10.6(5) . . . . ?
C110 C109 O102 C114 -170.3(4) . . . . ?
C108 C109 C110 C111 -0.8(3) . . . . ?
O102 C109 C110 C111 -179.89(16) . . . . ?
C109 C110 C111 C112 0.4(2) . . . . ?
C101 N10 C112 C111 -177.86(15) . . . . ?
Cu2 N10 C112 C111 -5.5(2) . . . . ?
C101 N10 C112 C107 0.94(17) . . . . ?
Cu2 N10 C112 C107 173.29(10) . . . . ?
C110 C111 C112 N10 179.40(15) . . . . ?
C110 C111 C112 C107 0.7(2) . . . . ?
C108 C107 C112 N10 179.67(14) . . . . ?
C106 C107 C112 N10 -0.72(17) . . . . ?
C108 C107 C112 C111 -1.4(2) . . . . ?
C106 C107 C112 C111 178.18(14) . . . . ?

_refine_diff_density_max         0.670
_refine_diff_density_min         -0.594
_refine_diff_density_rms         0.060

####################################################################### 
# 
# 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_rjk1526_auto_pl
_database_code_depnum_ccdc_archive 'CCDC 2295160'
loop_
_audit_author_name
_audit_author_address
'Serhii Vasylevskyi'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_audit_creation_date             2023-04-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/3
loop_
_audit_author_email
serhii.vasylevskyi@ttu.edu
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H64 Cu4 N4 O2, 3(C4 H8 O)'
_chemical_formula_sum            'C100 H88 Cu4 N4 O5'
_chemical_formula_weight         1679.90
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9543(4)
_cell_length_b                   12.2544(4)
_cell_length_c                   15.0509(5)
_cell_angle_alpha                99.545(3)
_cell_angle_beta                 104.493(3)
_cell_angle_gamma                110.466(3)
_cell_volume                     1920.36(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8997
_cell_measurement_temperature    100
_cell_measurement_theta_min      3.1300
_cell_measurement_theta_max      76.1590
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.726
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.058
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_av_unetI/netI     0.0718
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            26828
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.354
_diffrn_reflns_theta_min         4.010
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5837
_reflns_number_total             7989
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.711
_refine_diff_density_min         -1.026
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     552
_refine_ls_number_reflns         7989
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_gt           0.0728
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0684P)²+5.5477P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.1773
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Others
 Sof(H50C)=Sof(H50D)=Sof(H52C)=Sof(H52D)=Sof(C54)=Sof(H54A)=Sof(H54B)=1-FVAR(1)
 Sof(H50A)=Sof(H50B)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H52A)=Sof(H52B)=FVAR(1)
 Sof(H45C)=Sof(H45D)=Sof(H47C)=Sof(H47D)=Sof(C49)=Sof(H49A)=Sof(H49B)=1-FVAR(2)
 Sof(H45A)=Sof(H45B)=Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H47A)=Sof(H47B)=FVAR(2)
 Fixed Sof: O2(0.5) C41(0.5) H41A(0.5) H41B(0.5) C42(0.5) H42A(0.5) H42B(0.5)
 C43(0.5) H43A(0.5) H43B(0.5) C44(0.5) H44A(0.5) H44B(0.5)
3.a Riding coordinates:
 C3(H3), C5(H5), C6(H6), C13(H13), C18(H18), C19(H19), C22(H22), C23(H23),
 C26(H26), C27(H27), C28(H28), C39(H39)
3.b Secondary CH2 refined with riding coordinates:
 C50(H50C,H50D), C50(H50A,H50B), C51(H51A,H51B), C52(H52C,H52D), C52(H52A,
 H52B), C53(H53A,H53B), C54(H54A,H54B), C41(H41A,H41B), C42(H42A,H42B),
 C43(H43A,H43B), C44(H44A,H44B), C45(H45C,H45D), C45(H45A,H45B), C46(H46A,H46B),
  C47(H47C,H47D), C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C14(H14), C15(H15), C16(H16), C25(H25), C33(H33),
 C34(H34), C35(H35), C36(H36), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.59679(6) 0.15856(6) 0.56417(5) 0.02438(17) Uani 1 1 d . . . . .
Cu2 Cu 0.52735(6) -0.04961(5) 0.61834(5) 0.02380(17) Uani 1 1 d . . . . .
O1 O 0.5654(4) -0.0915(3) 0.7667(3) 0.0401(9) Uani 1 1 d . . . . .
N1 N 0.5700(3) 0.2189(3) 0.4563(3) 0.0238(8) Uani 1 1 d . . . . .
N2 N 0.6268(3) 0.1211(3) 0.6827(3) 0.0246(8) Uani 1 1 d . . . . .
C1 C 0.4885(4) 0.2785(4) 0.4419(3) 0.0212(8) Uani 1 1 d . . . . .
C2 C 0.3867(4) 0.2604(4) 0.4762(3) 0.0249(9) Uani 1 1 d . . . . .
H2 H 0.365673 0.203050 0.509459 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3192(4) 0.3289(4) 0.4596(3) 0.0274(9) Uani 1 1 d . . . . .
H3 H 0.252501 0.318745 0.483200 0.033 Uiso 1 1 d R U . . .
C4 C 0.3435(4) 0.4087(4) 0.4005(3) 0.0250(9) Uani 1 1 d . . . . .
C5 C 0.2651(4) 0.4712(4) 0.3772(3) 0.0281(10) Uani 1 1 d . . . . .
H5 H 0.206755 0.469867 0.408435 0.034 Uiso 1 1 d R U . . .
C6 C 0.2751(4) 0.5348(4) 0.3108(4) 0.0298(10) Uani 1 1 d . . . . .
H6 H 0.226175 0.578749 0.298671 0.036 Uiso 1 1 d R U . . .
C7 C 0.3627(4) 0.5361(4) 0.2636(3) 0.0271(9) Uani 1 1 d . . . . .
H7 H 0.365464 0.573761 0.214916 0.032 Uiso 1 1 calc R U . . .
C8 C 0.4446(4) 0.4820(4) 0.2890(3) 0.0271(9) Uani 1 1 d . . . . .
H8 H 0.503167 0.485382 0.257681 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4423(4) 0.4216(4) 0.3612(3) 0.0236(9) Uani 1 1 d . . . . .
C10 C 0.5263(4) 0.3650(4) 0.3923(3) 0.0238(9) Uani 1 1 d . . . . .
C11 C 0.6447(4) 0.3670(4) 0.3817(3) 0.0231(9) Uani 1 1 d . . . . .
C12 C 0.7415(4) 0.4413(4) 0.3507(3) 0.0257(9) Uani 1 1 d . . . . .
C13 C 0.7479(4) 0.5511(4) 0.3281(3) 0.0280(10) Uani 1 1 d . . . . .
H13 H 0.687589 0.579407 0.336786 0.034 Uiso 1 1 d R U . . .
C14 C 0.8423(5) 0.6163(4) 0.2979(4) 0.0318(10) Uani 1 1 d . . . . .
H14 H 0.843482 0.687408 0.283136 0.038 Uiso 1 1 calc R U . . .
C15 C 0.9373(5) 0.5779(5) 0.2887(4) 0.0370(12) Uani 1 1 d . . . . .
H15 H 0.999488 0.621415 0.265896 0.044 Uiso 1 1 calc R U . . .
C16 C 0.9375(5) 0.4756(5) 0.3137(4) 0.0376(12) Uani 1 1 d . . . . .
H16 H 1.001636 0.451086 0.308940 0.045 Uiso 1 1 calc R U . . .
C17 C 0.8426(4) 0.4062(4) 0.3466(4) 0.0314(10) Uani 1 1 d . . . . .
C18 C 0.8513(5) 0.3057(5) 0.3791(4) 0.0381(12) Uani 1 1 d . . . . .
H18 H 0.917657 0.283923 0.376166 0.046 Uiso 1 1 d R U . . .
C19 C 0.7658(4) 0.2416(4) 0.4170(4) 0.0314(10) Uani 1 1 d . . . . .
H19 H 0.774671 0.180187 0.443025 0.038 Uiso 1 1 d R U . . .
C20 C 0.6645(4) 0.2745(4) 0.4193(3) 0.0248(9) Uani 1 1 d . . . . .
C21 C 0.7512(4) 0.1464(4) 0.7365(3) 0.0264(9) Uani 1 1 d . . . . .
C22 C 0.8325(4) 0.1039(4) 0.7026(4) 0.0284(10) Uani 1 1 d . . . . .
H22 H 0.804004 0.052537 0.641305 0.034 Uiso 1 1 d R U . . .
C23 C 0.9493(4) 0.1317(4) 0.7652(4) 0.0309(10) Uani 1 1 d . . . . .
H23 H 0.996434 0.090676 0.747878 0.037 Uiso 1 1 d R U . . .
C24 C 0.9939(4) 0.2104(4) 0.8584(4) 0.0294(10) Uani 1 1 d . . . . .
C25 C 1.1199(5) 0.2472(5) 0.9183(4) 0.0347(11) Uani 1 1 d . . . . .
H25 H 1.169847 0.211469 0.898524 0.042 Uiso 1 1 calc R U . . .
C26 C 1.1709(5) 0.3333(5) 1.0041(4) 0.0372(12) Uani 1 1 d . . . . .
H26 H 1.255549 0.358042 1.039820 0.045 Uiso 1 1 d R U . . .
C27 C 1.0956(5) 0.3870(5) 1.0332(4) 0.0354(11) Uani 1 1 d . . . . .
H27 H 1.130208 0.449640 1.089569 0.042 Uiso 1 1 d R U . . .
C28 C 0.9716(5) 0.3511(4) 0.9789(4) 0.0308(10) Uani 1 1 d . . . . .
H28 H 0.923831 0.388412 1.000048 0.037 Uiso 1 1 d R U . . .
C29 C 0.9148(4) 0.2592(4) 0.8914(3) 0.0251(9) Uani 1 1 d . . . . .
C30 C 0.7848(4) 0.2156(4) 0.8306(3) 0.0244(9) Uani 1 1 d . . . . .
C31 C 0.6695(4) 0.2266(4) 0.8382(3) 0.0242(9) Uani 1 1 d . . . . .
C32 C 0.6305(4) 0.2739(4) 0.9134(3) 0.0264(9) Uani 1 1 d . . . . .
C33 C 0.7015(5) 0.3115(4) 1.0125(4) 0.0323(10) Uani 1 1 d . . . . .
H33 H 0.776217 0.300788 1.031951 0.039 Uiso 1 1 calc R U . . .
C34 C 0.6626(5) 0.3635(5) 1.0805(4) 0.0385(12) Uani 1 1 d . . . . .
H34 H 0.710476 0.386867 1.144937 0.046 Uiso 1 1 calc R U . . .
C35 C 0.5506(6) 0.3811(5) 1.0525(4) 0.0439(13) Uani 1 1 d . . . . .
H35 H 0.527775 0.422196 1.097584 0.053 Uiso 1 1 calc R U . . .
C36 C 0.4753(5) 0.3378(5) 0.9591(4) 0.0383(12) Uani 1 1 d . . . . .
H36 H 0.399455 0.346943 0.941515 0.046 Uiso 1 1 calc R U . . .
C37 C 0.5101(5) 0.2793(4) 0.8884(4) 0.0313(10) Uani 1 1 d . . . . .
C38 C 0.4234(4) 0.2243(4) 0.7927(4) 0.0280(10) Uani 1 1 d . . . . .
H38 H 0.344880 0.228301 0.777213 0.034 Uiso 1 1 calc R U . . .
C39 C 0.4549(4) 0.1659(4) 0.7236(3) 0.0285(10) Uani 1 1 d . . . . .
H39 H 0.395891 0.121469 0.663289 0.034 Uiso 1 1 d R U . . .
C40 C 0.5787(4) 0.1713(4) 0.7481(3) 0.0266(9) Uani 1 1 d . . . . .
C50 C 0.6703(7) -0.1184(7) 0.8119(5) 0.0570(17) Uani 1 1 d . . . . .
H50C H 0.669654 -0.187474 0.769277 0.068 Uiso 0.53(3) 1 calc R U P A 2
H50D H 0.749247 -0.049494 0.824246 0.068 Uiso 0.53(3) 1 calc R U P A 2
H50A H 0.644757 -0.205453 0.797138 0.068 Uiso 0.47(3) 1 calc R U P A 1
H50B H 0.739899 -0.084009 0.788664 0.068 Uiso 0.47(3) 1 calc R U P A 1
C51 C 0.7083(17) -0.0679(18) 0.9109(11) 0.055(5) Uani 0.47(3) 1 d . . P A 1
H51A H 0.774272 0.013519 0.930455 0.066 Uiso 0.47(3) 1 calc R U P A 1
H51B H 0.739891 -0.117180 0.945295 0.066 Uiso 0.47(3) 1 calc R U P A 1
C52 C 0.5877(7) -0.0659(8) 0.9302(5) 0.0636(19) Uani 1 1 d . . . . .
H52C H 0.543900 -0.097053 0.972751 0.076 Uiso 0.53(3) 1 calc R U P A 2
H52D H 0.643050 0.019415 0.959107 0.076 Uiso 0.53(3) 1 calc R U P A 2
H52A H 0.553472 -0.128831 0.959516 0.076 Uiso 0.47(3) 1 calc R U P A 1
H52B H 0.605515 0.012183 0.971451 0.076 Uiso 0.47(3) 1 calc R U P A 1
C53 C 0.4966(6) -0.0891(5) 0.8311(5) 0.0450(13) Uani 1 1 d . . . . .
H53A H 0.424093 -0.165877 0.813900 0.054 Uiso 1 1 calc R U . . .
H53B H 0.466773 -0.025047 0.829708 0.054 Uiso 1 1 calc R U . . .
C54 C 0.6625(12) -0.1444(15) 0.8988(9) 0.040(4) Uani 0.53(3) 1 d . . P A 2
H54A H 0.745879 -0.117779 0.945633 0.048 Uiso 0.53(3) 1 calc R U P A 2
H54B H 0.615202 -0.230342 0.889153 0.048 Uiso 0.53(3) 1 calc R U P A 2
O2 O 0.1488(7) 0.0018(6) 0.5183(6) 0.0374(16) Uani 0.5 1 d . . P B -1
C41 C 0.1316(13) 0.0990(12) 0.5711(9) 0.035(2) Uani 0.5 1 d . . P B -1
H41A H 0.196095 0.176892 0.576472 0.042 Uiso 0.5 1 calc R U P B -1
H41B H 0.133892 0.091788 0.634725 0.042 Uiso 0.5 1 calc R U P B -1
C42 C -0.003(4) 0.084(3) 0.510(3) 0.073(13) Uani 0.5 1 d . . P B -1
H42A H -0.043515 0.114798 0.550081 0.088 Uiso 0.5 1 calc R U P B -1
H42B H 0.002449 0.125688 0.460986 0.088 Uiso 0.5 1 calc R U P B -1
C43 C -0.0730(12) -0.0495(13) 0.4672(11) 0.045(3) Uani 0.5 1 d . . P B -1
H43A H -0.138858 -0.081786 0.494373 0.054 Uiso 0.5 1 calc R U P B -1
H43B H -0.112013 -0.068207 0.398599 0.054 Uiso 0.5 1 calc R U P B -1
C44 C 0.019(2) -0.101(2) 0.4885(15) 0.033(4) Uani 0.5 1 d . . P B -1
H44A H 0.005923 -0.162656 0.432579 0.039 Uiso 0.5 1 calc R U P B -1
H44B H 0.010472 -0.138868 0.539802 0.039 Uiso 0.5 1 calc R U P B -1
O3 O 0.9184(4) 0.0683(4) 0.2599(4) 0.0547(11) Uani 1 1 d . . . . .
C45 C 0.8306(6) 0.0673(7) 0.1744(6) 0.0636(19) Uani 1 1 d . . . . .
H45C H 0.801270 0.130992 0.186312 0.076 Uiso 0.28(3) 1 calc R U P C 2
H45D H 0.758376 -0.010475 0.146368 0.076 Uiso 0.28(3) 1 calc R U P C 2
H45A H 0.765445 0.089300 0.189032 0.076 Uiso 0.72(3) 1 calc R U P C 1
H45B H 0.790539 -0.012432 0.128833 0.076 Uiso 0.72(3) 1 calc R U P C 1
C46 C 0.9077(11) 0.1582(15) 0.1357(10) 0.068(4) Uani 0.72(3) 1 d . . P C 1
H46A H 0.905679 0.236381 0.157252 0.081 Uiso 0.72(3) 1 calc R U P C 1
H46B H 0.876984 0.132417 0.066420 0.081 Uiso 0.72(3) 1 calc R U P C 1
C47 C 1.0376(8) 0.1646(10) 0.1741(7) 0.086(3) Uani 1 1 d . . . . .
H47C H 1.056359 0.248855 0.176221 0.103 Uiso 0.28(3) 1 calc R U P C 2
H47D H 1.103436 0.145709 0.157558 0.103 Uiso 0.28(3) 1 calc R U P C 2
H47A H 1.048785 0.099727 0.135923 0.103 Uiso 0.72(3) 1 calc R U P C 1
H47B H 1.101282 0.242094 0.177690 0.103 Uiso 0.72(3) 1 calc R U P C 1
C48 C 1.0416(6) 0.1499(6) 0.2696(5) 0.0537(16) Uani 1 1 d . . . . .
H48A H 1.103054 0.117577 0.292843 0.064 Uiso 1 1 calc R U . . .
H48B H 1.064848 0.227378 0.314333 0.064 Uiso 1 1 calc R U . . .
C49 C 0.925(3) 0.094(3) 0.104(2) 0.066(10) Uani 0.28(3) 1 d . . P C 2
H49A H 0.924709 0.019341 0.069968 0.079 Uiso 0.28(3) 1 calc R U P C 2
H49B H 0.900267 0.136454 0.059402 0.079 Uiso 0.28(3) 1 calc R U P C 2


_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 Cu2 2.6245(9) 2_656 ?
Cu1 Cu2 2.7219(9) . ?
Cu1 N1 1.895(4) . ?
Cu1 N2 1.894(4) . ?
Cu2 O1 2.344(4) . ?
Cu2 N1 1.950(4) 2_656 ?
Cu2 N2 1.934(4) . ?
O1 C50 1.442(7) . ?
O1 C53 1.422(7) . ?
N1 C1 1.405(5) . ?
N1 C20 1.397(6) . ?
N2 C21 1.398(6) . ?
N2 C40 1.417(6) . ?
C1 C2 1.400(6) . ?
C1 C10 1.407(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.364(6) . ?
C3 H3 0.9305 . ?
C3 C4 1.432(7) . ?
C4 C5 1.420(6) . ?
C4 C9 1.422(6) . ?
C5 H5 0.9305 . ?
C5 C6 1.368(7) . ?
C6 H6 0.9297 . ?
C6 C7 1.402(7) . ?
C7 H7 0.9300 . ?
C7 C8 1.376(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.414(7) . ?
C9 C10 1.438(6) . ?
C10 C11 1.456(6) . ?
C11 C12 1.435(6) . ?
C11 C20 1.412(6) . ?
C12 C13 1.423(6) . ?
C12 C17 1.429(6) . ?
C13 H13 0.9299 . ?
C13 C14 1.366(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.401(7) . ?
C15 H15 0.9300 . ?
C15 C16 1.368(7) . ?
C16 H16 0.9300 . ?
C16 C17 1.415(7) . ?
C17 C18 1.426(7) . ?
C18 H18 0.9295 . ?
C18 C19 1.366(7) . ?
C19 H19 0.9299 . ?
C19 C20 1.409(6) . ?
C21 C22 1.411(6) . ?
C21 C30 1.401(6) . ?
C22 H22 0.9295 . ?
C22 C23 1.362(7) . ?
C23 H23 0.9309 . ?
C23 C24 1.413(7) . ?
C24 C25 1.413(7) . ?
C24 C29 1.426(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.363(8) . ?
C26 H26 0.9296 . ?
C26 C27 1.396(7) . ?
C27 H27 0.9307 . ?
C27 C28 1.371(7) . ?
C28 H28 0.9289 . ?
C28 C29 1.410(7) . ?
C29 C30 1.444(6) . ?
C30 C31 1.461(6) . ?
C31 C32 1.439(6) . ?
C31 C40 1.386(7) . ?
C32 C33 1.422(7) . ?
C32 C37 1.422(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(7) . ?
C34 H34 0.9300 . ?
C34 C35 1.402(8) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(8) . ?
C36 H36 0.9300 . ?
C36 C37 1.414(7) . ?
C37 C38 1.430(7) . ?
C38 H38 0.9300 . ?
C38 C39 1.368(7) . ?
C39 H39 0.9302 . ?
C39 C40 1.408(6) . ?
C50 H50C 0.9700 . ?
C50 H50D 0.9700 . ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C51 1.403(16) . ?
C50 C54 1.415(13) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C51 C52 1.547(18) . ?
C52 H52C 0.9700 . ?
C52 H52D 0.9700 . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C52 C53 1.523(9) . ?
C52 C54 1.616(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
O2 C41 1.427(13) . ?
O2 C44 1.52(2) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C41 C42 1.57(4) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
C42 C43 1.49(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.45(4) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
O3 C45 1.438(8) . ?
O3 C48 1.415(7) . ?
C45 H45C 0.9700 . ?
C45 H45D 0.9700 . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C45 C46 1.481(13) . ?
C45 C49 1.71(4) . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 C47 1.484(14) . ?
C47 H47C 0.9700 . ?
C47 H47D 0.9700 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.470(11) . ?
C47 C49 1.36(3) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?

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
Cu2 Cu1 Cu2 94.51(3) 2_656 . ?
N1 Cu1 Cu2 142.19(12) . . ?
N1 Cu1 Cu2 47.85(11) . 2_656 ?
N2 Cu1 Cu2 45.29(11) . . ?
N2 Cu1 Cu2 139.78(12) . 2_656 ?
N2 Cu1 N1 171.42(16) . . ?
Cu1 Cu2 Cu1 85.49(3) 2_656 . ?
O1 Cu2 Cu1 133.55(10) . . ?
O1 Cu2 Cu1 140.92(10) . 2_656 ?
N1 Cu2 Cu1 131.41(11) 2_656 . ?
N1 Cu2 Cu1 46.07(11) 2_656 2_656 ?
N1 Cu2 O1 95.02(15) 2_656 . ?
N2 Cu2 Cu1 129.58(12) . 2_656 ?
N2 Cu2 Cu1 44.10(12) . . ?
N2 Cu2 O1 89.44(15) . . ?
N2 Cu2 N1 175.16(17) . 2_656 ?
C50 O1 Cu2 124.9(4) . . ?
C53 O1 Cu2 127.8(3) . . ?
C53 O1 C50 107.1(4) . . ?
Cu1 N1 Cu2 86.08(15) . 2_656 ?
C1 N1 Cu1 120.4(3) . . ?
C1 N1 Cu2 107.5(3) . 2_656 ?
C20 N1 Cu1 124.4(3) . . ?
C20 N1 Cu2 109.6(3) . 2_656 ?
C20 N1 C1 105.4(3) . . ?
Cu1 N2 Cu2 90.61(16) . . ?
C21 N2 Cu1 118.7(3) . . ?
C21 N2 Cu2 112.9(3) . . ?
C21 N2 C40 104.9(4) . . ?
C40 N2 Cu1 115.6(3) . . ?
C40 N2 Cu2 114.3(3) . . ?
N1 C1 C10 111.2(4) . . ?
C2 C1 N1 125.3(4) . . ?
C2 C1 C10 123.5(4) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 120.9(4) . . ?
C4 C3 H3 119.8 . . ?
C5 C4 C3 120.1(4) . . ?
C5 C4 C9 119.5(4) . . ?
C9 C4 C3 120.3(4) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.2(4) . . ?
C6 C5 H5 119.5 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.3(4) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.8 . . ?
C8 C7 C6 120.4(4) . . ?
C8 C7 H7 119.8 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.9(4) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 118.0(4) . . ?
C8 C9 C4 117.0(4) . . ?
C8 C9 C10 124.9(4) . . ?
C1 C10 C9 117.3(4) . . ?
C1 C10 C11 106.1(4) . . ?
C9 C10 C11 136.5(4) . . ?
C12 C11 C10 136.3(4) . . ?
C20 C11 C10 105.6(4) . . ?
C20 C11 C12 117.9(4) . . ?
C13 C12 C11 124.9(4) . . ?
C13 C12 C17 117.1(4) . . ?
C17 C12 C11 117.9(4) . . ?
C12 C13 H13 118.1 . . ?
C14 C13 C12 121.5(4) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.1(5) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.1(5) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.2 . . ?
C15 C16 C17 121.7(5) . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C12 119.3(4) . . ?
C16 C17 C18 120.1(4) . . ?
C18 C17 C12 120.6(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 121.5(4) . . ?
C19 C18 H18 118.7 . . ?
C18 C19 H19 122.0 . . ?
C18 C19 C20 117.9(4) . . ?
C20 C19 H19 120.1 . . ?
N1 C20 C11 111.5(4) . . ?
N1 C20 C19 125.0(4) . . ?
C19 C20 C11 123.5(4) . . ?
N2 C21 C22 124.8(4) . . ?
N2 C21 C30 111.8(4) . . ?
C30 C21 C22 123.4(4) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 117.8(4) . . ?
C23 C22 H22 121.3 . . ?
C22 C23 H23 118.2 . . ?
C22 C23 C24 121.8(4) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 C29 120.5(4) . . ?
C25 C24 C23 120.5(4) . . ?
C25 C24 C29 118.9(4) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.3(5) . . ?
C26 C25 H25 118.9 . . ?
C25 C26 H26 119.5 . . ?
C25 C26 C27 118.6(5) . . ?
C27 C26 H26 121.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 121.1(5) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.2 . . ?
C27 C28 C29 121.7(5) . . ?
C29 C28 H28 119.1 . . ?
C24 C29 C30 117.6(4) . . ?
C28 C29 C24 117.2(4) . . ?
C28 C29 C30 125.0(4) . . ?
C21 C30 C29 117.7(4) . . ?
C21 C30 C31 105.3(4) . . ?
C29 C30 C31 136.9(4) . . ?
C32 C31 C30 136.3(4) . . ?
C40 C31 C30 106.7(4) . . ?
C40 C31 C32 117.0(4) . . ?
C33 C32 C31 124.8(4) . . ?
C37 C32 C31 118.4(4) . . ?
C37 C32 C33 116.8(4) . . ?
C32 C33 H33 119.1 . . ?
C34 C33 C32 121.8(5) . . ?
C34 C33 H33 119.1 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.9(5) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 120.0 . . ?
C36 C35 C34 119.9(5) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.4 . . ?
C35 C36 C37 121.3(5) . . ?
C37 C36 H36 119.4 . . ?
C32 C37 C38 120.5(4) . . ?
C36 C37 C32 119.6(5) . . ?
C36 C37 C38 119.9(4) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.7(4) . . ?
C39 C38 H38 119.7 . . ?
C38 C39 H39 121.5 . . ?
C38 C39 C40 117.7(4) . . ?
C40 C39 H39 120.8 . . ?
C31 C40 N2 111.1(4) . . ?
C31 C40 C39 124.9(4) . . ?
C39 C40 N2 123.9(4) . . ?
O1 C50 H50C 109.5 . . ?
O1 C50 H50D 109.5 . . ?
O1 C50 H50A 110.1 . . ?
O1 C50 H50B 110.1 . . ?
H50C C50 H50D 108.1 . . ?
H50A C50 H50B 108.4 . . ?
C51 C50 O1 108.0(8) . . ?
C51 C50 H50A 110.1 . . ?
C51 C50 H50B 110.1 . . ?
C54 C50 O1 110.7(6) . . ?
C54 C50 H50C 109.5 . . ?
C54 C50 H50D 109.5 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C50 C51 C52 105.2(11) . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C51 C52 H52A 111.0 . . ?
C51 C52 H52B 111.0 . . ?
H52C C52 H52D 109.8 . . ?
H52A C52 H52B 109.0 . . ?
C53 C52 C51 103.7(7) . . ?
C53 C52 H52C 112.2 . . ?
C53 C52 H52D 112.2 . . ?
C53 C52 H52A 111.0 . . ?
C53 C52 H52B 111.0 . . ?
C53 C52 C54 97.7(6) . . ?
C54 C52 H52C 112.2 . . ?
C54 C52 H52D 112.2 . . ?
O1 C53 C52 106.6(5) . . ?
O1 C53 H53A 110.4 . . ?
O1 C53 H53B 110.4 . . ?
C52 C53 H53A 110.4 . . ?
C52 C53 H53B 110.4 . . ?
H53A C53 H53B 108.6 . . ?
C50 C54 C52 101.2(8) . . ?
C50 C54 H54A 111.5 . . ?
C50 C54 H54B 111.5 . . ?
C52 C54 H54A 111.5 . . ?
C52 C54 H54B 111.5 . . ?
H54A C54 H54B 109.3 . . ?
C41 O2 C44 101.9(14) . . ?
O2 C41 H41A 111.1 . . ?
O2 C41 H41B 111.1 . . ?
O2 C41 C42 103.3(17) . . ?
H41A C41 H41B 109.1 . . ?
C42 C41 H41A 111.1 . . ?
C42 C41 H41B 111.1 . . ?
C41 C42 H42A 111.0 . . ?
C41 C42 H42B 111.0 . . ?
H42A C42 H42B 109.0 . . ?
C43 C42 C41 104(2) . . ?
C43 C42 H42A 111.0 . . ?
C43 C42 H42B 111.0 . . ?
C42 C43 H43A 110.4 . . ?
C42 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 C42 107(2) . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
O2 C44 H44A 110.3 . . ?
O2 C44 H44B 110.3 . . ?
C43 C44 O2 106.9(18) . . ?
C43 C44 H44A 110.3 . . ?
C43 C44 H44B 110.3 . . ?
H44A C44 H44B 108.6 . . ?
C48 O3 C45 108.5(5) . . ?
O3 C45 H45C 111.7 . . ?
O3 C45 H45D 111.7 . . ?
O3 C45 H45A 110.7 . . ?
O3 C45 H45B 110.7 . . ?
O3 C45 C46 105.3(6) . . ?
O3 C45 C49 100.5(11) . . ?
H45C C45 H45D 109.4 . . ?
H45A C45 H45B 108.8 . . ?
C46 C45 H45A 110.7 . . ?
C46 C45 H45B 110.7 . . ?
C49 C45 H45C 111.7 . . ?
C49 C45 H45D 111.7 . . ?
C45 C46 H46A 110.9 . . ?
C45 C46 H46B 110.9 . . ?
C45 C46 C47 104.4(8) . . ?
H46A C46 H46B 108.9 . . ?
C47 C46 H46A 110.9 . . ?
C47 C46 H46B 110.9 . . ?
C46 C47 H47A 111.6 . . ?
C46 C47 H47B 111.6 . . ?
H47C C47 H47D 107.6 . . ?
H47A C47 H47B 109.4 . . ?
C48 C47 C46 101.0(8) . . ?
C48 C47 H47C 108.7 . . ?
C48 C47 H47D 108.7 . . ?
C48 C47 H47A 111.6 . . ?
C48 C47 H47B 111.6 . . ?
C49 C47 H47C 108.7 . . ?
C49 C47 H47D 108.7 . . ?
C49 C47 C48 114.1(14) . . ?
O3 C48 C47 106.5(6) . . ?
O3 C48 H48A 110.4 . . ?
O3 C48 H48B 110.4 . . ?
C47 C48 H48A 110.4 . . ?
C47 C48 H48B 110.4 . . ?
H48A C48 H48B 108.6 . . ?
C45 C49 H49A 112.0 . . ?
C45 C49 H49B 112.0 . . ?
C47 C49 C45 99(2) . . ?
C47 C49 H49A 112.0 . . ?
C47 C49 H49B 112.0 . . ?
H49A C49 H49B 109.7 . . ?

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 N1 C1 C2 -26.2(6) . . . . ?
Cu1 N1 C1 C10 150.5(3) . . . . ?
Cu1 N1 C20 C11 -145.8(3) . . . . ?
Cu1 N1 C20 C19 35.6(6) . . . . ?
Cu1 N2 C21 C22 -55.0(6) . . . . ?
Cu1 N2 C21 C30 127.5(4) . . . . ?
Cu1 N2 C40 C31 -131.9(3) . . . . ?
Cu1 N2 C40 C39 47.6(5) . . . . ?
Cu2 Cu1 N1 Cu2 -6.7(2) . . . 2_656 ?
Cu2 Cu1 N1 C1 101.3(3) . . . . ?
Cu2 Cu1 N1 C1 108.0(4) 2_656 . . . ?
Cu2 Cu1 N1 C20 -117.9(3) . . . . ?
Cu2 Cu1 N1 C20 -111.2(4) 2_656 . . . ?
Cu2 Cu1 N2 Cu2 2.2(2) 2_656 . . . ?
Cu2 Cu1 N2 C21 116.7(3) . . . . ?
Cu2 Cu1 N2 C21 118.9(3) 2_656 . . . ?
Cu2 Cu1 N2 C40 -117.4(4) . . . . ?
Cu2 Cu1 N2 C40 -115.3(3) 2_656 . . . ?
Cu2 O1 C50 C51 144.7(10) . . . . ?
Cu2 O1 C50 C54 -177.5(8) . . . . ?
Cu2 O1 C53 C52 -154.9(4) . . . . ?
Cu2 N1 C1 C2 69.6(5) 2_656 . . . ?
Cu2 N1 C1 C10 -113.7(3) 2_656 . . . ?
Cu2 N1 C20 C11 115.2(3) 2_656 . . . ?
Cu2 N1 C20 C19 -63.4(5) 2_656 . . . ?
Cu2 N2 C21 C22 49.1(6) . . . . ?
Cu2 N2 C21 C30 -128.4(3) . . . . ?
Cu2 N2 C40 C31 124.9(3) . . . . ?
Cu2 N2 C40 C39 -55.7(5) . . . . ?
O1 C50 C51 C52 27.9(14) . . . . ?
O1 C50 C54 C52 -28.4(12) . . . . ?
N1 C1 C2 C3 177.3(4) . . . . ?
N1 C1 C10 C9 171.9(4) . . . . ?
N1 C1 C10 C11 -4.8(5) . . . . ?
N2 C21 C22 C23 -177.0(5) . . . . ?
N2 C21 C30 C29 -173.7(4) . . . . ?
N2 C21 C30 C31 4.6(5) . . . . ?
C1 N1 C20 C11 -0.2(5) . . . . ?
C1 N1 C20 C19 -178.7(4) . . . . ?
C1 C2 C3 C4 6.1(7) . . . . ?
C1 C10 C11 C12 -170.4(5) . . . . ?
C1 C10 C11 C20 4.4(5) . . . . ?
C2 C1 C10 C9 -11.4(6) . . . . ?
C2 C1 C10 C11 172.0(4) . . . . ?
C2 C3 C4 C5 174.5(4) . . . . ?
C2 C3 C4 C9 -2.6(7) . . . . ?
C3 C4 C5 C6 -171.0(4) . . . . ?
C3 C4 C9 C8 167.7(4) . . . . ?
C3 C4 C9 C10 -7.9(6) . . . . ?
C4 C5 C6 C7 1.3(7) . . . . ?
C4 C9 C10 C1 14.3(6) . . . . ?
C4 C9 C10 C11 -170.4(5) . . . . ?
C5 C4 C9 C8 -9.4(6) . . . . ?
C5 C4 C9 C10 175.0(4) . . . . ?
C5 C6 C7 C8 -5.0(7) . . . . ?
C6 C7 C8 C9 1.3(7) . . . . ?
C7 C8 C9 C4 5.9(6) . . . . ?
C7 C8 C9 C10 -178.9(4) . . . . ?
C8 C9 C10 C1 -160.9(4) . . . . ?
C8 C9 C10 C11 14.5(8) . . . . ?
C9 C4 C5 C6 6.1(7) . . . . ?
C9 C10 C11 C12 13.9(9) . . . . ?
C9 C10 C11 C20 -171.3(5) . . . . ?
C10 C1 C2 C3 1.0(7) . . . . ?
C10 C11 C12 C13 6.6(9) . . . . ?
C10 C11 C12 C17 -176.7(5) . . . . ?
C10 C11 C20 N1 -2.7(5) . . . . ?
C10 C11 C20 C19 175.9(4) . . . . ?
C11 C12 C13 C14 -179.2(5) . . . . ?
C11 C12 C17 C16 178.2(5) . . . . ?
C11 C12 C17 C18 -4.6(7) . . . . ?
C12 C11 C20 N1 173.3(4) . . . . ?
C12 C11 C20 C19 -8.2(7) . . . . ?
C12 C13 C14 C15 -0.5(8) . . . . ?
C12 C17 C18 C19 -1.5(8) . . . . ?
C13 C12 C17 C16 -4.8(7) . . . . ?
C13 C12 C17 C18 172.4(5) . . . . ?
C13 C14 C15 C16 -2.3(8) . . . . ?
C14 C15 C16 C17 1.4(9) . . . . ?
C15 C16 C17 C12 2.2(8) . . . . ?
C15 C16 C17 C18 -175.0(5) . . . . ?
C16 C17 C18 C19 175.8(5) . . . . ?
C17 C12 C13 C14 4.1(7) . . . . ?
C17 C18 C19 C20 2.7(8) . . . . ?
C18 C19 C20 N1 -179.4(5) . . . . ?
C18 C19 C20 C11 2.2(7) . . . . ?
C20 N1 C1 C2 -173.5(4) . . . . ?
C20 N1 C1 C10 3.2(5) . . . . ?
C20 C11 C12 C13 -167.7(4) . . . . ?
C20 C11 C12 C17 9.0(6) . . . . ?
C21 N2 C40 C31 0.8(5) . . . . ?
C21 N2 C40 C39 -179.8(4) . . . . ?
C21 C22 C23 C24 -6.2(7) . . . . ?
C21 C30 C31 C32 173.1(5) . . . . ?
C21 C30 C31 C40 -3.9(5) . . . . ?
C22 C21 C30 C29 8.8(7) . . . . ?
C22 C21 C30 C31 -173.0(4) . . . . ?
C22 C23 C24 C25 -173.6(5) . . . . ?
C22 C23 C24 C29 2.9(8) . . . . ?
C23 C24 C25 C26 172.4(5) . . . . ?
C23 C24 C29 C28 -170.4(5) . . . . ?
C23 C24 C29 C30 6.3(7) . . . . ?
C24 C25 C26 C27 -0.3(9) . . . . ?
C24 C29 C30 C21 -11.6(6) . . . . ?
C24 C29 C30 C31 170.8(5) . . . . ?
C25 C24 C29 C28 6.2(7) . . . . ?
C25 C24 C29 C30 -177.2(4) . . . . ?
C25 C26 C27 C28 2.5(9) . . . . ?
C26 C27 C28 C29 -0.2(8) . . . . ?
C27 C28 C29 C24 -4.2(7) . . . . ?
C27 C28 C29 C30 179.4(5) . . . . ?
C28 C29 C30 C21 164.7(5) . . . . ?
C28 C29 C30 C31 -12.8(9) . . . . ?
C29 C24 C25 C26 -4.1(8) . . . . ?
C29 C30 C31 C32 -9.1(9) . . . . ?
C29 C30 C31 C40 173.8(5) . . . . ?
C30 C21 C22 C23 0.2(7) . . . . ?
C30 C31 C32 C33 -9.8(8) . . . . ?
C30 C31 C32 C37 173.0(5) . . . . ?
C30 C31 C40 N2 2.0(5) . . . . ?
C30 C31 C40 C39 -177.5(4) . . . . ?
C31 C32 C33 C34 175.7(5) . . . . ?
C31 C32 C37 C36 -172.9(5) . . . . ?
C31 C32 C37 C38 8.2(7) . . . . ?
C32 C31 C40 N2 -175.7(4) . . . . ?
C32 C31 C40 C39 4.8(7) . . . . ?
C32 C33 C34 C35 -0.4(8) . . . . ?
C32 C37 C38 C39 -0.1(7) . . . . ?
C33 C32 C37 C36 9.7(7) . . . . ?
C33 C32 C37 C38 -169.2(5) . . . . ?
C33 C34 C35 C36 5.4(9) . . . . ?
C34 C35 C36 C37 -2.6(9) . . . . ?
C35 C36 C37 C32 -5.2(8) . . . . ?
C35 C36 C37 C38 173.8(5) . . . . ?
C36 C37 C38 C39 -179.1(5) . . . . ?
C37 C32 C33 C34 -7.1(7) . . . . ?
C37 C38 C39 C40 -5.4(7) . . . . ?
C38 C39 C40 N2 -176.3(4) . . . . ?
C38 C39 C40 C31 3.1(7) . . . . ?
C40 N2 C21 C22 174.1(4) . . . . ?
C40 N2 C21 C30 -3.4(5) . . . . ?
C40 C31 C32 C33 167.0(4) . . . . ?
C40 C31 C32 C37 -10.2(6) . . . . ?
C50 O1 C53 C52 21.8(6) . . . . ?
C50 C51 C52 C53 -13.8(14) . . . . ?
C51 C52 C53 O1 -5.0(10) . . . . ?
C53 O1 C50 C51 -32.2(12) . . . . ?
C53 O1 C50 C54 5.7(10) . . . . ?
C53 C52 C54 C50 38.4(11) . . . . ?
C54 C52 C53 O1 -36.6(8) . . . . ?
O2 C41 C42 C43 32(3) . . . . ?
C41 O2 C44 C43 37.3(16) . . . . ?
C41 C42 C43 C44 -9(4) . . . . ?
C42 C43 C44 O2 -16(3) . . . . ?
C44 O2 C41 C42 -41.3(15) . . . . ?
O3 C45 C46 C47 24.9(13) . . . . ?
O3 C45 C49 C47 -32.0(19) . . . . ?
C45 O3 C48 C47 -20.9(8) . . . . ?
C45 C46 C47 C48 -36.4(13) . . . . ?
C46 C47 C48 O3 35.3(10) . . . . ?
C48 O3 C45 C46 -2.8(10) . . . . ?
C48 O3 C45 C49 31.9(13) . . . . ?
C48 C47 C49 C45 22(2) . . . . ?
C49 C47 C48 O3 -4(2) . . . . ?

_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_rjk1465_auto
_database_code_depnum_ccdc_archive 'CCDC 2295159'
loop_
_audit_author_name
_audit_author_address
'Serhii Vasylevskyi'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-26
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 Cu N5'
_chemical_formula_sum            'C42 H44 Cu N5'
_chemical_formula_weight         682.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H44Cu1N5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.29636(14)
_cell_length_b                   13.67332(10)
_cell_length_c                   17.78811(18)
_cell_angle_alpha                90
_cell_angle_beta                 114.7214(12)
_cell_angle_gamma                90
_cell_volume                     3379.45(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13061
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.2330
_cell_measurement_theta_min      4.2340
_shelx_estimated_absorpt_T_max   0.949
_shelx_estimated_absorpt_T_min   0.718
_exptl_absorpt_coefficient_mu    1.200
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76005
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.044
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0306
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21482
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.947
_diffrn_reflns_theta_min         3.213
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -40.00 -14.00   0.50    1.23    --   49.60 -82.00 150.00   52
  2  ω     29.00  78.00   0.50    1.23    --   49.60  57.00  30.00   98
  3  ω    -29.00  73.00   0.50    1.23    --   49.60 -38.00 150.00  204
  4  ω    -10.00  28.00   0.50    1.23    --   49.60 -82.00 150.00   76
  5  ω     43.00  80.00   0.50    1.23    --   49.60 -82.00 150.00   74
  6  ω    -39.00  61.00   0.50    1.23    --   49.60 -77.00  90.00  200
  7  ω     83.00 138.00   0.50    4.93    --  110.20  61.00-150.00  110
  8  ω     99.00 146.00   0.50    4.93    --  110.20 -82.00-120.00   94
  9  ω    105.00 131.00   0.50    4.93    --  110.20 -61.00-120.00   52
 10  ω     88.00 127.00   0.50    4.93    --  110.20  82.00   0.00   78
 11  ω     46.00  83.00   0.50    4.93    --  110.20 -82.00-120.00   74
 12  ω     26.00 135.00   0.50    4.93    --  110.20 -45.00  60.00  218
 13  ω     36.00  62.00   0.50    4.93    --  110.20 -77.00 -30.00   52
 14  ω     87.00 127.00   0.50    4.93    --  110.20 -77.00 -30.00   80
 15  ω    117.00 196.00   0.50    4.93    --  110.20  30.00-150.00  158
 16  ω     47.00 141.00   0.50    4.93    --  110.20 -82.00-150.00  188
 17  ω     25.00  62.50   0.50    4.93    --  110.20 -30.00  60.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0836345000
_diffrn_orient_matrix_UB_12      -0.0163411000
_diffrn_orient_matrix_UB_13      0.0253441000
_diffrn_orient_matrix_UB_21      -0.0727031000
_diffrn_orient_matrix_UB_22      0.0143635000
_diffrn_orient_matrix_UB_23      -0.0905952000
_diffrn_orient_matrix_UB_31      0.0029511000
_diffrn_orient_matrix_UB_32      -0.1105800000
_diffrn_orient_matrix_UB_33      -0.0154893000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6411
_reflns_number_total             7010
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.477
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7010
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0321
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0393P)²+1.8006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0861
_refine_ls_wR_factor_ref         0.0880
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C31(H31A,H31B), C36(H36A,H36B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39),
  C40(H40)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.75761(2) 0.47405(2) 0.64972(2) 0.01660(7) Uani 1 1 d . . . . .
N1 N 0.72782(8) 0.43294(8) 0.73966(7) 0.0166(2) Uani 1 1 d . . . . .
N2 N 0.69570(8) 0.61949(8) 0.58385(7) 0.0158(2) Uani 1 1 d . . . . .
N3 N 0.88300(8) 0.53436(8) 0.64621(7) 0.0159(2) Uani 1 1 d . . . . .
N4 N 0.73211(8) 0.43363(8) 0.53059(7) 0.0157(2) Uani 1 1 d . . . . .
N5 N 0.93026(8) 0.30250(8) 0.61478(7) 0.0168(2) Uani 1 1 d . . . . .
C1 C 0.64735(10) 0.38218(10) 0.73225(8) 0.0155(3) Uani 1 1 d . . . . .
C2 C 0.59515(10) 0.31546(10) 0.66792(8) 0.0188(3) Uani 1 1 d . . . . .
H2 H 0.612727 0.305327 0.623225 0.023 Uiso 1 1 calc R U . . .
C3 C 0.51958(10) 0.26629(11) 0.67126(9) 0.0201(3) Uani 1 1 d . . . . .
H3 H 0.489682 0.215423 0.632609 0.024 Uiso 1 1 calc R U . . .
C4 C 0.48429(10) 0.28982(10) 0.73198(8) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.39607(11) 0.25022(11) 0.72572(9) 0.0233(3) Uani 1 1 d . . . . .
H5 H 0.364983 0.201086 0.685631 0.028 Uiso 1 1 calc R U . . .
C6 C 0.35468(10) 0.28150(12) 0.77646(10) 0.0252(3) Uani 1 1 d . . . . .
H6 H 0.295795 0.253674 0.771990 0.030 Uiso 1 1 calc R U . . .
C7 C 0.39987(10) 0.35499(12) 0.83516(9) 0.0226(3) Uani 1 1 d . . . . .
H7 H 0.369303 0.379761 0.867982 0.027 Uiso 1 1 calc R U . . .
C8 C 0.48802(10) 0.39133(10) 0.84547(9) 0.0186(3) Uani 1 1 d . . . . .
H8 H 0.518245 0.439614 0.886626 0.022 Uiso 1 1 calc R U . . .
C9 C 0.53480(9) 0.35855(10) 0.79623(8) 0.0158(3) Uani 1 1 d . . . . .
C10 C 0.62529(9) 0.39528(9) 0.80147(8) 0.0151(3) Uani 1 1 d . . . . .
C11 C 0.70454(9) 0.45091(10) 0.85976(8) 0.0152(3) Uani 1 1 d . . . . .
C12 C 0.74017(10) 0.47429(10) 0.94646(9) 0.0168(3) Uani 1 1 d . . . . .
C13 C 0.70011(10) 0.43933(10) 1.00024(9) 0.0182(3) Uani 1 1 d . . . . .
H13 H 0.645108 0.398138 0.978596 0.022 Uiso 1 1 calc R U . . .
C14 C 0.73858(12) 0.46333(11) 1.08275(9) 0.0234(3) Uani 1 1 d . . . . .
H14 H 0.709523 0.439177 1.116934 0.028 Uiso 1 1 calc R U . . .
C15 C 0.82030(14) 0.52312(13) 1.11703(10) 0.0328(4) Uani 1 1 d . . . . .
H15 H 0.845448 0.541346 1.173720 0.039 Uiso 1 1 calc R U . . .
C16 C 0.86354(13) 0.55501(14) 1.06765(10) 0.0328(4) Uani 1 1 d . . . . .
H16 H 0.919839 0.594199 1.091234 0.039 Uiso 1 1 calc R U . . .
C17 C 0.82651(11) 0.53107(11) 0.98263(9) 0.0228(3) Uani 1 1 d . . . . .
C18 C 0.87748(11) 0.55896(12) 0.93413(10) 0.0255(3) Uani 1 1 d . . . . .
H18 H 0.933243 0.598784 0.958454 0.031 Uiso 1 1 calc R U . . .
C19 C 0.84780(11) 0.52972(11) 0.85414(9) 0.0211(3) Uani 1 1 d . . . . .
H19 H 0.883583 0.546888 0.823460 0.025 Uiso 1 1 calc R U . . .
C20 C 0.76280(10) 0.47332(10) 0.81736(9) 0.0163(3) Uani 1 1 d . . . . .
C21 C 0.53921(10) 0.59777(11) 0.59268(9) 0.0222(3) Uani 1 1 d . . . . .
H21A H 0.503126 0.587455 0.533031 0.033 Uiso 1 1 calc R U . . .
H21B H 0.496322 0.625155 0.615590 0.033 Uiso 1 1 calc R U . . .
H21C H 0.565051 0.535168 0.619635 0.033 Uiso 1 1 calc R U . . .
C22 C 0.62227(10) 0.66895(10) 0.60795(9) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.66893(10) 0.69334(11) 0.70029(9) 0.0207(3) Uani 1 1 d . . . . .
H23A H 0.701781 0.635265 0.731695 0.031 Uiso 1 1 calc R U . . .
H23B H 0.619205 0.714135 0.718066 0.031 Uiso 1 1 calc R U . . .
H23C H 0.715694 0.746253 0.710292 0.031 Uiso 1 1 calc R U . . .
C24 C 0.58277(11) 0.76336(11) 0.55932(9) 0.0222(3) Uani 1 1 d . . . . .
H24A H 0.636253 0.807403 0.566581 0.033 Uiso 1 1 calc R U . . .
H24B H 0.539560 0.795227 0.579784 0.033 Uiso 1 1 calc R U . . .
H24C H 0.547195 0.747887 0.500468 0.033 Uiso 1 1 calc R U . . .
C25 C 0.78355(10) 0.67962(10) 0.60595(10) 0.0201(3) Uani 1 1 d . . . . .
H25A H 0.801222 0.708761 0.661346 0.024 Uiso 1 1 calc R U . . .
H25B H 0.769694 0.733778 0.565645 0.024 Uiso 1 1 calc R U . . .
C26 C 0.86736(10) 0.62119(10) 0.60674(8) 0.0171(3) Uani 1 1 d . . . . .
C27 C 0.92547(11) 0.65515(11) 0.57001(9) 0.0215(3) Uani 1 1 d . . . . .
H27 H 0.912509 0.716256 0.542031 0.026 Uiso 1 1 calc R U . . .
C28 C 1.00278(11) 0.59869(11) 0.57469(10) 0.0256(3) Uani 1 1 d . . . . .
H28 H 1.044683 0.621239 0.551286 0.031 Uiso 1 1 calc R U . . .
C29 C 1.01794(11) 0.50893(11) 0.61401(10) 0.0233(3) Uani 1 1 d . . . . .
H29 H 1.070580 0.469029 0.618085 0.028 Uiso 1 1 calc R U . . .
C30 C 0.95513(10) 0.47773(10) 0.64757(9) 0.0170(3) Uani 1 1 d . . . . .
C31 C 0.96107(10) 0.37539(10) 0.68209(9) 0.0180(3) Uani 1 1 d . . . . .
H31A H 1.028075 0.361555 0.721857 0.022 Uiso 1 1 calc R U . . .
H31B H 0.919363 0.370734 0.712074 0.022 Uiso 1 1 calc R U . . .
C32 C 0.99366(10) 0.21457(10) 0.63024(9) 0.0184(3) Uani 1 1 d . . . . .
C33 C 1.09707(11) 0.24881(12) 0.65223(10) 0.0260(3) Uani 1 1 d . . . . .
H33A H 1.097449 0.293712 0.609427 0.039 Uiso 1 1 calc R U . . .
H33B H 1.137669 0.192068 0.655553 0.039 Uiso 1 1 calc R U . . .
H33C H 1.122103 0.282508 0.705751 0.039 Uiso 1 1 calc R U . . .
C34 C 0.96249(11) 0.15636(11) 0.54973(9) 0.0214(3) Uani 1 1 d . . . . .
H34A H 0.898956 0.127516 0.535839 0.032 Uiso 1 1 calc R U . . .
H34B H 1.009260 0.104233 0.556794 0.032 Uiso 1 1 calc R U . . .
H34C H 0.959303 0.200059 0.504982 0.032 Uiso 1 1 calc R U . . .
C35 C 0.99210(12) 0.14944(11) 0.69940(9) 0.0244(3) Uani 1 1 d . . . . .
H35A H 1.013564 0.187181 0.750854 0.037 Uiso 1 1 calc R U . . .
H35B H 1.035263 0.093626 0.707323 0.037 Uiso 1 1 calc R U . . .
H35C H 0.926463 0.125716 0.684418 0.037 Uiso 1 1 calc R U . . .
C36 C 0.82576(10) 0.28300(10) 0.58239(9) 0.0180(3) Uani 1 1 d . . . . .
H36A H 0.804279 0.290852 0.627389 0.022 Uiso 1 1 calc R U . . .
H36B H 0.812448 0.214822 0.562012 0.022 Uiso 1 1 calc R U . . .
C37 C 0.77061(9) 0.35299(10) 0.51251(9) 0.0170(3) Uani 1 1 d . . . . .
C38 C 0.76595(11) 0.33773(11) 0.43345(9) 0.0229(3) Uani 1 1 d . . . . .
H38 H 0.790153 0.278978 0.420810 0.028 Uiso 1 1 calc R U . . .
C39 C 0.72570(11) 0.40901(12) 0.37350(9) 0.0253(3) Uani 1 1 d . . . . .
H39 H 0.721565 0.399500 0.319213 0.030 Uiso 1 1 calc R U . . .
C40 C 0.69152(11) 0.49434(12) 0.39358(9) 0.0216(3) Uani 1 1 d . . . . .
H40 H 0.665800 0.545228 0.354026 0.026 Uiso 1 1 calc R U . . .
C41 C 0.69563(10) 0.50401(10) 0.47293(9) 0.0172(3) Uani 1 1 d . . . . .
C42 C 0.65507(11) 0.59542(11) 0.49462(9) 0.0199(3) Uani 1 1 d . . . . .
H42A H 0.666434 0.651418 0.464568 0.024 Uiso 1 1 calc R U . . .
H42B H 0.584571 0.587443 0.474524 0.024 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 1.9216(12) . ?
Cu1 N2 2.3014(12) . ?
Cu1 N3 2.1126(12) . ?
Cu1 N4 2.0632(12) . ?
N1 C1 1.3705(17) . ?
N1 C20 1.3722(18) . ?
N2 C22 1.5185(17) . ?
N2 C25 1.4814(17) . ?
N2 C42 1.4794(17) . ?
N3 C26 1.3488(18) . ?
N3 C30 1.3398(18) . ?
N4 C37 1.3506(17) . ?
N4 C41 1.3457(18) . ?
N5 C31 1.4756(17) . ?
N5 C32 1.4962(17) . ?
N5 C36 1.4792(17) . ?
C1 C2 1.4194(19) . ?
C1 C10 1.4178(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.360(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.432(2) . ?
C4 C5 1.415(2) . ?
C4 C9 1.4310(19) . ?
C5 H5 0.9500 . ?
C5 C6 1.370(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.405(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.376(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.416(2) . ?
C9 C10 1.4384(18) . ?
C10 C11 1.4394(19) . ?
C11 C12 1.4403(19) . ?
C11 C20 1.4211(19) . ?
C12 C13 1.418(2) . ?
C12 C17 1.432(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.402(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.414(2) . ?
C17 C18 1.435(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.360(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.415(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.5319(19) . ?
C22 C23 1.5291(19) . ?
C22 C24 1.530(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5057(19) . ?
C26 C27 1.385(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.385(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.383(2) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(2) . ?
C30 C31 1.5155(19) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.535(2) . ?
C32 C34 1.530(2) . ?
C32 C35 1.527(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.5152(19) . ?
C37 C38 1.394(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.385(2) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.393(2) . ?
C41 C42 1.5153(19) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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 N2 119.10(5) . . ?
N1 Cu1 N3 132.31(5) . . ?
N1 Cu1 N4 140.17(5) . . ?
N3 Cu1 N2 80.39(4) . . ?
N4 Cu1 N2 81.24(4) . . ?
N4 Cu1 N3 81.85(4) . . ?
C1 N1 Cu1 125.74(9) . . ?
C1 N1 C20 104.89(11) . . ?
C20 N1 Cu1 126.33(9) . . ?
C22 N2 Cu1 115.89(8) . . ?
C25 N2 Cu1 102.13(8) . . ?
C25 N2 C22 111.95(10) . . ?
C42 N2 Cu1 104.64(8) . . ?
C42 N2 C22 111.93(10) . . ?
C42 N2 C25 109.61(11) . . ?
C26 N3 Cu1 113.17(9) . . ?
C30 N3 Cu1 121.65(9) . . ?
C30 N3 C26 118.92(12) . . ?
C37 N4 Cu1 123.32(9) . . ?
C41 N4 Cu1 115.55(9) . . ?
C41 N4 C37 119.04(12) . . ?
C31 N5 C32 115.54(11) . . ?
C31 N5 C36 111.36(11) . . ?
C36 N5 C32 116.01(11) . . ?
N1 C1 C2 125.65(12) . . ?
N1 C1 C10 112.51(12) . . ?
C10 C1 C2 121.55(12) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 118.99(13) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.4 . . ?
C2 C3 C4 121.16(13) . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 120.19(13) . . ?
C5 C4 C9 119.53(13) . . ?
C9 C4 C3 120.15(12) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.15(14) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.58(13) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C8 C7 C6 120.50(14) . . ?
C8 C7 H7 119.7 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.61(14) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C10 117.68(12) . . ?
C8 C9 C4 117.28(12) . . ?
C8 C9 C10 124.82(13) . . ?
C1 C10 C9 118.15(12) . . ?
C1 C10 C11 104.94(12) . . ?
C9 C10 C11 136.80(13) . . ?
C10 C11 C12 135.74(13) . . ?
C20 C11 C10 104.94(12) . . ?
C20 C11 C12 118.68(12) . . ?
C13 C12 C11 124.82(13) . . ?
C13 C12 C17 117.21(13) . . ?
C17 C12 C11 117.80(13) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.86(13) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.65(14) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.17(15) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.74(15) . . ?
C17 C16 H16 119.1 . . ?
C12 C17 C18 120.32(14) . . ?
C16 C17 C12 119.20(14) . . ?
C16 C17 C18 120.40(14) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.53(14) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 118.96(13) . . ?
C20 C19 H19 120.5 . . ?
N1 C20 C11 112.39(12) . . ?
N1 C20 C19 125.52(13) . . ?
C19 C20 C11 122.08(13) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
N2 C22 C21 108.87(11) . . ?
N2 C22 C23 109.41(11) . . ?
N2 C22 C24 112.33(11) . . ?
C23 C22 C21 108.00(12) . . ?
C23 C22 C24 108.65(12) . . ?
C24 C22 C21 109.48(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 H25A 109.1 . . ?
N2 C25 H25B 109.1 . . ?
N2 C25 C26 112.47(11) . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
N3 C26 C25 115.91(12) . . ?
N3 C26 C27 122.11(13) . . ?
C27 C26 C25 121.98(13) . . ?
C26 C27 H27 120.5 . . ?
C26 C27 C28 119.01(14) . . ?
C28 C27 H27 120.5 . . ?
C27 C28 H28 120.6 . . ?
C29 C28 C27 118.90(14) . . ?
C29 C28 H28 120.6 . . ?
C28 C29 H29 120.4 . . ?
C28 C29 C30 119.24(14) . . ?
C30 C29 H29 120.4 . . ?
N3 C30 C29 121.70(13) . . ?
N3 C30 C31 116.77(12) . . ?
C29 C30 C31 121.41(13) . . ?
N5 C31 C30 110.49(11) . . ?
N5 C31 H31A 109.6 . . ?
N5 C31 H31B 109.6 . . ?
C30 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
N5 C32 C33 108.74(11) . . ?
N5 C32 C34 108.77(11) . . ?
N5 C32 C35 112.91(11) . . ?
C34 C32 C33 106.36(12) . . ?
C35 C32 C33 109.52(12) . . ?
C35 C32 C34 110.31(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 109.6 . . ?
N5 C36 H36B 109.6 . . ?
N5 C36 C37 110.24(11) . . ?
H36A C36 H36B 108.1 . . ?
C37 C36 H36A 109.6 . . ?
C37 C36 H36B 109.6 . . ?
N4 C37 C36 117.96(12) . . ?
N4 C37 C38 121.28(13) . . ?
C38 C37 C36 120.61(12) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.36(13) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.4 . . ?
C38 C39 C40 119.26(14) . . ?
C40 C39 H39 120.4 . . ?
C39 C40 H40 120.7 . . ?
C39 C40 C41 118.65(14) . . ?
C41 C40 H40 120.7 . . ?
N4 C41 C40 122.22(13) . . ?
N4 C41 C42 118.63(12) . . ?
C40 C41 C42 119.12(13) . . ?
N2 C42 C41 115.06(11) . . ?
N2 C42 H42A 108.5 . . ?
N2 C42 H42B 108.5 . . ?
C41 C42 H42A 108.5 . . ?
C41 C42 H42B 108.5 . . ?
H42A C42 H42B 107.5 . . ?

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 N1 C1 C2 29.46(19) . . . . ?
Cu1 N1 C1 C10 -156.56(10) . . . . ?
Cu1 N1 C20 C11 159.79(9) . . . . ?
Cu1 N1 C20 C19 -21.4(2) . . . . ?
Cu1 N2 C22 C21 -56.83(12) . . . . ?
Cu1 N2 C22 C23 60.99(13) . . . . ?
Cu1 N2 C22 C24 -178.25(9) . . . . ?
Cu1 N2 C25 C26 38.09(13) . . . . ?
Cu1 N2 C42 C41 -21.53(14) . . . . ?
Cu1 N3 C26 C25 25.80(15) . . . . ?
Cu1 N3 C26 C27 -154.94(11) . . . . ?
Cu1 N3 C30 C29 154.51(11) . . . . ?
Cu1 N3 C30 C31 -21.45(16) . . . . ?
Cu1 N4 C37 C36 7.24(16) . . . . ?
Cu1 N4 C37 C38 -168.25(11) . . . . ?
Cu1 N4 C41 C40 167.60(11) . . . . ?
Cu1 N4 C41 C42 -14.25(16) . . . . ?
N1 C1 C2 C3 176.37(13) . . . . ?
N1 C1 C10 C9 170.61(12) . . . . ?
N1 C1 C10 C11 -6.10(15) . . . . ?
N2 C25 C26 N3 -46.35(17) . . . . ?
N2 C25 C26 C27 134.39(14) . . . . ?
N3 C26 C27 C28 -0.7(2) . . . . ?
N3 C30 C31 N5 106.46(14) . . . . ?
N4 C37 C38 C39 3.5(2) . . . . ?
N4 C41 C42 N2 25.79(18) . . . . ?
N5 C36 C37 N4 -97.33(14) . . . . ?
N5 C36 C37 C38 78.19(16) . . . . ?
C1 N1 C20 C11 -1.26(15) . . . . ?
C1 N1 C20 C19 177.59(13) . . . . ?
C1 C2 C3 C4 8.2(2) . . . . ?
C1 C10 C11 C12 -165.37(15) . . . . ?
C1 C10 C11 C20 4.87(14) . . . . ?
C2 C1 C10 C9 -15.14(19) . . . . ?
C2 C1 C10 C11 168.16(12) . . . . ?
C2 C3 C4 C5 168.97(14) . . . . ?
C2 C3 C4 C9 -6.9(2) . . . . ?
C3 C4 C5 C6 -171.32(14) . . . . ?
C3 C4 C9 C8 169.39(13) . . . . ?
C3 C4 C9 C10 -5.49(19) . . . . ?
C4 C5 C6 C7 0.8(2) . . . . ?
C4 C9 C10 C1 15.95(18) . . . . ?
C4 C9 C10 C11 -168.70(15) . . . . ?
C5 C4 C9 C8 -6.50(19) . . . . ?
C5 C4 C9 C10 178.62(13) . . . . ?
C5 C6 C7 C8 -4.0(2) . . . . ?
C6 C7 C8 C9 1.9(2) . . . . ?
C7 C8 C9 C4 3.4(2) . . . . ?
C7 C8 C9 C10 177.85(13) . . . . ?
C8 C9 C10 C1 -158.50(13) . . . . ?
C8 C9 C10 C11 16.9(2) . . . . ?
C9 C4 C5 C6 4.6(2) . . . . ?
C9 C10 C11 C12 18.9(3) . . . . ?
C9 C10 C11 C20 -170.89(15) . . . . ?
C10 C1 C2 C3 2.9(2) . . . . ?
C10 C11 C12 C13 2.5(3) . . . . ?
C10 C11 C12 C17 177.68(15) . . . . ?
C10 C11 C20 N1 -2.38(15) . . . . ?
C10 C11 C20 C19 178.72(12) . . . . ?
C11 C12 C13 C14 179.00(14) . . . . ?
C11 C12 C17 C16 -179.81(15) . . . . ?
C11 C12 C17 C18 -3.0(2) . . . . ?
C12 C11 C20 N1 169.87(12) . . . . ?
C12 C11 C20 C19 -9.0(2) . . . . ?
C12 C13 C14 C15 -0.7(2) . . . . ?
C12 C17 C18 C19 -2.4(2) . . . . ?
C13 C12 C17 C16 -4.3(2) . . . . ?
C13 C12 C17 C18 172.52(14) . . . . ?
C13 C14 C15 C16 -2.1(3) . . . . ?
C14 C15 C16 C17 1.5(3) . . . . ?
C15 C16 C17 C12 1.7(3) . . . . ?
C15 C16 C17 C18 -175.07(18) . . . . ?
C16 C17 C18 C19 174.32(17) . . . . ?
C17 C12 C13 C14 3.8(2) . . . . ?
C17 C18 C19 C20 2.2(2) . . . . ?
C18 C19 C20 N1 -175.14(14) . . . . ?
C18 C19 C20 C11 3.6(2) . . . . ?
C20 N1 C1 C2 -169.34(13) . . . . ?
C20 N1 C1 C10 4.64(15) . . . . ?
C20 C11 C12 C13 -166.70(13) . . . . ?
C20 C11 C12 C17 8.45(19) . . . . ?
C22 N2 C25 C26 162.71(11) . . . . ?
C22 N2 C42 C41 -147.80(12) . . . . ?
C25 N2 C22 C21 -173.40(11) . . . . ?
C25 N2 C22 C23 -55.58(15) . . . . ?
C25 N2 C22 C24 65.17(15) . . . . ?
C25 N2 C42 C41 87.35(14) . . . . ?
C25 C26 C27 C28 178.50(14) . . . . ?
C26 N3 C30 C29 4.2(2) . . . . ?
C26 N3 C30 C31 -171.75(12) . . . . ?
C26 C27 C28 C29 1.7(2) . . . . ?
C27 C28 C29 C30 0.2(2) . . . . ?
C28 C29 C30 N3 -3.2(2) . . . . ?
C28 C29 C30 C31 172.57(14) . . . . ?
C29 C30 C31 N5 -69.51(17) . . . . ?
C30 N3 C26 C25 178.50(12) . . . . ?
C30 N3 C26 C27 -2.2(2) . . . . ?
C31 N5 C32 C33 -54.45(15) . . . . ?
C31 N5 C32 C34 -169.89(11) . . . . ?
C31 N5 C32 C35 67.32(15) . . . . ?
C31 N5 C36 C37 89.51(13) . . . . ?
C32 N5 C31 C30 134.27(12) . . . . ?
C32 N5 C36 C37 -135.59(12) . . . . ?
C36 N5 C31 C30 -90.60(13) . . . . ?
C36 N5 C32 C33 172.53(12) . . . . ?
C36 N5 C32 C34 57.09(15) . . . . ?
C36 N5 C32 C35 -65.70(16) . . . . ?
C36 C37 C38 C39 -171.85(13) . . . . ?
C37 N4 C41 C40 3.5(2) . . . . ?
C37 N4 C41 C42 -178.36(12) . . . . ?
C37 C38 C39 C40 0.5(2) . . . . ?
C38 C39 C40 C41 -2.3(2) . . . . ?
C39 C40 C41 N4 0.4(2) . . . . ?
C39 C40 C41 C42 -177.74(14) . . . . ?
C40 C41 C42 N2 -156.00(13) . . . . ?
C41 N4 C37 C36 170.04(12) . . . . ?
C41 N4 C37 C38 -5.4(2) . . . . ?
C42 N2 C22 C21 63.06(14) . . . . ?
C42 N2 C22 C23 -179.12(11) . . . . ?
C42 N2 C22 C24 -58.36(15) . . . . ?
C42 N2 C25 C26 -72.46(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.440
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_rjk1557
_database_code_depnum_ccdc_archive 'CCDC 2283243'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C42 H56 Cu N5, 2(C4 H8 O)'
_chemical_formula_sum            'C50 H72 Cu N5 O2'
_exptl_crystal_recrystallization_method THF/pentane
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         838.66

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'
Cu Cu 0.3201 1.2651 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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                   17.1539(4)
_cell_length_b                   20.3189(5)
_cell_length_c                   13.4474(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4687.1(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20459
_cell_measurement_theta_min      2.5840
_cell_measurement_theta_max      31.8880
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_F_000             1808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.163
_exptl_crystal_size_min          0.129
_exptl_absorpt_coefficient_mu    0.509
_shelx_estimated_absorpt_T_min   0.855
_shelx_estimated_absorpt_T_max   0.937
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.485
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            66690
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.578
_diffrn_reflns_theta_max         32.059
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8366
_reflns_number_gt                7005
_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       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²+4.8807P] 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         8366
_refine_ls_number_parameters     379
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0771
_refine_ls_R_factor_gt           0.0660
_refine_ls_wR_factor_ref         0.1880
_refine_ls_wR_factor_gt          0.1807
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.052
_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 0.38253(2) 0.250000 0.63450(3) 0.02864(11) Uani 1 2 d S T P . .
N1 N 0.2829(3) 0.1889(2) 0.6330(3) 0.0169(8) Uani 0.5 1 d D U P A -1
C11 C 0.28037(19) 0.20948(17) 0.8142(2) 0.0211(6) Uani 0.5 1 d D U P A -1
H11A H 0.239341 0.235312 0.848176 0.025 Uiso 0.5 1 calc R U P A -1
H11B H 0.295452 0.173050 0.859108 0.025 Uiso 0.5 1 calc R U P A -1
C12 C 0.2460(2) 0.18017(19) 0.7205(3) 0.0167(6) Uani 0.5 1 d D U P A -1
C13 C 0.1748(2) 0.1473(2) 0.7261(5) 0.0178(9) Uani 0.5 1 d D U P A -1
H13 H 0.150096 0.140646 0.788502 0.021 Uiso 0.5 1 calc R U P A -1
C14 C 0.1405(5) 0.1246(4) 0.6393(6) 0.0248(6) Uani 0.5 1 d D U P A -1
H14 H 0.092491 0.101259 0.641971 0.030 Uiso 0.5 1 calc R U P A -1
C15 C 0.1765(5) 0.1360(8) 0.5489(6) 0.0193(15) Uani 0.5 1 d D U P A -1
H15 H 0.153506 0.121376 0.488499 0.023 Uiso 0.5 1 calc R U P A -1
C16 C 0.2472(7) 0.1693(9) 0.5488(4) 0.0205(18) Uani 0.5 1 d D U P A -1
C17 C 0.2864(7) 0.1880(8) 0.4524(7) 0.0271(5) Uani 0.5 1 d D U P A -1
H17A H 0.342559 0.195987 0.464249 0.033 Uiso 0.5 1 calc R U P A -1
H17B H 0.281426 0.151443 0.404107 0.033 Uiso 0.5 1 calc R U P A -1
N2 N 0.3002(3) 0.3235(2) 0.6269(3) 0.0195(9) Uani 0.5 1 d D U P A -1
C21 C 0.3239(2) 0.32202(17) 0.8036(3) 0.0251(7) Uani 0.5 1 d D U P A -1
H21A H 0.370281 0.350987 0.801145 0.030 Uiso 0.5 1 calc R U P A -1
H21B H 0.296291 0.330351 0.866962 0.030 Uiso 0.5 1 calc R U P A -1
C22 C 0.2706(2) 0.33774(19) 0.7172(3) 0.0197(7) Uani 0.5 1 d D U P A -1
C23 C 0.1959(3) 0.3625(3) 0.7306(5) 0.0216(10) Uani 0.5 1 d D U P A -1
H23 H 0.176544 0.371819 0.795285 0.026 Uiso 0.5 1 calc R U P A -1
C24 C 0.1503(5) 0.3734(4) 0.6468(6) 0.0248(6) Uani 0.5 1 d D U P A -1
H24 H 0.100446 0.393300 0.652591 0.030 Uiso 0.5 1 calc R U P A -1
C25 C 0.1789(7) 0.3545(8) 0.5545(6) 0.027(2) Uani 0.5 1 d D U P A -1
H25 H 0.147031 0.358492 0.497076 0.032 Uiso 0.5 1 calc R U P A -1
C26 C 0.2542(7) 0.3299(9) 0.5463(5) 0.0235(18) Uani 0.5 1 d D U P A -1
C27 C 0.2878(7) 0.3082(8) 0.4479(7) 0.0271(5) Uani 0.5 1 d D U P A -1
H27A H 0.280816 0.343714 0.398295 0.033 Uiso 0.5 1 calc R U P A -1
H27B H 0.344398 0.300169 0.455561 0.033 Uiso 0.5 1 calc R U P A -1
N3 N 0.34884(13) 0.2523(3) 0.79927(19) 0.0192(4) Uani 0.5 1 d D U P A -1
N4 N 0.24979(18) 0.2478(8) 0.41174(19) 0.0291(7) Uani 0.5 1 d D U P A -1
C31 C 0.41425(19) 0.23624(16) 0.8703(3) 0.0277(10) Uani 0.5 1 d D U P A -1
C32 C 0.3894(2) 0.2416(5) 0.9795(3) 0.0273(18) Uani 0.5 1 d D U P A -1
H32A H 0.371755 0.286562 0.993304 0.041 Uiso 0.5 1 calc R U P A -1
H32B H 0.433764 0.230983 1.022510 0.041 Uiso 0.5 1 calc R U P A -1
H32C H 0.346738 0.210687 0.992540 0.041 Uiso 0.5 1 calc R U P A -1
C33 C 0.4420(3) 0.1655(2) 0.8478(4) 0.0385(10) Uani 0.5 1 d D U P A -1
H33A H 0.397181 0.135569 0.848977 0.058 Uiso 0.5 1 calc R U P A -1
H33B H 0.479890 0.151810 0.898263 0.058 Uiso 0.5 1 calc R U P A -1
H33C H 0.466428 0.164221 0.782003 0.058 Uiso 0.5 1 calc R U P A -1
C34 C 0.4832(2) 0.2829(3) 0.8518(4) 0.0418(11) Uani 0.5 1 d D U P A -1
H34A H 0.494308 0.284848 0.780336 0.063 Uiso 0.5 1 calc R U P A -1
H34B H 0.529240 0.266673 0.887214 0.063 Uiso 0.5 1 calc R U P A -1
H34C H 0.469995 0.327052 0.875909 0.063 Uiso 0.5 1 calc R U P A -1
C41 C 0.2319(2) 0.2514(7) 0.3017(2) 0.0446(10) Uani 0.5 1 d D U P A -1
C42 C 0.1755(8) 0.1944(8) 0.2783(17) 0.051(3) Uani 0.5 1 d D U P A -1
H42A H 0.203474 0.152456 0.282837 0.076 Uiso 0.5 1 calc R U P A -1
H42B H 0.154735 0.199827 0.210907 0.076 Uiso 0.5 1 calc R U P A -1
H42C H 0.132487 0.194732 0.326224 0.076 Uiso 0.5 1 calc R U P A -1
C43 C 0.3060(3) 0.2447(10) 0.2395(3) 0.049(2) Uani 0.5 1 d D U P A -1
H43A H 0.343122 0.279152 0.258710 0.073 Uiso 0.5 1 calc R U P A -1
H43B H 0.293069 0.249408 0.168898 0.073 Uiso 0.5 1 calc R U P A -1
H43C H 0.329437 0.201408 0.251057 0.073 Uiso 0.5 1 calc R U P A -1
C44 C 0.1911(10) 0.3168(8) 0.2777(18) 0.068(4) Uani 0.5 1 d D U P A -1
H44A H 0.148078 0.323819 0.324563 0.103 Uiso 0.5 1 calc R U P A -1
H44B H 0.170553 0.315384 0.209767 0.103 Uiso 0.5 1 calc R U P A -1
H44C H 0.228556 0.353021 0.283618 0.103 Uiso 0.5 1 calc R U P A -1
N5 N 0.48645(12) 0.250000 0.58357(17) 0.0212(4) Uani 1 2 d S T P A .
C501 C 0.53192(9) 0.19634(8) 0.56016(12) 0.0174(3) Uani 1 1 d . . . . .
C502 C 0.51320(10) 0.12930(8) 0.57049(14) 0.0230(3) Uani 1 1 d . . . . .
H502 H 0.463904 0.116268 0.595980 0.028 Uiso 1 1 calc R U . . .
C503 C 0.56788(11) 0.08261(8) 0.54286(14) 0.0227(3) Uani 1 1 d . . . . .
H503 H 0.554875 0.037374 0.549422 0.027 Uiso 1 1 calc R U . . .
C504 C 0.64256(10) 0.09950(7) 0.50512(13) 0.0180(3) Uani 1 1 d . . . . .
C505 C 0.66066(9) 0.16606(7) 0.49479(12) 0.0156(3) Uani 1 1 d . . . . .
H505 H 0.710082 0.178712 0.469287 0.019 Uiso 1 1 calc R U . . .
C506 C 0.60622(8) 0.21454(7) 0.52187(11) 0.0140(3) Uani 1 1 d . . . . .
C507 C 0.69979(11) 0.04415(8) 0.47947(14) 0.0229(3) Uani 1 1 d . . . . .
C508 C 0.71519(16) 0.00194(10) 0.57240(18) 0.0375(5) Uani 1 1 d . . . . .
H50A H 0.734517 0.030050 0.626248 0.056 Uiso 1 1 calc R U . . .
H50B H 0.754238 -0.031731 0.556855 0.056 Uiso 1 1 calc R U . . .
H50C H 0.666637 -0.019380 0.593287 0.056 Uiso 1 1 calc R U . . .
C509 C 0.77864(12) 0.06955(10) 0.44304(18) 0.0328(4) Uani 1 1 d . . . . .
H50D H 0.771233 0.095251 0.382096 0.049 Uiso 1 1 calc R U . . .
H50E H 0.813136 0.032198 0.429302 0.049 Uiso 1 1 calc R U . . .
H50F H 0.802100 0.097491 0.494350 0.049 Uiso 1 1 calc R U . . .
C510 C 0.66533(14) 0.00065(10) 0.39712(18) 0.0346(4) Uani 1 1 d . . . . .
H51A H 0.616297 -0.018791 0.420282 0.052 Uiso 1 1 calc R U . . .
H51B H 0.702279 -0.034485 0.380652 0.052 Uiso 1 1 calc R U . . .
H51C H 0.655408 0.027449 0.337869 0.052 Uiso 1 1 calc R U . . .
O1 O 0.0249(2) 0.09066(19) 0.4048(2) 0.0977(11) Uani 1 1 d D . . . .
C1 C 0.0376(3) 0.0249(3) 0.3650(3) 0.0934(15) Uani 1 1 d D . . . .
H1A H 0.021805 -0.009214 0.413500 0.112 Uiso 1 1 calc R U . . .
H1B H 0.092949 0.018210 0.346977 0.112 Uiso 1 1 calc R U . . .
C2 C -0.0136(2) 0.02329(19) 0.2745(3) 0.0706(10) Uani 1 1 d D . . . .
H2A H -0.066249 0.006964 0.291594 0.085 Uiso 1 1 calc R U . . .
H2B H 0.009092 -0.005705 0.222861 0.085 Uiso 1 1 calc R U . . .
C3 C -0.0174(3) 0.0936(2) 0.2381(3) 0.0811(12) Uani 1 1 d D . . . .
H3A H -0.064783 0.101914 0.198149 0.097 Uiso 1 1 calc R U . . .
H3B H 0.029433 0.105785 0.199205 0.097 Uiso 1 1 calc R U . . .
C4 C -0.0201(2) 0.1285(2) 0.3372(3) 0.0770(12) Uani 1 1 d D . . . .
H4A H 0.001877 0.173372 0.331023 0.092 Uiso 1 1 calc R U . . .
H4B H -0.074535 0.132065 0.360893 0.092 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 N5 1.9097(19) . ?
Cu1 N2 2.059(6) . ?
Cu1 N1 2.112(5) . ?
Cu1 N3 2.290(3) . ?
N1 C16 1.348(5) . ?
N1 C12 1.348(5) . ?
C11 N3 1.476(4) . ?
C11 C12 1.513(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.393(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.389(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.508(5) . ?
C17 N4 1.474(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
N2 C26 1.347(6) . ?
N2 C22 1.347(5) . ?
C21 N3 1.481(6) . ?
C21 C22 1.512(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.388(5) . ?
C23 C24 1.389(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.509(5) . ?
C27 N4 1.472(6) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
N3 C31 1.509(4) . ?
N4 C41 1.512(4) . ?
C31 C32 1.533(4) . ?
C31 C34 1.536(4) . ?
C31 C33 1.544(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C43 1.528(5) . ?
C41 C44 1.538(7) . ?
C41 C42 1.541(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
N5 C501 1.3771(19) . ?
N5 C501 1.3771(19) 7_565 ?
C501 C502 1.406(2) . ?
C501 C506 1.423(2) . ?
C502 C503 1.385(3) . ?
C502 H502 0.9500 . ?
C503 C504 1.420(2) . ?
C503 H503 0.9500 . ?
C504 C505 1.395(2) . ?
C504 C507 1.532(2) . ?
C505 C506 1.405(2) . ?
C505 H505 0.9500 . ?
C506 C506 1.441(3) 7_565 ?
C507 C509 1.528(3) . ?
C507 C510 1.535(3) . ?
C507 C508 1.539(3) . ?
C508 H50A 0.9800 . ?
C508 H50B 0.9800 . ?
C508 H50C 0.9800 . ?
C509 H50D 0.9800 . ?
C509 H50E 0.9800 . ?
C509 H50F 0.9800 . ?
C510 H51A 0.9800 . ?
C510 H51B 0.9800 . ?
C510 H51C 0.9800 . ?
O1 C4 1.417(5) . ?
O1 C1 1.455(5) . ?
C1 C2 1.500(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.510(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.510(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?

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
N5 Cu1 N2 128.53(12) . . ?
N5 Cu1 N1 138.73(12) . . ?
N2 Cu1 N1 82.59(19) . . ?
N5 Cu1 N3 125.62(9) . . ?
N2 Cu1 N3 81.93(17) . . ?
N1 Cu1 N3 79.47(15) . . ?
C16 N1 C12 118.7(5) . . ?
C16 N1 Cu1 123.3(4) . . ?
C12 N1 Cu1 116.7(3) . . ?
N3 C11 C12 115.4(3) . . ?
N3 C11 H11A 108.4 . . ?
C12 C11 H11A 108.4 . . ?
N3 C11 H11B 108.4 . . ?
C12 C11 H11B 108.4 . . ?
H11A C11 H11B 107.5 . . ?
N1 C12 C13 121.5(4) . . ?
N1 C12 C11 119.4(3) . . ?
C13 C12 C11 119.0(4) . . ?
C14 C13 C12 119.1(5) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 119.6(6) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.2(6) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
N1 C16 C15 122.7(5) . . ?
N1 C16 C17 116.4(6) . . ?
C15 C16 C17 120.8(6) . . ?
N4 C17 C16 109.6(7) . . ?
N4 C17 H17A 109.7 . . ?
C16 C17 H17A 109.7 . . ?
N4 C17 H17B 109.7 . . ?
C16 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
C26 N2 C22 119.0(5) . . ?
C26 N2 Cu1 120.8(5) . . ?
C22 N2 Cu1 111.7(3) . . ?
N3 C21 C22 110.3(3) . . ?
N3 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N3 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
N2 C22 C23 122.8(4) . . ?
N2 C22 C21 114.7(4) . . ?
C23 C22 C21 122.4(4) . . ?
C22 C23 C24 118.2(5) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C25 C24 C23 118.9(6) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.9(7) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
N2 C26 C25 121.0(6) . . ?
N2 C26 C27 117.0(6) . . ?
C25 C26 C27 122.0(6) . . ?
N4 C27 C26 111.4(7) . . ?
N4 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C11 N3 C21 109.2(3) . . ?
C11 N3 C31 112.2(4) . . ?
C21 N3 C31 113.4(3) . . ?
C11 N3 Cu1 108.7(2) . . ?
C21 N3 Cu1 97.5(2) . . ?
C31 N3 Cu1 114.85(19) . . ?
C27 N4 C17 112.1(3) . . ?
C27 N4 C41 111.9(9) . . ?
C17 N4 C41 119.3(9) . . ?
N3 C31 C32 112.6(3) . . ?
N3 C31 C34 109.6(3) . . ?
C32 C31 C34 109.0(4) . . ?
N3 C31 C33 107.9(4) . . ?
C32 C31 C33 109.8(4) . . ?
C34 C31 C33 107.8(3) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C43 111.3(4) . . ?
N4 C41 C44 109.8(13) . . ?
C43 C41 C44 109.9(7) . . ?
N4 C41 C42 107.0(12) . . ?
C43 C41 C42 110.1(6) . . ?
C44 C41 C42 108.7(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C501 N5 C501 104.71(18) . 7_565 ?
C501 N5 Cu1 127.64(9) . . ?
C501 N5 Cu1 127.64(9) 7_565 . ?
N5 C501 C502 127.95(15) . . ?
N5 C501 C506 112.58(14) . . ?
C502 C501 C506 119.47(14) . . ?
C503 C502 C501 118.83(15) . . ?
C503 C502 H502 120.6 . . ?
C501 C502 H502 120.6 . . ?
C502 C503 C504 122.78(15) . . ?
C502 C503 H503 118.6 . . ?
C504 C503 H503 118.6 . . ?
C505 C504 C503 118.08(14) . . ?
C505 C504 C507 123.15(15) . . ?
C503 C504 C507 118.76(14) . . ?
C504 C505 C506 120.41(14) . . ?
C504 C505 H505 119.8 . . ?
C506 C505 H505 119.8 . . ?
C505 C506 C501 120.43(13) . . ?
C505 C506 C506 134.50(8) . 7_565 ?
C501 C506 C506 105.07(8) . 7_565 ?
C509 C507 C504 113.04(14) . . ?
C509 C507 C510 107.70(17) . . ?
C504 C507 C510 109.77(16) . . ?
C509 C507 C508 107.26(18) . . ?
C504 C507 C508 109.66(16) . . ?
C510 C507 C508 109.33(16) . . ?
C507 C508 H50A 109.5 . . ?
C507 C508 H50B 109.5 . . ?
H50A C508 H50B 109.5 . . ?
C507 C508 H50C 109.5 . . ?
H50A C508 H50C 109.5 . . ?
H50B C508 H50C 109.5 . . ?
C507 C509 H50D 109.5 . . ?
C507 C509 H50E 109.5 . . ?
H50D C509 H50E 109.5 . . ?
C507 C509 H50F 109.5 . . ?
H50D C509 H50F 109.5 . . ?
H50E C509 H50F 109.5 . . ?
C507 C510 H51A 109.5 . . ?
C507 C510 H51B 109.5 . . ?
H51A C510 H51B 109.5 . . ?
C507 C510 H51C 109.5 . . ?
H51A C510 H51C 109.5 . . ?
H51B C510 H51C 109.5 . . ?
C4 O1 C1 110.1(3) . . ?
O1 C1 C2 103.4(4) . . ?
O1 C1 H1A 111.1 . . ?
C2 C1 H1A 111.1 . . ?
O1 C1 H1B 111.1 . . ?
C2 C1 H1B 111.1 . . ?
H1A C1 H1B 109.1 . . ?
C1 C2 C3 105.5(3) . . ?
C1 C2 H2A 110.6 . . ?
C3 C2 H2A 110.6 . . ?
C1 C2 H2B 110.6 . . ?
C3 C2 H2B 110.6 . . ?
H2A C2 H2B 108.8 . . ?
C2 C3 C4 99.2(3) . . ?
C2 C3 H3A 111.9 . . ?
C4 C3 H3A 111.9 . . ?
C2 C3 H3B 111.9 . . ?
C4 C3 H3B 111.9 . . ?
H3A C3 H3B 109.6 . . ?
O1 C4 C3 107.1(3) . . ?
O1 C4 H4A 110.3 . . ?
C3 C4 H4A 110.3 . . ?
O1 C4 H4B 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?

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
C16 N1 C12 C13 4.7(11) . . . . ?
Cu1 N1 C12 C13 172.4(3) . . . . ?
C16 N1 C12 C11 -172.3(10) . . . . ?
Cu1 N1 C12 C11 -4.6(5) . . . . ?
N3 C11 C12 N1 6.5(6) . . . . ?
N3 C11 C12 C13 -170.5(4) . . . . ?
N1 C12 C13 C14 -1.6(8) . . . . ?
C11 C12 C13 C14 175.4(6) . . . . ?
C12 C13 C14 C15 -1.3(13) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C12 N1 C16 C15 -5(2) . . . . ?
Cu1 N1 C16 C15 -171.9(13) . . . . ?
C12 N1 C16 C17 172.5(7) . . . . ?
Cu1 N1 C16 C17 5.8(15) . . . . ?
C14 C15 C16 N1 2(3) . . . . ?
C14 C15 C16 C17 -175.3(12) . . . . ?
N1 C16 C17 N4 -97.7(13) . . . . ?
C15 C16 C17 N4 80.0(18) . . . . ?
C26 N2 C22 C23 -3.9(12) . . . . ?
Cu1 N2 C22 C23 -152.1(4) . . . . ?
C26 N2 C22 C21 173.7(10) . . . . ?
Cu1 N2 C22 C21 25.6(5) . . . . ?
N3 C21 C22 N2 -54.5(5) . . . . ?
N3 C21 C22 C23 123.1(4) . . . . ?
N2 C22 C23 C24 -0.4(8) . . . . ?
C21 C22 C23 C24 -177.9(6) . . . . ?
C22 C23 C24 C25 4.7(13) . . . . ?
C23 C24 C25 C26 -5(2) . . . . ?
C22 N2 C26 C25 4(2) . . . . ?
Cu1 N2 C26 C25 149.1(13) . . . . ?
C22 N2 C26 C27 -175.1(8) . . . . ?
Cu1 N2 C26 C27 -29.9(15) . . . . ?
C24 C25 C26 N2 0(3) . . . . ?
C24 C25 C26 C27 179.4(12) . . . . ?
N2 C26 C27 N4 109.6(12) . . . . ?
C25 C26 C27 N4 -69.3(19) . . . . ?
C12 C11 N3 C21 100.5(4) . . . . ?
C12 C11 N3 C31 -132.9(3) . . . . ?
C12 C11 N3 Cu1 -4.8(4) . . . . ?
C22 C21 N3 C11 -65.5(4) . . . . ?
C22 C21 N3 C31 168.5(3) . . . . ?
C22 C21 N3 Cu1 47.3(3) . . . . ?
C26 C27 N4 C17 -86.1(8) . . . . ?
C26 C27 N4 C41 136.8(8) . . . . ?
C16 C17 N4 C27 89.8(8) . . . . ?
C16 C17 N4 C41 -136.6(8) . . . . ?
C11 N3 C31 C32 -57.9(6) . . . . ?
C21 N3 C31 C32 66.5(5) . . . . ?
Cu1 N3 C31 C32 177.4(5) . . . . ?
C11 N3 C31 C34 -179.4(3) . . . . ?
C21 N3 C31 C34 -55.0(4) . . . . ?
Cu1 N3 C31 C34 55.9(4) . . . . ?
C11 N3 C31 C33 63.5(4) . . . . ?
C21 N3 C31 C33 -172.2(3) . . . . ?
Cu1 N3 C31 C33 -61.3(4) . . . . ?
C27 N4 C41 C43 73.2(13) . . . . ?
C17 N4 C41 C43 -60.5(13) . . . . ?
C27 N4 C41 C44 -48.7(10) . . . . ?
C17 N4 C41 C44 177.7(10) . . . . ?
C27 N4 C41 C42 -166.5(9) . . . . ?
C17 N4 C41 C42 59.9(10) . . . . ?
C501 N5 C501 C502 179.56(12) 7_565 . . . ?
Cu1 N5 C501 C502 -1.7(3) . . . . ?
C501 N5 C501 C506 0.0(3) 7_565 . . . ?
Cu1 N5 C501 C506 178.76(14) . . . . ?
N5 C501 C502 C503 -179.6(2) . . . . ?
C506 C501 C502 C503 -0.1(3) . . . . ?
C501 C502 C503 C504 0.5(3) . . . . ?
C502 C503 C504 C505 -0.7(3) . . . . ?
C502 C503 C504 C507 178.25(17) . . . . ?
C503 C504 C505 C506 0.4(2) . . . . ?
C507 C504 C505 C506 -178.46(15) . . . . ?
C504 C505 C506 C501 0.0(2) . . . . ?
C504 C505 C506 C506 179.20(10) . . . 7_565 ?
N5 C501 C506 C505 179.43(16) . . . . ?
C502 C501 C506 C505 -0.2(2) . . . . ?
N5 C501 C506 C506 0.01(17) . . . 7_565 ?
C502 C501 C506 C506 -179.60(14) . . . 7_565 ?
C505 C504 C507 C509 0.8(3) . . . . ?
C503 C504 C507 C509 -178.08(17) . . . . ?
C505 C504 C507 C510 -119.44(19) . . . . ?
C503 C504 C507 C510 61.7(2) . . . . ?
C505 C504 C507 C508 120.44(19) . . . . ?
C503 C504 C507 C508 -58.5(2) . . . . ?
C4 O1 C1 C2 -8.0(5) . . . . ?
O1 C1 C2 C3 29.4(5) . . . . ?
C1 C2 C3 C4 -37.9(4) . . . . ?
C1 O1 C4 C3 -16.4(5) . . . . ?
C2 C3 C4 O1 33.1(4) . . . . ?

_refine_diff_density_max         2.186
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.093

####################################################################### 
# 
# 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_jk1388
_database_code_depnum_ccdc_archive 'CCDC 2283245'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-20 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C56 H48 Cu4 N4 O8, 2(C H2 Cl2)'
_chemical_formula_sum            'C58 H52 Cl4 Cu4 N4 O8'
_exptl_crystal_recrystallization_method dichloromethane/diethylether
_chemical_melting_point          ?

_exptl_crystal_description       plank
_exptl_crystal_colour            colorless
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         1328.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   10.2104(2)
_cell_length_b                   10.7550(5)
_cell_length_c                   13.3061(6)
_cell_angle_alpha                70.726(4)
_cell_angle_beta                 79.185(3)
_cell_angle_gamma                79.171(3)
_cell_volume                     1342.23(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18856
_cell_measurement_theta_min      3.5220
_cell_measurement_theta_max      79.0760
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.644
_exptl_crystal_F_000             676
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.112
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.041
_exptl_absorpt_coefficient_mu    4.113
_shelx_estimated_absorpt_T_min   0.656
_shelx_estimated_absorpt_T_max   0.849
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.687
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.95a (Rigaku Oxford Diffraction, 2023).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20416
_diffrn_reflns_av_unetI/netI     0.0305
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.552
_diffrn_reflns_theta_max         79.928
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5520
_reflns_number_gt                5187
_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       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.95a (Rigaku OD, 2023)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0454P)²+0.9418P] 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         5520
_refine_ls_number_parameters     356
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0330
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_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 1.09950(3) 0.35203(3) 0.57797(2) 0.01902(9) Uani 1 1 d . . . . .
Cu2 Cu 0.83465(3) 0.43391(3) 0.57711(2) 0.01957(9) Uani 1 1 d . . . . .
O11 O 0.79931(16) -0.21748(15) 0.81393(13) 0.0281(3) Uani 1 1 d . . . . .
O12 O 0.89479(16) 0.33180(16) 1.07998(12) 0.0282(3) Uani 1 1 d . . . . .
O21 O 0.39804(16) 0.62216(17) 0.19689(14) 0.0328(4) Uani 1 1 d . . . . .
O22 O 0.36768(15) 0.94244(15) 0.66032(12) 0.0246(3) Uani 1 1 d . . . . .
N1 N 0.94129(16) 0.29264(17) 0.66871(14) 0.0198(3) Uani 1 1 d . . . . .
N2 N 0.73254(16) 0.58478(17) 0.49235(14) 0.0203(3) Uani 1 1 d . . . . .
C101 C 0.90802(19) 0.16229(19) 0.69495(16) 0.0194(4) Uani 1 1 d . . . . .
C102 C 0.8985(2) 0.0924(2) 0.62534(17) 0.0227(4) Uani 1 1 d . . . . .
H102 H 0.916654 0.130734 0.549690 0.027 Uiso 1 1 calc R U . . .
C103 C 0.8620(2) -0.0339(2) 0.66924(17) 0.0241(4) Uani 1 1 d . . . . .
H103 H 0.856105 -0.083008 0.622960 0.029 Uiso 1 1 calc R U . . .
C104 C 0.8335(2) -0.0914(2) 0.78136(18) 0.0234(4) Uani 1 1 d . . . . .
C105 C 0.8426(2) -0.0225(2) 0.85116(17) 0.0216(4) Uani 1 1 d . . . . .
H105 H 0.823970 -0.060891 0.926773 0.026 Uiso 1 1 calc R U . . .
C106 C 0.88028(18) 0.10557(19) 0.80655(16) 0.0188(4) Uani 1 1 d . . . . .
C107 C 0.89840(18) 0.20236(19) 0.85510(16) 0.0189(4) Uani 1 1 d . . . . .
C108 C 0.88545(19) 0.2024(2) 0.96175(16) 0.0208(4) Uani 1 1 d . . . . .
H108 H 0.861945 0.127038 1.019885 0.025 Uiso 1 1 calc R U . . .
C109 C 0.90798(19) 0.3157(2) 0.97976(16) 0.0218(4) Uani 1 1 d . . . . .
C110 C 0.9474(2) 0.4260(2) 0.89423(18) 0.0236(4) Uani 1 1 d . . . . .
H110 H 0.965443 0.501284 0.908981 0.028 Uiso 1 1 calc R U . . .
C111 C 0.9602(2) 0.4259(2) 0.78913(17) 0.0221(4) Uani 1 1 d . . . . .
H111 H 0.985593 0.500707 0.731187 0.027 Uiso 1 1 calc R U . . .
C112 C 0.93467(18) 0.31311(19) 0.77026(16) 0.0194(4) Uani 1 1 d . . . . .
C113 C 0.7651(2) -0.2772(2) 0.92640(19) 0.0279(4) Uani 1 1 d . . . . .
H11A H 0.737918 -0.364453 0.939486 0.042 Uiso 1 1 calc R U . . .
H11B H 0.690446 -0.220262 0.954231 0.042 Uiso 1 1 calc R U . . .
H11C H 0.843234 -0.287809 0.962894 0.042 Uiso 1 1 calc R U . . .
C114 C 0.8322(2) 0.2345(2) 1.16739(17) 0.0280(4) Uani 1 1 d . . . . .
H11D H 0.743107 0.229725 1.152600 0.042 Uiso 1 1 calc R U . . .
H11E H 0.822613 0.259220 1.233289 0.042 Uiso 1 1 calc R U . . .
H11F H 0.887724 0.147719 1.176503 0.042 Uiso 1 1 calc R U . . .
C201 C 0.65998(19) 0.57994(19) 0.41256(16) 0.0208(4) Uani 1 1 d . . . . .
C202 C 0.6962(2) 0.5049(2) 0.34188(17) 0.0233(4) Uani 1 1 d . . . . .
H202 H 0.778262 0.445850 0.343722 0.028 Uiso 1 1 calc R U . . .
C203 C 0.6102(2) 0.5177(2) 0.26844(18) 0.0245(4) Uani 1 1 d . . . . .
H203 H 0.634016 0.467819 0.219090 0.029 Uiso 1 1 calc R U . . .
C204 C 0.4888(2) 0.6038(2) 0.26671(17) 0.0240(4) Uani 1 1 d . . . . .
C205 C 0.4510(2) 0.6782(2) 0.33815(17) 0.0222(4) Uani 1 1 d . . . . .
H205 H 0.368242 0.736009 0.336960 0.027 Uiso 1 1 calc R U . . .
C206 C 0.53766(19) 0.66561(19) 0.41147(16) 0.0200(4) Uani 1 1 d . . . . .
C207 C 0.53005(19) 0.72547(19) 0.49526(16) 0.0196(4) Uani 1 1 d . . . . .
C208 C 0.43215(19) 0.8183(2) 0.53046(16) 0.0206(4) Uani 1 1 d . . . . .
H208 H 0.353905 0.856102 0.496282 0.025 Uiso 1 1 calc R U . . .
C209 C 0.4541(2) 0.8528(2) 0.61715(16) 0.0217(4) Uani 1 1 d . . . . .
C210 C 0.5690(2) 0.7965(2) 0.66781(17) 0.0228(4) Uani 1 1 d . . . . .
H210 H 0.580398 0.820735 0.727831 0.027 Uiso 1 1 calc R U . . .
C211 C 0.6667(2) 0.7061(2) 0.63221(17) 0.0225(4) Uani 1 1 d . . . . .
H211 H 0.744649 0.668378 0.666791 0.027 Uiso 1 1 calc R U . . .
C212 C 0.64678(19) 0.67238(19) 0.54396(16) 0.0202(4) Uani 1 1 d . . . . .
C213 C 0.4338(2) 0.5561(2) 0.11738(19) 0.0290(4) Uani 1 1 d . . . . .
H21A H 0.362336 0.580191 0.071687 0.043 Uiso 1 1 calc R U . . .
H21B H 0.445583 0.459741 0.152242 0.043 Uiso 1 1 calc R U . . .
H21C H 0.518144 0.582714 0.073254 0.043 Uiso 1 1 calc R U . . .
C214 C 0.2543(2) 1.0090(2) 0.60692(17) 0.0261(4) Uani 1 1 d . . . . .
H21D H 0.284891 1.057444 0.532173 0.039 Uiso 1 1 calc R U . . .
H21E H 0.201781 1.071849 0.643289 0.039 Uiso 1 1 calc R U . . .
H21F H 0.198077 0.943772 0.608466 0.039 Uiso 1 1 calc R U . . .
Cl1 Cl 0.25049(6) 1.14580(6) 0.83501(5) 0.03539(14) Uani 1 1 d . . . . .
Cl2 Cl 0.42731(5) 0.90703(5) 0.93582(5) 0.03285(13) Uani 1 1 d . . . . .
C1 C 0.4189(2) 1.0656(2) 0.83679(19) 0.0304(5) Uani 1 1 d . . . . .
H1A H 0.474782 1.121274 0.852170 0.036 Uiso 1 1 calc R U . . .
H1B H 0.455429 1.054964 0.765275 0.036 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 1.9032(17) . ?
Cu1 N2 1.9220(16) 2_766 ?
Cu1 Cu2 2.6334(4) 2_766 ?
Cu1 Cu2 2.6831(4) . ?
Cu2 N2 1.8945(17) . ?
Cu2 N1 1.9062(17) . ?
O11 C104 1.372(3) . ?
O11 C113 1.424(3) . ?
O12 C109 1.379(2) . ?
O12 C114 1.423(3) . ?
O21 C204 1.376(3) . ?
O21 C213 1.418(3) . ?
O22 C209 1.376(2) . ?
O22 C214 1.421(3) . ?
N1 C101 1.419(3) . ?
N1 C112 1.427(3) . ?
N2 C212 1.420(3) . ?
N2 C201 1.423(3) . ?
C101 C102 1.398(3) . ?
C101 C106 1.402(3) . ?
C102 C103 1.382(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.410(3) . ?
C103 H103 0.9500 . ?
C104 C105 1.391(3) . ?
C105 C106 1.404(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.448(3) . ?
C107 C112 1.397(3) . ?
C107 C108 1.401(3) . ?
C108 C109 1.384(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.407(3) . ?
C110 C111 1.380(3) . ?
C110 H110 0.9500 . ?
C111 C112 1.396(3) . ?
C111 H111 0.9500 . ?
C113 H11A 0.9800 . ?
C113 H11B 0.9800 . ?
C113 H11C 0.9800 . ?
C114 H11D 0.9800 . ?
C114 H11E 0.9800 . ?
C114 H11F 0.9800 . ?
C201 C202 1.390(3) . ?
C201 C206 1.405(3) . ?
C202 C203 1.390(3) . ?
C202 H202 0.9500 . ?
C203 C204 1.400(3) . ?
C203 H203 0.9500 . ?
C204 C205 1.393(3) . ?
C205 C206 1.395(3) . ?
C205 H205 0.9500 . ?
C206 C207 1.444(3) . ?
C207 C212 1.399(3) . ?
C207 C208 1.405(3) . ?
C208 C209 1.389(3) . ?
C208 H208 0.9500 . ?
C209 C210 1.399(3) . ?
C210 C211 1.388(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.397(3) . ?
C211 H211 0.9500 . ?
C213 H21A 0.9800 . ?
C213 H21B 0.9800 . ?
C213 H21C 0.9800 . ?
C214 H21D 0.9800 . ?
C214 H21E 0.9800 . ?
C214 H21F 0.9800 . ?
Cl1 C1 1.774(2) . ?
Cl2 C1 1.776(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?

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 N2 170.33(7) . 2_766 ?
N1 Cu1 Cu2 137.53(5) . 2_766 ?
N2 Cu1 Cu2 45.94(5) 2_766 2_766 ?
N1 Cu1 Cu2 45.27(5) . . ?
N2 Cu1 Cu2 139.02(5) 2_766 . ?
Cu2 Cu1 Cu2 93.151(12) 2_766 . ?
N2 Cu2 N1 174.73(7) . . ?
N2 Cu2 Cu1 46.80(5) . 2_766 ?
N1 Cu2 Cu1 131.23(5) . 2_766 ?
N2 Cu2 Cu1 133.59(5) . . ?
N1 Cu2 Cu1 45.18(5) . . ?
Cu1 Cu2 Cu1 86.849(13) 2_766 . ?
C104 O11 C113 116.91(17) . . ?
C109 O12 C114 116.60(16) . . ?
C204 O21 C213 117.83(17) . . ?
C209 O22 C214 116.69(16) . . ?
C101 N1 C112 104.32(15) . . ?
C101 N1 Cu1 124.16(13) . . ?
C112 N1 Cu1 109.79(12) . . ?
C101 N1 Cu2 117.53(13) . . ?
C112 N1 Cu2 111.00(12) . . ?
Cu1 N1 Cu2 89.55(7) . . ?
C212 N2 C201 104.76(15) . . ?
C212 N2 Cu2 118.49(13) . . ?
C201 N2 Cu2 123.42(13) . . ?
C212 N2 Cu1 113.17(12) . 2_766 ?
C201 N2 Cu1 108.28(12) . 2_766 ?
Cu2 N2 Cu1 87.26(7) . 2_766 ?
C102 C101 C106 120.60(18) . . ?
C102 C101 N1 128.40(18) . . ?
C106 C101 N1 110.98(17) . . ?
C103 C102 C101 118.39(19) . . ?
C103 C102 H102 120.8 . . ?
C101 C102 H102 120.8 . . ?
C102 C103 C104 121.33(19) . . ?
C102 C103 H103 119.3 . . ?
C104 C103 H103 119.3 . . ?
O11 C104 C105 124.1(2) . . ?
O11 C104 C103 115.21(18) . . ?
C105 C104 C103 120.64(19) . . ?
C104 C105 C106 118.01(19) . . ?
C104 C105 H105 121.0 . . ?
C106 C105 H105 121.0 . . ?
C101 C106 C105 121.02(18) . . ?
C101 C106 C107 106.97(17) . . ?
C105 C106 C107 132.00(19) . . ?
C112 C107 C108 120.59(18) . . ?
C112 C107 C106 106.21(17) . . ?
C108 C107 C106 133.19(18) . . ?
C109 C108 C107 117.88(18) . . ?
C109 C108 H108 121.1 . . ?
C107 C108 H108 121.1 . . ?
O12 C109 C108 124.37(19) . . ?
O12 C109 C110 114.25(18) . . ?
C108 C109 C110 121.38(19) . . ?
C111 C110 C109 120.70(19) . . ?
C111 C110 H110 119.7 . . ?
C109 C110 H110 119.7 . . ?
C110 C111 C112 118.22(19) . . ?
C110 C111 H111 120.9 . . ?
C112 C111 H111 120.9 . . ?
C111 C112 C107 121.20(19) . . ?
C111 C112 N1 127.30(18) . . ?
C107 C112 N1 111.51(17) . . ?
O11 C113 H11A 109.5 . . ?
O11 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
O11 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
O12 C114 H11D 109.5 . . ?
O12 C114 H11E 109.5 . . ?
H11D C114 H11E 109.5 . . ?
O12 C114 H11F 109.5 . . ?
H11D C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C202 C201 C206 120.86(19) . . ?
C202 C201 N2 128.50(18) . . ?
C206 C201 N2 110.64(17) . . ?
C203 C202 C201 118.75(19) . . ?
C203 C202 H202 120.6 . . ?
C201 C202 H202 120.6 . . ?
C202 C203 C204 120.4(2) . . ?
C202 C203 H203 119.8 . . ?
C204 C203 H203 119.8 . . ?
O21 C204 C205 114.77(19) . . ?
O21 C204 C203 124.11(19) . . ?
C205 C204 C203 121.12(19) . . ?
C204 C205 C206 118.38(19) . . ?
C204 C205 H205 120.8 . . ?
C206 C205 H205 120.8 . . ?
C205 C206 C201 120.42(19) . . ?
C205 C206 C207 132.84(18) . . ?
C201 C206 C207 106.74(17) . . ?
C212 C207 C208 121.22(19) . . ?
C212 C207 C206 106.76(17) . . ?
C208 C207 C206 132.02(18) . . ?
C209 C208 C207 117.44(18) . . ?
C209 C208 H208 121.3 . . ?
C207 C208 H208 121.3 . . ?
O22 C209 C208 124.08(18) . . ?
O22 C209 C210 114.69(18) . . ?
C208 C209 C210 121.23(18) . . ?
C211 C210 C209 121.39(19) . . ?
C211 C210 H210 119.3 . . ?
C209 C210 H210 119.3 . . ?
C210 C211 C212 117.89(18) . . ?
C210 C211 H211 121.1 . . ?
C212 C211 H211 121.1 . . ?
C211 C212 C207 120.77(18) . . ?
C211 C212 N2 128.22(18) . . ?
C207 C212 N2 111.01(18) . . ?
O21 C213 H21A 109.5 . . ?
O21 C213 H21B 109.5 . . ?
H21A C213 H21B 109.5 . . ?
O21 C213 H21C 109.5 . . ?
H21A C213 H21C 109.5 . . ?
H21B C213 H21C 109.5 . . ?
O22 C214 H21D 109.5 . . ?
O22 C214 H21E 109.5 . . ?
H21D C214 H21E 109.5 . . ?
O22 C214 H21F 109.5 . . ?
H21D C214 H21F 109.5 . . ?
H21E C214 H21F 109.5 . . ?
Cl1 C1 Cl2 110.88(12) . . ?
Cl1 C1 H1A 109.5 . . ?
Cl2 C1 H1A 109.5 . . ?
Cl1 C1 H1B 109.5 . . ?
Cl2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?

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 C212 -114.98(16) 2_766 . . . ?
Cu1 Cu2 N2 C212 -118.62(13) . . . . ?
Cu1 Cu2 N2 C201 110.15(16) 2_766 . . . ?
Cu1 Cu2 N2 C201 106.51(14) . . . . ?
Cu1 Cu2 N2 Cu1 -3.65(10) . . . 2_766 ?
C112 N1 C101 C102 179.48(19) . . . . ?
Cu1 N1 C101 C102 -54.0(3) . . . . ?
Cu2 N1 C101 C102 56.1(2) . . . . ?
C112 N1 C101 C106 0.8(2) . . . . ?
Cu1 N1 C101 C106 127.39(15) . . . . ?
Cu2 N1 C101 C106 -122.54(15) . . . . ?
C106 C101 C102 C103 -0.4(3) . . . . ?
N1 C101 C102 C103 -178.94(19) . . . . ?
C101 C102 C103 C104 0.7(3) . . . . ?
C113 O11 C104 C105 3.2(3) . . . . ?
C113 O11 C104 C103 -177.83(17) . . . . ?
C102 C103 C104 O11 -179.66(18) . . . . ?
C102 C103 C104 C105 -0.7(3) . . . . ?
O11 C104 C105 C106 179.26(18) . . . . ?
C103 C104 C105 C106 0.3(3) . . . . ?
C102 C101 C106 C105 0.1(3) . . . . ?
N1 C101 C106 C105 178.89(16) . . . . ?
C102 C101 C106 C107 -179.71(17) . . . . ?
N1 C101 C106 C107 -0.9(2) . . . . ?
C104 C105 C106 C101 -0.1(3) . . . . ?
C104 C105 C106 C107 179.70(19) . . . . ?
C101 C106 C107 C112 0.7(2) . . . . ?
C105 C106 C107 C112 -179.2(2) . . . . ?
C101 C106 C107 C108 -180.0(2) . . . . ?
C105 C106 C107 C108 0.2(4) . . . . ?
C112 C107 C108 C109 0.8(3) . . . . ?
C106 C107 C108 C109 -178.5(2) . . . . ?
C114 O12 C109 C108 -11.1(3) . . . . ?
C114 O12 C109 C110 168.97(18) . . . . ?
C107 C108 C109 O12 177.85(18) . . . . ?
C107 C108 C109 C110 -2.3(3) . . . . ?
O12 C109 C110 C111 -177.77(18) . . . . ?
C108 C109 C110 C111 2.3(3) . . . . ?
C109 C110 C111 C112 -0.8(3) . . . . ?
C110 C111 C112 C107 -0.6(3) . . . . ?
C110 C111 C112 N1 179.68(18) . . . . ?
C108 C107 C112 C111 0.6(3) . . . . ?
C106 C107 C112 C111 -179.92(18) . . . . ?
C108 C107 C112 N1 -179.62(17) . . . . ?
C106 C107 C112 N1 -0.1(2) . . . . ?
C101 N1 C112 C111 179.34(19) . . . . ?
Cu1 N1 C112 C111 44.3(2) . . . . ?
Cu2 N1 C112 C111 -53.1(2) . . . . ?
C101 N1 C112 C107 -0.4(2) . . . . ?
Cu1 N1 C112 C107 -135.47(14) . . . . ?
Cu2 N1 C112 C107 127.10(14) . . . . ?
C212 N2 C201 C202 -177.4(2) . . . . ?
Cu2 N2 C201 C202 -37.5(3) . . . . ?
Cu1 N2 C201 C202 61.6(2) 2_766 . . . ?
C212 N2 C201 C206 2.7(2) . . . . ?
Cu2 N2 C201 C206 142.59(14) . . . . ?
Cu1 N2 C201 C206 -118.34(15) 2_766 . . . ?
C206 C201 C202 C203 1.1(3) . . . . ?
N2 C201 C202 C203 -178.75(19) . . . . ?
C201 C202 C203 C204 -0.7(3) . . . . ?
C213 O21 C204 C205 176.08(19) . . . . ?
C213 O21 C204 C203 -4.1(3) . . . . ?
C202 C203 C204 O21 -179.9(2) . . . . ?
C202 C203 C204 C205 -0.1(3) . . . . ?
O21 C204 C205 C206 -179.82(18) . . . . ?
C203 C204 C205 C206 0.4(3) . . . . ?
C204 C205 C206 C201 0.1(3) . . . . ?
C204 C205 C206 C207 -179.5(2) . . . . ?
C202 C201 C206 C205 -0.9(3) . . . . ?
N2 C201 C206 C205 179.04(17) . . . . ?
C202 C201 C206 C207 178.81(18) . . . . ?
N2 C201 C206 C207 -1.3(2) . . . . ?
C205 C206 C207 C212 178.9(2) . . . . ?
C201 C206 C207 C212 -0.7(2) . . . . ?
C205 C206 C207 C208 -0.7(4) . . . . ?
C201 C206 C207 C208 179.7(2) . . . . ?
C212 C207 C208 C209 -1.6(3) . . . . ?
C206 C207 C208 C209 177.99(19) . . . . ?
C214 O22 C209 C208 -4.4(3) . . . . ?
C214 O22 C209 C210 175.77(18) . . . . ?
C207 C208 C209 O22 179.79(18) . . . . ?
C207 C208 C209 C210 -0.4(3) . . . . ?
O22 C209 C210 C211 -178.89(18) . . . . ?
C208 C209 C210 C211 1.3(3) . . . . ?
C209 C210 C211 C212 -0.2(3) . . . . ?
C210 C211 C212 C207 -1.8(3) . . . . ?
C210 C211 C212 N2 178.91(19) . . . . ?
C208 C207 C212 C211 2.7(3) . . . . ?
C206 C207 C212 C211 -176.95(18) . . . . ?
C208 C207 C212 N2 -177.87(17) . . . . ?
C206 C207 C212 N2 2.5(2) . . . . ?
C201 N2 C212 C211 176.19(19) . . . . ?
Cu2 N2 C212 C211 33.9(3) . . . . ?
Cu1 N2 C212 C211 -66.1(2) 2_766 . . . ?
C201 N2 C212 C207 -3.2(2) . . . . ?
Cu2 N2 C212 C207 -145.46(14) . . . . ?
Cu1 N2 C212 C207 114.57(15) 2_766 . . . ?

_refine_diff_density_max         0.429
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.071

####################################################################### 
# 
# 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_rjk1461_auto
_database_code_depnum_ccdc_archive 'CCDC 2295161'
loop_
_audit_author_name
_audit_author_address
'Serhii Vasylevskyi'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-09-14 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2016/6
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 Cu N5'
_chemical_formula_sum            'C42 H44 Cu N5'
_chemical_formula_weight         682.36
_chemical_melting_point          ?
_chemical_oxdiff_formula         C42H44Cu1N5
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   18.82101(12)
_cell_length_b                   16.82525(12)
_cell_length_c                   21.49677(17)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6807.34(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    16863
_cell_measurement_temperature    100
_cell_measurement_theta_max      79.4130
_cell_measurement_theta_min      3.3310
_shelx_estimated_absorpt_T_max   0.902
_shelx_estimated_absorpt_T_min   0.763
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74292
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.088
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            29274
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.741
_diffrn_reflns_theta_min         4.080
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     95.00 126.00   0.50    5.00    --   49.80  38.00-180.00   62
  2  ω    -40.00  42.00   0.50    5.00    --   49.80 -38.00 120.00  164
  3  ω     61.00 137.00   0.50    5.00    --   49.80  57.00-120.00  152
  4  ω     25.00  57.00   0.50    5.00    --   49.80  57.00-120.00   64
  5  ω     30.00  55.00   0.50    5.00    --   49.80  38.00-180.00   50
  6  ω     49.00 138.00   0.50   15.00    --  110.20 -61.00-180.00  178
  7  ω     78.00 104.00   0.50   15.00    --  110.20 -61.00  90.00   52
  8  ω     21.00  79.00   0.50   15.00    --  110.20 -61.00 150.00  116
  9  ω    121.00 197.00   0.50   15.00    --  110.20  45.00 -30.00  152
 10  ω     43.00  68.00   0.50   15.00    --  110.20 -61.00  60.00   50
 11  ω     28.00 138.00   0.50   15.00    --  110.20 -30.00 -90.00  220
 12  ω    102.00 128.00   0.50   15.00    --  110.20 -77.00 -30.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0399467000
_diffrn_orient_matrix_UB_12      0.0516866000
_diffrn_orient_matrix_UB_13      -0.0476082000
_diffrn_orient_matrix_UB_21      -0.0062349000
_diffrn_orient_matrix_UB_22      -0.0670382000
_diffrn_orient_matrix_UB_23      -0.0485184000
_diffrn_orient_matrix_UB_31      -0.0712268000
_diffrn_orient_matrix_UB_32      0.0348873000
_diffrn_orient_matrix_UB_33      -0.0225816000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6492
_reflns_number_total             7262
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.056
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0540P)²+4.4808P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1072
_refine_ls_wR_factor_ref         0.1112
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C31(H31A,H31B), C36(H36A,H36B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C27(H27), C28(H28), C29(H29), C38(H38), C39(H39),
  C40(H40)
2.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C33(H33A,H33B,
 H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30400(2) 0.77560(2) 0.77775(2) 0.02364(9) Uani 1 1 d . . . . .
N1 N 0.23413(7) 0.75652(9) 0.71383(7) 0.0226(3) Uani 1 1 d . . . . .
N2 N 0.24848(7) 0.85313(8) 0.86172(7) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.38977(7) 0.83891(8) 0.81157(7) 0.0233(3) Uani 1 1 d . . . . .
N4 N 0.32858(7) 0.70824(8) 0.85806(7) 0.0230(3) Uani 1 1 d . . . . .
N5 N 0.41098(7) 0.69329(9) 0.74259(7) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.19154(8) 0.69049(10) 0.70926(8) 0.0215(3) Uani 1 1 d . . . . .
C2 C 0.17942(9) 0.63380(10) 0.75696(8) 0.0249(3) Uani 1 1 d . . . . .
H2 H 0.199657 0.640683 0.797086 0.030 Uiso 1 1 calc R U . . .
C3 C 0.13815(9) 0.56926(10) 0.74408(8) 0.0264(3) Uani 1 1 d . . . . .
H3 H 0.127068 0.533038 0.776566 0.032 Uiso 1 1 calc R U . . .
C4 C 0.11119(8) 0.55467(10) 0.68315(8) 0.0237(3) Uani 1 1 d . . . . .
C5 C 0.07476(9) 0.48309(10) 0.66908(9) 0.0277(4) Uani 1 1 d . . . . .
H5 H 0.062465 0.447939 0.701946 0.033 Uiso 1 1 calc R U . . .
C6 C 0.05690(9) 0.46346(10) 0.60943(9) 0.0297(4) Uani 1 1 d . . . . .
H6 H 0.031536 0.415780 0.601219 0.036 Uiso 1 1 calc R U . . .
C7 C 0.07623(9) 0.51412(10) 0.56024(9) 0.0278(4) Uani 1 1 d . . . . .
H7 H 0.066795 0.499000 0.518472 0.033 Uiso 1 1 calc R U . . .
C8 C 0.10894(8) 0.58587(10) 0.57267(8) 0.0235(3) Uani 1 1 d . . . . .
H8 H 0.121085 0.619828 0.539001 0.028 Uiso 1 1 calc R U . . .
C9 C 0.12483(8) 0.61020(9) 0.63393(8) 0.0215(3) Uani 1 1 d . . . . .
C10 C 0.15962(8) 0.68350(9) 0.64973(8) 0.0204(3) Uani 1 1 d . . . . .
C11 C 0.18062(8) 0.75428(10) 0.61683(8) 0.0201(3) Uani 1 1 d . . . . .
C12 C 0.16004(8) 0.79350(9) 0.56025(8) 0.0209(3) Uani 1 1 d . . . . .
C13 C 0.10062(9) 0.77190(10) 0.52332(8) 0.0242(3) Uani 1 1 d . . . . .
H13 H 0.072226 0.727933 0.535615 0.029 Uiso 1 1 calc R U . . .
C14 C 0.08310(10) 0.81291(11) 0.47026(8) 0.0287(4) Uani 1 1 d . . . . .
H14 H 0.042738 0.797336 0.446687 0.034 Uiso 1 1 calc R U . . .
C15 C 0.12446(11) 0.87778(11) 0.45059(9) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.114082 0.903971 0.412510 0.039 Uiso 1 1 calc R U . . .
C16 C 0.17990(10) 0.90280(11) 0.48694(9) 0.0308(4) Uani 1 1 d . . . . .
H16 H 0.207187 0.947305 0.473957 0.037 Uiso 1 1 calc R U . . .
C17 C 0.19753(9) 0.86430(10) 0.54305(8) 0.0247(3) Uani 1 1 d . . . . .
C18 C 0.25016(9) 0.89735(10) 0.58361(8) 0.0272(4) Uani 1 1 d . . . . .
H18 H 0.276377 0.942636 0.570573 0.033 Uiso 1 1 calc R U . . .
C19 C 0.26326(8) 0.86512(10) 0.64036(8) 0.0246(3) Uani 1 1 d . . . . .
H19 H 0.295796 0.889744 0.668112 0.030 Uiso 1 1 calc R U . . .
C20 C 0.22755(8) 0.79393(10) 0.65770(8) 0.0213(3) Uani 1 1 d . . . . .
C21 C 0.12120(9) 0.82750(11) 0.83742(10) 0.0336(4) Uani 1 1 d . . . . .
H21A H 0.139524 0.787081 0.808782 0.050 Uiso 1 1 calc R U . . .
H21B H 0.078409 0.851730 0.819677 0.050 Uiso 1 1 calc R U . . .
H21C H 0.109473 0.802641 0.877350 0.050 Uiso 1 1 calc R U . . .
C22 C 0.18384(10) 0.93708(12) 0.78653(9) 0.0334(4) Uani 1 1 d . . . . .
H22A H 0.215244 0.982947 0.792329 0.050 Uiso 1 1 calc R U . . .
H22B H 0.136692 0.955477 0.773622 0.050 Uiso 1 1 calc R U . . .
H22C H 0.203587 0.902142 0.754407 0.050 Uiso 1 1 calc R U . . .
C23 C 0.15317(10) 0.94753(12) 0.89960(10) 0.0363(4) Uani 1 1 d . . . . .
H23A H 0.152640 0.918706 0.939211 0.054 Uiso 1 1 calc R U . . .
H23B H 0.105274 0.967049 0.890316 0.054 Uiso 1 1 calc R U . . .
H23C H 0.185979 0.992602 0.902538 0.054 Uiso 1 1 calc R U . . .
C24 C 0.17765(9) 0.89150(10) 0.84749(8) 0.0262(3) Uani 1 1 d . . . . .
C25 C 0.30319(9) 0.91253(12) 0.87476(10) 0.0336(4) Uani 1 1 d . . . . .
H25A H 0.300564 0.926716 0.919398 0.040 Uiso 1 1 calc R U . . .
H25B H 0.292170 0.961056 0.850570 0.040 Uiso 1 1 calc R U . . .
C26 C 0.37887(9) 0.88757(10) 0.86006(8) 0.0252(3) Uani 1 1 d . . . . .
C27 C 0.43425(10) 0.91625(11) 0.89625(10) 0.0322(4) Uani 1 1 d . . . . .
H27 H 0.424862 0.951096 0.930037 0.039 Uiso 1 1 calc R U . . .
C28 C 0.50320(10) 0.89375(11) 0.88277(10) 0.0333(4) Uani 1 1 d . . . . .
H28 H 0.542044 0.914986 0.905577 0.040 Uiso 1 1 calc R U . . .
C29 C 0.51428(9) 0.83987(11) 0.83554(10) 0.0305(4) Uani 1 1 d . . . . .
H29 H 0.560898 0.821841 0.826145 0.037 Uiso 1 1 calc R U . . .
C30 C 0.45633(9) 0.81222(10) 0.80182(9) 0.0272(4) Uani 1 1 d . . . . .
C31 C 0.46871(11) 0.75013(17) 0.75260(13) 0.0502(6) Uani 1 1 d . . . . .
H31A H 0.478280 0.777586 0.712736 0.060 Uiso 1 1 calc R U . . .
H31B H 0.512056 0.720002 0.763745 0.060 Uiso 1 1 calc R U . . .
C32 C 0.41450(9) 0.65626(10) 0.67903(8) 0.0267(3) Uani 1 1 d . . . . .
C33 C 0.40867(11) 0.72161(13) 0.62965(10) 0.0380(5) Uani 1 1 d . . . . .
H33A H 0.366208 0.753744 0.637615 0.057 Uiso 1 1 calc R U . . .
H33B H 0.405146 0.697304 0.588336 0.057 Uiso 1 1 calc R U . . .
H33C H 0.450927 0.755564 0.631420 0.057 Uiso 1 1 calc R U . . .
C34 C 0.35130(10) 0.60055(12) 0.66885(10) 0.0365(4) Uani 1 1 d . . . . .
H34A H 0.356635 0.553405 0.695209 0.055 Uiso 1 1 calc R U . . .
H34B H 0.349578 0.584351 0.625086 0.055 Uiso 1 1 calc R U . . .
H34C H 0.307194 0.628219 0.679732 0.055 Uiso 1 1 calc R U . . .
C35 C 0.48356(9) 0.60938(11) 0.66861(9) 0.0316(4) Uani 1 1 d . . . . .
H35A H 0.524394 0.644826 0.674128 0.047 Uiso 1 1 calc R U . . .
H35B H 0.483959 0.587642 0.626320 0.047 Uiso 1 1 calc R U . . .
H35C H 0.486360 0.565784 0.698742 0.047 Uiso 1 1 calc R U . . .
C36 C 0.41072(14) 0.63404(14) 0.79261(10) 0.0473(6) Uani 1 1 d . . . . .
H36A H 0.459170 0.611649 0.796373 0.057 Uiso 1 1 calc R U . . .
H36B H 0.378598 0.590119 0.780433 0.057 Uiso 1 1 calc R U . . .
C37 C 0.38802(9) 0.66420(10) 0.85559(8) 0.0265(3) Uani 1 1 d . . . . .
C38 C 0.42693(9) 0.64655(11) 0.90837(9) 0.0294(4) Uani 1 1 d . . . . .
H38 H 0.468846 0.615312 0.905496 0.035 Uiso 1 1 calc R U . . .
C39 C 0.40424(10) 0.67478(11) 0.96526(9) 0.0317(4) Uani 1 1 d . . . . .
H39 H 0.429333 0.661726 1.002223 0.038 Uiso 1 1 calc R U . . .
C40 C 0.34437(11) 0.72240(11) 0.96764(9) 0.0314(4) Uani 1 1 d . . . . .
H40 H 0.328039 0.743216 1.006154 0.038 Uiso 1 1 calc R U . . .
C41 C 0.30874(9) 0.73913(11) 0.91295(8) 0.0246(3) Uani 1 1 d . . . . .
C42 C 0.24479(11) 0.79325(13) 0.91195(9) 0.0343(4) Uani 1 1 d . . . . .
H42A H 0.201379 0.760782 0.906406 0.041 Uiso 1 1 calc R U . . .
H42B H 0.241056 0.820839 0.952496 0.041 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 1.9288(14) . ?
Cu1 N2 2.4600(14) . ?
Cu1 N3 2.0661(14) . ?
Cu1 N4 2.1163(14) . ?
N1 C1 1.373(2) . ?
N1 C20 1.367(2) . ?
N2 C24 1.513(2) . ?
N2 C25 1.462(2) . ?
N2 C42 1.478(2) . ?
N3 C26 1.341(2) . ?
N3 C30 1.347(2) . ?
N4 C37 1.343(2) . ?
N4 C41 1.342(2) . ?
N5 C31 1.463(2) . ?
N5 C32 1.503(2) . ?
N5 C36 1.466(3) . ?
C1 C2 1.419(2) . ?
C1 C10 1.419(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.364(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.426(3) . ?
C4 C5 1.419(2) . ?
C4 C9 1.435(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.366(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.411(2) . ?
C9 C10 1.437(2) . ?
C10 C11 1.440(2) . ?
C11 C12 1.437(2) . ?
C11 C20 1.413(2) . ?
C12 C13 1.419(2) . ?
C12 C17 1.433(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.373(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.406(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.370(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(2) . ?
C17 C18 1.432(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.358(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.423(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C24 1.528(2) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C24 1.523(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C24 1.535(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.518(2) . ?
C26 C27 1.387(2) . ?
C27 H27 0.9500 . ?
C27 C28 1.382(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.390(2) . ?
C30 C31 1.505(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.532(3) . ?
C32 C34 1.530(3) . ?
C32 C35 1.537(2) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.508(3) . ?
C37 C38 1.383(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.380(3) . ?
C39 H39 0.9500 . ?
C39 C40 1.384(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.382(2) . ?
C41 C42 1.509(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?

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 N2 108.75(5) . . ?
N1 Cu1 N3 150.36(6) . . ?
N1 Cu1 N4 129.87(6) . . ?
N3 Cu1 N2 78.48(5) . . ?
N3 Cu1 N4 79.53(5) . . ?
N4 Cu1 N2 77.19(5) . . ?
C1 N1 Cu1 125.70(11) . . ?
C20 N1 Cu1 127.89(11) . . ?
C20 N1 C1 104.86(13) . . ?
C24 N2 Cu1 116.89(10) . . ?
C25 N2 Cu1 101.77(10) . . ?
C25 N2 C24 111.58(13) . . ?
C25 N2 C42 111.03(15) . . ?
C42 N2 Cu1 101.22(10) . . ?
C42 N2 C24 113.40(13) . . ?
C26 N3 Cu1 117.95(11) . . ?
C26 N3 C30 117.82(15) . . ?
C30 N3 Cu1 119.99(12) . . ?
C37 N4 Cu1 116.44(12) . . ?
C37 N4 C41 118.69(15) . . ?
C41 N4 Cu1 116.67(11) . . ?
C31 N5 C32 111.82(15) . . ?
C31 N5 C36 109.8(2) . . ?
C36 N5 C32 112.64(15) . . ?
N1 C1 C2 125.86(15) . . ?
N1 C1 C10 112.26(14) . . ?
C2 C1 C10 121.88(15) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 C1 118.70(16) . . ?
C3 C2 H2 120.7 . . ?
C2 C3 H3 119.1 . . ?
C2 C3 C4 121.75(16) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 C9 120.12(15) . . ?
C5 C4 C3 120.93(16) . . ?
C5 C4 C9 118.82(16) . . ?
C4 C5 H5 119.2 . . ?
C6 C5 C4 121.63(17) . . ?
C6 C5 H5 119.2 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.71(16) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 119.98(17) . . ?
C8 C7 H7 120.0 . . ?
C7 C8 H8 119.0 . . ?
C7 C8 C9 121.91(16) . . ?
C9 C8 H8 119.0 . . ?
C4 C9 C10 117.78(15) . . ?
C8 C9 C4 117.48(15) . . ?
C8 C9 C10 124.48(15) . . ?
C1 C10 C9 118.51(15) . . ?
C1 C10 C11 104.96(14) . . ?
C9 C10 C11 135.94(15) . . ?
C12 C11 C10 136.16(15) . . ?
C20 C11 C10 104.86(14) . . ?
C20 C11 C12 118.55(14) . . ?
C13 C12 C11 124.64(15) . . ?
C13 C12 C17 117.18(15) . . ?
C17 C12 C11 117.87(14) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 C12 121.68(16) . . ?
C14 C13 H13 119.2 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.47(16) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.4 . . ?
C16 C15 C14 119.26(17) . . ?
C16 C15 H15 120.4 . . ?
C15 C16 H16 119.1 . . ?
C15 C16 C17 121.77(17) . . ?
C17 C16 H16 119.1 . . ?
C16 C17 C12 119.15(16) . . ?
C16 C17 C18 120.38(16) . . ?
C18 C17 C12 120.42(15) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.17(16) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.5 . . ?
C18 C19 C20 119.07(15) . . ?
C20 C19 H19 120.5 . . ?
N1 C20 C11 112.84(14) . . ?
N1 C20 C19 125.18(15) . . ?
C11 C20 C19 121.98(15) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C21 H21A 109.5 . . ?
C24 C21 H21B 109.5 . . ?
C24 C21 H21C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C22 H22A 109.5 . . ?
C24 C22 H22B 109.5 . . ?
C24 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
N2 C24 C21 109.92(14) . . ?
N2 C24 C22 108.75(14) . . ?
N2 C24 C23 112.27(14) . . ?
C21 C24 C23 109.12(15) . . ?
C22 C24 C21 106.64(16) . . ?
C22 C24 C23 109.98(15) . . ?
N2 C25 H25A 108.4 . . ?
N2 C25 H25B 108.4 . . ?
N2 C25 C26 115.57(15) . . ?
H25A C25 H25B 107.4 . . ?
C26 C25 H25A 108.4 . . ?
C26 C25 H25B 108.4 . . ?
N3 C26 C25 118.31(15) . . ?
N3 C26 C27 122.22(16) . . ?
C27 C26 C25 119.46(16) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.51(18) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 120.8 . . ?
C29 C28 C27 118.49(16) . . ?
C29 C28 H28 120.8 . . ?
C28 C29 H29 120.5 . . ?
C28 C29 C30 119.08(16) . . ?
C30 C29 H29 120.5 . . ?
N3 C30 C29 122.48(17) . . ?
N3 C30 C31 118.99(16) . . ?
C29 C30 C31 118.53(16) . . ?
N5 C31 C30 116.24(16) . . ?
N5 C31 H31A 108.2 . . ?
N5 C31 H31B 108.2 . . ?
C30 C31 H31A 108.2 . . ?
C30 C31 H31B 108.2 . . ?
H31A C31 H31B 107.4 . . ?
N5 C32 C33 109.22(15) . . ?
N5 C32 C34 110.46(14) . . ?
N5 C32 C35 112.50(14) . . ?
C33 C32 C35 109.14(15) . . ?
C34 C32 C33 106.54(16) . . ?
C34 C32 C35 108.80(15) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N5 C36 H36A 108.4 . . ?
N5 C36 H36B 108.4 . . ?
N5 C36 C37 115.51(16) . . ?
H36A C36 H36B 107.5 . . ?
C37 C36 H36A 108.4 . . ?
C37 C36 H36B 108.4 . . ?
N4 C37 C36 117.21(16) . . ?
N4 C37 C38 121.82(17) . . ?
C38 C37 C36 120.97(17) . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.31(17) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 120.5 . . ?
C38 C39 C40 118.96(17) . . ?
C40 C39 H39 120.5 . . ?
C39 C40 H40 120.6 . . ?
C41 C40 C39 118.78(18) . . ?
C41 C40 H40 120.6 . . ?
N4 C41 C40 122.27(16) . . ?
N4 C41 C42 116.29(15) . . ?
C40 C41 C42 121.44(16) . . ?
N2 C42 C41 112.58(14) . . ?
N2 C42 H42A 109.1 . . ?
N2 C42 H42B 109.1 . . ?
C41 C42 H42A 109.1 . . ?
C41 C42 H42B 109.1 . . ?
H42A C42 H42B 107.8 . . ?

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 N1 C1 C2 15.2(2) . . . . ?
Cu1 N1 C1 C10 -164.47(11) . . . . ?
Cu1 N1 C20 C11 167.18(11) . . . . ?
Cu1 N1 C20 C19 -12.7(2) . . . . ?
Cu1 N2 C24 C21 66.35(16) . . . . ?
Cu1 N2 C24 C22 -50.05(16) . . . . ?
Cu1 N2 C24 C23 -171.99(12) . . . . ?
Cu1 N2 C25 C26 -27.11(18) . . . . ?
Cu1 N2 C42 C41 37.05(17) . . . . ?
Cu1 N3 C26 C25 -18.1(2) . . . . ?
Cu1 N3 C26 C27 162.77(14) . . . . ?
Cu1 N3 C30 C29 -163.57(14) . . . . ?
Cu1 N3 C30 C31 16.4(2) . . . . ?
Cu1 N4 C37 C36 -29.4(2) . . . . ?
Cu1 N4 C37 C38 150.99(14) . . . . ?
Cu1 N4 C41 C40 -152.33(14) . . . . ?
Cu1 N4 C41 C42 27.9(2) . . . . ?
N1 C1 C2 C3 -176.93(16) . . . . ?
N1 C1 C10 C9 168.25(14) . . . . ?
N1 C1 C10 C11 -4.31(18) . . . . ?
N2 C25 C26 N3 33.4(2) . . . . ?
N2 C25 C26 C27 -147.47(17) . . . . ?
N3 C26 C27 C28 -0.7(3) . . . . ?
N3 C30 C31 N5 -32.2(3) . . . . ?
N4 C37 C38 C39 0.0(3) . . . . ?
N4 C41 C42 N2 -47.3(2) . . . . ?
N5 C36 C37 N4 47.7(3) . . . . ?
N5 C36 C37 C38 -132.66(19) . . . . ?
C1 N1 C20 C11 0.90(18) . . . . ?
C1 N1 C20 C19 -178.98(15) . . . . ?
C1 C2 C3 C4 4.4(2) . . . . ?
C1 C10 C11 C12 -167.55(18) . . . . ?
C1 C10 C11 C20 4.48(16) . . . . ?
C2 C1 C10 C9 -11.4(2) . . . . ?
C2 C1 C10 C11 176.03(15) . . . . ?
C2 C3 C4 C5 173.26(16) . . . . ?
C2 C3 C4 C9 -2.5(2) . . . . ?
C3 C4 C5 C6 -171.20(16) . . . . ?
C3 C4 C9 C8 168.15(15) . . . . ?
C3 C4 C9 C10 -6.3(2) . . . . ?
C4 C5 C6 C7 1.4(3) . . . . ?
C4 C9 C10 C1 12.8(2) . . . . ?
C4 C9 C10 C11 -177.54(16) . . . . ?
C5 C4 C9 C8 -7.7(2) . . . . ?
C5 C4 C9 C10 177.88(14) . . . . ?
C5 C6 C7 C8 -4.3(2) . . . . ?
C6 C7 C8 C9 0.9(2) . . . . ?
C7 C8 C9 C4 5.1(2) . . . . ?
C7 C8 C9 C10 179.09(15) . . . . ?
C8 C9 C10 C1 -161.14(15) . . . . ?
C8 C9 C10 C11 8.5(3) . . . . ?
C9 C4 C5 C6 4.6(2) . . . . ?
C9 C10 C11 C12 21.9(3) . . . . ?
C9 C10 C11 C20 -166.10(17) . . . . ?
C10 C1 C2 C3 2.7(2) . . . . ?
C10 C11 C12 C13 8.6(3) . . . . ?
C10 C11 C12 C17 -178.10(17) . . . . ?
C10 C11 C20 N1 -3.49(18) . . . . ?
C10 C11 C20 C19 176.39(14) . . . . ?
C11 C12 C13 C14 178.76(16) . . . . ?
C11 C12 C17 C16 178.21(16) . . . . ?
C11 C12 C17 C18 -4.4(2) . . . . ?
C12 C11 C20 N1 170.24(14) . . . . ?
C12 C11 C20 C19 -9.9(2) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C12 C17 C18 C19 -3.4(3) . . . . ?
C13 C12 C17 C16 -8.0(2) . . . . ?
C13 C12 C17 C18 169.44(16) . . . . ?
C13 C14 C15 C16 -4.0(3) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C12 4.8(3) . . . . ?
C15 C16 C17 C18 -172.56(18) . . . . ?
C16 C17 C18 C19 173.97(17) . . . . ?
C17 C12 C13 C14 5.4(2) . . . . ?
C17 C18 C19 C20 4.6(3) . . . . ?
C18 C19 C20 N1 -177.99(16) . . . . ?
C18 C19 C20 C11 2.1(2) . . . . ?
C20 N1 C1 C2 -178.15(15) . . . . ?
C20 N1 C1 C10 2.21(18) . . . . ?
C20 C11 C12 C13 -162.64(15) . . . . ?
C20 C11 C12 C17 10.7(2) . . . . ?
C24 N2 C25 C26 -152.51(16) . . . . ?
C24 N2 C42 C41 163.08(15) . . . . ?
C25 N2 C24 C21 -177.13(16) . . . . ?
C25 N2 C24 C22 66.48(19) . . . . ?
C25 N2 C24 C23 -55.5(2) . . . . ?
C25 N2 C42 C41 -70.4(2) . . . . ?
C25 C26 C27 C28 -179.80(18) . . . . ?
C26 N3 C30 C29 -7.2(3) . . . . ?
C26 N3 C30 C31 172.84(19) . . . . ?
C26 C27 C28 C29 -3.4(3) . . . . ?
C27 C28 C29 C30 2.2(3) . . . . ?
C28 C29 C30 N3 3.2(3) . . . . ?
C28 C29 C30 C31 -176.8(2) . . . . ?
C29 C30 C31 N5 147.8(2) . . . . ?
C30 N3 C26 C25 -174.98(16) . . . . ?
C30 N3 C26 C27 5.9(2) . . . . ?
C31 N5 C32 C33 -60.2(2) . . . . ?
C31 N5 C32 C34 -177.02(18) . . . . ?
C31 N5 C32 C35 61.2(2) . . . . ?
C31 N5 C36 C37 70.2(2) . . . . ?
C32 N5 C31 C30 157.49(19) . . . . ?
C32 N5 C36 C37 -164.46(17) . . . . ?
C36 N5 C31 C30 -76.7(3) . . . . ?
C36 N5 C32 C33 175.61(17) . . . . ?
C36 N5 C32 C34 58.7(2) . . . . ?
C36 N5 C32 C35 -63.0(2) . . . . ?
C36 C37 C38 C39 -179.58(19) . . . . ?
C37 N4 C41 C40 -4.9(3) . . . . ?
C37 N4 C41 C42 175.40(16) . . . . ?
C37 C38 C39 C40 -2.2(3) . . . . ?
C38 C39 C40 C41 0.9(3) . . . . ?
C39 C40 C41 N4 2.7(3) . . . . ?
C39 C40 C41 C42 -177.58(17) . . . . ?
C40 C41 C42 N2 132.96(18) . . . . ?
C41 N4 C37 C36 -176.90(18) . . . . ?
C41 N4 C37 C38 3.5(3) . . . . ?
C42 N2 C24 C21 -50.9(2) . . . . ?
C42 N2 C24 C22 -167.25(16) . . . . ?
C42 N2 C24 C23 70.81(19) . . . . ?
C42 N2 C25 C26 79.9(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.844
_oxdiff_exptl_absorpt_empirical_full_min 0.731
####################################################################### 
# 
# 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_jk1161
_database_code_depnum_ccdc_archive 'CCDC 2281133'
loop_
_audit_author_name
_audit_author_address
'Robert R. Fayzullin'
;Arbuzov Institute of Organic and Physical Chemistry, FRC Kazan Scientific Center, RAS
Russia
;
_audit_update_record             
;
2023-07-12 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C34 H42 Cu N5'
_chemical_formula_sum            'C34 H42 Cu N5'
_exptl_crystal_recrystallization_method 'THF/diethyl ether'
_chemical_melting_point          ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_diffrn_ambient_temperature      100(2)
_chemical_formula_weight         584.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_chemical_absolute_configuration .

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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                   15.10177(5)
_cell_length_b                   19.65119(7)
_cell_length_c                   20.19471(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5993.14(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    69618
_cell_measurement_theta_min      4.2660
_cell_measurement_theta_max      79.6150
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_F_000             2480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.074
_exptl_absorpt_coefficient_mu    1.257
_shelx_estimated_absorpt_T_min   0.805
_shelx_estimated_absorpt_T_max   0.913
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.580
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.66a (Rigaku Oxford Diffraction, 2022).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            93569
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.292
_diffrn_reflns_theta_max         80.074
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             6463
_reflns_number_gt                6281
_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       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.66a (Rigaku OD, 2022)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_computing_publication_material  
;
WinGX (Farrugia, 2012); ORTEP-3 (Farrugia, 2012);
PLATON (Spek, 2009); Olex2 (Dolomanov et al., 2009)
;
_refine_special_details          
;
Refinement of F² against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0441P)²+3.7040P] 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         6463
_refine_ls_number_parameters     367
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0902
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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 0.23663(2) 0.43715(2) 0.48704(2) 0.01626(7) Uani 1 1 d . . . . .
N1 N 0.36256(7) 0.45991(5) 0.44349(6) 0.0165(2) Uani 1 1 d . . . . .
N2 N 0.26334(7) 0.34449(6) 0.44113(6) 0.0163(2) Uani 1 1 d . . . . .
N3 N 0.19378(7) 0.46462(5) 0.38365(6) 0.0162(2) Uani 1 1 d . . . . .
N4 N 0.43933(7) 0.33311(6) 0.54335(6) 0.0182(2) Uani 1 1 d . . . . .
N5 N 0.19540(7) 0.45929(6) 0.57529(6) 0.0170(2) Uani 1 1 d . . . . .
C11 C 0.26976(9) 0.50215(8) 0.35469(7) 0.0226(3) Uani 1 1 d . . . . .
H11A H 0.264862 0.550883 0.366554 0.027 Uiso 1 1 calc R U . . .
H11B H 0.267211 0.498589 0.305828 0.027 Uiso 1 1 calc R U . . .
C12 C 0.35797(9) 0.47517(7) 0.37859(7) 0.0180(3) Uani 1 1 d . . . . .
C13 C 0.42935(9) 0.46664(7) 0.33635(7) 0.0222(3) Uani 1 1 d . . . . .
H13 H 0.425219 0.479586 0.291129 0.027 Uiso 1 1 calc R U . . .
C14 C 0.50734(10) 0.43872(8) 0.36130(8) 0.0254(3) Uani 1 1 d . . . . .
H14 H 0.557770 0.433225 0.333691 0.030 Uiso 1 1 calc R U . . .
C15 C 0.50987(9) 0.41920(7) 0.42700(8) 0.0225(3) Uani 1 1 d . . . . .
H15 H 0.561313 0.398155 0.444712 0.027 Uiso 1 1 calc R U . . .
C16 C 0.43641(9) 0.43066(6) 0.46692(7) 0.0171(3) Uani 1 1 d . . . . .
C17 C 0.43667(9) 0.40803(6) 0.53849(7) 0.0179(3) Uani 1 1 d . . . . .
H17A H 0.488859 0.427519 0.561308 0.022 Uiso 1 1 calc R U . . .
H17B H 0.382799 0.425258 0.560842 0.022 Uiso 1 1 calc R U . . .
C21 C 0.18385(9) 0.39830(7) 0.34965(7) 0.0206(3) Uani 1 1 d . . . . .
H21A H 0.195661 0.404712 0.301838 0.025 Uiso 1 1 calc R U . . .
H21B H 0.121793 0.382805 0.354368 0.025 Uiso 1 1 calc R U . . .
C22 C 0.24480(9) 0.34329(7) 0.37586(7) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.27865(10) 0.29377(7) 0.33398(7) 0.0211(3) Uani 1 1 d . . . . .
H23 H 0.262940 0.293128 0.288429 0.025 Uiso 1 1 calc R U . . .
C24 C 0.33590(10) 0.24513(7) 0.35966(8) 0.0252(3) Uani 1 1 d . . . . .
H24 H 0.359389 0.210325 0.332141 0.030 Uiso 1 1 calc R U . . .
C25 C 0.35807(10) 0.24830(7) 0.42602(8) 0.0228(3) Uani 1 1 d . . . . .
H25 H 0.398174 0.216207 0.444399 0.027 Uiso 1 1 calc R U . . .
C26 C 0.32130(9) 0.29877(6) 0.46566(7) 0.0172(3) Uani 1 1 d . . . . .
C27 C 0.34858(9) 0.30519(7) 0.53744(7) 0.0186(3) Uani 1 1 d . . . . .
H27A H 0.306530 0.335479 0.560800 0.022 Uiso 1 1 calc R U . . .
H27B H 0.346147 0.259881 0.558789 0.022 Uiso 1 1 calc R U . . .
C31 C 0.10871(9) 0.50573(7) 0.38278(7) 0.0186(3) Uani 1 1 d . . . . .
C32 C 0.08134(10) 0.52614(9) 0.31237(8) 0.0291(3) Uani 1 1 d . . . . .
H32A H 0.128028 0.554062 0.292436 0.044 Uiso 1 1 calc R U . . .
H32B H 0.026120 0.552272 0.314095 0.044 Uiso 1 1 calc R U . . .
H32C H 0.072385 0.485111 0.285604 0.044 Uiso 1 1 calc R U . . .
C33 C 0.12090(10) 0.56940(7) 0.42543(9) 0.0271(3) Uani 1 1 d . . . . .
H33A H 0.140027 0.556070 0.469946 0.041 Uiso 1 1 calc R U . . .
H33B H 0.064623 0.594053 0.428304 0.041 Uiso 1 1 calc R U . . .
H33C H 0.165854 0.598847 0.405339 0.041 Uiso 1 1 calc R U . . .
C34 C 0.03489(9) 0.46454(7) 0.41588(8) 0.0239(3) Uani 1 1 d . . . . .
H34A H 0.016998 0.427200 0.386622 0.036 Uiso 1 1 calc R U . . .
H34B H -0.016064 0.494179 0.424313 0.036 Uiso 1 1 calc R U . . .
H34C H 0.056488 0.445873 0.457879 0.036 Uiso 1 1 calc R U . . .
C41 C 0.48978(9) 0.30790(7) 0.60228(8) 0.0227(3) Uani 1 1 d . . . . .
C42 C 0.58572(10) 0.33370(9) 0.59724(9) 0.0327(4) Uani 1 1 d . . . . .
H42A H 0.608691 0.324507 0.552744 0.049 Uiso 1 1 calc R U . . .
H42B H 0.622456 0.310221 0.630078 0.049 Uiso 1 1 calc R U . . .
H42C H 0.587126 0.382792 0.605687 0.049 Uiso 1 1 calc R U . . .
C43 C 0.49557(11) 0.23023(8) 0.59938(9) 0.0319(4) Uani 1 1 d . . . . .
H43A H 0.436384 0.210725 0.605366 0.048 Uiso 1 1 calc R U . . .
H43B H 0.534773 0.213902 0.634638 0.048 Uiso 1 1 calc R U . . .
H43C H 0.519261 0.216305 0.556281 0.048 Uiso 1 1 calc R U . . .
C44 C 0.44797(12) 0.33016(10) 0.66781(8) 0.0352(4) Uani 1 1 d . . . . .
H44A H 0.447143 0.379963 0.670199 0.053 Uiso 1 1 calc R U . . .
H44B H 0.482749 0.311981 0.704765 0.053 Uiso 1 1 calc R U . . .
H44C H 0.387246 0.312783 0.670433 0.053 Uiso 1 1 calc R U . . .
C511 C 0.20741(8) 0.52273(7) 0.60321(7) 0.0167(2) Uani 1 1 d . . . . .
C512 C 0.16585(9) 0.54496(7) 0.66212(7) 0.0195(3) Uani 1 1 d . . . . .
H512 H 0.130669 0.513737 0.686568 0.023 Uiso 1 1 calc R U . . .
C513 C 0.17500(9) 0.61102(7) 0.68522(7) 0.0217(3) Uani 1 1 d . . . . .
H513 H 0.145772 0.624097 0.724882 0.026 Uiso 1 1 calc R U . . .
C514 C 0.22621(9) 0.65853(7) 0.65138(8) 0.0229(3) Uani 1 1 d . . . . .
H514 H 0.232992 0.703573 0.667684 0.028 Uiso 1 1 calc R U . . .
C515 C 0.26711(9) 0.63813(7) 0.59302(8) 0.0214(3) Uani 1 1 d . . . . .
H515 H 0.301746 0.669930 0.568843 0.026 Uiso 1 1 calc R U . . .
C516 C 0.25827(9) 0.57203(7) 0.56939(7) 0.0191(3) Uani 1 1 d . . . . .
H516 H 0.287231 0.559677 0.529392 0.023 Uiso 1 1 calc R U . . .
C521 C 0.16824(9) 0.40488(7) 0.61477(7) 0.0183(3) Uani 1 1 d . . . . .
C522 C 0.11662(9) 0.35274(7) 0.58682(8) 0.0237(3) Uani 1 1 d . . . . .
H522 H 0.098253 0.356497 0.541976 0.028 Uiso 1 1 calc R U . . .
C523 C 0.09178(10) 0.29573(8) 0.62327(10) 0.0329(4) Uani 1 1 d . . . . .
H523 H 0.056794 0.261352 0.603034 0.039 Uiso 1 1 calc R U . . .
C524 C 0.11756(12) 0.28861(9) 0.68881(10) 0.0391(4) Uani 1 1 d . . . . .
H524 H 0.099289 0.250286 0.714016 0.047 Uiso 1 1 calc R U . . .
C525 C 0.17049(13) 0.33847(9) 0.71678(9) 0.0375(4) Uani 1 1 d . . . . .
H525 H 0.189661 0.333669 0.761340 0.045 Uiso 1 1 calc R U . . .
C526 C 0.19598(11) 0.39534(8) 0.68078(7) 0.0268(3) Uani 1 1 d . . . . .
H526 H 0.232879 0.428509 0.701018 0.032 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 N5 1.9373(11) . ?
Cu1 N2 2.0827(11) . ?
Cu1 N1 2.1426(11) . ?
Cu1 N3 2.2516(11) . ?
N1 C16 1.3410(17) . ?
N1 C12 1.3462(18) . ?
N2 C22 1.3477(18) . ?
N2 C26 1.3487(17) . ?
N3 C21 1.4806(17) . ?
N3 C11 1.4841(17) . ?
N3 C31 1.5177(16) . ?
N4 C17 1.4761(16) . ?
N4 C27 1.4812(17) . ?
N4 C41 1.4973(17) . ?
N5 C511 1.3803(17) . ?
N5 C521 1.3954(17) . ?
C11 C12 1.5128(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.385(2) . ?
C13 C14 1.394(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.382(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.5123(19) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C21 C22 1.5153(19) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.3869(19) . ?
C23 C24 1.389(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.3902(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.5121(19) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C31 C33 1.5301(19) . ?
C31 C34 1.5312(19) . ?
C31 C32 1.534(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C41 C43 1.530(2) . ?
C41 C44 1.530(2) . ?
C41 C42 1.538(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C511 C516 1.4124(19) . ?
C511 C512 1.4143(19) . ?
C512 C513 1.3862(19) . ?
C512 H512 0.9500 . ?
C513 C514 1.392(2) . ?
C513 H513 0.9500 . ?
C514 C515 1.390(2) . ?
C514 H514 0.9500 . ?
C515 C516 1.390(2) . ?
C515 H515 0.9500 . ?
C516 H516 0.9500 . ?
C521 C522 1.406(2) . ?
C521 C526 1.410(2) . ?
C522 C523 1.392(2) . ?
C522 H522 0.9500 . ?
C523 C524 1.387(3) . ?
C523 H523 0.9500 . ?
C524 C525 1.385(3) . ?
C524 H524 0.9500 . ?
C525 C526 1.388(2) . ?
C525 H525 0.9500 . ?
C526 H526 0.9500 . ?

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
N5 Cu1 N2 131.92(5) . . ?
N5 Cu1 N1 128.02(5) . . ?
N2 Cu1 N1 80.09(4) . . ?
N5 Cu1 N3 134.98(4) . . ?
N2 Cu1 N3 81.52(4) . . ?
N1 Cu1 N3 79.89(4) . . ?
C16 N1 C12 118.80(12) . . ?
C16 N1 Cu1 120.26(9) . . ?
C12 N1 Cu1 113.61(9) . . ?
C22 N2 C26 118.84(12) . . ?
C22 N2 Cu1 114.23(9) . . ?
C26 N2 Cu1 123.00(9) . . ?
C21 N3 C11 109.45(11) . . ?
C21 N3 C31 112.17(10) . . ?
C11 N3 C31 112.67(10) . . ?
C21 N3 Cu1 104.36(8) . . ?
C11 N3 Cu1 105.21(8) . . ?
C31 N3 Cu1 112.43(8) . . ?
C17 N4 C27 109.81(10) . . ?
C17 N4 C41 113.37(11) . . ?
C27 N4 C41 114.35(11) . . ?
C511 N5 C521 119.82(11) . . ?
C511 N5 Cu1 122.44(9) . . ?
C521 N5 Cu1 116.62(9) . . ?
N3 C11 C12 112.40(11) . . ?
N3 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
N3 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
N1 C12 C13 122.19(13) . . ?
N1 C12 C11 115.72(12) . . ?
C13 C12 C11 122.09(13) . . ?
C12 C13 C14 118.86(13) . . ?
C12 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C15 C14 C13 118.68(13) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
C14 C15 C16 119.34(13) . . ?
C14 C15 H15 120.3 . . ?
C16 C15 H15 120.3 . . ?
N1 C16 C15 121.92(13) . . ?
N1 C16 C17 117.73(12) . . ?
C15 C16 C17 120.32(12) . . ?
N4 C17 C16 110.90(11) . . ?
N4 C17 H17A 109.5 . . ?
C16 C17 H17A 109.5 . . ?
N4 C17 H17B 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 108.0 . . ?
N3 C21 C22 113.86(11) . . ?
N3 C21 H21A 108.8 . . ?
C22 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C22 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N2 C22 C23 122.16(13) . . ?
N2 C22 C21 117.08(12) . . ?
C23 C22 C21 120.76(13) . . ?
C22 C23 C24 118.97(13) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 118.78(13) . . ?
C25 C24 H24 120.6 . . ?
C23 C24 H24 120.6 . . ?
C24 C25 C26 119.58(13) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
N2 C26 C25 121.52(13) . . ?
N2 C26 C27 118.25(12) . . ?
C25 C26 C27 120.19(12) . . ?
N4 C27 C26 111.12(11) . . ?
N4 C27 H27A 109.4 . . ?
C26 C27 H27A 109.4 . . ?
N4 C27 H27B 109.4 . . ?
C26 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
N3 C31 C33 109.08(11) . . ?
N3 C31 C34 109.26(10) . . ?
C33 C31 C34 105.91(12) . . ?
N3 C31 C32 112.20(11) . . ?
C33 C31 C32 109.90(12) . . ?
C34 C31 C32 110.28(12) . . ?
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 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N4 C41 C43 109.20(12) . . ?
N4 C41 C44 112.51(11) . . ?
C43 C41 C44 109.99(14) . . ?
N4 C41 C42 108.52(12) . . ?
C43 C41 C42 105.81(12) . . ?
C44 C41 C42 110.59(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N5 C511 C516 119.56(12) . . ?
N5 C511 C512 124.35(12) . . ?
C516 C511 C512 115.87(12) . . ?
C513 C512 C511 121.87(13) . . ?
C513 C512 H512 119.1 . . ?
C511 C512 H512 119.1 . . ?
C512 C513 C514 121.22(13) . . ?
C512 C513 H513 119.4 . . ?
C514 C513 H513 119.4 . . ?
C515 C514 C513 118.03(13) . . ?
C515 C514 H514 121.0 . . ?
C513 C514 H514 121.0 . . ?
C514 C515 C516 121.20(13) . . ?
C514 C515 H515 119.4 . . ?
C516 C515 H515 119.4 . . ?
C515 C516 C511 121.80(13) . . ?
C515 C516 H516 119.1 . . ?
C511 C516 H516 119.1 . . ?
N5 C521 C522 119.47(13) . . ?
N5 C521 C526 123.70(13) . . ?
C522 C521 C526 116.58(13) . . ?
C523 C522 C521 121.58(15) . . ?
C523 C522 H522 119.2 . . ?
C521 C522 H522 119.2 . . ?
C524 C523 C522 120.68(16) . . ?
C524 C523 H523 119.7 . . ?
C522 C523 H523 119.7 . . ?
C525 C524 C523 118.68(15) . . ?
C525 C524 H524 120.7 . . ?
C523 C524 H524 120.7 . . ?
C524 C525 C526 121.07(17) . . ?
C524 C525 H525 119.5 . . ?
C526 C525 H525 119.5 . . ?
C525 C526 C521 121.34(16) . . ?
C525 C526 H526 119.3 . . ?
C521 C526 H526 119.3 . . ?

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
C21 N3 C11 C12 -76.86(14) . . . . ?
C31 N3 C11 C12 157.60(12) . . . . ?
Cu1 N3 C11 C12 34.77(13) . . . . ?
C16 N1 C12 C13 -5.20(19) . . . . ?
Cu1 N1 C12 C13 -155.41(11) . . . . ?
C16 N1 C12 C11 174.69(11) . . . . ?
Cu1 N1 C12 C11 24.48(14) . . . . ?
N3 C11 C12 N1 -41.91(17) . . . . ?
N3 C11 C12 C13 137.98(13) . . . . ?
N1 C12 C13 C14 2.7(2) . . . . ?
C11 C12 C13 C14 -177.21(13) . . . . ?
C12 C13 C14 C15 1.4(2) . . . . ?
C13 C14 C15 C16 -2.9(2) . . . . ?
C12 N1 C16 C15 3.67(19) . . . . ?
Cu1 N1 C16 C15 151.85(11) . . . . ?
C12 N1 C16 C17 -174.39(11) . . . . ?
Cu1 N1 C16 C17 -26.20(15) . . . . ?
C14 C15 C16 N1 0.3(2) . . . . ?
C14 C15 C16 C17 178.35(13) . . . . ?
C27 N4 C17 C16 -84.03(13) . . . . ?
C41 N4 C17 C16 146.69(11) . . . . ?
N1 C16 C17 N4 111.85(13) . . . . ?
C15 C16 C17 N4 -66.24(16) . . . . ?
C11 N3 C21 C22 82.52(14) . . . . ?
C31 N3 C21 C22 -151.65(11) . . . . ?
Cu1 N3 C21 C22 -29.66(13) . . . . ?
C26 N2 C22 C23 4.48(19) . . . . ?
Cu1 N2 C22 C23 162.87(10) . . . . ?
C26 N2 C22 C21 -176.25(11) . . . . ?
Cu1 N2 C22 C21 -17.85(15) . . . . ?
N3 C21 C22 N2 34.12(17) . . . . ?
N3 C21 C22 C23 -146.60(13) . . . . ?
N2 C22 C23 C24 -2.2(2) . . . . ?
C21 C22 C23 C24 178.56(13) . . . . ?
C22 C23 C24 C25 -0.8(2) . . . . ?
C23 C24 C25 C26 1.5(2) . . . . ?
C22 N2 C26 C25 -3.78(19) . . . . ?
Cu1 N2 C26 C25 -160.18(10) . . . . ?
C22 N2 C26 C27 173.88(11) . . . . ?
Cu1 N2 C26 C27 17.47(16) . . . . ?
C24 C25 C26 N2 0.8(2) . . . . ?
C24 C25 C26 C27 -176.77(13) . . . . ?
C17 N4 C27 C26 82.80(13) . . . . ?
C41 N4 C27 C26 -148.45(11) . . . . ?
N2 C26 C27 N4 -105.01(13) . . . . ?
C25 C26 C27 N4 72.68(15) . . . . ?
C21 N3 C31 C33 173.52(12) . . . . ?
C11 N3 C31 C33 -62.43(15) . . . . ?
Cu1 N3 C31 C33 56.26(12) . . . . ?
C21 N3 C31 C34 58.17(14) . . . . ?
C11 N3 C31 C34 -177.78(11) . . . . ?
Cu1 N3 C31 C34 -59.09(12) . . . . ?
C21 N3 C31 C32 -64.47(15) . . . . ?
C11 N3 C31 C32 59.58(15) . . . . ?
Cu1 N3 C31 C32 178.27(9) . . . . ?
C17 N4 C41 C43 -175.02(12) . . . . ?
C27 N4 C41 C43 58.04(15) . . . . ?
C17 N4 C41 C44 62.56(16) . . . . ?
C27 N4 C41 C44 -64.37(16) . . . . ?
C17 N4 C41 C42 -60.14(15) . . . . ?
C27 N4 C41 C42 172.93(12) . . . . ?
C521 N5 C511 C516 161.67(12) . . . . ?
Cu1 N5 C511 C516 -5.82(17) . . . . ?
C521 N5 C511 C512 -23.84(19) . . . . ?
Cu1 N5 C511 C512 168.67(10) . . . . ?
N5 C511 C512 C513 -174.96(13) . . . . ?
C516 C511 C512 C513 -0.3(2) . . . . ?
C511 C512 C513 C514 -0.3(2) . . . . ?
C512 C513 C514 C515 0.9(2) . . . . ?
C513 C514 C515 C516 -0.8(2) . . . . ?
C514 C515 C516 C511 0.2(2) . . . . ?
N5 C511 C516 C515 175.32(13) . . . . ?
C512 C511 C516 C515 0.4(2) . . . . ?
C511 N5 C521 C522 149.47(12) . . . . ?
Cu1 N5 C521 C522 -42.33(15) . . . . ?
C511 N5 C521 C526 -36.40(19) . . . . ?
Cu1 N5 C521 C526 131.80(12) . . . . ?
N5 C521 C522 C523 176.64(13) . . . . ?
C526 C521 C522 C523 2.1(2) . . . . ?
C521 C522 C523 C524 -0.1(2) . . . . ?
C522 C523 C524 C525 -1.7(2) . . . . ?
C523 C524 C525 C526 1.4(2) . . . . ?
C524 C525 C526 C521 0.7(2) . . . . ?
N5 C521 C526 C525 -176.70(14) . . . . ?
C522 C521 C526 C525 -2.4(2) . . . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_bjk1451_auto
_database_code_depnum_ccdc_archive 'CCDC 2303066'
loop_
_audit_author_name
_audit_author_address
'Serhii Vasylevskyi'
;The University of Texas at Austin
United States of America
;
_audit_update_record             
;
2023-10-23 deposited with the CCDC.	2023-11-24 downloaded from the CCDC.
;
_audit_creation_date             2022-12-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2014/7
loop_
_audit_author_email
serhii.vasylevskyi@oist.jp
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H44 Cu N5, C4 H10 O'
_chemical_formula_sum            'C46 H54 Cu N5 O'
_chemical_formula_weight         756.48
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H54 Cu1 N5 O1'
_chemical_oxdiff_usercomment     orange
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   13.72164(7)
_cell_length_b                   14.80305(6)
_cell_length_c                   18.99296(9)
_cell_angle_alpha                90
_cell_angle_beta                 95.9445(4)
_cell_angle_gamma                90
_cell_volume                     3837.15(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25762
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      79.4180
_cell_measurement_theta_min      4.1720
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.851
_exptl_absorpt_coefficient_mu    1.127
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91034
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.58a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.103
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36043
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.733
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     16.00  70.00   0.50    3.00    --   49.60  77.00 -30.00  108
  2  ω     24.00  75.00   0.50    3.00    --   49.60 -38.00 -60.00  102
  3  ω    -19.00   6.00   0.50    3.00    --   49.60 -38.00 -60.00   50
  4  ω     52.00 138.00   0.50    3.00    --   49.60  57.00   0.00  172
  5  ω     86.00 112.00   0.50    3.00    --   49.60  77.00 -30.00   52
  6  ω     28.00 138.00   0.50    3.00    --   49.60  57.00 -60.00  220
  7  ω     21.00  68.00   0.50    8.00    --  110.20 -77.00 -60.00   94
  8  ω     65.00 185.00   0.50    8.00    --  110.20  15.00-180.00  240
  9  ω     21.00 100.00   0.50    8.00    --  110.20 -61.00 -60.00  158
 10  ω     22.00  82.00   0.50    8.00    --  110.20 -82.00 150.00  120
 11  ω     89.00 120.00   0.50    8.00    --  110.20  30.00 -90.00   62
 12  ω     25.00  66.00   0.50    8.00    --  110.20 -45.00 -60.00   82
 13  ω     87.00 115.00   0.50    8.00    --  110.20 -45.00 -60.00   56
 14  ω     42.00 121.00   0.50    8.00    --  110.20 -82.00 -60.00  158
 15  ω    103.00 139.00   0.50    8.00    --  110.20 -77.00 120.00   72
 16  ω    157.00 199.00   0.50    8.00    --  110.20  45.00   0.00   84
 17  ω     92.00 150.00   0.50    8.00    --  110.20  45.00   0.00  116
 18  ω    143.00 200.00   0.50    8.00    --  110.20  45.00-150.00  114
 19  ω     95.00 132.00   0.50    8.00    --  110.20 -45.00 120.00   74
 20  ω    107.00 145.00   0.50    8.00    --  110.20 -82.00 150.00   76
 21  ω     44.00  87.00   0.50    8.00    --  110.20 -45.00 120.00   86
 22  ω     77.00 143.00   0.50    8.00    --  110.20 -77.00 -60.00  132
 23  ω    111.00 139.00   0.50    8.00    --  110.20 -61.00 -60.00   56
 24  ω    146.00 176.00   0.50    8.00    --  110.20  30.00 -90.00   60
 25  ω     82.00 110.00   0.50    8.00    --  110.20 -15.00-150.00   56
 26  ω     25.00  70.00   0.50    8.00    --  110.20 -15.00-150.00   90
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0039357000
_diffrn_orient_matrix_UB_12      -0.0335530000
_diffrn_orient_matrix_UB_13      0.0770307000
_diffrn_orient_matrix_UB_21      -0.1091697000
_diffrn_orient_matrix_UB_22      0.0235479000
_diffrn_orient_matrix_UB_23      0.0009815000
_diffrn_orient_matrix_UB_31      -0.0282598000
_diffrn_orient_matrix_UB_32      -0.0956775000
_diffrn_orient_matrix_UB_33      -0.0267984000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8001
_reflns_number_total             8266
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.58a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.047
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         8266
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0377P)²+2.1764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0789
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C21(H21a,H21b), C27(H27a,H27b), C32(H32a,H32b), C38(H38a,H38b), C44(H44a,
 H44b), C45(H45a,H45b)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C13(H13), C14(H14), C15(H15),
 C16(H16), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C34(H34), C35(H35),
  C36(H36)
2.c Idealised Me refined as rotating group:
 C29(H29a,H29b,H29c), C30(H30a,H30b,H30c), C31(H31a,H31b,H31c), C40(H40a,H40b,
 H40c), C41(H41a,H41b,H41c), C42(H42a,H42b,H42c), C43(H43a,H43b,H43c), C46(H46a,
 H46b,H46c)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.46300(2) 0.24067(2) 0.43515(2) 0.01300(6) Uani 1 1 d . . . . .
N1 N 0.40573(7) 0.36779(6) 0.45859(5) 0.01239(18) Uani 1 1 d . . . . .
N2 N 0.31978(7) 0.19496(6) 0.46568(5) 0.01214(18) Uani 1 1 d . . . . .
N3 N 0.59587(7) 0.19864(6) 0.45074(5) 0.01358(19) Uani 1 1 d . . . . .
N4 N 0.37690(7) 0.26743(6) 0.33892(5) 0.01268(18) Uani 1 1 d . . . . .
N5 N 0.52987(7) 0.44689(6) 0.32432(5) 0.01255(18) Uani 1 1 d . . . . .
C1 C 0.64894(8) 0.16445(7) 0.39983(6) 0.0131(2) Uani 1 1 d . . . . .
C2 C 0.60941(9) 0.13765(8) 0.33105(6) 0.0151(2) Uani 1 1 d . . . . .
H2 H 0.5411 0.1426 0.3171 0.018 Uiso 1 1 calc R U . . .
C3 C 0.67088(9) 0.10466(8) 0.28513(6) 0.0165(2) Uani 1 1 d . . . . .
H3 H 0.6444 0.0829 0.2401 0.020 Uiso 1 1 calc R U . . .
C4 C 0.77454(9) 0.10232(8) 0.30370(6) 0.0152(2) Uani 1 1 d . . . . .
C5 C 0.83729(9) 0.07449(8) 0.25296(6) 0.0184(2) Uani 1 1 d . . . . .
H5 H 0.8094 0.0534 0.2081 0.022 Uiso 1 1 calc R U . . .
C6 C 0.93705(10) 0.07741(9) 0.26717(7) 0.0205(2) Uani 1 1 d . . . . .
H6 H 0.9780 0.0566 0.2332 0.025 Uiso 1 1 calc R U . . .
C7 C 0.97836(9) 0.11147(9) 0.33266(7) 0.0198(2) Uani 1 1 d . . . . .
H7 H 1.0475 0.1164 0.3418 0.024 Uiso 1 1 calc R U . . .
C8 C 0.91975(9) 0.13777(8) 0.38369(6) 0.0165(2) Uani 1 1 d . . . . .
H8 H 0.9494 0.1611 0.4273 0.020 Uiso 1 1 calc R U . . .
C9 C 0.81609(8) 0.13077(7) 0.37257(6) 0.0137(2) Uani 1 1 d . . . . .
C10 C 0.74990(8) 0.15467(7) 0.42372(6) 0.0129(2) Uani 1 1 d . . . . .
C11 C 0.75688(8) 0.17809(7) 0.49788(6) 0.0127(2) Uani 1 1 d . . . . .
C12 C 0.82803(8) 0.16645(8) 0.55847(6) 0.0135(2) Uani 1 1 d . . . . .
C13 C 0.91701(9) 0.11747(8) 0.55803(6) 0.0160(2) Uani 1 1 d . . . . .
H13 H 0.9329 0.0914 0.5150 0.019 Uiso 1 1 calc R U . . .
C14 C 0.98073(9) 0.10686(8) 0.61836(7) 0.0185(2) Uani 1 1 d . . . . .
H14 H 1.0398 0.0739 0.6163 0.022 Uiso 1 1 calc R U . . .
C15 C 0.95917(9) 0.14440(9) 0.68309(6) 0.0198(2) Uani 1 1 d . . . . .
H15 H 1.0043 0.1384 0.7243 0.024 Uiso 1 1 calc R U . . .
C16 C 0.87233(9) 0.18980(8) 0.68623(6) 0.0179(2) Uani 1 1 d . . . . .
H16 H 0.8577 0.2148 0.7300 0.021 Uiso 1 1 calc R U . . .
C17 C 0.80431(8) 0.19993(8) 0.62550(6) 0.0148(2) Uani 1 1 d . . . . .
C18 C 0.71047(9) 0.23963(8) 0.63201(6) 0.0154(2) Uani 1 1 d . . . . .
H18 H 0.6975 0.2652 0.6759 0.018 Uiso 1 1 calc R U . . .
C19 C 0.63952(9) 0.24124(7) 0.57616(6) 0.0146(2) Uani 1 1 d . . . . .
H19 H 0.5762 0.2643 0.5818 0.018 Uiso 1 1 calc R U . . .
C20 C 0.66147(8) 0.20804(7) 0.50957(6) 0.0128(2) Uani 1 1 d . . . . .
C21 C 0.28238(9) 0.27277(8) 0.50448(6) 0.0151(2) Uani 1 1 d . . . . .
H21A H 0.3067 0.2677 0.5553 0.018 Uiso 1 1 calc R U . . .
H21B H 0.2099 0.2700 0.5005 0.018 Uiso 1 1 calc R U . . .
C22 C 0.31338(8) 0.36323(8) 0.47685(6) 0.0130(2) Uani 1 1 d . . . . .
C23 C 0.24995(8) 0.43653(8) 0.47068(6) 0.0150(2) Uani 1 1 d . . . . .
H23 H 0.1857 0.4318 0.4847 0.018 Uiso 1 1 calc R U . . .
C24 C 0.28261(9) 0.51729(8) 0.44338(6) 0.0162(2) Uani 1 1 d . . . . .
H24 H 0.2418 0.5693 0.4402 0.019 Uiso 1 1 calc R U . . .
C25 C 0.37548(9) 0.52038(8) 0.42101(6) 0.0148(2) Uani 1 1 d . . . . .
H25 H 0.3982 0.5740 0.4006 0.018 Uiso 1 1 calc R U . . .
C26 C 0.43521(8) 0.44421(8) 0.42878(6) 0.0127(2) Uani 1 1 d . . . . .
C27 C 0.53558(8) 0.44395(8) 0.40265(6) 0.0135(2) Uani 1 1 d . . . . .
H27A H 0.5731 0.4969 0.4224 0.016 Uiso 1 1 calc R U . . .
H27B H 0.5712 0.3888 0.4199 0.016 Uiso 1 1 calc R U . . .
C28 C 0.61913(8) 0.49030(8) 0.29923(6) 0.0155(2) Uani 1 1 d . . . . .
C29 C 0.71502(9) 0.44561(10) 0.33042(7) 0.0231(3) Uani 1 1 d . . . . .
H29A H 0.7235 0.4547 0.3818 0.035 Uiso 1 1 calc R U . . .
H29B H 0.7703 0.4729 0.3094 0.035 Uiso 1 1 calc R U . . .
H29C H 0.7125 0.3808 0.3200 0.035 Uiso 1 1 calc R U . . .
C30 C 0.61806(10) 0.59098(9) 0.31938(6) 0.0201(2) Uani 1 1 d . . . . .
H30A H 0.5551 0.6177 0.3012 0.030 Uiso 1 1 calc R U . . .
H30B H 0.6712 0.6224 0.2987 0.030 Uiso 1 1 calc R U . . .
H30C H 0.6272 0.5970 0.3710 0.030 Uiso 1 1 calc R U . . .
C31 C 0.61310(9) 0.48577(9) 0.21809(6) 0.0201(2) Uani 1 1 d . . . . .
H31A H 0.6304 0.4248 0.2036 0.030 Uiso 1 1 calc R U . . .
H31B H 0.6588 0.5295 0.2010 0.030 Uiso 1 1 calc R U . . .
H31C H 0.5462 0.5001 0.1979 0.030 Uiso 1 1 calc R U . . .
C32 C 0.50929(8) 0.35541(8) 0.29495(6) 0.0138(2) Uani 1 1 d . . . . .
H32A H 0.5490 0.3107 0.3242 0.017 Uiso 1 1 calc R U . . .
H32B H 0.5291 0.3527 0.2463 0.017 Uiso 1 1 calc R U . . .
C33 C 0.40209(8) 0.33047(7) 0.29300(6) 0.0126(2) Uani 1 1 d . . . . .
C34 C 0.33207(9) 0.37263(8) 0.24552(6) 0.0159(2) Uani 1 1 d . . . . .
H34 H 0.3513 0.4172 0.2137 0.019 Uiso 1 1 calc R U . . .
C35 C 0.23446(9) 0.34904(8) 0.24510(6) 0.0176(2) Uani 1 1 d . . . . .
H35 H 0.1862 0.3752 0.2118 0.021 Uiso 1 1 calc R U . . .
C36 C 0.20818(9) 0.28621(8) 0.29433(6) 0.0162(2) Uani 1 1 d . . . . .
H36 H 0.1415 0.2696 0.2958 0.019 Uiso 1 1 calc R U . . .
C37 C 0.28113(9) 0.24836(8) 0.34119(6) 0.0134(2) Uani 1 1 d . . . . .
C38 C 0.25691(8) 0.18281(8) 0.39804(6) 0.0156(2) Uani 1 1 d . . . . .
H38A H 0.1875 0.1909 0.4066 0.019 Uiso 1 1 calc R U . . .
H38B H 0.2646 0.1203 0.3809 0.019 Uiso 1 1 calc R U . . .
C39 C 0.32631(9) 0.10921(8) 0.51021(6) 0.0145(2) Uani 1 1 d . . . . .
C40 C 0.35844(9) 0.02984(8) 0.46596(6) 0.0183(2) Uani 1 1 d . . . . .
H40A H 0.3025 0.0087 0.4339 0.027 Uiso 1 1 calc R U . . .
H40B H 0.3825 -0.0195 0.4975 0.027 Uiso 1 1 calc R U . . .
H40C H 0.4108 0.0497 0.4382 0.027 Uiso 1 1 calc R U . . .
C41 C 0.40720(9) 0.12147(9) 0.57136(6) 0.0194(2) Uani 1 1 d . . . . .
H41A H 0.4695 0.1341 0.5523 0.029 Uiso 1 1 calc R U . . .
H41B H 0.4134 0.0661 0.5998 0.029 Uiso 1 1 calc R U . . .
H41C H 0.3904 0.1720 0.6011 0.029 Uiso 1 1 calc R U . . .
C42 C 0.22853(9) 0.08702(8) 0.53863(7) 0.0198(2) Uani 1 1 d . . . . .
H42A H 0.2111 0.1357 0.5700 0.030 Uiso 1 1 calc R U . . .
H42B H 0.2347 0.0302 0.5651 0.030 Uiso 1 1 calc R U . . .
H42C H 0.1773 0.0810 0.4990 0.030 Uiso 1 1 calc R U . . .
O1 O 0.03003(6) 0.35864(6) 0.50602(5) 0.02105(19) Uani 1 1 d . . . . .
C43 C 0.09678(10) 0.33797(10) 0.62567(7) 0.0271(3) Uani 1 1 d . . . . .
H43A H 0.1213 0.2781 0.6142 0.041 Uiso 1 1 calc R U . . .
H43B H 0.0814 0.3386 0.6749 0.041 Uiso 1 1 calc R U . . .
H43C H 0.1470 0.3835 0.6194 0.041 Uiso 1 1 calc R U . . .
C44 C 0.00565(9) 0.35898(9) 0.57724(7) 0.0207(2) Uani 1 1 d . . . . .
H44A H -0.0454 0.3131 0.5831 0.025 Uiso 1 1 calc R U . . .
H44B H -0.0202 0.4189 0.5890 0.025 Uiso 1 1 calc R U . . .
C45 C -0.05145(9) 0.38039(9) 0.45643(7) 0.0226(3) Uani 1 1 d . . . . .
H45A H -0.0759 0.4416 0.4660 0.027 Uiso 1 1 calc R U . . .
H45B H -0.1052 0.3367 0.4604 0.027 Uiso 1 1 calc R U . . .
C46 C -0.01838(10) 0.37670(10) 0.38290(7) 0.0244(3) Uani 1 1 d . . . . .
H46A H -0.0729 0.3940 0.3480 0.037 Uiso 1 1 calc R U . . .
H46B H 0.0027 0.3152 0.3730 0.037 Uiso 1 1 calc R U . . .
H46C H 0.0364 0.4186 0.3800 0.037 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 2.1046(10) . ?
Cu1 N2 2.2118(9) . ?
Cu1 N3 1.9201(10) . ?
Cu1 N4 2.1086(10) . ?
N1 C22 1.3497(14) . ?
N1 C26 1.3457(15) . ?
N2 C21 1.4871(14) . ?
N2 C38 1.4825(14) . ?
N2 C39 1.5227(14) . ?
N3 C1 1.3666(15) . ?
N3 C20 1.3673(15) . ?
N4 C33 1.3467(15) . ?
N4 C37 1.3492(15) . ?
N5 C27 1.4822(14) . ?
N5 C28 1.5037(14) . ?
N5 C32 1.4806(14) . ?
C1 C2 1.4182(16) . ?
C1 C10 1.4197(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3649(17) . ?
C3 H3 0.9500 . ?
C3 C4 1.4299(17) . ?
C4 C5 1.4184(16) . ?
C4 C9 1.4350(16) . ?
C5 H5 0.9500 . ?
C5 C6 1.3681(19) . ?
C6 H6 0.9500 . ?
C6 C7 1.4058(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.3781(17) . ?
C8 H8 0.9500 . ?
C8 C9 1.4200(16) . ?
C9 C10 1.4410(15) . ?
C10 C11 1.4441(15) . ?
C11 C12 1.4403(16) . ?
C11 C20 1.4214(15) . ?
C12 C13 1.4208(16) . ?
C12 C17 1.4345(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.3765(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.4081(18) . ?
C15 H15 0.9500 . ?
C15 C16 1.3747(18) . ?
C16 H16 0.9500 . ?
C16 C17 1.4146(16) . ?
C17 C18 1.4323(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3636(17) . ?
C19 H19 0.9500 . ?
C19 C20 1.4181(16) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.5152(16) . ?
C22 C23 1.3883(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.3954(16) . ?
C24 H24 0.9500 . ?
C24 C25 1.3850(17) . ?
C25 H25 0.9500 . ?
C25 C26 1.3927(16) . ?
C26 C27 1.5116(15) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C29 1.5357(17) . ?
C28 C30 1.5392(17) . ?
C28 C31 1.5363(16) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.5133(15) . ?
C33 C34 1.3952(16) . ?
C34 H34 0.9500 . ?
C34 C35 1.3834(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.3925(17) . ?
C36 H36 0.9500 . ?
C36 C37 1.3869(16) . ?
C37 C38 1.5140(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.5356(16) . ?
C39 C41 1.5319(17) . ?
C39 C42 1.5327(16) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
O1 C44 1.4266(15) . ?
O1 C45 1.4223(16) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 C44 1.5062(19) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5133(18) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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 N2 81.76(4) . . ?
N1 Cu1 N4 80.06(4) . . ?
N3 Cu1 N1 128.79(4) . . ?
N3 Cu1 N2 135.70(4) . . ?
N3 Cu1 N4 129.23(4) . . ?
N4 Cu1 N2 81.46(4) . . ?
C22 N1 Cu1 113.00(7) . . ?
C26 N1 Cu1 121.84(7) . . ?
C26 N1 C22 118.76(10) . . ?
C21 N2 Cu1 104.75(7) . . ?
C21 N2 C39 111.96(8) . . ?
C38 N2 Cu1 105.25(6) . . ?
C38 N2 C21 108.89(9) . . ?
C38 N2 C39 112.07(9) . . ?
C39 N2 Cu1 113.45(7) . . ?
C1 N3 Cu1 125.31(8) . . ?
C1 N3 C20 105.18(9) . . ?
C20 N3 Cu1 128.85(8) . . ?
C33 N4 Cu1 122.22(8) . . ?
C33 N4 C37 118.81(10) . . ?
C37 N4 Cu1 113.15(8) . . ?
C27 N5 C28 111.75(9) . . ?
C32 N5 C27 109.85(9) . . ?
C32 N5 C28 113.66(9) . . ?
N3 C1 C2 125.05(10) . . ?
N3 C1 C10 112.68(10) . . ?
C2 C1 C10 122.23(10) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.07(11) . . ?
C3 C2 H2 120.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.06(11) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 C9 120.59(10) . . ?
C5 C4 C3 119.86(11) . . ?
C5 C4 C9 119.52(11) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.48(11) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.30(11) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.82(12) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.56(11) . . ?
C9 C8 H8 119.2 . . ?
C4 C9 C10 117.90(10) . . ?
C8 C9 C4 117.02(10) . . ?
C8 C9 C10 124.99(11) . . ?
C1 C10 C9 118.16(10) . . ?
C1 C10 C11 104.55(10) . . ?
C9 C10 C11 137.19(11) . . ?
C12 C11 C10 136.19(10) . . ?
C20 C11 C10 104.95(10) . . ?
C20 C11 C12 118.14(10) . . ?
C13 C12 C11 124.62(10) . . ?
C13 C12 C17 117.10(10) . . ?
C17 C12 C11 118.06(10) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 C12 121.70(11) . . ?
C14 C13 H13 119.1 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.59(11) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.49(11) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.4 . . ?
C15 C16 C17 121.21(11) . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C12 119.72(11) . . ?
C16 C17 C18 119.75(11) . . ?
C18 C17 C12 120.46(11) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 C17 121.06(11) . . ?
C19 C18 H18 119.5 . . ?
C18 C19 H19 120.4 . . ?
C18 C19 C20 119.16(11) . . ?
C20 C19 H19 120.4 . . ?
N3 C20 C11 112.32(10) . . ?
N3 C20 C19 125.55(10) . . ?
C19 C20 C11 122.11(10) . . ?
N2 C21 H21A 109.0 . . ?
N2 C21 H21B 109.0 . . ?
N2 C21 C22 112.91(9) . . ?
H21A C21 H21B 107.8 . . ?
C22 C21 H21A 109.0 . . ?
C22 C21 H21B 109.0 . . ?
N1 C22 C21 115.97(10) . . ?
N1 C22 C23 122.43(11) . . ?
C23 C22 C21 121.60(10) . . ?
C22 C23 H23 120.7 . . ?
C22 C23 C24 118.57(11) . . ?
C24 C23 H23 120.7 . . ?
C23 C24 H24 120.5 . . ?
C25 C24 C23 118.90(11) . . ?
C25 C24 H24 120.5 . . ?
C24 C25 H25 120.3 . . ?
C24 C25 C26 119.39(11) . . ?
C26 C25 H25 120.3 . . ?
N1 C26 C25 121.73(10) . . ?
N1 C26 C27 117.37(10) . . ?
C25 C26 C27 120.89(10) . . ?
N5 C27 C26 111.98(9) . . ?
N5 C27 H27A 109.2 . . ?
N5 C27 H27B 109.2 . . ?
C26 C27 H27A 109.2 . . ?
C26 C27 H27B 109.2 . . ?
H27A C27 H27B 107.9 . . ?
N5 C28 C29 112.77(10) . . ?
N5 C28 C30 107.81(9) . . ?
N5 C28 C31 109.77(9) . . ?
C29 C28 C30 110.56(10) . . ?
C29 C28 C31 108.85(10) . . ?
C31 C28 C30 106.90(10) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N5 C32 H32A 109.1 . . ?
N5 C32 H32B 109.1 . . ?
N5 C32 C33 112.30(9) . . ?
H32A C32 H32B 107.9 . . ?
C33 C32 H32A 109.1 . . ?
C33 C32 H32B 109.1 . . ?
N4 C33 C32 117.86(10) . . ?
N4 C33 C34 121.53(10) . . ?
C34 C33 C32 120.61(10) . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.49(11) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 120.6 . . ?
C34 C35 C36 118.86(11) . . ?
C36 C35 H35 120.6 . . ?
C35 C36 H36 120.6 . . ?
C37 C36 C35 118.74(11) . . ?
C37 C36 H36 120.6 . . ?
N4 C37 C36 122.39(11) . . ?
N4 C37 C38 116.32(10) . . ?
C36 C37 C38 121.30(10) . . ?
N2 C38 C37 112.91(9) . . ?
N2 C38 H38A 109.0 . . ?
N2 C38 H38B 109.0 . . ?
C37 C38 H38A 109.0 . . ?
C37 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
N2 C39 C40 109.72(9) . . ?
N2 C39 C41 108.58(9) . . ?
N2 C39 C42 111.77(9) . . ?
C41 C39 C40 106.20(10) . . ?
C41 C39 C42 110.52(10) . . ?
C42 C39 C40 109.89(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 O1 C44 112.43(9) . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
O1 C44 C43 108.48(10) . . ?
O1 C44 H44A 110.0 . . ?
O1 C44 H44B 110.0 . . ?
C43 C44 H44A 110.0 . . ?
C43 C44 H44B 110.0 . . ?
H44A C44 H44B 108.4 . . ?
O1 C45 H45A 110.1 . . ?
O1 C45 H45B 110.1 . . ?
O1 C45 C46 108.22(10) . . ?
H45A C45 H45B 108.4 . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 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 N1 C22 C21 22.65(12) . . . . ?
Cu1 N1 C22 C23 -157.15(9) . . . . ?
Cu1 N1 C26 C25 154.56(9) . . . . ?
Cu1 N1 C26 C27 -24.38(13) . . . . ?
Cu1 N2 C21 C22 32.75(11) . . . . ?
Cu1 N2 C38 C37 -32.19(11) . . . . ?
Cu1 N2 C39 C40 -65.58(10) . . . . ?
Cu1 N2 C39 C41 50.09(10) . . . . ?
Cu1 N2 C39 C42 172.25(8) . . . . ?
Cu1 N3 C1 C2 -13.40(16) . . . . ?
Cu1 N3 C1 C10 168.93(8) . . . . ?
Cu1 N3 C20 C11 -172.35(8) . . . . ?
Cu1 N3 C20 C19 9.24(17) . . . . ?
Cu1 N4 C33 C32 24.51(13) . . . . ?
Cu1 N4 C33 C34 -154.72(9) . . . . ?
Cu1 N4 C37 C36 158.80(9) . . . . ?
Cu1 N4 C37 C38 -21.23(12) . . . . ?
N1 C22 C23 C24 1.16(17) . . . . ?
N1 C26 C27 N5 110.46(11) . . . . ?
N2 C21 C22 N1 -39.34(14) . . . . ?
N2 C21 C22 C23 140.46(11) . . . . ?
N3 C1 C2 C3 179.85(11) . . . . ?
N3 C1 C10 C9 -171.87(10) . . . . ?
N3 C1 C10 C11 5.13(13) . . . . ?
N4 C33 C34 C35 -0.37(17) . . . . ?
N4 C37 C38 N2 37.89(14) . . . . ?
N5 C32 C33 N4 -108.84(11) . . . . ?
N5 C32 C33 C34 70.39(13) . . . . ?
C1 N3 C20 C11 -1.41(12) . . . . ?
C1 N3 C20 C19 -179.82(11) . . . . ?
C1 C2 C3 C4 -4.11(17) . . . . ?
C1 C10 C11 C12 164.10(12) . . . . ?
C1 C10 C11 C20 -5.51(12) . . . . ?
C2 C1 C10 C9 10.38(16) . . . . ?
C2 C1 C10 C11 -172.63(10) . . . . ?
C2 C3 C4 C5 -174.96(11) . . . . ?
C2 C3 C4 C9 2.96(17) . . . . ?
C3 C4 C5 C6 175.37(11) . . . . ?
C3 C4 C9 C8 -171.88(11) . . . . ?
C3 C4 C9 C10 4.81(16) . . . . ?
C4 C5 C6 C7 -2.09(19) . . . . ?
C4 C9 C10 C1 -11.09(15) . . . . ?
C4 C9 C10 C11 173.19(12) . . . . ?
C5 C4 C9 C8 6.04(16) . . . . ?
C5 C4 C9 C10 -177.26(10) . . . . ?
C5 C6 C7 C8 3.11(19) . . . . ?
C6 C7 C8 C9 0.63(19) . . . . ?
C7 C8 C9 C4 -5.14(17) . . . . ?
C7 C8 C9 C10 178.42(11) . . . . ?
C8 C9 C10 C1 165.31(11) . . . . ?
C8 C9 C10 C11 -10.4(2) . . . . ?
C9 C4 C5 C6 -2.57(18) . . . . ?
C9 C10 C11 C12 -19.8(2) . . . . ?
C9 C10 C11 C20 170.59(13) . . . . ?
C10 C1 C2 C3 -2.68(17) . . . . ?
C10 C11 C12 C13 -4.4(2) . . . . ?
C10 C11 C12 C17 -178.94(12) . . . . ?
C10 C11 C20 N3 4.50(12) . . . . ?
C10 C11 C20 C19 -177.03(10) . . . . ?
C11 C12 C13 C14 -178.23(11) . . . . ?
C11 C12 C17 C16 -179.97(10) . . . . ?
C11 C12 C17 C18 3.03(16) . . . . ?
C12 C11 C20 N3 -167.36(10) . . . . ?
C12 C11 C20 C19 11.10(16) . . . . ?
C12 C13 C14 C15 0.22(18) . . . . ?
C12 C17 C18 C19 4.31(17) . . . . ?
C13 C12 C17 C16 5.09(16) . . . . ?
C13 C12 C17 C18 -171.91(10) . . . . ?
C13 C14 C15 C16 1.85(19) . . . . ?
C14 C15 C16 C17 -0.32(19) . . . . ?
C15 C16 C17 C12 -3.23(18) . . . . ?
C15 C16 C17 C18 173.79(11) . . . . ?
C16 C17 C18 C19 -172.69(11) . . . . ?
C17 C12 C13 C14 -3.66(17) . . . . ?
C17 C18 C19 C20 -3.94(17) . . . . ?
C18 C19 C20 N3 174.36(11) . . . . ?
C18 C19 C20 C11 -3.90(17) . . . . ?
C20 N3 C1 C2 175.25(11) . . . . ?
C20 N3 C1 C10 -2.43(13) . . . . ?
C20 C11 C12 C13 164.19(11) . . . . ?
C20 C11 C12 C17 -10.33(15) . . . . ?
C21 N2 C38 C37 79.65(11) . . . . ?
C21 N2 C39 C40 176.12(9) . . . . ?
C21 N2 C39 C41 -68.21(11) . . . . ?
C21 N2 C39 C42 53.96(12) . . . . ?
C21 C22 C23 C24 -178.62(10) . . . . ?
C22 N1 C26 C25 4.62(16) . . . . ?
C22 N1 C26 C27 -174.33(10) . . . . ?
C22 C23 C24 C25 2.42(17) . . . . ?
C23 C24 C25 C26 -2.46(17) . . . . ?
C24 C25 C26 N1 -1.09(17) . . . . ?
C24 C25 C26 C27 177.82(10) . . . . ?
C25 C26 C27 N5 -68.50(13) . . . . ?
C26 N1 C22 C21 175.12(10) . . . . ?
C26 N1 C22 C23 -4.67(16) . . . . ?
C27 N5 C28 C29 54.50(13) . . . . ?
C27 N5 C28 C30 -67.84(12) . . . . ?
C27 N5 C28 C31 176.05(10) . . . . ?
C27 N5 C32 C33 79.33(11) . . . . ?
C28 N5 C27 C26 152.51(9) . . . . ?
C28 N5 C32 C33 -154.64(9) . . . . ?
C32 N5 C27 C26 -80.38(11) . . . . ?
C32 N5 C28 C29 -70.52(12) . . . . ?
C32 N5 C28 C30 167.14(9) . . . . ?
C32 N5 C28 C31 51.04(13) . . . . ?
C32 C33 C34 C35 -179.58(10) . . . . ?
C33 N4 C37 C36 5.03(16) . . . . ?
C33 N4 C37 C38 -175.00(10) . . . . ?
C33 C34 C35 C36 2.64(17) . . . . ?
C34 C35 C36 C37 -1.15(18) . . . . ?
C35 C36 C37 N4 -2.75(18) . . . . ?
C35 C36 C37 C38 177.28(11) . . . . ?
C36 C37 C38 N2 -142.14(11) . . . . ?
C37 N4 C33 C32 175.80(10) . . . . ?
C37 N4 C33 C34 -3.43(16) . . . . ?
C38 N2 C21 C22 -79.43(11) . . . . ?
C38 N2 C39 C40 53.44(12) . . . . ?
C38 N2 C39 C41 169.11(9) . . . . ?
C38 N2 C39 C42 -68.72(12) . . . . ?
C39 N2 C21 C22 156.10(9) . . . . ?
C39 N2 C38 C37 -155.94(9) . . . . ?
C44 O1 C45 C46 -179.11(10) . . . . ?
C45 O1 C44 C43 -178.38(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.198
_oxdiff_exptl_absorpt_empirical_full_min 0.816
