# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1915487'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-06-02 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H39 Cu N2 S2'
_chemical_formula_sum            'C33 H39 Cu N2 S2'
_chemical_formula_weight         591.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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.
;

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                   15.6402(4)
_cell_length_b                   10.5052(3)
_cell_length_c                   18.5040(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.757(2)
_cell_angle_gamma                90
_cell_volume                     3024.94(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    9624
_cell_measurement_theta_min      3.3400
_cell_measurement_theta_max      32.1660

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.298
_exptl_crystal_F_000             1248
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.884
_shelx_estimated_absorpt_T_min   0.686
_shelx_estimated_absorpt_T_max   0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.86995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            27770
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0283
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.942
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7286
_reflns_number_gt                6234
_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, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_cell_refinement       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction        
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²+1.4093P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_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         7286
_refine_ls_number_parameters     366
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0351
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
C3B C 0.2547(3) 0.0173(5) 0.3526(2) 0.0299(9) Uani 0.55 1 d D . P A 1
H3BA H 0.216294 -0.047779 0.367796 0.036 Uiso 0.55 1 calc R U P A 1
H3BB H 0.272624 -0.006526 0.305785 0.036 Uiso 0.55 1 calc R U P A 1
C30 C -0.02044(16) 0.8594(3) 0.43451(17) 0.0635(7) Uani 1 1 d . . . . .
H30 H -0.034160 0.855681 0.482213 0.076 Uiso 1 1 calc R U . . .
Cu1 Cu 0.26326(2) 0.41886(2) 0.37229(2) 0.02270(7) Uani 1 1 d . . . . .
S1 S 0.18934(4) 0.58455(5) 0.41963(3) 0.04312(15) Uani 1 1 d . . . . .
S2 S 0.26352(3) 0.57563(5) 0.28426(3) 0.03903(13) Uani 1 1 d . . . . .
N1 N 0.33952(8) 0.17652(12) 0.41466(7) 0.0199(3) Uani 1 1 d . . . . .
N2 N 0.13402(8) 0.73750(13) 0.30673(8) 0.0222(3) Uani 1 1 d . . . . .
C1 C 0.27655(10) 0.24166(15) 0.38091(8) 0.0195(3) Uani 1 1 d . . . . .
C33 C 0.19082(10) 0.64495(14) 0.33423(9) 0.0208(3) Uani 1 1 d . . . . .
C4 C 0.33308(11) 0.03178(15) 0.40890(10) 0.0262(4) Uani 1 1 d D . . . .
C11 C 0.48741(11) 0.26769(16) 0.34020(10) 0.0274(4) Uani 1 1 d . . . . .
H11 H 0.436237 0.222137 0.319003 0.033 Uiso 1 1 calc R U . . .
C5 C 0.41160(10) 0.23870(15) 0.45656(9) 0.0228(3) Uani 1 1 d . . . . .
C10 C 0.48325(10) 0.27554(15) 0.42188(10) 0.0251(4) Uani 1 1 d . . . . .
C12 C 0.48591(12) 0.40164(17) 0.30719(11) 0.0320(4) Uani 1 1 d . . . . .
H12A H 0.435598 0.446029 0.319252 0.048 Uiso 1 1 calc R U . . .
H12B H 0.484867 0.395397 0.255351 0.048 Uiso 1 1 calc R U . . .
H12C H 0.536320 0.447375 0.326305 0.048 Uiso 1 1 calc R U . . .
C21 C 0.12629(11) 0.78816(15) 0.23382(10) 0.0269(4) Uani 1 1 d . . . . .
C32 C 0.06736(10) 0.79577(16) 0.34360(11) 0.0284(4) Uani 1 1 d . . . . .
C6 C 0.40473(12) 0.26421(15) 0.53046(10) 0.0273(4) Uani 1 1 d . . . . .
C22 C 0.17620(13) 0.77010(19) 0.17676(11) 0.0374(4) Uani 1 1 d . . . . .
H22 H 0.223777 0.716557 0.181722 0.045 Uiso 1 1 calc R U . . .
C7 C 0.47608(13) 0.31895(17) 0.57005(11) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.474242 0.334482 0.619345 0.043 Uiso 1 1 calc R U . . .
C2 C 0.20913(10) 0.14878(16) 0.34775(9) 0.0246(3) Uani 1 1 d D . . . .
C27 C 0.01897(11) 0.87483(17) 0.29408(12) 0.0342(4) Uani 1 1 d . . . . .
C8 C 0.54889(13) 0.35053(17) 0.53836(12) 0.0383(5) Uani 1 1 d . . . . .
H8 H 0.596034 0.384766 0.566363 0.046 Uiso 1 1 calc R U . . .
C14 C 0.32249(13) 0.24574(17) 0.56632(9) 0.0311(4) Uani 1 1 d . . . . .
H14 H 0.282191 0.197960 0.532564 0.037 Uiso 1 1 calc R U . . .
C26 C 0.05583(12) 0.87018(17) 0.22600(11) 0.0333(4) Uani 1 1 d . . . . .
C13 C 0.56682(13) 0.1959(2) 0.31953(14) 0.0456(5) Uani 1 1 d . . . . .
H13A H 0.568610 0.112814 0.341194 0.068 Uiso 1 1 calc R U . . .
H13B H 0.617729 0.242227 0.336794 0.068 Uiso 1 1 calc R U . . .
H13C H 0.563821 0.187827 0.267659 0.068 Uiso 1 1 calc R U . . .
C24 C 0.08312(19) 0.9144(2) 0.10365(14) 0.0569(7) Uani 1 1 d . . . . .
H24 H 0.069037 0.955626 0.059598 0.068 Uiso 1 1 calc R U . . .
C9 C 0.55199(12) 0.33138(17) 0.46491(11) 0.0335(4) Uani 1 1 d . . . . .
H9 H 0.600709 0.356054 0.443526 0.040 Uiso 1 1 calc R U . . .
C15 C 0.28146(14) 0.37479(19) 0.58011(11) 0.0379(5) Uani 1 1 d . . . . .
H15A H 0.273758 0.422083 0.535543 0.057 Uiso 1 1 calc R U . . .
H15B H 0.318235 0.421547 0.615330 0.057 Uiso 1 1 calc R U . . .
H15C H 0.226671 0.361588 0.598109 0.057 Uiso 1 1 calc R U . . .
C16 C 0.33609(17) 0.1699(2) 0.63755(11) 0.0474(6) Uani 1 1 d . . . . .
H16A H 0.364416 0.091017 0.629048 0.071 Uiso 1 1 calc R U . . .
H16B H 0.281436 0.152682 0.654910 0.071 Uiso 1 1 calc R U . . .
H16C H 0.370917 0.218593 0.673209 0.071 Uiso 1 1 calc R U . . .
C25 C 0.03418(16) 0.93348(19) 0.16000(14) 0.0496(6) Uani 1 1 d . . . . .
H25 H -0.012940 0.987884 0.154563 0.059 Uiso 1 1 calc R U . . .
C19B C 0.3224(5) -0.0304(15) 0.4820(6) 0.0380(17) Uani 0.55 1 d D . P A 1
H19A H 0.318614 -0.121085 0.476062 0.057 Uiso 0.55 1 calc R U P A 1
H19B H 0.370992 -0.009936 0.515935 0.057 Uiso 0.55 1 calc R U P A 1
H19C H 0.270884 0.000658 0.500109 0.057 Uiso 0.55 1 calc R U P A 1
C31 C 0.04870(14) 0.7884(2) 0.41494(13) 0.0453(5) Uani 1 1 d . . . . .
H31 H 0.081169 0.737860 0.448622 0.054 Uiso 1 1 calc R U . . .
C23 C 0.15320(17) 0.8342(2) 0.11194(12) 0.0514(6) Uani 1 1 d . . . . .
H23 H 0.185947 0.822657 0.073183 0.062 Uiso 1 1 calc R U . . .
C20B C 0.3976(9) -0.018(2) 0.3598(7) 0.041(2) Uani 0.45 1 d D . P A 2
H20A H 0.388045 0.022214 0.313099 0.062 Uiso 0.45 1 calc R U P A 2
H20B H 0.454806 0.000429 0.380989 0.062 Uiso 0.45 1 calc R U P A 2
H20C H 0.390825 -0.108492 0.354148 0.062 Uiso 0.45 1 calc R U P A 2
C28 C -0.05032(13) 0.9440(2) 0.31559(16) 0.0515(6) Uani 1 1 d . . . . .
H28 H -0.083009 0.995422 0.282502 0.062 Uiso 1 1 calc R U . . .
C29 C -0.06943(15) 0.9355(2) 0.38534(19) 0.0645(8) Uani 1 1 d . . . . .
H29 H -0.115642 0.980884 0.400154 0.077 Uiso 1 1 calc R U . . .
C18 C 0.1750(3) 0.1841(5) 0.2708(3) 0.0400(11) Uani 0.55 1 d D . P A 1
H18A H 0.147903 0.266115 0.270856 0.060 Uiso 0.55 1 calc R U P A 1
H18B H 0.133723 0.121654 0.252074 0.060 Uiso 0.55 1 calc R U P A 1
H18C H 0.221579 0.186856 0.240856 0.060 Uiso 0.55 1 calc R U P A 1
C17 C 0.1346(3) 0.1531(5) 0.3980(3) 0.0393(9) Uani 0.55 1 d D . P A 1
H17A H 0.156691 0.131673 0.446749 0.059 Uiso 0.55 1 calc R U P A 1
H17B H 0.090928 0.093085 0.380849 0.059 Uiso 0.55 1 calc R U P A 1
H17C H 0.110500 0.237163 0.397205 0.059 Uiso 0.55 1 calc R U P A 1
C17' C 0.1214(3) 0.1885(6) 0.3683(3) 0.0393(9) Uani 0.45 1 d D . P A 2
H17D H 0.124554 0.202997 0.419677 0.059 Uiso 0.45 1 calc R U P A 2
H17E H 0.080475 0.122344 0.355055 0.059 Uiso 0.45 1 calc R U P A 2
H17F H 0.103706 0.265428 0.342983 0.059 Uiso 0.45 1 calc R U P A 2
C18' C 0.2098(4) 0.1553(7) 0.2644(4) 0.0400(11) Uani 0.45 1 d D . P A 2
H18D H 0.266043 0.133728 0.251674 0.060 Uiso 0.45 1 calc R U P A 2
H18E H 0.195323 0.239932 0.247927 0.060 Uiso 0.45 1 calc R U P A 2
H18F H 0.168551 0.096223 0.241888 0.060 Uiso 0.45 1 calc R U P A 2
C3A C 0.2380(4) 0.0190(6) 0.3783(3) 0.0299(9) Uani 0.45 1 d D . P A 2
H3AA H 0.232010 -0.044932 0.340306 0.036 Uiso 0.45 1 calc R U P A 2
H3AB H 0.203283 -0.006186 0.416450 0.036 Uiso 0.45 1 calc R U P A 2
C19A C 0.3487(7) -0.0326(19) 0.4828(7) 0.0380(17) Uani 0.45 1 d D . P A 2
H19D H 0.307982 -0.001336 0.514076 0.057 Uiso 0.45 1 calc R U P A 2
H19E H 0.341933 -0.122965 0.477027 0.057 Uiso 0.45 1 calc R U P A 2
H19F H 0.405914 -0.014043 0.503868 0.057 Uiso 0.45 1 calc R U P A 2
C20A C 0.4128(7) -0.0237(18) 0.3785(5) 0.041(2) Uani 0.55 1 d D . P A 1
H20D H 0.419850 0.015135 0.332487 0.062 Uiso 0.55 1 calc R U P A 1
H20E H 0.462695 -0.006935 0.411766 0.062 Uiso 0.55 1 calc R U P A 1
H20F H 0.405904 -0.113916 0.372197 0.062 Uiso 0.55 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
C3B C4 1.534(5) . ?
C3B C2 1.553(5) . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C30 C29 1.383(4) . ?
C30 C31 1.391(3) . ?
C30 H30 0.9300 . ?
Cu1 C1 1.8781(16) . ?
Cu1 S1 2.3102(5) . ?
Cu1 S2 2.3166(5) . ?
S1 C33 1.7051(17) . ?
S2 C33 1.6997(17) . ?
N1 C1 1.3056(19) . ?
N1 C5 1.457(2) . ?
N1 C4 1.527(2) . ?
N2 C33 1.379(2) . ?
N2 C32 1.439(2) . ?
N2 C21 1.444(2) . ?
C1 C2 1.520(2) . ?
C4 C20B 1.518(11) . ?
C4 C19A 1.523(11) . ?
C4 C19B 1.527(9) . ?
C4 C20A 1.534(9) . ?
C4 C3A 1.542(7) . ?
C11 C10 1.522(3) . ?
C11 C12 1.533(3) . ?
C11 C13 1.534(2) . ?
C11 H11 0.9800 . ?
C5 C10 1.401(2) . ?
C5 C6 1.408(2) . ?
C10 C9 1.401(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C21 C22 1.388(3) . ?
C21 C26 1.395(2) . ?
C32 C31 1.382(3) . ?
C32 C27 1.401(3) . ?
C6 C7 1.396(3) . ?
C6 C14 1.518(3) . ?
C22 C23 1.391(3) . ?
C22 H22 0.9300 . ?
C7 C8 1.373(3) . ?
C7 H7 0.9300 . ?
C2 C18 1.515(5) . ?
C2 C17' 1.518(6) . ?
C2 C3A 1.527(7) . ?
C2 C18' 1.544(7) . ?
C2 C17 1.562(5) . ?
C27 C28 1.396(3) . ?
C27 C26 1.438(3) . ?
C8 C9 1.380(3) . ?
C8 H8 0.9300 . ?
C14 C15 1.532(3) . ?
C14 C16 1.537(3) . ?
C14 H14 0.9800 . ?
C26 C25 1.402(3) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C24 C25 1.369(4) . ?
C24 C23 1.379(4) . ?
C24 H24 0.9300 . ?
C9 H9 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C25 H25 0.9300 . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C31 H31 0.9300 . ?
C23 H23 0.9300 . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C28 C29 1.357(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17' H17D 0.9600 . ?
C17' H17E 0.9600 . ?
C17' H17F 0.9600 . ?
C18' H18D 0.9600 . ?
C18' H18E 0.9600 . ?
C18' H18F 0.9600 . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C4 C3B C2 106.4(3) . . ?
C4 C3B H3BA 110.5 . . ?
C2 C3B H3BA 110.5 . . ?
C4 C3B H3BB 110.5 . . ?
C2 C3B H3BB 110.5 . . ?
H3BA C3B H3BB 108.6 . . ?
C29 C30 C31 122.2(3) . . ?
C29 C30 H30 118.9 . . ?
C31 C30 H30 118.9 . . ?
C1 Cu1 S1 140.35(5) . . ?
C1 Cu1 S2 139.15(5) . . ?
S1 Cu1 S2 76.537(19) . . ?
C33 S1 Cu1 82.83(6) . . ?
C33 S2 Cu1 82.74(6) . . ?
C1 N1 C5 121.71(13) . . ?
C1 N1 C4 116.57(13) . . ?
C5 N1 C4 121.71(12) . . ?
C33 N2 C32 126.55(14) . . ?
C33 N2 C21 126.51(14) . . ?
C32 N2 C21 106.83(13) . . ?
N1 C1 C2 108.43(13) . . ?
N1 C1 Cu1 129.19(12) . . ?
C2 C1 Cu1 122.38(11) . . ?
N2 C33 S2 122.86(13) . . ?
N2 C33 S1 122.41(13) . . ?
S2 C33 S1 114.63(9) . . ?
C20B C4 C19A 109.2(8) . . ?
C20B C4 N1 110.0(10) . . ?
C19A C4 N1 112.1(8) . . ?
C19B C4 N1 112.1(7) . . ?
C19B C4 C20A 109.1(7) . . ?
N1 C4 C20A 110.7(8) . . ?
C19B C4 C3B 114.1(5) . . ?
N1 C4 C3B 100.9(2) . . ?
C20A C4 C3B 109.7(5) . . ?
C20B C4 C3A 115.1(7) . . ?
C19A C4 C3A 110.6(5) . . ?
N1 C4 C3A 99.6(3) . . ?
C10 C11 C12 110.21(14) . . ?
C10 C11 C13 113.00(16) . . ?
C12 C11 C13 109.40(16) . . ?
C10 C11 H11 108.0 . . ?
C12 C11 H11 108.0 . . ?
C13 C11 H11 108.0 . . ?
C10 C5 C6 122.33(15) . . ?
C10 C5 N1 119.47(15) . . ?
C6 C5 N1 118.15(15) . . ?
C5 C10 C9 117.33(17) . . ?
C5 C10 C11 123.78(14) . . ?
C9 C10 C11 118.72(16) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C26 120.28(17) . . ?
C22 C21 N2 131.28(16) . . ?
C26 C21 N2 108.42(16) . . ?
C31 C32 C27 120.38(18) . . ?
C31 C32 N2 131.42(16) . . ?
C27 C32 N2 108.16(17) . . ?
C7 C6 C5 116.94(18) . . ?
C7 C6 C14 119.42(17) . . ?
C5 C6 C14 123.42(15) . . ?
C21 C22 C23 118.3(2) . . ?
C21 C22 H22 120.9 . . ?
C23 C22 H22 120.9 . . ?
C8 C7 C6 121.95(18) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C1 C2 C18 112.8(2) . . ?
C1 C2 C17' 109.3(3) . . ?
C1 C2 C3A 104.8(3) . . ?
C17' C2 C3A 113.2(3) . . ?
C1 C2 C18' 107.5(3) . . ?
C17' C2 C18' 109.5(3) . . ?
C3A C2 C18' 112.2(3) . . ?
C1 C2 C3B 104.6(2) . . ?
C18 C2 C3B 112.9(3) . . ?
C1 C2 C17 105.7(2) . . ?
C18 C2 C17 109.7(3) . . ?
C3B C2 C17 110.9(3) . . ?
C28 C27 C32 120.4(2) . . ?
C28 C27 C26 131.2(2) . . ?
C32 C27 C26 108.37(16) . . ?
C7 C8 C9 119.88(17) . . ?
C7 C8 H8 120.1 . . ?
C9 C8 H8 120.1 . . ?
C6 C14 C15 110.32(16) . . ?
C6 C14 C16 113.01(16) . . ?
C15 C14 C16 109.88(16) . . ?
C6 C14 H14 107.8 . . ?
C15 C14 H14 107.8 . . ?
C16 C14 H14 107.8 . . ?
C21 C26 C25 120.2(2) . . ?
C21 C26 C27 108.18(16) . . ?
C25 C26 C27 131.6(2) . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C8 C9 C10 121.35(19) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C24 C25 C26 119.3(2) . . ?
C24 C25 H25 120.4 . . ?
C26 C25 H25 120.4 . . ?
C4 C19B H19A 109.5 . . ?
C4 C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C4 C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C32 C31 C30 117.6(2) . . ?
C32 C31 H31 121.2 . . ?
C30 C31 H31 121.2 . . ?
C24 C23 C22 121.7(2) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C4 C20B H20A 109.5 . . ?
C4 C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C4 C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C29 C28 C27 119.2(2) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 120.2(2) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C17' H17D 109.5 . . ?
C2 C17' H17E 109.5 . . ?
H17D C17' H17E 109.5 . . ?
C2 C17' H17F 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 109.5 . . ?
C2 C18' H18D 109.5 . . ?
C2 C18' H18E 109.5 . . ?
H18D C18' H18E 109.5 . . ?
C2 C18' H18F 109.5 . . ?
H18D C18' H18F 109.5 . . ?
H18E C18' H18F 109.5 . . ?
C2 C3A C4 107.3(4) . . ?
C2 C3A H3AA 110.3 . . ?
C4 C3A H3AA 110.3 . . ?
C2 C3A H3AB 110.3 . . ?
C4 C3A H3AB 110.3 . . ?
H3AA C3A H3AB 108.5 . . ?
C4 C19A H19D 109.5 . . ?
C4 C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C4 C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C4 C20A H20D 109.5 . . ?
C4 C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C4 C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 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
C5 N1 C1 C2 -175.61(14) . . . . ?
C4 N1 C1 C2 3.50(19) . . . . ?
C5 N1 C1 Cu1 3.4(2) . . . . ?
C4 N1 C1 Cu1 -177.46(12) . . . . ?
S1 Cu1 C1 N1 -102.75(15) . . . . ?
S2 Cu1 C1 N1 110.37(14) . . . . ?
S1 Cu1 C1 C2 76.17(15) . . . . ?
S2 Cu1 C1 C2 -70.71(15) . . . . ?
C32 N2 C33 S2 176.14(12) . . . . ?
C21 N2 C33 S2 0.7(2) . . . . ?
C32 N2 C33 S1 0.0(2) . . . . ?
C21 N2 C33 S1 -175.44(12) . . . . ?
Cu1 S2 C33 N2 -159.89(13) . . . . ?
Cu1 S2 C33 S1 16.50(8) . . . . ?
Cu1 S1 C33 N2 159.86(13) . . . . ?
Cu1 S1 C33 S2 -16.54(8) . . . . ?
C1 N1 C4 C20B 107.8(6) . . . . ?
C5 N1 C4 C20B -73.1(6) . . . . ?
C1 N1 C4 C19A -130.6(5) . . . . ?
C5 N1 C4 C19A 48.5(5) . . . . ?
C1 N1 C4 C19B -113.9(4) . . . . ?
C5 N1 C4 C19B 65.2(4) . . . . ?
C1 N1 C4 C20A 124.0(4) . . . . ?
C5 N1 C4 C20A -56.9(4) . . . . ?
C1 N1 C4 C3B 7.9(2) . . . . ?
C5 N1 C4 C3B -173.0(2) . . . . ?
C1 N1 C4 C3A -13.5(3) . . . . ?
C5 N1 C4 C3A 165.6(2) . . . . ?
C2 C3B C4 C19B 105.0(7) . . . . ?
C2 C3B C4 N1 -15.4(3) . . . . ?
C2 C3B C4 C20A -132.2(8) . . . . ?
C1 N1 C5 C10 -88.24(19) . . . . ?
C4 N1 C5 C10 92.69(18) . . . . ?
C1 N1 C5 C6 89.19(19) . . . . ?
C4 N1 C5 C6 -89.88(18) . . . . ?
C6 C5 C10 C9 4.6(2) . . . . ?
N1 C5 C10 C9 -178.08(14) . . . . ?
C6 C5 C10 C11 -170.48(15) . . . . ?
N1 C5 C10 C11 6.8(2) . . . . ?
C12 C11 C10 C5 109.71(18) . . . . ?
C13 C11 C10 C5 -127.55(17) . . . . ?
C12 C11 C10 C9 -65.31(19) . . . . ?
C13 C11 C10 C9 57.4(2) . . . . ?
C33 N2 C21 C22 -7.6(3) . . . . ?
C32 N2 C21 C22 176.21(18) . . . . ?
C33 N2 C21 C26 174.10(15) . . . . ?
C32 N2 C21 C26 -2.09(17) . . . . ?
C33 N2 C32 C31 8.6(3) . . . . ?
C21 N2 C32 C31 -175.2(2) . . . . ?
C33 N2 C32 C27 -173.97(15) . . . . ?
C21 N2 C32 C27 2.23(17) . . . . ?
C10 C5 C6 C7 -5.3(2) . . . . ?
N1 C5 C6 C7 177.38(14) . . . . ?
C10 C5 C6 C14 169.38(15) . . . . ?
N1 C5 C6 C14 -8.0(2) . . . . ?
C26 C21 C22 C23 -0.9(3) . . . . ?
N2 C21 C22 C23 -179.07(18) . . . . ?
C5 C6 C7 C8 2.0(3) . . . . ?
C14 C6 C7 C8 -172.86(16) . . . . ?
N1 C1 C2 C18 -136.4(2) . . . . ?
Cu1 C1 C2 C18 44.5(3) . . . . ?
N1 C1 C2 C17' 130.2(3) . . . . ?
Cu1 C1 C2 C17' -49.0(3) . . . . ?
N1 C1 C2 C3A 8.5(3) . . . . ?
Cu1 C1 C2 C3A -170.6(2) . . . . ?
N1 C1 C2 C18' -111.1(3) . . . . ?
Cu1 C1 C2 C18' 69.8(3) . . . . ?
N1 C1 C2 C3B -13.3(2) . . . . ?
Cu1 C1 C2 C3B 167.53(18) . . . . ?
N1 C1 C2 C17 103.7(2) . . . . ?
Cu1 C1 C2 C17 -75.4(2) . . . . ?
C4 C3B C2 C1 18.0(3) . . . . ?
C4 C3B C2 C18 140.9(3) . . . . ?
C4 C3B C2 C17 -95.5(3) . . . . ?
C31 C32 C27 C28 -2.0(3) . . . . ?
N2 C32 C27 C28 -179.79(16) . . . . ?
C31 C32 C27 C26 176.23(18) . . . . ?
N2 C32 C27 C26 -1.54(19) . . . . ?
C6 C7 C8 C9 1.7(3) . . . . ?
C7 C6 C14 C15 68.7(2) . . . . ?
C5 C6 C14 C15 -105.79(18) . . . . ?
C7 C6 C14 C16 -54.7(2) . . . . ?
C5 C6 C14 C16 130.76(18) . . . . ?
C22 C21 C26 C25 1.0(3) . . . . ?
N2 C21 C26 C25 179.50(16) . . . . ?
C22 C21 C26 C27 -177.35(16) . . . . ?
N2 C21 C26 C27 1.17(19) . . . . ?
C28 C27 C26 C21 178.23(19) . . . . ?
C32 C27 C26 C21 0.2(2) . . . . ?
C28 C27 C26 C25 0.2(3) . . . . ?
C32 C27 C26 C25 -177.83(19) . . . . ?
C7 C8 C9 C10 -2.5(3) . . . . ?
C5 C10 C9 C8 -0.6(2) . . . . ?
C11 C10 C9 C8 174.70(16) . . . . ?
C23 C24 C25 C26 -0.3(3) . . . . ?
C21 C26 C25 C24 -0.3(3) . . . . ?
C27 C26 C25 C24 177.5(2) . . . . ?
C27 C32 C31 C30 1.5(3) . . . . ?
N2 C32 C31 C30 178.7(2) . . . . ?
C29 C30 C31 C32 -0.2(4) . . . . ?
C25 C24 C23 C22 0.4(4) . . . . ?
C21 C22 C23 C24 0.3(3) . . . . ?
C32 C27 C28 C29 1.1(3) . . . . ?
C26 C27 C28 C29 -176.7(2) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
C31 C30 C29 C28 -0.8(4) . . . . ?
C1 C2 C3A C4 -16.7(3) . . . . ?
C17' C2 C3A C4 -135.8(3) . . . . ?
C18' C2 C3A C4 99.6(4) . . . . ?
C20B C4 C3A C2 -100.0(10) . . . . ?
C19A C4 C3A C2 135.6(9) . . . . ?
N1 C4 C3A C2 17.5(3) . . . . ?

_refine_diff_density_max         0.632
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.053


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: layering CH2Cl2 solution with hexane'
####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1915488'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-06-02 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H66 Cu N3'
_chemical_formula_sum            'C45 H66 Cu N3'
_chemical_formula_weight         712.54

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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.
;

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

_cell_length_a                   11.8424(2)
_cell_length_b                   13.8008(4)
_cell_length_c                   15.1018(4)
_cell_angle_alpha                110.681(2)
_cell_angle_beta                 93.732(2)
_cell_angle_gamma                111.814(2)
_cell_volume                     2088.29(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    8116
_cell_measurement_theta_min      3.5610
_cell_measurement_theta_max      31.8690

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_F_000             772
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.230
_exptl_absorpt_coefficient_mu    0.555
_shelx_estimated_absorpt_T_min   0.821
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92522
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            20795
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.960
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10073
_reflns_number_gt                8578
_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, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_cell_refinement       
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_data_reduction        
;                                                              
CrysAlisPro, Agilent Technologies,                             
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)      
(compiled Aug 13 2014,18:06:01)                                
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0450P)²+0.8400P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     'direct methods'
_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         10073
_refine_ls_number_parameters     524
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0424
_refine_ls_wR_factor_ref         0.1054
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.034
_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 0.79237(2) 0.07456(2) 0.22379(2) 0.01962(7) Uani 1 1 d . . . . .
N2 N 0.87893(13) 0.21745(12) 0.32652(10) 0.0183(3) Uani 1 1 d . . . . .
C9 C 0.6498(2) -0.22892(17) 0.32870(14) 0.0332(4) Uani 1 1 d . . . . .
H9A H 0.696999 -0.256968 0.355270 0.040 Uiso 1 1 calc R U . . .
C1 C 0.69933(16) -0.06266(14) 0.11606(12) 0.0202(3) Uani 1 1 d D . . . .
C33 C 0.98549(15) 0.28696(14) 0.31391(12) 0.0187(3) Uani 1 1 d . . . . .
H33A H 1.030138 0.360170 0.362233 0.022 Uiso 1 1 calc R U . . .
N1 N 0.61605(14) -0.15583(12) 0.11697(10) 0.0219(3) Uani 1 1 d D . . . .
N3 N 1.02821(14) 0.25566(12) 0.23693(10) 0.0213(3) Uani 1 1 d . . . . .
C21 C 0.83459(15) 0.26531(14) 0.40936(12) 0.0194(3) Uani 1 1 d . . . . .
C22 C 0.79997(16) 0.35535(14) 0.41927(12) 0.0220(3) Uani 1 1 d . . . . .
C27 C 0.85574(18) 0.11939(15) 0.46785(13) 0.0251(4) Uani 1 1 d . . . . .
H27A H 0.820784 0.064440 0.399941 0.030 Uiso 1 1 calc R U . . .
C5 C 0.59772(17) -0.16970(14) 0.20696(12) 0.0231(4) Uani 1 1 d . . . . .
C35 C 1.25700(17) 0.35037(16) 0.29051(13) 0.0255(4) Uani 1 1 d . . . . .
C34 C 1.14509(16) 0.33307(14) 0.23474(12) 0.0218(3) Uani 1 1 d . . . . .
C26 C 0.82284(16) 0.21943(15) 0.48023(12) 0.0225(3) Uani 1 1 d . . . . .
C2B C 0.6972(10) -0.0833(11) 0.0103(7) 0.0236(10) Uani 0.5 1 d D . P A 2
C30 C 0.80081(17) 0.40086(16) 0.34099(13) 0.0257(4) Uani 1 1 d . . . . .
H30A H 0.831182 0.359119 0.288380 0.031 Uiso 1 1 calc R U . . .
C4B C 0.5316(10) -0.2512(12) 0.0204(7) 0.0245(13) Uani 0.5 1 d D . P A 2
C23 C 0.75942(18) 0.40097(16) 0.50255(13) 0.0283(4) Uani 1 1 d . . . . .
H23A H 0.737152 0.460856 0.510128 0.034 Uiso 1 1 calc R U . . .
C6 C 0.51099(17) -0.13864(16) 0.25428(13) 0.0261(4) Uani 1 1 d . . . . .
C11 C 0.78106(19) -0.22774(17) 0.20367(14) 0.0309(4) Uani 1 1 d . . . . .
H11A H 0.770214 -0.230022 0.137965 0.037 Uiso 1 1 calc R U . . .
C25 C 0.78214(18) 0.26886(16) 0.56165(13) 0.0288(4) Uani 1 1 d . . . . .
H25A H 0.775298 0.240140 0.609232 0.035 Uiso 1 1 calc R U . . .
C39 C 1.14907(19) 0.38933(17) 0.17246(14) 0.0304(4) Uani 1 1 d D . . . .
C36 C 1.37011(18) 0.42575(17) 0.28365(14) 0.0331(4) Uani 1 1 d . . . . .
H36A H 1.444316 0.438605 0.320549 0.040 Uiso 1 1 calc R U . . .
C7 C 0.49259(19) -0.15962(18) 0.33748(14) 0.0338(4) Uani 1 1 d . . . . .
H7A H 0.433998 -0.141623 0.369576 0.041 Uiso 1 1 calc R U . . .
C10 C 0.67286(18) -0.21093(15) 0.24491(13) 0.0269(4) Uani 1 1 d . . . . .
C14 C 0.44393(18) -0.07553(17) 0.22519(14) 0.0290(4) Uani 1 1 d . . . . .
H14A H 0.460578 -0.074353 0.162772 0.035 Uiso 1 1 calc R U . . .
C8 C 0.5593(2) -0.20627(19) 0.37282(15) 0.0385(5) Uani 1 1 d . . . . .
H8A H 0.543081 -0.222515 0.426644 0.046 Uiso 1 1 calc R U . . .
C24 C 0.75158(19) 0.35958(17) 0.57370(14) 0.0316(4) Uani 1 1 d . . . . .
H24A H 0.726040 0.392221 0.629226 0.038 Uiso 1 1 calc R U . . .
C28 C 0.8008(2) 0.05627(18) 0.53155(15) 0.0340(4) Uani 1 1 d . . . . .
H28A H 0.712864 0.036565 0.522579 0.051 Uiso 1 1 calc R U . . .
H28B H 0.841139 0.104853 0.598555 0.051 Uiso 1 1 calc R U . . .
H28C H 0.814007 -0.012066 0.513317 0.051 Uiso 1 1 calc R U . . .
C37 C 1.3742(2) 0.48155(17) 0.22336(15) 0.0376(5) Uani 1 1 d . . . . .
H37A H 1.450624 0.531704 0.220105 0.045 Uiso 1 1 calc R U . . .
C43 C 1.25112(19) 0.28463(18) 0.35377(14) 0.0316(4) Uani 1 1 d . . . . .
H43A H 1.183980 0.288056 0.387680 0.038 Uiso 1 1 calc R U . . .
C29 C 0.99705(19) 0.15684(18) 0.48712(15) 0.0335(4) Uani 1 1 d . . . . .
H29A H 1.030628 0.189064 0.442641 0.050 Uiso 1 1 calc R U . . .
H29B H 1.014552 0.091876 0.478253 0.050 Uiso 1 1 calc R U . . .
H29C H 1.034646 0.213079 0.552572 0.050 Uiso 1 1 calc R U . . .
C16 C 0.3021(2) -0.1342(2) 0.21263(16) 0.0413(5) Uani 1 1 d . . . . .
H16A H 0.271242 -0.212981 0.168545 0.062 Uiso 1 1 calc R U . . .
H16B H 0.263106 -0.096867 0.187005 0.062 Uiso 1 1 calc R U . . .
H16C H 0.283128 -0.129308 0.274478 0.062 Uiso 1 1 calc R U . . .
C17A C 0.6666(13) -0.0036(15) -0.0157(19) 0.038(2) Uani 0.5 1 d D . P A 1
H17A H 0.580349 -0.026025 -0.012879 0.057 Uiso 0.5 1 calc R U P A 1
H17B H 0.674596 -0.012323 -0.080653 0.057 Uiso 0.5 1 calc R U P A 1
H17C H 0.714228 0.074807 0.028343 0.057 Uiso 0.5 1 calc R U P A 1
C17B C 0.6973(14) 0.0172(15) -0.0102(18) 0.038(2) Uani 0.5 1 d D . P A 2
H17D H 0.623281 0.027385 0.002694 0.057 Uiso 0.5 1 calc R U P A 2
H17E H 0.699203 0.002205 -0.077067 0.057 Uiso 0.5 1 calc R U P A 2
H17F H 0.769622 0.085261 0.030823 0.057 Uiso 0.5 1 calc R U P A 2
C15 C 0.4964(2) 0.04817(19) 0.30040(17) 0.0409(5) Uani 1 1 d . . . . .
H15A H 0.584643 0.084641 0.305675 0.061 Uiso 1 1 calc R U . . .
H15B H 0.481253 0.049090 0.362309 0.061 Uiso 1 1 calc R U . . .
H15C H 0.456241 0.088404 0.280409 0.061 Uiso 1 1 calc R U . . .
C20B C 0.535(2) -0.364(2) 0.012(2) 0.034(2) Uani 0.5 1 d D . P A 2
H20A H 0.619872 -0.353176 0.025264 0.051 Uiso 0.5 1 calc R U P A 2
H20B H 0.493869 -0.420813 -0.053295 0.051 Uiso 0.5 1 calc R U P A 2
H20C H 0.492418 -0.388596 0.056976 0.051 Uiso 0.5 1 calc R U P A 2
C12 C 0.9051(2) -0.12606(19) 0.26470(16) 0.0373(5) Uani 1 1 d . . . . .
H12A H 0.903531 -0.056973 0.264789 0.056 Uiso 1 1 calc R U . . .
H12B H 0.972567 -0.137168 0.237366 0.056 Uiso 1 1 calc R U . . .
H12C H 0.916805 -0.120412 0.330140 0.056 Uiso 1 1 calc R U . . .
C38 C 1.2652(2) 0.46312(18) 0.16788(16) 0.0376(5) Uani 1 1 d . . . . .
H38A H 1.268888 0.500372 0.126724 0.045 Uiso 1 1 calc R U . . .
C40B C 1.0256(10) 0.3624(12) 0.1071(8) 0.036(3) Uani 0.5 1 d D . P B 2
H40A H 0.958172 0.300286 0.114826 0.043 Uiso 0.5 1 calc R U P B 2
C44 C 1.3702(2) 0.3341(3) 0.43181(18) 0.0520(6) Uani 1 1 d . . . . .
H44A H 1.393695 0.414030 0.468814 0.078 Uiso 1 1 calc R U . . .
H44B H 1.436231 0.324517 0.401379 0.078 Uiso 1 1 calc R U . . .
H44C H 1.355303 0.294958 0.474195 0.078 Uiso 1 1 calc R U . . .
C45 C 1.2149(2) 0.1586(2) 0.29110(17) 0.0452(6) Uani 1 1 d . . . . .
H45A H 1.135986 0.126852 0.246711 0.068 Uiso 1 1 calc R U . . .
H45B H 1.208468 0.117977 0.332031 0.068 Uiso 1 1 calc R U . . .
H45C H 1.277558 0.151820 0.255167 0.068 Uiso 1 1 calc R U . . .
C13 C 0.7856(3) -0.3400(2) 0.19603(18) 0.0480(6) Uani 1 1 d . . . . .
H13A H 0.707105 -0.402802 0.158654 0.072 Uiso 1 1 calc R U . . .
H13B H 0.801488 -0.337985 0.259955 0.072 Uiso 1 1 calc R U . . .
H13C H 0.851106 -0.349440 0.164711 0.072 Uiso 1 1 calc R U . . .
C32 C 0.8869(3) 0.5269(2) 0.3790(2) 0.0624(8) Uani 1 1 d . . . . .
H32A H 0.968199 0.540035 0.409046 0.094 Uiso 1 1 calc R U . . .
H32B H 0.853919 0.570174 0.425866 0.094 Uiso 1 1 calc R U . . .
H32C H 0.893090 0.550312 0.326019 0.094 Uiso 1 1 calc R U . . .
C31 C 0.6696(2) 0.3816(3) 0.2987(2) 0.0641(8) Uani 1 1 d . . . . .
H31A H 0.673472 0.413576 0.251291 0.096 Uiso 1 1 calc R U . . .
H31B H 0.635991 0.418005 0.349840 0.096 Uiso 1 1 calc R U . . .
H31C H 0.616829 0.301100 0.268376 0.096 Uiso 1 1 calc R U . . .
C18B C 0.8192(7) -0.0934(6) -0.0034(6) 0.0484(18) Uani 0.5 1 d D . P A 2
H18A H 0.818828 -0.157821 0.007780 0.073 Uiso 0.5 1 calc R U P A 2
H18B H 0.887911 -0.025031 0.041820 0.073 Uiso 0.5 1 calc R U P A 2
H18C H 0.827720 -0.103866 -0.068538 0.073 Uiso 0.5 1 calc R U P A 2
C19B C 0.3924(7) -0.2831(7) 0.0140(5) 0.0389(15) Uani 0.5 1 d D . P A 2
H19A H 0.376517 -0.217279 0.023095 0.058 Uiso 0.5 1 calc R U P A 2
H19B H 0.367312 -0.309491 0.063495 0.058 Uiso 0.5 1 calc R U P A 2
H19C H 0.345880 -0.342612 -0.048758 0.058 Uiso 0.5 1 calc R U P A 2
C3A C 0.6355(5) -0.2083(4) -0.0478(3) 0.0317(8) Uani 0.5 1 d D . P A 1
H3AA H 0.584948 -0.220130 -0.107090 0.038 Uiso 0.5 1 calc R U P A 1
H3AB H 0.688410 -0.248252 -0.064988 0.038 Uiso 0.5 1 calc R U P A 1
C41 C 1.0268(15) 0.3255(10) -0.0001(8) 0.060(3) Uani 0.5 1 d D . P B 2
H41A H 1.042006 0.258107 -0.022352 0.090 Uiso 0.5 1 calc R U P B 2
H41B H 1.091530 0.385705 -0.009413 0.090 Uiso 0.5 1 calc R U P B 2
H41C H 0.947483 0.309244 -0.036360 0.090 Uiso 0.5 1 calc R U P B 2
C42 C 0.9989(10) 0.4679(9) 0.1432(8) 0.059(2) Uani 0.5 1 d D . P B 2
H42A H 1.000481 0.491619 0.211350 0.088 Uiso 0.5 1 calc R U P B 2
H42B H 0.918002 0.450016 0.108356 0.088 Uiso 0.5 1 calc R U P B 2
H42C H 1.061213 0.528531 0.132611 0.088 Uiso 0.5 1 calc R U P B 2
C3B C 0.5816(5) -0.1952(4) -0.0486(3) 0.0317(8) Uani 0.5 1 d D . P A 2
H3BA H 0.518336 -0.179863 -0.077667 0.038 Uiso 0.5 1 calc R U P A 2
H3BB H 0.603675 -0.245851 -0.100182 0.038 Uiso 0.5 1 calc R U P A 2
C42' C 1.0374(12) 0.4959(10) 0.1245(9) 0.074(3) Uani 0.5 1 d D . P B 1
H42D H 1.060519 0.549324 0.191127 0.111 Uiso 0.5 1 calc R U P B 1
H42E H 0.956297 0.483874 0.095034 0.111 Uiso 0.5 1 calc R U P B 1
H42F H 1.097374 0.525766 0.090287 0.111 Uiso 0.5 1 calc R U P B 1
C41' C 1.0009(15) 0.2940(11) 0.0160(9) 0.073(4) Uani 0.5 1 d D . P B 1
H41D H 0.979258 0.219776 0.016172 0.110 Uiso 0.5 1 calc R U P B 1
H41E H 1.071254 0.312900 -0.013106 0.110 Uiso 0.5 1 calc R U P B 1
H41F H 0.931251 0.293516 -0.020687 0.110 Uiso 0.5 1 calc R U P B 1
C40A C 1.0342(11) 0.3822(11) 0.1197(9) 0.045(3) Uani 0.5 1 d D . P B 1
H40B H 0.966931 0.351815 0.150268 0.054 Uiso 0.5 1 calc R U P B 1
C19A C 0.4211(7) -0.2585(7) -0.0062(5) 0.0367(15) Uani 0.5 1 d D . P A 1
H19D H 0.376663 -0.316769 -0.069906 0.055 Uiso 0.5 1 calc R U P A 1
H19E H 0.427253 -0.186097 -0.003565 0.055 Uiso 0.5 1 calc R U P A 1
H19F H 0.377120 -0.276429 0.041099 0.055 Uiso 0.5 1 calc R U P A 1
C4A C 0.5521(10) -0.2523(12) 0.0155(7) 0.0245(13) Uani 0.5 1 d D . P A 1
C20A C 0.559(2) -0.362(2) 0.004(2) 0.034(2) Uani 0.5 1 d . . P A 1
H20D H 0.502633 -0.421719 -0.055526 0.051 Uiso 0.5 1 calc R U P A 1
H20E H 0.535166 -0.379766 0.057721 0.051 Uiso 0.5 1 calc R U P A 1
H20F H 0.642352 -0.353887 0.002117 0.051 Uiso 0.5 1 calc R U P A 1
C18A C 0.8536(6) -0.0446(5) 0.0091(6) 0.0343(14) Uani 0.5 1 d D . P A 1
H18D H 0.885144 -0.088172 0.032262 0.051 Uiso 0.5 1 calc R U P A 1
H18E H 0.900461 0.035294 0.049248 0.051 Uiso 0.5 1 calc R U P A 1
H18F H 0.861459 -0.059226 -0.056725 0.051 Uiso 0.5 1 calc R U P A 1
C2A C 0.7157(10) -0.0795(11) 0.0130(7) 0.0236(10) Uani 0.5 1 d D . 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 N2 1.8645(14) . ?
Cu1 C1 1.8673(17) . ?
N2 C33 1.345(2) . ?
N2 C21 1.427(2) . ?
C9 C8 1.373(3) . ?
C9 C10 1.398(3) . ?
C9 H9A 0.9300 . ?
C1 N1 1.303(2) . ?
C1 C2B 1.517(10) . ?
C1 C2A 1.527(10) . ?
C33 N3 1.296(2) . ?
C33 H33A 0.9300 . ?
N1 C5 1.457(2) . ?
N1 C4B 1.528(10) . ?
N1 C4A 1.534(10) . ?
N3 C34 1.411(2) . ?
C21 C22 1.411(2) . ?
C21 C26 1.414(2) . ?
C22 C23 1.397(2) . ?
C22 C30 1.521(2) . ?
C27 C26 1.523(2) . ?
C27 C29 1.530(3) . ?
C27 C28 1.536(2) . ?
C27 H27A 0.9800 . ?
C5 C6 1.399(3) . ?
C5 C10 1.409(3) . ?
C35 C36 1.395(3) . ?
C35 C34 1.414(3) . ?
C35 C43 1.521(3) . ?
C34 C39 1.409(3) . ?
C26 C25 1.392(2) . ?
C2B C18B 1.523(11) . ?
C2B C17B 1.523(10) . ?
C2B C3B 1.533(10) . ?
C30 C32 1.515(3) . ?
C30 C31 1.529(3) . ?
C30 H30A 0.9800 . ?
C4B C19B 1.526(10) . ?
C4B C20B 1.529(17) . ?
C4B C3B 1.530(11) . ?
C23 C24 1.377(3) . ?
C23 H23A 0.9300 . ?
C6 C7 1.398(2) . ?
C6 C14 1.524(3) . ?
C11 C10 1.519(3) . ?
C11 C13 1.534(3) . ?
C11 C12 1.535(3) . ?
C11 H11A 0.9800 . ?
C25 C24 1.384(3) . ?
C25 H25A 0.9300 . ?
C39 C38 1.398(3) . ?
C39 C40A 1.483(10) . ?
C39 C40B 1.548(8) . ?
C36 C37 1.377(3) . ?
C36 H36A 0.9300 . ?
C7 C8 1.374(3) . ?
C7 H7A 0.9300 . ?
C14 C15 1.530(3) . ?
C14 C16 1.534(3) . ?
C14 H14A 0.9800 . ?
C8 H8A 0.9300 . ?
C24 H24A 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C37 C38 1.378(3) . ?
C37 H37A 0.9300 . ?
C43 C45 1.528(3) . ?
C43 C44 1.531(3) . ?
C43 H43A 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17A C2A 1.537(11) . ?
C17A H17A 0.9600 . ?
C17A H17B 0.9600 . ?
C17A H17C 0.9600 . ?
C17B H17D 0.9600 . ?
C17B H17E 0.9600 . ?
C17B H17F 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C20B H20A 0.9600 . ?
C20B H20B 0.9600 . ?
C20B H20C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C38 H38A 0.9300 . ?
C40B C41 1.519(10) . ?
C40B C42 1.524(10) . ?
C40B H40A 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C18B H18A 0.9600 . ?
C18B H18B 0.9600 . ?
C18B H18C 0.9600 . ?
C19B H19A 0.9600 . ?
C19B H19B 0.9600 . ?
C19B H19C 0.9600 . ?
C3A C4A 1.531(10) . ?
C3A C2A 1.544(11) . ?
C3A H3AA 0.9700 . ?
C3A H3AB 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C3B H3BA 0.9700 . ?
C3B H3BB 0.9700 . ?
C42' C40A 1.531(10) . ?
C42' H42D 0.9600 . ?
C42' H42E 0.9600 . ?
C42' H42F 0.9600 . ?
C41' C40A 1.519(11) . ?
C41' H41D 0.9600 . ?
C41' H41E 0.9600 . ?
C41' H41F 0.9600 . ?
C40A H40B 0.9800 . ?
C19A C4A 1.529(11) . ?
C19A H19D 0.9600 . ?
C19A H19E 0.9600 . ?
C19A H19F 0.9600 . ?
C4A C20A 1.488(18) . ?
C20A H20D 0.9600 . ?
C20A H20E 0.9600 . ?
C20A H20F 0.9600 . ?
C18A C2A 1.533(10) . ?
C18A H18D 0.9600 . ?
C18A H18E 0.9600 . ?
C18A H18F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 C1 175.09(7) . . ?
C33 N2 C21 117.23(14) . . ?
C33 N2 Cu1 115.81(11) . . ?
C21 N2 Cu1 126.29(11) . . ?
C8 C9 C10 121.75(19) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
N1 C1 C2B 106.9(4) . . ?
N1 C1 C2A 111.0(4) . . ?
N1 C1 Cu1 126.45(12) . . ?
C2B C1 Cu1 126.4(4) . . ?
C2A C1 Cu1 122.6(4) . . ?
N3 C33 N2 122.42(15) . . ?
N3 C33 H33A 118.8 . . ?
N2 C33 H33A 118.8 . . ?
C1 N1 C5 122.17(14) . . ?
C1 N1 C4B 118.5(5) . . ?
C5 N1 C4B 119.3(5) . . ?
C1 N1 C4A 113.6(5) . . ?
C5 N1 C4A 123.8(5) . . ?
C33 N3 C34 117.29(14) . . ?
C22 C21 C26 120.37(15) . . ?
C22 C21 N2 120.47(15) . . ?
C26 C21 N2 119.13(14) . . ?
C23 C22 C21 118.41(16) . . ?
C23 C22 C30 119.31(16) . . ?
C21 C22 C30 122.24(15) . . ?
C26 C27 C29 111.57(15) . . ?
C26 C27 C28 113.71(15) . . ?
C29 C27 C28 109.16(16) . . ?
C26 C27 H27A 107.4 . . ?
C29 C27 H27A 107.4 . . ?
C28 C27 H27A 107.4 . . ?
C6 C5 C10 122.32(16) . . ?
C6 C5 N1 119.95(16) . . ?
C10 C5 N1 117.69(16) . . ?
C36 C35 C34 118.45(18) . . ?
C36 C35 C43 122.03(18) . . ?
C34 C35 C43 119.50(16) . . ?
C39 C34 N3 118.77(16) . . ?
C39 C34 C35 120.27(17) . . ?
N3 C34 C35 120.90(16) . . ?
C25 C26 C21 118.35(16) . . ?
C25 C26 C27 121.18(16) . . ?
C21 C26 C27 120.47(14) . . ?
C1 C2B C18B 103.4(8) . . ?
C1 C2B C17B 111.9(12) . . ?
C18B C2B C17B 109.0(10) . . ?
C1 C2B C3B 105.8(7) . . ?
C18B C2B C3B 113.0(9) . . ?
C17B C2B C3B 113.3(10) . . ?
C32 C30 C22 111.85(17) . . ?
C32 C30 C31 109.2(2) . . ?
C22 C30 C31 111.38(17) . . ?
C32 C30 H30A 108.1 . . ?
C22 C30 H30A 108.1 . . ?
C31 C30 H30A 108.1 . . ?
C19B C4B N1 114.5(8) . . ?
C19B C4B C20B 99.8(12) . . ?
N1 C4B C20B 109.4(15) . . ?
C19B C4B C3B 112.4(9) . . ?
N1 C4B C3B 99.6(7) . . ?
C20B C4B C3B 121.9(12) . . ?
C24 C23 C22 121.74(17) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C7 C6 C5 117.36(17) . . ?
C7 C6 C14 118.56(17) . . ?
C5 C6 C14 123.89(16) . . ?
C10 C11 C13 112.84(17) . . ?
C10 C11 C12 110.29(16) . . ?
C13 C11 C12 110.24(18) . . ?
C10 C11 H11A 107.8 . . ?
C13 C11 H11A 107.8 . . ?
C12 C11 H11A 107.8 . . ?
C24 C25 C26 121.80(17) . . ?
C24 C25 H25A 119.1 . . ?
C26 C25 H25A 119.1 . . ?
C38 C39 C34 118.77(19) . . ?
C38 C39 C40A 118.9(5) . . ?
C34 C39 C40A 122.1(5) . . ?
C38 C39 C40B 122.1(5) . . ?
C34 C39 C40B 119.1(5) . . ?
C37 C36 C35 121.39(19) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C8 C7 C6 121.38(19) . . ?
C8 C7 H7A 119.3 . . ?
C6 C7 H7A 119.3 . . ?
C9 C10 C5 116.84(18) . . ?
C9 C10 C11 119.76(17) . . ?
C5 C10 C11 123.25(16) . . ?
C6 C14 C15 109.79(16) . . ?
C6 C14 C16 112.46(16) . . ?
C15 C14 C16 110.39(17) . . ?
C6 C14 H14A 108.0 . . ?
C15 C14 H14A 108.0 . . ?
C16 C14 H14A 108.0 . . ?
C9 C8 C7 120.04(18) . . ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
C23 C24 C25 119.25(16) . . ?
C23 C24 H24A 120.4 . . ?
C25 C24 H24A 120.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C36 C37 C38 120.06(19) . . ?
C36 C37 H37A 120.0 . . ?
C38 C37 H37A 120.0 . . ?
C35 C43 C45 110.65(16) . . ?
C35 C43 C44 114.50(19) . . ?
C45 C43 C44 110.43(19) . . ?
C35 C43 H43A 107.0 . . ?
C45 C43 H43A 107.0 . . ?
C44 C43 H43A 107.0 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2A C17A H17A 109.5 . . ?
C2A C17A H17B 109.5 . . ?
H17A C17A H17B 109.5 . . ?
C2A C17A H17C 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C2B C17B H17D 109.5 . . ?
C2B C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C2B C17B H17F 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C4B C20B H20A 109.5 . . ?
C4B C20B H20B 109.5 . . ?
H20A C20B H20B 109.5 . . ?
C4B C20B H20C 109.5 . . ?
H20A C20B H20C 109.5 . . ?
H20B C20B H20C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C37 C38 C39 121.1(2) . . ?
C37 C38 H38A 119.5 . . ?
C39 C38 H38A 119.5 . . ?
C41 C40B C42 110.2(9) . . ?
C41 C40B C39 113.8(9) . . ?
C42 C40B C39 108.3(9) . . ?
C41 C40B H40A 108.1 . . ?
C42 C40B H40A 108.1 . . ?
C39 C40B H40A 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C2B C18B H18A 109.5 . . ?
C2B C18B H18B 109.5 . . ?
H18A C18B H18B 109.5 . . ?
C2B C18B H18C 109.5 . . ?
H18A C18B H18C 109.5 . . ?
H18B C18B H18C 109.5 . . ?
C4B C19B H19A 109.5 . . ?
C4B C19B H19B 109.5 . . ?
H19A C19B H19B 109.5 . . ?
C4B C19B H19C 109.5 . . ?
H19A C19B H19C 109.5 . . ?
H19B C19B H19C 109.5 . . ?
C4A C3A C2A 106.6(7) . . ?
C4A C3A H3AA 110.4 . . ?
C2A C3A H3AA 110.4 . . ?
C4A C3A H3AB 110.4 . . ?
C2A C3A H3AB 110.4 . . ?
H3AA C3A H3AB 108.6 . . ?
C40B C41 H41A 109.5 . . ?
C40B C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40B C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40B C42 H42A 109.5 . . ?
C40B C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40B C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C4B C3B C2B 108.1(6) . . ?
C4B C3B H3BA 110.1 . . ?
C2B C3B H3BA 110.1 . . ?
C4B C3B H3BB 110.1 . . ?
C2B C3B H3BB 110.1 . . ?
H3BA C3B H3BB 108.4 . . ?
C40A C42' H42D 109.5 . . ?
C40A C42' H42E 109.5 . . ?
H42D C42' H42E 109.5 . . ?
C40A C42' H42F 109.5 . . ?
H42D C42' H42F 109.5 . . ?
H42E C42' H42F 109.5 . . ?
C40A C41' H41D 109.5 . . ?
C40A C41' H41E 109.5 . . ?
H41D C41' H41E 109.5 . . ?
C40A C41' H41F 109.5 . . ?
H41D C41' H41F 109.5 . . ?
H41E C41' H41F 109.5 . . ?
C39 C40A C41' 108.6(10) . . ?
C39 C40A C42' 115.7(10) . . ?
C41' C40A C42' 112.4(10) . . ?
C39 C40A H40B 106.5 . . ?
C41' C40A H40B 106.5 . . ?
C42' C40A H40B 106.5 . . ?
C4A C19A H19D 109.5 . . ?
C4A C19A H19E 109.5 . . ?
H19D C19A H19E 109.5 . . ?
C4A C19A H19F 109.5 . . ?
H19D C19A H19F 109.5 . . ?
H19E C19A H19F 109.5 . . ?
C20A C4A C19A 116.0(13) . . ?
C20A C4A C3A 105.1(12) . . ?
C19A C4A C3A 113.2(9) . . ?
C20A C4A N1 114.1(16) . . ?
C19A C4A N1 105.5(9) . . ?
C3A C4A N1 102.3(7) . . ?
C4A C20A H20D 109.5 . . ?
C4A C20A H20E 109.5 . . ?
H20D C20A H20E 109.5 . . ?
C4A C20A H20F 109.5 . . ?
H20D C20A H20F 109.5 . . ?
H20E C20A H20F 109.5 . . ?
C2A C18A H18D 109.5 . . ?
C2A C18A H18E 109.5 . . ?
H18D C18A H18E 109.5 . . ?
C2A C18A H18F 109.5 . . ?
H18D C18A H18F 109.5 . . ?
H18E C18A H18F 109.5 . . ?
C1 C2A C18A 110.8(8) . . ?
C1 C2A C17A 106.8(12) . . ?
C18A C2A C17A 110.2(10) . . ?
C1 C2A C3A 103.9(7) . . ?
C18A C2A C3A 112.1(8) . . ?
C17A C2A C3A 112.8(10) . . ?

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 N2 C33 N3 -173.62(15) . . . . ?
Cu1 N2 C33 N3 -2.4(2) . . . . ?
C2B C1 N1 C5 176.0(6) . . . . ?
C2A C1 N1 C5 169.2(6) . . . . ?
Cu1 C1 N1 C5 -9.3(2) . . . . ?
C2B C1 N1 C4B -6.6(9) . . . . ?
Cu1 C1 N1 C4B 168.0(7) . . . . ?
C2A C1 N1 C4A -3.9(9) . . . . ?
Cu1 C1 N1 C4A 177.6(6) . . . . ?
N2 C33 N3 C34 -175.82(15) . . . . ?
C33 N2 C21 C22 62.8(2) . . . . ?
Cu1 N2 C21 C22 -107.40(16) . . . . ?
C33 N2 C21 C26 -118.79(17) . . . . ?
Cu1 N2 C21 C26 71.04(19) . . . . ?
C26 C21 C22 C23 2.8(3) . . . . ?
N2 C21 C22 C23 -178.76(15) . . . . ?
C26 C21 C22 C30 -174.86(16) . . . . ?
N2 C21 C22 C30 3.6(3) . . . . ?
C1 N1 C5 C6 91.0(2) . . . . ?
C4B N1 C5 C6 -86.4(7) . . . . ?
C4A N1 C5 C6 -96.7(7) . . . . ?
C1 N1 C5 C10 -86.8(2) . . . . ?
C4B N1 C5 C10 95.8(7) . . . . ?
C4A N1 C5 C10 85.5(7) . . . . ?
C33 N3 C34 C39 -108.48(18) . . . . ?
C33 N3 C34 C35 74.4(2) . . . . ?
C36 C35 C34 C39 1.3(3) . . . . ?
C43 C35 C34 C39 -177.16(16) . . . . ?
C36 C35 C34 N3 178.39(15) . . . . ?
C43 C35 C34 N3 -0.1(2) . . . . ?
C22 C21 C26 C25 -3.0(3) . . . . ?
N2 C21 C26 C25 178.57(16) . . . . ?
C22 C21 C26 C27 177.79(16) . . . . ?
N2 C21 C26 C27 -0.6(2) . . . . ?
C29 C27 C26 C25 -105.1(2) . . . . ?
C28 C27 C26 C25 18.9(3) . . . . ?
C29 C27 C26 C21 74.1(2) . . . . ?
C28 C27 C26 C21 -161.92(17) . . . . ?
N1 C1 C2B C18B -108.4(6) . . . . ?
Cu1 C1 C2B C18B 76.9(9) . . . . ?
N1 C1 C2B C17B 134.4(8) . . . . ?
Cu1 C1 C2B C17B -40.3(10) . . . . ?
N1 C1 C2B C3B 10.5(9) . . . . ?
Cu1 C1 C2B C3B -164.1(4) . . . . ?
C23 C22 C30 C32 61.5(2) . . . . ?
C21 C22 C30 C32 -120.9(2) . . . . ?
C23 C22 C30 C31 -61.0(2) . . . . ?
C21 C22 C30 C31 116.6(2) . . . . ?
C1 N1 C4B C19B -120.3(7) . . . . ?
C5 N1 C4B C19B 57.2(12) . . . . ?
C1 N1 C4B C20B 128.7(9) . . . . ?
C5 N1 C4B C20B -53.9(11) . . . . ?
C1 N1 C4B C3B -0.2(10) . . . . ?
C5 N1 C4B C3B 177.2(4) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C30 C22 C23 C24 177.12(18) . . . . ?
C10 C5 C6 C7 -5.7(3) . . . . ?
N1 C5 C6 C7 176.64(16) . . . . ?
C10 C5 C6 C14 169.36(17) . . . . ?
N1 C5 C6 C14 -8.3(3) . . . . ?
C21 C26 C25 C24 1.0(3) . . . . ?
C27 C26 C25 C24 -179.81(18) . . . . ?
N3 C34 C39 C38 -177.89(16) . . . . ?
C35 C34 C39 C38 -0.7(3) . . . . ?
N3 C34 C39 C40A 8.6(6) . . . . ?
C35 C34 C39 C40A -174.2(6) . . . . ?
N3 C34 C39 C40B -1.3(5) . . . . ?
C35 C34 C39 C40B 175.9(5) . . . . ?
C34 C35 C36 C37 -0.8(3) . . . . ?
C43 C35 C36 C37 177.61(17) . . . . ?
C5 C6 C7 C8 1.6(3) . . . . ?
C14 C6 C7 C8 -173.72(19) . . . . ?
C8 C9 C10 C5 -0.8(3) . . . . ?
C8 C9 C10 C11 174.87(19) . . . . ?
C6 C5 C10 C9 5.3(3) . . . . ?
N1 C5 C10 C9 -176.99(16) . . . . ?
C6 C5 C10 C11 -170.20(17) . . . . ?
N1 C5 C10 C11 7.5(3) . . . . ?
C13 C11 C10 C9 47.4(2) . . . . ?
C12 C11 C10 C9 -76.3(2) . . . . ?
C13 C11 C10 C5 -137.21(19) . . . . ?
C12 C11 C10 C5 99.0(2) . . . . ?
C7 C6 C14 C15 67.6(2) . . . . ?
C5 C6 C14 C15 -107.3(2) . . . . ?
C7 C6 C14 C16 -55.7(2) . . . . ?
C5 C6 C14 C16 129.34(19) . . . . ?
C10 C9 C8 C7 -3.1(3) . . . . ?
C6 C7 C8 C9 2.7(3) . . . . ?
C22 C23 C24 C25 -1.4(3) . . . . ?
C26 C25 C24 C23 1.2(3) . . . . ?
C35 C36 C37 C38 -0.3(3) . . . . ?
C36 C35 C43 C45 -106.9(2) . . . . ?
C34 C35 C43 C45 71.5(2) . . . . ?
C36 C35 C43 C44 18.7(3) . . . . ?
C34 C35 C43 C44 -162.96(18) . . . . ?
C36 C37 C38 C39 0.9(3) . . . . ?
C34 C39 C38 C37 -0.4(3) . . . . ?
C40A C39 C38 C37 173.3(6) . . . . ?
C40B C39 C38 C37 -176.9(5) . . . . ?
C38 C39 C40B C41 51.0(11) . . . . ?
C34 C39 C40B C41 -125.5(9) . . . . ?
C38 C39 C40B C42 -72.0(9) . . . . ?
C34 C39 C40B C42 111.5(8) . . . . ?
C19B C4B C3B C2B 128.5(9) . . . . ?
N1 C4B C3B C2B 6.9(11) . . . . ?
C20B C4B C3B C2B -113.2(17) . . . . ?
C1 C2B C3B C4B -10.8(12) . . . . ?
C18B C2B C3B C4B 101.6(10) . . . . ?
C17B C2B C3B C4B -133.8(13) . . . . ?
C38 C39 C40A C41' 86.9(9) . . . . ?
C34 C39 C40A C41' -99.6(9) . . . . ?
C38 C39 C40A C42' -40.6(11) . . . . ?
C34 C39 C40A C42' 132.9(8) . . . . ?
C2A C3A C4A C20A -135.3(15) . . . . ?
C2A C3A C4A C19A 97.2(10) . . . . ?
C2A C3A C4A N1 -15.9(11) . . . . ?
C1 N1 C4A C20A 125.6(10) . . . . ?
C5 N1 C4A C20A -47.3(12) . . . . ?
C1 N1 C4A C19A -105.9(6) . . . . ?
C5 N1 C4A C19A 81.2(9) . . . . ?
C1 N1 C4A C3A 12.7(10) . . . . ?
C5 N1 C4A C3A -160.2(5) . . . . ?
N1 C1 C2A C18A -127.2(7) . . . . ?
Cu1 C1 C2A C18A 51.4(11) . . . . ?
N1 C1 C2A C17A 112.8(7) . . . . ?
Cu1 C1 C2A C17A -68.6(9) . . . . ?
N1 C1 C2A C3A -6.6(9) . . . . ?
Cu1 C1 C2A C3A 172.0(4) . . . . ?
C4A C3A C2A C1 14.2(11) . . . . ?
C4A C3A C2A C18A 133.9(9) . . . . ?
C4A C3A C2A C17A -101.1(12) . . . . ?

_refine_diff_density_max         0.872
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.055


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl Ether'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1915489'
loop_
_audit_author_name
_audit_author_address
'Alexander S. Romanov'
;University of East Anglia
United Kingdom
;
_audit_update_record             
;
2019-05-12 deposited with the CCDC.	2019-06-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H71 Cu N4'
_chemical_formula_sum            'C47 H71 Cu N4'
_chemical_formula_weight         755.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_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.
;

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                   14.3631(4)
_cell_length_b                   17.2867(4)
_cell_length_c                   18.3895(5)
_cell_angle_alpha                90
_cell_angle_beta                 102.166(3)
_cell_angle_gamma                90
_cell_volume                     4463.4(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(1)
_cell_measurement_reflns_used    19868
_cell_measurement_theta_min      3.2850
_cell_measurement_theta_max      32.3630

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.124
_exptl_crystal_F_000             1640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.524
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.89063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;                                                         
CrysAlisPro, Agilent Technologies,                        
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET) 
(compiled Aug 13 2014,18:06:01)                           
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.         
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Enhance (Mo) X-ray Source'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/Sapphire3 CCD'
_diffrn_measurement_method       'Thin slice ω scans'
_diffrn_detector_area_resol_mean 16.0050
_diffrn_reflns_number            45078
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.104
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10763
_reflns_number_gt                9054
_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, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_cell_refinement       
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_data_reduction        
;                                                        
CrysAlisPro, Agilent Technologies,                       
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)                          
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+1.6000P] 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         10763
_refine_ls_number_parameters     487
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0354
_refine_ls_wR_factor_ref         0.0963
_refine_ls_wR_factor_gt          0.0904
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_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 0.02708(2) 0.63242(2) 0.28694(2) 0.01771(6) Uani 1 1 d . . . . .
N1 N 0.20170(8) 0.55209(7) 0.35327(6) 0.0182(2) Uani 1 1 d . . . . .
C1 C 0.13692(10) 0.60382(8) 0.35658(7) 0.0179(3) Uani 1 1 d . . . . .
N2 N -0.07498(8) 0.67565(7) 0.21675(6) 0.0163(2) Uani 1 1 d . . . . .
C2 C 0.16556(10) 0.64803(8) 0.42951(8) 0.0201(3) Uani 1 1 d . . . . .
N3 N -0.10161(8) 0.72783(7) 0.32426(6) 0.0183(2) Uani 1 1 d . . . . .
C3 C 0.25339(11) 0.60413(9) 0.47331(8) 0.0252(3) Uani 1 1 d . . . . .
H3B H 0.302913 0.640357 0.495354 0.030 Uiso 1 1 calc R U . . .
H3C H 0.236124 0.573690 0.512769 0.030 Uiso 1 1 calc R U . . .
N4 N -0.20718(9) 0.75902(7) 0.20896(7) 0.0225(3) Uani 1 1 d . . . . .
C4 C 0.28863(10) 0.55131(9) 0.41788(8) 0.0231(3) Uani 1 1 d . . . . .
C5 C 0.19139(10) 0.49582(8) 0.29303(7) 0.0193(3) Uani 1 1 d . . . . .
C6 C 0.22636(10) 0.51277(9) 0.22889(8) 0.0238(3) Uani 1 1 d . . . . .
C7 C 0.21719(12) 0.45472(11) 0.17495(8) 0.0326(4) Uani 1 1 d . . . . .
H7A H 0.240741 0.463617 0.132308 0.039 Uiso 1 1 calc R U . . .
C8 C 0.17456(13) 0.38497(11) 0.18280(9) 0.0357(4) Uani 1 1 d . . . . .
H8A H 0.170967 0.347052 0.146438 0.043 Uiso 1 1 calc R U . . .
C9 C 0.13690(12) 0.37130(10) 0.24512(10) 0.0316(4) Uani 1 1 d . . . . .
H9A H 0.106576 0.324528 0.249551 0.038 Uiso 1 1 calc R U . . .
C10 C 0.14376(10) 0.42645(9) 0.30115(8) 0.0237(3) Uani 1 1 d . . . . .
C11 C 0.09234(12) 0.41207(10) 0.36437(9) 0.0298(3) Uani 1 1 d . . . . .
H11A H 0.113802 0.451281 0.402725 0.036 Uiso 1 1 calc R U . . .
C12 C -0.01541(13) 0.42308(13) 0.33505(12) 0.0457(5) Uani 1 1 d . . . . .
H12A H -0.027324 0.474218 0.314872 0.069 Uiso 1 1 calc R U . . .
H12B H -0.048036 0.416275 0.375106 0.069 Uiso 1 1 calc R U . . .
H12C H -0.038058 0.385616 0.296882 0.069 Uiso 1 1 calc R U . . .
C13 C 0.11339(17) 0.33230(11) 0.40049(12) 0.0478(5) Uani 1 1 d . . . . .
H13A H 0.181039 0.324800 0.414437 0.072 Uiso 1 1 calc R U . . .
H13B H 0.085902 0.292924 0.365714 0.072 Uiso 1 1 calc R U . . .
H13C H 0.086417 0.329206 0.443927 0.072 Uiso 1 1 calc R U . . .
C14 C 0.26399(11) 0.59127(10) 0.21268(9) 0.0302(3) Uani 1 1 d . . . . .
H14A H 0.270822 0.622912 0.257711 0.036 Uiso 1 1 calc R U . . .
C15 C 0.19258(13) 0.63142(11) 0.15041(10) 0.0367(4) Uani 1 1 d . . . . .
H15A H 0.132258 0.635992 0.164683 0.055 Uiso 1 1 calc R U . . .
H15B H 0.184993 0.601418 0.105616 0.055 Uiso 1 1 calc R U . . .
H15C H 0.215760 0.682005 0.141934 0.055 Uiso 1 1 calc R U . . .
C16 C 0.36206(14) 0.58629(14) 0.19153(12) 0.0490(5) Uani 1 1 d . . . . .
H16A H 0.405884 0.559586 0.229982 0.074 Uiso 1 1 calc R U . . .
H16B H 0.385358 0.637531 0.185947 0.074 Uiso 1 1 calc R U . . .
H16C H 0.356056 0.558656 0.145497 0.074 Uiso 1 1 calc R U . . .
C17 C 0.18839(12) 0.73186(9) 0.41160(9) 0.0287(3) Uani 1 1 d . . . . .
H17A H 0.132704 0.755457 0.381806 0.043 Uiso 1 1 calc R U . . .
H17B H 0.238900 0.732120 0.384730 0.043 Uiso 1 1 calc R U . . .
H17C H 0.207825 0.760363 0.457071 0.043 Uiso 1 1 calc R U . . .
C18 C 0.08215(11) 0.64636(10) 0.46954(8) 0.0262(3) Uani 1 1 d . . . . .
H18A H 0.028012 0.671615 0.439338 0.039 Uiso 1 1 calc R U . . .
H18B H 0.100006 0.672763 0.516339 0.039 Uiso 1 1 calc R U . . .
H18C H 0.066186 0.593672 0.478016 0.039 Uiso 1 1 calc R U . . .
C19 C 0.37481(11) 0.58464(11) 0.39205(9) 0.0334(4) Uani 1 1 d . . . . .
H19A H 0.388394 0.553541 0.352298 0.050 Uiso 1 1 calc R U . . .
H19B H 0.428980 0.584641 0.432818 0.050 Uiso 1 1 calc R U . . .
H19C H 0.361165 0.636669 0.374812 0.050 Uiso 1 1 calc R U . . .
C20 C 0.31247(12) 0.46986(10) 0.44774(9) 0.0330(4) Uani 1 1 d . . . . .
H20A H 0.327102 0.437823 0.408997 0.049 Uiso 1 1 calc R U . . .
H20B H 0.258834 0.448674 0.464441 0.049 Uiso 1 1 calc R U . . .
H20C H 0.366477 0.471769 0.488590 0.049 Uiso 1 1 calc R U . . .
C21 C -0.06588(9) 0.69049(8) 0.14222(7) 0.0177(3) Uani 1 1 d . . . . .
C22 C -0.03053(10) 0.76211(9) 0.12278(8) 0.0217(3) Uani 1 1 d . . . . .
C23 C -0.01476(11) 0.77098(11) 0.05076(9) 0.0303(3) Uani 1 1 d . . . . .
H23A H 0.008602 0.817849 0.037321 0.036 Uiso 1 1 calc R U . . .
C24 C -0.03293(12) 0.71207(11) -0.00088(9) 0.0327(4) Uani 1 1 d . . . . .
H24A H -0.021679 0.719289 -0.048406 0.039 Uiso 1 1 calc R U . . .
C25 C -0.06798(11) 0.64218(10) 0.01841(8) 0.0292(3) Uani 1 1 d . . . . .
H25A H -0.080233 0.602531 -0.016478 0.035 Uiso 1 1 calc R U . . .
C26 C -0.08528(10) 0.63030(9) 0.08970(8) 0.0218(3) Uani 1 1 d . . . . .
C27 C -0.12266(12) 0.55281(9) 0.10986(9) 0.0273(3) Uani 1 1 d . . . . .
H27A H -0.147436 0.560188 0.155120 0.033 Uiso 1 1 calc R U . . .
C28 C -0.20419(15) 0.52213(12) 0.04941(12) 0.0489(5) Uani 1 1 d . . . . .
H28A H -0.251322 0.561840 0.035609 0.073 Uiso 1 1 calc R U . . .
H28B H -0.232523 0.478058 0.068005 0.073 Uiso 1 1 calc R U . . .
H28C H -0.179883 0.507226 0.006668 0.073 Uiso 1 1 calc R U . . .
C29 C -0.04299(15) 0.49306(11) 0.12706(11) 0.0451(5) Uani 1 1 d . . . . .
H29A H 0.005421 0.510870 0.167875 0.068 Uiso 1 1 calc R U . . .
H29B H -0.015932 0.485872 0.084052 0.068 Uiso 1 1 calc R U . . .
H29C H -0.068288 0.444819 0.140088 0.068 Uiso 1 1 calc R U . . .
C30 C -0.00134(11) 0.82626(9) 0.17928(9) 0.0269(3) Uani 1 1 d . . . . .
H30A H -0.029023 0.814374 0.222347 0.032 Uiso 1 1 calc R U . . .
C31 C 0.10712(13) 0.82694(11) 0.20610(12) 0.0425(5) Uani 1 1 d . . . . .
H31A H 0.127546 0.778808 0.230309 0.064 Uiso 1 1 calc R U . . .
H31B H 0.125184 0.868771 0.240515 0.064 Uiso 1 1 calc R U . . .
H31C H 0.136600 0.833672 0.164275 0.064 Uiso 1 1 calc R U . . .
C32 C -0.03830(13) 0.90595(10) 0.15033(11) 0.0383(4) Uani 1 1 d . . . . .
H32A H -0.106489 0.904488 0.135505 0.057 Uiso 1 1 calc R U . . .
H32B H -0.011694 0.919615 0.108367 0.057 Uiso 1 1 calc R U . . .
H32C H -0.019897 0.943711 0.188962 0.057 Uiso 1 1 calc R U . . .
C33 C -0.12894(9) 0.72123(8) 0.25153(7) 0.0169(3) Uani 1 1 d . . . . .
C34 C -0.16510(10) 0.74567(8) 0.37032(8) 0.0187(3) Uani 1 1 d . . . . .
C35 C -0.24926(11) 0.70222(9) 0.36904(8) 0.0229(3) Uani 1 1 d . . . . .
C36 C -0.30842(12) 0.72332(10) 0.41680(9) 0.0297(3) Uani 1 1 d . . . . .
H36A H -0.364676 0.696077 0.415068 0.036 Uiso 1 1 calc R U . . .
C37 C -0.28563(12) 0.78392(10) 0.46687(9) 0.0308(4) Uani 1 1 d . . . . .
H37A H -0.327087 0.798211 0.497127 0.037 Uiso 1 1 calc R U . . .
C38 C -0.20068(11) 0.82270(9) 0.47119(8) 0.0268(3) Uani 1 1 d . . . . .
H38A H -0.184021 0.861699 0.506356 0.032 Uiso 1 1 calc R U . . .
C39 C -0.13919(10) 0.80492(8) 0.42419(8) 0.0216(3) Uani 1 1 d . . . . .
C40 C -0.04526(12) 0.84769(10) 0.43081(10) 0.0310(4) Uani 1 1 d . . . . .
H40A H -0.004956 0.815929 0.405799 0.037 Uiso 1 1 calc R U . . .
C41 C -0.05597(19) 0.92561(15) 0.39245(16) 0.0710(8) Uani 1 1 d . . . . .
H41A H -0.084365 0.918809 0.340714 0.107 Uiso 1 1 calc R U . . .
H41B H 0.005560 0.949143 0.397231 0.107 Uiso 1 1 calc R U . . .
H41C H -0.095905 0.958295 0.415050 0.107 Uiso 1 1 calc R U . . .
C42 C 0.00792(16) 0.85727(14) 0.51130(13) 0.0550(6) Uani 1 1 d . . . . .
H42A H 0.012153 0.808127 0.536089 0.083 Uiso 1 1 calc R U . . .
H42B H -0.025755 0.893159 0.536193 0.083 Uiso 1 1 calc R U . . .
H42C H 0.070852 0.876573 0.512302 0.083 Uiso 1 1 calc R U . . .
C43 C -0.27106(12) 0.63045(9) 0.32034(9) 0.0295(3) Uani 1 1 d . . . . .
H43A H -0.249080 0.640557 0.274282 0.035 Uiso 1 1 calc R U . . .
C44 C -0.2142(2) 0.56220(12) 0.35862(14) 0.0672(7) Uani 1 1 d . . . . .
H44A H -0.147945 0.575700 0.371486 0.101 Uiso 1 1 calc R U . . .
H44B H -0.222651 0.518551 0.325606 0.101 Uiso 1 1 calc R U . . .
H44C H -0.236169 0.549264 0.402925 0.101 Uiso 1 1 calc R U . . .
C45 C -0.37639(17) 0.61052(17) 0.29879(19) 0.0804(10) Uani 1 1 d . . . . .
H45A H -0.411424 0.654898 0.276608 0.121 Uiso 1 1 calc R U . . .
H45B H -0.398760 0.595495 0.342376 0.121 Uiso 1 1 calc R U . . .
H45C H -0.385498 0.568584 0.263783 0.121 Uiso 1 1 calc R U . . .
C46 C -0.26582(11) 0.72426(11) 0.14312(9) 0.0321(4) Uani 1 1 d . . . . .
H46A H -0.246837 0.671451 0.139119 0.048 Uiso 1 1 calc R U . . .
H46B H -0.257967 0.752402 0.099810 0.048 Uiso 1 1 calc R U . . .
H46C H -0.331446 0.725939 0.146884 0.048 Uiso 1 1 calc R U . . .
C47 C -0.24570(13) 0.82922(10) 0.23416(10) 0.0340(4) Uani 1 1 d . . . . .
H47A H -0.197476 0.854281 0.270638 0.051 Uiso 1 1 calc R U . . .
H47B H -0.298976 0.816551 0.255872 0.051 Uiso 1 1 calc R U . . .
H47C H -0.266164 0.863314 0.192663 0.051 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 C1 1.8767(14) . ?
Cu1 N2 1.8909(11) . ?
N1 C1 1.3012(18) . ?
N1 C5 1.4581(18) . ?
N1 C4 1.5315(17) . ?
C1 C2 1.5230(19) . ?
N2 C33 1.3563(17) . ?
N2 C21 1.4272(17) . ?
C2 C18 1.533(2) . ?
C2 C17 1.537(2) . ?
C2 C3 1.545(2) . ?
N3 C33 1.3169(17) . ?
N3 C34 1.4034(18) . ?
C3 C4 1.532(2) . ?
C3 H3B 0.9700 . ?
C3 H3C 0.9700 . ?
N4 C33 1.3898(17) . ?
N4 C47 1.450(2) . ?
N4 C46 1.451(2) . ?
C4 C19 1.529(2) . ?
C4 C20 1.524(2) . ?
C5 C10 1.404(2) . ?
C5 C6 1.407(2) . ?
C6 C7 1.397(2) . ?
C6 C14 1.513(2) . ?
C7 C8 1.374(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.387(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.392(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.523(2) . ?
C11 C13 1.533(2) . ?
C11 C12 1.540(2) . ?
C11 H11A 0.9800 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.533(2) . ?
C14 C16 1.541(2) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C26 1.4069(19) . ?
C21 C22 1.412(2) . ?
C22 C23 1.398(2) . ?
C22 C30 1.517(2) . ?
C23 C24 1.379(3) . ?
C23 H23A 0.9300 . ?
C24 C25 1.384(3) . ?
C24 H24A 0.9300 . ?
C25 C26 1.400(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.518(2) . ?
C27 C29 1.524(2) . ?
C27 C28 1.530(2) . ?
C27 H27A 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C32 1.531(2) . ?
C30 C31 1.532(2) . ?
C30 H30A 0.9800 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C34 C39 1.4190(19) . ?
C34 C35 1.419(2) . ?
C35 C36 1.393(2) . ?
C35 C43 1.524(2) . ?
C36 C37 1.387(2) . ?
C36 H36A 0.9300 . ?
C37 C38 1.380(2) . ?
C37 H37A 0.9300 . ?
C38 C39 1.394(2) . ?
C38 H38A 0.9300 . ?
C39 C40 1.521(2) . ?
C40 C41 1.513(3) . ?
C40 C42 1.525(3) . ?
C40 H40A 0.9800 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C45 1.521(3) . ?
C43 C44 1.520(3) . ?
C43 H43A 0.9800 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Cu1 N2 171.56(6) . . ?
C1 N1 C5 122.33(11) . . ?
C1 N1 C4 116.35(11) . . ?
C5 N1 C4 121.28(11) . . ?
N1 C1 C2 108.84(12) . . ?
N1 C1 Cu1 130.97(11) . . ?
C2 C1 Cu1 120.07(10) . . ?
C33 N2 C21 121.70(11) . . ?
C33 N2 Cu1 110.22(8) . . ?
C21 N2 Cu1 120.78(9) . . ?
C1 C2 C18 108.66(12) . . ?
C1 C2 C17 108.34(12) . . ?
C18 C2 C17 110.14(12) . . ?
C1 C2 C3 104.59(11) . . ?
C18 C2 C3 112.05(12) . . ?
C17 C2 C3 112.78(13) . . ?
C33 N3 C34 122.65(12) . . ?
C4 C3 C2 107.09(11) . . ?
C4 C3 H3B 110.3 . . ?
C2 C3 H3B 110.3 . . ?
C4 C3 H3C 110.3 . . ?
C2 C3 H3C 110.3 . . ?
H3B C3 H3C 108.6 . . ?
C33 N4 C47 122.08(12) . . ?
C33 N4 C46 122.24(13) . . ?
C47 N4 C46 114.82(13) . . ?
N1 C4 C19 109.68(12) . . ?
N1 C4 C20 111.85(12) . . ?
C19 C4 C20 108.97(13) . . ?
N1 C4 C3 100.45(11) . . ?
C19 C4 C3 112.63(14) . . ?
C20 C4 C3 113.06(13) . . ?
C10 C5 C6 122.35(14) . . ?
C10 C5 N1 117.56(12) . . ?
C6 C5 N1 120.08(13) . . ?
C7 C6 C5 116.66(15) . . ?
C7 C6 C14 119.23(14) . . ?
C5 C6 C14 123.87(14) . . ?
C8 C7 C6 122.22(16) . . ?
C8 C7 H7A 118.9 . . ?
C6 C7 H7A 118.9 . . ?
C7 C8 C9 119.77(15) . . ?
C7 C8 H8A 120.1 . . ?
C9 C8 H8A 120.1 . . ?
C8 C9 C10 121.05(16) . . ?
C8 C9 H9A 119.5 . . ?
C10 C9 H9A 119.5 . . ?
C9 C10 C5 117.80(15) . . ?
C9 C10 C11 118.89(15) . . ?
C5 C10 C11 123.09(14) . . ?
C10 C11 C13 113.23(15) . . ?
C10 C11 C12 109.01(14) . . ?
C13 C11 C12 110.79(15) . . ?
C10 C11 H11A 107.9 . . ?
C13 C11 H11A 107.9 . . ?
C12 C11 H11A 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C6 C14 C15 110.04(14) . . ?
C6 C14 C16 112.53(15) . . ?
C15 C14 C16 109.89(14) . . ?
C6 C14 H14A 108.1 . . ?
C15 C14 H14A 108.1 . . ?
C16 C14 H14A 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C2 C17 H17A 109.5 . . ?
C2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18A 109.5 . . ?
C2 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C2 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C4 C19 H19A 109.5 . . ?
C4 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C4 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C4 C20 H20A 109.5 . . ?
C4 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C4 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 120.28(13) . . ?
C26 C21 N2 118.77(13) . . ?
C22 C21 N2 120.75(12) . . ?
C23 C22 C21 118.33(14) . . ?
C23 C22 C30 119.46(14) . . ?
C21 C22 C30 121.98(13) . . ?
C24 C23 C22 121.74(16) . . ?
C24 C23 H23A 119.1 . . ?
C22 C23 H23A 119.1 . . ?
C23 C24 C25 119.63(14) . . ?
C23 C24 H24A 120.2 . . ?
C25 C24 H24A 120.2 . . ?
C24 C25 C26 120.95(15) . . ?
C24 C25 H25A 119.5 . . ?
C26 C25 H25A 119.5 . . ?
C21 C26 C25 119.06(14) . . ?
C21 C26 C27 120.93(13) . . ?
C25 C26 C27 119.99(14) . . ?
C26 C27 C29 111.10(14) . . ?
C26 C27 C28 112.61(14) . . ?
C29 C27 C28 110.00(15) . . ?
C26 C27 H27A 107.6 . . ?
C29 C27 H27A 107.6 . . ?
C28 C27 H27A 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 C32 113.21(13) . . ?
C22 C30 C31 109.98(14) . . ?
C32 C30 C31 111.08(14) . . ?
C22 C30 H30A 107.4 . . ?
C32 C30 H30A 107.4 . . ?
C31 C30 H30A 107.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 N2 116.84(12) . . ?
N3 C33 N4 124.32(12) . . ?
N2 C33 N4 118.82(12) . . ?
N3 C34 C39 118.16(13) . . ?
N3 C34 C35 122.22(12) . . ?
C39 C34 C35 119.39(13) . . ?
C36 C35 C34 118.79(14) . . ?
C36 C35 C43 120.44(14) . . ?
C34 C35 C43 120.63(13) . . ?
C37 C36 C35 121.74(15) . . ?
C37 C36 H36A 119.1 . . ?
C35 C36 H36A 119.1 . . ?
C38 C37 C36 119.15(15) . . ?
C38 C37 H37A 120.4 . . ?
C36 C37 H37A 120.4 . . ?
C37 C38 C39 121.69(14) . . ?
C37 C38 H38A 119.2 . . ?
C39 C38 H38A 119.2 . . ?
C38 C39 C34 119.00(14) . . ?
C38 C39 C40 120.70(13) . . ?
C34 C39 C40 120.30(13) . . ?
C39 C40 C41 113.21(15) . . ?
C39 C40 C42 112.65(16) . . ?
C41 C40 C42 109.68(17) . . ?
C39 C40 H40A 107.0 . . ?
C41 C40 H40A 107.0 . . ?
C42 C40 H40A 107.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C35 C43 C45 114.06(15) . . ?
C35 C43 C44 109.63(15) . . ?
C45 C43 C44 110.6(2) . . ?
C35 C43 H43A 107.4 . . ?
C45 C43 H43A 107.4 . . ?
C44 C43 H43A 107.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N4 C46 H46A 109.5 . . ?
N4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
N4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N4 C47 H47A 109.5 . . ?
N4 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N4 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C5 N1 C1 C2 174.82(12) . . . . ?
C4 N1 C1 C2 -3.05(16) . . . . ?
C5 N1 C1 Cu1 -9.2(2) . . . . ?
C4 N1 C1 Cu1 172.88(11) . . . . ?
N1 C1 C2 C18 -127.45(13) . . . . ?
Cu1 C1 C2 C18 56.10(15) . . . . ?
N1 C1 C2 C17 112.89(13) . . . . ?
Cu1 C1 C2 C17 -63.56(14) . . . . ?
N1 C1 C2 C3 -7.63(16) . . . . ?
Cu1 C1 C2 C3 175.92(10) . . . . ?
C1 C2 C3 C4 15.05(16) . . . . ?
C18 C2 C3 C4 132.57(13) . . . . ?
C17 C2 C3 C4 -102.47(15) . . . . ?
C1 N1 C4 C19 -106.52(15) . . . . ?
C5 N1 C4 C19 75.58(17) . . . . ?
C1 N1 C4 C20 132.47(14) . . . . ?
C5 N1 C4 C20 -45.43(18) . . . . ?
C1 N1 C4 C3 12.27(16) . . . . ?
C5 N1 C4 C3 -165.63(12) . . . . ?
C2 C3 C4 N1 -15.80(15) . . . . ?
C2 C3 C4 C19 100.80(15) . . . . ?
C2 C3 C4 C20 -135.12(13) . . . . ?
C1 N1 C5 C10 -87.34(16) . . . . ?
C4 N1 C5 C10 90.43(16) . . . . ?
C1 N1 C5 C6 91.04(17) . . . . ?
C4 N1 C5 C6 -91.18(16) . . . . ?
C10 C5 C6 C7 -4.2(2) . . . . ?
N1 C5 C6 C7 177.52(12) . . . . ?
C10 C5 C6 C14 170.01(13) . . . . ?
N1 C5 C6 C14 -8.3(2) . . . . ?
C5 C6 C7 C8 1.3(2) . . . . ?
C14 C6 C7 C8 -173.17(14) . . . . ?
C6 C7 C8 C9 1.6(2) . . . . ?
C7 C8 C9 C10 -1.7(2) . . . . ?
C8 C9 C10 C5 -1.0(2) . . . . ?
C8 C9 C10 C11 173.70(14) . . . . ?
C6 C5 C10 C9 4.1(2) . . . . ?
N1 C5 C10 C9 -177.59(13) . . . . ?
C6 C5 C10 C11 -170.41(13) . . . . ?
N1 C5 C10 C11 7.9(2) . . . . ?
C9 C10 C11 C13 50.7(2) . . . . ?
C5 C10 C11 C13 -134.86(16) . . . . ?
C9 C10 C11 C12 -73.08(19) . . . . ?
C5 C10 C11 C12 101.34(17) . . . . ?
C7 C6 C14 C15 66.99(18) . . . . ?
C5 C6 C14 C15 -107.05(16) . . . . ?
C7 C6 C14 C16 -55.9(2) . . . . ?
C5 C6 C14 C16 130.05(16) . . . . ?
C33 N2 C21 C26 -127.13(14) . . . . ?
Cu1 N2 C21 C26 85.65(14) . . . . ?
C33 N2 C21 C22 58.05(18) . . . . ?
Cu1 N2 C21 C22 -89.17(14) . . . . ?
C26 C21 C22 C23 -0.6(2) . . . . ?
N2 C21 C22 C23 174.15(13) . . . . ?
C26 C21 C22 C30 -175.09(13) . . . . ?
N2 C21 C22 C30 -0.3(2) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C30 C22 C23 C24 174.75(15) . . . . ?
C22 C23 C24 C25 0.2(2) . . . . ?
C23 C24 C25 C26 0.0(2) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
N2 C21 C26 C25 -174.09(13) . . . . ?
C22 C21 C26 C27 179.59(13) . . . . ?
N2 C21 C26 C27 4.74(19) . . . . ?
C24 C25 C26 C21 -0.4(2) . . . . ?
C24 C25 C26 C27 -179.29(14) . . . . ?
C21 C26 C27 C29 -100.23(17) . . . . ?
C25 C26 C27 C29 78.59(18) . . . . ?
C21 C26 C27 C28 135.86(16) . . . . ?
C25 C26 C27 C28 -45.3(2) . . . . ?
C23 C22 C30 C32 50.6(2) . . . . ?
C21 C22 C30 C32 -135.00(15) . . . . ?
C23 C22 C30 C31 -74.35(18) . . . . ?
C21 C22 C30 C31 100.09(17) . . . . ?
C34 N3 C33 N2 -154.34(13) . . . . ?
C34 N3 C33 N4 27.2(2) . . . . ?
C21 N2 C33 N3 -149.54(13) . . . . ?
Cu1 N2 C33 N3 0.74(15) . . . . ?
C21 N2 C33 N4 29.02(19) . . . . ?
Cu1 N2 C33 N4 179.30(10) . . . . ?
C47 N4 C33 N3 22.9(2) . . . . ?
C46 N4 C33 N3 -145.92(15) . . . . ?
C47 N4 C33 N2 -155.51(14) . . . . ?
C46 N4 C33 N2 35.6(2) . . . . ?
C33 N3 C34 C39 -131.83(14) . . . . ?
C33 N3 C34 C35 53.8(2) . . . . ?
N3 C34 C35 C36 179.65(13) . . . . ?
C39 C34 C35 C36 5.3(2) . . . . ?
N3 C34 C35 C43 3.9(2) . . . . ?
C39 C34 C35 C43 -170.43(14) . . . . ?
C34 C35 C36 C37 -2.0(2) . . . . ?
C43 C35 C36 C37 173.75(16) . . . . ?
C35 C36 C37 C38 -2.1(3) . . . . ?
C36 C37 C38 C39 3.0(3) . . . . ?
C37 C38 C39 C34 0.3(2) . . . . ?
C37 C38 C39 C40 -179.08(15) . . . . ?
N3 C34 C39 C38 -179.07(13) . . . . ?
C35 C34 C39 C38 -4.5(2) . . . . ?
N3 C34 C39 C40 0.4(2) . . . . ?
C35 C34 C39 C40 174.90(14) . . . . ?
C38 C39 C40 C41 -81.0(2) . . . . ?
C34 C39 C40 C41 99.6(2) . . . . ?
C38 C39 C40 C42 44.2(2) . . . . ?
C34 C39 C40 C42 -135.24(17) . . . . ?
C36 C35 C43 C45 29.0(3) . . . . ?
C34 C35 C43 C45 -155.3(2) . . . . ?
C36 C35 C43 C44 -95.7(2) . . . . ?
C34 C35 C43 C44 80.0(2) . . . . ?

_refine_diff_density_max         0.401
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.057


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Diethyl Ether'
_exptl_crystal_preparation       Luminescent
