# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_Ph-ArPh2
_database_code_depnum_ccdc_archive 'CCDC 2464277'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C36 H30 Cu N3'
_chemical_formula_weight         568.17

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      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                   21.7604(4)
_cell_length_b                   11.5604(2)
_cell_length_c                   11.3630(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.3240(10)
_cell_angle_gamma                90
_cell_volume                     2792.59(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9841
_cell_measurement_theta_min      4.16
_cell_measurement_theta_max      68.26

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_F_000             1184
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.324
_shelx_estimated_absorpt_T_min   0.824
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6645
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            53189
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.078
_diffrn_reflns_theta_max         68.275
_diffrn_reflns_theta_full        67.679
_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             5110
_reflns_number_gt                4565
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0321P)²+3.4148P] 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         5110
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0848
_refine_ls_wR_factor_gt          0.0819
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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 0.26170(2) 0.33257(2) 0.28692(2) 0.01401(9) Uani 1 1 d . . . . .
N1 N 0.22179(7) 0.18151(13) 0.25468(13) 0.0135(3) Uani 1 1 d . . . . .
N2 N 0.32177(7) 0.29429(14) 0.43508(13) 0.0129(3) Uani 1 1 d . . . . .
N3 N 0.25228(7) 0.55872(13) 0.15808(13) 0.0124(3) Uani 1 1 d . . . . .
C1 C 0.21955(10) -0.03171(17) 0.28203(18) 0.0214(4) Uani 1 1 d . . . . .
H1A H 0.180256 -0.044089 0.309258 0.032 Uiso 1 1 calc R U . . .
H1B H 0.250553 -0.089841 0.318724 0.032 Uiso 1 1 calc R U . . .
H1C H 0.211585 -0.038675 0.194121 0.032 Uiso 1 1 calc R U . . .
C2 C 0.24475(9) 0.08830(16) 0.31919(16) 0.0147(4) Uani 1 1 d . . . . .
C3 C 0.29528(9) 0.09231(16) 0.41873(16) 0.0154(4) Uani 1 1 d . . . . .
H3A H 0.307578 0.019268 0.454384 0.018 Uiso 1 1 calc R U . . .
C4 C 0.33082(9) 0.18623(16) 0.47471(16) 0.0136(4) Uani 1 1 d . . . . .
C5 C 0.38239(9) 0.15740(17) 0.58313(17) 0.0187(4) Uani 1 1 d . . . . .
H5A H 0.418671 0.207896 0.584157 0.028 Uiso 1 1 calc R U . . .
H5B H 0.395080 0.076491 0.578359 0.028 Uiso 1 1 calc R U . . .
H5C H 0.366748 0.169159 0.656984 0.028 Uiso 1 1 calc R U . . .
C11 C 0.16938(9) 0.16681(16) 0.15622(16) 0.0145(4) Uani 1 1 d . . . . .
C12 C 0.17522(9) 0.19476(17) 0.03971(17) 0.0171(4) Uani 1 1 d . . . . .
H12A H 0.213577 0.226068 0.026663 0.021 Uiso 1 1 calc R U . . .
C13 C 0.12519(10) 0.17705(18) -0.05744(18) 0.0211(4) Uani 1 1 d . . . . .
H13A H 0.130039 0.194134 -0.136731 0.025 Uiso 1 1 calc R U . . .
C14 C 0.06837(10) 0.13471(19) -0.03960(18) 0.0223(4) Uani 1 1 d . . . . .
H14A H 0.034389 0.122326 -0.106304 0.027 Uiso 1 1 calc R U . . .
C15 C 0.06145(10) 0.11052(18) 0.07641(19) 0.0220(4) Uani 1 1 d . . . . .
H15A H 0.022319 0.082770 0.089297 0.026 Uiso 1 1 calc R U . . .
C16 C 0.11134(9) 0.12663(17) 0.17373(17) 0.0182(4) Uani 1 1 d . . . . .
H16A H 0.106067 0.110259 0.252904 0.022 Uiso 1 1 calc R U . . .
C21 C 0.35646(8) 0.38518(16) 0.50448(16) 0.0129(4) Uani 1 1 d . . . . .
C22 C 0.34801(9) 0.41028(17) 0.62026(17) 0.0161(4) Uani 1 1 d . . . . .
H22A H 0.319156 0.366196 0.653907 0.019 Uiso 1 1 calc R U . . .
C23 C 0.38168(9) 0.49950(17) 0.68628(17) 0.0182(4) Uani 1 1 d . . . . .
H23A H 0.375699 0.515980 0.764977 0.022 Uiso 1 1 calc R U . . .
C24 C 0.42380(9) 0.56457(17) 0.63869(18) 0.0183(4) Uani 1 1 d . . . . .
H24A H 0.447520 0.624249 0.684915 0.022 Uiso 1 1 calc R U . . .
C25 C 0.43103(9) 0.54162(17) 0.52243(18) 0.0179(4) Uani 1 1 d . . . . .
H25A H 0.459141 0.587186 0.488370 0.021 Uiso 1 1 calc R U . . .
C26 C 0.39754(9) 0.45268(16) 0.45542(17) 0.0157(4) Uani 1 1 d . . . . .
H26A H 0.402744 0.437984 0.375871 0.019 Uiso 1 1 calc R U . . .
C31 C 0.12317(9) 0.62781(18) 0.09741(17) 0.0180(4) Uani 1 1 d . . . . .
C32 C 0.08141(10) 0.6868(2) 0.15392(19) 0.0243(5) Uani 1 1 d . . . . .
H32A H 0.086433 0.767470 0.168600 0.029 Uiso 1 1 calc R U . . .
C33 C 0.03257(10) 0.6278(2) 0.1887(2) 0.0314(5) Uani 1 1 d . . . . .
H33A H 0.004280 0.668443 0.226982 0.038 Uiso 1 1 calc R U . . .
C34 C 0.02495(10) 0.5107(2) 0.1680(2) 0.0322(6) Uani 1 1 d . . . . .
H34A H -0.008455 0.470757 0.192257 0.039 Uiso 1 1 calc R U . . .
C35 C 0.06600(10) 0.4510(2) 0.11184(19) 0.0279(5) Uani 1 1 d . . . . .
H35A H 0.060805 0.370255 0.097765 0.034 Uiso 1 1 calc R U . . .
C36 C 0.11466(9) 0.50956(19) 0.07625(18) 0.0216(4) Uani 1 1 d . . . . .
H36A H 0.142444 0.468616 0.037083 0.026 Uiso 1 1 calc R U . . .
C40 C 0.25497(8) 0.47101(17) 0.20875(16) 0.0141(4) Uani 1 1 d . . . . .
C41 C 0.23761(9) 0.65885(16) 0.08833(16) 0.0129(4) Uani 1 1 d . . . . .
C42 C 0.17412(9) 0.69372(17) 0.05828(16) 0.0153(4) Uani 1 1 d . . . . .
C43 C 0.15992(9) 0.79407(18) -0.01024(17) 0.0186(4) Uani 1 1 d . . . . .
H43A H 0.117589 0.820138 -0.031288 0.022 Uiso 1 1 calc R U . . .
C44 C 0.20667(9) 0.85656(17) -0.04823(17) 0.0192(4) Uani 1 1 d . . . . .
H44A H 0.196150 0.924962 -0.094467 0.023 Uiso 1 1 calc R U . . .
C45 C 0.26860(9) 0.81937(17) -0.01884(16) 0.0164(4) Uani 1 1 d . . . . .
H45A H 0.300101 0.862502 -0.045864 0.020 Uiso 1 1 calc R U . . .
C46 C 0.28556(9) 0.71960(16) 0.04980(15) 0.0129(4) Uani 1 1 d . . . . .
C51 C 0.35244(9) 0.68098(15) 0.07481(16) 0.0128(4) Uani 1 1 d . . . . .
C52 C 0.38393(9) 0.67890(16) -0.02065(16) 0.0151(4) Uani 1 1 d . . . . .
H52A H 0.361499 0.697110 -0.099719 0.018 Uiso 1 1 calc R U . . .
C53 C 0.44710(9) 0.65080(17) -0.00184(18) 0.0182(4) Uani 1 1 d . . . . .
H53A H 0.467544 0.649281 -0.067808 0.022 Uiso 1 1 calc R U . . .
C54 C 0.48061(9) 0.62485(17) 0.11329(18) 0.0195(4) Uani 1 1 d . . . . .
H54A H 0.524210 0.607374 0.126755 0.023 Uiso 1 1 calc R U . . .
C55 C 0.44983(9) 0.62462(17) 0.20902(17) 0.0183(4) Uani 1 1 d . . . . .
H55A H 0.472489 0.605930 0.287788 0.022 Uiso 1 1 calc R U . . .
C56 C 0.38636(9) 0.65148(16) 0.19004(16) 0.0143(4) Uani 1 1 d . . . . .
H56A H 0.365705 0.649858 0.255723 0.017 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 C40 1.8210(19) . ?
Cu1 N2 1.9491(15) . ?
Cu1 N1 1.9500(16) . ?
N1 C2 1.339(2) . ?
N1 C11 1.427(2) . ?
N2 C4 1.328(2) . ?
N2 C21 1.429(2) . ?
N3 C40 1.161(2) . ?
N3 C41 1.401(2) . ?
C1 C2 1.518(3) . ?
C2 C3 1.400(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.516(3) . ?
C11 C12 1.395(3) . ?
C11 C16 1.399(3) . ?
C12 C13 1.390(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.387(3) . ?
C15 C16 1.387(3) . ?
C21 C26 1.390(3) . ?
C21 C22 1.397(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.389(3) . ?
C25 C26 1.390(3) . ?
C31 C36 1.394(3) . ?
C31 C32 1.397(3) . ?
C31 C42 1.489(3) . ?
C32 C33 1.389(3) . ?
C33 C34 1.378(4) . ?
C34 C35 1.387(4) . ?
C35 C36 1.388(3) . ?
C41 C46 1.403(3) . ?
C41 C42 1.409(3) . ?
C42 C43 1.395(3) . ?
C43 C44 1.389(3) . ?
C44 C45 1.386(3) . ?
C45 C46 1.397(3) . ?
C46 C51 1.491(3) . ?
C51 C56 1.401(3) . ?
C51 C52 1.401(3) . ?
C52 C53 1.384(3) . ?
C53 C54 1.388(3) . ?
C54 C55 1.394(3) . ?
C55 C56 1.387(3) . ?

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
C40 Cu1 N2 126.17(7) . . ?
C40 Cu1 N1 135.17(7) . . ?
N2 Cu1 N1 98.54(6) . . ?
C2 N1 C11 118.42(16) . . ?
C2 N1 Cu1 121.26(12) . . ?
C11 N1 Cu1 120.22(12) . . ?
C4 N2 C21 118.81(15) . . ?
C4 N2 Cu1 122.00(13) . . ?
C21 N2 Cu1 119.18(12) . . ?
C40 N3 C41 169.53(18) . . ?
N1 C2 C3 123.56(17) . . ?
N1 C2 C1 120.86(16) . . ?
C3 C2 C1 115.45(17) . . ?
C2 C3 C4 130.79(17) . . ?
N2 C4 C3 123.11(17) . . ?
N2 C4 C5 120.85(17) . . ?
C3 C4 C5 116.02(16) . . ?
C12 C11 C16 118.67(17) . . ?
C12 C11 N1 119.81(16) . . ?
C16 C11 N1 121.51(16) . . ?
C13 C12 C11 120.34(18) . . ?
C14 C13 C12 120.55(18) . . ?
C13 C14 C15 119.48(18) . . ?
C14 C15 C16 120.35(19) . . ?
C15 C16 C11 120.53(18) . . ?
C26 C21 C22 119.10(17) . . ?
C26 C21 N2 120.06(16) . . ?
C22 C21 N2 120.80(16) . . ?
C23 C22 C21 120.16(18) . . ?
C24 C23 C22 120.68(18) . . ?
C23 C24 C25 119.17(18) . . ?
C24 C25 C26 120.66(18) . . ?
C25 C26 C21 120.18(17) . . ?
C36 C31 C32 118.84(19) . . ?
C36 C31 C42 122.03(18) . . ?
C32 C31 C42 119.10(19) . . ?
C33 C32 C31 120.3(2) . . ?
C34 C33 C32 120.3(2) . . ?
C33 C34 C35 120.1(2) . . ?
C34 C35 C36 119.9(2) . . ?
C35 C36 C31 120.6(2) . . ?
N3 C40 Cu1 178.10(17) . . ?
N3 C41 C46 119.70(16) . . ?
N3 C41 C42 117.82(16) . . ?
C46 C41 C42 122.48(17) . . ?
C43 C42 C41 117.52(17) . . ?
C43 C42 C31 120.13(17) . . ?
C41 C42 C31 122.35(17) . . ?
C44 C43 C42 121.08(18) . . ?
C45 C44 C43 120.18(18) . . ?
C44 C45 C46 121.19(18) . . ?
C45 C46 C41 117.53(17) . . ?
C45 C46 C51 118.98(16) . . ?
C41 C46 C51 123.47(16) . . ?
C56 C51 C52 118.18(17) . . ?
C56 C51 C46 123.31(16) . . ?
C52 C51 C46 118.44(16) . . ?
C53 C52 C51 121.20(17) . . ?
C52 C53 C54 120.07(18) . . ?
C53 C54 C55 119.53(18) . . ?
C56 C55 C54 120.44(18) . . ?
C55 C56 C51 120.54(17) . . ?

_refine_diff_density_max         0.324
_refine_diff_density_min         -0.590
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_ak20
_database_code_depnum_ccdc_archive 'CCDC 2464278'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-20 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C36 H42 Cu N3'
_chemical_formula_weight         580.26

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

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

_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                   10.745(10)
_cell_length_b                   23.32(2)
_cell_length_c                   13.062(12)
_cell_angle_alpha                90
_cell_angle_beta                 105.103(10)
_cell_angle_gamma                90
_cell_volume                     3160(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1760
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      20.43

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    0.719
_shelx_estimated_absorpt_T_min   0.782
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5710
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21271
_diffrn_reflns_av_unetI/netI     0.1507
_diffrn_reflns_av_R_equivalents  0.1181
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.980
_diffrn_reflns_theta_max         27.103
_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             6957
_reflns_number_gt                3480
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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+0.7901P] 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         6957
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1650
_refine_ls_R_factor_gt           0.0641
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_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 0.60693(4) 0.34927(2) 0.28344(4) 0.02912(15) Uani 1 1 d . . . . .
N2 N 0.7517(3) 0.35579(14) 0.4087(2) 0.0263(7) Uani 1 1 d . . . . .
N1 N 0.6493(3) 0.27721(14) 0.2257(2) 0.0290(8) Uani 1 1 d . . . . .
N3 N 0.4134(3) 0.44002(15) 0.1951(3) 0.0305(8) Uani 1 1 d . . . . .
C36 C 0.3369(4) 0.48802(17) 0.1552(3) 0.0245(9) Uani 1 1 d . . . . .
C35 C 0.7657(3) 0.40677(17) 0.4782(3) 0.0286(10) Uani 1 1 d . . . . .
H35 H 0.834975 0.398347 0.544098 0.034 Uiso 1 1 calc R U . . .
C34 C 0.4838(4) 0.40284(19) 0.2309(3) 0.0297(10) Uani 1 1 d . . . . .
C33 C 0.2006(3) 0.48314(17) 0.1324(3) 0.0257(9) Uani 1 1 d . . . . .
C32 C 0.8512(4) 0.31913(18) 0.4239(3) 0.0289(10) Uani 1 1 d . . . . .
C31 C 0.8062(4) 0.45977(17) 0.4268(3) 0.0341(10) Uani 1 1 d . . . . .
H31A H 0.738021 0.469777 0.362316 0.041 Uiso 1 1 calc R U . . .
H31B H 0.886123 0.451341 0.405327 0.041 Uiso 1 1 calc R U . . .
C30 C 0.1351(3) 0.42788(18) 0.1420(3) 0.0300(10) Uani 1 1 d . . . . .
C29 C 0.6412(4) 0.41967(17) 0.5112(3) 0.0325(10) Uani 1 1 d . . . . .
H29A H 0.570952 0.428929 0.447625 0.039 Uiso 1 1 calc R U . . .
H29B H 0.615268 0.385395 0.545373 0.039 Uiso 1 1 calc R U . . .
C28 C 0.3975(4) 0.53994(17) 0.1456(3) 0.0268(9) Uani 1 1 d . . . . .
C27 C 0.7587(4) 0.25019(17) 0.2699(3) 0.0307(10) Uani 1 1 d . . . . .
C26 C 0.5409(4) 0.54656(18) 0.1703(3) 0.0320(10) Uani 1 1 d . . . . .
C25 C 0.5656(4) 0.25421(18) 0.1259(3) 0.0328(10) Uani 1 1 d . . . . .
H25 H 0.598360 0.215262 0.114192 0.039 Uiso 1 1 calc R U . . .
C24 C 0.3196(4) 0.58766(18) 0.1108(3) 0.0354(10) Uani 1 1 d . . . . .
H24 H 0.358568 0.623303 0.102277 0.042 Uiso 1 1 calc R U . . .
C23 C 0.8493(4) 0.26968(17) 0.3619(3) 0.0300(10) Uani 1 1 d . . . . .
H23 H 0.921658 0.245174 0.386106 0.036 Uiso 1 1 calc R U . . .
C22 C 0.1602(4) 0.37846(19) 0.0895(3) 0.0377(11) Uani 1 1 d . . . . .
H22 H 0.223120 0.379494 0.050166 0.045 Uiso 1 1 calc R U . . .
C21 C 0.1281(4) 0.53246(18) 0.0999(3) 0.0315(10) Uani 1 1 d . . . . .
H21 H 0.036815 0.530553 0.085328 0.038 Uiso 1 1 calc R U . . .
C20 C 0.1856(4) 0.58397(18) 0.0883(3) 0.0340(10) Uani 1 1 d . . . . .
H20 H 0.134142 0.616954 0.065032 0.041 Uiso 1 1 calc R U . . .
C19 C 0.6180(4) 0.51082(19) 0.1259(3) 0.0347(11) Uani 1 1 d . . . . .
H19 H 0.579990 0.479622 0.082036 0.042 Uiso 1 1 calc R U . . .
C18 C 0.6001(4) 0.5914(2) 0.2366(4) 0.0434(12) Uani 1 1 d . . . . .
H18 H 0.549729 0.615586 0.268447 0.052 Uiso 1 1 calc R U . . .
C17 C 0.9778(4) 0.33000(18) 0.5085(3) 0.0368(11) Uani 1 1 d . . . . .
H17A H 1.016566 0.365823 0.492465 0.055 Uiso 1 1 calc R U . . .
H17B H 1.037396 0.298143 0.508771 0.055 Uiso 1 1 calc R U . . .
H17C H 0.960435 0.332979 0.578341 0.055 Uiso 1 1 calc R U . . .
C16 C 0.0417(4) 0.42501(19) 0.1997(3) 0.0372(11) Uani 1 1 d . . . . .
H16 H 0.023436 0.458006 0.235887 0.045 Uiso 1 1 calc R U . . .
C15 C 0.8296(4) 0.51056(19) 0.5033(4) 0.0447(12) Uani 1 1 d . . . . .
H15A H 0.852917 0.544768 0.467399 0.054 Uiso 1 1 calc R U . . .
H15B H 0.902394 0.501754 0.565267 0.054 Uiso 1 1 calc R U . . .
C14 C -0.0243(4) 0.3742(2) 0.2039(4) 0.0479(13) Uani 1 1 d . . . . .
H14 H -0.087487 0.372609 0.242983 0.058 Uiso 1 1 calc R U . . .
C13 C 0.7076(4) 0.52354(19) 0.5411(4) 0.0449(12) Uani 1 1 d . . . . .
H13A H 0.726800 0.554284 0.595269 0.054 Uiso 1 1 calc R U . . .
H13B H 0.638024 0.537298 0.480527 0.054 Uiso 1 1 calc R U . . .
C12 C 0.7504(4) 0.5209(2) 0.1460(3) 0.0437(12) Uani 1 1 d . . . . .
H12 H 0.801706 0.496666 0.114988 0.052 Uiso 1 1 calc R U . . .
C11 C 0.7968(4) 0.19537(18) 0.2215(3) 0.0433(12) Uani 1 1 d . . . . .
H11A H 0.733630 0.165200 0.222617 0.065 Uiso 1 1 calc R U . . .
H11B H 0.882281 0.182949 0.262740 0.065 Uiso 1 1 calc R U . . .
H11C H 0.798784 0.202804 0.148112 0.065 Uiso 1 1 calc R U . . .
C10 C 0.6623(4) 0.47001(19) 0.5882(3) 0.0404(11) Uani 1 1 d . . . . .
H10A H 0.727432 0.459296 0.654155 0.049 Uiso 1 1 calc R U . . .
H10B H 0.580676 0.478608 0.606877 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8070(4) 0.5656(2) 0.2103(4) 0.0501(13) Uani 1 1 d . . . . .
H9 H 0.896934 0.572375 0.223209 0.060 Uiso 1 1 calc R U . . .
C8 C 0.4254(4) 0.2478(2) 0.1304(3) 0.0419(12) Uani 1 1 d . . . . .
H8A H 0.390681 0.285736 0.142991 0.050 Uiso 1 1 calc R U . . .
H8B H 0.421075 0.222196 0.189804 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7327(4) 0.6007(2) 0.2562(4) 0.0513(13) Uani 1 1 d . . . . .
H7 H 0.772032 0.631323 0.301213 0.062 Uiso 1 1 calc R U . . .
C6 C 0.5731(4) 0.2917(2) 0.0326(3) 0.0482(13) Uani 1 1 d . . . . .
H6A H 0.663689 0.294090 0.028673 0.058 Uiso 1 1 calc R U . . .
H6B H 0.543909 0.331003 0.043594 0.058 Uiso 1 1 calc R U . . .
C5 C 0.0014(4) 0.3260(2) 0.1519(4) 0.0561(14) Uani 1 1 d . . . . .
H5 H -0.043770 0.291280 0.155090 0.067 Uiso 1 1 calc R U . . .
C4 C 0.3441(4) 0.2228(2) 0.0258(4) 0.0527(14) Uani 1 1 d . . . . .
H4A H 0.375479 0.183737 0.016229 0.063 Uiso 1 1 calc R U . . .
H4B H 0.253355 0.219569 0.029107 0.063 Uiso 1 1 calc R U . . .
C3 C 0.0936(4) 0.3283(2) 0.0947(4) 0.0509(13) Uani 1 1 d . . . . .
H3 H 0.111179 0.295004 0.058812 0.061 Uiso 1 1 calc R U . . .
C2 C 0.3502(5) 0.2596(2) -0.0683(4) 0.0558(14) Uani 1 1 d . . . . .
H2A H 0.310518 0.297369 -0.062871 0.067 Uiso 1 1 calc R U . . .
H2B H 0.301029 0.240934 -0.134607 0.067 Uiso 1 1 calc R U . . .
C1 C 0.4894(5) 0.2678(2) -0.0716(4) 0.0606(15) Uani 1 1 d . . . . .
H1A H 0.492167 0.294406 -0.130069 0.073 Uiso 1 1 calc R U . . .
H1B H 0.525027 0.230500 -0.086625 0.073 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 C34 1.819(5) . ?
Cu1 N1 1.943(3) . ?
Cu1 N2 1.948(3) . ?
N2 C32 1.342(5) . ?
N2 C35 1.479(5) . ?
N1 C27 1.326(5) . ?
N1 C25 1.479(5) . ?
N3 C34 1.165(5) . ?
N3 C36 1.406(5) . ?
C36 C28 1.395(5) . ?
C36 C33 1.422(5) . ?
C35 C31 1.523(5) . ?
C35 C29 1.538(5) . ?
C33 C21 1.392(5) . ?
C33 C30 1.489(5) . ?
C32 C23 1.407(5) . ?
C32 C17 1.534(5) . ?
C31 C15 1.527(5) . ?
C30 C22 1.403(5) . ?
C30 C16 1.405(5) . ?
C29 C10 1.523(5) . ?
C28 C24 1.395(5) . ?
C28 C26 1.498(5) . ?
C27 C23 1.410(5) . ?
C27 C11 1.529(5) . ?
C26 C18 1.399(6) . ?
C26 C19 1.403(5) . ?
C25 C6 1.519(5) . ?
C25 C8 1.530(5) . ?
C24 C20 1.395(5) . ?
C22 C3 1.383(6) . ?
C21 C20 1.377(5) . ?
C19 C12 1.398(5) . ?
C18 C7 1.399(6) . ?
C16 C14 1.390(6) . ?
C15 C13 1.547(5) . ?
C14 C5 1.378(6) . ?
C13 C10 1.526(6) . ?
C12 C9 1.379(6) . ?
C9 C7 1.384(6) . ?
C8 C4 1.532(6) . ?
C6 C1 1.529(6) . ?
C5 C3 1.388(6) . ?
C4 C2 1.515(6) . ?
C2 C1 1.519(6) . ?

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
C34 Cu1 N1 131.93(16) . . ?
C34 Cu1 N2 127.32(16) . . ?
N1 Cu1 N2 100.19(14) . . ?
C32 N2 C35 118.1(3) . . ?
C32 N2 Cu1 120.3(3) . . ?
C35 N2 Cu1 120.6(2) . . ?
C27 N1 C25 118.6(3) . . ?
C27 N1 Cu1 120.8(3) . . ?
C25 N1 Cu1 120.4(3) . . ?
C34 N3 C36 175.3(4) . . ?
C28 C36 N3 118.9(3) . . ?
C28 C36 C33 122.0(3) . . ?
N3 C36 C33 119.0(3) . . ?
N2 C35 C31 112.1(3) . . ?
N2 C35 C29 111.9(3) . . ?
C31 C35 C29 109.5(3) . . ?
N3 C34 Cu1 174.0(4) . . ?
C21 C33 C36 117.5(4) . . ?
C21 C33 C30 120.1(3) . . ?
C36 C33 C30 122.4(3) . . ?
N2 C32 C23 123.1(4) . . ?
N2 C32 C17 121.6(4) . . ?
C23 C32 C17 115.3(3) . . ?
C35 C31 C15 111.0(3) . . ?
C22 C30 C16 118.6(4) . . ?
C22 C30 C33 121.0(3) . . ?
C16 C30 C33 120.4(4) . . ?
C10 C29 C35 110.2(3) . . ?
C24 C28 C36 117.9(4) . . ?
C24 C28 C26 118.9(4) . . ?
C36 C28 C26 123.2(3) . . ?
N1 C27 C23 123.7(4) . . ?
N1 C27 C11 121.3(4) . . ?
C23 C27 C11 115.0(4) . . ?
C18 C26 C19 118.5(4) . . ?
C18 C26 C28 119.1(4) . . ?
C19 C26 C28 122.3(4) . . ?
N1 C25 C6 110.6(3) . . ?
N1 C25 C8 112.3(3) . . ?
C6 C25 C8 110.2(4) . . ?
C28 C24 C20 121.2(4) . . ?
C32 C23 C27 131.1(4) . . ?
C3 C22 C30 120.2(4) . . ?
C20 C21 C33 121.5(4) . . ?
C21 C20 C24 119.9(4) . . ?
C12 C19 C26 120.3(4) . . ?
C7 C18 C26 120.5(4) . . ?
C14 C16 C30 120.4(4) . . ?
C31 C15 C13 110.6(3) . . ?
C5 C14 C16 120.4(4) . . ?
C10 C13 C15 110.8(4) . . ?
C9 C12 C19 120.5(4) . . ?
C29 C10 C13 111.9(3) . . ?
C12 C9 C7 120.0(4) . . ?
C25 C8 C4 109.9(3) . . ?
C9 C7 C18 120.2(5) . . ?
C25 C6 C1 111.2(4) . . ?
C14 C5 C3 119.8(4) . . ?
C2 C4 C8 111.9(4) . . ?
C22 C3 C5 120.7(4) . . ?
C4 C2 C1 110.3(4) . . ?
C2 C1 C6 112.0(4) . . ?

_refine_diff_density_max         0.395
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.079

####################################################################### 
# 
# 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_dipp-Ardipp2
_database_code_depnum_ccdc_archive 'CCDC 2464284'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C67 H86 Cu N3'
_chemical_formula_weight         996.92

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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   14.263(3)
_cell_length_b                   18.014(4)
_cell_length_c                   22.688(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5829(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9944
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      26.99

_exptl_crystal_description       rock
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_F_000             2152
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.416
_shelx_estimated_absorpt_T_min   0.875
_shelx_estimated_absorpt_T_max   0.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7182
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35935
_diffrn_reflns_av_unetI/netI     0.0382
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.443
_diffrn_reflns_theta_max         27.464
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             13228
_reflns_number_gt                11845
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_max     0.981
_reflns_Friedel_fraction_full    0.995

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0503P)²+0.3319P] 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_abs_structure_details 
; 
 Flack x determined using 4809 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.006(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13228
_refine_ls_number_parameters     681
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0335
_refine_ls_wR_factor_ref         0.0892
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.041
_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 0.32549(2) 0.38644(2) 0.69132(2) 0.02464(8) Uani 1 1 d . . . . .
N1 N 0.44305(14) 0.38850(13) 0.73688(9) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.25974(15) 0.31455(11) 0.74205(9) 0.0257(4) Uani 1 1 d . . . . .
N3 N 0.25697(13) 0.47614(11) 0.58713(8) 0.0198(4) Uani 1 1 d . . . . .
C1 C 0.5504(2) 0.35059(19) 0.81620(14) 0.0467(7) Uani 1 1 d . . . . .
H1A H 0.601169 0.335164 0.789781 0.070 Uiso 1 1 calc R U . . .
H1B H 0.548434 0.317450 0.850433 0.070 Uiso 1 1 calc R U . . .
H1C H 0.561589 0.401616 0.829434 0.070 Uiso 1 1 calc R U . . .
C2 C 0.45781(19) 0.34679(15) 0.78368(11) 0.0309(6) Uani 1 1 d . . . . .
C3 C 0.39173(18) 0.29699(15) 0.80726(12) 0.0314(5) Uani 1 1 d . . . . .
H3A H 0.412733 0.268489 0.839918 0.038 Uiso 1 1 calc R U . . .
C4 C 0.29915(19) 0.28353(14) 0.78927(10) 0.0275(5) Uani 1 1 d . . . . .
C5 C 0.2425(2) 0.23216(16) 0.82796(12) 0.0366(6) Uani 1 1 d . . . . .
H5A H 0.187835 0.258767 0.843351 0.055 Uiso 1 1 calc R U . . .
H5B H 0.281433 0.215020 0.860863 0.055 Uiso 1 1 calc R U . . .
H5C H 0.221598 0.189360 0.804779 0.055 Uiso 1 1 calc R U . . .
C10 C 0.28573(17) 0.43934(14) 0.62654(10) 0.0233(5) Uani 1 1 d . . . . .
C11 C 0.51684(18) 0.43736(15) 0.71739(11) 0.0298(6) Uani 1 1 d . . . . .
C12 C 0.51668(19) 0.51200(16) 0.73585(13) 0.0366(6) Uani 1 1 d D U . . .
C13 C 0.5860(2) 0.55938(17) 0.71308(16) 0.0462(8) Uani 1 1 d . . . . .
H13A H 0.587132 0.609997 0.724819 0.055 Uiso 1 1 calc R U . . .
C14 C 0.6526(2) 0.53357(18) 0.67389(16) 0.0493(8) Uani 1 1 d . . . . .
H14A H 0.698101 0.566585 0.658094 0.059 Uiso 1 1 calc R U . . .
C15 C 0.6530(2) 0.46003(17) 0.65784(15) 0.0438(7) Uani 1 1 d . . . . .
H15A H 0.699589 0.442610 0.631322 0.053 Uiso 1 1 calc R U . . .
C16 C 0.58665(19) 0.41058(15) 0.67950(13) 0.0357(6) Uani 1 1 d D U . . .
C21 C 0.16426(19) 0.29517(13) 0.72939(10) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.09143(18) 0.34176(15) 0.74956(11) 0.0287(5) Uani 1 1 d . . . . .
C23 C -0.0005(2) 0.32404(17) 0.73372(12) 0.0350(6) Uani 1 1 d . . . . .
H23A H -0.050250 0.355521 0.745938 0.042 Uiso 1 1 calc R U . . .
C24 C -0.0205(2) 0.26156(18) 0.70060(12) 0.0395(7) Uani 1 1 d . . . . .
H24A H -0.083325 0.251037 0.689522 0.047 Uiso 1 1 calc R U . . .
C25 C 0.0517(2) 0.21412(16) 0.68352(12) 0.0371(6) Uani 1 1 d . . . . .
H25A H 0.036990 0.170095 0.662388 0.045 Uiso 1 1 calc R U . . .
C26 C 0.14516(19) 0.22999(14) 0.69685(11) 0.0307(5) Uani 1 1 d . . . . .
C31 C 0.39338(18) 0.50651(14) 0.49564(10) 0.0262(5) Uani 1 1 d . . . . .
C32 C 0.46893(19) 0.55415(16) 0.51029(11) 0.0327(6) Uani 1 1 d . . . . .
C33 C 0.5599(2) 0.5266(2) 0.50421(13) 0.0452(8) Uani 1 1 d . . . . .
H33A H 0.611647 0.557327 0.514156 0.054 Uiso 1 1 calc R U . . .
C34 C 0.5759(2) 0.4555(2) 0.48399(15) 0.0522(9) Uani 1 1 d . . . . .
H34A H 0.638436 0.438215 0.479517 0.063 Uiso 1 1 calc R U . . .
C35 C 0.5020(2) 0.40912(18) 0.47021(13) 0.0427(7) Uani 1 1 d . . . . .
H35A H 0.514302 0.360209 0.456578 0.051 Uiso 1 1 calc R U . . .
C36 C 0.40917(19) 0.43337(15) 0.47610(11) 0.0310(6) Uani 1 1 d . . . . .
C41 C 0.22921(17) 0.51939(13) 0.53952(10) 0.0213(5) Uani 1 1 d . . . . .
C42 C 0.29559(16) 0.53586(13) 0.49587(10) 0.0234(5) Uani 1 1 d . . . . .
C43 C 0.26511(19) 0.57984(15) 0.44841(11) 0.0303(6) Uani 1 1 d . . . . .
H43A H 0.308502 0.592584 0.418291 0.036 Uiso 1 1 calc R U . . .
C44 C 0.1738(2) 0.60509(15) 0.44431(11) 0.0338(5) Uani 1 1 d . . . . .
H44A H 0.154856 0.634417 0.411600 0.041 Uiso 1 1 calc R U . . .
C45 C 0.10997(19) 0.58734(14) 0.48825(12) 0.0305(6) Uani 1 1 d . . . . .
H45A H 0.047355 0.604948 0.485327 0.037 Uiso 1 1 calc R U . . .
C46 C 0.13576(17) 0.54424(13) 0.53657(10) 0.0223(5) Uani 1 1 d . . . . .
C51 C 0.06254(16) 0.52626(14) 0.58176(10) 0.0246(5) Uani 1 1 d . . . . .
C52 C 0.01409(18) 0.45830(14) 0.57798(11) 0.0285(5) Uani 1 1 d . . . . .
C53 C -0.05803(19) 0.44510(17) 0.61795(12) 0.0350(6) Uani 1 1 d . . . . .
H53A H -0.091016 0.399324 0.616462 0.042 Uiso 1 1 calc R U . . .
C54 C -0.08254(19) 0.49750(18) 0.65983(13) 0.0391(7) Uani 1 1 d . . . . .
H54A H -0.132297 0.487622 0.686534 0.047 Uiso 1 1 calc R U . . .
C55 C -0.0349(2) 0.56402(17) 0.66288(13) 0.0375(6) Uani 1 1 d . . . . .
H55A H -0.052592 0.599621 0.691699 0.045 Uiso 1 1 calc R U . . .
C56 C 0.03920(18) 0.58012(14) 0.62426(12) 0.0291(5) Uani 1 1 d . . . . .
C221 C 0.0354(2) 0.42768(19) 0.83201(15) 0.0459(7) Uani 1 1 d . . . . .
H22A H 0.018292 0.383506 0.854820 0.069 Uiso 1 1 calc R U . . .
H22B H 0.056911 0.466760 0.858843 0.069 Uiso 1 1 calc R U . . .
H22C H -0.019389 0.445293 0.810015 0.069 Uiso 1 1 calc R U . . .
C222 C 0.1134(2) 0.40827(15) 0.78921(11) 0.0329(6) Uani 1 1 d . . . . .
H22D H 0.169350 0.394440 0.813411 0.039 Uiso 1 1 calc R U . . .
C223 C 0.1405(2) 0.47680(17) 0.75348(13) 0.0452(8) Uani 1 1 d . . . . .
H22E H 0.190895 0.463957 0.725928 0.068 Uiso 1 1 calc R U . . .
H22F H 0.085884 0.494490 0.731366 0.068 Uiso 1 1 calc R U . . .
H22G H 0.162184 0.515957 0.780195 0.068 Uiso 1 1 calc R U . . .
C261 C 0.2552(3) 0.1994(2) 0.61404(15) 0.0555(9) Uani 1 1 d . . . . .
H26A H 0.306207 0.166414 0.601821 0.083 Uiso 1 1 calc R U . . .
H26B H 0.201990 0.193595 0.587078 0.083 Uiso 1 1 calc R U . . .
H26C H 0.276968 0.251000 0.613082 0.083 Uiso 1 1 calc R U . . .
C262 C 0.2244(2) 0.17952(16) 0.67677(12) 0.0378(7) Uani 1 1 d . . . . .
H26D H 0.279076 0.188678 0.703412 0.045 Uiso 1 1 calc R U . . .
C263 C 0.2001(3) 0.09693(17) 0.68090(16) 0.0544(9) Uani 1 1 d . . . . .
H26E H 0.253681 0.067346 0.667438 0.082 Uiso 1 1 calc R U . . .
H26F H 0.185617 0.084209 0.721894 0.082 Uiso 1 1 calc R U . . .
H26G H 0.145594 0.086362 0.656019 0.082 Uiso 1 1 calc R U . . .
C321 C 0.5337(3) 0.6862(2) 0.52519(17) 0.0613(10) Uani 1 1 d . . . . .
H32A H 0.516228 0.735089 0.540613 0.092 Uiso 1 1 calc R U . . .
H32B H 0.588072 0.667323 0.546970 0.092 Uiso 1 1 calc R U . . .
H32C H 0.549639 0.690540 0.483315 0.092 Uiso 1 1 calc R U . . .
C322 C 0.4510(2) 0.63230(16) 0.53255(13) 0.0379(7) Uani 1 1 d . . . . .
H32D H 0.397489 0.652804 0.509163 0.046 Uiso 1 1 calc R U . . .
C323 C 0.4203(3) 0.63135(19) 0.59731(14) 0.0515(8) Uani 1 1 d . . . . .
H32E H 0.409145 0.682308 0.610713 0.077 Uiso 1 1 calc R U . . .
H32F H 0.362489 0.602401 0.601248 0.077 Uiso 1 1 calc R U . . .
H32G H 0.469729 0.608751 0.621371 0.077 Uiso 1 1 calc R U . . .
C361 C 0.3439(3) 0.30143(17) 0.47327(15) 0.0525(9) Uani 1 1 d . . . . .
H36A H 0.289307 0.272373 0.460829 0.079 Uiso 1 1 calc R U . . .
H36B H 0.399849 0.283524 0.452595 0.079 Uiso 1 1 calc R U . . .
H36C H 0.352833 0.295950 0.515877 0.079 Uiso 1 1 calc R U . . .
C362 C 0.3280(2) 0.38316(15) 0.45847(11) 0.0361(6) Uani 1 1 d . . . . .
H36D H 0.271679 0.399869 0.481142 0.043 Uiso 1 1 calc R U . . .
C363 C 0.3054(3) 0.3926(2) 0.39311(14) 0.0584(9) Uani 1 1 d . . . . .
H36E H 0.253103 0.359983 0.382448 0.088 Uiso 1 1 calc R U . . .
H36F H 0.288040 0.444323 0.385365 0.088 Uiso 1 1 calc R U . . .
H36G H 0.360611 0.379559 0.369563 0.088 Uiso 1 1 calc R U . . .
C521 C 0.0762(2) 0.33022(18) 0.55681(15) 0.0486(8) Uani 1 1 d . . . . .
H52A H 0.089993 0.294955 0.525096 0.073 Uiso 1 1 calc R U . . .
H52B H 0.133849 0.341386 0.578540 0.073 Uiso 1 1 calc R U . . .
H52C H 0.029960 0.308465 0.583714 0.073 Uiso 1 1 calc R U . . .
C522 C 0.0369(2) 0.40127(15) 0.53062(12) 0.0357(6) Uani 1 1 d . . . . .
H52D H 0.086865 0.423126 0.504990 0.043 Uiso 1 1 calc R U . . .
C523 C -0.0476(2) 0.38487(19) 0.49120(13) 0.0480(7) Uani 1 1 d . . . . .
H52E H -0.071694 0.431426 0.474802 0.072 Uiso 1 1 calc R U . . .
H52F H -0.028442 0.351904 0.459014 0.072 Uiso 1 1 calc R U . . .
H52G H -0.096713 0.360759 0.514548 0.072 Uiso 1 1 calc R U . . .
C561 C 0.0272(2) 0.71968(17) 0.63108(15) 0.0475(8) Uani 1 1 d . . . . .
H56A H 0.064510 0.765179 0.634319 0.071 Uiso 1 1 calc R U . . .
H56B H -0.010211 0.721316 0.594873 0.071 Uiso 1 1 calc R U . . .
H56C H -0.014595 0.715627 0.665212 0.071 Uiso 1 1 calc R U . . .
C562 C 0.0923(2) 0.65274(15) 0.62927(13) 0.0340(6) Uani 1 1 d . . . . .
H56D H 0.132744 0.657646 0.593474 0.041 Uiso 1 1 calc R U . . .
C563 C 0.1564(2) 0.65237(18) 0.68298(16) 0.0510(8) Uani 1 1 d . . . . .
H56E H 0.190011 0.699744 0.685345 0.077 Uiso 1 1 calc R U . . .
H56F H 0.118835 0.645419 0.718703 0.077 Uiso 1 1 calc R U . . .
H56G H 0.201744 0.611710 0.679429 0.077 Uiso 1 1 calc R U . . .
C1S C 0.7380(2) 0.3802(2) 0.91514(17) 0.0547(9) Uani 1 1 d . . . . .
C2S C 0.7384(3) 0.3111(2) 0.9394(2) 0.0728(12) Uani 1 1 d . . . . .
H2SA H 0.758615 0.269499 0.917087 0.087 Uiso 1 1 calc R U . . .
C3S C 0.7075(3) 0.3018(3) 0.9998(3) 0.0819(14) Uani 1 1 d . . . . .
H3SA H 0.708566 0.254086 1.017632 0.098 Uiso 1 1 calc R U . . .
C4S C 0.6769(3) 0.3618(2) 1.03106(18) 0.0619(9) Uani 1 1 d . . . . .
H4SA H 0.657378 0.357263 1.070930 0.074 Uiso 1 1 calc R U . . .
C5S C 0.6755(3) 0.4285(2) 1.00286(18) 0.0647(10) Uani 1 1 d . . . . .
H5SA H 0.652614 0.470642 1.023568 0.078 Uiso 1 1 calc R U . . .
C7S C 0.7777(3) 0.3916(3) 0.8522(2) 0.0803(13) Uani 1 1 d . . . . .
H7S1 H 0.742185 0.430764 0.832188 0.120 Uiso 1 1 calc R U . . .
H7S2 H 0.772075 0.345187 0.829885 0.120 Uiso 1 1 calc R U . . .
H7S3 H 0.843805 0.405943 0.854681 0.120 Uiso 1 1 calc R U . . .
C56S C 0.7055(3) 0.4377(2) 0.94610(19) 0.0603(10) Uani 1 1 d . . . . .
H56H H 0.703178 0.485500 0.928505 0.072 Uiso 1 1 calc R U . . .
C122 C 0.4443(2) 0.54129(18) 0.77968(14) 0.0441(7) Uani 1 1 d D U . . .
H12X H 0.390022 0.506240 0.777647 0.053 Uiso 0.27(3) 1 calc R U P A 1
H12Y H 0.406759 0.497966 0.793917 0.053 Uiso 0.73(3) 1 calc R U P A 2
C121 C 0.475(2) 0.542(2) 0.8425(7) 0.079(6) Uani 0.27(3) 1 d D U P A 1
H12A H 0.424047 0.561491 0.867109 0.118 Uiso 0.27(3) 1 calc R U P A 1
H12B H 0.489962 0.491259 0.854920 0.118 Uiso 0.27(3) 1 calc R U P A 1
H12C H 0.530348 0.573482 0.846638 0.118 Uiso 0.27(3) 1 calc R U P A 1
C123 C 0.406(2) 0.6182(13) 0.7605(13) 0.060(5) Uani 0.27(3) 1 d D U P A 1
H12D H 0.386165 0.616024 0.719085 0.090 Uiso 0.27(3) 1 calc R U P A 1
H12E H 0.351577 0.631246 0.785090 0.090 Uiso 0.27(3) 1 calc R U P A 1
H12F H 0.454622 0.655859 0.765161 0.090 Uiso 0.27(3) 1 calc R U P A 1
C124 C 0.4925(7) 0.5767(9) 0.8340(4) 0.081(3) Uani 0.73(3) 1 d D U P A 2
H12G H 0.536026 0.540935 0.851523 0.121 Uiso 0.73(3) 1 calc R U P A 2
H12H H 0.527070 0.621105 0.821662 0.121 Uiso 0.73(3) 1 calc R U P A 2
H12I H 0.444819 0.590589 0.863073 0.121 Uiso 0.73(3) 1 calc R U P A 2
C125 C 0.3779(7) 0.5953(7) 0.7527(4) 0.059(2) Uani 0.73(3) 1 d D U P A 2
H12J H 0.333167 0.612318 0.782563 0.089 Uiso 0.73(3) 1 calc R U P A 2
H12K H 0.412984 0.637954 0.737358 0.089 Uiso 0.73(3) 1 calc R U P A 2
H12L H 0.343907 0.571302 0.720360 0.089 Uiso 0.73(3) 1 calc R U P A 2
C162 C 0.5913(2) 0.32820(18) 0.66350(15) 0.0481(7) Uani 1 1 d D U . . .
H16X H 0.566844 0.299671 0.698044 0.058 Uiso 0.27(3) 1 calc R U P A 1
H16Y H 0.548153 0.300537 0.690411 0.058 Uiso 0.73(3) 1 calc R U P A 2
C161 C 0.5218(16) 0.3155(9) 0.6113(7) 0.068(4) Uani 0.47(3) 1 d D U P B 1
H16A H 0.460221 0.335787 0.621696 0.102 Uiso 0.47(3) 1 calc R U P B 1
H16B H 0.545527 0.340647 0.576038 0.102 Uiso 0.47(3) 1 calc R U P B 1
H16C H 0.516097 0.262225 0.603531 0.102 Uiso 0.47(3) 1 calc R U P B 1
C163 C 0.6853(11) 0.2983(10) 0.6495(14) 0.085(4) Uani 0.47(3) 1 d D U P B 1
H16D H 0.680144 0.245415 0.639974 0.128 Uiso 0.47(3) 1 calc R U P B 1
H16E H 0.711396 0.325059 0.615675 0.128 Uiso 0.47(3) 1 calc R U P B 1
H16F H 0.726640 0.304663 0.683656 0.128 Uiso 0.47(3) 1 calc R U P B 1
C164 C 0.5635(16) 0.3114(9) 0.6013(5) 0.073(3) Uani 0.53(3) 1 d D U P B 2
H16G H 0.568143 0.257893 0.594238 0.110 Uiso 0.53(3) 1 calc R U P B 2
H16H H 0.498709 0.327674 0.594683 0.110 Uiso 0.53(3) 1 calc R U P B 2
H16I H 0.605270 0.337800 0.574111 0.110 Uiso 0.53(3) 1 calc R U P B 2
C165 C 0.6946(7) 0.2990(8) 0.6744(6) 0.055(2) Uani 0.53(3) 1 d D U P B 2
H16J H 0.713195 0.309801 0.715078 0.082 Uiso 0.53(3) 1 calc R U P B 2
H16K H 0.696722 0.245274 0.667715 0.082 Uiso 0.53(3) 1 calc R U P B 2
H16L H 0.737662 0.323823 0.647144 0.082 Uiso 0.53(3) 1 calc R U P B 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 C10 1.841(2) . ?
Cu1 N1 1.970(2) . ?
Cu1 N2 1.970(2) . ?
N1 C2 1.318(3) . ?
N1 C11 1.442(3) . ?
N2 C4 1.333(3) . ?
N2 C21 1.435(3) . ?
N3 C10 1.186(3) . ?
N3 C41 1.389(3) . ?
C1 C2 1.515(4) . ?
C2 C3 1.407(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.509(4) . ?
C11 C16 1.401(4) . ?
C11 C12 1.408(4) . ?
C12 C13 1.405(4) . ?
C12 C122 1.527(4) . ?
C13 C14 1.382(4) . ?
C14 C15 1.374(4) . ?
C15 C16 1.389(4) . ?
C16 C162 1.529(4) . ?
C21 C22 1.412(4) . ?
C21 C26 1.414(4) . ?
C22 C23 1.396(4) . ?
C22 C222 1.531(4) . ?
C23 C24 1.383(4) . ?
C24 C25 1.393(4) . ?
C25 C26 1.397(4) . ?
C26 C262 1.521(4) . ?
C31 C36 1.408(4) . ?
C31 C32 1.417(4) . ?
C31 C42 1.492(4) . ?
C32 C33 1.396(4) . ?
C32 C322 1.517(4) . ?
C33 C34 1.380(5) . ?
C34 C35 1.380(5) . ?
C35 C36 1.401(4) . ?
C36 C362 1.523(4) . ?
C41 C42 1.402(3) . ?
C41 C46 1.408(3) . ?
C42 C43 1.406(3) . ?
C43 C44 1.383(4) . ?
C44 C45 1.387(4) . ?
C45 C46 1.393(3) . ?
C46 C51 1.499(3) . ?
C51 C56 1.408(3) . ?
C51 C52 1.409(4) . ?
C52 C53 1.392(4) . ?
C52 C522 1.522(4) . ?
C53 C54 1.384(4) . ?
C54 C55 1.379(4) . ?
C55 C56 1.403(4) . ?
C56 C562 1.516(4) . ?
C221 C222 1.518(4) . ?
C222 C223 1.527(4) . ?
C261 C262 1.532(4) . ?
C262 C263 1.530(4) . ?
C321 C322 1.537(4) . ?
C322 C323 1.533(4) . ?
C361 C362 1.527(4) . ?
C362 C363 1.527(4) . ?
C521 C522 1.518(4) . ?
C522 C523 1.530(4) . ?
C561 C562 1.523(4) . ?
C562 C563 1.524(4) . ?
C1S C56S 1.335(5) . ?
C1S C2S 1.361(6) . ?
C1S C7S 1.550(6) . ?
C2S C3S 1.449(7) . ?
C3S C4S 1.364(6) . ?
C4S C5S 1.362(5) . ?
C5S C56S 1.367(6) . ?
C122 C121 1.489(15) . ?
C122 C125 1.490(7) . ?
C122 C124 1.548(7) . ?
C122 C123 1.554(15) . ?
C162 C163 1.479(12) . ?
C162 C164 1.498(10) . ?
C162 C161 1.560(11) . ?
C162 C165 1.583(10) . ?

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
C10 Cu1 N1 132.16(10) . . ?
C10 Cu1 N2 131.30(10) . . ?
N1 Cu1 N2 96.38(9) . . ?
C2 N1 C11 118.6(2) . . ?
C2 N1 Cu1 123.23(18) . . ?
C11 N1 Cu1 118.17(16) . . ?
C4 N2 C21 117.3(2) . . ?
C4 N2 Cu1 122.99(18) . . ?
C21 N2 Cu1 119.65(15) . . ?
C10 N3 C41 176.3(2) . . ?
N1 C2 C3 124.3(2) . . ?
N1 C2 C1 120.4(3) . . ?
C3 C2 C1 115.3(2) . . ?
C4 C3 C2 129.1(2) . . ?
N2 C4 C3 123.9(2) . . ?
N2 C4 C5 119.9(2) . . ?
C3 C4 C5 116.1(2) . . ?
N3 C10 Cu1 175.9(2) . . ?
C16 C11 C12 120.8(3) . . ?
C16 C11 N1 119.8(2) . . ?
C12 C11 N1 119.4(2) . . ?
C13 C12 C11 118.0(3) . . ?
C13 C12 C122 120.4(3) . . ?
C11 C12 C122 121.6(3) . . ?
C14 C13 C12 121.1(3) . . ?
C15 C14 C13 119.8(3) . . ?
C14 C15 C16 121.5(3) . . ?
C15 C16 C11 118.7(3) . . ?
C15 C16 C162 120.6(3) . . ?
C11 C16 C162 120.7(3) . . ?
C22 C21 C26 121.4(2) . . ?
C22 C21 N2 119.3(2) . . ?
C26 C21 N2 119.3(2) . . ?
C23 C22 C21 118.1(2) . . ?
C23 C22 C222 121.5(2) . . ?
C21 C22 C222 120.3(2) . . ?
C24 C23 C22 121.3(3) . . ?
C23 C24 C25 119.9(3) . . ?
C24 C25 C26 121.3(3) . . ?
C25 C26 C21 117.8(3) . . ?
C25 C26 C262 121.5(2) . . ?
C21 C26 C262 120.7(2) . . ?
C36 C31 C32 121.2(2) . . ?
C36 C31 C42 118.8(2) . . ?
C32 C31 C42 119.7(2) . . ?
C33 C32 C31 117.9(3) . . ?
C33 C32 C322 121.3(3) . . ?
C31 C32 C322 120.8(2) . . ?
C34 C33 C32 121.1(3) . . ?
C33 C34 C35 120.7(3) . . ?
C34 C35 C36 120.8(3) . . ?
C35 C36 C31 118.2(3) . . ?
C35 C36 C362 120.6(3) . . ?
C31 C36 C362 121.1(2) . . ?
N3 C41 C42 118.4(2) . . ?
N3 C41 C46 119.0(2) . . ?
C42 C41 C46 122.6(2) . . ?
C41 C42 C43 116.9(2) . . ?
C41 C42 C31 124.0(2) . . ?
C43 C42 C31 119.1(2) . . ?
C44 C43 C42 121.9(2) . . ?
C43 C44 C45 119.6(2) . . ?
C44 C45 C46 121.4(2) . . ?
C45 C46 C41 117.7(2) . . ?
C45 C46 C51 118.3(2) . . ?
C41 C46 C51 124.0(2) . . ?
C56 C51 C52 121.7(2) . . ?
C56 C51 C46 119.0(2) . . ?
C52 C51 C46 119.2(2) . . ?
C53 C52 C51 118.1(2) . . ?
C53 C52 C522 120.2(2) . . ?
C51 C52 C522 121.6(2) . . ?
C54 C53 C52 121.2(3) . . ?
C55 C54 C53 120.2(3) . . ?
C54 C55 C56 121.3(3) . . ?
C55 C56 C51 117.6(2) . . ?
C55 C56 C562 120.5(2) . . ?
C51 C56 C562 121.9(2) . . ?
C221 C222 C223 109.8(2) . . ?
C221 C222 C22 114.0(2) . . ?
C223 C222 C22 111.9(2) . . ?
C26 C262 C263 113.2(3) . . ?
C26 C262 C261 110.6(3) . . ?
C263 C262 C261 110.4(3) . . ?
C32 C322 C323 110.9(2) . . ?
C32 C322 C321 114.9(3) . . ?
C323 C322 C321 109.3(3) . . ?
C36 C362 C363 110.4(3) . . ?
C36 C362 C361 113.7(3) . . ?
C363 C362 C361 110.6(2) . . ?
C521 C522 C52 111.8(2) . . ?
C521 C522 C523 110.9(2) . . ?
C52 C522 C523 112.0(2) . . ?
C56 C562 C561 112.4(2) . . ?
C56 C562 C563 110.9(2) . . ?
C561 C562 C563 110.4(2) . . ?
C56S C1S C2S 119.8(4) . . ?
C56S C1S C7S 120.6(4) . . ?
C2S C1S C7S 119.5(4) . . ?
C1S C2S C3S 119.2(4) . . ?
C4S C3S C2S 119.8(4) . . ?
C5S C4S C3S 117.4(4) . . ?
C4S C5S C56S 123.0(4) . . ?
C1S C56S C5S 120.7(4) . . ?
C121 C122 C12 115.4(12) . . ?
C125 C122 C12 112.8(4) . . ?
C125 C122 C124 109.9(5) . . ?
C12 C122 C124 111.1(5) . . ?
C121 C122 C123 111.4(12) . . ?
C12 C122 C123 111.4(10) . . ?
C163 C162 C16 116.3(8) . . ?
C164 C162 C16 114.1(7) . . ?
C163 C162 C161 111.1(8) . . ?
C16 C162 C161 107.1(6) . . ?
C164 C162 C165 109.1(7) . . ?
C16 C162 C165 109.0(6) . . ?

_refine_diff_density_max         0.309
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.040

####################################################################### 
# 
# 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_dipp-ArMes2
_database_code_depnum_ccdc_archive 'CCDC 2464282'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C54 H66 Cu N3'
_chemical_formula_weight         820.63

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                   11.455(2)
_cell_length_b                   11.955(2)
_cell_length_c                   21.253(4)
_cell_angle_alpha                79.082(2)
_cell_angle_beta                 89.214(2)
_cell_angle_gamma                67.827(2)
_cell_volume                     2641.2(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      25.86

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.032
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.447
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6962
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36365
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.978
_diffrn_reflns_theta_max         27.101
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11646
_reflns_number_gt                9569
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0598P)²+0.5304P] 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         11646
_refine_ls_number_parameters     559
_refine_ls_number_restraints     182
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0404
_refine_ls_wR_factor_ref         0.1160
_refine_ls_wR_factor_gt          0.1072
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_restrained_S_all      1.089
_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 0.70173(2) 0.35610(2) 0.29091(2) 0.02178(7) Uani 1 1 d . . . . .
N1 N 0.54928(13) 0.33123(13) 0.27149(7) 0.0231(3) Uani 1 1 d . . . . .
N2 N 0.78878(13) 0.19580(13) 0.34491(7) 0.0223(3) Uani 1 1 d . . . . .
N3 N 0.76673(14) 0.57800(14) 0.25694(7) 0.0250(3) Uani 1 1 d . . . . .
C1 C 0.40085(17) 0.22579(19) 0.28398(11) 0.0362(5) Uani 1 1 d . . . . .
H1A H 0.387518 0.231960 0.237791 0.054 Uiso 1 1 calc R U . . .
H1B H 0.333727 0.294308 0.297923 0.054 Uiso 1 1 calc R U . . .
H1C H 0.399215 0.147482 0.307349 0.054 Uiso 1 1 calc R U . . .
C2 C 0.52785(16) 0.23140(17) 0.29769(9) 0.0250(4) Uani 1 1 d . . . . .
C3 C 0.61569(16) 0.12952(17) 0.33897(9) 0.0271(4) Uani 1 1 d . . . . .
H3A H 0.589706 0.062893 0.353624 0.032 Uiso 1 1 calc R U . . .
C4 C 0.73704(16) 0.11245(16) 0.36167(9) 0.0244(4) Uani 1 1 d . . . . .
C5 C 0.81066(18) -0.00631(17) 0.40746(10) 0.0327(4) Uani 1 1 d . . . . .
H5A H 0.888961 -0.051076 0.388613 0.049 Uiso 1 1 calc R U . . .
H5B H 0.759834 -0.057027 0.415529 0.049 Uiso 1 1 calc R U . . .
H5C H 0.831073 0.011929 0.448014 0.049 Uiso 1 1 calc R U . . .
C11 C 0.45494(18) 0.43189(19) 0.22994(9) 0.0334(4) Uani 1 1 d . U . . .
C12 C 0.4546(2) 0.4350(3) 0.16333(11) 0.0616(6) Uani 1 1 d D U . . .
C13 C 0.3720(3) 0.5408(4) 0.12295(15) 0.0916(9) Uani 1 1 d . U . . .
H13A H 0.370288 0.545189 0.077846 0.110 Uiso 1 1 calc R U . . .
C14 C 0.2939(4) 0.6376(4) 0.14729(19) 0.0963(10) Uani 1 1 d . U . . .
H14A H 0.239460 0.709504 0.118808 0.116 Uiso 1 1 calc R U . . .
C15 C 0.2919(3) 0.6338(2) 0.21220(17) 0.0737(7) Uani 1 1 d . U . . .
H15A H 0.235792 0.702604 0.228010 0.088 Uiso 1 1 calc R U . . .
C16 C 0.37173(19) 0.52942(19) 0.25546(12) 0.0424(4) Uani 1 1 d . U . . .
C21 C 0.91217(16) 0.17299(15) 0.37111(9) 0.0238(4) Uani 1 1 d . . . . .
C22 C 1.01839(16) 0.12291(16) 0.33629(9) 0.0269(4) Uani 1 1 d . . . . .
C23 C 1.13448(18) 0.11845(19) 0.35805(11) 0.0355(5) Uani 1 1 d . . . . .
H23A H 1.206689 0.086093 0.334597 0.043 Uiso 1 1 calc R U . . .
C24 C 1.14701(18) 0.16004(19) 0.41298(11) 0.0386(5) Uani 1 1 d . . . . .
H24A H 1.226767 0.157439 0.426648 0.046 Uiso 1 1 calc R U . . .
C25 C 1.04292(18) 0.20540(18) 0.44789(10) 0.0339(4) Uani 1 1 d . . . . .
H25A H 1.052319 0.232951 0.485891 0.041 Uiso 1 1 calc R U . . .
C26 C 0.92399(17) 0.21173(16) 0.42862(9) 0.0271(4) Uani 1 1 d . . . . .
C31 C 0.87863(19) 0.5945(2) 0.13693(9) 0.0331(4) Uani 1 1 d . . . . .
C32 C 0.7885(2) 0.6158(2) 0.08810(12) 0.0523(6) Uani 1 1 d . . . . .
C33 C 0.8137(3) 0.5325(3) 0.04724(12) 0.0622(8) Uani 1 1 d . . . . .
H33A H 0.752979 0.547494 0.013432 0.075 Uiso 1 1 calc R U . . .
C34 C 0.9232(3) 0.4294(2) 0.05408(11) 0.0484(6) Uani 1 1 d . . . . .
C35 C 1.0103(2) 0.4100(2) 0.10275(11) 0.0425(5) Uani 1 1 d . . . . .
H35A H 1.086825 0.339467 0.107793 0.051 Uiso 1 1 calc R U . . .
C36 C 0.98996(19) 0.4908(2) 0.14510(10) 0.0358(5) Uani 1 1 d . . . . .
C37 C 0.6637(3) 0.7251(3) 0.08022(19) 0.0982(14) Uani 1 1 d . . . . .
H37A H 0.679347 0.800890 0.077783 0.147 Uiso 1 1 calc R U . . .
H37B H 0.613730 0.714863 0.117076 0.147 Uiso 1 1 calc R U . . .
H37C H 0.617218 0.730288 0.040696 0.147 Uiso 1 1 calc R U . . .
C38 C 0.9460(3) 0.3383(2) 0.00964(12) 0.0669(8) Uani 1 1 d . . . . .
H38A H 1.036663 0.300741 0.003892 0.100 Uiso 1 1 calc R U . . .
H38B H 0.900743 0.381654 -0.032116 0.100 Uiso 1 1 calc R U . . .
H38C H 0.915325 0.273930 0.028498 0.100 Uiso 1 1 calc R U . . .
C39 C 1.0866(2) 0.4637(3) 0.19936(14) 0.0608(7) Uani 1 1 d . . . . .
H39A H 1.093714 0.540545 0.204706 0.091 Uiso 1 1 calc R U . . .
H39B H 1.168766 0.406574 0.189382 0.091 Uiso 1 1 calc R U . . .
H39C H 1.060161 0.426258 0.239192 0.091 Uiso 1 1 calc R U . . .
C40 C 0.74266(15) 0.49059(16) 0.26950(8) 0.0230(4) Uani 1 1 d . . . . .
C41 C 0.79892(17) 0.68053(17) 0.23649(9) 0.0277(4) Uani 1 1 d . . . . .
C42 C 0.85563(19) 0.68940(19) 0.17784(9) 0.0324(4) Uani 1 1 d . . . . .
C43 C 0.8864(2) 0.7914(2) 0.15764(10) 0.0469(6) Uani 1 1 d . . . . .
H43A H 0.926460 0.799115 0.118520 0.056 Uiso 1 1 calc R U . . .
C44 C 0.8597(3) 0.8827(2) 0.19373(11) 0.0535(7) Uani 1 1 d . . . . .
H44A H 0.880733 0.952451 0.178897 0.064 Uiso 1 1 calc R U . . .
C45 C 0.8026(2) 0.8725(2) 0.25110(10) 0.0447(6) Uani 1 1 d . . . . .
H45A H 0.784335 0.935719 0.275245 0.054 Uiso 1 1 calc R U . . .
C46 C 0.77149(19) 0.77035(18) 0.27406(9) 0.0312(4) Uani 1 1 d . . . . .
C51 C 0.70844(19) 0.76289(17) 0.33613(9) 0.0297(4) Uani 1 1 d . . . . .
C52 C 0.5779(2) 0.82585(18) 0.33568(10) 0.0364(5) Uani 1 1 d . . . . .
C53 C 0.5213(2) 0.8287(2) 0.39397(12) 0.0450(6) Uani 1 1 d . . . . .
H53A H 0.432690 0.872186 0.393946 0.054 Uiso 1 1 calc R U . . .
C54 C 0.5900(2) 0.7704(2) 0.45190(11) 0.0445(6) Uani 1 1 d . . . . .
C55 C 0.7188(2) 0.7061(2) 0.45114(10) 0.0384(5) Uani 1 1 d . . . . .
H55A H 0.766824 0.664384 0.490615 0.046 Uiso 1 1 calc R U . . .
C56 C 0.77985(19) 0.70095(18) 0.39381(9) 0.0323(4) Uani 1 1 d . . . . .
C57 C 0.4996(2) 0.8895(2) 0.27330(13) 0.0542(6) Uani 1 1 d . . . . .
H57A H 0.410713 0.928469 0.282225 0.081 Uiso 1 1 calc R U . . .
H57B H 0.508412 0.828851 0.246487 0.081 Uiso 1 1 calc R U . . .
H57C H 0.528886 0.952526 0.250663 0.081 Uiso 1 1 calc R U . . .
C58 C 0.5255(3) 0.7748(3) 0.51485(13) 0.0713(9) Uani 1 1 d . . . . .
H58A H 0.455126 0.854561 0.511524 0.107 Uiso 1 1 calc R U . . .
H58B H 0.586426 0.764106 0.549613 0.107 Uiso 1 1 calc R U . . .
H58C H 0.493395 0.708515 0.524006 0.107 Uiso 1 1 calc R U . . .
C59 C 0.9199(2) 0.6312(2) 0.39457(11) 0.0470(6) Uani 1 1 d . . . . .
H59A H 0.959566 0.686676 0.373288 0.071 Uiso 1 1 calc R U . . .
H59B H 0.936714 0.563113 0.371834 0.071 Uiso 1 1 calc R U . . .
H59C H 0.954712 0.598132 0.439093 0.071 Uiso 1 1 calc R U . . .
C161 C 0.4218(2) 0.6133(3) 0.34661(17) 0.0695(8) Uani 1 1 d . U . . .
H16A H 0.419286 0.607530 0.393191 0.104 Uiso 1 1 calc R U . . .
H16B H 0.509259 0.592162 0.334490 0.104 Uiso 1 1 calc R U . . .
H16C H 0.370290 0.697563 0.324780 0.104 Uiso 1 1 calc R U . . .
C162 C 0.3694(2) 0.5233(2) 0.32682(13) 0.0475(5) Uani 1 1 d . U . . .
H16D H 0.425707 0.437979 0.348346 0.057 Uiso 1 1 calc R U . . .
C163 C 0.2366(2) 0.5477(3) 0.35079(16) 0.0647(7) Uani 1 1 d . U . . .
H16E H 0.239463 0.542777 0.397334 0.097 Uiso 1 1 calc R U . . .
H16F H 0.178679 0.630022 0.329496 0.097 Uiso 1 1 calc R U . . .
H16G H 0.206776 0.485781 0.340837 0.097 Uiso 1 1 calc R U . . .
C221 C 1.1045(2) -0.0517(2) 0.27568(13) 0.0553(7) Uani 1 1 d . . . . .
H22A H 1.098645 -0.108514 0.314256 0.083 Uiso 1 1 calc R U . . .
H22B H 1.088742 -0.079788 0.237414 0.083 Uiso 1 1 calc R U . . .
H22C H 1.189182 -0.049489 0.275492 0.083 Uiso 1 1 calc R U . . .
C222 C 1.00632(18) 0.07727(17) 0.27549(10) 0.0314(4) Uani 1 1 d . . . . .
H22D H 0.921049 0.072830 0.273472 0.038 Uiso 1 1 calc R U . . .
C223 C 1.0129(3) 0.1677(2) 0.21627(12) 0.0587(7) Uani 1 1 d . . . . .
H22E H 1.004983 0.136545 0.177737 0.088 Uiso 1 1 calc R U . . .
H22F H 0.943973 0.247733 0.214912 0.088 Uiso 1 1 calc R U . . .
H22G H 1.094102 0.177136 0.217901 0.088 Uiso 1 1 calc R U . . .
C261 C 0.7668(2) 0.40109(19) 0.46040(11) 0.0442(5) Uani 1 1 d . . . . .
H26A H 0.693477 0.431145 0.485876 0.066 Uiso 1 1 calc R U . . .
H26B H 0.835492 0.421093 0.475630 0.066 Uiso 1 1 calc R U . . .
H26C H 0.743329 0.440565 0.415118 0.066 Uiso 1 1 calc R U . . .
C262 C 0.81035(18) 0.26152(17) 0.46754(9) 0.0310(4) Uani 1 1 d . . . . .
H26D H 0.739870 0.244435 0.449676 0.037 Uiso 1 1 calc R U . . .
C263 C 0.8357(2) 0.19769(19) 0.53802(10) 0.0383(5) Uani 1 1 d . . . . .
H26E H 0.760242 0.232475 0.561306 0.057 Uiso 1 1 calc R U . . .
H26F H 0.856683 0.109238 0.541531 0.057 Uiso 1 1 calc R U . . .
H26G H 0.906592 0.210299 0.556554 0.057 Uiso 1 1 calc R U . . .
C121 C 0.4791(10) 0.3354(13) 0.0701(4) 0.095(2) Uani 0.491(12) 1 d D U P A 1
H12A H 0.538252 0.272746 0.048873 0.143 Uiso 0.491(12) 1 calc R U P A 1
H12B H 0.405492 0.314444 0.081164 0.143 Uiso 0.491(12) 1 calc R U P A 1
H12C H 0.451629 0.416052 0.041073 0.143 Uiso 0.491(12) 1 calc R U P A 1
C122 C 0.5450(10) 0.3400(11) 0.1318(5) 0.0804(17) Uani 0.491(12) 1 d D U P A 1
H12D H 0.579393 0.257630 0.161392 0.096 Uiso 0.491(12) 1 calc R U P A 1
C123 C 0.6510(9) 0.3861(14) 0.1095(4) 0.093(2) Uani 0.491(12) 1 d D U P A 1
H12E H 0.713278 0.325670 0.088220 0.140 Uiso 0.491(12) 1 calc R U P A 1
H12F H 0.614532 0.465246 0.079262 0.140 Uiso 0.491(12) 1 calc R U P A 1
H12G H 0.692366 0.396630 0.146725 0.140 Uiso 0.491(12) 1 calc R U P A 1
C125 C 0.5442(9) 0.3122(10) 0.1430(5) 0.0792(16) Uani 0.509(12) 1 d D U P A 2
H125 H 0.558086 0.246752 0.182413 0.095 Uiso 0.509(12) 1 calc R U P A 2
C126 C 0.6771(8) 0.3082(13) 0.1275(5) 0.095(2) Uani 0.509(12) 1 d D U P A 2
H12H H 0.710108 0.337068 0.160798 0.142 Uiso 0.509(12) 1 calc R U P A 2
H12K H 0.733242 0.223350 0.126189 0.142 Uiso 0.509(12) 1 calc R U P A 2
H12I H 0.672755 0.361480 0.085740 0.142 Uiso 0.509(12) 1 calc R U P A 2
C124 C 0.4937(10) 0.2669(13) 0.0909(5) 0.107(2) Uani 0.509(12) 1 d D U P A 2
H12J H 0.408952 0.269263 0.100444 0.160 Uiso 0.509(12) 1 calc R U P A 2
H12N H 0.489586 0.320314 0.049123 0.160 Uiso 0.509(12) 1 calc R U P A 2
H12L H 0.550073 0.182184 0.089572 0.160 Uiso 0.509(12) 1 calc R U P A 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 C40 1.8160(18) . ?
Cu1 N2 1.9340(15) . ?
Cu1 N1 1.9408(14) . ?
N1 C2 1.327(2) . ?
N1 C11 1.427(2) . ?
N2 C4 1.333(2) . ?
N2 C21 1.434(2) . ?
N3 C40 1.162(2) . ?
N3 C41 1.401(2) . ?
C1 C2 1.516(2) . ?
C2 C3 1.400(3) . ?
C3 C4 1.405(2) . ?
C4 C5 1.506(3) . ?
C11 C16 1.396(3) . ?
C11 C12 1.409(3) . ?
C12 C13 1.393(4) . ?
C12 C122 1.480(10) . ?
C12 C125 1.577(9) . ?
C13 C14 1.357(5) . ?
C14 C15 1.372(5) . ?
C15 C16 1.402(3) . ?
C16 C162 1.505(3) . ?
C21 C22 1.407(3) . ?
C21 C26 1.412(3) . ?
C22 C23 1.393(2) . ?
C22 C222 1.522(3) . ?
C23 C24 1.382(3) . ?
C24 C25 1.381(3) . ?
C25 C26 1.398(2) . ?
C26 C262 1.518(3) . ?
C31 C36 1.388(3) . ?
C31 C32 1.392(3) . ?
C31 C42 1.501(3) . ?
C32 C33 1.390(3) . ?
C32 C37 1.514(4) . ?
C33 C34 1.373(4) . ?
C34 C35 1.372(3) . ?
C34 C38 1.521(3) . ?
C35 C36 1.396(3) . ?
C36 C39 1.511(3) . ?
C41 C46 1.397(3) . ?
C41 C42 1.402(3) . ?
C42 C43 1.385(3) . ?
C43 C44 1.390(3) . ?
C44 C45 1.382(3) . ?
C45 C46 1.398(3) . ?
C46 C51 1.499(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.390(3) . ?
C52 C57 1.509(3) . ?
C53 C54 1.381(3) . ?
C54 C55 1.384(3) . ?
C54 C58 1.519(3) . ?
C55 C56 1.397(3) . ?
C56 C59 1.502(3) . ?
C161 C162 1.537(3) . ?
C162 C163 1.536(3) . ?
C221 C222 1.527(3) . ?
C222 C223 1.517(3) . ?
C261 C262 1.528(3) . ?
C262 C263 1.524(3) . ?
C121 C122 1.543(9) . ?
C122 C123 1.547(10) . ?
C125 C124 1.529(9) . ?
C125 C126 1.538(9) . ?

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
C40 Cu1 N2 132.09(7) . . ?
C40 Cu1 N1 131.02(7) . . ?
N2 Cu1 N1 96.77(6) . . ?
C2 N1 C11 120.67(14) . . ?
C2 N1 Cu1 123.41(12) . . ?
C11 N1 Cu1 115.78(11) . . ?
C4 N2 C21 120.14(14) . . ?
C4 N2 Cu1 123.71(12) . . ?
C21 N2 Cu1 115.98(11) . . ?
C40 N3 C41 174.90(18) . . ?
N1 C2 C3 123.78(15) . . ?
N1 C2 C1 119.32(16) . . ?
C3 C2 C1 116.89(16) . . ?
C2 C3 C4 128.80(16) . . ?
N2 C4 C3 123.29(16) . . ?
N2 C4 C5 119.17(15) . . ?
C3 C4 C5 117.54(15) . . ?
C16 C11 C12 121.5(2) . . ?
C16 C11 N1 119.38(18) . . ?
C12 C11 N1 119.0(2) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 C122 116.5(5) . . ?
C11 C12 C122 125.0(5) . . ?
C13 C12 C125 126.8(5) . . ?
C11 C12 C125 115.0(5) . . ?
C14 C13 C12 120.7(3) . . ?
C13 C14 C15 121.3(3) . . ?
C14 C15 C16 120.7(3) . . ?
C11 C16 C15 117.6(2) . . ?
C11 C16 C162 121.08(19) . . ?
C15 C16 C162 121.3(2) . . ?
C22 C21 C26 120.88(16) . . ?
C22 C21 N2 119.60(16) . . ?
C26 C21 N2 119.26(15) . . ?
C23 C22 C21 118.40(17) . . ?
C23 C22 C222 120.72(17) . . ?
C21 C22 C222 120.86(16) . . ?
C24 C23 C22 121.48(19) . . ?
C25 C24 C23 119.60(17) . . ?
C24 C25 C26 121.56(19) . . ?
C25 C26 C21 117.98(17) . . ?
C25 C26 C262 121.02(17) . . ?
C21 C26 C262 120.98(15) . . ?
C36 C31 C32 120.31(19) . . ?
C36 C31 C42 121.06(18) . . ?
C32 C31 C42 118.54(19) . . ?
C33 C32 C31 118.7(2) . . ?
C33 C32 C37 120.1(2) . . ?
C31 C32 C37 121.2(2) . . ?
C34 C33 C32 122.3(2) . . ?
C35 C34 C33 118.0(2) . . ?
C35 C34 C38 121.1(2) . . ?
C33 C34 C38 120.9(2) . . ?
C34 C35 C36 122.1(2) . . ?
C31 C36 C35 118.63(19) . . ?
C31 C36 C39 121.0(2) . . ?
C35 C36 C39 120.3(2) . . ?
N3 C40 Cu1 178.25(16) . . ?
C46 C41 N3 119.39(16) . . ?
C46 C41 C42 122.74(17) . . ?
N3 C41 C42 117.86(16) . . ?
C43 C42 C41 117.60(18) . . ?
C43 C42 C31 120.70(17) . . ?
C41 C42 C31 121.66(17) . . ?
C42 C43 C44 121.03(19) . . ?
C45 C44 C43 120.3(2) . . ?
C44 C45 C46 120.8(2) . . ?
C41 C46 C45 117.47(17) . . ?
C41 C46 C51 123.08(16) . . ?
C45 C46 C51 119.44(17) . . ?
C56 C51 C52 120.57(18) . . ?
C56 C51 C46 120.56(18) . . ?
C52 C51 C46 118.74(19) . . ?
C53 C52 C51 118.7(2) . . ?
C53 C52 C57 120.5(2) . . ?
C51 C52 C57 120.81(19) . . ?
C54 C53 C52 122.0(2) . . ?
C53 C54 C55 118.34(19) . . ?
C53 C54 C58 120.9(2) . . ?
C55 C54 C58 120.8(2) . . ?
C54 C55 C56 121.7(2) . . ?
C51 C56 C55 118.69(19) . . ?
C51 C56 C59 120.88(18) . . ?
C55 C56 C59 120.4(2) . . ?
C16 C162 C163 112.3(2) . . ?
C16 C162 C161 111.1(2) . . ?
C163 C162 C161 110.19(19) . . ?
C223 C222 C22 110.83(17) . . ?
C223 C222 C221 110.8(2) . . ?
C22 C222 C221 112.42(17) . . ?
C26 C262 C263 112.15(16) . . ?
C26 C262 C261 110.89(17) . . ?
C263 C262 C261 111.01(16) . . ?
C12 C122 C121 108.8(8) . . ?
C12 C122 C123 106.8(8) . . ?
C121 C122 C123 105.9(7) . . ?
C124 C125 C126 109.1(7) . . ?
C124 C125 C12 117.9(8) . . ?
C126 C125 C12 114.2(8) . . ?

_refine_diff_density_max         0.326
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.054


####################################################################### 
# 
# 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_dipp-Artripp2
_database_code_depnum_ccdc_archive 'CCDC 2464283'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H90 Cu N3'
_chemical_formula_weight         988.94

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                   17.3057(15)
_cell_length_b                   18.6955(16)
_cell_length_c                   18.0781(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.5170(10)
_cell_angle_gamma                90
_cell_volume                     5846.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.40

_exptl_crystal_description       rock
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.414
_shelx_estimated_absorpt_T_min   0.869
_shelx_estimated_absorpt_T_max   0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6746
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33299
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0248
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.608
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             11905
_reflns_number_gt                9887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0904P)²+4.0470P] 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         11905
_refine_ls_number_parameters     671
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1537
_refine_ls_wR_factor_gt          0.1447
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.081
_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 0.35180(2) 0.75804(2) 0.52569(2) 0.01589(10) Uani 1 1 d . . . . .
N1 N 0.45180(11) 0.76325(10) 0.47772(10) 0.0248(4) Uani 1 1 d . . . . .
N2 N 0.39651(10) 0.75808(9) 0.62679(10) 0.0184(4) Uani 1 1 d . . . . .
N3 N 0.18659(10) 0.75174(7) 0.46993(9) 0.0132(3) Uani 1 1 d . . . . .
C1 C 0.59318(15) 0.77244(19) 0.46938(17) 0.0494(7) Uani 1 1 d . . . . .
H1A H 0.5898 0.8151 0.4379 0.074 Uiso 1 1 calc R U . . .
H1B H 0.5993 0.7299 0.4384 0.074 Uiso 1 1 calc R U . . .
H1C H 0.6378 0.7768 0.5036 0.074 Uiso 1 1 calc R U . . .
C2 C 0.51993(13) 0.76553(13) 0.51306(14) 0.0300(5) Uani 1 1 d . . . . .
C3 C 0.52924(13) 0.76281(13) 0.59019(14) 0.0301(5) Uani 1 1 d . . . . .
H3A H 0.5811 0.7630 0.6088 0.036 Uiso 1 1 calc R U . . .
C4 C 0.47181(13) 0.75986(11) 0.64341(13) 0.0236(5) Uani 1 1 d . . . . .
C5 C 0.49923(15) 0.75961(13) 0.72339(14) 0.0327(5) Uani 1 1 d . . . . .
H5A H 0.4791 0.8019 0.7484 0.049 Uiso 1 1 calc R U . . .
H5B H 0.5559 0.7604 0.7259 0.049 Uiso 1 1 calc R U . . .
H5C H 0.4805 0.7163 0.7477 0.049 Uiso 1 1 calc R U . . .
C11 C 0.45000(13) 0.76832(15) 0.39837(13) 0.0333(5) Uani 1 1 d . . . . .
C12 C 0.45176(15) 0.70577(18) 0.35676(14) 0.0446(6) Uani 1 1 d D U . . .
C13 C 0.44039(17) 0.7122(2) 0.27928(16) 0.0569(9) Uani 1 1 d . . . . .
H13A H 0.4398 0.6705 0.2491 0.068 Uiso 1 1 calc R U . . .
C14 C 0.43028(19) 0.7782(2) 0.24750(17) 0.0633(10) Uani 1 1 d . . . . .
H14A H 0.4206 0.7815 0.1956 0.076 Uiso 1 1 calc R U . . .
C15 C 0.43382(18) 0.8399(2) 0.28926(16) 0.0587(9) Uani 1 1 d . . . . .
H15A H 0.4285 0.8850 0.2655 0.070 Uiso 1 1 calc R U . . .
C16 C 0.44512(15) 0.83708(17) 0.36581(15) 0.0441(7) Uani 1 1 d . . . . .
C21 C 0.34373(13) 0.75588(10) 0.68645(11) 0.0195(4) Uani 1 1 d . . . . .
C22 C 0.31958(12) 0.68974(11) 0.71408(11) 0.0223(4) Uani 1 1 d . . . . .
C23 C 0.26190(14) 0.68927(13) 0.76651(12) 0.0300(5) Uani 1 1 d . . . . .
H23A H 0.2440 0.6449 0.7851 0.036 Uiso 1 1 calc R U . . .
C24 C 0.23035(17) 0.75238(13) 0.79182(14) 0.0361(6) Uani 1 1 d . . . . .
H24A H 0.1900 0.7511 0.8264 0.043 Uiso 1 1 calc R U . . .
C25 C 0.25745(15) 0.81725(13) 0.76694(12) 0.0333(5) Uani 1 1 d . . . . .
H25A H 0.2364 0.8603 0.7858 0.040 Uiso 1 1 calc R U . . .
C26 C 0.31516(13) 0.82074(12) 0.71456(11) 0.0251(5) Uani 1 1 d . . . . .
C31 C 0.11484(11) 0.61461(10) 0.45085(10) 0.0157(4) Uani 1 1 d . . . . .
C32 C 0.15671(12) 0.58552(11) 0.39248(11) 0.0205(4) Uani 1 1 d . . . . .
C33 C 0.19658(13) 0.52174(11) 0.40482(13) 0.0271(5) Uani 1 1 d . . . . .
H33A H 0.2253 0.5018 0.3658 0.033 Uiso 1 1 calc R U . . .
C34 C 0.19566(14) 0.48635(11) 0.47258(14) 0.0299(5) Uani 1 1 d D U . . .
C35 C 0.15243(13) 0.51553(11) 0.52862(12) 0.0257(5) Uani 1 1 d . . . . .
H35A H 0.1507 0.4914 0.5748 0.031 Uiso 1 1 calc R U . . .
C36 C 0.11145(12) 0.57917(10) 0.51930(11) 0.0200(4) Uani 1 1 d . . . . .
C40 C 0.25073(12) 0.75433(9) 0.49082(11) 0.0144(4) Uani 1 1 d . . . . .
C41 C 0.10787(11) 0.74939(9) 0.44837(11) 0.0128(4) Uani 1 1 d . . . . .
C42 C 0.06827(11) 0.81421(10) 0.43678(10) 0.0139(4) Uani 1 1 d . . . . .
C43 C -0.00986(11) 0.81072(10) 0.41635(11) 0.0185(4) Uani 1 1 d . . . . .
H43A H -0.0378 0.8538 0.4081 0.022 Uiso 1 1 calc R U . . .
C44 C -0.04776(12) 0.74565(10) 0.40776(13) 0.0208(4) Uani 1 1 d . . . . .
H44A H -0.1012 0.7444 0.3943 0.025 Uiso 1 1 calc R U . . .
C45 C -0.00680(11) 0.68219(10) 0.41912(11) 0.0191(4) Uani 1 1 d . . . . .
H45A H -0.0327 0.6377 0.4130 0.023 Uiso 1 1 calc R U . . .
C46 C 0.07155(11) 0.68295(10) 0.43927(10) 0.0142(4) Uani 1 1 d . . . . .
C51 C 0.10770(11) 0.88482(10) 0.44555(10) 0.0151(4) Uani 1 1 d . . . . .
C52 C 0.10185(11) 0.92280(10) 0.51211(11) 0.0178(4) Uani 1 1 d . . . . .
C53 C 0.13923(12) 0.98884(11) 0.51855(12) 0.0231(4) Uani 1 1 d . . . . .
H53A H 0.1363 1.0147 0.5637 0.028 Uiso 1 1 calc R U . . .
C54 C 0.18065(12) 1.01790(10) 0.46075(12) 0.0230(4) Uani 1 1 d . . . . .
C55 C 0.18375(12) 0.97971(11) 0.39522(12) 0.0225(4) Uani 1 1 d . . . . .
H55A H 0.2113 0.9993 0.3553 0.027 Uiso 1 1 calc R U . . .
C56 C 0.14786(11) 0.91364(10) 0.38587(11) 0.0178(4) Uani 1 1 d . . . . .
C161 C 0.5109(2) 0.9573(2) 0.3810(2) 0.0765(12) Uani 1 1 d . . . . .
H16A H 0.5606 0.9331 0.3755 0.115 Uiso 1 1 calc R U . . .
H16B H 0.4922 0.9748 0.3327 0.115 Uiso 1 1 calc R U . . .
H16C H 0.5174 0.9978 0.4151 0.115 Uiso 1 1 calc R U . . .
C162 C 0.45221(18) 0.90473(17) 0.41192(17) 0.0511(7) Uani 1 1 d . . . . .
H16D H 0.4716 0.8903 0.4624 0.061 Uiso 1 1 calc R U . . .
C163 C 0.37522(19) 0.94059(19) 0.42096(19) 0.0602(8) Uani 1 1 d . . . . .
H16E H 0.3821 0.9839 0.4509 0.090 Uiso 1 1 calc R U . . .
H16F H 0.3534 0.9534 0.3722 0.090 Uiso 1 1 calc R U . . .
H16G H 0.3400 0.9078 0.4456 0.090 Uiso 1 1 calc R U . . .
C221 C 0.3178(2) 0.59063(16) 0.61892(16) 0.0539(9) Uani 1 1 d . . . . .
H22A H 0.3146 0.6277 0.5806 0.081 Uiso 1 1 calc R U . . .
H22B H 0.3479 0.5501 0.6009 0.081 Uiso 1 1 calc R U . . .
H22C H 0.2656 0.5745 0.6305 0.081 Uiso 1 1 calc R U . . .
C222 C 0.35676(14) 0.62092(12) 0.68788(12) 0.0272(5) Uani 1 1 d . . . . .
H22D H 0.4109 0.6331 0.6746 0.033 Uiso 1 1 calc R U . . .
C223 C 0.3623(2) 0.56427(14) 0.74783(15) 0.0470(7) Uani 1 1 d . . . . .
H22E H 0.3876 0.5845 0.7922 0.070 Uiso 1 1 calc R U . . .
H22F H 0.3102 0.5480 0.7598 0.070 Uiso 1 1 calc R U . . .
H22G H 0.3925 0.5237 0.7302 0.070 Uiso 1 1 calc R U . . .
C261 C 0.2962(2) 0.92659(15) 0.62887(16) 0.0550(9) Uani 1 1 d . . . . .
H26A H 0.2882 0.8928 0.5879 0.082 Uiso 1 1 calc R U . . .
H26B H 0.2462 0.9394 0.6493 0.082 Uiso 1 1 calc R U . . .
H26C H 0.3215 0.9698 0.6106 0.082 Uiso 1 1 calc R U . . .
C262 C 0.34716(15) 0.89208(12) 0.68906(13) 0.0319(5) Uani 1 1 d . . . . .
H26D H 0.3986 0.8825 0.6672 0.038 Uiso 1 1 calc R U . . .
C263 C 0.36016(19) 0.94374(15) 0.75290(15) 0.0450(7) Uani 1 1 d . . . . .
H26E H 0.3807 0.9889 0.7342 0.068 Uiso 1 1 calc R U . . .
H26F H 0.3110 0.9527 0.7769 0.068 Uiso 1 1 calc R U . . .
H26G H 0.3971 0.9230 0.7888 0.068 Uiso 1 1 calc R U . . .
C321 C 0.1136(2) 0.57296(16) 0.25969(15) 0.0516(8) Uani 1 1 d . . . . .
H32A H 0.0623 0.5607 0.2776 0.077 Uiso 1 1 calc R U . . .
H32B H 0.1081 0.5986 0.2126 0.077 Uiso 1 1 calc R U . . .
H32C H 0.1434 0.5291 0.2525 0.077 Uiso 1 1 calc R U . . .
C322 C 0.15542(14) 0.62035(12) 0.31628(12) 0.0269(5) Uani 1 1 d . . . . .
H32D H 0.1249 0.6656 0.3200 0.032 Uiso 1 1 calc R U . . .
C323 C 0.23542(18) 0.64069(19) 0.29067(17) 0.0547(8) Uani 1 1 d . . . . .
H32E H 0.2610 0.6711 0.3281 0.082 Uiso 1 1 calc R U . . .
H32F H 0.2661 0.5973 0.2837 0.082 Uiso 1 1 calc R U . . .
H32G H 0.2307 0.6668 0.2437 0.082 Uiso 1 1 calc R U . . .
C361 C 0.11356(15) 0.63535(14) 0.64689(13) 0.0365(6) Uani 1 1 d . . . . .
H36A H 0.1504 0.6708 0.6290 0.055 Uiso 1 1 calc R U . . .
H36B H 0.0808 0.6575 0.6839 0.055 Uiso 1 1 calc R U . . .
H36C H 0.1419 0.5951 0.6693 0.055 Uiso 1 1 calc R U . . .
C362 C 0.06294(13) 0.60834(11) 0.58203(11) 0.0244(4) Uani 1 1 d . . . . .
H36D H 0.0329 0.6501 0.5620 0.029 Uiso 1 1 calc R U . . .
C363 C 0.00502(14) 0.55323(13) 0.60786(13) 0.0333(5) Uani 1 1 d . . . . .
H36E H -0.0251 0.5735 0.6480 0.050 Uiso 1 1 calc R U . . .
H36F H -0.0298 0.5401 0.5665 0.050 Uiso 1 1 calc R U . . .
H36G H 0.0326 0.5106 0.6258 0.050 Uiso 1 1 calc R U . . .
C521 C 0.0992(2) 0.84275(18) 0.62500(19) 0.0731(13) Uani 1 1 d . . . . .
H52A H 0.1232 0.8057 0.5949 0.110 Uiso 1 1 calc R U . . .
H52B H 0.1395 0.8694 0.6524 0.110 Uiso 1 1 calc R U . . .
H52C H 0.0644 0.8203 0.6600 0.110 Uiso 1 1 calc R U . . .
C522 C 0.05384(13) 0.89340(11) 0.57516(11) 0.0236(4) Uani 1 1 d . . . . .
H52D H 0.0110 0.8648 0.5516 0.028 Uiso 1 1 calc R U . . .
C523 C 0.01632(14) 0.95100(12) 0.62046(12) 0.0279(5) Uani 1 1 d . . . . .
H52E H -0.0129 0.9834 0.5875 0.042 Uiso 1 1 calc R U . . .
H52F H -0.0188 0.9290 0.6554 0.042 Uiso 1 1 calc R U . . .
H52G H 0.0563 0.9780 0.6478 0.042 Uiso 1 1 calc R U . . .
C541 C 0.17869(18) 1.14510(13) 0.41572(17) 0.0464(7) Uani 1 1 d . . . . .
H54A H 0.1744 1.1258 0.3654 0.070 Uiso 1 1 calc R U . . .
H54B H 0.1269 1.1543 0.4342 0.070 Uiso 1 1 calc R U . . .
H54C H 0.2081 1.1899 0.4153 0.070 Uiso 1 1 calc R U . . .
C542 C 0.22027(14) 1.09098(12) 0.46619(14) 0.0319(5) Uani 1 1 d . . . . .
H54D H 0.2739 1.0851 0.4477 0.038 Uiso 1 1 calc R U . . .
C543 C 0.22722(16) 1.12029(13) 0.54429(15) 0.0388(6) Uani 1 1 d . . . . .
H54E H 0.2539 1.0853 0.5763 0.058 Uiso 1 1 calc R U . . .
H54F H 0.2568 1.1650 0.5441 0.058 Uiso 1 1 calc R U . . .
H54G H 0.1755 1.1294 0.5630 0.058 Uiso 1 1 calc R U . . .
C561 C 0.10288(19) 0.91802(15) 0.25269(14) 0.0464(7) Uani 1 1 d . . . . .
H56A H 0.1043 0.8929 0.2052 0.070 Uiso 1 1 calc R U . . .
H56B H 0.0492 0.9226 0.2679 0.070 Uiso 1 1 calc R U . . .
H56C H 0.1256 0.9657 0.2475 0.070 Uiso 1 1 calc R U . . .
C562 C 0.14895(13) 0.87578(11) 0.31101(11) 0.0247(5) Uani 1 1 d . . . . .
H56D H 0.1225 0.8287 0.3169 0.030 Uiso 1 1 calc R U . . .
C563 C 0.23100(16) 0.86042(16) 0.28606(16) 0.0456(7) Uani 1 1 d . . . . .
H56E H 0.2590 0.8333 0.3246 0.068 Uiso 1 1 calc R U . . .
H56F H 0.2287 0.8324 0.2402 0.068 Uiso 1 1 calc R U . . .
H56G H 0.2578 0.9057 0.2773 0.068 Uiso 1 1 calc R U . . .
C342 C 0.23853(17) 0.41559(13) 0.48306(18) 0.0474(6) Uani 1 1 d D U . . .
H34X H 0.2316 0.3994 0.5352 0.057 Uiso 0.543(6) 1 calc R U P A 1
H34Y H 0.2886 0.4163 0.4568 0.057 Uiso 0.457(6) 1 calc R U P A 2
C341 C 0.3209(3) 0.4160(3) 0.4689(4) 0.0570(15) Uani 0.543(6) 1 d D U P A 1
H34A H 0.3422 0.3681 0.4773 0.085 Uiso 0.543(6) 1 calc R U P A 1
H34B H 0.3290 0.4303 0.4175 0.085 Uiso 0.543(6) 1 calc R U P A 1
H34C H 0.3470 0.4501 0.5023 0.085 Uiso 0.543(6) 1 calc R U P A 1
C343 C 0.1996(6) 0.3594(5) 0.4305(5) 0.057(2) Uani 0.543(6) 1 d D U P A 1
H34D H 0.1439 0.3580 0.4389 0.086 Uiso 0.543(6) 1 calc R U P A 1
H34E H 0.2084 0.3726 0.3790 0.086 Uiso 0.543(6) 1 calc R U P A 1
H34F H 0.2220 0.3121 0.4405 0.086 Uiso 0.543(6) 1 calc R U P A 1
C344 C 0.2491(5) 0.3902(4) 0.5545(4) 0.070(2) Uani 0.457(6) 1 d D U P A 2
H34G H 0.2811 0.4239 0.5833 0.105 Uiso 0.457(6) 1 calc R U P A 2
H34H H 0.1987 0.3851 0.5776 0.105 Uiso 0.457(6) 1 calc R U P A 2
H34I H 0.2748 0.3436 0.5533 0.105 Uiso 0.457(6) 1 calc R U P A 2
C346 C 0.1890(7) 0.3523(6) 0.4575(6) 0.061(2) Uani 0.457(6) 1 d D U P A 2
H34J H 0.1736 0.3586 0.4054 0.091 Uiso 0.457(6) 1 calc R U P A 2
H34K H 0.2189 0.3080 0.4633 0.091 Uiso 0.457(6) 1 calc R U P A 2
H34L H 0.1428 0.3496 0.4875 0.091 Uiso 0.457(6) 1 calc R U P A 2
C122 C 0.4689(2) 0.63368(18) 0.39367(17) 0.0566(7) Uani 1 1 d D U . . .
H12X H 0.4998 0.6519 0.4373 0.068 Uiso 0.173(15) 1 calc R U P B 1
H12Y H 0.4932 0.6439 0.4434 0.068 Uiso 0.827(15) 1 calc R U P B 2
C121 C 0.4030(12) 0.6025(13) 0.4349(16) 0.063(3) Uani 0.173(15) 1 d D U P B 1
H12A H 0.3671 0.6407 0.4480 0.094 Uiso 0.173(15) 1 calc R U P B 1
H12B H 0.3759 0.5673 0.4036 0.094 Uiso 0.173(15) 1 calc R U P B 1
H12C H 0.4228 0.5791 0.4801 0.094 Uiso 0.173(15) 1 calc R U P B 1
C123 C 0.5152(16) 0.5683(12) 0.3795(18) 0.073(3) Uani 0.173(15) 1 d D U P B 1
H12D H 0.5613 0.5812 0.3521 0.110 Uiso 0.173(15) 1 calc R U P B 1
H12E H 0.5308 0.5462 0.4267 0.110 Uiso 0.173(15) 1 calc R U P B 1
H12F H 0.4839 0.5344 0.3502 0.110 Uiso 0.173(15) 1 calc R U P B 1
C124 C 0.3973(3) 0.5883(3) 0.4062(5) 0.0748(15) Uani 0.827(15) 1 d D U P B 2
H12G H 0.3598 0.6162 0.4339 0.112 Uiso 0.827(15) 1 calc R U P B 2
H12H H 0.3742 0.5742 0.3584 0.112 Uiso 0.827(15) 1 calc R U P B 2
H12I H 0.4119 0.5455 0.4345 0.112 Uiso 0.827(15) 1 calc R U P B 2
C126 C 0.5267(3) 0.5900(4) 0.3507(4) 0.0746(15) Uani 0.827(15) 1 d D U P B 2
H12J H 0.5729 0.6189 0.3424 0.112 Uiso 0.827(15) 1 calc R U P B 2
H12K H 0.5410 0.5471 0.3791 0.112 Uiso 0.827(15) 1 calc R U P B 2
H12L H 0.5033 0.5759 0.3030 0.112 Uiso 0.827(15) 1 calc R U P B 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 C40 1.845(2) . ?
Cu1 N1 1.9585(18) . ?
Cu1 N2 1.9657(18) . ?
N1 C2 1.327(3) . ?
N1 C11 1.437(3) . ?
N2 C4 1.330(3) . ?
N2 C21 1.432(3) . ?
N3 C40 1.164(3) . ?
N3 C41 1.408(3) . ?
C1 C2 1.517(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.400(4) . ?
C3 C4 1.403(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.510(3) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C11 C12 1.391(4) . ?
C11 C16 1.415(4) . ?
C12 C13 1.414(4) . ?
C12 C122 1.530(4) . ?
C13 C14 1.371(5) . ?
C13 H13A 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14A 0.9500 . ?
C15 C16 1.393(4) . ?
C15 H15A 0.9500 . ?
C16 C162 1.518(5) . ?
C21 C22 1.401(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.395(3) . ?
C22 C222 1.520(3) . ?
C23 C24 1.383(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24A 0.9500 . ?
C25 C26 1.396(3) . ?
C25 H25A 0.9500 . ?
C26 C262 1.520(3) . ?
C31 C32 1.405(3) . ?
C31 C36 1.406(3) . ?
C31 C46 1.493(3) . ?
C32 C33 1.393(3) . ?
C32 C322 1.523(3) . ?
C33 C34 1.393(3) . ?
C33 H33A 0.9500 . ?
C34 C35 1.387(3) . ?
C34 C342 1.526(3) . ?
C35 C36 1.393(3) . ?
C35 H35A 0.9500 . ?
C36 C362 1.529(3) . ?
C41 C46 1.400(2) . ?
C41 C42 1.405(2) . ?
C42 C43 1.394(3) . ?
C42 C51 1.492(3) . ?
C43 C44 1.389(3) . ?
C43 H43A 0.9500 . ?
C44 C45 1.395(3) . ?
C44 H44A 0.9500 . ?
C45 C46 1.395(3) . ?
C45 H45A 0.9500 . ?
C51 C52 1.403(3) . ?
C51 C56 1.406(3) . ?
C52 C53 1.397(3) . ?
C52 C522 1.530(3) . ?
C53 C54 1.393(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.385(3) . ?
C54 C542 1.531(3) . ?
C55 C56 1.391(3) . ?
C55 H55A 0.9500 . ?
C56 C562 1.528(3) . ?
C161 C162 1.529(4) . ?
C161 H16A 0.9800 . ?
C161 H16B 0.9800 . ?
C161 H16C 0.9800 . ?
C162 C163 1.504(4) . ?
C162 H16D 1.0000 . ?
C163 H16E 0.9800 . ?
C163 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C221 C222 1.512(3) . ?
C221 H22A 0.9800 . ?
C221 H22B 0.9800 . ?
C221 H22C 0.9800 . ?
C222 C223 1.517(3) . ?
C222 H22D 1.0000 . ?
C223 H22E 0.9800 . ?
C223 H22F 0.9800 . ?
C223 H22G 0.9800 . ?
C261 C262 1.526(4) . ?
C261 H26A 0.9800 . ?
C261 H26B 0.9800 . ?
C261 H26C 0.9800 . ?
C262 C263 1.517(3) . ?
C262 H26D 1.0000 . ?
C263 H26E 0.9800 . ?
C263 H26F 0.9800 . ?
C263 H26G 0.9800 . ?
C321 C322 1.522(3) . ?
C321 H32A 0.9800 . ?
C321 H32B 0.9800 . ?
C321 H32C 0.9800 . ?
C322 C323 1.520(4) . ?
C322 H32D 1.0000 . ?
C323 H32E 0.9800 . ?
C323 H32F 0.9800 . ?
C323 H32G 0.9800 . ?
C361 C362 1.531(3) . ?
C361 H36A 0.9800 . ?
C361 H36B 0.9800 . ?
C361 H36C 0.9800 . ?
C362 C363 1.520(3) . ?
C362 H36D 1.0000 . ?
C363 H36E 0.9800 . ?
C363 H36F 0.9800 . ?
C363 H36G 0.9800 . ?
C521 C522 1.513(3) . ?
C521 H52A 0.9800 . ?
C521 H52B 0.9800 . ?
C521 H52C 0.9800 . ?
C522 C523 1.510(3) . ?
C522 H52D 1.0000 . ?
C523 H52E 0.9800 . ?
C523 H52F 0.9800 . ?
C523 H52G 0.9800 . ?
C541 C542 1.529(4) . ?
C541 H54A 0.9800 . ?
C541 H54B 0.9800 . ?
C541 H54C 0.9800 . ?
C542 C543 1.516(3) . ?
C542 H54D 1.0000 . ?
C543 H54E 0.9800 . ?
C543 H54F 0.9800 . ?
C543 H54G 0.9800 . ?
C561 C562 1.525(3) . ?
C561 H56A 0.9800 . ?
C561 H56B 0.9800 . ?
C561 H56C 0.9800 . ?
C562 C563 1.528(3) . ?
C562 H56D 1.0000 . ?
C563 H56E 0.9800 . ?
C563 H56F 0.9800 . ?
C563 H56G 0.9800 . ?
C342 C344 1.384(7) . ?
C342 C341 1.455(6) . ?
C342 C346 1.525(9) . ?
C342 C343 1.558(7) . ?
C342 H34X 1.0000 . ?
C342 H34Y 1.0000 . ?
C341 H34A 0.9800 . ?
C341 H34B 0.9800 . ?
C341 H34C 0.9800 . ?
C343 H34D 0.9800 . ?
C343 H34E 0.9800 . ?
C343 H34F 0.9800 . ?
C344 H34G 0.9800 . ?
C344 H34H 0.9800 . ?
C344 H34I 0.9800 . ?
C346 H34J 0.9800 . ?
C346 H34K 0.9800 . ?
C346 H34L 0.9800 . ?
C122 C121 1.498(13) . ?
C122 C123 1.487(12) . ?
C122 C126 1.519(5) . ?
C122 C124 1.524(6) . ?
C122 H12X 1.0000 . ?
C122 H12Y 1.0000 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C123 H12D 0.9800 . ?
C123 H12E 0.9800 . ?
C123 H12F 0.9800 . ?
C124 H12G 0.9800 . ?
C124 H12H 0.9800 . ?
C124 H12I 0.9800 . ?
C126 H12J 0.9800 . ?
C126 H12K 0.9800 . ?
C126 H12L 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
C40 Cu1 N1 133.75(8) . . ?
C40 Cu1 N2 131.60(8) . . ?
N1 Cu1 N2 94.65(8) . . ?
C2 N1 C11 118.30(19) . . ?
C2 N1 Cu1 124.94(16) . . ?
C11 N1 Cu1 116.69(15) . . ?
C4 N2 C21 118.11(18) . . ?
C4 N2 Cu1 124.70(15) . . ?
C21 N2 Cu1 117.20(14) . . ?
C40 N3 C41 177.07(19) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 123.8(2) . . ?
N1 C2 C1 119.8(2) . . ?
C3 C2 C1 116.5(2) . . ?
C2 C3 C4 128.3(2) . . ?
C2 C3 H3A 115.9 . . ?
C4 C3 H3A 115.9 . . ?
N2 C4 C3 123.6(2) . . ?
N2 C4 C5 119.8(2) . . ?
C3 C4 C5 116.5(2) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C12 C11 C16 122.7(2) . . ?
C12 C11 N1 118.9(2) . . ?
C16 C11 N1 118.3(2) . . ?
C11 C12 C13 117.4(3) . . ?
C11 C12 C122 120.8(2) . . ?
C13 C12 C122 121.8(3) . . ?
C14 C13 C12 120.3(3) . . ?
C14 C13 H13A 119.9 . . ?
C12 C13 H13A 119.9 . . ?
C13 C14 C15 121.4(3) . . ?
C13 C14 H14A 119.3 . . ?
C15 C14 H14A 119.3 . . ?
C14 C15 C16 121.0(3) . . ?
C14 C15 H15A 119.5 . . ?
C16 C15 H15A 119.5 . . ?
C15 C16 C11 116.9(3) . . ?
C15 C16 C162 121.4(3) . . ?
C11 C16 C162 121.7(2) . . ?
C22 C21 C26 121.3(2) . . ?
C22 C21 N2 119.73(18) . . ?
C26 C21 N2 118.91(18) . . ?
C23 C22 C21 118.2(2) . . ?
C23 C22 C222 121.5(2) . . ?
C21 C22 C222 120.21(19) . . ?
C24 C23 C22 121.0(2) . . ?
C24 C23 H23A 119.5 . . ?
C22 C23 H23A 119.5 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24A 120.0 . . ?
C23 C24 H24A 120.0 . . ?
C24 C25 C26 121.2(2) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C25 C26 C21 117.9(2) . . ?
C25 C26 C262 121.3(2) . . ?
C21 C26 C262 120.76(19) . . ?
C32 C31 C36 120.85(18) . . ?
C32 C31 C46 119.52(17) . . ?
C36 C31 C46 119.61(17) . . ?
C33 C32 C31 118.31(19) . . ?
C33 C32 C322 120.42(18) . . ?
C31 C32 C322 121.20(18) . . ?
C32 C33 C34 122.0(2) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C35 C34 C33 118.33(19) . . ?
C35 C34 C342 121.3(2) . . ?
C33 C34 C342 120.3(2) . . ?
C34 C35 C36 122.0(2) . . ?
C34 C35 H35A 119.0 . . ?
C36 C35 H35A 119.0 . . ?
C35 C36 C31 118.41(19) . . ?
C35 C36 C362 120.17(18) . . ?
C31 C36 C362 121.41(17) . . ?
N3 C40 Cu1 178.94(18) . . ?
C46 C41 C42 122.14(18) . . ?
C46 C41 N3 119.25(15) . . ?
C42 C41 N3 118.61(15) . . ?
C43 C42 C41 117.71(17) . . ?
C43 C42 C51 120.48(16) . . ?
C41 C42 C51 121.81(16) . . ?
C44 C43 C42 121.51(18) . . ?
C44 C43 H43A 119.2 . . ?
C42 C43 H43A 119.2 . . ?
C43 C44 C45 119.47(19) . . ?
C43 C44 H44A 120.3 . . ?
C45 C44 H44A 120.3 . . ?
C44 C45 C46 121.11(18) . . ?
C44 C45 H45A 119.4 . . ?
C46 C45 H45A 119.4 . . ?
C45 C46 C41 118.04(17) . . ?
C45 C46 C31 120.58(16) . . ?
C41 C46 C31 121.38(17) . . ?
C52 C51 C56 120.82(17) . . ?
C52 C51 C42 119.72(16) . . ?
C56 C51 C42 119.42(17) . . ?
C53 C52 C51 118.36(18) . . ?
C53 C52 C522 120.96(18) . . ?
C51 C52 C522 120.65(17) . . ?
C54 C53 C52 121.89(19) . . ?
C54 C53 H53A 119.1 . . ?
C52 C53 H53A 119.1 . . ?
C55 C54 C53 118.21(18) . . ?
C55 C54 C542 119.18(19) . . ?
C53 C54 C542 122.57(19) . . ?
C54 C55 C56 122.30(18) . . ?
C54 C55 H55A 118.8 . . ?
C56 C55 H55A 118.8 . . ?
C55 C56 C51 118.38(18) . . ?
C55 C56 C562 120.21(17) . . ?
C51 C56 C562 121.34(17) . . ?
C162 C161 H16A 109.5 . . ?
C162 C161 H16B 109.5 . . ?
H16A C161 H16B 109.5 . . ?
C162 C161 H16C 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C163 C162 C16 111.8(3) . . ?
C163 C162 C161 110.6(3) . . ?
C16 C162 C161 112.3(3) . . ?
C163 C162 H16D 107.3 . . ?
C16 C162 H16D 107.3 . . ?
C161 C162 H16D 107.3 . . ?
C162 C163 H16E 109.5 . . ?
C162 C163 H16F 109.5 . . ?
H16E C163 H16F 109.5 . . ?
C162 C163 H16G 109.5 . . ?
H16E C163 H16G 109.5 . . ?
H16F C163 H16G 109.5 . . ?
C222 C221 H22A 109.5 . . ?
C222 C221 H22B 109.5 . . ?
H22A C221 H22B 109.5 . . ?
C222 C221 H22C 109.5 . . ?
H22A C221 H22C 109.5 . . ?
H22B C221 H22C 109.5 . . ?
C221 C222 C223 110.2(2) . . ?
C221 C222 C22 113.00(19) . . ?
C223 C222 C22 112.81(19) . . ?
C221 C222 H22D 106.8 . . ?
C223 C222 H22D 106.8 . . ?
C22 C222 H22D 106.8 . . ?
C222 C223 H22E 109.5 . . ?
C222 C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C222 C223 H22G 109.5 . . ?
H22E C223 H22G 109.5 . . ?
H22F C223 H22G 109.5 . . ?
C262 C261 H26A 109.5 . . ?
C262 C261 H26B 109.5 . . ?
H26A C261 H26B 109.5 . . ?
C262 C261 H26C 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C263 C262 C26 112.1(2) . . ?
C263 C262 C261 110.2(2) . . ?
C26 C262 C261 112.3(2) . . ?
C263 C262 H26D 107.4 . . ?
C26 C262 H26D 107.4 . . ?
C261 C262 H26D 107.4 . . ?
C262 C263 H26E 109.5 . . ?
C262 C263 H26F 109.5 . . ?
H26E C263 H26F 109.5 . . ?
C262 C263 H26G 109.5 . . ?
H26E C263 H26G 109.5 . . ?
H26F C263 H26G 109.5 . . ?
C322 C321 H32A 109.5 . . ?
C322 C321 H32B 109.5 . . ?
H32A C321 H32B 109.5 . . ?
C322 C321 H32C 109.5 . . ?
H32A C321 H32C 109.5 . . ?
H32B C321 H32C 109.5 . . ?
C323 C322 C321 111.2(2) . . ?
C323 C322 C32 113.0(2) . . ?
C321 C322 C32 110.75(19) . . ?
C323 C322 H32D 107.2 . . ?
C321 C322 H32D 107.2 . . ?
C32 C322 H32D 107.2 . . ?
C322 C323 H32E 109.5 . . ?
C322 C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C322 C323 H32G 109.5 . . ?
H32E C323 H32G 109.5 . . ?
H32F C323 H32G 109.5 . . ?
C362 C361 H36A 109.5 . . ?
C362 C361 H36B 109.5 . . ?
H36A C361 H36B 109.5 . . ?
C362 C361 H36C 109.5 . . ?
H36A C361 H36C 109.5 . . ?
H36B C361 H36C 109.5 . . ?
C363 C362 C36 111.44(17) . . ?
C363 C362 C361 110.92(19) . . ?
C36 C362 C361 111.80(19) . . ?
C363 C362 H36D 107.5 . . ?
C36 C362 H36D 107.5 . . ?
C361 C362 H36D 107.5 . . ?
C362 C363 H36E 109.5 . . ?
C362 C363 H36F 109.5 . . ?
H36E C363 H36F 109.5 . . ?
C362 C363 H36G 109.5 . . ?
H36E C363 H36G 109.5 . . ?
H36F C363 H36G 109.5 . . ?
C522 C521 H52A 109.5 . . ?
C522 C521 H52B 109.5 . . ?
H52A C521 H52B 109.5 . . ?
C522 C521 H52C 109.5 . . ?
H52A C521 H52C 109.5 . . ?
H52B C521 H52C 109.5 . . ?
C523 C522 C521 110.3(2) . . ?
C523 C522 C52 113.43(17) . . ?
C521 C522 C52 112.64(19) . . ?
C523 C522 H52D 106.7 . . ?
C521 C522 H52D 106.7 . . ?
C52 C522 H52D 106.7 . . ?
C522 C523 H52E 109.5 . . ?
C522 C523 H52F 109.5 . . ?
H52E C523 H52F 109.5 . . ?
C522 C523 H52G 109.5 . . ?
H52E C523 H52G 109.5 . . ?
H52F C523 H52G 109.5 . . ?
C542 C541 H54A 109.5 . . ?
C542 C541 H54B 109.5 . . ?
H54A C541 H54B 109.5 . . ?
C542 C541 H54C 109.5 . . ?
H54A C541 H54C 109.5 . . ?
H54B C541 H54C 109.5 . . ?
C543 C542 C541 109.9(2) . . ?
C543 C542 C54 114.00(19) . . ?
C541 C542 C54 110.4(2) . . ?
C543 C542 H54D 107.4 . . ?
C541 C542 H54D 107.4 . . ?
C54 C542 H54D 107.4 . . ?
C542 C543 H54E 109.5 . . ?
C542 C543 H54F 109.5 . . ?
H54E C543 H54F 109.5 . . ?
C542 C543 H54G 109.5 . . ?
H54E C543 H54G 109.5 . . ?
H54F C543 H54G 109.5 . . ?
C562 C561 H56A 109.5 . . ?
C562 C561 H56B 109.5 . . ?
H56A C561 H56B 109.5 . . ?
C562 C561 H56C 109.5 . . ?
H56A C561 H56C 109.5 . . ?
H56B C561 H56C 109.5 . . ?
C561 C562 C56 110.73(19) . . ?
C561 C562 C563 111.5(2) . . ?
C56 C562 C563 112.44(19) . . ?
C561 C562 H56D 107.3 . . ?
C56 C562 H56D 107.3 . . ?
C563 C562 H56D 107.3 . . ?
C562 C563 H56E 109.5 . . ?
C562 C563 H56F 109.5 . . ?
H56E C563 H56F 109.5 . . ?
C562 C563 H56G 109.5 . . ?
H56E C563 H56G 109.5 . . ?
H56F C563 H56G 109.5 . . ?
C344 C342 C346 94.3(6) . . ?
C344 C342 C34 117.7(3) . . ?
C341 C342 C34 116.6(3) . . ?
C346 C342 C34 111.6(6) . . ?
C341 C342 C343 107.8(5) . . ?
C34 C342 C343 107.9(5) . . ?
C341 C342 H34X 108.0 . . ?
C34 C342 H34X 108.0 . . ?
C343 C342 H34X 108.0 . . ?
C344 C342 H34Y 110.7 . . ?
C346 C342 H34Y 110.7 . . ?
C34 C342 H34Y 110.7 . . ?
C342 C341 H34A 109.5 . . ?
C342 C341 H34B 109.5 . . ?
H34A C341 H34B 109.5 . . ?
C342 C341 H34C 109.5 . . ?
H34A C341 H34C 109.5 . . ?
H34B C341 H34C 109.5 . . ?
C342 C343 H34D 109.5 . . ?
C342 C343 H34E 109.5 . . ?
H34D C343 H34E 109.5 . . ?
C342 C343 H34F 109.5 . . ?
H34D C343 H34F 109.5 . . ?
H34E C343 H34F 109.5 . . ?
C342 C344 H34G 109.5 . . ?
C342 C344 H34H 109.5 . . ?
H34G C344 H34H 109.5 . . ?
C342 C344 H34I 109.5 . . ?
H34G C344 H34I 109.5 . . ?
H34H C344 H34I 109.5 . . ?
C342 C346 H34J 109.5 . . ?
C342 C346 H34K 109.5 . . ?
H34J C346 H34K 109.5 . . ?
C342 C346 H34L 109.5 . . ?
H34J C346 H34L 109.5 . . ?
H34K C346 H34L 109.5 . . ?
C121 C122 C123 100.8(13) . . ?
C126 C122 C124 109.0(4) . . ?
C121 C122 C12 114.7(10) . . ?
C123 C122 C12 138.4(14) . . ?
C126 C122 C12 111.9(4) . . ?
C124 C122 C12 113.9(3) . . ?
C121 C122 H12X 97.9 . . ?
C123 C122 H12X 97.9 . . ?
C12 C122 H12X 97.9 . . ?
C126 C122 H12Y 107.2 . . ?
C124 C122 H12Y 107.2 . . ?
C12 C122 H12Y 107.2 . . ?
C122 C121 H12A 109.5 . . ?
C122 C121 H12B 109.5 . . ?
H12A C121 H12B 109.5 . . ?
C122 C121 H12C 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
C122 C123 H12D 109.5 . . ?
C122 C123 H12E 109.5 . . ?
H12D C123 H12E 109.5 . . ?
C122 C123 H12F 109.5 . . ?
H12D C123 H12F 109.5 . . ?
H12E C123 H12F 109.5 . . ?
C122 C124 H12G 109.5 . . ?
C122 C124 H12H 109.5 . . ?
H12G C124 H12H 109.5 . . ?
C122 C124 H12I 109.5 . . ?
H12G C124 H12I 109.5 . . ?
H12H C124 H12I 109.5 . . ?
C122 C126 H12J 109.5 . . ?
C122 C126 H12K 109.5 . . ?
H12J C126 H12K 109.5 . . ?
C122 C126 H12L 109.5 . . ?
H12J C126 H12L 109.5 . . ?
H12K C126 H12L 109.5 . . ?

_refine_diff_density_max         1.158
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.074

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

data_dipp-ArPh2
_database_code_depnum_ccdc_archive 'CCDC 2464280'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C48 H54 Cu N3'
_chemical_formula_weight         736.48

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      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                   12.0288(9)
_cell_length_b                   12.5853(9)
_cell_length_c                   16.2705(12)
_cell_angle_alpha                74.800(3)
_cell_angle_beta                 72.478(3)
_cell_angle_gamma                63.532(3)
_cell_volume                     2078.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9863
_cell_measurement_theta_min      3.97
_cell_measurement_theta_max      68.16

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             784
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    0.995
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6724
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22181
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.881
_diffrn_reflns_theta_max         66.572
_diffrn_reflns_theta_full        66.572
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             7114
_reflns_number_gt                6857
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0401P)²+0.8872P] 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         7114
_refine_ls_number_parameters     571
_refine_ls_number_restraints     591
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0317
_refine_ls_wR_factor_ref         0.0854
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.069
_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 0.37269(2) 0.67345(2) 0.72036(2) 0.02166(8) Uani 1 1 d . . . . .
N1 N 0.26859(11) 0.72552(10) 0.63527(8) 0.0252(2) Uani 1 1 d . U . . .
N2 N 0.31971(11) 0.54622(10) 0.78953(7) 0.0230(2) Uani 1 1 d . . . . .
N3 N 0.56597(11) 0.73997(10) 0.74721(8) 0.0243(3) Uani 1 1 d . . . . .
C1 C 0.12576(17) 0.70955(15) 0.56208(11) 0.0375(4) Uani 1 1 d . . . . .
H1A H 0.051737 0.783654 0.575587 0.056 Uiso 1 1 calc R U . . .
H1B H 0.097122 0.648205 0.561224 0.056 Uiso 1 1 calc R U . . .
H1C H 0.177750 0.725350 0.504868 0.056 Uiso 1 1 calc R U . . .
C2 C 0.20409(13) 0.66538(13) 0.63096(9) 0.0261(3) Uani 1 1 d . . . . .
C3 C 0.20200(13) 0.56094(12) 0.68802(10) 0.0259(3) Uani 1 1 d . . . . .
H3A H 0.161365 0.520732 0.673557 0.031 Uiso 1 1 calc R U . . .
C4 C 0.25167(13) 0.50757(12) 0.76360(9) 0.0248(3) Uani 1 1 d . . . . .
C5 C 0.22197(16) 0.40207(15) 0.81717(12) 0.0367(4) Uani 1 1 d . . . . .
H5A H 0.301415 0.332538 0.824267 0.055 Uiso 1 1 calc R U . . .
H5B H 0.175104 0.382668 0.787440 0.055 Uiso 1 1 calc R U . . .
H5C H 0.170104 0.422532 0.874596 0.055 Uiso 1 1 calc R U . . .
C21 C 0.35598(14) 0.49366(13) 0.87186(9) 0.0260(3) Uani 1 1 d . . . . .
C22 C 0.28172(15) 0.55114(15) 0.94514(10) 0.0332(3) Uani 1 1 d . . . . .
C23 C 0.32107(18) 0.50227(18) 1.02402(11) 0.0430(4) Uani 1 1 d . . . . .
H23A H 0.270904 0.539297 1.074303 0.052 Uiso 1 1 calc R U . . .
C24 C 0.43123(19) 0.40140(17) 1.03043(11) 0.0456(4) Uani 1 1 d . . . . .
H24A H 0.457225 0.369960 1.084547 0.055 Uiso 1 1 calc R U . . .
C25 C 0.50385(17) 0.34600(15) 0.95807(12) 0.0412(4) Uani 1 1 d . . . . .
H25A H 0.579728 0.276330 0.963112 0.049 Uiso 1 1 calc R U . . .
C26 C 0.46835(15) 0.39001(13) 0.87768(10) 0.0309(3) Uani 1 1 d . . . . .
C31 C 0.46587(15) 0.94193(13) 0.83672(11) 0.0320(3) Uani 1 1 d . . . . .
C32 C 0.40039(18) 0.96638(16) 0.92063(12) 0.0418(4) Uani 1 1 d . . . . .
H32A H 0.442982 0.929739 0.967718 0.050 Uiso 1 1 calc R U . . .
C33 C 0.2728(2) 1.04424(18) 0.93586(14) 0.0532(5) Uani 1 1 d . . . . .
H33A H 0.228224 1.059581 0.993437 0.064 Uiso 1 1 calc R U . . .
C34 C 0.21100(19) 1.09907(17) 0.86790(15) 0.0561(5) Uani 1 1 d . . . . .
H34A H 0.124052 1.152734 0.878425 0.067 Uiso 1 1 calc R U . . .
C35 C 0.27542(19) 1.07606(17) 0.78440(14) 0.0524(5) Uani 1 1 d . . . . .
H35A H 0.232839 1.114354 0.737380 0.063 Uiso 1 1 calc R U . . .
C36 C 0.40164(17) 0.99752(15) 0.76891(12) 0.0401(4) Uani 1 1 d . . . . .
H36A H 0.444958 0.981348 0.711316 0.048 Uiso 1 1 calc R U . . .
C40 C 0.48881(13) 0.71726(12) 0.73554(9) 0.0238(3) Uani 1 1 d . . . . .
C41 C 0.65176(14) 0.76530(13) 0.77221(9) 0.0256(3) Uani 1 1 d . . . . .
C42 C 0.60277(15) 0.86064(13) 0.82010(10) 0.0307(3) Uani 1 1 d . . . . .
C43 C 0.68751(17) 0.87612(16) 0.85341(13) 0.0425(4) Uani 1 1 d . . . . .
H43A H 0.657029 0.938420 0.887322 0.051 Uiso 1 1 calc R U . . .
C44 C 0.81536(18) 0.80217(18) 0.83786(14) 0.0497(5) Uani 1 1 d . . . . .
H44A H 0.871803 0.814320 0.860990 0.060 Uiso 1 1 calc R U . . .
C45 C 0.86191(16) 0.71061(16) 0.78894(13) 0.0417(4) Uani 1 1 d . . . . .
H45A H 0.950298 0.661412 0.778074 0.050 Uiso 1 1 calc R U . . .
C46 C 0.78120(14) 0.68946(13) 0.75537(10) 0.0294(3) Uani 1 1 d . . . . .
C51 C 0.83398(14) 0.58773(13) 0.70534(10) 0.0289(3) Uani 1 1 d . . . . .
C52 C 0.80412(16) 0.60083(14) 0.62600(11) 0.0349(3) Uani 1 1 d . . . . .
H52A H 0.744962 0.675671 0.603847 0.042 Uiso 1 1 calc R U . . .
C53 C 0.85977(18) 0.50584(16) 0.57901(12) 0.0445(4) Uani 1 1 d . . . . .
H53A H 0.838501 0.515988 0.524967 0.053 Uiso 1 1 calc R U . . .
C54 C 0.94583(18) 0.39670(16) 0.61026(13) 0.0476(4) Uani 1 1 d . . . . .
H54A H 0.984540 0.332008 0.577577 0.057 Uiso 1 1 calc R U . . .
C55 C 0.97535(16) 0.38191(15) 0.68886(14) 0.0452(4) Uani 1 1 d . . . . .
H55A H 1.034031 0.306521 0.710753 0.054 Uiso 1 1 calc R U . . .
C56 C 0.91994(15) 0.47651(15) 0.73654(12) 0.0370(4) Uani 1 1 d . . . . .
H56A H 0.940857 0.465239 0.790912 0.044 Uiso 1 1 calc R U . . .
C221 C 0.1724(2) 0.7709(2) 0.9605(2) 0.0717(7) Uani 1 1 d . . . . .
H22A H 0.093467 0.842394 0.956305 0.108 Uiso 1 1 calc R U . . .
H22B H 0.186780 0.752345 1.019775 0.108 Uiso 1 1 calc R U . . .
H22C H 0.243715 0.786172 0.918893 0.108 Uiso 1 1 calc R U . . .
C222 C 0.16177(16) 0.66507(17) 0.93967(11) 0.0425(4) Uani 1 1 d . . . . .
H22D H 0.150560 0.685516 0.878200 0.051 Uiso 1 1 calc R U . . .
C223 C 0.0450(2) 0.6459(2) 0.99803(18) 0.0708(7) Uani 1 1 d . . . . .
H22E H -0.030650 0.720631 0.993149 0.106 Uiso 1 1 calc R U . . .
H22F H 0.035483 0.582520 0.979909 0.106 Uiso 1 1 calc R U . . .
H22G H 0.054819 0.622095 1.058655 0.106 Uiso 1 1 calc R U . . .
C261 C 0.67142(19) 0.35440(19) 0.76489(15) 0.0566(5) Uani 1 1 d . . . . .
H26A H 0.723210 0.314072 0.713950 0.085 Uiso 1 1 calc R U . . .
H26B H 0.647936 0.441114 0.748261 0.085 Uiso 1 1 calc R U . . .
H26C H 0.720257 0.324165 0.810671 0.085 Uiso 1 1 calc R U . . .
C262 C 0.55111(15) 0.32920(14) 0.79886(12) 0.0372(4) Uani 1 1 d . . . . .
H26D H 0.501593 0.363838 0.751769 0.045 Uiso 1 1 calc R U . . .
C263 C 0.5862(2) 0.19362(16) 0.81741(16) 0.0557(5) Uani 1 1 d . . . . .
H26E H 0.639651 0.158080 0.764750 0.084 Uiso 1 1 calc R U . . .
H26F H 0.632893 0.157541 0.864598 0.084 Uiso 1 1 calc R U . . .
H26G H 0.508555 0.178465 0.834760 0.084 Uiso 1 1 calc R U . . .
C11 C 0.25712(16) 0.83684(14) 0.57957(11) 0.0347(3) Uani 1 1 d D U . . .
C12 C 0.3623(6) 0.8310(4) 0.5070(4) 0.0439(10) Uani 0.645(9) 1 d D U P A 1
C13 C 0.3542(5) 0.9387(4) 0.4504(4) 0.0578(12) Uani 0.645(9) 1 d D U P A 1
H13A H 0.420569 0.938034 0.400541 0.069 Uiso 0.645(9) 1 calc R U P A 1
C14 C 0.2515(5) 1.0455(4) 0.4659(4) 0.0631(12) Uani 0.645(9) 1 d D U P A 1
H14A H 0.248640 1.117620 0.427618 0.076 Uiso 0.645(9) 1 calc R U P A 1
C15 C 0.1535(6) 1.0478(5) 0.5365(4) 0.0526(11) Uani 0.645(9) 1 d D U P A 1
H15A H 0.083830 1.122068 0.546422 0.063 Uiso 0.645(9) 1 calc R U P A 1
C16 C 0.1536(7) 0.9441(5) 0.5938(5) 0.0389(10) Uani 0.645(9) 1 d D U P A 1
C121 C 0.4548(5) 0.6414(6) 0.4428(4) 0.0758(14) Uani 0.645(9) 1 d D U P A 1
H12A H 0.531331 0.568080 0.432044 0.114 Uiso 0.645(9) 1 calc R U P A 1
H12B H 0.384252 0.620007 0.479225 0.114 Uiso 0.645(9) 1 calc R U P A 1
H12C H 0.432806 0.687799 0.387133 0.114 Uiso 0.645(9) 1 calc R U P A 1
C122 C 0.4794(5) 0.7162(5) 0.4892(4) 0.0493(10) Uani 0.645(9) 1 d D U P A 1
H12D H 0.497105 0.668009 0.546890 0.059 Uiso 0.645(9) 1 calc R U P A 1
C123 C 0.6005(4) 0.7359(6) 0.4364(4) 0.0722(14) Uani 0.645(9) 1 d D U P A 1
H12E H 0.617377 0.784192 0.465835 0.108 Uiso 0.645(9) 1 calc R U P A 1
H12F H 0.672747 0.658080 0.431991 0.108 Uiso 0.645(9) 1 calc R U P A 1
H12G H 0.588352 0.778039 0.377838 0.108 Uiso 0.645(9) 1 calc R U P A 1
C161 C 0.0722(6) 0.9700(7) 0.7505(4) 0.0686(15) Uani 0.645(9) 1 d D U P A 1
H16A H 0.002116 0.970963 0.800765 0.103 Uiso 0.645(9) 1 calc R U P A 1
H16B H 0.151905 0.906604 0.764397 0.103 Uiso 0.645(9) 1 calc R U P A 1
H16C H 0.078838 1.047876 0.736826 0.103 Uiso 0.645(9) 1 calc R U P A 1
C162 C 0.0470(6) 0.9461(6) 0.6721(4) 0.0411(11) Uani 0.645(9) 1 d D U P A 1
H16D H 0.047216 0.863686 0.687163 0.049 Uiso 0.645(9) 1 calc R U P A 1
C163 C -0.0835(6) 1.0322(6) 0.6553(6) 0.0623(17) Uani 0.645(9) 1 d D U P A 1
H16E H -0.148045 1.029094 0.708576 0.094 Uiso 0.645(9) 1 calc R U P A 1
H16F H -0.086468 1.113996 0.637897 0.094 Uiso 0.645(9) 1 calc R U P A 1
H16G H -0.100172 1.009307 0.608582 0.094 Uiso 0.645(9) 1 calc R U P A 1
C12A C 0.3520(10) 0.8571(8) 0.5147(8) 0.0463(17) Uani 0.355(9) 1 d D U P A 2
C13A C 0.3363(9) 0.9743(8) 0.4768(6) 0.0567(18) Uani 0.355(9) 1 d D U P A 2
H13B H 0.403216 0.987350 0.432374 0.068 Uiso 0.355(9) 1 calc R U P A 2
C14A C 0.2279(9) 1.0716(8) 0.5013(7) 0.0615(18) Uani 0.355(9) 1 d D U P A 2
H14B H 0.219629 1.150222 0.472987 0.074 Uiso 0.355(9) 1 calc R U P A 2
C15A C 0.1316(10) 1.0550(8) 0.5667(6) 0.0500(18) Uani 0.355(9) 1 d D U P A 2
H15B H 0.056595 1.122532 0.583795 0.060 Uiso 0.355(9) 1 calc R U P A 2
C16A C 0.1425(13) 0.9388(9) 0.6090(9) 0.0381(16) Uani 0.355(9) 1 d D U P A 2
C124 C 0.4617(9) 0.7058(12) 0.4118(7) 0.086(3) Uani 0.355(9) 1 d D U P A 2
H12H H 0.539370 0.634840 0.397249 0.129 Uiso 0.355(9) 1 calc R U P A 2
H12I H 0.387776 0.685011 0.427150 0.129 Uiso 0.355(9) 1 calc R U P A 2
H12J H 0.454084 0.769694 0.361483 0.129 Uiso 0.355(9) 1 calc R U P A 2
C125 C 0.4676(10) 0.7489(9) 0.4888(8) 0.0546(17) Uani 0.355(9) 1 d D U P A 2
H12K H 0.472346 0.682929 0.539499 0.066 Uiso 0.355(9) 1 calc R U P A 2
C126 C 0.5878(8) 0.7720(11) 0.4698(8) 0.074(2) Uani 0.355(9) 1 d D U P A 2
H12L H 0.662324 0.699821 0.452955 0.111 Uiso 0.355(9) 1 calc R U P A 2
H12M H 0.584102 0.839028 0.422050 0.111 Uiso 0.355(9) 1 calc R U P A 2
H12N H 0.594095 0.791948 0.522040 0.111 Uiso 0.355(9) 1 calc R U P A 2
C164 C 0.0177(11) 0.9905(11) 0.7610(7) 0.059(2) Uani 0.355(9) 1 d D U P A 2
H16H H -0.055156 0.985524 0.806846 0.089 Uiso 0.355(9) 1 calc R U P A 2
H16I H 0.095458 0.946938 0.783942 0.089 Uiso 0.355(9) 1 calc R U P A 2
H16J H 0.005222 1.074832 0.741286 0.089 Uiso 0.355(9) 1 calc R U P A 2
C165 C 0.0300(11) 0.9337(13) 0.6830(8) 0.0399(16) Uani 0.355(9) 1 d D U P A 2
H16K H 0.043245 0.847605 0.704018 0.048 Uiso 0.355(9) 1 calc R U P A 2
C166 C -0.0992(11) 1.0012(11) 0.6531(9) 0.054(2) Uani 0.355(9) 1 d D U P A 2
H16L H -0.168319 0.995651 0.702340 0.081 Uiso 0.355(9) 1 calc R U P A 2
H16M H -0.113531 1.085812 0.632099 0.081 Uiso 0.355(9) 1 calc R U P A 2
H16N H -0.096846 0.964694 0.605937 0.081 Uiso 0.355(9) 1 calc R U P A 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 C40 1.8116(15) . ?
Cu1 N1 1.9367(12) . ?
Cu1 N2 1.9414(12) . ?
N1 C2 1.328(2) . ?
N1 C11 1.4284(19) . ?
N2 C4 1.3248(19) . ?
N2 C21 1.4326(18) . ?
N3 C40 1.162(2) . ?
N3 C41 1.395(2) . ?
C1 C2 1.515(2) . ?
C2 C3 1.402(2) . ?
C3 C4 1.404(2) . ?
C4 C5 1.510(2) . ?
C21 C22 1.406(2) . ?
C21 C26 1.406(2) . ?
C22 C23 1.394(2) . ?
C22 C222 1.521(2) . ?
C23 C24 1.376(3) . ?
C24 C25 1.380(3) . ?
C25 C26 1.395(2) . ?
C26 C262 1.513(2) . ?
C31 C36 1.389(2) . ?
C31 C32 1.391(2) . ?
C31 C42 1.485(2) . ?
C32 C33 1.391(3) . ?
C33 C34 1.374(3) . ?
C34 C35 1.379(3) . ?
C35 C36 1.381(3) . ?
C41 C46 1.402(2) . ?
C41 C42 1.406(2) . ?
C42 C43 1.391(2) . ?
C43 C44 1.382(3) . ?
C44 C45 1.383(3) . ?
C45 C46 1.392(2) . ?
C46 C51 1.488(2) . ?
C51 C52 1.392(2) . ?
C51 C56 1.393(2) . ?
C52 C53 1.385(2) . ?
C53 C54 1.378(3) . ?
C54 C55 1.373(3) . ?
C55 C56 1.389(2) . ?
C221 C222 1.524(3) . ?
C222 C223 1.521(3) . ?
C261 C262 1.528(3) . ?
C262 C263 1.532(2) . ?
C11 C12A 1.369(9) . ?
C11 C16 1.385(5) . ?
C11 C12 1.436(5) . ?
C11 C16A 1.457(9) . ?
C12 C13 1.407(5) . ?
C12 C122 1.522(6) . ?
C13 C14 1.381(6) . ?
C14 C15 1.370(6) . ?
C15 C16 1.390(5) . ?
C16 C162 1.508(6) . ?
C121 C122 1.516(6) . ?
C122 C123 1.543(6) . ?
C161 C162 1.526(7) . ?
C162 C163 1.517(6) . ?
C12A C13A 1.392(9) . ?
C12A C125 1.492(11) . ?
C13A C14A 1.370(9) . ?
C14A C15A 1.370(9) . ?
C15A C16A 1.409(9) . ?
C16A C165 1.530(11) . ?
C124 C125 1.521(11) . ?
C125 C126 1.525(10) . ?
C164 C165 1.553(12) . ?
C165 C166 1.560(11) . ?

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
C40 Cu1 N1 134.57(6) . . ?
C40 Cu1 N2 127.97(5) . . ?
N1 Cu1 N2 97.43(5) . . ?
C2 N1 C11 120.36(12) . . ?
C2 N1 Cu1 122.47(10) . . ?
C11 N1 Cu1 117.06(10) . . ?
C4 N2 C21 119.58(12) . . ?
C4 N2 Cu1 122.58(10) . . ?
C21 N2 Cu1 117.84(9) . . ?
C40 N3 C41 172.89(14) . . ?
N1 C2 C3 123.80(13) . . ?
N1 C2 C1 120.08(13) . . ?
C3 C2 C1 116.12(13) . . ?
C2 C3 C4 128.94(13) . . ?
N2 C4 C3 123.51(13) . . ?
N2 C4 C5 119.95(13) . . ?
C3 C4 C5 116.52(13) . . ?
C22 C21 C26 120.81(14) . . ?
C22 C21 N2 118.99(13) . . ?
C26 C21 N2 120.09(13) . . ?
C23 C22 C21 118.53(15) . . ?
C23 C22 C222 119.85(15) . . ?
C21 C22 C222 121.62(14) . . ?
C24 C23 C22 121.22(17) . . ?
C23 C24 C25 119.84(15) . . ?
C24 C25 C26 121.46(16) . . ?
C25 C26 C21 118.14(15) . . ?
C25 C26 C262 120.44(15) . . ?
C21 C26 C262 121.41(14) . . ?
C36 C31 C32 118.71(15) . . ?
C36 C31 C42 120.95(15) . . ?
C32 C31 C42 120.31(16) . . ?
C33 C32 C31 120.26(18) . . ?
C34 C33 C32 120.24(18) . . ?
C33 C34 C35 119.90(18) . . ?
C34 C35 C36 120.23(19) . . ?
C35 C36 C31 120.66(17) . . ?
N3 C40 Cu1 176.81(12) . . ?
N3 C41 C46 119.20(13) . . ?
N3 C41 C42 118.05(13) . . ?
C46 C41 C42 122.53(14) . . ?
C43 C42 C41 117.47(15) . . ?
C43 C42 C31 120.13(14) . . ?
C41 C42 C31 122.40(14) . . ?
C44 C43 C42 120.94(15) . . ?
C43 C44 C45 120.59(17) . . ?
C44 C45 C46 121.00(16) . . ?
C45 C46 C41 117.45(14) . . ?
C45 C46 C51 119.54(14) . . ?
C41 C46 C51 123.00(14) . . ?
C52 C51 C56 118.28(15) . . ?
C52 C51 C46 122.16(14) . . ?
C56 C51 C46 119.52(15) . . ?
C53 C52 C51 120.69(16) . . ?
C54 C53 C52 120.35(18) . . ?
C55 C54 C53 119.69(16) . . ?
C54 C55 C56 120.40(16) . . ?
C55 C56 C51 120.58(17) . . ?
C22 C222 C223 111.34(17) . . ?
C22 C222 C221 111.96(16) . . ?
C223 C222 C221 110.83(19) . . ?
C26 C262 C261 111.14(16) . . ?
C26 C262 C263 112.29(15) . . ?
C261 C262 C263 110.09(15) . . ?
C12A C11 N1 125.6(4) . . ?
C16 C11 N1 123.4(3) . . ?
C16 C11 C12 121.4(3) . . ?
N1 C11 C12 115.2(2) . . ?
C12A C11 C16A 119.3(6) . . ?
N1 C11 C16A 113.8(4) . . ?
C13 C12 C11 116.9(4) . . ?
C13 C12 C122 119.4(4) . . ?
C11 C12 C122 123.7(4) . . ?
C14 C13 C12 121.1(4) . . ?
C15 C14 C13 120.2(4) . . ?
C14 C15 C16 121.7(4) . . ?
C11 C16 C15 118.6(4) . . ?
C11 C16 C162 119.4(4) . . ?
C15 C16 C162 122.0(4) . . ?
C121 C122 C12 110.9(5) . . ?
C121 C122 C123 108.8(4) . . ?
C12 C122 C123 114.5(4) . . ?
C16 C162 C163 113.7(5) . . ?
C16 C162 C161 110.6(5) . . ?
C163 C162 C161 111.5(5) . . ?
C11 C12A C13A 119.5(7) . . ?
C11 C12A C125 116.5(7) . . ?
C13A C12A C125 124.0(8) . . ?
C14A C13A C12A 122.4(7) . . ?
C15A C14A C13A 119.8(7) . . ?
C14A C15A C16A 120.7(7) . . ?
C15A C16A C11 118.3(7) . . ?
C15A C16A C165 115.1(8) . . ?
C11 C16A C165 126.6(8) . . ?
C12A C125 C124 112.4(8) . . ?
C12A C125 C126 111.0(8) . . ?
C124 C125 C126 110.7(9) . . ?
C16A C165 C164 111.9(10) . . ?
C16A C165 C166 112.3(9) . . ?
C164 C165 C166 107.1(8) . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_dipp-Ardmp2
_database_code_depnum_ccdc_archive 'CCDC 2464281'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C52 H62 Cu N3'
_chemical_formula_weight         792.58

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      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   11.9121(7)
_cell_length_b                   23.6724(13)
_cell_length_c                   16.9003(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.257(2)
_cell_angle_gamma                90
_cell_volume                     4597.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      3.73
_cell_measurement_theta_max      68.31

_exptl_crystal_description       rock
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.210
_exptl_absorpt_coefficient_mu    0.931
_shelx_estimated_absorpt_T_min   0.713
_shelx_estimated_absorpt_T_max   0.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6560
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21983
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.710
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_point_group_measured_fraction_full 0.810
_reflns_number_total             13158
_reflns_number_gt                13007
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.619
_reflns_Friedel_fraction_max     0.637
_reflns_Friedel_fraction_full    0.637

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0420P)²+0.0992P] 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_abs_structure_details 
; 
 Flack x determined using 4866 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.014(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13158
_refine_ls_number_parameters     1021
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0665
_refine_ls_wR_factor_gt          0.0662
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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 0.37617(2) 0.56298(2) 0.46662(2) 0.02151(7) Uani 1 1 d . . . . .
Cu2 Cu 0.82580(2) 0.43774(2) 0.96682(2) 0.02133(7) Uani 1 1 d . . . . .
N1 N 0.45374(14) 0.60899(7) 0.56116(10) 0.0222(3) Uani 1 1 d . . . . .
N2 N 0.48993(14) 0.57093(8) 0.40439(11) 0.0239(3) Uani 1 1 d . . . . .
N3 N 0.16104(15) 0.50128(8) 0.47008(11) 0.0237(4) Uani 1 1 d . . . . .
N4 N 0.95023(14) 0.39656(7) 1.04319(11) 0.0237(3) Uani 1 1 d . . . . .
N5 N 0.88706(14) 0.43143(7) 0.87038(10) 0.0228(3) Uani 1 1 d . . . . .
N6 N 0.61304(15) 0.50097(8) 0.97658(11) 0.0239(3) Uani 1 1 d . . . . .
C1 C 0.61832(18) 0.66199(10) 0.64662(14) 0.0291(4) Uani 1 1 d . . . . .
H1A H 0.578964 0.698426 0.645722 0.044 Uiso 1 1 calc R U . . .
H1B H 0.700260 0.668360 0.648476 0.044 Uiso 1 1 calc R U . . .
H1C H 0.613233 0.640579 0.695185 0.044 Uiso 1 1 calc R U . . .
C2 C 0.56030(17) 0.62887(9) 0.56999(13) 0.0234(4) Uani 1 1 d . . . . .
C3 C 0.62459(17) 0.62232(9) 0.51164(14) 0.0250(4) Uani 1 1 d . . . . .
H3A H 0.701605 0.636876 0.527117 0.030 Uiso 1 1 calc R U . . .
C4 C 0.59045(18) 0.59719(9) 0.43355(13) 0.0246(4) Uani 1 1 d . . . . .
C5 C 0.67534(19) 0.60103(10) 0.38118(15) 0.0321(5) Uani 1 1 d . . . . .
H5A H 0.701487 0.563015 0.371517 0.048 Uiso 1 1 calc R U . . .
H5B H 0.742532 0.623864 0.409516 0.048 Uiso 1 1 calc R U . . .
H5C H 0.637024 0.618705 0.328570 0.048 Uiso 1 1 calc R U . . .
C11 C 0.38766(17) 0.62754(9) 0.61600(13) 0.0237(4) Uani 1 1 d . . . . .
C12 C 0.34066(18) 0.68230(10) 0.60633(14) 0.0293(4) Uani 1 1 d . . . . .
C13 C 0.2748(2) 0.70030(12) 0.65888(18) 0.0419(6) Uani 1 1 d . . . . .
H13A H 0.244307 0.737598 0.653895 0.050 Uiso 1 1 calc R U . . .
C14 C 0.2533(2) 0.66465(14) 0.71799(17) 0.0452(6) Uani 1 1 d . . . . .
H14A H 0.209503 0.677682 0.753882 0.054 Uiso 1 1 calc R U . . .
C15 C 0.2956(2) 0.61016(12) 0.72481(15) 0.0362(5) Uani 1 1 d . . . . .
H15A H 0.278045 0.585489 0.764256 0.043 Uiso 1 1 calc R U . . .
C16 C 0.36386(18) 0.59053(10) 0.67471(13) 0.0265(4) Uani 1 1 d . . . . .
C21 C 0.46338(17) 0.54445(9) 0.32566(13) 0.0246(4) Uani 1 1 d . . . . .
C22 C 0.39538(19) 0.57277(10) 0.25656(14) 0.0289(4) Uani 1 1 d . . . . .
C23 C 0.3559(2) 0.54240(11) 0.18313(15) 0.0347(5) Uani 1 1 d . . . . .
H23A H 0.309669 0.561002 0.135941 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3829(2) 0.48634(11) 0.17815(14) 0.0367(5) Uani 1 1 d . . . . .
H24A H 0.352047 0.465954 0.128782 0.044 Uiso 1 1 calc R U . . .
C25 C 0.4554(2) 0.45956(11) 0.24567(15) 0.0352(5) Uani 1 1 d . . . . .
H25A H 0.476168 0.421152 0.241338 0.042 Uiso 1 1 calc R U . . .
C26 C 0.49830(19) 0.48809(10) 0.31967(14) 0.0285(4) Uani 1 1 d . . . . .
C31 C -0.01993(16) 0.57734(9) 0.48849(13) 0.0255(4) Uani 1 1 d . . . . .
C32 C -0.01941(18) 0.59796(10) 0.41159(14) 0.0284(4) Uani 1 1 d . . . . .
H32A H -0.008639 0.572627 0.370619 0.034 Uiso 1 1 calc R U . . .
C33 C -0.03443(19) 0.65506(11) 0.39404(15) 0.0328(5) Uani 1 1 d . . . . .
C34 C -0.04676(19) 0.69220(10) 0.45525(15) 0.0323(5) Uani 1 1 d . . . . .
H34A H -0.057338 0.731347 0.443260 0.039 Uiso 1 1 calc R U . . .
C35 C -0.04384(18) 0.67296(10) 0.53363(14) 0.0303(5) Uani 1 1 d . . . . .
C36 C -0.03144(18) 0.61539(10) 0.54919(13) 0.0283(4) Uani 1 1 d . . . . .
H36A H -0.030753 0.601579 0.602097 0.034 Uiso 1 1 calc R U . . .
C37 C -0.0395(3) 0.67738(15) 0.30967(19) 0.0539(7) Uani 1 1 d . . . . .
H37A H -0.020955 0.646904 0.275936 0.081 Uiso 1 1 calc R U . . .
H37B H 0.017105 0.708043 0.314028 0.081 Uiso 1 1 calc R U . . .
H37C H -0.117838 0.691709 0.284191 0.081 Uiso 1 1 calc R U . . .
C38 C -0.0543(2) 0.71334(12) 0.60021(17) 0.0419(6) Uani 1 1 d . . . . .
H38A H -0.127116 0.706082 0.615106 0.063 Uiso 1 1 calc R U . . .
H38B H -0.054189 0.752244 0.580398 0.063 Uiso 1 1 calc R U . . .
H38C H 0.011633 0.707972 0.648444 0.063 Uiso 1 1 calc R U . . .
C40 C 0.24143(17) 0.52519(9) 0.46151(12) 0.0236(4) Uani 1 1 d . . . . .
C41 C 0.06788(18) 0.47870(10) 0.49517(13) 0.0244(4) Uani 1 1 d . . . . .
C42 C -0.01794(17) 0.51613(10) 0.50725(13) 0.0269(4) Uani 1 1 d . . . . .
C43 C -0.1033(2) 0.49358(11) 0.54106(16) 0.0343(5) Uani 1 1 d . . . . .
H43A H -0.163474 0.517470 0.549096 0.041 Uiso 1 1 calc R U . . .
C44 C -0.1024(2) 0.43729(12) 0.56308(17) 0.0402(5) Uani 1 1 d . . . . .
H44A H -0.159855 0.423336 0.587743 0.048 Uiso 1 1 calc R U . . .
C45 C -0.0179(2) 0.40113(11) 0.54936(17) 0.0361(5) Uani 1 1 d . . . . .
H45A H -0.019260 0.362359 0.563602 0.043 Uiso 1 1 calc R U . . .
C46 C 0.06923(18) 0.42098(9) 0.51481(14) 0.0271(4) Uani 1 1 d . . . . .
C51 C 0.15794(18) 0.38104(9) 0.50061(14) 0.0266(4) Uani 1 1 d . . . . .
C52 C 0.17845(18) 0.37640(10) 0.42361(14) 0.0286(4) Uani 1 1 d . . . . .
H52A H 0.139519 0.401100 0.380857 0.034 Uiso 1 1 calc R U . . .
C53 C 0.2550(2) 0.33623(10) 0.40824(15) 0.0322(5) Uani 1 1 d . . . . .
C54 C 0.3132(2) 0.30139(10) 0.47177(15) 0.0331(5) Uani 1 1 d . . . . .
H54A H 0.366605 0.274275 0.461742 0.040 Uiso 1 1 calc R U . . .
C55 C 0.29555(19) 0.30502(10) 0.54987(15) 0.0325(5) Uani 1 1 d . . . . .
C56 C 0.21711(19) 0.34503(10) 0.56333(14) 0.0303(4) Uani 1 1 d . . . . .
H56A H 0.203496 0.347949 0.616094 0.036 Uiso 1 1 calc R U . . .
C57 C 0.2687(3) 0.32918(14) 0.32273(17) 0.0463(6) Uani 1 1 d . . . . .
H57A H 0.201957 0.308225 0.289303 0.070 Uiso 1 1 calc R U . . .
H57B H 0.340440 0.308275 0.324935 0.070 Uiso 1 1 calc R U . . .
H57C H 0.272514 0.366435 0.298309 0.070 Uiso 1 1 calc R U . . .
C58 C 0.3582(3) 0.26565(12) 0.61749(18) 0.0468(6) Uani 1 1 d . . . . .
H58A H 0.420602 0.246060 0.600627 0.070 Uiso 1 1 calc R U . . .
H58B H 0.303081 0.237865 0.628313 0.070 Uiso 1 1 calc R U . . .
H58C H 0.391554 0.287494 0.667407 0.070 Uiso 1 1 calc R U . . .
C121 C 0.3551(4) 0.78259(13) 0.5550(3) 0.0649(9) Uani 1 1 d . . . . .
H12A H 0.415409 0.790704 0.605535 0.097 Uiso 1 1 calc R U . . .
H12B H 0.371104 0.804008 0.509501 0.097 Uiso 1 1 calc R U . . .
H12C H 0.278927 0.793556 0.561855 0.097 Uiso 1 1 calc R U . . .
C122 C 0.3550(2) 0.71983(10) 0.53630(17) 0.0357(5) Uani 1 1 d . . . . .
H12D H 0.432136 0.710614 0.526509 0.043 Uiso 1 1 calc R U . . .
C123 C 0.2622(3) 0.70567(13) 0.45799(18) 0.0476(6) Uani 1 1 d . . . . .
H12E H 0.263714 0.665039 0.447196 0.071 Uiso 1 1 calc R U . . .
H12F H 0.185491 0.716200 0.464341 0.071 Uiso 1 1 calc R U . . .
H12G H 0.277668 0.726652 0.411987 0.071 Uiso 1 1 calc R U . . .
C161 C 0.3195(3) 0.48671(13) 0.68738(19) 0.0514(7) Uani 1 1 d . . . . .
H16A H 0.355703 0.449244 0.695880 0.077 Uiso 1 1 calc R U . . .
H16B H 0.282714 0.494832 0.731594 0.077 Uiso 1 1 calc R U . . .
H16C H 0.260585 0.487528 0.634562 0.077 Uiso 1 1 calc R U . . .
C162 C 0.4126(2) 0.53126(10) 0.68752(14) 0.0302(5) Uani 1 1 d . . . . .
H16D H 0.448729 0.522352 0.641851 0.036 Uiso 1 1 calc R U . . .
C163 C 0.5074(2) 0.52792(11) 0.76830(14) 0.0359(5) Uani 1 1 d . . . . .
H16E H 0.538493 0.489404 0.776139 0.054 Uiso 1 1 calc R U . . .
H16F H 0.570115 0.554343 0.766823 0.054 Uiso 1 1 calc R U . . .
H16G H 0.474292 0.537863 0.813764 0.054 Uiso 1 1 calc R U . . .
C221 C 0.4101(3) 0.66911(13) 0.1971(2) 0.0563(7) Uani 1 1 d . . . . .
H22A H 0.389273 0.708939 0.200261 0.085 Uiso 1 1 calc R U . . .
H22B H 0.494953 0.665527 0.209623 0.085 Uiso 1 1 calc R U . . .
H22C H 0.374983 0.654826 0.141690 0.085 Uiso 1 1 calc R U . . .
C222 C 0.3651(2) 0.63481(10) 0.25920(16) 0.0349(5) Uani 1 1 d . . . . .
H22D H 0.404413 0.649334 0.315200 0.042 Uiso 1 1 calc R U . . .
C223 C 0.2342(3) 0.64282(13) 0.2456(2) 0.0514(7) Uani 1 1 d . . . . .
H22E H 0.216749 0.683171 0.247544 0.077 Uiso 1 1 calc R U . . .
H22F H 0.193256 0.627515 0.191864 0.077 Uiso 1 1 calc R U . . .
H22G H 0.208607 0.622915 0.288605 0.077 Uiso 1 1 calc R U . . .
C261 C 0.6716(3) 0.42350(12) 0.36726(19) 0.0467(6) Uani 1 1 d . . . . .
H26A H 0.721489 0.405128 0.415850 0.070 Uiso 1 1 calc R U . . .
H26B H 0.633935 0.394681 0.327445 0.070 Uiso 1 1 calc R U . . .
H26C H 0.718828 0.448267 0.342471 0.070 Uiso 1 1 calc R U . . .
C262 C 0.5787(2) 0.45845(10) 0.39218(15) 0.0331(5) Uani 1 1 d . . . . .
H26D H 0.620057 0.488416 0.430664 0.040 Uiso 1 1 calc R U . . .
C263 C 0.5109(2) 0.42268(12) 0.43870(16) 0.0418(6) Uani 1 1 d . . . . .
H26E H 0.565296 0.404117 0.485101 0.063 Uiso 1 1 calc R U . . .
H26F H 0.457907 0.446929 0.459022 0.063 Uiso 1 1 calc R U . . .
H26G H 0.465907 0.393984 0.401878 0.063 Uiso 1 1 calc R U . . .
C6 C 1.15285(19) 0.36308(11) 1.09150(15) 0.0345(5) Uani 1 1 d . . . . .
H6A H 1.167017 0.388113 1.139303 0.052 Uiso 1 1 calc R U . . .
H6B H 1.222183 0.362046 1.070628 0.052 Uiso 1 1 calc R U . . .
H6C H 1.135638 0.324919 1.107479 0.052 Uiso 1 1 calc R U . . .
C7 C 1.04992(17) 0.38510(9) 1.02486(14) 0.0259(4) Uani 1 1 d . . . . .
C8 C 1.06827(17) 0.39149(10) 0.94701(14) 0.0278(4) Uani 1 1 d . . . . .
H8A H 1.144090 0.382028 0.943024 0.033 Uiso 1 1 calc R U . . .
C9 C 0.99074(18) 0.40989(9) 0.87390(14) 0.0264(4) Uani 1 1 d . . . . .
C10 C 1.0316(2) 0.40528(12) 0.79681(16) 0.0384(5) Uani 1 1 d . . . . .
H10A H 0.972973 0.385220 0.754590 0.058 Uiso 1 1 calc R U . . .
H10B H 1.105231 0.384422 0.808735 0.058 Uiso 1 1 calc R U . . .
H10C H 1.043179 0.443210 0.777089 0.058 Uiso 1 1 calc R U . . .
C61 C 0.93417(17) 0.37652(9) 1.11929(14) 0.0252(4) Uani 1 1 d . . . . .
C62 C 0.93123(19) 0.41437(10) 1.18242(14) 0.0289(4) Uani 1 1 d . . . . .
C63 C 0.91636(19) 0.39278(11) 1.25616(14) 0.0336(5) Uani 1 1 d . . . . .
H63A H 0.913202 0.418024 1.299215 0.040 Uiso 1 1 calc R U . . .
C64 C 0.9062(2) 0.33534(12) 1.26733(15) 0.0372(5) Uani 1 1 d . . . . .
H64A H 0.899035 0.321243 1.318412 0.045 Uiso 1 1 calc R U . . .
C65 C 0.9065(2) 0.29858(11) 1.20414(16) 0.0365(5) Uani 1 1 d . . . . .
H65A H 0.898682 0.259211 1.212205 0.044 Uiso 1 1 calc R U . . .
C66 C 0.91795(18) 0.31789(10) 1.12828(15) 0.0298(4) Uani 1 1 d . . . . .
C71 C 0.81745(17) 0.45175(8) 0.79316(13) 0.0228(4) Uani 1 1 d . . . . .
C72 C 0.73017(18) 0.41741(9) 0.74480(13) 0.0257(4) Uani 1 1 d . . . . .
C73 C 0.66126(17) 0.43903(11) 0.67096(13) 0.0283(4) Uani 1 1 d . . . . .
H73A H 0.601464 0.416203 0.637863 0.034 Uiso 1 1 calc R U . . .
C74 C 0.67847(18) 0.49303(10) 0.64516(13) 0.0290(4) Uani 1 1 d . . . . .
H74A H 0.631459 0.507000 0.594543 0.035 Uiso 1 1 calc R U . . .
C75 C 0.76482(18) 0.52656(9) 0.69376(14) 0.0273(4) Uani 1 1 d . . . . .
H75A H 0.776177 0.563699 0.676032 0.033 Uiso 1 1 calc R U . . .
C76 C 0.83561(17) 0.50700(9) 0.76825(13) 0.0240(4) Uani 1 1 d . . . . .
C81 C 0.43151(17) 0.42412(9) 0.97824(13) 0.0259(4) Uani 1 1 d . . . . .
C82 C 0.50653(18) 0.40207(10) 1.04913(14) 0.0293(4) Uani 1 1 d . . . . .
H82A H 0.547390 0.426960 1.090948 0.035 Uiso 1 1 calc R U . . .
C83 C 0.52228(19) 0.34392(11) 1.05934(16) 0.0332(5) Uani 1 1 d . . . . .
C84 C 0.4619(2) 0.30824(10) 0.99711(17) 0.0351(5) Uani 1 1 d . . . . .
H84A H 0.471972 0.268544 1.003583 0.042 Uiso 1 1 calc R U . . .
C85 C 0.3870(2) 0.32943(10) 0.92557(16) 0.0345(5) Uani 1 1 d . . . . .
C86 C 0.37255(18) 0.38753(10) 0.91670(14) 0.0289(4) Uani 1 1 d . . . . .
H86A H 0.321884 0.402478 0.868134 0.035 Uiso 1 1 calc R U . . .
C87 C 0.6031(2) 0.32158(12) 1.13714(19) 0.0459(6) Uani 1 1 d . . . . .
H87A H 0.608313 0.280373 1.133702 0.069 Uiso 1 1 calc R U . . .
H87B H 0.573123 0.331704 1.183959 0.069 Uiso 1 1 calc R U . . .
H87C H 0.680611 0.338118 1.144368 0.069 Uiso 1 1 calc R U . . .
C88 C 0.3236(3) 0.28974(13) 0.8589(2) 0.0498(6) Uani 1 1 d . . . . .
H88A H 0.364537 0.253441 0.864667 0.075 Uiso 1 1 calc R U . . .
H88B H 0.321053 0.306121 0.805148 0.075 Uiso 1 1 calc R U . . .
H88C H 0.244132 0.283888 0.863413 0.075 Uiso 1 1 calc R U . . .
C90 C 0.69552(17) 0.47564(9) 0.97446(12) 0.0231(4) Uani 1 1 d . . . . .
C91 C 0.50380(18) 0.52409(9) 0.97362(12) 0.0230(4) Uani 1 1 d . . . . .
C92 C 0.41202(18) 0.48611(9) 0.97012(12) 0.0249(4) Uani 1 1 d . . . . .
C93 C 0.30049(19) 0.50830(10) 0.95853(14) 0.0297(4) Uani 1 1 d . . . . .
H93A H 0.236413 0.483586 0.954589 0.036 Uiso 1 1 calc R U . . .
C94 C 0.28233(18) 0.56628(11) 0.95269(13) 0.0317(4) Uani 1 1 d . . . . .
H94A H 0.206109 0.580992 0.945564 0.038 Uiso 1 1 calc R U . . .
C95 C 0.37464(19) 0.60278(10) 0.95719(13) 0.0302(4) Uani 1 1 d . . . . .
H95A H 0.360779 0.642341 0.953704 0.036 Uiso 1 1 calc R U . . .
C96 C 0.48748(18) 0.58275(9) 0.96671(12) 0.0252(4) Uani 1 1 d . . . . .
C101 C 0.58247(19) 0.62281(9) 0.96474(14) 0.0261(4) Uani 1 1 d . . . . .
C102 C 0.6875(2) 0.62340(10) 1.02498(14) 0.0311(4) Uani 1 1 d . . . . .
H10X H 0.700259 0.596982 1.068767 0.037 Uiso 1 1 calc R U . . .
C103 C 0.7742(2) 0.66210(11) 1.02208(15) 0.0355(5) Uani 1 1 d . . . . .
C104 C 0.7540(2) 0.70046(10) 0.95784(15) 0.0334(5) Uani 1 1 d . . . . .
H10Y H 0.812611 0.727273 0.955963 0.040 Uiso 1 1 calc R U . . .
C105 C 0.6505(2) 0.70076(9) 0.89616(14) 0.0289(4) Uani 1 1 d . . . . .
C106 C 0.56509(19) 0.66156(9) 0.90014(13) 0.0263(4) Uani 1 1 d . . . . .
H10Z H 0.493902 0.661115 0.858370 0.032 Uiso 1 1 calc R U . . .
C107 C 0.8889(3) 0.66214(16) 1.08624(19) 0.0549(8) Uani 1 1 d . . . . .
H10D H 0.934594 0.629195 1.078366 0.082 Uiso 1 1 calc R U . . .
H10E H 0.875110 0.660515 1.140858 0.082 Uiso 1 1 calc R U . . .
H10F H 0.931700 0.696739 1.081274 0.082 Uiso 1 1 calc R U . . .
C108 C 0.6331(2) 0.74187(10) 0.82638(15) 0.0371(5) Uani 1 1 d . . . . .
H10G H 0.632707 0.780455 0.847328 0.056 Uiso 1 1 calc R U . . .
H10H H 0.558634 0.734148 0.786445 0.056 Uiso 1 1 calc R U . . .
H10I H 0.696510 0.737860 0.799792 0.056 Uiso 1 1 calc R U . . .
C621 C 0.8469(3) 0.51006(13) 1.1972(2) 0.0521(7) Uani 1 1 d . . . . .
H62A H 0.858091 0.550666 1.190922 0.078 Uiso 1 1 calc R U . . .
H62B H 0.771604 0.498581 1.161272 0.078 Uiso 1 1 calc R U . . .
H62C H 0.848626 0.501823 1.254317 0.078 Uiso 1 1 calc R U . . .
C622 C 0.9441(3) 0.47753(11) 1.17389(15) 0.0378(5) Uani 1 1 d . . . . .
H62D H 0.938923 0.485763 1.114999 0.045 Uiso 1 1 calc R U . . .
C623 C 1.0625(3) 0.49787(14) 1.2248(3) 0.0611(8) Uani 1 1 d . . . . .
H62E H 1.068644 0.538791 1.218262 0.092 Uiso 1 1 calc R U . . .
H62F H 1.070999 0.489024 1.282767 0.092 Uiso 1 1 calc R U . . .
H62G H 1.124116 0.478862 1.206251 0.092 Uiso 1 1 calc R U . . .
C661 C 0.9329(3) 0.21616(12) 1.0819(2) 0.0560(8) Uani 1 1 d . . . . .
H66A H 0.924287 0.192836 1.032743 0.084 Uiso 1 1 calc R U . . .
H66B H 1.012743 0.212952 1.116639 0.084 Uiso 1 1 calc R U . . .
H66C H 0.878365 0.203179 1.112440 0.084 Uiso 1 1 calc R U . . .
C662 C 0.9071(2) 0.27776(10) 1.05672(17) 0.0368(5) Uani 1 1 d . . . . .
H66D H 0.965122 0.289867 1.026748 0.044 Uiso 1 1 calc R U . . .
C663 C 0.7860(3) 0.28212(13) 0.9965(2) 0.0501(7) Uani 1 1 d . . . . .
H66E H 0.780739 0.255907 0.950817 0.075 Uiso 1 1 calc R U . . .
H66F H 0.726632 0.272426 1.024910 0.075 Uiso 1 1 calc R U . . .
H66G H 0.773120 0.320801 0.975429 0.075 Uiso 1 1 calc R U . . .
C721 C 0.5970(2) 0.35581(11) 0.79937(19) 0.0429(6) Uani 1 1 d . . . . .
H72A H 0.584782 0.317210 0.816370 0.064 Uiso 1 1 calc R U . . .
H72B H 0.603304 0.381616 0.845684 0.064 Uiso 1 1 calc R U . . .
H72C H 0.531012 0.367077 0.753946 0.064 Uiso 1 1 calc R U . . .
C722 C 0.7089(2) 0.35818(10) 0.77151(15) 0.0321(5) Uani 1 1 d . . . . .
H72D H 0.775082 0.347887 0.819370 0.039 Uiso 1 1 calc R U . . .
C723 C 0.7048(3) 0.31502(13) 0.7033(2) 0.0544(7) Uani 1 1 d . . . . .
H72E H 0.690933 0.277258 0.722525 0.082 Uiso 1 1 calc R U . . .
H72F H 0.641762 0.324846 0.655048 0.082 Uiso 1 1 calc R U . . .
H72G H 0.779116 0.315341 0.688628 0.082 Uiso 1 1 calc R U . . .
C761 C 0.9919(2) 0.58145(12) 0.77524(16) 0.0406(6) Uani 1 1 d . . . . .
H76A H 1.048607 0.605078 0.813663 0.061 Uiso 1 1 calc R U . . .
H76B H 1.032533 0.556919 0.745132 0.061 Uiso 1 1 calc R U . . .
H76C H 0.936855 0.605611 0.736443 0.061 Uiso 1 1 calc R U . . .
C762 C 0.92583(19) 0.54520(9) 0.82272(14) 0.0293(4) Uani 1 1 d . . . . .
H76D H 0.983872 0.520542 0.860885 0.035 Uiso 1 1 calc R U . . .
C763 C 0.8684(3) 0.58233(13) 0.8748(2) 0.0511(7) Uani 1 1 d . . . . .
H76E H 0.927107 0.606904 0.909878 0.077 Uiso 1 1 calc R U . . .
H76F H 0.807876 0.605546 0.838881 0.077 Uiso 1 1 calc R U . . .
H76G H 0.833353 0.558356 0.909160 0.077 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 C40 1.820(2) . ?
Cu1 N2 1.9308(17) . ?
Cu1 N1 1.9533(17) . ?
Cu2 C90 1.826(2) . ?
Cu2 N4 1.9510(17) . ?
Cu2 N5 1.9589(17) . ?
N1 C2 1.325(3) . ?
N1 C11 1.434(3) . ?
N2 C4 1.324(3) . ?
N2 C21 1.429(3) . ?
N3 C40 1.154(3) . ?
N3 C41 1.394(3) . ?
N4 C7 1.332(3) . ?
N4 C61 1.430(3) . ?
N5 C9 1.323(3) . ?
N5 C71 1.433(3) . ?
N6 C90 1.160(3) . ?
N6 C91 1.400(3) . ?
C1 C2 1.516(3) . ?
C2 C3 1.407(3) . ?
C3 C4 1.407(3) . ?
C4 C5 1.512(3) . ?
C11 C12 1.404(3) . ?
C11 C16 1.407(3) . ?
C12 C13 1.397(4) . ?
C12 C122 1.525(3) . ?
C13 C14 1.382(4) . ?
C14 C15 1.378(4) . ?
C15 C16 1.399(3) . ?
C16 C162 1.512(3) . ?
C21 C22 1.404(3) . ?
C21 C26 1.409(3) . ?
C22 C23 1.404(3) . ?
C22 C222 1.516(3) . ?
C23 C24 1.373(4) . ?
C24 C25 1.390(4) . ?
C25 C26 1.395(3) . ?
C26 C262 1.515(3) . ?
C31 C32 1.390(3) . ?
C31 C36 1.399(3) . ?
C31 C42 1.482(3) . ?
C32 C33 1.385(4) . ?
C33 C34 1.395(4) . ?
C33 C37 1.507(4) . ?
C34 C35 1.392(4) . ?
C35 C36 1.388(3) . ?
C35 C38 1.506(3) . ?
C41 C46 1.405(3) . ?
C41 C42 1.408(3) . ?
C42 C43 1.397(3) . ?
C43 C44 1.383(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.400(3) . ?
C46 C51 1.484(3) . ?
C51 C52 1.390(3) . ?
C51 C56 1.398(3) . ?
C52 C53 1.388(3) . ?
C53 C54 1.386(4) . ?
C53 C57 1.506(4) . ?
C54 C55 1.393(4) . ?
C55 C56 1.391(4) . ?
C55 C58 1.511(4) . ?
C121 C122 1.519(4) . ?
C122 C123 1.522(4) . ?
C161 C162 1.530(4) . ?
C162 C163 1.527(3) . ?
C221 C222 1.531(4) . ?
C222 C223 1.527(4) . ?
C261 C262 1.526(4) . ?
C262 C263 1.524(4) . ?
C6 C7 1.522(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.403(3) . ?
C9 C10 1.510(3) . ?
C61 C62 1.401(3) . ?
C61 C66 1.415(3) . ?
C62 C63 1.401(3) . ?
C62 C622 1.514(4) . ?
C63 C64 1.382(4) . ?
C64 C65 1.378(4) . ?
C65 C66 1.401(4) . ?
C66 C662 1.516(4) . ?
C71 C72 1.401(3) . ?
C71 C76 1.408(3) . ?
C72 C73 1.398(3) . ?
C72 C722 1.515(3) . ?
C73 C74 1.383(4) . ?
C74 C75 1.385(3) . ?
C75 C76 1.397(3) . ?
C76 C762 1.517(3) . ?
C81 C86 1.393(3) . ?
C81 C82 1.394(3) . ?
C81 C92 1.487(3) . ?
C82 C83 1.394(3) . ?
C83 C84 1.392(4) . ?
C83 C87 1.507(4) . ?
C84 C85 1.393(4) . ?
C85 C86 1.389(3) . ?
C85 C88 1.509(4) . ?
C91 C96 1.403(3) . ?
C91 C92 1.405(3) . ?
C92 C93 1.394(3) . ?
C93 C94 1.389(4) . ?
C94 C95 1.385(4) . ?
C95 C96 1.394(3) . ?
C96 C101 1.484(3) . ?
C101 C102 1.390(3) . ?
C101 C106 1.399(3) . ?
C102 C103 1.391(4) . ?
C103 C104 1.387(4) . ?
C103 C107 1.504(4) . ?
C104 C105 1.389(4) . ?
C105 C106 1.392(3) . ?
C105 C108 1.501(3) . ?
C621 C622 1.526(4) . ?
C622 C623 1.525(4) . ?
C661 C662 1.527(4) . ?
C662 C663 1.535(4) . ?
C721 C722 1.527(3) . ?
C722 C723 1.532(4) . ?
C761 C762 1.527(3) . ?
C762 C763 1.527(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C40 Cu1 N2 139.36(8) . . ?
C40 Cu1 N1 122.31(8) . . ?
N2 Cu1 N1 98.19(7) . . ?
C90 Cu2 N4 135.28(8) . . ?
C90 Cu2 N5 127.29(8) . . ?
N4 Cu2 N5 97.34(7) . . ?
C2 N1 C11 119.41(17) . . ?
C2 N1 Cu1 121.55(14) . . ?
C11 N1 Cu1 118.52(13) . . ?
C4 N2 C21 120.63(17) . . ?
C4 N2 Cu1 122.60(15) . . ?
C21 N2 Cu1 116.70(13) . . ?
C40 N3 C41 168.3(2) . . ?
C7 N4 C61 118.70(17) . . ?
C7 N4 Cu2 121.11(15) . . ?
C61 N4 Cu2 120.16(13) . . ?
C9 N5 C71 118.69(17) . . ?
C9 N5 Cu2 122.67(14) . . ?
C71 N5 Cu2 118.64(12) . . ?
C90 N6 C91 171.1(2) . . ?
N1 C2 C3 124.32(19) . . ?
N1 C2 C1 119.20(18) . . ?
C3 C2 C1 116.47(18) . . ?
C4 C3 C2 128.89(18) . . ?
N2 C4 C3 123.90(19) . . ?
N2 C4 C5 119.29(19) . . ?
C3 C4 C5 116.82(19) . . ?
C12 C11 C16 120.6(2) . . ?
C12 C11 N1 118.52(19) . . ?
C16 C11 N1 120.79(19) . . ?
C13 C12 C11 118.7(2) . . ?
C13 C12 C122 120.8(2) . . ?
C11 C12 C122 120.4(2) . . ?
C14 C13 C12 121.0(2) . . ?
C15 C14 C13 119.9(2) . . ?
C14 C15 C16 121.2(2) . . ?
C15 C16 C11 118.5(2) . . ?
C15 C16 C162 119.0(2) . . ?
C11 C16 C162 122.52(19) . . ?
C22 C21 C26 120.6(2) . . ?
C22 C21 N2 120.19(19) . . ?
C26 C21 N2 119.02(19) . . ?
C23 C22 C21 118.4(2) . . ?
C23 C22 C222 119.7(2) . . ?
C21 C22 C222 121.9(2) . . ?
C24 C23 C22 121.3(2) . . ?
C23 C24 C25 119.7(2) . . ?
C24 C25 C26 121.1(2) . . ?
C25 C26 C21 118.5(2) . . ?
C25 C26 C262 120.4(2) . . ?
C21 C26 C262 121.1(2) . . ?
C32 C31 C36 119.0(2) . . ?
C32 C31 C42 122.7(2) . . ?
C36 C31 C42 118.1(2) . . ?
C33 C32 C31 120.7(2) . . ?
C32 C33 C34 119.3(2) . . ?
C32 C33 C37 121.0(2) . . ?
C34 C33 C37 119.7(2) . . ?
C35 C34 C33 121.2(2) . . ?
C36 C35 C34 118.4(2) . . ?
C36 C35 C38 120.5(2) . . ?
C34 C35 C38 121.1(2) . . ?
C35 C36 C31 121.3(2) . . ?
N3 C40 Cu1 170.41(19) . . ?
N3 C41 C46 118.94(19) . . ?
N3 C41 C42 118.0(2) . . ?
C46 C41 C42 122.77(19) . . ?
C43 C42 C41 117.0(2) . . ?
C43 C42 C31 119.2(2) . . ?
C41 C42 C31 123.75(19) . . ?
C44 C43 C42 121.5(2) . . ?
C43 C44 C45 120.4(2) . . ?
C44 C45 C46 120.9(2) . . ?
C45 C46 C41 117.5(2) . . ?
C45 C46 C51 119.5(2) . . ?
C41 C46 C51 123.08(19) . . ?
C52 C51 C56 119.0(2) . . ?
C52 C51 C46 120.6(2) . . ?
C56 C51 C46 120.3(2) . . ?
C53 C52 C51 121.0(2) . . ?
C54 C53 C52 118.8(2) . . ?
C54 C53 C57 121.3(2) . . ?
C52 C53 C57 119.9(2) . . ?
C53 C54 C55 121.9(2) . . ?
C56 C55 C54 118.2(2) . . ?
C56 C55 C58 121.1(2) . . ?
C54 C55 C58 120.7(2) . . ?
C55 C56 C51 121.2(2) . . ?
C121 C122 C123 110.9(3) . . ?
C121 C122 C12 113.8(3) . . ?
C123 C122 C12 110.1(2) . . ?
C16 C162 C163 109.98(19) . . ?
C16 C162 C161 112.9(2) . . ?
C163 C162 C161 109.3(2) . . ?
C22 C222 C223 110.9(2) . . ?
C22 C222 C221 111.4(2) . . ?
C223 C222 C221 111.0(3) . . ?
C26 C262 C263 111.5(2) . . ?
C26 C262 C261 112.2(2) . . ?
C263 C262 C261 111.2(2) . . ?
N4 C7 C8 124.54(19) . . ?
N4 C7 C6 119.5(2) . . ?
C8 C7 C6 116.01(19) . . ?
C7 C8 C9 129.26(19) . . ?
N5 C9 C8 123.3(2) . . ?
N5 C9 C10 119.9(2) . . ?
C8 C9 C10 116.76(19) . . ?
C62 C61 C66 120.9(2) . . ?
C62 C61 N4 120.60(19) . . ?
C66 C61 N4 118.4(2) . . ?
C61 C62 C63 118.6(2) . . ?
C61 C62 C622 122.4(2) . . ?
C63 C62 C622 119.0(2) . . ?
C64 C63 C62 121.1(2) . . ?
C65 C64 C63 119.8(2) . . ?
C64 C65 C66 121.6(2) . . ?
C65 C66 C61 117.8(2) . . ?
C65 C66 C662 121.1(2) . . ?
C61 C66 C662 120.9(2) . . ?
C72 C71 C76 120.89(19) . . ?
C72 C71 N5 119.96(19) . . ?
C76 C71 N5 119.12(18) . . ?
C73 C72 C71 118.7(2) . . ?
C73 C72 C722 120.0(2) . . ?
C71 C72 C722 121.3(2) . . ?
C74 C73 C72 121.3(2) . . ?
C73 C74 C75 119.42(19) . . ?
C74 C75 C76 121.5(2) . . ?
C75 C76 C71 118.26(19) . . ?
C75 C76 C762 120.85(19) . . ?
C71 C76 C762 120.83(18) . . ?
C86 C81 C82 119.5(2) . . ?
C86 C81 C92 120.60(19) . . ?
C82 C81 C92 119.9(2) . . ?
C81 C82 C83 120.7(2) . . ?
C84 C83 C82 118.7(2) . . ?
C84 C83 C87 122.1(2) . . ?
C82 C83 C87 119.3(2) . . ?
C83 C84 C85 121.5(2) . . ?
C86 C85 C84 118.9(2) . . ?
C86 C85 C88 120.8(2) . . ?
C84 C85 C88 120.3(2) . . ?
C85 C86 C81 120.7(2) . . ?
N6 C90 Cu2 177.25(18) . . ?
N6 C91 C96 119.80(19) . . ?
N6 C91 C92 117.19(19) . . ?
C96 C91 C92 122.74(19) . . ?
C93 C92 C91 117.9(2) . . ?
C93 C92 C81 120.3(2) . . ?
C91 C92 C81 121.80(19) . . ?
C94 C93 C92 120.5(2) . . ?
C95 C94 C93 120.4(2) . . ?
C94 C95 C96 121.4(2) . . ?
C95 C96 C91 117.0(2) . . ?
C95 C96 C101 119.9(2) . . ?
C91 C96 C101 123.02(19) . . ?
C102 C101 C106 119.0(2) . . ?
C102 C101 C96 122.3(2) . . ?
C106 C101 C96 118.7(2) . . ?
C101 C102 C103 120.9(2) . . ?
C104 C103 C102 118.8(2) . . ?
C104 C103 C107 120.1(2) . . ?
C102 C103 C107 121.1(2) . . ?
C103 C104 C105 121.8(2) . . ?
C104 C105 C106 118.4(2) . . ?
C104 C105 C108 120.3(2) . . ?
C106 C105 C108 121.2(2) . . ?
C105 C106 C101 121.0(2) . . ?
C62 C622 C623 111.1(2) . . ?
C62 C622 C621 111.8(2) . . ?
C623 C622 C621 110.3(2) . . ?
C66 C662 C661 114.0(2) . . ?
C66 C662 C663 110.7(2) . . ?
C661 C662 C663 109.5(2) . . ?
C72 C722 C721 110.75(19) . . ?
C72 C722 C723 111.6(2) . . ?
C721 C722 C723 110.5(2) . . ?
C76 C762 C761 113.38(19) . . ?
C76 C762 C763 109.86(19) . . ?
C761 C762 C763 110.5(2) . . ?

_refine_diff_density_max         0.199
_refine_diff_density_min         -0.324
_refine_diff_density_rms         0.044

####################################################################### 
# 
# 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_dmp-ArPh2
_database_code_depnum_ccdc_archive 'CCDC 2464279'
loop_
_audit_author_name
_audit_author_address
'Thomas Teets'
;University of Houston
United States of America
;
_audit_update_record             
;
2025-06-14 deposited with the CCDC.	2026-02-17 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         ?
_chemical_formula_sum            'C40 H38 Cu N3'
_chemical_formula_weight         624.27

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           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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'

_cell_length_a                   20.8298(8)
_cell_length_b                   11.4789(4)
_cell_length_c                   29.6726(14)
_cell_angle_alpha                90
_cell_angle_beta                 110.4880(10)
_cell_angle_gamma                90
_cell_volume                     6646.0(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9866
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      27.40

_exptl_crystal_description       rock
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             2624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.689
_shelx_estimated_absorpt_T_min   0.825
_shelx_estimated_absorpt_T_max   0.928
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7102
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            104701
_diffrn_reflns_av_unetI/netI     0.0406
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         0.733
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             29188
_reflns_number_gt                23344
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_max     0.989
_reflns_Friedel_fraction_full    0.997

_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. Completness statistics refer to single and 
 composite reflections containing twin component 1 only. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
 Refined as a 2-component inversion twin. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0443P)²+1.2826P] 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_abs_structure_details 
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.069(9)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         29188
_refine_ls_number_parameters     1656
_refine_ls_number_restraints     313
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0847
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.029
_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
Cu4 Cu 0.62560(2) 0.76858(4) 0.13972(2) 0.02544(12) Uani 1 1 d . . . . .
Cu3 Cu 0.48211(2) 0.32362(4) 0.36175(2) 0.02654(12) Uani 1 1 d . . . . .
Cu1 Cu 1.12296(2) 0.82837(4) 0.13687(2) 0.02850(12) Uani 1 1 d . . . . .
Cu2 Cu -0.01858(2) 0.25122(4) 0.36353(2) 0.02523(12) Uani 1 1 d . . . . .
N10 N 0.61878(17) 0.9014(3) 0.09668(12) 0.0261(7) Uani 1 1 d . . . . .
N11 N 0.53644(16) 0.7867(3) 0.14537(11) 0.0235(7) Uani 1 1 d . . . . .
N12 N 0.75085(17) 0.6207(3) 0.16981(12) 0.0268(8) Uani 1 1 d . . . . .
N4 N 0.01819(16) 0.3752(3) 0.41098(12) 0.0260(7) Uani 1 1 d . . . . .
N5 N -0.11249(16) 0.2605(3) 0.35981(12) 0.0244(7) Uani 1 1 d . . . . .
N6 N 0.08272(17) 0.1284(3) 0.33110(12) 0.0264(8) Uani 1 1 d . . . . .
N7 N 0.51914(17) 0.1924(3) 0.40500(13) 0.0296(8) Uani 1 1 d . . . . .
N8 N 0.38864(16) 0.3125(3) 0.35924(11) 0.0241(7) Uani 1 1 d . . . . .
N9 N 0.58274(16) 0.4565(3) 0.33151(12) 0.0234(7) Uani 1 1 d . . . . .
N1 N 1.11893(17) 0.6985(3) 0.09395(13) 0.0306(8) Uani 1 1 d . . . . .
N2 N 1.03455(17) 0.8038(3) 0.14229(12) 0.0275(8) Uani 1 1 d . . . . .
N3 N 1.24747(18) 0.9776(3) 0.16560(12) 0.0283(8) Uani 1 1 d . . . . .
C6 C 0.0090(2) 0.5363(4) 0.46297(17) 0.0383(11) Uani 1 1 d . . . . .
H6A H -0.000441 0.518459 0.492344 0.057 Uiso 1 1 calc R U . . .
H6B H -0.011461 0.611638 0.450178 0.057 Uiso 1 1 calc R U . . .
H6C H 0.058657 0.539726 0.470383 0.057 Uiso 1 1 calc R U . . .
C7 C -0.0213(2) 0.4426(3) 0.42608(14) 0.0280(9) Uani 1 1 d . . . . .
C8 C -0.0932(2) 0.4324(4) 0.40991(15) 0.0297(9) Uani 1 1 d . . . . .
H8A H -0.116478 0.493118 0.419658 0.036 Uiso 1 1 calc R U . . .
C9 C -0.1352(2) 0.3451(4) 0.38139(14) 0.0248(9) Uani 1 1 d . . . . .
C10 C -0.21017(19) 0.3482(4) 0.37610(15) 0.0299(9) Uani 1 1 d . . . . .
H10A H -0.238554 0.347514 0.341884 0.045 Uiso 1 1 calc R U . . .
H10B H -0.219476 0.419290 0.391073 0.045 Uiso 1 1 calc R U . . .
H10C H -0.221009 0.279936 0.391935 0.045 Uiso 1 1 calc R U . . .
C61 C 0.0904(2) 0.3841(3) 0.43262(15) 0.0286(9) Uani 1 1 d . . . . .
C62 C 0.1250(2) 0.3295(4) 0.47661(16) 0.0369(10) Uani 1 1 d . . . . .
C63 C 0.1965(2) 0.3355(5) 0.49556(17) 0.0450(12) Uani 1 1 d . . . . .
H63A H 0.220398 0.298723 0.525429 0.054 Uiso 1 1 calc R U . . .
C64 C 0.2328(2) 0.3932(5) 0.47203(19) 0.0482(13) Uani 1 1 d . . . . .
H64A H 0.281422 0.395825 0.485536 0.058 Uiso 1 1 calc R U . . .
C65 C 0.1994(2) 0.4471(4) 0.42912(18) 0.0422(12) Uani 1 1 d . . . . .
H65A H 0.225162 0.487367 0.413157 0.051 Uiso 1 1 calc R U . . .
C66 C 0.1276(2) 0.4439(4) 0.40827(16) 0.0324(10) Uani 1 1 d . . . . .
C67 C 0.0851(3) 0.2653(4) 0.50218(18) 0.0477(12) Uani 1 1 d . . . . .
H67A H 0.058392 0.320970 0.513446 0.072 Uiso 1 1 calc R U . . .
H67B H 0.116826 0.223275 0.529774 0.072 Uiso 1 1 calc R U . . .
H67C H 0.054057 0.209644 0.480040 0.072 Uiso 1 1 calc R U . . .
C68 C 0.0905(2) 0.5043(4) 0.36151(17) 0.0403(11) Uani 1 1 d . . . . .
H68A H 0.059864 0.448947 0.338959 0.060 Uiso 1 1 calc R U . . .
H68B H 0.123869 0.534344 0.347909 0.060 Uiso 1 1 calc R U . . .
H68C H 0.063612 0.569084 0.367134 0.060 Uiso 1 1 calc R U . . .
C71 C -0.1599(2) 0.1702(3) 0.33653(14) 0.0232(8) Uani 1 1 d . . . . .
C72 C -0.1667(2) 0.0735(4) 0.36318(16) 0.0291(9) Uani 1 1 d . . . . .
C73 C -0.2132(2) -0.0120(4) 0.34076(18) 0.0387(11) Uani 1 1 d . . . . .
H73A H -0.218603 -0.077143 0.358877 0.046 Uiso 1 1 calc R U . . .
C74 C -0.2521(2) -0.0050(4) 0.2926(2) 0.0455(13) Uani 1 1 d . . . . .
H74A H -0.284490 -0.064205 0.277753 0.055 Uiso 1 1 calc R U . . .
C75 C -0.2437(2) 0.0880(4) 0.26613(17) 0.0394(11) Uani 1 1 d . . . . .
H75A H -0.269905 0.091590 0.232743 0.047 Uiso 1 1 calc R U . . .
C76 C -0.1977(2) 0.1773(4) 0.28701(15) 0.0290(9) Uani 1 1 d . . . . .
C77 C -0.1237(2) 0.0637(4) 0.41584(16) 0.0413(11) Uani 1 1 d . . . . .
H77A H -0.136019 -0.007627 0.429061 0.062 Uiso 1 1 calc R U . . .
H77B H -0.132055 0.131395 0.433131 0.062 Uiso 1 1 calc R U . . .
H77C H -0.075084 0.060904 0.419530 0.062 Uiso 1 1 calc R U . . .
C78 C -0.1902(3) 0.2801(5) 0.25812(16) 0.0464(12) Uani 1 1 d . . . . .
H78A H -0.202697 0.351364 0.271269 0.070 Uiso 1 1 calc R U . . .
H78B H -0.220354 0.270451 0.224573 0.070 Uiso 1 1 calc R U . . .
H78C H -0.142512 0.285789 0.259619 0.070 Uiso 1 1 calc R U . . .
C81 C 0.1464(2) -0.0610(4) 0.39282(16) 0.0331(10) Uani 1 1 d . . . . .
C82 C 0.1525(3) 0.0163(4) 0.42994(18) 0.0523(13) Uani 1 1 d . . . . .
H82A H 0.165888 0.094685 0.428087 0.063 Uiso 1 1 calc R U . . .
C83 C 0.1385(3) -0.0230(5) 0.47030(19) 0.0630(16) Uani 1 1 d . . . . .
H83A H 0.145674 0.028500 0.496688 0.076 Uiso 1 1 calc R U . . .
C84 C 0.1153(3) -0.1305(5) 0.47279(19) 0.0607(15) Uani 1 1 d . . . . .
H84A H 0.102047 -0.152704 0.499115 0.073 Uiso 1 1 calc R U . . .
C85 C 0.1109(3) -0.2102(5) 0.43596(18) 0.0681(15) Uani 1 1 d . . . . .
H85A H 0.097506 -0.288474 0.438079 0.082 Uiso 1 1 calc R U . . .
C86 C 0.1264(3) -0.1733(4) 0.39643(17) 0.0529(12) Uani 1 1 d . . . . .
H86A H 0.123061 -0.227020 0.371340 0.064 Uiso 1 1 calc R U . . .
C90 C 0.0392(2) 0.1717(3) 0.34096(15) 0.0251(9) Uani 1 1 d . . . . .
C91 C 0.1350(2) 0.0672(4) 0.32126(15) 0.0260(9) Uani 1 1 d . . . . .
C92 C 0.1647(2) -0.0272(4) 0.35074(16) 0.0307(10) Uani 1 1 d . . . . .
C93 C 0.2132(2) -0.0918(4) 0.33911(18) 0.0403(11) Uani 1 1 d . . . . .
H93A H 0.235083 -0.155666 0.358865 0.048 Uiso 1 1 calc R U . . .
C94 C 0.2300(2) -0.0647(4) 0.29954(19) 0.0448(13) Uani 1 1 d . . . . .
H94A H 0.261730 -0.111996 0.291343 0.054 Uiso 1 1 calc R U . . .
C95 C 0.2012(2) 0.0307(4) 0.27171(17) 0.0398(11) Uani 1 1 d . . . . .
H95A H 0.214607 0.049959 0.245134 0.048 Uiso 1 1 calc R U . . .
C96 C 0.1527(2) 0.0996(4) 0.28180(15) 0.0292(9) Uani 1 1 d . . . . .
C101 C 0.1248(2) 0.2030(4) 0.25182(16) 0.0357(11) Uani 1 1 d . . . . .
C102 C 0.1049(2) 0.1964(6) 0.20166(18) 0.0562(15) Uani 1 1 d . . . . .
H10Z H 0.106869 0.123958 0.186673 0.067 Uiso 1 1 calc R U . . .
C103 C 0.0823(3) 0.2958(7) 0.17374(19) 0.069(2) Uani 1 1 d . . . . .
H10Y H 0.068178 0.289676 0.139723 0.083 Uiso 1 1 calc R U . . .
C104 C 0.0797(3) 0.4025(6) 0.1940(2) 0.0656(18) Uani 1 1 d . . . . .
H10X H 0.064806 0.469779 0.174516 0.079 Uiso 1 1 calc R U . . .
C105 C 0.0991(2) 0.4096(5) 0.2431(2) 0.0507(14) Uani 1 1 d . . . . .
H10D H 0.097866 0.482673 0.257841 0.061 Uiso 1 1 calc R U . . .
C106 C 0.1207(2) 0.3113(4) 0.27154(17) 0.0375(11) Uani 1 1 d . . . . .
H10E H 0.132876 0.318068 0.305417 0.045 Uiso 1 1 calc R U . . .
C6A C 0.5729(2) 1.0895(4) 0.06005(17) 0.0424(11) Uani 1 1 d . . . . .
H6A1 H 0.620282 1.117145 0.069211 0.064 Uiso 1 1 calc R U . . .
H6A2 H 0.544466 1.150646 0.066558 0.064 Uiso 1 1 calc R U . . .
H6A3 H 0.555353 1.070539 0.025677 0.064 Uiso 1 1 calc R U . . .
C7A C 0.5708(2) 0.9816(3) 0.08899(15) 0.0290(9) Uani 1 1 d . . . . .
C8A C 0.5149(2) 0.9720(3) 0.10502(14) 0.0267(9) Uani 1 1 d . . . . .
H8AA H 0.485681 1.038056 0.099331 0.032 Uiso 1 1 calc R U . . .
C9A C 0.4966(2) 0.8788(3) 0.12810(14) 0.0247(9) Uani 1 1 d . . . . .
C10A C 0.4262(2) 0.8842(4) 0.13188(16) 0.0332(10) Uani 1 1 d . . . . .
H10F H 0.398731 0.818189 0.114578 0.050 Uiso 1 1 calc R U . . .
H10G H 0.403749 0.957256 0.117717 0.050 Uiso 1 1 calc R U . . .
H10H H 0.430477 0.880783 0.165813 0.050 Uiso 1 1 calc R U . . .
C161 C 0.6656(2) 0.9080(4) 0.07176(15) 0.0287(9) Uani 1 1 d . . . . .
C162 C 0.7323(2) 0.9496(4) 0.09537(17) 0.0342(11) Uani 1 1 d . . . . .
C163 C 0.7778(3) 0.9476(5) 0.07051(19) 0.0483(13) Uani 1 1 d . . . . .
H16A H 0.823337 0.974266 0.086176 0.058 Uiso 1 1 calc R U . . .
C164 C 0.7588(3) 0.9084(5) 0.0242(2) 0.0542(14) Uani 1 1 d . . . . .
H16B H 0.790743 0.908899 0.007853 0.065 Uiso 1 1 calc R U . . .
C165 C 0.6928(3) 0.8680(4) 0.00127(17) 0.0478(12) Uani 1 1 d . . . . .
H16C H 0.679715 0.840568 -0.030902 0.057 Uiso 1 1 calc R U . . .
C166 C 0.6457(2) 0.8670(4) 0.02444(15) 0.0363(10) Uani 1 1 d . . . . .
C167 C 0.7527(3) 0.9952(5) 0.14566(17) 0.0472(13) Uani 1 1 d . . . . .
H16D H 0.727730 1.067555 0.145728 0.071 Uiso 1 1 calc R U . . .
H16E H 0.802059 1.010622 0.158105 0.071 Uiso 1 1 calc R U . . .
H16F H 0.741557 0.937311 0.166078 0.071 Uiso 1 1 calc R U . . .
C168 C 0.5736(2) 0.8221(4) -0.00034(15) 0.0461(11) Uani 1 1 d . . . . .
H16G H 0.568824 0.793258 -0.032432 0.069 Uiso 1 1 calc R U . . .
H16H H 0.540819 0.885467 -0.003296 0.069 Uiso 1 1 calc R U . . .
H16I H 0.564459 0.758665 0.018663 0.069 Uiso 1 1 calc R U . . .
C171 C 0.5097(2) 0.6944(3) 0.16592(15) 0.0252(9) Uani 1 1 d . . . . .
C172 C 0.4771(2) 0.6003(4) 0.13714(16) 0.0303(10) Uani 1 1 d . . . . .
C173 C 0.4509(2) 0.5113(4) 0.15709(18) 0.0388(11) Uani 1 1 d . . . . .
H17A H 0.428733 0.447042 0.137701 0.047 Uiso 1 1 calc R U . . .
C174 C 0.4565(2) 0.5150(4) 0.20439(19) 0.0443(13) Uani 1 1 d . . . . .
H17B H 0.437758 0.453884 0.217554 0.053 Uiso 1 1 calc R U . . .
C175 C 0.4895(2) 0.6079(4) 0.23320(17) 0.0385(12) Uani 1 1 d . . . . .
H17C H 0.493485 0.609713 0.266082 0.046 Uiso 1 1 calc R U . . .
C176 C 0.5167(2) 0.6982(4) 0.21438(15) 0.0305(10) Uani 1 1 d . . . . .
C177 C 0.4712(3) 0.5966(4) 0.08480(16) 0.0437(12) Uani 1 1 d . . . . .
H17D H 0.449881 0.668726 0.068800 0.066 Uiso 1 1 calc R U . . .
H17E H 0.443006 0.529881 0.068936 0.066 Uiso 1 1 calc R U . . .
H17F H 0.517019 0.588907 0.082805 0.066 Uiso 1 1 calc R U . . .
C178 C 0.5529(2) 0.7983(4) 0.24605(15) 0.0418(12) Uani 1 1 d . . . . .
H17G H 0.602339 0.792433 0.252696 0.063 Uiso 1 1 calc R U . . .
H17H H 0.544146 0.795473 0.276386 0.063 Uiso 1 1 calc R U . . .
H17I H 0.535820 0.872111 0.229620 0.063 Uiso 1 1 calc R U . . .
C181 C 0.8775(2) 0.6402(4) 0.25464(16) 0.0282(9) Uani 1 1 d . . . . .
C182 C 0.9053(2) 0.6066(4) 0.30211(16) 0.0353(11) Uani 1 1 d . . . . .
H18A H 0.912857 0.526313 0.309894 0.042 Uiso 1 1 calc R U . . .
C183 C 0.9225(2) 0.6886(4) 0.33857(18) 0.0418(11) Uani 1 1 d . . . . .
H18B H 0.942540 0.664506 0.371146 0.050 Uiso 1 1 calc R U . . .
C184 C 0.9102(2) 0.8072(4) 0.32752(18) 0.0442(12) Uani 1 1 d . . . . .
H18C H 0.922159 0.863911 0.352414 0.053 Uiso 1 1 calc R U . . .
C185 C 0.8807(2) 0.8404(4) 0.28018(19) 0.0443(12) Uani 1 1 d . . . . .
H18D H 0.871145 0.920375 0.272526 0.053 Uiso 1 1 calc R U . . .
C186 C 0.8646(2) 0.7589(4) 0.24359(17) 0.0337(10) Uani 1 1 d . . . . .
H18E H 0.844930 0.783189 0.211013 0.040 Uiso 1 1 calc R U . . .
C190 C 0.7009(2) 0.6753(4) 0.15973(14) 0.0265(9) Uani 1 1 d . . . . .
C191 C 0.8067(2) 0.5454(3) 0.17468(16) 0.0279(9) Uani 1 1 d . . . . .
C192 C 0.8653(2) 0.5523(4) 0.21583(16) 0.0284(9) Uani 1 1 d . . . . .
C193 C 0.9167(2) 0.4704(4) 0.21905(17) 0.0328(10) Uani 1 1 d . . . . .
H19A H 0.957799 0.471835 0.246337 0.039 Uiso 1 1 calc R U . . .
C194 C 0.9096(2) 0.3881(4) 0.18398(17) 0.0387(11) Uani 1 1 d . . . . .
H19B H 0.945356 0.333685 0.187378 0.046 Uiso 1 1 calc R U . . .
C195 C 0.8506(2) 0.3844(4) 0.14377(17) 0.0363(11) Uani 1 1 d . . . . .
H19C H 0.845773 0.326787 0.119831 0.044 Uiso 1 1 calc R U . . .
C196 C 0.7979(2) 0.4651(4) 0.13806(15) 0.0290(10) Uani 1 1 d . . . . .
C201 C 0.7360(2) 0.4609(4) 0.09380(16) 0.0308(10) Uani 1 1 d . . . . .
C202 C 0.7185(3) 0.5580(4) 0.06325(18) 0.0474(12) Uani 1 1 d . . . . .
H20A H 0.745053 0.627136 0.071504 0.057 Uiso 1 1 calc R U . . .
C203 C 0.6624(3) 0.5528(5) 0.02110(19) 0.0555(14) Uani 1 1 d . . . . .
H20B H 0.651408 0.617841 -0.000051 0.067 Uiso 1 1 calc R U . . .
C204 C 0.6222(3) 0.4540(5) 0.00950(17) 0.0465(13) Uani 1 1 d . . . . .
H20C H 0.583109 0.451322 -0.019133 0.056 Uiso 1 1 calc R U . . .
C205 C 0.6392(3) 0.3610(5) 0.03927(18) 0.0582(15) Uani 1 1 d . . . . .
H20D H 0.611859 0.292607 0.031248 0.070 Uiso 1 1 calc R U . . .
C206 C 0.6963(3) 0.3642(5) 0.08175(18) 0.0489(12) Uani 1 1 d . . . . .
H20E H 0.707396 0.298043 0.102293 0.059 Uiso 1 1 calc R U . . .
C1A C 0.5120(2) 0.0213(4) 0.45302(17) 0.0440(12) Uani 1 1 d . . . . .
H1A1 H 0.544233 -0.020503 0.441439 0.066 Uiso 1 1 calc R U . . .
H1A2 H 0.476336 -0.032385 0.454660 0.066 Uiso 1 1 calc R U . . .
H1A3 H 0.536623 0.053064 0.485108 0.066 Uiso 1 1 calc R U . . .
C2A C 0.4791(2) 0.1206(4) 0.41855(15) 0.0300(9) Uani 1 1 d . . . . .
C3A C 0.4082(2) 0.1318(4) 0.40384(14) 0.0288(9) Uani 1 1 d . . . . .
H3AA H 0.384746 0.068925 0.412076 0.035 Uiso 1 1 calc R U . . .
C4A C 0.3667(2) 0.2236(4) 0.37850(14) 0.0251(9) Uani 1 1 d . . . . .
C5A C 0.2923(2) 0.2197(4) 0.37485(16) 0.0313(10) Uani 1 1 d . . . . .
H5A1 H 0.286247 0.267798 0.400333 0.047 Uiso 1 1 calc R U . . .
H5A2 H 0.279409 0.139045 0.378460 0.047 Uiso 1 1 calc R U . . .
H5A3 H 0.263264 0.249594 0.343395 0.047 Uiso 1 1 calc R U . . .
C111 C 0.5928(2) 0.1809(4) 0.42685(15) 0.0289(9) Uani 1 1 d . . . . .
C112 C 0.6262(2) 0.2395(4) 0.46965(17) 0.0384(11) Uani 1 1 d . . . . .
C113 C 0.6972(2) 0.2293(5) 0.48935(18) 0.0472(12) Uani 1 1 d . . . . .
H11A H 0.721373 0.268266 0.518642 0.057 Uiso 1 1 calc R U . . .
C114 C 0.7335(2) 0.1633(5) 0.46711(19) 0.0476(13) Uani 1 1 d . . . . .
H11B H 0.781889 0.155799 0.481262 0.057 Uiso 1 1 calc R U . . .
C115 C 0.6983(2) 0.1092(4) 0.42431(18) 0.0418(11) Uani 1 1 d . . . . .
H11C H 0.723128 0.065179 0.408784 0.050 Uiso 1 1 calc R U . . .
C116 C 0.6278(2) 0.1167(4) 0.40307(16) 0.0334(10) Uani 1 1 d . . . . .
C117 C 0.5875(3) 0.3110(5) 0.49394(19) 0.0586(15) Uani 1 1 d . . . . .
H11D H 0.566981 0.378532 0.473831 0.088 Uiso 1 1 calc R U . . .
H11E H 0.618951 0.337816 0.525237 0.088 Uiso 1 1 calc R U . . .
H11F H 0.551259 0.263460 0.498608 0.088 Uiso 1 1 calc R U . . .
C118 C 0.5917(3) 0.0569(5) 0.35646(18) 0.0509(13) Uani 1 1 d . . . . .
H11G H 0.564857 -0.008413 0.361809 0.076 Uiso 1 1 calc R U . . .
H11H H 0.625395 0.027578 0.343065 0.076 Uiso 1 1 calc R U . . .
H11I H 0.560959 0.112111 0.333863 0.076 Uiso 1 1 calc R U . . .
C121 C 0.3425(2) 0.4064(4) 0.33912(15) 0.0264(9) Uani 1 1 d . . . . .
C122 C 0.3039(2) 0.4085(4) 0.28991(15) 0.0322(10) Uani 1 1 d . . . . .
C123 C 0.2586(2) 0.5004(5) 0.27206(18) 0.0438(13) Uani 1 1 d . . . . .
H12A H 0.232245 0.503083 0.238687 0.053 Uiso 1 1 calc R U . . .
C124 C 0.2510(3) 0.5881(4) 0.3018(2) 0.0474(13) Uani 1 1 d . . . . .
H12B H 0.219235 0.649488 0.289113 0.057 Uiso 1 1 calc R U . . .
C125 C 0.2902(2) 0.5854(4) 0.3502(2) 0.0434(12) Uani 1 1 d . . . . .
H12C H 0.285450 0.645990 0.370646 0.052 Uiso 1 1 calc R U . . .
C126 C 0.3365(2) 0.4957(4) 0.36953(17) 0.0318(10) Uani 1 1 d . . . . .
C127 C 0.3108(3) 0.3129(5) 0.25786(16) 0.0492(13) Uani 1 1 d . . . . .
H12D H 0.358712 0.306950 0.259977 0.074 Uiso 1 1 calc R U . . .
H12E H 0.281796 0.329815 0.224575 0.074 Uiso 1 1 calc R U . . .
H12F H 0.296443 0.239063 0.267967 0.074 Uiso 1 1 calc R U . . .
C128 C 0.3799(2) 0.4953(4) 0.42210(17) 0.0458(12) Uani 1 1 d . . . . .
H12G H 0.369136 0.426187 0.437513 0.069 Uiso 1 1 calc R U . . .
H12H H 0.370448 0.565580 0.437438 0.069 Uiso 1 1 calc R U . . .
H12I H 0.428460 0.493786 0.425573 0.069 Uiso 1 1 calc R U . . .
C131 C 0.6395(2) 0.6314(3) 0.40055(15) 0.0293(9) Uani 1 1 d . . . . .
C132 C 0.5774(3) 0.6862(5) 0.39329(18) 0.0634(15) Uani 1 1 d . . . . .
H13A H 0.549733 0.709894 0.361788 0.076 Uiso 1 1 calc R U . . .
C133 C 0.5550(3) 0.7070(5) 0.43162(19) 0.0706(16) Uani 1 1 d . . . . .
H13B H 0.511969 0.743413 0.426123 0.085 Uiso 1 1 calc R U . . .
C134 C 0.5950(3) 0.6750(5) 0.47712(18) 0.0569(14) Uani 1 1 d . . . . .
H13C H 0.581667 0.693773 0.503755 0.068 Uiso 1 1 calc R U . . .
C135 C 0.6530(3) 0.6171(7) 0.4837(2) 0.079(2) Uani 1 1 d . . . . .
H13D H 0.679006 0.588725 0.514791 0.095 Uiso 1 1 calc R U . . .
C136 C 0.6759(3) 0.5978(6) 0.44576(19) 0.0676(17) Uani 1 1 d . . . . .
H13E H 0.718527 0.559574 0.451859 0.081 Uiso 1 1 calc R U . . .
C140 C 0.5400(2) 0.4095(4) 0.34084(15) 0.0279(9) Uani 1 1 d . . . . .
C141 C 0.6356(2) 0.5221(3) 0.32565(15) 0.0249(9) Uani 1 1 d . . . . .
C142 C 0.6640(2) 0.6102(3) 0.35980(15) 0.0266(9) Uani 1 1 d . . . . .
C143 C 0.7158(2) 0.6780(4) 0.35388(17) 0.0370(10) Uani 1 1 d . . . . .
H14A H 0.736163 0.737923 0.376428 0.044 Uiso 1 1 calc R U . . .
C144 C 0.7382(2) 0.6597(4) 0.31588(18) 0.0395(11) Uani 1 1 d . . . . .
H14B H 0.773336 0.707473 0.312205 0.047 Uiso 1 1 calc R U . . .
C145 C 0.7096(2) 0.5722(4) 0.28324(16) 0.0333(10) Uani 1 1 d . . . . .
H14C H 0.725314 0.560918 0.257107 0.040 Uiso 1 1 calc R U . . .
C146 C 0.6582(2) 0.4996(4) 0.28743(15) 0.0276(9) Uani 1 1 d . . . . .
C151 C 0.6314(2) 0.4030(4) 0.25261(16) 0.0307(10) Uani 1 1 d . . . . .
C152 C 0.6226(2) 0.2908(4) 0.26793(16) 0.0336(10) Uani 1 1 d . . . . .
H15A H 0.631684 0.275476 0.301056 0.040 Uiso 1 1 calc R U . . .
C153 C 0.6004(2) 0.2022(4) 0.23414(19) 0.0450(12) Uani 1 1 d . . . . .
H15B H 0.593310 0.126106 0.244143 0.054 Uiso 1 1 calc R U . . .
C154 C 0.5885(2) 0.2239(5) 0.18605(19) 0.0536(15) Uani 1 1 d . . . . .
H15C H 0.573679 0.162563 0.163229 0.064 Uiso 1 1 calc R U . . .
C155 C 0.5980(2) 0.3340(5) 0.17115(17) 0.0491(13) Uani 1 1 d . . . . .
H15D H 0.590490 0.348332 0.138163 0.059 Uiso 1 1 calc R U . . .
C156 C 0.6182(2) 0.4229(4) 0.20378(16) 0.0398(11) Uani 1 1 d . . . . .
H15E H 0.623337 0.499171 0.193072 0.048 Uiso 1 1 calc R U . . .
C1 C 1.0718(3) 0.5173(5) 0.0505(2) 0.0525(14) Uani 1 1 d . . . . .
H1A H 1.068660 0.546694 0.018793 0.079 Uiso 1 1 calc R U . . .
H1B H 1.033178 0.465080 0.047055 0.079 Uiso 1 1 calc R U . . .
H1C H 1.114932 0.474561 0.064865 0.079 Uiso 1 1 calc R U . . .
C2 C 1.0699(2) 0.6188(4) 0.08274(15) 0.0342(10) Uani 1 1 d . . . . .
C3 C 1.0145(2) 0.6222(4) 0.09885(16) 0.0346(10) Uani 1 1 d . . . . .
H3A H 0.985860 0.555262 0.091942 0.042 Uiso 1 1 calc R U . . .
C4 C 0.9955(2) 0.7118(4) 0.12397(15) 0.0291(10) Uani 1 1 d . . . . .
C5 C 0.9257(2) 0.7005(4) 0.12879(16) 0.0336(10) Uani 1 1 d . . . . .
H5A H 0.928883 0.723419 0.161331 0.050 Uiso 1 1 calc R U . . .
H5B H 0.910107 0.619539 0.122933 0.050 Uiso 1 1 calc R U . . .
H5C H 0.892915 0.751337 0.105242 0.050 Uiso 1 1 calc R U . . .
C11 C 1.1703(2) 0.6932(4) 0.07199(16) 0.0328(10) Uani 1 1 d . . . . .
C12 C 1.1588(3) 0.7497(5) 0.02815(17) 0.0483(13) Uani 1 1 d . . . . .
C13 C 1.2109(3) 0.7491(5) 0.0091(2) 0.0642(16) Uani 1 1 d . . . . .
H13F H 1.204011 0.787577 -0.020534 0.077 Uiso 1 1 calc R U . . .
C14 C 1.2721(3) 0.6941(5) 0.0322(2) 0.0575(15) Uani 1 1 d . . . . .
H14D H 1.306837 0.693540 0.018336 0.069 Uiso 1 1 calc R U . . .
C15 C 1.2829(2) 0.6401(5) 0.07536(19) 0.0471(13) Uani 1 1 d . . . . .
H15F H 1.325435 0.602305 0.091296 0.057 Uiso 1 1 calc R U . . .
C16 C 1.2331(2) 0.6397(4) 0.09607(16) 0.0361(11) Uani 1 1 d . . . . .
C17 C 1.0914(3) 0.8109(6) 0.0030(2) 0.081(2) Uani 1 1 d . . . . .
H17J H 1.053498 0.756404 -0.001146 0.122 Uiso 1 1 calc R U . . .
H17K H 1.089978 0.838372 -0.028622 0.122 Uiso 1 1 calc R U . . .
H17L H 1.086944 0.877402 0.022370 0.122 Uiso 1 1 calc R U . . .
C18 C 1.2450(3) 0.5805(5) 0.14387(19) 0.0555(15) Uani 1 1 d . . . . .
H18F H 1.292894 0.555568 0.157738 0.083 Uiso 1 1 calc R U . . .
H18G H 1.214894 0.512486 0.139004 0.083 Uiso 1 1 calc R U . . .
H18H H 1.234826 0.635255 0.165841 0.083 Uiso 1 1 calc R U . . .
C21 C 1.0072(2) 0.8911(4) 0.16480(15) 0.0298(10) Uani 1 1 d . . . . .
C22 C 1.0169(2) 0.8822(4) 0.21393(16) 0.0362(11) Uani 1 1 d . . . . .
C23 C 0.9903(2) 0.9695(5) 0.23473(18) 0.0440(13) Uani 1 1 d . . . . .
H23A H 0.996441 0.964302 0.267932 0.053 Uiso 1 1 calc R U . . .
C24 C 0.9556(2) 1.0626(5) 0.2088(2) 0.0491(14) Uani 1 1 d . . . . .
H24A H 0.937116 1.120385 0.223665 0.059 Uiso 1 1 calc R U . . .
C25 C 0.9475(2) 1.0721(4) 0.1605(2) 0.0466(13) Uani 1 1 d . . . . .
H25A H 0.924068 1.137560 0.142673 0.056 Uiso 1 1 calc R U . . .
C26 C 0.9731(2) 0.9874(4) 0.13752(18) 0.0356(11) Uani 1 1 d . . . . .
C27 C 1.0539(2) 0.7787(5) 0.24274(16) 0.0498(13) Uani 1 1 d . . . . .
H27A H 1.064115 0.793725 0.277068 0.075 Uiso 1 1 calc R U . . .
H27B H 1.096710 0.765831 0.236777 0.075 Uiso 1 1 calc R U . . .
H27C H 1.024791 0.709424 0.233106 0.075 Uiso 1 1 calc R U . . .
C28 C 0.9652(3) 0.9986(4) 0.08576(17) 0.0446(12) Uani 1 1 d . . . . .
H28A H 0.937569 1.067617 0.072090 0.067 Uiso 1 1 calc R U . . .
H28B H 0.942322 0.929035 0.068270 0.067 Uiso 1 1 calc R U . . .
H28C H 1.010469 1.006420 0.082917 0.067 Uiso 1 1 calc R U . . .
C31 C 1.2337(2) 1.1460(4) 0.09393(15) 0.0338(10) Uani 1 1 d D U . . .
C32 C 1.2295(5) 1.1212(14) 0.0485(3) 0.059(3) Uani 0.630(18) 1 d D U P A 1
H32A H 1.269128 1.093622 0.042972 0.071 Uiso 0.630(18) 1 calc R U P A 1
C33 C 1.1693(6) 1.1348(16) 0.0100(3) 0.067(4) Uani 0.630(18) 1 d D U P A 1
H33A H 1.167192 1.113362 -0.021423 0.081 Uiso 0.630(18) 1 calc R U P A 1
C34 C 1.1121(7) 1.1795(16) 0.0169(4) 0.050(3) Uani 0.630(18) 1 d D U P A 1
H34A H 1.071405 1.193047 -0.009842 0.060 Uiso 0.630(18) 1 calc R U P A 1
C35 C 1.1140(5) 1.2040(9) 0.0617(3) 0.047(2) Uani 0.630(18) 1 d D U P A 1
H35A H 1.073893 1.231195 0.066661 0.056 Uiso 0.630(18) 1 calc R U P A 1
C36 C 1.1740(4) 1.1898(10) 0.1007(3) 0.039(2) Uani 0.630(18) 1 d D U P A 1
H36A H 1.175283 1.209460 0.132056 0.047 Uiso 0.630(18) 1 calc R U P A 1
C32A C 1.2231(9) 1.0588(18) 0.0583(6) 0.057(5) Uani 0.370(18) 1 d D U P A 2
H32B H 1.254474 0.995843 0.063546 0.068 Uiso 0.370(18) 1 calc R U P A 2
C33A C 1.1670(10) 1.064(2) 0.0155(6) 0.064(6) Uani 0.370(18) 1 d D U P A 2
H33B H 1.160354 1.007245 -0.008865 0.077 Uiso 0.370(18) 1 calc R U P A 2
C34A C 1.1222(14) 1.154(2) 0.0094(9) 0.055(6) Uani 0.370(18) 1 d D U P A 2
H34B H 1.083127 1.159261 -0.019174 0.066 Uiso 0.370(18) 1 calc R U P A 2
C35A C 1.1333(11) 1.2341(18) 0.0442(8) 0.069(7) Uani 0.370(18) 1 d D U P A 2
H35B H 1.101070 1.295429 0.040039 0.083 Uiso 0.370(18) 1 calc R U P A 2
C36A C 1.1902(10) 1.2302(15) 0.0858(7) 0.058(6) Uani 0.370(18) 1 d D U P A 2
H36B H 1.197501 1.290884 0.108806 0.070 Uiso 0.370(18) 1 calc R U P A 2
C40 C 1.1972(2) 0.9236(4) 0.15630(15) 0.0296(9) Uani 1 1 d . . . B 1
C41 C 1.3037(2) 1.0495(4) 0.17167(15) 0.0257(9) Uani 1 1 d . . . C 1
C42 C 1.2979(2) 1.1351(4) 0.13668(15) 0.0281(9) Uani 1 1 d . . . C 1
C43 C 1.3531(2) 1.2075(4) 0.14264(16) 0.0353(10) Uani 1 1 d . . . C 1
H43A H 1.350204 1.265183 0.119053 0.042 Uiso 1 1 calc R U . C 1
C44 C 1.4127(2) 1.1976(4) 0.18242(17) 0.0354(10) Uani 1 1 d . . . C 1
H44A H 1.449837 1.249483 0.186400 0.042 Uiso 1 1 calc R U . C 1
C45 C 1.4179(2) 1.1117(4) 0.21632(16) 0.0327(10) Uani 1 1 d . . . C 1
H45A H 1.459230 1.104621 0.243199 0.039 Uiso 1 1 calc R U . C 1
C46 C 1.3642(2) 1.0358(3) 0.21192(15) 0.0255(9) Uani 1 1 d . . . C 1
C51 C 1.3730(2) 0.9419(4) 0.24810(15) 0.0271(9) Uani 1 1 d . . . C 1
C52 C 1.3570(2) 0.8263(4) 0.23418(17) 0.0336(10) Uani 1 1 d . . . C 1
H52A H 1.336514 0.807259 0.201049 0.040 Uiso 1 1 calc R U . C 1
C53 C 1.3707(2) 0.7393(4) 0.26855(19) 0.0417(11) Uani 1 1 d . . . C 1
H53A H 1.360550 0.660449 0.258934 0.050 Uiso 1 1 calc R U . C 1
C54 C 1.3988(2) 0.7663(4) 0.3160(2) 0.0480(13) Uani 1 1 d . . . C 1
H54A H 1.407644 0.706182 0.339415 0.058 Uiso 1 1 calc R U . C 1
C55 C 1.4143(2) 0.8788(5) 0.33044(17) 0.0434(12) Uani 1 1 d . . . C 1
H55A H 1.434099 0.896315 0.363760 0.052 Uiso 1 1 calc R U . C 1
C56 C 1.4014(2) 0.9676(4) 0.29692(17) 0.0351(10) Uani 1 1 d . . . C 1
H56A H 1.411962 1.045900 0.307204 0.042 Uiso 1 1 calc R U . C 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
Cu4 C190 1.818(4) . ?
Cu4 N11 1.934(3) . ?
Cu4 N10 1.962(3) . ?
Cu3 C140 1.825(4) . ?
Cu3 N8 1.926(3) . ?
Cu3 N7 1.954(3) . ?
Cu1 C40 1.814(4) . ?
Cu1 N2 1.925(3) . ?
Cu1 N1 1.943(4) . ?
Cu2 C90 1.815(4) . ?
Cu2 N5 1.923(3) . ?
Cu2 N4 1.959(3) . ?
N10 C7A 1.319(5) . ?
N10 C161 1.418(5) . ?
N11 C9A 1.331(5) . ?
N11 C171 1.430(5) . ?
N12 C190 1.161(5) . ?
N12 C191 1.415(5) . ?
N4 C7 1.318(5) . ?
N4 C61 1.417(5) . ?
N5 C9 1.337(5) . ?
N5 C71 1.431(5) . ?
N6 C90 1.158(5) . ?
N6 C91 1.410(5) . ?
N7 C2A 1.330(5) . ?
N7 C111 1.447(5) . ?
N8 C4A 1.327(5) . ?
N8 C121 1.429(5) . ?
N9 C140 1.156(5) . ?
N9 C141 1.393(5) . ?
N1 C2 1.324(5) . ?
N1 C11 1.436(5) . ?
N2 C4 1.327(5) . ?
N2 C21 1.428(5) . ?
N3 C40 1.165(5) . ?
N3 C41 1.391(5) . ?
C6 C7 1.506(6) . ?
C7 C8 1.407(6) . ?
C8 C9 1.403(6) . ?
C9 C10 1.515(5) . ?
C61 C62 1.399(6) . ?
C61 C66 1.410(6) . ?
C62 C63 1.398(6) . ?
C62 C67 1.500(6) . ?
C63 C64 1.367(7) . ?
C64 C65 1.367(7) . ?
C65 C66 1.405(6) . ?
C66 C68 1.501(6) . ?
C71 C72 1.398(6) . ?
C71 C76 1.406(6) . ?
C72 C73 1.377(6) . ?
C72 C77 1.509(6) . ?
C73 C74 1.377(7) . ?
C74 C75 1.373(7) . ?
C75 C76 1.392(6) . ?
C76 C78 1.499(6) . ?
C81 C86 1.371(6) . ?
C81 C82 1.385(6) . ?
C81 C92 1.478(6) . ?
C82 C83 1.402(7) . ?
C83 C84 1.337(8) . ?
C84 C85 1.403(8) . ?
C85 C86 1.387(7) . ?
C91 C92 1.393(6) . ?
C91 C96 1.395(6) . ?
C92 C93 1.392(6) . ?
C93 C94 1.373(7) . ?
C94 C95 1.376(7) . ?
C95 C96 1.396(6) . ?
C96 C101 1.475(6) . ?
C101 C106 1.389(7) . ?
C101 C102 1.400(7) . ?
C102 C103 1.392(9) . ?
C103 C104 1.375(9) . ?
C104 C105 1.371(8) . ?
C105 C106 1.386(7) . ?
C6A C7A 1.517(6) . ?
C7A C8A 1.407(6) . ?
C8A C9A 1.393(6) . ?
C9A C10A 1.511(5) . ?
C161 C166 1.399(6) . ?
C161 C162 1.402(6) . ?
C162 C163 1.390(7) . ?
C162 C167 1.496(6) . ?
C163 C164 1.367(7) . ?
C164 C165 1.383(7) . ?
C165 C166 1.382(6) . ?
C166 C168 1.513(6) . ?
C171 C176 1.394(6) . ?
C171 C172 1.397(6) . ?
C172 C173 1.385(6) . ?
C172 C177 1.515(6) . ?
C173 C174 1.368(7) . ?
C174 C175 1.389(7) . ?
C175 C176 1.389(6) . ?
C176 C178 1.509(6) . ?
C181 C182 1.377(6) . ?
C181 C186 1.406(6) . ?
C181 C192 1.484(6) . ?
C182 C183 1.383(6) . ?
C183 C184 1.403(7) . ?
C184 C185 1.375(7) . ?
C185 C186 1.382(7) . ?
C191 C196 1.388(6) . ?
C191 C192 1.394(6) . ?
C192 C193 1.404(6) . ?
C193 C194 1.374(6) . ?
C194 C195 1.382(6) . ?
C195 C196 1.400(6) . ?
C196 C201 1.484(6) . ?
C201 C206 1.356(6) . ?
C201 C202 1.401(6) . ?
C202 C203 1.382(7) . ?
C203 C204 1.380(7) . ?
C204 C205 1.351(7) . ?
C205 C206 1.399(7) . ?
C1A C2A 1.524(6) . ?
C2A C3A 1.393(6) . ?
C3A C4A 1.402(6) . ?
C4A C5A 1.514(5) . ?
C111 C112 1.390(6) . ?
C111 C116 1.391(6) . ?
C112 C113 1.392(6) . ?
C112 C117 1.500(7) . ?
C113 C114 1.389(7) . ?
C114 C115 1.373(7) . ?
C115 C116 1.383(6) . ?
C116 C118 1.491(6) . ?
C121 C122 1.399(6) . ?
C121 C126 1.399(6) . ?
C122 C123 1.391(7) . ?
C122 C127 1.492(7) . ?
C123 C124 1.384(7) . ?
C124 C125 1.381(7) . ?
C125 C126 1.390(6) . ?
C126 C128 1.505(6) . ?
C131 C136 1.346(6) . ?
C131 C132 1.386(6) . ?
C131 C142 1.488(6) . ?
C132 C133 1.392(6) . ?
C133 C134 1.366(7) . ?
C134 C135 1.331(8) . ?
C135 C136 1.384(8) . ?
C141 C146 1.397(6) . ?
C141 C142 1.408(6) . ?
C142 C143 1.390(6) . ?
C143 C144 1.379(6) . ?
C144 C145 1.378(6) . ?
C145 C146 1.396(6) . ?
C146 C151 1.485(6) . ?
C151 C156 1.396(6) . ?
C151 C152 1.399(6) . ?
C152 C153 1.390(6) . ?
C153 C154 1.383(7) . ?
C154 C155 1.377(8) . ?
C155 C156 1.367(7) . ?
C1 C2 1.517(6) . ?
C2 C3 1.395(6) . ?
C3 C4 1.406(6) . ?
C4 C5 1.516(6) . ?
C11 C16 1.394(6) . ?
C11 C12 1.398(6) . ?
C12 C13 1.387(7) . ?
C12 C17 1.513(7) . ?
C13 C14 1.372(7) . ?
C14 C15 1.368(7) . ?
C15 C16 1.379(6) . ?
C16 C18 1.513(7) . ?
C21 C22 1.404(6) . ?
C21 C26 1.407(6) . ?
C22 C23 1.389(7) . ?
C22 C27 1.508(7) . ?
C23 C24 1.367(8) . ?
C24 C25 1.387(7) . ?
C25 C26 1.396(7) . ?
C26 C28 1.492(7) . ?
C31 C36A 1.289(12) . ?
C31 C32 1.350(9) . ?
C31 C32A 1.417(13) . ?
C31 C36 1.418(8) . ?
C31 C42 1.491(6) . ?
C32 C33 1.380(11) . ?
C33 C34 1.376(13) . ?
C34 C35 1.346(12) . ?
C35 C36 1.383(9) . ?
C32A C33A 1.394(15) . ?
C33A C34A 1.355(16) . ?
C34A C35A 1.342(16) . ?
C35A C36A 1.381(15) . ?
C41 C42 1.403(6) . ?
C41 C46 1.409(6) . ?
C42 C43 1.379(6) . ?
C43 C44 1.387(6) . ?
C44 C45 1.385(6) . ?
C45 C46 1.389(6) . ?
C46 C51 1.487(6) . ?
C51 C56 1.391(6) . ?
C51 C52 1.395(6) . ?
C52 C53 1.384(6) . ?
C53 C54 1.358(7) . ?
C54 C55 1.363(7) . ?
C55 C56 1.384(6) . ?

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
C190 Cu4 N11 141.22(16) . . ?
C190 Cu4 N10 121.89(16) . . ?
N11 Cu4 N10 96.89(14) . . ?
C140 Cu3 N8 143.25(17) . . ?
C140 Cu3 N7 118.93(16) . . ?
N8 Cu3 N7 97.79(14) . . ?
C40 Cu1 N2 142.70(17) . . ?
C40 Cu1 N1 120.45(17) . . ?
N2 Cu1 N1 96.85(15) . . ?
C90 Cu2 N5 143.03(16) . . ?
C90 Cu2 N4 119.19(15) . . ?
N5 Cu2 N4 97.76(14) . . ?
C7A N10 C161 119.4(3) . . ?
C7A N10 Cu4 122.2(3) . . ?
C161 N10 Cu4 118.4(3) . . ?
C9A N11 C171 118.0(3) . . ?
C9A N11 Cu4 122.7(3) . . ?
C171 N11 Cu4 119.1(2) . . ?
C190 N12 C191 170.6(4) . . ?
C7 N4 C61 119.6(3) . . ?
C7 N4 Cu2 122.5(3) . . ?
C61 N4 Cu2 117.6(3) . . ?
C9 N5 C71 117.2(3) . . ?
C9 N5 Cu2 122.4(3) . . ?
C71 N5 Cu2 120.2(3) . . ?
C90 N6 C91 175.1(4) . . ?
C2A N7 C111 119.1(3) . . ?
C2A N7 Cu3 122.1(3) . . ?
C111 N7 Cu3 118.5(3) . . ?
C4A N8 C121 118.5(3) . . ?
C4A N8 Cu3 122.1(3) . . ?
C121 N8 Cu3 119.3(3) . . ?
C140 N9 C141 172.5(4) . . ?
C2 N1 C11 119.3(4) . . ?
C2 N1 Cu1 123.2(3) . . ?
C11 N1 Cu1 117.5(3) . . ?
C4 N2 C21 117.5(3) . . ?
C4 N2 Cu1 123.3(3) . . ?
C21 N2 Cu1 119.1(3) . . ?
C40 N3 C41 173.2(4) . . ?
N4 C7 C8 123.5(4) . . ?
N4 C7 C6 120.9(4) . . ?
C8 C7 C6 115.7(4) . . ?
C9 C8 C7 129.0(4) . . ?
N5 C9 C8 123.9(4) . . ?
N5 C9 C10 119.5(4) . . ?
C8 C9 C10 116.6(4) . . ?
C62 C61 C66 120.0(4) . . ?
C62 C61 N4 120.6(4) . . ?
C66 C61 N4 119.3(4) . . ?
C63 C62 C61 118.8(4) . . ?
C63 C62 C67 121.5(4) . . ?
C61 C62 C67 119.7(4) . . ?
C64 C63 C62 121.4(4) . . ?
C65 C64 C63 120.2(4) . . ?
C64 C65 C66 121.0(5) . . ?
C65 C66 C61 118.6(4) . . ?
C65 C66 C68 121.3(4) . . ?
C61 C66 C68 120.1(4) . . ?
C72 C71 C76 120.5(4) . . ?
C72 C71 N5 119.4(4) . . ?
C76 C71 N5 120.1(4) . . ?
C73 C72 C71 119.1(4) . . ?
C73 C72 C77 120.6(4) . . ?
C71 C72 C77 120.3(4) . . ?
C72 C73 C74 121.3(4) . . ?
C75 C74 C73 119.5(4) . . ?
C74 C75 C76 121.6(5) . . ?
C75 C76 C71 117.9(4) . . ?
C75 C76 C78 121.3(4) . . ?
C71 C76 C78 120.8(4) . . ?
C86 C81 C82 119.0(5) . . ?
C86 C81 C92 119.2(4) . . ?
C82 C81 C92 121.7(4) . . ?
C81 C82 C83 119.1(5) . . ?
C84 C83 C82 122.0(5) . . ?
C83 C84 C85 119.0(5) . . ?
C86 C85 C84 119.3(5) . . ?
C81 C86 C85 121.3(5) . . ?
N6 C90 Cu2 171.2(4) . . ?
C92 C91 C96 123.1(4) . . ?
C92 C91 N6 117.5(4) . . ?
C96 C91 N6 119.4(4) . . ?
C93 C92 C91 117.3(4) . . ?
C93 C92 C81 119.6(4) . . ?
C91 C92 C81 123.1(4) . . ?
C94 C93 C92 121.1(4) . . ?
C93 C94 C95 120.3(4) . . ?
C94 C95 C96 121.2(5) . . ?
C91 C96 C95 116.9(4) . . ?
C91 C96 C101 123.9(4) . . ?
C95 C96 C101 119.2(4) . . ?
C106 C101 C102 117.2(5) . . ?
C106 C101 C96 122.4(4) . . ?
C102 C101 C96 120.3(5) . . ?
C103 C102 C101 120.0(6) . . ?
C104 C103 C102 121.8(5) . . ?
C105 C104 C103 118.4(5) . . ?
C104 C105 C106 120.7(6) . . ?
C105 C106 C101 121.8(5) . . ?
N10 C7A C8A 123.6(4) . . ?
N10 C7A C6A 119.8(4) . . ?
C8A C7A C6A 116.6(4) . . ?
C9A C8A C7A 128.9(4) . . ?
N11 C9A C8A 124.0(4) . . ?
N11 C9A C10A 119.6(4) . . ?
C8A C9A C10A 116.4(4) . . ?
C166 C161 C162 120.7(4) . . ?
C166 C161 N10 119.3(4) . . ?
C162 C161 N10 120.0(4) . . ?
C163 C162 C161 118.0(4) . . ?
C163 C162 C167 121.8(4) . . ?
C161 C162 C167 120.2(4) . . ?
C164 C163 C162 121.9(5) . . ?
C163 C164 C165 119.5(5) . . ?
C166 C165 C164 121.0(4) . . ?
C165 C166 C161 118.9(4) . . ?
C165 C166 C168 121.2(4) . . ?
C161 C166 C168 119.8(4) . . ?
C176 C171 C172 120.5(4) . . ?
C176 C171 N11 120.0(4) . . ?
C172 C171 N11 119.4(4) . . ?
C173 C172 C171 119.3(4) . . ?
C173 C172 C177 121.0(4) . . ?
C171 C172 C177 119.7(4) . . ?
C174 C173 C172 120.8(4) . . ?
C173 C174 C175 120.1(4) . . ?
C176 C175 C174 120.6(5) . . ?
C175 C176 C171 118.7(4) . . ?
C175 C176 C178 120.2(4) . . ?
C171 C176 C178 121.0(4) . . ?
C182 C181 C186 119.2(4) . . ?
C182 C181 C192 120.0(4) . . ?
C186 C181 C192 120.7(4) . . ?
C181 C182 C183 120.7(4) . . ?
C182 C183 C184 120.1(5) . . ?
C185 C184 C183 119.2(5) . . ?
C184 C185 C186 120.9(4) . . ?
C185 C186 C181 119.9(4) . . ?
N12 C190 Cu4 174.2(4) . . ?
C196 C191 C192 123.9(4) . . ?
C196 C191 N12 116.6(4) . . ?
C192 C191 N12 119.4(4) . . ?
C191 C192 C193 115.8(4) . . ?
C191 C192 C181 125.3(4) . . ?
C193 C192 C181 118.9(4) . . ?
C194 C193 C192 122.1(4) . . ?
C193 C194 C195 120.2(4) . . ?
C194 C195 C196 120.5(4) . . ?
C191 C196 C195 117.5(4) . . ?
C191 C196 C201 123.3(4) . . ?
C195 C196 C201 119.2(4) . . ?
C206 C201 C202 118.9(4) . . ?
C206 C201 C196 121.3(4) . . ?
C202 C201 C196 119.8(4) . . ?
C203 C202 C201 119.9(5) . . ?
C204 C203 C202 120.5(5) . . ?
C205 C204 C203 119.3(5) . . ?
C204 C205 C206 120.9(5) . . ?
C201 C206 C205 120.5(5) . . ?
N7 C2A C3A 123.8(4) . . ?
N7 C2A C1A 118.9(4) . . ?
C3A C2A C1A 117.2(4) . . ?
C2A C3A C4A 128.7(4) . . ?
N8 C4A C3A 124.6(4) . . ?
N8 C4A C5A 119.3(4) . . ?
C3A C4A C5A 116.0(4) . . ?
C112 C111 C116 122.4(4) . . ?
C112 C111 N7 118.6(4) . . ?
C116 C111 N7 118.9(4) . . ?
C111 C112 C113 117.5(4) . . ?
C111 C112 C117 121.5(4) . . ?
C113 C112 C117 121.0(5) . . ?
C114 C113 C112 121.4(5) . . ?
C115 C114 C113 118.8(4) . . ?
C114 C115 C116 122.2(5) . . ?
C115 C116 C111 117.6(4) . . ?
C115 C116 C118 120.3(4) . . ?
C111 C116 C118 122.0(4) . . ?
C122 C121 C126 120.8(4) . . ?
C122 C121 N8 120.4(4) . . ?
C126 C121 N8 118.8(4) . . ?
C123 C122 C121 118.4(4) . . ?
C123 C122 C127 121.3(4) . . ?
C121 C122 C127 120.3(4) . . ?
C124 C123 C122 121.5(5) . . ?
C125 C124 C123 119.3(5) . . ?
C124 C125 C126 121.1(5) . . ?
C125 C126 C121 118.8(4) . . ?
C125 C126 C128 120.5(4) . . ?
C121 C126 C128 120.6(4) . . ?
C136 C131 C132 117.0(4) . . ?
C136 C131 C142 122.0(4) . . ?
C132 C131 C142 121.0(4) . . ?
C131 C132 C133 120.8(5) . . ?
C134 C133 C132 119.9(5) . . ?
C135 C134 C133 119.2(5) . . ?
C134 C135 C136 120.9(5) . . ?
C131 C136 C135 122.0(5) . . ?
N9 C140 Cu3 171.9(4) . . ?
N9 C141 C146 120.5(4) . . ?
N9 C141 C142 116.8(4) . . ?
C146 C141 C142 122.7(4) . . ?
C143 C142 C141 117.5(4) . . ?
C143 C142 C131 120.9(4) . . ?
C141 C142 C131 121.6(4) . . ?
C144 C143 C142 121.2(4) . . ?
C145 C144 C143 119.9(4) . . ?
C144 C145 C146 122.0(4) . . ?
C145 C146 C141 116.7(4) . . ?
C145 C146 C151 119.8(4) . . ?
C141 C146 C151 123.4(4) . . ?
C156 C151 C152 119.2(4) . . ?
C156 C151 C146 119.3(4) . . ?
C152 C151 C146 121.4(4) . . ?
C153 C152 C151 119.2(4) . . ?
C154 C153 C152 120.5(5) . . ?
C155 C154 C153 120.2(5) . . ?
C156 C155 C154 120.1(5) . . ?
C155 C156 C151 120.8(5) . . ?
N1 C2 C3 123.6(4) . . ?
N1 C2 C1 120.0(4) . . ?
C3 C2 C1 116.4(4) . . ?
C2 C3 C4 128.4(4) . . ?
N2 C4 C3 123.6(4) . . ?
N2 C4 C5 120.0(4) . . ?
C3 C4 C5 116.4(4) . . ?
C16 C11 C12 120.4(4) . . ?
C16 C11 N1 120.1(4) . . ?
C12 C11 N1 119.4(4) . . ?
C13 C12 C11 118.2(5) . . ?
C13 C12 C17 121.6(5) . . ?
C11 C12 C17 120.2(4) . . ?
C14 C13 C12 121.4(5) . . ?
C15 C14 C13 119.7(5) . . ?
C14 C15 C16 121.0(5) . . ?
C15 C16 C11 119.2(4) . . ?
C15 C16 C18 121.2(5) . . ?
C11 C16 C18 119.6(4) . . ?
C22 C21 C26 121.0(4) . . ?
C22 C21 N2 119.9(4) . . ?
C26 C21 N2 119.1(4) . . ?
C23 C22 C21 118.3(5) . . ?
C23 C22 C27 121.3(4) . . ?
C21 C22 C27 120.3(4) . . ?
C24 C23 C22 121.9(5) . . ?
C23 C24 C25 119.5(5) . . ?
C24 C25 C26 121.4(5) . . ?
C25 C26 C21 117.9(5) . . ?
C25 C26 C28 121.3(5) . . ?
C21 C26 C28 120.8(4) . . ?
C36A C31 C32A 118.3(10) . . ?
C32 C31 C36 117.5(6) . . ?
C32 C31 C42 123.8(6) . . ?
C36 C31 C42 118.6(5) . . ?
C31 C32 C33 121.7(8) . . ?
C34 C33 C32 120.1(9) . . ?
C35 C34 C33 119.9(9) . . ?
C34 C35 C36 120.4(8) . . ?
C35 C36 C31 120.3(7) . . ?
C33A C32A C31 120.6(12) . . ?
C34A C33A C32A 118.4(14) . . ?
C35A C34A C33A 119.5(17) . . ?
C34A C35A C36A 121.8(15) . . ?
C31 C36A C35A 121.3(13) . . ?
N3 C40 Cu1 172.7(4) . . ?
N3 C41 C42 118.0(4) . . ?
N3 C41 C46 120.4(4) . . ?
C42 C41 C46 121.7(4) . . ?
C43 C42 C41 118.4(4) . . ?
C43 C42 C31 121.2(4) . . ?
C41 C42 C31 120.5(4) . . ?
C42 C43 C44 121.2(4) . . ?
C45 C44 C43 119.7(4) . . ?
C44 C45 C46 121.5(4) . . ?
C45 C46 C41 117.5(4) . . ?
C45 C46 C51 119.7(4) . . ?
C41 C46 C51 122.8(4) . . ?
C56 C51 C52 118.7(4) . . ?
C56 C51 C46 119.9(4) . . ?
C52 C51 C46 121.3(4) . . ?
C53 C52 C51 120.1(4) . . ?
C54 C53 C52 120.1(5) . . ?
C53 C54 C55 120.7(5) . . ?
C54 C55 C56 120.5(5) . . ?
C55 C56 C51 119.8(4) . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.050

