# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_Cu3L3-100K
_database_code_depnum_ccdc_archive 'CCDC 2216799'
loop_
_audit_author_name
_audit_author_address
'Hu Yang'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-03-28 downloaded from the CCDC.
;
_audit_creation_date             2022-11-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H30 Cu3 N9'
_chemical_formula_sum            'C30 H30 Cu3 N9'
_chemical_formula_weight         707.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.42792(16)
_cell_length_b                   11.6438(2)
_cell_length_c                   11.65699(16)
_cell_angle_alpha                90.0640(12)
_cell_angle_beta                 97.4878(12)
_cell_angle_gamma                91.1987(13)
_cell_volume                     1403.01(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10509
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      77.8190
_cell_measurement_theta_min      3.7640
_shelx_estimated_absorpt_T_max   0.590
_shelx_estimated_absorpt_T_min   0.320
_exptl_absorpt_coefficient_mu    2.948
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.33c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12528
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.111
_diffrn_reflns_theta_min         3.797
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     10.00  35.00   0.50    0.50    --   -2.20  77.00  60.00   50
  2  ω    -17.00   8.00   0.50    0.50    --   -2.20  77.00  60.00   50
  3  ω    -32.00  28.00   0.50    0.50    --    2.20  82.00 120.00  120
  4  ω    -32.00  21.00   0.50    0.50    --    2.20  82.00 -60.00  106
  5  ω    -30.00  45.00   0.50    0.50    --    2.20  77.00-150.00  150
  6  ω     98.00 176.00   0.50    0.50    --  106.30  38.00-150.00  156
  7  ω     28.00 141.00   0.50    0.50    --  106.30 -82.00 -30.00  226
  8  ω     50.00 127.00   0.50    0.50    --  106.30 -57.00 -30.00  154
  9  ω     77.00 181.00   0.50    0.50    --  106.30  77.00 -30.00  208
 10  ω     90.00 137.00   0.50    0.50    --  106.30 -82.00 150.00   94
 11  ω     76.00 187.00   0.50    0.50    --  106.30  19.00 -90.00  222
 12  ω     40.00 121.00   0.50    0.50    --  106.30 -82.00-120.00  162
 13  ω     25.00 114.00   0.50    0.50    --  106.30 -82.00 120.00  178
 14  ω     17.00  71.00   0.50    0.50    --  106.30 -82.00 150.00  108
 15  ω     19.00  45.00   0.50    0.50    --  106.30 -57.00 -30.00   52
 16  ω    164.00 195.00   0.50    0.50    --  106.30  82.00 -60.00   62
 17  ω     99.00 125.00   0.50    0.50    --  106.30 -82.00  30.00   52
 18  ω     92.00 192.00   0.50    0.50    --  106.30  38.00 -60.00  200
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0055973000
_diffrn_orient_matrix_UB_12      0.0260453000
_diffrn_orient_matrix_UB_13      -0.1288164000
_diffrn_orient_matrix_UB_21      0.0202085000
_diffrn_orient_matrix_UB_22      0.1287857000
_diffrn_orient_matrix_UB_23      0.0288486000
_diffrn_orient_matrix_UB_31      0.1475560000
_diffrn_orient_matrix_UB_32      -0.0157858000
_diffrn_orient_matrix_UB_33      0.0184873000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5514
_reflns_number_total             5682
_reflns_odcompleteness_completeness 99.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.33c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0314
_refine_ls_restrained_S_all      1.054
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0572P)²+0.9482P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0883
_refine_ls_wR_factor_ref         0.0889
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C19(H19), C24(H24), C23(H23), C18(H18), C11(H11), C16(H16),
 C12(H12), C14(H14), C22(H22), C13(H13), C17(H17)
2.b Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C26(H26A,H26B,H26C), C29(H29A,H29B,H29C), C28(H28A,H28B,
 H28C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.59640(3) 0.40467(2) 0.66550(2) 0.01579(9) Uani 1 1 d . . . . .
Cu3 Cu 0.81220(2) 0.32199(2) 0.51943(2) 0.01596(9) Uani 1 1 d . . . . .
Cu2 Cu 0.70771(2) 0.58308(2) 0.49160(2) 0.01541(9) Uani 1 1 d . . . . .
N3 N 0.83480(15) 0.53375(13) 0.40594(13) 0.0157(3) Uani 1 1 d . . . . .
N4 N 0.87248(14) 0.42131(13) 0.41302(13) 0.0153(3) Uani 1 1 d . . . . .
N5 N 0.75753(15) 0.22195(13) 0.62811(13) 0.0164(3) Uani 1 1 d . . . . .
N7 N 0.20012(16) 0.98314(15) 0.79377(16) 0.0236(3) Uani 1 1 d . . . . .
N2 N 0.58523(14) 0.63323(13) 0.58233(13) 0.0153(3) Uani 1 1 d . . . . .
N6 N 0.66189(15) 0.25823(13) 0.69014(13) 0.0169(3) Uani 1 1 d . . . . .
N1 N 0.53454(14) 0.55380(13) 0.65279(13) 0.0148(3) Uani 1 1 d . . . . .
N9 N 0.78241(17) -0.20632(14) 0.98314(14) 0.0226(3) Uani 1 1 d . . . . .
N8 N 1.22898(16) 0.57512(15) 0.02153(14) 0.0220(3) Uani 1 1 d . . . . .
C9 C 0.64324(18) 0.17818(16) 0.76924(15) 0.0162(3) Uani 1 1 d . . . . .
C20 C 0.74721(18) -0.01385(15) 0.83459(15) 0.0156(3) Uani 1 1 d . . . . .
C15 C 1.06013(17) 0.52934(15) 0.18946(15) 0.0146(3) Uani 1 1 d . . . . .
C4 C 0.89491(17) 0.58623(16) 0.32462(15) 0.0156(3) Uani 1 1 d . . . . .
C10 C 0.35978(17) 0.81000(15) 0.71784(16) 0.0159(3) Uani 1 1 d . . . . .
C21 C 0.87045(18) -0.04794(16) 0.88230(16) 0.0192(4) Uani 1 1 d . . . . .
H21 H 0.943806 -0.008373 0.864844 0.023 Uiso 1 1 calc R U . . .
C3 C 0.53057(17) 0.73446(16) 0.59688(15) 0.0151(3) Uani 1 1 d . . . . .
C8 C 0.72900(17) 0.08848(15) 0.76020(15) 0.0156(3) Uani 1 1 d . . . . .
C2 C 0.44246(17) 0.72216(15) 0.67786(15) 0.0152(3) Uani 1 1 d . . . . .
C30 C 0.54573(19) 0.19385(17) 0.85056(17) 0.0208(4) Uani 1 1 d . . . . .
H30A H 0.546267 0.272894 0.874157 0.031 Uiso 1 1 calc R U . . .
H30B H 0.566788 0.146326 0.917319 0.031 Uiso 1 1 calc R U . . .
H30C H 0.461362 0.172417 0.812539 0.031 Uiso 1 1 calc R U . . .
C19 C 1.17308(17) 0.46794(16) 0.18560(16) 0.0167(3) Uani 1 1 d . . . . .
H19 H 1.195412 0.410374 0.239301 0.020 Uiso 1 1 calc R U . . .
C1 C 0.45076(17) 0.60609(15) 0.71180(15) 0.0148(3) Uani 1 1 d . . . . .
C6 C 0.95707(17) 0.40452(16) 0.33769(15) 0.0149(3) Uani 1 1 d . . . . .
C5 C 0.97505(16) 0.50755(15) 0.27879(15) 0.0141(3) Uani 1 1 d . . . . .
C24 C 0.64303(19) -0.07995(16) 0.86365(16) 0.0194(4) Uani 1 1 d . . . . .
H24 H 0.558799 -0.060632 0.835136 0.023 Uiso 1 1 calc R U . . .
C23 C 0.6655(2) -0.17433(17) 0.93504(17) 0.0217(4) Uani 1 1 d . . . . .
H23 H 0.594308 -0.218366 0.950504 0.026 Uiso 1 1 calc R U . . .
C18 C 1.25205(18) 0.49311(17) 0.10127(17) 0.0200(4) Uani 1 1 d . . . . .
H18 H 1.325950 0.449976 0.100250 0.024 Uiso 1 1 calc R U . . .
C11 C 0.31238(18) 0.80403(16) 0.82512(16) 0.0179(3) Uani 1 1 d . . . . .
H11 H 0.332352 0.742056 0.873987 0.021 Uiso 1 1 calc R U . . .
C16 C 1.03235(18) 0.61266(16) 0.10352(16) 0.0186(4) Uani 1 1 d . . . . .
H16 H 0.957061 0.654678 0.099837 0.022 Uiso 1 1 calc R U . . .
C7 C 0.79836(17) 0.11997(15) 0.66994(15) 0.0159(3) Uani 1 1 d . . . . .
C12 C 0.23553(18) 0.89115(17) 0.85789(17) 0.0205(4) Uani 1 1 d . . . . .
H12 H 0.206535 0.885048 0.929827 0.025 Uiso 1 1 calc R U . . .
C26 C 0.57299(19) 0.83803(16) 0.53398(17) 0.0198(4) Uani 1 1 d . . . . .
H26A H 0.652194 0.822150 0.503858 0.030 Uiso 1 1 calc R U . . .
H26B H 0.586538 0.902031 0.586465 0.030 Uiso 1 1 calc R U . . .
H26C H 0.507361 0.856172 0.471388 0.030 Uiso 1 1 calc R U . . .
C14 C 0.32291(18) 0.90659(16) 0.65007(17) 0.0190(4) Uani 1 1 d . . . . .
H14 H 0.350260 0.915555 0.577732 0.023 Uiso 1 1 calc R U . . .
C22 C 0.88178(19) -0.14162(17) 0.95605(17) 0.0222(4) Uani 1 1 d . . . . .
H22 H 0.964487 -0.160947 0.989136 0.027 Uiso 1 1 calc R U . . .
C13 C 0.24573(19) 0.98833(17) 0.69144(18) 0.0222(4) Uani 1 1 d . . . . .
H13 H 0.223890 1.051537 0.644792 0.027 Uiso 1 1 calc R U . . .
C29 C 0.89925(18) 0.05472(16) 0.61784(17) 0.0197(4) Uani 1 1 d . . . . .
H29A H 0.919540 0.093570 0.549663 0.030 Uiso 1 1 calc R U . . .
H29B H 0.866869 -0.021413 0.597621 0.030 Uiso 1 1 calc R U . . .
H29C H 0.975900 0.050248 0.672901 0.030 Uiso 1 1 calc R U . . .
C17 C 1.11867(19) 0.63162(17) 0.02401(17) 0.0217(4) Uani 1 1 d . . . . .
H17 H 1.098438 0.687747 -0.031740 0.026 Uiso 1 1 calc R U . . .
C28 C 1.01226(18) 0.28773(16) 0.32670(16) 0.0179(4) Uani 1 1 d . . . . .
H28A H 1.094703 0.284151 0.373877 0.027 Uiso 1 1 calc R U . . .
H28B H 1.022941 0.273679 0.247374 0.027 Uiso 1 1 calc R U . . .
H28C H 0.954457 0.230572 0.351830 0.027 Uiso 1 1 calc R U . . .
C25 C 0.38629(18) 0.54031(16) 0.79903(16) 0.0174(3) Uani 1 1 d . . . . .
H25A H 0.394374 0.459461 0.786272 0.026 Uiso 1 1 calc R U . . .
H25B H 0.296364 0.559022 0.791450 0.026 Uiso 1 1 calc R U . . .
H25C H 0.426683 0.560154 0.875421 0.026 Uiso 1 1 calc R U . . .
C27 C 0.87044(19) 0.70944(16) 0.29696(17) 0.0204(4) Uani 1 1 d . . . . .
H27A H 0.809236 0.714743 0.228225 0.031 Uiso 1 1 calc R U . . .
H27B H 0.950057 0.747424 0.284599 0.031 Uiso 1 1 calc R U . . .
H27C H 0.836269 0.745513 0.360242 0.031 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 N6 1.8587(16) . ?
Cu1 N1 1.8644(15) . ?
Cu3 N4 1.8567(15) . ?
Cu3 N5 1.8576(16) . ?
Cu2 N3 1.8598(15) . ?
Cu2 N2 1.8635(15) . ?
N3 N4 1.374(2) . ?
N3 C4 1.343(2) . ?
N4 C6 1.340(2) . ?
N5 N6 1.379(2) . ?
N5 C7 1.341(2) . ?
N7 C12 1.337(3) . ?
N7 C13 1.342(3) . ?
N2 N1 1.380(2) . ?
N2 C3 1.340(2) . ?
N6 C9 1.341(2) . ?
N1 C1 1.336(2) . ?
N9 C23 1.335(3) . ?
N9 C22 1.339(3) . ?
N8 C18 1.337(3) . ?
N8 C17 1.341(3) . ?
C9 C8 1.402(3) . ?
C9 C30 1.491(3) . ?
C20 C21 1.398(3) . ?
C20 C8 1.475(2) . ?
C20 C24 1.396(3) . ?
C15 C19 1.396(2) . ?
C15 C5 1.472(2) . ?
C15 C16 1.403(3) . ?
C4 C5 1.404(2) . ?
C4 C27 1.491(2) . ?
C10 C2 1.465(2) . ?
C10 C11 1.405(3) . ?
C10 C14 1.406(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.387(3) . ?
C3 C2 1.406(2) . ?
C3 C26 1.501(2) . ?
C8 C7 1.397(2) . ?
C2 C1 1.410(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.390(3) . ?
C1 C25 1.494(2) . ?
C6 C5 1.404(2) . ?
C6 C28 1.500(2) . ?
C24 H24 0.9300 . ?
C24 C23 1.385(3) . ?
C23 H23 0.9300 . ?
C18 H18 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.389(3) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(3) . ?
C7 C29 1.501(2) . ?
C12 H12 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C14 H14 0.9300 . ?
C14 C13 1.385(3) . ?
C22 H22 0.9300 . ?
C13 H13 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C17 H17 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N6 Cu1 N1 175.62(7) . . ?
N4 Cu3 N5 178.10(7) . . ?
N3 Cu2 N2 177.80(7) . . ?
N4 N3 Cu2 119.71(12) . . ?
C4 N3 Cu2 131.70(13) . . ?
C4 N3 N4 108.29(14) . . ?
N3 N4 Cu3 120.81(12) . . ?
C6 N4 Cu3 130.45(13) . . ?
C6 N4 N3 108.68(14) . . ?
N6 N5 Cu3 117.74(12) . . ?
C7 N5 Cu3 133.76(13) . . ?
C7 N5 N6 108.23(15) . . ?
C12 N7 C13 115.09(17) . . ?
N1 N2 Cu2 117.72(11) . . ?
C3 N2 Cu2 134.15(13) . . ?
C3 N2 N1 108.14(14) . . ?
N5 N6 Cu1 119.48(12) . . ?
C9 N6 Cu1 131.61(13) . . ?
C9 N6 N5 108.54(15) . . ?
N2 N1 Cu1 120.94(12) . . ?
C1 N1 Cu1 129.92(13) . . ?
C1 N1 N2 108.82(14) . . ?
C23 N9 C22 115.47(16) . . ?
C18 N8 C17 115.32(16) . . ?
N6 C9 C8 108.82(16) . . ?
N6 C9 C30 120.99(17) . . ?
C8 C9 C30 130.17(17) . . ?
C21 C20 C8 121.42(16) . . ?
C24 C20 C21 116.41(17) . . ?
C24 C20 C8 122.15(16) . . ?
C19 C15 C5 121.75(16) . . ?
C19 C15 C16 116.26(16) . . ?
C16 C15 C5 121.99(16) . . ?
N3 C4 C5 109.13(16) . . ?
N3 C4 C27 120.07(16) . . ?
C5 C4 C27 130.80(16) . . ?
C11 C10 C2 122.85(17) . . ?
C11 C10 C14 115.64(17) . . ?
C14 C10 C2 121.51(17) . . ?
C20 C21 H21 120.5 . . ?
C22 C21 C20 119.06(17) . . ?
C22 C21 H21 120.5 . . ?
N2 C3 C2 109.38(16) . . ?
N2 C3 C26 119.32(16) . . ?
C2 C3 C26 131.22(17) . . ?
C9 C8 C20 127.25(16) . . ?
C7 C8 C9 105.25(16) . . ?
C7 C8 C20 127.42(16) . . ?
C3 C2 C10 127.83(17) . . ?
C3 C2 C1 104.61(16) . . ?
C1 C2 C10 127.56(16) . . ?
C9 C30 H30A 109.5 . . ?
C9 C30 H30B 109.5 . . ?
C9 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C15 C19 H19 120.1 . . ?
C18 C19 C15 119.81(17) . . ?
C18 C19 H19 120.1 . . ?
N1 C1 C2 109.03(16) . . ?
N1 C1 C25 119.78(16) . . ?
C2 C1 C25 131.18(16) . . ?
N4 C6 C5 109.04(16) . . ?
N4 C6 C28 119.59(16) . . ?
C5 C6 C28 131.35(16) . . ?
C4 C5 C15 127.29(16) . . ?
C4 C5 C6 104.85(15) . . ?
C6 C5 C15 127.86(16) . . ?
C20 C24 H24 120.1 . . ?
C23 C24 C20 119.82(18) . . ?
C23 C24 H24 120.1 . . ?
N9 C23 C24 124.34(18) . . ?
N9 C23 H23 117.8 . . ?
C24 C23 H23 117.8 . . ?
N8 C18 C19 124.44(17) . . ?
N8 C18 H18 117.8 . . ?
C19 C18 H18 117.8 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.69(18) . . ?
C12 C11 H11 120.2 . . ?
C15 C16 H16 120.4 . . ?
C17 C16 C15 119.16(17) . . ?
C17 C16 H16 120.4 . . ?
N5 C7 C8 109.16(16) . . ?
N5 C7 C29 121.58(16) . . ?
C8 C7 C29 129.21(16) . . ?
N7 C12 C11 124.91(18) . . ?
N7 C12 H12 117.5 . . ?
C11 C12 H12 117.5 . . ?
C3 C26 H26A 109.5 . . ?
C3 C26 H26B 109.5 . . ?
C3 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C10 C14 H14 120.1 . . ?
C13 C14 C10 119.77(18) . . ?
C13 C14 H14 120.1 . . ?
N9 C22 C21 124.84(18) . . ?
N9 C22 H22 117.6 . . ?
C21 C22 H22 117.6 . . ?
N7 C13 C14 124.89(19) . . ?
N7 C13 H13 117.6 . . ?
C14 C13 H13 117.6 . . ?
C7 C29 H29A 109.5 . . ?
C7 C29 H29B 109.5 . . ?
C7 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N8 C17 C16 124.93(18) . . ?
N8 C17 H17 117.5 . . ?
C16 C17 H17 117.5 . . ?
C6 C28 H28A 109.5 . . ?
C6 C28 H28B 109.5 . . ?
C6 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C1 C25 H25A 109.5 . . ?
C1 C25 H25B 109.5 . . ?
C1 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C4 C27 H27A 109.5 . . ?
C4 C27 H27B 109.5 . . ?
C4 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N6 C9 C8 -171.96(13) . . . . ?
Cu1 N6 C9 C30 6.8(3) . . . . ?
Cu1 N1 C1 C2 175.12(12) . . . . ?
Cu1 N1 C1 C25 -3.7(3) . . . . ?
Cu3 N4 C6 C5 -177.70(12) . . . . ?
Cu3 N4 C6 C28 3.7(3) . . . . ?
Cu3 N5 N6 Cu1 -1.67(18) . . . . ?
Cu3 N5 N6 C9 -175.42(12) . . . . ?
Cu3 N5 C7 C8 173.83(14) . . . . ?
Cu3 N5 C7 C29 -8.6(3) . . . . ?
Cu2 N3 N4 Cu3 -7.08(18) . . . . ?
Cu2 N3 N4 C6 175.40(12) . . . . ?
Cu2 N3 C4 C5 -174.54(13) . . . . ?
Cu2 N3 C4 C27 5.5(3) . . . . ?
Cu2 N2 N1 Cu1 4.85(18) . . . . ?
Cu2 N2 N1 C1 179.02(12) . . . . ?
Cu2 N2 C3 C2 179.93(13) . . . . ?
Cu2 N2 C3 C26 -2.8(3) . . . . ?
N3 N4 C6 C5 -0.5(2) . . . . ?
N3 N4 C6 C28 -179.12(15) . . . . ?
N3 C4 C5 C15 -178.74(16) . . . . ?
N3 C4 C5 C6 0.7(2) . . . . ?
N4 N3 C4 C5 -1.0(2) . . . . ?
N4 N3 C4 C27 179.07(16) . . . . ?
N4 C6 C5 C15 179.30(16) . . . . ?
N4 C6 C5 C4 -0.08(19) . . . . ?
N5 N6 C9 C8 0.8(2) . . . . ?
N5 N6 C9 C30 179.50(16) . . . . ?
N2 N1 C1 C2 1.64(19) . . . . ?
N2 N1 C1 C25 -177.14(15) . . . . ?
N2 C3 C2 C10 -178.72(16) . . . . ?
N2 C3 C2 C1 1.0(2) . . . . ?
N6 N5 C7 C8 0.1(2) . . . . ?
N6 N5 C7 C29 177.64(16) . . . . ?
N6 C9 C8 C20 176.13(17) . . . . ?
N6 C9 C8 C7 -0.7(2) . . . . ?
N1 N2 C3 C2 0.0(2) . . . . ?
N1 N2 C3 C26 177.26(15) . . . . ?
C9 C8 C7 N5 0.3(2) . . . . ?
C9 C8 C7 C29 -176.94(18) . . . . ?
C20 C21 C22 N9 2.4(3) . . . . ?
C20 C8 C7 N5 -176.46(17) . . . . ?
C20 C8 C7 C29 6.3(3) . . . . ?
C20 C24 C23 N9 2.4(3) . . . . ?
C15 C19 C18 N8 0.9(3) . . . . ?
C15 C16 C17 N8 0.5(3) . . . . ?
C4 N3 N4 Cu3 178.44(12) . . . . ?
C4 N3 N4 C6 0.9(2) . . . . ?
C10 C2 C1 N1 178.10(17) . . . . ?
C10 C2 C1 C25 -3.3(3) . . . . ?
C10 C11 C12 N7 0.7(3) . . . . ?
C10 C14 C13 N7 -0.7(3) . . . . ?
C21 C20 C8 C9 -131.2(2) . . . . ?
C21 C20 C8 C7 45.0(3) . . . . ?
C21 C20 C24 C23 -0.8(3) . . . . ?
C3 N2 N1 Cu1 -175.17(12) . . . . ?
C3 N2 N1 C1 -0.99(19) . . . . ?
C3 C2 C1 N1 -1.6(2) . . . . ?
C3 C2 C1 C25 176.98(18) . . . . ?
C8 C20 C21 C22 176.97(17) . . . . ?
C8 C20 C24 C23 -179.15(18) . . . . ?
C2 C10 C11 C12 179.32(17) . . . . ?
C2 C10 C14 C13 -179.34(17) . . . . ?
C30 C9 C8 C20 -2.5(3) . . . . ?
C30 C9 C8 C7 -179.26(19) . . . . ?
C19 C15 C5 C4 151.03(18) . . . . ?
C19 C15 C5 C6 -28.2(3) . . . . ?
C19 C15 C16 C17 -2.1(3) . . . . ?
C5 C15 C19 C18 -178.57(17) . . . . ?
C5 C15 C16 C17 177.93(17) . . . . ?
C24 C20 C21 C22 -1.4(3) . . . . ?
C24 C20 C8 C9 47.1(3) . . . . ?
C24 C20 C8 C7 -136.8(2) . . . . ?
C23 N9 C22 C21 -1.0(3) . . . . ?
C18 N8 C17 C16 1.8(3) . . . . ?
C11 C10 C2 C3 -155.84(18) . . . . ?
C11 C10 C2 C1 24.5(3) . . . . ?
C11 C10 C14 C13 0.6(3) . . . . ?
C16 C15 C19 C18 1.5(3) . . . . ?
C16 C15 C5 C4 -29.0(3) . . . . ?
C16 C15 C5 C6 151.71(18) . . . . ?
C7 N5 N6 Cu1 173.21(12) . . . . ?
C7 N5 N6 C9 -0.5(2) . . . . ?
C12 N7 C13 C14 0.7(3) . . . . ?
C26 C3 C2 C10 4.4(3) . . . . ?
C26 C3 C2 C1 -175.89(18) . . . . ?
C14 C10 C2 C3 24.1(3) . . . . ?
C14 C10 C2 C1 -155.57(18) . . . . ?
C14 C10 C11 C12 -0.6(3) . . . . ?
C22 N9 C23 C24 -1.5(3) . . . . ?
C13 N7 C12 C11 -0.7(3) . . . . ?
C17 N8 C18 C19 -2.5(3) . . . . ?
C28 C6 C5 C15 -2.3(3) . . . . ?
C28 C6 C5 C4 178.31(18) . . . . ?
C27 C4 C5 C15 1.2(3) . . . . ?
C27 C4 C5 C6 -179.39(19) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.246
_oxdiff_exptl_absorpt_empirical_full_min 0.548
####################################################################### 
# 
# 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_Cu3L3-300K
_database_code_depnum_ccdc_archive 'CCDC 2216800'
loop_
_audit_author_name
_audit_author_address
'Hu Yang'
;College of Chemistry and Materials Science, Jinan University
China
;
_audit_update_record             
;
2022-11-01 deposited with the CCDC.	2023-03-28 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            'C30 H30 Cu3 N9'
_chemical_formula_weight         707.25

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

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

_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                   10.4908(3)
_cell_length_b                   11.7213(4)
_cell_length_c                   11.8662(3)
_cell_angle_alpha                88.781(2)
_cell_angle_beta                 84.156(2)
_cell_angle_gamma                89.817(3)
_cell_volume                     1451.22(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    297.3(2)
_cell_measurement_reflns_used    6415
_cell_measurement_theta_min      4.2270
_cell_measurement_theta_max      77.2250

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             720
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    2.851
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12063
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         3.745
_diffrn_reflns_theta_max         77.887
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.979
_reflns_number_total             5803
_reflns_number_gt                4291
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1545P)²+5.9276P] 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         5803
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0649
_refine_ls_wR_factor_ref         0.2638
_refine_ls_wR_factor_gt          0.2302
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.027
_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 0.58945(10) 0.59766(8) 0.33783(8) 0.0451(3) Uani 1 1 d . . . . .
Cu2 Cu 0.70575(9) 0.41969(8) 0.50847(8) 0.0437(3) Uani 1 1 d . . . . .
Cu3 Cu 0.80973(10) 0.67897(8) 0.48247(8) 0.0457(3) Uani 1 1 d . . . . .
N4 N 0.8339(5) 0.4677(5) 0.5942(5) 0.0419(12) Uani 1 1 d . . . . .
N6 N 0.5301(5) 0.4490(5) 0.3488(5) 0.0413(12) Uani 1 1 d . . . . .
N3 N 0.8733(5) 0.5795(5) 0.5862(5) 0.0412(12) Uani 1 1 d . . . . .
N1 N 0.6557(6) 0.7440(5) 0.3146(5) 0.0436(13) Uani 1 1 d . . . . .
N5 N 0.5824(5) 0.3695(5) 0.4188(5) 0.0415(12) Uani 1 1 d . . . . .
N2 N 0.7533(6) 0.7797(5) 0.3755(5) 0.0462(13) Uani 1 1 d . . . . .
C6 C 0.7459(7) 1.0138(5) 0.1691(5) 0.0403(13) Uani 1 1 d . . . . .
C3 C 0.7258(6) 0.9129(5) 0.2435(6) 0.0395(13) Uani 1 1 d . . . . .
C23 C 0.4424(6) 0.2795(5) 0.3223(5) 0.0377(13) Uani 1 1 d . . . . .
N8 N 1.2288(7) 0.4195(7) 0.9759(6) 0.069(2) Uani 1 1 d . . . . .
N7 N 0.7855(8) 1.2071(6) 0.0220(6) 0.068(2) Uani 1 1 d . . . . .
C13 C 0.9766(6) 0.4918(5) 0.7187(5) 0.0363(12) Uani 1 1 d . . . . .
C18 C 1.0619(6) 0.4680(6) 0.8079(5) 0.0399(14) Uani 1 1 d . . . . .
C24 C 0.4476(6) 0.3941(6) 0.2886(5) 0.0383(13) Uani 1 1 d . . . . .
C14 C 0.8936(6) 0.4137(5) 0.6751(6) 0.0402(14) Uani 1 1 d . . . . .
C19 C 1.1780(7) 0.5258(7) 0.8113(6) 0.0511(17) Uani 1 1 d . . . . .
H19 H 1.202609 0.581727 0.756635 0.061 Uiso 1 1 calc R U . . .
C4 C 0.7955(7) 0.8800(6) 0.3321(6) 0.0434(14) Uani 1 1 d . . . . .
C29 C 0.3216(7) 0.0959(6) 0.3506(7) 0.0523(17) Uani 1 1 d . . . . .
H29 H 0.346300 0.089086 0.423521 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3148(7) 0.1932(7) 0.1752(6) 0.0521(17) Uani 1 1 d . . . . .
H27 H 0.335544 0.254260 0.125429 0.062 Uiso 1 1 calc R U . . .
C30 C 0.2465(8) 0.0123(7) 0.3101(8) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.224258 -0.050410 0.357226 0.075 Uiso 1 1 calc R U . . .
C7 C 0.8677(7) 1.0446(6) 0.1196(7) 0.0539(18) Uani 1 1 d . . . . .
H7 H 0.939346 1.002668 0.135617 0.065 Uiso 1 1 calc R U . . .
C22 C 0.5308(6) 0.2669(6) 0.4033(5) 0.0403(14) Uani 1 1 d . . . . .
C2 C 0.6378(7) 0.8248(6) 0.2363(6) 0.0439(15) Uani 1 1 d . . . . .
N9 N 0.2039(7) 0.0157(7) 0.2078(8) 0.074(2) Uani 1 1 d . . . . .
C26 C 0.2399(8) 0.1055(8) 0.1451(8) 0.061(2) Uani 1 1 d . . . . .
H26 H 0.211991 0.110222 0.073273 0.073 Uiso 1 1 calc R U . . .
C12 C 0.9587(6) 0.5946(5) 0.6610(5) 0.0376(13) Uani 1 1 d . . . . .
C28 C 0.3597(6) 0.1890(5) 0.2831(6) 0.0390(13) Uani 1 1 d . . . . .
C21 C 0.5748(8) 0.1661(6) 0.4654(7) 0.0529(17) Uani 1 1 d . . . . .
H21A H 0.655759 0.182428 0.492503 0.079 Uiso 1 1 calc R U . . .
H21B H 0.584134 0.102445 0.415566 0.079 Uiso 1 1 calc R U . . .
H21C H 0.512968 0.147743 0.528448 0.079 Uiso 1 1 calc R U . . .
C20 C 1.2557(8) 0.5005(8) 0.8945(7) 0.061(2) Uani 1 1 d . . . . .
H20 H 1.331314 0.541629 0.895005 0.073 Uiso 1 1 calc R U . . .
C10 C 0.6449(8) 1.0830(7) 0.1399(7) 0.0531(17) Uani 1 1 d . . . . .
H10 H 0.561013 1.065467 0.167865 0.064 Uiso 1 1 calc R U . . .
C8 C 0.8803(9) 1.1385(7) 0.0463(8) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.961841 1.154827 0.011360 0.078 Uiso 1 1 calc R U . . .
C9 C 0.6697(10) 1.1771(7) 0.0697(8) 0.067(2) Uani 1 1 d . . . . .
H9 H 0.600776 1.223042 0.054622 0.081 Uiso 1 1 calc R U . . .
C11 C 1.0159(8) 0.7093(6) 0.6715(7) 0.0517(17) Uani 1 1 d . . . . .
H11A H 1.097768 0.712897 0.627465 0.078 Uiso 1 1 calc R U . . .
H11B H 1.026508 0.722427 0.749604 0.078 Uiso 1 1 calc R U . . .
H11C H 0.960228 0.766504 0.644344 0.078 Uiso 1 1 calc R U . . .
C5 C 0.8979(8) 0.9446(7) 0.3845(7) 0.0582(19) Uani 1 1 d . . . . .
H5A H 0.920033 0.903823 0.450821 0.087 Uiso 1 1 calc R U . . .
H5B H 0.866440 1.019024 0.405268 0.087 Uiso 1 1 calc R U . . .
H5C H 0.972434 0.952025 0.330814 0.087 Uiso 1 1 calc R U . . .
C15 C 0.8677(9) 0.2914(7) 0.7015(8) 0.062(2) Uani 1 1 d . . . . .
H15A H 0.804842 0.284326 0.765946 0.093 Uiso 1 1 calc R U . . .
H15B H 0.945405 0.254099 0.718051 0.093 Uiso 1 1 calc R U . . .
H15C H 0.835901 0.256394 0.637452 0.093 Uiso 1 1 calc R U . . .
C17 C 1.0314(8) 0.3896(7) 0.8948(7) 0.060(2) Uani 1 1 d . . . . .
H17 H 0.954088 0.350318 0.899963 0.071 Uiso 1 1 calc R U . . .
C1 C 0.5394(8) 0.8098(7) 0.1550(7) 0.061(2) Uani 1 1 d . . . . .
H1A H 0.548342 0.735392 0.122780 0.091 Uiso 1 1 calc R U . . .
H1B H 0.551513 0.866896 0.095661 0.091 Uiso 1 1 calc R U . . .
H1C H 0.455339 0.817471 0.194285 0.091 Uiso 1 1 calc R U . . .
C25 C 0.3811(7) 0.4595(6) 0.2021(6) 0.0474(16) Uani 1 1 d . . . . .
H25A H 0.387384 0.539764 0.215212 0.071 Uiso 1 1 calc R U . . .
H25B H 0.292525 0.437733 0.207923 0.071 Uiso 1 1 calc R U . . .
H25C H 0.420797 0.443104 0.127727 0.071 Uiso 1 1 calc R U . . .
C16 C 1.1177(11) 0.3700(9) 0.9745(9) 0.082(3) Uani 1 1 d . . . . .
H16 H 1.094170 0.316903 1.032148 0.098 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 N6 1.850(5) . ?
Cu1 N1 1.857(5) . ?
Cu2 N5 1.861(5) . ?
Cu2 N4 1.862(5) . ?
Cu3 N3 1.849(5) . ?
Cu3 N2 1.855(6) . ?
N4 C14 1.345(8) . ?
N4 N3 1.374(7) . ?
N6 C24 1.350(7) . ?
N6 N5 1.384(7) . ?
N3 C12 1.339(7) . ?
N1 C2 1.338(8) . ?
N1 N2 1.383(7) . ?
N5 C22 1.345(8) . ?
N2 C4 1.332(9) . ?
C6 C7 1.396(10) . ?
C6 C10 1.400(10) . ?
C6 C3 1.463(8) . ?
C3 C4 1.389(9) . ?
C3 C2 1.397(9) . ?
C23 C24 1.392(9) . ?
C23 C22 1.408(8) . ?
C23 C28 1.484(8) . ?
N8 C16 1.306(12) . ?
N8 C20 1.349(11) . ?
N7 C9 1.332(13) . ?
N7 C8 1.327(12) . ?
C13 C12 1.395(9) . ?
C13 C14 1.408(8) . ?
C13 C18 1.475(8) . ?
C18 C17 1.380(10) . ?
C18 C19 1.400(9) . ?
C24 C25 1.496(9) . ?
C14 C15 1.481(10) . ?
C19 C20 1.370(10) . ?
C19 H19 0.9300 . ?
C4 C5 1.508(9) . ?
C29 C28 1.376(10) . ?
C29 C30 1.383(10) . ?
C29 H29 0.9300 . ?
C27 C26 1.371(10) . ?
C27 C28 1.409(9) . ?
C27 H27 0.9300 . ?
C30 N9 1.336(12) . ?
C30 H30 0.9300 . ?
C7 C8 1.387(11) . ?
C7 H7 0.9300 . ?
C22 C21 1.476(10) . ?
C2 C1 1.496(9) . ?
N9 C26 1.309(12) . ?
C26 H26 0.9300 . ?
C12 C11 1.486(9) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20 0.9300 . ?
C10 C9 1.377(11) . ?
C10 H10 0.9300 . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 C16 1.389(11) . ?
C17 H17 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C16 H16 0.9300 . ?

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
N6 Cu1 N1 175.1(3) . . ?
N5 Cu2 N4 177.9(3) . . ?
N3 Cu3 N2 177.5(3) . . ?
C14 N4 N3 108.9(5) . . ?
C14 N4 Cu2 131.4(4) . . ?
N3 N4 Cu2 119.5(4) . . ?
C24 N6 N5 108.0(5) . . ?
C24 N6 Cu1 130.8(5) . . ?
N5 N6 Cu1 120.8(4) . . ?
C12 N3 N4 108.2(5) . . ?
C12 N3 Cu3 131.4(4) . . ?
N4 N3 Cu3 120.4(4) . . ?
C2 N1 N2 107.9(5) . . ?
C2 N1 Cu1 131.7(4) . . ?
N2 N1 Cu1 119.9(4) . . ?
C22 N5 N6 108.7(5) . . ?
C22 N5 Cu2 133.4(4) . . ?
N6 N5 Cu2 117.8(4) . . ?
C4 N2 N1 108.0(5) . . ?
C4 N2 Cu3 133.7(5) . . ?
N1 N2 Cu3 117.8(4) . . ?
C7 C6 C10 115.8(6) . . ?
C7 C6 C3 121.6(6) . . ?
C10 C6 C3 122.6(6) . . ?
C4 C3 C2 104.8(6) . . ?
C4 C3 C6 127.5(6) . . ?
C2 C3 C6 127.6(6) . . ?
C24 C23 C22 105.8(5) . . ?
C24 C23 C28 127.6(6) . . ?
C22 C23 C28 126.6(6) . . ?
C16 N8 C20 114.9(7) . . ?
C9 N7 C8 115.1(7) . . ?
C12 C13 C14 105.3(5) . . ?
C12 C13 C18 128.3(5) . . ?
C14 C13 C18 126.4(6) . . ?
C17 C18 C19 115.6(6) . . ?
C17 C18 C13 122.4(6) . . ?
C19 C18 C13 122.0(6) . . ?
N6 C24 C23 109.0(5) . . ?
N6 C24 C25 119.2(6) . . ?
C23 C24 C25 131.7(6) . . ?
N4 C14 C13 108.2(5) . . ?
N4 C14 C15 119.9(6) . . ?
C13 C14 C15 131.8(6) . . ?
C20 C19 C18 120.4(7) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N2 C4 C3 109.9(6) . . ?
N2 C4 C5 120.8(6) . . ?
C3 C4 C5 129.1(6) . . ?
C28 C29 C30 120.1(7) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C26 C27 C28 118.6(8) . . ?
C26 C27 H27 120.7 . . ?
C28 C27 H27 120.7 . . ?
N9 C30 C29 124.4(8) . . ?
N9 C30 H30 117.8 . . ?
C29 C30 H30 117.8 . . ?
C8 C7 C6 119.1(8) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
N5 C22 C23 108.4(6) . . ?
N5 C22 C21 119.4(5) . . ?
C23 C22 C21 132.2(6) . . ?
N1 C2 C3 109.4(5) . . ?
N1 C2 C1 120.6(6) . . ?
C3 C2 C1 129.9(6) . . ?
C26 N9 C30 114.8(7) . . ?
N9 C26 C27 126.3(8) . . ?
N9 C26 H26 116.8 . . ?
C27 C26 H26 116.8 . . ?
N3 C12 C13 109.4(5) . . ?
N3 C12 C11 119.6(6) . . ?
C13 C12 C11 131.1(6) . . ?
C29 C28 C27 115.8(6) . . ?
C29 C28 C23 121.9(6) . . ?
C27 C28 C23 122.2(6) . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N8 C20 C19 123.8(7) . . ?
N8 C20 H20 118.1 . . ?
C19 C20 H20 118.1 . . ?
C9 C10 C6 119.9(8) . . ?
C9 C10 H10 120.0 . . ?
C6 C10 H10 120.0 . . ?
N7 C8 C7 125.3(8) . . ?
N7 C8 H8 117.4 . . ?
C7 C8 H8 117.4 . . ?
N7 C9 C10 124.7(8) . . ?
N7 C9 H9 117.7 . . ?
C10 C9 H9 117.7 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
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 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C18 C17 C16 119.2(7) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
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 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N8 C16 C17 125.9(8) . . ?
N8 C16 H16 117.0 . . ?
C17 C16 H16 117.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C14 N4 N3 C12 0.7(8) . . . . ?
Cu2 N4 N3 C12 175.7(5) . . . . ?
C14 N4 N3 Cu3 180.0(5) . . . . ?
Cu2 N4 N3 Cu3 -5.1(7) . . . . ?
C24 N6 N5 C22 -1.0(7) . . . . ?
Cu1 N6 N5 C22 -174.5(5) . . . . ?
C24 N6 N5 Cu2 177.6(5) . . . . ?
Cu1 N6 N5 Cu2 4.1(7) . . . . ?
C2 N1 N2 C4 -1.4(8) . . . . ?
Cu1 N1 N2 C4 171.2(5) . . . . ?
C2 N1 N2 Cu3 -174.7(5) . . . . ?
Cu1 N1 N2 Cu3 -2.0(7) . . . . ?
C7 C6 C3 C4 46.5(11) . . . . ?
C10 C6 C3 C4 -135.7(8) . . . . ?
C7 C6 C3 C2 -129.0(8) . . . . ?
C10 C6 C3 C2 48.8(11) . . . . ?
C12 C13 C18 C17 147.2(8) . . . . ?
C14 C13 C18 C17 -31.7(11) . . . . ?
C12 C13 C18 C19 -31.3(11) . . . . ?
C14 C13 C18 C19 149.9(7) . . . . ?
N5 N6 C24 C23 2.1(7) . . . . ?
Cu1 N6 C24 C23 174.7(5) . . . . ?
N5 N6 C24 C25 -177.5(6) . . . . ?
Cu1 N6 C24 C25 -4.9(10) . . . . ?
C22 C23 C24 N6 -2.4(7) . . . . ?
C28 C23 C24 N6 176.7(6) . . . . ?
C22 C23 C24 C25 177.2(7) . . . . ?
C28 C23 C24 C25 -3.7(12) . . . . ?
N3 N4 C14 C13 -1.6(8) . . . . ?
Cu2 N4 C14 C13 -175.7(5) . . . . ?
N3 N4 C14 C15 179.8(7) . . . . ?
Cu2 N4 C14 C15 5.6(11) . . . . ?
C12 C13 C14 N4 1.7(8) . . . . ?
C18 C13 C14 N4 -179.2(6) . . . . ?
C12 C13 C14 C15 -179.8(8) . . . . ?
C18 C13 C14 C15 -0.7(13) . . . . ?
C17 C18 C19 C20 2.3(12) . . . . ?
C13 C18 C19 C20 -179.2(7) . . . . ?
N1 N2 C4 C3 0.9(8) . . . . ?
Cu3 N2 C4 C3 172.6(6) . . . . ?
N1 N2 C4 C5 176.7(7) . . . . ?
Cu3 N2 C4 C5 -11.5(12) . . . . ?
C2 C3 C4 N2 0.0(8) . . . . ?
C6 C3 C4 N2 -176.3(7) . . . . ?
C2 C3 C4 C5 -175.4(8) . . . . ?
C6 C3 C4 C5 8.3(13) . . . . ?
C28 C29 C30 N9 -1.6(14) . . . . ?
C10 C6 C7 C8 -0.4(11) . . . . ?
C3 C6 C7 C8 177.5(7) . . . . ?
N6 N5 C22 C23 -0.5(8) . . . . ?
Cu2 N5 C22 C23 -178.7(5) . . . . ?
N6 N5 C22 C21 177.6(6) . . . . ?
Cu2 N5 C22 C21 -0.7(11) . . . . ?
C24 C23 C22 N5 1.7(8) . . . . ?
C28 C23 C22 N5 -177.3(6) . . . . ?
C24 C23 C22 C21 -176.0(8) . . . . ?
C28 C23 C22 C21 4.9(12) . . . . ?
N2 N1 C2 C3 1.5(8) . . . . ?
Cu1 N1 C2 C3 -170.0(5) . . . . ?
N2 N1 C2 C1 178.8(7) . . . . ?
Cu1 N1 C2 C1 7.3(12) . . . . ?
C4 C3 C2 N1 -0.9(8) . . . . ?
C6 C3 C2 N1 175.4(7) . . . . ?
C4 C3 C2 C1 -178.0(8) . . . . ?
C6 C3 C2 C1 -1.7(14) . . . . ?
C29 C30 N9 C26 0.8(14) . . . . ?
C30 N9 C26 C27 -0.2(15) . . . . ?
C28 C27 C26 N9 0.4(14) . . . . ?
N4 N3 C12 C13 0.4(8) . . . . ?
Cu3 N3 C12 C13 -178.7(5) . . . . ?
N4 N3 C12 C11 -179.1(6) . . . . ?
Cu3 N3 C12 C11 1.8(10) . . . . ?
C14 C13 C12 N3 -1.3(7) . . . . ?
C18 C13 C12 N3 179.6(6) . . . . ?
C14 C13 C12 C11 178.1(8) . . . . ?
C18 C13 C12 C11 -1.0(12) . . . . ?
C30 C29 C28 C27 1.6(11) . . . . ?
C30 C29 C28 C23 -178.8(7) . . . . ?
C26 C27 C28 C29 -1.1(11) . . . . ?
C26 C27 C28 C23 179.4(7) . . . . ?
C24 C23 C28 C29 -152.1(7) . . . . ?
C22 C23 C28 C29 26.8(11) . . . . ?
C24 C23 C28 C27 27.5(11) . . . . ?
C22 C23 C28 C27 -153.6(7) . . . . ?
C16 N8 C20 C19 -4.1(15) . . . . ?
C18 C19 C20 N8 1.2(14) . . . . ?
C7 C6 C10 C9 -2.3(11) . . . . ?
C3 C6 C10 C9 179.8(8) . . . . ?
C9 N7 C8 C7 -3.1(14) . . . . ?
C6 C7 C8 N7 3.4(14) . . . . ?
C8 N7 C9 C10 0.1(14) . . . . ?
C6 C10 C9 N7 2.6(14) . . . . ?
C19 C18 C17 C16 -2.8(13) . . . . ?
C13 C18 C17 C16 178.7(9) . . . . ?
C20 N8 C16 C17 3.6(18) . . . . ?
C18 C17 C16 N8 -0.2(18) . . . . ?

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.761
_refine_diff_density_rms         0.193

