# Supplementary Information (SI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_R_HL1
_database_code_depnum_ccdc_archive 'CCDC 2378497'
loop_
_audit_author_name
_audit_author_address
'Guo-Quan HUANG'
;Jinan University
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 N3 O'
_chemical_formula_sum            'C12 H13 N3 O'
_chemical_formula_weight         215.25
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C N H O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.3639(3)
_cell_length_b                   5.08840(10)
_cell_length_c                   11.5646(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.300(3)
_cell_angle_gamma                90
_cell_volume                     547.69(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5775
_cell_measurement_temperature    100.01(16)
_cell_measurement_theta_max      77.3660
_cell_measurement_theta_min      3.7970
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80222
_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            colorless
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0430
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9080
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.453
_diffrn_reflns_theta_min         3.846
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(16)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00  75.00   0.50    0.50    --   -2.20  38.00-150.00   56
  2  ω    -27.00  -1.00   0.50    0.50    --   -2.20 -38.00 150.00   52
  3  ω    -48.00 -17.00   0.50    0.50    --   -2.20 -77.00 -90.00   62
  4  ω    -92.00 -33.00   0.50    0.50    --   -2.20 -19.00  90.00  118
  5  ω    -45.00   1.00   0.50    0.50    --   -2.20 -77.00-150.00   92
  6  ω    -20.00  29.00   0.50    0.50    --   -2.20 -77.00-120.00   98
  7  ω    -31.00   7.00   0.50    0.50    --   -2.20  19.00-180.00   76
  8  ω    -29.00   3.00   0.50    0.50    --   -2.20  19.00   0.00   64
  9  ω     47.00  85.00   0.50    0.50    --   -2.20  38.00-120.00   76
 10  ω     -7.00  25.00   0.50    0.50    --   -2.20 -19.00  90.00   64
 11  ω     44.00  70.00   0.50    0.50    --   -2.20  19.00   0.00   52
 12  ω     33.00  64.00   0.50    0.50    --   -2.20  19.00-180.00   62
 13  ω    -17.00   8.00   0.50    0.50    --   -2.20 -38.00  60.00   50
 14  ω    -22.00  18.00   0.50    0.50    --   -2.20  38.00-120.00   80
 15  ω    -92.00 -67.00   0.50    0.50    --   -2.20 -38.00 150.00   50
 16  ω    -19.00  46.00   0.50    0.50    --    2.20  38.00  30.00  130
 17  ω     53.00  79.00   0.50    0.50    --    2.20  38.00  30.00   52
 18  ω    -67.00 -42.00   0.50    0.50    --    2.20 -57.00 120.00   50
 19  ω    168.00 194.00   0.50    0.50    --  106.30  57.00  60.00   52
 20  ω     82.00 109.00   0.50    0.50    --  106.30  57.00-120.00   54
 21  ω     78.00 111.00   0.50    0.50    --  106.30  70.00 -70.38   66
 22  ω     77.00 103.00   0.50    0.50    --  106.30  77.00  60.00   52
 23  ω     87.00 116.00   0.50    0.50    --  106.30  38.00-120.00   58
 24  ω     82.00 108.00   0.50    0.50    --  106.30  82.00  60.00   52
 25  ω     78.00 105.00   0.50    0.50    --  106.30  77.00 -90.00   54
 26  ω    120.00 196.00   0.50    0.50    --  106.30  72.00-166.99  152
 27  ω     88.00 155.00   0.50    0.50    --  106.30  38.00  60.00  134
 28  ω     84.00 109.00   0.50    0.50    --  106.30  57.00  60.00   50
 29  ω    146.00 194.00   0.50    0.50    --  106.30  38.00 -30.00   96
 30  ω     37.00  69.00   0.50    0.50    --  106.30 -77.00-150.00   64
 31  ω     76.00 102.00   0.50    0.50    --  106.30  73.00  13.61   52
 32  ω    122.00 148.00   0.50    0.50    --  106.30  57.00 150.00   52
 33  ω    147.00 173.00   0.50    0.50    --  106.30  77.00 -60.00   52
 34  ω     86.00 116.00   0.50    0.50    --  106.30  57.00 150.00   60
 35  ω     85.00 145.00   0.50    0.50    --  106.30  38.00  30.00  120
 36  ω     85.00 147.00   0.50    0.50    --  106.30  38.00 -90.00  124
 37  ω     17.00 131.00   0.50    0.50    --  106.30 -82.00 -60.00  228
 38  ω     77.00 105.00   0.50    0.50    --  106.30  72.00-166.99   56
 39  ω     85.00 118.00   0.50    0.50    --  106.30  38.00-150.00   66
 40  ω    163.00 189.00   0.50    0.50    --  106.30  57.00 -90.00   52
 41  ω     90.00 184.00   0.50    0.50    --  106.30  38.00-180.00  188
 42  ω     77.00 105.00   0.50    0.50    --  106.30  77.00 -60.00   56
 43  ω     85.00 123.00   0.50    0.50    --  106.30  38.00 120.00   76
 44  ω     76.00 102.00   0.50    0.50    --  106.30  77.00  30.00   52
 45  ω     52.00 110.00   0.50    0.50    --  106.30 -77.00  60.00  116
 46  ω     89.00 127.00   0.50    0.50    --  106.30  38.00 -60.00   76
 47  ω     82.00 108.00   0.50    0.50    --  106.30  57.00 -90.00   52
 48  ω     77.00 103.00   0.50    0.50    --  106.30  76.00 165.68   52
 49  ω     76.00 101.00   0.50    0.50    --  106.30  77.00 120.00   50
 50  ω    132.00 195.00   0.50    0.50    --  106.30  77.00 120.00  126
 51  ω     18.00 140.00   0.50    0.50    --  106.30 -82.00 120.00  244
 52  ω     79.00 106.00   0.50    0.50    --  106.30  77.00 150.00   54
 53  ω     75.00 109.00   0.50    0.50    --  106.30 -77.00-150.00   68
 54  ω    139.00 164.00   0.50    0.50    --  106.30  70.00 -70.38   50
 55  ω    159.00 185.00   0.50    0.50    --  106.30  73.00  13.61   52
 56  ω     86.00 118.00   0.50    0.50    --  106.30  38.00 150.00   64
 57  ω     78.00 104.00   0.50    0.50    --  106.30  77.00  90.00   52
 58  ω     96.00 142.00   0.50    0.50    --  106.30  38.00 -30.00   92
 59  ω    158.00 184.00   0.50    0.50    --  106.30  50.00  -9.63   52
 60  ω     85.00 128.00   0.50    0.50    --  106.30  38.00   0.00   86
 61  ω     92.00 152.00   0.50    0.50    --  106.30  38.00  90.00  120
 62  ω     86.00 112.00   0.50    0.50    --  106.30  50.00  -9.63   52
;
_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      -0.1174802000
_diffrn_orient_matrix_UB_12      -0.1950611000
_diffrn_orient_matrix_UB_13      -0.0483800000
_diffrn_orient_matrix_UB_21      0.0033774000
_diffrn_orient_matrix_UB_22      0.1166993000
_diffrn_orient_matrix_UB_23      -0.1226233000
_diffrn_orient_matrix_UB_31      0.1165550000
_diffrn_orient_matrix_UB_32      -0.1998953000
_diffrn_orient_matrix_UB_33      -0.0243283000
_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         0.764
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.949
_reflns_number_gt                2166
_reflns_number_total             2284
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.148
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.041
_refine_ls_abs_structure_details 
;
 Flack x determined using 898 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.15(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2284
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0356
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0507P)²+0.1258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1011
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00A(H00A)
1.b Aromatic/amide H refined with riding coordinates:
 N002(H002), N004(H004), C005(H005), C009(H009), C00C(H00E), C00D(H00F),
 C00E(H00G), C00F(H00H), C00G(H00I)
1.c Idealised Me refined as rotating group:
 C00B(H00B,H00C,H00D)
;
_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
O001 O 0.49284(17) 0.7997(3) 0.81449(14) 0.0259(4) Uani 1 1 d . . . . .
N002 N 0.4208(2) 0.3738(4) 0.81502(17) 0.0232(4) Uani 1 1 d . . . . .
H002 H 0.444741 0.211143 0.834295 0.028 Uiso 1 1 calc R U . . .
N003 N 0.9077(2) 0.4884(4) 0.92137(17) 0.0245(4) Uani 1 1 d . . . . .
N004 N 0.85272(19) 0.2682(4) 0.96649(16) 0.0229(4) Uani 1 1 d . . . . .
H004 H 0.905015 0.148263 1.006254 0.028 Uiso 1 1 calc R U . . .
C005 C 0.7092(2) 0.2557(5) 0.94315(19) 0.0223(5) Uani 1 1 d . . . . .
H005 H 0.648703 0.119268 0.965542 0.027 Uiso 1 1 calc R U . . .
C006 C 0.5205(2) 0.5647(4) 0.83373(18) 0.0214(5) Uani 1 1 d . . . . .
C007 C 0.6659(2) 0.4790(5) 0.88030(18) 0.0210(4) Uani 1 1 d . . . . .
C008 C 0.2657(2) 0.4773(5) 0.6330(2) 0.0245(5) Uani 1 1 d . . . . .
C009 C 0.7947(3) 0.6144(4) 0.8696(2) 0.0232(5) Uani 1 1 d . . . . .
H009 H 0.799913 0.777012 0.829858 0.028 Uiso 1 1 calc R U . . .
C00A C 0.2740(2) 0.4287(4) 0.7637(2) 0.0227(5) Uani 1 1 d . . . . .
H00A H 0.239656 0.590338 0.801265 0.027 Uiso 1 1 calc R U . . .
C00B C 0.1797(3) 0.2000(5) 0.7922(2) 0.0269(5) Uani 1 1 d . . . . .
H00B H 0.216431 0.037070 0.761347 0.040 Uiso 1 1 calc R U . . .
H00C H 0.081080 0.230245 0.756994 0.040 Uiso 1 1 calc R U . . .
H00D H 0.180814 0.185251 0.876828 0.040 Uiso 1 1 calc R U . . .
C00C C 0.3537(3) 0.3429(6) 0.5642(2) 0.0335(6) Uani 1 1 d . . . . .
H00E H 0.420932 0.217958 0.598562 0.040 Uiso 1 1 calc R U . . .
C00D C 0.1658(3) 0.6534(6) 0.5805(2) 0.0379(6) Uani 1 1 d . . . . .
H00F H 0.102399 0.742476 0.625906 0.046 Uiso 1 1 calc R U . . .
C00E C 0.3440(3) 0.3905(7) 0.4449(3) 0.0446(8) Uani 1 1 d . . . . .
H00G H 0.404224 0.296771 0.398346 0.054 Uiso 1 1 calc R U . . .
C00F C 0.1581(4) 0.7003(6) 0.4615(3) 0.0514(9) Uani 1 1 d . . . . .
H00H H 0.089896 0.822522 0.426308 0.062 Uiso 1 1 calc R U . . .
C00G C 0.2484(4) 0.5712(7) 0.3943(2) 0.0491(9) Uani 1 1 d . . . . .
H00I H 0.244346 0.607120 0.313442 0.059 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
O001 C006 1.238(3) . ?
N002 H002 0.8800 . ?
N002 C006 1.348(3) . ?
N002 C00A 1.463(3) . ?
N003 N004 1.361(3) . ?
N003 C009 1.323(3) . ?
N004 H004 0.8800 . ?
N004 C005 1.343(3) . ?
C005 H005 0.9500 . ?
C005 C007 1.385(3) . ?
C006 C007 1.475(3) . ?
C007 C009 1.406(3) . ?
C008 C00A 1.524(3) . ?
C008 C00C 1.388(4) . ?
C008 C00D 1.387(4) . ?
C009 H009 0.9500 . ?
C00A H00A 1.0000 . ?
C00A C00B 1.519(3) . ?
C00B H00B 0.9800 . ?
C00B H00C 0.9800 . ?
C00B H00D 0.9800 . ?
C00C H00E 0.9500 . ?
C00C C00E 1.394(4) . ?
C00D H00F 0.9500 . ?
C00D C00F 1.390(4) . ?
C00E H00G 0.9500 . ?
C00E C00G 1.369(5) . ?
C00F H00H 0.9500 . ?
C00F C00G 1.376(5) . ?
C00G H00I 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C006 N002 H002 119.0 . . ?
C006 N002 C00A 122.1(2) . . ?
C00A N002 H002 119.0 . . ?
C009 N003 N004 104.79(18) . . ?
N003 N004 H004 124.0 . . ?
C005 N004 N003 111.98(19) . . ?
C005 N004 H004 124.0 . . ?
N004 C005 H005 126.4 . . ?
N004 C005 C007 107.2(2) . . ?
C007 C005 H005 126.4 . . ?
O001 C006 N002 122.6(2) . . ?
O001 C006 C007 121.2(2) . . ?
N002 C006 C007 116.2(2) . . ?
C005 C007 C006 129.7(2) . . ?
C005 C007 C009 104.13(19) . . ?
C009 C007 C006 126.1(2) . . ?
C00C C008 C00A 121.3(2) . . ?
C00D C008 C00A 119.9(2) . . ?
C00D C008 C00C 118.8(2) . . ?
N003 C009 C007 111.9(2) . . ?
N003 C009 H009 124.0 . . ?
C007 C009 H009 124.0 . . ?
N002 C00A C008 112.15(18) . . ?
N002 C00A H00A 108.3 . . ?
N002 C00A C00B 107.96(18) . . ?
C008 C00A H00A 108.3 . . ?
C00B C00A C008 111.85(19) . . ?
C00B C00A H00A 108.3 . . ?
C00A C00B H00B 109.5 . . ?
C00A C00B H00C 109.5 . . ?
C00A C00B H00D 109.5 . . ?
H00B C00B H00C 109.5 . . ?
H00B C00B H00D 109.5 . . ?
H00C C00B H00D 109.5 . . ?
C008 C00C H00E 119.9 . . ?
C008 C00C C00E 120.2(3) . . ?
C00E C00C H00E 119.9 . . ?
C008 C00D H00F 119.9 . . ?
C008 C00D C00F 120.3(3) . . ?
C00F C00D H00F 119.9 . . ?
C00C C00E H00G 119.7 . . ?
C00G C00E C00C 120.6(3) . . ?
C00G C00E H00G 119.7 . . ?
C00D C00F H00H 119.7 . . ?
C00G C00F C00D 120.5(3) . . ?
C00G C00F H00H 119.7 . . ?
C00E C00G C00F 119.5(3) . . ?
C00E C00G H00I 120.2 . . ?
C00F C00G H00I 120.2 . . ?

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
O001 C006 C007 C005 155.5(2) . . . . ?
O001 C006 C007 C009 -24.3(4) . . . . ?
N002 C006 C007 C005 -23.8(3) . . . . ?
N002 C006 C007 C009 156.4(2) . . . . ?
N003 N004 C005 C007 -0.5(2) . . . . ?
N004 N003 C009 C007 0.0(3) . . . . ?
N004 C005 C007 C006 -179.4(2) . . . . ?
N004 C005 C007 C009 0.5(2) . . . . ?
C005 C007 C009 N003 -0.3(3) . . . . ?
C006 N002 C00A C008 75.3(3) . . . . ?
C006 N002 C00A C00B -161.0(2) . . . . ?
C006 C007 C009 N003 179.5(2) . . . . ?
C008 C00C C00E C00G 0.4(4) . . . . ?
C008 C00D C00F C00G 0.6(5) . . . . ?
C009 N003 N004 C005 0.3(2) . . . . ?
C00A N002 C006 O001 3.8(3) . . . . ?
C00A N002 C006 C007 -176.89(19) . . . . ?
C00A C008 C00C C00E 179.9(2) . . . . ?
C00A C008 C00D C00F 179.6(3) . . . . ?
C00C C008 C00A N002 35.0(3) . . . . ?
C00C C008 C00A C00B -86.4(3) . . . . ?
C00C C008 C00D C00F -2.2(4) . . . . ?
C00C C00E C00G C00F -2.1(5) . . . . ?
C00D C008 C00A N002 -146.8(2) . . . . ?
C00D C008 C00A C00B 91.8(3) . . . . ?
C00D C008 C00C C00E 1.7(4) . . . . ?
C00D C00F C00G C00E 1.6(5) . . . . ?

_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 4.161
_oxdiff_exptl_absorpt_empirical_full_min 0.686
####################################################################### 
# 
# 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_R_1
_database_code_depnum_ccdc_archive 'CCDC 2378501'
loop_
_audit_author_name
_audit_author_address
'Guo-Quan HUANG'
;Jinan University
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C36 H36 Cu3 N9 O3), C2 H6 O, C2 H5 O'
_chemical_formula_sum            'C112 H119 Cu9 N27 O11'
_chemical_formula_weight         2591.19
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.09800(10)
_cell_length_b                   19.5551(3)
_cell_length_c                   33.1683(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.6660(10)
_cell_angle_gamma                90
_cell_volume                     5848.31(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    47181
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      78.1810
_cell_measurement_theta_min      2.7360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.305
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72603
_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            ?
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2658
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1268
_diffrn_reflns_av_unetI/netI     0.0755
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            60856
_diffrn_reflns_point_group_measured_fraction_full 0.944
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.922
_diffrn_reflns_theta_min         3.513
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  29.00   0.50    1.15    --   -2.20  66.00   9.00   50
  2  ω    -33.00  -8.00   0.50    1.15    --    2.20 -66.00-124.00   50
  3  ω     -4.00  87.00   0.50    1.15    --    2.20  66.00   9.00  182
  4  ω    118.00 144.00   0.50    4.62    --  106.30  66.00   9.00   52
  5  ω    100.00 131.00   0.50    4.62    --  106.30 -66.00-124.00   62
  6  ω     38.00  76.00   0.50    4.62    --  106.30 -66.00-124.00   76
  7  ω    -37.00  29.00   0.50    1.15    --   -2.20 -82.00 -90.00  132
  8  ω    -35.00  32.00   0.50    1.15    --   -2.20  82.00  60.00  134
  9  ω     -3.00  28.00   0.50    1.15    --   -2.20 -82.00-150.00   62
 10  ω    -41.00 -15.00   0.50    1.15    --   -2.20 -66.00-124.00   52
 11  ω    -38.00  -8.00   0.50    1.15    --   -2.20 -82.00-150.00   60
 12  ω    -14.00  13.00   0.50    1.15    --    2.20  82.00 -90.00   54
 13  ω    -38.00  34.00   0.50    1.15    --    2.20 -82.00 -30.00  144
 14  ω    -39.00  36.00   0.50    1.15    --    2.20 -82.00-180.00  150
 15  ω     18.00  43.00   0.50    4.62    --  106.30 -82.00 120.00   50
 16  ω    105.00 195.00   0.50    4.62    --  106.30  19.00-150.00  180
 17  ω     18.00 138.00   0.50    4.62    --  106.30 -82.00-120.00  240
 18  ω     17.00 128.00   0.50    4.62    --  106.30 -38.00-120.00  222
 19  ω     47.00 133.00   0.50    4.62    --  106.30 -82.00 160.91  172
 20  ω     79.00 180.00   0.50    4.62    --  106.30  19.00 -30.00  202
 21  ω     49.00 136.00   0.50    4.62    --  106.30 -82.00 -60.00  174
 22  ω     91.00 140.00   0.50    4.62    --  106.30 -82.00   0.00   98
 23  ω     82.00 107.00   0.50    4.62    --  106.30 -82.00-150.00   50
 24  ω     33.00  71.00   0.50    4.62    --  106.30 -82.00   0.00   76
 25  ω     47.00  74.00   0.50    4.62    --  106.30 -82.00-150.00   54
 26  ω     19.00 137.00   0.50    4.62    --  106.30 -82.00  30.00  236
 27  ω     49.00 128.00   0.50    4.62    --  106.30 -82.00 120.00  158
 28  ω     21.00 134.00   0.50    4.62    --  106.30 -19.00  90.00  226
 29  ω     22.00  76.00   0.50    4.62    --  106.30 -82.00  60.00  108
 30  ω     83.00 110.00   0.50    4.62    --  106.30 -82.00  60.00   54
 31  ω     22.00  82.50   0.50    4.62    --  106.30 -38.00  30.00  121
;
_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      0.1223170000
_diffrn_orient_matrix_UB_12      -0.0488477000
_diffrn_orient_matrix_UB_13      0.0193312000
_diffrn_orient_matrix_UB_21      -0.0618187000
_diffrn_orient_matrix_UB_22      -0.0568177000
_diffrn_orient_matrix_UB_23      -0.0297126000
_diffrn_orient_matrix_UB_31      0.1020754000
_diffrn_orient_matrix_UB_32      0.0242613000
_diffrn_orient_matrix_UB_33      -0.0306764000
_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         0.790
_reflns_Friedel_fraction_full    0.889
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                20781
_reflns_number_total             22685
_reflns_odcompleteness_completeness 99.94
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.063
_refine_diff_density_min         -0.980
_refine_diff_density_rms         0.139
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1257
_refine_ls_number_reflns         22685
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0924
_refine_ls_R_factor_gt           0.0845
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0955P)²+28.0543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1946
_refine_ls_wR_factor_ref         0.2024
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.95(4)
 0.05(4)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Ternary CH refined with riding coordinates:
 C14(H14), C46(H46), C52(H52), C56(H56), C62(H62), C68(H68), C78(H78),
 C96(H96), C67(H67)
3.b Secondary CH2 refined with riding coordinates:
 C99(H99A,H99B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N6(H6), N8(H8), N10(H10), N12(H12), N14(H14A), N16(H16),
 C84(H84), C42(H42), N26(H26), C32(H32), C31(H31), C24(H24), C12(H12A),
 C25(H25), C5(H5), C41(H41), C57(H57), C40(H40), C35(H35), C94(H94), C22(H22),
 C86(H86), C36(H36), C72(H72), C48(H48), C11(H11), C66(H66), C69(H69), C89(H89),
  C83(H83), C53(H53), C7(H7), C47(H47), C95(H95), C79(H79), C90(H90), C29(H29),
 C50(H50), C59(H59), C19(H19), C2(H2), C33(H33), C82(H82), C37(H37), C110(H110),
  C87(H87), C21(H21), C65(H65), C112(H112), C108(H108), C45(H45), C55(H55),
 C109(H109), C27(H27), C23(H23), C91(H91), C13(H13), C49(H49), C39(H39),
 C76(H76), C101(H101), C93(H93), C97(H97), C61(H61), C81(H81), C103(H103),
 C51(H51), C43(H43), C100(H100), C85(H85), C105(H105)
3.d Fitted pentagon refined as free rotating group:
 N20(N27,C84,C20,C42), N2(C32,C26,C31,N11), N17(C24,C4,C12,N25), N9(N13,C25,
 C58,C5), C28(C41,N23,N18,C57), C44(C36,N5,N24,C72), C48(N22,N7,C11,C17),
 C29(N3,N19,C50,C30), C37(C77,C110,N15,N21)
3.e Fitted hexagon refined as free rotating group:
 C40(C35,C94,C22,C92,C86), C66(C69,C89,C74,C83,C53), C7(C71,C47,C95,C79,C90),
 C59(C19,C2,C33,C63,C82), C87(C21,C65,C70,C112,C108), C45(C55,C109,C27,C80,C23),
  C91(C13,C49,C39,C76,C106), C101(C93,C97,C61,C34,C81), C103(C51,C43,C104,C100,
 C85)
3.f Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C64(H64A,H64B,H64C), C88(H88A,H88B,H88C), C102(H10A,H10B,
 H10C), C15(H15A,H15B,H15C), C9(H9A,H9B,H9C), C73(H73A,H73B,H73C), C75(H75A,
 H75B,H75C), C3(H3A,H3B,H3C), C107(H10D,H10E,H10F), C111(H11A,H11B,H11C)
3.g Idealised tetrahedral OH refined as rotating group:
 O9(H9), O5(H5A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.96439(15) 0.54995(7) 0.29530(4) 0.0238(3) Uani 1 1 d . . . . .
Cu4 Cu 0.62351(15) 0.59200(8) 0.27394(4) 0.0254(3) Uani 1 1 d . . . . .
Cu6 Cu 1.22337(15) 0.56023(8) 0.20607(4) 0.0265(3) Uani 1 1 d . . . . .
Cu8 Cu 0.91982(15) 0.39426(8) 0.26260(4) 0.0250(3) Uani 1 1 d . . . . .
Cu9 Cu 0.87723(15) 0.51520(7) 0.19888(4) 0.0244(3) Uani 1 1 d . . . . .
Cu5 Cu 0.61959(15) 0.43451(8) 0.30315(4) 0.0257(3) Uani 1 1 d . . . . .
Cu3 Cu 1.30376(16) 0.49386(7) 0.29621(5) 0.0261(3) Uani 1 1 d . . . . .
Cu7 Cu 0.54097(15) 0.46729(7) 0.20910(4) 0.0250(3) Uani 1 1 d . . . . .
Cu2 Cu 1.21354(15) 0.39992(8) 0.21661(4) 0.0256(3) Uani 1 1 d . . . . .
O1 O 0.9161(9) 0.4170(4) 0.4528(2) 0.0348(17) Uani 1 1 d . . . . .
O4 O 1.1828(8) 0.8133(4) 0.2949(2) 0.0297(15) Uani 1 1 d . . . . .
O6 O 0.3991(7) 0.1618(4) 0.2547(2) 0.0271(14) Uani 1 1 d . . . . .
O8 O 0.8950(8) 0.4018(4) 0.0520(2) 0.0287(14) Uani 1 1 d . . . . .
O10 O 0.3586(8) 0.6898(4) 0.0948(2) 0.0320(16) Uani 1 1 d . . . . .
O11 O 0.6142(8) 0.2317(4) 0.1282(2) 0.0289(14) Uani 1 1 d . . . . .
O3 O 0.7644(8) 0.8065(4) 0.1842(2) 0.0317(16) Uani 1 1 d . . . . .
O7 O 0.6481(7) 0.6432(4) 0.4516(2) 0.0284(14) Uani 1 1 d . . . . .
O2 O 1.1730(8) 0.2371(4) 0.3800(2) 0.0309(15) Uani 1 1 d . . . . .
N1 N 0.9694(10) 0.5073(4) 0.0364(3) 0.0319(19) Uani 1 1 d . . . . .
H1 H 1.026828 0.542387 0.044301 0.038 Uiso 1 1 calc R U . . .
N4 N 0.9263(9) 0.8372(4) 0.2385(2) 0.0231(16) Uani 1 1 d . . . . .
H4 H 1.004030 0.824987 0.255731 0.028 Uiso 1 1 calc R U . . .
N6 N 0.4657(9) 0.1680(4) 0.1916(2) 0.0249(16) Uani 1 1 d . . . . .
H6 H 0.518539 0.189893 0.175341 0.030 Uiso 1 1 calc R U . . .
O9 O 0.3625(9) 0.6599(4) 0.4172(2) 0.0380(18) Uani 1 1 d . . . . .
H9 H 0.454783 0.660099 0.424060 0.057 Uiso 1 1 calc R U . . .
N8 N 0.7653(9) 0.5420(4) 0.4675(2) 0.0254(16) Uani 1 1 d . . . . .
H8 H 0.825255 0.511156 0.459288 0.030 Uiso 1 1 calc R U . . .
N10 N 1.2955(9) 0.7755(4) 0.3550(2) 0.0244(16) Uani 1 1 d . . . . .
H10 H 1.352350 0.744183 0.368242 0.029 Uiso 1 1 calc R U . . .
C1 C 0.9679(11) 0.4538(5) 0.0613(3) 0.028(2) Uani 1 1 d . . . . .
N12 N 1.0205(9) 0.3182(4) 0.4339(3) 0.0281(17) Uani 1 1 d . . . . .
H12 H 1.081159 0.300555 0.418105 0.034 Uiso 1 1 calc R U . . .
N14 N 1.2534(9) 0.1724(4) 0.3308(3) 0.0252(16) Uani 1 1 d . . . . .
H14A H 1.310942 0.170729 0.311527 0.030 Uiso 1 1 calc R U . . .
N16 N 0.5191(9) 0.7663(4) 0.1273(2) 0.0287(18) Uani 1 1 d . . . . .
H16 H 0.595964 0.772558 0.146006 0.034 Uiso 1 1 calc R U . . .
O5 O 0.0921(10) 0.6442(4) 0.0579(3) 0.052(2) Uani 1 1 d . . . . .
H5A H 0.160833 0.653019 0.076695 0.078 Uiso 1 1 calc R U . . .
N20 N 1.1677(7) 0.5065(3) 0.16138(15) 0.0255(16) Uani 1 1 d G . . . .
N27 N 1.1713(7) 0.4341(3) 0.16504(14) 0.0283(17) Uani 1 1 d G . . . .
C84 C 1.1027(8) 0.4060(2) 0.12774(18) 0.028(2) Uani 1 1 d G . . . .
H84 H 1.089807 0.358706 0.121711 0.033 Uiso 1 1 calc R U . . .
C20 C 1.0568(7) 0.4610(3) 0.10103(14) 0.0268(19) Uani 1 1 d G . . . .
C42 C 1.0969(7) 0.5231(2) 0.12182(18) 0.0252(19) Uani 1 1 d G . . . .
H42 H 1.079539 0.567838 0.111135 0.030 Uiso 1 1 calc R U . . .
C6 C 0.6898(10) 0.2792(5) 0.1187(3) 0.0216(17) Uani 1 1 d . . . . .
C8 C 0.4541(10) 0.7052(5) 0.1236(3) 0.0250(19) Uani 1 1 d . . . . .
C10 C 0.8577(11) 0.7904(5) 0.2130(3) 0.0257(19) Uani 1 1 d . . . . .
N26 N 0.7149(9) 0.2912(5) 0.0801(2) 0.0283(17) Uani 1 1 d . . . . .
H26 H 0.780246 0.322452 0.075462 0.034 Uiso 1 1 calc R U . . .
C14 C 0.3910(12) 0.1033(5) 0.1776(3) 0.031(2) Uani 1 1 d . . . . .
H14 H 0.400536 0.070659 0.200981 0.038 Uiso 1 1 calc R U . . .
C16 C 0.9725(11) 0.3826(5) 0.4274(3) 0.027(2) Uani 1 1 d . . . . .
N2 N 0.9857(7) 0.4795(2) 0.33150(15) 0.0207(15) Uani 1 1 d G . . . .
C32 C 1.0020(7) 0.4773(3) 0.37466(15) 0.0241(18) Uani 1 1 d G . . . .
H32 H 1.022755 0.515150 0.392445 0.029 Uiso 1 1 calc R U . . .
C26 C 0.9817(7) 0.4085(3) 0.38656(13) 0.0222(18) Uani 1 1 d G . . . .
C31 C 0.9529(7) 0.3682(2) 0.35076(17) 0.026(2) Uani 1 1 d G . . . .
H31 H 0.935136 0.320368 0.349751 0.032 Uiso 1 1 calc R U . . .
N11 N 0.9553(7) 0.4121(3) 0.31673(12) 0.0254(17) Uani 1 1 d G . . . .
N17 N 0.6583(6) 0.5722(3) 0.32870(13) 0.0231(16) Uani 1 1 d G . . . .
C24 C 0.6845(7) 0.6127(2) 0.36447(17) 0.0221(18) Uani 1 1 d G . . . .
H24 H 0.697003 0.660925 0.365429 0.027 Uiso 1 1 calc R U . . .
C4 C 0.6889(7) 0.5684(3) 0.39855(12) 0.0255(19) Uani 1 1 d G . . . .
C12 C 0.6654(7) 0.5006(3) 0.38384(15) 0.0268(19) Uani 1 1 d G . . . .
H12A H 0.662732 0.460657 0.400044 0.032 Uiso 1 1 calc R U . . .
N25 N 0.6464(7) 0.5029(2) 0.34067(15) 0.0261(17) Uani 1 1 d G . . . .
C18 C 1.2494(9) 0.7676(5) 0.3156(3) 0.0233(18) Uani 1 1 d . . . . .
N9 N 1.3007(7) 0.5853(2) 0.28969(17) 0.0329(19) Uani 1 1 d G . . . .
N13 N 1.2684(7) 0.6156(3) 0.25061(14) 0.0229(15) Uani 1 1 d G . . . .
C25 C 1.2538(7) 0.6872(3) 0.25596(16) 0.0243(19) Uani 1 1 d G . . . .
H25 H 1.232244 0.720021 0.234883 0.029 Uiso 1 1 calc R U . . .
C58 C 1.2772(7) 0.7012(2) 0.29835(18) 0.0242(19) Uani 1 1 d G . . . .
C5 C 1.3062(8) 0.6382(3) 0.31919(13) 0.028(2) Uani 1 1 d G . . . .
H5 H 1.325792 0.632406 0.347847 0.034 Uiso 1 1 calc R U . . .
C28 C 0.4978(8) 0.6567(3) 0.15678(16) 0.027(2) Uani 1 1 d G . . . .
C41 C 0.5482(7) 0.6723(2) 0.19813(18) 0.0224(18) Uani 1 1 d G . . . .
H41 H 0.562656 0.716799 0.209426 0.027 Uiso 1 1 calc R U . . .
N23 N 0.5730(7) 0.6097(3) 0.21963(12) 0.0255(16) Uani 1 1 d G . . . .
N18 N 0.5380(7) 0.5553(2) 0.19157(16) 0.0250(16) Uani 1 1 d G . . . .
C57 C 0.4915(7) 0.5844(3) 0.15273(14) 0.0268(19) Uani 1 1 d G . . . .
H57 H 0.461486 0.559815 0.128316 0.032 Uiso 1 1 calc R U . . .
C38 C 0.4545(10) 0.1940(5) 0.2286(3) 0.0233(18) Uani 1 1 d . . . . .
C40 C 0.8117(7) 0.1265(4) 0.28035(19) 0.044(3) Uani 1 1 d G . . . .
H40 H 0.771230 0.143984 0.254514 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7196(5) 0.0959(5) 0.3053(2) 0.046(3) Uani 1 1 d G . . . .
H35 H 0.616087 0.092367 0.296507 0.055 Uiso 1 1 calc R U . . .
C94 C 0.7788(7) 0.0703(5) 0.3431(2) 0.049(3) Uani 1 1 d G . . . .
H94 H 0.715790 0.049344 0.360148 0.059 Uiso 1 1 calc R U . . .
C22 C 0.9302(7) 0.0754(4) 0.35596(18) 0.038(2) Uani 1 1 d G . . . .
H22 H 0.970637 0.057937 0.381797 0.046 Uiso 1 1 calc R U . . .
C92 C 1.0223(5) 0.1061(4) 0.3310(2) 0.032(2) Uani 1 1 d G . . . .
C86 C 0.9631(7) 0.1316(4) 0.29321(19) 0.035(2) Uani 1 1 d G . . . .
H86 H 1.026081 0.152577 0.276164 0.043 Uiso 1 1 calc R U . . .
C44 C 0.7601(7) 0.3275(3) 0.14853(15) 0.0240(19) Uani 1 1 d G . . . .
C36 C 0.7656(7) 0.3997(3) 0.14409(14) 0.0246(18) Uani 1 1 d G . . . .
H36 H 0.730274 0.424806 0.120246 0.029 Uiso 1 1 calc R U . . .
N5 N 0.8333(7) 0.4276(2) 0.18153(17) 0.0253(16) Uani 1 1 d G . . . .
N24 N 0.8696(6) 0.3728(3) 0.20911(13) 0.0222(15) Uani 1 1 d G . . . .
C72 C 0.8244(7) 0.3109(2) 0.18872(17) 0.0252(19) Uani 1 1 d G . . . .
H72 H 0.835200 0.266247 0.199993 0.030 Uiso 1 1 calc R U . . .
C46 C 0.8747(10) 0.9075(5) 0.2383(3) 0.0267(19) Uani 1 1 d . . . . .
H46 H 0.861795 0.924592 0.209589 0.032 Uiso 1 1 calc R U . . .
C48 C 0.4933(7) 0.3165(3) 0.20539(13) 0.0264(19) Uani 1 1 d G . . . .
H48 H 0.458073 0.311410 0.177276 0.032 Uiso 1 1 calc R U . . .
N22 N 0.5393(7) 0.3786(2) 0.22538(16) 0.0268(17) Uani 1 1 d G . . . .
N7 N 0.5837(6) 0.3638(3) 0.26715(14) 0.0200(15) Uani 1 1 d G . . . .
C11 C 0.5652(7) 0.2926(3) 0.27296(14) 0.0238(18) Uani 1 1 d G . . . .
H11 H 0.586390 0.268647 0.297997 0.029 Uiso 1 1 calc R U . . .
C17 C 0.5093(7) 0.2633(2) 0.23480(18) 0.0234(18) Uani 1 1 d G . . . .
C52 C 0.6352(11) 0.2531(5) 0.0458(3) 0.028(2) Uani 1 1 d . . . . .
H52 H 0.620897 0.205064 0.054803 0.033 Uiso 1 1 calc R U . . .
C54 C 1.2246(11) 0.2323(5) 0.3473(3) 0.0262(19) Uani 1 1 d . . . . .
C56 C 1.2517(11) 0.8367(5) 0.3768(3) 0.028(2) Uani 1 1 d . . . . .
H56 H 1.250909 0.876841 0.358137 0.034 Uiso 1 1 calc R U . . .
C60 C 0.7302(12) 0.2516(6) 0.0119(3) 0.031(2) Uani 1 1 d . . . . .
H60A H 0.755938 0.298503 0.005092 0.046 Uiso 1 1 calc R U . . .
H60B H 0.675460 0.229647 -0.012041 0.046 Uiso 1 1 calc R U . . .
H60C H 0.821149 0.225796 0.020753 0.046 Uiso 1 1 calc R U . . .
C62 C 0.8791(12) 0.5099(6) -0.0033(3) 0.032(2) Uani 1 1 d . . . . .
H62 H 0.873841 0.462364 -0.014567 0.038 Uiso 1 1 calc R U . . .
C64 C 1.2713(12) 0.0490(5) 0.3296(3) 0.035(2) Uani 1 1 d . . . . .
H64A H 1.264099 0.051187 0.299926 0.052 Uiso 1 1 calc R U . . .
H64B H 1.227171 0.006193 0.337606 0.052 Uiso 1 1 calc R U . . .
H64C H 1.375832 0.050824 0.341502 0.052 Uiso 1 1 calc R U . . .
C66 C 0.4514(6) 0.9136(4) 0.2829(2) 0.042(3) Uani 1 1 d G . . . .
H66 H 0.357957 0.914637 0.292682 0.050 Uiso 1 1 calc R U . . .
C69 C 0.5706(8) 0.8801(4) 0.3050(2) 0.047(3) Uani 1 1 d G . . . .
H69 H 0.558655 0.858226 0.329932 0.057 Uiso 1 1 calc R U . . .
C89 C 0.7073(7) 0.8786(4) 0.2907(2) 0.044(3) Uani 1 1 d G . . . .
H89 H 0.788789 0.855701 0.305778 0.053 Uiso 1 1 calc R U . . .
C74 C 0.7248(6) 0.9106(4) 0.2542(2) 0.027(2) Uani 1 1 d G . . . .
C83 C 0.6056(7) 0.9441(4) 0.2321(2) 0.041(3) Uani 1 1 d G . . . .
H83 H 0.617530 0.966000 0.207125 0.050 Uiso 1 1 calc R U . . .
C53 C 0.4689(6) 0.9456(4) 0.2464(3) 0.050(3) Uani 1 1 d G . . . .
H53 H 0.387395 0.968525 0.231278 0.060 Uiso 1 1 calc R U . . .
C68 C 0.4663(11) 0.8225(5) 0.1011(3) 0.0267(19) Uani 1 1 d . . . . .
H68 H 0.448802 0.805508 0.072413 0.032 Uiso 1 1 calc R U . . .
C78 C 0.9743(12) 0.2762(5) 0.4669(3) 0.031(2) Uani 1 1 d . . . . .
H78 H 0.987148 0.303610 0.492553 0.037 Uiso 1 1 calc R U . . .
C88 C 1.3668(12) 0.8499(6) 0.4138(3) 0.035(2) Uani 1 1 d . . . . .
H88A H 1.378936 0.808649 0.430706 0.052 Uiso 1 1 calc R U . . .
H88B H 1.333608 0.887765 0.429712 0.052 Uiso 1 1 calc R U . . .
H88C H 1.461833 0.861773 0.404771 0.052 Uiso 1 1 calc R U . . .
C96 C 1.1893(11) 0.1089(5) 0.3449(3) 0.028(2) Uani 1 1 d . . . . .
H96 H 1.206012 0.108374 0.375319 0.034 Uiso 1 1 calc R U . . .
C98 C 0.7011(10) 0.5877(5) 0.4408(3) 0.0239(18) Uani 1 1 d . . . . .
C102 C 0.4682(12) 0.0725(5) 0.1443(3) 0.033(2) Uani 1 1 d . . . . .
H10A H 0.471398 0.106106 0.122488 0.049 Uiso 1 1 calc R U . . .
H10B H 0.413824 0.031858 0.133294 0.049 Uiso 1 1 calc R U . . .
H10C H 0.569581 0.059496 0.155413 0.049 Uiso 1 1 calc R U . . .
C7 C 0.5422(7) 0.4500(4) 0.4919(2) 0.034(2) Uani 1 1 d G . . . .
H7 H 0.606714 0.429184 0.475253 0.041 Uiso 1 1 calc R U . . .
C71 C 0.5865(6) 0.5089(4) 0.5138(2) 0.033(2) Uani 1 1 d G . . . .
C47 C 0.4921(9) 0.5394(4) 0.5381(2) 0.046(3) Uani 1 1 d G . . . .
H47 H 0.522406 0.579577 0.553066 0.056 Uiso 1 1 calc R U . . .
C95 C 0.3535(8) 0.5111(5) 0.5407(3) 0.060(4) Uani 1 1 d G . . . .
H95 H 0.289049 0.531941 0.557338 0.073 Uiso 1 1 calc R U . . .
C79 C 0.3093(7) 0.4523(5) 0.5188(3) 0.056(4) Uani 1 1 d G . . . .
H79 H 0.214522 0.432927 0.520568 0.067 Uiso 1 1 calc R U . . .
C90 C 0.4036(8) 0.4217(4) 0.4945(2) 0.049(3) Uani 1 1 d G . . . .
H90 H 0.373353 0.381547 0.479526 0.059 Uiso 1 1 calc R U . . .
C29 C 1.2176(8) 0.2947(2) 0.28002(17) 0.0260(19) Uani 1 1 d G . . . .
H29 H 1.186252 0.257285 0.262695 0.031 Uiso 1 1 calc R U . . .
N3 N 1.2397(7) 0.3629(3) 0.26743(12) 0.0247(16) Uani 1 1 d G . . . .
N19 N 1.2864(6) 0.4025(2) 0.30268(16) 0.0237(16) Uani 1 1 d G . . . .
C50 C 1.2932(7) 0.3588(3) 0.33707(12) 0.026(2) Uani 1 1 d G . . . .
H50 H 1.321196 0.371879 0.364608 0.031 Uiso 1 1 calc R U . . .
C30 C 1.2507(8) 0.2922(3) 0.32306(17) 0.0241(19) Uani 1 1 d G . . . .
C59 C 0.8581(7) 0.8776(4) 0.3962(3) 0.048(3) Uani 1 1 d G . . . .
H59 H 0.791378 0.915212 0.393015 0.058 Uiso 1 1 calc R U . . .
C19 C 0.8155(6) 0.8167(4) 0.4128(2) 0.048(3) Uani 1 1 d G . . . .
H19 H 0.719735 0.812552 0.420963 0.057 Uiso 1 1 calc R U . . .
C2 C 0.9132(8) 0.7617(3) 0.4175(2) 0.044(3) Uani 1 1 d G . . . .
H2 H 0.884095 0.720000 0.428815 0.052 Uiso 1 1 calc R U . . .
C33 C 1.0534(7) 0.7677(3) 0.4055(2) 0.039(3) Uani 1 1 d G . . . .
H33 H 1.120100 0.730109 0.408718 0.047 Uiso 1 1 calc R U . . .
C63 C 1.0959(6) 0.8287(3) 0.3889(2) 0.028(2) Uani 1 1 d G . . . .
C82 C 0.9983(8) 0.8836(3) 0.3843(2) 0.037(2) Uani 1 1 d G . . . .
H82 H 1.027387 0.925321 0.372919 0.045 Uiso 1 1 calc R U . . .
C15 C 1.0725(13) 0.2131(6) 0.4730(4) 0.040(3) Uani 1 1 d . . . . .
H15A H 1.067214 0.187858 0.447343 0.060 Uiso 1 1 calc R U . . .
H15B H 1.038302 0.183791 0.493829 0.060 Uiso 1 1 calc R U . . .
H15C H 1.175177 0.227135 0.481795 0.060 Uiso 1 1 calc R U . . .
C67 C 0.7384(11) 0.5420(5) 0.5101(3) 0.029(2) Uani 1 1 d . . . . .
H67 H 0.736199 0.590527 0.519542 0.035 Uiso 1 1 calc R U . . .
C9 C 0.9914(12) 0.9515(5) 0.2634(3) 0.033(2) Uani 1 1 d . . . . .
H9A H 1.001815 0.936751 0.291911 0.049 Uiso 1 1 calc R U . . .
H9B H 0.960625 0.999514 0.261536 0.049 Uiso 1 1 calc R U . . .
H9C H 1.086622 0.946357 0.253009 0.049 Uiso 1 1 calc R U . . .
C73 C 0.9560(13) 0.5544(7) -0.0322(3) 0.042(3) Uani 1 1 d . . . . .
H73A H 0.966405 0.601081 -0.021435 0.063 Uiso 1 1 calc R U . . .
H73B H 0.896414 0.555041 -0.059055 0.063 Uiso 1 1 calc R U . . .
H73C H 1.054314 0.535555 -0.034478 0.063 Uiso 1 1 calc R U . . .
C37 C 0.8882(7) 0.6659(3) 0.19419(12) 0.0234(18) Uani 1 1 d G . . . .
H37 H 0.872174 0.670866 0.165443 0.028 Uiso 1 1 calc R U . . .
C77 C 0.8934(7) 0.7198(2) 0.22304(18) 0.0244(19) Uani 1 1 d G . . . .
C110 C 0.9196(7) 0.6906(3) 0.26253(14) 0.0242(19) Uani 1 1 d G . . . .
H110 H 0.928234 0.714891 0.287529 0.029 Uiso 1 1 calc R U . . .
N15 N 0.9305(7) 0.6186(3) 0.25809(14) 0.0256(17) Uani 1 1 d G . . . .
N21 N 0.9111(7) 0.6034(2) 0.21585(16) 0.0272(17) Uani 1 1 d G . . . .
C75 C 0.5857(12) 0.8781(6) 0.1040(4) 0.039(2) Uani 1 1 d . . . . .
H75A H 0.595306 0.899254 0.130972 0.059 Uiso 1 1 calc R U . . .
H75B H 0.557457 0.912953 0.083145 0.059 Uiso 1 1 calc R U . . .
H75C H 0.680645 0.857649 0.099626 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4302(6) 0.5779(4) -0.0002(2) 0.045(3) Uani 1 1 d G . . . .
H87 H 0.331131 0.593062 0.000111 0.054 Uiso 1 1 calc R U . . .
C21 C 0.5340(9) 0.5854(4) 0.03429(19) 0.052(3) Uani 1 1 d G . . . .
H21 H 0.505884 0.605727 0.058125 0.062 Uiso 1 1 calc R U . . .
C65 C 0.6789(8) 0.5632(4) 0.03387(16) 0.041(3) Uani 1 1 d G . . . .
H65 H 0.749824 0.568299 0.057424 0.049 Uiso 1 1 calc R U . . .
C70 C 0.7200(6) 0.5334(4) -0.00101(19) 0.031(2) Uani 1 1 d G . . . .
C112 C 0.6162(7) 0.5259(4) -0.03547(16) 0.037(2) Uani 1 1 d G . . . .
H112 H 0.644262 0.505541 -0.059306 0.045 Uiso 1 1 calc R U . . .
C108 C 0.4713(7) 0.5481(4) -0.03505(19) 0.044(3) Uani 1 1 d G . . . .
H108 H 0.400321 0.542968 -0.058606 0.053 Uiso 1 1 calc R U . . .
C45 C 0.0305(9) 0.1753(4) 0.1230(3) 0.053(3) Uani 1 1 d G . . . .
H45 H -0.001613 0.209185 0.103180 0.063 Uiso 1 1 calc R U . . .
C55 C -0.0732(6) 0.1357(5) 0.1396(4) 0.072(5) Uani 1 1 d G . . . .
H55 H -0.176079 0.142511 0.131185 0.086 Uiso 1 1 calc R U . . .
C109 C -0.0262(8) 0.0862(5) 0.1685(4) 0.096(8) Uani 1 1 d G . . . .
H109 H -0.097029 0.059142 0.179897 0.115 Uiso 1 1 calc R U . . .
C27 C 0.1244(9) 0.0763(4) 0.1808(3) 0.063(4) Uani 1 1 d G . . . .
H27 H 0.156486 0.042447 0.200605 0.076 Uiso 1 1 calc R U . . .
C80 C 0.2280(6) 0.1159(4) 0.1642(2) 0.033(2) Uani 1 1 d G . . . .
C23 C 0.1811(8) 0.1654(4) 0.1353(2) 0.046(3) Uani 1 1 d G . . . .
H23 H 0.251907 0.192490 0.123889 0.055 Uiso 1 1 calc R U . . .
C91 C 0.7578(8) 0.2312(5) 0.41837(18) 0.047(3) Uani 1 1 d G . . . .
H91 H 0.823439 0.225091 0.398640 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6090(9) 0.2139(5) 0.40908(19) 0.056(4) Uani 1 1 d G . . . .
H13 H 0.572830 0.196007 0.383001 0.067 Uiso 1 1 calc R U . . .
C49 C 0.5130(6) 0.2227(5) 0.4379(3) 0.053(3) Uani 1 1 d G . . . .
H49 H 0.411266 0.210942 0.431592 0.064 Uiso 1 1 calc R U . . .
C39 C 0.5659(7) 0.2489(5) 0.4761(2) 0.051(3) Uani 1 1 d G . . . .
H39 H 0.500310 0.254961 0.495824 0.061 Uiso 1 1 calc R U . . .
C76 C 0.7148(8) 0.2662(5) 0.48539(18) 0.043(3) Uani 1 1 d G . . . .
H76 H 0.750918 0.284046 0.511464 0.051 Uiso 1 1 calc R U . . .
C106 C 0.8107(6) 0.2573(4) 0.4565(2) 0.033(2) Uani 1 1 d G . . . .
C3 C 0.8629(12) 0.5050(6) 0.5364(3) 0.036(2) Uani 1 1 d . . . . .
H3A H 0.864699 0.456961 0.527973 0.054 Uiso 1 1 calc R U . . .
H3B H 0.846452 0.507483 0.564937 0.054 Uiso 1 1 calc R U . . .
H3C H 0.957911 0.526537 0.533187 0.054 Uiso 1 1 calc R U . . .
C99 C 0.3022(14) 0.5950(8) 0.4286(5) 0.054(3) Uani 1 1 d . . . . .
H99A H 0.380774 0.569670 0.446006 0.064 Uiso 1 1 calc R U . . .
H99B H 0.274093 0.567627 0.403646 0.064 Uiso 1 1 calc R U . . .
C101 C 0.3298(11) 0.3812(4) 0.0095(3) 0.062(4) Uani 1 1 d G . . . .
H101 H 0.320628 0.426592 -0.000814 0.075 Uiso 1 1 calc R U . . .
C93 C 0.2037(8) 0.3445(5) 0.0155(3) 0.066(5) Uani 1 1 d G . . . .
H93 H 0.108433 0.364665 0.009217 0.079 Uiso 1 1 calc R U . . .
C97 C 0.2171(6) 0.2781(5) 0.0305(3) 0.064(5) Uani 1 1 d G . . . .
H97 H 0.130929 0.252971 0.034603 0.077 Uiso 1 1 calc R U . . .
C61 C 0.3565(8) 0.2485(4) 0.0397(2) 0.044(3) Uani 1 1 d G . . . .
H61 H 0.365620 0.203203 0.049957 0.053 Uiso 1 1 calc R U . . .
C34 C 0.4825(6) 0.2853(4) 0.0337(2) 0.031(2) Uani 1 1 d G . . . .
C81 C 0.4692(8) 0.3517(4) 0.0186(3) 0.047(3) Uani 1 1 d G . . . .
H81 H 0.555323 0.376823 0.014540 0.056 Uiso 1 1 calc R U . . .
C103 C 0.0513(7) 0.8970(5) 0.1332(2) 0.054(3) Uani 1 1 d G . . . .
H103 H -0.040511 0.912945 0.140260 0.065 Uiso 1 1 calc R U . . .
C51 C 0.1654(9) 0.8790(5) 0.16344(17) 0.054(3) Uani 1 1 d G . . . .
H51 H 0.151522 0.882637 0.191250 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2997(8) 0.8558(5) 0.15304(17) 0.047(3) Uani 1 1 d G . . . .
H43 H 0.377651 0.843451 0.173745 0.057 Uiso 1 1 calc R U . . .
C104 C 0.3199(6) 0.8505(4) 0.1124(2) 0.030(2) Uani 1 1 d G . . . .
C100 C 0.2059(8) 0.8685(4) 0.08207(16) 0.035(2) Uani 1 1 d G . . . .
H100 H 0.219719 0.864879 0.054262 0.042 Uiso 1 1 calc R U . . .
C85 C 0.0715(7) 0.8918(5) 0.0925(2) 0.047(3) Uani 1 1 d G . . . .
H85 H -0.006412 0.904065 0.071766 0.056 Uiso 1 1 calc R U . . .
C105 C -0.0046(15) 0.6986(8) 0.0528(4) 0.052(3) Uani 1 1 d . . . . .
H105 H -0.023759 0.724193 0.028288 0.062 Uiso 1 1 calc R U . . .
C107 C 0.1732(19) 0.6014(8) 0.4502(5) 0.063(4) Uani 1 1 d . . . . .
H10D H 0.089485 0.619757 0.431723 0.094 Uiso 1 1 calc R U . . .
H10E H 0.196634 0.632358 0.473384 0.094 Uiso 1 1 calc R U . . .
H10F H 0.146980 0.556290 0.459971 0.094 Uiso 1 1 calc R U . . .
C111 C -0.076(3) 0.7131(10) 0.0897(6) 0.095(7) Uani 1 1 d . . . . .
H11A H -0.144583 0.751531 0.084267 0.142 Uiso 1 1 calc R U . . .
H11B H 0.000761 0.724739 0.112329 0.142 Uiso 1 1 calc R U . . .
H11C H -0.130077 0.672540 0.096780 0.142 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 N2 1.821(4) . ?
Cu1 N15 1.822(4) . ?
Cu4 N17 1.843(4) . ?
Cu4 N23 1.832(4) . ?
Cu6 N20 1.833(4) . ?
Cu6 N13 1.833(4) . ?
Cu8 N11 1.815(4) . ?
Cu8 N24 1.821(4) . ?
Cu9 N5 1.833(4) . ?
Cu9 N21 1.827(5) . ?
Cu5 N25 1.821(4) . ?
Cu5 N7 1.827(4) . ?
Cu3 N9 1.801(5) . ?
Cu3 N19 1.808(4) . ?
Cu7 N18 1.817(5) . ?
Cu7 N22 1.817(4) . ?
Cu2 N27 1.829(4) . ?
Cu2 N3 1.821(4) . ?
O1 C16 1.243(12) . ?
O4 C18 1.234(12) . ?
O6 C38 1.232(12) . ?
O8 C1 1.230(12) . ?
O10 C8 1.240(11) . ?
O11 C6 1.221(11) . ?
O3 C10 1.231(11) . ?
O7 C98 1.259(12) . ?
O2 C54 1.244(12) . ?
N1 H1 0.8800 . ?
N1 C1 1.335(13) . ?
N1 C62 1.458(11) . ?
N4 H4 0.8800 . ?
N4 C10 1.341(12) . ?
N4 C46 1.454(13) . ?
N6 H6 0.8800 . ?
N6 C14 1.481(13) . ?
N6 C38 1.344(12) . ?
O9 H9 0.8400 . ?
O9 C99 1.451(17) . ?
N8 H8 0.8800 . ?
N8 C98 1.337(12) . ?
N8 C67 1.465(12) . ?
N10 H10 0.8800 . ?
N10 C18 1.329(12) . ?
N10 C56 1.480(12) . ?
C1 C20 1.458(10) . ?
N12 H12 0.8800 . ?
N12 C16 1.342(13) . ?
N12 C78 1.473(12) . ?
N14 H14A 0.8800 . ?
N14 C54 1.334(13) . ?
N14 C96 1.474(12) . ?
N16 H16 0.8800 . ?
N16 C8 1.332(13) . ?
N16 C68 1.442(12) . ?
O5 H5A 0.8400 . ?
O5 C105 1.376(17) . ?
N20 N27 1.4200 . ?
N20 C42 1.4200 . ?
N27 C84 1.4200 . ?
C84 H84 0.9500 . ?
C84 C20 1.4200 . ?
C20 C42 1.4200 . ?
C42 H42 0.9500 . ?
C6 N26 1.351(12) . ?
C6 C44 1.453(9) . ?
C8 C28 1.466(10) . ?
C10 C77 1.447(11) . ?
N26 H26 0.8800 . ?
N26 C52 1.469(11) . ?
C14 H14 1.0000 . ?
C14 C102 1.511(14) . ?
C14 C80 1.510(12) . ?
C16 C26 1.458(10) . ?
N2 C32 1.4200 . ?
N2 N11 1.4200 . ?
C32 H32 0.9500 . ?
C32 C26 1.4200 . ?
C26 C31 1.4200 . ?
C31 H31 0.9500 . ?
C31 N11 1.4200 . ?
N17 C24 1.4200 . ?
N17 N25 1.4200 . ?
C24 H24 0.9500 . ?
C24 C4 1.4200 . ?
C4 C12 1.4200 . ?
C4 C98 1.440(10) . ?
C12 H12A 0.9500 . ?
C12 N25 1.4200 . ?
C18 C58 1.456(10) . ?
N9 N13 1.4200 . ?
N9 C5 1.4200 . ?
N13 C25 1.4200 . ?
C25 H25 0.9500 . ?
C25 C58 1.4200 . ?
C58 C5 1.4200 . ?
C5 H5 0.9500 . ?
C28 C41 1.4200 . ?
C28 C57 1.4200 . ?
C41 H41 0.9500 . ?
C41 N23 1.4200 . ?
N23 N18 1.4200 . ?
N18 C57 1.4200 . ?
C57 H57 0.9500 . ?
C38 C17 1.450(10) . ?
C40 H40 0.9500 . ?
C40 C35 1.3900 . ?
C40 C86 1.3900 . ?
C35 H35 0.9500 . ?
C35 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C22 1.3900 . ?
C22 H22 0.9500 . ?
C22 C92 1.3900 . ?
C92 C86 1.3900 . ?
C92 C96 1.529(11) . ?
C86 H86 0.9500 . ?
C44 C36 1.4200 . ?
C44 C72 1.4200 . ?
C36 H36 0.9500 . ?
C36 N5 1.4200 . ?
N5 N24 1.4200 . ?
N24 C72 1.4200 . ?
C72 H72 0.9500 . ?
C46 H46 1.0000 . ?
C46 C74 1.528(11) . ?
C46 C9 1.524(13) . ?
C48 H48 0.9500 . ?
C48 N22 1.4200 . ?
C48 C17 1.4200 . ?
N22 N7 1.4200 . ?
N7 C11 1.4200 . ?
C11 H11 0.9500 . ?
C11 C17 1.4200 . ?
C52 H52 1.0000 . ?
C52 C60 1.506(14) . ?
C52 C34 1.529(11) . ?
C54 C30 1.456(11) . ?
C56 H56 1.0000 . ?
C56 C88 1.525(13) . ?
C56 C63 1.532(11) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C62 H62 1.0000 . ?
C62 C73 1.529(15) . ?
C62 C70 1.531(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C64 C96 1.512(14) . ?
C66 H66 0.9500 . ?
C66 C69 1.3900 . ?
C66 C53 1.3900 . ?
C69 H69 0.9500 . ?
C69 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C74 1.3900 . ?
C74 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C53 1.3900 . ?
C53 H53 0.9500 . ?
C68 H68 1.0000 . ?
C68 C75 1.530(15) . ?
C68 C104 1.532(11) . ?
C78 H78 1.0000 . ?
C78 C15 1.520(15) . ?
C78 C106 1.527(12) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C96 H96 1.0000 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C71 1.3900 . ?
C7 C90 1.3900 . ?
C71 C47 1.3900 . ?
C71 C67 1.547(12) . ?
C47 H47 0.9500 . ?
C47 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C90 1.3900 . ?
C90 H90 0.9500 . ?
C29 H29 0.9500 . ?
C29 N3 1.4200 . ?
C29 C30 1.4200 . ?
N3 N19 1.4200 . ?
N19 C50 1.4200 . ?
C50 H50 0.9500 . ?
C50 C30 1.4200 . ?
C59 H59 0.9500 . ?
C59 C19 1.3900 . ?
C59 C82 1.3900 . ?
C19 H19 0.9500 . ?
C19 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C63 1.3900 . ?
C63 C82 1.3900 . ?
C82 H82 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C67 H67 1.0000 . ?
C67 C3 1.519(14) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C77 1.4200 . ?
C37 N21 1.4200 . ?
C77 C110 1.4200 . ?
C110 H110 0.9500 . ?
C110 N15 1.4200 . ?
N15 N21 1.4200 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C87 H87 0.9500 . ?
C87 C21 1.3900 . ?
C87 C108 1.3900 . ?
C21 H21 0.9500 . ?
C21 C65 1.3900 . ?
C65 H65 0.9500 . ?
C65 C70 1.3900 . ?
C70 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C108 1.3900 . ?
C108 H108 0.9500 . ?
C45 H45 0.9500 . ?
C45 C55 1.3900 . ?
C45 C23 1.3900 . ?
C55 H55 0.9500 . ?
C55 C109 1.3900 . ?
C109 H109 0.9500 . ?
C109 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C80 1.3900 . ?
C80 C23 1.3900 . ?
C23 H23 0.9500 . ?
C91 H91 0.9500 . ?
C91 C13 1.3900 . ?
C91 C106 1.3900 . ?
C13 H13 0.9500 . ?
C13 C49 1.3900 . ?
C49 H49 0.9500 . ?
C49 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C106 1.3900 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C107 1.46(2) . ?
C101 H101 0.9500 . ?
C101 C93 1.3900 . ?
C101 C81 1.3900 . ?
C93 H93 0.9500 . ?
C93 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C34 1.3900 . ?
C34 C81 1.3900 . ?
C81 H81 0.9500 . ?
C103 H103 0.9500 . ?
C103 C51 1.3900 . ?
C103 C85 1.3900 . ?
C51 H51 0.9500 . ?
C51 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C104 1.3900 . ?
C104 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C85 1.3900 . ?
C85 H85 0.9500 . ?
C105 H105 0.9500 . ?
C105 C111 1.49(2) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 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
N2 Cu1 N15 176.2(3) . . ?
N23 Cu4 N17 175.3(3) . . ?
N20 Cu6 N13 176.8(3) . . ?
N11 Cu8 N24 175.1(3) . . ?
N21 Cu9 N5 177.1(3) . . ?
N25 Cu5 N7 176.5(3) . . ?
N9 Cu3 N19 174.1(3) . . ?
N18 Cu7 N22 178.2(3) . . ?
N3 Cu2 N27 175.1(3) . . ?
C1 N1 H1 118.8 . . ?
C1 N1 C62 122.3(8) . . ?
C62 N1 H1 118.8 . . ?
C10 N4 H4 119.4 . . ?
C10 N4 C46 121.2(8) . . ?
C46 N4 H4 119.4 . . ?
C14 N6 H6 119.3 . . ?
C38 N6 H6 119.3 . . ?
C38 N6 C14 121.5(8) . . ?
C99 O9 H9 109.5 . . ?
C98 N8 H8 119.2 . . ?
C98 N8 C67 121.6(8) . . ?
C67 N8 H8 119.2 . . ?
C18 N10 H10 119.9 . . ?
C18 N10 C56 120.3(8) . . ?
C56 N10 H10 119.9 . . ?
O8 C1 N1 122.9(8) . . ?
O8 C1 C20 121.4(9) . . ?
N1 C1 C20 115.7(8) . . ?
C16 N12 H12 119.2 . . ?
C16 N12 C78 121.6(9) . . ?
C78 N12 H12 119.2 . . ?
C54 N14 H14A 119.9 . . ?
C54 N14 C96 120.2(8) . . ?
C96 N14 H14A 119.9 . . ?
C8 N16 H16 119.3 . . ?
C8 N16 C68 121.4(8) . . ?
C68 N16 H16 119.3 . . ?
C105 O5 H5A 109.5 . . ?
N27 N20 Cu6 120.1(4) . . ?
C42 N20 Cu6 131.2(4) . . ?
C42 N20 N27 108.0 . . ?
N20 N27 Cu2 116.3(4) . . ?
C84 N27 Cu2 133.3(3) . . ?
C84 N27 N20 108.0 . . ?
N27 C84 H84 126.0 . . ?
N27 C84 C20 108.0 . . ?
C20 C84 H84 126.0 . . ?
C84 C20 C1 124.9(6) . . ?
C42 C20 C1 126.7(6) . . ?
C42 C20 C84 108.0 . . ?
N20 C42 C20 108.0 . . ?
N20 C42 H42 126.0 . . ?
C20 C42 H42 126.0 . . ?
O11 C6 N26 123.2(8) . . ?
O11 C6 C44 122.2(8) . . ?
N26 C6 C44 114.6(8) . . ?
O10 C8 N16 123.0(9) . . ?
O10 C8 C28 120.9(8) . . ?
N16 C8 C28 116.1(7) . . ?
O3 C10 N4 122.0(9) . . ?
O3 C10 C77 122.2(8) . . ?
N4 C10 C77 115.7(8) . . ?
C6 N26 H26 119.4 . . ?
C6 N26 C52 121.2(8) . . ?
C52 N26 H26 119.4 . . ?
N6 C14 H14 108.2 . . ?
N6 C14 C102 109.4(8) . . ?
N6 C14 C80 110.1(8) . . ?
C102 C14 H14 108.2 . . ?
C80 C14 H14 108.2 . . ?
C80 C14 C102 112.6(8) . . ?
O1 C16 N12 123.6(9) . . ?
O1 C16 C26 121.5(8) . . ?
N12 C16 C26 114.7(8) . . ?
C32 N2 Cu1 132.5(3) . . ?
N11 N2 Cu1 118.4(3) . . ?
N11 N2 C32 108.0 . . ?
N2 C32 H32 126.0 . . ?
C26 C32 N2 108.0 . . ?
C26 C32 H32 126.0 . . ?
C32 C26 C16 127.8(6) . . ?
C32 C26 C31 108.0 . . ?
C31 C26 C16 123.8(6) . . ?
C26 C31 H31 126.0 . . ?
N11 C31 C26 108.0 . . ?
N11 C31 H31 126.0 . . ?
N2 N11 Cu8 121.4(3) . . ?
C31 N11 Cu8 130.6(3) . . ?
C31 N11 N2 108.0 . . ?
C24 N17 Cu4 133.9(3) . . ?
C24 N17 N25 108.0 . . ?
N25 N17 Cu4 117.8(3) . . ?
N17 C24 H24 126.0 . . ?
N17 C24 C4 108.0 . . ?
C4 C24 H24 126.0 . . ?
C24 C4 C12 108.0 . . ?
C24 C4 C98 127.2(6) . . ?
C12 C4 C98 124.5(6) . . ?
C4 C12 H12A 126.0 . . ?
N25 C12 C4 108.0 . . ?
N25 C12 H12A 126.0 . . ?
N17 N25 Cu5 121.2(3) . . ?
C12 N25 Cu5 130.8(3) . . ?
C12 N25 N17 108.0 . . ?
O4 C18 N10 122.0(9) . . ?
O4 C18 C58 121.8(8) . . ?
N10 C18 C58 116.2(8) . . ?
N13 N9 Cu3 121.5(3) . . ?
N13 N9 C5 108.0 . . ?
C5 N9 Cu3 129.9(4) . . ?
N9 N13 Cu6 119.1(3) . . ?
N9 N13 C25 108.0 . . ?
C25 N13 Cu6 132.0(3) . . ?
N13 C25 H25 126.0 . . ?
C58 C25 N13 108.0 . . ?
C58 C25 H25 126.0 . . ?
C25 C58 C18 123.3(6) . . ?
C5 C58 C18 127.9(6) . . ?
C5 C58 C25 108.0 . . ?
N9 C5 H5 126.0 . . ?
C58 C5 N9 108.0 . . ?
C58 C5 H5 126.0 . . ?
C41 C28 C8 127.3(5) . . ?
C41 C28 C57 108.0 . . ?
C57 C28 C8 124.7(5) . . ?
C28 C41 H41 126.0 . . ?
C28 C41 N23 108.0 . . ?
N23 C41 H41 126.0 . . ?
C41 N23 Cu4 131.2(3) . . ?
C41 N23 N18 108.0 . . ?
N18 N23 Cu4 120.6(3) . . ?
N23 N18 Cu7 120.4(3) . . ?
N23 N18 C57 108.0 . . ?
C57 N18 Cu7 131.3(3) . . ?
C28 C57 N18 108.0 . . ?
C28 C57 H57 126.0 . . ?
N18 C57 H57 126.0 . . ?
O6 C38 N6 122.4(9) . . ?
O6 C38 C17 122.9(8) . . ?
N6 C38 C17 114.7(8) . . ?
C35 C40 H40 120.0 . . ?
C35 C40 C86 120.0 . . ?
C86 C40 H40 120.0 . . ?
C40 C35 H35 120.0 . . ?
C94 C35 C40 120.0 . . ?
C94 C35 H35 120.0 . . ?
C35 C94 H94 120.0 . . ?
C35 C94 C22 120.0 . . ?
C22 C94 H94 120.0 . . ?
C94 C22 H22 120.0 . . ?
C94 C22 C92 120.0 . . ?
C92 C22 H22 120.0 . . ?
C22 C92 C96 119.4(6) . . ?
C86 C92 C22 120.0 . . ?
C86 C92 C96 120.6(6) . . ?
C40 C86 H86 120.0 . . ?
C92 C86 C40 120.0 . . ?
C92 C86 H86 120.0 . . ?
C36 C44 C6 126.4(5) . . ?
C72 C44 C6 125.4(5) . . ?
C72 C44 C36 108.0 . . ?
C44 C36 H36 126.0 . . ?
C44 C36 N5 108.0 . . ?
N5 C36 H36 126.0 . . ?
C36 N5 Cu9 133.3(3) . . ?
N24 N5 Cu9 118.7(3) . . ?
N24 N5 C36 108.0 . . ?
N5 N24 Cu8 117.4(3) . . ?
N5 N24 C72 108.0 . . ?
C72 N24 Cu8 132.8(3) . . ?
C44 C72 N24 108.0 . . ?
C44 C72 H72 126.0 . . ?
N24 C72 H72 126.0 . . ?
N4 C46 H46 108.5 . . ?
N4 C46 C74 109.7(7) . . ?
N4 C46 C9 109.2(8) . . ?
C74 C46 H46 108.5 . . ?
C9 C46 H46 108.5 . . ?
C9 C46 C74 112.2(8) . . ?
N22 C48 H48 126.0 . . ?
N22 C48 C17 108.0 . . ?
C17 C48 H48 126.0 . . ?
C48 N22 Cu7 133.7(3) . . ?
C48 N22 N7 108.0 . . ?
N7 N22 Cu7 118.2(3) . . ?
N22 N7 Cu5 119.1(3) . . ?
C11 N7 Cu5 131.9(3) . . ?
C11 N7 N22 108.0 . . ?
N7 C11 H11 126.0 . . ?
N7 C11 C17 108.0 . . ?
C17 C11 H11 126.0 . . ?
C48 C17 C38 125.8(5) . . ?
C11 C17 C38 125.4(5) . . ?
C11 C17 C48 108.0 . . ?
N26 C52 H52 108.4 . . ?
N26 C52 C60 108.3(8) . . ?
N26 C52 C34 109.4(8) . . ?
C60 C52 H52 108.4 . . ?
C60 C52 C34 113.8(8) . . ?
C34 C52 H52 108.4 . . ?
O2 C54 N14 122.7(9) . . ?
O2 C54 C30 122.0(9) . . ?
N14 C54 C30 115.2(8) . . ?
N10 C56 H56 108.2 . . ?
N10 C56 C88 109.2(8) . . ?
N10 C56 C63 111.4(7) . . ?
C88 C56 H56 108.2 . . ?
C88 C56 C63 111.5(8) . . ?
C63 C56 H56 108.2 . . ?
C52 C60 H60A 109.5 . . ?
C52 C60 H60B 109.5 . . ?
C52 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
N1 C62 H62 107.4 . . ?
N1 C62 C73 109.6(8) . . ?
N1 C62 C70 112.8(8) . . ?
C73 C62 H62 107.4 . . ?
C73 C62 C70 112.0(9) . . ?
C70 C62 H62 107.4 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C96 C64 H64A 109.5 . . ?
C96 C64 H64B 109.5 . . ?
C96 C64 H64C 109.5 . . ?
C69 C66 H66 120.0 . . ?
C69 C66 C53 120.0 . . ?
C53 C66 H66 120.0 . . ?
C66 C69 H69 120.0 . . ?
C66 C69 C89 120.0 . . ?
C89 C69 H69 120.0 . . ?
C69 C89 H89 120.0 . . ?
C74 C89 C69 120.0 . . ?
C74 C89 H89 120.0 . . ?
C89 C74 C46 119.6(5) . . ?
C89 C74 C83 120.0 . . ?
C83 C74 C46 120.4(5) . . ?
C74 C83 H83 120.0 . . ?
C53 C83 C74 120.0 . . ?
C53 C83 H83 120.0 . . ?
C66 C53 H53 120.0 . . ?
C83 C53 C66 120.0 . . ?
C83 C53 H53 120.0 . . ?
N16 C68 H68 108.5 . . ?
N16 C68 C75 109.1(8) . . ?
N16 C68 C104 110.8(8) . . ?
C75 C68 H68 108.5 . . ?
C75 C68 C104 111.3(8) . . ?
C104 C68 H68 108.5 . . ?
N12 C78 H78 108.7 . . ?
N12 C78 C15 109.3(8) . . ?
N12 C78 C106 109.5(8) . . ?
C15 C78 H78 108.7 . . ?
C15 C78 C106 111.8(9) . . ?
C106 C78 H78 108.7 . . ?
C56 C88 H88A 109.5 . . ?
C56 C88 H88B 109.5 . . ?
C56 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
N14 C96 C92 110.8(7) . . ?
N14 C96 C64 108.2(8) . . ?
N14 C96 H96 108.3 . . ?
C92 C96 H96 108.3 . . ?
C64 C96 C92 112.7(8) . . ?
C64 C96 H96 108.3 . . ?
O7 C98 N8 122.5(9) . . ?
O7 C98 C4 121.4(8) . . ?
N8 C98 C4 116.1(8) . . ?
C14 C102 H10A 109.5 . . ?
C14 C102 H10B 109.5 . . ?
C14 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C71 C7 H7 120.0 . . ?
C71 C7 C90 120.0 . . ?
C90 C7 H7 120.0 . . ?
C7 C71 C67 120.4(6) . . ?
C47 C71 C7 120.0 . . ?
C47 C71 C67 119.6(6) . . ?
C71 C47 H47 120.0 . . ?
C95 C47 C71 120.0 . . ?
C95 C47 H47 120.0 . . ?
C47 C95 H95 120.0 . . ?
C79 C95 C47 120.0 . . ?
C79 C95 H95 120.0 . . ?
C95 C79 H79 120.0 . . ?
C95 C79 C90 120.0 . . ?
C90 C79 H79 120.0 . . ?
C7 C90 H90 120.0 . . ?
C79 C90 C7 120.0 . . ?
C79 C90 H90 120.0 . . ?
N3 C29 H29 126.0 . . ?
N3 C29 C30 108.0 . . ?
C30 C29 H29 126.0 . . ?
C29 N3 Cu2 129.8(3) . . ?
N19 N3 Cu2 122.2(3) . . ?
N19 N3 C29 108.0 . . ?
N3 N19 Cu3 117.6(3) . . ?
N3 N19 C50 108.0 . . ?
C50 N19 Cu3 134.0(3) . . ?
N19 C50 H50 126.0 . . ?
N19 C50 C30 108.0 . . ?
C30 C50 H50 126.0 . . ?
C29 C30 C54 123.6(5) . . ?
C29 C30 C50 108.0 . . ?
C50 C30 C54 127.9(6) . . ?
C19 C59 H59 120.0 . . ?
C19 C59 C82 120.0 . . ?
C82 C59 H59 120.0 . . ?
C59 C19 H19 120.0 . . ?
C2 C19 C59 120.0 . . ?
C2 C19 H19 120.0 . . ?
C19 C2 H2 120.0 . . ?
C33 C2 C19 120.0 . . ?
C33 C2 H2 120.0 . . ?
C2 C33 H33 120.0 . . ?
C2 C33 C63 120.0 . . ?
C63 C33 H33 120.0 . . ?
C33 C63 C56 120.5(6) . . ?
C33 C63 C82 120.0 . . ?
C82 C63 C56 119.5(6) . . ?
C59 C82 H82 120.0 . . ?
C63 C82 C59 120.0 . . ?
C63 C82 H82 120.0 . . ?
C78 C15 H15A 109.5 . . ?
C78 C15 H15B 109.5 . . ?
C78 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N8 C67 C71 110.0(7) . . ?
N8 C67 H67 108.5 . . ?
N8 C67 C3 110.3(8) . . ?
C71 C67 H67 108.5 . . ?
C3 C67 C71 111.1(8) . . ?
C3 C67 H67 108.5 . . ?
C46 C9 H9A 109.5 . . ?
C46 C9 H9B 109.5 . . ?
C46 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C62 C73 H73A 109.5 . . ?
C62 C73 H73B 109.5 . . ?
C62 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C77 C37 H37 126.0 . . ?
N21 C37 H37 126.0 . . ?
N21 C37 C77 108.0 . . ?
C37 C77 C10 124.6(5) . . ?
C110 C77 C10 126.9(6) . . ?
C110 C77 C37 108.0 . . ?
C77 C110 H110 126.0 . . ?
C77 C110 N15 108.0 . . ?
N15 C110 H110 126.0 . . ?
C110 N15 Cu1 131.9(3) . . ?
N21 N15 Cu1 120.1(3) . . ?
N21 N15 C110 108.0 . . ?
C37 N21 Cu9 130.5(3) . . ?
N15 N21 Cu9 119.7(3) . . ?
N15 N21 C37 108.0 . . ?
C68 C75 H75A 109.5 . . ?
C68 C75 H75B 109.5 . . ?
C68 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C21 C87 H87 120.0 . . ?
C21 C87 C108 120.0 . . ?
C108 C87 H87 120.0 . . ?
C87 C21 H21 120.0 . . ?
C87 C21 C65 120.0 . . ?
C65 C21 H21 120.0 . . ?
C21 C65 H65 120.0 . . ?
C70 C65 C21 120.0 . . ?
C70 C65 H65 120.0 . . ?
C65 C70 C62 121.9(5) . . ?
C65 C70 C112 120.0 . . ?
C112 C70 C62 118.1(5) . . ?
C70 C112 H112 120.0 . . ?
C108 C112 C70 120.0 . . ?
C108 C112 H112 120.0 . . ?
C87 C108 H108 120.0 . . ?
C112 C108 C87 120.0 . . ?
C112 C108 H108 120.0 . . ?
C55 C45 H45 120.0 . . ?
C55 C45 C23 120.0 . . ?
C23 C45 H45 120.0 . . ?
C45 C55 H55 120.0 . . ?
C109 C55 C45 120.0 . . ?
C109 C55 H55 120.0 . . ?
C55 C109 H109 120.0 . . ?
C55 C109 C27 120.0 . . ?
C27 C109 H109 120.0 . . ?
C109 C27 H27 120.0 . . ?
C80 C27 C109 120.0 . . ?
C80 C27 H27 120.0 . . ?
C27 C80 C14 118.9(6) . . ?
C27 C80 C23 120.0 . . ?
C23 C80 C14 121.1(6) . . ?
C45 C23 H23 120.0 . . ?
C80 C23 C45 120.0 . . ?
C80 C23 H23 120.0 . . ?
C13 C91 H91 120.0 . . ?
C13 C91 C106 120.0 . . ?
C106 C91 H91 120.0 . . ?
C91 C13 H13 120.0 . . ?
C49 C13 C91 120.0 . . ?
C49 C13 H13 120.0 . . ?
C13 C49 H49 120.0 . . ?
C13 C49 C39 120.0 . . ?
C39 C49 H49 120.0 . . ?
C49 C39 H39 120.0 . . ?
C49 C39 C76 120.0 . . ?
C76 C39 H39 120.0 . . ?
C39 C76 H76 120.0 . . ?
C39 C76 C106 120.0 . . ?
C106 C76 H76 120.0 . . ?
C91 C106 C78 120.2(6) . . ?
C76 C106 C78 119.8(6) . . ?
C76 C106 C91 120.0 . . ?
C67 C3 H3A 109.5 . . ?
C67 C3 H3B 109.5 . . ?
C67 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
O9 C99 H99A 108.7 . . ?
O9 C99 H99B 108.7 . . ?
O9 C99 C107 114.2(12) . . ?
H99A C99 H99B 107.6 . . ?
C107 C99 H99A 108.7 . . ?
C107 C99 H99B 108.7 . . ?
C93 C101 H101 120.0 . . ?
C93 C101 C81 120.0 . . ?
C81 C101 H101 120.0 . . ?
C101 C93 H93 120.0 . . ?
C97 C93 C101 120.0 . . ?
C97 C93 H93 120.0 . . ?
C93 C97 H97 120.0 . . ?
C93 C97 C61 120.0 . . ?
C61 C97 H97 120.0 . . ?
C97 C61 H61 120.0 . . ?
C34 C61 C97 120.0 . . ?
C34 C61 H61 120.0 . . ?
C61 C34 C52 119.2(6) . . ?
C81 C34 C52 120.8(6) . . ?
C81 C34 C61 120.0 . . ?
C101 C81 H81 120.0 . . ?
C34 C81 C101 120.0 . . ?
C34 C81 H81 120.0 . . ?
C51 C103 H103 120.0 . . ?
C51 C103 C85 120.0 . . ?
C85 C103 H103 120.0 . . ?
C103 C51 H51 120.0 . . ?
C103 C51 C43 120.0 . . ?
C43 C51 H51 120.0 . . ?
C51 C43 H43 120.0 . . ?
C104 C43 C51 120.0 . . ?
C104 C43 H43 120.0 . . ?
C43 C104 C68 119.7(5) . . ?
C43 C104 C100 120.0 . . ?
C100 C104 C68 120.3(5) . . ?
C104 C100 H100 120.0 . . ?
C104 C100 C85 120.0 . . ?
C85 C100 H100 120.0 . . ?
C103 C85 H85 120.0 . . ?
C100 C85 C103 120.0 . . ?
C100 C85 H85 120.0 . . ?
O5 C105 H105 123.6 . . ?
O5 C105 C111 112.8(14) . . ?
C111 C105 H105 123.6 . . ?
C99 C107 H10D 109.5 . . ?
C99 C107 H10E 109.5 . . ?
C99 C107 H10F 109.5 . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C105 C111 H11A 109.5 . . ?
C105 C111 H11B 109.5 . . ?
C105 C111 H11C 109.5 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?

_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 3.788
_oxdiff_exptl_absorpt_empirical_full_min 0.175
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.95(4)
2 0.05(4)
####################################################################### 
# 
# 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_R_HL2
_database_code_depnum_ccdc_archive 'CCDC 2378499'
loop_
_audit_author_name
_audit_author_address
'Guo-Quan HUANG'
;Jinan University
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 N3 O'
_chemical_formula_sum            'C16 H15 N3 O'
_chemical_formula_weight         265.31
_chemical_absolute_configuration ab
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c n h'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.02106(10)
_cell_length_b                   10.7938(2)
_cell_length_c                   24.2999(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1316.96(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2262
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      76.9330
_cell_measurement_theta_min      3.6160
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82067
_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            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            5484
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.830
_diffrn_reflns_theta_min         3.638
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_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     34.00  82.00   0.50    1.63    --    0.90  53.00  28.00   96
  2  ω     -8.00  17.00   0.50    1.63    --    0.90  74.00-127.00   50
  3  ω    110.00 135.00   0.50    6.53    --  105.10  74.00-127.00   50
  4  ω     60.00  87.00   0.50    6.53    --  105.10 -53.00-116.00   54
  5  ω    169.00 194.00   0.50    6.53    --  105.10  53.00  28.00   50
  6  ω     52.00  77.00   0.50    6.53    --  105.10 -74.00 103.00   50
  7  ω    120.00 147.00   0.50    6.53    --  105.10  53.00  28.00   54
  8  ω    -28.00  37.00   0.50    1.63    --   -0.90  82.00 -60.00  130
  9  ω    -25.00   9.00   0.50    1.63    --    0.90  82.00  60.00   68
 10  ω    -39.00 -14.00   0.50    1.63    --    0.90 -74.00 103.00   50
 11  ω     16.00 125.00   0.50    6.53    --  105.10 -57.00  60.00  218
 12  ω     35.00  70.00   0.50    6.53    --  105.10 -82.00-120.00   70
 13  ω     74.00 138.00   0.50    6.53    --  105.10 -82.00-120.00  128
 14  ω    146.00 172.00   0.50    6.53    --  105.10  38.00 -60.00   52
 15  ω     98.00 191.00   0.50    6.53    --  105.10  38.00   0.00  186
;
_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      -0.1423298000
_diffrn_orient_matrix_UB_12      -0.1139305000
_diffrn_orient_matrix_UB_13      -0.0243374000
_diffrn_orient_matrix_UB_21      0.1348305000
_diffrn_orient_matrix_UB_22      0.0242604000
_diffrn_orient_matrix_UB_23      -0.0559454000
_diffrn_orient_matrix_UB_31      0.2359202000
_diffrn_orient_matrix_UB_32      -0.0825184000
_diffrn_orient_matrix_UB_33      0.0172494000
_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         0.592
_reflns_Friedel_fraction_full    0.906
_reflns_Friedel_fraction_max     0.820
_reflns_number_gt                2267
_reflns_number_total             2528
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details 
;
 Flack x determined using 757 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2528
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0655
_refine_ls_R_factor_gt           0.0585
_refine_ls_restrained_S_all      1.102
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0824P)²+1.3832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1634
_refine_ls_wR_factor_ref         0.1668
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00A(H00A)
1.b Aromatic/amide H refined with riding coordinates:
 N003(H003), N004(H004), C006(H006), C008(H008), C009(H009), C00D(H00D),
 C00G(H00G), C00H(H00H), C00I(H00I), C00F(H00F), C00K(H00K)
1.c Fitted hexagon refined as free rotating group:
 C00H(C00I,C00C,C00E,C00B,C00F)
1.d Idealised Me refined as rotating group:
 C00J(H00B,H00C,H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.8509(6) 0.5589(3) 0.18932(12) 0.0190(6) Uani 1 1 d . . . . .
N002 N 0.5491(7) 0.7173(3) 0.04467(14) 0.0185(7) Uani 1 1 d . . . . .
N003 N 0.4138(7) 0.5226(3) 0.20888(14) 0.0162(7) Uani 1 1 d . . . . .
H003 H 0.248886 0.526042 0.196740 0.019 Uiso 1 1 calc R U . . .
N004 N 0.3173(7) 0.6525(3) 0.04191(15) 0.0206(8) Uani 1 1 d . . . . .
H004 H 0.198721 0.654103 0.015244 0.025 Uiso 1 1 calc R U . . .
C005 C 0.6132(8) 0.5602(4) 0.17501(16) 0.0147(8) Uani 1 1 d . . . . .
C006 C 0.3074(8) 0.5862(4) 0.08805(17) 0.0168(8) Uani 1 1 d . . . . .
H006 H 0.165583 0.532077 0.097658 0.020 Uiso 1 1 calc R U . . .
C007 C 0.5347(8) 0.6068(4) 0.12077(17) 0.0152(8) Uani 1 1 d . . . . .
C008 C 0.6837(9) 0.6909(4) 0.09080(17) 0.0183(8) Uani 1 1 d . . . . .
H008 H 0.851727 0.724026 0.101115 0.022 Uiso 1 1 calc R U . . .
C009 C 0.7245(9) 0.4775(4) 0.37446(17) 0.0183(9) Uani 1 1 d . . . . .
H009 H 0.779327 0.419226 0.347459 0.022 Uiso 1 1 calc R U . . .
C00A C 0.4608(8) 0.4768(4) 0.26429(16) 0.0154(8) Uani 1 1 d . . . . .
H00A H 0.654212 0.455925 0.267363 0.018 Uiso 1 1 calc R U . . .
C00D C 0.8402(9) 0.4760(4) 0.42552(17) 0.0229(9) Uani 1 1 d . . . . .
H00D H 0.976154 0.417339 0.433234 0.027 Uiso 1 1 calc R U . . .
C00G C 0.5681(9) 0.6456(4) 0.45556(18) 0.0226(9) Uani 1 1 d . . . . .
H00G H 0.514112 0.701707 0.483521 0.027 Uiso 1 1 calc R U . . .
C00H C 0.1285(5) 0.7445(2) 0.34055(11) 0.0223(9) Uani 1 1 d G . . . .
H00H H -0.004683 0.804974 0.333516 0.027 Uiso 1 1 calc R U . . .
C00I C 0.2519(6) 0.7398(2) 0.39172(10) 0.0221(9) Uani 1 1 d G . . . .
H00I H 0.203000 0.797005 0.419649 0.027 Uiso 1 1 calc R U . . .
C00C C 0.4468(6) 0.6513(3) 0.40201(8) 0.0191(9) Uani 1 1 d G . . . .
C00E C 0.5184(5) 0.5676(2) 0.36114(10) 0.0173(8) Uani 1 1 d G . . . .
C00B C 0.3950(5) 0.5723(2) 0.30998(9) 0.0156(8) Uani 1 1 d G . . . .
C00F C 0.2001(5) 0.6608(2) 0.29968(8) 0.0188(9) Uani 1 1 d G . . . .
H00F H 0.115770 0.664021 0.264712 0.023 Uiso 1 1 calc R U . . .
C00J C 0.3028(9) 0.3573(4) 0.27287(17) 0.0210(9) Uani 1 1 d . . . . .
H00B H 0.113295 0.373306 0.266325 0.031 Uiso 1 1 calc R U . . .
H00C H 0.327843 0.328077 0.310690 0.031 Uiso 1 1 calc R U . . .
H00E H 0.366002 0.294020 0.247080 0.031 Uiso 1 1 calc R U . . .
C00K C 0.7618(9) 0.5592(4) 0.46638(19) 0.0249(10) Uani 1 1 d . . . . .
H00K H 0.842443 0.556050 0.501714 0.030 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
O001 C005 1.243(5) . ?
N002 N004 1.359(5) . ?
N002 C008 1.340(5) . ?
N003 H003 0.8800 . ?
N003 C005 1.358(5) . ?
N003 C00A 1.453(5) . ?
N004 H004 0.8800 . ?
N004 C006 1.331(5) . ?
C005 C007 1.465(5) . ?
C006 H006 0.9500 . ?
C006 C007 1.408(6) . ?
C007 C008 1.384(6) . ?
C008 H008 0.9500 . ?
C009 H009 0.9500 . ?
C009 C00D 1.370(6) . ?
C009 C00E 1.456(4) . ?
C00A H00A 1.0000 . ?
C00A C00B 1.551(4) . ?
C00A C00J 1.528(6) . ?
C00D H00D 0.9500 . ?
C00D C00K 1.395(6) . ?
C00G H00G 0.9500 . ?
C00G C00C 1.438(5) . ?
C00G C00K 1.372(6) . ?
C00H H00H 0.9500 . ?
C00H C00I 1.3900 . ?
C00H C00F 1.3900 . ?
C00I H00I 0.9500 . ?
C00I C00C 1.3900 . ?
C00C C00E 1.3900 . ?
C00E C00B 1.3900 . ?
C00B C00F 1.3900 . ?
C00F H00F 0.9500 . ?
C00J H00B 0.9800 . ?
C00J H00C 0.9800 . ?
C00J H00E 0.9800 . ?
C00K H00K 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 N002 N004 111.3(3) . . ?
C005 N003 H003 118.5 . . ?
C005 N003 C00A 122.9(3) . . ?
C00A N003 H003 118.5 . . ?
N002 N004 H004 127.3 . . ?
C006 N004 N002 105.5(3) . . ?
C006 N004 H004 127.3 . . ?
O001 C005 N003 122.3(4) . . ?
O001 C005 C007 120.9(4) . . ?
N003 C005 C007 116.7(3) . . ?
N004 C006 H006 124.4 . . ?
N004 C006 C007 111.1(4) . . ?
C007 C006 H006 124.4 . . ?
C006 C007 C005 132.2(4) . . ?
C008 C007 C005 123.6(4) . . ?
C008 C007 C006 104.2(4) . . ?
N002 C008 C007 107.9(4) . . ?
N002 C008 H008 126.1 . . ?
C007 C008 H008 126.1 . . ?
C00D C009 H009 119.6 . . ?
C00D C009 C00E 120.7(4) . . ?
C00E C009 H009 119.6 . . ?
N003 C00A H00A 107.7 . . ?
N003 C00A C00B 113.8(3) . . ?
N003 C00A C00J 109.2(3) . . ?
C00B C00A H00A 107.7 . . ?
C00J C00A H00A 107.7 . . ?
C00J C00A C00B 110.7(3) . . ?
C009 C00D H00D 119.4 . . ?
C009 C00D C00K 121.1(4) . . ?
C00K C00D H00D 119.4 . . ?
C00C C00G H00G 119.9 . . ?
C00K C00G H00G 119.9 . . ?
C00K C00G C00C 120.2(4) . . ?
C00I C00H H00H 120.0 . . ?
C00I C00H C00F 120.0 . . ?
C00F C00H H00H 120.0 . . ?
C00H C00I H00I 120.0 . . ?
C00C C00I C00H 120.0 . . ?
C00C C00I H00I 120.0 . . ?
C00I C00C C00G 119.4(2) . . ?
C00I C00C C00E 120.0 . . ?
C00E C00C C00G 120.6(2) . . ?
C00C C00E C009 117.3(2) . . ?
C00B C00E C009 122.7(2) . . ?
C00B C00E C00C 120.0 . . ?
C00E C00B C00A 121.4(2) . . ?
C00E C00B C00F 120.0 . . ?
C00F C00B C00A 118.5(2) . . ?
C00H C00F H00F 120.0 . . ?
C00B C00F C00H 120.0 . . ?
C00B C00F H00F 120.0 . . ?
C00A C00J H00B 109.5 . . ?
C00A C00J H00C 109.5 . . ?
C00A C00J H00E 109.5 . . ?
H00B C00J H00C 109.5 . . ?
H00B C00J H00E 109.5 . . ?
H00C C00J H00E 109.5 . . ?
C00D C00K H00K 120.0 . . ?
C00G C00K C00D 120.0(4) . . ?
C00G C00K H00K 120.0 . . ?

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
O001 C005 C007 C006 157.9(4) . . . . ?
O001 C005 C007 C008 -24.7(6) . . . . ?
N002 N004 C006 C007 -0.6(4) . . . . ?
N003 C005 C007 C006 -24.0(6) . . . . ?
N003 C005 C007 C008 153.3(4) . . . . ?
N003 C00A C00B C00E -154.2(3) . . . . ?
N003 C00A C00B C00F 28.5(4) . . . . ?
N004 N002 C008 C007 -1.1(5) . . . . ?
N004 C006 C007 C005 177.7(4) . . . . ?
N004 C006 C007 C008 0.0(5) . . . . ?
C005 N003 C00A C00B 103.0(4) . . . . ?
C005 N003 C00A C00J -132.8(4) . . . . ?
C005 C007 C008 N002 -177.3(4) . . . . ?
C006 C007 C008 N002 0.7(4) . . . . ?
C008 N002 N004 C006 1.0(4) . . . . ?
C009 C00D C00K C00G -0.9(7) . . . . ?
C009 C00E C00B C00A 3.0(3) . . . . ?
C009 C00E C00B C00F -179.8(3) . . . . ?
C00A N003 C005 O001 -0.6(6) . . . . ?
C00A N003 C005 C007 -178.6(4) . . . . ?
C00A C00B C00F C00H 177.3(3) . . . . ?
C00D C009 C00E C00C 0.4(5) . . . . ?
C00D C009 C00E C00B -179.8(3) . . . . ?
C00G C00C C00E C009 -1.7(4) . . . . ?
C00G C00C C00E C00B 178.5(3) . . . . ?
C00H C00I C00C C00G -178.5(3) . . . . ?
C00H C00I C00C C00E 0.0 . . . . ?
C00I C00H C00F C00B 0.0 . . . . ?
C00I C00C C00E C009 179.8(3) . . . . ?
C00I C00C C00E C00B 0.0 . . . . ?
C00C C00G C00K C00D -0.5(7) . . . . ?
C00C C00E C00B C00A -177.3(3) . . . . ?
C00C C00E C00B C00F 0.0 . . . . ?
C00E C009 C00D C00K 0.9(7) . . . . ?
C00E C00B C00F C00H 0.0 . . . . ?
C00F C00H C00I C00C 0.0 . . . . ?
C00J C00A C00B C00E 82.4(4) . . . . ?
C00J C00A C00B C00F -94.9(3) . . . . ?
C00K C00G C00C C00I -179.7(3) . . . . ?
C00K C00G C00C C00E 1.8(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.292
_oxdiff_exptl_absorpt_empirical_full_min 0.844
####################################################################### 
# 
# 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_S_HL2
_database_code_depnum_ccdc_archive 'CCDC 2378500'
loop_
_audit_author_name
_audit_author_address
'Guo-Quan HUANG'
;Jinan University
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H15 N3 O'
_chemical_formula_sum            'C16 H15 N3 O'
_chemical_formula_weight         265.31
_chemical_absolute_configuration ab
_chemical_melting_point          ?
_chemical_oxdiff_formula         'c n o h'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.02560(10)
_cell_length_b                   10.7811(4)
_cell_length_c                   24.3162(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1317.49(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3010
_cell_measurement_temperature    99.98(10)
_cell_measurement_theta_max      77.5600
_cell_measurement_theta_min      3.6360
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.690
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67465
_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            colorless
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0615
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            7298
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.098
_diffrn_reflns_theta_min         3.635
_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 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     61.00  87.00   0.50    2.00    --    2.20  25.00 -41.00   52
  2  ω    141.00 167.00   0.50    7.00    --  106.30  25.00 -41.00   52
  3  ω     50.00  75.00   0.50    7.00    --  106.30 -25.00 154.00   50
  4  ω     82.00 140.00   0.50    7.00    --  106.30  25.00 -41.00  116
  5  ω    -16.00  49.00   0.50    2.00    --    2.20  77.00-150.00  130
  6  ω    -30.00  25.00   0.50    2.00    --    2.20  82.00 -30.00  110
  7  ω    -54.00 -29.00   0.50    2.00    --    2.20 -25.00 154.00   50
  8  ω    115.00 191.00   0.50    7.00    --  106.30  19.00  30.00  152
  9  ω     77.00 124.00   0.50    7.00    --  106.30 -77.00 -30.00   94
 10  ω     24.00  49.00   0.50    7.00    --  106.30 -77.00 -30.00   50
 11  ω     86.00 116.00   0.50    7.00    --  106.30  38.00-180.00   60
 12  ω     28.00 125.00   0.50    7.00    --  106.30 -57.00  30.00  194
 13  ω    -56.00 -31.00   0.50    2.00    --    0.90 -26.00 155.00   50
 14  ω    169.00 194.00   0.50    7.00    --  105.10  82.00  90.00   50
 15  ω    102.00 128.00   0.50    7.00    --  105.10  82.00  90.00   52
 16  ω     72.00  99.00   0.50    7.00    --  105.10 -26.00 155.00   54
 17  ω     34.00  81.00   0.50    7.00    --  105.10 -57.00 150.00   94
 18  ω     82.00 108.00   0.50    7.00    --  105.10 -57.00 150.00   52
 19  ω     69.00 112.00   0.50    7.00    --  105.10 -77.00  30.00   86
;
_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      -0.1020390000
_diffrn_orient_matrix_UB_12      -0.0260519000
_diffrn_orient_matrix_UB_13      0.0586217000
_diffrn_orient_matrix_UB_21      -0.2708586000
_diffrn_orient_matrix_UB_22      -0.0400120000
_diffrn_orient_matrix_UB_23      -0.0236484000
_diffrn_orient_matrix_UB_31      0.1008230000
_diffrn_orient_matrix_UB_32      -0.1347046000
_diffrn_orient_matrix_UB_33      -0.0042800000
_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         0.662
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.940
_reflns_number_gt                2411
_reflns_number_total             2714
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.330
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 
;
 Flack x determined using 885 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.2(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     182
_refine_ls_number_reflns         2714
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0486
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0833P)²+0.2681P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1350
_refine_ls_wR_factor_ref         0.1410
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00A(H00A)
1.b Aromatic/amide H refined with riding coordinates:
 N003(H003), N004(H004), C006(H006), C008(H008), C00C(H00C), C00D(H00D),
 C00E(H00E), C00G(H00G), C00H(H00H), C00J(H00J), C00K(H00K)
1.c Idealised Me refined as rotating group:
 C00I(H00B,H00F,H00I)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.1507(4) 0.5589(2) 0.18941(8) 0.0250(5) Uani 1 1 d . . . . .
N002 N 0.4514(5) 0.7167(3) 0.04471(10) 0.0248(6) Uani 1 1 d . . . . .
N003 N 0.5857(5) 0.5232(3) 0.20868(9) 0.0214(6) Uani 1 1 d . . . . .
H003 H 0.750253 0.527336 0.196472 0.026 Uiso 1 1 calc R U . . .
N004 N 0.6820(5) 0.6531(3) 0.04191(10) 0.0259(6) Uani 1 1 d . . . . .
H004 H 0.800350 0.655048 0.015253 0.031 Uiso 1 1 calc R U . . .
C005 C 0.3874(6) 0.5598(3) 0.17564(11) 0.0197(6) Uani 1 1 d . . . . .
C006 C 0.6927(6) 0.5866(3) 0.08820(12) 0.0234(7) Uani 1 1 d . . . . .
H006 H 0.834921 0.532809 0.097826 0.028 Uiso 1 1 calc R U . . .
C007 C 0.4664(6) 0.6067(3) 0.12071(12) 0.0216(6) Uani 1 1 d . . . . .
C008 C 0.2770(6) 0.4778(3) 0.37433(12) 0.0236(7) Uani 1 1 d . . . . .
H008 H 0.222895 0.419276 0.347330 0.028 Uiso 1 1 calc R U . . .
C009 C 0.6064(6) 0.5723(3) 0.30844(12) 0.0211(6) Uani 1 1 d . . . . .
C00A C 0.5386(6) 0.4765(3) 0.26424(11) 0.0225(6) Uani 1 1 d . . . . .
H00A H 0.345351 0.455669 0.267618 0.027 Uiso 1 1 calc R U . . .
C00B C 0.5540(7) 0.6519(3) 0.40287(12) 0.0255(7) Uani 1 1 d . . . . .
C00C C 0.3164(6) 0.6905(3) 0.09083(12) 0.0249(7) Uani 1 1 d . . . . .
H00C H 0.148281 0.723523 0.101101 0.030 Uiso 1 1 calc R U . . .
C00D C 0.1595(7) 0.4756(3) 0.42533(12) 0.0279(7) Uani 1 1 d . . . . .
H00D H 0.023759 0.416735 0.432908 0.034 Uiso 1 1 calc R U . . .
C00E C 0.7980(6) 0.6601(3) 0.29989(12) 0.0251(7) Uani 1 1 d . . . . .
H00E H 0.884233 0.663525 0.265163 0.030 Uiso 1 1 calc R U . . .
C00F C 0.4775(6) 0.5656(3) 0.36114(12) 0.0226(6) Uani 1 1 d . . . . .
C00G C 0.7508(7) 0.7419(3) 0.39154(13) 0.0273(7) Uani 1 1 d . . . . .
H00G H 0.799625 0.800126 0.419086 0.033 Uiso 1 1 calc R U . . .
C00H C 0.8720(7) 0.7458(3) 0.34103(12) 0.0274(7) Uani 1 1 d . . . . .
H00H H 1.005370 0.805996 0.333736 0.033 Uiso 1 1 calc R U . . .
C00I C 0.6975(6) 0.3581(3) 0.27285(12) 0.0251(7) Uani 1 1 d . . . . .
H00B H 0.632868 0.293794 0.247677 0.038 Uiso 1 1 calc R U . . .
H00F H 0.676105 0.329781 0.310898 0.038 Uiso 1 1 calc R U . . .
H00I H 0.886122 0.374267 0.265529 0.038 Uiso 1 1 calc R U . . .
C00J C 0.4301(7) 0.6457(3) 0.45536(13) 0.0294(7) Uani 1 1 d . . . . .
H00J H 0.481804 0.702464 0.483284 0.035 Uiso 1 1 calc R U . . .
C00K C 0.2380(7) 0.5595(3) 0.46632(13) 0.0310(7) Uani 1 1 d . . . . .
H00K H 0.157729 0.556386 0.501661 0.037 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C005 1.236(3) . ?
N002 N004 1.348(4) . ?
N002 C00C 1.341(4) . ?
N003 H003 0.8800 . ?
N003 C005 1.339(4) . ?
N003 C00A 1.461(3) . ?
N004 H004 0.8800 . ?
N004 C006 1.336(4) . ?
C005 C007 1.482(4) . ?
C006 H006 0.9500 . ?
C006 C007 1.402(4) . ?
C007 C00C 1.383(4) . ?
C008 H008 0.9500 . ?
C008 C00D 1.374(4) . ?
C008 C00F 1.420(4) . ?
C009 C00A 1.529(4) . ?
C009 C00E 1.366(4) . ?
C009 C00F 1.438(4) . ?
C00A H00A 1.0000 . ?
C00A C00I 1.521(5) . ?
C00B C00F 1.429(4) . ?
C00B C00G 1.413(5) . ?
C00B C00J 1.422(4) . ?
C00C H00C 0.9500 . ?
C00D H00D 0.9500 . ?
C00D C00K 1.403(5) . ?
C00E H00E 0.9500 . ?
C00E C00H 1.412(4) . ?
C00G H00G 0.9500 . ?
C00G C00H 1.372(4) . ?
C00H H00H 0.9500 . ?
C00I H00B 0.9800 . ?
C00I H00F 0.9800 . ?
C00I H00I 0.9800 . ?
C00J H00J 0.9500 . ?
C00J C00K 1.366(5) . ?
C00K H00K 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00C N002 N004 111.7(3) . . ?
C005 N003 H003 118.8 . . ?
C005 N003 C00A 122.4(2) . . ?
C00A N003 H003 118.8 . . ?
N002 N004 H004 127.3 . . ?
C006 N004 N002 105.4(2) . . ?
C006 N004 H004 127.3 . . ?
O001 C005 N003 123.4(3) . . ?
O001 C005 C007 120.3(3) . . ?
N003 C005 C007 116.2(2) . . ?
N004 C006 H006 124.5 . . ?
N004 C006 C007 111.1(3) . . ?
C007 C006 H006 124.5 . . ?
C006 C007 C005 132.3(3) . . ?
C00C C007 C005 123.4(3) . . ?
C00C C007 C006 104.3(3) . . ?
C00D C008 H008 119.3 . . ?
C00D C008 C00F 121.4(3) . . ?
C00F C008 H008 119.3 . . ?
C00E C009 C00A 121.2(3) . . ?
C00E C009 C00F 119.2(3) . . ?
C00F C009 C00A 119.5(3) . . ?
N003 C00A C009 112.4(3) . . ?
N003 C00A H00A 108.1 . . ?
N003 C00A C00I 109.3(2) . . ?
C009 C00A H00A 108.1 . . ?
C00I C00A C009 110.7(2) . . ?
C00I C00A H00A 108.1 . . ?
C00G C00B C00F 119.8(3) . . ?
C00G C00B C00J 120.9(3) . . ?
C00J C00B C00F 119.3(3) . . ?
N002 C00C C007 107.5(3) . . ?
N002 C00C H00C 126.2 . . ?
C007 C00C H00C 126.2 . . ?
C008 C00D H00D 119.7 . . ?
C008 C00D C00K 120.7(3) . . ?
C00K C00D H00D 119.7 . . ?
C009 C00E H00E 119.0 . . ?
C009 C00E C00H 122.1(3) . . ?
C00H C00E H00E 119.0 . . ?
C008 C00F C009 123.7(3) . . ?
C008 C00F C00B 117.7(3) . . ?
C00B C00F C009 118.6(3) . . ?
C00B C00G H00G 119.8 . . ?
C00H C00G C00B 120.4(3) . . ?
C00H C00G H00G 119.8 . . ?
C00E C00H H00H 120.1 . . ?
C00G C00H C00E 119.9(3) . . ?
C00G C00H H00H 120.1 . . ?
C00A C00I H00B 109.5 . . ?
C00A C00I H00F 109.5 . . ?
C00A C00I H00I 109.5 . . ?
H00B C00I H00F 109.5 . . ?
H00B C00I H00I 109.5 . . ?
H00F C00I H00I 109.5 . . ?
C00B C00J H00J 119.5 . . ?
C00K C00J C00B 121.1(3) . . ?
C00K C00J H00J 119.5 . . ?
C00D C00K H00K 120.0 . . ?
C00J C00K C00D 119.9(3) . . ?
C00J C00K H00K 120.0 . . ?

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
O001 C005 C007 C006 -158.2(3) . . . . ?
O001 C005 C007 C00C 24.7(5) . . . . ?
N002 N004 C006 C007 0.5(3) . . . . ?
N003 C005 C007 C006 23.7(5) . . . . ?
N003 C005 C007 C00C -153.5(3) . . . . ?
N004 N002 C00C C007 1.0(4) . . . . ?
N004 C006 C007 C005 -177.5(3) . . . . ?
N004 C006 C007 C00C 0.0(4) . . . . ?
C005 N003 C00A C009 -103.6(3) . . . . ?
C005 N003 C00A C00I 133.0(3) . . . . ?
C005 C007 C00C N002 177.2(3) . . . . ?
C006 C007 C00C N002 -0.6(4) . . . . ?
C008 C00D C00K C00J 1.1(5) . . . . ?
C009 C00E C00H C00G 0.3(5) . . . . ?
C00A N003 C005 O001 1.0(5) . . . . ?
C00A N003 C005 C007 179.1(3) . . . . ?
C00A C009 C00E C00H -177.1(3) . . . . ?
C00A C009 C00F C008 -3.4(5) . . . . ?
C00A C009 C00F C00B 176.7(3) . . . . ?
C00B C00G C00H C00E 0.6(5) . . . . ?
C00B C00J C00K C00D -0.3(5) . . . . ?
C00C N002 N004 C006 -0.9(3) . . . . ?
C00D C008 C00F C009 -179.8(3) . . . . ?
C00D C008 C00F C00B 0.1(5) . . . . ?
C00E C009 C00A N003 -29.1(4) . . . . ?
C00E C009 C00A C00I 93.5(3) . . . . ?
C00E C009 C00F C008 -179.8(3) . . . . ?
C00E C009 C00F C00B 0.3(4) . . . . ?
C00F C008 C00D C00K -1.0(5) . . . . ?
C00F C009 C00A N003 154.6(3) . . . . ?
C00F C009 C00A C00I -82.8(3) . . . . ?
C00F C009 C00E C00H -0.8(5) . . . . ?
C00F C00B C00G C00H -1.0(5) . . . . ?
C00F C00B C00J C00K -0.6(5) . . . . ?
C00G C00B C00F C008 -179.4(3) . . . . ?
C00G C00B C00F C009 0.5(5) . . . . ?
C00G C00B C00J C00K 179.4(3) . . . . ?
C00J C00B C00F C008 0.7(5) . . . . ?
C00J C00B C00F C009 -179.4(3) . . . . ?
C00J C00B C00G C00H 179.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.415
_oxdiff_exptl_absorpt_empirical_full_min 0.684
####################################################################### 
# 
# 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_S_HL1
_database_code_depnum_ccdc_archive 'CCDC 2378498'
loop_
_audit_author_name
_audit_author_address
'Guo-Quan HUANG'
;Jinan University
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-29
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H13 N3 O'
_chemical_formula_sum            'C12 H13 N3 O'
_chemical_formula_weight         215.25
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C  H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.3663(2)
_cell_length_b                   5.08920(10)
_cell_length_c                   11.5614(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.3050(10)
_cell_angle_gamma                90
_cell_volume                     547.764(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7335
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.3440
_cell_measurement_theta_min      3.8320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.697
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67870
_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            ?
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             228
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10392
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.204
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -82.00 -56.00   0.50    0.50    --   -2.20 -57.00 -60.00   52
  2  ω    -13.00  18.00   0.50    0.50    --   -2.20 -19.00-180.00   62
  3  ω     40.00  80.00   0.50    0.50    --   -2.20  57.00-180.00   80
  4  ω    -34.00  -2.00   0.50    0.50    --   -2.20 -57.00 -60.00   64
  5  ω    -36.00  -1.00   0.50    0.50    --   -2.20 -82.00 -30.00   70
  6  ω    -91.00 -61.00   0.50    0.50    --   -2.20 -19.00-180.00   60
  7  ω     51.00  84.00   0.50    0.50    --   -2.20   0.00 120.00   66
  8  ω    -12.00  39.00   0.50    0.50    --   -2.20   0.00 120.00  102
  9  ω    -89.00 -30.00   0.50    0.50    --   -2.20   0.00 120.00  118
 10  ω    -91.00 -61.00   0.50    0.50    --   -2.20 -19.00 120.00   60
 11  ω    -27.00  18.00   0.50    0.50    --   -2.20  57.00-180.00   90
 12  ω     -1.00  25.00   0.50    0.50    --   -2.20 -19.00 120.00   52
 13  ω    -19.00  30.00   0.50    0.50    --    2.20  38.00  90.00   98
 14  ω    -16.00  59.00   0.50    0.50    --    2.20  38.00 -90.00  150
 15  ω     56.00  83.00   0.50    0.50    --    2.20  38.00  90.00   54
 16  ω    -73.00 -47.00   0.50    0.50    --    2.20 -19.00 -60.00   52
 17  ω    -84.00 -56.00   0.50    0.50    --    2.20 -38.00-120.00   56
 18  ω      1.00  29.00   0.50    0.50    --    2.20 -19.00 -60.00   56
 19  ω     -1.00  24.00   0.50    0.50    --    2.20 -38.00-120.00   50
 20  ω    -51.00 -26.00   0.50    0.50    --    2.20 -38.00-120.00   50
 21  ω     79.00 106.00   0.50    0.94    --  106.30  76.00 129.26   54
 22  ω     78.00 103.00   0.50    0.94    --  106.30  77.00 -45.21   50
 23  ω     81.00 132.00   0.50    0.94    --  106.30  58.00  -9.90  102
 24  ω     76.00 102.00   0.50    0.94    --  106.30  77.00 150.00   52
 25  ω     78.00 105.00   0.50    0.94    --  106.30  71.00  -3.97   54
 26  ω     78.00 105.00   0.50    0.94    --  106.30  78.00-162.29   54
 27  ω    159.00 185.00   0.50    0.94    --  106.30  77.00 150.00   52
 28  ω     83.00 108.00   0.50    0.94    --  106.30  57.00 -90.00   50
 29  ω     76.00 102.00   0.50    0.94    --  106.30  77.00 -90.00   52
 30  ω     77.00 103.00   0.50    0.94    --  106.30  77.00   0.00   52
 31  ω     82.00 108.00   0.50    0.94    --  106.30  57.00-120.00   52
 32  ω     18.00 139.00   0.50    0.94    --  106.30 -82.00  90.00  242
 33  ω    116.00 174.00   0.50    0.94    --  106.30  51.00  50.98  116
 34  ω     83.00 142.00   0.50    0.94    --  106.30  55.00  39.84  118
 35  ω     82.00 196.00   0.50    0.94    --  106.30  55.00 -43.36  228
 36  ω     87.00 114.00   0.50    0.94    --  106.30  33.00 139.44   54
 37  ω     18.00 139.00   0.50    0.94    --  106.30 -82.00 -90.00  242
 38  ω     85.00 110.00   0.50    0.94    --  106.30  51.00  50.98   50
 39  ω     58.00 135.00   0.50    0.94    --  106.30 -82.00 150.00  154
 40  ω     20.00  50.00   0.50    0.94    --  106.30 -82.00 150.00   60
 41  ω    140.00 166.00   0.50    0.94    --  106.30  44.00 115.20   52
 42  ω    161.00 192.00   0.50    0.94    --  106.30  61.00-165.78   62
 43  ω     87.00 140.00   0.50    0.94    --  106.30  38.00-180.00  106
 44  ω     85.00 114.00   0.50    0.94    --  106.30  38.00 -90.00   58
 45  ω     77.00 102.00   0.50    0.94    --  106.30  77.00  30.00   50
 46  ω     83.00 108.00   0.50    0.94    --  106.30  57.00-180.00   50
 47  ω     83.00 152.00   0.50    0.94    --  106.30  57.00-150.00  138
 48  ω     82.00 109.00   0.50    0.94    --  106.30  57.00  30.00   54
 49  ω     83.00 108.00   0.50    0.94    --  106.30  57.00  90.00   50
 50  ω     82.00 107.00   0.50    0.94    --  106.30  60.00 137.79   50
 51  ω     76.00 102.00   0.50    0.94    --  106.30  77.00-120.00   52
 52  ω     84.00 112.00   0.50    0.94    --  106.30  44.00 115.20   56
 53  ω     71.00 125.00   0.50    0.94    --  106.30 -82.00   0.00  108
 54  ω     85.00 123.00   0.50    0.94    --  106.30  38.00  30.00   76
 55  ω     83.00 109.00   0.50    0.94    --  106.30  57.00 150.00   52
 56  ω     78.00 104.00   0.50    0.94    --  106.30  68.00-155.82   52
 57  ω     76.00 102.00   0.50    0.94    --  106.30  77.00  90.00   52
 58  ω     77.00 102.00   0.50    0.94    --  106.30  77.00  60.00   50
 59  ω    115.00 194.00   0.50    0.94    --  106.30  77.00  60.00  158
 60  ω     95.00 157.00   0.50    0.94    --  106.30  38.00 -60.00  124
 61  ω     85.00 195.00   0.50    0.94    --  106.30  38.00 150.00  220
 62  ω     84.00 154.00   0.50    0.94    --  106.30  48.00-115.73  140
 63  ω     23.00  60.00   0.50    0.94    --  106.30 -82.00   0.00   74
 64  ω     76.00 102.00   0.50    0.94    --  106.30  77.00 -60.00   52
 65  ω     82.00 110.00   0.50    0.94    --  106.30  57.00  60.00   56
 66  ω    131.00 167.00   0.50    0.94    --  106.30  77.00   0.00   72
 67  ω     82.00 108.00   0.50    0.94    --  106.30  56.00  78.14   52
 68  ω    150.00 175.00   0.50    0.94    --  106.30  58.00  -9.90   50
 69  ω     80.00 106.00   0.50    0.94    --  106.30  61.00-165.78   52
 70  ω    133.00 158.00   0.50    0.94    --  106.30  38.00 -78.13   50
 71  ω     87.00 114.00   0.50    0.94    --  106.30  38.00 -78.13   54
;
_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      0.0571199000
_diffrn_orient_matrix_UB_12      -0.2438216000
_diffrn_orient_matrix_UB_13      -0.0591556000
_diffrn_orient_matrix_UB_21      0.0455082000
_diffrn_orient_matrix_UB_22      -0.1223602000
_diffrn_orient_matrix_UB_23      0.1202802000
_diffrn_orient_matrix_UB_31      -0.1484809000
_diffrn_orient_matrix_UB_32      -0.1312451000
_diffrn_orient_matrix_UB_33      -0.0022924000
_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         0.762
_reflns_Friedel_fraction_full    0.984
_reflns_Friedel_fraction_max     0.946
_reflns_number_gt                2184
_reflns_number_total             2278
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.190
_refine_diff_density_min         -0.194
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.08(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2278
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.112
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+0.2985P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.0943
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C009(H009)
2.b Aromatic/amide H refined with riding coordinates:
 N002(H002), N003(H003), C007(H007), C00A(H00A), C00B(H00B), C00D(H00F),
 C00E(H00G), C00F(H00H), C00G(H00I)
2.c Idealised Me refined as rotating group:
 C00C(H00C,H00D,H00E)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.4929(2) 0.1996(3) 0.81460(16) 0.0247(4) Uani 1 1 d . . . . .
N002 N 0.4209(2) 0.6258(4) 0.81504(19) 0.0223(5) Uani 1 1 d . . . . .
H002 H 0.444712 0.788602 0.834238 0.027 Uiso 1 1 calc R U . . .
N003 N 0.8523(2) 0.7314(4) 0.96630(18) 0.0219(5) Uani 1 1 d . . . . .
H003 H 0.904479 0.851384 1.006175 0.026 Uiso 1 1 calc R U . . .
N004 N 0.9079(2) 0.5120(4) 0.92127(18) 0.0229(5) Uani 1 1 d . . . . .
C005 C 0.5207(3) 0.4355(5) 0.8341(2) 0.0200(5) Uani 1 1 d . . . . .
C006 C 0.2657(3) 0.5226(5) 0.6331(2) 0.0230(5) Uani 1 1 d . . . . .
C007 C 0.7945(3) 0.3860(5) 0.8697(2) 0.0219(5) Uani 1 1 d . . . . .
H007 H 0.799700 0.223312 0.830063 0.026 Uiso 1 1 calc R U . . .
C008 C 0.6659(3) 0.5211(5) 0.8803(2) 0.0201(5) Uani 1 1 d . . . . .
C009 C 0.2743(3) 0.5712(5) 0.7635(2) 0.0211(5) Uani 1 1 d . . . . .
H009 H 0.239909 0.409513 0.801109 0.025 Uiso 1 1 calc R U . . .
C00A C 0.7095(3) 0.7443(5) 0.9431(2) 0.0210(5) Uani 1 1 d . . . . .
H00A H 0.649123 0.880951 0.965594 0.025 Uiso 1 1 calc R U . . .
C00B C 0.3535(3) 0.6568(6) 0.5640(2) 0.0335(7) Uani 1 1 d . . . . .
H00B H 0.420621 0.781951 0.598298 0.040 Uiso 1 1 calc R U . . .
C00C C 0.1800(3) 0.8002(5) 0.7924(2) 0.0260(5) Uani 1 1 d . . . . .
H00C H 0.180733 0.814104 0.876970 0.039 Uiso 1 1 calc R U . . .
H00D H 0.081418 0.770625 0.756786 0.039 Uiso 1 1 calc R U . . .
H00E H 0.216990 0.963314 0.761900 0.039 Uiso 1 1 calc R U . . .
C00D C 0.1660(4) 0.3460(6) 0.5803(3) 0.0366(7) Uani 1 1 d . . . . .
H00F H 0.102571 0.256893 0.625696 0.044 Uiso 1 1 calc R U . . .
C00E C 0.3441(4) 0.6096(7) 0.4450(3) 0.0438(8) Uani 1 1 d . . . . .
H00G H 0.404402 0.703084 0.398448 0.053 Uiso 1 1 calc R U . . .
C00F C 0.2479(5) 0.4285(7) 0.3943(3) 0.0476(10) Uani 1 1 d . . . . .
H00H H 0.243556 0.393158 0.313334 0.057 Uiso 1 1 calc R U . . .
C00G C 0.1583(5) 0.2990(6) 0.4614(3) 0.0495(9) Uani 1 1 d . . . . .
H00I H 0.090544 0.176215 0.426189 0.059 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
O001 C005 1.244(3) . ?
N002 H002 0.8800 . ?
N002 C005 1.348(3) . ?
N002 C009 1.462(3) . ?
N003 H003 0.8800 . ?
N003 N004 1.359(3) . ?
N003 C00A 1.337(3) . ?
N004 C007 1.325(3) . ?
C005 C008 1.471(4) . ?
C006 C009 1.521(3) . ?
C006 C00B 1.388(4) . ?
C006 C00D 1.388(4) . ?
C007 H007 0.9500 . ?
C007 C008 1.405(4) . ?
C008 C00A 1.386(3) . ?
C009 H009 1.0000 . ?
C009 C00C 1.521(3) . ?
C00A H00A 0.9500 . ?
C00B H00B 0.9500 . ?
C00B C00E 1.390(4) . ?
C00C H00C 0.9800 . ?
C00C H00D 0.9800 . ?
C00C H00E 0.9800 . ?
C00D H00F 0.9500 . ?
C00D C00G 1.390(4) . ?
C00E H00G 0.9500 . ?
C00E C00F 1.374(6) . ?
C00F H00H 0.9500 . ?
C00F C00G 1.372(6) . ?
C00G H00I 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C005 N002 H002 118.9 . . ?
C005 N002 C009 122.2(2) . . ?
C009 N002 H002 118.9 . . ?
N004 N003 H003 123.8 . . ?
C00A N003 H003 123.8 . . ?
C00A N003 N004 112.4(2) . . ?
C007 N004 N003 104.4(2) . . ?
O001 C005 N002 122.4(2) . . ?
O001 C005 C008 121.2(2) . . ?
N002 C005 C008 116.3(2) . . ?
C00B C006 C009 121.4(2) . . ?
C00B C006 C00D 118.6(3) . . ?
C00D C006 C009 120.1(2) . . ?
N004 C007 H007 123.9 . . ?
N004 C007 C008 112.1(2) . . ?
C008 C007 H007 123.9 . . ?
C007 C008 C005 126.2(2) . . ?
C00A C008 C005 129.8(2) . . ?
C00A C008 C007 103.9(2) . . ?
N002 C009 C006 112.3(2) . . ?
N002 C009 H009 108.2 . . ?
N002 C009 C00C 107.9(2) . . ?
C006 C009 H009 108.2 . . ?
C006 C009 C00C 111.9(2) . . ?
C00C C009 H009 108.2 . . ?
N003 C00A C008 107.2(2) . . ?
N003 C00A H00A 126.4 . . ?
C008 C00A H00A 126.4 . . ?
C006 C00B H00B 119.8 . . ?
C006 C00B C00E 120.5(3) . . ?
C00E C00B H00B 119.8 . . ?
C009 C00C H00C 109.5 . . ?
C009 C00C H00D 109.5 . . ?
C009 C00C H00E 109.5 . . ?
H00C C00C H00D 109.5 . . ?
H00C C00C H00E 109.5 . . ?
H00D C00C H00E 109.5 . . ?
C006 C00D H00F 119.8 . . ?
C006 C00D C00G 120.4(3) . . ?
C00G C00D H00F 119.8 . . ?
C00B C00E H00G 119.8 . . ?
C00F C00E C00B 120.4(3) . . ?
C00F C00E H00G 119.8 . . ?
C00E C00F H00H 120.2 . . ?
C00G C00F C00E 119.6(3) . . ?
C00G C00F H00H 120.2 . . ?
C00D C00G H00I 119.7 . . ?
C00F C00G C00D 120.5(3) . . ?
C00F C00G H00I 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O001 C005 C008 C007 24.0(4) . . . . ?
O001 C005 C008 C00A -155.6(2) . . . . ?
N002 C005 C008 C007 -156.3(2) . . . . ?
N002 C005 C008 C00A 24.1(4) . . . . ?
N003 N004 C007 C008 0.1(3) . . . . ?
N004 N003 C00A C008 0.6(3) . . . . ?
N004 C007 C008 C005 -179.5(2) . . . . ?
N004 C007 C008 C00A 0.2(3) . . . . ?
C005 N002 C009 C006 -75.4(3) . . . . ?
C005 N002 C009 C00C 160.8(2) . . . . ?
C005 C008 C00A N003 179.2(2) . . . . ?
C006 C00B C00E C00F -0.2(5) . . . . ?
C006 C00D C00G C00F -0.8(5) . . . . ?
C007 C008 C00A N003 -0.5(3) . . . . ?
C009 N002 C005 O001 -3.6(4) . . . . ?
C009 N002 C005 C008 176.6(2) . . . . ?
C009 C006 C00B C00E 180.0(3) . . . . ?
C009 C006 C00D C00G -179.5(3) . . . . ?
C00A N003 N004 C007 -0.5(3) . . . . ?
C00B C006 C009 N002 -35.1(3) . . . . ?
C00B C006 C009 C00C 86.4(3) . . . . ?
C00B C006 C00D C00G 2.2(5) . . . . ?
C00B C00E C00F C00G 1.7(5) . . . . ?
C00D C006 C009 N002 146.6(2) . . . . ?
C00D C006 C009 C00C -91.9(3) . . . . ?
C00D C006 C00B C00E -1.7(4) . . . . ?
C00E C00F C00G C00D -1.2(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.985
_oxdiff_exptl_absorpt_empirical_full_min 0.442
####################################################################### 
# 
# 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_S_1
_database_code_depnum_ccdc_archive 'CCDC 2378502'
loop_
_audit_author_name
_audit_author_address
'Guo-Quan HUANG'
;Jinan University
China
;
_audit_update_record             
;
2024-08-19 deposited with the CCDC.	2025-11-19 downloaded from the CCDC.
;
_audit_creation_date             2024-06-04
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C36 H36 Cu3 N9 O3), 2(C2 H6 O)'
_chemical_formula_sum            'C112 H120 Cu9 N27 O11'
_chemical_formula_weight         2592.20
_chemical_absolute_configuration rmad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   9.0903(2)
_cell_length_b                   19.5430(4)
_cell_length_c                   33.1835(9)
_cell_angle_alpha                90
_cell_angle_beta                 97.787(2)
_cell_angle_gamma                90
_cell_volume                     5840.7(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26669
_cell_measurement_temperature    100.1(4)
_cell_measurement_theta_max      77.5190
_cell_measurement_theta_min      2.6230
_shelx_estimated_absorpt_T_max   0.655
_shelx_estimated_absorpt_T_min   0.392
_exptl_absorpt_coefficient_mu    2.308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80403
_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    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2660
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0754
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            50804
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.131
_diffrn_reflns_theta_min         3.513
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.1(4)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  53.02   0.38    3.00    --    0.90  38.00  30.00  179
  2  ω    -25.00  38.08   0.38    3.00    --    0.90  82.00 150.00  166
  3  ω    -13.00  38.30   0.38    3.00    --    0.90  82.00 -90.00  135
  4  ω    -31.00  23.72   0.38    3.00    --    0.90  82.00  90.00  144
  5  ω    -39.00  31.30   0.38    3.00    --    0.90 -82.00 -30.00  185
  6  ω     26.00 124.04   0.38   12.00    --  105.10 -57.00-120.00  258
  7  ω     16.00 130.76   0.38   12.00    --  105.10 -82.00  90.00  302
  8  ω     17.00  96.04   0.38   12.00    --  105.10 -77.00  30.00  208
  9  ω     57.00 136.42   0.38   12.00    --  105.10 -82.00-120.00  209
 10  ω    152.00 187.34   0.38   12.00    --  105.10  19.00  90.00   93
 11  ω    160.00 192.68   0.38   12.00    --  105.10  57.00 -30.00   86
 12  ω     59.00 127.02   0.38   12.00    --  105.10 -82.00   0.00  179
 13  ω     41.00  72.92   0.38   12.00    --  105.10 -82.00-180.00   84
 14  ω     79.00 107.12   0.38   12.00    --  105.10 -82.00-180.00   74
 15  ω    119.00 192.72   0.38   12.00    --  105.10  19.00 150.00  194
 16  ω     80.00 139.28   0.38   12.00    --  105.10  19.00  90.00  156
 17  ω     77.00 103.22   0.38   12.00    --  105.10  19.00 150.00   69
 18  ω     27.00  52.08   0.38   12.00    --  105.10 -82.00-120.00   66
 19  ω    101.00 187.64   0.38   12.00    --  105.10  38.00  30.00  228
 20  ω     18.00 132.00   0.38   12.00    --  105.10 -19.00  60.00  300
;
_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      -0.1204119000
_diffrn_orient_matrix_UB_12      -0.0327136000
_diffrn_orient_matrix_UB_13      0.0221974000
_diffrn_orient_matrix_UB_21      0.1038664000
_diffrn_orient_matrix_UB_22      -0.0610952000
_diffrn_orient_matrix_UB_23      0.0122930000
_diffrn_orient_matrix_UB_31      0.0630568000
_diffrn_orient_matrix_UB_32      0.0375879000
_diffrn_orient_matrix_UB_33      0.0393808000
_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         0.945
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.972
_reflns_number_gt                17570
_reflns_number_total             20099
_reflns_odcompleteness_completeness 99.85
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.520
_refine_diff_density_min         -1.021
_refine_diff_density_rms         0.191
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.10(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1558
_refine_ls_number_reflns         20099
_refine_ls_number_restraints     2794
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.1093
_refine_ls_restrained_S_all      0.986
_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)+(0.0875P)²+114.6736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2828
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.90(7)
 0.10(7)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1C,H1D,H1E} of C1, {H10A,H10B,H10C} of C10, All C(H,H)
  groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, {H79A,H79B,H79C} of C79, {H89A,H89B,H89C} of C89, {H23A,
  H23B,H23C} of C23, {H27A,H27B,H27C} of C27, {H55A,H55B,H55C} of C55, {H96A,
  H96B,H96C} of C96, {H17A,H17B,H17C} of C17, {H82A,H82B,H82C} of C82, {H56A,
  H56B,H56C} of C56
3. Restrained distances
 C5-C21 = C21-C93 = C93-C67 = C67-C68 = C68-C85 = C85-C5
 1.39 with sigma of 0.01
 C15-C107 = C107-C99 = C99-C87 = C87-C11 = C11-C83 = C83-C15
 1.39 with sigma of 0.01
 C22-C42 = C42-C88 = C88-C7 = C7-C60 = C60-C74 = C74-C22
 1.39 with sigma of 0.01
 C38-C28 = C30-C110 = C81-C64 = C20-C12 = C76-C72 = C90-C14 = C8-C4 = C36-C34 =
  C62-C46
 1.45 with sigma of 0.005
 C100-C81 = C81-C65 = C65-N10 = N10-N16 = N16-C100
 1.39 with sigma of 0.01
 N27-C77 = C77-C20 = C20-C45 = C45-N25 = N25-N27
 1.39 with sigma of 0.01
 N8-N21 = N21-C35 = C35-C8 = C8-C104 = C104-N8
 1.39 with sigma of 0.01
 N3-C41 = C41-C34 = C34-C108 = C108-N18 = N18-N3
 1.39 with sigma of 0.01
 N22-C26 = C26-C30 = C30-C66 = C66-N24 = N24-N22
 1.39 with sigma of 0.01
 N20-C39 = C39-C72 = C72-C69 = C69-N5 = N5-N20
 1.39 with sigma of 0.01
 N12-C70 = C70-C38 = C38-C58 = C58-N2 = N2-N12
 1.39 with sigma of 0.01
 N11-C24 = C24-C14 = C14-C84 = C84-N17 = N17-N11
 1.39 with sigma of 0.01
 N23-N26 = N26-C49 = C49-C62 = C62-C98 = C98-N23
 1.39 with sigma of 0.01
 C5-C93 \\sim C21-C67 \\sim C93-C68 \\sim C67-C85 \\sim C68-C5 \\sim C85-C21
 with sigma of 0.02
 C15-C99 \\sim C107-C87 \\sim C99-C11 \\sim C87-C83 \\sim C11-C15 \\sim C83-C107
 with sigma of 0.02
 C22-C88 \\sim C42-C7 \\sim C88-C60 \\sim C7-C74 \\sim C60-C22 \\sim C74-C42
 with sigma of 0.02
 C47-C23 \\sim C37-C17 \\sim C18-C1 \\sim C32-C10 \\sim C96-C78 \\sim C89-C57
\\sim C82-C112 \\sim C6-C56
 \\sim C79-C75
 with sigma of 0.005
 N13-C57 \\sim N9-C78 \\sim N4-C32 \\sim N1-C18 \\sim N19-C47 \\sim N15-C37
\\sim N6-C75 \\sim N14-C6 \\sim N7-
 C112
 with sigma of 0.005
 C50-C112 \\sim C6-C22 \\sim C75-C68 \\sim C37-C15 \\sim C86-C47 \\sim C48-C18
\\sim C40-C32 \\sim C92-C78
 \\sim C57-C29
 with sigma of 0.005
 N13-C64 \\sim N9-C110 \\sim N4-C28 \\sim N1-C12 \\sim N19-C76 \\sim N15-C90
\\sim N6-C4 \\sim N14-C36 ~
 N7-C46
 with sigma of 0.005
 O7-C76 \\sim O6-C90 \\sim O1-C4 \\sim O10-C36 \\sim O8-C46 \\sim O9-C64 \\sim
O3-C110 \\sim O4-C28 \\sim O11-
 C12
 with sigma of 0.005
 C32-C40 \\sim C32-C40A
 with sigma of 0.02
 C97-C102 \\sim C97A-C113
 with sigma of 0.02
 C97-C63 \\sim C97A-C63A
 with sigma of 0.02
 C102-C52 \\sim C113-C52A
 with sigma of 0.02
 C52-C40 \\sim C52A-C40A
 with sigma of 0.02
 C40-C51 \\sim C40A-C51A
 with sigma of 0.02
 C51-C63 \\sim C51A-C63A
 with sigma of 0.02
 C32-C52 \\sim C32-C52A
 with sigma of 0.04
 C32-C51 \\sim C32-C51A
 with sigma of 0.04
 C97-C52 \\sim C97A-C52A
 with sigma of 0.04
 C97-C51 \\sim C97A-C51A
 with sigma of 0.04
 C102-C40 \\sim C113-C40A
 with sigma of 0.04
 C102-C63 \\sim C113-C63A
 with sigma of 0.04
 C52-C51 \\sim C52A-C51A
 with sigma of 0.04
 C40-C63 \\sim C40A-C63A
 with sigma of 0.04
 C40-C32 \\sim C40A-C32
 with sigma of 0.005
 C78-C92 \\sim C78-C92A
 with sigma of 0.02
 C109-C111 \\sim C114-C1A
 with sigma of 0.02
 C109-C13 \\sim C114-C13A
 with sigma of 0.02
 C111-C53 \\sim C1A-C53A
 with sigma of 0.02
 C53-C92 \\sim C53A-C92A
 with sigma of 0.02
 C92-C33 \\sim C92A-C33A
 with sigma of 0.02
 C33-C13 \\sim C33A-C13A
 with sigma of 0.02
 C78-C53 \\sim C78-C53A
 with sigma of 0.04
 C78-C33 \\sim C78-C33A
 with sigma of 0.04
 C109-C53 \\sim C114-C53A
 with sigma of 0.04
 C109-C33 \\sim C114-C33A
 with sigma of 0.04
 C111-C92 \\sim C1A-C92A
 with sigma of 0.04
 C111-C13 \\sim C1A-C13A
 with sigma of 0.04
 C53-C33 \\sim C53A-C33A
 with sigma of 0.04
 C92-C13 \\sim C92A-C13A
 with sigma of 0.04
 C92A-C78 \\sim C92-C78
 with sigma of 0.005
 C6-C22 \\sim C6-C22A
 with sigma of 0.02
 C42-C88 \\sim C42A-C88A
 with sigma of 0.02
 C42-C22 \\sim C42A-C22A
 with sigma of 0.02
 C88-C7 \\sim C88A-C7A
 with sigma of 0.02
 C7-C60 \\sim C7A-C60A
 with sigma of 0.02
 C60-C74 \\sim C60A-C74A
 with sigma of 0.02
 C74-C22 \\sim C74A-C22A
 with sigma of 0.02
 C6-C42 \\sim C6-C42A
 with sigma of 0.04
 C6-C74 \\sim C6-C74A
 with sigma of 0.04
 C42-C7 \\sim C42A-C7A
 with sigma of 0.04
 C42-C74 \\sim C42A-C74A
 with sigma of 0.04
 C88-C60 \\sim C88A-C60A
 with sigma of 0.04
 C88-C22 \\sim C88A-C22A
 with sigma of 0.04
 C7-C74 \\sim C7A-C74A
 with sigma of 0.04
 C60-C22 \\sim C60A-C22A
 with sigma of 0.04
 C6-C22A \\sim C6-C22
 with sigma of 0.005
 C47-C86 \\sim C47-C86A
 with sigma of 0.02
 C101-C105 \\sim C115-C1B
 with sigma of 0.02
 C101-C2 \\sim C115-C2A
 with sigma of 0.02
 C105-C9 \\sim C1B-C9A
 with sigma of 0.02
 C9-C80 \\sim C9A-C80A
 with sigma of 0.02
 C80-C86 \\sim C80A-C86A
 with sigma of 0.02
 C86-C2 \\sim C86A-C2A
 with sigma of 0.02
 C47-C80 \\sim C47-C80A
 with sigma of 0.04
 C47-C2 \\sim C47-C2A
 with sigma of 0.04
 C101-C9 \\sim C115-C9A
 with sigma of 0.04
 C101-C86 \\sim C115-C86A
 with sigma of 0.04
 C105-C80 \\sim C1B-C80A
 with sigma of 0.04
 C105-C2 \\sim C1B-C2A
 with sigma of 0.04
 C9-C86 \\sim C9A-C86A
 with sigma of 0.04
 C80-C2 \\sim C80A-C2A
 with sigma of 0.04
 C86A-C47 \\sim C86-C47
 with sigma of 0.005
 C37-C15 \\sim C37-C15A
 with sigma of 0.02
 C11-C87 \\sim C11A-C87A
 with sigma of 0.02
 C11-C83 \\sim C11A-C83A
 with sigma of 0.02
 C87-C99 \\sim C87A-C99A
 with sigma of 0.02
 C99-C107 \\sim C99A-C116
 with sigma of 0.02
 C107-C15 \\sim C116-C15A
 with sigma of 0.02
 C15-C83 \\sim C15A-C83A
 with sigma of 0.02
 C37-C107 \\sim C37-C116
 with sigma of 0.04
 C37-C83 \\sim C37-C83A
 with sigma of 0.04
 C11-C99 \\sim C11A-C99A
 with sigma of 0.04
 C11-C15 \\sim C11A-C15A
 with sigma of 0.04
 C87-C107 \\sim C87A-C116
 with sigma of 0.04
 C87-C83 \\sim C87A-C83A
 with sigma of 0.04
 C99-C15 \\sim C99A-C15A
 with sigma of 0.04
 C107-C83 \\sim C116-C83A
 with sigma of 0.04
 C37-C15A \\sim C37-C15
 with sigma of 0.005
 C5-C21 \\sim C5A-C21A
 with sigma of 0.02
 C5-C85 \\sim C5A-C85A
 with sigma of 0.02
 C21-C93 \\sim C21A-C93A
 with sigma of 0.02
 C93-C67 \\sim C93A-C67A
 with sigma of 0.02
 C67-C68 \\sim C67A-C68A
 with sigma of 0.02
 C68-C85 \\sim C68A-C85A
 with sigma of 0.02
 C75-C67 \\sim C75-C67A
 with sigma of 0.04
 C75-C85 \\sim C75-C85A
 with sigma of 0.04
 C5-C93 \\sim C5A-C93A
 with sigma of 0.04
 C5-C68 \\sim C5A-C68A
 with sigma of 0.04
 C21-C67 \\sim C21A-C67A
 with sigma of 0.04
 C21-C85 \\sim C21A-C85A
 with sigma of 0.04
 C93-C68 \\sim C93A-C68A
 with sigma of 0.04
 C67-C85 \\sim C67A-C85A
 with sigma of 0.04
 C75-C68 \\sim C75-C68A
 with sigma of 0.005
 C112-C50 \\sim C112-C50A
 with sigma of 0.02
 C95-C73 \\sim C95A-C73A
 with sigma of 0.02
 C95-C31 \\sim C95A-C31A
 with sigma of 0.02
 C73-C19 \\sim C73A-C19A
 with sigma of 0.02
 C19-C50 \\sim C19A-C50A
 with sigma of 0.02
 C50-C61 \\sim C50A-C61A
 with sigma of 0.02
 C61-C31 \\sim C61A-C31A
 with sigma of 0.02
 C112-C19 \\sim C112-C19A
 with sigma of 0.04
 C112-C61 \\sim C112-C61A
 with sigma of 0.04
 C95-C19 \\sim C95A-C19A
 with sigma of 0.04
 C95-C61 \\sim C95A-C61A
 with sigma of 0.04
 C73-C50 \\sim C73A-C50A
 with sigma of 0.04
 C73-C31 \\sim C73A-C31A
 with sigma of 0.04
 C19-C61 \\sim C19A-C61A
 with sigma of 0.04
 C50-C31 \\sim C50A-C31A
 with sigma of 0.04
 C50A-C112 \\sim C50-C112
 with sigma of 0.005
 C100-C65 \\sim C81-N10 \\sim C65-N16 \\sim N10-C100 \\sim N16-C81
 with sigma of 0.02
 N27-C20 \\sim C77-C45 \\sim C20-N25 \\sim C45-N27 \\sim N25-C77
 with sigma of 0.02
 N8-C35 \\sim N21-C8 \\sim C35-C104 \\sim C8-N8 \\sim C104-N21
 with sigma of 0.02
 N3-C34 \\sim C41-C108 \\sim C34-N18 \\sim C108-N3 \\sim N18-C41
 with sigma of 0.02
 N22-C30 \\sim C26-C66 \\sim C30-N24 \\sim C66-N22 \\sim N24-C26
 with sigma of 0.02
 N20-C72 \\sim C39-C69 \\sim C72-N5 \\sim C69-N20 \\sim N5-C39
 with sigma of 0.02
 N12-C38 \\sim C70-C58 \\sim C38-N2 \\sim C58-N12 \\sim N2-C70
 with sigma of 0.02
 N11-C14 \\sim C24-C84 \\sim C14-N17 \\sim C84-N11 \\sim N17-C24
 with sigma of 0.02
 N23-C49 \\sim N26-C62 \\sim C49-C98 \\sim C62-N23 \\sim C98-N26
 with sigma of 0.02
 Cu9-N10 \\sim Cu9-N27 \\sim Cu7-N25 \\sim Cu7-N8 \\sim Cu6-N21 \\sim Cu6-N16
\\sim Cu3-N22 \\sim Cu3-N3 ~
 Cu8-N18 \\sim Cu8-N20 \\sim Cu4-N5 \\sim Cu4-N24 \\sim Cu2-N26 \\sim Cu2-N12
\\sim Cu5-N2 \\sim Cu5-N11 ~
 Cu1-N17 \\sim Cu1-N23
 with sigma of 0.005
4. Restrained planarity
 C5, C21, C93, C67, C68, C85
 with sigma of 0.1
 C15, C107, C99, C87, C11, C83
 with sigma of 0.1
 C22, C42, C88, C7, C60, C74
 with sigma of 0.1
 C100, C81, C65, N10, N16
 with sigma of 0.1
 N27, C77, C20, C45, N25
 with sigma of 0.1
 N8, N21, C35, C8, C104
 with sigma of 0.1
 N3, C41, C34, C108, N18
 with sigma of 0.1
 N22, C26, C30, C66, N24
 with sigma of 0.1
 N20, C39, C72, C69, N5
 with sigma of 0.1
 N12, C70, C38, C58, N2
 with sigma of 0.1
 N11, C24, C14, C84, N17
 with sigma of 0.1
 N23, N26, C49, C62, C98
 with sigma of 0.1
5. Rigid bond restraints
 Cu1, Cu5, N11, C24, C14, C84, N17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C11, C87, C99, C107, C15, C83, C11A, C87A, C99A, C116, C15A, C83A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C101, C105, C9, C80, C86, C2, C115, C1B, C9A, C80A, C86A, C2A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C97, C102, C52, C40, C51, C63, C97A, C113, C52A, C40A, C51A, C63A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C109, C111, C53, C92, C33, C13, C114, C1A, C53A, C92A, C33A, C13A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C95, C73, C19, C50, C61, C31, C95A, C73A, C19A, C50A, C61A, C31A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C42, C88, C7, C60, C74, C22, C42A, C88A, C7A, C60A, C74A, C22A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 C5, C21, C93, C67, C68, C85, C68A, C67A, C85A, C5A, C21A, C93A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
6. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cu5 \\sim N11 \\sim C24 \\sim C14 \\sim C84 \\sim N17: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C87 \\sim C99 \\sim C107 \\sim C15 \\sim C83 \\sim C11A \\sim C87A
\\sim C99A \\sim C116 \\sim C15A \\sim C83A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C101 \\sim C105 \\sim C9 \\sim C80 \\sim C86 \\sim C2 \\sim C115 \\sim C1B
\\sim C9A \\sim C80A \\sim C86A \\sim C2A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C97 \\sim C102 \\sim C52 \\sim C40 \\sim C51 \\sim C63 \\sim C97A \\sim C113
\\sim C52A \\sim C40A \\sim C51A \\sim C63A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C109 \\sim C111 \\sim C53 \\sim C92 \\sim C33 \\sim C13 \\sim C114 \\sim C1A
\\sim C53A \\sim C92A \\sim C33A \\sim C13A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C95 \\sim C73 \\sim C19 \\sim C50 \\sim C61 \\sim C31 \\sim C95A \\sim C73A
\\sim C19A \\sim C50A \\sim C61A \\sim C31A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C42 \\sim C88 \\sim C7 \\sim C60 \\sim C74 \\sim C22 \\sim C42A \\sim C88A
\\sim C7A \\sim C60A \\sim C74A \\sim C22A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
C5 \\sim C21 \\sim C93 \\sim C67 \\sim C68 \\sim C85 \\sim C68A \\sim C67A
\\sim C85A \\sim C5A \\sim C21A \\sim C93A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02 within 2A
Uanis(Cu1) \\sim Ueq, Uanis(Cu5) \\sim Ueq, Uanis(N11) \\sim Ueq, Uanis(C24)
\\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C84) \\sim Ueq, Uanis(N17) \\sim Ueq:
with sigma of 0.05 and sigma for terminal atoms of 0.08
Uanis(C11) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C99) \\sim Ueq, Uanis(C107)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C11A) \\sim Ueq,
Uanis(C87A) \\sim Ueq, Uanis(C99A) \\sim Ueq, Uanis(C116) \\sim Ueq,
Uanis(C15A) \\sim Ueq, Uanis(C83A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.08
Uanis(C101) \\sim Ueq, Uanis(C105) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C115) \\sim Ueq,
Uanis(C1B) \\sim Ueq, Uanis(C9A) \\sim Ueq, Uanis(C80A) \\sim Ueq, Uanis(C86A)
\\sim Ueq, Uanis(C2A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
Uanis(C97) \\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C97A) \\sim Ueq,
Uanis(C113) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C40A) \\sim Ueq,
Uanis(C51A) \\sim Ueq, Uanis(C63A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.08
Uanis(C109) \\sim Ueq, Uanis(C111) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C92)
\\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C13) \\sim Ueq, Uanis(C114) \\sim Ueq,
Uanis(C1A) \\sim Ueq, Uanis(C53A) \\sim Ueq, Uanis(C92A) \\sim Ueq, Uanis(C33A)
\\sim Ueq, Uanis(C13A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
Uanis(C95) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C50)
\\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C95A) \\sim Ueq,
Uanis(C73A) \\sim Ueq, Uanis(C19A) \\sim Ueq, Uanis(C50A) \\sim Ueq,
Uanis(C61A) \\sim Ueq, Uanis(C31A) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.08
Uanis(C42) \\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C7) \\sim Ueq, Uanis(C60)
\\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(C42A) \\sim Ueq,
Uanis(C88A) \\sim Ueq, Uanis(C7A) \\sim Ueq, Uanis(C60A) \\sim Ueq, Uanis(C74A)
\\sim Ueq, Uanis(C22A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
Uanis(C5) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C93) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C68A) \\sim Ueq,
Uanis(C67A) \\sim Ueq, Uanis(C85A) \\sim Ueq, Uanis(C5A) \\sim Ueq, Uanis(C21A)
\\sim Ueq, Uanis(C93A) \\sim Ueq: with sigma of 0.05 and sigma for terminal
atoms of 0.08
7. Others
 Sof(H32A)=Sof(C97A)=Sof(H97A)=Sof(C63A)=Sof(H63A)=Sof(C51A)=Sof(H51A)=
 Sof(C40A)=Sof(C52A)=Sof(H52A)=Sof(C113)=Sof(H113)=1-FVAR(1)
 Sof(H32)=Sof(C97)=Sof(H97)=Sof(C102)=Sof(H102)=Sof(C52)=Sof(H52)=Sof(C40)=
 Sof(C51)=Sof(H51)=Sof(C63)=Sof(H63)=FVAR(1)
 Sof(H78A)=Sof(C1A)=Sof(H1A)=Sof(C53A)=Sof(H53A)=Sof(C92A)=Sof(C33A)=Sof(H33A)=
 Sof(C13A)=Sof(H13A)=Sof(C114)=Sof(H114)=1-FVAR(2)
 Sof(H78)=Sof(C109)=Sof(H109)=Sof(C111)=Sof(H111)=Sof(C53)=Sof(H53)=Sof(C92)=
 Sof(C33)=Sof(H33)=Sof(C13)=Sof(H13)=FVAR(2)
 Sof(H6B)=Sof(C88A)=Sof(H88A)=Sof(C7A)=Sof(H7AA)=Sof(C60A)=Sof(H60A)=Sof(C74A)=
 Sof(H74A)=Sof(C22A)=Sof(C42A)=Sof(H42A)=1-FVAR(3)
 Sof(H6A)=Sof(C42)=Sof(H42)=Sof(C88)=Sof(H88)=Sof(C7)=Sof(H7A)=Sof(C60)=
 Sof(H60)=Sof(C74)=Sof(H74)=Sof(C22)=FVAR(3)
 Sof(H47A)=Sof(C80A)=Sof(H80A)=Sof(C86A)=Sof(C2A)=Sof(H2A)=Sof(C115)=Sof(H115)=
 Sof(C1B)=Sof(H1B)=Sof(C9A)=Sof(H9AA)=1-FVAR(4)
 Sof(H47)=Sof(C101)=Sof(H101)=Sof(C105)=Sof(H105)=Sof(C9)=Sof(H9A)=Sof(C80)=
 Sof(H80)=Sof(C86)=Sof(C2)=Sof(H2)=FVAR(4)
 Sof(H37A)=Sof(C116)=Sof(H116)=Sof(C15A)=Sof(C83A)=Sof(H83A)=Sof(C11A)=
 Sof(H11B)=Sof(C87A)=Sof(H87A)=Sof(C99A)=Sof(H99A)=1-FVAR(5)
 Sof(H37)=Sof(C11)=Sof(H11)=Sof(C87)=Sof(H87)=Sof(C99)=Sof(H99)=Sof(C107)=
 Sof(H107)=Sof(C15)=Sof(C83)=Sof(H83)=FVAR(5)
 Sof(H75A)=Sof(C93A)=Sof(H93A)=Sof(C67A)=Sof(H67A)=Sof(C68A)=Sof(C85A)=
 Sof(H85A)=Sof(C5A)=Sof(H5A)=Sof(C21A)=Sof(H21A)=1-FVAR(6)
 Sof(H75)=Sof(C5)=Sof(H5)=Sof(C21)=Sof(H21)=Sof(C93)=Sof(H93)=Sof(C67)=
 Sof(H67)=Sof(C68)=Sof(C85)=Sof(H85)=FVAR(6)
 Sof(H11A)=Sof(C95A)=Sof(H95A)=Sof(C73A)=Sof(H73A)=Sof(C19A)=Sof(H19A)=
 Sof(C50A)=Sof(C61A)=Sof(H61A)=Sof(C31A)=Sof(H31A)=1-FVAR(7)
 Sof(H112)=Sof(C95)=Sof(H95)=Sof(C73)=Sof(H73)=Sof(C19)=Sof(H19)=Sof(C50)=
 Sof(C61)=Sof(H61)=Sof(C31)=Sof(H31)=FVAR(7)
8.a Ternary CH refined with riding coordinates:
 C6(H6A), C6(H6B), C18(H18), C32(H32), C32(H32A), C78(H78), C78(H78A),
 C112(H112), C112(H11A), C57(H57), C37(H37), C37(H37A), C75(H75), C75(H75A),
 C47(H47), C47(H47A)
8.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C103(H10D,H10E)
8.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), N6(H6), N14(H14), N7(H7), N15(H15), N9(H9), N19(H19B),
 C24(H24), C84(H84), C26(H26), C66(H66), C42(H42), C88(H88), C7(H7A), C60(H60),
 C74(H74), C54(H54), C71(H71), C16(H16), C94(H94), C44(H44), N13(H13B),
 C70(H70), C58(H58), C69(H69), C39(H39), C35(H35), C104(H104), C77(H77),
 C45(H45), C5(H5), C21(H21), C93(H93), C67(H67), C85(H85), C65(H65), C100(H100),
  C41(H41), C108(H108), C11(H11), C87(H87), C99(H99), C107(H107), C83(H83),
 C95(H95), C73(H73), C19(H19), C61(H61), C31(H31), C3(H3), C91(H91), C59(H59),
 C106(H106), C43(H43), C97(H97), C102(H102), C52(H52), C51(H51), C63(H63),
 C49(H49), C98(H98), C101(H101), C105(H105), C9(H9A), C80(H80), C2(H2),
 C109(H109), C111(H111), C53(H53), C33(H33), C13(H13), C97A(H97A), C63A(H63A),
 C51A(H51A), C52A(H52A), C113(H113), C1A(H1A), C53A(H53A), C33A(H33A),
 C13A(H13A), C114(H114), C88A(H88A), C7A(H7AA), C60A(H60A), C74A(H74A),
 C42A(H42A), C80A(H80A), C2A(H2A), C115(H115), C1B(H1B), C9A(H9AA), C116(H116),
 C83A(H83A), C11A(H11B), C87A(H87A), C99A(H99A), C93A(H93A), C67A(H67A),
 C85A(H85A), C5A(H5A), C21A(H21A), C95A(H95A), C73A(H73A), C19A(H19A),
 C61A(H61A), C31A(H31A)
8.d Fitted pentagon refined as free rotating group:
 C24(C14,C84,N17,N11), C26(C30,C66,N24,N22), C70(C38,C58,N2,N12), C69(C72,C39,
 N20,N5), C35(N21,N8,C104,C8), C77(C20,C45,N25,N27), C81(C65,N10,N16,C100),
 C41(N3,N18,C108,C34), C49(N26,N23,C98,C62)
8.e Fitted hexagon refined as free rotating group:
 C42(C88,C7,C60,C74,C22), C54(C71,C16,C48,C94,C44), C5(C21,C93,C67,C68,C85),
 C11(C87,C99,C107,C15,C83), C95(C73,C19,C50,C61,C31), C3(C91,C59,C29,C106,C43),
 C97(C102,C52,C40,C51,C63), C101(C105,C9,C80,C86,C2), C109(C111,C53,C92,C33,
 C13), C97A(C63A,C51A,C40A,C52A,C113), C1A(C53A,C92A,C33A,C13A,C114), C88A(C7A,
 C60A,C74A,C22A,C42A), C80A(C86A,C2A,C115,C1B,C9A), C116(C15A,C83A,C11A,C87A,
 C99A), C93A(C67A,C68A,C85A,C5A,C21A), C95A(C73A,C19A,C50A,C61A,C31A)
8.f Idealised Me refined as rotating group:
 C1(H1C,H1D,H1E), C10(H10A,H10B,H10C), C56(H56A,H56B,H56C), C82(H82A,H82B,
 H82C), C96(H96A,H96B,H96C), C17(H17A,H17B,H17C), C79(H79A,H79B,H79C), C89(H89A,
 H89B,H89C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C55(H55A,H55B,H55C)
8.g Idealised tetrahedral OH refined as rotating group:
 O2(H2B), O5(H5B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.6234(3) 0.40909(15) 0.27374(7) 0.0285(5) Uani 1 1 d D U . . .
Cu4 Cu 0.9195(3) 0.60687(15) 0.26257(6) 0.0269(5) Uani 1 1 d D . . . .
Cu6 Cu 1.2232(3) 0.44061(14) 0.20623(7) 0.0286(5) Uani 1 1 d D . . . .
Cu8 Cu 0.9639(3) 0.45114(13) 0.29521(7) 0.0266(5) Uani 1 1 d D . . . .
Cu9 Cu 1.2124(3) 0.60128(14) 0.21659(7) 0.0275(5) Uani 1 1 d D . . . .
Cu5 Cu 0.6189(3) 0.56661(14) 0.30306(7) 0.0277(5) Uani 1 1 d D U . . .
Cu3 Cu 0.8768(3) 0.48581(13) 0.19881(7) 0.0272(5) Uani 1 1 d D . . . .
Cu7 Cu 1.3032(3) 0.50738(13) 0.29626(8) 0.0286(5) Uani 1 1 d D . . . .
Cu2 Cu 0.5404(3) 0.53386(13) 0.20898(7) 0.0278(5) Uani 1 1 d D . . . .
O1 O 1.1830(12) 0.1873(5) 0.2946(3) 0.030(3) Uani 1 1 d D . . . .
O4 O 0.3975(13) 0.8393(6) 0.2545(3) 0.031(3) Uani 1 1 d D . . . .
O6 O 0.6483(13) 0.3582(5) 0.4511(3) 0.030(3) Uani 1 1 d D . . . .
N1 N 1.2534(15) 0.8292(5) 0.3307(4) 0.028(3) Uani 1 1 d D . . . .
H1 H 1.309824 0.831148 0.311172 0.033 Uiso 1 1 calc R U . . .
O8 O 0.3584(12) 0.3101(7) 0.0949(3) 0.033(3) Uani 1 1 d D . . . .
O10 O 0.7629(12) 0.1942(6) 0.1845(3) 0.034(3) Uani 1 1 d D . . . .
N4 N 0.4648(15) 0.8335(6) 0.1911(3) 0.028(3) Uani 1 1 d D . . . .
H4 H 0.514984 0.811201 0.174416 0.033 Uiso 1 1 calc R U . . .
O11 O 1.1736(13) 0.7644(6) 0.3800(3) 0.032(3) Uani 1 1 d D . . . .
N6 N 1.2947(14) 0.2246(7) 0.3554(3) 0.026(3) Uani 1 1 d D . . . .
H6 H 1.351603 0.255617 0.368906 0.032 Uiso 1 1 calc R U . . .
O3 O 0.6133(13) 0.7694(5) 0.1285(3) 0.032(3) Uani 1 1 d D . . . .
O7 O 0.9155(14) 0.5842(6) 0.4530(3) 0.037(3) Uani 1 1 d D . . . .
N14 N 0.9259(14) 0.1636(5) 0.2387(4) 0.027(3) Uani 1 1 d D . . . .
H14 H 1.002099 0.175689 0.256564 0.032 Uiso 1 1 calc R U . . .
N7 N 0.5196(16) 0.2344(5) 0.1277(4) 0.032(3) Uani 1 1 d D . . . .
H7 H 0.596391 0.228104 0.146536 0.039 Uiso 1 1 calc R U . . .
C1 C 1.2709(18) 0.9517(8) 0.3295(5) 0.033(4) Uani 1 1 d D . . . .
H1C H 1.256704 0.951232 0.299657 0.040 Uiso 1 1 calc R U . . .
H1D H 1.377013 0.948183 0.339568 0.040 Uiso 1 1 calc R U . . .
H1E H 1.231656 0.994535 0.339092 0.040 Uiso 1 1 calc R U . . .
C4 C 1.2494(16) 0.2334(4) 0.3156(3) 0.026(3) Uani 1 1 d D . . . .
N15 N 0.7636(14) 0.4594(6) 0.4673(3) 0.026(3) Uani 1 1 d D . . . .
H15 H 0.823231 0.490432 0.459203 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8737(11) 0.0929(6) 0.2382(4) 0.027(3) Uani 1 1 d D . . . .
H6A H 0.857270 0.075631 0.209555 0.033 Uiso 0.25(9) 1 calc R U P A 1
H6B H 0.861418 0.075976 0.209480 0.033 Uiso 0.75(9) 1 calc R U P A 2
N9 N 0.7137(15) 0.7092(7) 0.0800(3) 0.030(3) Uani 1 1 d D . . . .
H9 H 0.777550 0.677361 0.075212 0.036 Uiso 1 1 calc R U . . .
N19 N 1.0208(16) 0.6822(6) 0.4343(4) 0.031(3) Uani 1 1 d D . . . .
H19B H 1.083144 0.699576 0.418933 0.038 Uiso 1 1 calc R U . . .
O2 O 1.3625(15) 0.3393(8) 0.4172(4) 0.042(3) Uani 1 1 d . . . . .
H2B H 1.451766 0.336807 0.427683 0.063 Uiso 1 1 calc R U . . .
O9 O 0.8951(12) 0.5993(6) 0.0520(3) 0.034(3) Uani 1 1 d D . . . .
O5 O 1.0929(18) 0.3578(8) 0.0582(5) 0.056(4) Uani 1 1 d . . . . .
H5B H 1.166201 0.346044 0.074966 0.084 Uiso 1 1 calc R U . . .
C10 C 0.469(2) 0.9288(9) 0.1447(4) 0.032(4) Uani 1 1 d D . . . .
H10A H 0.476514 0.894404 0.123575 0.039 Uiso 1 1 calc R U . . .
H10B H 0.569233 0.943844 0.156080 0.039 Uiso 1 1 calc R U . . .
H10C H 0.412173 0.968136 0.132816 0.039 Uiso 1 1 calc R U . . .
C12 C 1.2259(16) 0.7689(4) 0.3473(3) 0.026(3) Uani 1 1 d D . . . .
C18 C 1.1894(11) 0.8918(6) 0.3450(4) 0.031(4) Uani 1 1 d D . . . .
H18 H 1.206545 0.892228 0.375425 0.038 Uiso 1 1 calc R U . . .
C24 C 0.6657(12) 0.5000(3) 0.3832(2) 0.028(3) Uani 1 1 d DG U . . .
H24 H 0.663451 0.539912 0.399470 0.033 Uiso 1 1 calc R U . . .
C14 C 0.6893(12) 0.4320(4) 0.39788(13) 0.024(3) Uani 1 1 d DG U . . .
C84 C 0.6842(12) 0.3878(3) 0.3638(2) 0.027(3) Uani 1 1 d DG U . . .
H84 H 0.696555 0.339567 0.364674 0.033 Uiso 1 1 calc R U . . .
N17 N 0.6575(11) 0.4284(4) 0.32803(14) 0.026(2) Uani 1 1 d DG U . . .
N11 N 0.6461(10) 0.4978(4) 0.3401(2) 0.026(2) Uani 1 1 d DG U . . .
C26 C 0.7654(11) 0.6005(4) 0.14386(19) 0.023(3) Uani 1 1 d DG . . . .
H26 H 0.730816 0.575347 0.119949 0.028 Uiso 1 1 calc R U . . .
C30 C 0.7598(11) 0.6727(3) 0.1482(2) 0.025(3) Uani 1 1 d DG . . . .
C66 C 0.8227(12) 0.6894(3) 0.1886(2) 0.023(3) Uani 1 1 d DG . . . .
H66 H 0.833159 0.734074 0.199841 0.028 Uiso 1 1 calc R U . . .
N24 N 0.8671(11) 0.6275(4) 0.20911(15) 0.025(3) Uani 1 1 d DG . . . .
N22 N 0.8317(12) 0.5726(3) 0.1815(2) 0.025(3) Uani 1 1 d DG . . . .
C28 C 0.4558(18) 0.8078(4) 0.2282(3) 0.029(3) Uani 1 1 d D . . . .
C32 C 0.3923(11) 0.8981(6) 0.1781(4) 0.033(4) Uani 1 1 d D . . . .
H32 H 0.398699 0.930368 0.201630 0.039 Uiso 0.39(5) 1 calc R U P B 1
H32A H 0.404062 0.930226 0.201743 0.039 Uiso 0.61(5) 1 calc R U P B 2
C36 C 0.8608(16) 0.2105(4) 0.2128(4) 0.027(3) Uani 1 1 d D . . . .
C42 C 0.614(5) 0.048(3) 0.241(3) 0.037(4) Uani 0.25(9) 1 d DG U P A 1
H42 H 0.627279 0.017665 0.219313 0.044 Uiso 0.25(9) 1 calc R U P A 1
C88 C 0.482(5) 0.047(4) 0.258(3) 0.038(4) Uani 0.25(9) 1 d DG U P A 1
H88 H 0.405119 0.016023 0.247617 0.046 Uiso 0.25(9) 1 calc R U P A 1
C7 C 0.463(5) 0.091(4) 0.289(2) 0.040(4) Uani 0.25(9) 1 d DG U P A 1
H7A H 0.372365 0.090450 0.300920 0.048 Uiso 0.25(9) 1 calc R U P A 1
C60 C 0.575(5) 0.136(5) 0.3043(19) 0.039(4) Uani 0.25(9) 1 d DG U P A 1
H60 H 0.561768 0.166520 0.325918 0.046 Uiso 0.25(9) 1 calc R U P A 1
C74 C 0.707(5) 0.137(4) 0.287(2) 0.037(4) Uani 0.25(9) 1 d DG U P A 1
H74 H 0.783928 0.168163 0.297614 0.044 Uiso 0.25(9) 1 calc R U P A 1
C22 C 0.726(3) 0.093(3) 0.2558(17) 0.036(4) Uani 0.25(9) 1 d DG U P A 1
C46 C 0.4545(14) 0.2960(5) 0.1242(3) 0.026(3) Uani 1 1 d D . . . .
C54 C 0.7191(9) 0.9055(8) 0.3050(4) 0.050(5) Uani 1 1 d G . . . .
H54 H 0.615577 0.909323 0.296094 0.060 Uiso 1 1 calc R U . . .
C71 C 0.7786(11) 0.9307(8) 0.3429(4) 0.052(6) Uani 1 1 d G . . . .
H71 H 0.715802 0.951674 0.359902 0.062 Uiso 1 1 calc R U . . .
C16 C 0.9301(12) 0.9251(7) 0.3558(3) 0.038(4) Uani 1 1 d G . . . .
H16 H 0.970777 0.942247 0.381719 0.046 Uiso 1 1 calc R U . . .
C48 C 1.0220(9) 0.8943(7) 0.3309(3) 0.031(4) Uani 1 1 d DG . . . .
C94 C 0.9625(12) 0.8691(7) 0.2930(3) 0.042(5) Uani 1 1 d G . . . .
H94 H 1.025307 0.848118 0.275921 0.051 Uiso 1 1 calc R U . . .
C44 C 0.8110(13) 0.8747(7) 0.2800(3) 0.048(5) Uani 1 1 d G . . . .
H44 H 0.770331 0.857544 0.254103 0.058 Uiso 1 1 calc R U . . .
C56 C 0.9902(18) 0.0495(9) 0.2633(5) 0.033(4) Uani 1 1 d D . . . .
H56A H 1.089195 0.063926 0.258107 0.050 Uiso 1 1 calc R U . . .
H56B H 0.974887 0.001314 0.255754 0.050 Uiso 1 1 calc R U . . .
H56C H 0.981850 0.055314 0.292219 0.050 Uiso 1 1 calc R U . . .
N13 N 0.9687(15) 0.4931(7) 0.0364(3) 0.033(3) Uani 1 1 d D . . . .
H13B H 1.024709 0.457648 0.044400 0.040 Uiso 1 1 calc R U . . .
C64 C 0.9689(16) 0.5467(6) 0.0617(3) 0.030(3) Uani 1 1 d D . . . .
C70 C 0.4940(12) 0.6848(4) 0.20539(17) 0.027(3) Uani 1 1 d DG . . . .
H70 H 0.460852 0.690055 0.177156 0.032 Uiso 1 1 calc R U . . .
C38 C 0.5080(13) 0.7380(2) 0.2349(3) 0.024(3) Uani 1 1 d DG . . . .
C58 C 0.5609(12) 0.7085(4) 0.27322(18) 0.024(3) Uani 1 1 d DG . . . .
H58 H 0.580313 0.732352 0.298331 0.029 Uiso 1 1 calc R U . . .
N2 N 0.5795(12) 0.6372(4) 0.2675(2) 0.029(3) Uani 1 1 d DG . . . .
N12 N 0.5382(12) 0.6226(3) 0.2255(3) 0.029(3) Uani 1 1 d DG . . . .
C76 C 0.9720(19) 0.6179(6) 0.4271(3) 0.031(4) Uani 1 1 d D . . . .
C78 C 0.6350(12) 0.7478(7) 0.0460(4) 0.031(4) Uani 1 1 d D . . . .
H78 H 0.616562 0.795482 0.054979 0.037 Uiso 0.48(7) 1 calc R U P C 1
H78A H 0.623651 0.795845 0.055420 0.037 Uiso 0.52(7) 1 calc R U P C 2
C82 C 0.5843(19) 0.1222(9) 0.1036(6) 0.039(4) Uani 1 1 d D . . . .
H82A H 0.677845 0.142094 0.097537 0.059 Uiso 1 1 calc R U . . .
H82B H 0.552347 0.086255 0.083706 0.059 Uiso 1 1 calc R U . . .
H82C H 0.598782 0.102562 0.130979 0.059 Uiso 1 1 calc R U . . .
C90 C 0.6991(16) 0.4136(6) 0.4405(2) 0.027(3) Uani 1 1 d D . . . .
C96 C 0.730(2) 0.7497(10) 0.0120(4) 0.038(4) Uani 1 1 d D . . . .
H96A H 0.821455 0.775381 0.020877 0.056 Uiso 1 1 calc R U . . .
H96B H 0.675272 0.772110 -0.011897 0.056 Uiso 1 1 calc R U . . .
H96C H 0.755619 0.702908 0.004841 0.056 Uiso 1 1 calc R U . . .
C110 C 0.6907(16) 0.7214(6) 0.1184(3) 0.029(3) Uani 1 1 d D . . . .
C112 C 0.4667(12) 0.1774(6) 0.1012(4) 0.029(3) Uani 1 1 d D . . . .
H112 H 0.447428 0.194521 0.072537 0.035 Uiso 0.70(12) 1 calc R U P D 1
H11A H 0.452739 0.195199 0.072649 0.035 Uiso 0.30(12) 1 calc R U P D 2
C57 C 0.8804(11) 0.4906(8) -0.0038(3) 0.033(4) Uani 1 1 d D . . . .
H57 H 0.875563 0.538069 -0.015150 0.040 Uiso 1 1 calc R U . . .
C17 C 0.8633(17) 0.4951(10) 0.5358(4) 0.036(4) Uani 1 1 d D . . . .
H17A H 0.957648 0.473501 0.531834 0.055 Uiso 1 1 calc R U . . .
H17B H 0.849136 0.491808 0.564442 0.055 Uiso 1 1 calc R U . . .
H17C H 0.864917 0.543345 0.527796 0.055 Uiso 1 1 calc R U . . .
C69 C 0.9545(12) 0.6332(3) 0.3509(2) 0.026(3) Uani 1 1 d DG . . . .
H69 H 0.937913 0.681205 0.350000 0.031 Uiso 1 1 calc R U . . .
C72 C 0.9839(13) 0.5926(4) 0.38654(14) 0.028(3) Uani 1 1 d DG . . . .
C39 C 1.0018(13) 0.5238(3) 0.3744(2) 0.026(3) Uani 1 1 d DG . . . .
H39 H 1.022446 0.485708 0.392096 0.031 Uiso 1 1 calc R U . . .
N20 N 0.9835(11) 0.5218(3) 0.3313(2) 0.027(3) Uani 1 1 d DG . . . .
N5 N 0.9543(11) 0.5894(4) 0.31669(13) 0.030(3) Uani 1 1 d DG . . . .
C35 C 1.2514(12) 0.3133(3) 0.2557(2) 0.027(3) Uani 1 1 d DG . . . .
H35 H 1.228567 0.280500 0.234621 0.032 Uiso 1 1 calc R U . . .
N21 N 1.2671(11) 0.3849(4) 0.25023(19) 0.027(3) Uani 1 1 d DG . . . .
N8 N 1.3012(11) 0.4152(2) 0.2893(3) 0.030(3) Uani 1 1 d DG . . . .
C104 C 1.3066(13) 0.3624(4) 0.31881(15) 0.027(3) Uani 1 1 d DG . . . .
H104 H 1.327178 0.368205 0.347442 0.032 Uiso 1 1 calc R U . . .
C8 C 1.2758(13) 0.2994(3) 0.2980(2) 0.026(3) Uani 1 1 d DG . . . .
C37 C 0.7370(12) 0.4589(8) 0.5098(3) 0.029(4) Uani 1 1 d D . . . .
H37 H 0.736491 0.410186 0.518894 0.035 Uiso 0.58(9) 1 calc R U P E 1
H37A H 0.730165 0.410630 0.519270 0.035 Uiso 0.42(9) 1 calc R U P E 2
C75 C 1.2504(11) 0.1640(7) 0.3765(4) 0.031(4) Uani 1 1 d D . . . .
H75 H 1.246629 0.123703 0.357814 0.037 Uiso 0.70(11) 1 calc R U P F 1
H75A H 1.254166 0.124271 0.357676 0.037 Uiso 0.30(11) 1 calc R U P F 2
C77 C 1.2165(13) 0.7070(3) 0.2798(2) 0.029(3) Uani 1 1 d DG . . . .
H77 H 1.184939 0.744347 0.262494 0.034 Uiso 1 1 calc R U . . .
C20 C 1.2500(13) 0.7095(3) 0.3229(2) 0.028(3) Uani 1 1 d DG . . . .
C45 C 1.2926(13) 0.6429(4) 0.33690(16) 0.032(4) Uani 1 1 d DG . . . .
H45 H 1.320948 0.629834 0.364440 0.038 Uiso 1 1 calc R U . . .
N25 N 1.2854(11) 0.5991(2) 0.3025(3) 0.027(3) Uani 1 1 d DG . . . .
N27 N 1.2383(12) 0.6387(4) 0.26728(16) 0.028(3) Uani 1 1 d DG . . . .
C79 C 1.3654(18) 0.1509(11) 0.4132(5) 0.040(4) Uani 1 1 d D . . . .
H79A H 1.460699 0.139722 0.404095 0.060 Uiso 1 1 calc R U . . .
H79B H 1.333238 0.112520 0.428901 0.060 Uiso 1 1 calc R U . . .
H79C H 1.376595 0.191932 0.430287 0.060 Uiso 1 1 calc R U . . .
C5 C 0.918(3) 0.2436(19) 0.4185(9) 0.032(4) Uani 0.70(11) 1 d DG U P F 1
H5 H 0.891211 0.285511 0.430112 0.039 Uiso 0.70(11) 1 calc R U P F 1
C21 C 0.8173(17) 0.190(2) 0.4137(8) 0.033(4) Uani 0.70(11) 1 d DG U P F 1
H21 H 0.721977 0.194712 0.422016 0.039 Uiso 0.70(11) 1 calc R U P F 1
C93 C 0.8564(18) 0.128(2) 0.3967(9) 0.033(4) Uani 0.70(11) 1 d DG U P F 1
H93 H 0.787655 0.091555 0.393407 0.039 Uiso 0.70(11) 1 calc R U P F 1
C67 C 0.996(2) 0.1211(16) 0.3845(11) 0.031(4) Uani 0.70(11) 1 d DG U P F 1
H67 H 1.022567 0.079195 0.372895 0.037 Uiso 0.70(11) 1 calc R U P F 1
C68 C 1.0964(19) 0.1750(13) 0.3893(12) 0.029(3) Uani 0.70(11) 1 d DG U P F 1
C85 C 1.057(3) 0.2363(13) 0.4063(11) 0.031(4) Uani 0.70(11) 1 d DG U P F 1
H85 H 1.126128 0.273150 0.409600 0.038 Uiso 0.70(11) 1 calc R U P F 1
C81 C 1.0539(11) 0.5391(4) 0.10168(17) 0.026(3) Uani 1 1 d DG . . . .
C65 C 1.0976(13) 0.5943(3) 0.1285(2) 0.031(4) Uani 1 1 d DG . . . .
H65 H 1.082447 0.641497 0.122594 0.037 Uiso 1 1 calc R U . . .
N10 N 1.1678(12) 0.5664(4) 0.16575(17) 0.031(3) Uani 1 1 d DG . . . .
N16 N 1.1675(11) 0.4940(4) 0.16193(19) 0.028(3) Uani 1 1 d DG . . . .
C100 C 1.0972(11) 0.4772(3) 0.1223(2) 0.024(3) Uani 1 1 d DG . . . .
H100 H 1.081747 0.432301 0.111556 0.029 Uiso 1 1 calc R U . . .
C41 C 0.8875(13) 0.3353(4) 0.19406(16) 0.031(4) Uani 1 1 d DG . . . .
H41 H 0.870312 0.330332 0.165332 0.038 Uiso 1 1 calc R U . . .
N3 N 0.9115(11) 0.3979(3) 0.2157(3) 0.027(3) Uani 1 1 d DG . . . .
N18 N 0.9326(11) 0.3827(4) 0.2579(2) 0.031(3) Uani 1 1 d DG . . . .
C108 C 0.9216(13) 0.3107(4) 0.26240(19) 0.029(4) Uani 1 1 d DG . . . .
H108 H 0.931207 0.286411 0.287417 0.035 Uiso 1 1 calc R U . . .
C34 C 0.8937(14) 0.2814(2) 0.2229(3) 0.027(3) Uani 1 1 d DG . . . .
C11 C 0.396(3) 0.5747(16) 0.4977(13) 0.033(4) Uani 0.58(9) 1 d DG U P E 1
H11 H 0.360703 0.614734 0.483187 0.039 Uiso 0.58(9) 1 calc R U P E 1
C87 C 0.3065(18) 0.542(2) 0.5226(13) 0.034(4) Uani 0.58(9) 1 d DG U P E 1
H87 H 0.210772 0.559518 0.525153 0.040 Uiso 0.58(9) 1 calc R U P E 1
C99 C 0.358(3) 0.483(2) 0.5438(13) 0.038(4) Uani 0.58(9) 1 d DG U P E 1
H99 H 0.296642 0.460944 0.560885 0.045 Uiso 0.58(9) 1 calc R U P E 1
C107 C 0.498(3) 0.4576(19) 0.5401(14) 0.036(4) Uani 0.58(9) 1 d DG U P E 1
H107 H 0.532444 0.417587 0.554653 0.043 Uiso 0.58(9) 1 calc R U P E 1
C15 C 0.587(3) 0.490(2) 0.5152(16) 0.033(4) Uani 0.58(9) 1 d DG U P E 1
C83 C 0.536(3) 0.5490(18) 0.4940(14) 0.032(4) Uani 0.58(9) 1 d DG U P E 1
H83 H 0.596510 0.571376 0.476954 0.038 Uiso 0.58(9) 1 calc R U P E 1
C89 C 0.959(2) 0.4462(11) -0.0315(5) 0.046(5) Uani 1 1 d D . . . .
H89A H 1.062854 0.461047 -0.030142 0.069 Uiso 1 1 calc R U . . .
H89B H 0.909875 0.450537 -0.059560 0.069 Uiso 1 1 calc R U . . .
H89C H 0.956257 0.398372 -0.022859 0.069 Uiso 1 1 calc R U . . .
C23 C 1.074(2) 0.7861(9) 0.4735(6) 0.041(5) Uani 1 1 d D . . . .
H23A H 1.177180 0.771120 0.480572 0.062 Uiso 1 1 calc R U . . .
H23B H 1.044702 0.813769 0.495707 0.062 Uiso 1 1 calc R U . . .
H23C H 1.065175 0.813599 0.448562 0.062 Uiso 1 1 calc R U . . .
C47 C 0.9738(11) 0.7242(7) 0.4667(4) 0.034(4) Uani 1 1 d D . . . .
H47 H 0.988439 0.696397 0.492216 0.040 Uiso 0.63(9) 1 calc R U P G 1
H47A H 0.981498 0.696743 0.492316 0.040 Uiso 0.37(9) 1 calc R U P G 2
C95 C 0.0541(19) 0.1059(17) 0.1365(13) 0.037(4) Uani 0.70(12) 1 d DG U P D 1
H95 H -0.036926 0.090559 0.144400 0.044 Uiso 0.70(12) 1 calc R U P D 1
C73 C 0.170(3) 0.125(2) 0.1659(10) 0.038(4) Uani 0.70(12) 1 d DG U P D 1
H73 H 0.158607 0.123289 0.193902 0.046 Uiso 0.70(12) 1 calc R U P D 1
C19 C 0.304(2) 0.148(2) 0.1544(7) 0.037(4) Uani 0.70(12) 1 d DG U P D 1
H19 H 0.382897 0.161078 0.174452 0.045 Uiso 0.70(12) 1 calc R U P D 1
C50 C 0.321(2) 0.151(2) 0.1134(7) 0.034(3) Uani 0.70(12) 1 d DG U P D 1
C61 C 0.204(2) 0.131(2) 0.0840(9) 0.035(4) Uani 0.70(12) 1 d DG U P D 1
H61 H 0.216127 0.133407 0.055996 0.042 Uiso 0.70(12) 1 calc R U P D 1
C31 C 0.0712(18) 0.1089(17) 0.0955(12) 0.035(4) Uani 0.70(12) 1 d DG U P D 1
H31 H -0.008165 0.095618 0.075446 0.042 Uiso 0.70(12) 1 calc R U P D 1
C3 C 0.4311(10) 0.4227(8) -0.0002(4) 0.047(5) Uani 1 1 d G . . . .
H3 H 0.332064 0.407349 0.000050 0.057 Uiso 1 1 calc R U . . .
C91 C 0.5355(14) 0.4148(8) 0.0342(3) 0.054(6) Uani 1 1 d G . . . .
H91 H 0.507781 0.394133 0.057929 0.065 Uiso 1 1 calc R U . . .
C59 C 0.6804(12) 0.4373(8) 0.0338(3) 0.044(5) Uani 1 1 d G . . . .
H59 H 0.751734 0.431885 0.057278 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7209(9) 0.4675(7) -0.0010(3) 0.033(4) Uani 1 1 d DG . . . .
C106 C 0.6166(12) 0.4754(7) -0.0354(3) 0.039(4) Uani 1 1 d G . . . .
H106 H 0.644259 0.496070 -0.059130 0.047 Uiso 1 1 calc R U . . .
C43 C 0.4716(11) 0.4530(7) -0.0350(3) 0.046(5) Uani 1 1 d G . . . .
H43 H 0.400303 0.458318 -0.058480 0.055 Uiso 1 1 calc R U . . .
C97 C -0.067(2) 0.864(2) 0.1311(15) 0.044(4) Uani 0.39(5) 1 d DG U P B 1
H97 H -0.168260 0.857679 0.120187 0.052 Uiso 0.39(5) 1 calc R U P B 1
C102 C 0.039(3) 0.817(2) 0.1221(13) 0.043(4) Uani 0.39(5) 1 d DG U P B 1
H102 H 0.010438 0.778993 0.105076 0.052 Uiso 0.39(5) 1 calc R U P B 1
C52 C 0.187(2) 0.826(2) 0.1380(15) 0.042(4) Uani 0.39(5) 1 d DG U P B 1
H52 H 0.259902 0.794249 0.131871 0.051 Uiso 0.39(5) 1 calc R U P B 1
C40 C 0.2294(15) 0.8820(19) 0.1629(14) 0.041(4) Uani 0.39(5) 1 d DG U P B 1
C51 C 0.123(3) 0.9287(18) 0.1719(15) 0.043(4) Uani 0.39(5) 1 d DG U P B 1
H51 H 0.151976 0.966876 0.188886 0.052 Uiso 0.39(5) 1 calc R U P B 1
C63 C -0.025(2) 0.920(2) 0.1560(18) 0.044(4) Uani 0.39(5) 1 d DG U P B 1
H63 H -0.097491 0.951622 0.162093 0.052 Uiso 0.39(5) 1 calc R U P B 1
C49 C 0.4927(12) 0.4167(4) 0.15280(18) 0.026(3) Uani 1 1 d DG . . . .
H49 H 0.463038 0.441387 0.128400 0.031 Uiso 1 1 calc R U . . .
N26 N 0.5396(12) 0.4456(3) 0.1917(2) 0.029(3) Uani 1 1 d DG . . . .
N23 N 0.5739(11) 0.3912(4) 0.21972(14) 0.028(3) Uani 1 1 d DG . . . .
C98 C 0.5482(13) 0.3286(3) 0.1982(2) 0.030(4) Uani 1 1 d DG . . . .
H98 H 0.562183 0.283986 0.209430 0.036 Uiso 1 1 calc R U . . .
C62 C 0.4981(13) 0.3444(4) 0.1568(2) 0.026(3) Uani 1 1 d DG . . . .
C25 C 0.995(3) 0.3047(13) 0.0521(8) 0.059(6) Uani 1 1 d . . . . .
H25A H 1.047207 0.263937 0.043576 0.071 Uiso 1 1 calc R U . . .
H25B H 0.915917 0.316758 0.029588 0.071 Uiso 1 1 calc R U . . .
C101 C 0.598(3) 0.781(2) 0.4115(9) 0.038(5) Uani 0.63(9) 1 d DG U P G 1
H101 H 0.556524 0.797415 0.385523 0.046 Uiso 0.63(9) 1 calc R U P G 1
C105 C 0.5074(14) 0.772(2) 0.4418(12) 0.037(5) Uani 0.63(9) 1 d DG U P G 1
H105 H 0.404638 0.782808 0.436447 0.044 Uiso 0.63(9) 1 calc R U P G 1
C9 C 0.5675(18) 0.748(2) 0.4798(11) 0.037(4) Uani 0.63(9) 1 d DG U P G 1
H9A H 0.505822 0.741857 0.500508 0.045 Uiso 0.63(9) 1 calc R U P G 1
C80 C 0.718(2) 0.732(3) 0.4876(8) 0.038(4) Uani 0.63(9) 1 d DG U P G 1
H80 H 0.758892 0.715514 0.513646 0.045 Uiso 0.63(9) 1 calc R U P G 1
C86 C 0.8080(16) 0.741(3) 0.4574(8) 0.035(4) Uani 0.63(9) 1 d DG U P G 1
C2 C 0.748(3) 0.765(2) 0.4193(7) 0.037(4) Uani 0.63(9) 1 d DG U P G 1
H2 H 0.809598 0.771071 0.398661 0.045 Uiso 0.63(9) 1 calc R U P G 1
C103 C 1.301(2) 0.4054(13) 0.4276(7) 0.053(5) Uani 1 1 d . . . . .
H10D H 1.380242 0.432753 0.443334 0.063 Uiso 1 1 calc R U . . .
H10E H 1.266335 0.430550 0.402183 0.063 Uiso 1 1 calc R U . . .
C27 C 0.923(5) 0.2867(17) 0.0890(10) 0.093(11) Uani 1 1 d . . . . .
H27A H 0.847310 0.251475 0.081754 0.139 Uiso 1 1 calc R U . . .
H27B H 0.876794 0.327533 0.098828 0.139 Uiso 1 1 calc R U . . .
H27C H 0.998746 0.269173 0.110349 0.139 Uiso 1 1 calc R U . . .
C109 C 0.218(3) 0.644(2) 0.0122(11) 0.037(4) Uani 0.48(7) 1 d DG U P C 1
H109 H 0.126480 0.620733 0.005204 0.045 Uiso 0.48(7) 1 calc R U P C 1
C111 C 0.350(4) 0.6135(16) 0.0047(12) 0.038(4) Uani 0.48(7) 1 d DG U P C 1
H111 H 0.348288 0.569477 -0.007471 0.045 Uiso 0.48(7) 1 calc R U P C 1
C53 C 0.484(3) 0.6475(16) 0.0150(13) 0.038(4) Uani 0.48(7) 1 d DG U P C 1
H53 H 0.574136 0.626688 0.009848 0.046 Uiso 0.48(7) 1 calc R U P C 1
C92 C 0.4865(18) 0.7119(17) 0.0328(14) 0.035(4) Uani 0.48(7) 1 d DG U P C 1
C33 C 0.355(2) 0.742(2) 0.0403(14) 0.036(4) Uani 0.48(7) 1 d DG U P C 1
H33 H 0.356373 0.786414 0.052516 0.043 Uiso 0.48(7) 1 calc R U P C 1
C13 C 0.2206(19) 0.708(3) 0.0301(11) 0.036(4) Uani 0.48(7) 1 d DG U P C 1
H13 H 0.130523 0.729203 0.035198 0.044 Uiso 0.48(7) 1 calc R U P C 1
C55 C 1.178(3) 0.3995(15) 0.4510(7) 0.064(7) Uani 1 1 d . . . . .
H55A H 1.093295 0.378522 0.434151 0.097 Uiso 1 1 calc R U . . .
H55B H 1.150698 0.445018 0.459721 0.097 Uiso 1 1 calc R U . . .
H55C H 1.208186 0.370778 0.474920 0.097 Uiso 1 1 calc R U . . .
C97A C -0.0776(12) 0.8664(14) 0.1448(10) 0.044(4) Uani 0.61(5) 1 d DG U P B 2
H97A H -0.181411 0.859690 0.137842 0.053 Uiso 0.61(5) 1 calc R U P B 2
C63A C -0.0246(17) 0.9120(14) 0.1755(11) 0.043(4) Uani 0.61(5) 1 d DG U P B 2
H63A H -0.092315 0.936459 0.189561 0.052 Uiso 0.61(5) 1 calc R U P B 2
C51A C 0.1273(19) 0.9219(12) 0.1856(9) 0.042(4) Uani 0.61(5) 1 d DG U P B 2
H51A H 0.163481 0.953055 0.206606 0.051 Uiso 0.61(5) 1 calc R U P B 2
C40A C 0.2263(11) 0.8861(13) 0.1650(8) 0.041(4) Uani 0.61(5) 1 d DG U P B 2
C52A C 0.1734(18) 0.8405(15) 0.1343(8) 0.042(4) Uani 0.61(5) 1 d DG U P B 2
H52A H 0.241089 0.816114 0.120214 0.050 Uiso 0.61(5) 1 calc R U P B 2
C113 C 0.021(2) 0.8307(15) 0.1242(8) 0.043(4) Uani 0.61(5) 1 d DG U P B 2
H113 H -0.014707 0.799516 0.103168 0.052 Uiso 0.61(5) 1 calc R U P B 2
C1A C 0.314(4) 0.6247(16) 0.0128(11) 0.037(4) Uani 0.52(7) 1 d DG U P C 2
H1A H 0.299518 0.578841 0.003688 0.045 Uiso 0.52(7) 1 calc R U P C 2
C53A C 0.457(3) 0.6512(14) 0.0207(12) 0.037(4) Uani 0.52(7) 1 d DG U P C 2
H53A H 0.540181 0.623323 0.017067 0.045 Uiso 0.52(7) 1 calc R U P C 2
C92A C 0.4791(15) 0.7183(15) 0.0340(13) 0.035(4) Uani 0.52(7) 1 d DG U P C 2
C33A C 0.358(2) 0.7591(17) 0.0393(13) 0.036(4) Uani 0.52(7) 1 d DG U P C 2
H33A H 0.372706 0.804949 0.048401 0.044 Uiso 0.52(7) 1 calc R U P C 2
C13A C 0.2149(17) 0.733(2) 0.0314(11) 0.037(4) Uani 0.52(7) 1 d DG U P C 2
H13A H 0.132044 0.760468 0.035022 0.045 Uiso 0.52(7) 1 calc R U P C 2
C114 C 0.193(2) 0.665(2) 0.0181(10) 0.037(4) Uani 0.52(7) 1 d DG U P C 2
H114 H 0.095447 0.647415 0.012666 0.044 Uiso 0.52(7) 1 calc R U P C 2
C88A C 0.4648(16) 0.0576(15) 0.2447(11) 0.039(4) Uani 0.75(9) 1 d DG U P A 2
H88A H 0.381960 0.036803 0.228811 0.047 Uiso 0.75(9) 1 calc R U P A 2
C7A C 0.4487(16) 0.0870(12) 0.2820(8) 0.041(4) Uani 0.75(9) 1 d DG U P A 2
H7AA H 0.354895 0.086228 0.291614 0.050 Uiso 0.75(9) 1 calc R U P A 2
C60A C 0.5699(19) 0.1174(19) 0.3053(5) 0.038(4) Uani 0.75(9) 1 d DG U P A 2
H60A H 0.558875 0.137469 0.330758 0.046 Uiso 0.75(9) 1 calc R U P A 2
C74A C 0.7071(15) 0.1185(19) 0.2912(5) 0.036(4) Uani 0.75(9) 1 d DG U P A 2
H74A H 0.789920 0.139286 0.307100 0.043 Uiso 0.75(9) 1 calc R U P A 2
C22A C 0.7232(13) 0.0891(11) 0.2539(6) 0.035(3) Uani 0.75(9) 1 d DG U P A 2
C42A C 0.6020(17) 0.0587(15) 0.2306(9) 0.038(4) Uani 0.75(9) 1 d DG U P A 2
H42A H 0.613010 0.038621 0.205152 0.045 Uiso 0.75(9) 1 calc R U P A 2
C80A C 0.708(4) 0.739(4) 0.4814(16) 0.036(4) Uani 0.37(9) 1 d DG U P G 2
H80A H 0.736543 0.719642 0.507583 0.043 Uiso 0.37(9) 1 calc R U P G 2
C86A C 0.813(3) 0.748(4) 0.4551(14) 0.035(4) Uani 0.37(9) 1 d DG U P G 2
C2A C 0.772(4) 0.776(3) 0.4169(12) 0.037(5) Uani 0.37(9) 1 d DG U P G 2
H2A H 0.843500 0.782636 0.398864 0.045 Uiso 0.37(9) 1 calc R U P G 2
C115 C 0.625(5) 0.796(3) 0.4049(14) 0.038(5) Uani 0.37(9) 1 d DG U P G 2
H115 H 0.596725 0.815146 0.378753 0.046 Uiso 0.37(9) 1 calc R U P G 2
C1B C 0.520(3) 0.787(3) 0.4312(19) 0.038(5) Uani 0.37(9) 1 d DG U P G 2
H1B H 0.419857 0.799904 0.423057 0.045 Uiso 0.37(9) 1 calc R U P G 2
C9A C 0.562(3) 0.758(3) 0.4695(19) 0.037(5) Uani 0.37(9) 1 d DG U P G 2
H9AA H 0.489763 0.752152 0.487472 0.044 Uiso 0.37(9) 1 calc R U P G 2
C116 C 0.487(4) 0.467(3) 0.5343(18) 0.035(4) Uani 0.42(9) 1 d DG U P E 2
H116 H 0.511717 0.427205 0.550011 0.042 Uiso 0.42(9) 1 calc R U P E 2
C15A C 0.589(4) 0.495(3) 0.511(2) 0.033(4) Uani 0.42(9) 1 d DG U P E 2
C83A C 0.552(5) 0.554(3) 0.4883(19) 0.033(4) Uani 0.42(9) 1 d DG U P E 2
H83A H 0.621579 0.573108 0.472571 0.039 Uiso 0.42(9) 1 calc R U P E 2
C11A C 0.414(5) 0.584(2) 0.4884(17) 0.032(4) Uani 0.42(9) 1 d DG U P E 2
H11B H 0.388997 0.624370 0.472670 0.039 Uiso 0.42(9) 1 calc R U P E 2
C87A C 0.312(3) 0.556(3) 0.5114(18) 0.035(5) Uani 0.42(9) 1 d DG U P E 2
H87A H 0.217773 0.577050 0.511440 0.042 Uiso 0.42(9) 1 calc R U P E 2
C99A C 0.349(3) 0.498(3) 0.5344(17) 0.036(4) Uani 0.42(9) 1 d DG U P E 2
H99A H 0.279130 0.478468 0.550110 0.043 Uiso 0.42(9) 1 calc R U P E 2
C93A C 0.865(4) 0.108(4) 0.395(2) 0.032(4) Uani 0.30(11) 1 d DG U P F 2
H93A H 0.806996 0.067681 0.392220 0.039 Uiso 0.30(11) 1 calc R U P F 2
C67A C 1.007(5) 0.108(3) 0.383(3) 0.032(4) Uani 0.30(11) 1 d DG U P F 2
H67A H 1.045697 0.067595 0.373237 0.038 Uiso 0.30(11) 1 calc R U P F 2
C68A C 1.092(4) 0.168(3) 0.387(3) 0.030(4) Uani 0.30(11) 1 d DG U P F 2
C85A C 1.035(6) 0.227(3) 0.402(3) 0.031(4) Uani 0.30(11) 1 d DG U P F 2
H85A H 1.092815 0.267651 0.404527 0.037 Uiso 0.30(11) 1 calc R U P F 2
C5A C 0.893(6) 0.227(4) 0.413(2) 0.032(4) Uani 0.30(11) 1 d DG U P F 2
H5A H 0.854114 0.267738 0.423511 0.038 Uiso 0.30(11) 1 calc R U P F 2
C21A C 0.808(3) 0.168(5) 0.4097(19) 0.033(5) Uani 0.30(11) 1 d DG U P F 2
H21A H 0.711202 0.167754 0.417358 0.039 Uiso 0.30(11) 1 calc R U P F 2
C95A C 0.047(4) 0.095(4) 0.125(3) 0.037(5) Uani 0.30(12) 1 d DG U P D 2
H95A H -0.044828 0.076676 0.130547 0.045 Uiso 0.30(12) 1 calc R U P D 2
C73A C 0.158(5) 0.110(4) 0.157(2) 0.037(4) Uani 0.30(12) 1 d DG U P D 2
H73A H 0.141173 0.101431 0.184477 0.045 Uiso 0.30(12) 1 calc R U P D 2
C19A C 0.292(5) 0.137(4) 0.1495(15) 0.036(4) Uani 0.30(12) 1 d DG U P D 2
H19A H 0.367677 0.147332 0.171379 0.043 Uiso 0.30(12) 1 calc R U P D 2
C50A C 0.316(5) 0.150(6) 0.1097(14) 0.035(4) Uani 0.30(12) 1 d DG U P D 2
C61A C 0.206(5) 0.135(6) 0.0776(16) 0.036(4) Uani 0.30(12) 1 d DG U P D 2
H61A H 0.222184 0.143724 0.050419 0.043 Uiso 0.30(12) 1 calc R U P D 2
C31A C 0.071(4) 0.108(4) 0.085(2) 0.036(4) Uani 0.30(12) 1 d DG U P D 2
H31A H -0.004322 0.097823 0.063517 0.043 Uiso 0.30(12) 1 calc R U P D 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 N17 1.826(4) . ?
Cu1 N23 1.822(4) . ?
Cu4 N24 1.818(4) . ?
Cu4 N5 1.813(4) . ?
Cu6 N21 1.822(4) . ?
Cu6 N16 1.818(4) . ?
Cu8 N20 1.820(4) . ?
Cu8 N18 1.818(4) . ?
Cu9 N27 1.820(4) . ?
Cu9 N10 1.814(4) . ?
Cu5 N11 1.816(4) . ?
Cu5 N2 1.820(4) . ?
Cu3 N22 1.819(4) . ?
Cu3 N3 1.821(4) . ?
Cu7 N8 1.815(4) . ?
Cu7 N25 1.814(4) . ?
Cu2 N12 1.820(4) . ?
Cu2 N26 1.817(4) . ?
O1 C4 1.245(8) . ?
O4 C28 1.246(7) . ?
O6 C90 1.246(8) . ?
N1 H1 0.8800 . ?
N1 C12 1.340(8) . ?
N1 C18 1.461(8) . ?
O8 C46 1.245(8) . ?
O10 C36 1.244(8) . ?
N4 H4 0.8800 . ?
N4 C28 1.342(8) . ?
N4 C32 1.461(8) . ?
O11 C12 1.245(7) . ?
N6 H6 0.8800 . ?
N6 C4 1.340(8) . ?
N6 C75 1.461(8) . ?
O3 C110 1.246(8) . ?
O7 C76 1.246(8) . ?
N14 H14 0.8800 . ?
N14 C6 1.460(8) . ?
N14 C36 1.340(8) . ?
N7 H7 0.8800 . ?
N7 C46 1.339(8) . ?
N7 C112 1.460(8) . ?
C1 H1C 0.9800 . ?
C1 H1D 0.9800 . ?
C1 H1E 0.9800 . ?
C1 C18 1.513(9) . ?
C4 C8 1.449(6) . ?
N15 H15 0.8800 . ?
N15 C90 1.340(8) . ?
N15 C37 1.460(8) . ?
C6 H6A 1.0000 . ?
C6 H6B 1.0000 . ?
C6 C22 1.531(8) . ?
C6 C56 1.514(9) . ?
C6 C22A 1.531(8) . ?
N9 H9 0.8800 . ?
N9 C78 1.462(8) . ?
N9 C110 1.341(8) . ?
N19 H19B 0.8800 . ?
N19 C76 1.342(8) . ?
N19 C47 1.462(8) . ?
O2 H2B 0.8400 . ?
O2 C103 1.47(3) . ?
O9 C64 1.247(8) . ?
O5 H5B 0.8400 . ?
O5 C25 1.37(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C32 1.513(9) . ?
C12 C20 1.449(6) . ?
C18 H18 1.0000 . ?
C18 C48 1.531(8) . ?
C24 H24 0.9500 . ?
C24 C14 1.4200 . ?
C24 N11 1.4200 . ?
C14 C84 1.4200 . ?
C14 C90 1.451(6) . ?
C84 H84 0.9500 . ?
C84 N17 1.4200 . ?
N17 N11 1.4200 . ?
C26 H26 0.9500 . ?
C26 C30 1.4200 . ?
C26 N22 1.4200 . ?
C30 C66 1.4200 . ?
C30 C110 1.452(6) . ?
C66 H66 0.9500 . ?
C66 N24 1.4200 . ?
N24 N22 1.4200 . ?
C28 C38 1.451(6) . ?
C32 H32 1.0000 . ?
C32 H32A 1.0000 . ?
C32 C40 1.531(8) . ?
C32 C40A 1.530(8) . ?
C36 C34 1.447(6) . ?
C42 H42 0.9500 . ?
C42 C88 1.3900 . ?
C42 C22 1.3900 . ?
C88 H88 0.9500 . ?
C88 C7 1.3900 . ?
C7 H7A 0.9500 . ?
C7 C60 1.3900 . ?
C60 H60 0.9500 . ?
C60 C74 1.3900 . ?
C74 H74 0.9500 . ?
C74 C22 1.3900 . ?
C46 C62 1.452(6) . ?
C54 H54 0.9500 . ?
C54 C71 1.3900 . ?
C54 C44 1.3900 . ?
C71 H71 0.9500 . ?
C71 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C48 1.3900 . ?
C48 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C44 1.3900 . ?
C44 H44 0.9500 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
N13 H13B 0.8800 . ?
N13 C64 1.341(8) . ?
N13 C57 1.461(8) . ?
C64 C81 1.451(6) . ?
C70 H70 0.9500 . ?
C70 C38 1.4200 . ?
C70 N12 1.4200 . ?
C38 C58 1.4200 . ?
C58 H58 0.9500 . ?
C58 N2 1.4200 . ?
N2 N12 1.4200 . ?
C76 C72 1.452(6) . ?
C78 H78 1.0000 . ?
C78 H78A 1.0000 . ?
C78 C96 1.514(9) . ?
C78 C92 1.531(8) . ?
C78 C92A 1.532(8) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 C112 1.513(9) . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C112 H112 1.0000 . ?
C112 H11A 1.0000 . ?
C112 C50 1.531(8) . ?
C112 C50A 1.531(8) . ?
C57 H57 1.0000 . ?
C57 C89 1.514(9) . ?
C57 C29 1.533(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C37 1.514(9) . ?
C69 H69 0.9500 . ?
C69 C72 1.4200 . ?
C69 N5 1.4200 . ?
C72 C39 1.4200 . ?
C39 H39 0.9500 . ?
C39 N20 1.4200 . ?
N20 N5 1.4200 . ?
C35 H35 0.9500 . ?
C35 N21 1.4200 . ?
C35 C8 1.4200 . ?
N21 N8 1.4200 . ?
N8 C104 1.4200 . ?
C104 H104 0.9500 . ?
C104 C8 1.4200 . ?
C37 H37 1.0000 . ?
C37 H37A 1.0000 . ?
C37 C15 1.532(8) . ?
C37 C15A 1.532(8) . ?
C75 H75 1.0000 . ?
C75 H75A 1.0000 . ?
C75 C79 1.514(9) . ?
C75 C68 1.531(8) . ?
C75 C68A 1.531(8) . ?
C77 H77 0.9500 . ?
C77 C20 1.4200 . ?
C77 N27 1.4200 . ?
C20 C45 1.4200 . ?
C45 H45 0.9500 . ?
C45 N25 1.4200 . ?
N25 N27 1.4200 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C21 1.3900 . ?
C5 C85 1.3900 . ?
C21 H21 0.9500 . ?
C21 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C68 1.3900 . ?
C68 C85 1.3900 . ?
C85 H85 0.9500 . ?
C81 C65 1.4200 . ?
C81 C100 1.4200 . ?
C65 H65 0.9500 . ?
C65 N10 1.4200 . ?
N10 N16 1.4200 . ?
N16 C100 1.4200 . ?
C100 H100 0.9500 . ?
C41 H41 0.9500 . ?
C41 N3 1.4200 . ?
C41 C34 1.4200 . ?
N3 N18 1.4200 . ?
N18 C108 1.4200 . ?
C108 H108 0.9500 . ?
C108 C34 1.4200 . ?
C11 H11 0.9500 . ?
C11 C87 1.3900 . ?
C11 C83 1.3900 . ?
C87 H87 0.9500 . ?
C87 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C15 1.3900 . ?
C15 C83 1.3900 . ?
C83 H83 0.9500 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 C47 1.514(9) . ?
C47 H47 1.0000 . ?
C47 H47A 1.0000 . ?
C47 C86 1.532(8) . ?
C47 C86A 1.531(8) . ?
C95 H95 0.9500 . ?
C95 C73 1.3900 . ?
C95 C31 1.3900 . ?
C73 H73 0.9500 . ?
C73 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C50 1.3900 . ?
C50 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C31 1.3900 . ?
C31 H31 0.9500 . ?
C3 H3 0.9500 . ?
C3 C91 1.3900 . ?
C3 C43 1.3900 . ?
C91 H91 0.9500 . ?
C91 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C29 1.3900 . ?
C29 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C43 1.3900 . ?
C43 H43 0.9500 . ?
C97 H97 0.9500 . ?
C97 C102 1.3900 . ?
C97 C63 1.3900 . ?
C102 H102 0.9500 . ?
C102 C52 1.3900 . ?
C52 H52 0.9500 . ?
C52 C40 1.3900 . ?
C40 C51 1.3900 . ?
C51 H51 0.9500 . ?
C51 C63 1.3900 . ?
C63 H63 0.9500 . ?
C49 H49 0.9500 . ?
C49 N26 1.4200 . ?
C49 C62 1.4200 . ?
N26 N23 1.4200 . ?
N23 C98 1.4200 . ?
C98 H98 0.9500 . ?
C98 C62 1.4200 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C27 1.50(4) . ?
C101 H101 0.9500 . ?
C101 C105 1.3900 . ?
C101 C2 1.3900 . ?
C105 H105 0.9500 . ?
C105 C9 1.3900 . ?
C9 H9A 0.9500 . ?
C9 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C86 1.3900 . ?
C86 C2 1.3900 . ?
C2 H2 0.9500 . ?
C103 H10D 0.9900 . ?
C103 H10E 0.9900 . ?
C103 C55 1.44(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C109 H109 0.9500 . ?
C109 C111 1.3900 . ?
C109 C13 1.3900 . ?
C111 H111 0.9500 . ?
C111 C53 1.3900 . ?
C53 H53 0.9500 . ?
C53 C92 1.3900 . ?
C92 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C13 1.3900 . ?
C13 H13 0.9500 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C97A H97A 0.9500 . ?
C97A C63A 1.3900 . ?
C97A C113 1.3900 . ?
C63A H63A 0.9500 . ?
C63A C51A 1.3900 . ?
C51A H51A 0.9500 . ?
C51A C40A 1.3900 . ?
C40A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C52A C113 1.3900 . ?
C113 H113 0.9500 . ?
C1A H1A 0.9500 . ?
C1A C53A 1.3900 . ?
C1A C114 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C92A 1.3900 . ?
C92A C33A 1.3900 . ?
C33A H33A 0.9500 . ?
C33A C13A 1.3900 . ?
C13A H13A 0.9500 . ?
C13A C114 1.3900 . ?
C114 H114 0.9500 . ?
C88A H88A 0.9500 . ?
C88A C7A 1.3900 . ?
C88A C42A 1.3900 . ?
C7A H7AA 0.9500 . ?
C7A C60A 1.3900 . ?
C60A H60A 0.9500 . ?
C60A C74A 1.3900 . ?
C74A H74A 0.9500 . ?
C74A C22A 1.3900 . ?
C22A C42A 1.3900 . ?
C42A H42A 0.9500 . ?
C80A H80A 0.9500 . ?
C80A C86A 1.3900 . ?
C80A C9A 1.3900 . ?
C86A C2A 1.3900 . ?
C2A H2A 0.9500 . ?
C2A C115 1.3900 . ?
C115 H115 0.9500 . ?
C115 C1B 1.3900 . ?
C1B H1B 0.9500 . ?
C1B C9A 1.3900 . ?
C9A H9AA 0.9500 . ?
C116 H116 0.9500 . ?
C116 C15A 1.3900 . ?
C116 C99A 1.3900 . ?
C15A C83A 1.3900 . ?
C83A H83A 0.9500 . ?
C83A C11A 1.3900 . ?
C11A H11B 0.9500 . ?
C11A C87A 1.3900 . ?
C87A H87A 0.9500 . ?
C87A C99A 1.3900 . ?
C99A H99A 0.9500 . ?
C93A H93A 0.9500 . ?
C93A C67A 1.3900 . ?
C93A C21A 1.3900 . ?
C67A H67A 0.9500 . ?
C67A C68A 1.3900 . ?
C68A C85A 1.3900 . ?
C85A H85A 0.9500 . ?
C85A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C21A 1.3900 . ?
C21A H21A 0.9500 . ?
C95A H95A 0.9500 . ?
C95A C73A 1.3900 . ?
C95A C31A 1.3900 . ?
C73A H73A 0.9500 . ?
C73A C19A 1.3900 . ?
C19A H19A 0.9500 . ?
C19A C50A 1.3900 . ?
C50A C61A 1.3900 . ?
C61A H61A 0.9500 . ?
C61A C31A 1.3900 . ?
C31A H31A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N23 Cu1 N17 175.5(5) . . ?
N5 Cu4 N24 174.5(5) . . ?
N16 Cu6 N21 176.4(5) . . ?
N18 Cu8 N20 176.3(5) . . ?
N10 Cu9 N27 174.4(5) . . ?
N11 Cu5 N2 175.9(5) . . ?
N22 Cu3 N3 177.0(5) . . ?
N25 Cu7 N8 174.4(5) . . ?
N26 Cu2 N12 178.9(5) . . ?
C12 N1 H1 120.1 . . ?
C12 N1 C18 119.9(10) . . ?
C18 N1 H1 120.1 . . ?
C28 N4 H4 119.5 . . ?
C28 N4 C32 121.0(10) . . ?
C32 N4 H4 119.5 . . ?
C4 N6 H6 119.7 . . ?
C4 N6 C75 120.7(10) . . ?
C75 N6 H6 119.7 . . ?
C6 N14 H14 119.2 . . ?
C36 N14 H14 119.2 . . ?
C36 N14 C6 121.7(10) . . ?
C46 N7 H7 119.1 . . ?
C46 N7 C112 121.8(11) . . ?
C112 N7 H7 119.1 . . ?
H1C C1 H1D 109.5 . . ?
H1C C1 H1E 109.5 . . ?
H1D C1 H1E 109.5 . . ?
C18 C1 H1C 109.5 . . ?
C18 C1 H1D 109.5 . . ?
C18 C1 H1E 109.5 . . ?
O1 C4 N6 121.3(9) . . ?
O1 C4 C8 120.9(10) . . ?
N6 C4 C8 117.7(9) . . ?
C90 N15 H15 119.3 . . ?
C90 N15 C37 121.4(10) . . ?
C37 N15 H15 119.3 . . ?
N14 C6 H6A 109.7 . . ?
N14 C6 H6B 108.6 . . ?
N14 C6 C22 107(2) . . ?
N14 C6 C56 108.7(11) . . ?
N14 C6 C22A 110.2(12) . . ?
C22 C6 H6A 109.7 . . ?
C56 C6 H6A 109.7 . . ?
C56 C6 H6B 108.6 . . ?
C56 C6 C22 112(3) . . ?
C56 C6 C22A 112.1(13) . . ?
C22A C6 H6B 108.6 . . ?
C78 N9 H9 119.3 . . ?
C110 N9 H9 119.3 . . ?
C110 N9 C78 121.3(10) . . ?
C76 N19 H19B 118.9 . . ?
C76 N19 C47 122.2(11) . . ?
C47 N19 H19B 118.9 . . ?
C103 O2 H2B 109.5 . . ?
C25 O5 H5B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C32 C10 H10A 109.5 . . ?
C32 C10 H10B 109.5 . . ?
C32 C10 H10C 109.5 . . ?
N1 C12 C20 115.0(9) . . ?
O11 C12 N1 122.4(9) . . ?
O11 C12 C20 122.4(10) . . ?
N1 C18 C1 107.6(11) . . ?
N1 C18 H18 108.7 . . ?
N1 C18 C48 110.5(10) . . ?
C1 C18 H18 108.7 . . ?
C1 C18 C48 112.5(11) . . ?
C48 C18 H18 108.7 . . ?
C14 C24 H24 126.0 . . ?
C14 C24 N11 108.0 . . ?
N11 C24 H24 126.0 . . ?
C24 C14 C90 123.5(8) . . ?
C84 C14 C24 108.0 . . ?
C84 C14 C90 128.1(8) . . ?
C14 C84 H84 126.0 . . ?
N17 C84 C14 108.0 . . ?
N17 C84 H84 126.0 . . ?
C84 N17 Cu1 134.0(6) . . ?
C84 N17 N11 108.0 . . ?
N11 N17 Cu1 117.8(6) . . ?
C24 N11 Cu5 130.3(6) . . ?
N17 N11 Cu5 121.7(6) . . ?
N17 N11 C24 108.0 . . ?
C30 C26 H26 126.0 . . ?
N22 C26 H26 126.0 . . ?
N22 C26 C30 108.0 . . ?
C26 C30 C110 126.8(8) . . ?
C66 C30 C26 108.0 . . ?
C66 C30 C110 125.0(8) . . ?
C30 C66 H66 126.0 . . ?
C30 C66 N24 108.0 . . ?
N24 C66 H66 126.0 . . ?
C66 N24 Cu4 132.6(5) . . ?
C66 N24 N22 108.0 . . ?
N22 N24 Cu4 118.0(6) . . ?
C26 N22 Cu3 133.4(5) . . ?
C26 N22 N24 108.0 . . ?
N24 N22 Cu3 118.6(5) . . ?
O4 C28 N4 122.8(9) . . ?
O4 C28 C38 121.3(10) . . ?
N4 C28 C38 115.7(9) . . ?
N4 C32 C10 109.0(11) . . ?
N4 C32 H32 109.7 . . ?
N4 C32 H32A 108.3 . . ?
N4 C32 C40 107.3(17) . . ?
N4 C32 C40A 109.9(14) . . ?
C10 C32 H32 109.7 . . ?
C10 C32 H32A 108.3 . . ?
C10 C32 C40 111(2) . . ?
C10 C32 C40A 112.9(15) . . ?
C40 C32 H32 109.7 . . ?
C40A C32 H32A 108.3 . . ?
O10 C36 N14 121.1(10) . . ?
O10 C36 C34 121.7(10) . . ?
N14 C36 C34 116.5(9) . . ?
C88 C42 H42 120.0 . . ?
C88 C42 C22 120.0 . . ?
C22 C42 H42 120.0 . . ?
C42 C88 H88 120.0 . . ?
C7 C88 C42 120.0 . . ?
C7 C88 H88 120.0 . . ?
C88 C7 H7A 120.0 . . ?
C88 C7 C60 120.0 . . ?
C60 C7 H7A 120.0 . . ?
C7 C60 H60 120.0 . . ?
C7 C60 C74 120.0 . . ?
C74 C60 H60 120.0 . . ?
C60 C74 H74 120.0 . . ?
C60 C74 C22 120.0 . . ?
C22 C74 H74 120.0 . . ?
C42 C22 C6 120(2) . . ?
C74 C22 C6 120(2) . . ?
C74 C22 C42 120.0 . . ?
O8 C46 N7 121.5(10) . . ?
O8 C46 C62 121.9(10) . . ?
N7 C46 C62 116.5(9) . . ?
C71 C54 H54 120.0 . . ?
C71 C54 C44 120.0 . . ?
C44 C54 H54 120.0 . . ?
C54 C71 H71 120.0 . . ?
C16 C71 C54 120.0 . . ?
C16 C71 H71 120.0 . . ?
C71 C16 H16 120.0 . . ?
C48 C16 C71 120.0 . . ?
C48 C16 H16 120.0 . . ?
C16 C48 C18 118.9(9) . . ?
C16 C48 C94 120.0 . . ?
C94 C48 C18 121.0(9) . . ?
C48 C94 H94 120.0 . . ?
C44 C94 C48 120.0 . . ?
C44 C94 H94 120.0 . . ?
C54 C44 H44 120.0 . . ?
C94 C44 C54 120.0 . . ?
C94 C44 H44 120.0 . . ?
C6 C56 H56A 109.5 . . ?
C6 C56 H56B 109.5 . . ?
C6 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C64 N13 H13B 118.3 . . ?
C64 N13 C57 123.5(11) . . ?
C57 N13 H13B 118.3 . . ?
O9 C64 N13 121.9(10) . . ?
O9 C64 C81 121.4(10) . . ?
N13 C64 C81 116.7(9) . . ?
C38 C70 H70 126.0 . . ?
C38 C70 N12 108.0 . . ?
N12 C70 H70 126.0 . . ?
C70 C38 C28 125.8(8) . . ?
C58 C38 C28 125.6(8) . . ?
C58 C38 C70 108.0 . . ?
C38 C58 H58 126.0 . . ?
C38 C58 N2 108.0 . . ?
N2 C58 H58 126.0 . . ?
C58 N2 Cu5 132.3(6) . . ?
N12 N2 Cu5 119.1(6) . . ?
N12 N2 C58 108.0 . . ?
C70 N12 Cu2 133.5(6) . . ?
N2 N12 Cu2 118.4(6) . . ?
N2 N12 C70 108.0 . . ?
O7 C76 N19 122.0(9) . . ?
O7 C76 C72 123.2(10) . . ?
N19 C76 C72 114.7(9) . . ?
N9 C78 H78 109.6 . . ?
N9 C78 H78A 107.7 . . ?
N9 C78 C96 108.7(11) . . ?
N9 C78 C92 108(2) . . ?
N9 C78 C92A 110.3(19) . . ?
C96 C78 H78 109.6 . . ?
C96 C78 H78A 107.7 . . ?
C96 C78 C92 112(2) . . ?
C96 C78 C92A 114.7(19) . . ?
C92 C78 H78 109.6 . . ?
C92A C78 H78A 107.7 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C112 C82 H82A 109.5 . . ?
C112 C82 H82B 109.5 . . ?
C112 C82 H82C 109.5 . . ?
O6 C90 N15 122.5(9) . . ?
O6 C90 C14 121.1(9) . . ?
N15 C90 C14 116.4(9) . . ?
C78 C96 H96A 109.5 . . ?
C78 C96 H96B 109.5 . . ?
C78 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
O3 C110 N9 123.7(9) . . ?
O3 C110 C30 121.3(10) . . ?
N9 C110 C30 115.0(9) . . ?
N7 C112 C82 109.8(11) . . ?
N7 C112 H112 108.6 . . ?
N7 C112 H11A 107.2 . . ?
N7 C112 C50 109.1(18) . . ?
N7 C112 C50A 113(3) . . ?
C82 C112 H112 108.6 . . ?
C82 C112 H11A 107.2 . . ?
C82 C112 C50 112(2) . . ?
C82 C112 C50A 112(5) . . ?
C50 C112 H112 108.6 . . ?
C50A C112 H11A 107.2 . . ?
N13 C57 H57 107.6 . . ?
N13 C57 C89 109.1(11) . . ?
N13 C57 C29 111.2(10) . . ?
C89 C57 H57 107.6 . . ?
C89 C57 C29 113.5(13) . . ?
C29 C57 H57 107.6 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C37 C17 H17A 109.5 . . ?
C37 C17 H17B 109.5 . . ?
C37 C17 H17C 109.5 . . ?
C72 C69 H69 126.0 . . ?
N5 C69 H69 126.0 . . ?
N5 C69 C72 108.0 . . ?
C69 C72 C76 123.6(8) . . ?
C69 C72 C39 108.0 . . ?
C39 C72 C76 127.7(8) . . ?
C72 C39 H39 126.0 . . ?
N20 C39 C72 108.0 . . ?
N20 C39 H39 126.0 . . ?
C39 N20 Cu8 132.2(6) . . ?
C39 N20 N5 108.0 . . ?
N5 N20 Cu8 119.0(5) . . ?
C69 N5 Cu4 131.2(5) . . ?
C69 N5 N20 108.0 . . ?
N20 N5 Cu4 120.8(5) . . ?
N21 C35 H35 126.0 . . ?
N21 C35 C8 108.0 . . ?
C8 C35 H35 126.0 . . ?
C35 N21 Cu6 132.5(6) . . ?
C35 N21 N8 108.0 . . ?
N8 N21 Cu6 118.6(6) . . ?
N21 N8 Cu7 121.9(6) . . ?
C104 N8 Cu7 129.3(6) . . ?
C104 N8 N21 108.0 . . ?
N8 C104 H104 126.0 . . ?
C8 C104 N8 108.0 . . ?
C8 C104 H104 126.0 . . ?
C35 C8 C4 123.8(7) . . ?
C104 C8 C4 127.6(8) . . ?
C104 C8 C35 108.0 . . ?
N15 C37 C17 109.5(10) . . ?
N15 C37 H37 107.8 . . ?
N15 C37 H37A 109.6 . . ?
N15 C37 C15 112(2) . . ?
N15 C37 C15A 107(3) . . ?
C17 C37 H37 107.8 . . ?
C17 C37 H37A 109.6 . . ?
C17 C37 C15 111(3) . . ?
C17 C37 C15A 112(3) . . ?
C15 C37 H37 107.8 . . ?
C15A C37 H37A 109.6 . . ?
N6 C75 H75 109.1 . . ?
N6 C75 H75A 107.0 . . ?
N6 C75 C79 108.5(12) . . ?
N6 C75 C68 109.9(15) . . ?
N6 C75 C68A 114(3) . . ?
C79 C75 H75 109.1 . . ?
C79 C75 H75A 107.0 . . ?
C79 C75 C68 111.0(19) . . ?
C79 C75 C68A 113(4) . . ?
C68 C75 H75 109.1 . . ?
C68A C75 H75A 107.0 . . ?
C20 C77 H77 126.0 . . ?
N27 C77 H77 126.0 . . ?
N27 C77 C20 108.0 . . ?
C77 C20 C12 124.3(8) . . ?
C45 C20 C12 127.3(8) . . ?
C45 C20 C77 108.0 . . ?
C20 C45 H45 126.0 . . ?
C20 C45 N25 108.0 . . ?
N25 C45 H45 126.0 . . ?
C45 N25 Cu7 133.8(6) . . ?
N27 N25 Cu7 117.7(6) . . ?
N27 N25 C45 108.0 . . ?
C77 N27 Cu9 130.0(6) . . ?
N25 N27 Cu9 122.0(6) . . ?
N25 N27 C77 108.0 . . ?
C75 C79 H79A 109.5 . . ?
C75 C79 H79B 109.5 . . ?
C75 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C21 C5 H5 120.0 . . ?
C21 C5 C85 120.0 . . ?
C85 C5 H5 120.0 . . ?
C5 C21 H21 120.0 . . ?
C5 C21 C93 120.0 . . ?
C93 C21 H21 120.0 . . ?
C21 C93 H93 120.0 . . ?
C67 C93 C21 120.0 . . ?
C67 C93 H93 120.0 . . ?
C93 C67 H67 120.0 . . ?
C93 C67 C68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C67 C68 C75 118.2(12) . . ?
C85 C68 C75 121.8(12) . . ?
C85 C68 C67 120.0 . . ?
C5 C85 H85 120.0 . . ?
C68 C85 C5 120.0 . . ?
C68 C85 H85 120.0 . . ?
C65 C81 C64 124.4(8) . . ?
C100 C81 C64 127.4(8) . . ?
C100 C81 C65 108.0 . . ?
C81 C65 H65 126.0 . . ?
N10 C65 C81 108.0 . . ?
N10 C65 H65 126.0 . . ?
C65 N10 Cu9 133.1(6) . . ?
C65 N10 N16 108.0 . . ?
N16 N10 Cu9 117.0(6) . . ?
N10 N16 Cu6 120.2(6) . . ?
C100 N16 Cu6 131.0(6) . . ?
C100 N16 N10 108.0 . . ?
C81 C100 N16 108.0 . . ?
C81 C100 H100 126.0 . . ?
N16 C100 H100 126.0 . . ?
N3 C41 H41 126.0 . . ?
C34 C41 H41 126.0 . . ?
C34 C41 N3 108.0 . . ?
C41 N3 Cu3 130.5(6) . . ?
C41 N3 N18 108.0 . . ?
N18 N3 Cu3 119.7(6) . . ?
N3 N18 Cu8 120.4(6) . . ?
C108 N18 Cu8 131.6(6) . . ?
C108 N18 N3 108.0 . . ?
N18 C108 H108 126.0 . . ?
C34 C108 N18 108.0 . . ?
C34 C108 H108 126.0 . . ?
C41 C34 C36 124.4(8) . . ?
C108 C34 C36 127.3(8) . . ?
C108 C34 C41 108.0 . . ?
C87 C11 H11 120.0 . . ?
C87 C11 C83 120.0 . . ?
C83 C11 H11 120.0 . . ?
C11 C87 H87 120.0 . . ?
C99 C87 C11 120.0 . . ?
C99 C87 H87 120.0 . . ?
C87 C99 H99 120.0 . . ?
C87 C99 C107 120.0 . . ?
C107 C99 H99 120.0 . . ?
C99 C107 H107 120.0 . . ?
C99 C107 C15 120.0 . . ?
C15 C107 H107 120.0 . . ?
C107 C15 C37 119.1(14) . . ?
C83 C15 C37 120.8(14) . . ?
C83 C15 C107 120.0 . . ?
C11 C83 H83 120.0 . . ?
C15 C83 C11 120.0 . . ?
C15 C83 H83 120.0 . . ?
C57 C89 H89A 109.5 . . ?
C57 C89 H89B 109.5 . . ?
C57 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C47 C23 H23A 109.5 . . ?
C47 C23 H23B 109.5 . . ?
C47 C23 H23C 109.5 . . ?
N19 C47 C23 109.2(12) . . ?
N19 C47 H47 107.4 . . ?
N19 C47 H47A 109.3 . . ?
N19 C47 C86 110.4(18) . . ?
N19 C47 C86A 111(3) . . ?
C23 C47 H47 107.4 . . ?
C23 C47 H47A 109.3 . . ?
C23 C47 C86 115(2) . . ?
C23 C47 C86A 109(3) . . ?
C86 C47 H47 107.4 . . ?
C86A C47 H47A 109.3 . . ?
C73 C95 H95 120.0 . . ?
C73 C95 C31 120.0 . . ?
C31 C95 H95 120.0 . . ?
C95 C73 H73 120.0 . . ?
C19 C73 C95 120.0 . . ?
C19 C73 H73 120.0 . . ?
C73 C19 H19 120.0 . . ?
C73 C19 C50 120.0 . . ?
C50 C19 H19 120.0 . . ?
C19 C50 C112 119.3(12) . . ?
C19 C50 C61 120.0 . . ?
C61 C50 C112 120.7(12) . . ?
C50 C61 H61 120.0 . . ?
C50 C61 C31 120.0 . . ?
C31 C61 H61 120.0 . . ?
C95 C31 H31 120.0 . . ?
C61 C31 C95 120.0 . . ?
C61 C31 H31 120.0 . . ?
C91 C3 H3 120.0 . . ?
C91 C3 C43 120.0 . . ?
C43 C3 H3 120.0 . . ?
C3 C91 H91 120.0 . . ?
C3 C91 C59 120.0 . . ?
C59 C91 H91 120.0 . . ?
C91 C59 H59 120.0 . . ?
C29 C59 C91 120.0 . . ?
C29 C59 H59 120.0 . . ?
C59 C29 C57 122.3(8) . . ?
C59 C29 C106 120.0 . . ?
C106 C29 C57 117.6(8) . . ?
C29 C106 H106 120.0 . . ?
C43 C106 C29 120.0 . . ?
C43 C106 H106 120.0 . . ?
C3 C43 H43 120.0 . . ?
C106 C43 C3 120.0 . . ?
C106 C43 H43 120.0 . . ?
C102 C97 H97 120.0 . . ?
C102 C97 C63 120.0 . . ?
C63 C97 H97 120.0 . . ?
C97 C102 H102 120.0 . . ?
C52 C102 C97 120.0 . . ?
C52 C102 H102 120.0 . . ?
C102 C52 H52 120.0 . . ?
C102 C52 C40 120.0 . . ?
C40 C52 H52 120.0 . . ?
C52 C40 C32 122.2(19) . . ?
C51 C40 C32 117.6(19) . . ?
C51 C40 C52 120.0 . . ?
C40 C51 H51 120.0 . . ?
C40 C51 C63 120.0 . . ?
C63 C51 H51 120.0 . . ?
C97 C63 H63 120.0 . . ?
C51 C63 C97 120.0 . . ?
C51 C63 H63 120.0 . . ?
N26 C49 H49 126.0 . . ?
N26 C49 C62 108.0 . . ?
C62 C49 H49 126.0 . . ?
C49 N26 Cu2 130.7(6) . . ?
C49 N26 N23 108.0 . . ?
N23 N26 Cu2 120.9(6) . . ?
N26 N23 Cu1 120.2(6) . . ?
C98 N23 Cu1 131.5(6) . . ?
C98 N23 N26 108.0 . . ?
N23 C98 H98 126.0 . . ?
C62 C98 N23 108.0 . . ?
C62 C98 H98 126.0 . . ?
C49 C62 C46 125.2(8) . . ?
C98 C62 C46 126.8(8) . . ?
C98 C62 C49 108.0 . . ?
O5 C25 H25A 108.8 . . ?
O5 C25 H25B 108.8 . . ?
O5 C25 C27 114(2) . . ?
H25A C25 H25B 107.7 . . ?
C27 C25 H25A 108.8 . . ?
C27 C25 H25B 108.8 . . ?
C105 C101 H101 120.0 . . ?
C105 C101 C2 120.0 . . ?
C2 C101 H101 120.0 . . ?
C101 C105 H105 120.0 . . ?
C9 C105 C101 120.0 . . ?
C9 C105 H105 120.0 . . ?
C105 C9 H9A 120.0 . . ?
C105 C9 C80 120.0 . . ?
C80 C9 H9A 120.0 . . ?
C9 C80 H80 120.0 . . ?
C86 C80 C9 120.0 . . ?
C86 C80 H80 120.0 . . ?
C80 C86 C47 119.3(14) . . ?
C80 C86 C2 120.0 . . ?
C2 C86 C47 120.7(14) . . ?
C101 C2 H2 120.0 . . ?
C86 C2 C101 120.0 . . ?
C86 C2 H2 120.0 . . ?
O2 C103 H10D 108.8 . . ?
O2 C103 H10E 108.8 . . ?
H10D C103 H10E 107.7 . . ?
C55 C103 O2 114(2) . . ?
C55 C103 H10D 108.8 . . ?
C55 C103 H10E 108.8 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C111 C109 H109 120.0 . . ?
C111 C109 C13 120.0 . . ?
C13 C109 H109 120.0 . . ?
C109 C111 H111 120.0 . . ?
C53 C111 C109 120.0 . . ?
C53 C111 H111 120.0 . . ?
C111 C53 H53 120.0 . . ?
C92 C53 C111 120.0 . . ?
C92 C53 H53 120.0 . . ?
C53 C92 C78 119.9(17) . . ?
C53 C92 C33 120.0 . . ?
C33 C92 C78 120.0(17) . . ?
C92 C33 H33 120.0 . . ?
C13 C33 C92 120.0 . . ?
C13 C33 H33 120.0 . . ?
C109 C13 H13 120.0 . . ?
C33 C13 C109 120.0 . . ?
C33 C13 H13 120.0 . . ?
C103 C55 H55A 109.5 . . ?
C103 C55 H55B 109.5 . . ?
C103 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C63A C97A H97A 120.0 . . ?
C63A C97A C113 120.0 . . ?
C113 C97A H97A 120.0 . . ?
C97A C63A H63A 120.0 . . ?
C51A C63A C97A 120.0 . . ?
C51A C63A H63A 120.0 . . ?
C63A C51A H51A 120.0 . . ?
C63A C51A C40A 120.0 . . ?
C40A C51A H51A 120.0 . . ?
C51A C40A C32 117.6(14) . . ?
C51A C40A C52A 120.0 . . ?
C52A C40A C32 122.4(14) . . ?
C40A C52A H52A 120.0 . . ?
C113 C52A C40A 120.0 . . ?
C113 C52A H52A 120.0 . . ?
C97A C113 H113 120.0 . . ?
C52A C113 C97A 120.0 . . ?
C52A C113 H113 120.0 . . ?
C53A C1A H1A 120.0 . . ?
C53A C1A C114 120.0 . . ?
C114 C1A H1A 120.0 . . ?
C1A C53A H53A 120.0 . . ?
C92A C53A C1A 120.0 . . ?
C92A C53A H53A 120.0 . . ?
C53A C92A C78 121.6(16) . . ?
C53A C92A C33A 120.0 . . ?
C33A C92A C78 118.3(16) . . ?
C92A C33A H33A 120.0 . . ?
C13A C33A C92A 120.0 . . ?
C13A C33A H33A 120.0 . . ?
C33A C13A H13A 120.0 . . ?
C33A C13A C114 120.0 . . ?
C114 C13A H13A 120.0 . . ?
C1A C114 H114 120.0 . . ?
C13A C114 C1A 120.0 . . ?
C13A C114 H114 120.0 . . ?
C7A C88A H88A 120.0 . . ?
C7A C88A C42A 120.0 . . ?
C42A C88A H88A 120.0 . . ?
C88A C7A H7AA 120.0 . . ?
C88A C7A C60A 120.0 . . ?
C60A C7A H7AA 120.0 . . ?
C7A C60A H60A 120.0 . . ?
C7A C60A C74A 120.0 . . ?
C74A C60A H60A 120.0 . . ?
C60A C74A H74A 120.0 . . ?
C22A C74A C60A 120.0 . . ?
C22A C74A H74A 120.0 . . ?
C74A C22A C6 119.4(11) . . ?
C74A C22A C42A 120.0 . . ?
C42A C22A C6 120.6(11) . . ?
C88A C42A H42A 120.0 . . ?
C22A C42A C88A 120.0 . . ?
C22A C42A H42A 120.0 . . ?
C86A C80A H80A 120.0 . . ?
C86A C80A C9A 120.0 . . ?
C9A C80A H80A 120.0 . . ?
C80A C86A C47 121(2) . . ?
C2A C86A C47 119(2) . . ?
C2A C86A C80A 120.0 . . ?
C86A C2A H2A 120.0 . . ?
C86A C2A C115 120.0 . . ?
C115 C2A H2A 120.0 . . ?
C2A C115 H115 120.0 . . ?
C1B C115 C2A 120.0 . . ?
C1B C115 H115 120.0 . . ?
C115 C1B H1B 120.0 . . ?
C9A C1B C115 120.0 . . ?
C9A C1B H1B 120.0 . . ?
C80A C9A H9AA 120.0 . . ?
C1B C9A C80A 120.0 . . ?
C1B C9A H9AA 120.0 . . ?
C15A C116 H116 120.0 . . ?
C15A C116 C99A 120.0 . . ?
C99A C116 H116 120.0 . . ?
C116 C15A C37 119.3(19) . . ?
C116 C15A C83A 120.0 . . ?
C83A C15A C37 120.6(19) . . ?
C15A C83A H83A 120.0 . . ?
C11A C83A C15A 120.0 . . ?
C11A C83A H83A 120.0 . . ?
C83A C11A H11B 120.0 . . ?
C83A C11A C87A 120.0 . . ?
C87A C11A H11B 120.0 . . ?
C11A C87A H87A 120.0 . . ?
C99A C87A C11A 120.0 . . ?
C99A C87A H87A 120.0 . . ?
C116 C99A H99A 120.0 . . ?
C87A C99A C116 120.0 . . ?
C87A C99A H99A 120.0 . . ?
C67A C93A H93A 120.0 . . ?
C67A C93A C21A 120.0 . . ?
C21A C93A H93A 120.0 . . ?
C93A C67A H67A 120.0 . . ?
C68A C67A C93A 120.0 . . ?
C68A C67A H67A 120.0 . . ?
C67A C68A C75 118(2) . . ?
C85A C68A C75 122(2) . . ?
C85A C68A C67A 120.0 . . ?
C68A C85A H85A 120.0 . . ?
C68A C85A C5A 120.00(5) . . ?
C5A C85A H85A 120.0 . . ?
C85A C5A H5A 120.0 . . ?
C21A C5A C85A 120.0 . . ?
C21A C5A H5A 120.0 . . ?
C93A C21A H21A 120.0 . . ?
C5A C21A C93A 120.0 . . ?
C5A C21A H21A 120.0 . . ?
C73A C95A H95A 120.0 . . ?
C73A C95A C31A 120.0 . . ?
C31A C95A H95A 120.0 . . ?
C95A C73A H73A 120.0 . . ?
C19A C73A C95A 120.0 . . ?
C19A C73A H73A 120.0 . . ?
C73A C19A H19A 120.0 . . ?
C73A C19A C50A 120.0 . . ?
C50A C19A H19A 120.0 . . ?
C19A C50A C112 120(2) . . ?
C61A C50A C112 120(2) . . ?
C61A C50A C19A 120.0 . . ?
C50A C61A H61A 120.0 . . ?
C50A C61A C31A 120.0 . . ?
C31A C61A H61A 120.0 . . ?
C95A C31A H31A 120.0 . . ?
C61A C31A C95A 120.0 . . ?
C61A C31A H31A 120.0 . . ?

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
Cu1 N17 N11 Cu5 -6.7(9) . . . . ?
Cu1 N17 N11 C24 175.6(8) . . . . ?
Cu1 N23 C98 C62 174.1(10) . . . . ?
Cu4 N24 N22 Cu3 -12.4(8) . . . . ?
Cu4 N24 N22 C26 168.1(8) . . . . ?
Cu6 N21 N8 Cu7 -0.4(9) . . . . ?
Cu6 N21 N8 C104 170.3(8) . . . . ?
Cu6 N16 C100 C81 169.3(10) . . . . ?
Cu8 N20 N5 Cu4 -7.3(9) . . . . ?
Cu8 N20 N5 C69 171.0(8) . . . . ?
Cu8 N18 C108 C34 178.9(9) . . . . ?
Cu9 N10 N16 Cu6 -4.3(9) . . . . ?
Cu9 N10 N16 C100 166.4(8) . . . . ?
Cu5 N2 N12 Cu2 -4.6(9) . . . . ?
Cu5 N2 N12 C70 172.0(8) . . . . ?
Cu3 N3 N18 Cu8 -12.9(9) . . . . ?
Cu3 N3 N18 C108 166.2(8) . . . . ?
Cu7 N8 C104 C8 169.8(9) . . . . ?
Cu7 N25 N27 Cu9 -5.5(9) . . . . ?
Cu7 N25 N27 C77 173.6(8) . . . . ?
Cu2 N26 N23 Cu1 -1.3(9) . . . . ?
Cu2 N26 N23 C98 173.6(9) . . . . ?
O1 C4 C8 C35 -10(2) . . . . ?
O1 C4 C8 C104 159.1(12) . . . . ?
O4 C28 C38 C70 140.4(13) . . . . ?
O4 C28 C38 C58 -29(2) . . . . ?
N1 C12 C20 C77 -37.4(18) . . . . ?
N1 C12 C20 C45 150.7(11) . . . . ?
N1 C18 C48 C16 146.6(10) . . . . ?
N1 C18 C48 C94 -36.3(14) . . . . ?
O8 C46 C62 C49 -29(2) . . . . ?
O8 C46 C62 C98 149.2(13) . . . . ?
O10 C36 C34 C41 -35(2) . . . . ?
O10 C36 C34 C108 137.6(14) . . . . ?
N4 C28 C38 C70 -35(2) . . . . ?
N4 C28 C38 C58 155.4(12) . . . . ?
N4 C32 C40 C52 -44(3) . . . . ?
N4 C32 C40 C51 142(3) . . . . ?
N4 C32 C40A C51A 120.8(19) . . . . ?
N4 C32 C40A C52A -58(2) . . . . ?
O11 C12 C20 C77 137.7(13) . . . . ?
O11 C12 C20 C45 -34(2) . . . . ?
N6 C4 C8 C35 171.6(11) . . . . ?
N6 C4 C8 C104 -19(2) . . . . ?
N6 C75 C68 C67 138.3(15) . . . . ?
N6 C75 C68 C85 -43(3) . . . . ?
N6 C75 C68A C67A 141(3) . . . . ?
N6 C75 C68A C85A -42(6) . . . . ?
O7 C76 C72 C69 138.0(15) . . . . ?
O7 C76 C72 C39 -31(2) . . . . ?
N14 C6 C22 C42 145(5) . . . . ?
N14 C6 C22 C74 -36(5) . . . . ?
N14 C6 C22A C74A -53(2) . . . . ?
N14 C6 C22A C42A 125(2) . . . . ?
N14 C36 C34 C41 153.9(12) . . . . ?
N14 C36 C34 C108 -33(2) . . . . ?
N7 C46 C62 C49 153.5(12) . . . . ?
N7 C46 C62 C98 -28.8(19) . . . . ?
N7 C112 C50 C19 -38(3) . . . . ?
N7 C112 C50 C61 140.0(17) . . . . ?
N7 C112 C50A C19A -47(7) . . . . ?
N7 C112 C50A C61A 136(3) . . . . ?
C1 C18 C48 C16 -93.2(14) . . . . ?
C1 C18 C48 C94 84.0(14) . . . . ?
C4 N6 C75 C79 154.7(15) . . . . ?
C4 N6 C75 C68 -84(2) . . . . ?
C4 N6 C75 C68A -78(4) . . . . ?
N15 C37 C15 C107 135.6(19) . . . . ?
N15 C37 C15 C83 -41(3) . . . . ?
N15 C37 C15A C116 136(3) . . . . ?
N15 C37 C15A C83A -41(4) . . . . ?
C6 N14 C36 O10 -7(2) . . . . ?
C6 N14 C36 C34 163.7(12) . . . . ?
C6 C22A C42A C88A -177.9(19) . . . . ?
N9 C78 C92 C53 -68(3) . . . . ?
N9 C78 C92 C33 109(2) . . . . ?
N9 C78 C92A C53A -61(3) . . . . ?
N9 C78 C92A C33A 115(2) . . . . ?
N19 C76 C72 C69 -39(2) . . . . ?
N19 C76 C72 C39 151.7(13) . . . . ?
N19 C47 C86 C80 132.5(17) . . . . ?
N19 C47 C86 C2 -48(3) . . . . ?
N19 C47 C86A C80A 129(3) . . . . ?
N19 C47 C86A C2A -48(5) . . . . ?
O9 C64 C81 C65 -19(2) . . . . ?
O9 C64 C81 C100 155.2(13) . . . . ?
C10 C32 C40 C52 75(3) . . . . ?
C10 C32 C40 C51 -99(3) . . . . ?
C10 C32 C40A C51A -117.3(19) . . . . ?
C10 C32 C40A C52A 64(2) . . . . ?
C12 N1 C18 C1 165.0(14) . . . . ?
C12 N1 C18 C48 -71.9(17) . . . . ?
C12 C20 C45 N25 172.9(13) . . . . ?
C18 N1 C12 O11 -15(2) . . . . ?
C18 N1 C12 C20 160.0(12) . . . . ?
C18 C48 C94 C44 -177.1(12) . . . . ?
C24 C14 C84 N17 0.0 . . . . ?
C24 C14 C90 O6 144.2(13) . . . . ?
C24 C14 C90 N15 -35.1(18) . . . . ?
C14 C24 N11 Cu5 -177.4(9) . . . . ?
C14 C24 N11 N17 0.0 . . . . ?
C14 C84 N17 Cu1 -174.6(10) . . . . ?
C14 C84 N17 N11 0.0 . . . . ?
C84 C14 C90 O6 -28(2) . . . . ?
C84 C14 C90 N15 152.6(11) . . . . ?
C84 N17 N11 Cu5 177.6(8) . . . . ?
C84 N17 N11 C24 0.0 . . . . ?
N11 C24 C14 C84 0.0 . . . . ?
N11 C24 C14 C90 -173.7(12) . . . . ?
C26 C30 C66 N24 0.0 . . . . ?
C26 C30 C110 O3 136.3(14) . . . . ?
C26 C30 C110 N9 -42.0(19) . . . . ?
C30 C26 N22 Cu3 -179.4(10) . . . . ?
C30 C26 N22 N24 0.0 . . . . ?
C30 C66 N24 Cu4 -165.6(10) . . . . ?
C30 C66 N24 N22 0.0 . . . . ?
C66 C30 C110 O3 -38(2) . . . . ?
C66 C30 C110 N9 143.9(12) . . . . ?
C66 N24 N22 Cu3 179.5(8) . . . . ?
C66 N24 N22 C26 0.0 . . . . ?
N22 C26 C30 C66 0.0 . . . . ?
N22 C26 C30 C110 -174.9(13) . . . . ?
C28 N4 C32 C10 156.7(15) . . . . ?
C28 N4 C32 C40 -83(2) . . . . ?
C28 N4 C32 C40A -79(2) . . . . ?
C28 C38 C58 N2 171.3(13) . . . . ?
C32 N4 C28 O4 -6(3) . . . . ?
C32 N4 C28 C38 169.0(12) . . . . ?
C32 C40 C51 C63 175(4) . . . . ?
C32 C40A C52A C113 179(2) . . . . ?
C36 N14 C6 C22 -73(3) . . . . ?
C36 N14 C6 C56 166.3(14) . . . . ?
C36 N14 C6 C22A -70.5(18) . . . . ?
C42 C88 C7 C60 0.0 . . . . ?
C88 C42 C22 C6 178(6) . . . . ?
C88 C42 C22 C74 0.0 . . . . ?
C88 C7 C60 C74 0.0 . . . . ?
C7 C60 C74 C22 0.0 . . . . ?
C60 C74 C22 C6 -178(6) . . . . ?
C60 C74 C22 C42 0.0 . . . . ?
C22 C42 C88 C7 0.0 . . . . ?
C46 N7 C112 C82 163.6(15) . . . . ?
C46 N7 C112 C50 -73(2) . . . . ?
C46 N7 C112 C50A -70(4) . . . . ?
C54 C71 C16 C48 0.0 . . . . ?
C71 C54 C44 C94 0.0 . . . . ?
C71 C16 C48 C18 177.2(12) . . . . ?
C71 C16 C48 C94 0.0 . . . . ?
C16 C48 C94 C44 0.0 . . . . ?
C48 C94 C44 C54 0.0 . . . . ?
C44 C54 C71 C16 0.0 . . . . ?
C56 C6 C22 C42 -96(5) . . . . ?
C56 C6 C22 C74 83(5) . . . . ?
C56 C6 C22A C74A 69(2) . . . . ?
C56 C6 C22A C42A -113(2) . . . . ?
N13 C64 C81 C65 163.7(12) . . . . ?
N13 C64 C81 C100 -22(2) . . . . ?
N13 C57 C29 C59 -14.7(16) . . . . ?
N13 C57 C29 C106 167.7(10) . . . . ?
C64 N13 C57 C89 150.5(17) . . . . ?
C64 N13 C57 C29 -83.6(19) . . . . ?
C64 C81 C65 N10 175.2(13) . . . . ?
C64 C81 C100 N16 -175.1(13) . . . . ?
C70 C38 C58 N2 0.0 . . . . ?
C38 C70 N12 Cu2 175.9(10) . . . . ?
C38 C70 N12 N2 0.0 . . . . ?
C38 C58 N2 Cu5 -170.6(10) . . . . ?
C38 C58 N2 N12 0.0 . . . . ?
C58 N2 N12 Cu2 -176.7(8) . . . . ?
C58 N2 N12 C70 0.0 . . . . ?
N12 C70 C38 C28 -171.3(13) . . . . ?
N12 C70 C38 C58 0.0 . . . . ?
C76 N19 C47 C23 166.6(17) . . . . ?
C76 N19 C47 C86 -67(3) . . . . ?
C76 N19 C47 C86A -73(3) . . . . ?
C76 C72 C39 N20 170.5(14) . . . . ?
C78 N9 C110 O3 -7(3) . . . . ?
C78 N9 C110 C30 171.4(12) . . . . ?
C78 C92 C33 C13 -177(4) . . . . ?
C78 C92A C33A C13A -176(3) . . . . ?
C82 C112 C50 C19 83(3) . . . . ?
C82 C112 C50 C61 -98(2) . . . . ?
C82 C112 C50A C19A 78(6) . . . . ?
C82 C112 C50A C61A -100(4) . . . . ?
C90 N15 C37 C17 157.9(15) . . . . ?
C90 N15 C37 C15 -78(3) . . . . ?
C90 N15 C37 C15A -81(3) . . . . ?
C90 C14 C84 N17 173.3(13) . . . . ?
C96 C78 C92 C53 52(3) . . . . ?
C96 C78 C92 C33 -131(2) . . . . ?
C96 C78 C92A C53A 62(3) . . . . ?
C96 C78 C92A C33A -122(2) . . . . ?
C110 N9 C78 C96 152.4(17) . . . . ?
C110 N9 C78 C92 -86(2) . . . . ?
C110 N9 C78 C92A -81(2) . . . . ?
C110 C30 C66 N24 175.0(12) . . . . ?
C112 N7 C46 O8 -9(2) . . . . ?
C112 N7 C46 C62 168.6(12) . . . . ?
C112 C50 C61 C31 -178(3) . . . . ?
C112 C50A C61A C31A 178(8) . . . . ?
C57 N13 C64 O9 -2(3) . . . . ?
C57 N13 C64 C81 175.5(13) . . . . ?
C57 C29 C106 C43 177.6(12) . . . . ?
C17 C37 C15 C107 -101(2) . . . . ?
C17 C37 C15 C83 82(3) . . . . ?
C17 C37 C15A C116 -104(3) . . . . ?
C17 C37 C15A C83A 79(4) . . . . ?
C69 C72 C39 N20 0.0 . . . . ?
C72 C69 N5 Cu4 178.1(9) . . . . ?
C72 C69 N5 N20 0.0 . . . . ?
C72 C39 N20 Cu8 -169.4(10) . . . . ?
C72 C39 N20 N5 0.0 . . . . ?
C39 N20 N5 Cu4 -178.3(8) . . . . ?
C39 N20 N5 C69 0.0 . . . . ?
N5 C69 C72 C76 -170.9(13) . . . . ?
N5 C69 C72 C39 0.0 . . . . ?
C35 N21 N8 Cu7 -170.7(8) . . . . ?
C35 N21 N8 C104 0.0 . . . . ?
N21 C35 C8 C4 171.3(13) . . . . ?
N21 C35 C8 C104 0.0 . . . . ?
N21 N8 C104 C8 0.0 . . . . ?
N8 C104 C8 C4 -170.9(14) . . . . ?
N8 C104 C8 C35 0.0 . . . . ?
C8 C35 N21 Cu6 -168.5(9) . . . . ?
C8 C35 N21 N8 0.0 . . . . ?
C37 N15 C90 O6 -20(2) . . . . ?
C37 N15 C90 C14 158.9(12) . . . . ?
C37 C15 C83 C11 177(4) . . . . ?
C37 C15A C83A C11A 177(6) . . . . ?
C75 N6 C4 O1 -8(2) . . . . ?
C75 N6 C4 C8 169.7(12) . . . . ?
C75 C68 C85 C5 -178(3) . . . . ?
C75 C68A C85A C5A -177(7) . . . . ?
C77 C20 C45 N25 0.0 . . . . ?
C20 C77 N27 Cu9 179.1(10) . . . . ?
C20 C77 N27 N25 0.0 . . . . ?
C20 C45 N25 Cu7 -172.2(10) . . . . ?
C20 C45 N25 N27 0.0 . . . . ?
C45 N25 N27 Cu9 -179.2(9) . . . . ?
C45 N25 N27 C77 0.0 . . . . ?
N27 C77 C20 C12 -173.2(13) . . . . ?
N27 C77 C20 C45 0.0 . . . . ?
C79 C75 C68 C67 -102(2) . . . . ?
C79 C75 C68 C85 77(2) . . . . ?
C79 C75 C68A C67A -94(4) . . . . ?
C79 C75 C68A C85A 82(5) . . . . ?
C5 C21 C93 C67 0.0 . . . . ?
C21 C5 C85 C68 0.0 . . . . ?
C21 C93 C67 C68 0.0 . . . . ?
C93 C67 C68 C75 178(3) . . . . ?
C93 C67 C68 C85 0.0 . . . . ?
C67 C68 C85 C5 0.0 . . . . ?
C85 C5 C21 C93 0.0 . . . . ?
C81 C65 N10 Cu9 -163.3(10) . . . . ?
C81 C65 N10 N16 0.0 . . . . ?
C65 C81 C100 N16 0.0 . . . . ?
C65 N10 N16 Cu6 -170.7(8) . . . . ?
C65 N10 N16 C100 0.0 . . . . ?
N10 N16 C100 C81 0.0 . . . . ?
C100 C81 C65 N10 0.0 . . . . ?
C41 N3 N18 Cu8 -179.1(8) . . . . ?
C41 N3 N18 C108 0.0 . . . . ?
N3 C41 C34 C36 174.0(13) . . . . ?
N3 C41 C34 C108 0.0 . . . . ?
N3 N18 C108 C34 0.0 . . . . ?
N18 C108 C34 C36 -173.8(14) . . . . ?
N18 C108 C34 C41 0.0 . . . . ?
C34 C41 N3 Cu3 -164.2(9) . . . . ?
C34 C41 N3 N18 0.0 . . . . ?
C11 C87 C99 C107 0.0 . . . . ?
C87 C11 C83 C15 0.0 . . . . ?
C87 C99 C107 C15 0.0 . . . . ?
C99 C107 C15 C37 -177(4) . . . . ?
C99 C107 C15 C83 0.0 . . . . ?
C107 C15 C83 C11 0.0 . . . . ?
C83 C11 C87 C99 0.0 . . . . ?
C89 C57 C29 C59 108.7(13) . . . . ?
C89 C57 C29 C106 -68.8(15) . . . . ?
C23 C47 C86 C80 -104(2) . . . . ?
C23 C47 C86 C2 75(3) . . . . ?
C23 C47 C86A C80A -111(3) . . . . ?
C23 C47 C86A C2A 72(4) . . . . ?
C47 N19 C76 O7 -18(3) . . . . ?
C47 N19 C76 C72 158.8(13) . . . . ?
C47 C86 C2 C101 -179(4) . . . . ?
C47 C86A C2A C115 177(6) . . . . ?
C95 C73 C19 C50 0.0 . . . . ?
C73 C95 C31 C61 0.0 . . . . ?
C73 C19 C50 C112 178(3) . . . . ?
C73 C19 C50 C61 0.0 . . . . ?
C19 C50 C61 C31 0.0 . . . . ?
C50 C61 C31 C95 0.0 . . . . ?
C31 C95 C73 C19 0.0 . . . . ?
C3 C91 C59 C29 0.0 . . . . ?
C91 C3 C43 C106 0.0 . . . . ?
C91 C59 C29 C57 -177.5(13) . . . . ?
C91 C59 C29 C106 0.0 . . . . ?
C59 C29 C106 C43 0.0 . . . . ?
C29 C106 C43 C3 0.0 . . . . ?
C43 C3 C91 C59 0.0 . . . . ?
C97 C102 C52 C40 0.0 . . . . ?
C102 C97 C63 C51 0.0 . . . . ?
C102 C52 C40 C32 -174(4) . . . . ?
C102 C52 C40 C51 0.0 . . . . ?
C52 C40 C51 C63 0.0 . . . . ?
C40 C51 C63 C97 0.0 . . . . ?
C63 C97 C102 C52 0.0 . . . . ?
C49 N26 N23 Cu1 -174.9(8) . . . . ?
C49 N26 N23 C98 0.0 . . . . ?
N26 C49 C62 C46 178.1(13) . . . . ?
N26 C49 C62 C98 0.0 . . . . ?
N26 N23 C98 C62 0.0 . . . . ?
N23 C98 C62 C46 -178.1(13) . . . . ?
N23 C98 C62 C49 0.0 . . . . ?
C62 C49 N26 Cu2 -172.8(10) . . . . ?
C62 C49 N26 N23 0.0 . . . . ?
C101 C105 C9 C80 0.0 . . . . ?
C105 C101 C2 C86 0.0 . . . . ?
C105 C9 C80 C86 0.0 . . . . ?
C9 C80 C86 C47 179(4) . . . . ?
C9 C80 C86 C2 0.0 . . . . ?
C80 C86 C2 C101 0.0 . . . . ?
C2 C101 C105 C9 0.0 . . . . ?
C109 C111 C53 C92 0.0 . . . . ?
C111 C109 C13 C33 0.0 . . . . ?
C111 C53 C92 C78 177(4) . . . . ?
C111 C53 C92 C33 0.0 . . . . ?
C53 C92 C33 C13 0.0 . . . . ?
C92 C33 C13 C109 0.0 . . . . ?
C13 C109 C111 C53 0.0 . . . . ?
C97A C63A C51A C40A 0.0 . . . . ?
C63A C97A C113 C52A 0.0 . . . . ?
C63A C51A C40A C32 -179(2) . . . . ?
C63A C51A C40A C52A 0.0 . . . . ?
C51A C40A C52A C113 0.0 . . . . ?
C40A C52A C113 C97A 0.0 . . . . ?
C113 C97A C63A C51A 0.0 . . . . ?
C1A C53A C92A C78 176(3) . . . . ?
C1A C53A C92A C33A 0.0 . . . . ?
C53A C1A C114 C13A 0.0 . . . . ?
C53A C92A C33A C13A 0.0 . . . . ?
C92A C33A C13A C114 0.0 . . . . ?
C33A C13A C114 C1A 0.0 . . . . ?
C114 C1A C53A C92A 0.0 . . . . ?
C88A C7A C60A C74A 0.0 . . . . ?
C7A C88A C42A C22A 0.0 . . . . ?
C7A C60A C74A C22A 0.0 . . . . ?
C60A C74A C22A C6 177.9(19) . . . . ?
C60A C74A C22A C42A 0.0 . . . . ?
C74A C22A C42A C88A 0.0 . . . . ?
C42A C88A C7A C60A 0.0 . . . . ?
C80A C86A C2A C115 0.0 . . . . ?
C86A C80A C9A C1B 0.0 . . . . ?
C86A C2A C115 C1B 0.0 . . . . ?
C2A C115 C1B C9A 0.0 . . . . ?
C115 C1B C9A C80A 0.0 . . . . ?
C9A C80A C86A C47 -177(6) . . . . ?
C9A C80A C86A C2A 0.0 . . . . ?
C116 C15A C83A C11A 0.0 . . . . ?
C15A C116 C99A C87A 0.0 . . . . ?
C15A C83A C11A C87A 0.0 . . . . ?
C83A C11A C87A C99A 0.0 . . . . ?
C11A C87A C99A C116 0.0 . . . . ?
C99A C116 C15A C37 -177(6) . . . . ?
C99A C116 C15A C83A 0.0 . . . . ?
C93A C67A C68A C75 177(7) . . . . ?
C93A C67A C68A C85A 0.0 . . . . ?
C67A C93A C21A C5A 0.0 . . . . ?
C67A C68A C85A C5A 0.0 . . . . ?
C68A C85A C5A C21A 0.0 . . . . ?
C85A C5A C21A C93A 0.0 . . . . ?
C21A C93A C67A C68A 0.0 . . . . ?
C95A C73A C19A C50A 0.0 . . . . ?
C73A C95A C31A C61A 0.0 . . . . ?
C73A C19A C50A C112 -178(8) . . . . ?
C73A C19A C50A C61A 0.0 . . . . ?
C19A C50A C61A C31A 0.0 . . . . ?
C50A C61A C31A C95A 0.0 . . . . ?
C31A C95A C73A C19A 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.752
_oxdiff_exptl_absorpt_empirical_full_min 0.741
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.90(7)
2 0.10(7)



