# Electronic Supplementary Material (ESI) for Nanoscale.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_053663_yypv_200k_a2
_database_code_depnum_ccdc_archive 'CCDC 2206252'
loop_
_audit_author_name
_audit_author_address
'Ying Yu'
;Tianjin Unversity
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-12-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_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         '2(Cl5 Cu1.5), 2(Cl), 6(C8 H18 N)'
_chemical_formula_sum            'C48 H108 Cl12 Cu3 N6'
_chemical_formula_weight         1385.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu Cl N C10'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   20.7149(13)
_cell_length_b                   18.0468(8)
_cell_length_c                   19.5556(13)
_cell_angle_alpha                90
_cell_angle_beta                 107.343(7)
_cell_angle_gamma                90
_cell_volume                     6978.3(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    14274
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      72.7860
_cell_measurement_theta_min      2.7340
_shelx_estimated_absorpt_T_max   0.691
_shelx_estimated_absorpt_T_min   0.624
_exptl_absorpt_coefficient_mu    5.544
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.779
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.122a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2916
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 0 1 0.0420
4 0 -1 0.0420
1 -4 -5 0.0316
-1 4 5 0.0406
0 -5 4 0.0401
0 5 -4 0.0401

_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.072
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-3.9993 0.0001 1.0008 -0.2472 0.1655 0.0123
3.9993 -0.0001 -1.0008 0.2472 -0.1655 -0.0123
0.9946 -3.9998 -5.0015 -0.2068 -0.3978 -0.2701
-0.9946 3.9998 5.0015 0.2068 0.3978 0.2701
0.0047 -4.9986 4.0012 -0.1446 -0.2696 0.4442
-0.0047 4.9986 -4.0012 0.1446 0.2696 -0.4442

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0915
_diffrn_reflns_av_unetI/netI     0.0391
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            86146
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.079
_diffrn_reflns_theta_max         67.079
_diffrn_reflns_theta_min         2.728
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00 -22.00   0.50    0.05    --  -47.12 110.00-161.00   68
  2  ω      5.00  88.00   0.50    0.05    --   47.12-110.00 103.00  166
  3  ω    -92.00 -65.00   0.50    0.17    -- -100.00 110.00-161.00   54
  4  ω   -171.00 -94.00   0.50    0.17    -- -100.00-110.00 103.00  154
  5  ω    -56.00 -31.00   0.50    0.17    -- -100.00 110.00-161.00   50
  6  ω    115.00 141.00   0.50    0.17    --  107.75 110.00-161.00   52
  7  ω    -21.00   5.00   0.50    0.05    --   12.00 100.00 132.53   52
  8  ω    -18.00   7.00   0.50    0.05    --   16.00 100.00 172.79   50
  9  ω    -13.00  12.00   0.50    0.05    --   20.00  97.00 -85.68   50
 10  ω      1.00  32.00   0.50    0.05    --   32.00  92.00  15.71   62
 11  ω     10.00  35.00   0.50    0.05    --   40.00  90.00 162.16   50
 12  ω    -44.00 -18.00   0.50    0.05    --  -44.00 -86.00-138.27   52
 13  ω     20.00  46.00   0.50    0.05    --   44.00  83.00  19.08   52
 14  ω   -120.00 -68.00   0.50    0.05    --  -47.12 -37.00  60.00  104
 15  ω    -63.00 -32.00   0.50    0.05    --  -47.12 -37.00  60.00   62
 16  ω     24.00  50.00   0.50    0.05    --   47.12  77.00  90.00   52
 17  ω    -25.00  63.00   0.50    0.05    --   47.12 -57.00 120.00  176
 18  ω     58.00 124.00   0.50    0.05    --   52.00  82.00 159.71  132
 19  ω     28.00  77.00   0.50    0.05    --   52.00  81.00 -55.89   98
 20  ω     28.00  87.00   0.50    0.05    --   52.00  81.00  90.70  118
 21  ω     25.00  51.00   0.50    0.05    --   52.00  84.00 -84.12   52
 22  ω     26.00  54.00   0.50    0.05    --   52.00  82.00 159.71   56
 23  ω     30.00  57.00   0.50    0.05    --   56.00  83.00   9.09   54
 24  ω     31.00  59.00   0.50    0.05    --   56.00  81.00-174.21   56
 25  ω    104.00 129.00   0.50    0.05    --   56.00  81.00-174.21   50
 26  ω     31.00  57.00   0.50    0.05    --   56.00  80.00-134.03   52
 27  ω     35.00  61.00   0.50    0.05    --   60.00  82.00  89.01   52
 28  ω     37.00  77.00   0.50    0.05    --   60.00  75.00-107.62   80
 29  ω     37.00  63.00   0.50    0.05    --   60.00  77.00 -75.22   52
 30  ω     93.00 120.00   0.50    0.05    --   60.00  75.00-107.62   54
 31  ω     38.00  64.00   0.50    0.05    --   60.00  73.00 -26.16   52
 32  ω    -87.00 -38.00   0.50    0.05    --  -64.00 -81.00 160.40   98
 33  ω    112.00 137.00   0.50    0.05    --   64.00  79.00   0.54   50
 34  ω     39.00  66.00   0.50    0.05    --   64.00  79.00   0.54   54
 35  ω    -67.00 -41.00   0.50    0.05    --  -68.00 -83.00  50.45   52
 36  ω     44.00  69.00   0.50    0.05    --   68.00  78.00 113.48   50
 37  ω    -74.00 -48.00   0.50    0.05    --  -72.00 -76.00-125.63   52
 38  ω   -137.00-111.00   0.50    0.05    --  -72.00 -83.00  88.97   52
 39  ω   -138.00-112.00   0.50    0.05    --  -72.00 -84.00 146.15   52
 40  ω    -73.00 -45.00   0.50    0.05    --  -72.00 -84.00 146.15   56
 41  ω    -82.00 -51.00   0.50    0.05    --  -72.00 -69.00-116.32   62
 42  ω    -71.00 -46.00   0.50    0.05    --  -72.00 -83.00  88.97   50
 43  ω    101.00 127.00   0.50    0.05    --   72.00  77.00-161.62   52
 44  ω     48.00  82.00   0.50    0.05    --   72.00  77.00-161.62   68
 45  ω    -80.00 -52.00   0.50    0.17    --  -76.00 -84.00 -32.54   56
 46  ω    -80.00 -49.00   0.50    0.17    --  -76.00 -83.00  40.92   62
 47  ω    -81.00 -51.00   0.50    0.17    --  -76.00 -79.00   6.06   60
 48  ω    -80.00 -50.00   0.50    0.17    --  -76.00 -81.00 -66.91   60
 49  ω    -81.00 -54.00   0.50    0.17    --  -76.00 -82.00  66.45   54
 50  ω    -76.00 -50.00   0.50    0.17    --  -76.00 -82.00 129.89   52
 51  ω    -91.00 -62.00   0.50    0.17    --  -84.00 -75.00 -81.73   58
 52  ω    -87.00 -58.00   0.50    0.17    --  -84.00 -84.00-114.69   58
 53  ω    -86.00 -60.00   0.50    0.17    --  -84.00 -76.00  93.97   52
 54  ω   -157.00-127.00   0.50    0.17    --  -84.00 -76.00  93.97   60
 55  ω    -91.00 -65.00   0.50    0.17    --  -84.00 -66.00-171.36   52
 56  ω   -107.00 -60.00   0.50    0.17    --  -84.00 -76.00 -97.53   94
 57  ω    -88.00 -63.00   0.50    0.17    --  -84.00 -74.00-146.64   50
 58  ω    -93.00 -57.00   0.50    0.17    --  -84.00 -84.00  45.80   72
 59  ω    -92.00 -66.00   0.50    0.17    --  -88.00 -73.00  55.60   52
 60  ω    -96.00 -70.00   0.50    0.17    --  -88.00 -67.00  71.28   52
 61  ω   -101.00 -66.00   0.50    0.17    --  -88.00 -72.00 133.09   70
 62  ω   -156.00-106.00   0.50    0.17    --  -88.00 -72.00 133.09  100
 63  ω   -102.00 -65.00   0.50    0.17    --  -88.00 -77.00-176.18   74
 64  ω   -142.00-117.00   0.50    0.17    --  -88.00 -67.00  71.28   50
 65  ω    -92.00 -66.00   0.50    0.17    --  -88.00 -74.00   1.09   52
 66  ω   -159.00-120.00   0.50    0.17    --  -88.00 -74.00   1.09   78
 67  ω   -112.00 -67.00   0.50    0.17    --  -88.00 -73.00-108.95   90
 68  ω   -145.00-119.00   0.50    0.17    --  -88.00 -73.00-108.95   52
 69  ω    -91.00 -66.00   0.50    0.17    --  -88.00 -73.00-169.35   50
 70  ω   -161.00-117.00   0.50    0.17    --  -88.00 -73.00-169.35   88
 71  ω   -165.00-122.00   0.50    0.17    --  -92.00 -66.00  65.09   86
 72  ω    -97.00 -72.00   0.50    0.17    --  -92.00 -68.00 -17.82   50
 73  ω   -106.00 -74.00   0.50    0.17    --  -92.00 -66.00  65.09   64
 74  ω   -167.00 -72.00   0.50    0.17    --  -96.00 -78.00  22.55  190
 75  ω    -98.00 -73.00   0.50    0.17    --  -96.00 -75.00 165.47   50
 76  ω   -101.00 -73.00   0.50    0.17    --  -96.00 -77.00 130.80   56
 77  ω   -142.00-116.00   0.50    0.17    --  -96.00 -77.00 130.80   52
 78  ω   -168.00-102.00   0.50    0.17    --  -96.00 -75.00 165.47  132
 79  ω   -169.00 -71.00   0.50    0.17    --  -96.00 -79.00 -28.89  196
 80  ω    -88.00 -52.00   0.50    0.17    -- -100.00  61.00  30.00   72
 81  ω   -173.00 -75.00   0.50    0.17    -- -100.00 -79.00 -74.25  196
 82  ω   -100.00 -75.00   0.50    0.17    -- -100.00 -80.00  64.43   50
 83  ω   -171.00-139.00   0.50    0.17    -- -100.00 -80.00  64.43   64
 84  ω   -139.00 -78.00   0.50    0.17    -- -100.00 -72.00 -18.38  122
 85  ω   -138.00 -81.00   0.50    0.17    -- -100.00 -66.00  23.49  114
 86  ω   -131.00 -81.00   0.50    0.17    -- -100.00 -64.00  85.80  100
 87  ω   -172.00 -77.00   0.50    0.17    -- -100.00 -79.00-142.34  190
 88  ω   -104.00 -79.00   0.50    0.17    -- -100.00 -71.00 -53.32   50
 89  ω   -169.00-124.00   0.50    0.17    -- -100.00 -71.00 -53.32   90
 90  ω   -110.00 -80.00   0.50    0.17    -- -100.00 -68.00 153.28   60
 91  ω   -173.00-119.00   0.50    0.17    -- -100.00 -68.00 153.28  108
 92  ω   -169.00 -76.00   0.50    0.17    -- -100.00 -79.00-121.79  186
 93  ω     42.00 108.00   0.50    0.17    --  107.75 -94.00 -30.00  132
 94  ω     67.00 109.00   0.50    0.17    --  107.75 -94.00 150.00   84
 95  ω     92.00 118.00   0.50    0.17    --  107.75 -61.00-180.00   52
 96  ω     36.00  79.00   0.50    0.17    --  107.75 -61.00-180.00   86
 97  ω     38.00  64.00   0.50    0.17    --  107.75 -94.00 150.00   52
 98  ω     57.00  94.00   0.50    0.17    --  107.75 -94.00 120.00   74
 99  ω     76.00 101.00   0.50    0.17    --  107.75 -94.00-180.00   50
100  ω     36.00  68.00   0.50    0.17    --  107.75 -94.00-180.00   64
101  ω     53.00 107.00   0.50    0.17    --  107.75 -94.00  30.00  108
102  ω     38.00 109.00   0.50    0.17    --  107.75 -94.00 -90.00  142
103  ω     48.00 112.00   0.50    0.17    --  107.75-110.00 103.00  128
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0666056000
_diffrn_orient_matrix_UB_12      0.0443203000
_diffrn_orient_matrix_UB_13      0.0191397000
_diffrn_orient_matrix_UB_21      -0.0369440000
_diffrn_orient_matrix_UB_22      0.0680969000
_diffrn_orient_matrix_UB_23      0.0177357000
_diffrn_orient_matrix_UB_31      0.0164982000
_diffrn_orient_matrix_UB_32      -0.0262135000
_diffrn_orient_matrix_UB_33      0.0782413000
_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'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_reflns_Friedel_coverage         0.912
_reflns_Friedel_fraction_full    0.978
_reflns_Friedel_fraction_max     0.978
_reflns_number_gt                10439
_reflns_number_total             12326
_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 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.122a (Rigaku OD, 2021)'
_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         0.574
_refine_diff_density_min         -0.769
_refine_diff_density_rms         0.088
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_coef       0.00035(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     637
_refine_ls_number_reflns         12326
_refine_ls_number_restraints     575
_refine_ls_R_factor_all          0.0743
_refine_ls_R_factor_gt           0.0640
_refine_ls_restrained_S_all      1.105
_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)+(0.1115P)²+8.4340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1851
_refine_ls_wR_factor_ref         0.1940
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.93(3)
 0.07(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H5C,H5D,H5E} of N5, {H3C,H3D,H3E} of N3, {H6A,H6B,H6C} of
  N6, {H4A,H4B,H4C} of N4, {H1A,H1B,H1C} of N1, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, {H2D,H2E,H2F} of N2
3. Restrained distances
 C5-C41 = C5-C43
 1.49 with sigma of 0.02
 C41-C21
 1.58 with sigma of 0.02
 C41-C45
 1.53 with sigma of 0.02
 C43-C23
 1.54 with sigma of 0.02
 C45-C47
 1.56 with sigma of 0.02
 C21-C11 = C21-N5
 1.48 with sigma of 0.02
 C23-C47
 1.6 with sigma of 0.02
 C19-C37
 1.5 with sigma of 0.02
 C5-C45 = C5-C23
 2.49 with sigma of 0.04
 C41-N5
 2.48 with sigma of 0.04
 C5-C21 = C45-C23
 2.53 with sigma of 0.04
 C41-C11 = C41-C47
 2.54 with sigma of 0.04
 C43-C47
 2.59 with sigma of 0.04
4. Rigid bond restraints
 C21, C41, C5, C43, C23, C47, C45
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 C17, C9, C39, C19, C37
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
5. Uiso/Uaniso restraints and constraints
C21 \\sim C41 \\sim C5 \\sim C43 \\sim C23 \\sim C47 \\sim C45: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01 within 2A
C17 \\sim C9 \\sim C39 \\sim C19 \\sim C37: within 2A with sigma of 0.005 and
sigma for terminal atoms of 0.01 within 2A
Uanis(C32) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C26)
\\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
6. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
7.a Ternary CH refined with riding coordinates:
 C1(H1), C4(H4), C6(H6), C10(H10), C24(H24), C32(H32), C36(H36), C46(H46),
 C33(H33), C17(H17), C41(H41), C21(H21)
7.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C12(H12A,H12B), C14(H14A,H14B), C16(H16A,H16B), C18(H18A,H18B),
 C20(H20A,H20B), C22(H22A,H22B), C26(H26A,H26B), C28(H28A,H28B), C30(H30A,H30B),
  C34(H34A,H34B), C40(H40A,H40B), C42(H42A,H42B), C44(H44A,H44B), C48(H48A,
 H48B), C3(H3A,H3B), C25(H25A,H25B), C13(H13A,H13B), C7(H7A,H7B), C31(H31A,
 H31B), C35(H35A,H35B), C9(H9A,H9B), C37(H37A,H37B), C19(H19A,H19B), C39(H39A,
 H39B), C5(H5A,H5B), C43(H43A,H43B), C45(H45A,H45B), C23(H23A,H23B), C47(H47A,
 H47B)
7.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N4(H4A,H4B,H4C), N6(H6A,H6B,H6C), N3(H3C,H3D,H3E), C38(H38A,
 H38B,H38C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C15(H15A,H15B,H15C),
 N2(H2D,H2E,H2F), C2(H2A,H2B,H2C), C11(H11A,H11B,H11C), N5(H5C,H5D,H5E)
;
_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 0.500000 0.52916(10) 0.500000 0.0512(4) Uani 1 2 d S T P . .
Cu4 Cu 0.41463(8) 0.78841(8) 0.99184(8) 0.0675(4) Uani 1 1 d . . . . .
Cu2 Cu 0.41420(6) 0.71383(7) 0.49093(7) 0.0558(4) Uani 1 1 d . . . . .
Cu3 Cu 0.500000 0.97778(10) 1.000000 0.0542(5) Uani 1 2 d S T P . .
Cl1 Cl 0.39461(11) 0.94110(13) 0.99602(12) 0.0577(5) Uani 1 1 d . . . . .
Cl4 Cl 0.52828(12) 0.49052(16) 0.61566(13) 0.0688(6) Uani 1 1 d . . . . .
Cl6 Cl 0.48287(13) 0.71070(17) 0.41808(13) 0.0701(7) Uani 1 1 d . . . . .
Cl8 Cl 0.39390(10) 0.56245(13) 0.49454(11) 0.0555(5) Uani 1 1 d . . . . .
Cl10 Cl 0.22066(13) 0.48911(19) 0.37020(14) 0.0801(8) Uani 1 1 d . . . . .
Cl12 Cl 0.47359(12) 1.01733(15) 0.88476(13) 0.0671(6) Uani 1 1 d . . . . .
Cl3 Cl 0.32216(13) 0.73057(16) 0.39534(14) 0.0739(7) Uani 1 1 d . . . . .
Cl7 Cl 0.35987(15) 0.75723(17) 1.07118(17) 0.0834(8) Uani 1 1 d . . . . .
Cl2 Cl 0.48285(14) 0.79601(17) 0.91799(14) 0.0736(7) Uani 1 1 d . . . . .
Cl9 Cl 0.35456(14) 0.74055(14) 0.56707(14) 0.0693(6) Uani 1 1 d . . . . .
Cl5 Cl 0.28826(11) 0.50189(15) 0.62228(13) 0.0649(6) Uani 1 1 d . . . . .
Cl11 Cl 0.32105(16) 0.77224(18) 0.89881(18) 0.0926(9) Uani 1 1 d . . . . .
N1 N 0.1720(4) 0.4300(5) 0.6725(4) 0.0616(18) Uani 1 1 d . . . . .
H1A H 0.136680 0.461694 0.667218 0.074 Uiso 1 1 calc R U . . .
H1B H 0.157327 0.388435 0.646024 0.074 Uiso 1 1 calc R U . . .
H1C H 0.204551 0.452362 0.657171 0.074 Uiso 1 1 calc R U . . .
C1 C 0.4412(5) 0.6251(6) 0.7420(5) 0.064(2) Uani 1 1 d . . . . .
H1 H 0.398939 0.634170 0.755489 0.077 Uiso 1 1 calc R U . . .
N4 N 0.2314(4) 0.6142(5) 0.4869(5) 0.069(2) Uani 1 1 d . . . . .
H4A H 0.233936 0.583906 0.450618 0.083 Uiso 1 1 calc R U . . .
H4B H 0.244464 0.588825 0.529046 0.083 Uiso 1 1 calc R U . . .
H4C H 0.259230 0.653834 0.489523 0.083 Uiso 1 1 calc R U . . .
N6 N 0.4215(4) 0.5966(5) 0.6655(4) 0.0557(16) Uani 1 1 d . . . . .
H6A H 0.397172 0.631831 0.635489 0.067 Uiso 1 1 calc R U . . .
H6B H 0.396130 0.554839 0.662087 0.067 Uiso 1 1 calc R U . . .
H6C H 0.459559 0.585970 0.653204 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4825(5) 0.5648(6) 0.7916(5) 0.0653(19) Uani 1 1 d . . . . .
H4 H 0.526090 0.559027 0.780081 0.078 Uiso 1 1 calc R U . . .
C6 C 0.7227(6) 0.5102(8) 0.7981(6) 0.085(2) Uani 1 1 d . . . . .
H6 H 0.759543 0.493398 0.778451 0.103 Uiso 1 1 calc R U . . .
C8 C 0.4946(9) 0.9128(11) 0.6350(7) 0.122(4) Uani 1 1 d . U . . .
H8A H 0.460486 0.874739 0.636124 0.147 Uiso 1 1 calc R U . . .
H8B H 0.529070 0.889515 0.616147 0.147 Uiso 1 1 calc R U . . .
C10 C 0.2003(5) 0.4095(6) 0.7491(5) 0.068(2) Uani 1 1 d . . . . .
H10 H 0.240063 0.376689 0.752529 0.082 Uiso 1 1 calc R U . . .
N3 N 0.6705(4) 0.5768(5) 0.6829(4) 0.0655(19) Uani 1 1 d . . . . .
H3C H 0.665687 0.622005 0.661356 0.079 Uiso 1 1 calc R U . . .
H3D H 0.629661 0.553533 0.671304 0.079 Uiso 1 1 calc R U . . .
H3E H 0.700203 0.549027 0.667699 0.079 Uiso 1 1 calc R U . . .
C12 C 0.4585(9) 0.9803(14) 0.5833(8) 0.140(5) Uani 1 1 d . U . . .
H12A H 0.440622 0.962487 0.533342 0.168 Uiso 1 1 calc R U . . .
H12B H 0.420300 0.999675 0.598587 0.168 Uiso 1 1 calc R U . . .
C14 C 0.4478(6) 0.4887(6) 0.7821(6) 0.080(3) Uani 1 1 d . . . . .
H14A H 0.403553 0.492960 0.791482 0.096 Uiso 1 1 calc R U . . .
H14B H 0.439588 0.471668 0.732137 0.096 Uiso 1 1 calc R U . . .
C16 C 0.6686(6) 0.4536(8) 0.7795(7) 0.092(3) Uani 1 1 d . . . . .
H16A H 0.654922 0.444881 0.727172 0.111 Uiso 1 1 calc R U . . .
H16B H 0.628717 0.472516 0.791989 0.111 Uiso 1 1 calc R U . . .
C18 C 0.7744(9) 0.4460(10) 0.9188(8) 0.122(4) Uani 1 1 d . . . . .
H18A H 0.813443 0.425406 0.905664 0.146 Uiso 1 1 calc R U . . .
H18B H 0.788795 0.454093 0.971231 0.146 Uiso 1 1 calc R U . . .
C20 C 0.4918(8) 0.4319(7) 0.8335(6) 0.097(3) Uani 1 1 d . . . . .
H20A H 0.467130 0.384382 0.829558 0.117 Uiso 1 1 calc R U . . .
H20B H 0.533795 0.423008 0.820439 0.117 Uiso 1 1 calc R U . . .
C22 C 0.7186(8) 0.3923(10) 0.8999(8) 0.113(4) Uani 1 1 d . . . . .
H22A H 0.681769 0.410141 0.918252 0.136 Uiso 1 1 calc R U . . .
H22B H 0.734791 0.344320 0.923307 0.136 Uiso 1 1 calc R U . . .
C24 C 0.6970(7) 0.5865(8) 0.7636(6) 0.089(3) Uani 1 1 d . . . . .
H24 H 0.659745 0.604787 0.782136 0.106 Uiso 1 1 calc R U . . .
C26 C 0.5094(10) 1.0404(14) 0.5876(9) 0.139(5) Uani 1 1 d . U . . .
H26A H 0.488338 1.081704 0.555326 0.167 Uiso 1 1 calc R U . . .
H26B H 0.547647 1.021024 0.572247 0.167 Uiso 1 1 calc R U . . .
C28 C 0.7540(9) 0.5208(10) 0.8804(7) 0.117(4) Uani 1 1 d . . . . .
H28A H 0.794319 0.553087 0.889663 0.140 Uiso 1 1 calc R U . . .
H28B H 0.720711 0.545721 0.899921 0.140 Uiso 1 1 calc R U . . .
C30 C 0.5734(8) 1.0050(9) 0.7139(8) 0.114(4) Uani 1 1 d . U . . .
H30A H 0.612296 0.988738 0.698024 0.137 Uiso 1 1 calc R U . . .
H30B H 0.591165 1.023522 0.763695 0.137 Uiso 1 1 calc R U . . .
C32 C 0.5285(7) 0.9426(8) 0.7119(7) 0.093(3) Uani 1 1 d . U . . .
H32 H 0.491095 0.961600 0.729679 0.111 Uiso 1 1 calc R U . . .
C34 C 0.2634(10) 0.4568(11) 0.8715(7) 0.137(6) Uani 1 1 d . . . . .
H34A H 0.297653 0.417942 0.873372 0.164 Uiso 1 1 calc R U . . .
H34B H 0.230352 0.436979 0.894289 0.164 Uiso 1 1 calc R U . . .
C36 C 0.5601(6) 0.8795(7) 0.7600(6) 0.080(2) Uani 1 1 d . . . . .
H36 H 0.523255 0.842413 0.755370 0.096 Uiso 1 1 calc R U . . .
C38 C 0.1387(8) 0.6670(10) 0.3953(8) 0.119(4) Uani 1 1 d . . . . .
H38A H 0.155501 0.717336 0.392807 0.178 Uiso 1 1 calc R U . . .
H38B H 0.089191 0.666824 0.377224 0.178 Uiso 1 1 calc R U . . .
H38C H 0.156988 0.633757 0.365973 0.178 Uiso 1 1 calc R U . . .
C40 C 0.2983(12) 0.5258(15) 0.9128(9) 0.173(8) Uani 1 1 d . . . . .
H40A H 0.324905 0.511810 0.962096 0.207 Uiso 1 1 calc R U . . .
H40B H 0.329371 0.547831 0.888546 0.207 Uiso 1 1 calc R U . . .
C42 C 0.5414(7) 0.5340(8) 0.9198(6) 0.097(3) Uani 1 1 d . . . . .
H42A H 0.586288 0.530605 0.911853 0.116 Uiso 1 1 calc R U . . .
H42B H 0.548200 0.550883 0.969637 0.116 Uiso 1 1 calc R U . . .
C44 C 0.5095(8) 0.4605(8) 0.9101(7) 0.102(4) Uani 1 1 d . . . . .
H44A H 0.467689 0.462769 0.924737 0.122 Uiso 1 1 calc R U . . .
H44B H 0.540553 0.424825 0.942184 0.122 Uiso 1 1 calc R U . . .
C46 C 0.2269(7) 0.4765(7) 0.7928(6) 0.089(3) Uani 1 1 d . . . . .
H46 H 0.260741 0.500371 0.772415 0.107 Uiso 1 1 calc R U . . .
C48 C 0.1747(9) 0.5349(10) 0.7953(8) 0.129(5) Uani 1 1 d . . . . .
H48A H 0.142070 0.513243 0.817706 0.154 Uiso 1 1 calc R U . . .
H48B H 0.149413 0.549484 0.745722 0.154 Uiso 1 1 calc R U . . .
C3 C 0.4994(6) 0.5890(7) 0.8696(5) 0.075(2) Uani 1 1 d . . . . .
H3A H 0.523861 0.636798 0.875580 0.090 Uiso 1 1 calc R U . . .
H3B H 0.456830 0.596925 0.881723 0.090 Uiso 1 1 calc R U . . .
C25 C 0.5351(11) 1.0681(11) 0.6645(9) 0.141(6) Uani 1 1 d . U . . .
H25A H 0.496508 1.084813 0.680676 0.169 Uiso 1 1 calc R U . . .
H25B H 0.565767 1.110822 0.667237 0.169 Uiso 1 1 calc R U . . .
C13 C 0.2457(11) 0.5794(13) 0.9149(8) 0.151(7) Uani 1 1 d . . . . .
H13A H 0.266609 0.622921 0.943880 0.181 Uiso 1 1 calc R U . . .
H13B H 0.213806 0.556418 0.937652 0.181 Uiso 1 1 calc R U . . .
C27 C 0.6177(6) 0.8378(7) 0.7476(6) 0.089(3) Uani 1 1 d . . . . .
H27A H 0.608066 0.827330 0.696399 0.133 Uiso 1 1 calc R U . . .
H27B H 0.623879 0.791005 0.774314 0.133 Uiso 1 1 calc R U . . .
H27C H 0.659071 0.867456 0.764138 0.133 Uiso 1 1 calc R U . . .
C7 C 0.2067(13) 0.6045(10) 0.8375(9) 0.186(9) Uani 1 1 d . . . . .
H7A H 0.171166 0.640732 0.838553 0.223 Uiso 1 1 calc R U . . .
H7B H 0.238142 0.628180 0.814624 0.223 Uiso 1 1 calc R U . . .
C29 C 0.7537(9) 0.6461(9) 0.7771(7) 0.126(5) Uani 1 1 d . . . . .
H29A H 0.768260 0.659727 0.827920 0.190 Uiso 1 1 calc R U . . .
H29B H 0.736282 0.690143 0.748083 0.190 Uiso 1 1 calc R U . . .
H29C H 0.792208 0.626080 0.763743 0.190 Uiso 1 1 calc R U . . .
C15 C 0.4771(7) 0.6956(6) 0.7458(6) 0.090(3) Uani 1 1 d . . . . .
H15A H 0.523660 0.686194 0.745862 0.135 Uiso 1 1 calc R U . . .
H15B H 0.477452 0.721743 0.789904 0.135 Uiso 1 1 calc R U . . .
H15C H 0.454081 0.726199 0.704283 0.135 Uiso 1 1 calc R U . . .
N2 N 0.5805(4) 0.9046(5) 0.8362(4) 0.068(2) Uani 1 1 d . . . . .
H2D H 0.622607 0.924866 0.847721 0.102 Uiso 1 1 calc R U . . .
H2E H 0.580738 0.865150 0.865244 0.102 Uiso 1 1 calc R U . . .
H2F H 0.550549 0.939099 0.842094 0.102 Uiso 1 1 calc R U . . .
C31 C 0.6907(8) 0.3804(9) 0.8181(8) 0.110(4) Uani 1 1 d . . . . .
H31A H 0.725991 0.357469 0.800323 0.132 Uiso 1 1 calc R U . . .
H31B H 0.651593 0.346183 0.807584 0.132 Uiso 1 1 calc R U . . .
C2 C 0.1482(6) 0.3624(8) 0.7699(6) 0.094(3) Uani 1 1 d . . . . .
H2A H 0.105173 0.389244 0.758654 0.142 Uiso 1 1 calc R U . . .
H2B H 0.164196 0.351840 0.821379 0.142 Uiso 1 1 calc R U . . .
H2C H 0.141618 0.315702 0.743091 0.142 Uiso 1 1 calc R U . . .
C33 C 0.1613(5) 0.6402(6) 0.4734(6) 0.079(2) Uani 1 1 d . . . . .
H33 H 0.132788 0.596514 0.477028 0.095 Uiso 1 1 calc R U . . .
C17 C 0.1558(11) 0.6959(11) 0.5281(9) 0.141(4) Uani 1 1 d . U . . .
H17 H 0.186771 0.737783 0.525870 0.170 Uiso 1 1 calc R U . . .
C35 C 0.1792(10) 0.6658(9) 0.6015(8) 0.126(5) Uani 1 1 d . . . . .
H35A H 0.224275 0.642996 0.609441 0.151 Uiso 1 1 calc R U . . .
H35B H 0.147645 0.626359 0.606442 0.151 Uiso 1 1 calc R U . . .
C9 C 0.0899(11) 0.7271(12) 0.5176(10) 0.161(4) Uani 1 1 d . U . . .
H9A H 0.058557 0.687446 0.522390 0.193 Uiso 1 1 calc R U . . .
H9B H 0.073123 0.747195 0.468359 0.193 Uiso 1 1 calc R U . . .
C37 C 0.1839(11) 0.7260(12) 0.6607(11) 0.179(5) Uani 1 1 d D U . . .
H37A H 0.199099 0.703338 0.708967 0.214 Uiso 1 1 calc R U . . .
H37B H 0.216336 0.765299 0.657903 0.214 Uiso 1 1 calc R U . . .
C19 C 0.1174(11) 0.7560(13) 0.6470(11) 0.181(5) Uani 1 1 d D U . . .
H19A H 0.118218 0.795022 0.682768 0.218 Uiso 1 1 calc R U . . .
H19B H 0.086514 0.716340 0.652966 0.218 Uiso 1 1 calc R U . . .
C39 C 0.0898(12) 0.7891(13) 0.5713(11) 0.179(5) Uani 1 1 d . U . . .
H39A H 0.043250 0.807899 0.563612 0.215 Uiso 1 1 calc R U . . .
H39B H 0.118663 0.830767 0.565204 0.215 Uiso 1 1 calc R U . . .
C5 C 0.4378(11) 0.2824(17) 0.5382(12) 0.206(5) Uani 1 1 d D U . . .
H5A H 0.432181 0.254552 0.493217 0.247 Uiso 1 1 calc R U . . .
H5B H 0.457606 0.331358 0.533371 0.247 Uiso 1 1 calc R U . . .
C41 C 0.3707(11) 0.2929(15) 0.5499(11) 0.197(5) Uani 1 1 d D U . . .
H41 H 0.344069 0.245970 0.544809 0.237 Uiso 1 1 calc R U . . .
C21 C 0.3369(9) 0.3520(14) 0.4913(10) 0.170(5) Uani 1 1 d D U . . .
H21 H 0.368029 0.394636 0.492593 0.204 Uiso 1 1 calc R U . . .
C43 C 0.4822(13) 0.2431(17) 0.5965(13) 0.215(5) Uani 1 1 d D U . . .
H43A H 0.526181 0.234812 0.587270 0.258 Uiso 1 1 calc R U . . .
H43B H 0.462582 0.194181 0.601754 0.258 Uiso 1 1 calc R U . . .
C11 C 0.3206(10) 0.3112(14) 0.4200(10) 0.165(7) Uani 1 1 d D . . . .
H11A H 0.358049 0.317152 0.399590 0.247 Uiso 1 1 calc R U . . .
H11B H 0.279137 0.331659 0.386974 0.247 Uiso 1 1 calc R U . . .
H11C H 0.313953 0.258378 0.427704 0.247 Uiso 1 1 calc R U . . .
C45 C 0.3795(12) 0.3295(17) 0.6186(11) 0.205(5) Uani 1 1 d D U . . .
H45A H 0.334342 0.336301 0.625327 0.246 Uiso 1 1 calc R U . . .
H45B H 0.398619 0.379452 0.616452 0.246 Uiso 1 1 calc R U . . .
C23 C 0.4932(12) 0.2899(18) 0.6673(13) 0.218(5) Uani 1 1 d D U . . .
H23A H 0.529386 0.267726 0.707085 0.262 Uiso 1 1 calc R U . . .
H23B H 0.506138 0.341434 0.659968 0.262 Uiso 1 1 calc R U . . .
C47 C 0.4252(12) 0.2889(17) 0.6849(12) 0.216(5) Uani 1 1 d D U . . .
H47A H 0.409395 0.237694 0.688452 0.259 Uiso 1 1 calc R U . . .
H47B H 0.428224 0.316012 0.729716 0.259 Uiso 1 1 calc R U . . .
N5 N 0.2701(5) 0.3781(6) 0.5000(5) 0.085(2) Uani 1 1 d D . . . .
H5C H 0.246285 0.402746 0.459826 0.102 Uiso 1 1 calc R U . . .
H5D H 0.278216 0.408975 0.538458 0.102 Uiso 1 1 calc R U . . .
H5E H 0.245891 0.338296 0.506996 0.102 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 Cl4 2.271(2) . ?
Cu1 Cl4 2.271(2) 2_656 ?
Cu1 Cl8 2.250(2) . ?
Cu1 Cl8 2.250(2) 2_656 ?
Cu4 Cl1 2.791(3) . ?
Cu4 Cl7 2.249(3) . ?
Cu4 Cl2 2.325(3) 2_657 ?
Cu4 Cl2 2.306(3) . ?
Cu4 Cl11 2.247(3) . ?
Cu2 Cl6 2.335(3) 2_656 ?
Cu2 Cl6 2.294(3) . ?
Cu2 Cl8 2.768(3) . ?
Cu2 Cl3 2.257(3) . ?
Cu2 Cl9 2.252(3) . ?
Cu3 Cl1 2.260(2) . ?
Cu3 Cl1 2.260(2) 2_657 ?
Cu3 Cl12 2.270(2) 2_657 ?
Cu3 Cl12 2.270(2) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 H1C 0.9100 . ?
N1 C10 1.483(12) . ?
C1 H1 1.0000 . ?
C1 N6 1.519(11) . ?
C1 C4 1.537(14) . ?
C1 C15 1.464(15) . ?
N4 H4A 0.9100 . ?
N4 H4B 0.9100 . ?
N4 H4C 0.9100 . ?
N4 C33 1.474(12) . ?
N6 H6A 0.9100 . ?
N6 H6B 0.9100 . ?
N6 H6C 0.9100 . ?
C4 H4 1.0000 . ?
C4 C14 1.535(14) . ?
C4 C3 1.523(14) . ?
C6 H6 1.0000 . ?
C6 C16 1.479(18) . ?
C6 C24 1.556(18) . ?
C6 C28 1.556(17) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C12 1.62(3) . ?
C8 C32 1.554(18) . ?
C10 H10 1.0000 . ?
C10 C46 1.489(16) . ?
C10 C2 1.523(14) . ?
N3 H3C 0.9100 . ?
N3 H3D 0.9100 . ?
N3 H3E 0.9100 . ?
N3 C24 1.519(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C26 1.50(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C20 1.531(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C31 1.521(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C22 1.47(2) . ?
C18 C28 1.54(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C44 1.523(18) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C31 1.54(2) . ?
C24 H24 1.0000 . ?
C24 C29 1.557(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C25 1.52(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C32 1.454(19) . ?
C30 C25 1.55(2) . ?
C32 H32 1.0000 . ?
C32 C36 1.497(19) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C40 1.54(3) . ?
C34 C46 1.540(16) . ?
C36 H36 1.0000 . ?
C36 C27 1.490(17) . ?
C36 N2 1.494(13) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 C33 1.536(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C13 1.47(3) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C44 1.47(2) . ?
C42 C3 1.482(16) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C46 H46 1.0000 . ?
C46 C48 1.52(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C7 1.54(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C7 1.56(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
N2 H2D 0.9100 . ?
N2 H2E 0.9100 . ?
N2 H2F 0.9100 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C33 H33 1.0000 . ?
C33 C17 1.50(2) . ?
C17 H17 1.0000 . ?
C17 C35 1.48(2) . ?
C17 C9 1.43(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C37 1.57(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C39 1.54(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C19 1.428(19) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C39 1.54(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C41 1.49(2) . ?
C5 C43 1.42(2) . ?
C41 H41 1.0000 . ?
C41 C21 1.57(2) . ?
C41 C45 1.46(2) . ?
C21 H21 1.0000 . ?
C21 C11 1.523(19) . ?
C21 N5 1.518(16) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C23 1.58(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C47 1.54(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C47 1.54(2) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
N5 H5C 0.9100 . ?
N5 H5D 0.9100 . ?
N5 H5E 0.9100 . ?

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
Cl4 Cu1 Cl4 144.23(17) . 2_656 ?
Cl8 Cu1 Cl4 94.39(8) . 2_656 ?
Cl8 Cu1 Cl4 95.02(8) . . ?
Cl8 Cu1 Cl4 94.38(8) 2_656 . ?
Cl8 Cu1 Cl4 95.02(8) 2_656 2_656 ?
Cl8 Cu1 Cl8 149.03(15) . 2_656 ?
Cl7 Cu4 Cl1 96.71(11) . . ?
Cl7 Cu4 Cl2 91.49(11) . 2_657 ?
Cl7 Cu4 Cl2 167.41(14) . . ?
Cl2 Cu4 Cl1 91.70(10) 2_657 . ?
Cl2 Cu4 Cl1 94.80(10) . . ?
Cl2 Cu4 Cl2 83.09(11) . 2_657 ?
Cl11 Cu4 Cl1 92.98(11) . . ?
Cl11 Cu4 Cl7 92.02(13) . . ?
Cl11 Cu4 Cl2 173.78(15) . 2_657 ?
Cl11 Cu4 Cl2 92.43(13) . . ?
Cl6 Cu2 Cl6 83.01(10) . 2_656 ?
Cl6 Cu2 Cl8 93.89(10) 2_656 . ?
Cl6 Cu2 Cl8 96.81(10) . . ?
Cl3 Cu2 Cl6 90.92(10) . . ?
Cl3 Cu2 Cl6 171.15(12) . 2_656 ?
Cl3 Cu2 Cl8 93.21(10) . . ?
Cl9 Cu2 Cl6 93.31(10) . 2_656 ?
Cl9 Cu2 Cl6 168.39(12) . . ?
Cl9 Cu2 Cl8 94.42(9) . . ?
Cl9 Cu2 Cl3 91.40(11) . . ?
Cl1 Cu3 Cl1 145.94(15) . 2_657 ?
Cl1 Cu3 Cl12 94.06(8) 2_657 . ?
Cl1 Cu3 Cl12 96.51(8) 2_657 2_657 ?
Cl1 Cu3 Cl12 96.51(8) . . ?
Cl1 Cu3 Cl12 94.06(8) . 2_657 ?
Cl12 Cu3 Cl12 143.35(17) . 2_657 ?
Cu3 Cl1 Cu4 98.03(9) . . ?
Cu2 Cl6 Cu2 96.92(10) . 2_656 ?
Cu1 Cl8 Cu2 96.38(9) . . ?
Cu4 Cl2 Cu4 96.50(11) . 2_657 ?
H1A N1 H1B 109.5 . . ?
H1A N1 H1C 109.5 . . ?
H1B N1 H1C 109.5 . . ?
C10 N1 H1A 109.5 . . ?
C10 N1 H1B 109.5 . . ?
C10 N1 H1C 109.5 . . ?
N6 C1 H1 108.4 . . ?
N6 C1 C4 108.4(8) . . ?
C4 C1 H1 108.4 . . ?
C15 C1 H1 108.4 . . ?
C15 C1 N6 109.1(8) . . ?
C15 C1 C4 113.9(9) . . ?
H4A N4 H4B 109.5 . . ?
H4A N4 H4C 109.5 . . ?
H4B N4 H4C 109.5 . . ?
C33 N4 H4A 109.5 . . ?
C33 N4 H4B 109.5 . . ?
C33 N4 H4C 109.5 . . ?
C1 N6 H6A 109.5 . . ?
C1 N6 H6B 109.5 . . ?
C1 N6 H6C 109.5 . . ?
H6A N6 H6B 109.5 . . ?
H6A N6 H6C 109.5 . . ?
H6B N6 H6C 109.5 . . ?
C1 C4 H4 107.5 . . ?
C14 C4 C1 113.9(8) . . ?
C14 C4 H4 107.5 . . ?
C3 C4 C1 110.3(8) . . ?
C3 C4 H4 107.5 . . ?
C3 C4 C14 109.7(9) . . ?
C16 C6 H6 107.7 . . ?
C16 C6 C24 111.7(10) . . ?
C16 C6 C28 113.0(11) . . ?
C24 C6 H6 107.7 . . ?
C24 C6 C28 108.8(11) . . ?
C28 C6 H6 107.7 . . ?
H8A C8 H8B 108.2 . . ?
C12 C8 H8A 109.8 . . ?
C12 C8 H8B 109.8 . . ?
C32 C8 H8A 109.8 . . ?
C32 C8 H8B 109.8 . . ?
C32 C8 C12 109.6(15) . . ?
N1 C10 H10 106.6 . . ?
N1 C10 C46 110.2(9) . . ?
N1 C10 C2 108.1(8) . . ?
C46 C10 H10 106.6 . . ?
C46 C10 C2 118.1(10) . . ?
C2 C10 H10 106.6 . . ?
H3C N3 H3D 109.5 . . ?
H3C N3 H3E 109.5 . . ?
H3D N3 H3E 109.5 . . ?
C24 N3 H3C 109.5 . . ?
C24 N3 H3D 109.5 . . ?
C24 N3 H3E 109.5 . . ?
C8 C12 H12A 109.9 . . ?
C8 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?
C26 C12 C8 109.0(15) . . ?
C26 C12 H12A 109.9 . . ?
C26 C12 H12B 109.9 . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C20 C14 C4 110.7(9) . . ?
C20 C14 H14A 109.5 . . ?
C20 C14 H14B 109.5 . . ?
C6 C16 H16A 109.1 . . ?
C6 C16 H16B 109.1 . . ?
C6 C16 C31 112.6(11) . . ?
H16A C16 H16B 107.8 . . ?
C31 C16 H16A 109.1 . . ?
C31 C16 H16B 109.1 . . ?
H18A C18 H18B 107.9 . . ?
C22 C18 H18A 109.2 . . ?
C22 C18 H18B 109.2 . . ?
C22 C18 C28 111.9(13) . . ?
C28 C18 H18A 109.2 . . ?
C28 C18 H18B 109.2 . . ?
C14 C20 H20A 109.7 . . ?
C14 C20 H20B 109.7 . . ?
H20A C20 H20B 108.2 . . ?
C44 C20 C14 109.9(11) . . ?
C44 C20 H20A 109.7 . . ?
C44 C20 H20B 109.7 . . ?
C18 C22 H22A 109.2 . . ?
C18 C22 H22B 109.2 . . ?
C18 C22 C31 112.1(13) . . ?
H22A C22 H22B 107.9 . . ?
C31 C22 H22A 109.2 . . ?
C31 C22 H22B 109.2 . . ?
C6 C24 H24 109.6 . . ?
C6 C24 C29 113.3(11) . . ?
N3 C24 C6 108.6(10) . . ?
N3 C24 H24 109.6 . . ?
N3 C24 C29 106.0(10) . . ?
C29 C24 H24 109.6 . . ?
C12 C26 H26A 109.9 . . ?
C12 C26 H26B 109.9 . . ?
C12 C26 C25 109.0(16) . . ?
H26A C26 H26B 108.3 . . ?
C25 C26 H26A 109.9 . . ?
C25 C26 H26B 109.9 . . ?
C6 C28 H28A 109.3 . . ?
C6 C28 H28B 109.3 . . ?
C18 C28 C6 111.4(13) . . ?
C18 C28 H28A 109.3 . . ?
C18 C28 H28B 109.3 . . ?
H28A C28 H28B 108.0 . . ?
H30A C30 H30B 108.1 . . ?
C32 C30 H30A 109.6 . . ?
C32 C30 H30B 109.6 . . ?
C32 C30 C25 110.3(13) . . ?
C25 C30 H30A 109.6 . . ?
C25 C30 H30B 109.6 . . ?
C8 C32 H32 106.3 . . ?
C30 C32 C8 113.3(14) . . ?
C30 C32 H32 106.3 . . ?
C30 C32 C36 114.5(11) . . ?
C36 C32 C8 109.4(13) . . ?
C36 C32 H32 106.3 . . ?
H34A C34 H34B 108.1 . . ?
C40 C34 H34A 109.5 . . ?
C40 C34 H34B 109.5 . . ?
C46 C34 H34A 109.5 . . ?
C46 C34 H34B 109.5 . . ?
C46 C34 C40 110.6(15) . . ?
C32 C36 H36 105.9 . . ?
C27 C36 C32 120.3(11) . . ?
C27 C36 H36 105.9 . . ?
C27 C36 N2 108.3(9) . . ?
N2 C36 C32 109.7(10) . . ?
N2 C36 H36 105.9 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
C34 C40 H40A 110.1 . . ?
C34 C40 H40B 110.1 . . ?
H40A C40 H40B 108.4 . . ?
C13 C40 C34 108.2(17) . . ?
C13 C40 H40A 110.1 . . ?
C13 C40 H40B 110.1 . . ?
H42A C42 H42B 108.0 . . ?
C44 C42 H42A 109.3 . . ?
C44 C42 H42B 109.3 . . ?
C44 C42 C3 111.5(11) . . ?
C3 C42 H42A 109.3 . . ?
C3 C42 H42B 109.3 . . ?
C20 C44 H44A 108.9 . . ?
C20 C44 H44B 108.9 . . ?
C42 C44 C20 113.5(12) . . ?
C42 C44 H44A 108.9 . . ?
C42 C44 H44B 108.9 . . ?
H44A C44 H44B 107.7 . . ?
C10 C46 C34 111.9(11) . . ?
C10 C46 H46 107.7 . . ?
C10 C46 C48 115.8(11) . . ?
C34 C46 H46 107.7 . . ?
C48 C46 C34 105.7(12) . . ?
C48 C46 H46 107.7 . . ?
C46 C48 H48A 109.1 . . ?
C46 C48 H48B 109.1 . . ?
C46 C48 C7 112.7(15) . . ?
H48A C48 H48B 107.8 . . ?
C7 C48 H48A 109.1 . . ?
C7 C48 H48B 109.1 . . ?
C4 C3 H3A 109.0 . . ?
C4 C3 H3B 109.0 . . ?
C42 C3 C4 112.8(10) . . ?
C42 C3 H3A 109.0 . . ?
C42 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
C26 C25 C30 109.7(17) . . ?
C26 C25 H25A 109.7 . . ?
C26 C25 H25B 109.7 . . ?
C30 C25 H25A 109.7 . . ?
C30 C25 H25B 109.7 . . ?
H25A C25 H25B 108.2 . . ?
C40 C13 H13A 109.7 . . ?
C40 C13 H13B 109.7 . . ?
C40 C13 C7 109.8(18) . . ?
H13A C13 H13B 108.2 . . ?
C7 C13 H13A 109.7 . . ?
C7 C13 H13B 109.7 . . ?
C36 C27 H27A 109.5 . . ?
C36 C27 H27B 109.5 . . ?
C36 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C48 C7 C13 107.5(15) . . ?
C48 C7 H7A 110.2 . . ?
C48 C7 H7B 110.2 . . ?
C13 C7 H7A 110.2 . . ?
C13 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C1 C15 H15A 109.5 . . ?
C1 C15 H15B 109.5 . . ?
C1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C36 N2 H2D 109.5 . . ?
C36 N2 H2E 109.5 . . ?
C36 N2 H2F 109.5 . . ?
H2D N2 H2E 109.5 . . ?
H2D N2 H2F 109.5 . . ?
H2E N2 H2F 109.5 . . ?
C16 C31 C22 111.0(13) . . ?
C16 C31 H31A 109.4 . . ?
C16 C31 H31B 109.4 . . ?
C22 C31 H31A 109.4 . . ?
C22 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C10 C2 H2A 109.5 . . ?
C10 C2 H2B 109.5 . . ?
C10 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N4 C33 C38 105.7(10) . . ?
N4 C33 H33 107.9 . . ?
N4 C33 C17 111.4(11) . . ?
C38 C33 H33 107.9 . . ?
C17 C33 C38 115.7(11) . . ?
C17 C33 H33 107.9 . . ?
C33 C17 H17 107.0 . . ?
C35 C17 C33 112.1(12) . . ?
C35 C17 H17 107.0 . . ?
C9 C17 C33 115.7(17) . . ?
C9 C17 H17 107.0 . . ?
C9 C17 C35 107.7(16) . . ?
C17 C35 H35A 108.9 . . ?
C17 C35 H35B 108.9 . . ?
C17 C35 C37 113.2(14) . . ?
H35A C35 H35B 107.8 . . ?
C37 C35 H35A 108.9 . . ?
C37 C35 H35B 108.9 . . ?
C17 C9 H9A 109.1 . . ?
C17 C9 H9B 109.1 . . ?
C17 C9 C39 112.6(19) . . ?
H9A C9 H9B 107.8 . . ?
C39 C9 H9A 109.1 . . ?
C39 C9 H9B 109.1 . . ?
C35 C37 H37A 110.5 . . ?
C35 C37 H37B 110.5 . . ?
H37A C37 H37B 108.7 . . ?
C19 C37 C35 106.2(17) . . ?
C19 C37 H37A 110.5 . . ?
C19 C37 H37B 110.5 . . ?
C37 C19 H19A 109.0 . . ?
C37 C19 H19B 109.0 . . ?
C37 C19 C39 113(2) . . ?
H19A C19 H19B 107.8 . . ?
C39 C19 H19A 109.0 . . ?
C39 C19 H19B 109.0 . . ?
C9 C39 C19 107.4(17) . . ?
C9 C39 H39A 110.2 . . ?
C9 C39 H39B 110.2 . . ?
C19 C39 H39A 110.2 . . ?
C19 C39 H39B 110.2 . . ?
H39A C39 H39B 108.5 . . ?
H5A C5 H5B 108.1 . . ?
C41 C5 H5A 109.5 . . ?
C41 C5 H5B 109.5 . . ?
C43 C5 H5A 109.5 . . ?
C43 C5 H5B 109.5 . . ?
C43 C5 C41 111(2) . . ?
C5 C41 H41 112.9 . . ?
C5 C41 C21 102.0(18) . . ?
C21 C41 H41 112.9 . . ?
C45 C41 C5 110(2) . . ?
C45 C41 H41 112.9 . . ?
C45 C41 C21 105.7(19) . . ?
C41 C21 H21 111.1 . . ?
C11 C21 C41 105.6(17) . . ?
C11 C21 H21 111.1 . . ?
N5 C21 C41 110.7(16) . . ?
N5 C21 H21 111.1 . . ?
N5 C21 C11 107.0(14) . . ?
C5 C43 H43A 109.9 . . ?
C5 C43 H43B 109.9 . . ?
C5 C43 C23 109(2) . . ?
H43A C43 H43B 108.3 . . ?
C23 C43 H43A 109.9 . . ?
C23 C43 H43B 109.9 . . ?
C21 C11 H11A 109.5 . . ?
C21 C11 H11B 109.5 . . ?
C21 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C41 C45 H45A 108.3 . . ?
C41 C45 H45B 108.3 . . ?
C41 C45 C47 116(2) . . ?
H45A C45 H45B 107.4 . . ?
C47 C45 H45A 108.3 . . ?
C47 C45 H45B 108.3 . . ?
C43 C23 H23A 110.4 . . ?
C43 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C47 C23 C43 107(2) . . ?
C47 C23 H23A 110.4 . . ?
C47 C23 H23B 110.4 . . ?
C45 C47 C23 100.4(19) . . ?
C45 C47 H47A 111.7 . . ?
C45 C47 H47B 111.7 . . ?
C23 C47 H47A 111.7 . . ?
C23 C47 H47B 111.7 . . ?
H47A C47 H47B 109.5 . . ?
C21 N5 H5C 109.5 . . ?
C21 N5 H5D 109.5 . . ?
C21 N5 H5E 109.5 . . ?
H5C N5 H5D 109.5 . . ?
H5C N5 H5E 109.5 . . ?
H5D N5 H5E 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C10 C46 C34 -174.1(12) . . . . ?
N1 C10 C46 C48 64.6(14) . . . . ?
C1 C4 C14 C20 -179.7(9) . . . . ?
C1 C4 C3 C42 -177.9(10) . . . . ?
N4 C33 C17 C35 -59(2) . . . . ?
N4 C33 C17 C9 177.3(15) . . . . ?
N6 C1 C4 C14 -52.4(11) . . . . ?
N6 C1 C4 C3 -176.3(8) . . . . ?
C4 C14 C20 C44 54.6(15) . . . . ?
C6 C16 C31 C22 53.6(17) . . . . ?
C8 C12 C26 C25 -61(2) . . . . ?
C8 C32 C36 C27 64.9(15) . . . . ?
C8 C32 C36 N2 -168.6(11) . . . . ?
C10 C46 C48 C7 -176.4(13) . . . . ?
C12 C8 C32 C30 -52.5(19) . . . . ?
C12 C8 C32 C36 178.4(13) . . . . ?
C12 C26 C25 C30 64(2) . . . . ?
C14 C4 C3 C42 55.8(13) . . . . ?
C14 C20 C44 C42 -54.6(17) . . . . ?
C16 C6 C24 N3 -58.1(14) . . . . ?
C16 C6 C24 C29 -175.6(11) . . . . ?
C16 C6 C28 C18 50.0(18) . . . . ?
C18 C22 C31 C16 -55.9(18) . . . . ?
C22 C18 C28 C6 -52(2) . . . . ?
C24 C6 C16 C31 -174.7(11) . . . . ?
C24 C6 C28 C18 174.7(13) . . . . ?
C28 C6 C16 C31 -51.6(16) . . . . ?
C28 C6 C24 N3 176.5(11) . . . . ?
C28 C6 C24 C29 59.0(15) . . . . ?
C28 C18 C22 C31 55.4(19) . . . . ?
C30 C32 C36 C27 -63.6(16) . . . . ?
C30 C32 C36 N2 62.9(15) . . . . ?
C32 C8 C12 C26 54(2) . . . . ?
C32 C30 C25 C26 -61(2) . . . . ?
C34 C40 C13 C7 -63(2) . . . . ?
C34 C46 C48 C7 59.1(18) . . . . ?
C38 C33 C17 C35 -179.4(15) . . . . ?
C38 C33 C17 C9 57(2) . . . . ?
C40 C34 C46 C10 172.6(16) . . . . ?
C40 C34 C46 C48 -60(2) . . . . ?
C40 C13 C7 C48 60(3) . . . . ?
C44 C42 C3 C4 -55.2(16) . . . . ?
C46 C34 C40 C13 65(2) . . . . ?
C46 C48 C7 C13 -59(2) . . . . ?
C3 C4 C14 C20 -55.5(13) . . . . ?
C3 C42 C44 C20 54.6(18) . . . . ?
C25 C30 C32 C8 55.6(19) . . . . ?
C25 C30 C32 C36 -178.0(12) . . . . ?
C15 C1 C4 C14 -174.1(9) . . . . ?
C15 C1 C4 C3 62.0(12) . . . . ?
C2 C10 C46 C34 61.0(16) . . . . ?
C2 C10 C46 C48 -60.2(15) . . . . ?
C33 C17 C35 C37 171.8(16) . . . . ?
C33 C17 C9 C39 -174.4(17) . . . . ?
C17 C35 C37 C19 59(3) . . . . ?
C17 C9 C39 C19 -58(3) . . . . ?
C35 C17 C9 C39 59(3) . . . . ?
C35 C37 C19 C39 -58(3) . . . . ?
C9 C17 C35 C37 -60(2) . . . . ?
C37 C19 C39 C9 58(3) . . . . ?
C5 C41 C21 C11 72(2) . . . . ?
C5 C41 C21 N5 -172.9(18) . . . . ?
C5 C41 C45 C47 -58(3) . . . . ?
C5 C43 C23 C47 69(3) . . . . ?
C41 C5 C43 C23 -62(3) . . . . ?
C41 C45 C47 C23 63(3) . . . . ?
C21 C41 C45 C47 -168(2) . . . . ?
C43 C5 C41 C21 167(2) . . . . ?
C43 C5 C41 C45 55(3) . . . . ?
C43 C23 C47 C45 -63(3) . . . . ?
C45 C41 C21 C11 -174(2) . . . . ?
C45 C41 C21 N5 -58(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 4.629
_oxdiff_exptl_absorpt_empirical_full_min 0.247
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.93(3)
2 0.07(3)

####################################################################### 
# 
# 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_exp_108
_database_code_depnum_ccdc_archive 'CCDC 2206266'
loop_
_audit_author_name
_audit_author_address
'Ying Yu'
;Tianjin University
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-12-04 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl4 Cu, 2(C12 H14 N)'
_chemical_formula_sum            'C24 H28 Cl4 Cu N2'
_chemical_formula_weight         549.82
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6550(3)
_cell_length_b                   7.1832(2)
_cell_length_c                   13.9997(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.341(2)
_cell_angle_gamma                90
_cell_volume                     1268.97(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    13984
_cell_measurement_temperature    199.98(10)
_cell_measurement_theta_max      30.6270
_cell_measurement_theta_min      2.0770
_shelx_estimated_absorpt_T_max   0.829
_shelx_estimated_absorpt_T_min   0.829
_exptl_absorpt_coefficient_mu    1.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85091
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.847
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.604
_diffrn_reflns_theta_min         2.092
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.98(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.847
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -5.00  56.00   0.50    1.00    --    4.99  37.00  90.00  122
  2  ω    -62.00   5.00   0.50    1.00    --    4.99 -19.00 120.00  134
  3  ω    -22.00  25.00   0.50    1.00    --    4.99 -99.00  90.00   94
  4  ω    -55.00   5.00   0.50    1.00    --    4.99 -19.00  60.00  120
  5  ω    -19.00  78.00   0.50    1.00    --    4.99  77.00-120.00  194
  6  ω     35.00  60.00   0.50    1.00    --   -6.79   0.00 -60.00   50
  7  ω      0.00  25.00   0.50    1.00    --   -6.79 -99.00 -90.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0138621000
_diffrn_orient_matrix_UB_12      -0.0955196000
_diffrn_orient_matrix_UB_13      -0.0041730000
_diffrn_orient_matrix_UB_21      -0.0480078000
_diffrn_orient_matrix_UB_22      0.0183917000
_diffrn_orient_matrix_UB_23      0.0213168000
_diffrn_orient_matrix_UB_31      -0.0257174000
_diffrn_orient_matrix_UB_32      0.0172030000
_diffrn_orient_matrix_UB_33      -0.0459226000
_diffrn_oxdiff_digest_frames     
;
01e7be495c462469f6dceb71138c86b2bb000348930
;
_diffrn_oxdiff_digest_hkl        
;
01170fd037b357eb8842a2fb6df9587e1acb40
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.762
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.746
_reflns_number_gt                6034
_reflns_number_total             6250
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.178
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details 
;
 Flack x determined using 2552 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.011(4)
_refine_ls_extinction_coef       0.0153(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6250
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0222
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.0929P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0526
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cu1-Cl4 \\sim Cu1-Cl4A
 with sigma of 0.02
3. Rigid bond restraints
 Cu1, Cl4A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Cu1 \\sim Cl4A: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.02
5. Others
 Sof(Cl4A)=1-FVAR(1)
 Sof(Cl4)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C6(H6), C12(H12)
6.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19),
 C1C(H1CA), C1D(H1D), C1E(H1E), C1F(H1F), C10(H10), C1H(H1H)
6.c Idealised Me refined as rotating group:
 N1(H1A,H1B,H1C), N2(H2A,H2B,H2C), C(HA,HB,HC), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.75297(2) 0.22691(5) 0.51081(2) 0.02268(8) Uani 1 1 d D U . . .
Cl1 Cl 0.65885(4) 0.02294(8) 0.59363(4) 0.02625(11) Uani 1 1 d . . . . .
Cl2 Cl 0.65341(4) 0.48053(8) 0.53746(4) 0.03012(12) Uani 1 1 d . . . . .
Cl3 Cl 0.79558(4) 0.01843(9) 0.40130(4) 0.02996(12) Uani 1 1 d . . . . .
Cl4 Cl 0.9136(4) 0.3588(8) 0.5307(6) 0.0371(10) Uani 0.59(5) 1 d D . P A 1
N1 N 0.56597(14) 0.8076(3) 0.39766(12) 0.0240(4) Uani 1 1 d . . . . .
H1A H 0.6293 0.8621 0.4012 0.029 Uiso 1 1 calc GR . . . .
H1B H 0.5722 0.6927 0.4212 0.029 Uiso 1 1 calc GR . . . .
H1C H 0.5221 0.8729 0.4315 0.029 Uiso 1 1 calc GR . . . .
N2 N 0.88144(15) 0.7759(3) 0.59551(12) 0.0273(4) Uani 1 1 d . . . . .
H2A H 0.9151 0.8398 0.5526 0.033 Uiso 1 1 calc GR . . . .
H2B H 0.8190 0.8287 0.6029 0.033 Uiso 1 1 calc GR . . . .
H2C H 0.8715 0.6593 0.5753 0.033 Uiso 1 1 calc GR . . . .
C1 C 0.51117(16) 0.5323(3) 0.17380(13) 0.0213(4) Uani 1 1 d . . . . .
C5 C 0.97094(16) 0.5249(3) 0.81930(13) 0.0215(4) Uani 1 1 d . . . . .
C6 C 0.52257(16) 0.7991(3) 0.29476(14) 0.0210(4) Uani 1 1 d . . . . .
H6 H 0.4462 0.7750 0.2933 0.025 Uiso 1 1 calc R . . . .
C7 C 0.39939(17) 0.5483(3) 0.15790(14) 0.0247(4) Uani 1 1 d . . . . .
H7 H 0.3633 0.6325 0.1940 0.030 Uiso 1 1 calc R . . . .
C8 C 0.57377(17) 0.6427(3) 0.24263(14) 0.0224(4) Uani 1 1 d . . . . .
C9 C 0.90161(17) 0.6388(3) 0.75826(15) 0.0230(4) Uani 1 1 d . . . . .
C C 0.53912(18) 0.9880(3) 0.24918(16) 0.0302(5) Uani 1 1 d . . . . .
HA H 0.5006 1.0811 0.2814 0.045 Uiso 1 1 calc GR . . . .
HB H 0.5140 0.9839 0.1828 0.045 Uiso 1 1 calc GR . . . .
HC H 0.6132 1.0182 0.2546 0.045 Uiso 1 1 calc GR . . . .
C11 C 1.08352(16) 0.5288(3) 0.81837(15) 0.0269(4) Uani 1 1 d . . . . .
H11 H 1.1151 0.6084 0.7765 0.032 Uiso 1 1 calc R . . . .
C12 C 0.94682(16) 0.7757(3) 0.68983(15) 0.0253(4) Uani 1 1 d . . . . .
H12 H 1.0189 0.7360 0.6785 0.030 Uiso 1 1 calc R . . . .
C13 C 0.79410(18) 0.6286(4) 0.76557(16) 0.0296(5) Uani 1 1 d . . . . .
H13 H 0.7492 0.7040 0.7267 0.036 Uiso 1 1 calc R . . . .
C14 C 0.75044(18) 0.5061(4) 0.83075(17) 0.0348(5) Uani 1 1 d . . . . .
H14 H 0.6774 0.5011 0.8342 0.042 Uiso 1 1 calc R . . . .
C15 C 0.68125(18) 0.6132(4) 0.25584(17) 0.0323(5) Uani 1 1 d . . . . .
H15 H 0.7216 0.6843 0.3005 0.039 Uiso 1 1 calc R . . . .
C16 C 0.3966(2) 0.3150(3) 0.03422(16) 0.0333(5) Uani 1 1 d . . . . .
H16 H 0.3585 0.2455 -0.0126 0.040 Uiso 1 1 calc R . . . .
C17 C 0.34380(19) 0.4420(3) 0.09029(15) 0.0299(5) Uani 1 1 d . . . . .
H17 H 0.2705 0.4539 0.0814 0.036 Uiso 1 1 calc R . . . .
C18 C 0.92604(18) 0.4019(3) 0.88522(15) 0.0255(4) Uani 1 1 d . . . . .
C19 C 0.73124(19) 0.4764(4) 0.20260(19) 0.0389(6) Uani 1 1 d . . . . .
H19 H 0.8037 0.4563 0.2138 0.047 Uiso 1 1 calc R . . . .
C1A C 0.56381(18) 0.3991(3) 0.11859(15) 0.0254(4) Uani 1 1 d . . . . .
C1B C 0.9519(2) 0.9732(4) 0.72818(19) 0.0421(6) Uani 1 1 d . . . . .
H1BA H 0.9822 1.0532 0.6826 0.063 Uiso 1 1 calc GR . . . .
H1BB H 0.9950 0.9761 0.7876 0.063 Uiso 1 1 calc GR . . . .
H1BC H 0.8817 1.0153 0.7386 0.063 Uiso 1 1 calc GR . . . .
C1C C 0.9933(2) 0.2884(4) 0.94602(16) 0.0334(5) Uani 1 1 d . . . . .
H1CA H 0.9638 0.2076 0.9886 0.040 Uiso 1 1 calc R . . . .
C1D C 1.14564(19) 0.4168(4) 0.87841(16) 0.0330(5) Uani 1 1 d . . . . .
H1D H 1.2189 0.4210 0.8764 0.040 Uiso 1 1 calc R . . . .
C1E C 0.5036(2) 0.2934(3) 0.04827(15) 0.0315(5) Uani 1 1 d . . . . .
H1E H 0.5377 0.2081 0.0112 0.038 Uiso 1 1 calc R . . . .
C1F C 1.1009(2) 0.2956(4) 0.94309(18) 0.0361(5) Uani 1 1 d . . . . .
H1F H 1.1443 0.2208 0.9836 0.043 Uiso 1 1 calc R . . . .
C10 C 0.81467(19) 0.3949(4) 0.88880(16) 0.0328(5) Uani 1 1 d . . . . .
H10 H 0.7850 0.3138 0.9311 0.039 Uiso 1 1 calc R . . . .
C1H C 0.6746(2) 0.3737(4) 0.13514(17) 0.0335(5) Uani 1 1 d . . . . .
H1H H 0.7089 0.2861 0.0996 0.040 Uiso 1 1 calc R . . . .
Cl4A Cl 0.9051(13) 0.387(3) 0.505(2) 0.059(4) Uani 0.41(5) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2625(6) . ?
Cu1 Cl2 2.2620(6) . ?
Cu1 Cl3 2.2381(6) . ?
Cu1 Cl4 2.241(5) . ?
Cu1 Cl4A 2.249(8) . ?
N1 C6 1.504(2) . ?
N2 C12 1.504(2) . ?
C1 C7 1.420(3) . ?
C1 C8 1.439(3) . ?
C1 C1A 1.426(3) . ?
C5 C9 1.434(3) . ?
C5 C11 1.426(3) . ?
C5 C18 1.427(3) . ?
C6 C8 1.512(3) . ?
C6 C 1.520(3) . ?
C7 C17 1.369(3) . ?
C8 C15 1.375(3) . ?
C9 C12 1.515(3) . ?
C9 C13 1.374(3) . ?
C11 C1D 1.368(3) . ?
C12 C1B 1.516(3) . ?
C13 C14 1.410(3) . ?
C14 C10 1.363(4) . ?
C15 C19 1.411(4) . ?
C16 C17 1.405(3) . ?
C16 C1E 1.362(4) . ?
C18 C1C 1.415(3) . ?
C18 C10 1.415(3) . ?
C19 C1H 1.359(4) . ?
C1A C1E 1.419(3) . ?
C1A C1H 1.415(3) . ?
C1C C1F 1.367(4) . ?
C1D C1F 1.406(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl1 96.64(2) . . ?
Cl3 Cu1 Cl1 94.66(2) . . ?
Cl3 Cu1 Cl2 144.88(2) . . ?
Cl3 Cu1 Cl4 96.00(17) . . ?
Cl3 Cu1 Cl4A 93.7(3) . . ?
Cl4 Cu1 Cl1 135.90(19) . . ?
Cl4 Cu1 Cl2 98.65(14) . . ?
Cl4A Cu1 Cl1 146.7(10) . . ?
Cl4A Cu1 Cl2 94.8(5) . . ?
C7 C1 C8 123.50(19) . . ?
C7 C1 C1A 118.03(19) . . ?
C1A C1 C8 118.47(19) . . ?
C11 C5 C9 123.38(19) . . ?
C11 C5 C18 117.72(19) . . ?
C18 C5 C9 118.90(19) . . ?
N1 C6 C8 110.70(16) . . ?
N1 C6 C 108.32(17) . . ?
C8 C6 C 112.50(18) . . ?
C17 C7 C1 121.1(2) . . ?
C1 C8 C6 119.91(18) . . ?
C15 C8 C1 119.6(2) . . ?
C15 C8 C6 120.36(19) . . ?
C5 C9 C12 120.25(18) . . ?
C13 C9 C5 119.3(2) . . ?
C13 C9 C12 120.34(19) . . ?
C1D C11 C5 120.7(2) . . ?
N2 C12 C9 110.29(17) . . ?
N2 C12 C1B 108.40(18) . . ?
C9 C12 C1B 113.03(19) . . ?
C9 C13 C14 121.3(2) . . ?
C10 C14 C13 120.4(2) . . ?
C8 C15 C19 121.0(2) . . ?
C1E C16 C17 120.2(2) . . ?
C7 C17 C16 120.5(2) . . ?
C1C C18 C5 119.7(2) . . ?
C10 C18 C5 119.4(2) . . ?
C10 C18 C1C 120.9(2) . . ?
C1H C19 C15 120.7(2) . . ?
C1E C1A C1 119.1(2) . . ?
C1H C1A C1 119.7(2) . . ?
C1H C1A C1E 121.2(2) . . ?
C1F C1C C18 121.0(2) . . ?
C11 C1D C1F 121.3(2) . . ?
C16 C1E C1A 121.0(2) . . ?
C1C C1F C1D 119.6(2) . . ?
C14 C10 C18 120.6(2) . . ?
C19 C1H C1A 120.5(2) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.223
_oxdiff_exptl_absorpt_empirical_full_min 0.833
####################################################################### 
# 
# 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_exp_99
_database_code_depnum_ccdc_archive 'CCDC 2206265'
loop_
_audit_author_name
_audit_author_address
'Ying Yu'
;Tianjin University
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-12-04 downloaded from the CCDC.
;
_audit_creation_date             2021-12-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Cl4 Cu, 2(C12 H14 N)'
_chemical_formula_sum            'C24 H28 Cl4 Cu N2'
_chemical_formula_weight         549.82
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.6402(4)
_cell_length_b                   7.1773(2)
_cell_length_c                   14.0019(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.296(3)
_cell_angle_gamma                90
_cell_volume                     1266.72(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14261
_cell_measurement_temperature    199.99(10)
_cell_measurement_theta_max      30.8010
_cell_measurement_theta_min      2.0780
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.299
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.59914
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             566
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0267
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18221
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.557
_diffrn_reflns_theta_min         2.094
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      199.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00  37.00   0.50    1.00    --    4.99 -99.00-120.00  100
  2  ω    -67.00   5.00   0.50    1.00    --    4.99 -19.00 120.00  144
  3  ω    -15.00  53.00   0.50    1.00    --   -6.79  37.00  40.00  136
  4  ω     13.00  66.00   0.50    1.00    --   -6.79  77.00-150.00  106
  5  ω    -22.00  24.00   0.50    1.00    --   -6.79 -99.00-180.00   92
  6  ω    -23.00   2.00   0.50    1.00    --   -6.79 -99.00-120.00   50
  7  ω    -69.00   8.00   0.50    1.00    --   -6.79 -37.00-114.00  154
  8  ω      2.00  27.00   0.50    1.00    --   -6.79 -99.00 120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0199324000
_diffrn_orient_matrix_UB_12      0.0377524000
_diffrn_orient_matrix_UB_13      0.0446283000
_diffrn_orient_matrix_UB_21      -0.0468226000
_diffrn_orient_matrix_UB_22      -0.0282832000
_diffrn_orient_matrix_UB_23      0.0208056000
_diffrn_orient_matrix_UB_31      0.0239340000
_diffrn_orient_matrix_UB_32      -0.0868459000
_diffrn_orient_matrix_UB_33      0.0126378000
_diffrn_oxdiff_digest_frames     
;
010a3e284f9bd8ecaad654d543899110e10003572c6
;
_diffrn_oxdiff_digest_hkl        
;
01d1adb2deb076eec45d34a40b1bd001c5ab63
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.776
_reflns_number_gt                6128
_reflns_number_total             6385
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -0.766
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 
;
 Flack x determined using 2612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.003(4)
_refine_ls_extinction_coef       0.0157(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.033
_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)+(0.0266P)²+0.5094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0630
_refine_ls_wR_factor_ref         0.0640
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All N(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C30(H30)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C22(H22), C29(H29), C28(H28), C16(H16), C15(H15), C10(H10), C11(H11),
 C23(H23), C12(H12), C25(H25), C24(H24), C27(H27), C14(H14)
2.c Idealised Me refined as rotating group:
 N19(H19A,H19B,H19C), N32(H32A,H32B,H32C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.24703(2) 0.90703(4) 0.48916(2) 0.02303(9) Uani 1 1 d . . . . .
Cl3 Cl 0.34113(5) 1.11104(9) 0.40635(5) 0.02650(14) Uani 1 1 d . . . . .
Cl2 Cl 0.34657(6) 0.65341(9) 0.46260(5) 0.03024(16) Uani 1 1 d . . . . .
Cl5 Cl 0.20443(6) 1.11547(10) 0.59867(5) 0.02989(15) Uani 1 1 d . . . . .
Cl4 Cl 0.08858(7) 0.76667(14) 0.47733(9) 0.0579(3) Uani 1 1 d . . . . .
N19 N 0.56586(19) 0.8263(3) 0.39746(16) 0.0247(5) Uani 1 1 d . . . . .
H19A H 0.6292 0.7716 0.4009 0.037 Uiso 1 1 calc GR . . . .
H19B H 0.5219 0.7608 0.4312 0.037 Uiso 1 1 calc GR . . . .
H19C H 0.5721 0.9412 0.4211 0.037 Uiso 1 1 calc GR . . . .
N32 N 0.11886(19) 0.3584(3) 0.40437(17) 0.0278(5) Uani 1 1 d . . . . .
H32A H 0.1268 0.4749 0.4255 0.042 Uiso 1 1 calc GR . . . .
H32B H 0.1823 0.3092 0.3966 0.042 Uiso 1 1 calc GR . . . .
H32C H 0.0863 0.2912 0.4468 0.042 Uiso 1 1 calc GR . . . .
C8 C 0.5113(2) 1.1014(4) 0.17377(18) 0.0217(5) Uani 1 1 d . . . . .
C21 C 0.0292(2) 0.6090(4) 0.18070(18) 0.0221(5) Uani 1 1 d . . . . .
C17 C 0.5226(2) 0.8351(4) 0.29487(19) 0.0214(5) Uani 1 1 d . . . . .
H17 H 0.4462 0.8594 0.2934 0.026 Uiso 1 1 calc R . . . .
C7 C 0.5737(2) 0.9909(4) 0.24274(19) 0.0219(5) Uani 1 1 d . . . . .
C9 C 0.3994(2) 1.0857(4) 0.15792(19) 0.0252(5) Uani 1 1 d . . . . .
H9 H 0.3631 1.0019 0.1942 0.030 Uiso 1 1 calc R . . . .
C30 C 0.0535(2) 0.3581(4) 0.3104(2) 0.0255(6) Uani 1 1 d . . . . .
H30 H -0.0187 0.3976 0.3218 0.031 Uiso 1 1 calc R . . . .
C22 C -0.0835(2) 0.6054(4) 0.1817(2) 0.0274(6) Uani 1 1 d . . . . .
H22 H -0.1150 0.5261 0.2238 0.033 Uiso 1 1 calc R . . . .
C20 C 0.0984(2) 0.4946(4) 0.2419(2) 0.0232(5) Uani 1 1 d . . . . .
C18 C 0.5390(3) 0.6461(4) 0.2493(2) 0.0298(6) Uani 1 1 d . . . . .
H18A H 0.612(3) 0.616(6) 0.253(3) 0.045 Uiso 1 1 d R . . . .
H18B H 0.520(3) 0.656(6) 0.184(3) 0.045 Uiso 1 1 d R . . . .
H18C H 0.500(3) 0.542(6) 0.279(3) 0.045 Uiso 1 1 d R . . . .
C29 C 0.2061(2) 0.5056(4) 0.2341(2) 0.0311(6) Uani 1 1 d . . . . .
H29 H 0.2512 0.4301 0.2727 0.037 Uiso 1 1 calc R . . . .
C28 C 0.2495(2) 0.6279(5) 0.1695(2) 0.0346(7) Uani 1 1 d . . . . .
H28 H 0.3227 0.6331 0.1662 0.041 Uiso 1 1 calc R . . . .
C16 C 0.6814(2) 1.0213(4) 0.2558(2) 0.0324(7) Uani 1 1 d . . . . .
H16 H 0.7218 0.9503 0.3005 0.039 Uiso 1 1 calc R . . . .
C31 C 0.0486(3) 0.1608(5) 0.2716(3) 0.0420(8) Uani 1 1 d . . . . .
H31A H 0.1191 0.1180 0.2625 0.063 Uiso 1 1 calc GR . . . .
H31B H 0.0069 0.1588 0.2115 0.063 Uiso 1 1 calc GR . . . .
H31C H 0.0168 0.0808 0.3163 0.063 Uiso 1 1 calc GR . . . .
C15 C 0.7314(2) 1.1580(5) 0.2027(2) 0.0375(7) Uani 1 1 d . . . . .
H15 H 0.8040 1.1781 0.2140 0.045 Uiso 1 1 calc R . . . .
C10 C 0.3441(2) 1.1921(4) 0.0901(2) 0.0301(6) Uani 1 1 d . . . . .
H10 H 0.2708 1.1802 0.0810 0.036 Uiso 1 1 calc R . . . .
C11 C 0.3969(3) 1.3189(4) 0.0340(2) 0.0334(7) Uani 1 1 d . . . . .
H11 H 0.3587 1.3886 -0.0129 0.040 Uiso 1 1 calc R . . . .
C26 C 0.0739(2) 0.7320(4) 0.1151(2) 0.0256(6) Uani 1 1 d . . . . .
C23 C -0.1459(2) 0.7171(4) 0.1216(2) 0.0327(7) Uani 1 1 d . . . . .
H23 H -0.2193 0.7126 0.1233 0.039 Uiso 1 1 calc R . . . .
C13 C 0.5639(2) 1.2345(4) 0.11835(19) 0.0254(6) Uani 1 1 d . . . . .
C12 C 0.5039(3) 1.3398(4) 0.0481(2) 0.0310(6) Uani 1 1 d . . . . .
H12 H 0.5382 1.4249 0.0110 0.037 Uiso 1 1 calc R . . . .
C25 C 0.0068(3) 0.8450(4) 0.0537(2) 0.0333(7) Uani 1 1 d . . . . .
H25 H 0.0363 0.9246 0.0106 0.040 Uiso 1 1 calc R . . . .
C24 C -0.1007(3) 0.8383(5) 0.0573(2) 0.0362(7) Uani 1 1 d . . . . .
H24 H -0.1440 0.9140 0.0172 0.043 Uiso 1 1 calc R . . . .
C27 C 0.1853(3) 0.7395(5) 0.1112(2) 0.0326(7) Uani 1 1 d . . . . .
H27 H 0.2150 0.8207 0.0689 0.039 Uiso 1 1 calc R . . . .
C14 C 0.6748(3) 1.2607(4) 0.1353(2) 0.0335(7) Uani 1 1 d . . . . .
H14 H 0.7090 1.3489 0.0999 0.040 Uiso 1 1 calc R . . . .


_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 Cl3 2.2605(7) . ?
Cu1 Cl2 2.2594(7) . ?
Cu1 Cl5 2.2367(7) . ?
Cu1 Cl4 2.2370(9) . ?
N19 H19A 0.8900 . ?
N19 H19B 0.8900 . ?
N19 H19C 0.8900 . ?
N19 C17 1.500(3) . ?
N32 H32A 0.8900 . ?
N32 H32B 0.8900 . ?
N32 H32C 0.8900 . ?
N32 C30 1.501(3) . ?
C8 C7 1.439(4) . ?
C8 C9 1.420(4) . ?
C8 C13 1.426(4) . ?
C21 C22 1.426(4) . ?
C21 C20 1.436(4) . ?
C21 C26 1.422(4) . ?
C17 H17 0.9800 . ?
C17 C7 1.507(4) . ?
C17 C18 1.520(4) . ?
C7 C16 1.377(4) . ?
C9 H9 0.9300 . ?
C9 C10 1.369(4) . ?
C30 H30 0.9800 . ?
C30 C20 1.510(4) . ?
C30 C31 1.516(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.370(4) . ?
C20 C29 1.376(4) . ?
C18 H18A 0.94(4) . ?
C18 H18B 0.93(4) . ?
C18 H18C 1.00(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.402(5) . ?
C28 H28 0.9300 . ?
C28 C27 1.366(5) . ?
C16 H16 0.9300 . ?
C16 C15 1.409(4) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C15 H15 0.9300 . ?
C15 C14 1.360(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.403(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.360(5) . ?
C26 C25 1.416(4) . ?
C26 C27 1.414(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.404(5) . ?
C13 C12 1.415(4) . ?
C13 C14 1.417(4) . ?
C12 H12 0.9300 . ?
C25 H25 0.9300 . ?
C25 C24 1.364(5) . ?
C24 H24 0.9300 . ?
C27 H27 0.9300 . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Cu1 Cl3 96.69(3) . . ?
Cl5 Cu1 Cl3 94.67(3) . . ?
Cl5 Cu1 Cl2 144.82(3) . . ?
Cl5 Cu1 Cl4 95.27(3) . . ?
Cl4 Cu1 Cl3 139.14(4) . . ?
Cl4 Cu1 Cl2 97.56(3) . . ?
H19A N19 H19B 109.5 . . ?
H19A N19 H19C 109.5 . . ?
H19B N19 H19C 109.5 . . ?
C17 N19 H19A 109.5 . . ?
C17 N19 H19B 109.5 . . ?
C17 N19 H19C 109.5 . . ?
H32A N32 H32B 109.5 . . ?
H32A N32 H32C 109.5 . . ?
H32B N32 H32C 109.5 . . ?
C30 N32 H32A 109.5 . . ?
C30 N32 H32B 109.5 . . ?
C30 N32 H32C 109.5 . . ?
C9 C8 C7 123.4(2) . . ?
C9 C8 C13 117.9(2) . . ?
C13 C8 C7 118.7(3) . . ?
C22 C21 C20 123.2(2) . . ?
C26 C21 C22 117.7(2) . . ?
C26 C21 C20 119.1(2) . . ?
N19 C17 H17 108.4 . . ?
N19 C17 C7 110.9(2) . . ?
N19 C17 C18 108.2(2) . . ?
C7 C17 H17 108.4 . . ?
C7 C17 C18 112.5(2) . . ?
C18 C17 H17 108.4 . . ?
C8 C7 C17 120.1(2) . . ?
C16 C7 C8 119.2(3) . . ?
C16 C7 C17 120.6(2) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121.0(3) . . ?
C10 C9 H9 119.5 . . ?
N32 C30 H30 108.3 . . ?
N32 C30 C20 110.3(2) . . ?
N32 C30 C31 108.7(2) . . ?
C20 C30 H30 108.3 . . ?
C20 C30 C31 112.7(3) . . ?
C31 C30 H30 108.3 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.8(3) . . ?
C23 C22 H22 119.6 . . ?
C21 C20 C30 120.6(2) . . ?
C29 C20 C21 118.8(3) . . ?
C29 C20 C30 120.6(3) . . ?
C17 C18 H18A 110(2) . . ?
C17 C18 H18B 108(3) . . ?
C17 C18 H18C 114(2) . . ?
H18A C18 H18B 105(3) . . ?
H18A C18 H18C 108(3) . . ?
H18B C18 H18C 111(3) . . ?
C20 C29 H29 119.2 . . ?
C20 C29 C28 121.7(3) . . ?
C28 C29 H29 119.2 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C7 C16 H16 119.4 . . ?
C7 C16 C15 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C16 C15 H15 119.7 . . ?
C14 C15 C16 120.7(3) . . ?
C14 C15 H15 119.7 . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 119.9(3) . . ?
C12 C11 H11 120.0 . . ?
C25 C26 C21 119.9(3) . . ?
C27 C26 C21 119.6(3) . . ?
C27 C26 C25 120.6(3) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C12 C13 C8 119.3(3) . . ?
C12 C13 C14 121.2(3) . . ?
C14 C13 C8 119.6(3) . . ?
C11 C12 C13 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C26 C25 H25 119.6 . . ?
C24 C25 C26 120.7(3) . . ?
C24 C25 H25 119.6 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C28 C27 C26 120.3(3) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N19 C17 C7 C8 -141.2(2) . . . . ?
N19 C17 C7 C16 43.0(4) . . . . ?
N32 C30 C20 C21 -139.8(2) . . . . ?
N32 C30 C20 C29 43.1(4) . . . . ?
C8 C7 C16 C15 -0.2(5) . . . . ?
C8 C9 C10 C11 0.4(4) . . . . ?
C8 C13 C12 C11 1.3(4) . . . . ?
C8 C13 C14 C15 1.0(5) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C21 C20 C29 C28 1.2(4) . . . . ?
C21 C26 C25 C24 0.5(5) . . . . ?
C21 C26 C27 C28 0.7(5) . . . . ?
C17 C7 C16 C15 175.6(3) . . . . ?
C7 C8 C9 C10 -178.8(3) . . . . ?
C7 C8 C13 C12 178.0(2) . . . . ?
C7 C8 C13 C14 -2.8(4) . . . . ?
C7 C16 C15 C14 -1.6(5) . . . . ?
C9 C8 C7 C17 6.8(4) . . . . ?
C9 C8 C7 C16 -177.4(3) . . . . ?
C9 C8 C13 C12 -2.2(4) . . . . ?
C9 C8 C13 C14 177.0(3) . . . . ?
C9 C10 C11 C12 -1.4(5) . . . . ?
C30 C20 C29 C28 178.4(3) . . . . ?
C22 C21 C20 C30 1.5(4) . . . . ?
C22 C21 C20 C29 178.7(3) . . . . ?
C22 C21 C26 C25 -0.1(4) . . . . ?
C22 C21 C26 C27 -179.7(3) . . . . ?
C22 C23 C24 C25 0.4(5) . . . . ?
C20 C21 C22 C23 -179.8(3) . . . . ?
C20 C21 C26 C25 179.6(3) . . . . ?
C20 C21 C26 C27 0.0(4) . . . . ?
C20 C29 C28 C27 -0.6(5) . . . . ?
C18 C17 C7 C8 97.5(3) . . . . ?
C18 C17 C7 C16 -78.3(3) . . . . ?
C29 C28 C27 C26 -0.4(5) . . . . ?
C16 C15 C14 C13 1.2(5) . . . . ?
C31 C30 C20 C21 98.5(3) . . . . ?
C31 C30 C20 C29 -78.6(3) . . . . ?
C10 C11 C12 C13 0.5(5) . . . . ?
C26 C21 C22 C23 -0.1(4) . . . . ?
C26 C21 C20 C30 -178.1(2) . . . . ?
C26 C21 C20 C29 -0.9(4) . . . . ?
C26 C25 C24 C23 -0.7(5) . . . . ?
C13 C8 C7 C17 -173.4(2) . . . . ?
C13 C8 C7 C16 2.4(4) . . . . ?
C13 C8 C9 C10 1.4(4) . . . . ?
C12 C13 C14 C15 -179.8(3) . . . . ?
C25 C26 C27 C28 -178.9(3) . . . . ?
C27 C26 C25 C24 -179.9(3) . . . . ?
C14 C13 C12 C11 -177.9(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 1.536
_oxdiff_exptl_absorpt_empirical_full_min 0.615
####################################################################### 
# 
# 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_exp_110
_database_code_depnum_ccdc_archive 'CCDC 2206261'
loop_
_audit_author_name
_audit_author_address
'Ying Yu'
;Tianjin University
China
;
_audit_update_record             
;
2022-09-09 deposited with the CCDC.	2022-12-04 downloaded from the CCDC.
;
_audit_creation_date             2022-01-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'Cl2 Cu0.5, Cl3 Cu, Cl5 Cu1.5, 2(Cl), 6(C8 H18 N)'
_chemical_formula_sum            'C48 H108 Cl12 Cu3 N6'
_chemical_formula_weight         1385.42
_chemical_absolute_configuration ad
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C16 H34 N2 Cu Cl4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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           5
_space_group_name_H-M_alt        'I 1 2 1'
_space_group_name_Hall           'I 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'

_cell_length_a                   20.4795(5)
_cell_length_b                   18.1694(4)
_cell_length_c                   19.6068(6)
_cell_angle_alpha                90
_cell_angle_beta                 107.039(3)
_cell_angle_gamma                90
_cell_volume                     6975.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    30693
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      30.1150
_cell_measurement_theta_min      2.2300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.400
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56402
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light brown'
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2916
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.845
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65436
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.755
_diffrn_reflns_theta_min         2.080
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.845
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00   4.00   0.50    1.00    --    4.99 -19.00   0.00  120
  2  ω    -51.00   3.00   0.50    1.00    --    4.99 -19.00 120.00  108
  3  ω     -3.00  24.00   0.50    1.00    --    4.99  97.00  58.00   54
  4  ω    -49.00  -6.00   0.50    1.00    --    4.99 -19.00-120.00   86
  5  ω    -21.00  36.00   0.50    1.00    --    4.99 -99.00  90.00  114
  6  ω    -23.00  24.00   0.50    1.00    --   -6.79 -99.00 150.00   94
  7  ω    -23.00  26.00   0.50    1.00    --   -6.79 -99.00 -90.00   98
  8  ω    -21.00  35.00   0.50    1.00    --    4.99 -99.00-180.00  112
  9  ω    -15.00  13.00   0.50    1.00    --   -6.79 -97.00 -49.00   56
 10  ω    -28.00  37.00   0.50    1.00    --    4.99 -97.00 -49.00  130
 11  ω    -32.00  26.00   0.50    1.00    --   -6.79  97.00  58.00  116
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at offset/far, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0118898000
_diffrn_orient_matrix_UB_12      -0.0365613000
_diffrn_orient_matrix_UB_13      -0.0080727000
_diffrn_orient_matrix_UB_21      -0.0056058000
_diffrn_orient_matrix_UB_22      -0.0028753000
_diffrn_orient_matrix_UB_23      0.0339231000
_diffrn_orient_matrix_UB_31      -0.0337552000
_diffrn_orient_matrix_UB_32      0.0133585000
_diffrn_orient_matrix_UB_33      -0.0147346000
_diffrn_oxdiff_digest_frames     
;
01a1429a82b15e9e85286be9d1c40ae04b010881855
;
_diffrn_oxdiff_digest_hkl        
;
01847c124da34ea5fc39a379d11d3c47281bd2
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.742
_reflns_number_gt                13675
_reflns_number_total             17343
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_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         0.532
_refine_diff_density_min         -0.446
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details 
;
 Flack x determined using 5675 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.013(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         17343
_refine_ls_number_restraints     795
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.124
_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)+(0.0605P)²+1.3575P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1144
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Restrained distances
 C2-C1 = C2-C8 = C1-C4 = C4-C5 = C5-C6 = C6-C8
 1.54 with sigma of 0.02
 C2-C4 = C2-C6 = C1-C5 = C4-C6 = C5-C8
 2.54 with sigma of 0.04
 C2-C1 \\sim C1-C4 \\sim C4-C5 \\sim C5-C6 \\sim C6-C8 \\sim C8-C2
 with sigma of 0.02
 C2-C6 \\sim C4-C6 \\sim C1-C8 \\sim C1-C5 \\sim C5-C8 \\sim C2-C4
 with sigma of 0.04
 C9-C10 \\sim C10-C11 \\sim C11-C12 \\sim C12-C13 \\sim C13-C14 \\sim C14-C9
 with sigma of 0.02
 C9-C13 \\sim C11-C13 \\sim C10-C14 \\sim C10-C12 \\sim C12-C14 \\sim C9-C11
 with sigma of 0.04
 C11-C13 \\sim C11A-C13A
 with sigma of 0.04
 C9-C14 \\sim C9A-C14A
 with sigma of 0.02
 C00Y-C14 \\sim C00Y-C14A
 with sigma of 0.02
 C9-C10 \\sim C9A-C10A
 with sigma of 0.02
 C10-C12 \\sim C10A-C12A
 with sigma of 0.04
 C11-C12 \\sim C11A-C12A
 with sigma of 0.02
 C12-C13 \\sim C12A-C13A
 with sigma of 0.02
 C10-C11 \\sim C10A-C11A
 with sigma of 0.02
 C13-C14 \\sim C13A-C14A
 with sigma of 0.02
 C10-C14 \\sim C10A-C14A
 with sigma of 0.04
 C12-C14 \\sim C12A-C14A
 with sigma of 0.04
 C00Y-C9 \\sim C00Y-C9A
 with sigma of 0.04
 C00Y-C13 \\sim C00Y-C13A
 with sigma of 0.04
 C9-C11 \\sim C9A-C11A
 with sigma of 0.04
 C9-C13 \\sim C9A-C13A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
C2 \\sim C1 \\sim C4 \\sim C5 \\sim C6 \\sim C8: within 2A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 2A
C9 \\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14: within 2A with sigma of
0.04 and sigma for terminal atoms of 0.08 within 2A
Uanis(C6) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C4) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C5) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.01
Uanis(C11A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C13) \\sim Ueq, Uanis(C12) \\sim Ueq, Uanis(C11) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C01J) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C2, C1, C4, C5, C6, C8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C10, C11, C12, C13, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Others
 Sof(H00D)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(C10A)=Sof(H10C)=Sof(H10D)=
 Sof(C11A)=Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=Sof(C13A)=
 Sof(H13C)=Sof(H13D)=Sof(C14A)=Sof(H14A)=1-FVAR(1)
 Sof(H00Y)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(C11)=
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(C13)=Sof(H13A)=Sof(H13B)=
 Sof(C14)=Sof(H14)=FVAR(1)
5.a Free rotating group:
 C9(C10,C11,C12,C13,C14), C9A(C10A,C11A,C12A,C13A,C14A)
5.b Ternary CH refined with riding coordinates:
 C00J(H00J), C00N(H00P), C00P(H00R), C00Q(H00Q), C00T(H00X), C00Y(H00Y),
 C00Y(H00D), C012(H012), C018(H018), C01A(H01), C01F(H5AA), C6(H6), C14(H14),
 C14A(H14A)
5.c Secondary CH2 refined with riding coordinates:
 C00R(H00H,H00I), C00S(H00V,H00W), C00U(H00Z,HD), C00V(H1AA,HE), C00W(H00K,
 H00L), C00X(H00,HF), C00Z(H2AA,HG), C011(H01D,H01E), C013(H01F,H01G),
 C014(H01Z,HH), C017(H01M,H01N), C019(H01U,H01V), C01B(H01O,H01P), C01C(H3AA,
 HI), C01E(H4AA,HJ), C01G(H01W,H01X), C01J(H01Q,H01R), C01K(H01S,H01T),
 C01Q(H01H,H01I), C7(H7A,H7B), C2(H2A,H2B), C1(H1A,H1B), C4(H4A,H4B), C5(H5A,
 H5B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B), C12(H12A,H12B),
  C13(H13A,H13B), C9A(H9AA,H9AB), C10A(H10C,H10D), C11A(H11C,H11D), C12A(H12C,
 H12D), C13A(H13C,H13D)
5.d Idealised Me refined as rotating group:
 N00H(H00E,H00F,H00G), N00I(H00M,H00N,H00O), N00K(H00S,H00T,H00U), N00L(H00A,
 H00B,H00C), N00M(H0AA,H,HA), N00O(H7AA,HB,HC), C010(H01A,H01B,H01C), C015(H01J,
 H01K,H01L), C01I(H6AA,HK,HL), C01L(H8AA,HM,HN), C01M(H01Y,HO,HP), C3(H3A,H3B,
 H3C)
;
_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
Cu01 Cu 0.5000 0.00206(5) 1.0000 0.0321(2) Uani 1 2 d S TU P . .
Cu02 Cu 0.58662(3) 0.18947(3) 1.00847(4) 0.03861(17) Uani 1 1 d . U . . .
Cu03 Cu 0.41287(3) 0.26181(3) 0.49045(3) 0.03167(14) Uani 1 1 d . U . . .
Cu04 Cu 0.5000 0.44475(4) 0.5000 0.0310(2) Uani 1 2 d S TU P . .
Cl05 Cl 0.47391(7) -0.03808(8) 0.88527(7) 0.0425(3) Uani 1 1 d . U . . .
Cl06 Cl 0.60634(6) 0.03835(7) 1.00418(7) 0.0349(3) Uani 1 1 d . U . . .
Cl07 Cl 0.35294(7) 0.23551(8) 0.56764(7) 0.0417(3) Uani 1 1 d . U . . .
Cl08 Cl 0.51649(7) 0.18175(9) 1.08186(7) 0.0446(3) Uani 1 1 d . U . . .
Cl09 Cl 0.39301(6) 0.41085(7) 0.49406(7) 0.0344(3) Uani 1 1 d . U . . .
Cl0A Cl 0.67963(8) 0.20552(10) 1.10205(9) 0.0613(5) Uani 1 1 d . U . . .
Cl0B Cl 0.48445(6) 0.26442(8) 0.41864(7) 0.0394(3) Uani 1 1 d . U . . .
Cl0C Cl 0.28790(6) 0.47398(8) 0.62047(7) 0.0446(3) Uani 1 1 d . U . . .
Cl0D Cl 0.52759(7) 0.48308(9) 0.61525(7) 0.0456(3) Uani 1 1 d . U . . .
Cl0E Cl 0.64223(8) 0.21985(9) 0.92873(9) 0.0522(4) Uani 1 1 d . U . . .
Cl0F Cl 0.32084(7) 0.24625(8) 0.39515(7) 0.0435(3) Uani 1 1 d . U . . .
Cl0G Cl 0.72088(7) -0.01228(10) 0.87003(8) 0.0566(4) Uani 1 1 d . U . . .
N00H N 0.5812(2) 0.0737(3) 0.8361(2) 0.0425(11) Uani 1 1 d . U . . .
H00E H 0.6173 0.0443 0.8433 0.051 Uiso 1 1 calc GR . . . .
H00F H 0.5470 0.0491 0.8451 0.051 Uiso 1 1 calc GR . . . .
H00G H 0.5920 0.1124 0.8651 0.051 Uiso 1 1 calc GR . . . .
N00I N 0.3263(2) 0.0480(3) 0.8274(2) 0.0402(10) Uani 1 1 d . U . . .
H00M H 0.3632 0.0200 0.8332 0.048 Uiso 1 1 calc GR . . . .
H00N H 0.2950 0.0232 0.8414 0.048 Uiso 1 1 calc GR . . . .
H00O H 0.3376 0.0887 0.8534 0.048 Uiso 1 1 calc GR . . . .
C00J C 0.5596(3) 0.0996(4) 0.7602(3) 0.0452(14) Uani 1 1 d . U . . .
H00J H 0.5243 0.1370 0.7564 0.054 Uiso 1 1 calc R . . . .
N00K N 0.4212(2) 0.3781(2) 0.6657(2) 0.0349(10) Uani 1 1 d . U . . .
H00S H 0.4066 0.3400 0.6367 0.042 Uiso 1 1 calc GR . . . .
H00T H 0.4576 0.3980 0.6568 0.042 Uiso 1 1 calc GR . . . .
H00U H 0.3881 0.4116 0.6585 0.042 Uiso 1 1 calc GR . . . .
N00L N 0.2306(2) 0.3618(3) 0.4854(3) 0.0507(12) Uani 1 1 d . U . . .
H00A H 0.2347 0.3937 0.4524 0.061 Uiso 1 1 calc GR . . . .
H00B H 0.2563 0.3225 0.4848 0.061 Uiso 1 1 calc GR . . . .
H00C H 0.2443 0.3829 0.5282 0.061 Uiso 1 1 calc GR . . . .
N00M N 0.6717(2) 0.3985(3) 0.6847(2) 0.0413(10) Uani 1 1 d . U . . .
H0AA H 0.6690 0.3546 0.6640 0.050 Uiso 1 1 calc GR . . . .
H H 0.6991 0.4275 0.6688 0.050 Uiso 1 1 calc GR . . . .
HA H 0.6303 0.4185 0.6743 0.050 Uiso 1 1 calc GR . . . .
C00N C 0.2982(3) 0.0679(3) 0.7514(3) 0.0444(13) Uani 1 1 d . U . . .
H00P H 0.2579 0.0985 0.7480 0.053 Uiso 1 1 calc R . . . .
N00O N 0.7709(3) 0.0983(3) 1.0007(3) 0.0543(12) Uani 1 1 d . U . . .
H7AA H 0.7498 0.0696 0.9641 0.065 Uiso 1 1 calc GR . . . .
HB H 0.7446 0.1368 1.0023 0.065 Uiso 1 1 calc GR . . . .
HC H 0.7790 0.0729 1.0411 0.065 Uiso 1 1 calc GR . . . .
C00P C 0.2719(4) -0.0016(4) 0.7062(3) 0.0610(16) Uani 1 1 d . U . . .
H00R H 0.2397 -0.0263 0.7271 0.073 Uiso 1 1 calc R . . . .
C00Q C 0.5262(3) 0.0369(4) 0.7115(3) 0.0557(16) Uani 1 1 d . U . . .
H00Q H 0.4881 0.0194 0.7278 0.067 Uiso 1 1 calc R . . . .
C00R C 0.4597(4) 0.0006(6) 0.5860(4) 0.093(3) Uani 1 1 d . U . . .
H00H H 0.4209 -0.0159 0.6008 0.112 Uiso 1 1 calc R . . . .
H00I H 0.4427 0.0182 0.5373 0.112 Uiso 1 1 calc R . . . .
C00S C 0.4997(3) 0.3873(3) 0.8692(3) 0.0484(14) Uani 1 1 d . U . . .
H00V H 0.4581 0.3776 0.8818 0.058 Uiso 1 1 calc R . . . .
H00W H 0.5251 0.3416 0.8742 0.058 Uiso 1 1 calc R . . . .
C00T C 0.4809(2) 0.4121(3) 0.7916(3) 0.0349(11) Uani 1 1 d . U . . .
H00X H 0.5237 0.4188 0.7796 0.042 Uiso 1 1 calc R . . . .
C00U C 0.4899(4) 0.5428(4) 0.8339(3) 0.0624(17) Uani 1 1 d . U . . .
H00Z H 0.5316 0.5513 0.8212 0.075 Uiso 1 1 calc R . . . .
HD H 0.4651 0.5889 0.8289 0.075 Uiso 1 1 calc R . . . .
C00V C 0.7529(4) 0.4560(4) 0.8811(3) 0.076(2) Uani 1 1 d . U . . .
H1AA H 0.7926 0.4241 0.8919 0.091 Uiso 1 1 calc R . . . .
HE H 0.7188 0.4330 0.8996 0.091 Uiso 1 1 calc R . . . .
C00W C 0.5733(4) -0.0290(4) 0.7137(4) 0.0679(18) Uani 1 1 d . U . . .
H00K H 0.5901 -0.0471 0.7623 0.082 Uiso 1 1 calc R . . . .
H00L H 0.6122 -0.0136 0.6986 0.082 Uiso 1 1 calc R . . . .
C00X C 0.4463(3) 0.4853(3) 0.7835(3) 0.0504(13) Uani 1 1 d . U . . .
H00 H 0.4028 0.4803 0.7935 0.060 Uiso 1 1 calc R . . . .
HF H 0.4373 0.5020 0.7347 0.060 Uiso 1 1 calc R . . . .
C00Y C 0.1586(3) 0.3393(3) 0.4699(4) 0.0570(14) Uani 1 1 d D U . . .
H00Y H 0.1321 0.3828 0.4748 0.068 Uiso 0.761(9) 1 calc R . . A 1
H00D H 0.1305 0.3797 0.4789 0.068 Uiso 0.239(9) 1 calc R . . A 2
C00Z C 0.7148(4) 0.5844(4) 0.8998(4) 0.076(2) Uani 1 1 d . U . . .
H2AA H 0.7297 0.6312 0.9229 0.092 Uiso 1 1 calc R . . . .
HG H 0.6783 0.5658 0.9172 0.092 Uiso 1 1 calc R . . . .
C010 C 0.6191(3) 0.1376(3) 0.7463(3) 0.0586(14) Uani 1 1 d . U . . .
H01A H 0.6349 0.1760 0.7808 0.088 Uiso 1 1 calc GR . . . .
H01B H 0.6054 0.1584 0.6993 0.088 Uiso 1 1 calc GR . . . .
H01C H 0.6552 0.1027 0.7500 0.088 Uiso 1 1 calc GR . . . .
C011 C 0.5085(5) -0.0645(6) 0.5889(4) 0.098(3) Uani 1 1 d . U . . .
H01D H 0.4844 -0.1040 0.5586 0.117 Uiso 1 1 calc R . . . .
H01E H 0.5461 -0.0491 0.5716 0.117 Uiso 1 1 calc R . . . .
C012 C 0.4403(3) 0.3522(3) 0.7423(3) 0.0388(12) Uani 1 1 d . U . . .
H012 H 0.3981 0.3437 0.7549 0.047 Uiso 1 1 calc R . . . .
C013 C 0.4957(4) 0.0645(5) 0.6347(4) 0.073(2) Uani 1 1 d . U . . .
H01F H 0.5317 0.0844 0.6172 0.087 Uiso 1 1 calc R . . . .
H01G H 0.4631 0.1035 0.6339 0.087 Uiso 1 1 calc R . . . .
C014 C 0.6686(3) 0.5218(4) 0.7803(4) 0.0600(16) Uani 1 1 d . U . . .
H01Z H 0.6285 0.5026 0.7912 0.072 Uiso 1 1 calc R . . . .
HH H 0.6563 0.5306 0.7294 0.072 Uiso 1 1 calc R . . . .
C015 C 0.3487(3) 0.1167(4) 0.7302(3) 0.0622(15) Uani 1 1 d . U . . .
H01J H 0.3556 0.1611 0.7580 0.093 Uiso 1 1 calc GR . . . .
H01K H 0.3313 0.1289 0.6805 0.093 Uiso 1 1 calc GR . . . .
H01L H 0.3914 0.0913 0.7386 0.093 Uiso 1 1 calc GR . . . .
C017 C 0.3269(5) -0.0555(5) 0.7059(4) 0.089(3) Uani 1 1 d . U . . .
H01M H 0.3509 -0.0697 0.7545 0.106 Uiso 1 1 calc R . . . .
H01N H 0.3594 -0.0330 0.6850 0.106 Uiso 1 1 calc R . . . .
C018 C 0.8372(3) 0.1246(5) 0.9916(4) 0.077(2) Uani 1 1 d . U . . .
H018 H 0.8667 0.0818 0.9925 0.092 Uiso 1 1 calc R . . . .
C019 C 0.5075(4) 0.5168(4) 0.9108(4) 0.0601(16) Uani 1 1 d . U . . .
H01U H 0.5374 0.5524 0.9415 0.072 Uiso 1 1 calc R . . . .
H01V H 0.4660 0.5138 0.9251 0.072 Uiso 1 1 calc R . . . .
C01A C 0.7004(3) 0.3898(4) 0.7648(3) 0.0526(15) Uani 1 1 d . U . . .
H01 H 0.6640 0.3713 0.7834 0.063 Uiso 1 1 calc R . . . .
C01B C 0.2021(5) -0.0519(8) 0.5880(4) 0.121(4) Uani 1 1 d . U . . .
H01O H 0.1719 -0.0755 0.6113 0.145 Uiso 1 1 calc R . . . .
H01P H 0.1755 -0.0393 0.5398 0.145 Uiso 1 1 calc R . . . .
C01C C 0.7733(4) 0.5312(5) 0.9178(4) 0.077(2) Uani 1 1 d . U . . .
H3AA H 0.7890 0.5242 0.9691 0.092 Uiso 1 1 calc R . . . .
HI H 0.8108 0.5516 0.9031 0.092 Uiso 1 1 calc R . . . .
C01E C 0.6886(3) 0.5954(4) 0.8196(4) 0.0696(18) Uani 1 1 d . U . . .
H4AA H 0.7238 0.6189 0.8031 0.084 Uiso 1 1 calc R . . . .
HJ H 0.6492 0.6277 0.8084 0.084 Uiso 1 1 calc R . . . .
C01F C 0.7239(3) 0.4648(4) 0.7995(3) 0.0523(14) Uani 1 1 d . U . . .
H5AA H 0.7612 0.4820 0.7816 0.063 Uiso 1 1 calc R . . . .
C01G C 0.5417(3) 0.4431(4) 0.9205(3) 0.0564(15) Uani 1 1 d . U . . .
H01W H 0.5484 0.4264 0.9690 0.068 Uiso 1 1 calc R . . . .
H01X H 0.5862 0.4476 0.9128 0.068 Uiso 1 1 calc R . . . .
C01I C 0.7564(4) 0.3318(4) 0.7781(4) 0.084(2) Uani 1 1 d . U . . .
H6AA H 0.7392 0.2889 0.7499 0.126 Uiso 1 1 calc GR . . . .
HK H 0.7706 0.3188 0.8277 0.126 Uiso 1 1 calc GR . . . .
HL H 0.7946 0.3512 0.7649 0.126 Uiso 1 1 calc GR . . . .
C01J C 0.2951(6) -0.1246(5) 0.6623(5) 0.124(4) Uani 1 1 d . U . . .
H01Q H 0.3308 -0.1599 0.6630 0.149 Uiso 1 1 calc R . . . .
H01R H 0.2633 -0.1476 0.6840 0.149 Uiso 1 1 calc R . . . .
C01K C 0.2325(5) 0.0202(5) 0.6297(4) 0.098(3) Uani 1 1 d . U . . .
H01S H 0.2628 0.0442 0.6068 0.118 Uiso 1 1 calc R . . . .
H01T H 0.1960 0.0541 0.6300 0.118 Uiso 1 1 calc R . . . .
C01L C 0.8214(5) 0.1619(7) 0.9171(6) 0.125(4) Uani 1 1 d . U . . .
H8AA H 0.8072 0.2118 0.9203 0.188 Uiso 1 1 calc GR . . . .
HM H 0.7856 0.1354 0.8835 0.188 Uiso 1 1 calc GR . . . .
HN H 0.8617 0.1614 0.9015 0.188 Uiso 1 1 calc GR . . . .
C01M C 0.4769(3) 0.2803(3) 0.7468(3) 0.0541(13) Uani 1 1 d . U . . .
H01Y H 0.4503 0.2474 0.7110 0.081 Uiso 1 1 calc GR . . . .
HO H 0.4832 0.2590 0.7931 0.081 Uiso 1 1 calc GR . . . .
HP H 0.5206 0.2881 0.7393 0.081 Uiso 1 1 calc GR . . . .
C01Q C 0.5355(5) -0.0913(5) 0.6649(4) 0.092(3) Uani 1 1 d . U . . .
H01H H 0.5664 -0.1322 0.6670 0.110 Uiso 1 1 calc R . . . .
H01I H 0.4979 -0.1085 0.6814 0.110 Uiso 1 1 calc R . . . .
C7 C 0.2578(5) -0.1042(6) 0.5854(4) 0.101(3) Uani 1 1 d . U . . .
H7A H 0.2890 -0.0811 0.5630 0.122 Uiso 1 1 calc R . . . .
H7B H 0.2388 -0.1478 0.5583 0.122 Uiso 1 1 calc R . . . .
C3 C 0.1345(4) 0.3150(5) 0.3933(4) 0.085(2) Uani 1 1 d . U . . .
H3A H 0.1506 0.2661 0.3893 0.128 Uiso 1 1 calc GR . . . .
H3B H 0.1519 0.3480 0.3646 0.128 Uiso 1 1 calc GR . . . .
H3C H 0.0854 0.3154 0.3771 0.128 Uiso 1 1 calc GR . . . .
C2 C 0.9840(8) 0.2335(10) 1.0977(8) 0.214(6) Uani 1 1 d D U . . .
H2A H 0.9598 0.2798 1.0958 0.257 Uiso 1 1 calc R . . . .
H2B H 1.0282 0.2428 1.0906 0.257 Uiso 1 1 calc R . . . .
C1 C 0.9913(7) 0.1929(9) 1.1684(7) 0.175(5) Uani 1 1 d D U . . .
H1A H 1.0101 0.1442 1.1665 0.210 Uiso 1 1 calc R . . . .
H1B H 1.0223 0.2196 1.2074 0.210 Uiso 1 1 calc R . . . .
C4 C 0.9242(8) 0.1868(10) 1.1805(7) 0.211(6) Uani 1 1 d D U . . .
H4A H 0.9279 0.1596 1.2241 0.253 Uiso 1 1 calc R . . . .
H4B H 0.9060 0.2353 1.1848 0.253 Uiso 1 1 calc R . . . .
C5 C 0.8798(7) 0.1481(9) 1.1195(7) 0.181(5) Uani 1 1 d D U . . .
H5A H 0.8958 0.0977 1.1216 0.217 Uiso 1 1 calc R . . . .
H5B H 0.8346 0.1465 1.1259 0.217 Uiso 1 1 calc R . . . .
C6 C 0.8724(6) 0.1751(8) 1.0484(6) 0.150(4) Uani 1 1 d D U . . .
H6 H 0.8504 0.2236 1.0414 0.180 Uiso 1 1 calc R . . . .
C8 C 0.9438(7) 0.1803(11) 1.0450(9) 0.224(6) Uani 1 1 d D U . . .
H8A H 0.9652 0.1322 1.0542 0.268 Uiso 1 1 calc R . . . .
H8B H 0.9435 0.1955 0.9975 0.268 Uiso 1 1 calc R . . . .
C9 C 0.1872(4) 0.3110(4) 0.6025(3) 0.071(3) Uani 0.761(9) 1 d D U . A 1
H9A H 0.2336 0.3266 0.6070 0.085 Uiso 0.761(9) 1 calc R . . A 1
H9B H 0.1624 0.3533 0.6122 0.085 Uiso 0.761(9) 1 calc R . . A 1
C10 C 0.1884(4) 0.2504(5) 0.6576(3) 0.118(4) Uani 0.761(9) 1 d DG U . A 1
H10A H 0.2069 0.2703 0.7053 0.141 Uiso 0.761(9) 1 calc R . . A 1
H10B H 0.2181 0.2108 0.6518 0.141 Uiso 0.761(9) 1 calc R . . A 1
C11 C 0.1164(5) 0.2196(5) 0.6490(4) 0.151(5) Uani 0.761(9) 1 d DG U . A 1
H11A H 0.1194 0.1791 0.6819 0.181 Uiso 0.761(9) 1 calc R . . A 1
H11B H 0.0884 0.2577 0.6608 0.181 Uiso 0.761(9) 1 calc R . . A 1
C12 C 0.0825(4) 0.1927(5) 0.5724(4) 0.154(6) Uani 0.761(9) 1 d DG U . A 1
H12A H 0.1074 0.1504 0.5627 0.185 Uiso 0.761(9) 1 calc R . . A 1
H12B H 0.0361 0.1772 0.5679 0.185 Uiso 0.761(9) 1 calc R . . A 1
C13 C 0.0814(3) 0.2533(5) 0.5173(4) 0.102(4) Uani 0.761(9) 1 d DG U . A 1
H13A H 0.0517 0.2929 0.5231 0.122 Uiso 0.761(9) 1 calc R . . A 1
H13B H 0.0629 0.2334 0.4697 0.122 Uiso 0.761(9) 1 calc R . . A 1
C14 C 0.1533(3) 0.2841(4) 0.5259(3) 0.071(3) Uani 0.761(9) 1 d DG U . A 1
H14 H 0.1806 0.2417 0.5196 0.085 Uiso 0.761(9) 1 calc R . . A 1
C9A C 0.1467(9) 0.3260(7) 0.5864(10) 0.058(6) Uani 0.239(9) 1 d D U . A 2
H9AA H 0.1759 0.3664 0.6092 0.069 Uiso 0.239(9) 1 calc R . . A 2
H9AB H 0.1046 0.3465 0.5559 0.069 Uiso 0.239(9) 1 calc R . . A 2
C10A C 0.1307(10) 0.2775(10) 0.6439(8) 0.060(6) Uani 0.239(9) 1 d DG U . A 2
H10C H 0.1052 0.3061 0.6691 0.072 Uiso 0.239(9) 1 calc R . . A 2
H10D H 0.1731 0.2622 0.6781 0.072 Uiso 0.239(9) 1 calc R . . A 2
C11A C 0.0891(10) 0.2091(10) 0.6109(12) 0.126(11) Uani 0.239(9) 1 d DG U . A 2
H11C H 0.0829 0.1780 0.6487 0.151 Uiso 0.239(9) 1 calc R . . A 2
H11D H 0.0443 0.2243 0.5814 0.151 Uiso 0.239(9) 1 calc R . . A 2
C12A C 0.1249(10) 0.1649(7) 0.5653(10) 0.067(7) Uani 0.239(9) 1 d DG U . A 2
H12C H 0.1670 0.1443 0.5959 0.081 Uiso 0.239(9) 1 calc R . . A 2
H12D H 0.0957 0.1243 0.5425 0.081 Uiso 0.239(9) 1 calc R . . A 2
C13A C 0.1408(10) 0.2133(9) 0.5079(8) 0.066(6) Uani 0.239(9) 1 d DG U . A 2
H13C H 0.0984 0.2287 0.4737 0.079 Uiso 0.239(9) 1 calc R . . A 2
H13D H 0.1663 0.1848 0.4825 0.079 Uiso 0.239(9) 1 calc R . . A 2
C14A C 0.1825(8) 0.2817(9) 0.5408(9) 0.095(8) Uani 0.239(9) 1 d DG U . A 2
H14A H 0.2317 0.2743 0.5615 0.114 Uiso 0.239(9) 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu01 Cl05 2.2744(14) . ?
Cu01 Cl05 2.2744(14) 2_657 ?
Cu01 Cl06 2.2538(12) . ?
Cu01 Cl06 2.2538(12) 2_657 ?
Cu02 Cl08 2.3161(15) . ?
Cu02 Cl08 2.3289(15) 2_657 ?
Cu02 Cl0A 2.2431(17) . ?
Cu02 Cl0E 2.2560(16) . ?
Cu03 Cl07 2.2614(13) . ?
Cu03 Cl09 2.7423(14) . ?
Cu03 Cl0B 2.3115(13) . ?
Cu03 Cl0B 2.3248(14) 2_656 ?
Cu03 Cl0F 2.2493(14) . ?
Cu04 Cl09 2.2459(12) 2_656 ?
Cu04 Cl09 2.2459(12) . ?
Cu04 Cl0D 2.2721(13) 2_656 ?
Cu04 Cl0D 2.2721(13) . ?
Cl08 Cu02 2.3288(15) 2_657 ?
Cl0B Cu03 2.3248(14) 2_656 ?
N00H H00E 0.8900 . ?
N00H H00F 0.8900 . ?
N00H H00G 0.8900 . ?
N00H C00J 1.500(7) . ?
N00I H00M 0.8900 . ?
N00I H00N 0.8900 . ?
N00I H00O 0.8900 . ?
N00I C00N 1.477(7) . ?
C00J H00J 0.9800 . ?
C00J C00Q 1.514(10) . ?
C00J C010 1.493(8) . ?
N00K H00S 0.8900 . ?
N00K H00T 0.8900 . ?
N00K H00U 0.8900 . ?
N00K C012 1.512(6) . ?
N00L H00A 0.8900 . ?
N00L H00B 0.8900 . ?
N00L H00C 0.8900 . ?
N00L C00Y 1.475(7) . ?
N00M H0AA 0.8900 . ?
N00M H 0.8900 . ?
N00M HA 0.8900 . ?
N00M C01A 1.516(7) . ?
C00N H00P 0.9800 . ?
C00N C00P 1.545(9) . ?
C00N C015 1.511(7) . ?
N00O H7AA 0.8900 . ?
N00O HB 0.8900 . ?
N00O HC 0.8900 . ?
N00O C018 1.497(8) . ?
C00P H00R 0.9800 . ?
C00P C017 1.494(11) . ?
C00P C01K 1.534(9) . ?
C00Q H00Q 0.9800 . ?
C00Q C00W 1.531(10) . ?
C00Q C013 1.534(9) . ?
C00R H00H 0.9700 . ?
C00R H00I 0.9700 . ?
C00R C011 1.539(14) . ?
C00R C013 1.546(13) . ?
C00S H00V 0.9700 . ?
C00S H00W 0.9700 . ?
C00S C00T 1.524(7) . ?
C00S C01G 1.508(8) . ?
C00T H00X 0.9800 . ?
C00T C00X 1.493(7) . ?
C00T C012 1.530(7) . ?
C00U H00Z 0.9700 . ?
C00U HD 0.9700 . ?
C00U C00X 1.531(9) . ?
C00U C019 1.520(9) . ?
C00V H1AA 0.9700 . ?
C00V HE 0.9700 . ?
C00V C01C 1.544(11) . ?
C00V C01F 1.543(8) . ?
C00W H00K 0.9700 . ?
C00W H00L 0.9700 . ?
C00W C01Q 1.535(10) . ?
C00X H00 0.9700 . ?
C00X HF 0.9700 . ?
C00Y H00Y 0.9800 . ?
C00Y H00D 0.9800 . ?
C00Y C3 1.504(10) . ?
C00Y C14 1.514(8) . ?
C00Y C14A 1.692(17) . ?
C00Z H2AA 0.9700 . ?
C00Z HG 0.9700 . ?
C00Z C01C 1.498(11) . ?
C00Z C01E 1.518(10) . ?
C010 H01A 0.9600 . ?
C010 H01B 0.9600 . ?
C010 H01C 0.9600 . ?
C011 H01D 0.9700 . ?
C011 H01E 0.9700 . ?
C011 C01Q 1.510(11) . ?
C012 H012 0.9800 . ?
C012 C01M 1.496(7) . ?
C013 H01F 0.9700 . ?
C013 H01G 0.9700 . ?
C014 H01Z 0.9700 . ?
C014 HH 0.9700 . ?
C014 C01E 1.538(9) . ?
C014 C01F 1.498(9) . ?
C015 H01J 0.9600 . ?
C015 H01K 0.9600 . ?
C015 H01L 0.9600 . ?
C017 H01M 0.9700 . ?
C017 H01N 0.9700 . ?
C017 C01J 1.551(12) . ?
C018 H018 0.9800 . ?
C018 C01L 1.556(11) . ?
C018 C6 1.460(14) . ?
C019 H01U 0.9700 . ?
C019 H01V 0.9700 . ?
C019 C01G 1.497(9) . ?
C01A H01 0.9800 . ?
C01A C01F 1.536(9) . ?
C01A C01I 1.523(9) . ?
C01B H01O 0.9700 . ?
C01B H01P 0.9700 . ?
C01B C01K 1.572(14) . ?
C01B C7 1.497(14) . ?
C01C H3AA 0.9700 . ?
C01C HI 0.9700 . ?
C01E H4AA 0.9700 . ?
C01E HJ 0.9700 . ?
C01F H5AA 0.9800 . ?
C01G H01W 0.9700 . ?
C01G H01X 0.9700 . ?
C01I H6AA 0.9600 . ?
C01I HK 0.9600 . ?
C01I HL 0.9600 . ?
C01J H01Q 0.9700 . ?
C01J H01R 0.9700 . ?
C01J C7 1.522(12) . ?
C01K H01S 0.9700 . ?
C01K H01T 0.9700 . ?
C01L H8AA 0.9600 . ?
C01L HM 0.9600 . ?
C01L HN 0.9600 . ?
C01M H01Y 0.9600 . ?
C01M HO 0.9600 . ?
C01M HP 0.9600 . ?
C01Q H01H 0.9700 . ?
C01Q H01I 0.9700 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C1 1.538(13) . ?
C2 C8 1.477(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.466(13) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C5 1.454(12) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.444(12) . ?
C6 H6 0.9800 . ?
C6 C8 1.486(12) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.5382 . ?
C9 C14 1.5383 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C11 1.5390 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.5383 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C13 1.5372 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C14 1.5384 . ?
C14 H14 0.9800 . ?
C9A H9AA 0.9700 . ?
C9A H9AB 0.9700 . ?
C9A C10A 1.5378 . ?
C9A C14A 1.5380 . ?
C10A H10C 0.9700 . ?
C10A H10D 0.9700 . ?
C10A C11A 1.5386 . ?
C11A H11C 0.9700 . ?
C11A H11D 0.9700 . ?
C11A C12A 1.5383 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
C12A C13A 1.5378 . ?
C13A H13C 0.9700 . ?
C13A H13D 0.9700 . ?
C13A C14A 1.5386 . ?
C14A H14A 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
Cl05 Cu01 Cl05 142.59(9) . 2_657 ?
Cl06 Cu01 Cl05 94.26(5) 2_657 2_657 ?
Cl06 Cu01 Cl05 94.26(5) . . ?
Cl06 Cu01 Cl05 96.51(5) . 2_657 ?
Cl06 Cu01 Cl05 96.51(5) 2_657 . ?
Cl06 Cu01 Cl06 145.98(8) 2_657 . ?
Cl08 Cu02 Cl08 83.09(6) . 2_657 ?
Cl0A Cu02 Cl08 173.36(7) . 2_657 ?
Cl0A Cu02 Cl08 91.85(6) . . ?
Cl0A Cu02 Cl0E 93.15(7) . . ?
Cl0E Cu02 Cl08 167.49(7) . . ?
Cl0E Cu02 Cl08 90.97(6) . 2_657 ?
Cl07 Cu03 Cl09 94.46(5) . . ?
Cl07 Cu03 Cl0B 92.15(5) . 2_656 ?
Cl07 Cu03 Cl0B 167.80(6) . . ?
Cl0B Cu03 Cl09 93.88(5) 2_656 . ?
Cl0B Cu03 Cl09 96.94(5) . . ?
Cl0B Cu03 Cl0B 82.76(5) . 2_656 ?
Cl0F Cu03 Cl07 92.43(5) . . ?
Cl0F Cu03 Cl09 92.93(5) . . ?
Cl0F Cu03 Cl0B 91.33(5) . . ?
Cl0F Cu03 Cl0B 171.47(6) . 2_656 ?
Cl09 Cu04 Cl09 148.17(8) 2_656 . ?
Cl09 Cu04 Cl0D 95.17(5) 2_656 2_656 ?
Cl09 Cu04 Cl0D 94.47(5) . 2_656 ?
Cl09 Cu04 Cl0D 94.47(5) 2_656 . ?
Cl09 Cu04 Cl0D 95.17(5) . . ?
Cl0D Cu04 Cl0D 144.30(10) 2_656 . ?
Cu02 Cl08 Cu02 96.49(6) . 2_657 ?
Cu04 Cl09 Cu03 97.03(5) . . ?
Cu03 Cl0B Cu03 97.19(5) . 2_656 ?
H00E N00H H00F 109.5 . . ?
H00E N00H H00G 109.5 . . ?
H00F N00H H00G 109.5 . . ?
C00J N00H H00E 109.5 . . ?
C00J N00H H00F 109.5 . . ?
C00J N00H H00G 109.5 . . ?
H00M N00I H00N 109.5 . . ?
H00M N00I H00O 109.5 . . ?
H00N N00I H00O 109.5 . . ?
C00N N00I H00M 109.5 . . ?
C00N N00I H00N 109.5 . . ?
C00N N00I H00O 109.5 . . ?
N00H C00J H00J 106.8 . . ?
N00H C00J C00Q 109.8(5) . . ?
C00Q C00J H00J 106.8 . . ?
C010 C00J N00H 107.8(5) . . ?
C010 C00J H00J 106.8 . . ?
C010 C00J C00Q 118.3(5) . . ?
H00S N00K H00T 109.5 . . ?
H00S N00K H00U 109.5 . . ?
H00T N00K H00U 109.5 . . ?
C012 N00K H00S 109.5 . . ?
C012 N00K H00T 109.5 . . ?
C012 N00K H00U 109.5 . . ?
H00A N00L H00B 109.5 . . ?
H00A N00L H00C 109.5 . . ?
H00B N00L H00C 109.5 . . ?
C00Y N00L H00A 109.5 . . ?
C00Y N00L H00B 109.5 . . ?
C00Y N00L H00C 109.5 . . ?
H0AA N00M H 109.5 . . ?
H0AA N00M HA 109.5 . . ?
H N00M HA 109.5 . . ?
C01A N00M H0AA 109.5 . . ?
C01A N00M H 109.5 . . ?
C01A N00M HA 109.5 . . ?
N00I C00N H00P 106.2 . . ?
N00I C00N C00P 110.2(5) . . ?
N00I C00N C015 109.0(4) . . ?
C00P C00N H00P 106.2 . . ?
C015 C00N H00P 106.2 . . ?
C015 C00N C00P 118.3(5) . . ?
H7AA N00O HB 109.5 . . ?
H7AA N00O HC 109.5 . . ?
HB N00O HC 109.5 . . ?
C018 N00O H7AA 109.5 . . ?
C018 N00O HB 109.5 . . ?
C018 N00O HC 109.5 . . ?
C00N C00P H00R 107.5 . . ?
C017 C00P C00N 113.7(6) . . ?
C017 C00P H00R 107.5 . . ?
C017 C00P C01K 110.3(7) . . ?
C01K C00P C00N 110.2(6) . . ?
C01K C00P H00R 107.5 . . ?
C00J C00Q H00Q 107.0 . . ?
C00J C00Q C00W 114.0(5) . . ?
C00J C00Q C013 110.6(6) . . ?
C00W C00Q H00Q 107.0 . . ?
C00W C00Q C013 110.8(6) . . ?
C013 C00Q H00Q 107.0 . . ?
H00H C00R H00I 108.0 . . ?
C011 C00R H00H 109.3 . . ?
C011 C00R H00I 109.3 . . ?
C011 C00R C013 111.5(7) . . ?
C013 C00R H00H 109.3 . . ?
C013 C00R H00I 109.3 . . ?
H00V C00S H00W 107.7 . . ?
C00T C00S H00V 108.9 . . ?
C00T C00S H00W 108.9 . . ?
C01G C00S H00V 108.9 . . ?
C01G C00S H00W 108.9 . . ?
C01G C00S C00T 113.2(5) . . ?
C00S C00T H00X 107.1 . . ?
C00S C00T C012 110.6(4) . . ?
C00X C00T C00S 110.0(5) . . ?
C00X C00T H00X 107.1 . . ?
C00X C00T C012 114.4(4) . . ?
C012 C00T H00X 107.1 . . ?
H00Z C00U HD 108.1 . . ?
C00X C00U H00Z 109.5 . . ?
C00X C00U HD 109.5 . . ?
C019 C00U H00Z 109.5 . . ?
C019 C00U HD 109.5 . . ?
C019 C00U C00X 110.6(6) . . ?
H1AA C00V HE 108.0 . . ?
C01C C00V H1AA 109.4 . . ?
C01C C00V HE 109.4 . . ?
C01F C00V H1AA 109.4 . . ?
C01F C00V HE 109.4 . . ?
C01F C00V C01C 111.2(6) . . ?
C00Q C00W H00K 109.4 . . ?
C00Q C00W H00L 109.4 . . ?
C00Q C00W C01Q 111.1(6) . . ?
H00K C00W H00L 108.0 . . ?
C01Q C00W H00K 109.4 . . ?
C01Q C00W H00L 109.4 . . ?
C00T C00X C00U 111.7(5) . . ?
C00T C00X H00 109.3 . . ?
C00T C00X HF 109.3 . . ?
C00U C00X H00 109.3 . . ?
C00U C00X HF 109.3 . . ?
H00 C00X HF 107.9 . . ?
N00L C00Y H00Y 107.8 . . ?
N00L C00Y H00D 111.1 . . ?
N00L C00Y C3 107.6(5) . . ?
N00L C00Y C14 108.4(5) . . ?
N00L C00Y C14A 88.4(6) . . ?
C3 C00Y H00Y 107.8 . . ?
C3 C00Y H00D 111.1 . . ?
C3 C00Y C14 117.2(5) . . ?
C3 C00Y C14A 124.8(8) . . ?
C14 C00Y H00Y 107.8 . . ?
C14A C00Y H00D 111.1 . . ?
H2AA C00Z HG 108.1 . . ?
C01C C00Z H2AA 109.6 . . ?
C01C C00Z HG 109.6 . . ?
C01C C00Z C01E 110.2(6) . . ?
C01E C00Z H2AA 109.6 . . ?
C01E C00Z HG 109.6 . . ?
C00J C010 H01A 109.5 . . ?
C00J C010 H01B 109.5 . . ?
C00J C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
C00R C011 H01D 109.8 . . ?
C00R C011 H01E 109.8 . . ?
H01D C011 H01E 108.3 . . ?
C01Q C011 C00R 109.3(8) . . ?
C01Q C011 H01D 109.8 . . ?
C01Q C011 H01E 109.8 . . ?
N00K C012 C00T 110.0(4) . . ?
N00K C012 H012 108.0 . . ?
C00T C012 H012 108.0 . . ?
C01M C012 N00K 108.1(4) . . ?
C01M C012 C00T 114.5(4) . . ?
C01M C012 H012 108.0 . . ?
C00Q C013 C00R 110.2(7) . . ?
C00Q C013 H01F 109.6 . . ?
C00Q C013 H01G 109.6 . . ?
C00R C013 H01F 109.6 . . ?
C00R C013 H01G 109.6 . . ?
H01F C013 H01G 108.1 . . ?
H01Z C014 HH 107.7 . . ?
C01E C014 H01Z 108.8 . . ?
C01E C014 HH 108.8 . . ?
C01F C014 H01Z 108.8 . . ?
C01F C014 HH 108.8 . . ?
C01F C014 C01E 113.8(5) . . ?
C00N C015 H01J 109.5 . . ?
C00N C015 H01K 109.5 . . ?
C00N C015 H01L 109.5 . . ?
H01J C015 H01K 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C00P C017 H01M 109.7 . . ?
C00P C017 H01N 109.7 . . ?
C00P C017 C01J 109.8(7) . . ?
H01M C017 H01N 108.2 . . ?
C01J C017 H01M 109.7 . . ?
C01J C017 H01N 109.7 . . ?
N00O C018 H018 108.7 . . ?
N00O C018 C01L 107.7(6) . . ?
C01L C018 H018 108.7 . . ?
C6 C018 N00O 111.8(8) . . ?
C6 C018 H018 108.7 . . ?
C6 C018 C01L 111.2(9) . . ?
C00U C019 H01U 109.3 . . ?
C00U C019 H01V 109.3 . . ?
H01U C019 H01V 107.9 . . ?
C01G C019 C00U 111.7(6) . . ?
C01G C019 H01U 109.3 . . ?
C01G C019 H01V 109.3 . . ?
N00M C01A H01 108.4 . . ?
N00M C01A C01F 110.0(5) . . ?
N00M C01A C01I 107.0(5) . . ?
C01F C01A H01 108.4 . . ?
C01I C01A H01 108.4 . . ?
C01I C01A C01F 114.6(5) . . ?
H01O C01B H01P 108.0 . . ?
C01K C01B H01O 109.5 . . ?
C01K C01B H01P 109.5 . . ?
C7 C01B H01O 109.5 . . ?
C7 C01B H01P 109.5 . . ?
C7 C01B C01K 110.9(7) . . ?
C00V C01C H3AA 109.2 . . ?
C00V C01C HI 109.2 . . ?
C00Z C01C C00V 111.9(6) . . ?
C00Z C01C H3AA 109.2 . . ?
C00Z C01C HI 109.2 . . ?
H3AA C01C HI 107.9 . . ?
C00Z C01E C014 111.4(6) . . ?
C00Z C01E H4AA 109.3 . . ?
C00Z C01E HJ 109.3 . . ?
C014 C01E H4AA 109.3 . . ?
C014 C01E HJ 109.3 . . ?
H4AA C01E HJ 108.0 . . ?
C00V C01F H5AA 107.5 . . ?
C014 C01F C00V 111.4(6) . . ?
C014 C01F C01A 112.7(5) . . ?
C014 C01F H5AA 107.5 . . ?
C01A C01F C00V 110.0(5) . . ?
C01A C01F H5AA 107.5 . . ?
C00S C01G H01W 109.4 . . ?
C00S C01G H01X 109.4 . . ?
C019 C01G C00S 111.2(5) . . ?
C019 C01G H01W 109.4 . . ?
C019 C01G H01X 109.4 . . ?
H01W C01G H01X 108.0 . . ?
C01A C01I H6AA 109.5 . . ?
C01A C01I HK 109.5 . . ?
C01A C01I HL 109.5 . . ?
H6AA C01I HK 109.5 . . ?
H6AA C01I HL 109.5 . . ?
HK C01I HL 109.5 . . ?
C017 C01J H01Q 109.5 . . ?
C017 C01J H01R 109.5 . . ?
H01Q C01J H01R 108.0 . . ?
C7 C01J C017 110.9(8) . . ?
C7 C01J H01Q 109.5 . . ?
C7 C01J H01R 109.5 . . ?
C00P C01K C01B 108.0(8) . . ?
C00P C01K H01S 110.1 . . ?
C00P C01K H01T 110.1 . . ?
C01B C01K H01S 110.1 . . ?
C01B C01K H01T 110.1 . . ?
H01S C01K H01T 108.4 . . ?
C018 C01L H8AA 109.5 . . ?
C018 C01L HM 109.5 . . ?
C018 C01L HN 109.5 . . ?
H8AA C01L HM 109.5 . . ?
H8AA C01L HN 109.5 . . ?
HM C01L HN 109.5 . . ?
C012 C01M H01Y 109.5 . . ?
C012 C01M HO 109.5 . . ?
C012 C01M HP 109.5 . . ?
H01Y C01M HO 109.5 . . ?
H01Y C01M HP 109.5 . . ?
HO C01M HP 109.5 . . ?
C00W C01Q H01H 109.6 . . ?
C00W C01Q H01I 109.6 . . ?
C011 C01Q C00W 110.4(7) . . ?
C011 C01Q H01H 109.6 . . ?
C011 C01Q H01I 109.6 . . ?
H01H C01Q H01I 108.1 . . ?
C01B C7 C01J 106.7(9) . . ?
C01B C7 H7A 110.4 . . ?
C01B C7 H7B 110.4 . . ?
C01J C7 H7A 110.4 . . ?
C01J C7 H7B 110.4 . . ?
H7A C7 H7B 108.6 . . ?
C00Y C3 H3A 109.5 . . ?
C00Y C3 H3B 109.5 . . ?
C00Y C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
H2A C2 H2B 109.3 . . ?
C1 C2 H2A 111.4 . . ?
C1 C2 H2B 111.4 . . ?
C8 C2 H2A 111.4 . . ?
C8 C2 H2B 111.4 . . ?
C8 C2 C1 101.7(13) . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
C4 C1 C2 109.5(12) . . ?
C4 C1 H1A 109.8 . . ?
C4 C1 H1B 109.8 . . ?
C1 C4 H4A 110.3 . . ?
C1 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
C5 C4 C1 107.1(13) . . ?
C5 C4 H4A 110.3 . . ?
C5 C4 H4B 110.3 . . ?
C4 C5 H5A 107.4 . . ?
C4 C5 H5B 107.4 . . ?
H5A C5 H5B 107.0 . . ?
C6 C5 C4 119.6(11) . . ?
C6 C5 H5A 107.4 . . ?
C6 C5 H5B 107.4 . . ?
C018 C6 H6 110.8 . . ?
C018 C6 C8 106.2(12) . . ?
C5 C6 C018 114.3(11) . . ?
C5 C6 H6 110.8 . . ?
C5 C6 C8 103.7(12) . . ?
C8 C6 H6 110.8 . . ?
C2 C8 C6 111.4(14) . . ?
C2 C8 H8A 109.3 . . ?
C2 C8 H8B 109.3 . . ?
C6 C8 H8A 109.3 . . ?
C6 C8 H8B 109.3 . . ?
H8A C8 H8B 108.0 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
C10 C9 C14 111.5 . . ?
C14 C9 H9A 109.3 . . ?
C14 C9 H9B 109.3 . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
C9 C10 C11 111.4 . . ?
H10A C10 H10B 108.0 . . ?
C11 C10 H10A 109.3 . . ?
C11 C10 H10B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C12 C11 C10 111.5 . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C11 C12 H12A 109.3 . . ?
C11 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 C11 111.5 . . ?
C13 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
C12 C13 H13A 109.3 . . ?
C12 C13 H13B 109.3 . . ?
C12 C13 C14 111.5 . . ?
H13A C13 H13B 108.0 . . ?
C14 C13 H13A 109.3 . . ?
C14 C13 H13B 109.3 . . ?
C00Y C14 C9 112.9(4) . . ?
C00Y C14 C13 115.5(5) . . ?
C00Y C14 H14 105.3 . . ?
C9 C14 C13 111.5 . . ?
C9 C14 H14 105.3 . . ?
C13 C14 H14 105.3 . . ?
H9AA C9A H9AB 108.0 . . ?
C10A C9A H9AA 109.3 . . ?
C10A C9A H9AB 109.3 . . ?
C10A C9A C14A 111.5 . . ?
C14A C9A H9AA 109.3 . . ?
C14A C9A H9AB 109.3 . . ?
C9A C10A H10C 109.3 . . ?
C9A C10A H10D 109.3 . . ?
C9A C10A C11A 111.5 . . ?
H10C C10A H10D 108.0 . . ?
C11A C10A H10C 109.3 . . ?
C11A C10A H10D 109.3 . . ?
C10A C11A H11C 109.3 . . ?
C10A C11A H11D 109.3 . . ?
H11C C11A H11D 108.0 . . ?
C12A C11A C10A 111.5 . . ?
C12A C11A H11C 109.3 . . ?
C12A C11A H11D 109.3 . . ?
C11A C12A H12C 109.3 . . ?
C11A C12A H12D 109.3 . . ?
H12C C12A H12D 108.0 . . ?
C13A C12A C11A 111.5 . . ?
C13A C12A H12C 109.3 . . ?
C13A C12A H12D 109.3 . . ?
C12A C13A H13C 109.3 . . ?
C12A C13A H13D 109.3 . . ?
C12A C13A C14A 111.4 . . ?
H13C C13A H13D 108.0 . . ?
C14A C13A H13C 109.3 . . ?
C14A C13A H13D 109.3 . . ?
C00Y C14A H14A 116.0 . . ?
C9A C14A C00Y 94.7(10) . . ?
C9A C14A C13A 111.5 . . ?
C9A C14A H14A 116.0 . . ?
C13A C14A C00Y 99.4(10) . . ?
C13A C14A H14A 116.0 . . ?

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
N00H C00J C00Q C00W -61.4(7) . . . . ?
N00H C00J C00Q C013 172.9(5) . . . . ?
N00I C00N C00P C017 -64.7(7) . . . . ?
N00I C00N C00P C01K 170.9(6) . . . . ?
C00J C00Q C00W C01Q 178.2(6) . . . . ?
C00J C00Q C013 C00R -178.1(6) . . . . ?
N00L C00Y C14 C9 51.1(6) . . . . ?
N00L C00Y C14 C13 -179.0(5) . . . . ?
N00L C00Y C14A C9A 110.9(6) . . . . ?
N00L C00Y C14A C13A -136.3(6) . . . . ?
N00M C01A C01F C00V 179.9(5) . . . . ?
N00M C01A C01F C014 54.9(7) . . . . ?
C00N C00P C017 C01J 177.4(7) . . . . ?
C00N C00P C01K C01B -175.6(7) . . . . ?
N00O C018 C6 C5 50.9(15) . . . . ?
N00O C018 C6 C8 164.6(10) . . . . ?
C00P C017 C01J C7 60.2(13) . . . . ?
C00Q C00W C01Q C011 58.8(10) . . . . ?
C00R C011 C01Q C00W -59.0(10) . . . . ?
C00S C00T C00X C00U 55.3(7) . . . . ?
C00S C00T C012 N00K 179.2(4) . . . . ?
C00S C00T C012 C01M -58.9(6) . . . . ?
C00T C00S C01G C019 53.8(7) . . . . ?
C00U C019 C01G C00S -53.9(8) . . . . ?
C00W C00Q C013 C00R 54.5(8) . . . . ?
C00X C00T C012 N00K 54.2(6) . . . . ?
C00X C00T C012 C01M 176.1(5) . . . . ?
C00X C00U C019 C01G 55.3(8) . . . . ?
C010 C00J C00Q C00W 62.9(7) . . . . ?
C010 C00J C00Q C013 -62.8(7) . . . . ?
C011 C00R C013 C00Q -56.1(9) . . . . ?
C012 C00T C00X C00U -179.5(5) . . . . ?
C013 C00Q C00W C01Q -56.2(8) . . . . ?
C013 C00R C011 C01Q 58.4(10) . . . . ?
C015 C00N C00P C017 61.5(8) . . . . ?
C015 C00N C00P C01K -62.8(8) . . . . ?
C017 C00P C01K C01B 58.0(10) . . . . ?
C017 C01J C7 C01B -61.0(13) . . . . ?
C018 C6 C8 C2 176.8(13) . . . . ?
C019 C00U C00X C00T -56.6(7) . . . . ?
C01C C00V C01F C014 -51.2(8) . . . . ?
C01C C00V C01F C01A -176.8(6) . . . . ?
C01C C00Z C01E C014 55.7(8) . . . . ?
C01E C00Z C01C C00V -58.0(8) . . . . ?
C01E C014 C01F C00V 50.6(8) . . . . ?
C01E C014 C01F C01A 174.8(6) . . . . ?
C01F C00V C01C C00Z 55.9(9) . . . . ?
C01F C014 C01E C00Z -53.2(8) . . . . ?
C01G C00S C00T C00X -54.4(7) . . . . ?
C01G C00S C00T C012 178.2(5) . . . . ?
C01I C01A C01F C00V -59.6(8) . . . . ?
C01I C01A C01F C014 175.5(6) . . . . ?
C01K C00P C017 C01J -58.2(9) . . . . ?
C01K C01B C7 C01J 61.9(11) . . . . ?
C01L C018 C6 C5 171.4(11) . . . . ?
C01L C018 C6 C8 -74.9(13) . . . . ?
C7 C01B C01K C00P -61.1(11) . . . . ?
C3 C00Y C14 C9 173.0(6) . . . . ?
C3 C00Y C14 C13 -57.0(7) . . . . ?
C3 C00Y C14A C9A -138.7(8) . . . . ?
C3 C00Y C14A C13A -25.9(9) . . . . ?
C2 C1 C4 C5 57.9(19) . . . . ?
C1 C2 C8 C6 70.3(19) . . . . ?
C1 C4 C5 C6 -54(2) . . . . ?
C4 C5 C6 C018 169.0(14) . . . . ?
C4 C5 C6 C8 54(2) . . . . ?
C5 C6 C8 C2 -62.4(19) . . . . ?
C8 C2 C1 C4 -67.0(19) . . . . ?
C9 C10 C11 C12 54.7 . . . . ?
C10 C9 C14 C00Y -173.3(6) . . . . ?
C10 C9 C14 C13 54.7 . . . . ?
C10 C11 C12 C13 -54.7 . . . . ?
C11 C12 C13 C14 54.7 . . . . ?
C12 C13 C14 C00Y 174.7(6) . . . . ?
C12 C13 C14 C9 -54.7 . . . . ?
C14 C00Y C14A C9A -64.8(17) . . . . ?
C14 C00Y C14A C13A 48.0(16) . . . . ?
C14 C9 C10 C11 -54.7 . . . . ?
C9A C10A C11A C12A 54.7 . . . . ?
C10A C9A C14A C00Y 156.7(11) . . . . ?
C10A C9A C14A C13A 54.7 . . . . ?
C10A C11A C12A C13A -54.7 . . . . ?
C11A C12A C13A C14A 54.7 . . . . ?
C12A C13A C14A C00Y -153.6(10) . . . . ?
C12A C13A C14A C9A -54.7 . . . . ?
C14A C00Y C14 C9 55.6(19) . . . . ?
C14A C00Y C14 C13 -174(2) . . . . ?
C14A C9A C10A C11A -54.6 . . . . ?


_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 1.468
_oxdiff_exptl_absorpt_empirical_full_min 0.655
