# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2023

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

data_u105
_database_code_depnum_ccdc_archive 'CCDC 2218017'
loop_
_audit_author_name
_audit_author_address
'Sabine Stempfhuber'
;University Regensburg
Germany
;
_audit_update_record             
;
2022-11-07 deposited with the CCDC.	2022-12-22 downloaded from the CCDC.
;
_audit_creation_date             2021-10-13
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
michela.marcon@chemie-uni-regensburg.de
sabine.stempfhuber@ur.de
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H36 Cl4 Cu2 N8, [+ solvents]'
_chemical_formula_sum            'C38 H36 Cl4 Cu2 N8'
_chemical_formula_weight         873.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C38 H36 Cl4 Cu2 N8'
_chemical_oxdiff_usercomment     Marcon_Koenig_mm239
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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.44092(4)
_cell_length_b                   11.74337(5)
_cell_length_c                   22.12241(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.1219(4)
_cell_angle_gamma                90
_cell_volume                     2414.498(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53742
_cell_measurement_temperature    123.01(10)
_cell_measurement_theta_max      74.5170
_cell_measurement_theta_min      3.9160
_shelx_estimated_absorpt_T_max   0.688
_shelx_estimated_absorpt_T_min   0.511
_exptl_absorpt_coefficient_mu    3.373
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.83a (Rigaku Oxford Diffraction, 2020)
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            'clear green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             892
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 -6 0.0792
6 0 0 0.0945
0 -7 -3 0.0932
0 7 -5 0.0953
2 -2 -14 0.0439
0 0 14 0.0418
3 6 4 0.1068
5 2 4 0.1024
-5 4 -1 0.1162
-3 7 2 0.1217
0 -5 10 0.0862

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.12
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
-5.1153 -0.0031 -5.6768 0.9931 0.0811 -0.0842
6.0508 -0.4454 -0.4197 -0.9176 0.3210 0.2342
0.2193 -7.4963 -2.6095 0.1573 -0.0612 0.9856
-0.2438 7.1449 -4.7893 0.1116 0.4959 -0.8612
1.9101 -1.5672 -13.9029 0.2140 0.8890 0.4049
-0.4978 -0.2049 14.2908 -0.4232 -0.8945 -0.1439
2.5636 6.3664 3.9971 -0.6228 0.0851 -0.7778
5.2909 2.2971 3.5426 -0.9757 0.1271 -0.1786
-4.9712 4.2288 -0.5557 0.7343 -0.0909 -0.6727
-2.7063 6.8324 1.6641 0.2704 -0.0292 -0.9623
0.4357 -5.1217 10.2397 -0.3601 -0.7531 0.5507

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_av_unetI/netI     0.0078
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76090
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.994
_diffrn_reflns_theta_min         4.060
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     27.00  52.00   0.50    0.15    --   20.00  75.00 -30.56   50
  2  ω     41.00  66.00   0.50    0.15    --   36.00  77.00 -16.19   50
  3  ω     43.00  68.00   0.50    0.15    --   36.00  74.00 -31.31   50
  4  ω     44.00  69.00   0.50    0.15    --   36.00  73.00 -37.98   50
  5  ω     30.00  55.00   0.50    0.15    --   24.00  76.00 -61.61   50
  6  ω     29.00  54.00   0.50    0.15    --   24.00  77.00 -88.86   50
  7  ω     38.00  63.00   0.50    0.15    --   32.00  76.00-121.78   50
  8  ω     48.00  73.00   0.50    0.15    --   40.00  73.00 -84.67   50
  9  ω     56.00  81.00   0.50    0.15    --   48.00  72.00-101.13   50
 10  ω     44.00  69.00   0.50    0.15    --   36.00  73.00 -62.71   50
 11  ω     54.00  79.00   0.50    0.15    --   44.00  70.00 -88.64   50
 12  ω     44.00  69.00   0.50    0.15    --   36.00  72.00 -46.07   50
 13  ω     44.00  69.00   0.50    0.15    --   36.00  72.00 -21.65   50
 14  ω     48.00  73.00   0.50    0.15    --   40.00  72.00 -12.05   50
 15  ω     57.00  82.00   0.50    0.15    --   48.00  71.00   2.91   50
 16  ω     58.00  83.00   0.50    0.15    --   48.00  67.00 -11.33   50
 17  ω     58.00  83.00   0.50    0.15    --   48.00  68.00 -90.77   50
 18  ω     60.00  85.00   0.50    0.15    --   48.00  60.00 -57.02   50
 19  ω     51.00  76.00   0.50    0.15    --   40.00  62.00 -36.97   50
 20  ω     56.00  81.00   0.50    0.15    --   44.00  60.00 -26.46   50
 21  ω     56.00  81.00   0.50    0.15    --   44.00  61.00 -17.47   50
 22  ω    -56.00 -31.00   0.50    0.15    --  -72.00  51.00-138.09   50
 23  ω    -84.00 -31.00   0.50    0.15    --  -66.64 125.00 -30.00  106
 24  ω    -24.00   1.00   0.50    0.15    --  -24.00  86.00 -35.26   50
 25  ω     84.00 110.00   0.50    0.15    --   77.25  78.00 -17.40   52
 26  ω     75.00 100.00   0.50    0.15    --   68.00  75.00 -70.04   50
 27  ω     72.00  97.00   0.50    0.15    --   64.00  73.00 -73.12   50
 28  ω     68.00  93.00   0.50    0.15    --   60.00  72.00 -66.05   50
 29  ω     74.00  99.00   0.50    0.15    --   68.00  76.00 -94.31   50
 30  ω     68.00  93.00   0.50    0.15    --   60.00  72.00-123.28   50
 31  ω     75.00 100.00   0.50    0.15    --   68.00  75.00-134.09   50
 32  ω     66.00  91.00   0.50    0.15    --   56.00  70.00-112.27   50
 33  ω     70.00  95.00   0.50    0.15    --   60.00  70.00-114.50   50
 34  ω     88.00 113.00   0.50    0.15    --   77.25  65.00-147.68   50
 35  ω     88.00 113.00   0.50    0.15    --   77.25  66.00-105.40   50
 36  ω     88.00 113.00   0.50    0.15    --   77.25  64.00-173.57   50
 37  ω     88.00 113.00   0.50    0.15    --   77.25  65.00 -95.58   50
 38  ω     88.00 113.00   0.50    0.15    --   77.25  65.00 -80.81   50
 39  ω     67.00  92.00   0.50    0.15    --   56.00  62.00 -90.47   50
 40  ω     64.00  89.00   0.50    0.15    --   52.00  60.00 -71.69   50
 41  ω     68.00  93.00   0.50    0.15    --   56.00  61.00  -9.16   50
 42  ω     67.00  92.00   0.50    0.15    --   56.00  62.00  -5.25   50
 43  ω     64.00  89.00   0.50    0.15    --   56.00  72.00   1.11   50
 44  ω     68.00  93.00   0.50    0.15    --   56.00  59.00 -21.97   50
 45  ω     92.00 117.00   0.50    0.15    --   77.25  54.00-110.67   50
 46  ω     93.00 118.00   0.50    0.15    --   77.25  40.00-126.62   50
 47  ω     68.00  93.00   0.50    0.15    --   56.00  59.00 -74.05   50
 48  ω     93.00 118.00   0.50    0.15    --   77.25  39.00-147.34   50
 49  ω     92.00 117.00   0.50    0.15    --   77.25  38.00 -61.87   50
 50  ω     96.00 122.00   0.50    0.15    --   77.25  39.00 -46.66   52
 51  ω     89.00 121.00   0.50    0.15    --   77.25  36.00 -13.92   64
 52  ω     92.00 119.00   0.50    0.15    --   77.25  38.00  83.72   54
 53  ω     79.00 105.00   0.50    0.15    --   77.25  26.00 131.19   52
 54  ω     90.00 119.00   0.50    0.15    --   77.25  53.00  43.74   58
 55  ω     64.00  89.00   0.50    0.15    --   52.00  58.00 -18.84   50
 56  ω     92.00 119.00   0.50    0.15    --   76.72  15.00-150.00   54
 57  ω     52.00  77.00   0.50    0.15    --   76.72  15.00-150.00   50
 58  ω     60.00  86.00   0.50    0.15    --   76.72  19.00-163.00   52
 59  ω     61.00  86.00   0.50    0.15    --   72.87  19.00-163.00   50
 60  ω     42.00  91.00   0.50    0.15    --   76.72   0.00-150.00   98
 61  ω     47.00 103.00   0.50    0.15    --   64.77  19.00-163.00  112
 62  ω     71.00 113.00   0.50    0.15    --   76.72  15.00 -30.00   84
 63  ω     58.00 102.00   0.50    0.15    --   76.72   0.00 -30.00   88
 64  ω     68.00 111.00   0.50    0.15    --   76.72  15.00  30.00   86
 65  ω     40.00  74.00   0.50    0.15    --   77.25  -3.00  49.37   68
 66  ω     51.00  81.00   0.50    0.15    --   77.25  -4.00 111.03   60
 67  ω     -5.00  20.00   0.50    0.15    --    4.00  99.00-112.80   50
 68  ω     40.00  71.00   0.50    0.15    --   77.25  -4.00 -97.84   62
 69  ω     37.00  65.00   0.50    0.15    --   77.25 -57.00-158.71   56
 70  ω     26.00  73.00   0.50    0.15    --   64.77-125.00 -30.00   94
 71  ω     23.00  79.00   0.50    0.15    --   64.77-125.00  90.00  112
 72  ω     38.00  63.00   0.50    0.15    --   76.72-125.00  90.00   50
 73  ω     55.00  96.00   0.50    0.15    --   76.72-125.00 120.00   82
 74  ω     27.00  90.00   0.50    0.15    --   64.77-125.00   0.00  126
 75  ω     58.00  84.00   0.50    0.15    --   72.87-125.00 -30.00   52
 76  ω     36.00  62.00   0.50    0.15    --   64.77-125.00-150.00   52
 77  ω     43.00  88.00   0.50    0.15    --   76.72-125.00 -90.00   90
 78  ω     55.00 103.00   0.50    0.15    --   76.72-125.00 -60.00   96
 79  ω     46.00 103.00   0.50    0.15    --   76.72-125.00-120.00  114
 80  ω     39.00 103.00   0.50    0.15    --   76.72-125.00 -30.00  128
 81  ω     42.00 103.00   0.50    0.15    --   76.72-125.00   0.00  122
 82  ω     46.00 100.00   0.50    0.15    --   76.72-125.00  60.00  108
 83  ω     39.00  83.00   0.50    0.15    --   77.25-120.00 121.27   88
 84  ω     35.00  60.00   0.50    0.15    --   76.72-125.00 150.00   50
 85  ω     51.00  76.00   0.50    0.15    --   77.25 -92.00 134.33   50
 86  ω     35.00  72.00   0.50    0.15    --   77.25-120.00  99.92   74
 87  ω     44.00 101.00   0.50    0.15    --   77.25-119.00  24.00  114
 88  ω     40.00  75.00   0.50    0.15    --   77.25-104.00 -37.51   70
 89  ω    -84.00 -59.00   0.50    0.15    --  -48.00 -69.00 -43.98   50
 90  ω    -84.00 -58.00   0.50    0.15    --  -48.00 -70.00 -38.83   52
 91  ω    -76.00 -51.00   0.50    0.15    --  -40.00 -70.00 -92.14   50
 92  ω    -80.00 -55.00   0.50    0.15    --  -44.00 -71.00-127.00   50
 93  ω    -74.00 -48.00   0.50    0.15    --  -40.00 -72.00-109.87   52
 94  ω   -106.00 -81.00   0.50    0.15    --  -73.25 -77.00 -23.38   50
 95  ω   -105.00 -79.00   0.50    0.15    --  -73.25 -76.00   0.90   52
 96  ω   -106.00 -81.00   0.50    0.15    --  -73.25 -77.00 -52.31   50
 97  ω   -105.00 -79.00   0.50    0.15    --  -72.00 -76.00 -62.41   52
 98  ω   -104.00 -78.00   0.50    0.15    --  -72.00 -76.00 -35.80   52
 99  ω   -105.00 -79.00   0.50    0.15    --  -73.25 -76.00 -42.77   52
100  ω   -105.00 -79.00   0.50    0.15    --  -73.25 -76.00 -75.25   52
101  ω   -104.00 -78.00   0.50    0.15    --  -72.00 -76.00 -39.98   52
102  ω   -107.00 -80.00   0.50    0.15    --  -73.25 -76.00 -49.27   54
103  ω   -107.00 -80.00   0.50    0.15    --  -73.25 -75.00 -46.11   54
104  ω   -106.00 -79.00   0.50    0.15    --  -73.25 -76.00 -98.35   54
105  ω   -104.00 -78.00   0.50    0.15    --  -73.25 -77.00-127.06   52
106  ω   -105.00 -79.00   0.50    0.15    --  -73.25 -76.00-122.83   52
107  ω   -107.00 -80.00   0.50    0.15    --  -73.25 -74.00-113.60   54
108  ω   -107.00 -82.00   0.50    0.15    --  -73.25 -75.00-104.46   50
109  ω   -109.00 -84.00   0.50    0.15    --  -73.25 -71.00 -95.67   50
110  ω    -98.00 -72.00   0.50    0.15    --  -64.00 -72.00 -67.33   52
111  ω    -98.00 -73.00   0.50    0.15    --  -64.00 -71.00 -17.46   50
112  ω   -105.00 -80.00   0.50    0.15    --  -73.25 -75.00 -19.34   50
113  ω    -92.00 -67.00   0.50    0.15    --  -56.00 -70.00 -18.81   50
114  ω   -106.00 -80.00   0.50    0.15    --  -72.00 -73.00 -15.79   52
115  ω    -96.00 -71.00   0.50    0.15    --  -60.00 -70.00-126.60   50
116  ω   -104.00 -79.00   0.50    0.15    --  -64.00 -58.00-109.91   50
117  ω   -108.00 -47.00   0.50    0.15    --  -66.64 -19.00  29.00  122
118  ω    -76.00 -50.00   0.50    0.15    --  -67.59 -19.00  29.00   52
119  ω   -109.00 -84.00   0.50    0.15    --  -73.25 -70.00 173.55   50
120  ω   -109.00 -84.00   0.50    0.15    --  -68.00 -55.00  23.54   50
121  ω   -106.00 -66.00   0.50    0.15    --  -73.25-145.00 -85.07   80
122  ω   -106.00 -80.00   0.50    0.15    --  -73.25 -89.00 -94.94   52
123  ω   -107.00 -81.00   0.50    0.15    --  -73.25 -88.00-121.60   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1550749000
_diffrn_orient_matrix_UB_12      -0.0132722000
_diffrn_orient_matrix_UB_13      -0.0352047000
_diffrn_orient_matrix_UB_21      0.0511271000
_diffrn_orient_matrix_UB_22      0.0306810000
_diffrn_orient_matrix_UB_23      -0.0603746000
_diffrn_orient_matrix_UB_31      0.0286204000
_diffrn_orient_matrix_UB_32      -0.1268550000
_diffrn_orient_matrix_UB_33      -0.0108918000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4851
_reflns_number_total             4956
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.83a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.156
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         4956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0347
_refine_ls_restrained_S_all      1.156
_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)+(0.0579P)²+1.3289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1030
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00C(H00C,H00D), C00D(H00E,H00F)
2.b Aromatic/amide H refined with riding coordinates:
 C00E(H00G), C00H(H00I), C00O(H00P), C00Q(H00R)
;
_atom_sites_solution_hydrogens   mixed
_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
Cu01 Cu 0.56928(3) 0.41172(2) 0.69728(2) 0.02481(10) Uani 1 1 d . . . . .
Cl02 Cl 0.51486(5) 0.44511(4) 0.80432(2) 0.03260(12) Uani 1 1 d . . . . .
Cl03 Cl 0.71521(5) 0.25831(4) 0.70344(2) 0.03443(13) Uani 1 1 d . . . . .
N004 N 0.44791(15) 0.54690(13) 0.65781(7) 0.0237(3) Uani 1 1 d . . . . .
N005 N 0.38246(16) 0.33015(13) 0.66494(7) 0.0260(3) Uani 1 1 d . . . . .
N006 N 0.72371(15) 0.53068(14) 0.71107(7) 0.0269(3) Uani 1 1 d . . . . .
C008 C 0.67494(19) 0.63736(17) 0.70282(8) 0.0280(4) Uani 1 1 d . . . . .
C009 C 0.5138(2) 0.65090(16) 0.68860(9) 0.0282(4) Uani 1 1 d . . . . .
C00A C 0.58236(19) 0.55273(17) 0.56924(8) 0.0271(4) Uani 1 1 d . . . . .
C00B C 0.26772(19) 0.40063(16) 0.65674(8) 0.0263(4) Uani 1 1 d . . . . .
C00C C 0.43850(19) 0.55543(16) 0.58955(8) 0.0272(4) Uani 1 1 d . . . . .
H00C H 0.388874 0.627241 0.575107 0.033 Uiso 1 1 calc R U . . .
H00D H 0.379202 0.491600 0.569798 0.033 Uiso 1 1 calc R U . . .
C00D C 0.30153(18) 0.52383(16) 0.67094(9) 0.0266(4) Uani 1 1 d . . . . .
H00E H 0.230026 0.573132 0.645195 0.032 Uiso 1 1 calc R U . . .
H00F H 0.298404 0.539776 0.714625 0.032 Uiso 1 1 calc R U . . .
C00E C 0.7821(2) 0.44287(17) 0.54532(8) 0.0292(4) Uani 1 1 d . . . . .
H00G H 0.828241 0.371638 0.542522 0.035 Uiso 1 1 calc R U . . .
C00F C 0.84568(19) 0.54348(18) 0.52954(8) 0.0306(4) Uani 1 1 d . . . . .
C00G C 0.1294(2) 0.36014(19) 0.63637(9) 0.0318(4) Uani 1 1 d . . . . .
C00H C 0.6516(2) 0.44832(17) 0.56501(8) 0.0287(4) Uani 1 1 d . . . . .
H00I H 0.607906 0.380196 0.575876 0.034 Uiso 1 1 calc R U . . .
C00I C 0.3634(2) 0.21943(17) 0.65220(9) 0.0318(4) Uani 1 1 d . . . . .
C00J C 0.7791(2) 0.64803(19) 0.53394(9) 0.0339(4) Uani 1 1 d . . . . .
C00K C 0.8667(2) 0.51271(19) 0.72649(10) 0.0339(4) Uani 1 1 d . . . . .
C00L C 0.7675(2) 0.73016(19) 0.70856(10) 0.0355(4) Uani 1 1 d . . . . .
C00M C 0.1096(2) 0.2460(2) 0.62332(11) 0.0398(5) Uani 1 1 d . . . . .
C00N C 0.6467(2) 0.65218(18) 0.55333(9) 0.0320(4) Uani 1 1 d . . . . .
C00O C 0.9141(2) 0.7109(2) 0.72439(11) 0.0409(5) Uani 1 1 d . . . . .
H00P H 0.979748 0.772894 0.728532 0.049 Uiso 1 1 calc R U . . .
C00P C 0.2279(2) 0.17414(19) 0.63100(11) 0.0395(5) Uani 1 1 d . . . . .
C00Q C 0.9640(2) 0.6009(2) 0.73407(11) 0.0395(5) Uani 1 1 d . . . . .
H00R H 1.063974 0.586193 0.745800 0.047 Uiso 1 1 calc R U . . .
N1 N 0.97915(17) 0.54742(16) 0.50738(7) 0.0338(4) Uani 1 1 d . . . . .
H00A H 0.492(2) 0.7179(18) 0.6649(9) 0.019(5) Uiso 1 1 d . . . . .
H00O H 0.603(2) 0.730(2) 0.5545(10) 0.027(5) Uiso 1 1 d . . . . .
H00K H 0.818(2) 0.711(2) 0.5227(10) 0.026(5) Uiso 1 1 d . . . . .
H00B H 0.476(3) 0.662(2) 0.7274(13) 0.043(7) Uiso 1 1 d . . . . .
H00M H 0.732(3) 0.791(2) 0.7027(11) 0.033(6) Uiso 1 1 d . . . . .
H00J H 0.450(3) 0.173(2) 0.6595(11) 0.031(6) Uiso 1 1 d . . . . .
H00Q H 0.226(3) 0.097(2) 0.6245(12) 0.041(7) Uiso 1 1 d . . . . .
H00L H 0.895(3) 0.433(2) 0.7319(12) 0.042(7) Uiso 1 1 d . . . . .
H00N H 0.025(3) 0.223(3) 0.6113(13) 0.056(8) Uiso 1 1 d . . . . .
H00H H 0.063(3) 0.411(2) 0.6333(12) 0.036(6) Uiso 1 1 d . . . . .


_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 Cl02 2.5402(5) . ?
Cu01 Cl03 2.2575(5) . ?
Cu01 N004 2.0601(15) . ?
Cu01 N005 2.0241(15) . ?
Cu01 N006 2.0035(16) . ?
N004 C009 1.481(2) . ?
N004 C00C 1.501(2) . ?
N004 C00D 1.486(2) . ?
N005 C00B 1.350(2) . ?
N005 C00I 1.336(3) . ?
N006 C008 1.336(3) . ?
N006 C00K 1.349(2) . ?
C008 C009 1.507(2) . ?
C008 C00L 1.389(3) . ?
C009 H00A 0.95(2) . ?
C009 H00B 0.99(3) . ?
C00A C00C 1.504(2) . ?
C00A C00H 1.400(3) . ?
C00A C00N 1.390(3) . ?
C00B C00D 1.503(3) . ?
C00B C00G 1.389(3) . ?
C00C H00C 0.9900 . ?
C00C H00D 0.9900 . ?
C00D H00E 0.9900 . ?
C00D H00F 0.9900 . ?
C00E H00G 0.9500 . ?
C00E C00F 1.397(3) . ?
C00E C00H 1.379(3) . ?
C00F C00J 1.391(3) . ?
C00F N1 1.431(2) . ?
C00G C00M 1.377(3) . ?
C00G H00H 0.86(3) . ?
C00H H00I 0.9500 . ?
C00I C00P 1.388(3) . ?
C00I H00J 0.97(2) . ?
C00J C00N 1.392(3) . ?
C00J H00K 0.88(2) . ?
C00K C00Q 1.374(3) . ?
C00K H00L 0.98(3) . ?
C00L C00O 1.385(3) . ?
C00L H00M 0.80(3) . ?
C00M C00P 1.386(3) . ?
C00M H00N 0.85(3) . ?
C00N H00O 1.00(2) . ?
C00O H00P 0.9500 . ?
C00O C00Q 1.379(3) . ?
C00P H00Q 0.91(3) . ?
C00Q H00R 0.9500 . ?
N1 N1 1.244(4) 3_766 ?

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
Cl03 Cu01 Cl02 106.752(19) . . ?
N004 Cu01 Cl02 95.03(4) . . ?
N004 Cu01 Cl03 158.22(4) . . ?
N005 Cu01 Cl02 95.52(4) . . ?
N005 Cu01 Cl03 97.37(5) . . ?
N005 Cu01 N004 80.19(6) . . ?
N006 Cu01 Cl02 90.66(5) . . ?
N006 Cu01 Cl03 97.31(5) . . ?
N006 Cu01 N004 82.12(6) . . ?
N006 Cu01 N005 161.70(6) . . ?
C009 N004 Cu01 106.44(11) . . ?
C009 N004 C00C 110.71(14) . . ?
C009 N004 C00D 112.99(14) . . ?
C00C N004 Cu01 114.09(11) . . ?
C00D N004 Cu01 104.11(11) . . ?
C00D N004 C00C 108.43(13) . . ?
C00B N005 Cu01 112.71(12) . . ?
C00I N005 Cu01 127.73(13) . . ?
C00I N005 C00B 119.55(16) . . ?
C008 N006 Cu01 114.14(12) . . ?
C008 N006 C00K 119.11(17) . . ?
C00K N006 Cu01 126.75(14) . . ?
N006 C008 C009 116.01(16) . . ?
N006 C008 C00L 121.80(18) . . ?
C00L C008 C009 122.17(18) . . ?
N004 C009 C008 109.64(15) . . ?
N004 C009 H00A 113.5(12) . . ?
N004 C009 H00B 109.0(15) . . ?
C008 C009 H00A 108.2(13) . . ?
C008 C009 H00B 109.5(15) . . ?
H00A C009 H00B 106.9(19) . . ?
C00H C00A C00C 119.66(17) . . ?
C00N C00A C00C 121.03(17) . . ?
C00N C00A C00H 119.29(17) . . ?
N005 C00B C00D 115.23(15) . . ?
N005 C00B C00G 121.36(18) . . ?
C00G C00B C00D 123.41(17) . . ?
N004 C00C C00A 113.73(14) . . ?
N004 C00C H00C 108.8 . . ?
N004 C00C H00D 108.8 . . ?
C00A C00C H00C 108.8 . . ?
C00A C00C H00D 108.8 . . ?
H00C C00C H00D 107.7 . . ?
N004 C00D C00B 107.78(14) . . ?
N004 C00D H00E 110.2 . . ?
N004 C00D H00F 110.2 . . ?
C00B C00D H00E 110.2 . . ?
C00B C00D H00F 110.2 . . ?
H00E C00D H00F 108.5 . . ?
C00F C00E H00G 120.4 . . ?
C00H C00E H00G 120.4 . . ?
C00H C00E C00F 119.12(18) . . ?
C00E C00F N1 123.77(19) . . ?
C00J C00F C00E 120.66(17) . . ?
C00J C00F N1 115.57(18) . . ?
C00B C00G H00H 115.0(17) . . ?
C00M C00G C00B 119.11(19) . . ?
C00M C00G H00H 125.9(17) . . ?
C00A C00H H00I 119.5 . . ?
C00E C00H C00A 121.01(18) . . ?
C00E C00H H00I 119.5 . . ?
N005 C00I C00P 121.74(19) . . ?
N005 C00I H00J 115.7(14) . . ?
C00P C00I H00J 122.6(14) . . ?
C00F C00J C00N 119.61(19) . . ?
C00F C00J H00K 120.3(15) . . ?
C00N C00J H00K 120.0(15) . . ?
N006 C00K C00Q 122.0(2) . . ?
N006 C00K H00L 115.0(16) . . ?
C00Q C00K H00L 122.9(16) . . ?
C008 C00L H00M 116.9(18) . . ?
C00O C00L C008 118.7(2) . . ?
C00O C00L H00M 124.4(18) . . ?
C00G C00M C00P 119.34(19) . . ?
C00G C00M H00N 118(2) . . ?
C00P C00M H00N 123(2) . . ?
C00A C00N C00J 120.30(19) . . ?
C00A C00N H00O 124.1(13) . . ?
C00J C00N H00O 115.6(13) . . ?
C00L C00O H00P 120.3 . . ?
C00Q C00O C00L 119.4(2) . . ?
C00Q C00O H00P 120.3 . . ?
C00I C00P H00Q 115.2(18) . . ?
C00M C00P C00I 118.9(2) . . ?
C00M C00P H00Q 125.8(18) . . ?
C00K C00Q C00O 118.97(19) . . ?
C00K C00Q H00R 120.5 . . ?
C00O C00Q H00R 120.5 . . ?
N1 N1 C00F 113.5(2) 3_766 . ?

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
Cu01 N004 C009 C008 35.98(17) . . . . ?
Cu01 N004 C00C C00A -51.69(18) . . . . ?
Cu01 N004 C00D C00B -45.63(15) . . . . ?
Cu01 N005 C00B C00D 1.95(19) . . . . ?
Cu01 N005 C00B C00G -178.27(14) . . . . ?
Cu01 N005 C00I C00P 178.98(15) . . . . ?
Cu01 N006 C008 C009 3.6(2) . . . . ?
Cu01 N006 C008 C00L -177.92(15) . . . . ?
Cu01 N006 C00K C00Q 179.10(16) . . . . ?
N005 C00B C00D N004 30.3(2) . . . . ?
N005 C00B C00G C00M -1.1(3) . . . . ?
N005 C00I C00P C00M -0.4(3) . . . . ?
N006 C008 C009 N004 -27.5(2) . . . . ?
N006 C008 C00L C00O -1.2(3) . . . . ?
N006 C00K C00Q C00O -1.4(3) . . . . ?
C008 N006 C00K C00Q 0.1(3) . . . . ?
C008 C00L C00O C00Q -0.1(3) . . . . ?
C009 N004 C00C C00A 68.34(19) . . . . ?
C009 N004 C00D C00B -160.69(15) . . . . ?
C009 C008 C00L C00O 177.17(19) . . . . ?
C00B N005 C00I C00P -0.4(3) . . . . ?
C00B C00G C00M C00P 0.2(3) . . . . ?
C00C N004 C009 C008 -88.53(18) . . . . ?
C00C N004 C00D C00B 76.20(17) . . . . ?
C00C C00A C00H C00E 178.65(16) . . . . ?
C00C C00A C00N C00J -179.24(17) . . . . ?
C00D N004 C009 C008 149.63(15) . . . . ?
C00D N004 C00C C00A -167.19(15) . . . . ?
C00D C00B C00G C00M 178.64(19) . . . . ?
C00E C00F C00J C00N -1.0(3) . . . . ?
C00E C00F N1 N1 12.5(3) . . . 3_766 ?
C00F C00E C00H C00A 0.1(3) . . . . ?
C00F C00J C00N C00A 1.1(3) . . . . ?
C00G C00B C00D N004 -149.49(17) . . . . ?
C00G C00M C00P C00I 0.5(3) . . . . ?
C00H C00A C00C N004 80.1(2) . . . . ?
C00H C00A C00N C00J -0.6(3) . . . . ?
C00H C00E C00F C00J 0.4(3) . . . . ?
C00H C00E C00F N1 -178.65(17) . . . . ?
C00I N005 C00B C00D -178.55(16) . . . . ?
C00I N005 C00B C00G 1.2(3) . . . . ?
C00J C00F N1 N1 -166.6(2) . . . 3_766 ?
C00K N006 C008 C009 -177.24(17) . . . . ?
C00K N006 C008 C00L 1.2(3) . . . . ?
C00L C008 C009 N004 154.06(18) . . . . ?
C00L C00O C00Q C00K 1.3(3) . . . . ?
C00N C00A C00C N004 -101.2(2) . . . . ?
C00N C00A C00H C00E 0.0(3) . . . . ?
N1 C00F C00J C00N 178.12(17) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 176 electrons were 
found in a volume of 790Å³ in 1 void per unit cell. 
This is consistent with the presence of 
2[C4H10O] per Asymmetric Unit which account for 168 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.976 0.000 0.500 395.2 87.7 '2 et2o'
2 -0.923 0.500 0.000 395.2 87.7 '2 et2o'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-10-05
_olex2_date_sample_submission    2021-10-04
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems CryoStream 700'
_olex2_exptl_crystal_mounting_method 
'The crystal was mounted on a MITIGEN holder with inert oil'
_olex2_submission_original_sample_id mm239
_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 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.793
