# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_mg_6
_database_code_depnum_ccdc_archive 'CCDC 2085785'
loop_
_audit_author_name
_audit_author_address
'Evgeny Goreshnik'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-09
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_SHELXL_version_number           2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl4 Cu2, C6 H14 N2'
_chemical_formula_sum            'C6 H14 Cl4 Cu2 N2'
_chemical_formula_weight         383.07
_chemical_melting_point          ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.4278(3)
_cell_length_b                   13.9860(6)
_cell_length_c                   12.7277(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.790(4)
_cell_angle_gamma                90
_cell_volume                     1143.65(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2035
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0080
_cell_measurement_theta_min      3.5220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.869
_exptl_absorpt_correction_T_max  0.939
_exptl_absorpt_correction_T_min  0.860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.225
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             760
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 5 0.0237
0 8 -5 0.0237
4 -4 1 0.0879
0 5 7 0.0289
0 -5 -7 0.0181
-1 -5 -6 0.0184
-4 0 1 0.0432
0 3 -8 0.0201
0 -3 8 0.0290
0 9 1 0.0235
0 -9 -1 0.0217

_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.046
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
-0.2941 -7.5550 4.5599 -0.8418 0.5153 -0.1608
0.2941 7.5550 -4.5599 0.8418 -0.5153 0.1608
3.5838 -4.2608 1.4656 -0.4957 0.3025 0.8141
0.1828 4.9118 6.9263 0.5212 0.8518 -0.0534
-0.0282 -4.8906 -6.9576 -0.5197 -0.8495 0.0906
-1.2428 -4.8701 -6.4445 -0.5111 -0.8347 -0.2049
-4.1303 -0.1719 1.4009 0.0037 0.0083 -1.0000
0.1684 3.2574 -7.7116 0.3779 -0.9101 0.1698
0.0630 -3.2713 7.6985 -0.3809 0.9175 -0.1149
0.2697 8.9566 1.2298 0.9809 0.1825 0.0673
-0.2960 -8.9538 -1.2208 -0.9805 -0.1824 -0.0737

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_unetI/netI     0.0345
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4605
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.228
_diffrn_reflns_theta_min         3.160
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -112.00 -15.00   1.00   35.00    --  -41.11 -57.00  30.00   97
  2  ω     17.00  69.00   1.00   35.00    --   41.11 -77.00  30.00   52
  3  ω    -14.00  70.00   1.00   35.00    --   41.11 -77.00 -90.00   84
  4  ω    107.00 168.00   1.00  140.00    --  103.58  77.00  60.00   61
  5  ω     69.00 116.00   1.00  140.00    --  103.58 -80.00 179.44   47
  6  ω    118.00 175.00   1.00  140.00    --  103.58  77.00-150.00   57
  7  ω     63.00 110.00   1.00  140.00    --  103.58 -80.00  44.82   47
  8  ω     79.00 159.00   1.00  140.00    --  103.58  45.00 -30.00   80
  9  ω     39.00 118.00   1.00  140.00    --  103.58 -45.00 -60.00   79
 10  ω     70.00 122.00   1.00  140.00    --  103.58 -78.00 100.93   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0063643000
_diffrn_orient_matrix_UB_12      0.1100723000
_diffrn_orient_matrix_UB_13      -0.0026461000
_diffrn_orient_matrix_UB_21      0.0385886000
_diffrn_orient_matrix_UB_22      0.0027339000
_diffrn_orient_matrix_UB_23      0.1200207000
_diffrn_orient_matrix_UB_31      0.2366491000
_diffrn_orient_matrix_UB_32      0.0025558000
_diffrn_orient_matrix_UB_33      -0.0157714000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1878
_reflns_number_total             2181
_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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         0.610
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     128
_refine_ls_number_reflns         2176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0362
_refine_ls_restrained_S_all      1.094
_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)+(0.0363P)²+1.3562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0896
_refine_special_details          
;
 Refined as a 2-component twin.
1. Twinned data refinement
 Scales: 0.755(5)
 0.245(5)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B)
;
_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 0.04883(9) 0.49012(4) 0.25034(5) 0.02238(17) Uani 1 1 d . . . . .
Cu2 Cu 0.54384(9) 0.50308(5) 0.23203(5) 0.02666(18) Uani 1 1 d . . . . .
Cl1 Cl 0.29020(13) 0.38333(6) 0.17486(6) 0.0174(2) Uani 1 1 d . . . . .
Cl2 Cl 0.30410(13) 0.59727(6) 0.31405(7) 0.0184(2) Uani 1 1 d . . . . .
Cl3 Cl -0.19425(13) 0.43927(6) 0.37276(6) 0.01752(19) Uani 1 1 d . . . . .
Cl4 Cl 0.80151(13) 0.54863(6) 0.12233(6) 0.0186(2) Uani 1 1 d . . . . .
N1 N 0.1468(5) 0.3201(2) 0.4901(2) 0.0165(6) Uani 1 1 d . . . . .
H1 H 0.049323 0.372425 0.474344 0.020 Uiso 1 1 calc R . . . .
N2 N 0.3911(5) 0.1854(2) 0.5301(2) 0.0138(6) Uani 1 1 d . . . . .
H2 H 0.488081 0.132834 0.545378 0.017 Uiso 1 1 calc R . . . .
C1 C 0.0883(6) 0.2354(3) 0.4232(3) 0.0222(8) Uani 1 1 d . . . . .
H1A H 0.121309 0.247784 0.350616 0.027 Uiso 1 1 calc R . . . .
H1B H -0.060019 0.223525 0.426382 0.027 Uiso 1 1 calc R . . . .
C2 C 0.3618(6) 0.3515(3) 0.4650(3) 0.0180(7) Uani 1 1 d . . . . .
H2A H 0.410410 0.399826 0.514667 0.022 Uiso 1 1 calc R . . . .
H2B H 0.363430 0.378382 0.394782 0.022 Uiso 1 1 calc R . . . .
C3 C 0.1397(6) 0.2961(3) 0.6050(3) 0.0182(7) Uani 1 1 d . . . . .
H3A H 0.005791 0.268392 0.620507 0.022 Uiso 1 1 calc R . . . .
H3B H 0.158480 0.353602 0.646795 0.022 Uiso 1 1 calc R . . . .
C4 C 0.2094(6) 0.1485(3) 0.4639(3) 0.0181(7) Uani 1 1 d . . . . .
H4A H 0.121120 0.108304 0.505791 0.022 Uiso 1 1 calc R . . . .
H4B H 0.258709 0.110942 0.405588 0.022 Uiso 1 1 calc R . . . .
C5 C 0.5018(5) 0.2628(3) 0.4724(3) 0.0169(7) Uani 1 1 d . . . . .
H5A H 0.533891 0.240917 0.402470 0.020 Uiso 1 1 calc R . . . .
H5B H 0.631450 0.278530 0.509495 0.020 Uiso 1 1 calc R . . . .
C6 C 0.3138(6) 0.2247(3) 0.6315(3) 0.0157(7) Uani 1 1 d . . . . .
H6A H 0.426349 0.256370 0.670323 0.019 Uiso 1 1 calc R . . . .
H6B H 0.261504 0.173364 0.674508 0.019 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 Cl1 2.3778(10) . ?
Cu1 Cl2 2.3478(10) . ?
Cu1 Cl3 2.3509(10) . ?
Cu1 Cl4 2.3853(10) 1_455 ?
Cu2 Cl1 2.4327(10) . ?
Cu2 Cl2 2.3023(10) . ?
Cu2 Cl3 2.5788(10) 1_655 ?
Cu2 Cl4 2.2898(10) . ?
N1 H1 0.9800 . ?
N1 C1 1.499(5) . ?
N1 C2 1.494(5) . ?
N1 C3 1.502(5) . ?
N2 H2 0.9800 . ?
N2 C4 1.510(4) . ?
N2 C5 1.499(4) . ?
N2 C6 1.501(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.526(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.534(5) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C6 1.529(5) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
Cl1 Cu1 Cl4 111.64(4) . 1_455 ?
Cl2 Cu1 Cl1 94.74(3) . . ?
Cl2 Cu1 Cl3 115.85(4) . . ?
Cl2 Cu1 Cl4 117.43(4) . 1_455 ?
Cl3 Cu1 Cl1 122.23(4) . . ?
Cl3 Cu1 Cl4 96.54(3) . 1_455 ?
Cl1 Cu2 Cl3 112.73(4) . 1_655 ?
Cl2 Cu2 Cl1 94.46(4) . . ?
Cl2 Cu2 Cl3 108.35(4) . 1_655 ?
Cl4 Cu2 Cl1 119.99(4) . . ?
Cl4 Cu2 Cl2 128.64(4) . . ?
Cl4 Cu2 Cl3 92.92(3) . 1_655 ?
Cu1 Cl1 Cu2 83.48(3) . . ?
Cu2 Cl2 Cu1 87.06(3) . . ?
Cu1 Cl3 Cu2 82.41(3) . 1_455 ?
Cu2 Cl4 Cu1 88.13(3) . 1_655 ?
C1 N1 H1 109.1 . . ?
C1 N1 C3 111.2(3) . . ?
C2 N1 H1 109.1 . . ?
C2 N1 C1 109.2(3) . . ?
C2 N1 C3 109.3(3) . . ?
C3 N1 H1 109.1 . . ?
C4 N2 H2 109.3 . . ?
C5 N2 H2 109.3 . . ?
C5 N2 C4 110.2(3) . . ?
C5 N2 C6 109.3(3) . . ?
C6 N2 H2 109.3 . . ?
C6 N2 C4 109.5(3) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C4 108.7(3) . . ?
H1A C1 H1B 108.3 . . ?
C4 C1 H1A 109.9 . . ?
C4 C1 H1B 109.9 . . ?
N1 C2 H2A 110.3 . . ?
N1 C2 H2B 110.3 . . ?
N1 C2 C5 107.1(3) . . ?
H2A C2 H2B 108.6 . . ?
C5 C2 H2A 110.3 . . ?
C5 C2 H2B 110.3 . . ?
N1 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
N1 C3 C6 108.4(3) . . ?
H3A C3 H3B 108.4 . . ?
C6 C3 H3A 110.0 . . ?
C6 C3 H3B 110.0 . . ?
N2 C4 C1 107.1(3) . . ?
N2 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
C1 C4 H4A 110.3 . . ?
C1 C4 H4B 110.3 . . ?
H4A C4 H4B 108.6 . . ?
N2 C5 C2 109.1(3) . . ?
N2 C5 H5A 109.9 . . ?
N2 C5 H5B 109.9 . . ?
C2 C5 H5A 109.9 . . ?
C2 C5 H5B 109.9 . . ?
H5A C5 H5B 108.3 . . ?
N2 C6 C3 108.0(3) . . ?
N2 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C3 C6 H6A 110.1 . . ?
C3 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?


loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.755(5)
2 0.245(5)

####################################################################### 
# 
# 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_cu_dabco_cl
_database_code_depnum_ccdc_archive 'CCDC 2085786'
loop_
_audit_author_name
_audit_author_address
'Evgeny Goreshnik'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2018-03-01
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl6 Cu2, C6 H14 N2'
_chemical_formula_sum            'C6 H14 Cl6 Cu2 N2'
_chemical_formula_weight         453.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu2 Cl6 N2 C6 H14'
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           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   6.9394(7)
_cell_length_b                   8.4624(8)
_cell_length_c                   12.2504(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.482(10)
_cell_angle_gamma                90
_cell_volume                     696.53(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1303
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2110
_cell_measurement_theta_min      4.5110
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.176
_exptl_absorpt_correction_T_max  0.855
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
5 -1 13 0.0170
8 -2 -12 0.0406
-10 -1 6 0.0581
3 6 13 0.0828
-9 2 12 0.0734
-3 -11 5 0.1685
0 -1 17 0.0220
0 0 -16 0.0454
5 1 12 0.0080
-7 0 -9 0.0270

_exptl_crystal_size_max          0.429
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.047
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
5.0161 -0.9846 13.0098 0.5157 0.2706 -0.8722
8.0223 -1.9752 -12.0107 0.6953 -0.6402 0.2449
-10.0121 -1.0369 5.9927 -0.7231 0.6797 0.2776
2.9781 6.0206 13.0360 -0.0201 -0.0029 -1.0411
-9.0241 1.9717 12.0099 -0.7757 0.6830 -0.1914
-2.9506 -11.0299 4.9577 0.3710 0.8597 0.3466
0.0077 -1.0022 17.0089 0.1320 0.6182 -0.8026
-0.0026 0.0004 -16.0121 -0.0738 -0.5335 0.7925
5.0061 1.0189 12.0170 0.4040 0.1347 -0.9015
-7.0141 -0.0242 -9.0123 -0.6046 -0.0003 0.8206

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0245
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2704
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.481
_diffrn_reflns_theta_min         3.435
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  32.00   1.00   39.44    --    8.92 -57.00-150.00   86
  2  ω     14.00  81.00   1.00   39.44    --    8.92   0.00-180.00   67
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0804731000
_diffrn_orient_matrix_UB_12      -0.0530942000
_diffrn_orient_matrix_UB_13      0.0045937000
_diffrn_orient_matrix_UB_21      -0.0426011000
_diffrn_orient_matrix_UB_22      -0.0515634000
_diffrn_orient_matrix_UB_23      0.0333242000
_diffrn_orient_matrix_UB_31      -0.0532660000
_diffrn_orient_matrix_UB_32      -0.0394189000
_diffrn_orient_matrix_UB_33      -0.0494871000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1310
_reflns_number_total             1453
_reflns_odcompleteness_completeness 98.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.07
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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         0.808
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       0.0426(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     78
_refine_ls_number_reflns         1453
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0284
_refine_ls_restrained_S_all      1.066
_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)+(0.0348P)²+0.2331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0723
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
;
_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
N1 N 0.6952(3) 0.0994(3) 0.33874(18) 0.0197(5) Uani 1 1 d . . . . .
C1 C 0.7342(4) -0.0659(4) 0.3097(2) 0.0268(6) Uani 1 1 d . . . . .
H1A H 0.6221 -0.1328 0.3127 0.032 Uiso 1 1 calc R . . . .
H1B H 0.8517 -0.1063 0.3628 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5345(4) 0.1697(4) 0.2474(2) 0.0284(7) Uani 1 1 d . . . . .
H2A H 0.4915 0.2696 0.2720 0.034 Uiso 1 1 calc R . . . .
H2B H 0.4209 0.0991 0.2283 0.034 Uiso 1 1 calc R . . . .
C3 C 0.8815(5) 0.1950(4) 0.3549(2) 0.0342(8) Uani 1 1 d . . . . .
H3A H 0.9777 0.1619 0.4229 0.041 Uiso 1 1 calc R . . . .
H3B H 0.8523 0.3061 0.3621 0.041 Uiso 1 1 calc R . . . .
Cu1 Cu 0.66208(4) 0.38422(4) 0.60056(2) 0.01769(15) Uani 1 1 d . . . . .
Cl1 Cl 0.97003(9) 0.41955(9) 0.71496(5) 0.02332(19) Uani 1 1 d . . . . .
Cl2 Cl 0.70461(10) 0.11725(7) 0.59160(5) 0.02015(19) Uani 1 1 d . . . . .
Cl3 Cl 0.64999(11) 0.63758(9) 0.52546(6) 0.0316(2) Uani 1 1 d . . . . .
H1 H 0.656(5) 0.097(4) 0.401(3) 0.031(9) 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
N1 C1 1.485(4) . ?
N1 C2 1.492(4) . ?
N1 C3 1.496(4) . ?
N1 H1 0.87(3) . ?
C1 C1 1.531(6) 2_655 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C3 1.523(4) 2_655 ?
C3 C2 1.523(4) 2_655 ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
Cu1 Cl1 2.6596(8) 2_656 ?
Cu1 Cl1 2.2633(7) . ?
Cu1 Cl2 2.2846(7) . ?
Cu1 Cl3 2.3313(8) 3_666 ?
Cu1 Cl3 2.3262(8) . ?
Cl1 Cu1 2.6596(8) 2_656 ?
Cl3 Cu1 2.3313(8) 3_666 ?

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
C1 N1 C2 110.0(2) . . ?
C1 N1 C3 109.8(2) . . ?
C1 N1 H1 108(2) . . ?
C2 N1 C3 110.0(2) . . ?
C2 N1 H1 109(2) . . ?
C3 N1 H1 110(2) . . ?
N1 C1 C1 107.89(14) . 2_655 ?
N1 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C1 C1 H1A 110.1 2_655 . ?
C1 C1 H1B 110.1 2_655 . ?
H1A C1 H1B 108.4 . . ?
N1 C2 H2A 110.2 . . ?
N1 C2 H2B 110.2 . . ?
N1 C2 C3 107.8(2) . 2_655 ?
H2A C2 H2B 108.5 . . ?
C3 C2 H2A 110.2 2_655 . ?
C3 C2 H2B 110.2 2_655 . ?
N1 C3 C2 108.1(2) . 2_655 ?
N1 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
C2 C3 H3A 110.1 2_655 . ?
C2 C3 H3B 110.1 2_655 . ?
H3A C3 H3B 108.4 . . ?
Cl1 Cu1 Cl1 86.08(3) . 2_656 ?
Cl1 Cu1 Cl2 92.70(3) . . ?
Cl1 Cu1 Cl3 175.86(3) . 3_666 ?
Cl1 Cu1 Cl3 93.34(3) . . ?
Cl2 Cu1 Cl1 103.19(3) . 2_656 ?
Cl2 Cu1 Cl3 152.22(3) . . ?
Cl2 Cu1 Cl3 89.98(3) . 3_666 ?
Cl3 Cu1 Cl1 96.38(3) 3_666 2_656 ?
Cl3 Cu1 Cl1 104.27(3) . 2_656 ?
Cl3 Cu1 Cl3 82.84(3) . 3_666 ?
Cu1 Cl1 Cu1 92.21(3) . 2_656 ?
Cu1 Cl3 Cu1 97.16(3) . 3_666 ?

_olex2_date_sample_data_collection 2018-03-01
_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 1.311
_oxdiff_exptl_absorpt_empirical_full_min 0.765
####################################################################### 
# 
# 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_7cucl_3dms_150
_database_code_depnum_ccdc_archive 'CCDC 2085789'
loop_
_audit_author_name
_audit_author_address
'Evgeny Goreshnik'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-01-25
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H18 Cl7 Cu7 S3'
_chemical_formula_sum            'C6 H18 Cl7 Cu7 S3'
_chemical_formula_weight         879.31
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu7 Cl7 S3 C6 H18'
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'
S S 0.3331 0.5567 '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      hexagonal
_space_group_IT_number           186
_space_group_name_H-M_alt        'P 63 m c'
_space_group_name_Hall           'P 6c -2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   13.9585(6)
_cell_length_b                   13.9585(6)
_cell_length_c                   6.4715(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     1091.98(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2630
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.0320
_cell_measurement_theta_min      3.6000
_shelx_estimated_absorpt_T_max   0.360
_shelx_estimated_absorpt_T_min   0.030
_exptl_absorpt_coefficient_mu    17.845
_exptl_absorpt_correction_T_max  0.421
_exptl_absorpt_correction_T_min  0.016
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.674
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-9 5 0 0.0382
9 -5 0 0.0380
3 1 4 0.2480
-3 -1 -4 0.2917
-8 0 0 0.0360
8 0 0 0.0360
-1 -7 0 0.0541
1 7 0 0.0541
8 -8 0 0.0572
-8 8 0 0.0572

_exptl_crystal_size_max          0.658
_exptl_crystal_size_mid          0.13
_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
-9.0098 5.0912 -0.3006 0.0344 0.1465 0.9886
9.0150 -5.2389 0.1194 -0.0235 -0.1013 -0.9946
3.2642 0.9889 3.6591 -0.2251 -0.9411 -0.2524
-2.9228 -1.2287 -3.7064 0.2273 0.9502 0.2132
-7.9450 0.2130 0.1835 -0.4697 0.3611 0.8056
7.9450 -0.2130 -0.1835 0.4697 -0.3611 -0.8056
-0.7187 -7.4639 -0.0825 -0.7925 0.6072 -0.0572
0.7187 7.4639 0.0825 0.7925 -0.6072 0.0572
7.6228 -8.0144 -0.2795 -0.3321 0.2532 -0.9086
-7.6228 8.0144 0.2795 0.3321 -0.2532 0.9086

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            6520
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.229
_diffrn_reflns_theta_min         3.656
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00  31.00   1.00    1.00    --  -41.11  57.00 120.00   93
  2  ω     22.00  63.00   1.00    1.00    --   41.11  57.00 -60.00   41
  3  ω     39.00  98.00   1.00    1.00    --   41.11  57.00 -30.00   59
  4  ω     30.00 128.00   1.00    2.54    --  103.58 -77.00   0.00   98
  5  ω     93.00 176.00   1.00    2.54    --  103.58  45.00 -90.00   83
  6  ω     47.00  87.00   1.00    2.54    --  103.58 -77.00 -60.00   40
  7  ω    124.00 150.00   1.00    2.54    --  103.58  77.00 -30.00   26
  8  ω    103.00 164.00   1.00    2.54    --  103.58  77.00 120.00   61
  9  ω    144.00 177.00   1.00    2.54    --  103.58  77.00-180.00   33
 10  ω     79.00 125.00   1.00    2.54    --  103.58  45.00-120.00   46
 11  ω      2.00  42.00   1.00    1.00    --   41.23 -50.00-114.00   40
 12  ω    -20.00  48.00   1.00    1.00    --   41.23 -77.00-150.00   68
 13  ω     79.00 105.00   1.00    2.54    --  103.58  45.00 150.00   26
 14  ω    152.00 177.00   1.00    2.54    --  103.58  45.00 150.00   25
 15  ω     78.00 136.00   1.00    2.54    --  103.58  61.00 -30.00   58
 16  ω     70.00 128.00   1.00    2.54    --  103.58 -45.00 120.00   58
 17  ω     33.00  59.00   1.00    2.54    --  103.58 -45.00 -90.00   26
 18  ω    104.00 129.00   1.00    2.54    --  103.58 -45.00 -90.00   25
 19  ω     80.00 166.00   1.00    2.54    --  103.58  45.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0585940000
_diffrn_orient_matrix_UB_12      0.1020951000
_diffrn_orient_matrix_UB_13      -0.1413886000
_diffrn_orient_matrix_UB_21      -0.0518522000
_diffrn_orient_matrix_UB_22      -0.0742510000
_diffrn_orient_matrix_UB_23      -0.1908626000
_diffrn_orient_matrix_UB_31      -0.1005616000
_diffrn_orient_matrix_UB_32      0.0171684000
_diffrn_orient_matrix_UB_33      0.0160904000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.819
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                787
_reflns_number_total             806
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.521
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Flack x determined using 344 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.02(3)
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     48
_refine_ls_number_reflns         806
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0261
_refine_ls_restrained_S_all      1.051
_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)+(0.0437P)²+0.6349P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0671
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2.a Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 -0.91063(4) -0.08937(4) -0.22140(16) 0.0197(4) Uani 1 2 d S T P . .
Cu2 Cu -0.74489(6) -0.25511(6) -0.3348(2) 0.0301(4) Uani 1 2 d S T P . .
Cu3 Cu -0.666667 -0.333333 -0.6944(4) 0.0335(6) Uani 1 6 d S T P . .
Cl1 Cl -0.82020(14) 0.08990(7) -0.0864(3) 0.0166(4) Uani 1 2 d S T P . .
Cl2 Cl -0.84368(15) -0.42184(7) -0.5117(3) 0.0200(4) Uani 1 2 d S T P . .
Cl3 Cl -0.666667 -0.333333 -1.0420(5) 0.0172(6) Uani 1 6 d S T P . .
S1 S -0.81828(7) -0.18172(7) -0.1300(3) 0.0160(4) Uani 1 2 d S T P . .
C1 C -0.7074(5) -0.0927(5) 0.0441(9) 0.0239(12) Uani 1 1 d . . . . .
H1A H -0.736490 -0.064958 0.152016 0.036 Uiso 1 1 calc R U . . .
H1B H -0.649514 -0.030233 -0.033454 0.036 Uiso 1 1 calc R U . . .
H1C H -0.676224 -0.134821 0.107750 0.036 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 Cl1 2.3364(11) 3_345 ?
Cu1 Cl1 2.3364(11) . ?
Cu1 Cl1 2.3624(19) 5_444 ?
Cu1 S1 2.310(2) . ?
Cu2 Cu3 2.998(2) . ?
Cu2 Cl2 2.3276(16) 3_445 ?
Cu2 Cl2 2.3277(16) . ?
Cu2 Cl3 2.677(3) 1_556 ?
Cu2 S1 2.215(2) . ?
Cu3 Cl2 2.445(2) . ?
Cu3 Cl2 2.445(2) 3_445 ?
Cu3 Cl2 2.445(2) 2_455 ?
Cu3 Cl3 2.250(4) . ?
S1 C1 1.813(6) 7_445 ?
S1 C1 1.813(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
Cl1 Cu1 Cl1 112.10(5) . 5_444 ?
Cl1 Cu1 Cl1 112.10(5) 3_345 5_444 ?
Cl1 Cu1 Cl1 107.34(9) 3_345 . ?
S1 Cu1 Cl1 110.40(5) . 3_345 ?
S1 Cu1 Cl1 104.52(8) . 5_444 ?
S1 Cu1 Cl1 110.40(5) . . ?
Cl2 Cu2 Cu3 52.84(5) . . ?
Cl2 Cu2 Cu3 52.84(5) 3_445 . ?
Cl2 Cu2 Cl2 105.53(11) 3_445 . ?
Cl2 Cu2 Cl3 95.67(6) 3_445 1_556 ?
Cl2 Cu2 Cl3 95.67(6) . 1_556 ?
Cl3 Cu2 Cu3 95.95(7) 1_556 . ?
S1 Cu2 Cu3 165.86(8) . . ?
S1 Cu2 Cl2 125.23(5) . . ?
S1 Cu2 Cl2 125.23(5) . 3_445 ?
S1 Cu2 Cl3 98.18(9) . 1_556 ?
Cu2 Cu3 Cu2 66.22(6) . 2_455 ?
Cu2 Cu3 Cu2 66.22(6) 3_445 2_455 ?
Cu2 Cu3 Cu2 66.22(6) . 3_445 ?
Cl2 Cu3 Cu2 100.18(10) 2_455 . ?
Cl2 Cu3 Cu2 100.18(10) 3_445 2_455 ?
Cl2 Cu3 Cu2 49.36(5) . 2_455 ?
Cl2 Cu3 Cu2 100.18(10) . 3_445 ?
Cl2 Cu3 Cu2 49.36(5) 2_455 2_455 ?
Cl2 Cu3 Cu2 49.36(5) . . ?
Cl2 Cu3 Cu2 49.36(5) 3_445 3_445 ?
Cl2 Cu3 Cu2 49.36(5) 2_455 3_445 ?
Cl2 Cu3 Cu2 49.36(5) 3_445 . ?
Cl2 Cu3 Cl2 98.57(9) . 3_445 ?
Cl2 Cu3 Cl2 98.58(9) 3_445 2_455 ?
Cl2 Cu3 Cl2 98.57(9) . 2_455 ?
Cl3 Cu3 Cu2 140.90(4) . 2_455 ?
Cl3 Cu3 Cu2 140.90(4) . . ?
Cl3 Cu3 Cu2 140.90(4) . 3_445 ?
Cl3 Cu3 Cl2 118.93(7) . 2_455 ?
Cl3 Cu3 Cl2 118.92(7) . 3_445 ?
Cl3 Cu3 Cl2 118.92(7) . . ?
Cu1 Cl1 Cu1 106.42(8) . 2_465 ?
Cu1 Cl1 Cu1 111.79(5) 2_465 6_565 ?
Cu1 Cl1 Cu1 111.79(5) . 6_565 ?
Cu2 Cl2 Cu2 89.43(10) 2_455 . ?
Cu2 Cl2 Cu3 77.80(6) 2_455 . ?
Cu2 Cl2 Cu3 77.80(6) . . ?
Cu2 Cl3 Cu2 75.43(9) 1_554 3_444 ?
Cu2 Cl3 Cu2 75.43(9) 1_554 2_454 ?
Cu2 Cl3 Cu2 75.43(9) 2_454 3_444 ?
Cu3 Cl3 Cu2 135.06(6) . 2_454 ?
Cu3 Cl3 Cu2 135.06(6) . 3_444 ?
Cu3 Cl3 Cu2 135.06(6) . 1_554 ?
Cu2 S1 Cu1 128.40(10) . . ?
C1 S1 Cu1 107.47(19) 7_445 . ?
C1 S1 Cu1 107.47(19) . . ?
C1 S1 Cu2 104.8(2) 7_445 . ?
C1 S1 Cu2 104.8(2) . . ?
C1 S1 C1 100.7(4) . 7_445 ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

_olex2_date_sample_data_collection 2021-01-25
_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 1.525
_oxdiff_exptl_absorpt_empirical_full_min 0.697
####################################################################### 
# 
# 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_858
_database_code_depnum_ccdc_archive 'CCDC 2085788'
loop_
_audit_author_name
_audit_author_address
'Evgeny Goreshnik'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-03-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(Cl10 Cu6), C6 H14 N2'
_chemical_formula_sum            'C6 H14 Cl5 Cu3 N2'
_chemical_formula_weight         482.06
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C24 H56 Cl20 Cu12 N8 '
_chemical_oxdiff_usercomment     '200 K'
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      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   17.3198(6)
_cell_length_b                   7.5743(3)
_cell_length_c                   10.1087(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1326.11(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1717
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.1880
_cell_measurement_theta_min      5.1200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.631
_exptl_absorpt_correction_T_max  0.925
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             944
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 -7 0.0634
-1 0 7 0.0720
1 5 1 0.1287
-1 -5 -1 0.1072
-11 0 0 0.0108
11 0 0 0.0378
-11 1 -1 0.0324
0 4 -3 0.1213

_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.049
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
1.0364 -0.1729 -6.5291 0.1019 -0.5509 0.8283
-1.0624 -0.0222 6.5316 -0.1078 0.5828 -0.8054
0.5301 4.8859 0.6705 0.1371 -0.7346 -0.6645
-0.5543 -4.8951 -0.5284 -0.1397 0.7487 0.6480
-11.2267 -0.1673 -0.2723 -0.9968 -0.0791 0.0094
11.2267 0.1673 0.2723 0.9968 0.0791 -0.0094
-10.7029 1.2782 -1.0608 -0.9218 -0.3824 -0.0643
-0.0931 4.2753 -3.2374 0.0784 -0.9905 -0.1130

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4228
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         72.216
_diffrn_reflns_theta_min         5.066
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -53.00  -3.00   1.00    1.30    --  -41.11  48.00 165.00   50
  2  ω     -5.00  33.00   1.00    1.30    --  -41.11  73.00 -18.00   38
  3  ω     45.00  81.00   1.00    5.22    --  103.58 -48.00  16.00   36
  4  ω     76.00 135.00   1.00    5.22    --  103.58 -73.00-148.00   59
  5  ω    120.00 150.00   1.00    5.22    --  103.58  48.00 165.00   30
  6  ω     81.00 124.00   1.00    5.22    --  103.58  73.00 -18.00   43
  7  ω     31.00  72.00   1.00    1.30    --   41.11 -77.00 -30.00   41
  8  ω    -17.00  28.00   1.00    1.30    --   41.11 -77.00 -30.00   45
  9  ω    105.00 176.00   1.00    5.22    --  103.58  77.00-120.00   71
 10  ω    104.00 177.00   1.00    5.22    --  103.58  77.00 -60.00   73
 11  ω    119.00 177.00   1.00    5.22    --  103.58  77.00  30.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0885610000
_diffrn_orient_matrix_UB_12      0.0187305000
_diffrn_orient_matrix_UB_13      -0.0020407000
_diffrn_orient_matrix_UB_21      0.0072994000
_diffrn_orient_matrix_UB_22      -0.1634715000
_diffrn_orient_matrix_UB_23      0.0898635000
_diffrn_orient_matrix_UB_31      0.0039304000
_diffrn_orient_matrix_UB_32      -0.1195458000
_diffrn_orient_matrix_UB_33      -0.1230776000
_diffrn_oxdiff_digest_frames     
;
01622ab0b7bb1101c596b586910a90b2f0005680932
;
_diffrn_oxdiff_digest_hkl        
;
01b70ac0027651aa23befffa6dbd169aa31010
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1197
_reflns_number_total             1392
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (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    ?
_refine_diff_density_max         1.148
_refine_diff_density_min         -0.868
_refine_diff_density_rms         0.186
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.049
_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)+(0.0684P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0985
_refine_ls_wR_factor_ref         0.1069
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H) groups, All N(H) groups
2. Others
 Fixed Sof: H2A(0.5) H2B(0.5) H4A(0.5) H4B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B)
;
_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 0.63108(4) 0.750000 0.59035(9) 0.0242(3) Uani 1 2 d S T P . .
Cu2 Cu 0.47452(3) 0.51757(8) 0.35964(6) 0.0245(2) Uani 1 1 d . . . . .
Cl1 Cl 0.75074(6) 0.750000 0.67973(12) 0.0154(3) Uani 1 2 d S T P . .
Cl2 Cl 0.60349(4) 0.50855(11) 0.44508(8) 0.0140(2) Uani 1 1 d . . . . .
Cl3 Cl 0.44441(6) 0.750000 0.22305(12) 0.0159(3) Uani 1 2 d S T P . .
Cl4 Cl 0.47165(6) 0.250000 0.23648(12) 0.0163(3) Uani 1 2 d S T P . .
N1 N 0.3717(2) 0.250000 0.8348(4) 0.0142(8) Uani 1 2 d S T P . .
N2 N 0.2743(2) 0.250000 1.0158(4) 0.0154(9) Uani 1 2 d S T P . .
H2 H 0.244(4) 0.250000 1.071(8) 0.018 Uiso 1 2 d RS T P . .
C1 C 0.3831(2) 0.4122(5) 0.9172(4) 0.0224(8) Uani 1 1 d . . . . .
H1A H 0.377483 0.516800 0.862689 0.027 Uiso 1 1 calc R . . . .
H1B H 0.434522 0.412371 0.955067 0.027 Uiso 1 1 calc R . . . .
C2 C 0.2920(3) 0.250000 0.7760(5) 0.0290(14) Uani 1 2 d S T P . .
H2A H 0.285191 0.353765 0.721021 0.035 Uiso 0.5 1 calc R . . . .
H2B H 0.285191 0.146235 0.721021 0.035 Uiso 0.5 1 calc R . . . .
H1 H 0.408(5) 0.250000 0.773(9) 0.035 Uiso 1 2 d RS T P . .
C3 C 0.32284(19) 0.4135(5) 1.0272(3) 0.0162(7) Uani 1 1 d . . . . .
H3A H 0.348163 0.416527 1.112779 0.019 Uiso 1 1 calc R . . . .
H3B H 0.290503 0.517582 1.019426 0.019 Uiso 1 1 calc R . . . .
C4 C 0.2331(3) 0.250000 0.8853(5) 0.0197(11) Uani 1 2 d S T P . .
H4A H 0.200598 0.353813 0.878275 0.024 Uiso 0.5 1 calc R . . . .
H4B H 0.200598 0.146187 0.878275 0.024 Uiso 0.5 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 Cu2 2.7763(8) 3_656 ?
Cu1 Cu2 2.7763(8) 5_666 ?
Cu1 Cl1 2.2609(12) . ?
Cu1 Cl2 2.3936(10) . ?
Cu1 Cl2 2.3936(10) 7_575 ?
Cu1 Cl4 2.4960(14) 5_666 ?
Cu2 Cu2 2.9836(13) 5_666 ?
Cu2 Cl2 2.4004(10) 5_666 ?
Cu2 Cl2 2.3958(9) . ?
Cu2 Cl3 2.2973(10) . ?
Cu2 Cl4 2.3790(9) . ?
N1 C1 1.497(5) . ?
N1 C1 1.497(5) 7_565 ?
N1 C2 1.503(6) . ?
N1 H1 0.89(9) . ?
N2 H2 0.76(8) . ?
N2 C3 1.501(4) . ?
N2 C3 1.501(4) 7_565 ?
N2 C4 1.500(6) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C3 1.525(5) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C4 1.503(7) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?

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
Cu2 Cu1 Cu2 93.77(3) 5_666 3_656 ?
Cl1 Cu1 Cu2 122.08(3) . 5_666 ?
Cl1 Cu1 Cu2 122.08(3) . 3_656 ?
Cl1 Cu1 Cl2 115.35(3) . . ?
Cl1 Cu1 Cl2 115.35(3) . 7_575 ?
Cl1 Cu1 Cl4 111.91(5) . 5_666 ?
Cl2 Cu1 Cu2 54.72(2) 7_575 3_656 ?
Cl2 Cu1 Cu2 122.54(4) . 3_656 ?
Cl2 Cu1 Cu2 122.54(4) 7_575 5_666 ?
Cl2 Cu1 Cu2 54.72(2) . 5_666 ?
Cl2 Cu1 Cl2 99.64(5) 7_575 . ?
Cl2 Cu1 Cl4 106.74(3) . 5_666 ?
Cl2 Cu1 Cl4 106.74(3) 7_575 5_666 ?
Cl4 Cu1 Cu2 53.32(2) 5_666 5_666 ?
Cl4 Cu1 Cu2 53.32(2) 5_666 3_656 ?
Cu1 Cu2 Cu2 87.51(3) 5_666 5_666 ?
Cl2 Cu2 Cu1 54.50(3) 5_666 5_666 ?
Cl2 Cu2 Cu1 121.85(3) . 5_666 ?
Cl2 Cu2 Cu2 51.47(3) 5_666 5_666 ?
Cl2 Cu2 Cu2 51.60(3) . 5_666 ?
Cl2 Cu2 Cl2 103.06(3) . 5_666 ?
Cl3 Cu2 Cu1 121.28(4) . 5_666 ?
Cl3 Cu2 Cu2 135.00(5) . 5_666 ?
Cl3 Cu2 Cl2 116.75(4) . . ?
Cl3 Cu2 Cl2 115.44(4) . 5_666 ?
Cl3 Cu2 Cl4 109.48(4) . . ?
Cl4 Cu2 Cu1 57.29(3) . 5_666 ?
Cl4 Cu2 Cu2 115.34(4) . 5_666 ?
Cl4 Cu2 Cl2 100.59(4) . . ?
Cl4 Cu2 Cl2 110.39(4) . 5_666 ?
Cu1 Cl2 Cu2 112.67(4) . . ?
Cu1 Cl2 Cu2 70.78(3) . 5_666 ?
Cu2 Cl2 Cu2 76.94(3) . 5_666 ?
Cu2 Cl3 Cu2 100.05(6) 7_575 . ?
Cu2 Cl4 Cu1 69.38(3) . 5_666 ?
Cu2 Cl4 Cu1 69.38(3) 7_565 5_666 ?
Cu2 Cl4 Cu2 116.83(6) . 7_565 ?
C1 N1 C1 110.3(4) 7_565 . ?
C1 N1 C2 109.9(2) . . ?
C1 N1 C2 109.9(2) 7_565 . ?
C1 N1 H1 107(3) 7_565 . ?
C1 N1 H1 107(3) . . ?
C2 N1 H1 112(5) . . ?
C3 N2 H2 109(3) . . ?
C3 N2 H2 109(3) 7_565 . ?
C3 N2 C3 111.2(4) . 7_565 ?
C4 N2 H2 109(5) . . ?
C4 N2 C3 109.5(3) . 7_565 ?
C4 N2 C3 109.5(3) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C3 108.7(3) . . ?
H1A C1 H1B 108.3 . . ?
C3 C1 H1A 109.9 . . ?
C3 C1 H1B 109.9 . . ?
N1 C2 H2A 109.8 . . ?
N1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.2 . . ?
C4 C2 N1 109.4(4) . . ?
C4 C2 H2A 109.8 . . ?
C4 C2 H2B 109.8 . . ?
N2 C3 C1 108.7(3) . . ?
N2 C3 H3A 109.9 . . ?
N2 C3 H3B 109.9 . . ?
C1 C3 H3A 109.9 . . ?
C1 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N2 C4 C2 108.9(4) . . ?
N2 C4 H4A 109.9 . . ?
N2 C4 H4B 109.9 . . ?
C2 C4 H4A 109.9 . . ?
C2 C4 H4B 109.9 . . ?
H4A C4 H4B 108.3 . . ?

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 C1 C3 N2 1.1(4) . . . . ?
N1 C2 C4 N2 0.000(1) . . . . ?
C1 N1 C1 C3 -61.6(4) 7_565 . . . ?
C1 N1 C2 C4 60.8(3) 7_565 . . . ?
C1 N1 C2 C4 -60.8(3) . . . . ?
C2 N1 C1 C3 59.7(4) . . . . ?
C3 N2 C3 C1 59.5(5) 7_565 . . . ?
C3 N2 C4 C2 -61.1(3) 7_565 . . . ?
C3 N2 C4 C2 61.1(3) . . . . ?
C4 N2 C3 C1 -61.7(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.509
_oxdiff_exptl_absorpt_empirical_full_min 0.695
####################################################################### 
# 
# 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_781
_database_code_depnum_ccdc_archive 'CCDC 2085787'
loop_
_audit_author_name
_audit_author_address
'Evgeny Goreshnik'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2021-05-25 deposited with the CCDC.	2021-09-27 downloaded from the CCDC.
;
_audit_creation_date             2021-04-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_SHELXL_version_number           2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl22 Cu12, H2 O, 5(C6 H14 N2)'
_chemical_formula_sum            'C30 H72 Cl22 Cu12 N10 O'
_chemical_formula_weight         2131.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu Cl N2 C6 H13'
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'
O O 0.0106 0.0060 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6571(5)
_cell_length_b                   35.6654(14)
_cell_length_c                   18.7517(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.303(6)
_cell_angle_gamma                90
_cell_volume                     6258.3(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7915
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.7530
_cell_measurement_theta_min      3.5320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.966
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4208
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -23 23 0.0090
1 24 -23 0.0378
-14 -3 6 0.1692
14 3 -6 0.1278
2 44 11 0.0367
-2 -44 -11 0.0367
0 45 -11 0.0468
-2 -45 12 0.0184

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.055
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
-0.2890 -23.4853 22.7711 -0.9725 0.2329 0.0092
0.9353 23.5668 -22.9968 0.9709 -0.2326 -0.0567
-13.5971 -2.5235 5.5284 -0.0012 0.0013 1.0000
13.5975 2.6044 -5.6066 0.0045 -0.0021 -1.0000
1.9660 43.9359 10.9264 -0.2282 -0.9518 -0.2050
-1.9660 -43.9359 -10.9264 0.2282 0.9518 0.2050
-0.2360 45.0904 -11.1952 0.6499 -0.7600 -0.0092
-2.4357 -44.6179 12.0331 -0.6359 0.7440 0.2051

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            14328
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.449
_diffrn_reflns_theta_min         1.142
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -7.00  75.00   1.00  225.00    --    9.12  57.00-150.00   82
  2  ω     30.00  82.00   1.00  225.00    --    9.12  57.00 120.00   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0162068000
_diffrn_orient_matrix_UB_12      0.0049376000
_diffrn_orient_matrix_UB_13      -0.0378192000
_diffrn_orient_matrix_UB_21      -0.0004407000
_diffrn_orient_matrix_UB_22      -0.0192486000
_diffrn_orient_matrix_UB_23      -0.0096310000
_diffrn_orient_matrix_UB_31      -0.0739900000
_diffrn_orient_matrix_UB_32      -0.0009721000
_diffrn_orient_matrix_UB_33      -0.0015382000
_diffrn_oxdiff_digest_frames     
;
0170a1016cc72c61265a04d3181134e8bd001422962
;
_diffrn_oxdiff_digest_hkl        
;
017e8489ff3715ecc747ba593efa29815f5089
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13196
_reflns_number_total             14328
_reflns_odcompleteness_completeness 83.48
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.17
_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    ?
_refine_diff_density_max         0.851
_refine_diff_density_min         -0.743
_refine_diff_density_rms         0.170
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         14328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0413
_refine_ls_restrained_S_all      0.993
_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)+(0.0650P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0953
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Sof(Cu8B)=1-FVAR(1)
 Sof(Cu8A)=FVAR(1)
 Fixed X: H1C(0.81901) H1D(0.86444)
 Fixed Y: H1C(0.53974) H1D(0.52904)
 Fixed Z: H1C(0.737399) H1D(0.6726)
3.a Ternary CH refined with riding coordinates:
 N1(H1), N2(H2), N3(H3), N4(H4), N5(H5), N6(H6), N7(H7), N8(H8), N9(H9),
 N10(H10)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B),
  C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,
 H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,H30B)
;
_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 0.21588(4) 0.40532(2) 0.54188(2) 0.01928(7) Uani 1 1 d . . . . .
Cu2 Cu 0.40327(4) 0.42670(2) 0.67607(2) 0.02296(8) Uani 1 1 d . . . . .
Cu3 Cu 0.67107(4) 0.45151(2) 0.76231(2) 0.02348(8) Uani 1 1 d . . . . .
Cu4 Cu 0.60192(4) 0.36844(2) 0.70545(2) 0.02254(8) Uani 1 1 d . . . . .
Cu5 Cu 0.28019(4) 0.65406(2) 0.77443(2) 0.02370(8) Uani 1 1 d . . . . .
Cu6 Cu 0.45153(4) 0.59302(2) 0.81709(2) 0.03144(9) Uani 1 1 d . . . . .
Cu7 Cu 0.68436(4) 0.61755(2) 0.94404(2) 0.02810(9) Uani 1 1 d . . . . .
Cu8A Cu 0.45911(5) 0.68953(3) 0.39641(3) 0.0287(2) Uani 0.916(4) 1 d . . P A 1
Cu8B Cu 0.4657(5) 0.7097(3) 0.3817(3) 0.026(2) Uani 0.084(4) 1 d . . P A 2
Cu9 Cu 0.69213(4) 0.54539(2) 0.86335(2) 0.02846(9) Uani 1 1 d . . . . .
Cu10 Cu 0.43065(4) 0.74005(2) 0.49304(2) 0.02953(9) Uani 1 1 d . . . . .
Cu11 Cu 0.22104(4) 0.79566(2) 0.51050(2) 0.02625(8) Uani 1 1 d . . . . .
Cu13 Cu 0.24501(7) 0.71019(2) 0.57243(3) 0.04816(14) Uani 1 1 d . . . . .
Cl1 Cl 0.21967(7) 0.44839(2) 0.45036(3) 0.02143(13) Uani 1 1 d . . . . .
Cl2 Cl 0.06117(6) 0.35630(2) 0.49669(3) 0.01336(10) Uani 1 1 d . . . . .
Cl3 Cl 0.45303(6) 0.37859(2) 0.58614(3) 0.01386(11) Uani 1 1 d . . . . .
Cl4 Cl 0.15723(6) 0.43560(2) 0.64218(3) 0.02089(12) Uani 1 1 d . . . . .
Cl5 Cl 0.53972(7) 0.47548(2) 0.65694(4) 0.02290(13) Uani 1 1 d . . . . .
Cl6 Cl 0.44615(7) 0.39118(2) 0.78411(3) 0.01956(12) Uani 1 1 d . . . . .
Cl7 Cl 0.81259(6) 0.40019(2) 0.75229(4) 0.02333(13) Uani 1 1 d . . . . .
Cl8 Cl 0.73352(7) 0.48108(2) 0.87233(3) 0.02014(12) Uani 1 1 d . . . . .
Cl9 Cl 0.58181(8) 0.56516(2) 0.74652(3) 0.02373(13) Uani 1 1 d . . . . .
Cl10 Cl 0.87753(7) 0.58298(2) 0.93012(4) 0.02202(13) Uani 1 1 d . . . . .
Cl11 Cl 0.51510(6) 0.56080(2) 0.94614(3) 0.01560(11) Uani 1 1 d . . . . .
Cl12 Cl 0.20591(7) 0.59139(2) 0.78317(3) 0.01887(12) Uani 1 1 d . . . . .
Cl13 Cl 0.53253(6) 0.65431(2) 0.85652(3) 0.01617(11) Uani 1 1 d . . . . .
Cl14 Cl 0.17597(6) 0.70139(2) 0.82192(3) 0.01658(11) Uani 1 1 d . . . . .
Cl15 Cl 0.27835(7) 0.66157(2) 0.65271(3) 0.01956(12) Uani 1 1 d . . . . .
Cl16 Cl 0.09485(8) 0.75724(2) 0.56809(5) 0.02955(15) Uani 1 1 d . . . . .
Cl17 Cl 0.29177(6) 0.67999(2) 0.47077(3) 0.01665(11) Uani 1 1 d . . . . .
Cl18 Cl 0.50481(7) 0.75512(2) 0.61571(3) 0.02296(13) Uani 1 1 d . . . . .
Cl19 Cl 0.65130(6) 0.72194(2) 0.46836(3) 0.01644(11) Uani 1 1 d . . . . .
Cl20 Cl 0.29591(7) 0.78084(2) 0.41016(3) 0.02020(12) Uani 1 1 d . . . . .
Cl21 Cl 0.23808(8) 0.85483(2) 0.56019(4) 0.02472(13) Uani 1 1 d . . . . .
Cl22 Cl 0.36060(7) 0.69575(2) 0.27296(3) 0.02088(12) Uani 1 1 d . . . . .
O1 O 0.8967(2) 0.53394(8) 0.71919(12) 0.0342(5) Uani 1 1 d . . . . .
H1C H 0.819010 0.539740 0.737399 0.051 Uiso 1 1 d R . . . .
H1D H 0.864440 0.529040 0.672600 0.051 Uiso 1 1 d R . . . .
N1 N 0.2477(2) 0.45601(6) 0.90735(12) 0.0169(4) Uani 1 1 d . . . . .
H1 H 0.290249 0.437427 0.944870 0.018(8) Uiso 1 1 calc R . . . .
N2 N 0.1380(2) 0.50292(5) 0.81337(10) 0.0099(3) Uani 1 1 d . . . . .
H2 H 0.094443 0.521489 0.776042 0.005(6) Uiso 1 1 calc R . . . .
C1 C 0.1383(3) 0.43760(7) 0.84864(15) 0.0199(5) Uani 1 1 d . . . . .
H1A H 0.076370 0.422202 0.870167 0.024 Uiso 1 1 calc R . . . .
H1B H 0.183864 0.421596 0.819348 0.024 Uiso 1 1 calc R . . . .
C2 C 0.1806(3) 0.48635(8) 0.94181(14) 0.0233(5) Uani 1 1 d . . . . .
H2A H 0.246943 0.495029 0.986403 0.028 Uiso 1 1 calc R . . . .
H2B H 0.095806 0.476890 0.954749 0.028 Uiso 1 1 calc R . . . .
C3 C 0.3622(2) 0.47260(8) 0.87586(16) 0.0197(5) Uani 1 1 d . . . . .
H3A H 0.419853 0.452907 0.862081 0.024 Uiso 1 1 calc R . . . .
H3B H 0.424035 0.488678 0.911821 0.024 Uiso 1 1 calc R . . . .
C4 C 0.0516(2) 0.46772(6) 0.80061(14) 0.0137(4) Uani 1 1 d . . . . .
H4A H 0.031921 0.460502 0.749208 0.016 Uiso 1 1 calc R . . . .
H4B H -0.038667 0.471427 0.813578 0.016 Uiso 1 1 calc R . . . .
C5 C 0.1412(3) 0.51816(7) 0.88815(14) 0.0168(5) Uani 1 1 d . . . . .
H5A H 0.048208 0.528127 0.889143 0.020 Uiso 1 1 calc R . . . .
H5B H 0.211073 0.538151 0.900728 0.020 Uiso 1 1 calc R . . . .
C6 C 0.2876(2) 0.49528(7) 0.80831(14) 0.0156(5) Uani 1 1 d . . . . .
H6A H 0.337953 0.518692 0.806795 0.019 Uiso 1 1 calc R . . . .
H6B H 0.286658 0.481291 0.763828 0.019 Uiso 1 1 calc R . . . .
N3 N 0.2878(2) 0.64021(6) 1.09657(12) 0.0172(4) Uani 1 1 d . . . . .
H3 H 0.319632 0.631054 1.147264 0.021 Uiso 1 1 calc R . . . .
N4 N 0.2083(2) 0.66313(6) 0.96898(11) 0.0141(4) Uani 1 1 d . . . . .
H4 H 0.176671 0.672388 0.918348 0.017 Uiso 1 1 calc R . . . .
C7 C 0.1342(4) 0.64835(13) 1.0799(2) 0.0421(9) Uani 1 1 d . . . . .
H7A H 0.113816 0.664684 1.117408 0.051 Uiso 1 1 calc R . . . .
H7B H 0.080932 0.625260 1.079465 0.051 Uiso 1 1 calc R . . . .
C8 C 0.3174(4) 0.61129(8) 1.04548(16) 0.0336(7) Uani 1 1 d . . . . .
H8A H 0.277161 0.587443 1.055007 0.040 Uiso 1 1 calc R . . . .
H8B H 0.419756 0.608178 1.052763 0.040 Uiso 1 1 calc R . . . .
C9 C 0.3688(4) 0.67485(9) 1.08828(16) 0.0301(7) Uani 1 1 d . . . . .
H9A H 0.470673 0.670270 1.105275 0.036 Uiso 1 1 calc R . . . .
H9B H 0.343571 0.694951 1.117566 0.036 Uiso 1 1 calc R . . . .
C10 C 0.0896(3) 0.66725(8) 1.00523(16) 0.0214(5) Uani 1 1 d . . . . .
H10A H 0.003746 0.655565 0.975648 0.026 Uiso 1 1 calc R . . . .
H10B H 0.069830 0.693585 1.011075 0.026 Uiso 1 1 calc R . . . .
C11 C 0.2511(3) 0.62366(7) 0.96699(15) 0.0203(5) Uani 1 1 d . . . . .
H11A H 0.319680 0.621011 0.937271 0.024 Uiso 1 1 calc R . . . .
H11B H 0.168393 0.608291 0.945583 0.024 Uiso 1 1 calc R . . . .
C12 C 0.3321(3) 0.68580(8) 1.00848(15) 0.0218(5) Uani 1 1 d . . . . .
H12A H 0.308564 0.712261 1.003456 0.026 Uiso 1 1 calc R . . . .
H12B H 0.413236 0.681312 0.987737 0.026 Uiso 1 1 calc R . . . .
N5 N 0.2859(2) 0.52791(6) 0.51717(13) 0.0171(4) Uani 1 1 d . . . . .
H5 H 0.301758 0.501154 0.510324 0.002(6) Uiso 1 1 calc R . . . .
N6 N 0.2437(2) 0.59541(5) 0.53473(11) 0.0124(4) Uani 1 1 d . . . . .
H6 H 0.227726 0.622084 0.542405 0.020(8) Uiso 1 1 calc R . . . .
C13 C 0.2220(3) 0.53264(7) 0.58054(16) 0.0205(5) Uani 1 1 d . . . . .
H13A H 0.292832 0.527508 0.626048 0.025 Uiso 1 1 calc R . . . .
H13B H 0.143168 0.515295 0.576640 0.025 Uiso 1 1 calc R . . . .
C14 C 0.4253(3) 0.54792(7) 0.53129(15) 0.0183(5) Uani 1 1 d . . . . .
H14A H 0.458745 0.549173 0.486635 0.022 Uiso 1 1 calc R . . . .
H14B H 0.496496 0.534923 0.568690 0.022 Uiso 1 1 calc R . . . .
C15 C 0.1873(3) 0.54315(7) 0.44842(14) 0.0165(5) Uani 1 1 d . . . . .
H15A H 0.091025 0.533823 0.443560 0.020 Uiso 1 1 calc R . . . .
H15B H 0.219090 0.535444 0.405470 0.020 Uiso 1 1 calc R . . . .
C16 C 0.1694(3) 0.57248(7) 0.58046(14) 0.0170(5) Uani 1 1 d . . . . .
H16A H 0.066876 0.573427 0.560109 0.020 Uiso 1 1 calc R . . . .
H16B H 0.190373 0.582152 0.630330 0.020 Uiso 1 1 calc R . . . .
C17 C 0.4002(3) 0.58723(7) 0.55739(13) 0.0169(5) Uani 1 1 d . . . . .
H17A H 0.434089 0.588772 0.610498 0.020 Uiso 1 1 calc R . . . .
H17B H 0.452177 0.605452 0.535668 0.020 Uiso 1 1 calc R . . . .
C18 C 0.1899(3) 0.58618(7) 0.45493(12) 0.0156(5) Uani 1 1 d . . . . .
H18A H 0.252427 0.596803 0.426924 0.019 Uiso 1 1 calc R . . . .
H18B H 0.094640 0.596305 0.436059 0.019 Uiso 1 1 calc R . . . .
N7 N 0.7585(2) 0.67289(6) 0.75300(11) 0.0161(4) Uani 1 1 d . . . . .
H7 H 0.732540 0.675261 0.800129 0.024(9) Uiso 1 1 calc R . . . .
N8 N 0.8227(2) 0.66707(6) 0.63362(11) 0.0169(4) Uani 1 1 d . . . . .
H8 H 0.848443 0.664531 0.586452 0.051(13) Uiso 1 1 calc R . . . .
C19 C 0.6282(2) 0.66298(8) 0.69489(15) 0.0189(5) Uani 1 1 d . . . . .
H19A H 0.555770 0.682146 0.692087 0.023 Uiso 1 1 calc R . . . .
H19B H 0.589776 0.639316 0.706797 0.023 Uiso 1 1 calc R . . . .
C20 C 0.8673(3) 0.64261(7) 0.75942(14) 0.0147(4) Uani 1 1 d . . . . .
H20A H 0.829213 0.619097 0.772331 0.018 Uiso 1 1 calc R . . . .
H20B H 0.952041 0.648819 0.797523 0.018 Uiso 1 1 calc R . . . .
C21 C 0.8184(3) 0.70970(7) 0.73526(14) 0.0157(4) Uani 1 1 d . . . . .
H21A H 0.901829 0.716385 0.773812 0.019 Uiso 1 1 calc R . . . .
H21B H 0.747579 0.729360 0.731622 0.019 Uiso 1 1 calc R . . . .
C22 C 0.6672(3) 0.65989(9) 0.62198(15) 0.0235(5) Uani 1 1 d . . . . .
H22A H 0.644122 0.635029 0.601531 0.028 Uiso 1 1 calc R . . . .
H22B H 0.613206 0.678047 0.587573 0.028 Uiso 1 1 calc R . . . .
C23 C 0.9043(4) 0.63904(8) 0.68598(16) 0.0260(6) Uani 1 1 d . . . . .
H23A H 1.005921 0.643039 0.692271 0.031 Uiso 1 1 calc R . . . .
H23B H 0.881265 0.613983 0.666520 0.031 Uiso 1 1 calc R . . . .
C24 C 0.8590(3) 0.70539(8) 0.66233(14) 0.0218(5) Uani 1 1 d . . . . .
H24A H 0.807701 0.723662 0.627304 0.026 Uiso 1 1 calc R . . . .
H24B H 0.960598 0.709779 0.669328 0.026 Uiso 1 1 calc R . . . .
N9 N 0.3883(3) 0.78800(6) 0.73752(12) 0.0207(5) Uani 1 1 d . . . . .
H9 H 0.386550 0.778030 0.688612 0.037(11) Uiso 1 1 calc R . . . .
N10 N 0.3905(3) 0.81276(7) 0.85954(12) 0.0280(6) Uani 1 1 d . . . . .
H10 H 0.390377 0.822947 0.908070 0.038(11) Uiso 1 1 calc R . . . .
C25 C 0.2415(4) 0.79282(10) 0.74287(19) 0.0369(8) Uani 1 1 d . . . . .
H25A H 0.195243 0.768594 0.741347 0.044 Uiso 1 1 calc R . . . .
H25B H 0.188514 0.807708 0.701856 0.044 Uiso 1 1 calc R . . . .
C26 C 0.4651(3) 0.76098(8) 0.79341(17) 0.0264(6) Uani 1 1 d . . . . .
H26A H 0.565406 0.760129 0.793250 0.032 Uiso 1 1 calc R . . . .
H26B H 0.425137 0.736069 0.782611 0.032 Uiso 1 1 calc R . . . .
C27 C 0.4634(3) 0.82478(8) 0.74608(16) 0.0219(5) Uani 1 1 d . . . . .
H27A H 0.408214 0.843057 0.712425 0.026 Uiso 1 1 calc R . . . .
H27B H 0.556423 0.822249 0.735626 0.026 Uiso 1 1 calc R . . . .
C28 C 0.2436(4) 0.81217(15) 0.8139(2) 0.0533(13) Uani 1 1 d . . . . .
H28A H 0.208282 0.837603 0.804368 0.064 Uiso 1 1 calc R . . . .
H28B H 0.182252 0.798999 0.839429 0.064 Uiso 1 1 calc R . . . .
C29 C 0.4485(3) 0.77404(7) 0.86865(13) 0.0176(5) Uani 1 1 d . . . . .
H29A H 0.383757 0.757567 0.885901 0.021 Uiso 1 1 calc R . . . .
H29B H 0.540336 0.773709 0.904323 0.021 Uiso 1 1 calc R . . . .
C30 C 0.4796(5) 0.83713(9) 0.82474(18) 0.0441(10) Uani 1 1 d . . . . .
H30A H 0.578955 0.835352 0.851668 0.053 Uiso 1 1 calc R . . . .
H30B H 0.449535 0.863033 0.825862 0.053 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 Cu2 2.8175(5) . ?
Cu1 Cl1 2.3104(7) . ?
Cu1 Cl2 2.3197(7) . ?
Cu1 Cl3 2.4295(7) . ?
Cu1 Cl4 2.3560(7) . ?
Cu2 Cu3 2.8320(5) . ?
Cu2 Cu4 2.7891(5) . ?
Cu2 Cl3 2.5336(6) . ?
Cu2 Cl4 2.3247(7) . ?
Cu2 Cl5 2.2639(7) . ?
Cu2 Cl6 2.3379(7) . ?
Cu3 Cl5 2.2372(7) . ?
Cu3 Cl7 2.3194(7) . ?
Cu3 Cl8 2.2623(7) . ?
Cu4 Cu8A 2.7774(8) 3_666 ?
Cu4 Cl3 2.3695(7) . ?
Cu4 Cl6 2.4885(7) . ?
Cu4 Cl7 2.3045(7) . ?
Cu4 Cl22 2.3373(7) 3_666 ?
Cu5 Cu6 2.7318(6) . ?
Cu5 Cl12 2.3655(7) . ?
Cu5 Cl13 2.5406(7) . ?
Cu5 Cl14 2.2580(7) . ?
Cu5 Cl15 2.2938(7) . ?
Cu6 Cu7 2.9738(6) . ?
Cu6 Cu9 2.8355(6) . ?
Cu6 Cl9 2.2680(8) . ?
Cu6 Cl11 2.6114(7) . ?
Cu6 Cl12 2.2997(7) . ?
Cu6 Cl13 2.3774(7) . ?
Cu7 Cu9 2.9955(6) . ?
Cu7 Cl10 2.3041(7) . ?
Cu7 Cl11 2.6078(7) . ?
Cu7 Cl13 2.3182(7) . ?
Cu7 Cl21 2.3292(7) 4_676 ?
Cu8A Cu10 2.6174(7) . ?
Cu8A Cl3 2.5677(13) 3_666 ?
Cu8A Cl17 2.4050(9) . ?
Cu8A Cl19 2.3160(8) . ?
Cu8A Cl22 2.2859(9) . ?
Cu8B Cu10 2.449(4) . ?
Cu8B Cl19 2.146(5) . ?
Cu8B Cl22 2.100(5) . ?
Cu9 Cl8 2.3271(7) . ?
Cu9 Cl9 2.2976(7) . ?
Cu9 Cl10 2.3372(7) . ?
Cu9 Cl11 2.6356(7) . ?
Cu10 Cu11 2.9097(5) . ?
Cu10 Cu13 2.8075(7) . ?
Cu10 Cl17 2.5069(7) . ?
Cu10 Cl18 2.2976(7) . ?
Cu10 Cl19 2.3789(7) . ?
Cu10 Cl20 2.2861(7) . ?
Cu11 Cl16 2.2759(8) . ?
Cu11 Cl20 2.2393(7) . ?
Cu11 Cl21 2.2963(8) . ?
Cu13 Cl15 2.2668(7) . ?
Cu13 Cl16 2.2060(7) . ?
Cu13 Cl17 2.3289(7) . ?
O1 H1C 0.922(2) . ?
O1 H1D 0.870(2) . ?
N1 H1 0.9800 . ?
N1 C1 1.478(3) . ?
N1 C2 1.488(3) . ?
N1 C3 1.498(3) . ?
N2 H2 0.9800 . ?
N2 C4 1.494(3) . ?
N2 C5 1.497(3) . ?
N2 C6 1.496(3) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C4 1.514(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 C5 1.502(4) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C6 1.525(4) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
N3 H3 0.9800 . ?
N3 C7 1.468(4) . ?
N3 C8 1.483(4) . ?
N3 C9 1.491(4) . ?
N4 H4 0.9800 . ?
N4 C10 1.478(3) . ?
N4 C11 1.470(3) . ?
N4 C12 1.481(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C10 1.518(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C11 1.518(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C12 1.502(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
N5 H5 0.9800 . ?
N5 C13 1.477(3) . ?
N5 C14 1.489(3) . ?
N5 C15 1.503(3) . ?
N6 H6 0.9800 . ?
N6 C16 1.491(3) . ?
N6 C17 1.494(3) . ?
N6 C18 1.495(3) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C16 1.509(4) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C17 1.524(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C18 1.539(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
N7 H7 0.9800 . ?
N7 C19 1.489(3) . ?
N7 C20 1.490(3) . ?
N7 C21 1.504(3) . ?
N8 H8 0.9800 . ?
N8 C22 1.486(3) . ?
N8 C23 1.484(3) . ?
N8 C24 1.479(3) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C22 1.509(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C23 1.511(4) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C24 1.521(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
N9 H9 0.9800 . ?
N9 C25 1.455(4) . ?
N9 C26 1.481(4) . ?
N9 C27 1.488(3) . ?
N10 H10 0.9800 . ?
N10 C28 1.464(5) . ?
N10 C29 1.484(3) . ?
N10 C30 1.483(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C28 1.496(6) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C29 1.531(4) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C30 1.510(4) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?

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
Cl1 Cu1 Cu2 111.03(2) . . ?
Cl1 Cu1 Cl2 110.90(2) . . ?
Cl1 Cu1 Cl3 109.15(3) . . ?
Cl1 Cu1 Cl4 109.83(3) . . ?
Cl2 Cu1 Cu2 138.06(2) . . ?
Cl2 Cu1 Cl3 107.27(2) . . ?
Cl2 Cu1 Cl4 112.14(3) . . ?
Cl3 Cu1 Cu2 57.172(17) . . ?
Cl4 Cu1 Cu2 52.484(18) . . ?
Cl4 Cu1 Cl3 107.42(2) . . ?
Cu1 Cu2 Cu3 152.746(17) . . ?
Cu4 Cu2 Cu1 103.498(16) . . ?
Cu4 Cu2 Cu3 68.500(13) . . ?
Cl3 Cu2 Cu1 53.687(16) . . ?
Cl3 Cu2 Cu3 107.162(19) . . ?
Cl3 Cu2 Cu4 52.602(16) . . ?
Cl4 Cu2 Cu1 53.502(18) . . ?
Cl4 Cu2 Cu3 147.24(2) . . ?
Cl4 Cu2 Cu4 139.67(2) . . ?
Cl4 Cu2 Cl3 105.04(2) . . ?
Cl4 Cu2 Cl6 105.14(3) . . ?
Cl5 Cu2 Cu1 109.70(2) . . ?
Cl5 Cu2 Cu3 50.593(19) . . ?
Cl5 Cu2 Cu4 101.82(2) . . ?
Cl5 Cu2 Cl3 101.62(3) . . ?
Cl5 Cu2 Cl4 116.58(3) . . ?
Cl5 Cu2 Cl6 124.63(3) . . ?
Cl6 Cu2 Cu1 124.36(2) . . ?
Cl6 Cu2 Cu3 74.53(2) . . ?
Cl6 Cu2 Cu4 57.264(18) . . ?
Cl6 Cu2 Cl3 100.82(2) . . ?
Cl5 Cu3 Cu2 51.43(2) . . ?
Cl5 Cu3 Cl7 116.54(3) . . ?
Cl5 Cu3 Cl8 126.34(3) . . ?
Cl7 Cu3 Cu2 100.40(2) . . ?
Cl8 Cu3 Cu2 131.80(2) . . ?
Cl8 Cu3 Cl7 114.34(3) . . ?
Cu8A Cu4 Cu2 113.58(2) 3_666 . ?
Cl3 Cu4 Cu2 58.150(17) . . ?
Cl3 Cu4 Cu8A 59.22(3) . 3_666 ?
Cl3 Cu4 Cl6 101.25(2) . . ?
Cl6 Cu4 Cu2 52.210(17) . . ?
Cl6 Cu4 Cu8A 126.42(2) . 3_666 ?
Cl7 Cu4 Cu2 102.03(2) . . ?
Cl7 Cu4 Cu8A 130.19(2) . 3_666 ?
Cl7 Cu4 Cl3 123.88(3) . . ?
Cl7 Cu4 Cl6 102.70(3) . . ?
Cl7 Cu4 Cl22 109.33(3) . 3_666 ?
Cl22 Cu4 Cu2 146.45(2) 3_666 . ?
Cl22 Cu4 Cu8A 52.24(3) 3_666 3_666 ?
Cl22 Cu4 Cl3 110.19(2) 3_666 . ?
Cl22 Cu4 Cl6 107.88(3) 3_666 . ?
Cl12 Cu5 Cu6 53.047(19) . . ?
Cl12 Cu5 Cl13 102.90(2) . . ?
Cl13 Cu5 Cu6 53.455(17) . . ?
Cl14 Cu5 Cu6 140.99(2) . . ?
Cl14 Cu5 Cl12 120.45(3) . . ?
Cl14 Cu5 Cl13 102.28(2) . . ?
Cl14 Cu5 Cl15 114.23(3) . . ?
Cl15 Cu5 Cu6 103.87(2) . . ?
Cl15 Cu5 Cl12 104.56(3) . . ?
Cl15 Cu5 Cl13 111.90(3) . . ?
Cu5 Cu6 Cu7 106.466(17) . . ?
Cu5 Cu6 Cu9 163.373(19) . . ?
Cu9 Cu6 Cu7 62.027(14) . . ?
Cl9 Cu6 Cu5 124.15(3) . . ?
Cl9 Cu6 Cu7 100.21(2) . . ?
Cl9 Cu6 Cu9 52.076(19) . . ?
Cl9 Cu6 Cl11 108.10(3) . . ?
Cl9 Cu6 Cl12 120.70(3) . . ?
Cl9 Cu6 Cl13 113.39(3) . . ?
Cl11 Cu6 Cu5 127.49(2) . . ?
Cl11 Cu6 Cu7 55.209(18) . . ?
Cl11 Cu6 Cu9 57.701(18) . . ?
Cl12 Cu6 Cu5 55.282(19) . . ?
Cl12 Cu6 Cu7 138.85(2) . . ?
Cl12 Cu6 Cu9 141.32(2) . . ?
Cl12 Cu6 Cl11 103.62(3) . . ?
Cl12 Cu6 Cl13 110.30(3) . . ?
Cl13 Cu6 Cu5 59.152(19) . . ?
Cl13 Cu6 Cu7 49.827(17) . . ?
Cl13 Cu6 Cu9 105.90(2) . . ?
Cl13 Cu6 Cl11 97.61(2) . . ?
Cu6 Cu7 Cu9 56.720(13) . . ?
Cl10 Cu7 Cu6 103.01(2) . . ?
Cl10 Cu7 Cu9 50.289(19) . . ?
Cl10 Cu7 Cl11 96.58(2) . . ?
Cl10 Cu7 Cl13 127.64(3) . . ?
Cl10 Cu7 Cl21 109.44(3) . 4_676 ?
Cl11 Cu7 Cu6 55.321(17) . . ?
Cl11 Cu7 Cu9 55.597(18) . . ?
Cl13 Cu7 Cu6 51.593(18) . . ?
Cl13 Cu7 Cu9 102.63(2) . . ?
Cl13 Cu7 Cl11 99.23(2) . . ?
Cl13 Cu7 Cl21 112.24(3) . 4_676 ?
Cl21 Cu7 Cu6 145.35(3) 4_676 . ?
Cl21 Cu7 Cu9 143.91(2) 4_676 . ?
Cl21 Cu7 Cl11 108.05(3) 4_676 . ?
Cu10 Cu8A Cu4 161.40(3) . 3_666 ?
Cl3 Cu8A Cu4 52.45(2) 3_666 3_666 ?
Cl3 Cu8A Cu10 130.62(4) 3_666 . ?
Cl17 Cu8A Cu4 103.57(4) . 3_666 ?
Cl17 Cu8A Cu10 59.71(2) . . ?
Cl17 Cu8A Cl3 92.32(5) . 3_666 ?
Cl19 Cu8A Cu4 140.85(3) . 3_666 ?
Cl19 Cu8A Cu10 57.27(2) . . ?
Cl19 Cu8A Cl3 101.89(3) . 3_666 ?
Cl19 Cu8A Cl17 106.82(3) . . ?
Cl22 Cu8A Cu4 53.93(2) . 3_666 ?
Cl22 Cu8A Cu10 123.07(5) . . ?
Cl22 Cu8A Cl3 105.23(3) . 3_666 ?
Cl22 Cu8A Cl17 115.45(3) . . ?
Cl22 Cu8A Cl19 127.92(6) . . ?
Cl19 Cu8B Cu10 61.95(12) . . ?
Cl22 Cu8B Cu10 142.8(3) . . ?
Cl22 Cu8B Cl19 153.7(3) . . ?
Cu6 Cu9 Cu7 61.254(14) . . ?
Cl8 Cu9 Cu6 136.52(2) . . ?
Cl8 Cu9 Cu7 146.66(2) . . ?
Cl8 Cu9 Cl10 115.55(3) . . ?
Cl8 Cu9 Cl11 106.72(2) . . ?
Cl9 Cu9 Cu6 51.14(2) . . ?
Cl9 Cu9 Cu7 98.88(2) . . ?
Cl9 Cu9 Cl8 113.73(3) . . ?
Cl9 Cu9 Cl10 116.63(3) . . ?
Cl9 Cu9 Cl11 106.39(3) . . ?
Cl10 Cu9 Cu6 106.36(2) . . ?
Cl10 Cu9 Cu7 49.321(19) . . ?
Cl10 Cu9 Cl11 95.01(2) . . ?
Cl11 Cu9 Cu6 56.877(18) . . ?
Cl11 Cu9 Cu7 54.724(17) . . ?
Cu8A Cu10 Cu11 137.91(2) . . ?
Cu8A Cu10 Cu13 107.22(3) . . ?
Cu8B Cu10 Cu11 130.06(19) . . ?
Cu8B Cu10 Cu13 121.7(3) . . ?
Cu8B Cu10 Cl17 70.2(3) . . ?
Cu13 Cu10 Cu11 69.255(15) . . ?
Cl17 Cu10 Cu8A 55.93(3) . . ?
Cl17 Cu10 Cu11 104.05(2) . . ?
Cl17 Cu10 Cu13 51.603(19) . . ?
Cl18 Cu10 Cu8A 142.56(3) . . ?
Cl18 Cu10 Cu8B 151.97(15) . . ?
Cl18 Cu10 Cu11 77.37(2) . . ?
Cl18 Cu10 Cu13 68.89(3) . . ?
Cl18 Cu10 Cl17 112.85(3) . . ?
Cl18 Cu10 Cl19 100.70(3) . . ?
Cl19 Cu10 Cu8A 54.98(2) . . ?
Cl19 Cu10 Cu8B 52.76(12) . . ?
Cl19 Cu10 Cu11 152.68(2) . . ?
Cl19 Cu10 Cu13 136.07(2) . . ?
Cl19 Cu10 Cl17 101.75(2) . . ?
Cl20 Cu10 Cu8A 96.14(3) . . ?
Cl20 Cu10 Cu8B 82.9(2) . . ?
Cl20 Cu10 Cu11 49.283(18) . . ?
Cl20 Cu10 Cu13 105.73(2) . . ?
Cl20 Cu10 Cl17 103.84(3) . . ?
Cl20 Cu10 Cl18 121.07(3) . . ?
Cl20 Cu10 Cl19 115.30(3) . . ?
Cl16 Cu11 Cu10 96.42(2) . . ?
Cl16 Cu11 Cl21 110.72(3) . . ?
Cl20 Cu11 Cu10 50.695(19) . . ?
Cl20 Cu11 Cl16 125.34(3) . . ?
Cl20 Cu11 Cl21 123.53(3) . . ?
Cl21 Cu11 Cu10 133.63(3) . . ?
Cl15 Cu13 Cu10 129.62(3) . . ?
Cl15 Cu13 Cl17 99.51(3) . . ?
Cl16 Cu13 Cu10 101.07(3) . . ?
Cl16 Cu13 Cl15 126.20(3) . . ?
Cl16 Cu13 Cl17 125.47(3) . . ?
Cl17 Cu13 Cu10 57.52(2) . . ?
Cu1 Cl3 Cu2 69.141(18) . . ?
Cu1 Cl3 Cu8A 131.97(3) . 3_666 ?
Cu2 Cl3 Cu8A 131.84(3) . 3_666 ?
Cu4 Cl3 Cu1 133.11(3) . . ?
Cu4 Cl3 Cu2 69.248(19) . . ?
Cu4 Cl3 Cu8A 68.330(19) . 3_666 ?
Cu2 Cl4 Cu1 74.01(2) . . ?
Cu3 Cl5 Cu2 77.98(2) . . ?
Cu2 Cl6 Cu4 70.53(2) . . ?
Cu4 Cl7 Cu3 86.35(2) . . ?
Cu3 Cl8 Cu9 113.03(3) . . ?
Cu6 Cl9 Cu9 76.79(3) . . ?
Cu7 Cl10 Cu9 80.39(2) . . ?
Cu6 Cl11 Cu9 65.422(18) . . ?
Cu7 Cl11 Cu6 69.470(19) . . ?
Cu7 Cl11 Cu9 69.679(19) . . ?
Cu6 Cl12 Cu5 71.67(2) . . ?
Cu6 Cl13 Cu5 67.39(2) . . ?
Cu7 Cl13 Cu5 140.46(3) . . ?
Cu7 Cl13 Cu6 78.58(2) . . ?
Cu13 Cl15 Cu5 135.65(3) . . ?
Cu13 Cl16 Cu11 92.94(3) . . ?
Cu8A Cl17 Cu10 64.36(3) . . ?
Cu13 Cl17 Cu8A 134.67(4) . . ?
Cu13 Cl17 Cu10 70.87(2) . . ?
Cu8A Cl19 Cu10 67.75(2) . . ?
Cu8B Cl19 Cu10 65.29(13) . . ?
Cu11 Cl20 Cu10 80.02(2) . . ?
Cu11 Cl21 Cu7 91.84(3) . 4_575 ?
Cu8A Cl22 Cu4 73.84(3) . 3_666 ?
H1C O1 H1D 107.1(2) . . ?
C1 N1 H1 109.3 . . ?
C1 N1 C2 109.8(2) . . ?
C1 N1 C3 110.1(2) . . ?
C2 N1 H1 109.3 . . ?
C2 N1 C3 109.1(2) . . ?
C3 N1 H1 109.3 . . ?
C4 N2 H2 109.2 . . ?
C4 N2 C5 109.65(18) . . ?
C4 N2 C6 110.32(18) . . ?
C5 N2 H2 109.2 . . ?
C6 N2 H2 109.2 . . ?
C6 N2 C5 109.22(18) . . ?
N1 C1 H1A 110.0 . . ?
N1 C1 H1B 110.0 . . ?
N1 C1 C4 108.4(2) . . ?
H1A C1 H1B 108.4 . . ?
C4 C1 H1A 110.0 . . ?
C4 C1 H1B 110.0 . . ?
N1 C2 H2A 109.9 . . ?
N1 C2 H2B 109.9 . . ?
N1 C2 C5 108.9(2) . . ?
H2A C2 H2B 108.3 . . ?
C5 C2 H2A 109.9 . . ?
C5 C2 H2B 109.9 . . ?
N1 C3 H3A 110.3 . . ?
N1 C3 H3B 110.3 . . ?
N1 C3 C6 107.07(18) . . ?
H3A C3 H3B 108.6 . . ?
C6 C3 H3A 110.3 . . ?
C6 C3 H3B 110.3 . . ?
N2 C4 C1 107.21(19) . . ?
N2 C4 H4A 110.3 . . ?
N2 C4 H4B 110.3 . . ?
C1 C4 H4A 110.3 . . ?
C1 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
N2 C5 C2 107.24(19) . . ?
N2 C5 H5A 110.3 . . ?
N2 C5 H5B 110.3 . . ?
C2 C5 H5A 110.3 . . ?
C2 C5 H5B 110.3 . . ?
H5A C5 H5B 108.5 . . ?
N2 C6 C3 108.01(19) . . ?
N2 C6 H6A 110.1 . . ?
N2 C6 H6B 110.1 . . ?
C3 C6 H6A 110.1 . . ?
C3 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C7 N3 H3 109.3 . . ?
C7 N3 C8 110.2(3) . . ?
C7 N3 C9 110.0(3) . . ?
C8 N3 H3 109.3 . . ?
C8 N3 C9 108.6(2) . . ?
C9 N3 H3 109.3 . . ?
C10 N4 H4 108.7 . . ?
C10 N4 C12 109.8(2) . . ?
C11 N4 H4 108.7 . . ?
C11 N4 C10 111.2(2) . . ?
C11 N4 C12 109.8(2) . . ?
C12 N4 H4 108.7 . . ?
N3 C7 H7A 109.9 . . ?
N3 C7 H7B 109.9 . . ?
N3 C7 C10 109.0(2) . . ?
H7A C7 H7B 108.3 . . ?
C10 C7 H7A 109.9 . . ?
C10 C7 H7B 109.9 . . ?
N3 C8 H8A 109.9 . . ?
N3 C8 H8B 109.9 . . ?
N3 C8 C11 108.8(2) . . ?
H8A C8 H8B 108.3 . . ?
C11 C8 H8A 109.9 . . ?
C11 C8 H8B 109.9 . . ?
N3 C9 H9A 110.0 . . ?
N3 C9 H9B 110.0 . . ?
N3 C9 C12 108.6(2) . . ?
H9A C9 H9B 108.4 . . ?
C12 C9 H9A 110.0 . . ?
C12 C9 H9B 110.0 . . ?
N4 C10 C7 107.7(2) . . ?
N4 C10 H10A 110.2 . . ?
N4 C10 H10B 110.2 . . ?
C7 C10 H10A 110.2 . . ?
C7 C10 H10B 110.2 . . ?
H10A C10 H10B 108.5 . . ?
N4 C11 C8 107.9(2) . . ?
N4 C11 H11A 110.1 . . ?
N4 C11 H11B 110.1 . . ?
C8 C11 H11A 110.1 . . ?
C8 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N4 C12 C9 108.6(2) . . ?
N4 C12 H12A 110.0 . . ?
N4 C12 H12B 110.0 . . ?
C9 C12 H12A 110.0 . . ?
C9 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C13 N5 H5 109.0 . . ?
C13 N5 C14 109.9(2) . . ?
C13 N5 C15 110.3(2) . . ?
C14 N5 H5 109.0 . . ?
C14 N5 C15 109.45(19) . . ?
C15 N5 H5 109.0 . . ?
C16 N6 H6 109.4 . . ?
C16 N6 C17 109.02(19) . . ?
C16 N6 C18 110.94(19) . . ?
C17 N6 H6 109.4 . . ?
C17 N6 C18 108.58(19) . . ?
C18 N6 H6 109.4 . . ?
N5 C13 H13A 110.0 . . ?
N5 C13 H13B 110.0 . . ?
N5 C13 C16 108.3(2) . . ?
H13A C13 H13B 108.4 . . ?
C16 C13 H13A 110.0 . . ?
C16 C13 H13B 110.0 . . ?
N5 C14 H14A 110.4 . . ?
N5 C14 H14B 110.4 . . ?
N5 C14 C17 106.83(19) . . ?
H14A C14 H14B 108.6 . . ?
C17 C14 H14A 110.4 . . ?
C17 C14 H14B 110.4 . . ?
N5 C15 H15A 110.2 . . ?
N5 C15 H15B 110.2 . . ?
N5 C15 C18 107.34(18) . . ?
H15A C15 H15B 108.5 . . ?
C18 C15 H15A 110.2 . . ?
C18 C15 H15B 110.2 . . ?
N6 C16 C13 107.9(2) . . ?
N6 C16 H16A 110.1 . . ?
N6 C16 H16B 110.1 . . ?
C13 C16 H16A 110.1 . . ?
C13 C16 H16B 110.1 . . ?
H16A C16 H16B 108.4 . . ?
N6 C17 C14 108.56(19) . . ?
N6 C17 H17A 110.0 . . ?
N6 C17 H17B 110.0 . . ?
C14 C17 H17A 110.0 . . ?
C14 C17 H17B 110.0 . . ?
H17A C17 H17B 108.4 . . ?
N6 C18 C15 107.10(19) . . ?
N6 C18 H18A 110.3 . . ?
N6 C18 H18B 110.3 . . ?
C15 C18 H18A 110.3 . . ?
C15 C18 H18B 110.3 . . ?
H18A C18 H18B 108.6 . . ?
C19 N7 H7 108.8 . . ?
C19 N7 C20 109.8(2) . . ?
C19 N7 C21 110.28(19) . . ?
C20 N7 H7 108.8 . . ?
C20 N7 C21 110.39(19) . . ?
C21 N7 H7 108.8 . . ?
C22 N8 H8 108.9 . . ?
C23 N8 H8 108.9 . . ?
C23 N8 C22 109.5(2) . . ?
C24 N8 H8 108.9 . . ?
C24 N8 C22 110.6(2) . . ?
C24 N8 C23 110.0(2) . . ?
N7 C19 H19A 109.9 . . ?
N7 C19 H19B 109.9 . . ?
N7 C19 C22 109.0(2) . . ?
H19A C19 H19B 108.3 . . ?
C22 C19 H19A 109.9 . . ?
C22 C19 H19B 109.9 . . ?
N7 C20 H20A 110.1 . . ?
N7 C20 H20B 110.1 . . ?
N7 C20 C23 107.95(19) . . ?
H20A C20 H20B 108.4 . . ?
C23 C20 H20A 110.1 . . ?
C23 C20 H20B 110.1 . . ?
N7 C21 H21A 110.1 . . ?
N7 C21 H21B 110.1 . . ?
N7 C21 C24 108.01(19) . . ?
H21A C21 H21B 108.4 . . ?
C24 C21 H21A 110.1 . . ?
C24 C21 H21B 110.1 . . ?
N8 C22 C19 108.9(2) . . ?
N8 C22 H22A 109.9 . . ?
N8 C22 H22B 109.9 . . ?
C19 C22 H22A 109.9 . . ?
C19 C22 H22B 109.9 . . ?
H22A C22 H22B 108.3 . . ?
N8 C23 C20 109.9(2) . . ?
N8 C23 H23A 109.7 . . ?
N8 C23 H23B 109.7 . . ?
C20 C23 H23A 109.7 . . ?
C20 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
N8 C24 C21 109.30(19) . . ?
N8 C24 H24A 109.8 . . ?
N8 C24 H24B 109.8 . . ?
C21 C24 H24A 109.8 . . ?
C21 C24 H24B 109.8 . . ?
H24A C24 H24B 108.3 . . ?
C25 N9 H9 108.4 . . ?
C25 N9 C26 110.7(2) . . ?
C25 N9 C27 110.2(2) . . ?
C26 N9 H9 108.4 . . ?
C26 N9 C27 110.6(2) . . ?
C27 N9 H9 108.4 . . ?
C28 N10 H10 109.0 . . ?
C28 N10 C29 109.7(3) . . ?
C28 N10 C30 109.6(3) . . ?
C29 N10 H10 109.0 . . ?
C30 N10 H10 109.0 . . ?
C30 N10 C29 110.6(3) . . ?
N9 C25 H25A 110.0 . . ?
N9 C25 H25B 110.0 . . ?
N9 C25 C28 108.5(3) . . ?
H25A C25 H25B 108.4 . . ?
C28 C25 H25A 110.0 . . ?
C28 C25 H25B 110.0 . . ?
N9 C26 H26A 110.1 . . ?
N9 C26 H26B 110.1 . . ?
N9 C26 C29 107.8(2) . . ?
H26A C26 H26B 108.5 . . ?
C29 C26 H26A 110.1 . . ?
C29 C26 H26B 110.1 . . ?
N9 C27 H27A 110.3 . . ?
N9 C27 H27B 110.3 . . ?
N9 C27 C30 107.0(2) . . ?
H27A C27 H27B 108.6 . . ?
C30 C27 H27A 110.3 . . ?
C30 C27 H27B 110.3 . . ?
N10 C28 C25 109.0(2) . . ?
N10 C28 H28A 109.9 . . ?
N10 C28 H28B 109.9 . . ?
C25 C28 H28A 109.9 . . ?
C25 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
N10 C29 C26 107.43(19) . . ?
N10 C29 H29A 110.2 . . ?
N10 C29 H29B 110.2 . . ?
C26 C29 H29A 110.2 . . ?
C26 C29 H29B 110.2 . . ?
H29A C29 H29B 108.5 . . ?
N10 C30 C27 109.1(2) . . ?
N10 C30 H30A 109.9 . . ?
N10 C30 H30B 109.9 . . ?
C27 C30 H30A 109.9 . . ?
C27 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?

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 C1 C4 N2 19.4(3) . . . . ?
N1 C2 C5 N2 18.6(3) . . . . ?
N1 C3 C6 N2 18.5(3) . . . . ?
C1 N1 C2 C5 -71.0(3) . . . . ?
C1 N1 C3 C6 49.1(3) . . . . ?
C2 N1 C1 C4 47.7(3) . . . . ?
C2 N1 C3 C6 -71.4(2) . . . . ?
C3 N1 C1 C4 -72.4(3) . . . . ?
C3 N1 C2 C5 49.7(3) . . . . ?
C4 N2 C5 C2 49.2(3) . . . . ?
C4 N2 C6 C3 -71.1(2) . . . . ?
C5 N2 C4 C1 -71.9(2) . . . . ?
C5 N2 C6 C3 49.5(2) . . . . ?
C6 N2 C4 C1 48.4(2) . . . . ?
C6 N2 C5 C2 -71.8(2) . . . . ?
N3 C7 C10 N4 12.4(4) . . . . ?
N3 C8 C11 N4 11.9(4) . . . . ?
N3 C9 C12 N4 11.2(3) . . . . ?
C7 N3 C8 C11 52.8(3) . . . . ?
C7 N3 C9 C12 -66.9(3) . . . . ?
C8 N3 C7 C10 -67.2(4) . . . . ?
C8 N3 C9 C12 53.9(3) . . . . ?
C9 N3 C7 C10 52.6(4) . . . . ?
C9 N3 C8 C11 -67.9(3) . . . . ?
C10 N4 C11 C8 -67.6(3) . . . . ?
C10 N4 C12 C9 54.2(3) . . . . ?
C11 N4 C10 C7 53.4(3) . . . . ?
C11 N4 C12 C9 -68.3(3) . . . . ?
C12 N4 C10 C7 -68.3(3) . . . . ?
C12 N4 C11 C8 54.1(3) . . . . ?
N5 C13 C16 N6 -19.4(3) . . . . ?
N5 C14 C17 N6 -19.4(3) . . . . ?
N5 C15 C18 N6 -20.1(3) . . . . ?
C13 N5 C14 C17 -48.8(2) . . . . ?
C13 N5 C15 C18 71.8(3) . . . . ?
C14 N5 C13 C16 72.5(3) . . . . ?
C14 N5 C15 C18 -49.2(3) . . . . ?
C15 N5 C13 C16 -48.3(3) . . . . ?
C15 N5 C14 C17 72.5(2) . . . . ?
C16 N6 C17 C14 71.4(2) . . . . ?
C16 N6 C18 C15 -47.1(3) . . . . ?
C17 N6 C16 C13 -48.1(3) . . . . ?
C17 N6 C18 C15 72.7(2) . . . . ?
C18 N6 C16 C13 71.4(3) . . . . ?
C18 N6 C17 C14 -49.6(2) . . . . ?
N7 C19 C22 N8 1.1(3) . . . . ?
N7 C20 C23 N8 1.1(3) . . . . ?
N7 C21 C24 N8 1.3(3) . . . . ?
C19 N7 C20 C23 60.3(3) . . . . ?
C19 N7 C21 C24 -61.2(3) . . . . ?
C20 N7 C19 C22 -62.0(3) . . . . ?
C20 N7 C21 C24 60.3(3) . . . . ?
C21 N7 C19 C22 59.9(3) . . . . ?
C21 N7 C20 C23 -61.5(3) . . . . ?
C22 N8 C23 C20 -61.5(3) . . . . ?
C22 N8 C24 C21 59.9(3) . . . . ?
C23 N8 C22 C19 59.9(3) . . . . ?
C23 N8 C24 C21 -61.2(3) . . . . ?
C24 N8 C22 C19 -61.6(3) . . . . ?
C24 N8 C23 C20 60.3(3) . . . . ?
N9 C25 C28 N10 -11.2(4) . . . . ?
N9 C26 C29 N10 -12.3(3) . . . . ?
N9 C27 C30 N10 -11.5(4) . . . . ?
C25 N9 C26 C29 -53.2(3) . . . . ?
C25 N9 C27 C30 68.1(3) . . . . ?
C26 N9 C25 C28 67.7(3) . . . . ?
C26 N9 C27 C30 -54.7(3) . . . . ?
C27 N9 C25 C28 -55.0(3) . . . . ?
C27 N9 C26 C29 69.2(3) . . . . ?
C28 N10 C29 C26 67.9(3) . . . . ?
C28 N10 C30 C27 -53.0(4) . . . . ?
C29 N10 C28 C25 -54.7(4) . . . . ?
C29 N10 C30 C27 68.1(3) . . . . ?
C30 N10 C28 C25 67.0(4) . . . . ?
C30 N10 C29 C26 -53.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_full_min 0.842
