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

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

data_11
_database_code_depnum_ccdc_archive 'CCDC 2143793'
loop_
_audit_author_name
_audit_author_address
Cu
;xiamen university
China
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C5 H13 Br N), C24 H4 Cl8 Cu3 O18'
_chemical_formula_sum            'C34 H30 Br2 Cl8 Cu3 N2 O18'
_chemical_formula_weight         1388.64
_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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.1490(2)
_cell_length_b                   12.4532(4)
_cell_length_c                   12.4560(4)
_cell_angle_alpha                98.008(2)
_cell_angle_beta                 94.863(2)
_cell_angle_gamma                95.210(2)
_cell_volume                     1088.23(6)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    8102
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      75.4500
_cell_measurement_theta_min      3.6080
_shelx_estimated_absorpt_T_max   0.660
_shelx_estimated_absorpt_T_min   0.660
_exptl_absorpt_coefficient_mu    9.081
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14696
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.401
_diffrn_reflns_theta_min         3.601
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     85.00 114.00   0.50    0.40    --  111.75  30.00  90.00   58
  2  ω     86.00 122.00   0.50    0.40    --  111.75  45.00 120.00   72
  3  ω    140.00 177.00   0.50    0.40    --  111.75  45.00 120.00   74
  4  ω     98.00 152.00   0.50    0.40    --  111.75  45.00 -60.00  108
  5  ω    112.00 156.00   0.50    0.40    --  111.75  61.00-180.00   88
  6  ω     97.00 176.00   0.50    0.40    --  111.75  30.00-120.00  158
  7  ω     85.00 177.00   0.50    0.40    --  111.75  30.00-180.00  184
  8  ω     85.00 176.00   0.50    0.40    --  111.75  30.00 -90.00  182
  9  ω    123.00 161.00   0.50    0.40    --  111.75  15.00  60.00   76
 10  ω     82.00 119.00   0.50    0.40    --  111.75  15.00  60.00   74
 11  ω    120.00 158.00   0.50    0.40    --  111.75  30.00  90.00   76
 12  ω    105.00 174.00   0.50    0.40    --  111.75  30.00 150.00  138
 13  ω   -122.00 -20.00   0.50    0.10    --  -43.10 -38.00   0.00  204
 14  ω    -90.00 -52.00   0.50    0.10    --  -43.10 -38.00-120.00   76
 15  ω   -117.00 -91.00   0.50    0.10    --  -43.10-125.00 -30.00   52
 16  ω   -157.00 -80.00   0.50    0.40    --  -90.25 -45.00  60.00  154
 17  ω     -6.00  29.00   0.50    0.10    --  -43.10  38.00-180.00   70
 18  ω    -91.00 -60.00   0.50    0.40    --  -90.25 125.00-150.00   62
 19  ω    -49.00 -14.00   0.50    0.40    --  -90.25  45.00-150.00   70
 20  ω    -46.00 -21.00   0.50    0.40    --  -90.25  45.00  30.00   50
 21  ω    -43.00  33.00   0.50    0.10    --  -43.10  38.00 150.00  152
 22  ω     38.00  70.00   0.50    0.40    --  111.75 -61.00 150.00   64
 23  ω     57.00  94.00   0.50    0.40    --  111.75 -77.00 150.00   74
 24  ω     47.00  78.00   0.50    0.40    --  111.75 -77.00 120.00   62
 25  ω     37.00  64.00   0.50    0.40    --  111.75 -77.00  30.00   54
 26  ω     46.00  73.00   0.50    0.40    --  111.75 -77.00 -30.00   54
 27  ω     74.00 103.00   0.50    0.40    --  111.75 -77.00   0.00   58
 28  ω     41.00  66.00   0.50    0.40    --  111.75 -77.00   0.00   50
 29  ω     37.00  70.00   0.50    0.40    --  111.75 -61.00  90.00   66
 30  ω    -29.00  72.00   0.50    0.10    --   43.10 -77.00 -30.00  202
 31  ω     38.00  70.00   0.50    0.40    --  111.75 -61.00  30.00   64
 32  ω     63.00 104.00   0.50    0.40    --  111.75 -77.00 -90.00   82
 33  ω     45.00  71.00   0.50    0.40    --  111.75 -61.00-120.00   52
 34  ω     37.00  71.00   0.50    0.40    --  111.75 -61.00 -90.00   68
 35  ω     43.00  84.00   0.50    0.40    --  111.75 -77.00-120.00   82
 36  ω     38.00  70.00   0.50    0.40    --  111.75 -61.00-180.00   64
 37  ω     79.00 130.00   0.50    0.40    --  111.75-143.00 -56.69  102
 38  ω     66.00 123.00   0.50    0.40    --  111.75-133.00-161.90  114
 39  ω     40.00  86.00   0.50    0.40    --  111.75-125.00 -90.00   92
 40  ω     67.00 101.00   0.50    0.40    --  111.75-125.00-120.00   68
 41  ω     60.00  98.00   0.50    0.10    --   43.10-125.00-150.00   76
 42  ω     41.00  66.00   0.50    0.40    --  111.75-125.00 -30.00   50
 43  ω     48.00  83.00   0.50    0.40    --  111.75-125.00   0.00   70
 44  ω     80.00 113.00   0.50    0.40    --  111.75-125.00  90.00   66
 45  ω     61.00  94.00   0.50    0.40    --  111.75-125.00 120.00   66
 46  ω     76.00 115.00   0.50    0.40    --  111.75-125.00 150.00   78
 47  ω     67.00 108.00   0.50    0.40    --  111.75 -94.00   0.00   82
 48  ω     91.00 117.00   0.50    0.40    --  111.75-125.00   0.00   52
 49  ω     73.00 116.00   0.50    0.40    --  111.75-125.00 -30.00   86
 50  ω     46.00  72.00   0.50    0.40    --  111.75 -94.00  30.00   52
 51  ω     36.00  94.00   0.50    0.40    --  111.75 -94.00  90.00  116
 52  ω     38.00  64.00   0.50    0.40    --  111.75 -94.00   0.00   52
 53  ω     81.00 117.00   0.50    0.40    --  111.75-125.00-150.00   72
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0294657000
_diffrn_orient_matrix_UB_12      0.1253047000
_diffrn_orient_matrix_UB_13      0.0265061000
_diffrn_orient_matrix_UB_21      0.0758402000
_diffrn_orient_matrix_UB_22      0.0058767000
_diffrn_orient_matrix_UB_23      -0.1114003000
_diffrn_orient_matrix_UB_31      -0.2016550000
_diffrn_orient_matrix_UB_32      0.0064388000
_diffrn_orient_matrix_UB_33      -0.0513874000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4230
_reflns_number_total             4491
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.173
_refine_diff_density_min         -0.755
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4491
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      1.111
_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)+(0.0455P)²+3.8118P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1078
_refine_ls_wR_factor_ref         0.1093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Rotating group:
 O9(H9A,H9B)
2.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C13(H13A,H13B)
2.c Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C)
;
_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
Br1 Br 1.17069(5) 0.20887(4) 0.85349(3) 0.02777(13) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.000000 0.000000 0.01378(16) Uani 1 2 d S . P . .
Cu1 Cu 0.76430(7) 0.48571(4) 0.46773(4) 0.01418(13) Uani 1 1 d . . . . .
Cl1 Cl 1.04158(11) 0.55120(6) 0.85086(6) 0.01599(17) Uani 1 1 d . . . . .
Cl4 Cl 0.75874(11) 0.08407(6) 0.40293(7) 0.01777(17) Uani 1 1 d . . . . .
Cl2 Cl 0.72273(11) 0.87989(6) 0.54999(6) 0.01605(17) Uani 1 1 d . . . . .
Cl3 Cl 0.44670(12) 0.40909(7) 0.09394(6) 0.01964(18) Uani 1 1 d . . . . .
O5 O 0.6132(4) 0.4587(2) 0.32821(19) 0.0167(5) Uani 1 1 d . . . . .
O6 O 0.7578(3) 0.32821(18) 0.45025(19) 0.0147(5) Uani 1 1 d . . . . .
O1 O 0.7479(4) 0.64037(19) 0.4936(2) 0.0167(5) Uani 1 1 d . . . . .
O4 O 1.0353(4) 0.7914(2) 0.9062(2) 0.0188(5) Uani 1 1 d . . . . .
O2 O 0.9022(3) 0.50807(19) 0.61100(19) 0.0155(5) Uani 1 1 d . . . . .
O3 O 0.8667(4) 0.9269(2) 0.7855(2) 0.0194(5) Uani 1 1 d . . . . .
O9 O 0.2365(4) -0.0312(2) 0.0289(2) 0.0228(5) Uani 1 1 d . . . . .
H9A H 0.168205 -0.052333 -0.031070 0.034 Uiso 1 1 d R U . . .
H9B H 0.194256 0.027766 0.054961 0.034 Uiso 1 1 d R U . . .
O7 O 0.5907(4) 0.0332(2) 0.1702(2) 0.0212(5) Uani 1 1 d . . . . .
O8 O 0.4749(4) 0.1693(2) 0.0396(2) 0.0220(5) Uani 1 1 d . . . . .
N1 N 0.7065(4) 0.2535(2) 0.7420(2) 0.0146(5) Uani 1 1 d . . . . .
C3 C 0.8755(5) 0.8326(3) 0.7427(3) 0.0145(6) Uani 1 1 d . . . . .
C8 C 0.6841(5) 0.2822(3) 0.3562(3) 0.0142(6) Uani 1 1 d . . . . .
C7 C 0.6035(5) 0.3596(3) 0.2837(3) 0.0139(6) Uani 1 1 d . . . . .
C6 C 0.8939(4) 0.6055(3) 0.6611(3) 0.0125(6) Uani 1 1 d . . . . .
C1 C 0.8132(5) 0.6832(3) 0.5905(3) 0.0131(6) Uani 1 1 d . . . . .
C4 C 0.9612(5) 0.7530(3) 0.8143(3) 0.0141(6) Uani 1 1 d . . . . .
C9 C 0.6748(5) 0.1721(3) 0.3192(3) 0.0159(6) Uani 1 1 d . . . . .
C10 C 0.6007(5) 0.1306(3) 0.2109(3) 0.0166(7) Uani 1 1 d . . . . .
C5 C 0.9549(5) 0.6402(3) 0.7690(3) 0.0136(6) Uani 1 1 d . . . . .
C2 C 0.8120(5) 0.7916(3) 0.6323(3) 0.0134(6) Uani 1 1 d . . . . .
C11 C 0.5293(5) 0.2099(3) 0.1355(3) 0.0175(7) Uani 1 1 d . . . . .
C14 C 0.8907(5) 0.2651(3) 0.6909(3) 0.0153(6) Uani 1 1 d . . . . .
H14A H 0.861235 0.261390 0.612977 0.018 Uiso 1 1 calc R U . . .
H14B H 0.953850 0.337240 0.718099 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5293(5) 0.3208(3) 0.1779(3) 0.0158(6) Uani 1 1 d . . . . .
C13 C 1.0282(5) 0.1831(3) 0.7095(3) 0.0195(7) Uani 1 1 d . . . . .
H13A H 1.116802 0.183293 0.654707 0.023 Uiso 1 1 calc R U . . .
H13B H 0.959192 0.111063 0.699371 0.023 Uiso 1 1 calc R U . . .
C15 C 0.6096(5) 0.1407(3) 0.7096(3) 0.0222(7) Uani 1 1 d . . . . .
H15A H 0.681449 0.090017 0.742036 0.033 Uiso 1 1 calc R U . . .
H15B H 0.599232 0.122402 0.631696 0.033 Uiso 1 1 calc R U . . .
H15C H 0.485735 0.137361 0.734124 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5827(5) 0.3325(3) 0.6981(3) 0.0204(7) Uani 1 1 d . . . . .
H17A H 0.556476 0.312829 0.620641 0.031 Uiso 1 1 calc R U . . .
H17B H 0.646340 0.404949 0.714370 0.031 Uiso 1 1 calc R U . . .
H17C H 0.466343 0.329892 0.731401 0.031 Uiso 1 1 calc R U . . .
C16 C 0.7304(5) 0.2813(3) 0.8637(3) 0.0201(7) Uani 1 1 d . . . . .
H16A H 0.793417 0.353600 0.884006 0.030 Uiso 1 1 calc R U . . .
H16B H 0.804381 0.230185 0.894042 0.030 Uiso 1 1 calc R U . . .
H16C H 0.608733 0.277819 0.891011 0.030 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C13 1.956(4) . ?
Cu2 O9 1.962(3) 2_655 ?
Cu2 O9 1.962(3) . ?
Cu2 O7 2.135(3) 2_655 ?
Cu2 O7 2.135(3) . ?
Cu2 O8 2.124(3) . ?
Cu2 O8 2.124(3) 2_655 ?
Cu1 O5 1.937(2) . ?
Cu1 O6 1.939(2) . ?
Cu1 O1 1.924(2) . ?
Cu1 O2 1.936(2) . ?
Cl1 C5 1.728(3) . ?
Cl4 C9 1.727(3) . ?
Cl2 C2 1.732(3) . ?
Cl3 C12 1.727(3) . ?
O5 C7 1.274(4) . ?
O6 C8 1.277(4) . ?
O1 C1 1.281(4) . ?
O4 C4 1.232(4) . ?
O2 C6 1.293(4) . ?
O3 C3 1.230(4) . ?
O9 H9A 0.8522 . ?
O9 H9B 0.8522 . ?
O7 C10 1.241(4) . ?
O8 C11 1.245(4) . ?
N1 C14 1.515(4) . ?
N1 C15 1.495(4) . ?
N1 C17 1.508(4) . ?
N1 C16 1.498(4) . ?
C3 C4 1.555(5) . ?
C3 C2 1.419(5) . ?
C8 C7 1.527(5) . ?
C8 C9 1.378(5) . ?
C7 C12 1.381(5) . ?
C6 C1 1.515(4) . ?
C6 C5 1.374(5) . ?
C1 C2 1.378(5) . ?
C4 C5 1.434(5) . ?
C9 C10 1.415(5) . ?
C10 C11 1.545(5) . ?
C11 C12 1.409(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.508(5) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Cu2 O9 180.0 . 2_655 ?
O9 Cu2 O7 91.53(10) 2_655 2_655 ?
O9 Cu2 O7 91.53(10) . . ?
O9 Cu2 O7 88.47(10) . 2_655 ?
O9 Cu2 O7 88.47(10) 2_655 . ?
O9 Cu2 O8 89.23(11) . . ?
O9 Cu2 O8 90.77(11) . 2_655 ?
O9 Cu2 O8 89.23(11) 2_655 2_655 ?
O9 Cu2 O8 90.78(11) 2_655 . ?
O7 Cu2 O7 180.0 2_655 . ?
O8 Cu2 O7 76.78(10) . . ?
O8 Cu2 O7 76.79(10) 2_655 2_655 ?
O8 Cu2 O7 103.22(10) . 2_655 ?
O8 Cu2 O7 103.21(10) 2_655 . ?
O8 Cu2 O8 180.0 . 2_655 ?
O5 Cu1 O6 84.17(10) . . ?
O1 Cu1 O5 96.17(10) . . ?
O1 Cu1 O6 173.94(11) . . ?
O1 Cu1 O2 84.99(10) . . ?
O2 Cu1 O5 176.39(11) . . ?
O2 Cu1 O6 94.32(10) . . ?
C7 O5 Cu1 112.5(2) . . ?
C8 O6 Cu1 112.7(2) . . ?
C1 O1 Cu1 112.4(2) . . ?
C6 O2 Cu1 111.5(2) . . ?
Cu2 O9 H9A 109.5 . . ?
Cu2 O9 H9B 109.5 . . ?
H9A O9 H9B 104.4 . . ?
C10 O7 Cu2 115.0(2) . . ?
C11 O8 Cu2 115.4(3) . . ?
C15 N1 C14 110.4(3) . . ?
C15 N1 C17 108.4(3) . . ?
C15 N1 C16 109.9(3) . . ?
C17 N1 C14 107.1(3) . . ?
C16 N1 C14 113.2(3) . . ?
C16 N1 C17 107.7(3) . . ?
O3 C3 C4 117.9(3) . . ?
O3 C3 C2 124.3(3) . . ?
C2 C3 C4 117.9(3) . . ?
O6 C8 C7 114.7(3) . . ?
O6 C8 C9 124.8(3) . . ?
C9 C8 C7 120.5(3) . . ?
O5 C7 C8 114.9(3) . . ?
O5 C7 C12 124.8(3) . . ?
C12 C7 C8 120.3(3) . . ?
O2 C6 C1 114.8(3) . . ?
O2 C6 C5 124.6(3) . . ?
C5 C6 C1 120.6(3) . . ?
O1 C1 C6 115.3(3) . . ?
O1 C1 C2 124.6(3) . . ?
C2 C1 C6 120.0(3) . . ?
O4 C4 C3 117.7(3) . . ?
O4 C4 C5 123.8(3) . . ?
C5 C4 C3 118.5(3) . . ?
C8 C9 Cl4 120.5(3) . . ?
C8 C9 C10 120.1(3) . . ?
C10 C9 Cl4 119.3(3) . . ?
O7 C10 C9 124.4(3) . . ?
O7 C10 C11 116.4(3) . . ?
C9 C10 C11 119.2(3) . . ?
C6 C5 Cl1 120.9(3) . . ?
C6 C5 C4 120.7(3) . . ?
C4 C5 Cl1 118.3(2) . . ?
C3 C2 Cl2 118.6(3) . . ?
C1 C2 Cl2 119.5(3) . . ?
C1 C2 C3 121.8(3) . . ?
O8 C11 C10 116.1(3) . . ?
O8 C11 C12 124.6(4) . . ?
C12 C11 C10 119.3(3) . . ?
N1 C14 H14A 108.0 . . ?
N1 C14 H14B 108.0 . . ?
H14A C14 H14B 107.3 . . ?
C13 C14 N1 117.1(3) . . ?
C13 C14 H14A 108.0 . . ?
C13 C14 H14B 108.0 . . ?
C7 C12 Cl3 120.4(3) . . ?
C7 C12 C11 120.3(3) . . ?
C11 C12 Cl3 119.2(3) . . ?
Br1 C13 H13A 108.6 . . ?
Br1 C13 H13B 108.6 . . ?
C14 C13 Br1 114.6(2) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
H13A C13 H13B 107.6 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O4 0.85 2.10 2.719(3) 129.0 1_444 yes
O9 H9B O3 0.85 2.08 2.684(4) 127.1 2_666 yes

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
Cu2 O7 C10 C9 -173.6(3) . . . . ?
Cu2 O7 C10 C11 5.4(4) . . . . ?
Cu2 O8 C11 C10 -1.7(4) . . . . ?
Cu2 O8 C11 C12 178.4(3) . . . . ?
Cu1 O5 C7 C8 9.2(3) . . . . ?
Cu1 O5 C7 C12 -170.0(3) . . . . ?
Cu1 O6 C8 C7 -5.1(3) . . . . ?
Cu1 O6 C8 C9 174.9(3) . . . . ?
Cu1 O1 C1 C6 2.0(4) . . . . ?
Cu1 O1 C1 C2 -177.3(3) . . . . ?
Cu1 O2 C6 C1 -10.8(3) . . . . ?
Cu1 O2 C6 C5 170.4(3) . . . . ?
Cl4 C9 C10 O7 0.1(5) . . . . ?
Cl4 C9 C10 C11 -178.8(2) . . . . ?
O5 C7 C12 Cl3 1.8(5) . . . . ?
O5 C7 C12 C11 178.4(3) . . . . ?
O6 C8 C7 O5 -2.8(4) . . . . ?
O6 C8 C7 C12 176.4(3) . . . . ?
O6 C8 C9 Cl4 2.3(5) . . . . ?
O6 C8 C9 C10 -176.0(3) . . . . ?
O1 C1 C2 Cl2 -1.7(5) . . . . ?
O1 C1 C2 C3 175.8(3) . . . . ?
O4 C4 C5 Cl1 4.6(5) . . . . ?
O4 C4 C5 C6 -170.9(3) . . . . ?
O2 C6 C1 O1 6.1(4) . . . . ?
O2 C6 C1 C2 -174.5(3) . . . . ?
O2 C6 C5 Cl1 -2.9(5) . . . . ?
O2 C6 C5 C4 172.4(3) . . . . ?
O3 C3 C4 O4 -8.2(5) . . . . ?
O3 C3 C4 C5 173.7(3) . . . . ?
O3 C3 C2 Cl2 2.2(5) . . . . ?
O3 C3 C2 C1 -175.4(3) . . . . ?
O7 C10 C11 O8 -2.6(5) . . . . ?
O7 C10 C11 C12 177.3(3) . . . . ?
O8 C11 C12 Cl3 0.7(5) . . . . ?
O8 C11 C12 C7 -175.9(3) . . . . ?
N1 C14 C13 Br1 -77.4(3) . . . . ?
C3 C4 C5 Cl1 -177.4(2) . . . . ?
C3 C4 C5 C6 7.1(5) . . . . ?
C8 C7 C12 Cl3 -177.4(2) . . . . ?
C8 C7 C12 C11 -0.7(5) . . . . ?
C8 C9 C10 O7 178.4(3) . . . . ?
C8 C9 C10 C11 -0.5(5) . . . . ?
C7 C8 C9 Cl4 -177.8(2) . . . . ?
C7 C8 C9 C10 4.0(5) . . . . ?
C6 C1 C2 Cl2 179.0(2) . . . . ?
C6 C1 C2 C3 -3.5(5) . . . . ?
C1 C6 C5 Cl1 178.3(2) . . . . ?
C1 C6 C5 C4 -6.3(5) . . . . ?
C4 C3 C2 Cl2 -178.1(2) . . . . ?
C4 C3 C2 C1 4.4(5) . . . . ?
C9 C8 C7 O5 177.2(3) . . . . ?
C9 C8 C7 C12 -3.5(5) . . . . ?
C9 C10 C11 O8 176.4(3) . . . . ?
C9 C10 C11 C12 -3.6(5) . . . . ?
C10 C11 C12 Cl3 -179.2(2) . . . . ?
C10 C11 C12 C7 4.1(5) . . . . ?
C5 C6 C1 O1 -175.0(3) . . . . ?
C5 C6 C1 C2 4.3(5) . . . . ?
C2 C3 C4 O4 172.1(3) . . . . ?
C2 C3 C4 C5 -6.0(4) . . . . ?
C15 N1 C14 C13 -53.6(4) . . . . ?
C17 N1 C14 C13 -171.4(3) . . . . ?
C16 N1 C14 C13 70.0(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 1.730
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_1049
_database_code_depnum_ccdc_archive 'CCDC 2143806'
loop_
_audit_author_name
_audit_author_address
Cu
;xiamen university
China
;
_audit_update_record             
;
2022-01-22 deposited with the CCDC.	2022-08-15 downloaded from the CCDC.
;
_audit_creation_date             2022-01-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H4 Cl8 Cu3 O18, 2(C5 H13 Br N)'
_chemical_formula_sum            'C34 H30 Br2 Cl8 Cu3 N2 O18'
_chemical_formula_weight         1388.64
_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'
Br Br -0.6763 1.2805 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   7.2675(2)
_cell_length_b                   12.4908(3)
_cell_length_c                   12.5292(3)
_cell_angle_alpha                98.477(2)
_cell_angle_beta                 95.120(2)
_cell_angle_gamma                95.417(2)
_cell_volume                     1113.75(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5618
_cell_measurement_temperature    299.99(10)
_cell_measurement_theta_max      75.8100
_cell_measurement_theta_min      3.6060
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.665
_exptl_absorpt_coefficient_mu    8.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61081
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.80a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark black'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.070
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10326
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.316
_diffrn_reflns_theta_min         3.599
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      299.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00 -16.00   0.50    0.68    --  -43.10  38.00 -90.00   52
  2  ω    -16.00  20.00   0.50    0.68    --  -43.10  19.00 -90.00   72
  3  ω      4.00  34.00   0.50    0.68    --  -43.10  38.00 -90.00   60
  4  ω    -44.00 -13.00   0.50    2.73    --  -90.25  45.00 -30.00   62
  5  ω    -64.00 -15.00   0.50    2.73    --  -90.25  61.00  60.00   98
  6  ω    -70.00 -32.00   0.50    2.73    --  -90.25  61.00   0.00   76
  7  ω    -91.00 -47.00   0.50    2.73    --  -90.25 125.00 120.00   88
  8  ω   -114.00  -6.00   0.50    0.68    --  -43.10 -19.00  90.00  216
  9  ω    -25.00  66.00   0.50    0.68    --   43.10 -57.00  90.00  182
 10  ω     48.00  93.00   0.50    0.68    --   43.10-125.00 -30.00   90
 11  ω     36.00  75.00   0.50    2.73    --  111.75 -94.00-120.00   78
 12  ω     44.00 104.00   0.50    2.73    --  111.75 -77.00 -60.00  120
 13  ω     70.00 103.00   0.50    2.73    --  111.75 -94.00 -30.00   66
 14  ω     43.00  69.00   0.50    2.73    --  111.75 -61.00  30.00   52
 15  ω     41.00  67.00   0.50    2.73    --  111.75 -61.00 -30.00   52
 16  ω     53.00 122.00   0.50    2.73    --  111.75  15.00  60.00  138
 17  ω    141.00 169.00   0.50    2.73    --  111.75  15.00  60.00   56
 18  ω     86.00 155.00   0.50    2.73    --  111.75  61.00  30.00  138
 19  ω     87.00 150.00   0.50    2.73    --  111.75  45.00 -60.00  126
 20  ω    124.00 176.00   0.50    2.73    --  111.75   0.00-150.00  104
 21  ω     92.00 125.00   0.50    2.73    --  111.75 125.00-150.00   66
 22  ω    139.00 167.00   0.50    2.73    --  111.75 125.00-150.00   56
 23  ω     39.00  65.00   0.50    2.73    --  111.75 -61.00  90.00   52
 24  ω     36.00  81.00   0.50    2.73    --  111.75 -94.00 150.00   90
 25  ω     68.00 116.00   0.50    2.73    --  111.75-125.00 150.00   96
 26  ω     70.00 116.00   0.50    2.73    --  111.75-125.00  90.00   92
 27  ω     41.00  69.00   0.50    2.73    --  111.75 -61.00 120.00   56
 28  ω     41.00  68.00   0.50    2.73    --  111.75 -61.00  60.00   54
 29  ω     38.00  69.00   0.50    2.73    --  111.75 -61.00 150.00   62
 30  ω     39.00 117.00   0.50    2.73    --  111.75-125.00 -30.00  156
 31  ω     51.00  77.00   0.50    2.73    --  111.75 -94.00-150.00   52
 32  ω     59.00 109.00   0.50    2.73    --  111.75 -94.00-180.00  100
 33  ω     39.00 111.00   0.50    2.73    --  111.75-125.00 -60.00  144
 34  ω     37.00  69.00   0.50    2.73    --  111.75 -61.00-180.00   64
 35  ω     37.00 121.00   0.50    2.73    --  111.75   0.00-150.00  168
 36  ω   -107.00 -70.00   0.50    0.68    --  -43.10-125.00  90.00   74
 37  ω   -138.00-113.00   0.50    2.73    --  -90.25 -94.00-120.00   50
 38  ω   -118.00 -91.00   0.50    0.68    --  -43.10-125.00-150.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1358037000
_diffrn_orient_matrix_UB_12      -0.0866048000
_diffrn_orient_matrix_UB_13      0.0362756000
_diffrn_orient_matrix_UB_21      0.1569241000
_diffrn_orient_matrix_UB_22      -0.0741497000
_diffrn_orient_matrix_UB_23      0.0087289000
_diffrn_orient_matrix_UB_31      0.0532109000
_diffrn_orient_matrix_UB_32      0.0523879000
_diffrn_orient_matrix_UB_33      0.1193207000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4031
_reflns_number_total             4443
_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 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         2.188
_refine_diff_density_min         -1.202
_refine_diff_density_rms         0.193
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         4443
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0608
_refine_ls_restrained_S_all      1.074
_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)+(0.1168P)²+1.4522P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1795
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 H9a-O4_$1
 2.05 with sigma of 0.01
 O3_$2-H9b
 2.13 with sigma of 0.01
3.a Rotating group:
 O9(H9a,H9b)
3.b Secondary CH2 refined with riding coordinates:
 C14(H14a,H14b), C13(H13a,H13b)
3.c Idealised Me refined as rotating group:
 C16(H16a,H16b,H16c), C17(H17a,H17b,H17c), C15(H15a,H15b,H15c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu2 Cu 0.500000 0.000000 0.000000 0.0320(2) Uani 1 2 d S . P . .
Cu1 Cu 0.76319(8) 0.46797(4) 0.48579(4) 0.0334(2) Uani 1 1 d . . . . .
Br1 Br -0.16739(9) 0.14880(5) 0.78810(8) 0.0815(3) Uani 1 1 d . . . . .
Cl1 Cl 0.75786(14) 0.40175(8) 0.08599(7) 0.0385(2) Uani 1 1 d . . . . .
Cl4 Cl 1.04077(14) 0.85012(7) 0.55470(8) 0.0393(3) Uani 1 1 d . . . . .
Cl2 Cl 0.72233(15) 0.54952(8) 0.87824(7) 0.0406(3) Uani 1 1 d . . . . .
Cl3 Cl 0.44853(15) 0.09436(8) 0.40739(9) 0.0427(3) Uani 1 1 d . . . . .
O5 O 0.7583(4) 0.4497(2) 0.3294(2) 0.0333(6) Uani 1 1 d . . . . .
O2 O 0.7470(5) 0.4936(2) 0.6395(2) 0.0396(7) Uani 1 1 d . . . . .
O6 O 0.6150(4) 0.3282(2) 0.4582(2) 0.0377(6) Uani 1 1 d . . . . .
O1 O 0.8983(4) 0.6114(2) 0.5096(2) 0.0353(6) Uani 1 1 d . . . . .
O8 O 0.5888(4) 0.1698(2) 0.0347(2) 0.0405(6) Uani 1 1 d . . . . .
O7 O 0.4775(4) 0.0394(2) 0.1689(2) 0.0416(7) Uani 1 1 d . . . . .
O9 O 0.2382(4) 0.0273(3) -0.0294(3) 0.0493(8) Uani 1 1 d . . . . .
H9A H 0.198842 0.057331 0.029032 0.074 Uiso 1 1 d DR U . . .
H9B H 0.169033 -0.033377 -0.046420 0.074 Uiso 1 1 d DR U . . .
O3 O 1.0335(5) 0.9052(2) 0.7940(2) 0.0451(7) Uani 1 1 d . . . . .
O4 O 0.8623(5) 0.7849(2) 0.9265(2) 0.0481(8) Uani 1 1 d . . . . .
N1 N 0.2937(5) 0.2564(3) 0.7456(3) 0.0339(7) Uani 1 1 d . . . . .
C7 C 0.6840(5) 0.3559(3) 0.2834(3) 0.0282(7) Uani 1 1 d . . . . .
C12 C 0.6741(5) 0.3182(3) 0.1731(3) 0.0303(7) Uani 1 1 d . . . . .
C8 C 0.6038(5) 0.2839(3) 0.3595(3) 0.0293(7) Uani 1 1 d . . . . .
C9 C 0.5300(5) 0.1779(3) 0.3203(3) 0.0311(7) Uani 1 1 d . . . . .
C11 C 0.6006(5) 0.2110(3) 0.1311(3) 0.0315(7) Uani 1 1 d . . . . .
C4 C 0.8729(5) 0.7418(3) 0.8328(3) 0.0323(8) Uani 1 1 d . . . . .
C1 C 0.8917(5) 0.6612(3) 0.6068(3) 0.0287(7) Uani 1 1 d . . . . .
C2 C 0.9536(5) 0.7681(3) 0.6423(3) 0.0297(7) Uani 1 1 d . . . . .
C3 C 0.9596(5) 0.8138(3) 0.7549(3) 0.0307(7) Uani 1 1 d . . . . .
C10 C 0.5307(5) 0.1350(3) 0.2101(3) 0.0308(7) Uani 1 1 d . . . . .
C6 C 0.8120(5) 0.5907(3) 0.6832(3) 0.0290(7) Uani 1 1 d . . . . .
C5 C 0.8106(5) 0.6316(3) 0.7913(3) 0.0307(7) Uani 1 1 d . . . . .
C14 C 0.1136(6) 0.3082(3) 0.7347(3) 0.0380(8) Uani 1 1 d . . . . .
H14A H 0.144939 0.386094 0.739612 0.046 Uiso 1 1 calc R U . . .
H14B H 0.051734 0.281652 0.662525 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2648(7) 0.1353(4) 0.7152(5) 0.0535(11) Uani 1 1 d . . . . .
H16A H 0.189007 0.104924 0.764648 0.080 Uiso 1 1 calc R U . . .
H16B H 0.382849 0.106745 0.718784 0.080 Uiso 1 1 calc R U . . .
H16C H 0.203881 0.116521 0.642735 0.080 Uiso 1 1 calc R U . . .
C17 C 0.4171(7) 0.3010(4) 0.6686(4) 0.0522(11) Uani 1 1 d . . . . .
H17A H 0.351060 0.290938 0.597370 0.078 Uiso 1 1 calc R U . . .
H17B H 0.526148 0.263270 0.666214 0.078 Uiso 1 1 calc R U . . .
H17C H 0.452898 0.377258 0.693062 0.078 Uiso 1 1 calc R U . . .
C13 C -0.0224(7) 0.2899(4) 0.8146(4) 0.0528(11) Uani 1 1 d . . . . .
H13A H -0.107095 0.345491 0.814848 0.063 Uiso 1 1 calc R U . . .
H13B H 0.044895 0.299507 0.886321 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3888(8) 0.2880(5) 0.8584(4) 0.0558(12) Uani 1 1 d . . . . .
H15A H 0.397138 0.365600 0.878742 0.084 Uiso 1 1 calc R U . . .
H15B H 0.511474 0.265278 0.860984 0.084 Uiso 1 1 calc R U . . .
H15C H 0.318837 0.253354 0.907714 0.084 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
Cu2 O8 2.127(3) . ?
Cu2 O8 2.127(3) 2_655 ?
Cu2 O7 2.126(3) . ?
Cu2 O7 2.126(3) 2_655 ?
Cu2 O9 1.977(3) 2_655 ?
Cu2 O9 1.977(3) . ?
Cu1 O5 1.936(2) . ?
Cu1 O2 1.921(3) . ?
Cu1 O6 1.931(3) . ?
Cu1 O1 1.929(3) . ?
Br1 C13 1.934(5) . ?
Cl1 C12 1.728(4) . ?
Cl4 C2 1.729(4) . ?
Cl2 C5 1.726(4) . ?
Cl3 C9 1.722(4) . ?
O5 C7 1.274(4) . ?
O2 C6 1.283(4) . ?
O6 C8 1.270(5) . ?
O1 C1 1.290(4) . ?
O8 C11 1.234(5) . ?
O7 C10 1.241(5) . ?
O9 H9A 0.8570 . ?
O9 H9B 0.8562 . ?
O3 C3 1.226(5) . ?
O4 C4 1.230(5) . ?
N1 C14 1.517(5) . ?
N1 C16 1.495(5) . ?
N1 C17 1.505(5) . ?
N1 C15 1.497(5) . ?
C7 C12 1.385(5) . ?
C7 C8 1.521(5) . ?
C12 C11 1.401(5) . ?
C8 C9 1.381(5) . ?
C9 C10 1.405(5) . ?
C11 C10 1.554(5) . ?
C4 C3 1.556(5) . ?
C4 C5 1.414(5) . ?
C1 C2 1.363(5) . ?
C1 C6 1.510(5) . ?
C2 C3 1.437(5) . ?
C6 C5 1.376(5) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C13 1.494(7) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Cu2 O8 180.0 2_655 . ?
O7 Cu2 O8 76.55(11) . . ?
O7 Cu2 O8 76.55(11) 2_655 2_655 ?
O7 Cu2 O8 103.45(11) 2_655 . ?
O7 Cu2 O8 103.45(11) . 2_655 ?
O7 Cu2 O7 180.0 2_655 . ?
O9 Cu2 O8 88.40(13) 2_655 . ?
O9 Cu2 O8 91.60(13) 2_655 2_655 ?
O9 Cu2 O8 91.60(13) . . ?
O9 Cu2 O8 88.40(13) . 2_655 ?
O9 Cu2 O7 90.94(13) . 2_655 ?
O9 Cu2 O7 89.06(13) 2_655 2_655 ?
O9 Cu2 O7 89.06(13) . . ?
O9 Cu2 O7 90.94(13) 2_655 . ?
O9 Cu2 O9 180.0 . 2_655 ?
O2 Cu1 O5 174.40(13) . . ?
O2 Cu1 O6 96.07(11) . . ?
O2 Cu1 O1 84.84(11) . . ?
O6 Cu1 O5 84.16(11) . . ?
O1 Cu1 O5 94.61(11) . . ?
O1 Cu1 O6 176.47(13) . . ?
C7 O5 Cu1 112.6(2) . . ?
C6 O2 Cu1 112.5(2) . . ?
C8 O6 Cu1 112.6(2) . . ?
C1 O1 Cu1 111.9(2) . . ?
C11 O8 Cu2 115.7(3) . . ?
C10 O7 Cu2 115.7(3) . . ?
Cu2 O9 H9A 109.9 . . ?
Cu2 O9 H9B 109.8 . . ?
H9A O9 H9B 104.1 . . ?
C16 N1 C14 112.5(3) . . ?
C16 N1 C17 108.0(4) . . ?
C16 N1 C15 110.6(4) . . ?
C17 N1 C14 107.0(3) . . ?
C15 N1 C14 110.3(3) . . ?
C15 N1 C17 108.3(4) . . ?
O5 C7 C12 124.8(3) . . ?
O5 C7 C8 114.8(3) . . ?
C12 C7 C8 120.4(3) . . ?
C7 C12 Cl1 120.4(3) . . ?
C7 C12 C11 120.5(3) . . ?
C11 C12 Cl1 119.1(3) . . ?
O6 C8 C7 115.0(3) . . ?
O6 C8 C9 124.8(3) . . ?
C9 C8 C7 120.2(3) . . ?
C8 C9 Cl3 120.3(3) . . ?
C8 C9 C10 120.4(3) . . ?
C10 C9 Cl3 119.2(3) . . ?
O8 C11 C12 125.1(4) . . ?
O8 C11 C10 115.9(3) . . ?
C12 C11 C10 119.0(3) . . ?
O4 C4 C3 117.6(3) . . ?
O4 C4 C5 124.3(4) . . ?
C5 C4 C3 118.1(3) . . ?
O1 C1 C2 124.8(3) . . ?
O1 C1 C6 114.7(3) . . ?
C2 C1 C6 120.5(3) . . ?
C1 C2 Cl4 120.8(3) . . ?
C1 C2 C3 121.0(3) . . ?
C3 C2 Cl4 118.1(3) . . ?
O3 C3 C4 117.9(3) . . ?
O3 C3 C2 124.0(4) . . ?
C2 C3 C4 118.1(3) . . ?
O7 C10 C9 125.0(4) . . ?
O7 C10 C11 115.8(3) . . ?
C9 C10 C11 119.2(3) . . ?
O2 C6 C1 115.2(3) . . ?
O2 C6 C5 124.3(3) . . ?
C5 C6 C1 120.5(3) . . ?
C4 C5 Cl2 118.5(3) . . ?
C6 C5 Cl2 120.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
N1 C14 H14A 107.9 . . ?
N1 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C13 C14 N1 117.5(3) . . ?
C13 C14 H14A 107.9 . . ?
C13 C14 H14B 107.9 . . ?
N1 C16 H16A 109.5 . . ?
N1 C16 H16B 109.5 . . ?
N1 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N1 C17 H17A 109.5 . . ?
N1 C17 H17B 109.5 . . ?
N1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Br1 C13 H13A 108.4 . . ?
Br1 C13 H13B 108.4 . . ?
C14 C13 Br1 115.4(3) . . ?
C14 C13 H13A 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O9 H9A O4 0.86 2.07 2.702(4) 130.2 2_666 yes
O9 H9B O3 0.86 2.15 2.725(4) 124.5 1_444 yes

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
Cu2 O8 C11 C12 173.1(3) . . . . ?
Cu2 O8 C11 C10 -5.7(4) . . . . ?
Cu2 O7 C10 C9 -179.2(3) . . . . ?
Cu2 O7 C10 C11 1.4(4) . . . . ?
Cu1 O5 C7 C12 -175.2(3) . . . . ?
Cu1 O5 C7 C8 4.5(4) . . . . ?
Cu1 O2 C6 C1 -2.1(4) . . . . ?
Cu1 O2 C6 C5 177.4(3) . . . . ?
Cu1 O6 C8 C7 -8.3(4) . . . . ?
Cu1 O6 C8 C9 170.2(3) . . . . ?
Cu1 O1 C1 C2 -171.1(3) . . . . ?
Cu1 O1 C1 C6 10.2(4) . . . . ?
Cl1 C12 C11 O8 -0.5(5) . . . . ?
Cl1 C12 C11 C10 178.2(3) . . . . ?
Cl4 C2 C3 O3 -4.9(5) . . . . ?
Cl4 C2 C3 C4 177.2(3) . . . . ?
Cl3 C9 C10 O7 -0.5(5) . . . . ?
Cl3 C9 C10 C11 178.8(3) . . . . ?
O5 C7 C12 Cl1 -2.6(5) . . . . ?
O5 C7 C12 C11 175.7(3) . . . . ?
O5 C7 C8 O6 2.6(5) . . . . ?
O5 C7 C8 C9 -176.0(3) . . . . ?
O2 C6 C5 Cl2 1.6(6) . . . . ?
O2 C6 C5 C4 -175.6(4) . . . . ?
O6 C8 C9 Cl3 -1.3(6) . . . . ?
O6 C8 C9 C10 -177.5(4) . . . . ?
O1 C1 C2 Cl4 2.8(5) . . . . ?
O1 C1 C2 C3 -173.1(3) . . . . ?
O1 C1 C6 O2 -5.7(5) . . . . ?
O1 C1 C6 C5 174.8(3) . . . . ?
O8 C11 C10 O7 3.0(5) . . . . ?
O8 C11 C10 C9 -176.4(3) . . . . ?
O4 C4 C3 O3 8.9(5) . . . . ?
O4 C4 C3 C2 -173.0(4) . . . . ?
O4 C4 C5 Cl2 -2.8(6) . . . . ?
O4 C4 C5 C6 174.4(4) . . . . ?
N1 C14 C13 Br1 -77.6(5) . . . . ?
C7 C12 C11 O8 -178.8(4) . . . . ?
C7 C12 C11 C10 -0.1(5) . . . . ?
C7 C8 C9 Cl3 177.1(3) . . . . ?
C7 C8 C9 C10 1.0(5) . . . . ?
C12 C7 C8 O6 -177.7(3) . . . . ?
C12 C7 C8 C9 3.8(5) . . . . ?
C12 C11 C10 O7 -175.9(3) . . . . ?
C12 C11 C10 C9 4.7(5) . . . . ?
C8 C7 C12 Cl1 177.7(3) . . . . ?
C8 C7 C12 C11 -4.0(5) . . . . ?
C8 C9 C10 O7 175.7(4) . . . . ?
C8 C9 C10 C11 -5.0(5) . . . . ?
C1 C2 C3 O3 171.1(4) . . . . ?
C1 C2 C3 C4 -6.8(5) . . . . ?
C1 C6 C5 Cl2 -179.0(3) . . . . ?
C1 C6 C5 C4 3.8(6) . . . . ?
C2 C1 C6 O2 175.6(3) . . . . ?
C2 C1 C6 C5 -3.8(5) . . . . ?
C3 C4 C5 Cl2 177.6(3) . . . . ?
C3 C4 C5 C6 -5.2(5) . . . . ?
C6 C1 C2 Cl4 -178.7(3) . . . . ?
C6 C1 C2 C3 5.5(5) . . . . ?
C5 C4 C3 O3 -171.5(4) . . . . ?
C5 C4 C3 C2 6.6(5) . . . . ?
C16 N1 C14 C13 70.3(5) . . . . ?
C17 N1 C14 C13 -171.2(4) . . . . ?
C15 N1 C14 C13 -53.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.226
_oxdiff_exptl_absorpt_empirical_full_min 0.567
