# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_pat-dicu
_database_code_depnum_ccdc_archive 'CCDC 2246611'
loop_
_audit_author_name
_audit_author_address
'Rupy Dhir' 'GSSDGS Khalsa College Patiala'
_audit_update_record             
;
2023-03-05 deposited with the CCDC.	2024-05-09 downloaded from the CCDC.
;
_audit_creation_date             2022-08-12
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.01.05 svn.r3372 for Rigaku Oxford Diffraction, GUI svn.r5289)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H28 Cu4 N4 O8, 2(Br), Cu H4 N2 O9, 2(H)'
_chemical_formula_sum            'C28 H34 Br2 Cu5 N6 O17'
_chemical_formula_weight         1204.13
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O Cu'
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'
Br Br -0.2901 2.4595 '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           12
_space_group_name_H-M_alt        'C 1 2/m 1'
_space_group_name_Hall           '-C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   17.0204(5)
_cell_length_b                   16.7422(5)
_cell_length_c                   14.6331(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.766(2)
_cell_angle_gamma                90
_cell_volume                     4167.85(19)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6091
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.1690
_cell_measurement_theta_min      3.4100
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.31d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.919
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2380
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.928
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14152
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.928
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.411
_diffrn_reflns_theta_min         3.236
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00   9.00   0.50    7.10    --   -9.95 102.00 175.00  104
  2  ω    -13.00  38.00   0.50    7.10    --   10.22-102.00  72.00  102
  3  ω    -52.00 -13.00   0.50    7.10    --   -9.95 125.00 -60.00   78
  4  ω    -71.00   3.00   0.50    7.10    --   -9.95 -38.00  90.00  148
  5  ω    -28.00  -3.00   0.50    7.10    --   -9.95 125.00  30.00   50
  6  ω    -56.00 -22.00   0.50    7.10    --   -9.95 125.00 120.00   68
  7  ω    -66.00 -14.00   0.50    7.10    --   -9.95 -38.00-120.00  104
  8  ω     37.00  74.00   0.50    7.10    --   10.22  38.00  30.00   74
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0223614000
_diffrn_orient_matrix_UB_12      -0.0340780000
_diffrn_orient_matrix_UB_13      0.0116021000
_diffrn_orient_matrix_UB_21      0.0330832000
_diffrn_orient_matrix_UB_22      -0.0159499000
_diffrn_orient_matrix_UB_23      0.0243702000
_diffrn_orient_matrix_UB_31      -0.0120076000
_diffrn_orient_matrix_UB_32      0.0194748000
_diffrn_orient_matrix_UB_33      0.0402827000
_diffrn_oxdiff_ac3_digest_frames 
;
0118310156d3437e374dd02b499b67dbb4007286778
;
_diffrn_oxdiff_ac3_digest_hkl    
;
012ad26fb44a1a9ac1e3591a4a292e17d44d17
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3218
_reflns_number_total             4561
_reflns_odcompleteness_completeness 99.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.31d (Rigaku OD, 2017)'
_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         3.066
_refine_diff_density_min         -1.091
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4561
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0826
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.373
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0816P)²+37.2301P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1610
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Others
 Fixed Sof: H5AB(0.5) H5AC(0.5) H6AB(0.5) H6AC(0.5) H(0.5) HA(0.5)
3.a Rotating group:
 O5AA(H5AB,H5AC), O6AA(H6AB,H6AC), O9AA(H,HA)
3.b Secondary CH2 refined with riding coordinates:
 C3AA(H3AA,H3AB), C4AA(H4AA,H4AB)
3.c Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C0AA(H0AA), C1AA(H1AA), C5AA(H5AA), C6AA(H6AA), C7AA(H7AA),
 C8AA(H8AA), C9AA(H9AA), C0BA(H0BA), C1BA(H1BA)
;
_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
Cu0A Cu 0.31710(5) 0.500000 0.08010(6) 0.0176(2) Uani 1 2 d S T P . .
Br1A Br 0.500000 0.14910(6) 0.000000 0.0356(3) Uani 1 2 d S T P . .
Cu2A Cu 0.43148(5) 0.500000 0.19952(6) 0.0199(2) Uani 1 2 d S T P . .
Cu3A Cu 0.56877(5) 0.500000 0.30444(6) 0.0205(2) Uani 1 2 d S T P . .
Br4A Br 0.500000 0.14690(6) 0.500000 0.0402(3) Uani 1 2 d S T P . .
Cu5A Cu 0.56975(7) 0.000000 0.24968(8) 0.0325(3) Uani 1 2 d S T P . .
Cu6A Cu 0.68334(7) 0.500000 0.42454(8) 0.0376(3) Uani 1 2 d S T P . .
O0AA O 0.6050(2) 0.4180(3) 0.2169(3) 0.0317(10) Uani 1 1 d . . . . .
O1AA O 0.3947(2) 0.4177(3) 0.2861(3) 0.0312(10) Uani 1 1 d . . . . .
O2AA O 0.5091(2) 0.4165(3) 0.3668(3) 0.0327(10) Uani 1 1 d . . . . .
O3AA O 0.4909(2) 0.4168(3) 0.1358(3) 0.0333(10) Uani 1 1 d . . . . .
O4AA O 0.5736(3) 0.1168(3) 0.2480(3) 0.0362(11) Uani 1 1 d . . . . .
O5AA O 0.5691(5) 0.000000 0.1165(5) 0.0493(18) Uani 1 2 d S T P . .
H5AB H 0.545626 -0.046589 0.079766 0.074 Uiso 0.5 1 d GR . . . .
H5AC H 0.620228 0.002675 0.081856 0.074 Uiso 1 2 d GR . . . .
O6AA O 0.5669(5) 0.000000 0.3828(4) 0.0492(18) Uani 1 2 d S T P . .
H6AB H 0.566659 -0.047952 0.402680 0.074 Uiso 0.5 1 d GR . . . .
H6AC H 0.523245 0.018735 0.399212 0.074 Uiso 0.5 1 d GR . . . .
N0AA N 0.6712(3) 0.3081(3) 0.1022(3) 0.0255(11) Uani 1 1 d . . . . .
O7AA O 0.4475(3) 0.1081(3) 0.2520(4) 0.0507(13) Uani 1 1 d . . . . .
N1AA N 0.3337(3) 0.2987(3) 0.3963(3) 0.0272(11) Uani 1 1 d . . . . .
N2AA N 0.5053(3) 0.1509(4) 0.2493(3) 0.0352(14) Uani 1 1 d . . . . .
O8AA O 0.5025(3) 0.2241(4) 0.2482(3) 0.0562(16) Uani 1 1 d . . . . .
O9AA O 0.7066(5) 0.000000 0.2584(6) 0.073(3) Uani 1 2 d S T P . .
H H 0.766760 -0.047380 0.310593 0.109 Uiso 0.5 1 d GR . . . .
HA H 0.775342 0.052891 0.219282 0.109 Uiso 0.5 1 d GR . . . .
C2BA C 0.5609(3) 0.3961(3) 0.1523(4) 0.0249(12) Uani 1 1 d . . . . .
C3BA C 0.4397(4) 0.3948(4) 0.3499(4) 0.0260(13) Uani 1 1 d . . . . .
C3AA C 0.5924(3) 0.3398(4) 0.0803(4) 0.0301(14) Uani 1 1 d . . . . .
H3AA H 0.556199 0.295429 0.072434 0.036 Uiso 1 1 calc R . . . .
H3AB H 0.593751 0.368082 0.022477 0.036 Uiso 1 1 calc R . . . .
C4AA C 0.4105(4) 0.3348(4) 0.4198(5) 0.0352(15) Uani 1 1 d . . . . .
H4AA H 0.449152 0.292484 0.426935 0.042 Uiso 1 1 calc R . . . .
H4AB H 0.407077 0.361523 0.478404 0.042 Uiso 1 1 calc R . . . .
C2AA C 0.2687(4) 0.3409(4) 0.4102(5) 0.0398(16) Uani 1 1 d . . . . .
H2AA H 0.272420 0.393172 0.431367 0.048 Uiso 1 1 calc R . . . .
C0AA C 0.3304(4) 0.2240(4) 0.3653(5) 0.0372(16) Uani 1 1 d . . . . .
H0AA H 0.376606 0.195744 0.356432 0.045 Uiso 1 1 calc R . . . .
C1AA C 0.6793(4) 0.2313(4) 0.1266(5) 0.0404(17) Uani 1 1 d . . . . .
H1AA H 0.635199 0.198935 0.131960 0.049 Uiso 1 1 calc R . . . .
C5AA C 0.7337(4) 0.3562(4) 0.0972(5) 0.0397(17) Uani 1 1 d . . . . .
H5AA H 0.726506 0.410188 0.084392 0.048 Uiso 1 1 calc R . . . .
C6AA C 0.1952(4) 0.3064(6) 0.3930(5) 0.051(2) Uani 1 1 d . . . . .
H6AA H 0.149573 0.335083 0.403433 0.062 Uiso 1 1 calc R . . . .
C7AA C 0.1911(5) 0.2303(6) 0.3606(5) 0.055(2) Uani 1 1 d . . . . .
H7AA H 0.142406 0.206715 0.348283 0.066 Uiso 1 1 calc R . . . .
C8AA C 0.2588(5) 0.1886(5) 0.3462(5) 0.049(2) Uani 1 1 d . . . . .
H8AA H 0.256385 0.136619 0.323767 0.059 Uiso 1 1 calc R . . . .
C9AA C 0.7532(6) 0.2007(5) 0.1438(6) 0.064(3) Uani 1 1 d . . . . .
H9AA H 0.759466 0.147627 0.161447 0.076 Uiso 1 1 calc R . . . .
C0BA C 0.8086(5) 0.3264(6) 0.1108(5) 0.057(2) Uani 1 1 d . . . . .
H0BA H 0.852040 0.359221 0.103623 0.069 Uiso 1 1 calc R . . . .
C1BA C 0.8181(5) 0.2492(7) 0.1346(6) 0.065(3) Uani 1 1 d . . . . .
H1BA H 0.868353 0.228590 0.144759 0.078 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
Cu0A Cu2A 2.5757(12) . ?
Cu2A Cu3A 2.7561(13) . ?
Cu2A O1AA 1.987(4) . ?
Cu2A O1AA 1.987(4) 6_565 ?
Cu2A O3AA 1.973(4) . ?
Cu2A O3AA 1.973(4) 6_565 ?
Cu3A Cu6A 2.5847(14) . ?
Cu3A O0AA 1.988(4) 6_565 ?
Cu3A O0AA 1.988(4) . ?
Cu3A O2AA 1.968(4) . ?
Cu3A O2AA 1.968(4) 6_565 ?
Cu5A O4AA 1.957(4) 6 ?
Cu5A O4AA 1.957(4) . ?
Cu5A O5AA 1.949(7) . ?
Cu5A O6AA 1.950(7) . ?
Cu5A O9AA 2.329(8) . ?
O0AA C2BA 1.245(7) . ?
O1AA C3BA 1.250(7) . ?
O2AA C3BA 1.252(7) . ?
O3AA C2BA 1.256(7) . ?
O4AA N2AA 1.295(7) . ?
O5AA H5AB 1.0216 . ?
O5AA H5AC 1.0210 . ?
O6AA H6AB 0.8540 6 ?
O6AA H6AB 0.8540 . ?
O6AA H6AC 0.85(7) 6 ?
O6AA H6AC 0.8487 . ?
N0AA C3AA 1.469(7) . ?
N0AA C1AA 1.341(8) . ?
N0AA C5AA 1.338(8) . ?
O7AA N2AA 1.218(7) . ?
N1AA C4AA 1.472(8) . ?
N1AA C2AA 1.334(8) . ?
N1AA C0AA 1.330(8) . ?
N2AA O8AA 1.228(8) . ?
C2BA C3AA 1.523(8) . ?
C3BA C4AA 1.527(8) . ?
C3AA H3AA 0.9700 . ?
C3AA H3AB 0.9700 . ?
C4AA H4AA 0.9700 . ?
C4AA H4AB 0.9700 . ?
C2AA H2AA 0.9300 . ?
C2AA C6AA 1.394(10) . ?
C0AA H0AA 0.9300 . ?
C0AA C8AA 1.377(10) . ?
C1AA H1AA 0.9300 . ?
C1AA C9AA 1.374(11) . ?
C5AA H5AA 0.9300 . ?
C5AA C0BA 1.377(10) . ?
C6AA H6AA 0.9300 . ?
C6AA C7AA 1.360(12) . ?
C7AA H7AA 0.9300 . ?
C7AA C8AA 1.370(12) . ?
C8AA H8AA 0.9300 . ?
C9AA H9AA 0.9300 . ?
C9AA C1BA 1.382(14) . ?
C0BA H0BA 0.9300 . ?
C0BA C1BA 1.347(14) . ?
C1BA H1BA 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu0A Cu2A Cu3A 171.13(5) . . ?
O1AA Cu2A Cu0A 100.73(12) . . ?
O1AA Cu2A Cu0A 100.73(12) 6_565 . ?
O1AA Cu2A Cu3A 85.60(12) . . ?
O1AA Cu2A Cu3A 85.60(12) 6_565 . ?
O1AA Cu2A O1AA 87.9(3) 6_565 . ?
O3AA Cu2A Cu0A 93.87(12) 6_565 . ?
O3AA Cu2A Cu0A 93.87(12) . . ?
O3AA Cu2A Cu3A 79.91(12) 6_565 . ?
O3AA Cu2A Cu3A 79.91(12) . . ?
O3AA Cu2A O1AA 165.40(18) 6_565 . ?
O3AA Cu2A O1AA 89.29(19) 6_565 6_565 ?
O3AA Cu2A O1AA 89.29(19) . . ?
O3AA Cu2A O1AA 165.40(17) . 6_565 ?
O3AA Cu2A O3AA 89.9(3) 6_565 . ?
Cu6A Cu3A Cu2A 171.02(5) . . ?
O0AA Cu3A Cu2A 85.16(12) 6_565 . ?
O0AA Cu3A Cu2A 85.16(12) . . ?
O0AA Cu3A Cu6A 101.27(12) 6_565 . ?
O0AA Cu3A Cu6A 101.27(12) . . ?
O0AA Cu3A O0AA 87.3(3) . 6_565 ?
O2AA Cu3A Cu2A 79.47(13) 6_565 . ?
O2AA Cu3A Cu2A 79.47(13) . . ?
O2AA Cu3A Cu6A 94.27(13) 6_565 . ?
O2AA Cu3A Cu6A 94.27(13) . . ?
O2AA Cu3A O0AA 164.45(18) . 6_565 ?
O2AA Cu3A O0AA 89.02(19) . . ?
O2AA Cu3A O0AA 164.45(18) 6_565 . ?
O2AA Cu3A O0AA 89.02(19) 6_565 6_565 ?
O2AA Cu3A O2AA 90.5(3) 6_565 . ?
O4AA Cu5A O4AA 175.8(3) . 6 ?
O4AA Cu5A O9AA 88.08(13) . . ?
O4AA Cu5A O9AA 88.08(13) 6 . ?
O5AA Cu5A O4AA 89.25(14) . 6 ?
O5AA Cu5A O4AA 89.25(14) . . ?
O5AA Cu5A O6AA 178.3(3) . . ?
O5AA Cu5A O9AA 91.7(3) . . ?
O6AA Cu5A O4AA 90.81(14) . . ?
O6AA Cu5A O4AA 90.81(14) . 6 ?
O6AA Cu5A O9AA 90.0(3) . . ?
C2BA O0AA Cu3A 120.1(4) . . ?
C3BA O1AA Cu2A 119.4(4) . . ?
C3BA O2AA Cu3A 127.8(4) . . ?
C2BA O3AA Cu2A 126.9(4) . . ?
N2AA O4AA Cu5A 114.1(4) . . ?
Cu5A O5AA H5AB 121.1 . . ?
Cu5A O5AA H5AC 121.2 . . ?
H5AB O5AA H5AC 95.6 . . ?
Cu5A O6AA H6AB 109.93(3) . 6 ?
Cu5A O6AA H6AB 109.9 . . ?
Cu5A O6AA H6AC 109.3 . . ?
Cu5A O6AA H6AC 109.3(18) . 6 ?
H6AB O6AA H6AB 140.1 . 6 ?
H6AB O6AA H6AC 103.7 . . ?
H6AB O6AA H6AC 62.7 . 6 ?
H6AB O6AA H6AC 103.7 6 6 ?
H6AC O6AA H6AB 62.7 . 6 ?
H6AC O6AA H6AC 43.4 . 6 ?
C1AA N0AA C3AA 119.4(6) . . ?
C5AA N0AA C3AA 119.5(5) . . ?
C5AA N0AA C1AA 121.1(6) . . ?
C2AA N1AA C4AA 118.8(6) . . ?
C0AA N1AA C4AA 119.6(6) . . ?
C0AA N1AA C2AA 121.6(6) . . ?
O7AA N2AA O4AA 117.9(6) . . ?
O7AA N2AA O8AA 123.7(6) . . ?
O8AA N2AA O4AA 118.3(6) . . ?
O0AA C2BA O3AA 127.6(6) . . ?
O0AA C2BA C3AA 119.4(5) . . ?
O3AA C2BA C3AA 112.9(5) . . ?
O1AA C3BA O2AA 127.6(6) . . ?
O1AA C3BA C4AA 119.8(5) . . ?
O2AA C3BA C4AA 112.6(5) . . ?
N0AA C3AA C2BA 114.3(5) . . ?
N0AA C3AA H3AA 108.7 . . ?
N0AA C3AA H3AB 108.7 . . ?
C2BA C3AA H3AA 108.7 . . ?
C2BA C3AA H3AB 108.7 . . ?
H3AA C3AA H3AB 107.6 . . ?
N1AA C4AA C3BA 114.7(5) . . ?
N1AA C4AA H4AA 108.6 . . ?
N1AA C4AA H4AB 108.6 . . ?
C3BA C4AA H4AA 108.6 . . ?
C3BA C4AA H4AB 108.6 . . ?
H4AA C4AA H4AB 107.6 . . ?
N1AA C2AA H2AA 120.1 . . ?
N1AA C2AA C6AA 119.8(7) . . ?
C6AA C2AA H2AA 120.1 . . ?
N1AA C0AA H0AA 119.9 . . ?
N1AA C0AA C8AA 120.1(7) . . ?
C8AA C0AA H0AA 119.9 . . ?
N0AA C1AA H1AA 120.3 . . ?
N0AA C1AA C9AA 119.5(7) . . ?
C9AA C1AA H1AA 120.3 . . ?
N0AA C5AA H5AA 119.7 . . ?
N0AA C5AA C0BA 120.5(7) . . ?
C0BA C5AA H5AA 119.7 . . ?
C2AA C6AA H6AA 120.4 . . ?
C7AA C6AA C2AA 119.2(7) . . ?
C7AA C6AA H6AA 120.4 . . ?
C6AA C7AA H7AA 120.1 . . ?
C6AA C7AA C8AA 119.8(7) . . ?
C8AA C7AA H7AA 120.1 . . ?
C0AA C8AA H8AA 120.2 . . ?
C7AA C8AA C0AA 119.5(7) . . ?
C7AA C8AA H8AA 120.2 . . ?
C1AA C9AA H9AA 120.2 . . ?
C1AA C9AA C1BA 119.6(8) . . ?
C1BA C9AA H9AA 120.2 . . ?
C5AA C0BA H0BA 120.4 . . ?
C1BA C0BA C5AA 119.2(8) . . ?
C1BA C0BA H0BA 120.4 . . ?
C9AA C1BA H1BA 120.0 . . ?
C0BA C1BA C9AA 119.9(7) . . ?
C0BA C1BA H1BA 120.0 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.629
_oxdiff_exptl_absorpt_empirical_full_min 0.781
