# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_compound-1
_database_code_depnum_ccdc_archive 'CCDC 2049299'
_audit_update_record             
;
2020-12-09 deposited with the CCDC.	2021-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H116 Br0 Cl2 Cu3 N8 O22'
_chemical_formula_weight         1635.18

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'
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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   38.907(3)
_cell_length_b                   38.907(3)
_cell_length_c                   44.043(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     57737(9)
_cell_formula_units_Z            18
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9164
_cell_measurement_theta_min      3.4320
_cell_measurement_theta_max      21.2220

_exptl_crystal_description       block
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.847
_exptl_crystal_F_000             15570
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_absorpt_coefficient_mu    0.580
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.48603
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            140461
_diffrn_reflns_av_unetI/netI     0.1016
_diffrn_reflns_av_R_equivalents  0.1180
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_h_max       52
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -60
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_theta_min         3.316
_diffrn_reflns_theta_max         29.339
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.915
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.915
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             16790
_reflns_number_gt                6371
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.38a (Rigaku OD, 2017)'
_computing_structure_solution    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1717P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16790
_refine_ls_number_parameters     319
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.2224
_refine_ls_R_factor_gt           0.1076
_refine_ls_wR_factor_ref         0.3465
_refine_ls_wR_factor_gt          0.3014
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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 0.49380(2) 0.50620(2) 0.57993(2) 0.1064(4) Uani 1 2 d S T P . .
Cu2 Cu 0.17555(2) 0.35110(3) 0.38912(2) 0.1115(4) Uani 1 2 d S T P . .
Cu3 Cu 0.14943(2) 0.29886(4) 0.43279(2) 0.1241(5) Uani 1 2 d S T P . .
Cl1 Cl 0.52126(3) 0.47874(3) 0.54410(4) 0.1057(6) Uani 1 2 d S T P . .
C1 C 0.27162(19) 0.3948(2) 0.44743(16) 0.171(3) Uani 1 1 d D . . . .
H1A H 0.290919 0.398180 0.432055 0.205 Uiso 1 1 calc R U . . .
H1B H 0.274124 0.420470 0.451445 0.205 Uiso 1 1 calc R U . . .
C2 C 0.2784(2) 0.3799(2) 0.47348(15) 0.163(3) Uani 1 1 d D . . . .
H2A H 0.274763 0.353853 0.469009 0.195 Uiso 1 1 calc R U . . .
H2B H 0.258431 0.376315 0.488297 0.195 Uiso 1 1 calc R U . . .
C3 C 0.31861(15) 0.40457(19) 0.48773(16) 0.135(2) Uani 1 1 d . . . . .
C4 C 0.32686(17) 0.38748(19) 0.51175(17) 0.180(3) Uani 1 1 d . . . . .
H4 H 0.307118 0.362975 0.518875 0.216 Uiso 1 1 calc R U . . .
C5 C 0.36221(19) 0.4048(2) 0.52521(18) 0.190(3) Uani 1 1 d . . . . .
H5 H 0.367211 0.390615 0.539809 0.228 Uiso 1 1 calc R U . . .
C6 C 0.39186(16) 0.44300(18) 0.51850(14) 0.1313(19) Uani 1 1 d . . . . .
C7 C 0.38414(16) 0.46064(18) 0.49473(12) 0.142(2) Uani 1 1 d . . . . .
H7 H 0.403892 0.485569 0.488353 0.170 Uiso 1 1 calc R U . . .
C8 C 0.34786(16) 0.4427(2) 0.47971(13) 0.146(2) Uani 1 1 d . . . . .
H8 H 0.343159 0.456247 0.464334 0.175 Uiso 1 1 calc R U . . .
C9 C 0.43136(14) 0.46299(19) 0.53329(14) 0.137(2) Uani 1 1 d . . . . .
H9A H 0.437824 0.442705 0.538659 0.165 Uiso 1 1 calc R U . . .
H9B H 0.450624 0.479953 0.518258 0.165 Uiso 1 1 calc R U . . .
C10 C 0.4510(3) 0.5490(3) 0.5383(3) 0.273(8) Uani 1 2 d DS T P . .
H10A H 0.460420 0.539578 0.521647 0.327 Uiso 1 2 calc R U P . .
H10B H 0.437708 0.562292 0.530043 0.327 Uiso 1 2 calc R U P . .
C11 C 0.42496(18) 0.51710(17) 0.55665(18) 0.210(4) Uani 1 1 d D U . . .
H11A H 0.398771 0.504378 0.547508 0.252 Uiso 1 1 calc R U . . .
H11B H 0.423068 0.527204 0.576342 0.252 Uiso 1 1 calc DR U . . .
C12 C 0.40635(19) 0.4616(2) 0.58673(18) 0.200(3) Uani 1 1 d . U . . .
H12A H 0.403002 0.479010 0.600660 0.240 Uiso 1 1 calc DR U . . .
H12B H 0.380786 0.444022 0.577525 0.240 Uiso 1 1 calc R U . . .
C13 C 0.4189(2) 0.4393(2) 0.6027(2) 0.213(3) Uani 1 1 d D U . . .
H13A H 0.409704 0.414627 0.591662 0.255 Uiso 1 1 calc R U . . .
H13B H 0.405032 0.432458 0.621996 0.255 Uiso 1 1 calc R U . . .
C14 C 0.4676(3) 0.4706(3) 0.6392(2) 0.222(3) Uani 1 1 d D U . . .
H14A H 0.457720 0.489013 0.639633 0.266 Uiso 1 1 calc R U . . .
H14B H 0.451561 0.448695 0.652813 0.266 Uiso 1 1 calc R U . . .
C15 C 0.5094(2) 0.4906(2) 0.6488(4) 0.256(6) Uani 1 2 d S TU P . .
H15A H 0.510862 0.489140 0.670738 0.307 Uiso 1 2 calc R U P . .
H15B H 0.522522 0.477475 0.639843 0.307 Uiso 1 2 calc R U P . .
C16 C 0.47572(19) 0.42632(19) 0.60514(16) 0.165(3) Uani 1 1 d . . . . .
H16A H 0.503825 0.437391 0.609131 0.198 Uiso 1 1 calc R U . . .
H16B H 0.471351 0.418937 0.583863 0.198 Uiso 1 1 calc R U . . .
C17 C 0.45338(18) 0.38941(18) 0.62371(14) 0.1315(19) Uani 1 1 d . . . . .
C18 C 0.46501(18) 0.38566(18) 0.65135(18) 0.201(4) Uani 1 1 d . U . . .
H18 H 0.486654 0.407916 0.659692 0.242 Uiso 1 1 calc R U . . .
C19 C 0.4480(2) 0.35225(19) 0.66825(18) 0.217(4) Uani 1 1 d . U . . .
H19 H 0.458069 0.352222 0.687397 0.261 Uiso 1 1 calc R U . . .
C20 C 0.41561(18) 0.31794(17) 0.65719(14) 0.132(2) Uani 1 1 d . . . . .
C21 C 0.4036(2) 0.32139(16) 0.62885(14) 0.158(3) Uani 1 1 d . . . . .
H21 H 0.381412 0.299498 0.620703 0.190 Uiso 1 1 calc R U . . .
C22 C 0.4224(2) 0.35538(19) 0.61154(13) 0.162(3) Uani 1 1 d . . . . .
H22 H 0.414236 0.355339 0.591697 0.195 Uiso 1 1 calc R U . . .
C23 C 0.39376(16) 0.28083(14) 0.67390(12) 0.1200(17) Uani 1 1 d D . . . .
H23A H 0.366609 0.275352 0.675425 0.144 Uiso 1 1 calc R U . . .
H23B H 0.393152 0.260270 0.661062 0.144 Uiso 1 1 calc R U . . .
C24 C 0.40432(17) 0.27518(14) 0.70214(12) 0.1250(18) Uani 1 1 d D . . . .
H24A H 0.404335 0.295251 0.715221 0.150 Uiso 1 1 calc R U . . .
H24B H 0.431590 0.280975 0.700838 0.150 Uiso 1 1 calc R U . . .
C25 C 0.18827(15) 0.28512(19) 0.38490(13) 0.1064(17) Uani 1 1 d . . . . .
C26 C 0.2278(2) 0.3644(3) 0.4357(2) 0.137(3) Uani 1 1 d . U . . .
N1 N 0.43720(12) 0.48752(13) 0.56093(10) 0.1166(14) Uani 1 1 d . . . . .
N2 N 0.46593(14) 0.45671(15) 0.61009(11) 0.1406(19) Uani 1 1 d . U . . .
O1 O 0.22470(10) 0.37906(14) 0.41146(11) 0.1436(16) Uani 1 1 d . . . . .
O2 O 0.20344(13) 0.33457(18) 0.44981(10) 0.1496(19) Uani 1 1 d . . . . .
O3 O 0.17191(10) 0.27194(12) 0.40892(8) 0.1260(13) Uani 1 1 d . . . . .
O4 O 0.19380(11) 0.31678(13) 0.37149(8) 0.1200(12) Uani 1 1 d . . . . .
O1W O 0.12850(13) 0.2570(3) 0.47005(13) 0.188(3) Uani 1 2 d S T P . .
O2W O 0.19585(8) 0.39171(15) 0.35036(10) 0.1200(15) Uani 1 2 d S T P . .


_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 N1 2.116(4) . ?
Cu1 N1 2.116(4) 22_665 ?
Cu1 N2 2.135(4) . ?
Cu1 N2 2.135(4) 22_665 ?
Cu1 Cl1 2.432(2) . ?
Cu2 O1 1.931(3) 23 ?
Cu2 O1 1.931(3) . ?
Cu2 O4 1.959(3) . ?
Cu2 O4 1.959(3) 23 ?
Cu2 O2W 2.188(5) . ?
Cu2 Cu3 2.6073(16) . ?
Cu3 O3 1.971(3) 23 ?
Cu3 O3 1.971(3) . ?
Cu3 O2 1.997(4) . ?
Cu3 O2 1.997(4) 23 ?
Cu3 O1W 2.163(7) . ?
C1 C2 1.370(7) . ?
C1 C26 1.599(9) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.504(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.370(8) . ?
C3 C8 1.391(8) . ?
C4 C5 1.331(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.365(7) . ?
C6 C9 1.482(7) . ?
C7 C8 1.390(7) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 N1 1.492(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.399(7) 22_665 ?
C10 C11 1.399(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 N1 1.461(8) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.383(9) . ?
C12 N1 1.594(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 N2 1.634(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 C15 1.469(10) . ?
C14 N2 1.381(10) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 N2 1.429(8) . ?
C16 C17 1.496(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.332(7) . ?
C17 C22 1.377(8) . ?
C18 C19 1.350(7) . ?
C18 H18 0.9300 . ?
C19 C20 1.388(8) . ?
C19 H19 0.9300 . ?
C20 C21 1.363(7) . ?
C20 C23 1.456(6) . ?
C21 C22 1.377(7) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.362(6) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.490(6) 8 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 O3 1.208(6) . ?
C25 O4 1.284(7) . ?
C26 O1 1.246(9) . ?
C26 O2 1.236(9) . ?

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
N1 Cu1 N1 87.6(2) . 22_665 ?
N1 Cu1 N2 87.95(17) . . ?
N1 Cu1 N2 160.0(2) 22_665 . ?
N1 Cu1 N2 160.0(2) . 22_665 ?
N1 Cu1 N2 87.95(17) 22_665 22_665 ?
N2 Cu1 N2 89.6(3) . 22_665 ?
N1 Cu1 Cl1 101.70(15) . . ?
N1 Cu1 Cl1 101.70(15) 22_665 . ?
N2 Cu1 Cl1 98.29(19) . . ?
N2 Cu1 Cl1 98.30(19) 22_665 . ?
O1 Cu2 O1 90.3(2) 23 . ?
O1 Cu2 O4 171.2(2) 23 . ?
O1 Cu2 O4 89.52(15) . . ?
O1 Cu2 O4 89.52(15) 23 23 ?
O1 Cu2 O4 171.2(2) . 23 ?
O4 Cu2 O4 89.4(2) . 23 ?
O1 Cu2 O2W 95.30(18) 23 . ?
O1 Cu2 O2W 95.30(18) . . ?
O4 Cu2 O2W 93.44(16) . . ?
O4 Cu2 O2W 93.43(16) 23 . ?
O1 Cu2 Cu3 87.34(16) 23 . ?
O1 Cu2 Cu3 87.34(16) . . ?
O4 Cu2 Cu3 83.91(14) . . ?
O4 Cu2 Cu3 83.91(14) 23 . ?
O2W Cu2 Cu3 176.25(11) . . ?
O3 Cu3 O3 90.4(2) 23 . ?
O3 Cu3 O2 167.8(2) 23 . ?
O3 Cu3 O2 88.73(15) . . ?
O3 Cu3 O2 88.72(15) 23 23 ?
O3 Cu3 O2 167.8(2) . 23 ?
O2 Cu3 O2 89.6(2) . 23 ?
O3 Cu3 O1W 96.01(19) 23 . ?
O3 Cu3 O1W 96.01(19) . . ?
O2 Cu3 O1W 96.2(2) . . ?
O2 Cu3 O1W 96.2(2) 23 . ?
O3 Cu3 Cu2 85.24(13) 23 . ?
O3 Cu3 Cu2 85.24(13) . . ?
O2 Cu3 Cu2 82.54(17) . . ?
O2 Cu3 Cu2 82.54(17) 23 . ?
O1W Cu3 Cu2 178.2(2) . . ?
C2 C1 C26 108.4(7) . . ?
C2 C1 H1A 110.0 . . ?
C26 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
C26 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 C3 116.0(7) . . ?
C1 C2 H2A 108.3 . . ?
C3 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
C3 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C4 C3 C8 116.7(5) . . ?
C4 C3 C2 115.7(6) . . ?
C8 C3 C2 127.6(6) . . ?
C5 C4 C3 122.1(6) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 123.1(6) . . ?
C4 C5 H5 118.5 . . ?
C6 C5 H5 118.5 . . ?
C7 C6 C5 115.4(5) . . ?
C7 C6 C9 120.3(5) . . ?
C5 C6 C9 124.0(5) . . ?
C6 C7 C8 122.5(5) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C3 C8 C7 119.9(5) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
N1 C9 C6 118.7(5) . . ?
N1 C9 H9A 107.6 . . ?
C6 C9 H9A 107.6 . . ?
N1 C9 H9B 107.6 . . ?
C6 C9 H9B 107.6 . . ?
H9A C9 H9B 107.1 . . ?
C11 C10 C11 107.3(9) 22_665 . ?
C11 C10 H10A 110.3 22_665 . ?
C11 C10 H10A 110.3 . . ?
C11 C10 H10B 110.3 22_665 . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
C10 C11 N1 113.2(10) . . ?
C10 C11 H11A 108.9 . . ?
N1 C11 H11A 108.9 . . ?
C10 C11 H11B 108.9 . . ?
N1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C13 C12 N1 111.7(7) . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12B 109.3 . . ?
N1 C12 H12B 109.3 . . ?
H12A C12 H12B 107.9 . . ?
C12 C13 N2 121.0(6) . . ?
C12 C13 H13A 107.1 . . ?
N2 C13 H13A 107.1 . . ?
C12 C13 H13B 107.1 . . ?
N2 C13 H13B 107.1 . . ?
H13A C13 H13B 106.8 . . ?
C15 C14 N2 107.4(10) . . ?
C15 C14 H14A 110.2 . . ?
N2 C14 H14A 110.2 . . ?
C15 C14 H14B 110.2 . . ?
N2 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 C15 C14 109.8(12) 22_665 . ?
C14 C15 H15A 109.7 22_665 . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 22_665 . ?
C14 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
N2 C16 C17 116.3(6) . . ?
N2 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
N2 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.4 . . ?
C18 C17 C22 115.6(5) . . ?
C18 C17 C16 122.6(6) . . ?
C22 C17 C16 121.3(5) . . ?
C17 C18 C19 125.4(6) . . ?
C17 C18 H18 117.3 . . ?
C19 C18 H18 117.3 . . ?
C18 C19 C20 120.3(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 114.7(5) . . ?
C21 C20 C23 120.1(6) . . ?
C19 C20 C23 125.1(5) . . ?
C20 C21 C22 123.9(6) . . ?
C20 C21 H21 118.0 . . ?
C22 C21 H21 118.0 . . ?
C21 C22 C17 119.8(5) . . ?
C21 C22 H22 120.1 . . ?
C17 C22 H22 120.1 . . ?
C24 C23 C20 123.2(5) . . ?
C24 C23 H23A 106.5 . . ?
C20 C23 H23A 106.5 . . ?
C24 C23 H23B 106.5 . . ?
C20 C23 H23B 106.5 . . ?
H23A C23 H23B 106.5 . . ?
C23 C24 C25 121.5(5) . 8 ?
C23 C24 H24A 107.0 . . ?
C25 C24 H24A 107.0 8 . ?
C23 C24 H24B 107.0 . . ?
C25 C24 H24B 107.0 8 . ?
H24A C24 H24B 106.7 . . ?
O3 C25 O4 127.6(5) . . ?
O3 C25 C24 116.8(6) . 15_554 ?
O4 C25 C24 115.6(5) . 15_554 ?
O1 C26 O2 131.0(7) . . ?
O1 C26 C1 104.4(7) . . ?
O2 C26 C1 124.5(8) . . ?
C11 N1 C9 113.1(5) . . ?
C11 N1 C12 98.7(5) . . ?
C9 N1 C12 110.6(5) . . ?
C11 N1 Cu1 118.3(3) . . ?
C9 N1 Cu1 110.0(3) . . ?
C12 N1 Cu1 105.1(3) . . ?
C16 N2 C14 119.0(6) . . ?
C16 N2 C13 109.4(5) . . ?
C14 N2 C13 99.9(6) . . ?
C16 N2 Cu1 115.2(4) . . ?
C14 N2 Cu1 108.8(5) . . ?
C13 N2 Cu1 102.1(3) . . ?
C26 O1 Cu2 118.3(5) . . ?
C26 O2 Cu3 120.7(5) . . ?
C25 O3 Cu3 121.4(4) . . ?
C25 O4 Cu2 121.9(3) . . ?

_refine_diff_density_max         0.971
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.072



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.012 -0.018 -0.001 40065 5088 ' '
_platon_squeeze_details          
;
;

#=========================END

