# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_CuL1_ClO4
_database_code_depnum_ccdc_archive 'CCDC 1845494'
_audit_update_record             
;
2018-05-26 deposited with the CCDC.
2018-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H32 N4 O8, Cl O4'
_chemical_formula_sum            'C44 H32 Cl Cu N4 O12'
_chemical_formula_weight         907.74

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.2948(13)
_cell_length_b                   11.2922(5)
_cell_length_c                   16.7094(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.191(4)
_cell_angle_gamma                90
_cell_volume                     4205.8(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9981
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.95

_exptl_crystal_description       needl
_exptl_crystal_colour            'dark green'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_F_000             1864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.652
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9351
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex-II CCD'
_diffrn_measurement_method       'omega scan'
_diffrn_reflns_number            42338
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.827
_diffrn_reflns_theta_max         25.169
_diffrn_reflns_theta_full        25.169
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             3746
_reflns_number_gt                2821
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_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)+(0.0588P)²+8.8965P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00040(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3746
_refine_ls_number_parameters     304
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1194
_refine_ls_wR_factor_gt          0.1054
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_restrained_S_all      1.007
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.5000 0.85770(4) 0.7500 0.02624(18) Uani 1 2 d S T P . .
N2 N 0.42060(11) 0.77312(19) 0.74572(13) 0.0235(5) Uani 1 1 d . . . . .
C13 C 0.34355(14) 0.6370(2) 0.69335(16) 0.0249(6) Uani 1 1 d . . . . .
N1 N 0.45828(11) 0.9514(2) 0.83538(13) 0.0258(6) Uani 1 1 d . . . . .
O1 O 0.36349(12) 1.1389(3) 1.07991(16) 0.0638(8) Uani 1 1 d . . . . .
C3 C 0.56826(18) 1.1560(3) 0.92412(18) 0.0411(9) Uani 1 1 d . . . . .
H3A H 0.6084 1.1759 0.9186 0.049 Uiso 1 1 calc R U . . .
C12 C 0.30018(14) 0.7014(2) 0.73637(16) 0.0261(7) Uani 1 1 d . . . . .
C5 C 0.47502(19) 1.1853(3) 0.99159(19) 0.0407(9) Uani 1 1 d . . . . .
H5A H 0.4530 1.2250 1.0299 0.049 Uiso 1 1 calc R U . . .
C11 C 0.31770(14) 0.7956(2) 0.78329(16) 0.0256(7) Uani 1 1 d . . . . .
H11A H 0.2895 0.8383 0.8115 0.031 Uiso 1 1 calc R U . . .
C17 C 0.40405(14) 0.6770(2) 0.69920(16) 0.0244(7) Uani 1 1 d . . . . .
C9 C 0.40096(14) 0.9227(2) 0.84255(16) 0.0247(7) Uani 1 1 d . . . . .
C1 C 0.48168(15) 1.0395(2) 0.88457(17) 0.0296(7) Uani 1 1 d . . . . .
C10 C 0.37885(14) 0.8268(2) 0.78824(16) 0.0249(7) Uani 1 1 d . . . . .
C14 C 0.33068(15) 0.5390(3) 0.64246(18) 0.0314(7) Uani 1 1 d . . . . .
H14A H 0.2914 0.5120 0.6368 0.038 Uiso 1 1 calc R U . . .
C8 C 0.36387(15) 0.9741(3) 0.89968(17) 0.0322(7) Uani 1 1 d . . . . .
H8A H 0.3240 0.9506 0.9029 0.039 Uiso 1 1 calc R U . . .
C6 C 0.44692(16) 1.0959(3) 0.94385(17) 0.0331(8) Uani 1 1 d . . . . .
C15 C 0.37528(15) 0.4840(3) 0.60189(18) 0.0333(8) Uani 1 1 d . . . . .
H15A H 0.3659 0.4205 0.5685 0.040 Uiso 1 1 calc R U . . .
C16 C 0.44927(14) 0.6180(2) 0.65749(17) 0.0268(7) Uani 1 1 d . . . . .
H16A H 0.4888 0.6439 0.6621 0.032 Uiso 1 1 calc R U . . .
C4 C 0.53357(19) 1.2130(3) 0.98164(19) 0.0437(10) Uani 1 1 d . . . . .
H4A H 0.5512 1.2712 1.0138 0.052 Uiso 1 1 calc R U . . .
C2 C 0.54234(16) 1.0700(3) 0.87567(18) 0.0347(8) Uani 1 1 d . . . . .
H2A H 0.5650 1.0324 0.8372 0.042 Uiso 1 1 calc R U . . .
C7 C 0.38628(16) 1.0590(3) 0.95079(18) 0.0363(8) Uani 1 1 d . . . . .
C19 C 0.23503(15) 0.6695(3) 0.73438(17) 0.0332(8) Uani 1 1 d . . . . .
C18 C 0.34684(18) 1.1031(4) 1.0157(2) 0.0517(11) Uani 1 1 d . . . . .
O2 O 0.28888(13) 1.0948(3) 0.99505(18) 0.0844(12) Uani 1 1 d . . . . .
O3 O 0.21532(11) 0.5705(2) 0.73587(14) 0.0482(7) Uani 1 1 d . . . . .
O4 O 0.20087(10) 0.7673(2) 0.73193(14) 0.0408(6) Uani 1 1 d . . . . .
C20 C 0.13624(16) 0.7501(4) 0.7341(3) 0.0653(13) Uani 1 1 d . . . . .
H20A H 0.1165 0.8256 0.7320 0.098 Uiso 1 1 calc R U . . .
H20B H 0.1234 0.7032 0.6890 0.098 Uiso 1 1 calc R U . . .
H20C H 0.1262 0.7100 0.7827 0.098 Uiso 1 1 calc R U . . .
C21 C 0.2476(2) 1.1166(6) 1.0601(3) 0.110(2) Uani 1 1 d . . . . .
H21A H 0.2070 1.1089 1.0404 0.165 Uiso 1 1 calc R U . . .
H21B H 0.2547 1.0600 1.1021 0.165 Uiso 1 1 calc R U . . .
H21C H 0.2537 1.1951 1.0806 0.165 Uiso 1 1 calc R U . . .
C22 C 0.43530(16) 0.5221(3) 0.60978(18) 0.0333(8) Uani 1 1 d . . . . .
H22A H 0.4654 0.4825 0.5828 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.26375(8) 0.7369(2) 0.99039(16) 0.0480(6) Uani 0.5 1 d . . P A 1
O5 O 0.3209(2) 0.7111(4) 0.9576(3) 0.0430(12) Uani 0.5 1 d . . P A 1
O6 O 0.2360(2) 0.7975(6) 0.9405(3) 0.0504(15) Uani 0.5 1 d . . P A 1
O7 O 0.2456(3) 0.6333(6) 1.0273(5) 0.078(2) Uani 0.5 1 d . . P A 1
O8 O 0.2156(3) 0.6830(7) 0.9337(4) 0.080(2) Uani 0.5 1 d . . P A 1


_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 N2 2.011(2) 2_656 ?
Cu1 N2 2.011(2) . ?
Cu1 N1 2.019(2) 2_656 ?
Cu1 N1 2.019(2) . ?
N2 C10 1.329(4) . ?
N2 C17 1.381(3) . ?
C13 C12 1.418(4) . ?
C13 C14 1.421(4) . ?
C13 C17 1.424(4) . ?
N1 C9 1.326(4) . ?
N1 C1 1.386(4) . ?
O1 C18 1.198(4) . ?
C3 C2 1.383(4) . ?
C3 C4 1.402(5) . ?
C12 C11 1.373(4) . ?
C12 C19 1.496(4) . ?
C5 C4 1.356(5) . ?
C5 C6 1.424(4) . ?
C11 C10 1.409(4) . ?
C17 C16 1.405(4) . ?
C9 C8 1.402(4) . ?
C9 C10 1.490(4) . ?
C1 C2 1.406(5) . ?
C1 C6 1.421(4) . ?
C14 C15 1.364(4) . ?
C8 C7 1.372(4) . ?
C6 C7 1.422(5) . ?
C15 C22 1.409(4) . ?
C16 C22 1.377(4) . ?
C7 C18 1.496(5) . ?
C19 O3 1.202(4) . ?
C19 O4 1.341(4) . ?
C18 O2 1.334(5) . ?
O2 C21 1.460(5) . ?
O4 C20 1.455(4) . ?
Cl1 Cl1 0.758(3) 7_567 ?
Cl1 O6 1.219(6) 7_567 ?
Cl1 O6 1.235(6) . ?
Cl1 O7 1.388(6) . ?
Cl1 O5 1.427(5) . ?
Cl1 O7 1.509(6) 7_567 ?
Cl1 O8 1.542(6) . ?
Cl1 O8 1.617(7) 7_567 ?
O6 O7 1.029(9) 7_567 ?
O6 Cl1 1.219(6) 7_567 ?
O6 O8 1.375(9) . ?
O7 O6 1.029(9) 7_567 ?
O7 Cl1 1.509(6) 7_567 ?
O7 O8 1.778(10) . ?
O8 Cl1 1.616(7) 7_567 ?

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
N2 Cu1 N2 123.30(13) 2_656 . ?
N2 Cu1 N1 81.71(10) 2_656 2_656 ?
N2 Cu1 N1 129.93(9) . 2_656 ?
N2 Cu1 N1 129.93(9) 2_656 . ?
N2 Cu1 N1 81.72(10) . . ?
N1 Cu1 N1 116.78(13) 2_656 . ?
C10 N2 C17 118.5(3) . . ?
C10 N2 Cu1 112.97(18) . . ?
C17 N2 Cu1 128.2(2) . . ?
C12 C13 C14 124.9(3) . . ?
C12 C13 C17 117.2(3) . . ?
C14 C13 C17 117.9(3) . . ?
C9 N1 C1 118.3(3) . . ?
C9 N1 Cu1 113.24(18) . . ?
C1 N1 Cu1 128.5(2) . . ?
C2 C3 C4 119.6(4) . . ?
C11 C12 C13 119.9(3) . . ?
C11 C12 C19 117.6(3) . . ?
C13 C12 C19 122.5(3) . . ?
C4 C5 C6 120.6(3) . . ?
C12 C11 C10 119.4(3) . . ?
N2 C17 C16 117.7(3) . . ?
N2 C17 C13 122.0(3) . . ?
C16 C17 C13 120.3(3) . . ?
N1 C9 C8 122.9(3) . . ?
N1 C9 C10 115.5(3) . . ?
C8 C9 C10 121.6(3) . . ?
N1 C1 C2 117.7(3) . . ?
N1 C1 C6 122.1(3) . . ?
C2 C1 C6 120.2(3) . . ?
N2 C10 C11 122.8(3) . . ?
N2 C10 C9 115.5(3) . . ?
C11 C10 C9 121.7(3) . . ?
C15 C14 C13 120.7(3) . . ?
C7 C8 C9 120.1(3) . . ?
C1 C6 C7 117.3(3) . . ?
C1 C6 C5 117.9(3) . . ?
C7 C6 C5 124.8(3) . . ?
C14 C15 C22 121.0(3) . . ?
C22 C16 C17 120.3(3) . . ?
C5 C4 C3 121.6(3) . . ?
C3 C2 C1 120.1(3) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 C18 118.2(3) . . ?
C6 C7 C18 122.4(3) . . ?
O3 C19 O4 124.0(3) . . ?
O3 C19 C12 125.3(3) . . ?
O4 C19 C12 110.7(3) . . ?
O1 C18 O2 122.4(4) . . ?
O1 C18 C7 125.8(3) . . ?
O2 C18 C7 111.7(3) . . ?
C18 O2 C21 114.7(3) . . ?
C19 O4 C20 116.8(3) . . ?
C16 C22 C15 119.8(3) . . ?
Cl1 Cl1 O6 73.2(5) 7_567 7_567 ?
Cl1 Cl1 O6 70.8(4) 7_567 . ?
O6 Cl1 O6 144.0(2) 7_567 . ?
Cl1 Cl1 O7 83.9(4) 7_567 . ?
O6 Cl1 O7 46.0(4) 7_567 . ?
O6 Cl1 O7 128.4(4) . . ?
Cl1 Cl1 O5 168.1(5) 7_567 . ?
O6 Cl1 O5 108.1(4) 7_567 . ?
O6 Cl1 O5 107.1(4) . . ?
O7 Cl1 O5 105.7(3) . . ?
Cl1 Cl1 O7 66.1(4) 7_567 7_567 ?
O6 Cl1 O7 119.6(4) 7_567 7_567 ?
O6 Cl1 O7 42.6(4) . 7_567 ?
O7 Cl1 O7 150.03(17) . 7_567 ?
O5 Cl1 O7 104.1(3) . 7_567 ?
Cl1 Cl1 O8 81.7(5) 7_567 . ?
O6 Cl1 O8 116.5(4) 7_567 . ?
O6 Cl1 O8 58.1(4) . . ?
O7 Cl1 O8 74.6(5) . . ?
O5 Cl1 O8 107.4(4) . . ?
O7 Cl1 O8 99.9(5) 7_567 . ?
Cl1 Cl1 O8 70.7(5) 7_567 7_567 ?
O6 Cl1 O8 55.9(4) 7_567 7_567 ?
O6 Cl1 O8 110.5(4) . 7_567 ?
O7 Cl1 O8 101.8(5) . 7_567 ?
O5 Cl1 O8 100.0(3) . 7_567 ?
O7 Cl1 O8 69.3(5) 7_567 7_567 ?
O8 Cl1 O8 152.36(14) . 7_567 ?
O7 O6 Cl1 75.7(6) 7_567 7_567 ?
O7 O6 Cl1 83.0(6) 7_567 . ?
Cl1 O6 Cl1 36.0(2) 7_567 . ?
O7 O6 O8 152.2(8) 7_567 . ?
Cl1 O6 O8 76.8(4) 7_567 . ?
Cl1 O6 O8 72.2(4) . . ?
O6 O7 Cl1 58.3(4) 7_567 . ?
O6 O7 Cl1 54.4(4) 7_567 7_567 ?
Cl1 O7 Cl1 29.97(17) . 7_567 ?
O6 O7 O8 111.0(6) 7_567 . ?
Cl1 O7 O8 56.7(4) . . ?
Cl1 O7 O8 58.2(3) 7_567 . ?
O6 O8 Cl1 49.7(3) . . ?
O6 O8 Cl1 47.2(3) . 7_567 ?
Cl1 O8 Cl1 27.64(14) . 7_567 ?
O6 O8 O7 96.2(4) . . ?
Cl1 O8 O7 48.8(3) . . ?
Cl1 O8 O7 52.5(3) 7_567 . ?

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
C14 C13 C12 C11 -179.4(3) . . . . ?
C17 C13 C12 C11 -2.2(4) . . . . ?
C14 C13 C12 C19 2.0(4) . . . . ?
C17 C13 C12 C19 179.2(3) . . . . ?
C13 C12 C11 C10 -0.2(4) . . . . ?
C19 C12 C11 C10 178.6(2) . . . . ?
C10 N2 C17 C16 -177.2(2) . . . . ?
Cu1 N2 C17 C16 10.1(4) . . . . ?
C10 N2 C17 C13 2.4(4) . . . . ?
Cu1 N2 C17 C13 -170.39(19) . . . . ?
C12 C13 C17 N2 1.1(4) . . . . ?
C14 C13 C17 N2 178.5(2) . . . . ?
C12 C13 C17 C16 -179.4(3) . . . . ?
C14 C13 C17 C16 -1.9(4) . . . . ?
C1 N1 C9 C8 -2.6(4) . . . . ?
Cu1 N1 C9 C8 178.1(2) . . . . ?
C1 N1 C9 C10 -179.6(2) . . . . ?
Cu1 N1 C9 C10 1.1(3) . . . . ?
C9 N1 C1 C2 -179.3(2) . . . . ?
Cu1 N1 C1 C2 -0.1(4) . . . . ?
C9 N1 C1 C6 2.5(4) . . . . ?
Cu1 N1 C1 C6 -178.3(2) . . . . ?
C17 N2 C10 C11 -4.9(4) . . . . ?
Cu1 N2 C10 C11 168.9(2) . . . . ?
C17 N2 C10 C9 174.7(2) . . . . ?
Cu1 N2 C10 C9 -11.5(3) . . . . ?
C12 C11 C10 N2 3.9(4) . . . . ?
C12 C11 C10 C9 -175.7(2) . . . . ?
N1 C9 C10 N2 7.1(4) . . . . ?
C8 C9 C10 N2 -170.0(2) . . . . ?
N1 C9 C10 C11 -173.3(2) . . . . ?
C8 C9 C10 C11 9.7(4) . . . . ?
C12 C13 C14 C15 178.4(3) . . . . ?
C17 C13 C14 C15 1.2(4) . . . . ?
N1 C9 C8 C7 0.7(4) . . . . ?
C10 C9 C8 C7 177.5(3) . . . . ?
N1 C1 C6 C7 -0.5(4) . . . . ?
C2 C1 C6 C7 -178.7(3) . . . . ?
N1 C1 C6 C5 179.9(3) . . . . ?
C2 C1 C6 C5 1.7(4) . . . . ?
C4 C5 C6 C1 -1.6(4) . . . . ?
C4 C5 C6 C7 178.7(3) . . . . ?
C13 C14 C15 C22 0.5(4) . . . . ?
N2 C17 C16 C22 -179.6(2) . . . . ?
C13 C17 C16 C22 0.9(4) . . . . ?
C6 C5 C4 C3 0.6(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C4 C3 C2 C1 -0.5(4) . . . . ?
N1 C1 C2 C3 -178.9(3) . . . . ?
C6 C1 C2 C3 -0.7(4) . . . . ?
C9 C8 C7 C6 1.4(4) . . . . ?
C9 C8 C7 C18 -174.3(3) . . . . ?
C1 C6 C7 C8 -1.5(4) . . . . ?
C5 C6 C7 C8 178.2(3) . . . . ?
C1 C6 C7 C18 174.1(3) . . . . ?
C5 C6 C7 C18 -6.3(5) . . . . ?
C11 C12 C19 O3 -138.4(3) . . . . ?
C13 C12 C19 O3 40.3(4) . . . . ?
C11 C12 C19 O4 40.7(4) . . . . ?
C13 C12 C19 O4 -140.6(3) . . . . ?
C8 C7 C18 O1 150.1(4) . . . . ?
C6 C7 C18 O1 -25.5(6) . . . . ?
C8 C7 C18 O2 -28.0(5) . . . . ?
C6 C7 C18 O2 156.4(3) . . . . ?
O1 C18 O2 C21 -8.2(7) . . . . ?
C7 C18 O2 C21 169.9(4) . . . . ?
O3 C19 O4 C20 2.2(5) . . . . ?
C12 C19 O4 C20 -176.8(3) . . . . ?
C17 C16 C22 C15 0.9(4) . . . . ?
C14 C15 C22 C16 -1.6(4) . . . . ?
Cl1 Cl1 O6 O7 75.3(6) 7_567 . . 7_567 ?
O6 Cl1 O6 O7 75.3(6) 7_567 . . 7_567 ?
O7 Cl1 O6 O7 140.5(3) . . . 7_567 ?
O5 Cl1 O6 O7 -92.4(6) . . . 7_567 ?
O8 Cl1 O6 O7 167.3(7) . . . 7_567 ?
O8 Cl1 O6 O7 15.5(7) 7_567 . . 7_567 ?
O6 Cl1 O6 Cl1 -0.008(1) 7_567 . . 7_567 ?
O7 Cl1 O6 Cl1 65.2(6) . . . 7_567 ?
O5 Cl1 O6 Cl1 -167.7(5) . . . 7_567 ?
O7 Cl1 O6 Cl1 -75.3(6) 7_567 . . 7_567 ?
O8 Cl1 O6 Cl1 92.1(5) . . . 7_567 ?
O8 Cl1 O6 Cl1 -59.7(4) 7_567 . . 7_567 ?
Cl1 Cl1 O6 O8 -92.1(5) 7_567 . . . ?
O6 Cl1 O6 O8 -92.1(5) 7_567 . . . ?
O7 Cl1 O6 O8 -26.8(7) . . . . ?
O5 Cl1 O6 O8 100.2(4) . . . . ?
O7 Cl1 O6 O8 -167.3(7) 7_567 . . . ?
O8 Cl1 O6 O8 -151.8(2) 7_567 . . . ?
Cl1 Cl1 O7 O6 -72.5(6) 7_567 . . 7_567 ?
O6 Cl1 O7 O6 -132.1(4) . . . 7_567 ?
O5 Cl1 O7 O6 100.3(6) . . . 7_567 ?
O7 Cl1 O7 O6 -72.5(6) 7_567 . . 7_567 ?
O8 Cl1 O7 O6 -155.5(6) . . . 7_567 ?
O8 Cl1 O7 O6 -3.7(6) 7_567 . . 7_567 ?
O6 Cl1 O7 Cl1 72.5(6) 7_567 . . 7_567 ?
O6 Cl1 O7 Cl1 -59.6(5) . . . 7_567 ?
O5 Cl1 O7 Cl1 172.8(6) . . . 7_567 ?
O7 Cl1 O7 Cl1 0.007(2) 7_567 . . 7_567 ?
O8 Cl1 O7 Cl1 -83.0(5) . . . 7_567 ?
O8 Cl1 O7 Cl1 68.8(5) 7_567 . . 7_567 ?
Cl1 Cl1 O7 O8 83.0(5) 7_567 . . . ?
O6 Cl1 O7 O8 155.5(6) 7_567 . . . ?
O6 Cl1 O7 O8 23.4(6) . . . . ?
O5 Cl1 O7 O8 -104.2(4) . . . . ?
O7 Cl1 O7 O8 83.0(5) 7_567 . . . ?
O8 Cl1 O7 O8 151.79(15) 7_567 . . . ?
O7 O6 O8 Cl1 -27.9(15) 7_567 . . . ?
Cl1 O6 O8 Cl1 -37.1(2) 7_567 . . . ?
O7 O6 O8 Cl1 9.2(14) 7_567 . . 7_567 ?
Cl1 O6 O8 Cl1 37.1(2) . . . 7_567 ?
O7 O6 O8 O7 -11.7(18) 7_567 . . . ?
Cl1 O6 O8 O7 -20.9(4) 7_567 . . . ?
Cl1 O6 O8 O7 16.1(4) . . . . ?
Cl1 Cl1 O8 O6 72.5(5) 7_567 . . . ?
O6 Cl1 O8 O6 139.0(3) 7_567 . . . ?
O7 Cl1 O8 O6 158.5(5) . . . . ?
O5 Cl1 O8 O6 -99.6(5) . . . . ?
O7 Cl1 O8 O6 8.7(5) 7_567 . . . ?
O8 Cl1 O8 O6 72.5(5) 7_567 . . . ?
O6 Cl1 O8 Cl1 66.5(5) 7_567 . . 7_567 ?
O6 Cl1 O8 Cl1 -72.5(5) . . . 7_567 ?
O7 Cl1 O8 Cl1 85.9(5) . . . 7_567 ?
O5 Cl1 O8 Cl1 -172.2(5) . . . 7_567 ?
O7 Cl1 O8 Cl1 -63.9(4) 7_567 . . 7_567 ?
O8 Cl1 O8 Cl1 0.000(1) 7_567 . . 7_567 ?
Cl1 Cl1 O8 O7 -85.9(5) 7_567 . . . ?
O6 Cl1 O8 O7 -19.4(5) 7_567 . . . ?
O6 Cl1 O8 O7 -158.5(5) . . . . ?
O5 Cl1 O8 O7 101.9(4) . . . . ?
O7 Cl1 O8 O7 -149.78(18) 7_567 . . . ?
O8 Cl1 O8 O7 -85.9(5) 7_567 . . . ?
O6 O7 O8 O6 5.8(9) 7_567 . . . ?
Cl1 O7 O8 O6 -16.4(4) . . . . ?
Cl1 O7 O8 O6 19.3(4) 7_567 . . . ?
O6 O7 O8 Cl1 22.2(6) 7_567 . . . ?
Cl1 O7 O8 Cl1 35.7(2) 7_567 . . . ?
O6 O7 O8 Cl1 -13.5(6) 7_567 . . 7_567 ?
Cl1 O7 O8 Cl1 -35.7(2) . . . 7_567 ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.493
_refine_diff_density_rms         0.066

