# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_cuphen
_database_code_depnum_ccdc_archive 'CCDC 2044449'
loop_
_audit_author_name
_audit_author_address
'Alejandro Pedro Ayala'
;Universidade Federal do Ceara
Brazil
;
_audit_update_record             
;
2020-11-15 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_audit_creation_date             2020-11-15
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H19 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C26 H19 Cl2 Cu N5 O8'
_chemical_formula_weight         663.90
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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                   19.7445(10)
_cell_length_b                   8.6870(5)
_cell_length_c                   15.1114(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.024(2)
_cell_angle_gamma                90
_cell_volume                     2566.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    273.15
_cell_measurement_theta_max      36.221
_cell_measurement_theta_min      2.566
_shelx_estimated_absorpt_T_max   0.810
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.123
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1176 before and 0.0473 after correction.
The Ratio of minimum to maximum transmission is 0.8145.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish green'
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       trapezoid
_exptl_crystal_F_000             1348
_exptl_crystal_size_max          0.416
_exptl_crystal_size_mid          0.342
_exptl_crystal_size_min          0.196
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22813
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.505
_diffrn_reflns_theta_min         2.836
_diffrn_ambient_temperature      273.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3479
_reflns_number_total             3917
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0393
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0587P)²+1.9226P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1058
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: H17A(0.5) H17B(0.5) H17C(0.5)
3.a Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_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
Cu1 Cu 0.500000 0.51420(3) 0.750000 0.03089(9) Uani 1 2 d S T P . .
O4 O 0.64608(11) 0.9710(3) 0.88166(14) 0.0993(9) Uani 1 1 d . . . . .
Cl1 Cl 0.68619(2) 1.00482(5) 0.81372(3) 0.04108(11) Uani 1 1 d . . . . .
O2 O 0.65482(9) 0.9424(3) 0.73083(11) 0.0734(5) Uani 1 1 d . . . . .
N2 N 0.53028(6) 0.38915(14) 0.64446(8) 0.0303(2) Uani 1 1 d . . . . .
O1 O 0.69343(16) 1.1642(2) 0.80533(17) 0.1074(8) Uani 1 1 d . . . . .
N3 N 0.500000 0.7518(2) 0.750000 0.0376(4) Uani 1 2 d S T P . .
O3 O 0.75243(9) 0.9405(3) 0.83710(14) 0.0854(6) Uani 1 1 d . . . . .
N1 N 0.41070(7) 0.50728(14) 0.67190(9) 0.0318(3) Uani 1 1 d . . . . .
C13 C 0.47510(7) 0.35505(16) 0.58281(9) 0.0282(3) Uani 1 1 d . . . . .
C14 C 0.41094(7) 0.42047(16) 0.59709(9) 0.0280(3) Uani 1 1 d . . . . .
C5 C 0.35237(7) 0.39604(19) 0.53497(10) 0.0334(3) Uani 1 1 d . . . . .
C8 C 0.47876(9) 0.26216(19) 0.50784(10) 0.0348(3) Uani 1 1 d . . . . .
C16 C 0.500000 0.8811(3) 0.750000 0.0358(4) Uani 1 2 d S T P . .
C11 C 0.59059(8) 0.3323(2) 0.63204(12) 0.0387(3) Uani 1 1 d . . . . .
H11 H 0.6255(11) 0.358(2) 0.6734(14) 0.042(5) Uiso 1 1 d . . . . .
C9 C 0.54373(10) 0.2030(2) 0.49720(12) 0.0450(4) Uani 1 1 d . . . . .
H9 H 0.5493(12) 0.135(3) 0.4446(16) 0.057(7) Uiso 1 1 d . . . . .
C4 C 0.29162(8) 0.4687(2) 0.55184(12) 0.0421(4) Uani 1 1 d . . . . .
H4 H 0.2542(13) 0.458(3) 0.5131(17) 0.053(6) Uiso 1 1 d . . . . .
C6 C 0.35756(9) 0.2991(2) 0.45928(11) 0.0409(4) Uani 1 1 d . . . . .
H6 H 0.3182(12) 0.283(3) 0.4162(16) 0.053(6) Uiso 1 1 d . . . . .
C7 C 0.41738(10) 0.2342(2) 0.44693(11) 0.0420(4) Uani 1 1 d . . . . .
H7 H 0.4208(11) 0.169(2) 0.3969(14) 0.040(5) Uiso 1 1 d . . . . .
C10 C 0.59901(9) 0.2391(2) 0.55854(14) 0.0470(4) Uani 1 1 d . . . . .
H10 H 0.6462(14) 0.205(3) 0.5483(17) 0.065(7) Uiso 1 1 d . . . . .
C2 C 0.35273(9) 0.5745(2) 0.68592(12) 0.0414(4) Uani 1 1 d . . . . .
H2 H 0.3553(12) 0.639(3) 0.7390(16) 0.052(6) Uiso 1 1 d . . . . .
C3 C 0.29230(9) 0.5573(3) 0.62663(13) 0.0453(4) Uani 1 1 d . . . . .
H3 H 0.2556(13) 0.608(3) 0.6393(17) 0.060(7) Uiso 1 1 d . . . . .
C17 C 0.500000 1.0477(3) 0.750000 0.0615(8) Uani 1 2 d S T P . .
H17A H 0.545252 1.084523 0.770890 0.092 Uiso 0.5 1 calc R U P . .
H17B H 0.468916 1.084523 0.788715 0.092 Uiso 0.5 1 calc R U P . .
H17C H 0.485833 1.084523 0.690395 0.092 Uiso 0.5 1 calc R U 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 N2 2.0850(13) 2_656 ?
Cu1 N2 2.0850(13) . ?
Cu1 N3 2.064(2) . ?
Cu1 N1 1.9810(13) 2_656 ?
Cu1 N1 1.9810(13) . ?
O4 Cl1 1.4123(19) . ?
Cl1 O2 1.4248(15) . ?
Cl1 O1 1.399(2) . ?
Cl1 O3 1.4209(19) . ?
N2 C13 1.3636(17) . ?
N2 C11 1.3265(19) . ?
N3 C16 1.123(3) . ?
N1 C14 1.3595(19) . ?
N1 C2 1.328(2) . ?
C13 C14 1.4318(19) . ?
C13 C8 1.401(2) . ?
C14 C5 1.4002(18) . ?
C5 C4 1.410(2) . ?
C5 C6 1.435(2) . ?
C8 C9 1.412(2) . ?
C8 C7 1.437(2) . ?
C16 C17 1.447(3) . ?
C11 H11 0.89(2) . ?
C11 C10 1.403(3) . ?
C9 H9 1.01(2) . ?
C9 C10 1.366(3) . ?
C4 H4 0.88(3) . ?
C4 C3 1.366(3) . ?
C6 H6 0.95(2) . ?
C6 C7 1.345(3) . ?
C7 H7 0.95(2) . ?
C10 H10 1.01(3) . ?
C2 H2 0.97(2) . ?
C2 C3 1.397(2) . ?
C3 H3 0.89(3) . ?
C17 H17A 0.9600 . ?
C17 H17A 0.9600 2_656 ?
C17 H17B 0.9600 2_656 ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C17 H17C 0.9600 2_656 ?

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 117.20(7) 2_656 . ?
N3 Cu1 N2 121.40(4) . . ?
N3 Cu1 N2 121.40(3) . 2_656 ?
N1 Cu1 N2 96.52(5) . 2_656 ?
N1 Cu1 N2 96.52(5) 2_656 . ?
N1 Cu1 N2 81.66(5) 2_656 2_656 ?
N1 Cu1 N2 81.66(5) . . ?
N1 Cu1 N3 91.74(4) 2_656 . ?
N1 Cu1 N3 91.74(4) . . ?
N1 Cu1 N1 176.53(7) . 2_656 ?
O4 Cl1 O2 109.92(13) . . ?
O4 Cl1 O3 109.12(15) . . ?
O1 Cl1 O4 110.28(17) . . ?
O1 Cl1 O2 109.52(15) . . ?
O1 Cl1 O3 108.04(17) . . ?
O3 Cl1 O2 109.93(13) . . ?
C13 N2 Cu1 110.41(9) . . ?
C11 N2 Cu1 131.39(11) . . ?
C11 N2 C13 118.03(13) . . ?
C16 N3 Cu1 180.0 . . ?
C14 N1 Cu1 113.96(10) . . ?
C2 N1 Cu1 127.36(12) . . ?
C2 N1 C14 118.67(14) . . ?
N2 C13 C14 116.75(12) . . ?
N2 C13 C8 123.43(13) . . ?
C8 C13 C14 119.81(13) . . ?
N1 C14 C13 116.83(12) . . ?
N1 C14 C5 122.90(14) . . ?
C5 C14 C13 120.27(13) . . ?
C14 C5 C4 117.05(15) . . ?
C14 C5 C6 118.62(14) . . ?
C4 C5 C6 124.32(14) . . ?
C13 C8 C9 116.88(15) . . ?
C13 C8 C7 118.77(15) . . ?
C9 C8 C7 124.35(16) . . ?
N3 C16 C17 180.0 . . ?
N2 C11 H11 115.5(14) . . ?
N2 C11 C10 122.34(15) . . ?
C10 C11 H11 122.2(14) . . ?
C8 C9 H9 120.3(14) . . ?
C10 C9 C8 119.45(16) . . ?
C10 C9 H9 120.3(14) . . ?
C5 C4 H4 119.3(16) . . ?
C3 C4 C5 119.44(15) . . ?
C3 C4 H4 121.2(16) . . ?
C5 C6 H6 119.2(14) . . ?
C7 C6 C5 121.21(14) . . ?
C7 C6 H6 119.6(14) . . ?
C8 C7 H7 117.5(13) . . ?
C6 C7 C8 121.25(16) . . ?
C6 C7 H7 121.2(13) . . ?
C11 C10 H10 120.3(15) . . ?
C9 C10 C11 119.87(16) . . ?
C9 C10 H10 119.7(15) . . ?
N1 C2 H2 116.0(14) . . ?
N1 C2 C3 121.93(17) . . ?
C3 C2 H2 122.0(14) . . ?
C4 C3 C2 119.99(16) . . ?
C4 C3 H3 122.8(16) . . ?
C2 C3 H3 117.2(16) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17A 109.47(4) . 2_656 ?
C16 C17 H17B 109.470(2) . 2_656 ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.471(2) . 2_656 ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17A 141.1 . 2_656 ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 2_656 2_656 ?
H17A C17 H17B 56.2 . 2_656 ?
H17A C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 2_656 2_656 ?
H17A C17 H17C 56.3 . 2_656 ?
H17B C17 H17A 56.3 . 2_656 ?
H17B C17 H17B 141.1 . 2_656 ?
H17B C17 H17C 109.5 2_656 2_656 ?
H17B C17 H17C 56.2 . 2_656 ?
H17B C17 H17C 109.5 . . ?
H17C C17 H17A 56.3 . 2_656 ?
H17C C17 H17B 56.3 . 2_656 ?
H17C C17 H17C 141.1 . 2_656 ?

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
Cu1 N2 C13 C14 5.46(15) . . . . ?
Cu1 N2 C13 C8 -175.06(12) . . . . ?
Cu1 N2 C11 C10 174.45(14) . . . . ?
Cu1 N1 C14 C13 -3.47(16) . . . . ?
Cu1 N1 C14 C5 177.52(11) . . . . ?
Cu1 N1 C2 C3 -178.16(14) . . . . ?
N2 C13 C14 N1 -1.59(19) . . . . ?
N2 C13 C14 C5 177.44(13) . . . . ?
N2 C13 C8 C9 -0.3(2) . . . . ?
N2 C13 C8 C7 -179.76(14) . . . . ?
N2 C11 C10 C9 -0.7(3) . . . . ?
N1 C14 C5 C4 1.3(2) . . . . ?
N1 C14 C5 C6 -178.37(14) . . . . ?
N1 C2 C3 C4 0.3(3) . . . . ?
C13 N2 C11 C10 -0.2(3) . . . . ?
C13 C14 C5 C4 -177.72(14) . . . . ?
C13 C14 C5 C6 2.7(2) . . . . ?
C13 C8 C9 C10 -0.6(3) . . . . ?
C13 C8 C7 C6 2.1(3) . . . . ?
C14 N1 C2 C3 0.6(3) . . . . ?
C14 C13 C8 C9 179.20(15) . . . . ?
C14 C13 C8 C7 -0.3(2) . . . . ?
C14 C5 C4 C3 -0.3(3) . . . . ?
C14 C5 C6 C7 -0.9(2) . . . . ?
C5 C4 C3 C2 -0.4(3) . . . . ?
C5 C6 C7 C8 -1.5(3) . . . . ?
C8 C13 C14 N1 178.91(13) . . . . ?
C8 C13 C14 C5 -2.1(2) . . . . ?
C8 C9 C10 C11 1.0(3) . . . . ?
C11 N2 C13 C14 -178.84(13) . . . . ?
C11 N2 C13 C8 0.6(2) . . . . ?
C9 C8 C7 C6 -177.38(18) . . . . ?
C4 C5 C6 C7 179.50(17) . . . . ?
C6 C5 C4 C3 179.26(18) . . . . ?
C7 C8 C9 C10 178.89(18) . . . . ?
C2 N1 C14 C13 177.62(14) . . . . ?
C2 N1 C14 C5 -1.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_ago009
_database_code_depnum_ccdc_archive 'CCDC 2051528'
loop_
_audit_author_name
_audit_author_address
'Allen G. Oliver'
;Department of Chemistry and Biochemistry, University of Notre Dame
United States of America
;
_audit_update_record             
;
2020-12-21 deposited with the CCDC.	2021-05-06 downloaded from the CCDC.
;
_vrf_PLAT331_ago009              
;
RESPONSE: This bond distance is found in the disordered
toluene of crystallization. Attempts to model the phenyl
ring as a rigid body met with failure. This is because it is
located across an inversion center. The final model has the 
1-2 and 1-3 distances, separately, restrained to be similar.
Although this is a slightly short c-C contact as a result, it 
does not alter the study of the main molecule.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H24 Cu N4, Cl O4, C7 H8'
_chemical_formula_sum            'C35 H32 Cl Cu N4 O4'
_chemical_formula_weight         671.63

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                   16.062(2)
_cell_length_b                   15.334(2)
_cell_length_c                   13.3409(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.724(2)
_cell_angle_gamma                90
_cell_volume                     3146.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    102(2)
_cell_measurement_reflns_used    3445
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      24.97

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    0.825
_shelx_estimated_absorpt_T_min   0.839
_shelx_estimated_absorpt_T_max   0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8394
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_process_details   'SADABS (Krause et al., 2015)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      102(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'combination of ω and φ-scans '
_diffrn_detector_area_resol_mean 8.33
_diffrn_reflns_number            11338
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.875
_diffrn_reflns_theta_max         26.835
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3346
_reflns_number_gt                2555
_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 APEX-II v2009-1'
_computing_cell_refinement       'Bruker SAINT v7.53A'
_computing_data_reduction        'Bruker SAINT v7.53A'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2020)'
_computing_publication_material  'CIFTAB (Sheldrick, 2008)'
_refine_special_details          
;
The asymmetric unit was found to contain a toluene of crystallization. It
is located across the inversion center at [0.25, 0.25 0.50]. The toluene 
was modeled as a half occupancy molecule about the inversion center.

The perchlorate anion is also disordered by an ~180 deg rotation about one
Cl---O bond. The resulting three disordered oxygen atoms were modeled at 50%
occupancy and refined with anisotropic displacement parameters.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0762P)²+3.8888P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3346
_refine_ls_number_parameters     253
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1437
_refine_ls_wR_factor_gt          0.1300
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_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 0.500000 0.65567(3) 0.750000 0.0503(2) Uani 1 2 d S T P . .
N1 N 0.53138(15) 0.71404(14) 0.89172(17) 0.0460(5) Uani 1 1 d . . . . .
N2 N 0.61847(18) 0.59813(15) 0.8089(2) 0.0593(7) Uani 1 1 d . . . . .
C1 C 0.4027(2) 0.8039(2) 0.8575(2) 0.0535(7) Uani 1 1 d . . . . .
H1A H 0.377173 0.847690 0.893266 0.080 Uiso 1 1 calc R U . . .
H1B H 0.362943 0.754307 0.837353 0.080 Uiso 1 1 calc R U . . .
H1C H 0.412671 0.829738 0.794711 0.080 Uiso 1 1 calc R U . . .
C2 C 0.4864(2) 0.77369(18) 0.9285(2) 0.0489(7) Uani 1 1 d . . . . .
C3 C 0.5184(2) 0.8068(2) 1.0305(2) 0.0593(8) Uani 1 1 d . . . . .
H3 H 0.486251 0.849556 1.055203 0.071 Uiso 1 1 calc R U . . .
C4 C 0.5956(2) 0.7776(2) 1.0939(2) 0.0643(9) Uani 1 1 d . . . . .
H4 H 0.616175 0.798941 1.163526 0.077 Uiso 1 1 calc R U . . .
C5 C 0.6448(2) 0.7169(2) 1.0581(2) 0.0618(9) Uani 1 1 d . . . . .
C6 C 0.6090(2) 0.68610(19) 0.9540(2) 0.0522(7) Uani 1 1 d . . . . .
C7 C 0.7284(2) 0.6861(3) 1.1150(3) 0.0776(12) Uani 1 1 d . . . . .
H7 H 0.752327 0.704861 1.185297 0.093 Uiso 1 1 calc R U . . .
C8 C 0.7749(2) 0.6317(3) 1.0738(4) 0.0815(13) Uani 1 1 d . . . . .
H8 H 0.831237 0.614134 1.114456 0.098 Uiso 1 1 calc R U . . .
C9 C 0.7403(2) 0.5992(2) 0.9677(4) 0.0755(11) Uani 1 1 d . . . . .
C10 C 0.6566(2) 0.62551(19) 0.9096(3) 0.0600(8) Uani 1 1 d . . . . .
C11 C 0.7851(3) 0.5453(2) 0.9149(5) 0.0958(16) Uani 1 1 d . . . . .
H11 H 0.842707 0.526979 0.949718 0.115 Uiso 1 1 calc R U . . .
C12 C 0.7469(3) 0.5191(2) 0.8147(5) 0.0999(15) Uani 1 1 d . . . . .
H12 H 0.777945 0.482776 0.780261 0.120 Uiso 1 1 calc R U . . .
C13 C 0.6619(3) 0.5454(2) 0.7618(4) 0.0811(12) Uani 1 1 d . . . . .
C14 C 0.6102(4) 0.5150(2) 0.6489(4) 0.1072(17) Uani 1 1 d . . . . .
H14A H 0.556407 0.485917 0.651197 0.161 Uiso 1 1 calc R U . . .
H14B H 0.645831 0.474241 0.622363 0.161 Uiso 1 1 calc R U . . .
H14C H 0.595905 0.565773 0.602509 0.161 Uiso 1 1 calc R U . . .
Cl1 Cl 0.500000 1.02581(5) 0.750000 0.0427(2) Uani 1 2 d S T P . .
O1 O 0.500000 1.1173(2) 0.750000 0.1123(18) Uani 1 2 d S T P . .
O2 O 0.4947(3) 0.9937(3) 0.6380(3) 0.0660(12) Uani 0.5 1 d . . P . .
O3 O 0.4138(3) 1.0194(3) 0.7556(4) 0.0717(13) Uani 0.5 1 d . . P . .
O4 O 0.5591(4) 0.9806(5) 0.8183(4) 0.103(2) Uani 0.5 1 d . . P . .
C20 C 0.3262(9) 0.3019(9) 0.5678(14) 0.067(3) Uani 0.5 1 d D U P A -1
C21 C 0.3143(13) 0.2185(10) 0.5840(11) 0.066(3) Uani 0.5 1 d D U P A -1
H21 H 0.352171 0.190420 0.643264 0.079 Uiso 0.5 1 calc R U P A -1
C22 C 0.2501(13) 0.1722(11) 0.5190(18) 0.099(6) Uani 0.5 1 d D U P A -1
H22 H 0.244948 0.111308 0.528693 0.119 Uiso 0.5 1 calc R U P A -1
C23 C 0.1926(11) 0.2148(14) 0.4388(19) 0.109(7) Uani 0.5 1 d D U P A -1
H23 H 0.145409 0.184216 0.392851 0.131 Uiso 0.5 1 calc R U P A -1
C24 C 0.2033(12) 0.3005(14) 0.4254(14) 0.097(7) Uani 0.5 1 d D U P A -1
H24 H 0.161653 0.330988 0.371750 0.117 Uiso 0.5 1 calc R U P A -1
C25 C 0.2719(10) 0.3437(10) 0.4863(16) 0.093(5) Uani 0.5 1 d D U P A -1
H25 H 0.281870 0.402912 0.472150 0.112 Uiso 0.5 1 calc R U P A -1
C26 C 0.3947(7) 0.3445(9) 0.6343(12) 0.162(7) Uani 0.5 1 d . U P A -1
H26A H 0.419677 0.385438 0.594405 0.243 Uiso 0.5 1 calc R U P A -1
H26B H 0.438998 0.302036 0.669680 0.243 Uiso 0.5 1 calc R U P A -1
H26C H 0.374598 0.376625 0.686422 0.243 Uiso 0.5 1 calc R U 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 N1 2.020(2) . ?
Cu1 N1 2.020(2) 2_656 ?
Cu1 N2 2.039(3) 2_656 ?
Cu1 N2 2.039(3) . ?
N1 C2 1.343(4) . ?
N1 C6 1.354(4) . ?
N2 C13 1.337(5) . ?
N2 C10 1.373(4) . ?
C1 C2 1.478(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.404(4) . ?
C3 C4 1.359(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(5) . ?
C4 H4 0.9500 . ?
C5 C7 1.420(5) . ?
C5 C6 1.422(4) . ?
C6 C10 1.434(5) . ?
C7 C8 1.339(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.451(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.404(5) . ?
C9 C11 1.411(7) . ?
C11 C12 1.362(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.403(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.567(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
Cl1 O4 1.309(5) . ?
Cl1 O4 1.309(5) 2_656 ?
Cl1 O1 1.403(4) . ?
Cl1 O3 1.411(4) 2_656 ?
Cl1 O3 1.411(4) . ?
Cl1 O2 1.552(4) . ?
Cl1 O2 1.552(4) 2_656 ?
O2 O4 1.190(7) 2_656 ?
O2 O3 1.769(7) 2_656 ?
O3 O4 1.327(8) 2_656 ?
C20 C21 1.321(11) . ?
C20 C25 1.345(10) . ?
C20 C26 1.364(18) . ?
C21 C22 1.343(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.362(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.345(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.340(11) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 N1 127.40(12) . 2_656 ?
N1 Cu1 N2 120.41(10) . 2_656 ?
N1 Cu1 N2 82.96(11) 2_656 2_656 ?
N1 Cu1 N2 82.96(11) . . ?
N1 Cu1 N2 120.41(10) 2_656 . ?
N2 Cu1 N2 128.71(14) 2_656 . ?
C2 N1 C6 119.2(3) . . ?
C2 N1 Cu1 128.9(2) . . ?
C6 N1 Cu1 111.8(2) . . ?
C13 N2 C10 120.0(3) . . ?
C13 N2 Cu1 129.5(3) . . ?
C10 N2 Cu1 110.4(2) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 121.0(3) . . ?
N1 C2 C1 117.7(2) . . ?
C3 C2 C1 121.3(3) . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C3 C4 C5 120.9(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C7 125.6(4) . . ?
C4 C5 C6 116.6(3) . . ?
C7 C5 C6 117.7(4) . . ?
N1 C6 C5 122.4(3) . . ?
N1 C6 C10 117.2(3) . . ?
C5 C6 C10 120.3(3) . . ?
C8 C7 C5 122.8(4) . . ?
C8 C7 H7 118.6 . . ?
C5 C7 H7 118.6 . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C11 116.0(4) . . ?
C10 C9 C8 118.5(4) . . ?
C11 C9 C8 125.5(4) . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 C6 117.5(3) . . ?
C9 C10 C6 119.8(4) . . ?
C12 C11 C9 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C9 C11 H11 119.6 . . ?
C11 C12 C13 120.5(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N2 C13 C12 120.1(4) . . ?
N2 C13 C14 115.3(4) . . ?
C12 C13 C14 124.6(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O4 Cl1 O4 116.1(7) . 2_656 ?
O4 Cl1 O1 122.0(3) . . ?
O4 Cl1 O1 122.0(3) 2_656 . ?
O4 Cl1 O3 58.3(4) . 2_656 ?
O4 Cl1 O3 116.9(4) 2_656 2_656 ?
O1 Cl1 O3 94.0(2) . 2_656 ?
O4 Cl1 O3 116.9(4) . . ?
O4 Cl1 O3 58.3(4) 2_656 . ?
O1 Cl1 O3 94.0(2) . . ?
O3 Cl1 O3 172.1(4) 2_656 . ?
O4 Cl1 O2 109.3(3) . . ?
O4 Cl1 O2 48.2(3) 2_656 . ?
O1 Cl1 O2 108.51(19) . . ?
O3 Cl1 O2 73.1(3) 2_656 . ?
O3 Cl1 O2 104.2(3) . . ?
O4 Cl1 O2 48.2(3) . 2_656 ?
O4 Cl1 O2 109.3(3) 2_656 2_656 ?
O1 Cl1 O2 108.50(19) . 2_656 ?
O3 Cl1 O2 104.2(3) 2_656 2_656 ?
O3 Cl1 O2 73.1(3) . 2_656 ?
O2 Cl1 O2 143.0(4) . 2_656 ?
O4 O2 Cl1 55.1(3) 2_656 . ?
O4 O2 O3 101.3(4) 2_656 2_656 ?
Cl1 O2 O3 49.75(19) . 2_656 ?
O4 O3 Cl1 57.0(3) 2_656 . ?
O4 O3 O2 97.0(4) 2_656 2_656 ?
Cl1 O3 O2 57.1(2) . 2_656 ?
O2 O4 Cl1 76.6(4) 2_656 . ?
O2 O4 O3 136.7(5) 2_656 2_656 ?
Cl1 O4 O3 64.7(3) . 2_656 ?
C21 C20 C25 120.2(8) . . ?
C21 C20 C26 119.0(12) . . ?
C25 C20 C26 120.8(13) . . ?
C20 C21 C22 121.7(7) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 H21 119.1 . . ?
C21 C22 C23 118.4(8) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 119.3(8) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 121.1(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C20 118.9(8) . . ?
C24 C25 H25 120.5 . . ?
C20 C25 H25 120.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
C6 N1 C2 C3 -0.4(4) . . . . ?
Cu1 N1 C2 C3 179.48(19) . . . . ?
C6 N1 C2 C1 178.8(2) . . . . ?
Cu1 N1 C2 C1 -1.3(4) . . . . ?
N1 C2 C3 C4 -0.8(4) . . . . ?
C1 C2 C3 C4 180.0(3) . . . . ?
C2 C3 C4 C5 1.8(5) . . . . ?
C3 C4 C5 C7 175.9(3) . . . . ?
C3 C4 C5 C6 -1.6(4) . . . . ?
C2 N1 C6 C5 0.7(4) . . . . ?
Cu1 N1 C6 C5 -179.23(19) . . . . ?
C2 N1 C6 C10 -177.1(2) . . . . ?
Cu1 N1 C6 C10 2.9(3) . . . . ?
C4 C5 C6 N1 0.3(4) . . . . ?
C7 C5 C6 N1 -177.3(3) . . . . ?
C4 C5 C6 C10 178.0(3) . . . . ?
C7 C5 C6 C10 0.4(4) . . . . ?
C4 C5 C7 C8 -175.6(3) . . . . ?
C6 C5 C7 C8 1.7(5) . . . . ?
C5 C7 C8 C9 -1.7(5) . . . . ?
C7 C8 C9 C10 -0.5(5) . . . . ?
C7 C8 C9 C11 176.7(3) . . . . ?
C13 N2 C10 C9 -1.1(4) . . . . ?
Cu1 N2 C10 C9 -177.1(2) . . . . ?
C13 N2 C10 C6 176.4(3) . . . . ?
Cu1 N2 C10 C6 0.3(3) . . . . ?
C11 C9 C10 N2 2.5(4) . . . . ?
C8 C9 C10 N2 -180.0(3) . . . . ?
C11 C9 C10 C6 -174.9(3) . . . . ?
C8 C9 C10 C6 2.6(4) . . . . ?
N1 C6 C10 N2 -2.2(4) . . . . ?
C5 C6 C10 N2 179.9(2) . . . . ?
N1 C6 C10 C9 175.3(2) . . . . ?
C5 C6 C10 C9 -2.6(4) . . . . ?
C10 C9 C11 C12 -2.0(5) . . . . ?
C8 C9 C11 C12 -179.3(3) . . . . ?
C9 C11 C12 C13 0.0(6) . . . . ?
C10 N2 C13 C12 -1.0(5) . . . . ?
Cu1 N2 C13 C12 174.2(3) . . . . ?
C10 N2 C13 C14 177.2(3) . . . . ?
Cu1 N2 C13 C14 -7.6(4) . . . . ?
C11 C12 C13 N2 1.5(6) . . . . ?
C11 C12 C13 C14 -176.5(4) . . . . ?
O4 Cl1 O2 O4 108.2(8) . . . 2_656 ?
O1 Cl1 O2 O4 -116.7(5) . . . 2_656 ?
O3 Cl1 O2 O4 154.7(6) 2_656 . . 2_656 ?
O3 Cl1 O2 O4 -17.5(6) . . . 2_656 ?
O2 Cl1 O2 O4 63.3(5) 2_656 . . 2_656 ?
O4 Cl1 O2 O3 -46.5(4) . . . 2_656 ?
O4 Cl1 O2 O3 -154.7(6) 2_656 . . 2_656 ?
O1 Cl1 O2 O3 88.6(2) . . . 2_656 ?
O3 Cl1 O2 O3 -172.2(4) . . . 2_656 ?
O2 Cl1 O2 O3 -91.4(2) 2_656 . . 2_656 ?
O4 Cl1 O3 O4 -105.4(7) . . . 2_656 ?
O1 Cl1 O3 O4 125.5(4) . . . 2_656 ?
O2 Cl1 O3 O4 15.3(5) . . . 2_656 ?
O2 Cl1 O3 O4 -126.3(5) 2_656 . . 2_656 ?
O4 Cl1 O3 O2 20.9(4) . . . 2_656 ?
O4 Cl1 O3 O2 126.3(5) 2_656 . . 2_656 ?
O1 Cl1 O3 O2 -108.1(2) . . . 2_656 ?
O2 Cl1 O3 O2 141.6(4) . . . 2_656 ?
O4 Cl1 O4 O2 -93.2(5) 2_656 . . 2_656 ?
O1 Cl1 O4 O2 86.8(5) . . . 2_656 ?
O3 Cl1 O4 O2 160.0(6) 2_656 . . 2_656 ?
O3 Cl1 O4 O2 -27.3(6) . . . 2_656 ?
O2 Cl1 O4 O2 -145.3(4) . . . 2_656 ?
O4 Cl1 O4 O3 106.8(4) 2_656 . . 2_656 ?
O1 Cl1 O4 O3 -73.2(4) . . . 2_656 ?
O3 Cl1 O4 O3 172.8(4) . . . 2_656 ?
O2 Cl1 O4 O3 54.7(4) . . . 2_656 ?
O2 Cl1 O4 O3 -160.0(6) 2_656 . . 2_656 ?
C25 C20 C21 C22 2(3) . . . . ?
C26 C20 C21 C22 -177.4(17) . . . . ?
C20 C21 C22 C23 -5(3) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 3(4) . . . . ?
C23 C24 C25 C20 -6(3) . . . . ?
C21 C20 C25 C24 3(3) . . . . ?
C26 C20 C25 C24 -177(2) . . . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.404
_refine_diff_density_rms         0.059



