# Supplementary Information (SI) 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_Me-TPEN-Cu(ClO4)2-220708
_database_code_depnum_ccdc_archive 'CCDC 2375985'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C23 H28 Cl2 Cu N6 O8'
_chemical_formula_moiety         'C23 H28 Cl2 Cu N6 O8'
_chemical_formula_weight         650.96
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   8.300(4)
_cell_length_b                   11.361(5)
_cell_length_c                   15.321(6)
_cell_angle_alpha                93.883(6)
_cell_angle_beta                 96.666(5)
_cell_angle_gamma                105.289(5)
_cell_volume                     1376.8(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3647
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.570
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             670.00
_exptl_absorpt_coefficient_mu    1.045
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.761
_exptl_absorpt_correction_T_max  0.939

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            10754
_diffrn_reflns_av_R_equivalents  0.0219
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         3.062
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6013
_reflns_number_gt                5152
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1366
_refine_ls_wR_factor_gt          0.1275
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6013
_refine_ls_number_parameters     390
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0763P)²+0.6875P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.99
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.50220(4) 0.30754(3) 0.23957(2) 0.02663(12) Uani 1 1 d . . . . .
Cl1 Cl 0.33797(14) 0.71791(7) 0.13623(6) 0.0556(3) Uani 1 1 d . . . . .
Cl2 Cl 0.91443(9) 0.24351(7) 0.45561(5) 0.03804(18) Uani 1 1 d . . . . .
O1 O 0.4695(5) 0.7208(4) 0.2019(2) 0.1002(14) Uani 1 1 d . . . . .
O2 O 0.3400(6) 0.8309(3) 0.1081(3) 0.1138(16) Uani 1 1 d . . . . .
O3 O 0.3409(7) 0.6374(3) 0.0617(2) 0.133(2) Uani 1 1 d . . . . .
O4 O 0.1905(6) 0.6640(5) 0.1687(3) 0.1319(17) Uani 1 1 d . . . . .
O5 O 0.7487(3) 0.2557(2) 0.43654(15) 0.0470(6) Uani 1 1 d . . . . .
O6 O 1.0317(4) 0.3199(4) 0.4136(3) 0.0556(9) Uani 0.75 1 d . . P . .
O7 O 0.9570(5) 0.2583(4) 0.5493(2) 0.0625(10) Uani 0.75 1 d . . P . .
O8 O 0.8993(5) 0.1145(3) 0.4253(3) 0.0622(9) Uani 0.75 1 d . . P . .
O9 O 1.0081(13) 0.3872(9) 0.4888(9) 0.065(3) Uani 0.25 1 d . . P . .
O10 O 0.9831(12) 0.1818(11) 0.5127(8) 0.057(3) Uani 0.25 1 d . . P . .
O11 O 0.9809(13) 0.2435(14) 0.3701(7) 0.061(3) Uani 0.25 1 d . . P . .
N1 N 0.5811(3) 0.1819(2) 0.16855(15) 0.0313(5) Uani 1 1 d . . . . .
N2 N 0.7228(3) 0.4337(2) 0.22427(15) 0.0293(5) Uani 1 1 d . . . . .
N3 N 0.3331(3) 0.29188(19) 0.12311(15) 0.0298(5) Uani 1 1 d . . . . .
N4 N 0.4232(3) 0.16485(19) 0.31107(14) 0.0265(4) Uani 1 1 d . . . . .
N5 N 0.4760(3) 0.44627(19) 0.31619(15) 0.0271(5) Uani 1 1 d . . . . .
N6 N 0.0215(4) 0.0613(3) 0.1894(2) 0.0565(8) Uani 1 1 d . . . . .
C1 C 0.7356(4) 0.2525(3) 0.1331(2) 0.0376(7) Uani 1 1 d . . . . .
H1A H 0.701941 0.284550 0.077365 0.045 Uiso 1 1 calc R U . . .
H1B H 0.806660 0.197530 0.120238 0.045 Uiso 1 1 calc R U . . .
C2 C 0.8354(4) 0.3583(3) 0.2007(2) 0.0361(6) Uani 1 1 d . . . . .
H2A H 0.879867 0.326172 0.254082 0.043 Uiso 1 1 calc R U . . .
H2B H 0.932099 0.409086 0.175696 0.043 Uiso 1 1 calc R U . . .
C3 C 0.4434(4) 0.1167(3) 0.09830(19) 0.0383(7) Uani 1 1 d . . . . .
H3A H 0.376593 0.041362 0.119919 0.046 Uiso 1 1 calc R U . . .
H3B H 0.492714 0.091465 0.046744 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3273(4) 0.1929(3) 0.06902(18) 0.0324(6) Uani 1 1 d . . . . .
C5 C 0.2131(4) 0.1568(3) -0.0072(2) 0.0429(7) Uani 1 1 d . . . . .
H5 H 0.211491 0.086294 -0.044738 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1013(4) 0.2249(3) -0.0278(2) 0.0456(8) Uani 1 1 d . . . . .
H6 H 0.019020 0.200040 -0.078915 0.055 Uiso 1 1 calc R U . . .
C7 C 0.1095(4) 0.3297(3) 0.0264(2) 0.0401(7) Uani 1 1 d . . . . .
H7 H 0.036157 0.379310 0.012350 0.048 Uiso 1 1 calc R U . . .
C8 C 0.2273(3) 0.3596(3) 0.10108(19) 0.0327(6) Uani 1 1 d . . . . .
H8 H 0.233974 0.431256 0.138644 0.039 Uiso 1 1 calc R U . . .
C9 C 0.6203(4) 0.0952(2) 0.23059(19) 0.0320(6) Uani 1 1 d . . . . .
H9A H 0.735613 0.129532 0.262897 0.038 Uiso 1 1 calc R U . . .
H9B H 0.615763 0.016430 0.197167 0.038 Uiso 1 1 calc R U . . .
C10 C 0.4951(3) 0.0738(2) 0.29487(18) 0.0268(5) Uani 1 1 d . . . . .
C11 C 0.4624(4) -0.0307(3) 0.3385(2) 0.0376(6) Uani 1 1 d . . . . .
H11 H 0.511863 -0.094954 0.324989 0.045 Uiso 1 1 calc R U . . .
C12 C 0.3556(4) -0.0396(3) 0.4028(2) 0.0429(7) Uani 1 1 d . . . . .
H12 H 0.333168 -0.109485 0.434847 0.051 Uiso 1 1 calc R U . . .
C13 C 0.2828(4) 0.0535(3) 0.4194(2) 0.0375(6) Uani 1 1 d . . . . .
H13 H 0.209391 0.048616 0.462979 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3172(3) 0.1537(2) 0.37233(18) 0.0312(6) Uani 1 1 d . . . . .
H14 H 0.264766 0.217116 0.383250 0.037 Uiso 1 1 calc R U . . .
C15 C 0.7757(3) 0.5052(2) 0.31189(19) 0.0312(6) Uani 1 1 d . . . . .
H15A H 0.861116 0.583157 0.307322 0.037 Uiso 1 1 calc R U . . .
H15B H 0.826590 0.458140 0.353817 0.037 Uiso 1 1 calc R U . . .
C16 C 0.6230(3) 0.5315(2) 0.34470(18) 0.0278(5) Uani 1 1 d . . . . .
C17 C 0.6291(4) 0.6339(3) 0.40100(19) 0.0329(6) Uani 1 1 d . . . . .
H17 H 0.733024 0.694243 0.420200 0.039 Uiso 1 1 calc R U . . .
C18 C 0.4805(4) 0.6467(3) 0.4289(2) 0.0381(7) Uani 1 1 d . . . . .
H18 H 0.482730 0.714896 0.468876 0.046 Uiso 1 1 calc R U . . .
C19 C 0.3307(4) 0.5605(3) 0.3985(2) 0.0361(6) Uani 1 1 d . . . . .
H19 H 0.227866 0.568897 0.415982 0.043 Uiso 1 1 calc R U . . .
C20 C 0.3332(3) 0.4613(2) 0.34169(19) 0.0318(6) Uani 1 1 d . . . . .
H20 H 0.229821 0.401618 0.320007 0.038 Uiso 1 1 calc R U . . .
C21 C 0.7011(4) 0.5158(3) 0.1552(2) 0.0363(6) Uani 1 1 d . . . . .
H21A H 0.660278 0.466920 0.097839 0.044 Uiso 1 1 calc R U . . .
H21B H 0.809679 0.575125 0.152249 0.044 Uiso 1 1 calc R U . . .
H21C H 0.619176 0.559723 0.169737 0.044 Uiso 1 1 calc R U . . .
C22 C -0.0181(4) -0.0184(3) 0.2273(2) 0.0472(8) Uani 1 1 d . . . . .
C23 C -0.0754(6) -0.1224(4) 0.2745(3) 0.0714(12) Uani 1 1 d . . . . .
H23A H -0.003888 -0.177828 0.268322 0.086 Uiso 1 1 calc R U . . .
H23B H -0.192364 -0.165641 0.250439 0.086 Uiso 1 1 calc R U . . .
H23C H -0.069278 -0.094940 0.337144 0.086 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N5 1.975(2) . ?
Cu1 N1 2.025(2) . ?
Cu1 N4 2.026(2) . ?
Cu1 N2 2.055(2) . ?
Cu1 N3 2.105(2) . ?
Cl1 O2 1.378(3) . ?
Cl1 O4 1.381(5) . ?
Cl1 O1 1.388(3) . ?
Cl1 O3 1.420(3) . ?
Cl2 O10 1.326(8) . ?
Cl2 O6 1.375(3) . ?
Cl2 O5 1.418(2) . ?
Cl2 O7 1.425(3) . ?
Cl2 O8 1.476(3) . ?
Cl2 O11 1.480(10) . ?
Cl2 O9 1.630(10) . ?
O6 O11 1.019(12) . ?
O6 O9 1.402(12) . ?
O7 O10 1.085(13) . ?
O7 O9 1.769(13) . ?
O8 O10 1.492(14) . ?
O8 O11 1.761(14) . ?
N1 C3 1.474(4) . ?
N1 C9 1.484(3) . ?
N1 C1 1.504(4) . ?
N2 C15 1.477(4) . ?
N2 C2 1.482(3) . ?
N2 C21 1.484(4) . ?
N3 C4 1.338(3) . ?
N3 C8 1.341(3) . ?
N4 C10 1.347(3) . ?
N4 C14 1.349(3) . ?
N5 C20 1.338(3) . ?
N5 C16 1.347(3) . ?
N6 C22 1.106(5) . ?
C1 C2 1.520(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.379(4) . ?
C5 C6 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.498(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.382(4) . ?
C11 C12 1.390(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.373(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.509(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.386(4) . ?
C17 C18 1.390(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.372(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.430(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 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
N5 Cu1 N1 168.05(9) . . ?
N5 Cu1 N4 101.81(9) . . ?
N1 Cu1 N4 82.33(9) . . ?
N5 Cu1 N2 82.03(9) . . ?
N1 Cu1 N2 87.50(9) . . ?
N4 Cu1 N2 138.80(9) . . ?
N5 Cu1 N3 106.00(9) . . ?
N1 Cu1 N3 82.57(9) . . ?
N4 Cu1 N3 110.84(9) . . ?
N2 Cu1 N3 107.20(9) . . ?
O2 Cl1 O4 112.4(3) . . ?
O2 Cl1 O1 114.0(2) . . ?
O4 Cl1 O1 106.6(3) . . ?
O2 Cl1 O3 108.2(2) . . ?
O4 Cl1 O3 105.1(3) . . ?
O1 Cl1 O3 110.2(3) . . ?
O10 Cl2 O6 112.7(5) . . ?
O10 Cl2 O5 132.7(5) . . ?
O6 Cl2 O5 114.18(19) . . ?
O10 Cl2 O7 46.3(6) . . ?
O6 Cl2 O7 113.2(2) . . ?
O5 Cl2 O7 107.4(2) . . ?
O10 Cl2 O8 64.1(6) . . ?
O6 Cl2 O8 109.7(2) . . ?
O5 Cl2 O8 104.56(19) . . ?
O7 Cl2 O8 107.3(3) . . ?
O10 Cl2 O11 112.8(7) . . ?
O6 Cl2 O11 41.7(5) . . ?
O5 Cl2 O11 105.9(4) . . ?
O7 Cl2 O11 145.3(4) . . ?
O8 Cl2 O11 73.1(6) . . ?
O10 Cl2 O9 104.6(7) . . ?
O6 Cl2 O9 54.8(5) . . ?
O5 Cl2 O9 97.3(4) . . ?
O7 Cl2 O9 70.4(5) . . ?
O8 Cl2 O9 157.5(4) . . ?
O11 Cl2 O9 95.9(7) . . ?
O11 O6 Cl2 74.7(7) . . ?
O11 O6 O9 144.7(8) . . ?
Cl2 O6 O9 71.9(5) . . ?
O10 O7 Cl2 62.0(5) . . ?
O10 O7 O9 108.1(7) . . ?
Cl2 O7 O9 60.2(4) . . ?
Cl2 O8 O10 53.1(4) . . ?
Cl2 O8 O11 53.5(4) . . ?
O10 O8 O11 91.6(6) . . ?
O6 O9 Cl2 53.3(4) . . ?
O6 O9 O7 94.2(6) . . ?
Cl2 O9 O7 49.4(3) . . ?
O7 O10 Cl2 71.7(6) . . ?
O7 O10 O8 129.5(8) . . ?
Cl2 O10 O8 62.8(5) . . ?
O6 O11 Cl2 63.7(6) . . ?
O6 O11 O8 111.2(8) . . ?
Cl2 O11 O8 53.3(4) . . ?
C3 N1 C9 110.2(2) . . ?
C3 N1 C1 112.9(2) . . ?
C9 N1 C1 111.9(2) . . ?
C3 N1 Cu1 108.67(17) . . ?
C9 N1 Cu1 106.74(16) . . ?
C1 N1 Cu1 106.02(16) . . ?
C15 N2 C2 114.3(2) . . ?
C15 N2 C21 110.2(2) . . ?
C2 N2 C21 111.0(2) . . ?
C15 N2 Cu1 103.43(16) . . ?
C2 N2 Cu1 104.30(16) . . ?
C21 N2 Cu1 113.40(18) . . ?
C4 N3 C8 118.7(2) . . ?
C4 N3 Cu1 111.60(18) . . ?
C8 N3 Cu1 129.44(19) . . ?
C10 N4 C14 118.7(2) . . ?
C10 N4 Cu1 112.54(17) . . ?
C14 N4 Cu1 128.67(18) . . ?
C20 N5 C16 119.5(2) . . ?
C20 N5 Cu1 127.36(18) . . ?
C16 N5 Cu1 113.12(17) . . ?
N1 C1 C2 109.6(2) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 108.8(2) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 113.2(2) . . ?
N1 C3 H3A 108.9 . . ?
C4 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C4 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C5 122.0(3) . . ?
N3 C4 C3 116.9(2) . . ?
C5 C4 C3 121.0(2) . . ?
C4 C5 C6 118.8(3) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.6(3) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 118.0(3) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
N3 C8 C7 122.8(3) . . ?
N3 C8 H8 118.6 . . ?
C7 C8 H8 118.6 . . ?
N1 C9 C10 109.6(2) . . ?
N1 C9 H9A 109.7 . . ?
C10 C9 H9A 109.7 . . ?
N1 C9 H9B 109.7 . . ?
C10 C9 H9B 109.7 . . ?
H9A C9 H9B 108.2 . . ?
N4 C10 C11 122.0(2) . . ?
N4 C10 C9 116.2(2) . . ?
C11 C10 C9 121.7(2) . . ?
C10 C11 C12 118.6(3) . . ?
C10 C11 H11 120.7 . . ?
C12 C11 H11 120.7 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12 120.3 . . ?
C11 C12 H12 120.3 . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
N4 C14 C13 122.0(3) . . ?
N4 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
N2 C15 C16 108.7(2) . . ?
N2 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N2 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N5 C16 C17 121.0(2) . . ?
N5 C16 C15 115.0(2) . . ?
C17 C16 C15 124.0(2) . . ?
C16 C17 C18 118.8(3) . . ?
C16 C17 H17 120.6 . . ?
C18 C17 H17 120.6 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 118.4(3) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
N5 C20 C19 122.4(3) . . ?
N5 C20 H20 118.8 . . ?
C19 C20 H20 118.8 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N6 C22 C23 177.9(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 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
O10 Cl2 O6 O11 99.3(10) . . . . ?
O5 Cl2 O6 O11 -87.0(7) . . . . ?
O7 Cl2 O6 O11 149.8(7) . . . . ?
O8 Cl2 O6 O11 30.0(7) . . . . ?
O9 Cl2 O6 O11 -168.5(9) . . . . ?
O10 Cl2 O6 O9 -92.2(9) . . . . ?
O5 Cl2 O6 O9 81.5(5) . . . . ?
O7 Cl2 O6 O9 -41.7(6) . . . . ?
O8 Cl2 O6 O9 -161.5(5) . . . . ?
O11 Cl2 O6 O9 168.5(9) . . . . ?
O6 Cl2 O7 O10 -99.9(7) . . . . ?
O5 Cl2 O7 O10 133.2(6) . . . . ?
O8 Cl2 O7 O10 21.2(7) . . . . ?
O11 Cl2 O7 O10 -64.0(13) . . . . ?
O9 Cl2 O7 O10 -135.2(8) . . . . ?
O10 Cl2 O7 O9 135.2(8) . . . . ?
O6 Cl2 O7 O9 35.2(5) . . . . ?
O5 Cl2 O7 O9 -91.7(4) . . . . ?
O8 Cl2 O7 O9 156.4(4) . . . . ?
O11 Cl2 O7 O9 71.1(12) . . . . ?
O6 Cl2 O8 O10 106.4(5) . . . . ?
O5 Cl2 O8 O10 -130.7(5) . . . . ?
O7 Cl2 O8 O10 -16.9(5) . . . . ?
O11 Cl2 O8 O10 126.7(7) . . . . ?
O9 Cl2 O8 O10 63.7(14) . . . . ?
O10 Cl2 O8 O11 -126.7(7) . . . . ?
O6 Cl2 O8 O11 -20.3(4) . . . . ?
O5 Cl2 O8 O11 102.5(4) . . . . ?
O7 Cl2 O8 O11 -143.6(4) . . . . ?
O9 Cl2 O8 O11 -63.0(14) . . . . ?
O11 O6 O9 Cl2 19.4(16) . . . . ?
O11 O6 O9 O7 49.0(17) . . . . ?
Cl2 O6 O9 O7 29.6(3) . . . . ?
O10 Cl2 O9 O6 107.8(6) . . . . ?
O5 Cl2 O9 O6 -114.5(3) . . . . ?
O7 Cl2 O9 O6 139.6(5) . . . . ?
O8 Cl2 O9 O6 51.4(14) . . . . ?
O11 Cl2 O9 O6 -7.6(6) . . . . ?
O10 Cl2 O9 O7 -31.8(6) . . . . ?
O6 Cl2 O9 O7 -139.6(5) . . . . ?
O5 Cl2 O9 O7 105.9(3) . . . . ?
O8 Cl2 O9 O7 -88.2(13) . . . . ?
O11 Cl2 O9 O7 -147.2(5) . . . . ?
O10 O7 O9 O6 9.5(8) . . . . ?
Cl2 O7 O9 O6 -31.4(4) . . . . ?
O10 O7 O9 Cl2 40.9(6) . . . . ?
O9 O7 O10 Cl2 -40.1(6) . . . . ?
Cl2 O7 O10 O8 -26.3(8) . . . . ?
O9 O7 O10 O8 -66.4(11) . . . . ?
O6 Cl2 O10 O7 100.9(6) . . . . ?
O5 Cl2 O10 O7 -71.3(9) . . . . ?
O8 Cl2 O10 O7 -157.4(7) . . . . ?
O11 Cl2 O10 O7 146.3(7) . . . . ?
O9 Cl2 O10 O7 43.4(7) . . . . ?
O6 Cl2 O10 O8 -101.7(4) . . . . ?
O5 Cl2 O10 O8 86.1(7) . . . . ?
O7 Cl2 O10 O8 157.4(7) . . . . ?
O11 Cl2 O10 O8 -56.3(7) . . . . ?
O9 Cl2 O10 O8 -159.2(5) . . . . ?
Cl2 O8 O10 O7 28.2(8) . . . . ?
O11 O8 O10 O7 68.4(11) . . . . ?
O11 O8 O10 Cl2 40.2(5) . . . . ?
O9 O6 O11 Cl2 -19.1(15) . . . . ?
Cl2 O6 O11 O8 -25.0(5) . . . . ?
O9 O6 O11 O8 -44.1(18) . . . . ?
O10 Cl2 O11 O6 -99.1(9) . . . . ?
O5 Cl2 O11 O6 108.7(5) . . . . ?
O7 Cl2 O11 O6 -54.3(13) . . . . ?
O8 Cl2 O11 O6 -150.5(7) . . . . ?
O9 Cl2 O11 O6 9.4(7) . . . . ?
O10 Cl2 O11 O8 51.5(7) . . . . ?
O6 Cl2 O11 O8 150.5(7) . . . . ?
O5 Cl2 O11 O8 -100.8(3) . . . . ?
O7 Cl2 O11 O8 96.3(9) . . . . ?
O9 Cl2 O11 O8 160.0(4) . . . . ?
Cl2 O8 O11 O6 28.2(6) . . . . ?
O10 O8 O11 O6 -11.7(9) . . . . ?
O10 O8 O11 Cl2 -39.9(5) . . . . ?
C3 N1 C1 C2 154.4(2) . . . . ?
C9 N1 C1 C2 -80.5(3) . . . . ?
Cu1 N1 C1 C2 35.5(3) . . . . ?
C15 N2 C2 C1 155.9(2) . . . . ?
C21 N2 C2 C1 -78.8(3) . . . . ?
Cu1 N2 C2 C1 43.6(2) . . . . ?
N1 C1 C2 N2 -54.9(3) . . . . ?
C9 N1 C3 C4 144.7(2) . . . . ?
C1 N1 C3 C4 -89.3(3) . . . . ?
Cu1 N1 C3 C4 28.1(3) . . . . ?
C8 N3 C4 C5 -1.8(4) . . . . ?
Cu1 N3 C4 C5 173.3(2) . . . . ?
C8 N3 C4 C3 -177.5(3) . . . . ?
Cu1 N3 C4 C3 -2.4(3) . . . . ?
N1 C3 C4 N3 -17.3(4) . . . . ?
N1 C3 C4 C5 166.9(3) . . . . ?
N3 C4 C5 C6 -0.2(5) . . . . ?
C3 C4 C5 C6 175.3(3) . . . . ?
C4 C5 C6 C7 2.1(5) . . . . ?
C5 C6 C7 C8 -2.0(5) . . . . ?
C4 N3 C8 C7 1.9(4) . . . . ?
Cu1 N3 C8 C7 -172.2(2) . . . . ?
C6 C7 C8 N3 0.0(4) . . . . ?
C3 N1 C9 C10 -80.5(3) . . . . ?
C1 N1 C9 C10 152.9(2) . . . . ?
Cu1 N1 C9 C10 37.3(2) . . . . ?
C14 N4 C10 C11 0.5(4) . . . . ?
Cu1 N4 C10 C11 178.1(2) . . . . ?
C14 N4 C10 C9 -176.1(2) . . . . ?
Cu1 N4 C10 C9 1.5(3) . . . . ?
N1 C9 C10 N4 -26.5(3) . . . . ?
N1 C9 C10 C11 156.9(3) . . . . ?
N4 C10 C11 C12 -1.8(4) . . . . ?
C9 C10 C11 C12 174.6(3) . . . . ?
C10 C11 C12 C13 1.6(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C10 N4 C14 C13 1.0(4) . . . . ?
Cu1 N4 C14 C13 -176.1(2) . . . . ?
C12 C13 C14 N4 -1.2(4) . . . . ?
C2 N2 C15 C16 -155.6(2) . . . . ?
C21 N2 C15 C16 78.6(3) . . . . ?
Cu1 N2 C15 C16 -42.9(2) . . . . ?
C20 N5 C16 C17 0.9(4) . . . . ?
Cu1 N5 C16 C17 -178.4(2) . . . . ?
C20 N5 C16 C15 180.0(2) . . . . ?
Cu1 N5 C16 C15 0.8(3) . . . . ?
N2 C15 C16 N5 29.9(3) . . . . ?
N2 C15 C16 C17 -151.0(3) . . . . ?
N5 C16 C17 C18 0.9(4) . . . . ?
C15 C16 C17 C18 -178.2(3) . . . . ?
C16 C17 C18 C19 -1.9(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C16 N5 C20 C19 -1.6(4) . . . . ?
Cu1 N5 C20 C19 177.5(2) . . . . ?
C18 C19 C20 N5 0.5(5) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_metqen-cu(clo4)2-240522_autored
_database_code_depnum_ccdc_archive 'CCDC 2375986'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-07-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H31 Cu N5, 2(Cl O4), 1.75(C2 H3 N)'
_chemical_formula_sum            'C36.50 H36.25 Cl2 Cu N6.75 O8'
_chemical_formula_weight         831.91
_chemical_absolute_configuration ?
_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      orthorhombic
_space_group_IT_number           18
_space_group_name_H-M_alt        'P 21 21 2'
_space_group_name_Hall           'P 2 2ab'
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'

_cell_length_a                   19.7113(5)
_cell_length_b                   45.9648(14)
_cell_length_c                   8.4267(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7634.8(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    10141
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      28.8820
_cell_measurement_theta_min      2.4070
_shelx_estimated_absorpt_T_max   0.962
_shelx_estimated_absorpt_T_min   0.848
_exptl_absorpt_coefficient_mu    0.772
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.730
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3436
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 18 9 0.0836
-13 57 1 0.0476
6 30 -10 0.0999
13 -57 0 0.0310
-5 10 12 0.0929
-22 -26 -5 0.0017
11 -4 -11 0.1019
23 26 4 0.0456

_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_k_min       -55
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            28038
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_min         2.248
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  62.12   0.38   25.00    --  -19.03  37.00-100.00  274
  2  ω    -17.00  22.14   0.38   25.00    --  -19.03 -99.00 -90.00  103
  3  ω    -24.00   1.08   0.38   25.00    --  -19.03  19.00-180.00   66
  4  ω    -19.00  28.12   0.38   25.00    --  -19.03 -99.00  30.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.730
_reflns_Friedel_fraction_full    0.922
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                10247
_reflns_number_total             13467
_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 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 3689 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.438(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1160
_refine_ls_number_reflns         13467
_refine_ls_number_restraints     703
_refine_ls_R_factor_all          0.0745
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+4.8732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          'solvent mask'
_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 C(H,H,H) groups
2. Restrained distances
 Cl6-O17 = Cl6-O18 = Cl6-O19 = Cl6-O1A
 1.5 with sigma of 0.02
 C1C-C1D
 1.456 with sigma of 0.01
 N14-C1C
 1.14 with sigma of 0.02
 C1D-N14
 2.593 with sigma of 0.02
 Cl4-O13 = Cl4-O14 = Cl4-O15 = Cl4-O16
 1.5 with sigma of 0.02
 C1C-N14
 1.137 with sigma of 0.01
 Cl2-O5 = Cl2-O6 = Cl2-O7 = Cl2-O8
 1.5 with sigma of 0.02
 N13-C1A
 1.14 with sigma of 0.02
 C1A-N13
 1.137 with sigma of 0.01
 C1A-C1B
 1.456 with sigma of 0.01
 C1B-N13
 2.593 with sigma of 0.02
 N14-C1D
 2.59 with sigma of 0.04
 N13-C1B
 2.59 with sigma of 0.04
 C1C-C1D \\sim C71-C1E
 with sigma of 0.02
 N14-C1D \\sim N14A-C1E
 with sigma of 0.04
 Cl4-O13 \\sim Cl4-O14 \\sim Cl4-O15 \\sim Cl4-O16
 with sigma of 0.02
 N14-C1C \\sim N14A-C71
 with sigma of 0.02
 Cl6-O17 \\sim Cl6-O18 \\sim Cl6-O19 \\sim Cl6-O1A
 with sigma of 0.02
 O13-O15 \\sim O14-O16 \\sim O13-O16 \\sim O14-O15 \\sim O13-O14 \\sim O15-O16
 with sigma of 0.04
 O17-O19 \\sim O18-O1A \\sim O17-O1A \\sim O18-O19 \\sim O17-O18 \\sim O19-O1A
 with sigma of 0.04
 Cl4-O13 \\sim Cl4A-O13A
 with sigma of 0.02
 Cl4-O14 \\sim Cl4A-O14A
 with sigma of 0.02
 Cl4-O15 \\sim Cl4A-O15A
 with sigma of 0.02
 Cl4-O16 \\sim Cl4A-O16A
 with sigma of 0.02
 O13-O14 \\sim O13A-O14A
 with sigma of 0.04
 O13-O15 \\sim O13A-O15A
 with sigma of 0.04
 O13-O16 \\sim O13A-O16A
 with sigma of 0.04
 O14-O15 \\sim O14A-O15A
 with sigma of 0.04
 Cl2-O5 \\sim Cl2-O6 \\sim Cl2-O7 \\sim Cl2-O8
 with sigma of 0.02
 O14-O16 \\sim O14A-O16A
 with sigma of 0.04
 O15-O16 \\sim O15A-O16A
 with sigma of 0.04
 O5-O7 \\sim O6-O8 \\sim O5-O8 \\sim O6-O7 \\sim O5-O6 \\sim O7-O8
 with sigma of 0.04
 Cl2-O5 \\sim Cl2A-O5A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2A-O6A
 with sigma of 0.02
 Cl2-O7 \\sim Cl2A-O7A
 with sigma of 0.02
 Cl2-O8 \\sim Cl2A-O8A
 with sigma of 0.02
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
 O5-O7 \\sim O5A-O7A
 with sigma of 0.04
 O5-O8 \\sim O5A-O8A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1E \\sim C71 \\sim N14A \\sim C1D \\sim N14 \\sim C1C: within 2A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 2A
Cl4 \\sim O13 \\sim O14 \\sim O15 \\sim O16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl6 \\sim O17 \\sim O18 \\sim O19 \\sim O1A: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
O13 \\sim Cl4 \\sim O14 \\sim O15 \\sim O16 \\sim O13A \\sim Cl4A \\sim O15A
\\sim O16A \\sim O14A: within 1.7A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 1.7A
N13 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Cl2 \\sim O5 \\sim O6 \\sim O7 \\sim O8: within 2A with sigma of 0.02 and sigma
for terminal atoms of 0.04 within 2A
O7A \\sim Cl2A \\sim O5A \\sim O8A \\sim O6A \\sim Cl2 \\sim O5 \\sim O6 \\sim
O7 \\sim O8: within 2A with sigma of 0.02 and sigma for terminal atoms of 0.04
within 2A
4. Rigid body (RIGU) restrains
 C1D, N14, C1C, C1E, C71, N14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl4, O13, O14, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl6, O17, O18, O19, O1A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, Cl4, O14, O15, O16, O15A, O13A, Cl4A, O16A, O14A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O8, Cl2, O5, O6, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O7, Cl2, O5, O6, O8, O7A, Cl2A, O5A, O8A, O6A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=Sof(N14A)=Sof(C71)=1-FVAR(1)
 Sof(N14)=Sof(C1C)=Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=FVAR(1)
 Sof(O7A)=Sof(Cl2A)=Sof(O5A)=Sof(O8A)=Sof(O6A)=1-FVAR(2)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(2)
 Fixed Sof: Cl6(0.5) O17(0.5) O18(0.5) O19(0.5) O1A(0.5) Cl4(0.25) O13(0.25)
 O14(0.25) O15(0.25) O16(0.25) O13A(0.25) Cl4A(0.25) O15A(0.25) O16A(0.25)
 O14A(0.25) N13(0.5) C1A(0.5) C1B(0.5) H1BA(0.5) H1BB(0.5) H1BC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C36(H36A,H36B), C56(H56A,H56B), C35(H35A,H35B), C34(H34A,
 H34B), C23(H23A,H23B), C3(H3A,H3B), C1(H1A,H1B), C46(H46A,H46B), C2(H2A,H2B)
6.b Me refined with riding coordinates:
 C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,H1EC)
6.c Aromatic/amide H refined with riding coordinates:
 C49(H49), C48(H48), C30(H30), C63(H63), C6(H6), C40(H40), C50(H50), C10(H10),
 C42(H42), C38(H38), C7(H7), C15(H15), C20(H20), C5(H5), C9(H9), C39(H39),
 C62(H62), C41(H41), C51(H51), C8(H8), C43(H43), C16(H16), C25(H25), C53(H53),
 C17(H17), C26(H26), C61(H61), C27(H27), C58(H58), C60(H60), C59(H59), C28(H28),
  C19(H19), C52(H52), C29(H29), C18(H18)
6.d Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C), C68(H68A,H68B,H68C), C70(H70A,H70B,
 H70C), C1B(H1BA,H1BB,H1BC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 -0.00925(4) 0.60316(2) 0.02634(8) 0.02527(19) Uani 1 1 d . . . . .
Cu2 Cu -0.50891(4) 0.60349(2) -0.25347(7) 0.0262(2) Uani 1 1 d . . . . .
Cl1 Cl -0.22669(9) 0.58341(4) -0.10104(18) 0.0348(4) Uani 1 1 d . . . . .
Cl3 Cl 0.27330(9) 0.58515(4) -0.12615(18) 0.0338(4) Uani 1 1 d . . . . .
O12 O 0.3434(2) 0.58624(12) -0.0763(5) 0.0424(13) Uani 1 1 d . . . . .
N10 N -0.5121(3) 0.64355(11) -0.1475(5) 0.0263(12) Uani 1 1 d . . . . .
N7 N -0.4579(3) 0.59552(12) -0.0488(6) 0.0296(14) Uani 1 1 d . . . . .
N5 N -0.0146(3) 0.64290(11) -0.0837(5) 0.0256(12) Uani 1 1 d . . . . .
N3 N -0.0740(3) 0.59911(12) 0.2129(6) 0.0265(13) Uani 1 1 d . . . . .
N1 N 0.0010(3) 0.55986(11) 0.0691(5) 0.0269(12) Uani 1 1 d . . . . .
O10 O 0.2307(3) 0.58498(15) 0.0106(6) 0.0638(18) Uani 1 1 d . . . . .
N2 N 0.0417(3) 0.59478(11) -0.1773(6) 0.0298(13) Uani 1 1 d . . . . .
O4 O -0.2384(3) 0.55833(13) -0.0062(7) 0.0586(16) Uani 1 1 d . . . . .
N4 N 0.0822(3) 0.60551(13) 0.1989(6) 0.0290(13) Uani 1 1 d . . . . .
N6 N -0.5003(3) 0.56016(11) -0.2930(6) 0.0292(12) Uani 1 1 d . . . . .
O3 O -0.1566(3) 0.58426(13) -0.1506(6) 0.0486(15) Uani 1 1 d . . . . .
N8 N -0.5736(3) 0.59962(13) -0.4396(6) 0.0296(13) Uani 1 1 d . . . . .
O9 O 0.2613(3) 0.55980(12) -0.2198(7) 0.0575(16) Uani 1 1 d . . . . .
N9 N -0.4169(3) 0.60492(13) -0.4266(6) 0.0297(13) Uani 1 1 d . . . . .
O2 O -0.2424(3) 0.60872(12) -0.0095(7) 0.0609(17) Uani 1 1 d . . . . .
C55 C -0.3313(4) 0.62112(16) -0.6181(7) 0.0320(17) Uani 1 1 d . . . . .
C49 C -0.3243(3) 0.59242(16) -0.6705(8) 0.0333(18) Uani 1 1 d . . . . .
H49 H -0.292850 0.587985 -0.752441 0.040 Uiso 1 1 calc R U . . .
C64 C -0.5586(4) 0.66608(15) -0.1578(7) 0.0301(16) Uani 1 1 d . . . . .
C47 C -0.4095(3) 0.57825(15) -0.4832(8) 0.0279(16) Uani 1 1 d . . . . .
O11 O 0.2579(3) 0.61047(12) -0.2183(7) 0.0628(17) Uani 1 1 d . . . . .
O1 O -0.2704(3) 0.58298(16) -0.2388(6) 0.069(2) Uani 1 1 d . . . . .
C48 C -0.3621(3) 0.57080(16) -0.6051(7) 0.0303(16) Uani 1 1 d . . . . .
H48 H -0.357211 0.551226 -0.639432 0.036 Uiso 1 1 calc R U . . .
C37 C -0.5976(4) 0.57283(16) -0.4497(8) 0.0298(16) Uani 1 1 d . . . . .
C13 C 0.0458(4) 0.55458(14) 0.2090(7) 0.0299(16) Uani 1 1 d . . . . .
H13A H 0.074921 0.537574 0.185208 0.036 Uiso 1 1 calc R U . . .
H13B H 0.016755 0.549253 0.300322 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0908(3) 0.57925(15) 0.2589(7) 0.0266(16) Uani 1 1 d . . . . .
C31 C -0.0610(4) 0.66536(14) -0.0729(7) 0.0288(16) Uani 1 1 d . . . . .
C30 C -0.1260(4) 0.65998(16) -0.0095(8) 0.0322(17) Uani 1 1 d . . . . .
H30 H -0.137568 0.641142 0.028145 0.039 Uiso 1 1 calc R U . . .
C63 C -0.6244(4) 0.66051(15) -0.2159(7) 0.0324(17) Uani 1 1 d . . . . .
H63 H -0.636338 0.641602 -0.251905 0.039 Uiso 1 1 calc R U . . .
C21 C 0.1216(4) 0.62796(16) 0.2596(8) 0.0309(17) Uani 1 1 d . . . . .
C4 C -0.0987(4) 0.57197(14) 0.2231(8) 0.0271(15) Uani 1 1 d . . . . .
C33 C -0.0041(4) 0.59294(15) -0.3197(7) 0.0351(16) Uani 1 1 d . . . . .
H33A H -0.036554 0.577031 -0.304973 0.053 Uiso 1 1 calc R U . . .
H33B H 0.023209 0.589270 -0.414822 0.053 Uiso 1 1 calc R U . . .
H33C H -0.028685 0.611327 -0.332017 0.053 Uiso 1 1 calc R U . . .
C11 C -0.0938(4) 0.61913(15) 0.3274(7) 0.0295(16) Uani 1 1 d . . . . .
C12 C -0.1426(4) 0.61184(16) 0.4430(7) 0.0332(17) Uani 1 1 d . . . . .
C36 C -0.5712(3) 0.55096(15) -0.3332(8) 0.0338(16) Uani 1 1 d . . . . .
H36A H -0.571254 0.531253 -0.380667 0.041 Uiso 1 1 calc R U . . .
H36B H -0.599867 0.550677 -0.236706 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1678(4) 0.58340(17) 0.4447(8) 0.0372(18) Uani 1 1 d . . . . .
H6 H -0.200556 0.577983 0.521947 0.045 Uiso 1 1 calc R U . . .
C57 C -0.4545(4) 0.64781(15) -0.0657(7) 0.0312(16) Uani 1 1 d . . . . .
C54 C -0.3779(4) 0.62656(15) -0.4935(8) 0.0303(16) Uani 1 1 d . . . . .
C32 C -0.0451(4) 0.69325(16) -0.1355(8) 0.0410(19) Uani 1 1 d . . . . .
C40 C -0.6592(4) 0.63483(18) -0.7814(8) 0.043(2) Uani 1 1 d . . . . .
H40 H -0.692773 0.630748 -0.859244 0.051 Uiso 1 1 calc R U . . .
C50 C -0.2954(4) 0.64472(17) -0.6845(8) 0.0391(18) Uani 1 1 d . . . . .
H50 H -0.264438 0.641103 -0.768601 0.047 Uiso 1 1 calc R U . . .
C10 C -0.0634(4) 0.64684(15) 0.3298(8) 0.0359(18) Uani 1 1 d . . . . .
H10 H -0.029977 0.651702 0.253055 0.043 Uiso 1 1 calc R U . . .
C45 C -0.6406(4) 0.61309(16) -0.6705(8) 0.0344(17) Uani 1 1 d . . . . .
C42 C -0.5788(4) 0.66794(17) -0.6636(8) 0.041(2) Uani 1 1 d . . . . .
H42 H -0.557400 0.686458 -0.663634 0.049 Uiso 1 1 calc R U . . .
C56 C -0.4122(4) 0.62098(15) -0.0396(8) 0.0327(17) Uani 1 1 d . . . . .
H56A H -0.376498 0.619583 -0.121875 0.039 Uiso 1 1 calc R U . . .
H56B H -0.390067 0.621781 0.065754 0.039 Uiso 1 1 calc R U . . .
C38 C -0.6463(4) 0.56470(17) -0.5659(8) 0.0360(18) Uani 1 1 d . . . . .
H38 H -0.663302 0.545375 -0.569561 0.043 Uiso 1 1 calc R U . . .
C35 C -0.4223(4) 0.56709(15) -0.0724(8) 0.0359(18) Uani 1 1 d . . . . .
H35A H -0.405728 0.559415 0.030320 0.043 Uiso 1 1 calc R U . . .
H35B H -0.383087 0.569505 -0.144615 0.043 Uiso 1 1 calc R U . . .
C34 C -0.4744(4) 0.54644(15) -0.1447(8) 0.0372(18) Uani 1 1 d . . . . .
H34A H -0.453019 0.527461 -0.169006 0.045 Uiso 1 1 calc R U . . .
H34B H -0.512111 0.543136 -0.069318 0.045 Uiso 1 1 calc R U . . .
C65 C -0.5422(4) 0.69439(15) -0.1027(8) 0.0359(17) Uani 1 1 d . . . . .
C24 C 0.0426(4) 0.64684(15) -0.1677(8) 0.0337(17) Uani 1 1 d . . . . .
C22 C 0.1682(4) 0.62336(17) 0.3855(7) 0.0341(17) Uani 1 1 d . . . . .
C7 C -0.1615(4) 0.63346(19) 0.5566(8) 0.046(2) Uani 1 1 d . . . . .
H7 H -0.194780 0.629113 0.634667 0.055 Uiso 1 1 calc R U . . .
C23 C 0.0861(4) 0.62064(16) -0.1905(9) 0.0370(18) Uani 1 1 d . . . . .
H23A H 0.108007 0.621194 -0.296135 0.044 Uiso 1 1 calc R U . . .
H23B H 0.121994 0.619991 -0.108368 0.044 Uiso 1 1 calc R U . . .
C15 C 0.1379(4) 0.57252(16) 0.3795(8) 0.0323(17) Uani 1 1 d . . . . .
H15 H 0.143158 0.553048 0.415297 0.039 Uiso 1 1 calc R U . . .
C20 C 0.1149(4) 0.65634(15) 0.1979(9) 0.0392(18) Uani 1 1 d . . . . .
H20 H 0.083750 0.659938 0.114013 0.047 Uiso 1 1 calc R U . . .
C5 C -0.1460(4) 0.56337(16) 0.3373(8) 0.0353(17) Uani 1 1 d . . . . .
H5 H -0.162544 0.543963 0.339914 0.042 Uiso 1 1 calc R U . . .
C3 C -0.0697(4) 0.55048(14) 0.1064(8) 0.0314(16) Uani 1 1 d . . . . .
H3A H -0.069484 0.530706 0.152968 0.038 Uiso 1 1 calc R U . . .
H3B H -0.097439 0.550115 0.008503 0.038 Uiso 1 1 calc R U . . .
C9 C -0.0818(5) 0.66677(17) 0.4422(9) 0.045(2) Uani 1 1 d . . . . .
H9 H -0.060169 0.685241 0.444766 0.053 Uiso 1 1 calc R U . . .
C39 C -0.6683(4) 0.58500(18) -0.6720(8) 0.0366(18) Uani 1 1 d . . . . .
H39 H -0.702492 0.580114 -0.746920 0.044 Uiso 1 1 calc R U . . .
C62 C -0.6707(4) 0.68242(17) -0.2198(9) 0.045(2) Uani 1 1 d . . . . .
H62 H -0.715310 0.678528 -0.257162 0.054 Uiso 1 1 calc R U . . .
C41 C -0.6294(4) 0.66151(19) -0.7770(9) 0.046(2) Uani 1 1 d . . . . .
H41 H -0.642837 0.675994 -0.851092 0.055 Uiso 1 1 calc R U . . .
C1 C 0.0285(4) 0.54594(15) -0.0777(7) 0.0332(17) Uani 1 1 d . . . . .
H1A H -0.008730 0.541774 -0.153196 0.040 Uiso 1 1 calc R U . . .
H1B H 0.051396 0.527408 -0.050968 0.040 Uiso 1 1 calc R U . . .
C51 C -0.3036(4) 0.67233(17) -0.6324(9) 0.045(2) Uani 1 1 d . . . . .
H51 H -0.279279 0.687882 -0.680069 0.054 Uiso 1 1 calc R U . . .
C8 C -0.1322(4) 0.66018(18) 0.5537(9) 0.047(2) Uani 1 1 d . . . . .
H8 H -0.145962 0.674554 0.628026 0.056 Uiso 1 1 calc R U . . .
C43 C -0.5607(4) 0.64747(15) -0.5541(8) 0.0355(17) Uani 1 1 d . . . . .
H43 H -0.526764 0.651938 -0.477724 0.043 Uiso 1 1 calc R U . . .
C46 C -0.4556(4) 0.55402(15) -0.4306(8) 0.0354(17) Uani 1 1 d . . . . .
H46A H -0.484626 0.548465 -0.521565 0.042 Uiso 1 1 calc R U . . .
H46B H -0.427165 0.536943 -0.404074 0.042 Uiso 1 1 calc R U . . .
C44 C -0.5916(4) 0.61977(15) -0.5526(7) 0.0296(16) Uani 1 1 d . . . . .
C66 C -0.5023(4) 0.59410(15) 0.0943(7) 0.0357(17) Uani 1 1 d . . . . .
H66A H -0.523871 0.613064 0.111268 0.054 Uiso 1 1 calc R U . . .
H66B H -0.474930 0.589031 0.187264 0.054 Uiso 1 1 calc R U . . .
H66C H -0.537406 0.579272 0.078289 0.054 Uiso 1 1 calc R U . . .
C16 C 0.1758(4) 0.59437(16) 0.4441(8) 0.0360(18) Uani 1 1 d . . . . .
H16 H 0.206938 0.590347 0.527217 0.043 Uiso 1 1 calc R U . . .
C25 C 0.0602(4) 0.67393(17) -0.2314(8) 0.044(2) Uani 1 1 d . . . . .
H25 H 0.101481 0.676095 -0.288237 0.052 Uiso 1 1 calc R U . . .
C53 C -0.3845(4) 0.65573(16) -0.4371(9) 0.0417(19) Uani 1 1 d . . . . .
H53 H -0.413999 0.659900 -0.350789 0.050 Uiso 1 1 calc R U . . .
C17 C 0.2047(4) 0.64698(17) 0.4477(9) 0.0422(19) Uani 1 1 d . . . . .
H17 H 0.234845 0.644025 0.534244 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0179(5) 0.69734(17) -0.2121(9) 0.048(2) Uani 1 1 d . . . . .
H26 H 0.030771 0.716033 -0.249650 0.057 Uiso 1 1 calc R U . . .
C61 C -0.6540(4) 0.71089(18) -0.1695(10) 0.054(2) Uani 1 1 d . . . . .
H61 H -0.686870 0.725959 -0.174662 0.065 Uiso 1 1 calc R U . . .
C27 C -0.0939(5) 0.71511(17) -0.1234(9) 0.048(2) Uani 1 1 d . . . . .
H27 H -0.083474 0.734031 -0.161554 0.057 Uiso 1 1 calc R U . . .
C58 C -0.4365(4) 0.67520(16) -0.0059(9) 0.0411(18) Uani 1 1 d . . . . .
H58 H -0.395105 0.677611 0.050377 0.049 Uiso 1 1 calc R U . . .
C60 C -0.5914(5) 0.71658(18) -0.1144(10) 0.055(2) Uani 1 1 d . . . . .
H60 H -0.580101 0.735825 -0.082781 0.065 Uiso 1 1 calc R U . . .
C59 C -0.4781(4) 0.69805(17) -0.0285(9) 0.046(2) Uani 1 1 d . . . . .
H59 H -0.464349 0.716853 0.005581 0.056 Uiso 1 1 calc R U . . .
C28 C -0.1562(5) 0.71011(17) -0.0583(9) 0.054(2) Uani 1 1 d . . . . .
H28 H -0.188413 0.725435 -0.050673 0.065 Uiso 1 1 calc R U . . .
C19 C 0.1527(4) 0.67870(17) 0.2576(9) 0.049(2) Uani 1 1 d . . . . .
H19 H 0.148959 0.697590 0.212768 0.059 Uiso 1 1 calc R U . . .
C52 C -0.3485(4) 0.67760(18) -0.5071(9) 0.046(2) Uani 1 1 d . . . . .
H52 H -0.354160 0.696947 -0.469754 0.056 Uiso 1 1 calc R U . . .
C2 C 0.0783(4) 0.56691(16) -0.1501(8) 0.0362(18) Uani 1 1 d . . . . .
H2A H 0.117118 0.570003 -0.077647 0.043 Uiso 1 1 calc R U . . .
H2B H 0.095676 0.559129 -0.251820 0.043 Uiso 1 1 calc R U . . .
C29 C -0.1724(4) 0.68228(16) -0.0028(8) 0.045(2) Uani 1 1 d . . . . .
H29 H -0.216210 0.678719 0.040189 0.054 Uiso 1 1 calc R U . . .
C69 C 0.2347(6) 0.5082(2) 0.1361(13) 0.070(3) Uani 1 1 d . . . . .
C67 C -0.2667(6) 0.5071(2) -0.3568(12) 0.067(3) Uani 1 1 d . . . . .
C18 C 0.1974(4) 0.67386(19) 0.3855(10) 0.051(2) Uani 1 1 d . . . . .
H18 H 0.222550 0.689648 0.428274 0.062 Uiso 1 1 calc R U . . .
C68 C -0.1962(5) 0.5063(2) -0.3130(12) 0.067(3) Uani 1 1 d . . . . .
H68A H -0.168292 0.503965 -0.408438 0.101 Uiso 1 1 calc R U . . .
H68B H -0.188244 0.489854 -0.241213 0.101 Uiso 1 1 calc R U . . .
H68C H -0.183908 0.524461 -0.259332 0.101 Uiso 1 1 calc R U . . .
N11 N -0.3221(6) 0.5078(2) -0.3896(17) 0.129(5) Uani 1 1 d . . . . .
C70 C 0.3053(5) 0.5069(2) 0.0872(12) 0.073(3) Uani 1 1 d . . . . .
H70A H 0.316931 0.486874 0.057932 0.109 Uiso 1 1 calc R U . . .
H70B H 0.334353 0.513248 0.175024 0.109 Uiso 1 1 calc R U . . .
H70C H 0.312292 0.519707 -0.004314 0.109 Uiso 1 1 calc R U . . .
N12 N 0.1793(6) 0.5089(2) 0.1711(19) 0.145(6) Uani 1 1 d . . . . .
Cl6 Cl 0.4941(8) 0.5006(4) 0.2279(3) 0.0320(16) Uani 0.5 1 d D U P A -1
O17 O 0.5295(6) 0.4732(2) 0.2333(11) 0.044(3) Uani 0.5 1 d D U P A -1
O18 O 0.4529(6) 0.5050(2) 0.3670(10) 0.050(3) Uani 0.5 1 d D U P A -1
O19 O 0.4512(5) 0.5023(3) 0.0897(10) 0.044(3) Uani 0.5 1 d D U P A -1
O1A O 0.5424(5) 0.5243(2) 0.2157(11) 0.044(3) Uani 0.5 1 d D U P A -1
Cl2 Cl 0.15962(16) 0.74829(6) -0.1729(4) 0.0649(10) Uani 0.785(5) 1 d D U P B 1
O5 O 0.1054(4) 0.7645(2) -0.2494(10) 0.079(3) Uani 0.785(5) 1 d D U P B 1
O6 O 0.2170(5) 0.76666(19) -0.1519(14) 0.083(3) Uani 0.785(5) 1 d D U P B 1
O7 O 0.1784(4) 0.72540(18) -0.2816(14) 0.106(4) Uani 0.785(5) 1 d D U P B 1
O8 O 0.1354(8) 0.7371(3) -0.0290(15) 0.126(5) Uani 0.785(5) 1 d D U P B 1
Cl4 Cl -0.0073(14) 0.5012(7) 0.548(3) 0.030(3) Uani 0.25 1 d D U P C -1
O13 O 0.0341(19) 0.4752(7) 0.528(5) 0.035(6) Uani 0.25 1 d D U P C -1
O14 O -0.0458(18) 0.4991(7) 0.695(3) 0.034(6) Uani 0.25 1 d D U P C -1
O15 O -0.0535(15) 0.5046(10) 0.414(3) 0.031(6) Uani 0.25 1 d D U P C -1
O16 O 0.0366(16) 0.5267(7) 0.556(5) 0.031(6) Uani 0.25 1 d D U P C -1
O13A O 0.0527(15) 0.5221(7) 0.562(5) 0.032(6) Uani 0.25 1 d D U P D -2
Cl4A Cl -0.0023(15) 0.5015(7) 0.544(3) 0.030(3) Uani 0.25 1 d D U P D -2
O15A O -0.0351(15) 0.5059(9) 0.392(3) 0.034(6) Uani 0.25 1 d D U P D -2
O16A O -0.0513(18) 0.5058(7) 0.669(3) 0.032(6) Uani 0.25 1 d D U P D -2
O14A O 0.0233(19) 0.4721(6) 0.553(5) 0.032(6) Uani 0.25 1 d D U P D -2
N13 N -0.0101(9) 0.7149(3) 0.2245(18) 0.081(5) Uani 0.5 1 d D U P . .
C1A C 0.0235(9) 0.7316(3) 0.286(2) 0.062(5) Uani 0.5 1 d D U P . .
C1B C 0.0661(11) 0.7505(4) 0.379(3) 0.084(7) Uani 0.5 1 d D U P . .
H1BA H 0.093700 0.762550 0.308213 0.126 Uiso 0.5 1 calc R U P . .
H1BB H 0.095829 0.738746 0.446715 0.126 Uiso 0.5 1 calc R U P . .
H1BC H 0.037670 0.763038 0.445626 0.126 Uiso 0.5 1 calc R U P . .
N14 N -0.0802(13) 0.7584(7) 0.548(3) 0.117(8) Uani 0.65(3) 1 d D U P E 1
C1C C -0.1372(14) 0.7524(7) 0.533(4) 0.130(10) Uani 0.65(3) 1 d D U P E 1
C1D C -0.2107(13) 0.7472(5) 0.561(4) 0.136(10) Uani 0.65(3) 1 d D U P E 1
H1DA H -0.231756 0.740151 0.463084 0.203 Uiso 0.65(3) 1 calc R U P E 1
H1DB H -0.216294 0.732676 0.645007 0.203 Uiso 0.65(3) 1 calc R U P E 1
H1DC H -0.232433 0.765464 0.593472 0.203 Uiso 0.65(3) 1 calc R U P E 1
C1E C -0.172(2) 0.7356(9) 0.435(6) 0.126(13) Uani 0.35(3) 1 d D U P E 2
H1EA H -0.202160 0.734302 0.527566 0.189 Uiso 0.35(3) 1 calc R U P E 2
H1EB H -0.190804 0.749419 0.358562 0.189 Uiso 0.35(3) 1 calc R U P E 2
H1EC H -0.167875 0.716395 0.385814 0.189 Uiso 0.35(3) 1 calc R U P E 2
N14A N -0.042(3) 0.7537(10) 0.488(6) 0.141(14) Uani 0.35(3) 1 d D U P E 2
C71 C -0.101(3) 0.7462(15) 0.490(8) 0.132(13) Uani 0.35(3) 1 d D U P E 2
O7A O 0.2273(12) 0.7334(5) 0.068(4) 0.081(9) Uani 0.215(5) 1 d D U P B 2
Cl2A Cl 0.1753(6) 0.7544(2) 0.0588(15) 0.073(4) Uani 0.215(5) 1 d D U P B 2
O5A O 0.1844(18) 0.7732(7) -0.078(3) 0.086(10) Uani 0.215(5) 1 d D U P B 2
O8A O 0.1099(12) 0.7409(8) 0.034(5) 0.074(10) Uani 0.215(5) 1 d D U P B 2
O6A O 0.1739(13) 0.7700(6) 0.206(3) 0.077(9) Uani 0.215(5) 1 d D U P B 2


_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 N5 2.051(5) . ?
Cu1 N3 2.033(5) . ?
Cu1 N1 2.032(5) . ?
Cu1 N2 2.025(5) . ?
Cu1 N4 2.319(5) . ?
Cu2 N10 2.047(5) . ?
Cu2 N7 2.029(5) . ?
Cu2 N6 2.027(5) . ?
Cu2 N8 2.030(5) . ?
Cu2 N9 2.328(5) . ?
Cl1 O4 1.421(6) . ?
Cl1 O3 1.445(5) . ?
Cl1 O2 1.430(5) . ?
Cl1 O1 1.446(5) . ?
Cl3 O12 1.446(5) . ?
Cl3 O10 1.426(5) . ?
Cl3 O9 1.427(5) . ?
Cl3 O11 1.432(6) . ?
N10 C64 1.385(8) . ?
N10 C57 1.342(8) . ?
N7 C56 1.479(8) . ?
N7 C35 1.497(8) . ?
N7 C66 1.491(8) . ?
N5 C31 1.382(8) . ?
N5 C24 1.343(8) . ?
N3 C4 1.342(8) . ?
N3 C11 1.390(8) . ?
N1 C13 1.494(8) . ?
N1 C3 1.492(9) . ?
N1 C1 1.494(8) . ?
N2 C33 1.504(8) . ?
N2 C23 1.480(8) . ?
N2 C2 1.488(8) . ?
N4 C14 1.320(8) . ?
N4 C21 1.389(8) . ?
N6 C36 1.499(9) . ?
N6 C34 1.490(8) . ?
N6 C46 1.483(8) . ?
N8 C37 1.322(9) . ?
N8 C44 1.375(8) . ?
N9 C47 1.324(9) . ?
N9 C54 1.378(8) . ?
C55 C49 1.398(10) . ?
C55 C54 1.418(9) . ?
C55 C50 1.410(10) . ?
C49 H49 0.9500 . ?
C49 C48 1.359(9) . ?
C64 C63 1.411(10) . ?
C64 C65 1.419(9) . ?
C47 C48 1.429(9) . ?
C47 C46 1.504(9) . ?
C48 H48 0.9500 . ?
C37 C36 1.498(9) . ?
C37 C38 1.421(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.499(9) . ?
C14 C15 1.411(9) . ?
C31 C30 1.410(10) . ?
C31 C32 1.422(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.376(10) . ?
C63 H63 0.9500 . ?
C63 C62 1.360(10) . ?
C21 C22 1.419(10) . ?
C21 C20 1.411(10) . ?
C4 C5 1.396(9) . ?
C4 C3 1.507(9) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C11 C12 1.410(10) . ?
C11 C10 1.408(10) . ?
C12 C6 1.398(10) . ?
C12 C7 1.429(10) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C6 H6 0.9500 . ?
C6 C5 1.361(10) . ?
C57 C56 1.505(10) . ?
C57 C58 1.402(10) . ?
C54 C53 1.428(10) . ?
C32 C26 1.411(11) . ?
C32 C27 1.395(11) . ?
C40 H40 0.9500 . ?
C40 C45 1.417(10) . ?
C40 C41 1.360(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.353(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.366(10) . ?
C45 C39 1.402(10) . ?
C45 C44 1.419(10) . ?
C42 H42 0.9500 . ?
C42 C41 1.413(11) . ?
C42 C43 1.366(9) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C38 H38 0.9500 . ?
C38 C39 1.363(10) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.525(10) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C65 C60 1.411(11) . ?
C65 C59 1.420(10) . ?
C24 C23 1.491(10) . ?
C24 C25 1.400(10) . ?
C22 C16 1.429(10) . ?
C22 C17 1.405(10) . ?
C7 H7 0.9500 . ?
C7 C8 1.358(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C15 H15 0.9500 . ?
C15 C16 1.365(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.367(10) . ?
C5 H5 0.9500 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C9 H9 0.9500 . ?
C9 C8 1.400(11) . ?
C39 H39 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.415(11) . ?
C41 H41 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.505(10) . ?
C51 H51 0.9500 . ?
C51 C52 1.399(10) . ?
C8 H8 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.411(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C16 H16 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.371(11) . ?
C53 H53 0.9500 . ?
C53 C52 1.365(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.350(11) . ?
C26 H26 0.9500 . ?
C61 H61 0.9500 . ?
C61 C60 1.344(11) . ?
C27 H27 0.9500 . ?
C27 C28 1.365(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.346(10) . ?
C60 H60 0.9500 . ?
C59 H59 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.399(11) . ?
C19 H19 0.9500 . ?
C19 C18 1.409(11) . ?
C52 H52 0.9500 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C29 H29 0.9500 . ?
C69 C70 1.452(14) . ?
C69 N12 1.132(13) . ?
C67 C68 1.439(13) . ?
C67 N11 1.128(12) . ?
C18 H18 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
Cl6 O17 1.438(14) . ?
Cl6 O18 1.441(11) . ?
Cl6 O19 1.441(11) . ?
Cl6 O1A 1.451(15) . ?
Cl2 O5 1.454(8) . ?
Cl2 O6 1.422(8) . ?
Cl2 O7 1.443(8) . ?
Cl2 O8 1.401(11) . ?
Cl4 O13 1.453(15) . ?
Cl4 O14 1.454(14) . ?
Cl4 O15 1.459(14) . ?
Cl4 O16 1.459(15) . ?
O13A Cl4A 1.446(19) . ?
Cl4A O15A 1.448(16) . ?
Cl4A O16A 1.445(17) . ?
Cl4A O14A 1.443(19) . ?
N13 C1A 1.139(10) . ?
C1A C1B 1.440(11) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
N14 C1C 1.163(11) . ?
C1C C1D 1.487(13) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C71 1.55(3) . ?
N14A C71 1.21(3) . ?
O7A Cl2A 1.409(17) . ?
Cl2A O5A 1.454(18) . ?
Cl2A O8A 1.445(18) . ?
Cl2A O6A 1.435(16) . ?

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
N5 Cu1 N4 106.4(2) . . ?
N3 Cu1 N5 113.5(2) . . ?
N3 Cu1 N4 90.42(19) . . ?
N1 Cu1 N5 163.18(18) . . ?
N1 Cu1 N3 80.5(2) . . ?
N1 Cu1 N4 81.8(2) . . ?
N2 Cu1 N5 79.2(2) . . ?
N2 Cu1 N3 161.6(2) . . ?
N2 Cu1 N1 85.1(2) . . ?
N2 Cu1 N4 98.9(2) . . ?
N10 Cu2 N9 105.8(2) . . ?
N7 Cu2 N10 78.9(2) . . ?
N7 Cu2 N8 162.2(2) . . ?
N7 Cu2 N9 98.8(2) . . ?
N6 Cu2 N10 163.37(19) . . ?
N6 Cu2 N7 85.5(2) . . ?
N6 Cu2 N8 80.7(2) . . ?
N6 Cu2 N9 81.9(2) . . ?
N8 Cu2 N10 113.4(2) . . ?
N8 Cu2 N9 90.4(2) . . ?
O4 Cl1 O3 109.9(4) . . ?
O4 Cl1 O2 108.7(4) . . ?
O4 Cl1 O1 110.0(4) . . ?
O3 Cl1 O1 109.8(3) . . ?
O2 Cl1 O3 109.9(4) . . ?
O2 Cl1 O1 108.4(4) . . ?
O10 Cl3 O12 109.2(3) . . ?
O10 Cl3 O9 110.2(4) . . ?
O10 Cl3 O11 108.5(4) . . ?
O9 Cl3 O12 110.3(3) . . ?
O9 Cl3 O11 109.2(4) . . ?
O11 Cl3 O12 109.4(3) . . ?
C64 N10 Cu2 131.7(4) . . ?
C57 N10 Cu2 109.2(4) . . ?
C57 N10 C64 118.8(5) . . ?
C56 N7 Cu2 101.7(4) . . ?
C56 N7 C35 114.3(5) . . ?
C56 N7 C66 110.5(5) . . ?
C35 N7 Cu2 106.1(4) . . ?
C66 N7 Cu2 113.9(4) . . ?
C66 N7 C35 110.1(5) . . ?
C31 N5 Cu1 132.0(4) . . ?
C24 N5 Cu1 108.4(4) . . ?
C24 N5 C31 119.3(5) . . ?
C4 N3 Cu1 111.3(4) . . ?
C4 N3 C11 117.9(6) . . ?
C11 N3 Cu1 130.8(5) . . ?
C13 N1 Cu1 111.0(4) . . ?
C13 N1 C1 111.7(5) . . ?
C3 N1 Cu1 103.2(4) . . ?
C3 N1 C13 109.8(5) . . ?
C3 N1 C1 112.9(5) . . ?
C1 N1 Cu1 108.0(4) . . ?
C33 N2 Cu1 112.9(4) . . ?
C23 N2 Cu1 101.8(4) . . ?
C23 N2 C33 109.9(5) . . ?
C23 N2 C2 114.6(5) . . ?
C2 N2 Cu1 105.9(4) . . ?
C2 N2 C33 111.4(5) . . ?
C14 N4 Cu1 107.3(4) . . ?
C14 N4 C21 117.8(6) . . ?
C21 N4 Cu1 134.4(5) . . ?
C36 N6 Cu2 103.7(4) . . ?
C34 N6 Cu2 107.8(4) . . ?
C34 N6 C36 113.0(5) . . ?
C46 N6 Cu2 111.4(4) . . ?
C46 N6 C36 108.9(5) . . ?
C46 N6 C34 111.8(5) . . ?
C37 N8 Cu2 110.9(5) . . ?
C37 N8 C44 119.4(6) . . ?
C44 N8 Cu2 129.6(5) . . ?
C47 N9 Cu2 106.6(4) . . ?
C47 N9 C54 117.3(6) . . ?
C54 N9 Cu2 135.4(5) . . ?
C49 C55 C54 117.6(6) . . ?
C49 C55 C50 123.5(6) . . ?
C50 C55 C54 118.9(7) . . ?
C55 C49 H49 119.7 . . ?
C48 C49 C55 120.5(7) . . ?
C48 C49 H49 119.7 . . ?
N10 C64 C63 119.6(6) . . ?
N10 C64 C65 121.0(6) . . ?
C63 C64 C65 119.3(7) . . ?
N9 C47 C48 123.6(6) . . ?
N9 C47 C46 120.8(6) . . ?
C48 C47 C46 115.4(6) . . ?
C49 C48 C47 118.3(7) . . ?
C49 C48 H48 120.8 . . ?
C47 C48 H48 120.8 . . ?
N8 C37 C36 117.3(6) . . ?
N8 C37 C38 122.1(7) . . ?
C38 C37 C36 120.6(6) . . ?
N1 C13 H13A 108.1 . . ?
N1 C13 H13B 108.1 . . ?
N1 C13 C14 116.6(5) . . ?
H13A C13 H13B 107.3 . . ?
C14 C13 H13A 108.1 . . ?
C14 C13 H13B 108.1 . . ?
N4 C14 C13 120.6(6) . . ?
N4 C14 C15 124.1(6) . . ?
C15 C14 C13 115.2(6) . . ?
N5 C31 C30 119.7(6) . . ?
N5 C31 C32 120.2(7) . . ?
C30 C31 C32 120.0(7) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.3(7) . . ?
C29 C30 H30 120.3 . . ?
C64 C63 H63 120.3 . . ?
C62 C63 C64 119.5(7) . . ?
C62 C63 H63 120.3 . . ?
N4 C21 C22 121.8(7) . . ?
N4 C21 C20 119.9(6) . . ?
C20 C21 C22 118.3(7) . . ?
N3 C4 C5 123.4(7) . . ?
N3 C4 C3 115.4(6) . . ?
C5 C4 C3 121.2(6) . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C11 C12 121.0(6) . . ?
N3 C11 C10 119.3(6) . . ?
C10 C11 C12 119.7(6) . . ?
C11 C12 C7 118.4(7) . . ?
C6 C12 C11 118.1(6) . . ?
C6 C12 C7 123.5(7) . . ?
N6 C36 H36A 110.5 . . ?
N6 C36 H36B 110.5 . . ?
C37 C36 N6 106.4(5) . . ?
C37 C36 H36A 110.5 . . ?
C37 C36 H36B 110.5 . . ?
H36A C36 H36B 108.6 . . ?
C12 C6 H6 119.5 . . ?
C5 C6 C12 120.9(7) . . ?
C5 C6 H6 119.5 . . ?
N10 C57 C56 115.1(6) . . ?
N10 C57 C58 122.0(6) . . ?
C58 C57 C56 122.8(6) . . ?
N9 C54 C55 122.5(6) . . ?
N9 C54 C53 119.4(6) . . ?
C55 C54 C53 118.1(7) . . ?
C26 C32 C31 119.0(7) . . ?
C27 C32 C31 118.0(7) . . ?
C27 C32 C26 123.0(7) . . ?
C45 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C41 C40 C45 120.4(7) . . ?
C55 C50 H50 118.9 . . ?
C51 C50 C55 122.2(7) . . ?
C51 C50 H50 118.9 . . ?
C11 C10 H10 119.9 . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C40 C45 C44 119.1(7) . . ?
C39 C45 C40 122.8(7) . . ?
C39 C45 C44 118.1(6) . . ?
C41 C42 H42 120.1 . . ?
C43 C42 H42 120.1 . . ?
C43 C42 C41 119.9(8) . . ?
N7 C56 C57 107.6(6) . . ?
N7 C56 H56A 110.2 . . ?
N7 C56 H56B 110.2 . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
H56A C56 H56B 108.5 . . ?
C37 C38 H38 120.4 . . ?
C39 C38 C37 119.2(7) . . ?
C39 C38 H38 120.4 . . ?
N7 C35 H35A 110.5 . . ?
N7 C35 H35B 110.5 . . ?
N7 C35 C34 106.3(6) . . ?
H35A C35 H35B 108.7 . . ?
C34 C35 H35A 110.5 . . ?
C34 C35 H35B 110.5 . . ?
N6 C34 C35 107.6(5) . . ?
N6 C34 H34A 110.2 . . ?
N6 C34 H34B 110.2 . . ?
C35 C34 H34A 110.2 . . ?
C35 C34 H34B 110.2 . . ?
H34A C34 H34B 108.5 . . ?
C64 C65 C59 117.1(7) . . ?
C60 C65 C64 118.9(7) . . ?
C60 C65 C59 123.8(7) . . ?
N5 C24 C23 116.2(6) . . ?
N5 C24 C25 122.0(7) . . ?
C25 C24 C23 121.8(7) . . ?
C21 C22 C16 117.7(7) . . ?
C17 C22 C21 119.7(7) . . ?
C17 C22 C16 122.6(7) . . ?
C12 C7 H7 119.8 . . ?
C8 C7 C12 120.4(8) . . ?
C8 C7 H7 119.8 . . ?
N2 C23 C24 107.4(5) . . ?
N2 C23 H23A 110.2 . . ?
N2 C23 H23B 110.2 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
C14 C15 H15 120.5 . . ?
C16 C15 C14 119.1(7) . . ?
C16 C15 H15 120.5 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.5(7) . . ?
C19 C20 H20 119.7 . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.5(7) . . ?
C6 C5 H5 120.7 . . ?
N1 C3 C4 107.6(5) . . ?
N1 C3 H3A 110.2 . . ?
N1 C3 H3B 110.2 . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.5(8) . . ?
C8 C9 H9 119.7 . . ?
C45 C39 H39 120.0 . . ?
C38 C39 C45 120.0(7) . . ?
C38 C39 H39 120.0 . . ?
C63 C62 H62 119.3 . . ?
C63 C62 C61 121.4(8) . . ?
C61 C62 H62 119.3 . . ?
C40 C41 C42 120.8(7) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
N1 C1 H1A 110.2 . . ?
N1 C1 H1B 110.2 . . ?
N1 C1 C2 107.3(5) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
C50 C51 H51 120.6 . . ?
C50 C51 C52 118.9(7) . . ?
C52 C51 H51 120.6 . . ?
C7 C8 C9 120.7(7) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.9(7) . . ?
C44 C43 H43 119.5 . . ?
N6 C46 C47 116.7(6) . . ?
N6 C46 H46A 108.1 . . ?
N6 C46 H46B 108.1 . . ?
C47 C46 H46A 108.1 . . ?
C47 C46 H46B 108.1 . . ?
H46A C46 H46B 107.3 . . ?
N8 C44 C45 120.9(6) . . ?
N8 C44 C43 120.2(6) . . ?
C43 C44 C45 118.9(6) . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C22 C16 H16 120.3 . . ?
C15 C16 C22 119.4(6) . . ?
C15 C16 H16 120.3 . . ?
C24 C25 H25 119.9 . . ?
C26 C25 C24 120.2(7) . . ?
C26 C25 H25 119.9 . . ?
C54 C53 H53 120.0 . . ?
C52 C53 C54 120.0(7) . . ?
C52 C53 H53 120.0 . . ?
C22 C17 H17 119.7 . . ?
C18 C17 C22 120.5(7) . . ?
C18 C17 H17 119.7 . . ?
C32 C26 H26 120.5 . . ?
C25 C26 C32 119.0(7) . . ?
C25 C26 H26 120.5 . . ?
C62 C61 H61 120.1 . . ?
C60 C61 C62 119.9(8) . . ?
C60 C61 H61 120.1 . . ?
C32 C27 H27 119.0 . . ?
C28 C27 C32 122.0(7) . . ?
C28 C27 H27 119.0 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.7(7) . . ?
C59 C58 H58 120.1 . . ?
C65 C60 H60 119.5 . . ?
C61 C60 C65 120.9(8) . . ?
C61 C60 H60 119.5 . . ?
C65 C59 H59 119.6 . . ?
C58 C59 C65 120.8(7) . . ?
C58 C59 H59 119.6 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.6(8) . . ?
C29 C28 H28 120.2 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.3(8) . . ?
C18 C19 H19 119.9 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.9(8) . . ?
C53 C52 H52 119.1 . . ?
N2 C2 C1 107.4(6) . . ?
N2 C2 H2A 110.2 . . ?
N2 C2 H2B 110.2 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C30 C29 C28 121.0(8) . . ?
C30 C29 H29 119.5 . . ?
C28 C29 H29 119.5 . . ?
N12 C69 C70 178.5(15) . . ?
N11 C67 C68 179.3(15) . . ?
C17 C18 C19 120.6(7) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O17 Cl6 O18 111.8(9) . . ?
O17 Cl6 O19 111.0(10) . . ?
O17 Cl6 O1A 109.9(11) . . ?
O18 Cl6 O19 108.6(11) . . ?
O18 Cl6 O1A 108.8(10) . . ?
O19 Cl6 O1A 106.6(9) . . ?
O6 Cl2 O5 109.6(5) . . ?
O6 Cl2 O7 108.0(6) . . ?
O7 Cl2 O5 106.3(6) . . ?
O8 Cl2 O5 108.7(8) . . ?
O8 Cl2 O6 112.4(8) . . ?
O8 Cl2 O7 111.7(8) . . ?
O13 Cl4 O14 110(2) . . ?
O13 Cl4 O15 110.6(19) . . ?
O13 Cl4 O16 109.3(19) . . ?
O14 Cl4 O15 109.7(18) . . ?
O14 Cl4 O16 108.9(19) . . ?
O15 Cl4 O16 108.6(18) . . ?
O13A Cl4A O15A 109.7(19) . . ?
O16A Cl4A O13A 109.5(19) . . ?
O16A Cl4A O15A 109(2) . . ?
O14A Cl4A O13A 110(2) . . ?
O14A Cl4A O15A 110(2) . . ?
O14A Cl4A O16A 108.8(19) . . ?
N13 C1A C1B 173(2) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N14 C1C C1D 164(3) . . ?
C1C C1D H1DA 109.5 . . ?
C1C C1D H1DB 109.5 . . ?
C1C C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C71 C1E H1EA 109.5 . . ?
C71 C1E H1EB 109.5 . . ?
C71 C1E H1EC 109.5 . . ?
N14A C71 C1E 162(6) . . ?
O7A Cl2A O5A 110.9(18) . . ?
O7A Cl2A O8A 111.2(18) . . ?
O7A Cl2A O6A 108.0(17) . . ?
O8A Cl2A O5A 104.6(19) . . ?
O6A Cl2A O5A 113.4(18) . . ?
O6A Cl2A O8A 108.7(18) . . ?

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 N5 C31 C30 -18.5(9) . . . . ?
Cu1 N5 C31 C32 166.0(5) . . . . ?
Cu1 N5 C24 C23 12.9(7) . . . . ?
Cu1 N5 C24 C25 -167.6(6) . . . . ?
Cu1 N3 C4 C5 -177.9(5) . . . . ?
Cu1 N3 C4 C3 4.8(7) . . . . ?
Cu1 N3 C11 C12 176.8(5) . . . . ?
Cu1 N3 C11 C10 -4.7(9) . . . . ?
Cu1 N1 C13 C14 -18.3(7) . . . . ?
Cu1 N1 C3 C4 -47.0(5) . . . . ?
Cu1 N1 C1 C2 36.9(6) . . . . ?
Cu1 N2 C23 C24 -49.3(5) . . . . ?
Cu1 N2 C2 C1 46.9(6) . . . . ?
Cu1 N4 C14 C13 1.1(7) . . . . ?
Cu1 N4 C14 C15 -174.2(5) . . . . ?
Cu1 N4 C21 C22 169.4(5) . . . . ?
Cu1 N4 C21 C20 -9.5(10) . . . . ?
Cu2 N10 C64 C63 18.6(9) . . . . ?
Cu2 N10 C64 C65 -164.9(5) . . . . ?
Cu2 N10 C57 C56 -14.0(7) . . . . ?
Cu2 N10 C57 C58 167.6(6) . . . . ?
Cu2 N7 C56 C57 49.3(5) . . . . ?
Cu2 N7 C35 C34 -46.2(6) . . . . ?
Cu2 N6 C36 C37 46.0(5) . . . . ?
Cu2 N6 C34 C35 -38.1(6) . . . . ?
Cu2 N6 C46 C47 17.7(7) . . . . ?
Cu2 N8 C37 C36 -3.0(7) . . . . ?
Cu2 N8 C37 C38 177.2(5) . . . . ?
Cu2 N8 C44 C45 -177.2(5) . . . . ?
Cu2 N8 C44 C43 3.6(9) . . . . ?
Cu2 N9 C47 C48 174.0(5) . . . . ?
Cu2 N9 C47 C46 -0.9(7) . . . . ?
Cu2 N9 C54 C55 -169.0(5) . . . . ?
Cu2 N9 C54 C53 10.5(10) . . . . ?
N10 C64 C63 C62 177.4(6) . . . . ?
N10 C64 C65 C60 -179.4(6) . . . . ?
N10 C64 C65 C59 -3.7(10) . . . . ?
N10 C57 C56 N7 -24.4(7) . . . . ?
N10 C57 C58 C59 0.8(11) . . . . ?
N7 C35 C34 N6 56.6(7) . . . . ?
N5 C31 C30 C29 -178.4(6) . . . . ?
N5 C31 C32 C26 1.6(10) . . . . ?
N5 C31 C32 C27 179.2(6) . . . . ?
N5 C24 C23 N2 25.1(8) . . . . ?
N5 C24 C25 C26 -1.5(11) . . . . ?
N3 C4 C5 C6 -0.5(10) . . . . ?
N3 C4 C3 N1 29.1(7) . . . . ?
N3 C11 C12 C6 3.5(9) . . . . ?
N3 C11 C12 C7 -179.3(6) . . . . ?
N3 C11 C10 C9 -179.4(6) . . . . ?
N1 C13 C14 N4 11.2(9) . . . . ?
N1 C13 C14 C15 -173.1(5) . . . . ?
N1 C1 C2 N2 -56.2(7) . . . . ?
N4 C14 C15 C16 2.5(10) . . . . ?
N4 C21 C22 C16 2.7(10) . . . . ?
N4 C21 C22 C17 -177.2(6) . . . . ?
N4 C21 C20 C19 179.3(7) . . . . ?
N8 C37 C36 N6 -29.7(8) . . . . ?
N8 C37 C38 C39 1.0(10) . . . . ?
N9 C47 C48 C49 -2.4(10) . . . . ?
N9 C47 C46 N6 -10.9(10) . . . . ?
N9 C54 C53 C52 -177.0(7) . . . . ?
C55 C49 C48 C47 0.7(10) . . . . ?
C55 C54 C53 C52 2.6(11) . . . . ?
C55 C50 C51 C52 0.8(12) . . . . ?
C49 C55 C54 N9 -1.6(10) . . . . ?
C49 C55 C54 C53 178.9(6) . . . . ?
C49 C55 C50 C51 179.4(7) . . . . ?
C64 N10 C57 C56 171.1(6) . . . . ?
C64 N10 C57 C58 -7.3(9) . . . . ?
C64 C63 C62 C61 1.1(11) . . . . ?
C64 C65 C60 C61 3.1(12) . . . . ?
C64 C65 C59 C58 -2.9(11) . . . . ?
C47 N9 C54 C55 0.0(9) . . . . ?
C47 N9 C54 C53 179.6(6) . . . . ?
C48 C47 C46 N6 173.8(6) . . . . ?
C37 N8 C44 C45 6.4(9) . . . . ?
C37 N8 C44 C43 -172.9(6) . . . . ?
C37 C38 C39 C45 3.1(11) . . . . ?
C13 N1 C3 C4 71.4(6) . . . . ?
C13 N1 C1 C2 -85.4(6) . . . . ?
C13 C14 C15 C16 -173.0(6) . . . . ?
C14 N4 C21 C22 -2.0(9) . . . . ?
C14 N4 C21 C20 179.2(7) . . . . ?
C14 C15 C16 C22 -1.6(10) . . . . ?
C31 N5 C24 C23 -172.9(6) . . . . ?
C31 N5 C24 C25 6.7(9) . . . . ?
C31 C30 C29 C28 0.2(11) . . . . ?
C31 C32 C26 C25 3.6(10) . . . . ?
C31 C32 C27 C28 -2.0(11) . . . . ?
C30 C31 C32 C26 -173.9(6) . . . . ?
C30 C31 C32 C27 3.7(10) . . . . ?
C63 C64 C65 C60 -2.9(10) . . . . ?
C63 C64 C65 C59 172.8(6) . . . . ?
C63 C62 C61 C60 -0.9(13) . . . . ?
C21 N4 C14 C13 174.6(6) . . . . ?
C21 N4 C14 C15 -0.7(10) . . . . ?
C21 C22 C16 C15 -0.9(10) . . . . ?
C21 C22 C17 C18 -2.1(11) . . . . ?
C21 C20 C19 C18 -2.1(12) . . . . ?
C4 N3 C11 C12 -5.0(9) . . . . ?
C4 N3 C11 C10 173.4(6) . . . . ?
C33 N2 C23 C24 70.5(6) . . . . ?
C33 N2 C2 C1 -76.2(6) . . . . ?
C11 N3 C4 C5 3.6(9) . . . . ?
C11 N3 C4 C3 -173.7(5) . . . . ?
C11 C12 C6 C5 -0.3(10) . . . . ?
C11 C12 C7 C8 -0.9(10) . . . . ?
C11 C10 C9 C8 -1.6(11) . . . . ?
C12 C11 C10 C9 -1.0(10) . . . . ?
C12 C6 C5 C4 -1.2(11) . . . . ?
C12 C7 C8 C9 -1.7(11) . . . . ?
C36 N6 C34 C35 -152.1(5) . . . . ?
C36 N6 C46 C47 131.5(6) . . . . ?
C36 C37 C38 C39 -178.8(6) . . . . ?
C6 C12 C7 C8 176.1(7) . . . . ?
C57 N10 C64 C63 -167.8(6) . . . . ?
C57 N10 C64 C65 8.7(9) . . . . ?
C57 C58 C59 C65 4.3(12) . . . . ?
C54 N9 C47 C48 2.0(10) . . . . ?
C54 N9 C47 C46 -172.9(6) . . . . ?
C54 C55 C49 C48 1.2(10) . . . . ?
C54 C55 C50 C51 0.5(11) . . . . ?
C54 C53 C52 C51 -1.3(12) . . . . ?
C32 C31 C30 C29 -2.8(10) . . . . ?
C32 C27 C28 C29 -0.5(12) . . . . ?
C40 C45 C39 C38 177.4(7) . . . . ?
C40 C45 C44 N8 177.9(6) . . . . ?
C40 C45 C44 C43 -2.8(10) . . . . ?
C50 C55 C49 C48 -177.7(6) . . . . ?
C50 C55 C54 N9 177.3(6) . . . . ?
C50 C55 C54 C53 -2.2(10) . . . . ?
C50 C51 C52 C53 -0.5(12) . . . . ?
C10 C11 C12 C6 -175.0(6) . . . . ?
C10 C11 C12 C7 2.2(10) . . . . ?
C10 C9 C8 C7 3.0(12) . . . . ?
C45 C40 C41 C42 0.9(11) . . . . ?
C42 C43 C44 N8 -178.8(6) . . . . ?
C42 C43 C44 C45 1.9(10) . . . . ?
C56 N7 C35 C34 -157.5(5) . . . . ?
C56 C57 C58 C59 -177.4(7) . . . . ?
C38 C37 C36 N6 150.1(6) . . . . ?
C35 N7 C56 C57 163.2(5) . . . . ?
C34 N6 C36 C37 162.5(5) . . . . ?
C34 N6 C46 C47 -103.0(7) . . . . ?
C65 C64 C63 C62 0.8(10) . . . . ?
C24 N5 C31 C30 168.9(6) . . . . ?
C24 N5 C31 C32 -6.7(9) . . . . ?
C24 C25 C26 C32 -3.7(11) . . . . ?
C22 C21 C20 C19 0.4(11) . . . . ?
C22 C17 C18 C19 0.3(12) . . . . ?
C7 C12 C6 C5 -177.4(7) . . . . ?
C23 N2 C2 C1 158.3(5) . . . . ?
C23 C24 C25 C26 178.1(7) . . . . ?
C20 C21 C22 C16 -178.4(6) . . . . ?
C20 C21 C22 C17 1.7(10) . . . . ?
C20 C19 C18 C17 1.8(13) . . . . ?
C5 C4 C3 N1 -148.2(6) . . . . ?
C3 N1 C13 C14 -131.7(6) . . . . ?
C3 N1 C1 C2 150.3(5) . . . . ?
C3 C4 C5 C6 176.6(6) . . . . ?
C39 C45 C44 N8 -2.3(9) . . . . ?
C39 C45 C44 C43 177.0(6) . . . . ?
C62 C61 C60 C65 -1.3(13) . . . . ?
C41 C40 C45 C39 -178.3(7) . . . . ?
C41 C40 C45 C44 1.4(11) . . . . ?
C41 C42 C43 C44 0.4(11) . . . . ?
C1 N1 C13 C14 102.2(6) . . . . ?
C1 N1 C3 C4 -163.3(5) . . . . ?
C43 C42 C41 C40 -1.8(11) . . . . ?
C46 N6 C36 C37 -72.7(6) . . . . ?
C46 N6 C34 C35 84.7(7) . . . . ?
C46 C47 C48 C49 172.7(6) . . . . ?
C44 N8 C37 C36 174.1(6) . . . . ?
C44 N8 C37 C38 -5.7(10) . . . . ?
C44 C45 C39 C38 -2.3(10) . . . . ?
C66 N7 C56 C57 -71.9(6) . . . . ?
C66 N7 C35 C34 77.4(6) . . . . ?
C16 C22 C17 C18 178.0(7) . . . . ?
C25 C24 C23 N2 -154.5(6) . . . . ?
C17 C22 C16 C15 179.0(7) . . . . ?
C26 C32 C27 C28 175.5(7) . . . . ?
C27 C32 C26 C25 -174.0(7) . . . . ?
C27 C28 C29 C30 1.5(12) . . . . ?
C58 C57 C56 N7 154.0(6) . . . . ?
C60 C65 C59 C58 172.6(8) . . . . ?
C59 C65 C60 C61 -172.2(8) . . . . ?
C2 N2 C23 C24 -163.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_PhTPEN-Cu(ClO4)2-211125
_database_code_depnum_ccdc_archive 'CCDC 2375991'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H27 Cl2 Cu N5 O8'
_chemical_formula_moiety         'C26 H27 Cl2 Cu N5 O8'
_chemical_formula_weight         671.98
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
_space_group_IT_number           13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   20.820(4)
_cell_length_b                   7.9052(15)
_cell_length_c                   18.113(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.212(3)
_cell_angle_gamma                90.0000
_cell_volume                     2797.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7435
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1380.00
_exptl_absorpt_coefficient_mu    1.031
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.627
_exptl_absorpt_correction_T_max  0.902

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            20997
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.128
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6388
_reflns_number_gt                5270
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0911
_refine_ls_R_factor_gt           0.0791
_refine_ls_wR_factor_ref         0.2397
_refine_ls_wR_factor_gt          0.2140
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6388
_refine_ls_number_parameters     403
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1385P)²+4.4197P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.22220(2) 0.44566(6) 0.69932(3) 0.03263(19) Uani 1 1 d . . . . .
Cl1 Cl 0.18060(5) 0.78210(13) 0.55981(6) 0.0399(3) Uani 1 1 d . . . . .
Cl2 Cl 0.000000 1.0343(3) 0.250000 0.0633(5) Uani 1 2 d S T P . .
Cl3 Cl 0.500000 -0.2685(5) 0.750000 0.1207(13) Uani 1 2 d S T P . .
O1 O 0.23368(19) 0.6927(5) 0.6206(2) 0.0590(9) Uani 1 1 d . . . . .
O2 O 0.21095(19) 0.9294(4) 0.5387(2) 0.0501(8) Uani 1 1 d . . . . .
O3 O 0.1516(2) 0.6750(6) 0.4929(2) 0.0672(11) Uani 1 1 d . . . . .
O4 O 0.12934(19) 0.8332(6) 0.5917(3) 0.0674(11) Uani 1 1 d . . . . .
O5 O 0.000000 0.8655(16) 0.250000 0.202(8) Uani 1 2 d S T P . .
O6 O 0.0687(4) 1.0359(11) 0.3117(5) 0.064(2) Uani 0.5 1 d . . P . .
O7 O 0.0098(6) 1.1871(17) 0.2868(6) 0.106(4) Uani 0.5 1 d . . P . .
O8 O 0.0429(4) 1.0457(10) 0.1920(5) 0.0565(18) Uani 0.5 1 d . . P . .
O9 O 0.5600(3) -0.2834(7) 0.7983(4) 0.082(2) Uani 0.66 1 d . . P . .
O10 O 0.5218(4) -0.1205(10) 0.6974(4) 0.086(2) Uani 0.68 1 d . . P . .
O11 O 0.5189(6) -0.4362(13) 0.6988(7) 0.121(4) Uani 0.66 1 d . . P . .
N1 N 0.14596(17) 0.4824(5) 0.7439(2) 0.0400(8) Uani 1 1 d . . . . .
N2 N 0.25054(16) 0.1936(4) 0.78695(19) 0.0334(7) Uani 1 1 d . . . . .
N3 N 0.27417(18) 0.5965(5) 0.7890(2) 0.0379(7) Uani 1 1 d . . . . .
N4 N 0.14604(17) 0.3516(4) 0.6067(2) 0.0377(7) Uani 1 1 d . . . . .
N5 N 0.29856(16) 0.3347(4) 0.67259(19) 0.0328(6) Uani 1 1 d . . . . .
C1 C 0.1553(2) 0.3540(6) 0.8076(3) 0.0415(9) Uani 1 1 d . . . . .
H1 H 0.110967 0.337549 0.815506 0.050 Uiso 1 1 calc R U . . .
H2 H 0.188250 0.398891 0.857247 0.050 Uiso 1 1 calc R U . . .
C2 C 0.1807(2) 0.1840(6) 0.7904(3) 0.0397(9) Uani 1 1 d . . . . .
H3 H 0.180512 0.102628 0.831887 0.048 Uiso 1 1 calc R U . . .
H4 H 0.148998 0.140970 0.739558 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1584(3) 0.6549(6) 0.7795(3) 0.0479(10) Uani 1 1 d . . . . .
H5 H 0.133446 0.668491 0.816823 0.057 Uiso 1 1 calc R U . . .
H6 H 0.141516 0.741692 0.737830 0.057 Uiso 1 1 calc R U . . .
C4 C 0.2342(2) 0.6773(5) 0.8221(2) 0.0415(9) Uani 1 1 d . . . . .
C5 C 0.2616(3) 0.7783(6) 0.8879(3) 0.0555(13) Uani 1 1 d . . . . .
H7 H 0.232742 0.832722 0.911330 0.067 Uiso 1 1 calc R U . . .
C6 C 0.3318(3) 0.7983(7) 0.9190(3) 0.0615(14) Uani 1 1 d . . . . .
H8 H 0.351813 0.867763 0.963869 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3725(3) 0.7168(7) 0.8842(3) 0.0602(14) Uani 1 1 d . . . . .
H9 H 0.420761 0.730909 0.904350 0.072 Uiso 1 1 calc R U . . .
C8 C 0.3425(2) 0.6144(6) 0.8198(3) 0.0455(10) Uani 1 1 d . . . . .
H10 H 0.370616 0.555492 0.796827 0.055 Uiso 1 1 calc R U . . .
C9 C 0.0781(2) 0.4681(8) 0.6798(3) 0.0540(12) Uani 1 1 d . . . . .
H11 H 0.060600 0.582744 0.661518 0.065 Uiso 1 1 calc R U . . .
H12 H 0.045195 0.412823 0.700600 0.065 Uiso 1 1 calc R U . . .
C10 C 0.0829(2) 0.3678(6) 0.6118(3) 0.0439(9) Uani 1 1 d . . . . .
C11 C 0.0258(2) 0.3026(7) 0.5541(3) 0.0579(13) Uani 1 1 d . . . . .
H13 H -0.018220 0.312974 0.558517 0.070 Uiso 1 1 calc R U . . .
C12 C 0.0334(3) 0.2220(7) 0.4895(3) 0.0595(14) Uani 1 1 d . . . . .
H14 H -0.005044 0.174787 0.449671 0.071 Uiso 1 1 calc R U . . .
C13 C 0.0975(3) 0.2116(6) 0.4843(3) 0.0532(12) Uani 1 1 d . . . . .
H15 H 0.103752 0.159458 0.439947 0.064 Uiso 1 1 calc R U . . .
C14 C 0.1528(2) 0.2772(6) 0.5437(3) 0.0445(10) Uani 1 1 d . . . . .
H16 H 0.196983 0.269240 0.539795 0.053 Uiso 1 1 calc R U . . .
C15 C 0.2633(2) 0.0835(5) 0.7281(2) 0.0364(8) Uani 1 1 d . . . . .
H17 H 0.218975 0.050583 0.688258 0.044 Uiso 1 1 calc R U . . .
H18 H 0.286434 -0.021004 0.754222 0.044 Uiso 1 1 calc R U . . .
C16 C 0.3071(2) 0.1683(5) 0.6873(2) 0.0349(8) Uani 1 1 d . . . . .
C17 C 0.3553(3) 0.0769(6) 0.6669(3) 0.0461(10) Uani 1 1 d . . . . .
H19 H 0.359640 -0.041761 0.675543 0.055 Uiso 1 1 calc R U . . .
C18 C 0.3969(3) 0.1599(7) 0.6339(3) 0.0515(11) Uani 1 1 d . . . . .
H20 H 0.431202 0.099525 0.621192 0.062 Uiso 1 1 calc R U . . .
C19 C 0.3886(2) 0.3304(7) 0.6194(3) 0.0503(11) Uani 1 1 d . . . . .
H21 H 0.416548 0.389097 0.595970 0.060 Uiso 1 1 calc R U . . .
C20 C 0.3388(2) 0.4154(6) 0.6395(3) 0.0418(9) Uani 1 1 d . . . . .
H22 H 0.332871 0.533419 0.629691 0.050 Uiso 1 1 calc R U . . .
C21 C 0.3062(2) 0.2043(5) 0.8609(2) 0.0370(8) Uani 1 1 d . . . . .
C22 C 0.3741(2) 0.1957(8) 0.8631(3) 0.0519(12) Uani 1 1 d . . . . .
H23 H 0.383389 0.182552 0.815590 0.062 Uiso 1 1 calc R U . . .
C23 C 0.4277(3) 0.2063(10) 0.9342(3) 0.0656(16) Uani 1 1 d . . . . .
H24 H 0.473401 0.199352 0.934645 0.079 Uiso 1 1 calc R U . . .
C24 C 0.4165(3) 0.2267(8) 1.0046(3) 0.0584(13) Uani 1 1 d . . . . .
H25 H 0.453630 0.237041 1.052961 0.070 Uiso 1 1 calc R U . . .
C25 C 0.3498(3) 0.2314(6) 1.0023(3) 0.0457(10) Uani 1 1 d . . . . .
H26 H 0.341038 0.242124 1.050209 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2948(2) 0.2210(5) 0.9319(2) 0.0393(8) Uani 1 1 d . . . . .
H27 H 0.249314 0.225355 0.932237 0.047 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 2.004(4) . ?
Cu1 N4 2.011(3) . ?
Cu1 N5 2.016(3) . ?
Cu1 N1 2.035(3) . ?
Cl1 O3 1.429(4) . ?
Cl1 O4 1.436(4) . ?
Cl1 O2 1.438(3) . ?
Cl1 O1 1.447(3) . ?
Cl2 O5 1.335(13) . ?
Cl2 O7 1.361(11) . ?
Cl2 O7 1.361(11) 2 ?
Cl2 O6 1.480(8) 2 ?
Cl2 O6 1.480(8) . ?
Cl2 O8 1.599(7) . ?
Cl2 O8 1.599(7) 2 ?
Cl3 O9 1.258(6) 2_656 ?
Cl3 O9 1.258(6) . ?
Cl3 O10 1.667(7) 2_656 ?
Cl3 O10 1.667(7) . ?
Cl3 O11 1.739(10) . ?
Cl3 O11 1.739(10) 2_656 ?
O6 O7 1.659(15) . ?
O7 O7 1.25(2) 2 ?
O7 O8 1.700(14) 2 ?
N1 C9 1.491(6) . ?
N1 C3 1.493(6) . ?
N1 C1 1.498(6) . ?
N2 C21 1.440(5) . ?
N2 C15 1.470(5) . ?
N2 C2 1.479(5) . ?
N3 C8 1.344(6) . ?
N3 C4 1.344(5) . ?
N4 C14 1.332(6) . ?
N4 C10 1.356(5) . ?
N5 C16 1.342(5) . ?
N5 C20 1.347(5) . ?
C1 C2 1.516(6) . ?
C1 H1 0.9900 . ?
C1 H2 0.9900 . ?
C2 H3 0.9900 . ?
C2 H4 0.9900 . ?
C3 C4 1.509(7) . ?
C3 H5 0.9900 . ?
C3 H6 0.9900 . ?
C4 C5 1.384(6) . ?
C5 C6 1.381(9) . ?
C5 H7 0.9500 . ?
C6 C7 1.378(9) . ?
C6 H8 0.9500 . ?
C7 C8 1.378(6) . ?
C7 H9 0.9500 . ?
C8 H10 0.9500 . ?
C9 C10 1.497(7) . ?
C9 H11 0.9900 . ?
C9 H12 0.9900 . ?
C10 C11 1.384(6) . ?
C11 C12 1.388(9) . ?
C11 H13 0.9500 . ?
C12 C13 1.373(8) . ?
C12 H14 0.9500 . ?
C13 C14 1.377(6) . ?
C13 H15 0.9500 . ?
C14 H16 0.9500 . ?
C15 C16 1.514(6) . ?
C15 H17 0.9900 . ?
C15 H18 0.9900 . ?
C16 C17 1.387(6) . ?
C17 C18 1.377(7) . ?
C17 H19 0.9500 . ?
C18 C19 1.372(8) . ?
C18 H20 0.9500 . ?
C19 C20 1.387(6) . ?
C19 H21 0.9500 . ?
C20 H22 0.9500 . ?
C21 C26 1.391(6) . ?
C21 C22 1.403(6) . ?
C22 C23 1.385(6) . ?
C22 H23 0.9500 . ?
C23 C24 1.383(7) . ?
C23 H24 0.9500 . ?
C24 C25 1.375(7) . ?
C24 H25 0.9500 . ?
C25 C26 1.392(6) . ?
C25 H26 0.9500 . ?
C26 H27 0.9500 . ?

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
N3 Cu1 N4 161.00(15) . . ?
N3 Cu1 N5 101.76(14) . . ?
N4 Cu1 N5 95.65(14) . . ?
N3 Cu1 N1 82.56(15) . . ?
N4 Cu1 N1 83.43(15) . . ?
N5 Cu1 N1 160.98(15) . . ?
O3 Cl1 O4 110.6(3) . . ?
O3 Cl1 O2 110.5(2) . . ?
O4 Cl1 O2 109.6(2) . . ?
O3 Cl1 O1 110.1(3) . . ?
O4 Cl1 O1 108.0(2) . . ?
O2 Cl1 O1 107.9(2) . . ?
O5 Cl2 O7 152.6(6) . . ?
O5 Cl2 O7 152.6(6) . 2 ?
O7 Cl2 O7 54.9(11) . 2 ?
O5 Cl2 O6 90.5(3) . 2 ?
O7 Cl2 O6 107.8(7) . 2 ?
O7 Cl2 O6 71.3(6) 2 2 ?
O5 Cl2 O6 90.5(3) . . ?
O7 Cl2 O6 71.3(6) . . ?
O7 Cl2 O6 107.8(7) 2 . ?
O6 Cl2 O6 179.0(7) 2 . ?
O5 Cl2 O8 93.2(3) . . ?
O7 Cl2 O8 104.4(6) . . ?
O7 Cl2 O8 69.6(6) 2 . ?
O6 Cl2 O8 96.7(4) 2 . ?
O6 Cl2 O8 83.3(4) . . ?
O5 Cl2 O8 93.2(3) . 2 ?
O7 Cl2 O8 69.6(6) . 2 ?
O7 Cl2 O8 104.4(6) 2 2 ?
O6 Cl2 O8 83.3(4) 2 2 ?
O6 Cl2 O8 96.7(4) . 2 ?
O8 Cl2 O8 173.6(6) . 2 ?
O9 Cl3 O9 169.3(7) 2_656 . ?
O9 Cl3 O10 93.6(5) 2_656 2_656 ?
O9 Cl3 O10 94.0(5) . 2_656 ?
O9 Cl3 O10 94.0(5) 2_656 . ?
O9 Cl3 O10 93.5(5) . . ?
O10 Cl3 O10 90.8(6) 2_656 . ?
O9 Cl3 O11 84.9(6) 2_656 . ?
O9 Cl3 O11 86.9(5) . . ?
O10 Cl3 O11 174.7(5) 2_656 . ?
O10 Cl3 O11 94.3(5) . . ?
O9 Cl3 O11 86.9(6) 2_656 2_656 ?
O9 Cl3 O11 84.9(6) . 2_656 ?
O10 Cl3 O11 94.3(5) 2_656 2_656 ?
O10 Cl3 O11 174.7(5) . 2_656 ?
O11 Cl3 O11 80.6(8) . 2_656 ?
Cl2 O6 O7 51.0(4) . . ?
O7 O7 Cl2 62.6(6) 2 . ?
O7 O7 O6 103.1(9) 2 . ?
Cl2 O7 O6 57.7(6) . . ?
O7 O7 O8 104.0(10) 2 2 ?
Cl2 O7 O8 61.8(6) . 2 ?
O6 O7 O8 86.5(8) . 2 ?
Cl2 O8 O7 48.6(4) . 2 ?
C9 N1 C3 112.4(4) . . ?
C9 N1 C1 112.6(4) . . ?
C3 N1 C1 109.2(4) . . ?
C9 N1 Cu1 109.9(3) . . ?
C3 N1 Cu1 105.0(3) . . ?
C1 N1 Cu1 107.3(2) . . ?
C21 N2 C15 114.9(3) . . ?
C21 N2 C2 116.8(3) . . ?
C15 N2 C2 115.3(3) . . ?
C8 N3 C4 119.6(4) . . ?
C8 N3 Cu1 126.7(3) . . ?
C4 N3 Cu1 113.6(3) . . ?
C14 N4 C10 119.4(4) . . ?
C14 N4 Cu1 126.3(3) . . ?
C10 N4 Cu1 114.3(3) . . ?
C16 N5 C20 119.5(4) . . ?
C16 N5 Cu1 116.1(3) . . ?
C20 N5 Cu1 124.3(3) . . ?
N1 C1 C2 113.8(3) . . ?
N1 C1 H1 108.8 . . ?
C2 C1 H1 108.8 . . ?
N1 C1 H2 108.8 . . ?
C2 C1 H2 108.8 . . ?
H1 C1 H2 107.7 . . ?
N2 C2 C1 112.4(3) . . ?
N2 C2 H3 109.1 . . ?
C1 C2 H3 109.1 . . ?
N2 C2 H4 109.1 . . ?
C1 C2 H4 109.1 . . ?
H3 C2 H4 107.8 . . ?
N1 C3 C4 108.8(3) . . ?
N1 C3 H5 109.9 . . ?
C4 C3 H5 109.9 . . ?
N1 C3 H6 109.9 . . ?
C4 C3 H6 109.9 . . ?
H5 C3 H6 108.3 . . ?
N3 C4 C5 121.6(5) . . ?
N3 C4 C3 114.6(4) . . ?
C5 C4 C3 123.7(4) . . ?
C6 C5 C4 118.7(5) . . ?
C6 C5 H7 120.6 . . ?
C4 C5 H7 120.6 . . ?
C7 C6 C5 119.4(5) . . ?
C7 C6 H8 120.3 . . ?
C5 C6 H8 120.3 . . ?
C6 C7 C8 119.4(5) . . ?
C6 C7 H9 120.3 . . ?
C8 C7 H9 120.3 . . ?
N3 C8 C7 121.3(5) . . ?
N3 C8 H10 119.4 . . ?
C7 C8 H10 119.4 . . ?
N1 C9 C10 111.4(4) . . ?
N1 C9 H11 109.3 . . ?
C10 C9 H11 109.3 . . ?
N1 C9 H12 109.3 . . ?
C10 C9 H12 109.3 . . ?
H11 C9 H12 108.0 . . ?
N4 C10 C11 120.9(5) . . ?
N4 C10 C9 116.7(4) . . ?
C11 C10 C9 122.3(4) . . ?
C10 C11 C12 119.2(5) . . ?
C10 C11 H13 120.4 . . ?
C12 C11 H13 120.4 . . ?
C13 C12 C11 118.9(4) . . ?
C13 C12 H14 120.5 . . ?
C11 C12 H14 120.5 . . ?
C12 C13 C14 119.5(5) . . ?
C12 C13 H15 120.3 . . ?
C14 C13 H15 120.3 . . ?
N4 C14 C13 122.0(5) . . ?
N4 C14 H16 119.0 . . ?
C13 C14 H16 119.0 . . ?
N2 C15 C16 112.5(3) . . ?
N2 C15 H17 109.1 . . ?
C16 C15 H17 109.1 . . ?
N2 C15 H18 109.1 . . ?
C16 C15 H18 109.1 . . ?
H17 C15 H18 107.8 . . ?
N5 C16 C17 121.1(4) . . ?
N5 C16 C15 118.0(3) . . ?
C17 C16 C15 120.9(4) . . ?
C18 C17 C16 119.3(4) . . ?
C18 C17 H19 120.4 . . ?
C16 C17 H19 120.4 . . ?
C19 C18 C17 119.7(4) . . ?
C19 C18 H20 120.2 . . ?
C17 C18 H20 120.2 . . ?
C18 C19 C20 118.8(5) . . ?
C18 C19 H21 120.6 . . ?
C20 C19 H21 120.6 . . ?
N5 C20 C19 121.6(4) . . ?
N5 C20 H22 119.2 . . ?
C19 C20 H22 119.2 . . ?
C26 C21 C22 118.1(4) . . ?
C26 C21 N2 121.7(4) . . ?
C22 C21 N2 120.2(4) . . ?
C23 C22 C21 120.2(4) . . ?
C23 C22 H23 119.9 . . ?
C21 C22 H23 119.9 . . ?
C24 C23 C22 121.8(5) . . ?
C24 C23 H24 119.1 . . ?
C22 C23 H24 119.1 . . ?
C25 C24 C23 117.7(4) . . ?
C25 C24 H25 121.1 . . ?
C23 C24 H25 121.1 . . ?
C24 C25 C26 121.9(4) . . ?
C24 C25 H26 119.0 . . ?
C26 C25 H26 119.0 . . ?
C21 C26 C25 120.2(4) . . ?
C21 C26 H27 119.9 . . ?
C25 C26 H27 119.9 . . ?

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
O5 Cl2 O6 O7 -159.1(6) . . . . ?
O7 Cl2 O6 O7 41.7(11) 2 . . . ?
O8 Cl2 O6 O7 107.7(6) . . . . ?
O8 Cl2 O6 O7 -65.8(6) 2 . . . ?
O5 Cl2 O7 O7 179.998(14) . . . 2 ?
O6 Cl2 O7 O7 -50.5(11) 2 . . 2 ?
O6 Cl2 O7 O7 129.2(11) . . . 2 ?
O8 Cl2 O7 O7 51.6(11) . . . 2 ?
O8 Cl2 O7 O7 -126.0(11) 2 . . 2 ?
O5 Cl2 O7 O6 50.8(11) . . . . ?
O7 Cl2 O7 O6 -129.2(11) 2 . . . ?
O6 Cl2 O7 O6 -179.6(3) 2 . . . ?
O8 Cl2 O7 O6 -77.6(5) . . . . ?
O8 Cl2 O7 O6 104.9(6) 2 . . . ?
O5 Cl2 O7 O8 -54.0(11) . . . 2 ?
O7 Cl2 O7 O8 126.0(11) 2 . . 2 ?
O6 Cl2 O7 O8 75.5(6) 2 . . 2 ?
O6 Cl2 O7 O8 -104.9(6) . . . 2 ?
O8 Cl2 O7 O8 177.5(2) . . . 2 ?
Cl2 O6 O7 O7 -45.0(8) . . . 2 ?
Cl2 O6 O7 O8 58.6(5) . . . 2 ?
O5 Cl2 O8 O7 158.1(6) . . . 2 ?
O7 Cl2 O8 O7 -43.1(12) . . . 2 ?
O6 Cl2 O8 O7 67.2(7) 2 . . 2 ?
O6 Cl2 O8 O7 -111.8(7) . . . 2 ?
C9 N1 C1 C2 84.7(4) . . . . ?
C3 N1 C1 C2 -149.7(4) . . . . ?
Cu1 N1 C1 C2 -36.3(4) . . . . ?
C21 N2 C2 C1 76.8(4) . . . . ?
C15 N2 C2 C1 -143.8(3) . . . . ?
N1 C1 C2 N2 65.2(5) . . . . ?
C9 N1 C3 C4 -160.8(4) . . . . ?
C1 N1 C3 C4 73.5(4) . . . . ?
Cu1 N1 C3 C4 -41.4(4) . . . . ?
C8 N3 C4 C5 -0.5(6) . . . . ?
Cu1 N3 C4 C5 175.8(3) . . . . ?
C8 N3 C4 C3 176.8(4) . . . . ?
Cu1 N3 C4 C3 -6.9(5) . . . . ?
N1 C3 C4 N3 33.2(5) . . . . ?
N1 C3 C4 C5 -149.6(4) . . . . ?
N3 C4 C5 C6 1.3(7) . . . . ?
C3 C4 C5 C6 -175.7(5) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C5 C6 C7 C8 -1.0(8) . . . . ?
C4 N3 C8 C7 -1.1(7) . . . . ?
Cu1 N3 C8 C7 -176.9(4) . . . . ?
C6 C7 C8 N3 1.9(8) . . . . ?
C3 N1 C9 C10 139.0(4) . . . . ?
C1 N1 C9 C10 -97.1(5) . . . . ?
Cu1 N1 C9 C10 22.4(5) . . . . ?
C14 N4 C10 C11 2.4(7) . . . . ?
Cu1 N4 C10 C11 -177.2(4) . . . . ?
C14 N4 C10 C9 -173.9(4) . . . . ?
Cu1 N4 C10 C9 6.5(5) . . . . ?
N1 C9 C10 N4 -19.5(6) . . . . ?
N1 C9 C10 C11 164.3(4) . . . . ?
N4 C10 C11 C12 -1.0(7) . . . . ?
C9 C10 C11 C12 175.1(5) . . . . ?
C10 C11 C12 C13 -1.0(8) . . . . ?
C11 C12 C13 C14 1.6(8) . . . . ?
C10 N4 C14 C13 -1.8(7) . . . . ?
Cu1 N4 C14 C13 177.8(3) . . . . ?
C12 C13 C14 N4 -0.2(7) . . . . ?
C21 N2 C15 C16 -79.1(4) . . . . ?
C2 N2 C15 C16 140.7(3) . . . . ?
C20 N5 C16 C17 -1.9(6) . . . . ?
Cu1 N5 C16 C17 176.1(3) . . . . ?
C20 N5 C16 C15 177.1(4) . . . . ?
Cu1 N5 C16 C15 -4.9(4) . . . . ?
N2 C15 C16 N5 -35.8(5) . . . . ?
N2 C15 C16 C17 143.2(4) . . . . ?
N5 C16 C17 C18 2.6(7) . . . . ?
C15 C16 C17 C18 -176.3(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C16 N5 C20 C19 0.6(6) . . . . ?
Cu1 N5 C20 C19 -177.2(3) . . . . ?
C18 C19 C20 N5 -0.1(7) . . . . ?
C15 N2 C21 C26 -145.5(4) . . . . ?
C2 N2 C21 C26 -5.9(6) . . . . ?
C15 N2 C21 C22 33.6(6) . . . . ?
C2 N2 C21 C22 173.2(4) . . . . ?
C26 C21 C22 C23 -0.9(8) . . . . ?
N2 C21 C22 C23 179.9(5) . . . . ?
C21 C22 C23 C24 -0.5(10) . . . . ?
C22 C23 C24 C25 1.8(10) . . . . ?
C23 C24 C25 C26 -1.8(9) . . . . ?
C22 C21 C26 C25 1.0(7) . . . . ?
N2 C21 C26 C25 -179.8(4) . . . . ?
C24 C25 C26 C21 0.4(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_ph-pqq-cu(clo4)2-240523_autored
_database_code_depnum_ccdc_archive 'CCDC 2375994'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-06-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Cu N5, 2(Cl O4), 0.5(C2 H3 N)'
_chemical_formula_sum            'C35 H32.50 Cl2 Cu N5.50 O8'
_chemical_formula_weight         792.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         C34H31N5CuCl2O8
_chemical_oxdiff_usercomment     akedo
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        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   9.9174(2)
_cell_length_b                   18.9067(4)
_cell_length_c                   37.0398(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.504(2)
_cell_angle_gamma                90
_cell_volume                     6942.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13111
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.2090
_cell_measurement_theta_min      2.3040
_shelx_estimated_absorpt_T_max   0.975
_shelx_estimated_absorpt_T_min   0.863
_exptl_absorpt_coefficient_mu    0.844
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3264
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
14 -1 -3 0.0831
0 -5 -51 0.0573
-14 0 -3 0.0883
0 5 51 0.0521
14 1 10 0.0787
2 26 -9 0.0141
0 -26 10 0.0157
0 26 -10 0.0122

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.03
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
13.9672 -0.8165 -3.2627 -0.0232 0.2602 0.9653
-0.0213 -4.9849 -51.3095 -0.0769 0.9719 -0.2226
-13.9402 0.2370 -2.6919 0.0143 -0.1470 -0.9890
0.3217 4.9705 51.2714 0.0765 -0.9669 0.2435
13.6273 0.6908 10.2918 -0.0089 -0.0032 1.0000
1.9308 26.0403 -8.5079 -0.9902 -0.0792 0.1150
-0.2424 -26.1566 9.8606 0.9968 0.0795 0.0091
0.4902 26.1646 -9.6742 -0.9968 -0.0795 0.0091

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            26753
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.498
_diffrn_reflns_theta_min         2.154
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     46.00  78.00   0.50   25.00    --   17.93-138.00 164.00   64
  2  ω    -78.00 -53.00   0.50   25.00    --  -19.03 132.00  50.00   50
  3  ω    -94.00 -43.00   0.50   25.00    --  -19.03 138.00-133.00  102
  4  ω     45.00  99.00   0.50   25.00    --   17.93 178.00 -30.00  108
  5  ω     44.00 100.00   0.50   25.00    --   17.93 178.00-120.00  112
  6  ω    -25.00  63.00   0.50   25.00    --  -19.03  19.00 -90.00  176
  7  ω    -26.00  56.00   0.50   25.00    --  -19.03  19.00-180.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0026064000
_diffrn_orient_matrix_UB_12      -0.0361935000
_diffrn_orient_matrix_UB_13      0.0050165000
_diffrn_orient_matrix_UB_21      0.0138466000
_diffrn_orient_matrix_UB_22      -0.0099444000
_diffrn_orient_matrix_UB_23      -0.0179811000
_diffrn_orient_matrix_UB_31      0.0701383000
_diffrn_orient_matrix_UB_32      0.0006034000
_diffrn_orient_matrix_UB_33      0.0042500000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6814
_reflns_number_total             8373
_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 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.073
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8373
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.069
_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)+(0.0726P)²+11.8214P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1402
_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 C(H,H,H) groups
2. Restrained distances
 Cl2-O8 \\sim Cl2-O9
 with sigma of 0.02
 Cl2-O10 \\sim Cl2-O11
 with sigma of 0.02
 O10-O9 \\sim O11-O9
 with sigma of 0.02
 Cl2-O6 \\sim Cl2-O7
 with sigma of 0.02
 O6-O11 \\sim O7-O11
 with sigma of 0.02
3. Others
 Sof(O9)=1-FVAR(1)
 Sof(O8)=FVAR(1)
 Sof(O11)=1-FVAR(2)
 Sof(O10)=FVAR(2)
 Sof(O7)=1-FVAR(3)
 Sof(O6)=FVAR(3)
 Fixed Sof: H36A(0.5) H36B(0.5) H36C(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C9(H9A,H9B), C3(H3A,H3B), C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C26(H26), C22(H22), C25(H25), C16(H16), C15(H15), C34(H34),
 C24(H24), C30(H30), C12(H12), C33(H33), C23(H23), C8(H8), C11(H11), C31(H31),
 C32(H32), C7(H7), C13(H13), C14(H14), C5(H5), C6(H6)
4.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.41518(3) 0.22230(2) 0.36809(2) 0.02762(10) Uani 1 1 d . . . . .
Cl2 Cl 0.03151(6) 0.09539(4) 0.41319(2) 0.03966(16) Uani 1 1 d D . . . .
Cl1 Cl 0.35889(8) 0.62037(4) 0.25348(2) 0.05019(19) Uani 1 1 d . . . . .
N4 N 0.41189(19) 0.22549(11) 0.42504(6) 0.0292(4) Uani 1 1 d . . . . .
N5 N 0.38031(19) 0.31438(10) 0.34515(5) 0.0275(4) Uani 1 1 d . . . . .
O5 O 0.0888(3) 0.16445(12) 0.41101(6) 0.0550(6) Uani 1 1 d . . . . .
N1 N 0.4886(2) 0.12625(11) 0.37718(6) 0.0356(5) Uani 1 1 d . . . . .
N3 N 0.2791(2) 0.16814(12) 0.33610(6) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.6263(2) 0.25526(11) 0.35901(6) 0.0317(4) Uani 1 1 d . . . . .
O2 O 0.2937(3) 0.59174(13) 0.28354(7) 0.0636(7) Uani 1 1 d . . . . .
C20 C 0.4731(2) 0.32930(13) 0.32119(6) 0.0283(5) Uani 1 1 d . . . . .
O4 O 0.4641(3) 0.57252(17) 0.24362(8) 0.0784(8) Uani 1 1 d . . . . .
C27 C 0.2638(2) 0.35424(12) 0.34639(7) 0.0278(5) Uani 1 1 d . . . . .
C21 C 0.4556(3) 0.38351(13) 0.29549(7) 0.0319(5) Uani 1 1 d . . . . .
H21 H 0.523179 0.392570 0.278375 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4122(2) 0.28073(14) 0.44917(7) 0.0325(5) Uani 1 1 d . . . . .
C10 C 0.4158(2) 0.15974(14) 0.43775(7) 0.0329(5) Uani 1 1 d . . . . .
C28 C 0.2412(2) 0.40995(13) 0.32143(7) 0.0304(5) Uani 1 1 d . . . . .
C26 C 0.1666(2) 0.33869(14) 0.37245(7) 0.0327(5) Uani 1 1 d . . . . .
H26 H 0.181652 0.301461 0.389303 0.039 Uiso 1 1 calc R U . . .
C22 C 0.3407(3) 0.42283(14) 0.29546(7) 0.0341(5) Uani 1 1 d . . . . .
H22 H 0.327123 0.459042 0.277957 0.041 Uiso 1 1 calc R U . . .
C25 C 0.0501(3) 0.37782(15) 0.37320(8) 0.0381(6) Uani 1 1 d . . . . .
H25 H -0.015698 0.367230 0.390578 0.046 Uiso 1 1 calc R U . . .
C16 C 0.4141(2) 0.35132(15) 0.43643(8) 0.0353(5) Uani 1 1 d . . . . .
H16 H 0.411192 0.360385 0.411196 0.042 Uiso 1 1 calc R U . . .
C18 C 0.4149(3) 0.26868(18) 0.48705(8) 0.0416(7) Uani 1 1 d . . . . .
C19 C 0.5998(2) 0.28409(13) 0.32217(7) 0.0320(5) Uani 1 1 d . . . . .
H19A H 0.588975 0.244577 0.304793 0.038 Uiso 1 1 calc R U . . .
H19B H 0.677696 0.312982 0.314839 0.038 Uiso 1 1 calc R U . . .
C9 C 0.4213(3) 0.10126(14) 0.41038(8) 0.0373(6) Uani 1 1 d . . . . .
H9A H 0.471770 0.060608 0.420809 0.045 Uiso 1 1 calc R U . . .
H9B H 0.328629 0.085213 0.404072 0.045 Uiso 1 1 calc R U . . .
C29 C 0.6793(2) 0.30667(15) 0.38459(7) 0.0337(5) Uani 1 1 d . . . . .
C4 C 0.3158(3) 0.10026(15) 0.33082(8) 0.0403(6) Uani 1 1 d . . . . .
C15 C 0.4202(3) 0.40687(17) 0.46045(9) 0.0448(7) Uani 1 1 d . . . . .
H15 H 0.423086 0.454038 0.451660 0.054 Uiso 1 1 calc R U . . .
C3 C 0.4524(3) 0.08085(15) 0.34569(9) 0.0449(7) Uani 1 1 d . . . . .
H3A H 0.452727 0.030592 0.353187 0.054 Uiso 1 1 calc R U . . .
H3B H 0.520062 0.086862 0.326759 0.054 Uiso 1 1 calc R U . . .
C34 C 0.6767(2) 0.37936(15) 0.37740(8) 0.0366(6) Uani 1 1 d . . . . .
H34 H 0.646692 0.395683 0.354296 0.044 Uiso 1 1 calc R U . . .
C24 C 0.0270(3) 0.43351(15) 0.34853(9) 0.0417(6) Uani 1 1 d . . . . .
H24 H -0.054046 0.460181 0.349499 0.050 Uiso 1 1 calc R U . . .
C30 C 0.7292(3) 0.28501(17) 0.41840(8) 0.0440(7) Uani 1 1 d . . . . .
H30 H 0.736172 0.235945 0.423664 0.053 Uiso 1 1 calc R U . . .
C12 C 0.4145(3) 0.1980(2) 0.49896(8) 0.0488(8) Uani 1 1 d . . . . .
H12 H 0.414050 0.187986 0.524087 0.059 Uiso 1 1 calc R U . . .
C1 C 0.6372(3) 0.13110(15) 0.38352(9) 0.0412(7) Uani 1 1 d . . . . .
H1A H 0.678474 0.084350 0.379032 0.049 Uiso 1 1 calc R U . . .
H1B H 0.656408 0.143878 0.409060 0.049 Uiso 1 1 calc R U . . .
C33 C 0.7175(3) 0.42793(18) 0.40367(9) 0.0455(7) Uani 1 1 d . . . . .
H33 H 0.714725 0.477090 0.398398 0.055 Uiso 1 1 calc R U . . .
C2 C 0.7007(3) 0.18637(15) 0.35889(9) 0.0402(6) Uani 1 1 d . . . . .
H2A H 0.795378 0.194507 0.366961 0.048 Uiso 1 1 calc R U . . .
H2B H 0.701480 0.167775 0.333914 0.048 Uiso 1 1 calc R U . . .
C23 C 0.1199(3) 0.44944(15) 0.32328(8) 0.0394(6) Uani 1 1 d . . . . .
H23 H 0.103245 0.487183 0.306829 0.047 Uiso 1 1 calc R U . . .
C8 C 0.1591(3) 0.19007(17) 0.32222(9) 0.0483(7) Uani 1 1 d . . . . .
H8 H 0.133391 0.237893 0.325852 0.058 Uiso 1 1 calc R U . . .
C35 C 0.750000 0.1277(2) 0.500000 0.0548(12) Uani 1 2 d S T P . .
C11 C 0.4148(3) 0.14422(17) 0.47489(8) 0.0423(7) Uani 1 1 d . . . . .
H11 H 0.414342 0.096533 0.482960 0.051 Uiso 1 1 calc R U . . .
C31 C 0.7687(3) 0.3341(2) 0.44443(9) 0.0530(9) Uani 1 1 d . . . . .
H31 H 0.800807 0.318215 0.467423 0.064 Uiso 1 1 calc R U . . .
N6 N 0.750000 0.1877(2) 0.500000 0.0855(18) Uani 1 2 d S T P . .
C32 C 0.7620(3) 0.4053(2) 0.43735(9) 0.0526(8) Uani 1 1 d . . . . .
H32 H 0.787751 0.438650 0.455443 0.063 Uiso 1 1 calc R U . . .
C7 C 0.0720(3) 0.14634(19) 0.30300(9) 0.0541(8) Uani 1 1 d . . . . .
H7 H -0.011493 0.163747 0.293474 0.065 Uiso 1 1 calc R U . . .
C13 C 0.4193(3) 0.3273(2) 0.51086(9) 0.0543(9) Uani 1 1 d . . . . .
H13 H 0.420263 0.319620 0.536211 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4223(3) 0.3944(2) 0.49768(9) 0.0551(9) Uani 1 1 d . . . . .
H14 H 0.425745 0.433274 0.513951 0.066 Uiso 1 1 calc R U . . .
C5 C 0.2316(4) 0.05329(16) 0.31177(9) 0.0510(8) Uani 1 1 d . . . . .
H5 H 0.258388 0.005576 0.308342 0.061 Uiso 1 1 calc R U . . .
O3 O 0.4112(4) 0.68725(17) 0.26303(13) 0.1150(14) Uani 1 1 d . . . . .
C6 C 0.1088(4) 0.07697(19) 0.29797(9) 0.0544(8) Uani 1 1 d . . . . .
H6 H 0.050263 0.045545 0.285106 0.065 Uiso 1 1 calc R U . . .
O1 O 0.2645(4) 0.6266(2) 0.22437(10) 0.1148(14) Uani 1 1 d . . . . .
C36 C 0.750000 0.0508(2) 0.500000 0.0662(14) Uani 1 2 d S T P . .
H36A H 0.780761 0.033562 0.476669 0.099 Uiso 0.5 1 calc R U P A -1
H36B H 0.658432 0.033562 0.504000 0.099 Uiso 0.5 1 calc R U P A -1
H36C H 0.810808 0.033562 0.519331 0.099 Uiso 0.5 1 calc R U P A -1
O8 O 0.0788(10) 0.0647(3) 0.44692(14) 0.082(3) Uani 0.556(11) 1 d D . P B 1
O6 O 0.0964(9) 0.0533(3) 0.3880(2) 0.105(4) Uani 0.586(14) 1 d D . P B 1
O10 O -0.1041(5) 0.0948(5) 0.4140(4) 0.152(8) Uani 0.552(12) 1 d D . P B 1
O9 O -0.0635(15) 0.0952(10) 0.4391(3) 0.193(11) Uani 0.444(11) 1 d D . P B 2
O11 O -0.0448(8) 0.0807(3) 0.37959(18) 0.060(3) Uani 0.448(12) 1 d D . P B 2
O7 O 0.1188(8) 0.0420(5) 0.4188(6) 0.159(10) Uani 0.414(14) 1 d D . P B 2


_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 N4 2.111(2) . ?
Cu1 N5 1.9640(19) . ?
Cu1 N1 1.982(2) . ?
Cu1 N3 2.047(2) . ?
Cu1 N2 2.219(2) . ?
Cl2 O5 1.427(2) . ?
Cl2 O8 1.444(5) . ?
Cl2 O6 1.396(5) . ?
Cl2 O10 1.346(5) . ?
Cl2 O9 1.363(7) . ?
Cl2 O11 1.466(5) . ?
Cl2 O7 1.343(8) . ?
Cl1 O2 1.410(2) . ?
Cl1 O4 1.435(3) . ?
Cl1 O3 1.408(3) . ?
Cl1 O1 1.414(3) . ?
N4 C17 1.375(3) . ?
N4 C10 1.329(3) . ?
N5 C20 1.326(3) . ?
N5 C27 1.381(3) . ?
N1 C9 1.491(3) . ?
N1 C3 1.485(4) . ?
N1 C1 1.489(3) . ?
N3 C4 1.349(4) . ?
N3 C8 1.349(4) . ?
N2 C19 1.486(3) . ?
N2 C29 1.447(4) . ?
N2 C2 1.497(3) . ?
C20 C21 1.406(3) . ?
C20 C19 1.519(3) . ?
C27 C28 1.415(3) . ?
C27 C26 1.414(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(4) . ?
C17 C16 1.416(4) . ?
C17 C18 1.421(4) . ?
C10 C9 1.502(4) . ?
C10 C11 1.407(4) . ?
C28 C22 1.417(4) . ?
C28 C23 1.420(4) . ?
C26 H26 0.9500 . ?
C26 C25 1.372(4) . ?
C22 H22 0.9500 . ?
C25 H25 0.9500 . ?
C25 C24 1.409(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(4) . ?
C18 C12 1.407(5) . ?
C18 C13 1.416(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C29 C34 1.400(4) . ?
C29 C30 1.396(4) . ?
C4 C3 1.494(4) . ?
C4 C5 1.398(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.399(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C34 H34 0.9500 . ?
C34 C33 1.391(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.364(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(5) . ?
C12 H12 0.9500 . ?
C12 C11 1.352(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.533(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.380(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C23 H23 0.9500 . ?
C8 H8 0.9500 . ?
C8 C7 1.380(4) . ?
C35 N6 1.136(6) . ?
C35 C36 1.453(6) . ?
C11 H11 0.9500 . ?
C31 H31 0.9500 . ?
C31 C32 1.373(5) . ?
C32 H32 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.375(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.361(5) . ?
C14 H14 0.9500 . ?
C5 H5 0.9500 . ?
C5 C6 1.383(5) . ?
C6 H6 0.9500 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 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
N4 Cu1 N2 100.54(8) . . ?
N5 Cu1 N4 113.56(8) . . ?
N5 Cu1 N1 160.99(9) . . ?
N5 Cu1 N3 95.00(9) . . ?
N5 Cu1 N2 80.88(8) . . ?
N1 Cu1 N4 82.63(9) . . ?
N1 Cu1 N3 82.74(10) . . ?
N1 Cu1 N2 86.52(8) . . ?
N3 Cu1 N4 124.44(9) . . ?
N3 Cu1 N2 131.53(9) . . ?
O5 Cl2 O8 107.2(3) . . ?
O5 Cl2 O11 108.9(3) . . ?
O6 Cl2 O5 107.1(2) . . ?
O6 Cl2 O8 101.7(5) . . ?
O10 Cl2 O5 114.1(4) . . ?
O10 Cl2 O8 106.2(6) . . ?
O10 Cl2 O6 119.3(8) . . ?
O9 Cl2 O5 109.0(7) . . ?
O9 Cl2 O11 104.2(6) . . ?
O7 Cl2 O5 116.2(3) . . ?
O7 Cl2 O9 110.2(12) . . ?
O7 Cl2 O11 107.7(9) . . ?
O2 Cl1 O4 108.07(17) . . ?
O2 Cl1 O1 109.0(2) . . ?
O3 Cl1 O2 108.6(2) . . ?
O3 Cl1 O4 111.4(2) . . ?
O3 Cl1 O1 110.4(3) . . ?
O1 Cl1 O4 109.2(2) . . ?
C17 N4 Cu1 132.18(17) . . ?
C10 N4 Cu1 109.02(17) . . ?
C10 N4 C17 118.7(2) . . ?
C20 N5 Cu1 111.15(16) . . ?
C20 N5 C27 120.1(2) . . ?
C27 N5 Cu1 127.41(16) . . ?
C9 N1 Cu1 105.08(15) . . ?
C3 N1 Cu1 108.42(17) . . ?
C3 N1 C9 111.1(2) . . ?
C3 N1 C1 112.2(2) . . ?
C1 N1 Cu1 109.15(16) . . ?
C1 N1 C9 110.6(2) . . ?
C4 N3 Cu1 112.56(19) . . ?
C4 N3 C8 118.4(3) . . ?
C8 N3 Cu1 128.9(2) . . ?
C19 N2 Cu1 95.59(14) . . ?
C19 N2 C2 113.1(2) . . ?
C29 N2 Cu1 114.67(15) . . ?
C29 N2 C19 114.0(2) . . ?
C29 N2 C2 114.6(2) . . ?
C2 N2 Cu1 102.89(15) . . ?
N5 C20 C21 122.2(2) . . ?
N5 C20 C19 116.9(2) . . ?
C21 C20 C19 120.9(2) . . ?
N5 C27 C28 120.2(2) . . ?
N5 C27 C26 119.7(2) . . ?
C26 C27 C28 120.1(2) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 C20 119.2(2) . . ?
C22 C21 H21 120.4 . . ?
N4 C17 C16 120.0(2) . . ?
N4 C17 C18 121.3(2) . . ?
C16 C17 C18 118.7(3) . . ?
N4 C10 C9 116.8(2) . . ?
N4 C10 C11 122.7(3) . . ?
C11 C10 C9 120.5(2) . . ?
C27 C28 C22 118.0(2) . . ?
C27 C28 C23 118.7(2) . . ?
C22 C28 C23 123.3(2) . . ?
C27 C26 H26 120.3 . . ?
C25 C26 C27 119.4(2) . . ?
C25 C26 H26 120.3 . . ?
C21 C22 C28 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C28 C22 H22 119.9 . . ?
C26 C25 H25 119.6 . . ?
C26 C25 C24 120.8(3) . . ?
C24 C25 H25 119.6 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 C17 120.3(3) . . ?
C15 C16 H16 119.9 . . ?
C12 C18 C17 117.5(3) . . ?
C12 C18 C13 123.2(3) . . ?
C13 C18 C17 119.3(3) . . ?
N2 C19 C20 110.8(2) . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 108.1 . . ?
N1 C9 C10 110.4(2) . . ?
N1 C9 H9A 109.6 . . ?
N1 C9 H9B 109.6 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C34 C29 N2 122.0(2) . . ?
C30 C29 N2 120.3(3) . . ?
C30 C29 C34 117.6(3) . . ?
N3 C4 C3 115.2(3) . . ?
N3 C4 C5 121.2(3) . . ?
C5 C4 C3 123.6(3) . . ?
C16 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C14 C15 H15 119.7 . . ?
N1 C3 C4 110.2(2) . . ?
N1 C3 H3A 109.6 . . ?
N1 C3 H3B 109.6 . . ?
C4 C3 H3A 109.6 . . ?
C4 C3 H3B 109.6 . . ?
H3A C3 H3B 108.1 . . ?
C29 C34 H34 119.6 . . ?
C33 C34 C29 120.8(3) . . ?
C33 C34 H34 119.6 . . ?
C25 C24 H24 119.7 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.7 . . ?
C29 C30 H30 119.5 . . ?
C31 C30 C29 121.0(3) . . ?
C31 C30 H30 119.5 . . ?
C18 C12 H12 119.8 . . ?
C11 C12 C18 120.5(3) . . ?
C11 C12 H12 119.8 . . ?
N1 C1 H1A 109.3 . . ?
N1 C1 H1B 109.3 . . ?
N1 C1 C2 111.6(2) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C34 C33 H33 119.7 . . ?
C32 C33 C34 120.5(3) . . ?
C32 C33 H33 119.7 . . ?
N2 C2 C1 112.4(2) . . ?
N2 C2 H2A 109.1 . . ?
N2 C2 H2B 109.1 . . ?
C1 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
H2A C2 H2B 107.9 . . ?
C28 C23 H23 119.8 . . ?
C24 C23 C28 120.4(2) . . ?
C24 C23 H23 119.8 . . ?
N3 C8 H8 118.4 . . ?
N3 C8 C7 123.1(3) . . ?
C7 C8 H8 118.4 . . ?
N6 C35 C36 180.0 . . ?
C10 C11 H11 120.4 . . ?
C12 C11 C10 119.2(3) . . ?
C12 C11 H11 120.4 . . ?
C30 C31 H31 119.6 . . ?
C32 C31 C30 120.8(3) . . ?
C32 C31 H31 119.6 . . ?
C33 C32 H32 120.4 . . ?
C31 C32 C33 119.3(3) . . ?
C31 C32 H32 120.4 . . ?
C8 C7 H7 120.8 . . ?
C6 C7 C8 118.4(3) . . ?
C6 C7 H7 120.8 . . ?
C18 C13 H13 119.8 . . ?
C14 C13 C18 120.5(3) . . ?
C14 C13 H13 119.8 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C4 C5 H5 120.3 . . ?
C6 C5 C4 119.3(3) . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.5(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 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
Cu1 N4 C17 C16 0.5(3) . . . . ?
Cu1 N4 C17 C18 -177.49(17) . . . . ?
Cu1 N4 C10 C9 0.0(2) . . . . ?
Cu1 N4 C10 C11 -179.95(19) . . . . ?
Cu1 N5 C20 C21 165.41(19) . . . . ?
Cu1 N5 C20 C19 -13.5(3) . . . . ?
Cu1 N5 C27 C28 -163.95(18) . . . . ?
Cu1 N5 C27 C26 15.4(3) . . . . ?
Cu1 N1 C9 C10 -42.2(2) . . . . ?
Cu1 N1 C3 C4 -35.8(3) . . . . ?
Cu1 N1 C1 C2 -38.0(3) . . . . ?
Cu1 N3 C4 C3 -6.2(3) . . . . ?
Cu1 N3 C4 C5 175.6(2) . . . . ?
Cu1 N3 C8 C7 -175.2(3) . . . . ?
Cu1 N2 C19 C20 45.2(2) . . . . ?
Cu1 N2 C29 C34 -95.3(2) . . . . ?
Cu1 N2 C29 C30 81.5(3) . . . . ?
Cu1 N2 C2 C1 -31.2(3) . . . . ?
N4 C17 C16 C15 -177.2(2) . . . . ?
N4 C17 C18 C12 -1.3(4) . . . . ?
N4 C17 C18 C13 178.1(2) . . . . ?
N4 C10 C9 N1 28.5(3) . . . . ?
N4 C10 C11 C12 -2.3(4) . . . . ?
N5 C20 C21 C22 1.0(4) . . . . ?
N5 C20 C19 N2 -26.9(3) . . . . ?
N5 C27 C28 C22 0.3(4) . . . . ?
N5 C27 C28 C23 179.5(2) . . . . ?
N5 C27 C26 C25 -179.1(2) . . . . ?
N1 C1 C2 N2 48.3(4) . . . . ?
N3 C4 C3 N1 28.0(3) . . . . ?
N3 C4 C5 C6 0.3(4) . . . . ?
N3 C8 C7 C6 0.5(5) . . . . ?
N2 C29 C34 C33 174.4(2) . . . . ?
N2 C29 C30 C31 -174.0(2) . . . . ?
C20 N5 C27 C28 1.8(3) . . . . ?
C20 N5 C27 C26 -178.9(2) . . . . ?
C20 C21 C22 C28 1.1(4) . . . . ?
C27 N5 C20 C21 -2.5(4) . . . . ?
C27 N5 C20 C19 178.6(2) . . . . ?
C27 C28 C22 C21 -1.7(4) . . . . ?
C27 C28 C23 C24 -0.4(4) . . . . ?
C27 C26 C25 C24 -0.5(4) . . . . ?
C21 C20 C19 N2 154.2(2) . . . . ?
C17 N4 C10 C9 -177.5(2) . . . . ?
C17 N4 C10 C11 2.6(3) . . . . ?
C17 C16 C15 C14 -1.1(4) . . . . ?
C17 C18 C12 C11 1.6(4) . . . . ?
C17 C18 C13 C14 -0.6(4) . . . . ?
C10 N4 C17 C16 177.2(2) . . . . ?
C10 N4 C17 C18 -0.8(3) . . . . ?
C28 C27 C26 C25 0.3(4) . . . . ?
C26 C27 C28 C22 -179.0(2) . . . . ?
C26 C27 C28 C23 0.1(4) . . . . ?
C26 C25 C24 C23 0.3(5) . . . . ?
C22 C28 C23 C24 178.8(3) . . . . ?
C25 C24 C23 C28 0.2(5) . . . . ?
C16 C17 C18 C12 -179.3(2) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C16 C15 C14 C13 0.5(5) . . . . ?
C18 C17 C16 C15 0.8(4) . . . . ?
C18 C12 C11 C10 0.1(4) . . . . ?
C18 C13 C14 C15 0.4(5) . . . . ?
C19 N2 C29 C34 13.5(3) . . . . ?
C19 N2 C29 C30 -169.7(2) . . . . ?
C19 N2 C2 C1 -133.1(3) . . . . ?
C19 C20 C21 C22 179.9(2) . . . . ?
C9 N1 C3 C4 79.2(3) . . . . ?
C9 N1 C1 C2 -153.2(2) . . . . ?
C9 C10 C11 C12 177.7(2) . . . . ?
C29 N2 C19 C20 -75.0(2) . . . . ?
C29 N2 C2 C1 93.9(3) . . . . ?
C29 C34 C33 C32 0.3(4) . . . . ?
C29 C30 C31 C32 -1.2(4) . . . . ?
C4 N3 C8 C7 0.2(5) . . . . ?
C4 C5 C6 C7 0.4(5) . . . . ?
C3 N1 C9 C10 -159.3(2) . . . . ?
C3 N1 C1 C2 82.1(3) . . . . ?
C3 C4 C5 C6 -177.7(3) . . . . ?
C34 C29 C30 C31 3.0(4) . . . . ?
C34 C33 C32 C31 1.5(4) . . . . ?
C30 C29 C34 C33 -2.5(4) . . . . ?
C30 C31 C32 C33 -1.1(4) . . . . ?
C12 C18 C13 C14 178.7(3) . . . . ?
C1 N1 C9 C10 75.4(3) . . . . ?
C1 N1 C3 C4 -156.4(2) . . . . ?
C2 N2 C19 C20 151.8(2) . . . . ?
C2 N2 C29 C34 146.1(2) . . . . ?
C2 N2 C29 C30 -37.1(3) . . . . ?
C23 C28 C22 C21 179.2(3) . . . . ?
C8 N3 C4 C3 177.6(3) . . . . ?
C8 N3 C4 C5 -0.6(4) . . . . ?
C8 C7 C6 C5 -0.8(5) . . . . ?
C11 C10 C9 N1 -151.6(2) . . . . ?
C13 C18 C12 C11 -177.8(3) . . . . ?
C5 C4 C3 N1 -153.9(3) . . . . ?

_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 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.855
####################################################################### 
# 
# 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_PhTPEN-Cu(ClO4)2-NH4PF6-211130
_database_code_depnum_ccdc_archive 'CCDC 2375992'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C26 H27 Cl Cu F6 N5 O4 P'
_chemical_formula_moiety         'C26 H27 Cl Cu F6 N5 O4 P'
_chemical_formula_weight         717.49
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
_space_group_IT_number           13
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.039(10)
_cell_length_b                   7.934(4)
_cell_length_c                   18.056(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.078(7)
_cell_angle_gamma                90.0000
_cell_volume                     2831(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6592
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      27.58
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       unknown
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.683
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1460.00
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.715
_exptl_absorpt_correction_T_max  0.951

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.314
_diffrn_reflns_number            18245
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0365
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.093
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6360
_reflns_number_gt                5110
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0561
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1553
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6360
_refine_ls_number_parameters     399
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1025P)²+1.2956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         2.45
_refine_diff_density_min         -0.82
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.22036(2) 0.45373(5) 0.69802(2) 0.02155(14) Uani 1 1 d . . . . .
Cl1 Cl 0.17890(4) 0.78784(10) 0.55802(4) 0.0288(2) Uani 1 1 d . . . . .
P1 P 0.000000 1.02842(16) 0.250000 0.0301(3) Uani 1 2 d S T P . .
P2 P 0.500000 0.72675(17) 0.750000 0.0297(3) Uani 1 2 d S T P . .
F1 F 0.000000 0.8318(5) 0.250000 0.0729(12) Uani 1 2 d S T P . .
F2 F 0.000000 1.2281(6) 0.250000 0.0891(16) Uani 1 2 d S T P . .
F3 F -0.03876(14) 1.0308(4) 0.31097(17) 0.0628(8) Uani 1 1 d . . . . .
F4 F 0.07035(14) 1.0291(4) 0.31860(17) 0.0644(8) Uani 1 1 d . . . . .
F5 F 0.48438(12) 0.5838(3) 0.80387(14) 0.0455(6) Uani 1 1 d . . . . .
F6 F 0.48423(12) 0.8699(3) 0.80358(13) 0.0456(6) Uani 1 1 d . . . . .
F7 F 0.57712(10) 0.7251(3) 0.80508(13) 0.0419(5) Uani 1 1 d . . . . .
O1 O 0.23132(14) 0.7013(4) 0.61968(17) 0.0471(7) Uani 1 1 d . . . . .
O2 O 0.20828(15) 0.9336(3) 0.53630(17) 0.0405(6) Uani 1 1 d . . . . .
O3 O 0.15080(18) 0.6817(5) 0.49217(17) 0.0614(9) Uani 1 1 d . . . . .
O4 O 0.12867(15) 0.8385(5) 0.59062(19) 0.0591(9) Uani 1 1 d . . . . .
N1 N 0.14707(14) 0.4936(4) 0.74466(16) 0.0270(6) Uani 1 1 d . . . . .
N2 N 0.24889(13) 0.2035(3) 0.78607(14) 0.0232(5) Uani 1 1 d . . . . .
N3 N 0.27339(13) 0.6033(3) 0.78690(15) 0.0243(5) Uani 1 1 d . . . . .
N4 N 0.14436(13) 0.3604(3) 0.60751(15) 0.0263(5) Uani 1 1 d . . . . .
N5 N 0.29416(13) 0.3411(3) 0.66896(14) 0.0225(5) Uani 1 1 d . . . . .
C1 C 0.15611(16) 0.3642(5) 0.80795(18) 0.0298(7) Uani 1 1 d . . . . .
H1B H 0.112400 0.348885 0.816409 0.036 Uiso 1 1 calc R U . . .
H1A H 0.189150 0.407486 0.857723 0.036 Uiso 1 1 calc R U . . .
C2 C 0.18029(16) 0.1935(4) 0.79005(19) 0.0287(7) Uani 1 1 d . . . . .
H2A H 0.180134 0.112253 0.831601 0.034 Uiso 1 1 calc R U . . .
H2B H 0.148661 0.151428 0.739112 0.034 Uiso 1 1 calc R U . . .
C3 C 0.15991(17) 0.6636(4) 0.7808(2) 0.0305(7) Uani 1 1 d . . . . .
H3A H 0.136293 0.676088 0.819364 0.037 Uiso 1 1 calc R U . . .
H3B H 0.142498 0.750830 0.739517 0.037 Uiso 1 1 calc R U . . .
C4 C 0.23403(17) 0.6855(4) 0.82094(18) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.2625(2) 0.7859(4) 0.88639(19) 0.0334(8) Uani 1 1 d . . . . .
H5 H 0.234594 0.840336 0.910812 0.040 Uiso 1 1 calc R U . . .
C6 C 0.3322(2) 0.8064(5) 0.9162(2) 0.0355(8) Uani 1 1 d . . . . .
H6 H 0.352488 0.875932 0.960912 0.043 Uiso 1 1 calc R U . . .
C7 C 0.37117(19) 0.7259(5) 0.8806(2) 0.0355(8) Uani 1 1 d . . . . .
H7 H 0.418883 0.740470 0.899338 0.043 Uiso 1 1 calc R U . . .
C8 C 0.34006(16) 0.6222(4) 0.81649(19) 0.0285(7) Uani 1 1 d . . . . .
H8 H 0.367423 0.562756 0.792962 0.034 Uiso 1 1 calc R U . . .
C9 C 0.08000(17) 0.4825(5) 0.6815(2) 0.0349(8) Uani 1 1 d . . . . .
H9A H 0.064199 0.597203 0.662362 0.042 Uiso 1 1 calc R U . . .
H9B H 0.046992 0.432636 0.703287 0.042 Uiso 1 1 calc R U . . .
C10 C 0.08300(16) 0.3769(5) 0.6138(2) 0.0315(7) Uani 1 1 d . . . . .
C11 C 0.02575(19) 0.3092(5) 0.5579(2) 0.0417(9) Uani 1 1 d . . . . .
H11 H -0.017211 0.319768 0.563867 0.050 Uiso 1 1 calc R U . . .
C12 C 0.0318(2) 0.2272(5) 0.4940(2) 0.0465(10) Uani 1 1 d . . . . .
H12 H -0.006896 0.180300 0.455101 0.056 Uiso 1 1 calc R U . . .
C13 C 0.0944(2) 0.2133(5) 0.4866(2) 0.0430(9) Uani 1 1 d . . . . .
H13 H 0.099349 0.157448 0.442402 0.052 Uiso 1 1 calc R U . . .
C14 C 0.15015(18) 0.2816(4) 0.54427(19) 0.0324(7) Uani 1 1 d . . . . .
H14 H 0.193429 0.272527 0.539017 0.039 Uiso 1 1 calc R U . . .
C15 C 0.26120(17) 0.0919(4) 0.72674(18) 0.0268(6) Uani 1 1 d . . . . .
H15A H 0.217216 0.058039 0.687527 0.032 Uiso 1 1 calc R U . . .
H15B H 0.284522 -0.011402 0.753169 0.032 Uiso 1 1 calc R U . . .
C16 C 0.30332(16) 0.1755(4) 0.68481(17) 0.0245(6) Uani 1 1 d . . . . .
C17 C 0.35104(19) 0.0851(5) 0.6650(2) 0.0337(7) Uani 1 1 d . . . . .
H17 H 0.356195 -0.032304 0.675657 0.040 Uiso 1 1 calc R U . . .
C18 C 0.39100(19) 0.1645(5) 0.6299(2) 0.0393(9) Uani 1 1 d . . . . .
H18 H 0.424159 0.103395 0.616149 0.047 Uiso 1 1 calc R U . . .
C19 C 0.38223(19) 0.3359(5) 0.6147(2) 0.0350(8) Uani 1 1 d . . . . .
H19 H 0.409814 0.395111 0.591395 0.042 Uiso 1 1 calc R U . . .
C20 C 0.33251(16) 0.4183(4) 0.63431(19) 0.0274(6) Uani 1 1 d . . . . .
H20 H 0.325398 0.534974 0.622560 0.033 Uiso 1 1 calc R U . . .
C21 C 0.30335(16) 0.2126(4) 0.85910(18) 0.0244(6) Uani 1 1 d . . . . .
C22 C 0.29298(17) 0.2241(4) 0.93094(18) 0.0279(7) Uani 1 1 d . . . . .
H22 H 0.248108 0.225981 0.931845 0.033 Uiso 1 1 calc R U . . .
C23 C 0.34679(18) 0.2327(5) 1.00085(19) 0.0337(7) Uani 1 1 d . . . . .
H23 H 0.338152 0.240389 1.049051 0.040 Uiso 1 1 calc R U . . .
C24 C 0.4128(2) 0.2306(5) 1.0027(2) 0.0434(9) Uani 1 1 d . . . . .
H24 H 0.449631 0.236581 1.051152 0.052 Uiso 1 1 calc R U . . .
C25 C 0.42358(19) 0.2196(6) 0.9323(2) 0.0483(11) Uani 1 1 d . . . . .
H25 H 0.468605 0.218878 0.931903 0.058 Uiso 1 1 calc R U . . .
C26 C 0.36996(17) 0.2094(5) 0.86161(19) 0.0376(9) Uani 1 1 d . . . . .
H26 H 0.379037 0.200045 0.813738 0.045 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N4 1.996(3) . ?
Cu1 N3 2.000(3) . ?
Cu1 N5 2.011(3) . ?
Cu1 N1 2.019(3) . ?
Cl1 O3 1.411(3) . ?
Cl1 O2 1.428(3) . ?
Cl1 O4 1.432(3) . ?
Cl1 O1 1.444(3) . ?
P1 F1 1.560(4) . ?
P1 F4 1.570(3) . ?
P1 F4 1.570(3) 2 ?
P1 F3 1.579(3) 2 ?
P1 F3 1.579(3) . ?
P1 F2 1.584(5) . ?
P2 F7 1.586(2) 2_656 ?
P2 F7 1.586(2) . ?
P2 F6 1.599(2) 2_656 ?
P2 F6 1.599(2) . ?
P2 F5 1.600(2) 2_656 ?
P2 F5 1.600(2) . ?
N1 C9 1.481(4) . ?
N1 C3 1.483(4) . ?
N1 C1 1.499(4) . ?
N2 C21 1.421(4) . ?
N2 C2 1.472(4) . ?
N2 C15 1.479(4) . ?
N3 C8 1.327(4) . ?
N3 C4 1.356(4) . ?
N4 C10 1.341(4) . ?
N4 C14 1.343(4) . ?
N5 C20 1.328(4) . ?
N5 C16 1.345(4) . ?
C1 C2 1.520(5) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.487(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.380(5) . ?
C5 C6 1.387(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.501(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.387(5) . ?
C11 C12 1.368(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.384(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.503(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.377(5) . ?
C17 C18 1.368(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.387(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.378(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.367(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

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
N4 Cu1 N3 161.25(11) . . ?
N4 Cu1 N5 95.44(11) . . ?
N3 Cu1 N5 101.83(11) . . ?
N4 Cu1 N1 83.55(12) . . ?
N3 Cu1 N1 82.42(11) . . ?
N5 Cu1 N1 161.23(11) . . ?
O3 Cl1 O2 110.34(19) . . ?
O3 Cl1 O4 111.0(2) . . ?
O2 Cl1 O4 109.62(19) . . ?
O3 Cl1 O1 110.7(2) . . ?
O2 Cl1 O1 107.99(18) . . ?
O4 Cl1 O1 107.01(19) . . ?
F1 P1 F4 90.20(12) . . ?
F1 P1 F4 90.19(12) . 2 ?
F4 P1 F4 179.6(2) . 2 ?
F1 P1 F3 90.69(12) . 2 ?
F4 P1 F3 88.70(15) . 2 ?
F4 P1 F3 91.29(15) 2 2 ?
F1 P1 F3 90.69(13) . . ?
F4 P1 F3 91.29(15) . . ?
F4 P1 F3 88.70(15) 2 . ?
F3 P1 F3 178.6(3) 2 . ?
F1 P1 F2 180.0 . . ?
F4 P1 F2 89.80(12) . . ?
F4 P1 F2 89.81(12) 2 . ?
F3 P1 F2 89.31(12) 2 . ?
F3 P1 F2 89.31(13) . . ?
F7 P2 F7 179.04(19) 2_656 . ?
F7 P2 F6 90.38(13) 2_656 2_656 ?
F7 P2 F6 90.30(12) . 2_656 ?
F7 P2 F6 90.30(12) 2_656 . ?
F7 P2 F6 90.38(13) . . ?
F6 P2 F6 89.5(2) 2_656 . ?
F7 P2 F5 89.56(12) 2_656 2_656 ?
F7 P2 F5 89.76(12) . 2_656 ?
F6 P2 F5 90.42(13) 2_656 2_656 ?
F6 P2 F5 179.81(16) . 2_656 ?
F7 P2 F5 89.76(12) 2_656 . ?
F7 P2 F5 89.56(12) . . ?
F6 P2 F5 179.81(16) 2_656 . ?
F6 P2 F5 90.42(13) . . ?
F5 P2 F5 89.7(2) 2_656 . ?
C9 N1 C3 112.0(3) . . ?
C9 N1 C1 112.6(3) . . ?
C3 N1 C1 109.4(3) . . ?
C9 N1 Cu1 109.4(2) . . ?
C3 N1 Cu1 106.0(2) . . ?
C1 N1 Cu1 107.19(19) . . ?
C21 N2 C2 116.7(2) . . ?
C21 N2 C15 114.6(3) . . ?
C2 N2 C15 114.9(2) . . ?
C8 N3 C4 119.3(3) . . ?
C8 N3 Cu1 127.7(2) . . ?
C4 N3 Cu1 112.9(2) . . ?
C10 N4 C14 119.3(3) . . ?
C10 N4 Cu1 114.7(2) . . ?
C14 N4 Cu1 126.0(2) . . ?
C20 N5 C16 119.0(3) . . ?
C20 N5 Cu1 124.5(2) . . ?
C16 N5 Cu1 116.5(2) . . ?
N1 C1 C2 114.3(3) . . ?
N1 C1 H1B 108.7 . . ?
C2 C1 H1B 108.7 . . ?
N1 C1 H1A 108.7 . . ?
C2 C1 H1A 108.7 . . ?
H1B C1 H1A 107.6 . . ?
N2 C2 C1 111.6(3) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 108.8(3) . . ?
N1 C3 H3A 109.9 . . ?
C4 C3 H3A 109.9 . . ?
N1 C3 H3B 109.9 . . ?
C4 C3 H3B 109.9 . . ?
H3A C3 H3B 108.3 . . ?
N3 C4 C5 120.9(3) . . ?
N3 C4 C3 115.1(3) . . ?
C5 C4 C3 124.0(3) . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.3(3) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C6 C7 C8 118.9(3) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
N3 C8 C7 122.3(3) . . ?
N3 C8 H8 118.9 . . ?
C7 C8 H8 118.9 . . ?
N1 C9 C10 111.4(3) . . ?
N1 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
N1 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N4 C10 C11 121.4(3) . . ?
N4 C10 C9 115.8(3) . . ?
C11 C10 C9 122.7(3) . . ?
C12 C11 C10 119.3(4) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 119.4(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 119.3(4) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N4 C14 C13 121.4(4) . . ?
N4 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
N2 C15 C16 112.4(3) . . ?
N2 C15 H15A 109.1 . . ?
C16 C15 H15A 109.1 . . ?
N2 C15 H15B 109.1 . . ?
C16 C15 H15B 109.1 . . ?
H15A C15 H15B 107.9 . . ?
N5 C16 C17 121.2(3) . . ?
N5 C16 C15 118.2(3) . . ?
C17 C16 C15 120.7(3) . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 118.8(3) . . ?
C17 C18 H18 120.6 . . ?
C19 C18 H18 120.6 . . ?
C20 C19 C18 118.4(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
N5 C20 C19 122.7(3) . . ?
N5 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C26 C21 C22 116.8(3) . . ?
C26 C21 N2 120.9(3) . . ?
C22 C21 N2 122.3(3) . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.7(3) . . ?
C22 C23 H23 119.1 . . ?
C24 C23 H23 119.1 . . ?
C25 C24 C23 117.7(3) . . ?
C25 C24 H24 121.1 . . ?
C23 C24 H24 121.1 . . ?
C24 C25 C26 121.2(4) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?

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
C9 N1 C1 C2 84.9(3) . . . . ?
C3 N1 C1 C2 -149.9(3) . . . . ?
Cu1 N1 C1 C2 -35.4(3) . . . . ?
C21 N2 C2 C1 77.1(3) . . . . ?
C15 N2 C2 C1 -144.5(3) . . . . ?
N1 C1 C2 N2 65.2(3) . . . . ?
C9 N1 C3 C4 -159.9(3) . . . . ?
C1 N1 C3 C4 74.6(3) . . . . ?
Cu1 N1 C3 C4 -40.6(3) . . . . ?
C8 N3 C4 C5 -1.0(5) . . . . ?
Cu1 N3 C4 C5 175.9(2) . . . . ?
C8 N3 C4 C3 176.7(3) . . . . ?
Cu1 N3 C4 C3 -6.4(3) . . . . ?
N1 C3 C4 N3 32.0(4) . . . . ?
N1 C3 C4 C5 -150.3(3) . . . . ?
N3 C4 C5 C6 1.9(5) . . . . ?
C3 C4 C5 C6 -175.7(3) . . . . ?
C4 C5 C6 C7 -0.6(5) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C4 N3 C8 C7 -1.1(5) . . . . ?
Cu1 N3 C8 C7 -177.5(3) . . . . ?
C6 C7 C8 N3 2.4(5) . . . . ?
C3 N1 C9 C10 141.7(3) . . . . ?
C1 N1 C9 C10 -94.6(3) . . . . ?
Cu1 N1 C9 C10 24.5(4) . . . . ?
C14 N4 C10 C11 2.3(5) . . . . ?
Cu1 N4 C10 C11 -176.1(3) . . . . ?
C14 N4 C10 C9 -173.6(3) . . . . ?
Cu1 N4 C10 C9 8.0(4) . . . . ?
N1 C9 C10 N4 -21.9(4) . . . . ?
N1 C9 C10 C11 162.2(3) . . . . ?
N4 C10 C11 C12 -1.5(6) . . . . ?
C9 C10 C11 C12 174.1(4) . . . . ?
C10 C11 C12 C13 0.1(6) . . . . ?
C11 C12 C13 C14 0.5(6) . . . . ?
C10 N4 C14 C13 -1.7(5) . . . . ?
Cu1 N4 C14 C13 176.5(3) . . . . ?
C12 C13 C14 N4 0.4(6) . . . . ?
C21 N2 C15 C16 -80.4(3) . . . . ?
C2 N2 C15 C16 140.4(3) . . . . ?
C20 N5 C16 C17 -0.7(4) . . . . ?
Cu1 N5 C16 C17 177.9(2) . . . . ?
C20 N5 C16 C15 177.8(3) . . . . ?
Cu1 N5 C16 C15 -3.6(3) . . . . ?
N2 C15 C16 N5 -36.1(4) . . . . ?
N2 C15 C16 C17 142.4(3) . . . . ?
N5 C16 C17 C18 1.3(5) . . . . ?
C15 C16 C17 C18 -177.2(3) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C16 N5 C20 C19 -0.9(5) . . . . ?
Cu1 N5 C20 C19 -179.4(3) . . . . ?
C18 C19 C20 N5 1.9(5) . . . . ?
C2 N2 C21 C26 175.1(3) . . . . ?
C15 N2 C21 C26 36.5(4) . . . . ?
C2 N2 C21 C22 -4.6(4) . . . . ?
C15 N2 C21 C22 -143.1(3) . . . . ?
C26 C21 C22 C23 0.3(5) . . . . ?
N2 C21 C22 C23 -180.0(3) . . . . ?
C21 C22 C23 C24 0.1(6) . . . . ?
C22 C23 C24 C25 0.0(6) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
C24 C25 C26 C21 1.0(7) . . . . ?
C22 C21 C26 C25 -0.9(6) . . . . ?
N2 C21 C26 C25 179.5(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_PhTQEN-Cu(ClO4)2-210622
_database_code_depnum_ccdc_archive 'CCDC 2375993'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C40 H38 Cl3 Cu N6 Na O13'
_chemical_formula_moiety         'C40 H38 Cl3 Cu N6 Na O13'
_chemical_formula_weight         1003.67
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.7240(19)
_cell_length_b                   13.815(3)
_cell_length_c                   15.435(3)
_cell_angle_alpha                84.3269(10)
_cell_angle_beta                 74.387(8)
_cell_angle_gamma                71.884(6)
_cell_volume                     2092.9(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7444
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      31.20
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1030.00
_exptl_absorpt_coefficient_mu    0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_T_max  0.953

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            17126
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             9180
_reflns_number_gt                7903
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0546
_refine_ls_wR_factor_ref         0.1631
_refine_ls_wR_factor_gt          0.1539
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         9180
_refine_ls_number_parameters     578
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1082P)²+1.5517P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.21
_refine_diff_density_min         -0.89
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Na Na 0.0362 0.0249
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.77932(3) 0.31194(2) 0.72302(2) 0.02000(11) Uani 1 1 d . . . . .
Cl1 Cl 0.34751(8) 0.21523(7) 0.71111(5) 0.0413(2) Uani 1 1 d . . . . .
Cl2 Cl 0.15426(9) -0.12320(7) 0.86506(7) 0.0495(2) Uani 1 1 d . . . . .
Cl3 Cl 0.64692(8) -0.09378(6) 0.82220(6) 0.04185(19) Uani 1 1 d . . . . .
Na1 Na 0.34407(15) 0.01115(13) 0.85821(10) 0.0539(4) Uani 1 1 d . . . . .
O1 O 0.2426(3) 0.30583(19) 0.70069(18) 0.0512(6) Uani 1 1 d . . . . .
O2 O 0.4239(7) 0.2314(4) 0.7650(4) 0.152(3) Uani 1 1 d . . . . .
O3 O 0.4317(5) 0.1884(4) 0.6248(3) 0.133(2) Uani 1 1 d . . . . .
O4 O 0.2883(3) 0.1365(2) 0.7507(2) 0.0614(8) Uani 1 1 d . . . . .
O5 O 0.2212(3) -0.0687(3) 0.7905(2) 0.0747(9) Uani 1 1 d . . . . .
O6 O 0.0335(4) -0.0411(3) 0.9027(4) 0.1183(19) Uani 1 1 d . . . . .
O7 O 0.2372(4) -0.1462(3) 0.9271(2) 0.0754(9) Uani 1 1 d . . . . .
O8 O 0.1393(9) -0.2110(4) 0.8448(8) 0.240(5) Uani 1 1 d . . . . .
O9 O 0.5554(3) -0.1419(3) 0.8039(2) 0.0691(9) Uani 1 1 d . . . . .
O10 O 0.7259(3) -0.1618(2) 0.8776(2) 0.0646(8) Uani 1 1 d . . . . .
O11 O 0.5655(3) -0.0035(2) 0.8730(2) 0.0589(7) Uani 1 1 d . . . . .
O12 O 0.7331(4) -0.0682(3) 0.7420(2) 0.0773(10) Uani 1 1 d . . . . .
O13 O 0.2042(3) 0.0827(3) 0.9859(2) 0.0717(9) Uani 1 1 d . . . . .
N1 N 0.8601(2) 0.18455(16) 0.79124(15) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.9297(2) 0.24765(16) 0.61299(14) 0.0223(4) Uani 1 1 d . . . . .
N3 N 0.6270(2) 0.32860(16) 0.83652(14) 0.0230(4) Uani 1 1 d . . . . .
N4 N 0.9030(2) 0.37793(16) 0.78977(14) 0.0231(4) Uani 1 1 d . . . . .
N5 N 0.7231(2) 0.41112(15) 0.62405(14) 0.0200(4) Uani 1 1 d . . . . .
N6 N 0.7216(4) -0.2196(4) 0.5579(3) 0.0838(14) Uani 1 1 d . . . . .
C1 C 0.9648(3) 0.1127(2) 0.72335(19) 0.0300(6) Uani 1 1 d . . . . .
H1A H 0.921351 0.074721 0.695513 0.036 Uiso 1 1 calc R U . . .
H1B H 1.030468 0.062954 0.752574 0.036 Uiso 1 1 calc R U . . .
C2 C 1.0369(3) 0.1743(2) 0.65222(19) 0.0278(5) Uani 1 1 d . . . . .
H2A H 1.082104 0.211364 0.679419 0.033 Uiso 1 1 calc R U . . .
H2B H 1.106201 0.129182 0.605074 0.033 Uiso 1 1 calc R U . . .
C3 C 0.7405(3) 0.14807(19) 0.83533(19) 0.0283(5) Uani 1 1 d . . . . .
H3A H 0.762266 0.096603 0.882674 0.034 Uiso 1 1 calc R U . . .
H3B H 0.715193 0.116375 0.790434 0.034 Uiso 1 1 calc R U . . .
C4 C 0.6244(3) 0.2392(2) 0.87627(18) 0.0262(5) Uani 1 1 d . . . . .
C5 C 0.5211(3) 0.2282(2) 0.95153(19) 0.0322(6) Uani 1 1 d . . . . .
H5 H 0.523235 0.163146 0.978814 0.039 Uiso 1 1 calc R U . . .
C6 C 0.4179(3) 0.3126(2) 0.98449(19) 0.0335(6) Uani 1 1 d . . . . .
H6 H 0.344743 0.306168 1.033269 0.040 Uiso 1 1 calc R U . . .
C7 C 0.3183(3) 0.5013(3) 0.97967(19) 0.0347(6) Uani 1 1 d . . . . .
H7 H 0.243266 0.498488 1.028432 0.042 Uiso 1 1 calc R U . . .
C8 C 0.3279(3) 0.5931(2) 0.9423(2) 0.0349(6) Uani 1 1 d . . . . .
H8 H 0.258039 0.653519 0.964207 0.042 Uiso 1 1 calc R U . . .
C9 C 0.4394(3) 0.5998(2) 0.87185(19) 0.0303(6) Uani 1 1 d . . . . .
H9 H 0.446035 0.664606 0.847869 0.036 Uiso 1 1 calc R U . . .
C10 C 0.5392(3) 0.5128(2) 0.83748(17) 0.0260(5) Uani 1 1 d . . . . .
H10 H 0.614933 0.517580 0.790160 0.031 Uiso 1 1 calc R U . . .
C11 C 0.5291(3) 0.4159(2) 0.87254(16) 0.0228(5) Uani 1 1 d . . . . .
C12 C 0.4194(3) 0.4098(2) 0.94630(17) 0.0275(5) Uani 1 1 d . . . . .
C13 C 0.9196(3) 0.2089(2) 0.85961(18) 0.0286(5) Uani 1 1 d . . . . .
H13A H 1.004309 0.153696 0.860275 0.034 Uiso 1 1 calc R U . . .
H13B H 0.855872 0.208453 0.919391 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9515(3) 0.3092(2) 0.84727(17) 0.0250(5) Uani 1 1 d . . . . .
C15 C 1.0304(3) 0.3246(2) 0.90222(19) 0.0320(6) Uani 1 1 d . . . . .
H15 H 1.063668 0.272440 0.942435 0.038 Uiso 1 1 calc R U . . .
C16 C 1.0575(3) 0.4147(2) 0.8964(2) 0.0344(6) Uani 1 1 d . . . . .
H16 H 1.111672 0.425645 0.931917 0.041 Uiso 1 1 calc R U . . .
C17 C 1.0266(3) 0.5901(2) 0.8306(2) 0.0356(6) Uani 1 1 d . . . . .
H17 H 1.078785 0.604529 0.865791 0.043 Uiso 1 1 calc R U . . .
C18 C 0.9731(3) 0.6628(2) 0.7740(2) 0.0400(7) Uani 1 1 d . . . . .
H18 H 0.988747 0.727338 0.769394 0.048 Uiso 1 1 calc R U . . .
C19 C 0.8944(3) 0.6431(2) 0.7219(2) 0.0349(6) Uani 1 1 d . . . . .
H19 H 0.855670 0.694707 0.683290 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8735(3) 0.5488(2) 0.72701(18) 0.0276(5) Uani 1 1 d . . . . .
H20 H 0.821122 0.536018 0.691083 0.033 Uiso 1 1 calc R U . . .
C21 C 0.9282(3) 0.4715(2) 0.78439(18) 0.0253(5) Uani 1 1 d . . . . .
C22 C 1.0056(3) 0.4922(2) 0.83794(19) 0.0296(6) Uani 1 1 d . . . . .
C23 C 0.9651(3) 0.34030(19) 0.57001(17) 0.0238(5) Uani 1 1 d . . . . .
H23A H 1.028627 0.324160 0.509936 0.029 Uiso 1 1 calc R U . . .
H23B H 1.008512 0.366775 0.607573 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8339(3) 0.41807(18) 0.56159(16) 0.0217(5) Uani 1 1 d . . . . .
C25 C 0.8314(3) 0.4941(2) 0.49413(18) 0.0271(5) Uani 1 1 d . . . . .
H25 H 0.911555 0.493764 0.448856 0.033 Uiso 1 1 calc R U . . .
C26 C 0.7124(3) 0.5686(2) 0.49418(18) 0.0293(6) Uani 1 1 d . . . . .
H26 H 0.710750 0.624403 0.452852 0.035 Uiso 1 1 calc R U . . .
C27 C 0.4636(3) 0.6327(2) 0.5566(2) 0.0346(6) Uani 1 1 d . . . . .
H27 H 0.458010 0.690609 0.517576 0.042 Uiso 1 1 calc R U . . .
C28 C 0.3490(3) 0.6180(2) 0.6126(2) 0.0364(6) Uani 1 1 d . . . . .
H28 H 0.263778 0.667374 0.614460 0.044 Uiso 1 1 calc R U . . .
C29 C 0.3560(3) 0.5293(2) 0.6682(2) 0.0322(6) Uani 1 1 d . . . . .
H29 H 0.274561 0.517854 0.704011 0.039 Uiso 1 1 calc R U . . .
C30 C 0.4784(3) 0.4597(2) 0.67118(17) 0.0246(5) Uani 1 1 d . . . . .
H30 H 0.481696 0.400681 0.708805 0.030 Uiso 1 1 calc R U . . .
C31 C 0.5993(3) 0.47701(18) 0.61752(16) 0.0217(5) Uani 1 1 d . . . . .
C32 C 0.5919(3) 0.56138(19) 0.55655(18) 0.0262(5) Uani 1 1 d . . . . .
C33 C 0.8919(3) 0.19553(18) 0.54958(17) 0.0228(5) Uani 1 1 d . . . . .
C34 C 0.9815(3) 0.1664(2) 0.46613(19) 0.0288(5) Uani 1 1 d . . . . .
H34 H 1.066735 0.179508 0.450684 0.035 Uiso 1 1 calc R U . . .
C35 C 0.9466(3) 0.1184(2) 0.4057(2) 0.0340(6) Uani 1 1 d . . . . .
H35 H 1.006705 0.100579 0.348113 0.041 Uiso 1 1 calc R U . . .
C36 C 0.8238(3) 0.0962(2) 0.4291(2) 0.0346(6) Uani 1 1 d . . . . .
H36 H 0.799708 0.063295 0.387646 0.042 Uiso 1 1 calc R U . . .
C37 C 0.7365(3) 0.1226(2) 0.5134(2) 0.0338(6) Uani 1 1 d . . . . .
H37 H 0.653729 0.105703 0.530340 0.041 Uiso 1 1 calc R U . . .
C38 C 0.7695(3) 0.1736(2) 0.57339(18) 0.0269(5) Uani 1 1 d . . . . .
H38 H 0.708271 0.193331 0.630315 0.032 Uiso 1 1 calc R U . . .
C39 C 0.6238(4) -0.1614(4) 0.5831(3) 0.0654(12) Uani 1 1 d . . . . .
C40 C 0.4976(6) -0.0826(6) 0.6128(4) 0.095(2) Uani 1 1 d . . . . .
H40A H 0.512798 -0.029584 0.642888 0.114 Uiso 1 1 calc R U . . .
H40B H 0.431985 -0.111856 0.655023 0.114 Uiso 1 1 calc R U . . .
H40C H 0.462135 -0.052777 0.560827 0.114 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N3 2.024(2) . ?
Cu1 N1 2.033(2) . ?
Cu1 N5 2.035(2) . ?
Cu1 N2 2.051(2) . ?
Cu1 N4 2.307(2) . ?
Cl1 O2 1.389(4) . ?
Cl1 O3 1.404(4) . ?
Cl1 O1 1.428(3) . ?
Cl1 O4 1.431(3) . ?
Cl2 O8 1.349(5) . ?
Cl2 O7 1.425(3) . ?
Cl2 O6 1.454(4) . ?
Cl2 O5 1.458(3) . ?
Cl2 Na1 3.130(2) . ?
Cl3 O12 1.419(3) . ?
Cl3 O10 1.438(3) . ?
Cl3 O9 1.440(3) . ?
Cl3 O11 1.442(3) . ?
Cl3 Na1 3.0362(17) . ?
Na1 O13 2.233(3) . ?
Na1 O4 2.331(3) . ?
Na1 O11 2.391(3) . ?
Na1 O5 2.433(4) . ?
Na1 O9 2.580(4) . ?
Na1 O7 2.759(4) . ?
N1 C13 1.483(3) . ?
N1 C1 1.491(3) . ?
N1 C3 1.493(3) . ?
N2 C33 1.475(3) . ?
N2 C23 1.490(3) . ?
N2 C2 1.498(3) . ?
N3 C4 1.328(3) . ?
N3 C11 1.377(3) . ?
N4 C14 1.317(3) . ?
N4 C21 1.391(3) . ?
N5 C24 1.336(3) . ?
N5 C31 1.380(3) . ?
N6 C39 1.103(6) . ?
C1 C2 1.515(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.515(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.406(4) . ?
C5 C6 1.362(4) . ?
C5 H5 0.9500 . ?
C6 C12 1.415(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(5) . ?
C7 C12 1.420(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.403(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.376(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.417(4) . ?
C13 C14 1.510(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.419(4) . ?
C15 C16 1.353(4) . ?
C15 H15 0.9500 . ?
C16 C22 1.407(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.356(5) . ?
C17 C22 1.429(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.408(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.405(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(4) . ?
C23 C24 1.510(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.403(3) . ?
C25 C26 1.368(4) . ?
C25 H25 0.9500 . ?
C26 C32 1.414(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.359(5) . ?
C27 C32 1.420(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.419(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.414(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.420(3) . ?
C33 C38 1.384(4) . ?
C33 C34 1.393(4) . ?
C34 C35 1.383(4) . ?
C34 H34 0.9500 . ?
C35 C36 1.390(4) . ?
C35 H35 0.9500 . ?
C36 C37 1.389(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(4) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.440(7) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
N3 Cu1 N1 80.99(9) . . ?
N3 Cu1 N5 111.73(8) . . ?
N1 Cu1 N5 163.22(9) . . ?
N3 Cu1 N2 161.33(9) . . ?
N1 Cu1 N2 85.67(9) . . ?
N5 Cu1 N2 79.29(8) . . ?
N3 Cu1 N4 92.05(8) . . ?
N1 Cu1 N4 81.65(8) . . ?
N5 Cu1 N4 107.86(8) . . ?
N2 Cu1 N4 98.91(8) . . ?
O2 Cl1 O3 109.0(4) . . ?
O2 Cl1 O1 111.4(3) . . ?
O3 Cl1 O1 106.8(2) . . ?
O2 Cl1 O4 109.4(2) . . ?
O3 Cl1 O4 111.0(3) . . ?
O1 Cl1 O4 109.33(16) . . ?
O8 Cl2 O7 108.1(3) . . ?
O8 Cl2 O6 118.6(5) . . ?
O7 Cl2 O6 107.4(3) . . ?
O8 Cl2 O5 116.4(5) . . ?
O7 Cl2 O5 105.3(2) . . ?
O6 Cl2 O5 100.0(2) . . ?
O8 Cl2 Na1 149.0(4) . . ?
O7 Cl2 Na1 61.81(15) . . ?
O6 Cl2 Na1 92.2(2) . . ?
O5 Cl2 Na1 48.87(16) . . ?
O12 Cl3 O10 110.3(2) . . ?
O12 Cl3 O9 111.9(2) . . ?
O10 Cl3 O9 108.5(2) . . ?
O12 Cl3 O11 110.4(2) . . ?
O10 Cl3 O11 108.20(19) . . ?
O9 Cl3 O11 107.37(18) . . ?
O12 Cl3 Na1 118.52(18) . . ?
O10 Cl3 Na1 130.89(15) . . ?
O9 Cl3 Na1 57.99(14) . . ?
O11 Cl3 Na1 50.40(12) . . ?
O13 Na1 O4 102.50(14) . . ?
O13 Na1 O11 104.53(13) . . ?
O4 Na1 O11 109.46(12) . . ?
O13 Na1 O5 107.76(14) . . ?
O4 Na1 O5 81.23(12) . . ?
O11 Na1 O5 142.73(13) . . ?
O13 Na1 O9 139.98(14) . . ?
O4 Na1 O9 116.53(13) . . ?
O11 Na1 O9 55.55(10) . . ?
O5 Na1 O9 87.46(12) . . ?
O13 Na1 O7 80.91(13) . . ?
O4 Na1 O7 130.54(12) . . ?
O11 Na1 O7 117.40(12) . . ?
O5 Na1 O7 51.94(10) . . ?
O9 Na1 O7 80.35(12) . . ?
O13 Na1 Cl3 127.39(11) . . ?
O4 Na1 Cl3 112.69(10) . . ?
O11 Na1 Cl3 27.69(7) . . ?
O5 Na1 Cl3 115.04(10) . . ?
O9 Na1 Cl3 28.25(7) . . ?
O7 Na1 Cl3 102.22(10) . . ?
O13 Na1 Cl2 88.41(11) . . ?
O4 Na1 Cl2 103.55(9) . . ?
O11 Na1 Cl2 140.56(10) . . ?
O5 Na1 Cl2 26.83(8) . . ?
O9 Na1 Cl2 90.67(9) . . ?
O7 Na1 Cl2 27.09(7) . . ?
Cl3 Na1 Cl2 117.94(6) . . ?
Cl1 O4 Na1 131.02(18) . . ?
Cl2 O5 Na1 104.30(19) . . ?
Cl2 O7 Na1 91.10(15) . . ?
Cl3 O9 Na1 93.76(16) . . ?
Cl3 O11 Na1 101.91(15) . . ?
C13 N1 C1 111.3(2) . . ?
C13 N1 C3 110.7(2) . . ?
C1 N1 C3 113.3(2) . . ?
C13 N1 Cu1 111.23(16) . . ?
C1 N1 Cu1 107.04(16) . . ?
C3 N1 Cu1 102.99(15) . . ?
C33 N2 C23 110.69(19) . . ?
C33 N2 C2 110.47(19) . . ?
C23 N2 C2 114.5(2) . . ?
C33 N2 Cu1 116.84(15) . . ?
C23 N2 Cu1 99.81(14) . . ?
C2 N2 Cu1 104.22(15) . . ?
C4 N3 C11 119.4(2) . . ?
C4 N3 Cu1 111.35(17) . . ?
C11 N3 Cu1 129.18(17) . . ?
C14 N4 C21 117.9(2) . . ?
C14 N4 Cu1 107.98(17) . . ?
C21 N4 Cu1 134.03(17) . . ?
C24 N5 C31 118.2(2) . . ?
C24 N5 Cu1 109.31(16) . . ?
C31 N5 Cu1 131.91(17) . . ?
N1 C1 C2 108.1(2) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 106.1(2) . . ?
N2 C2 H2A 110.5 . . ?
C1 C2 H2A 110.5 . . ?
N2 C2 H2B 110.5 . . ?
C1 C2 H2B 110.5 . . ?
H2A C2 H2B 108.7 . . ?
N1 C3 C4 107.8(2) . . ?
N1 C3 H3A 110.1 . . ?
C4 C3 H3A 110.1 . . ?
N1 C3 H3B 110.1 . . ?
C4 C3 H3B 110.1 . . ?
H3A C3 H3B 108.5 . . ?
N3 C4 C5 123.0(3) . . ?
N3 C4 C3 115.8(2) . . ?
C5 C4 C3 121.2(2) . . ?
C6 C5 C4 118.6(3) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C12 120.2(3) . . ?
C5 C6 H6 119.9 . . ?
C12 C6 H6 119.9 . . ?
C8 C7 C12 120.5(3) . . ?
C8 C7 H7 119.7 . . ?
C12 C7 H7 119.7 . . ?
C7 C8 C9 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C10 C9 C8 120.1(3) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
N3 C11 C12 120.3(2) . . ?
N3 C11 C10 120.2(2) . . ?
C12 C11 C10 119.5(2) . . ?
C6 C12 C11 118.2(2) . . ?
C6 C12 C7 123.2(3) . . ?
C11 C12 C7 118.6(3) . . ?
N1 C13 C14 116.4(2) . . ?
N1 C13 H13A 108.2 . . ?
C14 C13 H13A 108.2 . . ?
N1 C13 H13B 108.2 . . ?
C14 C13 H13B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
N4 C14 C15 123.6(3) . . ?
N4 C14 C13 119.8(2) . . ?
C15 C14 C13 116.5(2) . . ?
C16 C15 C14 119.0(3) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C22 120.1(3) . . ?
C15 C16 H16 120.0 . . ?
C22 C16 H16 120.0 . . ?
C18 C17 C22 120.9(3) . . ?
C18 C17 H17 119.6 . . ?
C22 C17 H17 119.6 . . ?
C17 C18 C19 120.3(3) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.1(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 121.1(3) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N4 C21 C20 120.0(2) . . ?
N4 C21 C22 121.4(2) . . ?
C20 C21 C22 118.6(2) . . ?
C16 C22 C21 118.0(3) . . ?
C16 C22 C17 123.0(3) . . ?
C21 C22 C17 118.9(3) . . ?
N2 C23 C24 106.66(19) . . ?
N2 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
N2 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
N5 C24 C25 123.1(2) . . ?
N5 C24 C23 115.5(2) . . ?
C25 C24 C23 121.4(2) . . ?
C26 C25 C24 119.4(2) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C32 119.1(2) . . ?
C25 C26 H26 120.4 . . ?
C32 C26 H26 120.4 . . ?
C28 C27 C32 120.1(3) . . ?
C28 C27 H27 120.0 . . ?
C32 C27 H27 120.0 . . ?
C27 C28 C29 120.2(3) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 121.3(3) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 119.1(3) . . ?
C29 C30 H30 120.4 . . ?
C31 C30 H30 120.4 . . ?
N5 C31 C30 119.8(2) . . ?
N5 C31 C32 120.7(2) . . ?
C30 C31 C32 119.6(2) . . ?
C26 C32 C31 118.5(2) . . ?
C26 C32 C27 122.0(3) . . ?
C31 C32 C27 119.4(3) . . ?
C38 C33 C34 120.1(2) . . ?
C38 C33 N2 120.4(2) . . ?
C34 C33 N2 119.6(2) . . ?
C35 C34 C33 120.1(3) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C34 C35 C36 120.1(3) . . ?
C34 C35 H35 119.9 . . ?
C36 C35 H35 119.9 . . ?
C37 C36 C35 119.6(3) . . ?
C37 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
C36 C37 C38 120.4(3) . . ?
C36 C37 H37 119.8 . . ?
C38 C37 H37 119.8 . . ?
C33 C38 C37 119.6(3) . . ?
C33 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
N6 C39 C40 177.6(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
O2 Cl1 O4 Na1 -18.8(5) . . . . ?
O3 Cl1 O4 Na1 101.5(3) . . . . ?
O1 Cl1 O4 Na1 -140.9(2) . . . . ?
O8 Cl2 O5 Na1 -146.8(3) . . . . ?
O7 Cl2 O5 Na1 -27.2(2) . . . . ?
O6 Cl2 O5 Na1 84.1(3) . . . . ?
O8 Cl2 O7 Na1 148.0(5) . . . . ?
O6 Cl2 O7 Na1 -82.9(2) . . . . ?
O5 Cl2 O7 Na1 23.0(2) . . . . ?
O12 Cl3 O9 Na1 -110.8(2) . . . . ?
O10 Cl3 O9 Na1 127.23(17) . . . . ?
O11 Cl3 O9 Na1 10.5(2) . . . . ?
O12 Cl3 O11 Na1 110.7(2) . . . . ?
O10 Cl3 O11 Na1 -128.48(17) . . . . ?
O9 Cl3 O11 Na1 -11.6(2) . . . . ?
C13 N1 C1 C2 -84.0(3) . . . . ?
C3 N1 C1 C2 150.5(2) . . . . ?
Cu1 N1 C1 C2 37.7(2) . . . . ?
C33 N2 C2 C1 -77.4(3) . . . . ?
C23 N2 C2 C1 156.8(2) . . . . ?
Cu1 N2 C2 C1 48.9(2) . . . . ?
N1 C1 C2 N2 -59.0(3) . . . . ?
C13 N1 C3 C4 73.5(3) . . . . ?
C1 N1 C3 C4 -160.7(2) . . . . ?
Cu1 N1 C3 C4 -45.4(2) . . . . ?
C11 N3 C4 C5 3.7(4) . . . . ?
Cu1 N3 C4 C5 -173.8(2) . . . . ?
C11 N3 C4 C3 -176.5(2) . . . . ?
Cu1 N3 C4 C3 6.0(3) . . . . ?
N1 C3 C4 N3 27.5(3) . . . . ?
N1 C3 C4 C5 -152.7(2) . . . . ?
N3 C4 C5 C6 0.9(4) . . . . ?
C3 C4 C5 C6 -178.8(3) . . . . ?
C4 C5 C6 C12 -3.3(4) . . . . ?
C12 C7 C8 C9 -1.8(4) . . . . ?
C7 C8 C9 C10 2.1(4) . . . . ?
C8 C9 C10 C11 0.5(4) . . . . ?
C4 N3 C11 C12 -5.9(4) . . . . ?
Cu1 N3 C11 C12 171.14(18) . . . . ?
C4 N3 C11 C10 172.6(2) . . . . ?
Cu1 N3 C11 C10 -10.4(4) . . . . ?
C9 C10 C11 N3 178.2(2) . . . . ?
C9 C10 C11 C12 -3.3(4) . . . . ?
C5 C6 C12 C11 1.2(4) . . . . ?
C5 C6 C12 C7 -177.3(3) . . . . ?
N3 C11 C12 C6 3.5(4) . . . . ?
C10 C11 C12 C6 -175.0(2) . . . . ?
N3 C11 C12 C7 -178.0(2) . . . . ?
C10 C11 C12 C7 3.6(4) . . . . ?
C8 C7 C12 C6 177.4(3) . . . . ?
C8 C7 C12 C11 -1.0(4) . . . . ?
C1 N1 C13 C14 100.1(3) . . . . ?
C3 N1 C13 C14 -133.0(2) . . . . ?
Cu1 N1 C13 C14 -19.2(3) . . . . ?
C21 N4 C14 C15 -1.5(4) . . . . ?
Cu1 N4 C14 C15 -178.5(2) . . . . ?
C21 N4 C14 C13 176.3(2) . . . . ?
Cu1 N4 C14 C13 -0.8(3) . . . . ?
N1 C13 C14 N4 13.2(4) . . . . ?
N1 C13 C14 C15 -168.9(2) . . . . ?
N4 C14 C15 C16 0.4(4) . . . . ?
C13 C14 C15 C16 -177.4(3) . . . . ?
C14 C15 C16 C22 1.2(4) . . . . ?
C22 C17 C18 C19 0.6(5) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C19 C20 C21 0.8(4) . . . . ?
C14 N4 C21 C20 -177.2(2) . . . . ?
Cu1 N4 C21 C20 -1.1(4) . . . . ?
C14 N4 C21 C22 1.0(4) . . . . ?
Cu1 N4 C21 C22 177.07(18) . . . . ?
C19 C20 C21 N4 178.5(2) . . . . ?
C19 C20 C21 C22 0.3(4) . . . . ?
C15 C16 C22 C21 -1.7(4) . . . . ?
C15 C16 C22 C17 178.0(3) . . . . ?
N4 C21 C22 C16 0.6(4) . . . . ?
C20 C21 C22 C16 178.7(2) . . . . ?
N4 C21 C22 C17 -179.1(2) . . . . ?
C20 C21 C22 C17 -0.9(4) . . . . ?
C18 C17 C22 C16 -179.2(3) . . . . ?
C18 C17 C22 C21 0.5(4) . . . . ?
C33 N2 C23 C24 71.9(2) . . . . ?
C2 N2 C23 C24 -162.4(2) . . . . ?
Cu1 N2 C23 C24 -51.8(2) . . . . ?
C31 N5 C24 C25 5.2(4) . . . . ?
Cu1 N5 C24 C25 -167.2(2) . . . . ?
C31 N5 C24 C23 -177.0(2) . . . . ?
Cu1 N5 C24 C23 10.6(3) . . . . ?
N2 C23 C24 N5 29.2(3) . . . . ?
N2 C23 C24 C25 -153.0(2) . . . . ?
N5 C24 C25 C26 3.8(4) . . . . ?
C23 C24 C25 C26 -173.9(2) . . . . ?
C24 C25 C26 C32 -6.5(4) . . . . ?
C32 C27 C28 C29 -2.8(5) . . . . ?
C27 C28 C29 C30 4.1(5) . . . . ?
C28 C29 C30 C31 -0.2(4) . . . . ?
C24 N5 C31 C30 167.8(2) . . . . ?
Cu1 N5 C31 C30 -21.8(3) . . . . ?
C24 N5 C31 C32 -11.3(3) . . . . ?
Cu1 N5 C31 C32 159.03(19) . . . . ?
C29 C30 C31 N5 175.9(2) . . . . ?
C29 C30 C31 C32 -4.9(4) . . . . ?
C25 C26 C32 C31 0.5(4) . . . . ?
C25 C26 C32 C27 -176.1(3) . . . . ?
N5 C31 C32 C26 8.6(4) . . . . ?
C30 C31 C32 C26 -170.6(2) . . . . ?
N5 C31 C32 C27 -174.7(2) . . . . ?
C30 C31 C32 C27 6.1(4) . . . . ?
C28 C27 C32 C26 174.3(3) . . . . ?
C28 C27 C32 C31 -2.2(4) . . . . ?
C23 N2 C33 C38 -126.1(2) . . . . ?
C2 N2 C33 C38 106.1(3) . . . . ?
Cu1 N2 C33 C38 -12.8(3) . . . . ?
C23 N2 C33 C34 55.3(3) . . . . ?
C2 N2 C33 C34 -72.6(3) . . . . ?
Cu1 N2 C33 C34 168.58(19) . . . . ?
C38 C33 C34 C35 2.1(4) . . . . ?
N2 C33 C34 C35 -179.3(2) . . . . ?
C33 C34 C35 C36 -2.0(4) . . . . ?
C34 C35 C36 C37 0.0(4) . . . . ?
C35 C36 C37 C38 1.9(5) . . . . ?
C34 C33 C38 C37 -0.1(4) . . . . ?
N2 C33 C38 C37 -178.7(2) . . . . ?
C36 C37 C38 C33 -1.9(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Ph-QQP-Cu(ClO4)2-240117S
_database_code_depnum_ccdc_archive 'CCDC 2375995'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C34 H31 Cl2 Cu N5 O8'
_chemical_formula_moiety         'C34 H31 Cl2 Cu N5 O8'
_chemical_formula_weight         772.10
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
_space_group_IT_number           33
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,1/2+Z
3 1/2-X,1/2+Y,1/2+Z
4 1/2+X,1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a                   14.734(2)
_cell_length_b                   21.124(3)
_cell_length_c                   10.5506(16)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     3283.8(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11461
_cell_measurement_theta_min      1.70
_cell_measurement_theta_max      31.30
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.562
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588.00
_exptl_absorpt_coefficient_mu    0.889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_T_max  0.915

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            26183
_diffrn_reflns_av_unetI/netI     0.0347
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.563
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.800
_diffrn_reflns_point_group_measured_fraction_full 0.830
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6043
_reflns_number_gt                5533
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.544
_reflns_Friedel_fraction_max     0.597
_reflns_Friedel_fraction_full    0.652

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.1118
_refine_ls_wR_factor_gt          0.1061
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6043
_refine_ls_number_parameters     451
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0737P)²+0.7350P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.68
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 1735 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(7)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.73177(3) 0.59972(2) 0.18560(6) 0.02914(13) Uani 1 1 d . . . . .
Cl1 Cl 0.69627(7) 0.51165(5) 0.63617(10) 0.0387(2) Uani 1 1 d . . . . .
Cl2 Cl 0.54001(8) 0.78205(6) -0.17482(12) 0.0469(3) Uani 1 1 d . . . . .
O1 O 0.6300(4) 0.5519(4) 0.6010(8) 0.161(4) Uani 1 1 d . . . . .
O2 O 0.6737(3) 0.48522(16) 0.7569(3) 0.0537(9) Uani 1 1 d . . . . .
O3 O 0.7797(4) 0.5433(4) 0.6446(7) 0.119(3) Uani 1 1 d . . . . .
O4 O 0.7122(8) 0.4614(4) 0.5563(6) 0.148(4) Uani 1 1 d . . . . .
O5 O 0.5489(5) 0.7222(2) -0.2382(5) 0.104(2) Uani 1 1 d . . . . .
O6 O 0.5142(6) 0.8329(3) -0.2506(5) 0.131(3) Uani 1 1 d . . . . .
O7 O 0.6232(5) 0.7943(3) -0.1177(10) 0.148(3) Uani 1 1 d . . . . .
O8 O 0.4843(5) 0.7739(3) -0.0694(7) 0.131(3) Uani 1 1 d . . . . .
N1 N 0.7477(3) 0.6223(2) -0.0126(4) 0.0451(9) Uani 1 1 d . . . . .
N2 N 0.5904(2) 0.61355(16) 0.1525(3) 0.0348(8) Uani 1 1 d . . . . .
N3 N 0.8673(2) 0.58021(16) 0.1655(4) 0.0349(7) Uani 1 1 d . . . . .
N4 N 0.7566(2) 0.69292(15) 0.2072(4) 0.0320(8) Uani 1 1 d . . . . .
N5 N 0.6944(2) 0.51227(15) 0.2257(4) 0.0321(7) Uani 1 1 d . . . . .
C1 C 0.6563(4) 0.6102(3) -0.0648(5) 0.0551(14) Uani 1 1 d . . . . .
H1A H 0.645014 0.564052 -0.069668 0.066 Uiso 1 1 calc R U . . .
H1B H 0.651447 0.628057 -0.151317 0.066 Uiso 1 1 calc R U . . .
C2 C 0.5874(3) 0.6411(2) 0.0216(4) 0.0447(11) Uani 1 1 d . . . . .
H2A H 0.599612 0.687096 0.026202 0.054 Uiso 1 1 calc R U . . .
H2B H 0.525835 0.635218 -0.014225 0.054 Uiso 1 1 calc R U . . .
C3 C 0.8204(4) 0.5788(3) -0.0557(5) 0.0542(13) Uani 1 1 d . . . . .
H3A H 0.846182 0.593863 -0.136924 0.065 Uiso 1 1 calc R U . . .
H3B H 0.795354 0.535820 -0.068972 0.065 Uiso 1 1 calc R U . . .
C4 C 0.8936(3) 0.5770(2) 0.0449(4) 0.0413(10) Uani 1 1 d . . . . .
C5 C 0.9856(3) 0.5723(2) 0.0099(5) 0.0489(12) Uani 1 1 d . . . . .
H5 H 1.002032 0.569352 -0.076974 0.059 Uiso 1 1 calc R U . . .
C6 C 1.0505(3) 0.5722(2) 0.1008(5) 0.0485(12) Uani 1 1 d . . . . .
H6 H 1.112781 0.569746 0.077816 0.058 Uiso 1 1 calc R U . . .
C7 C 1.0893(3) 0.5780(2) 0.3304(6) 0.0455(11) Uani 1 1 d . . . . .
H7 H 1.152360 0.575253 0.312381 0.055 Uiso 1 1 calc R U . . .
C8 C 1.0612(3) 0.5843(2) 0.4532(6) 0.0484(12) Uani 1 1 d . . . . .
H8 H 1.104703 0.587569 0.519298 0.058 Uiso 1 1 calc R U . . .
C9 C 0.9681(3) 0.5858(2) 0.4822(5) 0.0406(10) Uani 1 1 d . . . . .
H9 H 0.949304 0.589199 0.568045 0.049 Uiso 1 1 calc R U . . .
C10 C 0.9043(3) 0.5826(2) 0.3881(4) 0.0360(9) Uani 1 1 d . . . . .
H10 H 0.841588 0.582776 0.409291 0.043 Uiso 1 1 calc R U . . .
C11 C 0.9314(3) 0.57892(18) 0.2585(4) 0.0318(8) Uani 1 1 d . . . . .
C12 C 1.0256(3) 0.57554(19) 0.2288(5) 0.0398(10) Uani 1 1 d . . . . .
C13 C 0.7762(4) 0.6888(3) -0.0221(5) 0.0509(13) Uani 1 1 d . . . . .
H13A H 0.736311 0.710591 -0.083647 0.061 Uiso 1 1 calc R U . . .
H13B H 0.838845 0.690170 -0.056095 0.061 Uiso 1 1 calc R U . . .
C14 C 0.7739(3) 0.7243(2) 0.1009(5) 0.0398(10) Uani 1 1 d . . . . .
C15 C 0.7927(4) 0.7899(2) 0.1050(7) 0.0553(15) Uani 1 1 d . . . . .
H15 H 0.805967 0.811766 0.028533 0.066 Uiso 1 1 calc R U . . .
C16 C 0.7922(3) 0.8218(2) 0.2153(7) 0.0556(16) Uani 1 1 d . . . . .
H16 H 0.805628 0.865795 0.216510 0.067 Uiso 1 1 calc R U . . .
C17 C 0.7685(3) 0.8194(3) 0.4499(8) 0.065(2) Uani 1 1 d . . . . .
H17 H 0.780887 0.863344 0.456868 0.078 Uiso 1 1 calc R U . . .
C18 C 0.7480(4) 0.7861(4) 0.5560(8) 0.072(2) Uani 1 1 d . . . . .
H18 H 0.746103 0.806632 0.636109 0.086 Uiso 1 1 calc R U . . .
C19 C 0.7299(4) 0.7214(3) 0.5466(6) 0.0557(15) Uani 1 1 d . . . . .
H19 H 0.714575 0.698262 0.620732 0.067 Uiso 1 1 calc R U . . .
C20 C 0.7338(3) 0.6913(2) 0.4340(5) 0.0394(10) Uani 1 1 d . . . . .
H20 H 0.722149 0.647064 0.430510 0.047 Uiso 1 1 calc R U . . .
C21 C 0.7545(3) 0.7239(2) 0.3221(5) 0.0342(9) Uani 1 1 d . . . . .
C22 C 0.7718(3) 0.7901(2) 0.3282(6) 0.0446(12) Uani 1 1 d . . . . .
C23 C 0.5471(3) 0.5494(2) 0.1533(5) 0.0454(12) Uani 1 1 d . . . . .
H23A H 0.489897 0.551626 0.202424 0.055 Uiso 1 1 calc R U . . .
H23B H 0.531340 0.537569 0.065226 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6059(3) 0.49914(18) 0.2086(4) 0.0366(9) Uani 1 1 d . . . . .
C25 C 0.5709(3) 0.4394(2) 0.2380(5) 0.0436(10) Uani 1 1 d . . . . .
H25 H 0.507828 0.431147 0.228757 0.052 Uiso 1 1 calc R U . . .
C26 C 0.6284(4) 0.3928(2) 0.2804(5) 0.0433(11) Uani 1 1 d . . . . .
H26 H 0.605575 0.351702 0.298019 0.052 Uiso 1 1 calc R U . . .
C27 C 0.7195(4) 0.4057(2) 0.2975(5) 0.0391(10) Uani 1 1 d . . . . .
H27 H 0.759956 0.374100 0.327566 0.047 Uiso 1 1 calc R U . . .
C28 C 0.7503(3) 0.4663(2) 0.2693(4) 0.0340(9) Uani 1 1 d . . . . .
H28 H 0.812715 0.475821 0.281103 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5513(3) 0.65403(18) 0.2508(4) 0.0301(8) Uani 1 1 d . . . . .
C30 C 0.5313(3) 0.71772(19) 0.2309(4) 0.0357(9) Uani 1 1 d . . . . .
H30 H 0.538571 0.735967 0.149283 0.043 Uiso 1 1 calc R U . . .
C31 C 0.5007(3) 0.7543(2) 0.3315(5) 0.0382(9) Uani 1 1 d . . . . .
H31 H 0.486832 0.797575 0.316797 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4897(3) 0.7304(2) 0.4506(5) 0.0395(9) Uani 1 1 d . . . . .
H32 H 0.470254 0.756479 0.518714 0.047 Uiso 1 1 calc R U . . .
C33 C 0.5081(3) 0.6663(2) 0.4689(5) 0.0432(10) Uani 1 1 d . . . . .
H33 H 0.499657 0.648251 0.550495 0.052 Uiso 1 1 calc R U . . .
C34 C 0.5382(3) 0.6288(2) 0.3711(5) 0.0391(9) Uani 1 1 d . . . . .
H34 H 0.550184 0.585213 0.385926 0.047 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N5 1.973(3) . ?
Cu1 N4 2.015(3) . ?
Cu1 N3 2.050(3) . ?
Cu1 N2 2.133(4) . ?
Cu1 N1 2.158(5) . ?
Cl1 O1 1.347(5) . ?
Cl1 O4 1.375(6) . ?
Cl1 O3 1.402(5) . ?
Cl1 O2 1.430(4) . ?
Cl2 O7 1.390(6) . ?
Cl2 O6 1.392(5) . ?
Cl2 O8 1.393(6) . ?
Cl2 O5 1.436(5) . ?
N1 C13 1.468(7) . ?
N1 C1 1.478(7) . ?
N1 C3 1.483(6) . ?
N2 C29 1.462(5) . ?
N2 C23 1.497(5) . ?
N2 C2 1.499(6) . ?
N3 C4 1.333(6) . ?
N3 C11 1.361(5) . ?
N4 C14 1.328(6) . ?
N4 C21 1.378(6) . ?
N5 C24 1.346(5) . ?
N5 C28 1.353(5) . ?
C1 C2 1.513(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.513(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.408(7) . ?
C5 C6 1.355(8) . ?
C5 H5 0.9500 . ?
C6 C12 1.402(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.368(8) . ?
C7 C12 1.425(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.369(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.427(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.425(6) . ?
C13 C14 1.500(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.413(7) . ?
C15 C16 1.345(9) . ?
C15 H15 0.9500 . ?
C16 C22 1.399(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.355(12) . ?
C17 C22 1.426(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.395(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.350(7) . ?
C19 H19 0.9500 . ?
C20 C21 1.400(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.424(6) . ?
C23 C24 1.490(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.397(6) . ?
C25 C26 1.375(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.390(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.391(6) . ?
C29 C30 1.393(6) . ?
C30 C31 1.387(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.364(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.393(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(7) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

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
N5 Cu1 N4 160.19(15) . . ?
N5 Cu1 N3 96.05(14) . . ?
N4 Cu1 N3 91.78(13) . . ?
N5 Cu1 N2 83.75(14) . . ?
N4 Cu1 N2 93.57(13) . . ?
N3 Cu1 N2 164.22(15) . . ?
N5 Cu1 N1 116.46(17) . . ?
N4 Cu1 N1 82.73(17) . . ?
N3 Cu1 N1 80.69(16) . . ?
N2 Cu1 N1 85.26(15) . . ?
O1 Cl1 O4 116.3(7) . . ?
O1 Cl1 O3 110.6(5) . . ?
O4 Cl1 O3 104.9(6) . . ?
O1 Cl1 O2 108.9(3) . . ?
O4 Cl1 O2 106.5(4) . . ?
O3 Cl1 O2 109.5(3) . . ?
O7 Cl2 O6 110.2(5) . . ?
O7 Cl2 O8 101.4(6) . . ?
O6 Cl2 O8 113.1(4) . . ?
O7 Cl2 O5 106.6(5) . . ?
O6 Cl2 O5 115.9(4) . . ?
O8 Cl2 O5 108.4(4) . . ?
C13 N1 C1 113.7(4) . . ?
C13 N1 C3 111.4(5) . . ?
C1 N1 C3 115.9(4) . . ?
C13 N1 Cu1 108.0(3) . . ?
C1 N1 Cu1 102.9(3) . . ?
C3 N1 Cu1 103.8(3) . . ?
C29 N2 C23 110.9(3) . . ?
C29 N2 C2 114.5(3) . . ?
C23 N2 C2 110.1(3) . . ?
C29 N2 Cu1 110.4(2) . . ?
C23 N2 Cu1 106.9(2) . . ?
C2 N2 Cu1 103.5(3) . . ?
C4 N3 C11 119.0(4) . . ?
C4 N3 Cu1 113.1(3) . . ?
C11 N3 Cu1 127.2(3) . . ?
C14 N4 C21 120.7(4) . . ?
C14 N4 Cu1 115.3(3) . . ?
C21 N4 Cu1 124.0(3) . . ?
C24 N5 C28 119.2(3) . . ?
C24 N5 Cu1 115.7(3) . . ?
C28 N5 Cu1 125.1(3) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 H1A 110.1 . . ?
C2 C1 H1A 110.1 . . ?
N1 C1 H1B 110.1 . . ?
C2 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
N2 C2 C1 111.6(4) . . ?
N2 C2 H2A 109.3 . . ?
C1 C2 H2A 109.3 . . ?
N2 C2 H2B 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
N1 C3 C4 108.4(4) . . ?
N1 C3 H3A 110.0 . . ?
C4 C3 H3A 110.0 . . ?
N1 C3 H3B 110.0 . . ?
C4 C3 H3B 110.0 . . ?
H3A C3 H3B 108.4 . . ?
N3 C4 C5 122.3(5) . . ?
N3 C4 C3 117.5(4) . . ?
C5 C4 C3 120.3(4) . . ?
C6 C5 C4 119.6(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C12 119.8(4) . . ?
C5 C6 H6 120.1 . . ?
C12 C6 H6 120.1 . . ?
C8 C7 C12 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C12 C7 H7 119.5 . . ?
C7 C8 C9 120.3(5) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
N3 C11 C12 121.2(4) . . ?
N3 C11 C10 119.7(4) . . ?
C12 C11 C10 119.1(4) . . ?
C6 C12 C11 118.0(4) . . ?
C6 C12 C7 123.6(4) . . ?
C11 C12 C7 118.3(4) . . ?
N1 C13 C14 114.4(4) . . ?
N1 C13 H13A 108.7 . . ?
C14 C13 H13A 108.7 . . ?
N1 C13 H13B 108.7 . . ?
C14 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N4 C14 C15 120.1(5) . . ?
N4 C14 C13 119.0(4) . . ?
C15 C14 C13 120.8(5) . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.4 . . ?
C14 C15 H15 119.4 . . ?
C15 C16 C22 119.9(4) . . ?
C15 C16 H16 120.1 . . ?
C22 C16 H16 120.1 . . ?
C18 C17 C22 121.8(5) . . ?
C18 C17 H17 119.1 . . ?
C22 C17 H17 119.1 . . ?
C17 C18 C19 119.4(6) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C20 C19 C18 121.1(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C19 C20 C21 121.3(5) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N4 C21 C20 120.9(4) . . ?
N4 C21 C22 120.1(5) . . ?
C20 C21 C22 119.0(5) . . ?
C16 C22 C21 118.0(5) . . ?
C16 C22 C17 124.6(5) . . ?
C21 C22 C17 117.4(6) . . ?
C24 C23 N2 113.5(3) . . ?
C24 C23 H23A 108.9 . . ?
N2 C23 H23A 108.9 . . ?
C24 C23 H23B 108.9 . . ?
N2 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N5 C24 C25 120.9(4) . . ?
N5 C24 C23 118.0(4) . . ?
C25 C24 C23 121.0(4) . . ?
C26 C25 C24 119.4(4) . . ?
C26 C25 H25 120.3 . . ?
C24 C25 H25 120.3 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 118.1(4) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
N5 C28 C27 122.4(4) . . ?
N5 C28 H28 118.8 . . ?
C27 C28 H28 118.8 . . ?
C34 C29 C30 118.6(4) . . ?
C34 C29 N2 118.5(3) . . ?
C30 C29 N2 122.8(4) . . ?
C31 C30 C29 119.4(4) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 122.5(4) . . ?
C32 C31 H31 118.8 . . ?
C30 C31 H31 118.8 . . ?
C31 C32 C33 117.6(4) . . ?
C31 C32 H32 121.2 . . ?
C33 C32 H32 121.2 . . ?
C34 C33 C32 121.3(4) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C29 120.6(4) . . ?
C33 C34 H34 119.7 . . ?
C29 C34 H34 119.7 . . ?

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
C13 N1 C1 C2 -69.5(6) . . . . ?
C3 N1 C1 C2 159.5(5) . . . . ?
Cu1 N1 C1 C2 47.0(5) . . . . ?
C29 N2 C2 C1 159.3(4) . . . . ?
C23 N2 C2 C1 -74.9(5) . . . . ?
Cu1 N2 C2 C1 39.1(5) . . . . ?
N1 C1 C2 N2 -61.8(6) . . . . ?
C13 N1 C3 C4 73.8(6) . . . . ?
C1 N1 C3 C4 -154.2(5) . . . . ?
Cu1 N1 C3 C4 -42.2(5) . . . . ?
C11 N3 C4 C5 -0.1(7) . . . . ?
Cu1 N3 C4 C5 171.5(4) . . . . ?
C11 N3 C4 C3 -179.8(4) . . . . ?
Cu1 N3 C4 C3 -8.2(6) . . . . ?
N1 C3 C4 N3 36.1(7) . . . . ?
N1 C3 C4 C5 -143.6(5) . . . . ?
N3 C4 C5 C6 -1.1(8) . . . . ?
C3 C4 C5 C6 178.6(5) . . . . ?
C4 C5 C6 C12 1.0(8) . . . . ?
C12 C7 C8 C9 2.6(7) . . . . ?
C7 C8 C9 C10 -1.5(7) . . . . ?
C8 C9 C10 C11 -1.4(7) . . . . ?
C4 N3 C11 C12 1.3(6) . . . . ?
Cu1 N3 C11 C12 -168.9(3) . . . . ?
C4 N3 C11 C10 179.8(4) . . . . ?
Cu1 N3 C11 C10 9.5(6) . . . . ?
C9 C10 C11 N3 -175.4(4) . . . . ?
C9 C10 C11 C12 3.1(6) . . . . ?
C5 C6 C12 C11 0.2(7) . . . . ?
C5 C6 C12 C7 -177.6(5) . . . . ?
N3 C11 C12 C6 -1.4(6) . . . . ?
C10 C11 C12 C6 -179.8(4) . . . . ?
N3 C11 C12 C7 176.5(4) . . . . ?
C10 C11 C12 C7 -2.0(6) . . . . ?
C8 C7 C12 C6 176.9(5) . . . . ?
C8 C7 C12 C11 -0.8(7) . . . . ?
C1 N1 C13 C14 105.5(5) . . . . ?
C3 N1 C13 C14 -121.4(5) . . . . ?
Cu1 N1 C13 C14 -8.0(5) . . . . ?
C21 N4 C14 C15 1.7(6) . . . . ?
Cu1 N4 C14 C15 -179.7(4) . . . . ?
C21 N4 C14 C13 179.5(4) . . . . ?
Cu1 N4 C14 C13 -1.8(5) . . . . ?
N1 C13 C14 N4 7.1(7) . . . . ?
N1 C13 C14 C15 -175.1(5) . . . . ?
N4 C14 C15 C16 -1.1(7) . . . . ?
C13 C14 C15 C16 -178.9(5) . . . . ?
C14 C15 C16 C22 -0.7(8) . . . . ?
C22 C17 C18 C19 0.1(9) . . . . ?
C17 C18 C19 C20 1.1(8) . . . . ?
C18 C19 C20 C21 -1.1(7) . . . . ?
C14 N4 C21 C20 178.1(4) . . . . ?
Cu1 N4 C21 C20 -0.4(5) . . . . ?
C14 N4 C21 C22 -0.6(6) . . . . ?
Cu1 N4 C21 C22 -179.1(3) . . . . ?
C19 C20 C21 N4 -178.7(4) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C15 C16 C22 C21 1.7(7) . . . . ?
C15 C16 C22 C17 -179.4(5) . . . . ?
N4 C21 C22 C16 -1.1(6) . . . . ?
C20 C21 C22 C16 -179.8(4) . . . . ?
N4 C21 C22 C17 179.9(4) . . . . ?
C20 C21 C22 C17 1.2(6) . . . . ?
C18 C17 C22 C16 179.8(5) . . . . ?
C18 C17 C22 C21 -1.2(7) . . . . ?
C29 N2 C23 C24 -105.3(4) . . . . ?
C2 N2 C23 C24 126.9(4) . . . . ?
Cu1 N2 C23 C24 15.2(5) . . . . ?
C28 N5 C24 C25 1.5(6) . . . . ?
Cu1 N5 C24 C25 -177.8(3) . . . . ?
C28 N5 C24 C23 -176.4(4) . . . . ?
Cu1 N5 C24 C23 4.3(5) . . . . ?
N2 C23 C24 N5 -13.8(6) . . . . ?
N2 C23 C24 C25 168.3(4) . . . . ?
N5 C24 C25 C26 -2.5(7) . . . . ?
C23 C24 C25 C26 175.4(5) . . . . ?
C24 C25 C26 C27 2.0(8) . . . . ?
C25 C26 C27 C28 -0.7(8) . . . . ?
C24 N5 C28 C27 -0.1(7) . . . . ?
Cu1 N5 C28 C27 179.1(4) . . . . ?
C26 C27 C28 N5 -0.3(7) . . . . ?
C23 N2 C29 C34 44.8(5) . . . . ?
C2 N2 C29 C34 170.2(4) . . . . ?
Cu1 N2 C29 C34 -73.5(4) . . . . ?
C23 N2 C29 C30 -138.8(4) . . . . ?
C2 N2 C29 C30 -13.5(6) . . . . ?
Cu1 N2 C29 C30 102.8(4) . . . . ?
C34 C29 C30 C31 1.2(6) . . . . ?
N2 C29 C30 C31 -175.2(4) . . . . ?
C29 C30 C31 C32 0.4(7) . . . . ?
C30 C31 C32 C33 -1.7(7) . . . . ?
C31 C32 C33 C34 1.5(7) . . . . ?
C32 C33 C34 C29 0.1(7) . . . . ?
C30 C29 C34 C33 -1.4(6) . . . . ?
N2 C29 C34 C33 175.1(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_Bn-TPEN-Cu(ClO4)2-220519S
_database_code_depnum_ccdc_archive 'CCDC 2375988'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C27 H29 Cl2 Cu N5 O8'
_chemical_formula_moiety         'C27 H29 Cl2 Cu N5 O8'
_chemical_formula_weight         686.01
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.5386(19)
_cell_length_b                   18.525(3)
_cell_length_c                   21.715(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5848.4(15)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    19022
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      31.30
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2824.00
_exptl_absorpt_coefficient_mu    0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_T_max  0.961

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            45067
_diffrn_reflns_av_unetI/netI     0.0251
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.341
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6526
_reflns_number_gt                5752
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.1074
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6526
_refine_ls_number_parameters     388
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0570P)²+4.9579P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.48
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.15596(2) 0.39979(2) 0.22041(2) 0.02321(9) Uani 1 1 d . . . . .
Cl1 Cl -0.06239(4) 0.11289(3) 0.01424(3) 0.03391(14) Uani 1 1 d . . . . .
Cl2 Cl -0.02121(4) 0.20366(3) 0.29655(3) 0.03434(14) Uani 1 1 d . . . . .
O1 O 0.03562(13) 0.11268(11) 0.00800(9) 0.0446(5) Uani 1 1 d . . . . .
O2 O -0.09309(17) 0.18602(14) 0.02343(13) 0.0700(7) Uani 1 1 d . . . . .
O3 O -0.10436(18) 0.08403(14) -0.03973(11) 0.0622(6) Uani 1 1 d . . . . .
O4 O -0.08647(19) 0.07119(18) 0.06668(12) 0.0774(8) Uani 1 1 d . . . . .
O5 O -0.04520(15) 0.27860(11) 0.30557(10) 0.0486(5) Uani 1 1 d . . . . .
O6 O 0.07364(15) 0.19334(14) 0.30952(12) 0.0613(6) Uani 1 1 d . . . . .
O7 O -0.04072(18) 0.18393(13) 0.23393(10) 0.0591(6) Uani 1 1 d . . . . .
O8 O -0.07501(18) 0.15931(13) 0.33670(12) 0.0677(7) Uani 1 1 d . . . . .
N1 N 0.10605(13) 0.46540(10) 0.28602(8) 0.0283(4) Uani 1 1 d . . . . .
N2 N 0.03220(13) 0.41498(11) 0.17389(9) 0.0284(4) Uani 1 1 d . . . . .
N3 N 0.23909(13) 0.48873(10) 0.19941(8) 0.0273(4) Uani 1 1 d . . . . .
N4 N 0.20339(13) 0.34384(10) 0.29386(8) 0.0256(4) Uani 1 1 d . . . . .
N5 N 0.17728(13) 0.33056(10) 0.15339(8) 0.0270(4) Uani 1 1 d . . . . .
C1 C 0.02048(17) 0.49868(14) 0.26033(12) 0.0355(5) Uani 1 1 d . . . . .
H1A H 0.036771 0.540792 0.234460 0.043 Uiso 1 1 calc R U . . .
H1B H -0.019205 0.515725 0.294404 0.043 Uiso 1 1 calc R U . . .
C2 C -0.03096(17) 0.44369(15) 0.22206(11) 0.0346(5) Uani 1 1 d . . . . .
H2A H -0.052827 0.403809 0.248646 0.041 Uiso 1 1 calc R U . . .
H2B H -0.085099 0.466551 0.202466 0.041 Uiso 1 1 calc R U . . .
C3 C 0.17722(18) 0.52085(13) 0.29968(11) 0.0334(5) Uani 1 1 d . . . . .
H3A H 0.218891 0.502450 0.332141 0.040 Uiso 1 1 calc R U . . .
H3B H 0.146946 0.564942 0.315570 0.040 Uiso 1 1 calc R U . . .
C4 C 0.23293(16) 0.53977(12) 0.24321(10) 0.0286(4) Uani 1 1 d . . . . .
C5 C 0.27908(17) 0.60485(13) 0.23847(12) 0.0339(5) Uani 1 1 d . . . . .
H5 H 0.274067 0.640179 0.270004 0.041 Uiso 1 1 calc R U . . .
C6 C 0.33273(18) 0.61751(14) 0.18689(13) 0.0372(6) Uani 1 1 d . . . . .
H6 H 0.365594 0.661577 0.182864 0.045 Uiso 1 1 calc R U . . .
C7 C 0.33817(16) 0.56541(14) 0.14114(12) 0.0337(5) Uani 1 1 d . . . . .
H7 H 0.373899 0.573337 0.105140 0.040 Uiso 1 1 calc R U . . .
C8 C 0.29033(15) 0.50175(13) 0.14926(10) 0.0293(4) Uani 1 1 d . . . . .
H8 H 0.293832 0.465792 0.118155 0.035 Uiso 1 1 calc R U . . .
C9 C 0.08762(17) 0.42024(13) 0.34098(10) 0.0308(5) Uani 1 1 d . . . . .
H9A H 0.026501 0.397127 0.337109 0.037 Uiso 1 1 calc R U . . .
H9B H 0.087278 0.450838 0.378359 0.037 Uiso 1 1 calc R U . . .
C10 C 0.16096(16) 0.36308(13) 0.34671(10) 0.0292(5) Uani 1 1 d . . . . .
C11 C 0.1809(2) 0.32996(17) 0.40167(11) 0.0447(7) Uani 1 1 d . . . . .
H11 H 0.149558 0.343644 0.438220 0.054 Uiso 1 1 calc R U . . .
C12 C 0.2475(2) 0.27624(17) 0.40324(12) 0.0451(7) Uani 1 1 d . . . . .
H12 H 0.262689 0.253152 0.440968 0.054 Uiso 1 1 calc R U . . .
C13 C 0.29140(16) 0.25680(13) 0.34953(11) 0.0318(5) Uani 1 1 d . . . . .
H13 H 0.337346 0.220338 0.349592 0.038 Uiso 1 1 calc R U . . .
C14 C 0.26719(15) 0.29146(12) 0.29551(10) 0.0268(4) Uani 1 1 d . . . . .
H14 H 0.296714 0.277732 0.258279 0.032 Uiso 1 1 calc R U . . .
C15 C 0.01173(16) 0.34035(13) 0.15410(11) 0.0325(5) Uani 1 1 d . . . . .
H15A H -0.037831 0.340621 0.122832 0.039 Uiso 1 1 calc R U . . .
H15B H -0.009260 0.311404 0.189749 0.039 Uiso 1 1 calc R U . . .
C16 C 0.09781(17) 0.30774(12) 0.12726(10) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.0991(2) 0.25722(14) 0.08055(11) 0.0393(6) Uani 1 1 d . . . . .
H17 H 0.043304 0.241564 0.062111 0.047 Uiso 1 1 calc R U . . .
C18 C 0.1824(2) 0.22965(15) 0.06088(11) 0.0439(6) Uani 1 1 d . . . . .
H18 H 0.183907 0.193322 0.030011 0.053 Uiso 1 1 calc R U . . .
C19 C 0.2632(2) 0.25475(14) 0.08594(11) 0.0387(6) Uani 1 1 d . . . . .
H19 H 0.320953 0.237636 0.071652 0.046 Uiso 1 1 calc R U . . .
C20 C 0.25811(17) 0.30535(12) 0.13230(10) 0.0307(5) Uani 1 1 d . . . . .
H20 H 0.313509 0.323007 0.149948 0.037 Uiso 1 1 calc R U . . .
C21 C 0.04231(16) 0.46501(13) 0.11974(11) 0.0309(5) Uani 1 1 d . . . . .
H21A H 0.091773 0.446399 0.092727 0.037 Uiso 1 1 calc R U . . .
H21B H 0.061882 0.512973 0.134993 0.037 Uiso 1 1 calc R U . . .
C22 C -0.04418(16) 0.47428(13) 0.08169(11) 0.0325(5) Uani 1 1 d . . . . .
C23 C -0.10410(18) 0.53152(16) 0.09357(12) 0.0403(6) Uani 1 1 d . . . . .
H23 H -0.089896 0.565373 0.125028 0.048 Uiso 1 1 calc R U . . .
C24 C -0.1844(2) 0.53911(19) 0.05955(14) 0.0510(7) Uani 1 1 d . . . . .
H24 H -0.224774 0.578267 0.067720 0.061 Uiso 1 1 calc R U . . .
C25 C -0.2057(2) 0.4902(2) 0.01406(13) 0.0521(8) Uani 1 1 d . . . . .
H25 H -0.261936 0.494365 -0.007923 0.062 Uiso 1 1 calc R U . . .
C26 C -0.1452(2) 0.43493(19) 0.00040(13) 0.0489(7) Uani 1 1 d . . . . .
H26 H -0.158640 0.402339 -0.032152 0.059 Uiso 1 1 calc R U . . .
C27 C -0.06450(19) 0.42697(15) 0.03426(12) 0.0379(5) Uani 1 1 d . . . . .
H27 H -0.023157 0.388846 0.024765 0.045 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N5 1.9644(18) . ?
Cu1 N1 2.0084(18) . ?
Cu1 N4 2.0235(19) . ?
Cu1 N2 2.0825(19) . ?
Cu1 N3 2.0936(19) . ?
Cl1 O4 1.420(2) . ?
Cl1 O3 1.425(2) . ?
Cl1 O1 1.431(2) . ?
Cl1 O2 1.440(2) . ?
Cl2 O6 1.420(2) . ?
Cl2 O8 1.431(2) . ?
Cl2 O7 1.436(2) . ?
Cl2 O5 1.445(2) . ?
N1 C9 1.482(3) . ?
N1 C3 1.488(3) . ?
N1 C1 1.496(3) . ?
N2 C15 1.478(3) . ?
N2 C2 1.490(3) . ?
N2 C21 1.505(3) . ?
N3 C8 1.341(3) . ?
N3 C4 1.344(3) . ?
N4 C14 1.343(3) . ?
N4 C10 1.351(3) . ?
N5 C20 1.345(3) . ?
N5 C16 1.355(3) . ?
C1 C2 1.513(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.511(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.383(3) . ?
C5 C6 1.385(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.380(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.508(3) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.373(3) . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.507(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.380(3) . ?
C17 C18 1.382(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.384(4) . ?
C22 C23 1.396(4) . ?
C23 C24 1.388(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.382(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?

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
N5 Cu1 N1 167.87(8) . . ?
N5 Cu1 N4 101.29(8) . . ?
N1 Cu1 N4 82.76(8) . . ?
N5 Cu1 N2 82.26(8) . . ?
N1 Cu1 N2 87.14(8) . . ?
N4 Cu1 N2 138.25(7) . . ?
N5 Cu1 N3 105.15(8) . . ?
N1 Cu1 N3 83.50(8) . . ?
N4 Cu1 N3 112.21(8) . . ?
N2 Cu1 N3 106.67(7) . . ?
O4 Cl1 O3 110.48(17) . . ?
O4 Cl1 O1 108.65(15) . . ?
O3 Cl1 O1 110.33(14) . . ?
O4 Cl1 O2 108.92(19) . . ?
O3 Cl1 O2 109.52(16) . . ?
O1 Cl1 O2 108.91(14) . . ?
O6 Cl2 O8 109.43(17) . . ?
O6 Cl2 O7 110.20(15) . . ?
O8 Cl2 O7 108.84(16) . . ?
O6 Cl2 O5 109.68(14) . . ?
O8 Cl2 O5 109.71(14) . . ?
O7 Cl2 O5 108.98(14) . . ?
C9 N1 C3 110.79(18) . . ?
C9 N1 C1 112.49(18) . . ?
C3 N1 C1 111.60(19) . . ?
C9 N1 Cu1 107.16(14) . . ?
C3 N1 Cu1 107.94(14) . . ?
C1 N1 Cu1 106.58(14) . . ?
C15 N2 C2 114.45(19) . . ?
C15 N2 C21 111.63(18) . . ?
C2 N2 C21 112.89(18) . . ?
C15 N2 Cu1 100.87(13) . . ?
C2 N2 Cu1 103.90(14) . . ?
C21 N2 Cu1 112.21(13) . . ?
C8 N3 C4 119.0(2) . . ?
C8 N3 Cu1 129.71(15) . . ?
C4 N3 Cu1 111.17(15) . . ?
C14 N4 C10 118.92(19) . . ?
C14 N4 Cu1 128.80(15) . . ?
C10 N4 Cu1 112.26(15) . . ?
C20 N5 C16 119.62(19) . . ?
C20 N5 Cu1 128.09(16) . . ?
C16 N5 Cu1 112.29(16) . . ?
N1 C1 C2 109.77(19) . . ?
N1 C1 H1A 109.7 . . ?
C2 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 108.75(19) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 111.79(18) . . ?
N1 C3 H3A 109.3 . . ?
C4 C3 H3A 109.3 . . ?
N1 C3 H3B 109.3 . . ?
C4 C3 H3B 109.3 . . ?
H3A C3 H3B 107.9 . . ?
N3 C4 C5 121.9(2) . . ?
N3 C4 C3 116.5(2) . . ?
C5 C4 C3 121.5(2) . . ?
C4 C5 C6 118.7(2) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C8 C7 C6 118.3(2) . . ?
C8 C7 H7 120.9 . . ?
C6 C7 H7 120.9 . . ?
N3 C8 C7 122.5(2) . . ?
N3 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
N1 C9 C10 109.58(18) . . ?
N1 C9 H9A 109.8 . . ?
C10 C9 H9A 109.8 . . ?
N1 C9 H9B 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?
N4 C10 C11 121.6(2) . . ?
N4 C10 C9 116.0(2) . . ?
C11 C10 C9 122.4(2) . . ?
C10 C11 C12 119.3(2) . . ?
C10 C11 H11 120.4 . . ?
C12 C11 H11 120.4 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 118.6(2) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N4 C14 C13 122.3(2) . . ?
N4 C14 H14 118.9 . . ?
C13 C14 H14 118.9 . . ?
N2 C15 C16 108.68(18) . . ?
N2 C15 H15A 110.0 . . ?
C16 C15 H15A 110.0 . . ?
N2 C15 H15B 110.0 . . ?
C16 C15 H15B 110.0 . . ?
H15A C15 H15B 108.3 . . ?
N5 C16 C17 120.5(2) . . ?
N5 C16 C15 114.9(2) . . ?
C17 C16 C15 124.6(2) . . ?
C16 C17 C18 119.3(2) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 H17 120.3 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 118.3(3) . . ?
C18 C19 H19 120.9 . . ?
C20 C19 H19 120.9 . . ?
N5 C20 C19 122.1(2) . . ?
N5 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
N2 C21 C22 114.53(18) . . ?
N2 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N2 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
C27 C22 C23 119.0(2) . . ?
C27 C22 C21 120.8(2) . . ?
C23 C22 C21 120.2(2) . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 120.3(3) . . ?
C25 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.1(3) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C22 C27 C26 120.4(3) . . ?
C22 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?

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
C9 N1 C1 C2 -79.6(2) . . . . ?
C3 N1 C1 C2 155.13(19) . . . . ?
Cu1 N1 C1 C2 37.5(2) . . . . ?
C15 N2 C2 C1 151.33(19) . . . . ?
C21 N2 C2 C1 -79.5(2) . . . . ?
Cu1 N2 C2 C1 42.3(2) . . . . ?
N1 C1 C2 N2 -55.4(2) . . . . ?
C9 N1 C3 C4 149.74(19) . . . . ?
C1 N1 C3 C4 -84.1(2) . . . . ?
Cu1 N1 C3 C4 32.7(2) . . . . ?
C8 N3 C4 C5 -1.0(3) . . . . ?
Cu1 N3 C4 C5 -177.61(18) . . . . ?
C8 N3 C4 C3 -177.7(2) . . . . ?
Cu1 N3 C4 C3 5.7(2) . . . . ?
N1 C3 C4 N3 -26.1(3) . . . . ?
N1 C3 C4 C5 157.2(2) . . . . ?
N3 C4 C5 C6 0.3(4) . . . . ?
C3 C4 C5 C6 176.8(2) . . . . ?
C4 C5 C6 C7 0.7(4) . . . . ?
C5 C6 C7 C8 -0.9(4) . . . . ?
C4 N3 C8 C7 0.8(3) . . . . ?
Cu1 N3 C8 C7 176.69(17) . . . . ?
C6 C7 C8 N3 0.1(4) . . . . ?
C3 N1 C9 C10 -80.7(2) . . . . ?
C1 N1 C9 C10 153.6(2) . . . . ?
Cu1 N1 C9 C10 36.8(2) . . . . ?
C14 N4 C10 C11 -0.6(4) . . . . ?
Cu1 N4 C10 C11 177.9(2) . . . . ?
C14 N4 C10 C9 -177.8(2) . . . . ?
Cu1 N4 C10 C9 0.7(3) . . . . ?
N1 C9 C10 N4 -25.5(3) . . . . ?
N1 C9 C10 C11 157.4(3) . . . . ?
N4 C10 C11 C12 1.2(5) . . . . ?
C9 C10 C11 C12 178.1(3) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 -0.3(4) . . . . ?
C10 N4 C14 C13 -0.4(3) . . . . ?
Cu1 N4 C14 C13 -178.62(17) . . . . ?
C12 C13 C14 N4 0.8(4) . . . . ?
C2 N2 C15 C16 -157.00(18) . . . . ?
C21 N2 C15 C16 73.2(2) . . . . ?
Cu1 N2 C15 C16 -46.15(18) . . . . ?
C20 N5 C16 C17 2.0(3) . . . . ?
Cu1 N5 C16 C17 -178.04(18) . . . . ?
C20 N5 C16 C15 -179.2(2) . . . . ?
Cu1 N5 C16 C15 0.7(2) . . . . ?
N2 C15 C16 N5 33.0(3) . . . . ?
N2 C15 C16 C17 -148.3(2) . . . . ?
N5 C16 C17 C18 0.4(4) . . . . ?
C15 C16 C17 C18 -178.2(2) . . . . ?
C16 C17 C18 C19 -2.7(4) . . . . ?
C17 C18 C19 C20 2.5(4) . . . . ?
C16 N5 C20 C19 -2.2(3) . . . . ?
Cu1 N5 C20 C19 177.83(18) . . . . ?
C18 C19 C20 N5 -0.1(4) . . . . ?
C15 N2 C21 C22 63.8(3) . . . . ?
C2 N2 C21 C22 -66.8(3) . . . . ?
Cu1 N2 C21 C22 176.24(17) . . . . ?
N2 C21 C22 C27 -86.9(3) . . . . ?
N2 C21 C22 C23 93.9(3) . . . . ?
C27 C22 C23 C24 2.2(4) . . . . ?
C21 C22 C23 C24 -178.6(2) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C23 C24 C25 C26 -2.7(4) . . . . ?
C24 C25 C26 C27 2.6(4) . . . . ?
C23 C22 C27 C26 -2.3(4) . . . . ?
C21 C22 C27 C26 178.6(2) . . . . ?
C25 C26 C27 C22 -0.1(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_ph-pq_autored
_database_code_depnum_ccdc_archive 'CCDC 2376181'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-07 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-08-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C30 H29 Cu N5, 2(Cl O4), 0.75(C H4 O), 0.125(H2 O)'
_chemical_formula_sum            'C30.75 H32.25 Cl2 Cu N5 O8.88'
_chemical_formula_weight         748.30
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   8.1238(2)
_cell_length_b                   37.8829(8)
_cell_length_c                   41.6362(12)
_cell_angle_alpha                90
_cell_angle_beta                 92.788(2)
_cell_angle_gamma                90
_cell_volume                     12798.5(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    16086
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      29.3750
_cell_measurement_theta_min      2.1440
_shelx_estimated_absorpt_T_max   0.956
_shelx_estimated_absorpt_T_min   0.860
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.879
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6172
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-11 0 6 0.0802
0 3 -58 0.0382
11 0 -13 0.0877
1 -3 58 0.0055
-1 -53 -4 0.0280
11 2 11 0.0840
0 53 3 0.0140

_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0843
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            83201
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.150
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     28.00  53.46   0.38   30.00    --   17.78-132.00-141.00   67
  2  ω     56.00  81.08   0.38   30.00    --   17.78-137.00  42.00   66
  3  ω    -93.00 -22.70   0.38   30.00    --  -18.87 137.00 104.00  185
  4  ω    -54.00 -27.78   0.38   30.00    --  -18.87 132.00 -71.00   69
  5  ω    -61.00 -33.64   0.38   30.00    --   17.78 -19.00 150.00   72
  6  ω     42.00  99.00   0.38   30.00    --   17.78-178.00  30.00  150
  7  ω    -26.00  13.14   0.38   30.00    --  -18.87  19.00 -30.00  103
  8  ω     23.00  49.22   0.38   30.00    --  -18.87  19.00 -30.00   69
  9  ω    -26.00  61.02   0.38   30.00    --  -18.87  19.00-120.00  229
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13744
_reflns_number_total             23294
_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 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.658
_refine_diff_density_min         -0.438
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1879
_refine_ls_number_reflns         23294
_refine_ls_number_restraints     687
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.0572
_refine_ls_restrained_S_all      1.081
_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)+(0.0654P)²+6.9313P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1316
_refine_ls_wR_factor_ref         0.1549
_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 C(H,H,H) groups, All O(H) groups, All O(H,H) groups
2. Restrained distances
 Cl2-O5 = Cl2-O6 = Cl2-O7 = Cl2-O8
 1.5 with sigma of 0.02
 O17-C1A
 1.33 with sigma of 0.01
 Cl3-O10 = Cl3-O11 = Cl3-O12 = Cl3-O13
 1.5 with sigma of 0.02
 H1BC-C78
 2.52 with sigma of 0.01
 H1AC-C77
 3.2 with sigma of 0.01
 Cl4-O9 = Cl4-O14 = Cl4-O15 = Cl4-O16
 1.5 with sigma of 0.02
 H62A-H1CA
 2.2 with sigma of 0.01
 O17-C1A \\sim O17A-C1B
 with sigma of 0.01
 Cl3-O10 \\sim Cl3-O11 \\sim Cl3-O12 \\sim Cl3-O13
 with sigma of 0.02
 Cl4-O9 \\sim Cl4-O14 \\sim Cl4-O15 \\sim Cl4-O16
 with sigma of 0.02
 O10-O12 \\sim O11-O13 \\sim O10-O13 \\sim O11-O12 \\sim O10-O11 \\sim O12-O13
 with sigma of 0.04
 Cl2-O5 \\sim Cl2-O6 \\sim Cl2-O7 \\sim Cl2-O8
 with sigma of 0.02
 Cl3-O10 \\sim Cl3-O10A
 with sigma of 0.02
 O5-O7 \\sim O6-O8 \\sim O5-O8 \\sim O6-O7 \\sim O5-O6 \\sim O7-O8
 with sigma of 0.04
 Cl3-O11 \\sim Cl3-O11A
 with sigma of 0.02
 O9-O15 \\sim O14-O16 \\sim O9-O16 \\sim O14-O15 \\sim O9-O14 \\sim O15-O16
 with sigma of 0.04
 Cl3-O12 \\sim Cl3-O12A
 with sigma of 0.02
 Cl3-O13 \\sim Cl3-O13A
 with sigma of 0.02
 Cl4-O9 \\sim Cl4A-O9A
 with sigma of 0.02
 Cl4-O14 \\sim Cl4A-O14A
 with sigma of 0.02
 Cl2-O5 \\sim Cl2A-O5A
 with sigma of 0.02
 Cl4-O15 \\sim Cl4A-O15A
 with sigma of 0.02
 Cl4-O16 \\sim Cl4A-O16A
 with sigma of 0.02
 Cl2-O6 \\sim Cl2A-O6A
 with sigma of 0.02
 Cl2-O7 \\sim Cl2A-O7A
 with sigma of 0.02
 O9-O14 \\sim O9A-O14A
 with sigma of 0.04
 O9-O15 \\sim O9A-O15A
 with sigma of 0.04
 Cl2-O8 \\sim Cl2A-O8A
 with sigma of 0.02
 O9-O16 \\sim O9A-O16A
 with sigma of 0.04
 O5-O6 \\sim O5A-O6A
 with sigma of 0.04
 O5-O7 \\sim O5A-O7A
 with sigma of 0.04
 O14-O15 \\sim O14A-O15A
 with sigma of 0.04
 O14-O16 \\sim O14A-O16A
 with sigma of 0.04
 O5-O8 \\sim O5A-O8A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O15-O16 \\sim O15A-O16A
 with sigma of 0.04
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C1A \\sim O17 \\sim C1B \\sim O17A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Cl2 \\sim O5 \\sim O6 \\sim O7 \\sim O8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
O11A \\sim Cl3 \\sim O12 \\sim O11 \\sim O12A \\sim O10 \\sim O10A \\sim O13A
\\sim O13: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
O16 \\sim Cl4 \\sim O9 \\sim O14 \\sim O15 \\sim O16A \\sim Cl4A \\sim O9A
\\sim O14A \\sim O15A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1C \\sim O1A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
Uanis(O17A) \\sim Ueq, Uanis(C1B) \\sim Ueq, Uanis(C1A) \\sim Ueq, Uanis(O17)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C1A, O17, C1B, O17A
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 Cl2, O5, O6, O7, O8
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O11A, Cl3, O12, O11, O12A, O10, O10A, O13A, O13
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O15A, O16A, Cl4A, O9A, O14A, O16, Cl4, O9, O14, O15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O36
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O1A, C1C
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(O6A)=Sof(Cl2A)=Sof(O7A)=Sof(O5A)=Sof(O8A)=1-FVAR(1)
 Sof(Cl2)=Sof(O5)=Sof(O6)=Sof(O7)=Sof(O8)=FVAR(1)
 Sof(O16A)=Sof(Cl4A)=Sof(O9A)=Sof(O14A)=Sof(O15A)=1-FVAR(2)
 Sof(Cl4)=Sof(O9)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(2)
 Sof(O11A)=Sof(O10A)=Sof(O12A)=Sof(O13A)=1-FVAR(3)
 Sof(O10)=Sof(O11)=Sof(O12)=Sof(O13)=FVAR(3)
 Sof(O17A)=Sof(H17B)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=1-FVAR(4)
 Sof(O17)=Sof(H17A)=Sof(C1A)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(4)
 Fixed Sof: O36(0.5) H36A(0.5) H36B(0.5)
6.a Free rotating group:
 O36(H36A,H36B), O17(C1A), O17A(C1B), O1A(C1C)
6.b Secondary CH2 refined with riding coordinates:
 C93(H93A,H93B), C2(H2A,H2B), C9(H9A,H9B), C15(H15A,H15B), C105(H10A,H10B),
 C99(H99A,H99B), C45(H45A,H45B), C92(H92A,H92B), C1(H1A,H1B), C91(H91A,H91B),
 C3(H3A,H3B), C32(H32A,H32B), C31(H31A,H31B), C75(H75A,H75B), C69(H69A,H69B),
 C62(H62A,H62B), C61(H61A,H61B), C39(H39A,H39B), C33(H33A,H33B), C63(H63A,H63B)
6.c Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C52(H52), C13(H13), C104(H104), C101(H101), C98(H98),
 C51(H51), C102(H102), C5(H5), C60(H60), C21(H21), C22(H22), C44(H44), C12(H12),
  C96(H96), C17(H17), C18(H18), C30(H30), C112(H112), C20(H20), C48(H48),
 C49(H49), C26(H26), C50(H50), C111(H111), C28(H28), C97(H97), C56(H56),
 C103(H103), C95(H95), C11(H11), C47(H47), C29(H29), C7(H7), C27(H27), C19(H19),
  C6(H6), C116(H116), C110(H110), C74(H74), C59(H59), C109(H109), C120(H120),
 C82(H82), C43(H43), C68(H68), C71(H71), C107(H107), C38(H38), C57(H57),
 C58(H58), C77(H77), C72(H72), C79(H79), C67(H67), C119(H119), C80(H80),
 C42(H42), C108(H108), C73(H73), C78(H78), C117(H117), C66(H66), C81(H81),
 C41(H41), C86(H86), C118(H118), C65(H65), C90(H90), C37(H37), C88(H88),
 C87(H87), C89(H89), C122(H122), C36(H36)
6.d Idealised Me refined as rotating group:
 C121(H12A,H12B,H12C), C1A(H1AA,H1AB,H1AC), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,
 H1CC)
6.e Idealised tetrahedral OH refined as rotating group:
 O34(H34), O17(H17A), O17A(H17B), O1A(H1AD)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 1.56168(6) 0.45148(2) 0.86256(2) 0.03075(14) Uani 1 1 d . . . . .
Cu4 Cu 1.83233(6) 0.27954(2) 1.04890(2) 0.03348(15) Uani 1 1 d . . . . .
Cu2 Cu 0.99069(7) 0.23570(2) 0.77236(2) 0.04506(18) Uani 1 1 d . . . . .
Cu3 Cu 1.65400(7) 0.46903(2) 0.63550(2) 0.04529(17) Uani 1 1 d . . . . .
Cl1 Cl 1.93888(13) 0.41201(3) 0.81201(3) 0.0418(3) Uani 1 1 d . . . . .
Cl6 Cl 1.60379(14) 0.61020(3) 0.87119(3) 0.0425(3) Uani 1 1 d . . . . .
Cl8 Cl 1.96759(15) 0.38711(3) 0.99542(3) 0.0473(3) Uani 1 1 d . . . . .
Cl5 Cl 1.08038(16) 0.58345(3) 0.72246(3) 0.0465(3) Uani 1 1 d . . . . .
Cl7 Cl 1.06230(19) 0.12940(5) 0.97779(4) 0.0670(4) Uani 1 1 d . . . . .
N5 N 1.4405(4) 0.49068(9) 0.83942(9) 0.0284(8) Uani 1 1 d . . . . .
O1 O 1.8577(4) 0.43293(9) 0.83544(9) 0.0500(9) Uani 1 1 d . . . . .
N19 N 1.6707(4) 0.31611(9) 1.03132(9) 0.0314(9) Uani 1 1 d . . . . .
N4 N 1.7101(4) 0.47851(9) 0.89265(9) 0.0310(9) Uani 1 1 d . . . . .
N3 N 1.4893(4) 0.41431(9) 0.83105(9) 0.0324(9) Uani 1 1 d . . . . .
N10 N 1.0834(4) 0.19435(9) 0.74929(10) 0.0360(9) Uani 1 1 d . . . . .
N2 N 1.3244(4) 0.45711(9) 0.89563(9) 0.0321(9) Uani 1 1 d . . . . .
O30 O 1.8041(4) 0.39794(10) 0.98548(9) 0.0570(10) Uani 1 1 d . . . . .
N16 N 1.8524(4) 0.31210(9) 1.08711(10) 0.0354(9) Uani 1 1 d . . . . .
O25 O 1.4637(4) 0.59172(10) 0.88234(9) 0.0578(10) Uani 1 1 d . . . . .
N18 N 1.7894(4) 0.24183(10) 1.08384(10) 0.0348(9) Uani 1 1 d . . . . .
N1 N 1.6244(4) 0.41038(9) 0.89158(10) 0.0373(9) Uani 1 1 d . . . . .
N20 N 1.8622(4) 0.25218(9) 1.00951(9) 0.0344(9) Uani 1 1 d . . . . .
O4 O 2.0568(4) 0.38927(9) 0.82859(10) 0.0606(11) Uani 1 1 d . . . . .
N7 N 1.2300(4) 0.22433(9) 0.80591(10) 0.0381(10) Uani 1 1 d . . . . .
N17 N 2.1067(4) 0.27795(10) 1.05122(10) 0.0394(10) Uani 1 1 d . . . . .
O3 O 1.8191(4) 0.39074(10) 0.79456(10) 0.0654(11) Uani 1 1 d . . . . .
O20 O 1.1654(5) 0.60707(10) 0.74406(10) 0.0688(11) Uani 1 1 d . . . . .
O23 O 1.7252(5) 0.61392(10) 0.89670(10) 0.0692(12) Uani 1 1 d . . . . .
N14 N 1.7918(5) 0.50424(10) 0.61360(11) 0.0447(11) Uani 1 1 d . . . . .
N15 N 1.5162(5) 0.44824(10) 0.59853(11) 0.0454(11) Uani 1 1 d . . . . .
N9 N 0.8379(4) 0.21269(11) 0.80144(11) 0.0483(12) Uani 1 1 d . . . . .
N13 N 1.6070(5) 0.43031(11) 0.66591(11) 0.0483(11) Uani 1 1 d . . . . .
O24 O 1.6740(5) 0.59027(12) 0.84668(11) 0.0819(14) Uani 1 1 d . . . . .
C23 C 1.5100(5) 0.51187(11) 0.81675(11) 0.0297(10) Uani 1 1 d . . . . .
C16 C 1.2845(5) 0.49405(11) 0.84567(11) 0.0321(11) Uani 1 1 d . . . . .
O18 O 1.1677(5) 0.57959(11) 0.69433(10) 0.0768(13) Uani 1 1 d . . . . .
N12 N 1.4169(5) 0.50748(11) 0.63431(12) 0.0510(11) Uani 1 1 d . . . . .
O31 O 2.0794(4) 0.39756(13) 0.97263(12) 0.0903(16) Uani 1 1 d . . . . .
C100 C 1.6553(5) 0.34375(12) 1.05075(11) 0.0333(11) Uani 1 1 d . . . . .
N8 N 1.0646(5) 0.27081(11) 0.74074(14) 0.0561(14) Uani 1 1 d . . . . .
N6 N 0.9589(5) 0.27859(11) 0.80060(13) 0.0631(15) Uani 1 1 d . . . . .
C25 C 1.3210(5) 0.48013(12) 0.92305(12) 0.0338(11) Uani 1 1 d . . . . .
O21 O 1.0646(6) 0.55008(11) 0.73744(11) 0.0860(14) Uani 1 1 d . . . . .
C14 C 1.7189(5) 0.51384(12) 0.89611(11) 0.0348(11) Uani 1 1 d . . . . .
H14 H 1.658080 0.528287 0.881135 0.042 Uiso 1 1 calc R U . . .
C94 C 1.7789(5) 0.25675(12) 1.11299(12) 0.0352(11) Uani 1 1 d . . . . .
C10 C 1.7957(5) 0.45785(12) 0.91390(12) 0.0347(11) Uani 1 1 d . . . . .
C8 C 1.4140(5) 0.41877(12) 0.80193(12) 0.0370(11) Uani 1 1 d . . . . .
H8 H 1.385044 0.442019 0.795235 0.044 Uiso 1 1 calc R U . . .
C52 C 0.8306(5) 0.18143(12) 0.71841(12) 0.0373(11) Uani 1 1 d . . . . .
H52 H 0.774379 0.199032 0.729883 0.045 Uiso 1 1 calc R U . . .
C13 C 1.8115(5) 0.52977(12) 0.92026(12) 0.0395(12) Uani 1 1 d . . . . .
H13 H 1.817127 0.554764 0.921774 0.047 Uiso 1 1 calc R U . . .
C53 C 1.0004(5) 0.17490(12) 0.72554(12) 0.0362(11) Uani 1 1 d . . . . .
C93 C 1.7550(5) 0.29599(12) 1.11219(12) 0.0379(11) Uani 1 1 d . . . . .
H93A H 1.636775 0.301421 1.107842 0.045 Uiso 1 1 calc R U . . .
H93B H 1.789204 0.306115 1.133391 0.045 Uiso 1 1 calc R U . . .
O26 O 0.9548(6) 0.13808(12) 0.95146(12) 0.0908(15) Uani 1 1 d . . . . .
C106 C 2.0068(6) 0.25725(12) 0.99668(13) 0.0432(13) Uani 1 1 d . . . . .
C104 C 1.5713(5) 0.31447(12) 1.00481(12) 0.0388(12) Uani 1 1 d . . . . .
H104 H 1.584186 0.295337 0.990403 0.047 Uiso 1 1 calc R U . . .
C55 C 1.2231(5) 0.20091(12) 0.83286(13) 0.0373(12) Uani 1 1 d . . . . .
C46 C 1.2428(5) 0.18849(12) 0.75589(12) 0.0356(11) Uani 1 1 d . . . . .
C113 C 1.7463(6) 0.23140(12) 0.99345(12) 0.0373(11) Uani 1 1 d . . . . .
O2 O 2.0208(5) 0.43482(12) 0.79107(12) 0.0901(15) Uani 1 1 d . . . . .
C24 C 1.4156(5) 0.53848(11) 0.80070(11) 0.0345(11) Uani 1 1 d . . . . .
C2 C 1.3266(6) 0.41883(11) 0.90313(12) 0.0408(12) Uani 1 1 d . . . . .
H2A H 1.297584 0.405160 0.883396 0.049 Uiso 1 1 calc R U . . .
H2B H 1.243959 0.413576 0.919160 0.049 Uiso 1 1 calc R U . . .
C101 C 1.5337(5) 0.36945(12) 1.04524(12) 0.0380(12) Uani 1 1 d . . . . .
H101 H 1.522070 0.388289 1.060016 0.046 Uiso 1 1 calc R U . . .
C98 C 1.8031(5) 0.20614(13) 1.08221(13) 0.0410(12) Uani 1 1 d . . . . .
H98 H 1.809830 0.195303 1.061743 0.049 Uiso 1 1 calc R U . . .
N11 N 1.7303(6) 0.49563(12) 0.67553(12) 0.0631(13) Uani 1 1 d . . . . .
C9 C 1.7877(6) 0.41904(12) 0.90739(12) 0.0401(12) Uani 1 1 d . . . . .
H9A H 1.876698 0.412154 0.893237 0.048 Uiso 1 1 calc R U . . .
H9B H 1.802873 0.405796 0.927822 0.048 Uiso 1 1 calc R U . . .
C51 C 0.7487(6) 0.16227(12) 0.69500(12) 0.0407(12) Uani 1 1 d . . . . .
H51 H 0.635198 0.166822 0.690221 0.049 Uiso 1 1 calc R U . . .
C4 C 1.5277(5) 0.38102(12) 0.84073(12) 0.0383(12) Uani 1 1 d . . . . .
C15 C 1.2085(5) 0.46837(12) 0.86872(11) 0.0366(11) Uani 1 1 d . . . . .
H15A H 1.111019 0.479578 0.877800 0.044 Uiso 1 1 calc R U . . .
H15B H 1.170183 0.447202 0.856584 0.044 Uiso 1 1 calc R U . . .
C102 C 1.4315(6) 0.36702(12) 1.01815(13) 0.0417(12) Uani 1 1 d . . . . .
H102 H 1.348460 0.384257 1.013803 0.050 Uiso 1 1 calc R U . . .
C5 C 1.4853(6) 0.35220(13) 0.82173(14) 0.0441(13) Uani 1 1 d . . . . .
H5 H 1.507733 0.328957 0.829309 0.053 Uiso 1 1 calc R U . . .
C60 C 1.2021(5) 0.16501(13) 0.82685(13) 0.0438(13) Uani 1 1 d . . . . .
H60 H 1.194060 0.156512 0.805364 0.053 Uiso 1 1 calc R U . . .
C21 C 1.7424(6) 0.52737(12) 0.78617(12) 0.0402(12) Uani 1 1 d . . . . .
H21 H 1.853671 0.523728 0.780959 0.048 Uiso 1 1 calc R U . . .
C22 C 1.6753(6) 0.50663(12) 0.80873(12) 0.0390(12) Uani 1 1 d . . . . .
H22 H 1.739494 0.488619 0.819116 0.047 Uiso 1 1 calc R U . . .
C44 C 0.8108(6) 0.17768(14) 0.80482(13) 0.0457(13) Uani 1 1 d . . . . .
H44 H 0.858809 0.161686 0.790407 0.055 Uiso 1 1 calc R U . . .
C12 C 1.8973(5) 0.50852(13) 0.94255(12) 0.0408(12) Uani 1 1 d . . . . .
H12 H 1.960848 0.518889 0.959832 0.049 Uiso 1 1 calc R U . . .
C54 C 1.0815(6) 0.14907(12) 0.70791(12) 0.0366(11) Uani 1 1 d . . . . .
C96 C 1.7998(6) 0.20054(14) 1.13865(13) 0.0454(13) Uani 1 1 d . . . . .
H96 H 1.805101 0.186372 1.157498 0.055 Uiso 1 1 calc R U . . .
C17 C 1.1837(6) 0.51997(13) 0.83027(12) 0.0418(12) Uani 1 1 d . . . . .
H17 H 1.071110 0.522080 0.835180 0.050 Uiso 1 1 calc R U . . .
C18 C 1.2491(6) 0.54191(13) 0.80835(12) 0.0435(13) Uani 1 1 d . . . . .
H18 H 1.182267 0.559612 0.798154 0.052 Uiso 1 1 calc R U . . .
C105 C 2.1321(6) 0.27892(13) 1.01609(13) 0.0460(13) Uani 1 1 d . . . . .
H10A H 2.243875 0.269971 1.012171 0.055 Uiso 1 1 calc R U . . .
H10B H 2.126049 0.303718 1.008612 0.055 Uiso 1 1 calc R U . . .
C30 C 1.3172(5) 0.51671(12) 0.91809(12) 0.0390(12) Uani 1 1 d . . . . .
H30 H 1.320487 0.525925 0.896912 0.047 Uiso 1 1 calc R U . . .
C112 C 1.5941(5) 0.22409(12) 1.00770(13) 0.0399(12) Uani 1 1 d . . . . .
H112 H 1.570805 0.234332 1.027806 0.048 Uiso 1 1 calc R U . . .
C20 C 1.6497(7) 0.55413(13) 0.77042(12) 0.0482(14) Uani 1 1 d . . . . .
H20 H 1.699221 0.568430 0.754827 0.058 Uiso 1 1 calc R U . . .
C48 C 1.2506(6) 0.14383(13) 0.71512(12) 0.0441(13) Uani 1 1 d . . . . .
H48 H 1.309474 0.126858 0.703407 0.053 Uiso 1 1 calc R U . . .
C99 C 1.7856(6) 0.34757(12) 1.07754(12) 0.0385(12) Uani 1 1 d . . . . .
H99A H 1.876043 0.362706 1.070319 0.046 Uiso 1 1 calc R U . . .
H99B H 1.737591 0.359054 1.096281 0.046 Uiso 1 1 calc R U . . .
C49 C 0.9913(6) 0.12982(12) 0.68378(12) 0.0416(12) Uani 1 1 d . . . . .
H49 H 1.045569 0.112448 0.671686 0.050 Uiso 1 1 calc R U . . .
C83 C 1.5716(6) 0.42525(13) 0.57550(13) 0.0441(13) Uani 1 1 d . . . . .
C45 C 1.3327(6) 0.21154(13) 0.78043(13) 0.0428(12) Uani 1 1 d . . . . .
H45A H 1.426228 0.198036 0.790369 0.051 Uiso 1 1 calc R U . . .
H45B H 1.378753 0.232123 0.769287 0.051 Uiso 1 1 calc R U . . .
O27 O 1.0220(6) 0.09444(12) 0.98881(12) 0.0956(15) Uani 1 1 d . . . . .
C92 C 2.1358(6) 0.31233(13) 1.06795(13) 0.0457(13) Uani 1 1 d . . . . .
H92A H 2.106384 0.331993 1.053101 0.055 Uiso 1 1 calc R U . . .
H92B H 2.253901 0.314603 1.074683 0.055 Uiso 1 1 calc R U . . .
C26 C 1.3193(5) 0.46783(14) 0.95459(12) 0.0412(12) Uani 1 1 d . . . . .
H26 H 1.322970 0.443140 0.958558 0.049 Uiso 1 1 calc R U . . .
C1 C 1.4971(6) 0.40807(13) 0.91638(12) 0.0422(12) Uani 1 1 d . . . . .
H1A H 1.529933 0.423577 0.934729 0.051 Uiso 1 1 calc R U . . .
H1B H 1.492605 0.383543 0.924489 0.051 Uiso 1 1 calc R U . . .
C50 C 0.8284(6) 0.13593(12) 0.67778(12) 0.0421(12) Uani 1 1 d . . . . .
H50 H 0.768132 0.122450 0.661964 0.051 Uiso 1 1 calc R U . . .
O19 O 0.9209(5) 0.59645(13) 0.71418(12) 0.0916(15) Uani 1 1 d . . . . .
O22 O 1.5555(5) 0.64424(12) 0.86056(15) 0.113(2) Uani 1 1 d . . . . .
C91 C 2.0321(5) 0.31428(13) 1.09714(13) 0.0451(13) Uani 1 1 d . . . . .
H91A H 2.061773 0.294597 1.111957 0.054 Uiso 1 1 calc R U . . .
H91B H 2.054555 0.336743 1.108690 0.054 Uiso 1 1 calc R U . . .
C3 C 1.6284(6) 0.37750(12) 0.87172(13) 0.0456(13) Uani 1 1 d . . . . .
H3A H 1.585630 0.357533 0.884194 0.055 Uiso 1 1 calc R U . . .
H3B H 1.743888 0.372106 0.866957 0.055 Uiso 1 1 calc R U . . .
C111 C 1.4815(6) 0.20227(12) 0.99235(13) 0.0433(13) Uani 1 1 d . . . . .
H111 H 1.380932 0.197070 1.002067 0.052 Uiso 1 1 calc R U . . .
C28 C 1.3073(6) 0.52678(16) 0.97523(14) 0.0537(15) Uani 1 1 d . . . . .
H28 H 1.302954 0.542510 0.992942 0.064 Uiso 1 1 calc R U . . .
C114 C 1.7776(6) 0.21611(13) 0.96344(13) 0.0481(13) Uani 1 1 d . . . . .
C97 C 1.8074(6) 0.18526(13) 1.10909(13) 0.0446(13) Uani 1 1 d . . . . .
H97 H 1.815663 0.160344 1.107170 0.053 Uiso 1 1 calc R U . . .
C56 C 1.2366(6) 0.21238(15) 0.86461(13) 0.0474(13) Uani 1 1 d . . . . .
H56 H 1.252002 0.236781 0.869083 0.057 Uiso 1 1 calc R U . . .
C103 C 1.4508(6) 0.33930(12) 0.99737(13) 0.0424(12) Uani 1 1 d . . . . .
H103 H 1.382627 0.337256 0.978265 0.051 Uiso 1 1 calc R U . . .
C95 C 1.7844(5) 0.23694(13) 1.14099(13) 0.0430(12) Uani 1 1 d . . . . .
H95 H 1.777668 0.248019 1.161358 0.052 Uiso 1 1 calc R U . . .
C11 C 1.8896(5) 0.47227(13) 0.93943(12) 0.0395(12) Uani 1 1 d . . . . .
H11 H 1.947501 0.457426 0.954495 0.047 Uiso 1 1 calc R U . . .
C70 C 1.8878(6) 0.52357(13) 0.63435(14) 0.0477(14) Uani 1 1 d . . . . .
C47 C 1.3312(6) 0.16308(13) 0.73896(13) 0.0449(13) Uani 1 1 d . . . . .
H47 H 1.445165 0.159337 0.744000 0.054 Uiso 1 1 calc R U . . .
C29 C 1.3086(6) 0.53966(14) 0.94423(15) 0.0526(15) Uani 1 1 d . . . . .
H29 H 1.303527 0.564403 0.940622 0.063 Uiso 1 1 calc R U . . .
O32 O 1.9716(6) 0.35058(12) 0.99818(15) 0.1080(19) Uani 1 1 d . . . . .
C32 C 1.2546(6) 0.26261(12) 0.81411(14) 0.0499(14) Uani 1 1 d . . . . .
H32A H 1.287338 0.275643 0.794820 0.060 Uiso 1 1 calc R U . . .
H32B H 1.344134 0.265031 0.830951 0.060 Uiso 1 1 calc R U . . .
C115 C 2.1891(5) 0.24757(14) 1.06695(14) 0.0470(14) Uani 1 1 d . . . . .
C7 C 1.3767(6) 0.39122(13) 0.78137(13) 0.0459(13) Uani 1 1 d . . . . .
H7 H 1.328761 0.395419 0.760454 0.055 Uiso 1 1 calc R U . . .
C27 C 1.3125(5) 0.49088(15) 0.98016(13) 0.0478(14) Uani 1 1 d . . . . .
H27 H 1.311435 0.481846 1.001435 0.057 Uiso 1 1 calc R U . . .
C19 C 1.4889(7) 0.55979(13) 0.77731(12) 0.0455(13) Uani 1 1 d . . . . .
H19 H 1.426787 0.577853 0.766515 0.055 Uiso 1 1 calc R U . . .
C6 C 1.4107(6) 0.35740(14) 0.79181(15) 0.0503(14) Uani 1 1 d . . . . .
H6 H 1.382620 0.337792 0.778412 0.060 Uiso 1 1 calc R U . . .
C116 C 2.1678(6) 0.21438(14) 1.05371(15) 0.0533(15) Uani 1 1 d . . . . .
H116 H 2.101460 0.211580 1.034451 0.064 Uiso 1 1 calc R U . . .
C110 C 1.5134(7) 0.18744(13) 0.96224(14) 0.0530(15) Uani 1 1 d . . . . .
H110 H 1.433220 0.172776 0.951577 0.064 Uiso 1 1 calc R U . . .
C74 C 1.7831(6) 0.51377(14) 0.58293(15) 0.0520(14) Uani 1 1 d . . . . .
H74 H 1.715224 0.500287 0.568310 0.062 Uiso 1 1 calc R U . . .
C59 C 1.1930(6) 0.14144(15) 0.85267(15) 0.0569(15) Uani 1 1 d . . . . .
H59 H 1.178414 0.116958 0.848500 0.068 Uiso 1 1 calc R U . . .
C76 C 1.3568(6) 0.45586(14) 0.59893(14) 0.0492(14) Uani 1 1 d . . . . .
C109 C 1.6572(7) 0.19395(14) 0.94848(14) 0.0555(15) Uani 1 1 d . . . . .
H109 H 1.677817 0.183431 0.928354 0.067 Uiso 1 1 calc R U . . .
C120 C 2.2879(6) 0.25150(16) 1.09488(16) 0.0645(18) Uani 1 1 d . . . . .
H120 H 2.304725 0.274159 1.104266 0.077 Uiso 1 1 calc R U . . .
C82 C 1.7380(6) 0.41636(13) 0.57566(14) 0.0508(14) Uani 1 1 d . . . . .
H82 H 1.813327 0.426121 0.591415 0.061 Uiso 1 1 calc R U . . .
C85 C 1.4095(6) 0.53750(14) 0.61349(16) 0.0533(15) Uani 1 1 d . . . . .
C43 C 0.7166(6) 0.16471(17) 0.82832(14) 0.0578(15) Uani 1 1 d . . . . .
H43 H 0.698817 0.140021 0.830155 0.069 Uiso 1 1 calc R U . . .
C68 C 1.5417(6) 0.39872(14) 0.65875(15) 0.0525(14) Uani 1 1 d . . . . .
H68 H 1.497234 0.394680 0.637546 0.063 Uiso 1 1 calc R U . . .
O29 O 1.0525(9) 0.15257(14) 1.00350(13) 0.132(2) Uani 1 1 d . . . . .
C71 C 1.9759(6) 0.55234(13) 0.62434(17) 0.0541(15) Uani 1 1 d . . . . .
H71 H 2.042951 0.565500 0.639351 0.065 Uiso 1 1 calc R U . . .
C84 C 1.4595(7) 0.41012(15) 0.55195(15) 0.0576(15) Uani 1 1 d . . . . .
C107 C 2.0435(7) 0.24380(15) 0.96660(14) 0.0544(15) Uani 1 1 d . . . . .
H107 H 2.146654 0.248573 0.957713 0.065 Uiso 1 1 calc R U . . .
C40 C 0.7722(6) 0.23525(16) 0.82245(16) 0.0574(17) Uani 1 1 d . . . . .
O33 O 2.0145(6) 0.40117(18) 1.02597(14) 0.135(2) Uani 1 1 d . . . . .
C38 C 1.1201(6) 0.26415(16) 0.71160(17) 0.0578(17) Uani 1 1 d . . . . .
H38 H 1.135334 0.240263 0.705463 0.069 Uiso 1 1 calc R U . . .
C31 C 1.0976(6) 0.27818(13) 0.82597(15) 0.0576(16) Uani 1 1 d . . . . .
H31A H 1.063148 0.264323 0.844648 0.069 Uiso 1 1 calc R U . . .
H31B H 1.119545 0.302646 0.833369 0.069 Uiso 1 1 calc R U . . .
C57 C 1.2279(6) 0.18886(17) 0.88955(14) 0.0545(15) Uani 1 1 d . . . . .
H57 H 1.238116 0.197281 0.911048 0.065 Uiso 1 1 calc R U . . .
C75 C 1.2977(7) 0.47981(14) 0.62450(16) 0.0600(16) Uani 1 1 d . . . . .
H75A H 1.193787 0.491144 0.616547 0.072 Uiso 1 1 calc R U . . .
H75B H 1.273197 0.465498 0.643579 0.072 Uiso 1 1 calc R U . . .
C58 C 1.2047(6) 0.15327(18) 0.88405(14) 0.0590(16) Uani 1 1 d . . . . .
H58 H 1.197055 0.137254 0.901467 0.071 Uiso 1 1 calc R U . . .
C77 C 1.2419(7) 0.44138(16) 0.57612(17) 0.0658(18) Uani 1 1 d D . . . .
H77 H 1.128489 0.447387 0.576626 0.079 Uiso 1 1 calc R U . . .
C72 C 1.9660(7) 0.56161(15) 0.59302(19) 0.0661(18) Uani 1 1 d . . . . .
H72 H 2.026134 0.581369 0.585845 0.079 Uiso 1 1 calc R U . . .
C79 C 1.5253(9) 0.38664(16) 0.52906(15) 0.0671(18) Uani 1 1 d . . . . .
H79 H 1.452631 0.375886 0.513394 0.081 Uiso 1 1 calc R U . . .
C67 C 1.5364(7) 0.37176(16) 0.68095(18) 0.0653(17) Uani 1 1 d . . . . .
H67 H 1.487243 0.349730 0.675291 0.078 Uiso 1 1 calc R U . . .
C119 C 2.3630(7) 0.2214(2) 1.10912(19) 0.078(2) Uani 1 1 d . . . . .
H119 H 2.432218 0.223991 1.128033 0.094 Uiso 1 1 calc R U . . .
C80 C 1.6858(8) 0.37934(16) 0.52902(16) 0.0676(17) Uani 1 1 d . . . . .
H80 H 1.727392 0.364612 0.512817 0.081 Uiso 1 1 calc R U . . .
C69 C 1.8944(7) 0.51079(15) 0.66827(15) 0.0665(17) Uani 1 1 d . . . . .
H69A H 1.921752 0.530608 0.683087 0.080 Uiso 1 1 calc R U . . .
H69B H 1.980971 0.492527 0.671312 0.080 Uiso 1 1 calc R U . . .
C34 C 1.0382(7) 0.30490(15) 0.7494(2) 0.071(2) Uani 1 1 d . . . . .
C42 C 0.6476(7) 0.1877(2) 0.84932(15) 0.077(2) Uani 1 1 d . . . . .
H42 H 0.579000 0.179014 0.865385 0.092 Uiso 1 1 calc R U . . .
C108 C 1.9281(7) 0.22368(16) 0.95028(14) 0.0602(16) Uani 1 1 d . . . . .
H108 H 1.950541 0.214705 0.929643 0.072 Uiso 1 1 calc R U . . .
C73 C 1.8668(7) 0.54207(15) 0.57116(17) 0.0660(17) Uani 1 1 d . . . . .
H73 H 1.857730 0.548139 0.549003 0.079 Uiso 1 1 calc R U . . .
O34 O 1.8893(7) 0.3058(2) 0.88772(16) 0.134(2) Uani 1 1 d . . . . .
H34 H 1.805298 0.301601 0.898096 0.200 Uiso 1 1 calc R U . . .
C78 C 1.2942(8) 0.41875(17) 0.55338(16) 0.0707(18) Uani 1 1 d D . . . .
H78 H 1.216361 0.408716 0.538257 0.085 Uiso 1 1 calc R U . . .
C62 C 1.4357(7) 0.51366(17) 0.66885(15) 0.0667(17) Uani 1 1 d . . . . .
H62A H 1.409621 0.491638 0.680349 0.080 Uiso 1 1 calc DR U . . .
H62B H 1.355780 0.531917 0.674954 0.080 Uiso 1 1 calc R U . . .
C64 C 1.6701(7) 0.43577(16) 0.69588(16) 0.0635(16) Uani 1 1 d . . . . .
C117 C 2.2417(7) 0.18514(16) 1.06813(18) 0.0701(19) Uani 1 1 d . . . . .
H117 H 2.226088 0.162515 1.058628 0.084 Uiso 1 1 calc R U . . .
C61 C 1.6065(8) 0.52543(16) 0.67927(17) 0.0745(19) Uani 1 1 d . . . . .
H61A H 1.608298 0.533012 0.702039 0.089 Uiso 1 1 calc R U . . .
H61B H 1.638049 0.545892 0.666124 0.089 Uiso 1 1 calc R U . . .
C66 C 1.6033(8) 0.37741(19) 0.71119(19) 0.075(2) Uani 1 1 d . . . . .
H66 H 1.603983 0.358955 0.726649 0.090 Uiso 1 1 calc R U . . .
C81 C 1.7926(7) 0.39354(15) 0.55304(15) 0.0621(16) Uani 1 1 d . . . . .
H81 H 1.905841 0.387181 0.553660 0.075 Uiso 1 1 calc R U . . .
C41 C 0.6774(7) 0.2231(2) 0.84713(17) 0.076(2) Uani 1 1 d . . . . .
H41 H 0.634313 0.239125 0.862150 0.091 Uiso 1 1 calc R U . . .
C39 C 0.7985(7) 0.27355(15) 0.81592(18) 0.076(2) Uani 1 1 d . . . . .
H39A H 0.707612 0.282583 0.801485 0.092 Uiso 1 1 calc R U . . .
H39B H 0.798506 0.286979 0.836320 0.092 Uiso 1 1 calc R U . . .
C86 C 1.3828(8) 0.53359(17) 0.58053(17) 0.0711(18) Uani 1 1 d . . . . .
H86 H 1.368783 0.510492 0.571959 0.085 Uiso 1 1 calc R U . . .
C118 C 2.3378(7) 0.18853(19) 1.09612(19) 0.079(2) Uani 1 1 d . . . . .
H118 H 2.386032 0.168322 1.106280 0.095 Uiso 1 1 calc R U . . .
C65 C 1.6686(8) 0.40919(19) 0.71923(16) 0.0758(19) Uani 1 1 d . . . . .
H65 H 1.712830 0.413443 0.740414 0.091 Uiso 1 1 calc R U . . .
C33 C 0.9616(9) 0.31109(15) 0.7800(2) 0.093(3) Uani 1 1 d . . . . .
H33A H 0.847207 0.319423 0.775592 0.111 Uiso 1 1 calc R U . . .
H33B H 1.022849 0.329968 0.791857 0.111 Uiso 1 1 calc R U . . .
C90 C 1.4288(8) 0.57220(16) 0.62485(19) 0.081(2) Uani 1 1 d . . . . .
H90 H 1.446094 0.576711 0.647202 0.097 Uiso 1 1 calc R U . . .
C37 C 1.1562(7) 0.2904(2) 0.69005(19) 0.082(2) Uani 1 1 d . . . . .
H37 H 1.195809 0.284758 0.669584 0.098 Uiso 1 1 calc R U . . .
C88 C 1.3967(8) 0.59532(19) 0.5709(2) 0.085(2) Uani 1 1 d . . . . .
H88 H 1.393406 0.614814 0.556546 0.102 Uiso 1 1 calc R U . . .
O28 O 1.2258(6) 0.1280(2) 0.96752(16) 0.177(3) Uani 1 1 d . . . . .
C63 C 1.7450(10) 0.47139(17) 0.70306(16) 0.083(2) Uani 1 1 d . . . . .
H63A H 1.690142 0.482039 0.721438 0.100 Uiso 1 1 calc R U . . .
H63B H 1.863100 0.468326 0.709497 0.100 Uiso 1 1 calc R U . . .
C87 C 1.3758(8) 0.56174(19) 0.55985(19) 0.083(2) Uani 1 1 d . . . . .
H87 H 1.356069 0.557762 0.537466 0.100 Uiso 1 1 calc R U . . .
C89 C 1.4220(9) 0.60012(18) 0.6027(3) 0.095(3) Uani 1 1 d . . . . .
H89 H 1.435972 0.623522 0.610590 0.114 Uiso 1 1 calc R U . . .
C122 C 1.0745(9) 0.3325(2) 0.7287(3) 0.101(4) Uani 1 1 d . . . . .
H122 H 1.058694 0.356252 0.735215 0.122 Uiso 1 1 calc R U . . .
C36 C 1.1331(9) 0.3254(2) 0.6991(3) 0.110(4) Uani 1 1 d . . . . .
H36 H 1.157610 0.344090 0.684843 0.132 Uiso 1 1 calc R U . . .
C121 C 1.9989(13) 0.3246(3) 0.9063(3) 0.148(4) Uani 1 1 d . . . . .
H12A H 2.031632 0.345753 0.894652 0.222 Uiso 1 1 calc R U . . .
H12B H 2.096404 0.310096 0.911559 0.222 Uiso 1 1 calc R U . . .
H12C H 1.948085 0.331627 0.926217 0.222 Uiso 1 1 calc R U . . .
O36 O 1.6727(11) 0.7082(2) 0.8415(2) 0.087(3) Uani 0.5 1 d G U P . .
H36A H 1.614629 0.694477 0.853375 0.130 Uiso 0.5 1 d G U P . .
H36B H 1.600110 0.718362 0.828497 0.130 Uiso 0.5 1 d G U P . .
Cl2 Cl 1.5838(11) 0.2723(3) 0.7280(2) 0.043(2) Uani 0.521(7) 1 d D U P A 1
O5 O 1.7006(8) 0.29356(19) 0.71085(18) 0.057(2) Uani 0.521(7) 1 d D U P A 1
O6 O 1.6772(8) 0.25354(18) 0.75335(18) 0.051(2) Uani 0.521(7) 1 d D U P A 1
O7 O 1.5117(18) 0.2462(4) 0.7063(3) 0.067(4) Uani 0.521(7) 1 d D U P A 1
O8 O 1.457(2) 0.2931(5) 0.7419(4) 0.049(4) Uani 0.521(7) 1 d D U P A 1
O6A O 1.490(2) 0.2862(5) 0.7485(3) 0.040(3) Uani 0.479(7) 1 d D . P A 2
Cl2A Cl 1.5695(9) 0.2693(3) 0.7222(2) 0.0290(17) Uani 0.479(7) 1 d D . P A 2
O7A O 1.7436(8) 0.26777(19) 0.7294(2) 0.051(3) Uani 0.479(7) 1 d D . P A 2
O5A O 1.5359(9) 0.28998(19) 0.69373(18) 0.057(3) Uani 0.479(7) 1 d D . P A 2
O8A O 1.4995(17) 0.2347(3) 0.7180(3) 0.049(3) Uani 0.479(7) 1 d D . P A 2
Cl4 Cl 1.4456(9) 0.29354(19) 0.91231(18) 0.0851(18) Uani 0.601(7) 1 d D U P B 1
O9 O 1.3730(11) 0.32662(18) 0.9161(2) 0.104(3) Uani 0.601(7) 1 d D U P B 1
O14 O 1.6151(12) 0.2975(4) 0.9284(2) 0.119(3) Uani 0.601(7) 1 d D U P B 1
O15 O 1.4820(12) 0.2872(3) 0.8796(2) 0.061(3) Uani 0.601(7) 1 d D U P B 1
O16 O 1.3689(15) 0.2639(3) 0.9251(3) 0.091(3) Uani 0.601(7) 1 d D U P B 1
O16A O 1.380(2) 0.2754(4) 0.9374(3) 0.076(4) Uani 0.399(7) 1 d D U P B 2
Cl4A Cl 1.4860(8) 0.2891(2) 0.9148(2) 0.0401(14) Uani 0.399(7) 1 d D U P B 2
O9A O 1.425(2) 0.2956(5) 0.8833(3) 0.072(4) Uani 0.399(7) 1 d D U P B 2
O14A O 1.548(2) 0.3203(3) 0.9291(3) 0.088(4) Uani 0.399(7) 1 d D U P B 2
O15A O 1.6239(14) 0.2658(3) 0.9137(3) 0.104(4) Uani 0.399(7) 1 d D U P B 2
O17 O 1.105(2) 0.5306(5) 0.4898(5) 0.187(7) Uani 0.489(7) 1 d DG U P C -1
H17A H 1.015368 0.540569 0.493688 0.280 Uiso 0.489(7) 1 calc R U P C -1
C1A C 1.113(3) 0.4973(5) 0.5057(6) 0.194(9) Uani 0.489(7) 1 d DG U P C -1
H1AA H 1.223710 0.487232 0.503847 0.291 Uiso 0.489(7) 1 calc R U P C -1
H1AB H 1.031129 0.481296 0.495726 0.291 Uiso 0.489(7) 1 calc R U P C -1
H1AC H 1.091572 0.500450 0.528469 0.291 Uiso 0.489(7) 1 calc DR U P C -1
Cl3 Cl 1.03284(17) 0.40621(4) 0.65471(4) 0.0598(4) Uani 1 1 d D U . . .
O10 O 0.973(2) 0.4376(3) 0.6376(4) 0.064(4) Uani 0.726(13) 1 d D U P D 1
O11 O 1.1776(8) 0.39404(17) 0.6396(2) 0.076(2) Uani 0.726(13) 1 d D U P D 1
O12 O 0.9100(16) 0.3795(3) 0.6518(3) 0.059(3) Uani 0.726(13) 1 d D U P D 1
O13 O 1.0656(15) 0.4143(2) 0.68912(17) 0.101(3) Uani 0.726(13) 1 d D U P D 1
O11A O 1.087(3) 0.3923(4) 0.6251(4) 0.058(4) Uani 0.274(13) 1 d D U P D 2
O10A O 0.970(6) 0.4399(7) 0.6446(11) 0.051(6) Uani 0.274(13) 1 d D U P D 2
O12A O 0.912(4) 0.3818(8) 0.6628(7) 0.043(5) Uani 0.274(13) 1 d D U P D 2
O13A O 1.158(2) 0.4115(6) 0.6794(6) 0.089(5) Uani 0.274(13) 1 d D U P D 2
O17A O 1.558(2) 0.4884(5) 0.5166(4) 0.161(6) Uani 0.511(7) 1 d DG U P C -2
H17B H 1.631276 0.484727 0.503334 0.241 Uiso 0.511(7) 1 calc R U P C -2
C1B C 1.400(2) 0.4837(5) 0.5010(5) 0.152(7) Uani 0.511(7) 1 d DG U P C -2
H1BA H 1.411544 0.473259 0.479741 0.228 Uiso 0.511(7) 1 calc R U P C -2
H1BB H 1.344455 0.506657 0.498675 0.228 Uiso 0.511(7) 1 calc R U P C -2
H1BC H 1.333564 0.468027 0.513982 0.228 Uiso 0.511(7) 1 calc DR U P C -2
O1A O 1.2697(13) 0.4801(2) 0.73913(17) 0.186(3) Uani 1 1 d G U . E -1
H1AD H 1.207934 0.494008 0.728465 0.280 Uiso 1 1 calc R U . E -1
C1C C 1.3190(10) 0.45202(18) 0.71889(19) 0.119(3) Uani 1 1 d G U . E -1
H1CA H 1.439511 0.451575 0.718445 0.178 Uiso 1 1 calc DR U . E -1
H1CB H 1.271540 0.455683 0.697057 0.178 Uiso 1 1 calc R U . E -1
H1CC H 1.279899 0.429510 0.727262 0.178 Uiso 1 1 calc R U . E -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 N5 2.003(3) . ?
Cu1 N4 1.981(4) . ?
Cu1 N3 1.994(4) . ?
Cu1 N2 2.432(4) . ?
Cu1 N1 2.021(4) . ?
Cu4 N19 2.021(3) . ?
Cu4 N16 2.014(4) . ?
Cu4 N18 2.081(4) . ?
Cu4 N20 1.965(4) . ?
Cu4 N17 2.228(4) . ?
Cu2 N10 2.003(4) . ?
Cu2 N7 2.377(4) . ?
Cu2 N9 1.978(5) . ?
Cu2 N8 1.985(5) . ?
Cu2 N6 2.029(4) . ?
Cu3 N14 1.991(4) . ?
Cu3 N15 2.019(4) . ?
Cu3 N13 1.987(4) . ?
Cu3 N12 2.413(4) . ?
Cu3 N11 2.019(5) . ?
Cl1 O1 1.441(3) . ?
Cl1 O4 1.440(3) . ?
Cl1 O3 1.433(4) . ?
Cl1 O2 1.416(4) . ?
Cl6 O25 1.433(3) . ?
Cl6 O23 1.421(4) . ?
Cl6 O24 1.412(4) . ?
Cl6 O22 1.412(4) . ?
Cl8 O30 1.432(3) . ?
Cl8 O31 1.402(4) . ?
Cl8 O32 1.389(4) . ?
Cl8 O33 1.414(5) . ?
Cl5 O20 1.423(4) . ?
Cl5 O18 1.407(4) . ?
Cl5 O21 1.418(4) . ?
Cl5 O19 1.413(4) . ?
Cl7 O26 1.407(4) . ?
Cl7 O27 1.444(5) . ?
Cl7 O29 1.390(5) . ?
Cl7 O28 1.416(6) . ?
N5 C23 1.381(6) . ?
N5 C16 1.312(5) . ?
N19 C100 1.333(6) . ?
N19 C104 1.337(6) . ?
N4 C14 1.348(5) . ?
N4 C10 1.349(5) . ?
N3 C8 1.342(6) . ?
N3 C4 1.356(6) . ?
N10 C53 1.382(6) . ?
N10 C46 1.330(5) . ?
N2 C25 1.438(6) . ?
N2 C2 1.483(5) . ?
N2 C15 1.490(6) . ?
N16 C93 1.473(6) . ?
N16 C99 1.496(5) . ?
N16 C91 1.501(5) . ?
N18 C94 1.345(6) . ?
N18 C98 1.359(6) . ?
N1 C9 1.488(6) . ?
N1 C1 1.499(6) . ?
N1 C3 1.496(6) . ?
N20 C106 1.328(6) . ?
N20 C113 1.375(6) . ?
N7 C55 1.434(6) . ?
N7 C45 1.464(6) . ?
N7 C32 1.501(6) . ?
N17 C105 1.488(6) . ?
N17 C92 1.490(6) . ?
N17 C115 1.469(6) . ?
N14 C70 1.351(6) . ?
N14 C74 1.326(7) . ?
N15 C83 1.387(6) . ?
N15 C76 1.328(6) . ?
N9 C44 1.353(6) . ?
N9 C40 1.351(6) . ?
N13 C68 1.337(7) . ?
N13 C64 1.342(7) . ?
C23 C24 1.415(6) . ?
C23 C22 1.413(6) . ?
C16 C15 1.519(6) . ?
C16 C17 1.412(6) . ?
N12 C85 1.429(7) . ?
N12 C75 1.471(7) . ?
N12 C62 1.458(7) . ?
C100 C101 1.398(6) . ?
C100 C99 1.507(6) . ?
N8 C38 1.339(8) . ?
N8 C34 1.361(7) . ?
N6 C31 1.507(6) . ?
N6 C39 1.491(8) . ?
N6 C33 1.502(9) . ?
C25 C30 1.401(6) . ?
C25 C26 1.394(7) . ?
C14 H14 0.9500 . ?
C14 C13 1.366(6) . ?
C94 C93 1.499(6) . ?
C94 C95 1.386(7) . ?
C10 C9 1.496(6) . ?
C10 C11 1.389(6) . ?
C8 H8 0.9500 . ?
C8 C7 1.374(6) . ?
C52 H52 0.9500 . ?
C52 C53 1.418(6) . ?
C52 C51 1.362(6) . ?
C13 H13 0.9500 . ?
C13 C12 1.390(6) . ?
C53 C54 1.406(6) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C106 C105 1.511(7) . ?
C106 C107 1.397(7) . ?
C104 H104 0.9500 . ?
C104 C103 1.382(6) . ?
C55 C60 1.392(7) . ?
C55 C56 1.390(7) . ?
C46 C45 1.506(7) . ?
C46 C47 1.410(7) . ?
C113 C112 1.425(7) . ?
C113 C114 1.412(7) . ?
C24 C18 1.411(7) . ?
C24 C19 1.418(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.521(6) . ?
C101 H101 0.9500 . ?
C101 C102 1.370(7) . ?
C98 H98 0.9500 . ?
C98 C97 1.369(7) . ?
N11 C69 1.496(7) . ?
N11 C61 1.525(7) . ?
N11 C63 1.469(8) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C51 H51 0.9500 . ?
C51 C50 1.405(7) . ?
C4 C5 1.382(6) . ?
C4 C3 1.500(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C102 H102 0.9500 . ?
C102 C103 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.373(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.402(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.359(6) . ?
C21 C20 1.406(7) . ?
C22 H22 0.9500 . ?
C44 H44 0.9500 . ?
C44 C43 1.363(7) . ?
C12 H12 0.9500 . ?
C12 C11 1.381(6) . ?
C54 C48 1.406(6) . ?
C54 C49 1.417(6) . ?
C96 H96 0.9500 . ?
C96 C97 1.364(7) . ?
C96 C95 1.389(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.361(7) . ?
C18 H18 0.9500 . ?
C105 H10A 0.9900 . ?
C105 H10B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.397(7) . ?
C112 H112 0.9500 . ?
C112 C111 1.368(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.368(7) . ?
C48 H48 0.9500 . ?
C48 C47 1.372(7) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C49 H49 0.9500 . ?
C49 C50 1.355(6) . ?
C83 C82 1.393(7) . ?
C83 C84 1.425(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C92 C91 1.514(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C50 H50 0.9500 . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C111 H111 0.9500 . ?
C111 C110 1.409(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(8) . ?
C28 C27 1.376(7) . ?
C114 C109 1.411(7) . ?
C114 C108 1.393(8) . ?
C97 H97 0.9500 . ?
C56 H56 0.9500 . ?
C56 C57 1.373(7) . ?
C103 H103 0.9500 . ?
C95 H95 0.9500 . ?
C11 H11 0.9500 . ?
C70 C71 1.380(7) . ?
C70 C69 1.492(8) . ?
C47 H47 0.9500 . ?
C29 H29 0.9500 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.509(7) . ?
C115 C116 1.380(7) . ?
C115 C120 1.389(8) . ?
C7 H7 0.9500 . ?
C7 C6 1.377(7) . ?
C27 H27 0.9500 . ?
C19 H19 0.9500 . ?
C6 H6 0.9500 . ?
C116 H116 0.9500 . ?
C116 C117 1.383(7) . ?
C110 H110 0.9500 . ?
C110 C109 1.349(8) . ?
C74 H74 0.9500 . ?
C74 C73 1.373(7) . ?
C59 H59 0.9500 . ?
C59 C58 1.380(8) . ?
C76 C75 1.496(8) . ?
C76 C77 1.410(7) . ?
C109 H109 0.9500 . ?
C120 H120 0.9500 . ?
C120 C119 1.410(8) . ?
C82 H82 0.9500 . ?
C82 C81 1.368(7) . ?
C85 C86 1.387(8) . ?
C85 C90 1.403(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.373(8) . ?
C68 H68 0.9500 . ?
C68 C67 1.380(8) . ?
C71 H71 0.9500 . ?
C71 C72 1.349(8) . ?
C84 C79 1.427(8) . ?
C84 C78 1.386(8) . ?
C107 H107 0.9500 . ?
C107 C108 1.364(8) . ?
C40 C41 1.392(9) . ?
C40 C39 1.493(8) . ?
C38 H38 0.9500 . ?
C38 C37 1.381(8) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C57 H57 0.9500 . ?
C57 C58 1.379(8) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C58 H58 0.9500 . ?
C77 H77 0.9500 . ?
C77 C78 1.361(8) . ?
C72 H72 0.9500 . ?
C72 C73 1.398(8) . ?
C79 H79 0.9500 . ?
C79 C80 1.333(8) . ?
C67 H67 0.9500 . ?
C67 C66 1.364(9) . ?
C119 H119 0.9500 . ?
C119 C118 1.370(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.399(8) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C34 C33 1.463(10) . ?
C34 C122 1.394(11) . ?
C42 H42 0.9500 . ?
C42 C41 1.367(9) . ?
C108 H108 0.9500 . ?
C73 H73 0.9500 . ?
O34 H34 0.8400 . ?
O34 C121 1.355(10) . ?
C78 H78 0.9500 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C61 1.501(8) . ?
C64 C65 1.400(8) . ?
C64 C63 1.505(8) . ?
C117 H117 0.9500 . ?
C117 C118 1.377(9) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C66 H66 0.9500 . ?
C66 C65 1.351(9) . ?
C81 H81 0.9500 . ?
C41 H41 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C86 H86 0.9500 . ?
C86 C87 1.370(8) . ?
C118 H118 0.9500 . ?
C65 H65 0.9500 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C90 H90 0.9500 . ?
C90 C89 1.402(10) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(11) . ?
C88 H88 0.9500 . ?
C88 C87 1.361(9) . ?
C88 C89 1.342(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C87 H87 0.9500 . ?
C89 H89 0.9500 . ?
C122 H122 0.9500 . ?
C122 C36 1.372(12) . ?
C36 H36 0.9500 . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
O36 H36A 0.8715 . ?
O36 H36B 0.8708 . ?
Cl2 O5 1.458(9) . ?
Cl2 O6 1.454(9) . ?
Cl2 O7 1.446(9) . ?
Cl2 O8 1.439(9) . ?
O6A Cl2A 1.444(10) . ?
Cl2A O7A 1.433(9) . ?
Cl2A O5A 1.436(9) . ?
Cl2A O8A 1.436(10) . ?
Cl4 O9 1.397(8) . ?
Cl4 O14 1.510(8) . ?
Cl4 O15 1.429(8) . ?
Cl4 O16 1.401(8) . ?
O16A Cl4A 1.405(11) . ?
Cl4A O9A 1.400(11) . ?
Cl4A O14A 1.407(10) . ?
Cl4A O15A 1.429(10) . ?
O17 H17A 0.8400 . ?
O17 C1A 1.4249 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
Cl3 O10 1.457(7) . ?
Cl3 O11 1.436(5) . ?
Cl3 O12 1.423(7) . ?
Cl3 O13 1.477(6) . ?
Cl3 O11A 1.432(11) . ?
Cl3 O10A 1.429(14) . ?
Cl3 O12A 1.401(13) . ?
Cl3 O13A 1.425(13) . ?
O17A H17B 0.8400 . ?
O17A C1B 1.4256 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
O1A H1AD 0.8400 . ?
O1A C1C 1.4263 . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 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
N5 Cu1 N2 79.79(13) . . ?
N5 Cu1 N1 164.31(15) . . ?
N4 Cu1 N5 101.01(14) . . ?
N4 Cu1 N3 158.76(14) . . ?
N4 Cu1 N2 94.11(13) . . ?
N4 Cu1 N1 83.81(15) . . ?
N3 Cu1 N5 94.86(15) . . ?
N3 Cu1 N2 102.59(13) . . ?
N3 Cu1 N1 84.67(15) . . ?
N1 Cu1 N2 85.00(14) . . ?
N19 Cu4 N18 126.57(14) . . ?
N19 Cu4 N17 131.72(14) . . ?
N16 Cu4 N19 83.83(14) . . ?
N16 Cu4 N18 82.98(15) . . ?
N16 Cu4 N17 86.55(15) . . ?
N18 Cu4 N17 98.76(14) . . ?
N20 Cu4 N19 99.42(15) . . ?
N20 Cu4 N16 166.92(15) . . ?
N20 Cu4 N18 104.67(15) . . ?
N20 Cu4 N17 81.84(15) . . ?
N10 Cu2 N7 79.89(14) . . ?
N10 Cu2 N6 164.82(16) . . ?
N9 Cu2 N10 102.15(16) . . ?
N9 Cu2 N7 94.59(15) . . ?
N9 Cu2 N8 157.00(18) . . ?
N9 Cu2 N6 84.1(2) . . ?
N8 Cu2 N10 94.18(19) . . ?
N8 Cu2 N7 104.24(15) . . ?
N8 Cu2 N6 84.2(2) . . ?
N6 Cu2 N7 85.87(15) . . ?
N14 Cu3 N15 102.44(17) . . ?
N14 Cu3 N12 93.00(15) . . ?
N14 Cu3 N11 83.51(19) . . ?
N15 Cu3 N12 78.91(16) . . ?
N15 Cu3 N11 163.89(19) . . ?
N13 Cu3 N14 156.38(17) . . ?
N13 Cu3 N15 94.66(18) . . ?
N13 Cu3 N12 106.32(16) . . ?
N13 Cu3 N11 84.4(2) . . ?
N11 Cu3 N12 85.89(18) . . ?
O4 Cl1 O1 108.7(2) . . ?
O3 Cl1 O1 109.3(2) . . ?
O3 Cl1 O4 109.0(2) . . ?
O2 Cl1 O1 109.0(3) . . ?
O2 Cl1 O4 109.8(3) . . ?
O2 Cl1 O3 111.0(3) . . ?
O23 Cl6 O25 109.9(2) . . ?
O24 Cl6 O25 109.2(2) . . ?
O24 Cl6 O23 107.6(3) . . ?
O24 Cl6 O22 112.2(3) . . ?
O22 Cl6 O25 109.5(3) . . ?
O22 Cl6 O23 108.4(3) . . ?
O31 Cl8 O30 110.2(2) . . ?
O31 Cl8 O33 110.3(4) . . ?
O32 Cl8 O30 109.1(3) . . ?
O32 Cl8 O31 108.9(3) . . ?
O32 Cl8 O33 107.2(4) . . ?
O33 Cl8 O30 111.0(3) . . ?
O18 Cl5 O20 110.0(3) . . ?
O18 Cl5 O21 109.5(3) . . ?
O18 Cl5 O19 109.1(3) . . ?
O21 Cl5 O20 109.5(2) . . ?
O19 Cl5 O20 110.3(3) . . ?
O19 Cl5 O21 108.5(3) . . ?
O26 Cl7 O27 108.7(3) . . ?
O26 Cl7 O28 109.2(4) . . ?
O29 Cl7 O26 113.3(4) . . ?
O29 Cl7 O27 108.2(3) . . ?
O29 Cl7 O28 110.3(4) . . ?
O28 Cl7 O27 106.9(4) . . ?
C23 N5 Cu1 123.5(3) . . ?
C16 N5 Cu1 115.7(3) . . ?
C16 N5 C23 120.7(4) . . ?
C100 N19 Cu4 113.4(3) . . ?
C100 N19 C104 117.8(4) . . ?
C104 N19 Cu4 128.5(3) . . ?
C14 N4 Cu1 127.5(3) . . ?
C14 N4 C10 118.9(4) . . ?
C10 N4 Cu1 113.2(3) . . ?
C8 N3 Cu1 127.8(3) . . ?
C8 N3 C4 118.3(4) . . ?
C4 N3 Cu1 113.9(3) . . ?
C53 N10 Cu2 125.3(3) . . ?
C46 N10 Cu2 114.6(3) . . ?
C46 N10 C53 119.7(4) . . ?
C25 N2 Cu1 123.3(2) . . ?
C25 N2 C2 115.2(4) . . ?
C25 N2 C15 112.8(3) . . ?
C2 N2 Cu1 91.8(3) . . ?
C2 N2 C15 116.0(3) . . ?
C15 N2 Cu1 95.1(3) . . ?
C93 N16 Cu4 106.3(3) . . ?
C93 N16 C99 111.2(4) . . ?
C93 N16 C91 112.0(4) . . ?
C99 N16 Cu4 109.0(3) . . ?
C99 N16 C91 111.1(3) . . ?
C91 N16 Cu4 107.1(3) . . ?
C94 N18 Cu4 111.3(3) . . ?
C94 N18 C98 118.2(4) . . ?
C98 N18 Cu4 129.2(3) . . ?
C9 N1 Cu1 106.7(3) . . ?
C9 N1 C1 109.8(4) . . ?
C9 N1 C3 112.7(3) . . ?
C1 N1 Cu1 107.1(3) . . ?
C3 N1 Cu1 108.8(3) . . ?
C3 N1 C1 111.5(4) . . ?
C106 N20 Cu4 114.0(3) . . ?
C106 N20 C113 119.0(4) . . ?
C113 N20 Cu4 126.7(3) . . ?
C55 N7 Cu2 120.7(3) . . ?
C55 N7 C45 114.1(4) . . ?
C55 N7 C32 115.4(4) . . ?
C45 N7 Cu2 96.5(3) . . ?
C45 N7 C32 114.2(4) . . ?
C32 N7 Cu2 93.1(2) . . ?
C105 N17 Cu4 98.2(3) . . ?
C105 N17 C92 114.3(4) . . ?
C92 N17 Cu4 97.6(3) . . ?
C115 N17 Cu4 118.3(3) . . ?
C115 N17 C105 112.1(4) . . ?
C115 N17 C92 114.7(4) . . ?
C70 N14 Cu3 113.0(4) . . ?
C74 N14 Cu3 128.2(4) . . ?
C74 N14 C70 118.1(5) . . ?
C83 N15 Cu3 125.9(3) . . ?
C76 N15 Cu3 114.2(4) . . ?
C76 N15 C83 119.7(4) . . ?
C44 N9 Cu2 127.3(4) . . ?
C40 N9 Cu2 113.4(4) . . ?
C40 N9 C44 118.8(5) . . ?
C68 N13 Cu3 127.2(4) . . ?
C68 N13 C64 118.4(5) . . ?
C64 N13 Cu3 113.7(4) . . ?
N5 C23 C24 120.4(4) . . ?
N5 C23 C22 120.3(4) . . ?
C22 C23 C24 119.2(4) . . ?
N5 C16 C15 119.3(4) . . ?
N5 C16 C17 121.5(4) . . ?
C17 C16 C15 119.2(4) . . ?
C85 N12 Cu3 120.2(3) . . ?
C85 N12 C75 113.0(5) . . ?
C85 N12 C62 118.0(5) . . ?
C75 N12 Cu3 95.1(3) . . ?
C62 N12 Cu3 91.8(3) . . ?
C62 N12 C75 115.1(5) . . ?
N19 C100 C101 122.3(4) . . ?
N19 C100 C99 116.2(4) . . ?
C101 C100 C99 121.3(4) . . ?
C38 N8 Cu2 126.9(4) . . ?
C38 N8 C34 118.9(6) . . ?
C34 N8 Cu2 113.8(5) . . ?
C31 N6 Cu2 106.6(3) . . ?
C39 N6 Cu2 106.5(3) . . ?
C39 N6 C31 109.8(5) . . ?
C39 N6 C33 112.8(5) . . ?
C33 N6 Cu2 108.6(4) . . ?
C33 N6 C31 112.2(4) . . ?
C30 C25 N2 118.9(4) . . ?
C26 C25 N2 123.1(4) . . ?
C26 C25 C30 117.9(5) . . ?
N4 C14 H14 118.6 . . ?
N4 C14 C13 122.8(4) . . ?
C13 C14 H14 118.6 . . ?
N18 C94 C93 114.2(4) . . ?
N18 C94 C95 122.1(4) . . ?
C95 C94 C93 123.7(5) . . ?
N4 C10 C9 115.8(4) . . ?
N4 C10 C11 121.3(4) . . ?
C11 C10 C9 122.9(4) . . ?
N3 C8 H8 118.5 . . ?
N3 C8 C7 123.0(5) . . ?
C7 C8 H8 118.5 . . ?
C53 C52 H52 120.2 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.5(5) . . ?
C14 C13 H13 120.8 . . ?
C14 C13 C12 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
N10 C53 C52 119.5(4) . . ?
N10 C53 C54 121.3(4) . . ?
C54 C53 C52 119.2(4) . . ?
N16 C93 C94 110.7(4) . . ?
N16 C93 H93A 109.5 . . ?
N16 C93 H93B 109.5 . . ?
C94 C93 H93A 109.5 . . ?
C94 C93 H93B 109.5 . . ?
H93A C93 H93B 108.1 . . ?
N20 C106 C105 116.7(5) . . ?
N20 C106 C107 122.6(5) . . ?
C107 C106 C105 120.6(5) . . ?
N19 C104 H104 118.4 . . ?
N19 C104 C103 123.1(5) . . ?
C103 C104 H104 118.4 . . ?
C60 C55 N7 118.2(5) . . ?
C56 C55 N7 123.1(4) . . ?
C56 C55 C60 118.7(5) . . ?
N10 C46 C45 118.6(4) . . ?
N10 C46 C47 121.7(4) . . ?
C47 C46 C45 119.6(4) . . ?
N20 C113 C112 119.8(4) . . ?
N20 C113 C114 121.1(5) . . ?
C114 C113 C112 119.1(4) . . ?
C23 C24 C19 119.6(4) . . ?
C18 C24 C23 117.6(4) . . ?
C18 C24 C19 122.8(4) . . ?
N2 C2 H2A 109.7 . . ?
N2 C2 H2B 109.7 . . ?
N2 C2 C1 109.9(4) . . ?
H2A C2 H2B 108.2 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
C100 C101 H101 120.6 . . ?
C102 C101 C100 118.9(5) . . ?
C102 C101 H101 120.6 . . ?
N18 C98 H98 118.9 . . ?
N18 C98 C97 122.2(5) . . ?
C97 C98 H98 118.9 . . ?
C69 N11 Cu3 105.4(4) . . ?
C69 N11 C61 109.6(4) . . ?
C61 N11 Cu3 106.0(4) . . ?
C63 N11 Cu3 110.0(4) . . ?
C63 N11 C69 111.0(5) . . ?
C63 N11 C61 114.3(5) . . ?
N1 C9 C10 109.1(3) . . ?
N1 C9 H9A 109.9 . . ?
N1 C9 H9B 109.9 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
H9A C9 H9B 108.3 . . ?
C52 C51 H51 119.2 . . ?
C52 C51 C50 121.5(5) . . ?
C50 C51 H51 119.2 . . ?
N3 C4 C5 121.2(5) . . ?
N3 C4 C3 116.5(4) . . ?
C5 C4 C3 122.2(4) . . ?
N2 C15 C16 113.4(3) . . ?
N2 C15 H15A 108.9 . . ?
N2 C15 H15B 108.9 . . ?
C16 C15 H15A 108.9 . . ?
C16 C15 H15B 108.9 . . ?
H15A C15 H15B 107.7 . . ?
C101 C102 H102 120.4 . . ?
C101 C102 C103 119.1(4) . . ?
C103 C102 H102 120.4 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(5) . . ?
C6 C5 H5 120.2 . . ?
C55 C60 H60 120.2 . . ?
C55 C60 C59 119.7(5) . . ?
C59 C60 H60 120.2 . . ?
C22 C21 H21 119.5 . . ?
C22 C21 C20 121.0(5) . . ?
C20 C21 H21 119.5 . . ?
C23 C22 H22 120.0 . . ?
C21 C22 C23 120.0(4) . . ?
C21 C22 H22 120.0 . . ?
N9 C44 H44 119.1 . . ?
N9 C44 C43 121.9(5) . . ?
C43 C44 H44 119.1 . . ?
C13 C12 H12 120.2 . . ?
C11 C12 C13 119.6(4) . . ?
C11 C12 H12 120.2 . . ?
C53 C54 C49 119.2(4) . . ?
C48 C54 C53 117.7(4) . . ?
C48 C54 C49 123.0(4) . . ?
C97 C96 H96 120.2 . . ?
C97 C96 C95 119.5(5) . . ?
C95 C96 H96 120.2 . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C24 C18 H18 119.8 . . ?
C17 C18 C24 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
N17 C105 C106 113.0(4) . . ?
N17 C105 H10A 109.0 . . ?
N17 C105 H10B 109.0 . . ?
C106 C105 H10A 109.0 . . ?
C106 C105 H10B 109.0 . . ?
H10A C105 H10B 107.8 . . ?
C25 C30 H30 119.9 . . ?
C29 C30 C25 120.1(5) . . ?
C29 C30 H30 119.9 . . ?
C113 C112 H112 120.1 . . ?
C111 C112 C113 119.8(5) . . ?
C111 C112 H112 120.1 . . ?
C21 C20 H20 119.6 . . ?
C19 C20 C21 120.7(5) . . ?
C19 C20 H20 119.6 . . ?
C54 C48 H48 119.8 . . ?
C47 C48 C54 120.4(5) . . ?
C47 C48 H48 119.8 . . ?
N16 C99 C100 110.1(4) . . ?
N16 C99 H99A 109.6 . . ?
N16 C99 H99B 109.6 . . ?
C100 C99 H99A 109.6 . . ?
C100 C99 H99B 109.6 . . ?
H99A C99 H99B 108.2 . . ?
C54 C49 H49 119.7 . . ?
C50 C49 C54 120.7(5) . . ?
C50 C49 H49 119.7 . . ?
N15 C83 C82 119.7(5) . . ?
N15 C83 C84 120.7(5) . . ?
C82 C83 C84 119.6(5) . . ?
N7 C45 C46 114.2(4) . . ?
N7 C45 H45A 108.7 . . ?
N7 C45 H45B 108.7 . . ?
C46 C45 H45A 108.7 . . ?
C46 C45 H45B 108.7 . . ?
H45A C45 H45B 107.6 . . ?
N17 C92 H92A 109.7 . . ?
N17 C92 H92B 109.7 . . ?
N17 C92 C91 109.6(4) . . ?
H92A C92 H92B 108.2 . . ?
C91 C92 H92A 109.7 . . ?
C91 C92 H92B 109.7 . . ?
C25 C26 H26 119.4 . . ?
C27 C26 C25 121.2(5) . . ?
C27 C26 H26 119.4 . . ?
N1 C1 C2 112.4(4) . . ?
N1 C1 H1A 109.1 . . ?
N1 C1 H1B 109.1 . . ?
C2 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
H1A C1 H1B 107.9 . . ?
C51 C50 H50 120.1 . . ?
C49 C50 C51 119.8(5) . . ?
C49 C50 H50 120.1 . . ?
N16 C91 C92 110.2(4) . . ?
N16 C91 H91A 109.6 . . ?
N16 C91 H91B 109.6 . . ?
C92 C91 H91A 109.6 . . ?
C92 C91 H91B 109.6 . . ?
H91A C91 H91B 108.1 . . ?
N1 C3 C4 112.1(4) . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C4 C3 H3A 109.2 . . ?
C4 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C112 C111 H111 119.7 . . ?
C112 C111 C110 120.6(5) . . ?
C110 C111 H111 119.7 . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C27 C28 C29 119.2(5) . . ?
C109 C114 C113 119.0(5) . . ?
C108 C114 C113 117.6(5) . . ?
C108 C114 C109 123.5(6) . . ?
C98 C97 H97 120.3 . . ?
C96 C97 C98 119.5(5) . . ?
C96 C97 H97 120.3 . . ?
C55 C56 H56 119.6 . . ?
C57 C56 C55 120.8(5) . . ?
C57 C56 H56 119.6 . . ?
C104 C103 H103 120.7 . . ?
C102 C103 C104 118.7(5) . . ?
C102 C103 H103 120.7 . . ?
C94 C95 C96 118.5(5) . . ?
C94 C95 H95 120.7 . . ?
C96 C95 H95 120.7 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 H11 120.5 . . ?
N14 C70 C71 121.8(5) . . ?
N14 C70 C69 115.0(5) . . ?
C71 C70 C69 123.2(5) . . ?
C46 C47 H47 120.4 . . ?
C48 C47 C46 119.2(5) . . ?
C48 C47 H47 120.4 . . ?
C30 C29 H29 119.6 . . ?
C28 C29 C30 120.8(5) . . ?
C28 C29 H29 119.6 . . ?
N7 C32 H32A 109.6 . . ?
N7 C32 H32B 109.6 . . ?
N7 C32 C31 110.3(4) . . ?
H32A C32 H32B 108.1 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
C116 C115 N17 119.3(5) . . ?
C116 C115 C120 119.2(5) . . ?
C120 C115 N17 121.4(5) . . ?
C8 C7 H7 120.8 . . ?
C8 C7 C6 118.4(5) . . ?
C6 C7 H7 120.8 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.8(5) . . ?
C28 C27 H27 119.6 . . ?
C24 C19 H19 120.3 . . ?
C20 C19 C24 119.5(4) . . ?
C20 C19 H19 120.3 . . ?
C5 C6 C7 119.5(5) . . ?
C5 C6 H6 120.2 . . ?
C7 C6 H6 120.2 . . ?
C115 C116 H116 119.6 . . ?
C115 C116 C117 120.8(6) . . ?
C117 C116 H116 119.6 . . ?
C111 C110 H110 119.8 . . ?
C109 C110 C111 120.4(5) . . ?
C109 C110 H110 119.8 . . ?
N14 C74 H74 118.2 . . ?
N14 C74 C73 123.5(5) . . ?
C73 C74 H74 118.2 . . ?
C60 C59 H59 119.5 . . ?
C58 C59 C60 121.0(5) . . ?
C58 C59 H59 119.5 . . ?
N15 C76 C75 119.2(5) . . ?
N15 C76 C77 121.4(5) . . ?
C77 C76 C75 119.4(5) . . ?
C114 C109 H109 119.4 . . ?
C110 C109 C114 121.2(6) . . ?
C110 C109 H109 119.4 . . ?
C115 C120 H120 120.5 . . ?
C115 C120 C119 119.1(6) . . ?
C119 C120 H120 120.5 . . ?
C83 C82 H82 120.1 . . ?
C81 C82 C83 119.8(5) . . ?
C81 C82 H82 120.1 . . ?
C86 C85 N12 121.0(5) . . ?
C86 C85 C90 116.3(6) . . ?
C90 C85 N12 122.7(6) . . ?
C44 C43 H43 120.4 . . ?
C44 C43 C42 119.3(6) . . ?
C42 C43 H43 120.4 . . ?
N13 C68 H68 118.7 . . ?
N13 C68 C67 122.6(6) . . ?
C67 C68 H68 118.7 . . ?
C70 C71 H71 120.3 . . ?
C72 C71 C70 119.3(5) . . ?
C72 C71 H71 120.3 . . ?
C83 C84 C79 117.6(5) . . ?
C78 C84 C83 117.6(6) . . ?
C78 C84 C79 124.8(6) . . ?
C106 C107 H107 120.7 . . ?
C108 C107 C106 118.6(5) . . ?
C108 C107 H107 120.7 . . ?
N9 C40 C41 121.3(6) . . ?
N9 C40 C39 115.6(6) . . ?
C41 C40 C39 123.0(6) . . ?
N8 C38 H38 118.5 . . ?
N8 C38 C37 123.0(6) . . ?
C37 C38 H38 118.5 . . ?
N6 C31 C32 112.9(5) . . ?
N6 C31 H31A 109.0 . . ?
N6 C31 H31B 109.0 . . ?
C32 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C56 C57 H57 119.3 . . ?
C56 C57 C58 121.4(6) . . ?
C58 C57 H57 119.3 . . ?
N12 C75 C76 113.6(4) . . ?
N12 C75 H75A 108.8 . . ?
N12 C75 H75B 108.8 . . ?
C76 C75 H75A 108.8 . . ?
C76 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C59 C58 H58 120.7 . . ?
C57 C58 C59 118.5(6) . . ?
C57 C58 H58 120.7 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(6) . . ?
C78 C77 H77 120.2 . . ?
C71 C72 H72 120.1 . . ?
C71 C72 C73 119.8(5) . . ?
C73 C72 H72 120.1 . . ?
C84 C79 H79 119.1 . . ?
C80 C79 C84 121.9(6) . . ?
C80 C79 H79 119.1 . . ?
C68 C67 H67 120.7 . . ?
C66 C67 C68 118.6(6) . . ?
C66 C67 H67 120.7 . . ?
C120 C119 H119 119.5 . . ?
C118 C119 C120 121.1(7) . . ?
C118 C119 H119 119.5 . . ?
C79 C80 H80 120.3 . . ?
C79 C80 C81 119.5(6) . . ?
C81 C80 H80 120.3 . . ?
N11 C69 H69A 109.9 . . ?
N11 C69 H69B 109.9 . . ?
C70 C69 N11 108.9(4) . . ?
C70 C69 H69A 109.9 . . ?
C70 C69 H69B 109.9 . . ?
H69A C69 H69B 108.3 . . ?
N8 C34 C33 117.5(6) . . ?
N8 C34 C122 120.5(8) . . ?
C122 C34 C33 121.9(7) . . ?
C43 C42 H42 120.0 . . ?
C41 C42 C43 120.1(7) . . ?
C41 C42 H42 120.0 . . ?
C114 C108 H108 119.5 . . ?
C107 C108 C114 120.9(6) . . ?
C107 C108 H108 119.5 . . ?
C74 C73 C72 117.4(6) . . ?
C74 C73 H73 121.3 . . ?
C72 C73 H73 121.3 . . ?
C121 O34 H34 109.5 . . ?
C84 C78 H78 119.5 . . ?
C77 C78 C84 121.0(6) . . ?
C77 C78 H78 119.5 . . ?
N12 C62 H62A 109.1 . . ?
N12 C62 H62B 109.1 . . ?
N12 C62 C61 112.6(5) . . ?
H62A C62 H62B 107.8 . . ?
C61 C62 H62A 109.1 . . ?
C61 C62 H62B 109.1 . . ?
N13 C64 C65 121.3(6) . . ?
N13 C64 C63 117.1(5) . . ?
C65 C64 C63 121.6(6) . . ?
C116 C117 H117 119.7 . . ?
C118 C117 C116 120.6(6) . . ?
C118 C117 H117 119.7 . . ?
N11 C61 H61A 109.5 . . ?
N11 C61 H61B 109.5 . . ?
C62 C61 N11 110.8(5) . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 108.1 . . ?
C67 C66 H66 119.9 . . ?
C65 C66 C67 120.2(6) . . ?
C65 C66 H66 119.9 . . ?
C82 C81 C80 121.6(6) . . ?
C82 C81 H81 119.2 . . ?
C80 C81 H81 119.2 . . ?
C40 C41 H41 120.7 . . ?
C42 C41 C40 118.6(6) . . ?
C42 C41 H41 120.7 . . ?
N6 C39 C40 109.7(4) . . ?
N6 C39 H39A 109.7 . . ?
N6 C39 H39B 109.7 . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C85 C86 H86 118.7 . . ?
C87 C86 C85 122.6(6) . . ?
C87 C86 H86 118.7 . . ?
C119 C118 C117 119.1(6) . . ?
C119 C118 H118 120.4 . . ?
C117 C118 H118 120.4 . . ?
C64 C65 H65 120.5 . . ?
C66 C65 C64 119.1(7) . . ?
C66 C65 H65 120.5 . . ?
N6 C33 H33A 109.1 . . ?
N6 C33 H33B 109.1 . . ?
C34 C33 N6 112.6(5) . . ?
C34 C33 H33A 109.1 . . ?
C34 C33 H33B 109.1 . . ?
H33A C33 H33B 107.8 . . ?
C85 C90 H90 120.5 . . ?
C89 C90 C85 119.0(7) . . ?
C89 C90 H90 120.5 . . ?
C38 C37 H37 120.8 . . ?
C38 C37 C36 118.4(8) . . ?
C36 C37 H37 120.8 . . ?
C87 C88 H88 120.9 . . ?
C89 C88 H88 120.9 . . ?
C89 C88 C87 118.1(7) . . ?
N11 C63 C64 112.9(5) . . ?
N11 C63 H63A 109.0 . . ?
N11 C63 H63B 109.0 . . ?
C64 C63 H63A 109.0 . . ?
C64 C63 H63B 109.0 . . ?
H63A C63 H63B 107.8 . . ?
C86 C87 H87 119.5 . . ?
C88 C87 C86 120.9(7) . . ?
C88 C87 H87 119.5 . . ?
C90 C89 H89 118.5 . . ?
C88 C89 C90 123.0(7) . . ?
C88 C89 H89 118.5 . . ?
C34 C122 H122 120.0 . . ?
C36 C122 C34 120.1(9) . . ?
C36 C122 H122 120.0 . . ?
C37 C36 H36 120.5 . . ?
C122 C36 C37 119.1(8) . . ?
C122 C36 H36 120.5 . . ?
O34 C121 H12A 109.5 . . ?
O34 C121 H12B 109.5 . . ?
O34 C121 H12C 109.5 . . ?
H12A C121 H12B 109.5 . . ?
H12A C121 H12C 109.5 . . ?
H12B C121 H12C 109.5 . . ?
H36A O36 H36B 104.3 . . ?
O6 Cl2 O5 107.3(8) . . ?
O7 Cl2 O5 108.9(9) . . ?
O7 Cl2 O6 107.5(9) . . ?
O8 Cl2 O5 113.1(11) . . ?
O8 Cl2 O6 109.5(8) . . ?
O8 Cl2 O7 110.4(11) . . ?
O7A Cl2A O6A 109.3(10) . . ?
O7A Cl2A O5A 110.0(7) . . ?
O7A Cl2A O8A 111.6(8) . . ?
O5A Cl2A O6A 108.2(8) . . ?
O8A Cl2A O6A 107.9(10) . . ?
O8A Cl2A O5A 109.8(8) . . ?
O9 Cl4 O14 104.0(8) . . ?
O9 Cl4 O15 111.5(7) . . ?
O9 Cl4 O16 118.5(8) . . ?
O15 Cl4 O14 102.4(8) . . ?
O16 Cl4 O14 108.9(8) . . ?
O16 Cl4 O15 110.1(8) . . ?
O16A Cl4A O14A 104.3(10) . . ?
O16A Cl4A O15A 107.4(10) . . ?
O9A Cl4A O16A 119.6(11) . . ?
O9A Cl4A O14A 110.5(11) . . ?
O9A Cl4A O15A 108.7(10) . . ?
O14A Cl4A O15A 105.4(9) . . ?
C1A O17 H17A 109.5 . . ?
O17 C1A H1AA 109.5 . . ?
O17 C1A H1AB 109.5 . . ?
O17 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
O10 Cl3 O13 110.2(7) . . ?
O11 Cl3 O10 108.0(8) . . ?
O11 Cl3 O13 112.2(5) . . ?
O12 Cl3 O10 108.9(9) . . ?
O12 Cl3 O11 108.7(7) . . ?
O12 Cl3 O13 108.8(5) . . ?
O10A Cl3 O11A 101.2(19) . . ?
O12A Cl3 O11A 102.3(14) . . ?
O12A Cl3 O10A 115(3) . . ?
O12A Cl3 O13A 113.7(16) . . ?
O13A Cl3 O11A 115.9(11) . . ?
O13A Cl3 O10A 109(2) . . ?
C1B O17A H17B 109.5 . . ?
O17A C1B H1BA 109.5 . . ?
O17A C1B H1BB 109.5 . . ?
O17A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
C1C O1A H1AD 109.5 . . ?
O1A C1C H1CA 109.5 . . ?
O1A C1C H1CB 109.5 . . ?
O1A C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 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
Cu1 N5 C23 C24 178.3(3) . . . . ?
Cu1 N5 C23 C22 -0.1(5) . . . . ?
Cu1 N5 C16 C15 -1.2(5) . . . . ?
Cu1 N5 C16 C17 -178.2(3) . . . . ?
Cu1 N4 C14 C13 171.8(3) . . . . ?
Cu1 N4 C10 C9 10.7(5) . . . . ?
Cu1 N4 C10 C11 -171.5(3) . . . . ?
Cu1 N3 C8 C7 176.6(3) . . . . ?
Cu1 N3 C4 C5 179.6(3) . . . . ?
Cu1 N3 C4 C3 -4.7(5) . . . . ?
Cu1 N2 C25 C30 70.0(5) . . . . ?
Cu1 N2 C25 C26 -110.7(4) . . . . ?
Cu1 N2 C2 C1 53.3(4) . . . . ?
Cu1 N2 C15 C16 -40.6(4) . . . . ?
Cu1 N1 C9 C10 35.6(4) . . . . ?
Cu1 N1 C1 C2 33.8(4) . . . . ?
Cu1 N1 C3 C4 -21.6(5) . . . . ?
Cu4 N19 C100 C101 -170.9(4) . . . . ?
Cu4 N19 C100 C99 14.3(5) . . . . ?
Cu4 N19 C104 C103 171.5(4) . . . . ?
Cu4 N16 C93 C94 40.4(4) . . . . ?
Cu4 N16 C99 C100 28.2(4) . . . . ?
Cu4 N16 C91 C92 34.5(4) . . . . ?
Cu4 N18 C94 C93 15.5(4) . . . . ?
Cu4 N18 C94 C95 -166.6(3) . . . . ?
Cu4 N18 C98 C97 164.8(3) . . . . ?
Cu4 N20 C106 C105 7.7(5) . . . . ?
Cu4 N20 C106 C107 -171.6(4) . . . . ?
Cu4 N20 C113 C112 -9.1(6) . . . . ?
Cu4 N20 C113 C114 173.0(3) . . . . ?
Cu4 N17 C105 C106 -38.7(4) . . . . ?
Cu4 N17 C92 C91 49.6(4) . . . . ?
Cu4 N17 C115 C116 64.5(6) . . . . ?
Cu4 N17 C115 C120 -115.5(5) . . . . ?
Cu2 N10 C53 C52 -7.0(6) . . . . ?
Cu2 N10 C53 C54 172.1(3) . . . . ?
Cu2 N10 C46 C45 2.9(5) . . . . ?
Cu2 N10 C46 C47 -172.5(3) . . . . ?
Cu2 N7 C55 C60 70.0(5) . . . . ?
Cu2 N7 C55 C56 -110.1(4) . . . . ?
Cu2 N7 C45 C46 -39.9(4) . . . . ?
Cu2 N7 C32 C31 52.0(4) . . . . ?
Cu2 N9 C44 C43 172.2(4) . . . . ?
Cu2 N9 C40 C41 -172.4(4) . . . . ?
Cu2 N9 C40 C39 11.7(5) . . . . ?
Cu2 N8 C38 C37 174.4(3) . . . . ?
Cu2 N8 C34 C33 0.2(6) . . . . ?
Cu2 N8 C34 C122 -176.1(4) . . . . ?
Cu2 N6 C31 C32 32.2(5) . . . . ?
Cu2 N6 C39 C40 34.4(6) . . . . ?
Cu2 N6 C33 C34 -19.0(6) . . . . ?
Cu3 N14 C70 C71 -171.4(4) . . . . ?
Cu3 N14 C70 C69 10.3(6) . . . . ?
Cu3 N14 C74 C73 169.7(4) . . . . ?
Cu3 N15 C83 C82 -3.9(6) . . . . ?
Cu3 N15 C83 C84 175.0(4) . . . . ?
Cu3 N15 C76 C75 3.4(6) . . . . ?
Cu3 N15 C76 C77 -175.5(4) . . . . ?
Cu3 N13 C68 C67 170.2(4) . . . . ?
Cu3 N13 C64 C65 -171.1(4) . . . . ?
Cu3 N13 C64 C63 7.8(7) . . . . ?
Cu3 N12 C85 C86 73.0(6) . . . . ?
Cu3 N12 C85 C90 -106.9(6) . . . . ?
Cu3 N12 C75 C76 -42.7(5) . . . . ?
Cu3 N12 C62 C61 52.3(5) . . . . ?
Cu3 N11 C69 C70 39.7(5) . . . . ?
Cu3 N11 C61 C62 36.0(6) . . . . ?
Cu3 N11 C63 C64 -11.0(7) . . . . ?
N5 C23 C24 C18 -1.1(6) . . . . ?
N5 C23 C24 C19 -179.5(4) . . . . ?
N5 C23 C22 C21 179.4(4) . . . . ?
N5 C16 C15 N2 35.2(6) . . . . ?
N5 C16 C17 C18 0.3(7) . . . . ?
N19 C100 C101 C102 -3.0(7) . . . . ?
N19 C100 C99 N16 -28.7(6) . . . . ?
N19 C104 C103 C102 -0.1(7) . . . . ?
N4 C14 C13 C12 -1.4(7) . . . . ?
N4 C10 C9 N1 -31.7(6) . . . . ?
N4 C10 C11 C12 -1.3(7) . . . . ?
N3 C8 C7 C6 3.5(7) . . . . ?
N3 C4 C5 C6 3.4(7) . . . . ?
N3 C4 C3 N1 18.0(6) . . . . ?
N10 C53 C54 C48 -0.4(7) . . . . ?
N10 C53 C54 C49 -180.0(4) . . . . ?
N10 C46 C45 N7 31.2(6) . . . . ?
N10 C46 C47 C48 -0.2(7) . . . . ?
N2 C25 C30 C29 178.0(4) . . . . ?
N2 C25 C26 C27 -178.6(4) . . . . ?
N2 C2 C1 N1 -67.7(5) . . . . ?
N18 C94 C93 N16 -38.3(5) . . . . ?
N18 C94 C95 C96 -0.5(7) . . . . ?
N18 C98 C97 C96 -0.8(7) . . . . ?
N20 C106 C105 N17 25.5(6) . . . . ?
N20 C106 C107 C108 -2.2(8) . . . . ?
N20 C113 C112 C111 -177.4(4) . . . . ?
N20 C113 C114 C109 177.7(4) . . . . ?
N20 C113 C114 C108 -1.8(7) . . . . ?
N7 C55 C60 C59 -179.2(4) . . . . ?
N7 C55 C56 C57 179.5(4) . . . . ?
N7 C32 C31 N6 -64.6(6) . . . . ?
N17 C92 C91 N16 -61.3(5) . . . . ?
N17 C115 C116 C117 -179.2(5) . . . . ?
N17 C115 C120 C119 179.5(5) . . . . ?
N14 C70 C71 C72 0.2(8) . . . . ?
N14 C70 C69 N11 -34.3(6) . . . . ?
N14 C74 C73 C72 0.0(9) . . . . ?
N15 C83 C82 C81 179.7(5) . . . . ?
N15 C83 C84 C79 -179.9(5) . . . . ?
N15 C83 C84 C78 -1.1(8) . . . . ?
N15 C76 C75 N12 33.6(7) . . . . ?
N15 C76 C77 C78 0.8(9) . . . . ?
N9 C44 C43 C42 -0.3(8) . . . . ?
N9 C40 C41 C42 -1.8(8) . . . . ?
N9 C40 C39 N6 -31.6(7) . . . . ?
N13 C68 C67 C66 -1.3(8) . . . . ?
N13 C64 C65 C66 0.5(9) . . . . ?
N13 C64 C63 N11 2.4(9) . . . . ?
C23 N5 C16 C15 175.1(4) . . . . ?
C23 N5 C16 C17 -1.9(6) . . . . ?
C23 C24 C18 C17 -0.5(7) . . . . ?
C23 C24 C19 C20 0.5(7) . . . . ?
C16 N5 C23 C24 2.3(6) . . . . ?
C16 N5 C23 C22 -176.1(4) . . . . ?
C16 C17 C18 C24 0.9(7) . . . . ?
N12 C85 C86 C87 -179.7(6) . . . . ?
N12 C85 C90 C89 179.1(6) . . . . ?
N12 C62 C61 N11 -68.4(7) . . . . ?
C100 N19 C104 C103 -2.3(7) . . . . ?
C100 C101 C102 C103 0.5(7) . . . . ?
N8 C38 C37 C36 -0.3(8) . . . . ?
N8 C34 C33 N6 13.0(7) . . . . ?
N8 C34 C122 C36 1.8(9) . . . . ?
C25 N2 C2 C1 -75.2(5) . . . . ?
C25 N2 C15 C16 88.9(4) . . . . ?
C25 C30 C29 C28 1.4(7) . . . . ?
C25 C26 C27 C28 -0.1(7) . . . . ?
C14 N4 C10 C9 -176.6(4) . . . . ?
C14 N4 C10 C11 1.2(7) . . . . ?
C14 C13 C12 C11 1.3(7) . . . . ?
C94 N18 C98 C97 -0.4(6) . . . . ?
C10 N4 C14 C13 0.2(7) . . . . ?
C8 N3 C4 C5 -2.3(6) . . . . ?
C8 N3 C4 C3 173.3(4) . . . . ?
C8 C7 C6 C5 -2.3(7) . . . . ?
C52 C53 C54 C48 178.6(4) . . . . ?
C52 C53 C54 C49 -0.9(7) . . . . ?
C52 C51 C50 C49 -1.7(7) . . . . ?
C13 C12 C11 C10 0.0(7) . . . . ?
C53 N10 C46 C45 176.3(4) . . . . ?
C53 N10 C46 C47 0.8(6) . . . . ?
C53 C52 C51 C50 0.4(7) . . . . ?
C53 C54 C48 C47 1.0(7) . . . . ?
C53 C54 C49 C50 -0.4(7) . . . . ?
C93 N16 C99 C100 -88.6(5) . . . . ?
C93 N16 C91 C92 150.7(4) . . . . ?
C93 C94 C95 C96 177.2(4) . . . . ?
C106 N20 C113 C112 176.5(4) . . . . ?
C106 N20 C113 C114 -1.3(7) . . . . ?
C106 C107 C108 C114 -1.1(8) . . . . ?
C104 N19 C100 C101 3.9(6) . . . . ?
C104 N19 C100 C99 -171.0(4) . . . . ?
C55 N7 C45 C46 87.9(5) . . . . ?
C55 N7 C32 C31 -74.3(5) . . . . ?
C55 C60 C59 C58 -0.1(7) . . . . ?
C55 C56 C57 C58 -0.4(7) . . . . ?
C46 N10 C53 C52 -179.5(4) . . . . ?
C46 N10 C53 C54 -0.5(6) . . . . ?
C113 N20 C106 C105 -177.3(4) . . . . ?
C113 N20 C106 C107 3.4(7) . . . . ?
C113 C112 C111 C110 -1.2(7) . . . . ?
C113 C114 C109 C110 0.5(8) . . . . ?
C113 C114 C108 C107 3.0(8) . . . . ?
C24 C23 C22 C21 0.9(7) . . . . ?
C2 N2 C25 C30 -179.4(4) . . . . ?
C2 N2 C25 C26 -0.2(6) . . . . ?
C2 N2 C15 C16 -135.1(4) . . . . ?
C101 C100 C99 N16 156.4(4) . . . . ?
C101 C102 C103 C104 1.0(7) . . . . ?
C98 N18 C94 C93 -176.8(4) . . . . ?
C98 N18 C94 C95 1.1(6) . . . . ?
C9 N1 C1 C2 149.4(4) . . . . ?
C9 N1 C3 C4 -139.8(4) . . . . ?
C9 C10 C11 C12 176.3(4) . . . . ?
C51 C52 C53 N10 180.0(4) . . . . ?
C51 C52 C53 C54 0.9(7) . . . . ?
C4 N3 C8 C7 -1.2(7) . . . . ?
C4 C5 C6 C7 -1.0(7) . . . . ?
C15 N2 C25 C30 -43.0(5) . . . . ?
C15 N2 C25 C26 136.2(4) . . . . ?
C15 N2 C2 C1 149.9(4) . . . . ?
C15 C16 C17 C18 -176.7(4) . . . . ?
C5 C4 C3 N1 -166.4(4) . . . . ?
C60 C55 C56 C57 -0.6(7) . . . . ?
C60 C59 C58 C57 -0.8(8) . . . . ?
C21 C20 C19 C24 0.3(7) . . . . ?
C22 C23 C24 C18 177.3(4) . . . . ?
C22 C23 C24 C19 -1.1(6) . . . . ?
C22 C21 C20 C19 -0.4(7) . . . . ?
C44 N9 C40 C41 -0.3(7) . . . . ?
C44 N9 C40 C39 -176.3(4) . . . . ?
C44 C43 C42 C41 -1.9(9) . . . . ?
C54 C48 C47 C46 -0.8(7) . . . . ?
C54 C49 C50 C51 1.7(7) . . . . ?
C17 C16 C15 N2 -147.7(4) . . . . ?
C18 C24 C19 C20 -177.8(5) . . . . ?
C105 N17 C92 C91 152.2(4) . . . . ?
C105 N17 C115 C116 -48.6(6) . . . . ?
C105 N17 C115 C120 131.4(5) . . . . ?
C105 C106 C107 C108 178.5(5) . . . . ?
C30 C25 C26 C27 0.6(7) . . . . ?
C112 C113 C114 C109 -0.2(7) . . . . ?
C112 C113 C114 C108 -179.7(4) . . . . ?
C112 C111 C110 C109 1.5(8) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C48 C54 C49 C50 -179.9(5) . . . . ?
C99 N16 C93 C94 158.9(4) . . . . ?
C99 N16 C91 C92 -84.4(5) . . . . ?
C99 C100 C101 C102 171.6(4) . . . . ?
C49 C54 C48 C47 -179.4(5) . . . . ?
C83 N15 C76 C75 178.1(5) . . . . ?
C83 N15 C76 C77 -0.8(7) . . . . ?
C83 C82 C81 C80 1.5(9) . . . . ?
C83 C84 C79 C80 -1.2(9) . . . . ?
C83 C84 C78 C77 1.2(9) . . . . ?
C45 N7 C55 C60 -44.1(5) . . . . ?
C45 N7 C55 C56 135.8(4) . . . . ?
C45 N7 C32 C31 150.5(4) . . . . ?
C45 C46 C47 C48 -175.6(4) . . . . ?
C92 N17 C105 C106 -140.9(4) . . . . ?
C92 N17 C115 C116 178.9(4) . . . . ?
C92 N17 C115 C120 -1.1(6) . . . . ?
C26 C25 C30 C29 -1.3(6) . . . . ?
C1 N1 C9 C10 -80.1(5) . . . . ?
C1 N1 C3 C4 96.3(5) . . . . ?
C91 N16 C93 C94 -76.2(5) . . . . ?
C91 N16 C99 C100 146.0(4) . . . . ?
C3 N1 C9 C10 155.0(4) . . . . ?
C3 N1 C1 C2 -85.1(5) . . . . ?
C3 C4 C5 C6 -172.0(5) . . . . ?
C111 C110 C109 C114 -1.1(8) . . . . ?
C114 C113 C112 C111 0.5(7) . . . . ?
C97 C96 C95 C94 -0.7(7) . . . . ?
C56 C55 C60 C59 0.8(7) . . . . ?
C56 C57 C58 C59 1.1(8) . . . . ?
C95 C94 C93 N16 143.9(4) . . . . ?
C95 C96 C97 C98 1.3(7) . . . . ?
C11 C10 C9 N1 150.6(4) . . . . ?
C70 N14 C74 C73 0.3(8) . . . . ?
C70 C71 C72 C73 0.1(9) . . . . ?
C47 C46 C45 N7 -153.2(4) . . . . ?
C29 C28 C27 C26 0.2(7) . . . . ?
C32 N7 C55 C60 -179.4(4) . . . . ?
C32 N7 C55 C56 0.6(6) . . . . ?
C32 N7 C45 C46 -136.3(4) . . . . ?
C115 N17 C105 C106 86.4(5) . . . . ?
C115 N17 C92 C91 -76.4(5) . . . . ?
C115 C116 C117 C118 0.3(9) . . . . ?
C115 C120 C119 C118 -1.0(9) . . . . ?
C27 C28 C29 C30 -0.8(8) . . . . ?
C19 C24 C18 C17 177.9(5) . . . . ?
C116 C115 C120 C119 -0.5(8) . . . . ?
C116 C117 C118 C119 -1.7(10) . . . . ?
C74 N14 C70 C71 -0.4(7) . . . . ?
C74 N14 C70 C69 -178.7(5) . . . . ?
C76 N15 C83 C82 -178.0(5) . . . . ?
C76 N15 C83 C84 1.0(7) . . . . ?
C76 C77 C78 C84 -1.0(10) . . . . ?
C109 C114 C108 C107 -176.5(5) . . . . ?
C120 C115 C116 C117 0.8(8) . . . . ?
C120 C119 C118 C117 2.1(10) . . . . ?
C82 C83 C84 C79 -0.9(8) . . . . ?
C82 C83 C84 C78 177.8(5) . . . . ?
C85 N12 C75 C76 83.2(6) . . . . ?
C85 N12 C62 C61 -73.6(6) . . . . ?
C85 C86 C87 C88 0.6(11) . . . . ?
C85 C90 C89 C88 0.5(11) . . . . ?
C43 C42 C41 C40 2.9(9) . . . . ?
C68 N13 C64 C65 0.2(8) . . . . ?
C68 N13 C64 C63 179.1(5) . . . . ?
C68 C67 C66 C65 1.9(9) . . . . ?
C71 C70 C69 N11 147.4(5) . . . . ?
C71 C72 C73 C74 -0.1(9) . . . . ?
C84 C83 C82 C81 0.7(8) . . . . ?
C84 C79 C80 C81 3.4(9) . . . . ?
C107 C106 C105 N17 -155.2(4) . . . . ?
C40 N9 C44 C43 1.4(7) . . . . ?
C38 N8 C34 C33 173.8(5) . . . . ?
C38 N8 C34 C122 -2.5(7) . . . . ?
C38 C37 C36 C122 -0.5(9) . . . . ?
C31 N6 C39 C40 -80.7(5) . . . . ?
C31 N6 C33 C34 98.6(6) . . . . ?
C75 N12 C85 C86 -38.1(7) . . . . ?
C75 N12 C85 C90 142.1(6) . . . . ?
C75 N12 C62 C61 148.8(5) . . . . ?
C75 C76 C77 C78 -178.1(6) . . . . ?
C77 C76 C75 N12 -147.4(5) . . . . ?
C79 C84 C78 C77 179.8(6) . . . . ?
C79 C80 C81 C82 -3.6(9) . . . . ?
C67 C66 C65 C64 -1.6(10) . . . . ?
C69 N11 C61 C62 149.3(5) . . . . ?
C69 N11 C63 C64 -127.3(6) . . . . ?
C69 C70 C71 C72 178.4(5) . . . . ?
C34 N8 C38 C37 1.8(7) . . . . ?
C34 C122 C36 C37 -0.3(11) . . . . ?
C108 C114 C109 C110 180.0(5) . . . . ?
C78 C84 C79 C80 -179.8(6) . . . . ?
C62 N12 C85 C86 -176.4(5) . . . . ?
C62 N12 C85 C90 3.7(8) . . . . ?
C62 N12 C75 C76 -137.1(5) . . . . ?
C64 N13 C68 C67 0.2(8) . . . . ?
C61 N11 C69 C70 -74.0(6) . . . . ?
C61 N11 C63 C64 108.2(6) . . . . ?
C41 C40 C39 N6 152.6(5) . . . . ?
C39 N6 C31 C32 147.1(5) . . . . ?
C39 N6 C33 C34 -136.8(5) . . . . ?
C39 C40 C41 C42 173.8(5) . . . . ?
C86 C85 C90 C89 -0.8(9) . . . . ?
C65 C64 C63 N11 -178.7(6) . . . . ?
C33 N6 C31 C32 -86.6(6) . . . . ?
C33 N6 C39 C40 153.4(5) . . . . ?
C33 C34 C122 C36 -174.3(6) . . . . ?
C90 C85 C86 C87 0.2(9) . . . . ?
C63 N11 C69 C70 158.8(5) . . . . ?
C63 N11 C61 C62 -85.5(7) . . . . ?
C63 C64 C65 C66 -178.4(6) . . . . ?
C87 C88 C89 C90 0.4(12) . . . . ?
C89 C88 C87 C86 -0.9(11) . . . . ?
C122 C34 C33 N6 -170.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_3-iso-metqen-cu(clo4)2-240614_autored
_database_code_depnum_ccdc_archive 'CCDC 2375987'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C33 H31 Cu N5, 2(Cl O4), 0.5(C H Cl3), 0.5(C2 H3 N), C1 H4 O1'
_chemical_formula_sum            'C35.50 H37 Cl3.50 Cu N5.50 O9'
_chemical_formula_weight         872.32
_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           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   18.6631(5)
_cell_length_b                   15.1459(3)
_cell_length_c                   28.2417(9)
_cell_angle_alpha                90
_cell_angle_beta                 105.021(3)
_cell_angle_gamma                90
_cell_volume                     7710.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    17352
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8860
_cell_measurement_theta_min      2.2480
_shelx_estimated_absorpt_T_max   0.926
_shelx_estimated_absorpt_T_min   0.859
_exptl_absorpt_coefficient_mu    0.870
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75993
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.109a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3592
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 21 8 0.0738
-25 5 15 0.0989
-25 -7 10 0.1022
-1 -21 -8 0.0844
26 1 -13 0.0752
-14 17 17 0.0894
3 -6 36 0.0560
14 -18 -13 0.1137
-2 5 -37 0.0280

_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0450
_diffrn_reflns_av_unetI/netI     0.0566
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.812
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            55167
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.812
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.157
_diffrn_reflns_theta_min         2.009
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.812
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -88.00  -7.00   0.50   30.00    --  -13.52 -46.00 -65.00  162
  2  ω    -40.00  64.00   0.50   30.00    --  -13.52  46.00  84.00  208
  3  ω     47.00  76.00   0.50   30.00    --   12.43 178.00 -60.00   58
  4  ω     46.00  88.00   0.50   30.00    --   12.43 178.00 -90.00   84
  5  ω    -99.00 -65.00   0.50   30.00    --  -13.52-178.00-180.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12505
_reflns_number_total             18533
_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 1.171.43.109a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 43.109a 64-bit (release 21-02-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.109a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.205
_refine_diff_density_rms         0.107
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         18533
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.042
_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)+(0.1208P)²+11.5028P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2010
_refine_ls_wR_factor_ref         0.2224
_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 C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C17-O67
 1.32 with sigma of 0.01
 O17-C68
 1.32 with sigma of 0.01
 C68A-O17A
 1.32 with sigma of 0.01
 C17A-O67A
 1.32 with sigma of 0.01
 O67-C17 \\sim O67A-C17A
 with sigma of 0.02
 O17-C68 \\sim O17A-C68A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O67A \\sim C17A \\sim O67 \\sim C17: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
C68 \\sim C68A \\sim O17 \\sim O17A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(O17A) \\sim Ueq, Uanis(C68A) \\sim Ueq, Uanis(O17) \\sim Ueq, Uanis(C68)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 O67A, C17A, O67, C17
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O17, C68, O17A, C68A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O67A)=Sof(H67B)=Sof(C17A)=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(1)
 Sof(O67)=Sof(H67A)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(1)
 Sof(O17A)=Sof(H17G)=Sof(C68A)=Sof(H68D)=Sof(H68E)=Sof(H68F)=1-FVAR(2)
 Sof(O17)=Sof(H17)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C71(H71)
6.b Secondary CH2 refined with riding coordinates:
 C56(H56A,H56B), C23(H23A,H23B), C2(H2A,H2B), C13(H13A,H13B), C35(H35A,H35B),
 C1(H1A,H1B), C36(H36A,H36B), C3(H3A,H3B), C34(H34A,H34B), C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C24(H24), C26(H26), C57(H57), C14(H14), C30(H30), C4(H4), C6(H6), C28(H28),
 C16(H16), C59(H59), C47(H47), C29(H29), C10(H10), C7(H7), C37(H37), C67(H67),
 C27(H27), C20(H20), C43(H43), C39(H39), C63(H63), C62(H62), C8(H8), C53(H53),
 C18(H18), C9(H9), C60(H60), C19(H19), C61(H61), C49(H49), C40(H40), C42(H42),
 C41(H41), C52(H52), C50(H50), C51(H51)
6.d Tetrahedral OH refined with riding coordinates:
 O67A(H67B), O17(H17), O17A(H17G)
6.e Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C66(H66A,H66B,H66C), C70(H70A,H70B,H70C), C17(H17A,H17B,
 H17C), C17A(H17D,H17E,H17F), C68(H68A,H68B,H68C), C68A(H68D,H68E,H68F)
6.f Idealised tetrahedral OH refined as rotating group:
 O67(H67A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.31135(2) 0.26201(3) 0.67548(2) 0.02718(13) Uani 1 1 d . . . . .
Cu2 Cu 0.18314(3) -0.13786(3) 0.84199(2) 0.02835(13) Uani 1 1 d . . . . .
Cl4 Cl 0.07185(6) 0.26234(7) 0.76434(5) 0.0450(3) Uani 1 1 d . . . . .
Cl3 Cl 0.59987(7) 0.19253(7) 0.55011(4) 0.0446(3) Uani 1 1 d . . . . .
Cl2 Cl 0.13875(7) 0.30043(9) 0.52920(5) 0.0502(3) Uani 1 1 d . . . . .
Cl1 Cl 0.56720(7) 0.38724(8) 0.73175(6) 0.0571(4) Uani 1 1 d . . . . .
Cl6 Cl 0.02621(11) 0.67151(12) 0.61597(7) 0.0764(5) Uani 1 1 d . . . . .
Cl5 Cl 0.07725(12) 0.52857(12) 0.56406(8) 0.0875(5) Uani 1 1 d . . . . .
Cl7 Cl 0.13025(12) 0.70642(12) 0.55922(8) 0.0863(6) Uani 1 1 d . . . . .
N7 N 0.13962(18) -0.0720(2) 0.77721(13) 0.0302(7) Uani 1 1 d . . . . .
N10 N 0.22746(18) -0.2138(2) 0.79928(12) 0.0280(7) Uani 1 1 d . . . . .
N5 N 0.27108(17) 0.3484(2) 0.71440(12) 0.0275(7) Uani 1 1 d . . . . .
N3 N 0.22345(18) 0.1721(2) 0.64462(13) 0.0311(7) Uani 1 1 d . . . . .
O11 O 0.6380(2) 0.1238(2) 0.58192(15) 0.0558(9) Uani 1 1 d . . . . .
N2 N 0.36129(17) 0.2118(2) 0.74412(13) 0.0301(7) Uani 1 1 d . . . . .
N8 N 0.1549(2) -0.2257(2) 0.88795(13) 0.0346(8) Uani 1 1 d . . . . .
N4 N 0.33838(18) 0.3422(2) 0.62558(13) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.37290(18) 0.1733(2) 0.64926(14) 0.0321(7) Uani 1 1 d . . . . .
N9 N 0.2674(2) -0.0504(2) 0.88112(14) 0.0370(8) Uani 1 1 d . . . . .
N6 N 0.1176(2) -0.0575(2) 0.87027(14) 0.0375(8) Uani 1 1 d . . . . .
C31 C 0.1877(2) 0.4582(3) 0.73038(16) 0.0298(8) Uani 1 1 d . . . . .
O16 O 0.0725(2) 0.3469(2) 0.78637(16) 0.0651(11) Uani 1 1 d . . . . .
C32 C 0.2265(2) 0.4607(3) 0.78027(16) 0.0313(8) Uani 1 1 d . . . . .
C58 C 0.1915(2) -0.2052(3) 0.75022(15) 0.0308(8) Uani 1 1 d . . . . .
O6 O 0.1360(3) 0.3355(3) 0.57563(15) 0.0700(12) Uani 1 1 d . . . . .
C64 C 0.3109(2) -0.3180(3) 0.77751(16) 0.0324(9) Uani 1 1 d . . . . .
C24 C 0.2114(2) 0.3991(2) 0.69927(15) 0.0280(8) Uani 1 1 d . . . . .
H24 H 0.183700 0.395178 0.665999 0.034 Uiso 1 1 calc R U . . .
C56 C 0.1251(2) -0.1450(3) 0.74044(16) 0.0360(9) Uani 1 1 d . . . . .
H56A H 0.115652 -0.120181 0.706948 0.043 Uiso 1 1 calc R U . . .
H56B H 0.080671 -0.178623 0.742757 0.043 Uiso 1 1 calc R U . . .
C21 C 0.3309(2) 0.4685(3) 0.57337(15) 0.0326(9) Uani 1 1 d . . . . .
C26 C 0.2892(2) 0.4037(3) 0.79586(16) 0.0339(9) Uani 1 1 d . . . . .
H26 H 0.316453 0.402890 0.829315 0.041 Uiso 1 1 calc R U . . .
C25 C 0.3100(2) 0.3509(2) 0.76304(15) 0.0284(8) Uani 1 1 d . . . . .
C15 C 0.3950(2) 0.3094(3) 0.60816(16) 0.0313(8) Uani 1 1 d . . . . .
C57 C 0.2854(2) -0.2665(3) 0.81205(16) 0.0309(8) Uani 1 1 d . . . . .
H57 H 0.311292 -0.270357 0.845719 0.037 Uiso 1 1 calc R U . . .
C12 C 0.1415(2) 0.0168(3) 0.61782(15) 0.0318(8) Uani 1 1 d . . . . .
C14 C 0.3077(2) 0.4173(3) 0.60824(15) 0.0315(8) Uani 1 1 d . . . . .
H14 H 0.267458 0.438470 0.619901 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3778(2) 0.2919(3) 0.77499(17) 0.0349(9) Uani 1 1 d . . . . .
H23A H 0.420611 0.323511 0.768452 0.042 Uiso 1 1 calc R U . . .
H23B H 0.390407 0.275311 0.810092 0.042 Uiso 1 1 calc R U . . .
C30 C 0.1266(2) 0.5156(3) 0.71212(17) 0.0340(9) Uani 1 1 d . . . . .
H30 H 0.100910 0.514678 0.678353 0.041 Uiso 1 1 calc R U . . .
C4 C 0.1578(2) 0.1632(3) 0.65345(15) 0.0310(8) Uani 1 1 d . . . . .
H4 H 0.139610 0.210235 0.669341 0.037 Uiso 1 1 calc R U . . .
C65 C 0.2737(2) -0.3090(3) 0.72752(17) 0.0347(9) Uani 1 1 d . . . . .
C11 C 0.1129(2) 0.0870(3) 0.64040(15) 0.0324(9) Uani 1 1 d . . . . .
C2 C 0.4282(2) 0.1635(3) 0.73819(18) 0.0362(9) Uani 1 1 d . . . . .
H2A H 0.446224 0.122312 0.765967 0.043 Uiso 1 1 calc R U . . .
H2B H 0.468386 0.205852 0.737751 0.043 Uiso 1 1 calc R U . . .
C6 C 0.2118(2) 0.0286(3) 0.60784(16) 0.0346(9) Uani 1 1 d . . . . .
H6 H 0.232403 -0.017161 0.592466 0.042 Uiso 1 1 calc R U . . .
C5 C 0.2493(2) 0.1054(3) 0.62038(16) 0.0321(9) Uani 1 1 d . . . . .
C44 C 0.1601(3) -0.3598(3) 0.93417(16) 0.0398(10) Uani 1 1 d . . . . .
C28 C 0.1428(2) 0.5727(3) 0.79357(19) 0.0409(11) Uani 1 1 d . . . . .
H28 H 0.126327 0.611225 0.815128 0.049 Uiso 1 1 calc R U . . .
O2 O 0.5700(2) 0.3446(3) 0.6862(2) 0.0791(14) Uani 1 1 d . . . . .
C13 C 0.4287(2) 0.2245(3) 0.63197(18) 0.0362(10) Uani 1 1 d . . . . .
H13A H 0.446886 0.188920 0.608034 0.043 Uiso 1 1 calc R U . . .
H13B H 0.471526 0.238042 0.660023 0.043 Uiso 1 1 calc R U . . .
C16 C 0.4203(2) 0.3522(3) 0.57341(17) 0.0359(9) Uani 1 1 d . . . . .
H16 H 0.458460 0.326823 0.561207 0.043 Uiso 1 1 calc R U . . .
C59 C 0.2138(2) -0.2503(3) 0.71481(17) 0.0373(9) Uani 1 1 d . . . . .
H59 H 0.188558 -0.241915 0.681305 0.045 Uiso 1 1 calc R U . . .
C47 C 0.3328(2) -0.0355(3) 0.87259(17) 0.0389(10) Uani 1 1 d . . . . .
H47 H 0.352307 -0.078693 0.854941 0.047 Uiso 1 1 calc R U . . .
C29 C 0.1051(2) 0.5723(3) 0.74362(19) 0.0392(10) Uani 1 1 d . . . . .
H29 H 0.064685 0.611368 0.731649 0.047 Uiso 1 1 calc R U . . .
O12 O 0.5217(3) 0.1812(4) 0.54281(19) 0.0863(15) Uani 1 1 d . . . . .
C10 C 0.0431(2) 0.0777(3) 0.65154(16) 0.0360(9) Uani 1 1 d . . . . .
H10 H 0.023786 0.124806 0.666739 0.043 Uiso 1 1 calc R U . . .
C35 C 0.0711(2) -0.0280(3) 0.78227(17) 0.0374(10) Uani 1 1 d . . . . .
H35A H 0.030301 -0.071497 0.777748 0.045 Uiso 1 1 calc R U . . .
H35B H 0.056024 0.018558 0.757041 0.045 Uiso 1 1 calc R U . . .
O7 O 0.1216(3) 0.3686(4) 0.49345(18) 0.0911(16) Uani 1 1 d . . . . .
O10 O 0.6155(3) 0.1872(4) 0.50416(19) 0.0927(16) Uani 1 1 d . . . . .
C22 C 0.3894(2) 0.4349(3) 0.55547(16) 0.0333(9) Uani 1 1 d . . . . .
C7 C 0.0988(3) -0.0628(3) 0.60625(16) 0.0392(10) Uani 1 1 d . . . . .
H7 H 0.116877 -0.110673 0.590974 0.047 Uiso 1 1 calc R U . . .
C1 C 0.4070(2) 0.1125(3) 0.69037(17) 0.0363(9) Uani 1 1 d . . . . .
H1A H 0.451752 0.084608 0.684221 0.044 Uiso 1 1 calc R U . . .
H1B H 0.371417 0.065224 0.692542 0.044 Uiso 1 1 calc R U . . .
C37 C 0.1880(2) -0.3013(3) 0.90460(15) 0.0354(9) Uani 1 1 d . . . . .
H37 H 0.232521 -0.316493 0.896173 0.043 Uiso 1 1 calc R U . . .
C67 C 0.4142(3) 0.4852(3) 0.52040(17) 0.0398(10) Uani 1 1 d . . . . .
H67 H 0.453035 0.463335 0.507572 0.048 Uiso 1 1 calc R U . . .
C27 C 0.2023(2) 0.5194(3) 0.81200(18) 0.0395(10) Uani 1 1 d . . . . .
H27 H 0.227351 0.521536 0.845855 0.047 Uiso 1 1 calc R U . . .
C33 C 0.3115(2) 0.1520(3) 0.76281(18) 0.0389(10) Uani 1 1 d . . . . .
H33A H 0.265416 0.183152 0.762612 0.058 Uiso 1 1 calc R U . . .
H33B H 0.336251 0.133854 0.796377 0.058 Uiso 1 1 calc R U . . .
H33C H 0.300148 0.099726 0.741768 0.058 Uiso 1 1 calc R U . . .
C38 C 0.0920(2) -0.2016(3) 0.90142(16) 0.0391(10) Uani 1 1 d . . . . .
C20 C 0.2986(3) 0.5511(3) 0.55625(17) 0.0394(10) Uani 1 1 d . . . . .
H20 H 0.258890 0.573696 0.567909 0.047 Uiso 1 1 calc R U . . .
C54 C 0.3750(3) 0.0410(3) 0.88834(19) 0.0490(13) Uani 1 1 d . . . . .
C43 C 0.1960(3) -0.4414(3) 0.95010(18) 0.0467(11) Uani 1 1 d . . . . .
H43 H 0.241229 -0.456366 0.942609 0.056 Uiso 1 1 calc R U . . .
O4 O 0.6322(3) 0.4377(3) 0.7465(2) 0.0941(18) Uani 1 1 d . . . . .
C39 C 0.0614(3) -0.2539(3) 0.92995(17) 0.0444(11) Uani 1 1 d . . . . .
H39 H 0.018054 -0.235012 0.938757 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0588(3) -0.1149(4) 0.88074(19) 0.0458(11) Uani 1 1 d . . . . .
H36A H 0.019476 -0.125255 0.850174 0.055 Uiso 1 1 calc R U . . .
H36B H 0.036091 -0.085278 0.904531 0.055 Uiso 1 1 calc R U . . .
C45 C 0.0937(3) -0.3359(3) 0.94657(16) 0.0417(11) Uani 1 1 d . . . . .
C63 C 0.3707(2) -0.3781(3) 0.79278(19) 0.0400(10) Uani 1 1 d . . . . .
H63 H 0.395364 -0.383931 0.826564 0.048 Uiso 1 1 calc R U . . .
O5 O 0.0848(3) 0.2327(4) 0.5151(2) 0.0973(18) Uani 1 1 d . . . . .
O8 O 0.2110(3) 0.2675(4) 0.5312(2) 0.0953(17) Uani 1 1 d . . . . .
C62 C 0.3926(3) -0.4274(3) 0.7586(2) 0.0466(12) Uani 1 1 d . . . . .
H62 H 0.432122 -0.468349 0.768653 0.056 Uiso 1 1 calc R U . . .
C8 C 0.0319(3) -0.0692(3) 0.61733(18) 0.0434(11) Uani 1 1 d . . . . .
H8 H 0.003784 -0.121976 0.609425 0.052 Uiso 1 1 calc R U . . .
C3 C 0.3218(2) 0.1258(3) 0.60815(17) 0.0354(9) Uani 1 1 d . . . . .
H3A H 0.345255 0.070129 0.601568 0.042 Uiso 1 1 calc R U . . .
H3B H 0.312103 0.162597 0.578180 0.042 Uiso 1 1 calc R U . . .
C48 C 0.2388(3) 0.0102(3) 0.90740(18) 0.0445(11) Uani 1 1 d . . . . .
C53 C 0.4450(3) 0.0550(4) 0.8783(2) 0.0559(15) Uani 1 1 d . . . . .
H53 H 0.464744 0.011993 0.860677 0.067 Uiso 1 1 calc R U . . .
C18 C 0.3825(3) 0.5649(3) 0.50500(17) 0.0423(11) Uani 1 1 d . . . . .
H18 H 0.399824 0.598321 0.481745 0.051 Uiso 1 1 calc R U . . .
O1 O 0.5635(3) 0.3197(3) 0.7665(2) 0.0961(17) Uani 1 1 d . . . . .
C34 C 0.0866(3) 0.0124(3) 0.83300(17) 0.0403(10) Uani 1 1 d . . . . .
H34A H 0.122584 0.061363 0.835935 0.048 Uiso 1 1 calc R U . . .
H34B H 0.040174 0.036377 0.838664 0.048 Uiso 1 1 calc R U . . .
C9 C 0.0037(3) 0.0006(3) 0.64027(17) 0.0417(10) Uani 1 1 d . . . . .
H9 H -0.042726 -0.005795 0.647914 0.050 Uiso 1 1 calc R U . . .
C60 C 0.2986(3) -0.3614(4) 0.6928(2) 0.0481(12) Uani 1 1 d . . . . .
H60 H 0.274497 -0.356849 0.658912 0.058 Uiso 1 1 calc R U . . .
C66 C 0.1926(2) -0.0082(3) 0.76551(17) 0.0389(10) Uani 1 1 d . . . . .
H66A H 0.201773 0.039678 0.789707 0.058 Uiso 1 1 calc R U . . .
H66B H 0.171692 0.016385 0.732725 0.058 Uiso 1 1 calc R U . . .
H66C H 0.239389 -0.038253 0.766353 0.058 Uiso 1 1 calc R U . . .
C19 C 0.3248(3) 0.5981(3) 0.52298(17) 0.0429(11) Uani 1 1 d . . . . .
H19 H 0.303575 0.653859 0.511974 0.051 Uiso 1 1 calc R U . . .
O14 O 0.0417(3) 0.2031(4) 0.7932(2) 0.106(2) Uani 1 1 d . . . . .
O9 O 0.6208(4) 0.2742(3) 0.57354(19) 0.124(3) Uani 1 1 d . . . . .
C61 C 0.3565(3) -0.4176(3) 0.7081(2) 0.0496(13) Uani 1 1 d . . . . .
H61 H 0.373131 -0.451139 0.684583 0.060 Uiso 1 1 calc R U . . .
C49 C 0.2754(3) 0.0863(3) 0.9245(2) 0.0541(14) Uani 1 1 d . . . . .
H49 H 0.254268 0.127153 0.942567 0.065 Uiso 1 1 calc R U . . .
O15 O 0.0270(4) 0.2649(4) 0.71660(19) 0.125(3) Uani 1 1 d . . . . .
C46 C 0.1664(3) -0.0164(3) 0.91592(18) 0.0486(12) Uani 1 1 d . . . . .
H46A H 0.141341 0.036065 0.925155 0.058 Uiso 1 1 calc R U . . .
H46B H 0.174833 -0.059234 0.943280 0.058 Uiso 1 1 calc R U . . .
C55 C 0.3451(3) 0.1044(3) 0.9152(2) 0.0554(15) Uani 1 1 d . . . . .
C40 C 0.0639(3) -0.3957(4) 0.97512(18) 0.0523(13) Uani 1 1 d . . . . .
H40 H 0.020543 -0.380327 0.984906 0.063 Uiso 1 1 calc R U . . .
C42 C 0.1637(4) -0.4986(4) 0.97669(19) 0.0566(14) Uani 1 1 d . . . . .
H42 H 0.186291 -0.553962 0.987041 0.068 Uiso 1 1 calc R U . . .
C41 C 0.0972(3) -0.4749(4) 0.98852(18) 0.0543(14) Uani 1 1 d . . . . .
H41 H 0.075162 -0.515310 1.006295 0.065 Uiso 1 1 calc R U . . .
C52 C 0.4832(4) 0.1298(4) 0.8939(3) 0.077(2) Uani 1 1 d . . . . .
H52 H 0.529217 0.140260 0.886398 0.092 Uiso 1 1 calc R U . . .
C50 C 0.3877(4) 0.1819(4) 0.9316(3) 0.075(2) Uani 1 1 d . . . . .
H50 H 0.369713 0.225897 0.949558 0.090 Uiso 1 1 calc R U . . .
C51 C 0.4549(4) 0.1921(5) 0.9212(3) 0.086(3) Uani 1 1 d . . . . .
H51 H 0.483571 0.243235 0.932928 0.103 Uiso 1 1 calc R U . . .
C71 C 0.0535(4) 0.6408(5) 0.5640(3) 0.0743(18) Uani 1 1 d . . . . .
H71 H 0.011340 0.652336 0.534564 0.089 Uiso 1 1 calc R U . . .
C69 C 0.2145(6) 0.1735(6) 0.4091(4) 0.095(3) Uani 1 1 d . . . . .
C70 C 0.1480(5) 0.2123(6) 0.4039(3) 0.094(3) Uani 1 1 d . . . . .
H70A H 0.137732 0.217928 0.436071 0.140 Uiso 1 1 calc R U . . .
H70B H 0.109370 0.176268 0.382386 0.140 Uiso 1 1 calc R U . . .
H70C H 0.148573 0.271068 0.389441 0.140 Uiso 1 1 calc R U . . .
N11 N 0.2712(6) 0.1390(7) 0.4171(5) 0.154(4) Uani 1 1 d . . . . .
O67 O 0.4760(5) 0.4624(5) 0.9040(5) 0.107(3) Uani 0.623(10) 1 d D U P A -1
H67A H 0.444584 0.492458 0.883687 0.161 Uiso 0.623(10) 1 calc R U P A -1
C17 C 0.4489(7) 0.4422(7) 0.9430(5) 0.094(4) Uani 0.623(10) 1 d D U P A -1
H17A H 0.399130 0.416787 0.931238 0.141 Uiso 0.623(10) 1 calc R U P A -1
H17B H 0.446308 0.495874 0.961799 0.141 Uiso 0.623(10) 1 calc R U P A -1
H17C H 0.481705 0.399249 0.963949 0.141 Uiso 0.623(10) 1 calc R U P A -1
O13 O 0.1444(3) 0.2344(4) 0.7657(2) 0.105(2) Uani 1 1 d . . . . .
O3 O 0.5038(3) 0.4412(4) 0.7217(3) 0.125(2) Uani 1 1 d . . . . .
O67A O 0.5129(9) 0.4956(11) 0.8903(7) 0.108(5) Uani 0.377(10) 1 d D U P A -2
H67B H 0.491741 0.490071 0.913011 0.162 Uiso 0.377(10) 1 calc R U P A -2
C17A C 0.4748(11) 0.4553(13) 0.8516(8) 0.097(5) Uani 0.377(10) 1 d D U P A -2
H17D H 0.458187 0.497940 0.824940 0.145 Uiso 0.377(10) 1 calc R U P A -2
H17E H 0.431517 0.427108 0.858820 0.145 Uiso 0.377(10) 1 calc R U P A -2
H17F H 0.505737 0.410199 0.841788 0.145 Uiso 0.377(10) 1 calc R U P A -2
O17 O 0.3039(11) -0.1866(12) 0.5878(6) 0.132(5) Uani 0.555(18) 1 d D U P B -1
H17 H 0.290811 -0.239734 0.583689 0.198 Uiso 0.555(18) 1 calc R U P B -1
C68 C 0.3748(11) -0.1823(12) 0.6140(6) 0.110(5) Uani 0.555(18) 1 d D U P B -1
H68A H 0.403722 -0.149094 0.595535 0.165 Uiso 0.555(18) 1 calc R U P B -1
H68B H 0.395014 -0.242190 0.620261 0.165 Uiso 0.555(18) 1 calc R U P B -1
H68C H 0.377686 -0.152592 0.645217 0.165 Uiso 0.555(18) 1 calc R U P B -1
O17A O 0.2529(12) -0.1842(13) 0.5711(7) 0.134(6) Uani 0.445(18) 1 d D U P B -2
H17G H 0.242890 -0.237610 0.564588 0.202 Uiso 0.445(18) 1 calc R U P B -2
C68A C 0.3128(18) -0.178(3) 0.6095(10) 0.138(7) Uani 0.445(18) 1 d D U P B -2
H68D H 0.356539 -0.199654 0.599844 0.207 Uiso 0.445(18) 1 calc R U P B -2
H68E H 0.305104 -0.214250 0.636554 0.207 Uiso 0.445(18) 1 calc R U P B -2
H68F H 0.320401 -0.116532 0.619956 0.207 Uiso 0.445(18) 1 calc R U P B -2


_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 N5 1.978(3) . ?
Cu1 N3 2.136(3) . ?
Cu1 N2 2.066(3) . ?
Cu1 N4 2.021(3) . ?
Cu1 N1 2.028(3) . ?
Cu2 N7 2.057(3) . ?
Cu2 N10 1.995(3) . ?
Cu2 N8 2.022(4) . ?
Cu2 N9 2.133(4) . ?
Cu2 N6 2.030(4) . ?
Cl4 O16 1.423(4) . ?
Cl4 O14 1.423(5) . ?
Cl4 O15 1.391(5) . ?
Cl4 O13 1.410(4) . ?
Cl3 O11 1.438(4) . ?
Cl3 O12 1.431(5) . ?
Cl3 O10 1.404(5) . ?
Cl3 O9 1.410(4) . ?
Cl2 O6 1.428(4) . ?
Cl2 O7 1.422(5) . ?
Cl2 O5 1.420(5) . ?
Cl2 O8 1.425(5) . ?
Cl1 O2 1.453(5) . ?
Cl1 O4 1.402(4) . ?
Cl1 O1 1.431(5) . ?
Cl1 O3 1.405(5) . ?
Cl6 C71 1.738(8) . ?
Cl5 C71 1.756(7) . ?
Cl7 C71 1.778(8) . ?
N7 C56 1.493(5) . ?
N7 C35 1.481(5) . ?
N7 C66 1.480(5) . ?
N10 C58 1.380(5) . ?
N10 C57 1.317(5) . ?
N5 C24 1.328(5) . ?
N5 C25 1.378(5) . ?
N3 C4 1.320(5) . ?
N3 C5 1.376(5) . ?
N2 C23 1.479(6) . ?
N2 C2 1.493(5) . ?
N2 C33 1.488(5) . ?
N8 C37 1.327(6) . ?
N8 C38 1.374(5) . ?
N4 C15 1.368(5) . ?
N4 C14 1.311(5) . ?
N1 C13 1.479(5) . ?
N1 C1 1.490(5) . ?
N1 C3 1.484(5) . ?
N9 C47 1.325(6) . ?
N9 C48 1.372(6) . ?
N6 C36 1.488(6) . ?
N6 C34 1.499(6) . ?
N6 C46 1.507(6) . ?
C31 C32 1.408(6) . ?
C31 C24 1.404(6) . ?
C31 C30 1.420(5) . ?
C32 C26 1.429(6) . ?
C32 C27 1.416(6) . ?
C58 C56 1.506(6) . ?
C58 C59 1.362(6) . ?
C64 C57 1.423(6) . ?
C64 C65 1.409(6) . ?
C64 C63 1.419(6) . ?
C24 H24 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C21 C14 1.406(6) . ?
C21 C22 1.412(6) . ?
C21 C20 1.418(6) . ?
C26 H26 0.9500 . ?
C26 C25 1.355(6) . ?
C25 C23 1.514(5) . ?
C15 C13 1.512(6) . ?
C15 C16 1.359(6) . ?
C57 H57 0.9500 . ?
C12 C11 1.414(6) . ?
C12 C6 1.422(6) . ?
C12 C7 1.435(6) . ?
C14 H14 0.9500 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.369(6) . ?
C4 H4 0.9500 . ?
C4 C11 1.418(6) . ?
C65 C59 1.401(6) . ?
C65 C60 1.429(6) . ?
C11 C10 1.425(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.516(7) . ?
C6 H6 0.9500 . ?
C6 C5 1.357(6) . ?
C5 C3 1.513(6) . ?
C44 C37 1.407(6) . ?
C44 C43 1.422(7) . ?
C44 C45 1.420(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(7) . ?
C28 C27 1.363(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C16 H16 0.9500 . ?
C16 C22 1.416(6) . ?
C59 H59 0.9500 . ?
C47 H47 0.9500 . ?
C47 C54 1.406(6) . ?
C29 H29 0.9500 . ?
C10 H10 0.9500 . ?
C10 C9 1.373(6) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C34 1.515(6) . ?
C22 C67 1.419(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.366(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C37 H37 0.9500 . ?
C67 H67 0.9500 . ?
C67 C18 1.365(7) . ?
C27 H27 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C38 C39 1.356(7) . ?
C38 C36 1.504(7) . ?
C20 H20 0.9500 . ?
C20 C19 1.366(6) . ?
C54 C53 1.423(8) . ?
C54 C55 1.423(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.383(7) . ?
C39 H39 0.9500 . ?
C39 C45 1.407(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C45 C40 1.418(7) . ?
C63 H63 0.9500 . ?
C63 C62 1.364(7) . ?
C62 H62 0.9500 . ?
C62 C61 1.418(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.412(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C48 C49 1.362(7) . ?
C48 C46 1.490(8) . ?
C53 H53 0.9500 . ?
C53 C52 1.349(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.397(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C9 H9 0.9500 . ?
C60 H60 0.9500 . ?
C60 C61 1.354(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C19 H19 0.9500 . ?
C61 H61 0.9500 . ?
C49 H49 0.9500 . ?
C49 C55 1.419(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C55 C50 1.427(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.358(8) . ?
C42 H42 0.9500 . ?
C42 C41 1.413(8) . ?
C41 H41 0.9500 . ?
C52 H52 0.9500 . ?
C52 C51 1.406(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.369(11) . ?
C51 H51 0.9500 . ?
C71 H71 1.0000 . ?
C69 C70 1.346(13) . ?
C69 N11 1.148(14) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
O67 H67A 0.8400 . ?
O67 C17 1.361(8) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
O67A H67B 0.8400 . ?
O67A C17A 1.292(9) . ?
C17A H17D 0.9800 . ?
C17A H17E 0.9800 . ?
C17A H17F 0.9800 . ?
O17 H17 0.8400 . ?
O17 C68 1.340(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
O17A H17G 0.8400 . ?
O17A C68A 1.342(9) . ?
C68A H68D 0.9800 . ?
C68A H68E 0.9800 . ?
C68A H68F 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
N5 Cu1 N3 106.62(13) . . ?
N5 Cu1 N2 82.32(13) . . ?
N5 Cu1 N4 100.94(13) . . ?
N5 Cu1 N1 166.83(14) . . ?
N2 Cu1 N3 105.07(13) . . ?
N4 Cu1 N3 113.73(14) . . ?
N4 Cu1 N2 137.93(13) . . ?
N4 Cu1 N1 82.87(14) . . ?
N1 Cu1 N3 82.91(13) . . ?
N1 Cu1 N2 86.45(14) . . ?
N7 Cu2 N9 103.16(14) . . ?
N10 Cu2 N7 82.65(14) . . ?
N10 Cu2 N8 103.09(14) . . ?
N10 Cu2 N9 107.83(14) . . ?
N10 Cu2 N6 165.95(14) . . ?
N8 Cu2 N7 141.40(14) . . ?
N8 Cu2 N9 110.86(15) . . ?
N8 Cu2 N6 81.83(15) . . ?
N6 Cu2 N7 85.41(14) . . ?
N6 Cu2 N9 82.08(15) . . ?
O14 Cl4 O16 106.1(3) . . ?
O15 Cl4 O16 109.5(3) . . ?
O15 Cl4 O14 110.2(4) . . ?
O15 Cl4 O13 111.5(4) . . ?
O13 Cl4 O16 111.1(3) . . ?
O13 Cl4 O14 108.4(4) . . ?
O12 Cl3 O11 108.9(3) . . ?
O10 Cl3 O11 110.4(3) . . ?
O10 Cl3 O12 108.0(3) . . ?
O10 Cl3 O9 112.7(4) . . ?
O9 Cl3 O11 108.1(2) . . ?
O9 Cl3 O12 108.8(4) . . ?
O7 Cl2 O6 109.0(3) . . ?
O7 Cl2 O8 108.6(4) . . ?
O5 Cl2 O6 109.6(3) . . ?
O5 Cl2 O7 108.2(4) . . ?
O5 Cl2 O8 110.7(4) . . ?
O8 Cl2 O6 110.6(3) . . ?
O4 Cl1 O2 106.1(3) . . ?
O4 Cl1 O1 112.2(4) . . ?
O4 Cl1 O3 111.2(4) . . ?
O1 Cl1 O2 107.9(3) . . ?
O3 Cl1 O2 107.5(4) . . ?
O3 Cl1 O1 111.5(4) . . ?
C56 N7 Cu2 102.6(2) . . ?
C35 N7 Cu2 106.5(3) . . ?
C35 N7 C56 113.3(3) . . ?
C66 N7 Cu2 112.5(3) . . ?
C66 N7 C56 109.8(3) . . ?
C66 N7 C35 111.8(3) . . ?
C58 N10 Cu2 112.5(3) . . ?
C57 N10 Cu2 128.6(3) . . ?
C57 N10 C58 118.9(3) . . ?
C24 N5 Cu1 127.7(3) . . ?
C24 N5 C25 119.0(3) . . ?
C25 N5 Cu1 113.2(2) . . ?
C4 N3 Cu1 129.9(3) . . ?
C4 N3 C5 118.8(3) . . ?
C5 N3 Cu1 109.9(3) . . ?
C23 N2 Cu1 103.0(2) . . ?
C23 N2 C2 114.6(3) . . ?
C23 N2 C33 110.1(4) . . ?
C2 N2 Cu1 105.2(3) . . ?
C33 N2 Cu1 112.7(3) . . ?
C33 N2 C2 111.0(3) . . ?
C37 N8 Cu2 128.3(3) . . ?
C37 N8 C38 118.9(4) . . ?
C38 N8 Cu2 112.7(3) . . ?
C15 N4 Cu1 112.9(3) . . ?
C14 N4 Cu1 128.2(3) . . ?
C14 N4 C15 118.9(4) . . ?
C13 N1 Cu1 106.7(2) . . ?
C13 N1 C1 112.7(3) . . ?
C13 N1 C3 111.1(3) . . ?
C1 N1 Cu1 107.1(3) . . ?
C3 N1 Cu1 107.3(2) . . ?
C3 N1 C1 111.6(3) . . ?
C47 N9 Cu2 127.0(3) . . ?
C47 N9 C48 119.4(4) . . ?
C48 N9 Cu2 111.0(3) . . ?
C36 N6 Cu2 106.2(3) . . ?
C36 N6 C34 112.4(4) . . ?
C36 N6 C46 112.6(4) . . ?
C34 N6 Cu2 108.0(3) . . ?
C34 N6 C46 110.3(4) . . ?
C46 N6 Cu2 107.0(3) . . ?
C32 C31 C30 120.2(4) . . ?
C24 C31 C32 118.6(3) . . ?
C24 C31 C30 121.1(4) . . ?
C31 C32 C26 117.4(4) . . ?
C31 C32 C27 119.0(4) . . ?
C27 C32 C26 123.6(4) . . ?
N10 C58 C56 113.9(4) . . ?
C59 C58 N10 121.9(4) . . ?
C59 C58 C56 124.3(4) . . ?
C65 C64 C57 118.0(4) . . ?
C65 C64 C63 120.7(4) . . ?
C63 C64 C57 121.3(4) . . ?
N5 C24 C31 122.8(4) . . ?
N5 C24 H24 118.6 . . ?
C31 C24 H24 118.6 . . ?
N7 C56 C58 109.2(3) . . ?
N7 C56 H56A 109.8 . . ?
N7 C56 H56B 109.8 . . ?
C58 C56 H56A 109.8 . . ?
C58 C56 H56B 109.8 . . ?
H56A C56 H56B 108.3 . . ?
C14 C21 C22 117.4(4) . . ?
C14 C21 C20 123.0(4) . . ?
C22 C21 C20 119.6(4) . . ?
C32 C26 H26 119.9 . . ?
C25 C26 C32 120.2(4) . . ?
C25 C26 H26 119.9 . . ?
N5 C25 C23 113.6(3) . . ?
C26 C25 N5 121.9(4) . . ?
C26 C25 C23 124.5(4) . . ?
N4 C15 C13 114.9(4) . . ?
C16 C15 N4 122.1(4) . . ?
C16 C15 C13 123.0(4) . . ?
N10 C57 C64 122.7(4) . . ?
N10 C57 H57 118.7 . . ?
C64 C57 H57 118.7 . . ?
C11 C12 C6 118.1(4) . . ?
C11 C12 C7 118.7(4) . . ?
C6 C12 C7 123.2(4) . . ?
N4 C14 C21 123.8(4) . . ?
N4 C14 H14 118.1 . . ?
C21 C14 H14 118.1 . . ?
N2 C23 C25 108.6(3) . . ?
N2 C23 H23A 110.0 . . ?
N2 C23 H23B 110.0 . . ?
C25 C23 H23A 110.0 . . ?
C25 C23 H23B 110.0 . . ?
H23A C23 H23B 108.4 . . ?
C31 C30 H30 120.3 . . ?
C29 C30 C31 119.4(4) . . ?
C29 C30 H30 120.3 . . ?
N3 C4 H4 118.3 . . ?
N3 C4 C11 123.3(4) . . ?
C11 C4 H4 118.3 . . ?
C64 C65 C60 118.1(4) . . ?
C59 C65 C64 118.1(4) . . ?
C59 C65 C60 123.9(4) . . ?
C12 C11 C4 117.6(4) . . ?
C12 C11 C10 120.0(4) . . ?
C4 C11 C10 122.3(4) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
N2 C2 C1 108.5(3) . . ?
H2A C2 H2B 108.4 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
C12 C6 H6 120.2 . . ?
C5 C6 C12 119.7(4) . . ?
C5 C6 H6 120.2 . . ?
N3 C5 C3 114.4(3) . . ?
C6 C5 N3 122.4(4) . . ?
C6 C5 C3 123.2(4) . . ?
C37 C44 C43 121.3(4) . . ?
C37 C44 C45 117.8(4) . . ?
C45 C44 C43 120.9(4) . . ?
C29 C28 H28 119.1 . . ?
C27 C28 H28 119.1 . . ?
C27 C28 C29 121.8(4) . . ?
N1 C13 C15 110.1(3) . . ?
N1 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C15 C13 H13A 109.6 . . ?
C15 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C22 119.7(4) . . ?
C22 C16 H16 120.2 . . ?
C58 C59 C65 120.4(4) . . ?
C58 C59 H59 119.8 . . ?
C65 C59 H59 119.8 . . ?
N9 C47 H47 118.3 . . ?
N9 C47 C54 123.3(5) . . ?
C54 C47 H47 118.3 . . ?
C30 C29 C28 120.1(4) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
N7 C35 H35A 110.0 . . ?
N7 C35 H35B 110.0 . . ?
N7 C35 C34 108.4(3) . . ?
H35A C35 H35B 108.4 . . ?
C34 C35 H35A 110.0 . . ?
C34 C35 H35B 110.0 . . ?
C21 C22 C16 118.1(4) . . ?
C21 C22 C67 118.7(4) . . ?
C16 C22 C67 123.3(4) . . ?
C12 C7 H7 120.2 . . ?
C8 C7 C12 119.7(4) . . ?
C8 C7 H7 120.2 . . ?
N1 C1 C2 109.9(3) . . ?
N1 C1 H1A 109.7 . . ?
N1 C1 H1B 109.7 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
H1A C1 H1B 108.2 . . ?
N8 C37 C44 122.9(4) . . ?
N8 C37 H37 118.5 . . ?
C44 C37 H37 118.5 . . ?
C22 C67 H67 119.9 . . ?
C18 C67 C22 120.3(5) . . ?
C18 C67 H67 119.9 . . ?
C32 C27 H27 120.3 . . ?
C28 C27 C32 119.5(4) . . ?
C28 C27 H27 120.3 . . ?
N2 C33 H33A 109.5 . . ?
N2 C33 H33B 109.5 . . ?
N2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N8 C38 C36 114.8(4) . . ?
C39 C38 N8 122.0(4) . . ?
C39 C38 C36 123.1(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 C21 119.9(4) . . ?
C19 C20 H20 120.0 . . ?
C47 C54 C53 121.8(5) . . ?
C47 C54 C55 117.3(5) . . ?
C55 C54 C53 120.8(5) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 C44 118.8(5) . . ?
C42 C43 H43 120.6 . . ?
C38 C39 H39 119.9 . . ?
C38 C39 C45 120.3(4) . . ?
C45 C39 H39 119.9 . . ?
N6 C36 C38 109.7(4) . . ?
N6 C36 H36A 109.7 . . ?
N6 C36 H36B 109.7 . . ?
C38 C36 H36A 109.7 . . ?
C38 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
C39 C45 C44 117.9(4) . . ?
C39 C45 C40 123.8(5) . . ?
C40 C45 C44 118.2(5) . . ?
C64 C63 H63 120.2 . . ?
C62 C63 C64 119.5(5) . . ?
C62 C63 H63 120.2 . . ?
C63 C62 H62 119.9 . . ?
C63 C62 C61 120.2(5) . . ?
C61 C62 H62 119.9 . . ?
C7 C8 H8 119.2 . . ?
C7 C8 C9 121.5(4) . . ?
C9 C8 H8 119.2 . . ?
N1 C3 C5 110.6(3) . . ?
N1 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C5 C3 H3A 109.5 . . ?
C5 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N9 C48 C46 113.7(4) . . ?
C49 C48 N9 121.9(5) . . ?
C49 C48 C46 124.3(5) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 C54 119.6(7) . . ?
C52 C53 H53 120.2 . . ?
C67 C18 H18 119.5 . . ?
C67 C18 C19 120.9(4) . . ?
C19 C18 H18 119.5 . . ?
N6 C34 C35 108.9(4) . . ?
N6 C34 H34A 109.9 . . ?
N6 C34 H34B 109.9 . . ?
C35 C34 H34A 109.9 . . ?
C35 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
C10 C9 C8 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C8 C9 H9 119.9 . . ?
C65 C60 H60 119.8 . . ?
C61 C60 C65 120.3(5) . . ?
C61 C60 H60 119.8 . . ?
N7 C66 H66A 109.5 . . ?
N7 C66 H66B 109.5 . . ?
N7 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C20 C19 C18 120.6(4) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C62 C61 H61 119.4 . . ?
C60 C61 C62 121.1(5) . . ?
C60 C61 H61 119.4 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C55 119.7(5) . . ?
C55 C49 H49 120.1 . . ?
N6 C46 H46A 109.6 . . ?
N6 C46 H46B 109.6 . . ?
C48 C46 N6 110.3(4) . . ?
C48 C46 H46A 109.6 . . ?
C48 C46 H46B 109.6 . . ?
H46A C46 H46B 108.1 . . ?
C54 C55 C50 117.7(6) . . ?
C49 C55 C54 118.3(4) . . ?
C49 C55 C50 124.0(6) . . ?
C45 C40 H40 119.8 . . ?
C41 C40 C45 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C43 C42 H42 119.9 . . ?
C43 C42 C41 120.1(5) . . ?
C41 C42 H42 119.9 . . ?
C40 C41 C42 121.6(5) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 H41 119.2 . . ?
C53 C52 H52 119.9 . . ?
C53 C52 C51 120.1(7) . . ?
C51 C52 H52 119.9 . . ?
C55 C50 H50 120.4 . . ?
C51 C50 C55 119.2(7) . . ?
C51 C50 H50 120.4 . . ?
C52 C51 H51 118.8 . . ?
C50 C51 C52 122.4(6) . . ?
C50 C51 H51 118.8 . . ?
Cl6 C71 Cl5 112.8(4) . . ?
Cl6 C71 Cl7 109.4(4) . . ?
Cl6 C71 H71 108.4 . . ?
Cl5 C71 Cl7 109.5(4) . . ?
Cl5 C71 H71 108.4 . . ?
Cl7 C71 H71 108.4 . . ?
N11 C69 C70 174.8(13) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C17 O67 H67A 109.5 . . ?
O67 C17 H17A 109.5 . . ?
O67 C17 H17B 109.5 . . ?
O67 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17A O67A H67B 109.5 . . ?
O67A C17A H17D 109.5 . . ?
O67A C17A H17E 109.5 . . ?
O67A C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C68 O17 H17 109.5 . . ?
O17 C68 H68A 109.5 . . ?
O17 C68 H68B 109.5 . . ?
O17 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C68A O17A H17G 109.5 . . ?
O17A C68A H68D 109.5 . . ?
O17A C68A H68E 109.5 . . ?
O17A C68A H68F 109.5 . . ?
H68D C68A H68E 109.5 . . ?
H68D C68A H68F 109.5 . . ?
H68E C68A H68F 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
Cu1 N5 C24 C31 179.7(3) . . . . ?
Cu1 N5 C25 C26 -177.7(3) . . . . ?
Cu1 N5 C25 C23 4.1(4) . . . . ?
Cu1 N3 C4 C11 -162.7(3) . . . . ?
Cu1 N3 C5 C6 163.3(3) . . . . ?
Cu1 N3 C5 C3 -17.8(4) . . . . ?
Cu1 N2 C23 C25 45.6(4) . . . . ?
Cu1 N2 C2 C1 -41.9(4) . . . . ?
Cu1 N4 C15 C13 -4.0(4) . . . . ?
Cu1 N4 C15 C16 178.4(3) . . . . ?
Cu1 N4 C14 C21 179.9(3) . . . . ?
Cu1 N1 C13 C15 -37.8(4) . . . . ?
Cu1 N1 C1 C2 -36.7(4) . . . . ?
Cu1 N1 C3 C5 -40.7(4) . . . . ?
Cu2 N7 C56 C58 -45.6(4) . . . . ?
Cu2 N7 C35 C34 42.6(4) . . . . ?
Cu2 N10 C58 C56 -3.2(4) . . . . ?
Cu2 N10 C58 C59 178.9(3) . . . . ?
Cu2 N10 C57 C64 179.5(3) . . . . ?
Cu2 N8 C37 C44 -175.8(3) . . . . ?
Cu2 N8 C38 C39 176.4(4) . . . . ?
Cu2 N8 C38 C36 -1.7(5) . . . . ?
Cu2 N9 C47 C54 158.8(3) . . . . ?
Cu2 N9 C48 C49 -162.1(4) . . . . ?
Cu2 N9 C48 C46 19.2(5) . . . . ?
Cu2 N6 C36 C38 39.9(4) . . . . ?
Cu2 N6 C34 C35 36.1(4) . . . . ?
Cu2 N6 C46 C48 41.9(4) . . . . ?
N7 C35 C34 N6 -53.2(5) . . . . ?
N10 C58 C56 N7 34.2(5) . . . . ?
N10 C58 C59 C65 1.4(6) . . . . ?
N5 C25 C23 N2 -34.8(5) . . . . ?
N3 C4 C11 C12 1.4(6) . . . . ?
N3 C4 C11 C10 178.2(4) . . . . ?
N3 C5 C3 N1 39.9(5) . . . . ?
N2 C2 C1 N1 54.0(4) . . . . ?
N8 C38 C39 C45 -0.4(7) . . . . ?
N8 C38 C36 N6 -26.0(6) . . . . ?
N4 C15 C13 N1 28.5(5) . . . . ?
N4 C15 C16 C22 2.2(6) . . . . ?
N9 C47 C54 C53 -179.7(4) . . . . ?
N9 C47 C54 C55 0.7(7) . . . . ?
N9 C48 C49 C55 0.0(7) . . . . ?
N9 C48 C46 N6 -41.3(5) . . . . ?
C31 C32 C26 C25 0.8(6) . . . . ?
C31 C32 C27 C28 -0.8(6) . . . . ?
C31 C30 C29 C28 -0.7(6) . . . . ?
C32 C31 C24 N5 -3.3(6) . . . . ?
C32 C31 C30 C29 -1.1(6) . . . . ?
C32 C26 C25 N5 -1.6(6) . . . . ?
C32 C26 C25 C23 176.5(4) . . . . ?
C58 N10 C57 C64 -2.6(6) . . . . ?
C64 C65 C59 C58 -1.6(6) . . . . ?
C64 C65 C60 C61 -0.2(7) . . . . ?
C64 C63 C62 C61 0.9(7) . . . . ?
C24 N5 C25 C26 -0.2(6) . . . . ?
C24 N5 C25 C23 -178.4(3) . . . . ?
C24 C31 C32 C26 1.4(5) . . . . ?
C24 C31 C32 C27 -179.3(4) . . . . ?
C24 C31 C30 C29 -180.0(4) . . . . ?
C56 N7 C35 C34 154.7(4) . . . . ?
C56 C58 C59 C65 -176.2(4) . . . . ?
C21 C22 C67 C18 0.9(6) . . . . ?
C21 C20 C19 C18 1.0(7) . . . . ?
C26 C32 C27 C28 178.5(4) . . . . ?
C26 C25 C23 N2 146.9(4) . . . . ?
C25 N5 C24 C31 2.6(6) . . . . ?
C15 N4 C14 C21 -1.9(6) . . . . ?
C15 C16 C22 C21 -2.3(6) . . . . ?
C15 C16 C22 C67 178.0(4) . . . . ?
C57 N10 C58 C56 178.6(4) . . . . ?
C57 N10 C58 C59 0.7(6) . . . . ?
C57 C64 C65 C59 -0.3(6) . . . . ?
C57 C64 C65 C60 -179.2(4) . . . . ?
C57 C64 C63 C62 178.8(4) . . . . ?
C12 C11 C10 C9 0.0(6) . . . . ?
C12 C6 C5 N3 2.9(6) . . . . ?
C12 C6 C5 C3 -175.8(4) . . . . ?
C12 C7 C8 C9 -0.3(7) . . . . ?
C14 N4 C15 C13 177.5(4) . . . . ?
C14 N4 C15 C16 -0.1(6) . . . . ?
C14 C21 C22 C16 0.5(6) . . . . ?
C14 C21 C22 C67 -179.8(4) . . . . ?
C14 C21 C20 C19 178.8(4) . . . . ?
C23 N2 C2 C1 -154.3(3) . . . . ?
C30 C31 C32 C26 -177.5(4) . . . . ?
C30 C31 C32 C27 1.8(6) . . . . ?
C30 C31 C24 N5 175.7(4) . . . . ?
C4 N3 C5 C6 -4.1(6) . . . . ?
C4 N3 C5 C3 174.8(4) . . . . ?
C4 C11 C10 C9 -176.7(4) . . . . ?
C65 C64 C57 N10 2.4(6) . . . . ?
C65 C64 C63 C62 0.2(6) . . . . ?
C65 C60 C61 C62 1.4(7) . . . . ?
C11 C12 C6 C5 0.5(6) . . . . ?
C11 C12 C7 C8 -0.2(6) . . . . ?
C11 C10 C9 C8 -0.5(7) . . . . ?
C2 N2 C23 C25 159.3(3) . . . . ?
C6 C12 C11 C4 -2.5(6) . . . . ?
C6 C12 C11 C10 -179.3(4) . . . . ?
C6 C12 C7 C8 179.5(4) . . . . ?
C6 C5 C3 N1 -141.2(4) . . . . ?
C5 N3 C4 C11 1.8(6) . . . . ?
C44 C43 C42 C41 -1.3(8) . . . . ?
C44 C45 C40 C41 -2.3(7) . . . . ?
C13 N1 C1 C2 80.3(4) . . . . ?
C13 N1 C3 C5 -157.0(3) . . . . ?
C13 C15 C16 C22 -175.2(4) . . . . ?
C16 C15 C13 N1 -153.9(4) . . . . ?
C16 C22 C67 C18 -179.4(4) . . . . ?
C59 C58 C56 N7 -148.0(4) . . . . ?
C59 C65 C60 C61 -179.1(4) . . . . ?
C47 N9 C48 C49 1.0(7) . . . . ?
C47 N9 C48 C46 -177.8(4) . . . . ?
C47 C54 C53 C52 179.6(5) . . . . ?
C47 C54 C55 C49 0.3(7) . . . . ?
C47 C54 C55 C50 179.5(5) . . . . ?
C29 C28 C27 C32 -1.0(7) . . . . ?
C35 N7 C56 C58 -159.9(4) . . . . ?
C22 C21 C14 N4 1.6(6) . . . . ?
C22 C21 C20 C19 -0.6(6) . . . . ?
C22 C67 C18 C19 -0.6(7) . . . . ?
C7 C12 C11 C4 177.2(4) . . . . ?
C7 C12 C11 C10 0.4(6) . . . . ?
C7 C12 C6 C5 -179.2(4) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
C1 N1 C13 C15 -155.0(4) . . . . ?
C1 N1 C3 C5 76.3(4) . . . . ?
C37 N8 C38 C39 -2.0(7) . . . . ?
C37 N8 C38 C36 179.9(4) . . . . ?
C37 C44 C43 C42 -176.3(5) . . . . ?
C37 C44 C45 C39 -2.2(6) . . . . ?
C37 C44 C45 C40 178.1(4) . . . . ?
C67 C18 C19 C20 -0.3(7) . . . . ?
C27 C32 C26 C25 -178.4(4) . . . . ?
C27 C28 C29 C30 1.8(7) . . . . ?
C33 N2 C23 C25 -74.8(4) . . . . ?
C33 N2 C2 C1 80.3(4) . . . . ?
C38 N8 C37 C44 2.4(6) . . . . ?
C38 C39 C45 C44 2.5(7) . . . . ?
C38 C39 C45 C40 -177.8(5) . . . . ?
C20 C21 C14 N4 -177.8(4) . . . . ?
C20 C21 C22 C16 180.0(4) . . . . ?
C20 C21 C22 C67 -0.3(6) . . . . ?
C54 C53 C52 C51 1.9(9) . . . . ?
C54 C55 C50 C51 -0.2(8) . . . . ?
C43 C44 C37 N8 178.1(4) . . . . ?
C43 C44 C45 C39 179.5(4) . . . . ?
C43 C44 C45 C40 -0.2(7) . . . . ?
C43 C42 C41 C40 -1.2(8) . . . . ?
C39 C38 C36 N6 155.9(4) . . . . ?
C39 C45 C40 C41 178.0(5) . . . . ?
C36 N6 C34 C35 -80.7(5) . . . . ?
C36 N6 C46 C48 158.2(4) . . . . ?
C36 C38 C39 C45 177.5(4) . . . . ?
C45 C44 C37 N8 -0.2(7) . . . . ?
C45 C44 C43 C42 2.0(7) . . . . ?
C45 C40 C41 C42 3.0(8) . . . . ?
C63 C64 C57 N10 -176.1(4) . . . . ?
C63 C64 C65 C59 178.3(4) . . . . ?
C63 C64 C65 C60 -0.6(6) . . . . ?
C63 C62 C61 C60 -1.8(7) . . . . ?
C3 N1 C13 C15 78.9(4) . . . . ?
C3 N1 C1 C2 -153.8(3) . . . . ?
C48 N9 C47 C54 -1.3(6) . . . . ?
C48 C49 C55 C54 -0.6(7) . . . . ?
C48 C49 C55 C50 -179.8(5) . . . . ?
C53 C54 C55 C49 -179.4(4) . . . . ?
C53 C54 C55 C50 -0.2(7) . . . . ?
C53 C52 C51 C50 -2.4(10) . . . . ?
C34 N6 C36 C38 157.8(4) . . . . ?
C34 N6 C46 C48 -75.3(5) . . . . ?
C60 C65 C59 C58 177.3(4) . . . . ?
C66 N7 C56 C58 74.3(4) . . . . ?
C66 N7 C35 C34 -80.6(4) . . . . ?
C49 C48 C46 N6 140.0(5) . . . . ?
C49 C55 C50 C51 179.0(6) . . . . ?
C46 N6 C36 C38 -76.9(5) . . . . ?
C46 N6 C34 C35 152.7(4) . . . . ?
C46 C48 C49 C55 178.6(5) . . . . ?
C55 C54 C53 C52 -0.7(7) . . . . ?
C55 C50 C51 C52 1.4(10) . . . . ?

_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
;
####################################################################### 
# 
# 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_Bn-1-isoTQEN-Cu(ClO4)2-201218
_database_code_depnum_ccdc_archive 'CCDC 2375989'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-06 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C42 H42 Cl2 Cu N6 O9'
_chemical_formula_moiety         'C42 H42 Cl2 Cu N6 O9'
_chemical_formula_weight         909.28
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.805(3)
_cell_length_b                   13.196(4)
_cell_length_c                   13.294(4)
_cell_angle_alpha                86.264(7)
_cell_angle_beta                 75.769(6)
_cell_angle_gamma                88.616(6)
_cell_volume                     2003.0(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6615
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      30.60
_cell_measurement_temperature    153
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             942.00
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.898
_exptl_absorpt_correction_T_max  0.971

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      153
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            24105
_diffrn_reflns_av_R_equivalents  0.0242
_diffrn_reflns_theta_max         30.745
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             11187
_reflns_number_gt                9379
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1267
_refine_ls_wR_factor_gt          0.1181
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11187
_refine_ls_number_parameters     552
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0700P)²+0.9962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.3201 1.2651
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.61560(2) 0.27788(2) 0.75245(2) 0.02121(7) Uani 1 1 d . . . . .
Cl1 Cl 1.08370(4) 0.22341(4) 0.85713(4) 0.02879(10) Uani 1 1 d . . . . .
Cl2 Cl 0.61459(6) -0.13775(4) 0.60072(4) 0.04365(14) Uani 1 1 d . . . . .
O1 O 1.19748(13) 0.23269(14) 0.87588(13) 0.0414(4) Uani 1 1 d . . . . .
O2 O 0.99560(14) 0.22831(16) 0.95245(14) 0.0486(4) Uani 1 1 d . . . . .
O3 O 1.0632(2) 0.30774(18) 0.78975(19) 0.0684(6) Uani 1 1 d . . . . .
O4 O 1.0735(2) 0.13145(18) 0.8101(2) 0.0797(8) Uani 1 1 d . . . . .
O5 O 0.67957(19) -0.0892(2) 0.66080(17) 0.0757(8) Uani 1 1 d . . . . .
O6 O 0.6006(2) -0.07621(17) 0.5154(2) 0.0778(8) Uani 1 1 d . . . . .
O7 O 0.5011(4) -0.1474(4) 0.6652(3) 0.144(2) Uani 0.8 1 d . . P . .
O8 O 0.7179(5) -0.1987(5) 0.5437(5) 0.0656(17) Uani 0.4 1 d . . P . .
O9 O 0.6208(7) -0.2431(3) 0.5871(4) 0.152(3) Uani 0.8 1 d . . P . .
O10 O 1.27539(17) 0.59447(14) 0.51497(14) 0.0528(5) Uani 1 1 d . . . . .
N1 N 0.52182(12) 0.20564(11) 0.67247(11) 0.0219(3) Uani 1 1 d . . . . .
N2 N 0.51422(12) 0.40603(11) 0.73565(11) 0.0218(3) Uani 1 1 d . . . . .
N3 N 0.75144(13) 0.21265(12) 0.65545(12) 0.0234(3) Uani 1 1 d . . . . .
N4 N 0.52040(13) 0.18707(12) 0.87729(12) 0.0239(3) Uani 1 1 d . . . . .
N5 N 0.69854(12) 0.37692(11) 0.81428(11) 0.0217(3) Uani 1 1 d . . . . .
N6 N 1.11497(15) 0.49770(14) 0.58259(13) 0.0325(4) Uani 1 1 d . . . . .
C1 C 0.42124(15) 0.27412(14) 0.66309(14) 0.0251(3) Uani 1 1 d . . . . .
H1A H 0.356819 0.264921 0.726532 0.030 Uiso 1 1 calc R U . . .
H1B H 0.391804 0.256691 0.602830 0.030 Uiso 1 1 calc R U . . .
C2 C 0.46150(15) 0.38427(14) 0.64872(14) 0.0249(3) Uani 1 1 d . . . . .
H2A H 0.519826 0.395451 0.581472 0.030 Uiso 1 1 calc R U . . .
H2B H 0.394147 0.430371 0.648410 0.030 Uiso 1 1 calc R U . . .
C3 C 0.59861(15) 0.18476(14) 0.56876(14) 0.0243(3) Uani 1 1 d . . . . .
H3A H 0.589365 0.240020 0.517270 0.029 Uiso 1 1 calc R U . . .
H3B H 0.574815 0.120413 0.545837 0.029 Uiso 1 1 calc R U . . .
C4 C 0.72489(15) 0.17701(13) 0.57336(14) 0.0229(3) Uani 1 1 d . . . . .
C5 C 0.86557(16) 0.21291(15) 0.66188(15) 0.0275(4) Uani 1 1 d . . . . .
H5 H 0.883114 0.238134 0.721594 0.033 Uiso 1 1 calc R U . . .
C6 C 0.95440(16) 0.17841(15) 0.58593(16) 0.0301(4) Uani 1 1 d . . . . .
H6 H 1.032524 0.179325 0.592958 0.036 Uiso 1 1 calc R U . . .
C7 C 1.01883(18) 0.10519(16) 0.41305(17) 0.0343(4) Uani 1 1 d . . . . .
H7 H 1.098363 0.106493 0.416021 0.041 Uiso 1 1 calc R U . . .
C8 C 0.98983(19) 0.06892(17) 0.32904(17) 0.0368(5) Uani 1 1 d . . . . .
H8 H 1.049767 0.045320 0.273682 0.044 Uiso 1 1 calc R U . . .
C9 C 0.87260(19) 0.06584(17) 0.32291(16) 0.0350(4) Uani 1 1 d . . . . .
H9 H 0.854270 0.039417 0.264079 0.042 Uiso 1 1 calc R U . . .
C10 C 0.78457(17) 0.10075(15) 0.40131(15) 0.0294(4) Uani 1 1 d . . . . .
H10 H 0.705696 0.099274 0.396397 0.035 Uiso 1 1 calc R U . . .
C11 C 0.81194(15) 0.13895(13) 0.48954(14) 0.0240(3) Uani 1 1 d . . . . .
C12 C 0.92985(16) 0.14107(14) 0.49625(15) 0.0272(4) Uani 1 1 d . . . . .
C13 C 0.47882(16) 0.10902(14) 0.73188(14) 0.0260(3) Uani 1 1 d . . . . .
H13A H 0.537907 0.054763 0.711681 0.031 Uiso 1 1 calc R U . . .
H13B H 0.406107 0.088850 0.714301 0.031 Uiso 1 1 calc R U . . .
C14 C 0.45505(15) 0.11994(13) 0.84787(14) 0.0229(3) Uani 1 1 d . . . . .
C15 C 0.51215(16) 0.19632(14) 0.98067(14) 0.0257(3) Uani 1 1 d . . . . .
H15 H 0.559909 0.244656 1.000167 0.031 Uiso 1 1 calc R U . . .
C16 C 0.43846(16) 0.13923(14) 1.05667(14) 0.0264(4) Uani 1 1 d . . . . .
H16 H 0.436656 0.146289 1.127710 0.032 Uiso 1 1 calc R U . . .
C17 C 0.28090(17) 0.01092(15) 1.10377(15) 0.0298(4) Uani 1 1 d . . . . .
H17 H 0.276168 0.015758 1.175675 0.036 Uiso 1 1 calc R U . . .
C18 C 0.20699(18) -0.05224(16) 1.07295(17) 0.0332(4) Uani 1 1 d . . . . .
H18 H 0.149398 -0.089080 1.123779 0.040 Uiso 1 1 calc R U . . .
C19 C 0.21568(18) -0.06304(16) 0.96652(17) 0.0334(4) Uani 1 1 d . . . . .
H19 H 0.164047 -0.107255 0.946295 0.040 Uiso 1 1 calc R U . . .
C20 C 0.29765(17) -0.01051(15) 0.89216(16) 0.0285(4) Uani 1 1 d . . . . .
H20 H 0.304390 -0.020168 0.820731 0.034 Uiso 1 1 calc R U . . .
C21 C 0.37258(15) 0.05822(13) 0.92105(14) 0.0232(3) Uani 1 1 d . . . . .
C22 C 0.36433(15) 0.06902(14) 1.02866(14) 0.0246(3) Uani 1 1 d . . . . .
C23 C 0.60425(15) 0.48614(14) 0.70739(14) 0.0232(3) Uani 1 1 d . . . . .
H23A H 0.566661 0.554108 0.713013 0.028 Uiso 1 1 calc R U . . .
H23B H 0.650188 0.480394 0.634854 0.028 Uiso 1 1 calc R U . . .
C24 C 0.68357(14) 0.47241(13) 0.78142(13) 0.0217(3) Uani 1 1 d . . . . .
C25 C 0.76659(15) 0.35580(14) 0.88315(14) 0.0240(3) Uani 1 1 d . . . . .
H25 H 0.777538 0.287042 0.904948 0.029 Uiso 1 1 calc R U . . .
C26 C 0.81886(15) 0.43006(14) 0.92120(14) 0.0253(3) Uani 1 1 d . . . . .
H26 H 0.863345 0.413100 0.970631 0.030 Uiso 1 1 calc R U . . .
C27 C 0.86159(17) 0.61378(15) 0.92159(15) 0.0294(4) Uani 1 1 d . . . . .
H27 H 0.903758 0.600727 0.973477 0.035 Uiso 1 1 calc R U . . .
C28 C 0.85378(18) 0.71050(16) 0.88051(17) 0.0328(4) Uani 1 1 d . . . . .
H28 H 0.891019 0.764224 0.903802 0.039 Uiso 1 1 calc R U . . .
C29 C 0.79093(18) 0.73151(15) 0.80376(16) 0.0312(4) Uani 1 1 d . . . . .
H29 H 0.788668 0.798797 0.774148 0.037 Uiso 1 1 calc R U . . .
C30 C 0.73297(16) 0.65559(14) 0.77144(15) 0.0265(3) Uani 1 1 d . . . . .
H30 H 0.688768 0.670820 0.721446 0.032 Uiso 1 1 calc R U . . .
C31 C 0.73940(15) 0.55449(13) 0.81299(14) 0.0227(3) Uani 1 1 d . . . . .
C32 C 0.80701(15) 0.53270(14) 0.88715(13) 0.0236(3) Uani 1 1 d . . . . .
C33 C 0.42550(15) 0.42579(14) 0.83476(13) 0.0241(3) Uani 1 1 d . . . . .
H33A H 0.467019 0.433458 0.890055 0.029 Uiso 1 1 calc R U . . .
H33B H 0.374557 0.365670 0.855455 0.029 Uiso 1 1 calc R U . . .
C34 C 0.34937(15) 0.51850(14) 0.82890(14) 0.0246(3) Uani 1 1 d . . . . .
C35 C 0.38719(18) 0.61570(15) 0.83980(16) 0.0329(4) Uani 1 1 d . . . . .
H35 H 0.461927 0.624204 0.852753 0.040 Uiso 1 1 calc R U . . .
C36 C 0.3167(2) 0.69986(17) 0.83191(19) 0.0425(5) Uani 1 1 d . . . . .
H36 H 0.344412 0.765848 0.837126 0.051 Uiso 1 1 calc R U . . .
C37 C 0.2062(2) 0.68814(19) 0.81645(18) 0.0449(6) Uani 1 1 d . . . . .
H37 H 0.157761 0.745836 0.811458 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1668(2) 0.5920(2) 0.80832(17) 0.0401(5) Uani 1 1 d . . . . .
H38 H 0.090209 0.583662 0.799313 0.048 Uiso 1 1 calc R U . . .
C39 C 0.23802(16) 0.50724(16) 0.81318(15) 0.0300(4) Uani 1 1 d . . . . .
H39 H 0.210782 0.441642 0.805787 0.036 Uiso 1 1 calc R U . . .
C40 C 1.1731(2) 0.58478(17) 0.56284(16) 0.0374(5) Uani 1 1 d . . . . .
H40 H 1.131771 0.644344 0.587939 0.045 Uiso 1 1 calc R U . . .
C41 C 0.99450(19) 0.4941(2) 0.64309(18) 0.0408(5) Uani 1 1 d . . . . .
H41A H 0.966915 0.563079 0.659990 0.049 Uiso 1 1 calc R U . . .
H41B H 0.989561 0.452036 0.707503 0.049 Uiso 1 1 calc R U . . .
H41C H 0.945695 0.464907 0.602618 0.049 Uiso 1 1 calc R U . . .
C42 C 1.1710(2) 0.40180(17) 0.54891(18) 0.0400(5) Uani 1 1 d . . . . .
H42A H 1.253757 0.413400 0.515462 0.048 Uiso 1 1 calc R U . . .
H42B H 1.132681 0.373964 0.499320 0.048 Uiso 1 1 calc R U . . .
H42C H 1.164201 0.353594 0.609330 0.048 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r16'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2.5 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2.5'

#==============================================================================
# MOLECULAR GEOMETRY

_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 N5 1.9849(15) . ?
Cu1 N1 2.0067(15) . ?
Cu1 N3 2.0091(15) . ?
Cu1 N2 2.0800(15) . ?
Cu1 N4 2.0838(16) . ?
Cl1 O4 1.422(2) . ?
Cl1 O2 1.4322(17) . ?
Cl1 O1 1.4345(16) . ?
Cl1 O3 1.436(2) . ?
Cl2 O6 1.393(2) . ?
Cl2 O7 1.406(4) . ?
Cl2 O9 1.411(4) . ?
Cl2 O5 1.424(2) . ?
Cl2 O8 1.512(5) . ?
O8 O9 1.286(8) . ?
O10 C40 1.224(3) . ?
N1 C13 1.487(2) . ?
N1 C3 1.490(2) . ?
N1 C1 1.499(2) . ?
N2 C23 1.481(2) . ?
N2 C2 1.487(2) . ?
N2 C33 1.501(2) . ?
N3 C4 1.324(2) . ?
N3 C5 1.371(2) . ?
N4 C14 1.326(2) . ?
N4 C15 1.367(2) . ?
N5 C24 1.329(2) . ?
N5 C25 1.371(2) . ?
N6 C40 1.330(3) . ?
N6 C41 1.452(3) . ?
N6 C42 1.458(3) . ?
C1 C2 1.526(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.508(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C11 1.426(2) . ?
C5 C6 1.357(3) . ?
C5 H5 0.9500 . ?
C6 C12 1.415(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.363(3) . ?
C7 C12 1.423(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.373(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.416(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.418(3) . ?
C13 C14 1.514(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C21 1.424(2) . ?
C15 C16 1.359(3) . ?
C15 H15 0.9500 . ?
C16 C22 1.417(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.371(3) . ?
C17 C22 1.417(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.366(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.426(3) . ?
C23 C24 1.517(2) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C31 1.419(2) . ?
C25 C26 1.358(3) . ?
C25 H25 0.9500 . ?
C26 C32 1.415(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.365(3) . ?
C27 C32 1.418(2) . ?
C27 H27 0.9500 . ?
C28 C29 1.412(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.375(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.418(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.425(3) . ?
C33 C34 1.510(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C39 1.394(3) . ?
C34 C35 1.396(3) . ?
C35 C36 1.385(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.383(4) . ?
C36 H36 0.9500 . ?
C37 C38 1.382(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
N5 Cu1 N1 167.10(6) . . ?
N5 Cu1 N3 100.50(6) . . ?
N1 Cu1 N3 83.25(6) . . ?
N5 Cu1 N2 81.18(6) . . ?
N1 Cu1 N2 87.22(6) . . ?
N3 Cu1 N2 132.71(6) . . ?
N5 Cu1 N4 105.66(6) . . ?
N1 Cu1 N4 83.11(6) . . ?
N3 Cu1 N4 117.23(6) . . ?
N2 Cu1 N4 107.31(6) . . ?
O4 Cl1 O2 109.98(14) . . ?
O4 Cl1 O1 111.42(13) . . ?
O2 Cl1 O1 110.16(10) . . ?
O4 Cl1 O3 109.10(17) . . ?
O2 Cl1 O3 106.91(14) . . ?
O1 Cl1 O3 109.14(12) . . ?
O6 Cl2 O7 104.4(3) . . ?
O6 Cl2 O9 115.56(19) . . ?
O7 Cl2 O9 90.9(4) . . ?
O6 Cl2 O5 112.26(15) . . ?
O7 Cl2 O5 105.04(18) . . ?
O9 Cl2 O5 123.3(2) . . ?
O6 Cl2 O8 97.1(3) . . ?
O7 Cl2 O8 142.7(4) . . ?
O9 Cl2 O8 52.0(3) . . ?
O5 Cl2 O8 94.2(2) . . ?
O9 O8 Cl2 60.0(3) . . ?
O8 O9 Cl2 68.0(3) . . ?
C13 N1 C3 110.44(14) . . ?
C13 N1 C1 110.50(14) . . ?
C3 N1 C1 111.80(14) . . ?
C13 N1 Cu1 108.37(11) . . ?
C3 N1 Cu1 108.61(10) . . ?
C1 N1 Cu1 106.97(10) . . ?
C23 N2 C2 113.29(14) . . ?
C23 N2 C33 111.84(13) . . ?
C2 N2 C33 113.51(13) . . ?
C23 N2 Cu1 101.38(10) . . ?
C2 N2 Cu1 104.06(10) . . ?
C33 N2 Cu1 111.83(11) . . ?
C4 N3 C5 119.85(15) . . ?
C4 N3 Cu1 113.66(12) . . ?
C5 N3 Cu1 126.05(12) . . ?
C14 N4 C15 119.92(16) . . ?
C14 N4 Cu1 112.41(12) . . ?
C15 N4 Cu1 127.40(12) . . ?
C24 N5 C25 119.99(15) . . ?
C24 N5 Cu1 112.95(12) . . ?
C25 N5 Cu1 127.05(13) . . ?
C40 N6 C41 120.92(19) . . ?
C40 N6 C42 121.57(19) . . ?
C41 N6 C42 117.45(19) . . ?
N1 C1 C2 109.40(14) . . ?
N1 C1 H1A 109.8 . . ?
C2 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
C2 C1 H1B 109.8 . . ?
H1A C1 H1B 108.2 . . ?
N2 C2 C1 108.75(15) . . ?
N2 C2 H2A 109.9 . . ?
C1 C2 H2A 109.9 . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
N1 C3 C4 110.84(14) . . ?
N1 C3 H3A 109.5 . . ?
C4 C3 H3A 109.5 . . ?
N1 C3 H3B 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
N3 C4 C11 122.06(16) . . ?
N3 C4 C3 116.84(15) . . ?
C11 C4 C3 120.98(16) . . ?
C6 C5 N3 122.33(17) . . ?
C6 C5 H5 118.8 . . ?
N3 C5 H5 118.8 . . ?
C5 C6 C12 119.55(17) . . ?
C5 C6 H6 120.2 . . ?
C12 C6 H6 120.2 . . ?
C8 C7 C12 119.92(19) . . ?
C8 C7 H7 120.0 . . ?
C12 C7 H7 120.0 . . ?
C7 C8 C9 121.15(18) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.50(19) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.67(19) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C10 C11 C12 119.85(16) . . ?
C10 C11 C4 122.54(17) . . ?
C12 C11 C4 117.60(16) . . ?
C6 C12 C11 118.59(16) . . ?
C6 C12 C7 122.50(18) . . ?
C11 C12 C7 118.91(18) . . ?
N1 C13 C14 111.26(14) . . ?
N1 C13 H13A 109.4 . . ?
C14 C13 H13A 109.4 . . ?
N1 C13 H13B 109.4 . . ?
C14 C13 H13B 109.4 . . ?
H13A C13 H13B 108.0 . . ?
N4 C14 C21 122.04(16) . . ?
N4 C14 C13 115.64(15) . . ?
C21 C14 C13 122.22(15) . . ?
C16 C15 N4 122.69(16) . . ?
C16 C15 H15 118.7 . . ?
N4 C15 H15 118.7 . . ?
C15 C16 C22 119.17(17) . . ?
C15 C16 H16 120.4 . . ?
C22 C16 H16 120.4 . . ?
C18 C17 C22 120.17(18) . . ?
C18 C17 H17 119.9 . . ?
C22 C17 H17 119.9 . . ?
C17 C18 C19 120.60(18) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.63(19) . . ?
C20 C19 H19 119.7 . . ?
C18 C19 H19 119.7 . . ?
C19 C20 C21 120.32(18) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C14 123.37(17) . . ?
C20 C21 C22 119.15(16) . . ?
C14 C21 C22 117.47(16) . . ?
C16 C22 C17 122.28(17) . . ?
C16 C22 C21 118.66(16) . . ?
C17 C22 C21 119.05(17) . . ?
N2 C23 C24 108.04(14) . . ?
N2 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
N2 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
N5 C24 C31 121.86(16) . . ?
N5 C24 C23 115.01(15) . . ?
C31 C24 C23 123.13(16) . . ?
C26 C25 N5 122.08(17) . . ?
C26 C25 H25 119.0 . . ?
N5 C25 H25 119.0 . . ?
C25 C26 C32 119.93(17) . . ?
C25 C26 H26 120.0 . . ?
C32 C26 H26 120.0 . . ?
C28 C27 C32 120.29(18) . . ?
C28 C27 H27 119.9 . . ?
C32 C27 H27 119.9 . . ?
C27 C28 C29 120.70(18) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C30 C29 C28 120.67(19) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.77(18) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C30 C31 C24 122.56(17) . . ?
C30 C31 C32 119.44(16) . . ?
C24 C31 C32 117.97(16) . . ?
C26 C32 C27 122.93(17) . . ?
C26 C32 C31 118.04(16) . . ?
C27 C32 C31 119.01(17) . . ?
N2 C33 C34 114.89(15) . . ?
N2 C33 H33A 108.5 . . ?
C34 C33 H33A 108.5 . . ?
N2 C33 H33B 108.5 . . ?
C34 C33 H33B 108.5 . . ?
H33A C33 H33B 107.5 . . ?
C39 C34 C35 118.85(18) . . ?
C39 C34 C33 119.49(17) . . ?
C35 C34 C33 121.66(17) . . ?
C36 C35 C34 120.6(2) . . ?
C36 C35 H35 119.7 . . ?
C34 C35 H35 119.7 . . ?
C37 C36 C35 120.2(2) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 C36 119.6(2) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.6(2) . . ?
C37 C38 H38 119.7 . . ?
C39 C38 H38 119.7 . . ?
C38 C39 C34 120.0(2) . . ?
C38 C39 H39 120.0 . . ?
C34 C39 H39 120.0 . . ?
O10 C40 N6 125.4(2) . . ?
O10 C40 H40 117.3 . . ?
N6 C40 H40 117.3 . . ?
N6 C41 H41A 109.5 . . ?
N6 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N6 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N6 C42 H42A 109.5 . . ?
N6 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N6 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O6 Cl2 O8 O9 -117.0(3) . . . . ?
O7 Cl2 O8 O9 8.1(6) . . . . ?
O5 Cl2 O8 O9 129.9(3) . . . . ?
O6 Cl2 O9 O8 78.4(4) . . . . ?
O7 Cl2 O9 O8 -175.1(4) . . . . ?
O5 Cl2 O9 O8 -66.3(4) . . . . ?
C13 N1 C1 C2 154.41(14) . . . . ?
C3 N1 C1 C2 -82.14(17) . . . . ?
Cu1 N1 C1 C2 36.64(16) . . . . ?
C23 N2 C2 C1 151.84(14) . . . . ?
C33 N2 C2 C1 -79.18(17) . . . . ?
Cu1 N2 C2 C1 42.62(14) . . . . ?
N1 C1 C2 N2 -54.83(17) . . . . ?
C13 N1 C3 C4 -92.12(17) . . . . ?
C1 N1 C3 C4 144.40(15) . . . . ?
Cu1 N1 C3 C4 26.60(17) . . . . ?
C5 N3 C4 C11 -0.5(3) . . . . ?
Cu1 N3 C4 C11 172.43(14) . . . . ?
C5 N3 C4 C3 -176.54(17) . . . . ?
Cu1 N3 C4 C3 -3.6(2) . . . . ?
N1 C3 C4 N3 -15.7(2) . . . . ?
N1 C3 C4 C11 168.19(16) . . . . ?
C4 N3 C5 C6 0.6(3) . . . . ?
Cu1 N3 C5 C6 -171.39(15) . . . . ?
N3 C5 C6 C12 0.3(3) . . . . ?
C12 C7 C8 C9 -0.2(3) . . . . ?
C7 C8 C9 C10 0.8(4) . . . . ?
C8 C9 C10 C11 -0.8(3) . . . . ?
C9 C10 C11 C12 0.1(3) . . . . ?
C9 C10 C11 C4 179.55(19) . . . . ?
N3 C4 C11 C10 -179.93(18) . . . . ?
C3 C4 C11 C10 -4.1(3) . . . . ?
N3 C4 C11 C12 -0.5(3) . . . . ?
C3 C4 C11 C12 175.39(17) . . . . ?
C5 C6 C12 C11 -1.3(3) . . . . ?
C5 C6 C12 C7 179.0(2) . . . . ?
C10 C11 C12 C6 -179.17(18) . . . . ?
C4 C11 C12 C6 1.4(3) . . . . ?
C10 C11 C12 C7 0.5(3) . . . . ?
C4 C11 C12 C7 -178.98(18) . . . . ?
C8 C7 C12 C6 179.2(2) . . . . ?
C8 C7 C12 C11 -0.4(3) . . . . ?
C3 N1 C13 C14 151.48(14) . . . . ?
C1 N1 C13 C14 -84.29(17) . . . . ?
Cu1 N1 C13 C14 32.62(17) . . . . ?
C15 N4 C14 C21 2.0(3) . . . . ?
Cu1 N4 C14 C21 -172.47(13) . . . . ?
C15 N4 C14 C13 -174.61(16) . . . . ?
Cu1 N4 C14 C13 10.91(19) . . . . ?
N1 C13 C14 N4 -29.5(2) . . . . ?
N1 C13 C14 C21 153.91(16) . . . . ?
C14 N4 C15 C16 -0.2(3) . . . . ?
Cu1 N4 C15 C16 173.33(14) . . . . ?
N4 C15 C16 C22 -1.8(3) . . . . ?
C22 C17 C18 C19 2.3(3) . . . . ?
C17 C18 C19 C20 -0.2(3) . . . . ?
C18 C19 C20 C21 -2.1(3) . . . . ?
C19 C20 C21 C14 -176.08(18) . . . . ?
C19 C20 C21 C22 2.3(3) . . . . ?
N4 C14 C21 C20 176.84(17) . . . . ?
C13 C14 C21 C20 -6.8(3) . . . . ?
N4 C14 C21 C22 -1.6(3) . . . . ?
C13 C14 C21 C22 174.79(16) . . . . ?
C15 C16 C22 C17 -176.54(18) . . . . ?
C15 C16 C22 C21 2.1(3) . . . . ?
C18 C17 C22 C16 176.66(18) . . . . ?
C18 C17 C22 C21 -2.0(3) . . . . ?
C20 C21 C22 C16 -179.00(17) . . . . ?
C14 C21 C22 C16 -0.5(2) . . . . ?
C20 C21 C22 C17 -0.3(3) . . . . ?
C14 C21 C22 C17 178.23(16) . . . . ?
C2 N2 C23 C24 -157.32(13) . . . . ?
C33 N2 C23 C24 72.85(17) . . . . ?
Cu1 N2 C23 C24 -46.44(14) . . . . ?
C25 N5 C24 C31 2.1(2) . . . . ?
Cu1 N5 C24 C31 -177.38(12) . . . . ?
C25 N5 C24 C23 -178.65(15) . . . . ?
Cu1 N5 C24 C23 1.90(18) . . . . ?
N2 C23 C24 N5 32.19(19) . . . . ?
N2 C23 C24 C31 -148.54(15) . . . . ?
C24 N5 C25 C26 1.1(3) . . . . ?
Cu1 N5 C25 C26 -179.54(13) . . . . ?
N5 C25 C26 C32 -2.1(3) . . . . ?
C32 C27 C28 C29 0.4(3) . . . . ?
C27 C28 C29 C30 2.3(3) . . . . ?
C28 C29 C30 C31 -2.1(3) . . . . ?
C29 C30 C31 C24 -178.72(17) . . . . ?
C29 C30 C31 C32 -0.6(3) . . . . ?
N5 C24 C31 C30 174.10(16) . . . . ?
C23 C24 C31 C30 -5.1(3) . . . . ?
N5 C24 C31 C32 -4.0(2) . . . . ?
C23 C24 C31 C32 176.76(15) . . . . ?
C25 C26 C32 C27 -178.36(17) . . . . ?
C25 C26 C32 C31 0.0(3) . . . . ?
C28 C27 C32 C26 175.36(18) . . . . ?
C28 C27 C32 C31 -3.0(3) . . . . ?
C30 C31 C32 C26 -175.32(16) . . . . ?
C24 C31 C32 C26 2.9(2) . . . . ?
C30 C31 C32 C27 3.2(2) . . . . ?
C24 C31 C32 C27 -178.66(15) . . . . ?
C23 N2 C33 C34 66.42(19) . . . . ?
C2 N2 C33 C34 -63.3(2) . . . . ?
Cu1 N2 C33 C34 179.35(12) . . . . ?
N2 C33 C34 C39 98.2(2) . . . . ?
N2 C33 C34 C35 -82.4(2) . . . . ?
C39 C34 C35 C36 -2.0(3) . . . . ?
C33 C34 C35 C36 178.60(19) . . . . ?
C34 C35 C36 C37 2.1(3) . . . . ?
C35 C36 C37 C38 -0.4(4) . . . . ?
C36 C37 C38 C39 -1.5(3) . . . . ?
C37 C38 C39 C34 1.6(3) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
C33 C34 C39 C38 179.59(17) . . . . ?
C41 N6 C40 O10 178.0(2) . . . . ?
C42 N6 C40 O10 1.0(4) . . . . ?

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.





#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_3isobntqen-cu(clo4)2-210604
_database_code_depnum_ccdc_archive 'CCDC 2375990'
loop_
_audit_author_name
_audit_author_address
'Yuji Mikata'
;Nara Womens University
Japan
;
_audit_update_record             
;
2024-08-08 deposited with the CCDC.	2024-09-24 downloaded from the CCDC.
;
_audit_creation_date             2024-08-08
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H35 Cu N5, 2(Cl O4), 1.25(C2 H3 N)'
_chemical_formula_sum            'C41.50 H38.75 Cl2 Cu N6.25 O8'
_chemical_formula_weight         887.48
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.425(6)
_cell_length_b                   15.738(7)
_cell_length_c                   19.413(8)
_cell_angle_alpha                76.205(10)
_cell_angle_beta                 86.332(9)
_cell_angle_gamma                87.694(8)
_cell_volume                     3974(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8210
_cell_measurement_temperature    153
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.60
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.865
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.805
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1834
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            40334
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.421
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 7.111
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11046
_reflns_number_total             17833
_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       'CrystalClear-SM Expert 2.0 r16'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r16 (Rigaku, 2014)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r16'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_refine_diff_density_max         1.296
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1187
_refine_ls_number_reflns         17833
_refine_ls_number_restraints     565
_refine_ls_R_factor_all          0.1015
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.073
_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)+(0.1170P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.2045
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H80A,H80B,H80C} of C80, All C(H,H) groups
 At 1.5 times of:
  {H1CA,H1CB,H1CC} of C1C, {H1EA,H1EB,H1EC} of C1E, {H1BA,H1BB,H1BC} of C1B
2. Restrained distances
 Cl4-O13 = Cl4-O14 = Cl4-O15 = Cl4-O16
 1.5 with sigma of 0.02
 N12-C1A
 1.14 with sigma of 0.02
 C1A-N12
 1.137 with sigma of 0.01
 C1A-C1B
 1.456 with sigma of 0.01
 C1B-N12
 2.593 with sigma of 0.02
 Cl3-O9 = Cl3-O10 = Cl3-O11 = Cl3-O12
 1.5 with sigma of 0.02
 N13-C1D
 1.14 with sigma of 0.02
 C1D-N13
 1.137 with sigma of 0.01
 C1D-C1E
 1.456 with sigma of 0.01
 C1E-N13
 2.593 with sigma of 0.02
 N12-C1B
 2.59 with sigma of 0.04
 N13-C1E
 2.59 with sigma of 0.04
 Cl4-O13 \\sim Cl4-O14 \\sim Cl4-O15 \\sim Cl4-O16
 with sigma of 0.02
 O13-O15 \\sim O14-O16 \\sim O13-O16 \\sim O14-O15 \\sim O13-O14 \\sim O15-O16
 with sigma of 0.04
 Cl4-O13 \\sim Cl4-O13A
 with sigma of 0.02
 Cl4-O14 \\sim Cl4-O14A
 with sigma of 0.02
 N12-C1A \\sim N12A-C81
 with sigma of 0.02
 Cl4-O15 \\sim Cl4-O15A
 with sigma of 0.02
 Cl4-O16 \\sim Cl4-O16A
 with sigma of 0.02
 C1A-C1B \\sim C81-C1C
 with sigma of 0.02
 N12-C1B \\sim N12A-C1C
 with sigma of 0.04
 Cl3-O9 \\sim Cl3-O10 \\sim Cl3-O11 \\sim Cl3-O12
 with sigma of 0.02
 O9-O11 \\sim O10-O12 \\sim O9-O12 \\sim O10-O11 \\sim O9-O10 \\sim O11-O12
 with sigma of 0.04
 Cl3-O9 \\sim Cl3A-O9A
 with sigma of 0.02
 Cl3-O10 \\sim Cl3A-O10A
 with sigma of 0.02
 Cl3-O11 \\sim Cl3A-O11A
 with sigma of 0.02
 Cl3-O12 \\sim Cl3A-O12A
 with sigma of 0.02
 O9-O10 \\sim O9A-O10A
 with sigma of 0.04
 O9-O11 \\sim O9A-O11A
 with sigma of 0.04
 O9-O12 \\sim O9A-O12A
 with sigma of 0.04
 O10-O11 \\sim O10A-O11A
 with sigma of 0.04
 O10-O12 \\sim O10A-O12A
 with sigma of 0.04
 O11-O12 \\sim O11A-O12A
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl4 \\sim O13 \\sim O14 \\sim O15 \\sim O16: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
N12 \\sim C1A \\sim C1B: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
O13 \\sim Cl4 \\sim O16 \\sim O13A \\sim O14A \\sim O15A \\sim O14 \\sim O15
\\sim O16A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
C1A \\sim N12 \\sim C1B \\sim N12A \\sim C81 \\sim C1C: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
Cl3 \\sim O9 \\sim O10 \\sim O11 \\sim O12: within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 2A
Cl3 \\sim O9 \\sim O11 \\sim O10 \\sim O12 \\sim Cl3A \\sim O9A \\sim O11A
\\sim O10A \\sim O12A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
N13 \\sim C1D \\sim C1E: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl4, O13, O14, O15, O16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N12, C1A, C1B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O13, Cl4, O16, O13A, O14A, O15A, O14, O15, O16A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, N12, C1A, N12A, C81, C1C
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl3, O9, O10, O11, O12
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O12, Cl3, O9, O11, O10, O12A, O9A, Cl3A, O11A, O10A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N13, C1D, C1E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(O15A)=Sof(O16A)=Sof(O14A)=Sof(O13A)=1-FVAR(1)
 Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16)=FVAR(1)
 Sof(O9A)=Sof(O11A)=Sof(Cl3A)=Sof(O10A)=Sof(O12A)=1-FVAR(2)
 Sof(Cl3)=Sof(O9)=Sof(O10)=Sof(O11)=Sof(O12)=FVAR(2)
 Sof(N12A)=Sof(C81)=Sof(C1C)=Sof(H1CA)=Sof(H1CB)=Sof(H1CC)=1-FVAR(3)
 Sof(N12)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(H1BB)=Sof(H1BC)=FVAR(3)
 Fixed Sof: N13(0.5) C1D(0.5) C1E(0.5) H1EA(0.5) H1EB(0.5) H1EC(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C13(H13A,H13B), C23(H23A,H23B),
 C33(H33A,H33B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C52(H52A,H52B),
  C62(H62A,H62B), C72(H72A,H72B)
6.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C14(H14), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C24(H24), C26(H26), C27(H27), C28(H28),
  C29(H29), C30(H30), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
 C43(H43), C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C53(H53), C55(H55),
  C56(H56), C57(H57), C58(H58), C59(H59), C63(H63), C65(H65), C66(H66),
 C67(H67), C68(H68), C69(H69), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
6.c Idealised Me refined as rotating group:
 C80(H80A,H80B,H80C), C1B(H1BA,H1BB,H1BC), C1C(H1CA,H1CB,H1CC), C1E(H1EA,H1EB,
 H1EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37405(3) 0.77855(3) 0.37267(2) 0.03193(13) Uani 1 1 d . . . . .
Cu2 Cu 0.84498(3) 1.20698(3) 0.13040(2) 0.03221(13) Uani 1 1 d . . . . .
Cl1 Cl -0.21380(7) 0.84578(7) 0.35901(5) 0.0412(2) Uani 1 1 d . . . . .
Cl2 Cl 0.27467(8) 1.12298(8) 0.13524(5) 0.0489(3) Uani 1 1 d . . . . .
O1 O -0.2828(2) 0.90324(19) 0.31575(16) 0.0486(7) Uani 1 1 d . . . . .
O2 O -0.2671(2) 0.7720(2) 0.40179(19) 0.0666(10) Uani 1 1 d . . . . .
O3 O -0.1368(2) 0.8165(3) 0.31429(17) 0.0623(9) Uani 1 1 d . . . . .
O4 O -0.1684(2) 0.8918(3) 0.40392(19) 0.0639(9) Uani 1 1 d . . . . .
O5 O 0.2061(2) 1.0586(2) 0.17408(15) 0.0466(7) Uani 1 1 d . . . . .
O6 O 0.3471(3) 1.0830(3) 0.0949(2) 0.0855(12) Uani 1 1 d . . . . .
O7 O 0.3241(4) 1.1591(4) 0.1834(2) 0.1033(17) Uani 1 1 d . . . . .
O8 O 0.2196(4) 1.1881(3) 0.0870(2) 0.1011(15) Uani 1 1 d . . . . .
N1 N 0.2888(2) 0.8642(2) 0.30447(15) 0.0342(7) Uani 1 1 d . . . . .
N2 N 0.4544(2) 0.7577(2) 0.28311(15) 0.0322(6) Uani 1 1 d . . . . .
N3 N 0.4335(2) 0.8947(2) 0.39120(15) 0.0329(6) Uani 1 1 d . . . . .
N4 N 0.2412(2) 0.7522(2) 0.42856(16) 0.0345(7) Uani 1 1 d . . . . .
N5 N 0.4651(2) 0.6838(2) 0.42234(16) 0.0334(6) Uani 1 1 d . . . . .
N6 N 0.7475(2) 1.1226(2) 0.19321(15) 0.0354(7) Uani 1 1 d . . . . .
N7 N 0.9196(2) 1.20035(19) 0.22247(15) 0.0329(6) Uani 1 1 d . . . . .
N8 N 0.7186(2) 1.2522(2) 0.07766(16) 0.0345(7) Uani 1 1 d . . . . .
N9 N 0.9029(2) 1.0901(2) 0.09881(15) 0.0335(6) Uani 1 1 d . . . . .
N10 N 0.9468(2) 1.2957(2) 0.08769(16) 0.0326(6) Uani 1 1 d . . . . .
N11 N 0.3252(4) 0.2834(3) 0.3082(3) 0.0875(16) Uani 1 1 d . . . . .
C1 C 0.3365(3) 0.8748(3) 0.23058(18) 0.0372(8) Uani 1 1 d . . . . .
H1A H 0.387033 0.920854 0.221432 0.045 Uiso 1 1 calc R U . . .
H1B H 0.285266 0.892436 0.195076 0.045 Uiso 1 1 calc R U . . .
C2 C 0.3865(3) 0.7871(2) 0.22408(18) 0.0353(8) Uani 1 1 d . . . . .
H2A H 0.335040 0.742923 0.226776 0.042 Uiso 1 1 calc R U . . .
H2B H 0.424783 0.794524 0.177832 0.042 Uiso 1 1 calc R U . . .
C3 C 0.2836(3) 0.9484(3) 0.3276(2) 0.0366(8) Uani 1 1 d . . . . .
H3A H 0.230453 0.945337 0.365835 0.044 Uiso 1 1 calc R U . . .
H3B H 0.265732 0.996767 0.287128 0.044 Uiso 1 1 calc R U . . .
C4 C 0.5153(3) 0.9066(2) 0.42174(18) 0.0334(8) Uani 1 1 d . . . . .
H4 H 0.550656 0.856261 0.446651 0.040 Uiso 1 1 calc R U . . .
C5 C 0.3818(3) 0.9678(2) 0.35449(18) 0.0327(7) Uani 1 1 d . . . . .
C6 C 0.4142(3) 1.0511(2) 0.34667(19) 0.0362(8) Uani 1 1 d . . . . .
H6 H 0.378662 1.099453 0.319098 0.043 Uiso 1 1 calc R U . . .
C7 C 0.5403(3) 1.1497(3) 0.3755(2) 0.0408(9) Uani 1 1 d . . . . .
H7 H 0.506987 1.200399 0.349299 0.049 Uiso 1 1 calc R U . . .
C8 C 0.6249(3) 1.1583(3) 0.4086(2) 0.0460(10) Uani 1 1 d . . . . .
H8 H 0.650355 1.214873 0.404649 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6752(3) 1.0834(3) 0.4489(2) 0.0449(10) Uani 1 1 d . . . . .
H9 H 0.732724 1.090455 0.472836 0.054 Uiso 1 1 calc R U . . .
C10 C 0.6412(3) 1.0007(3) 0.4536(2) 0.0407(9) Uani 1 1 d . . . . .
H10 H 0.676296 0.950900 0.479598 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5535(3) 0.9901(3) 0.41950(18) 0.0337(8) Uani 1 1 d . . . . .
C12 C 0.5012(3) 1.0646(3) 0.38008(18) 0.0361(8) Uani 1 1 d . . . . .
C13 C 0.1875(3) 0.8261(3) 0.3106(2) 0.0379(8) Uani 1 1 d . . . . .
H13A H 0.187381 0.781594 0.282199 0.045 Uiso 1 1 calc R U . . .
H13B H 0.137670 0.872663 0.292099 0.045 Uiso 1 1 calc R U . . .
C14 C 0.2236(3) 0.7111(2) 0.49636(19) 0.0351(8) Uani 1 1 d . . . . .
H14 H 0.279278 0.690625 0.524191 0.042 Uiso 1 1 calc R U . . .
C15 C 0.1604(3) 0.7844(3) 0.3879(2) 0.0377(8) Uani 1 1 d . . . . .
C16 C 0.0640(3) 0.7747(3) 0.4160(2) 0.0404(9) Uani 1 1 d . . . . .
H16 H 0.010258 0.798317 0.387133 0.048 Uiso 1 1 calc R U . . .
C17 C -0.0548(3) 0.7136(3) 0.5195(2) 0.0485(10) Uani 1 1 d . . . . .
H17 H -0.110962 0.737148 0.493180 0.058 Uiso 1 1 calc R U . . .
C18 C -0.0682(3) 0.6650(3) 0.5868(2) 0.0498(10) Uani 1 1 d . . . . .
H18 H -0.134086 0.653094 0.606796 0.060 Uiso 1 1 calc R U . . .
C19 C 0.0145(3) 0.6312(3) 0.6283(2) 0.0466(10) Uani 1 1 d . . . . .
H19 H 0.002951 0.597145 0.675441 0.056 Uiso 1 1 calc R U . . .
C20 C 0.1107(3) 0.6474(3) 0.6011(2) 0.0408(9) Uani 1 1 d . . . . .
H20 H 0.165488 0.626522 0.629670 0.049 Uiso 1 1 calc R U . . .
C21 C 0.1272(3) 0.6962(2) 0.5291(2) 0.0372(8) Uani 1 1 d . . . . .
C22 C 0.0438(3) 0.7295(3) 0.4880(2) 0.0403(9) Uani 1 1 d . . . . .
C23 C 0.4742(3) 0.6612(2) 0.30215(19) 0.0351(8) Uani 1 1 d . . . . .
H23A H 0.524878 0.644710 0.268010 0.042 Uiso 1 1 calc R U . . .
H23B H 0.412171 0.629908 0.300645 0.042 Uiso 1 1 calc R U . . .
C24 C 0.4939(3) 0.6691(3) 0.4886(2) 0.0379(8) Uani 1 1 d . . . . .
H24 H 0.461180 0.701207 0.519529 0.046 Uiso 1 1 calc R U . . .
C25 C 0.5118(3) 0.6369(2) 0.37648(19) 0.0343(8) Uani 1 1 d . . . . .
C26 C 0.5869(3) 0.5787(2) 0.3975(2) 0.0407(9) Uani 1 1 d . . . . .
H26 H 0.618647 0.548718 0.364691 0.049 Uiso 1 1 calc R U . . .
C27 C 0.7005(4) 0.5047(3) 0.4934(3) 0.0525(11) Uani 1 1 d . . . . .
H27 H 0.736016 0.474220 0.462390 0.063 Uiso 1 1 calc R U . . .
C28 C 0.7284(3) 0.4934(3) 0.5618(3) 0.0541(11) Uani 1 1 d . . . . .
H28 H 0.782129 0.454075 0.578080 0.065 Uiso 1 1 calc R U . . .
C29 C 0.6785(3) 0.5393(3) 0.6081(2) 0.0524(11) Uani 1 1 d . . . . .
H29 H 0.699551 0.531136 0.655085 0.063 Uiso 1 1 calc R U . . .
C30 C 0.6003(3) 0.5956(3) 0.5867(2) 0.0447(9) Uani 1 1 d . . . . .
H30 H 0.566283 0.625723 0.618619 0.054 Uiso 1 1 calc R U . . .
C31 C 0.5702(3) 0.6086(2) 0.51507(19) 0.0360(8) Uani 1 1 d . . . . .
C32 C 0.6194(3) 0.5613(3) 0.4685(2) 0.0397(8) Uani 1 1 d . . . . .
C33 C 0.5510(3) 0.8073(2) 0.27191(18) 0.0337(8) Uani 1 1 d . . . . .
H33A H 0.587163 0.790153 0.316206 0.040 Uiso 1 1 calc R U . . .
H33B H 0.534103 0.870589 0.263957 0.040 Uiso 1 1 calc R U . . .
C34 C 0.6217(3) 0.7935(3) 0.21043(19) 0.0361(8) Uani 1 1 d . . . . .
C35 C 0.6150(3) 0.8473(3) 0.1421(2) 0.0460(10) Uani 1 1 d . . . . .
H35 H 0.565052 0.892472 0.133141 0.055 Uiso 1 1 calc R U . . .
C36 C 0.6820(3) 0.8345(3) 0.0869(2) 0.0527(11) Uani 1 1 d . . . . .
H36 H 0.677184 0.870838 0.040455 0.063 Uiso 1 1 calc R U . . .
C37 C 0.7543(3) 0.7696(3) 0.0997(2) 0.0528(11) Uani 1 1 d . . . . .
H37 H 0.798673 0.760524 0.061842 0.063 Uiso 1 1 calc R U . . .
C38 C 0.7630(3) 0.7180(3) 0.1666(3) 0.0514(11) Uani 1 1 d . . . . .
H38 H 0.814553 0.674204 0.175043 0.062 Uiso 1 1 calc R U . . .
C39 C 0.6968(3) 0.7288(3) 0.2228(2) 0.0418(9) Uani 1 1 d . . . . .
H39 H 0.703045 0.692330 0.268985 0.050 Uiso 1 1 calc R U . . .
C40 C 0.7852(3) 1.0973(3) 0.26662(19) 0.0392(8) Uani 1 1 d . . . . .
H40A H 0.831312 1.045835 0.270932 0.047 Uiso 1 1 calc R U . . .
H40B H 0.728517 1.081419 0.302060 0.047 Uiso 1 1 calc R U . . .
C41 C 0.8395(3) 1.1743(3) 0.28053(19) 0.0377(8) Uani 1 1 d . . . . .
H41A H 0.792017 1.224033 0.280831 0.045 Uiso 1 1 calc R U . . .
H41B H 0.869461 1.157224 0.327298 0.045 Uiso 1 1 calc R U . . .
C42 C 0.6487(3) 1.1706(3) 0.1917(2) 0.0397(8) Uani 1 1 d . . . . .
H42A H 0.594583 1.128326 0.208220 0.048 Uiso 1 1 calc R U . . .
H42B H 0.647474 1.210732 0.224072 0.048 Uiso 1 1 calc R U . . .
C43 C 0.7107(3) 1.3006(3) 0.0126(2) 0.0368(8) Uani 1 1 d . . . . .
H43 H 0.770183 1.320300 -0.014690 0.044 Uiso 1 1 calc R U . . .
C44 C 0.6323(3) 1.2215(3) 0.1180(2) 0.0373(8) Uani 1 1 d . . . . .
C45 C 0.5394(3) 1.2416(3) 0.0915(2) 0.0445(9) Uani 1 1 d . . . . .
H45 H 0.481562 1.220028 0.120112 0.053 Uiso 1 1 calc R U . . .
C46 C 0.4352(3) 1.3181(3) -0.0086(3) 0.0542(11) Uani 1 1 d . . . . .
H46 H 0.375018 1.298223 0.017681 0.065 Uiso 1 1 calc R U . . .
C47 C 0.4319(3) 1.3699(3) -0.0758(3) 0.0572(12) Uani 1 1 d . . . . .
H47 H 0.369152 1.385530 -0.095873 0.069 Uiso 1 1 calc R U . . .
C48 C 0.5198(3) 1.4006(3) -0.1159(2) 0.0531(11) Uani 1 1 d . . . . .
H48 H 0.515461 1.437576 -0.162120 0.064 Uiso 1 1 calc R U . . .
C49 C 0.6115(3) 1.3779(3) -0.0891(2) 0.0464(10) Uani 1 1 d . . . . .
H49 H 0.670582 1.397318 -0.117060 0.056 Uiso 1 1 calc R U . . .
C50 C 0.6177(3) 1.3248(3) -0.0189(2) 0.0390(8) Uani 1 1 d . . . . .
C51 C 0.5293(3) 1.2939(3) 0.0221(2) 0.0451(9) Uani 1 1 d . . . . .
C52 C 0.7431(3) 1.0454(3) 0.1610(2) 0.0380(8) Uani 1 1 d . . . . .
H52A H 0.699969 1.060091 0.120054 0.046 Uiso 1 1 calc R U . . .
H52B H 0.713681 0.995431 0.196503 0.046 Uiso 1 1 calc R U . . .
C53 C 0.9935(3) 1.0745(3) 0.07378(18) 0.0351(8) Uani 1 1 d . . . . .
H53 H 1.031165 1.122744 0.047717 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8467(3) 1.0201(2) 0.13666(18) 0.0337(8) Uani 1 1 d . . . . .
C55 C 0.8843(3) 0.9361(3) 0.1507(2) 0.0409(9) Uani 1 1 d . . . . .
H55 H 0.844977 0.889841 0.178190 0.049 Uiso 1 1 calc R U . . .
C56 C 1.0264(4) 0.8322(3) 0.1377(2) 0.0493(10) Uani 1 1 d . . . . .
H56 H 0.990730 0.783638 0.165318 0.059 Uiso 1 1 calc R U . . .
C57 C 1.1215(4) 0.8202(3) 0.1103(2) 0.0523(11) Uani 1 1 d . . . . .
H57 H 1.150982 0.762991 0.119599 0.063 Uiso 1 1 calc R U . . .
C58 C 1.1772(3) 0.8915(3) 0.0682(2) 0.0503(11) Uani 1 1 d . . . . .
H58 H 1.242147 0.881335 0.048880 0.060 Uiso 1 1 calc R U . . .
C59 C 1.1364(3) 0.9749(3) 0.0557(2) 0.0414(9) Uani 1 1 d . . . . .
H59 H 1.173410 1.022862 0.028557 0.050 Uiso 1 1 calc R U . . .
C60 C 1.0381(3) 0.9887(3) 0.08381(19) 0.0384(8) Uani 1 1 d . . . . .
C61 C 0.9817(3) 0.9178(3) 0.12446(19) 0.0392(8) Uani 1 1 d . . . . .
C62 C 0.9529(3) 1.2915(3) 0.2136(2) 0.0380(8) Uani 1 1 d . . . . .
H62A H 1.004900 1.292551 0.247213 0.046 Uiso 1 1 calc R U . . .
H62B H 0.895781 1.329112 0.223966 0.046 Uiso 1 1 calc R U . . .
C63 C 0.9756(3) 1.3235(2) 0.02015(19) 0.0345(8) Uani 1 1 d . . . . .
H63 H 0.943233 1.301417 -0.013853 0.041 Uiso 1 1 calc R U . . .
C64 C 0.9944(3) 1.3259(2) 0.1380(2) 0.0339(8) Uani 1 1 d . . . . .
C65 C 1.0702(3) 1.3839(3) 0.1196(2) 0.0393(8) Uani 1 1 d . . . . .
H65 H 1.101906 1.403022 0.155386 0.047 Uiso 1 1 calc R U . . .
C66 C 1.1792(3) 1.4758(3) 0.0225(2) 0.0439(9) Uani 1 1 d . . . . .
H66 H 1.213479 1.497764 0.055631 0.053 Uiso 1 1 calc R U . . .
C67 C 1.2048(3) 1.5025(3) -0.0486(3) 0.0492(10) Uani 1 1 d . . . . .
H67 H 1.258017 1.541881 -0.063792 0.059 Uiso 1 1 calc R U . . .
C68 C 1.1547(3) 1.4734(3) -0.1002(2) 0.0438(9) Uani 1 1 d . . . . .
H68 H 1.173148 1.493882 -0.149310 0.053 Uiso 1 1 calc R U . . .
C69 C 1.0785(3) 1.4147(3) -0.0786(2) 0.0385(8) Uani 1 1 d . . . . .
H69 H 1.043854 1.394776 -0.112708 0.046 Uiso 1 1 calc R U . . .
C70 C 1.0521(3) 1.3844(2) -0.0044(2) 0.0364(8) Uani 1 1 d . . . . .
C71 C 1.1020(3) 1.4157(2) 0.0466(2) 0.0380(8) Uani 1 1 d . . . . .
C72 C 1.0075(3) 1.1356(3) 0.22861(19) 0.0364(8) Uani 1 1 d . . . . .
H72A H 0.986046 1.082174 0.215815 0.044 Uiso 1 1 calc R U . . .
H72B H 1.061112 1.161459 0.193344 0.044 Uiso 1 1 calc R U . . .
C73 C 1.0506(3) 1.1092(3) 0.3008(2) 0.0401(9) Uani 1 1 d . . . . .
C74 C 1.0182(3) 1.0335(3) 0.3499(2) 0.0424(9) Uani 1 1 d . . . . .
H74 H 0.970210 0.998483 0.336669 0.051 Uiso 1 1 calc R U . . .
C75 C 1.0548(3) 1.0081(3) 0.4179(2) 0.0485(10) Uani 1 1 d . . . . .
H75 H 1.031923 0.956527 0.450360 0.058 Uiso 1 1 calc R U . . .
C76 C 1.1245(3) 1.0590(3) 0.4370(2) 0.0515(11) Uani 1 1 d . . . . .
H76 H 1.147907 1.043082 0.483630 0.062 Uiso 1 1 calc R U . . .
C77 C 1.1606(3) 1.1325(3) 0.3898(2) 0.0510(11) Uani 1 1 d . . . . .
H77 H 1.209626 1.166255 0.403468 0.061 Uiso 1 1 calc R U . . .
C78 C 1.1242(3) 1.1573(3) 0.3207(2) 0.0481(10) Uani 1 1 d . . . . .
H78 H 1.150108 1.207180 0.287637 0.058 Uiso 1 1 calc R U . . .
C79 C 0.3362(4) 0.3245(4) 0.2503(3) 0.0658(13) Uani 1 1 d . . . . .
C80 C 0.3482(5) 0.3759(4) 0.1778(3) 0.0817(17) Uani 1 1 d . . . . .
H80A H 0.312247 0.432201 0.173569 0.098 Uiso 1 1 calc R U . . .
H80B H 0.321209 0.344209 0.145683 0.098 Uiso 1 1 calc R U . . .
H80C H 0.419281 0.386126 0.165031 0.098 Uiso 1 1 calc R U . . .
Cl4 Cl 0.14688(12) 0.57855(8) 0.22301(6) 0.0684(4) Uani 1 1 d D U . . .
O13 O 0.1559(13) 0.4856(6) 0.2453(7) 0.075(4) Uani 0.558(10) 1 d D U P A 1
O14 O 0.1533(19) 0.6052(12) 0.1457(4) 0.055(3) Uani 0.558(10) 1 d D U P A 1
O15 O 0.0365(6) 0.5999(7) 0.2370(4) 0.104(4) Uani 0.558(10) 1 d D U P A 1
O16 O 0.2044(11) 0.6294(6) 0.2504(5) 0.103(3) Uani 0.558(10) 1 d D U P A 1
O15A O 0.1068(12) 0.6455(7) 0.2560(6) 0.101(4) Uani 0.442(10) 1 d D U P A 2
O16A O 0.2607(8) 0.5946(8) 0.2355(5) 0.081(3) Uani 0.442(10) 1 d D U P A 2
O14A O 0.144(2) 0.5851(15) 0.1488(6) 0.052(4) Uani 0.442(10) 1 d D U P A 2
O13A O 0.1390(12) 0.4922(7) 0.2642(8) 0.057(3) Uani 0.442(10) 1 d D U P A 2
Cl3 Cl 0.3605(3) 0.5969(3) 0.7318(3) 0.0441(7) Uani 0.749(6) 1 d D U P B 1
O9 O 0.3754(5) 0.5063(3) 0.7562(3) 0.0793(18) Uani 0.749(6) 1 d D U P B 1
O10 O 0.3489(8) 0.6191(4) 0.6557(3) 0.0678(19) Uani 0.749(6) 1 d D U P B 1
O11 O 0.2796(5) 0.6309(4) 0.7694(4) 0.076(2) Uani 0.749(6) 1 d D U P B 1
O12 O 0.4489(4) 0.6421(5) 0.7428(3) 0.0890(18) Uani 0.749(6) 1 d D U P B 1
O9A O 0.2796(11) 0.5196(9) 0.7311(7) 0.071(4) Uani 0.251(6) 1 d D U P B 2
O11A O 0.349(2) 0.6473(12) 0.6628(9) 0.064(5) Uani 0.251(6) 1 d D U P B 2
Cl3A Cl 0.3479(10) 0.5859(9) 0.7299(8) 0.056(3) Uani 0.251(6) 1 d D U P B 2
O10A O 0.4452(10) 0.5497(12) 0.7428(8) 0.078(4) Uani 0.251(6) 1 d D U P B 2
O12A O 0.3200(14) 0.6273(14) 0.7865(10) 0.071(4) Uani 0.251(6) 1 d D U P B 2
N12 N -0.1135(12) 0.5992(12) 0.3682(10) 0.097(4) Uani 0.527(9) 1 d D U P C -1
C1A C -0.0569(10) 0.5675(8) 0.4110(7) 0.083(3) Uani 0.527(9) 1 d D U P C -1
C1B C 0.0034(11) 0.5281(8) 0.4666(6) 0.092(4) Uani 0.527(9) 1 d D U P C -1
H1BA H 0.068886 0.512692 0.447085 0.138 Uiso 0.527(9) 1 calc R U P C -1
H1BB H -0.028185 0.474984 0.495055 0.138 Uiso 0.527(9) 1 calc R U P C -1
H1BC H 0.011626 0.568910 0.496761 0.138 Uiso 0.527(9) 1 calc R U P C -1
N12A N -0.1411(11) 0.5427(8) 0.2733(7) 0.114(5) Uani 0.473(9) 1 d D U P C -2
C81 C -0.1152(10) 0.5678(8) 0.3200(8) 0.074(3) Uani 0.473(9) 1 d D U P C -2
C1C C -0.080(2) 0.6100(16) 0.3699(12) 0.094(5) Uani 0.473(9) 1 d D U P C -2
H1CA H -0.042910 0.661675 0.344853 0.141 Uiso 0.473(9) 1 calc R U P C -2
H1CB H -0.036207 0.569643 0.401608 0.141 Uiso 0.473(9) 1 calc R U P C -2
H1CC H -0.136970 0.628061 0.397855 0.141 Uiso 0.473(9) 1 calc R U P C -2
N13 N 0.4083(8) 0.9256(8) -0.0053(7) 0.097(4) Uani 0.5 1 d D U P D -1
C1D C 0.4678(17) 0.9728(16) -0.0024(17) 0.121(8) Uani 0.5 1 d D U P D -1
C1E C 0.5399(9) 1.0376(10) 0.0016(5) 0.046(3) Uani 0.5 1 d D U P D -1
H1EA H 0.594377 1.037593 -0.034524 0.070 Uiso 0.5 1 calc R U P D -1
H1EB H 0.566793 1.023241 0.048809 0.070 Uiso 0.5 1 calc R U P D -1
H1EC H 0.507036 1.095581 -0.006942 0.070 Uiso 0.5 1 calc R U P D -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 2.025(3) . ?
Cu1 N2 2.073(3) . ?
Cu1 N3 2.139(3) . ?
Cu1 N4 2.032(3) . ?
Cu1 N5 1.992(3) . ?
Cu2 N6 2.031(3) . ?
Cu2 N7 2.083(3) . ?
Cu2 N8 2.052(3) . ?
Cu2 N9 2.174(3) . ?
Cu2 N10 1.991(3) . ?
Cl1 O1 1.432(3) . ?
Cl1 O2 1.442(3) . ?
Cl1 O3 1.440(3) . ?
Cl1 O4 1.435(3) . ?
Cl2 O5 1.436(3) . ?
Cl2 O6 1.430(4) . ?
Cl2 O7 1.414(4) . ?
Cl2 O8 1.429(4) . ?
N1 C1 1.508(5) . ?
N1 C3 1.495(5) . ?
N1 C13 1.494(5) . ?
N2 C2 1.485(4) . ?
N2 C23 1.491(5) . ?
N2 C33 1.519(5) . ?
N3 C4 1.321(4) . ?
N3 C5 1.386(5) . ?
N4 C14 1.331(5) . ?
N4 C15 1.390(5) . ?
N5 C24 1.330(5) . ?
N5 C25 1.391(5) . ?
N6 C40 1.500(5) . ?
N6 C42 1.498(5) . ?
N6 C52 1.499(5) . ?
N7 C41 1.502(5) . ?
N7 C62 1.486(5) . ?
N7 C72 1.519(5) . ?
N8 C43 1.318(5) . ?
N8 C44 1.393(5) . ?
N9 C53 1.317(5) . ?
N9 C54 1.390(5) . ?
N10 C63 1.317(5) . ?
N10 C64 1.383(5) . ?
N11 C79 1.160(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.538(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C5 1.515(5) . ?
C4 H4 0.9500 . ?
C4 C11 1.420(5) . ?
C5 C6 1.368(5) . ?
C6 H6 0.9500 . ?
C6 C12 1.420(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.367(6) . ?
C7 C12 1.440(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.422(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.422(5) . ?
C11 C12 1.424(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C15 1.513(5) . ?
C14 H14 0.9500 . ?
C14 C21 1.408(5) . ?
C15 C16 1.372(5) . ?
C16 H16 0.9500 . ?
C16 C22 1.424(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.353(6) . ?
C17 C22 1.428(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.423(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.373(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.434(5) . ?
C21 C22 1.426(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C25 1.516(5) . ?
C24 H24 0.9500 . ?
C24 C31 1.406(5) . ?
C25 C26 1.350(5) . ?
C26 H26 0.9500 . ?
C26 C32 1.432(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.373(7) . ?
C27 C32 1.411(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.404(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.366(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.438(5) . ?
C31 C32 1.419(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.527(5) . ?
C34 C35 1.399(6) . ?
C34 C39 1.394(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.401(6) . ?
C36 H36 0.9500 . ?
C36 C37 1.370(7) . ?
C37 H37 0.9500 . ?
C37 C38 1.367(7) . ?
C38 H38 0.9500 . ?
C38 C39 1.400(6) . ?
C39 H39 0.9500 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.525(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C44 1.489(5) . ?
C43 H43 0.9500 . ?
C43 C50 1.423(5) . ?
C44 C45 1.375(5) . ?
C45 H45 0.9500 . ?
C45 C51 1.413(6) . ?
C46 H46 0.9500 . ?
C46 C47 1.366(7) . ?
C46 C51 1.431(6) . ?
C47 H47 0.9500 . ?
C47 C48 1.407(7) . ?
C48 H48 0.9500 . ?
C48 C49 1.368(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.424(6) . ?
C50 C51 1.421(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C54 1.509(6) . ?
C53 H53 0.9500 . ?
C53 C60 1.430(5) . ?
C54 C55 1.367(5) . ?
C55 H55 0.9500 . ?
C55 C61 1.417(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(7) . ?
C56 C61 1.425(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.427(7) . ?
C58 H58 0.9500 . ?
C58 C59 1.374(6) . ?
C59 H59 0.9500 . ?
C59 C60 1.423(6) . ?
C60 C61 1.419(6) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C62 C64 1.515(5) . ?
C63 H63 0.9500 . ?
C63 C70 1.415(5) . ?
C64 C65 1.368(5) . ?
C65 H65 0.9500 . ?
C65 C71 1.429(6) . ?
C66 H66 0.9500 . ?
C66 C67 1.369(6) . ?
C66 C71 1.413(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.413(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.382(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.432(5) . ?
C70 C71 1.419(5) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C72 C73 1.508(5) . ?
C73 C74 1.402(6) . ?
C73 C78 1.395(6) . ?
C74 H74 0.9500 . ?
C74 C75 1.399(6) . ?
C75 H75 0.9500 . ?
C75 C76 1.379(7) . ?
C76 H76 0.9500 . ?
C76 C77 1.376(7) . ?
C77 H77 0.9500 . ?
C77 C78 1.419(6) . ?
C78 H78 0.9500 . ?
C79 C80 1.449(8) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
Cl4 O13 1.425(9) . ?
Cl4 O14 1.456(8) . ?
Cl4 O15 1.528(7) . ?
Cl4 O16 1.351(8) . ?
Cl4 O15A 1.429(9) . ?
Cl4 O16A 1.601(9) . ?
Cl4 O14A 1.421(11) . ?
Cl4 O13A 1.407(9) . ?
Cl3 O9 1.401(6) . ?
Cl3 O10 1.451(6) . ?
Cl3 O11 1.427(6) . ?
Cl3 O12 1.461(6) . ?
O9A Cl3A 1.412(12) . ?
O11A Cl3A 1.425(13) . ?
Cl3A O10A 1.416(12) . ?
Cl3A O12A 1.429(13) . ?
N12 C1A 1.170(8) . ?
C1A C1B 1.399(8) . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?
N12A C81 1.149(13) . ?
C81 C1C 1.412(17) . ?
C1C H1CA 0.9800 . ?
C1C H1CB 0.9800 . ?
C1C H1CC 0.9800 . ?
N13 C1D 1.125(8) . ?
C1D C1E 1.452(8) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 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 N2 86.19(12) . . ?
N1 Cu1 N3 83.65(12) . . ?
N1 Cu1 N4 82.75(12) . . ?
N2 Cu1 N3 105.00(12) . . ?
N4 Cu1 N2 141.73(12) . . ?
N4 Cu1 N3 109.98(12) . . ?
N5 Cu1 N1 168.03(12) . . ?
N5 Cu1 N2 82.71(12) . . ?
N5 Cu1 N3 103.50(12) . . ?
N5 Cu1 N4 103.34(13) . . ?
N6 Cu2 N7 86.05(12) . . ?
N6 Cu2 N8 82.22(13) . . ?
N6 Cu2 N9 83.45(12) . . ?
N7 Cu2 N9 101.74(11) . . ?
N8 Cu2 N7 144.93(12) . . ?
N8 Cu2 N9 109.53(12) . . ?
N10 Cu2 N6 168.06(12) . . ?
N10 Cu2 N7 82.92(12) . . ?
N10 Cu2 N8 104.36(12) . . ?
N10 Cu2 N9 103.25(12) . . ?
O1 Cl1 O2 108.80(19) . . ?
O1 Cl1 O3 109.54(19) . . ?
O1 Cl1 O4 109.6(2) . . ?
O3 Cl1 O2 110.2(2) . . ?
O4 Cl1 O2 110.0(2) . . ?
O4 Cl1 O3 108.7(2) . . ?
O6 Cl2 O5 109.8(2) . . ?
O7 Cl2 O5 109.4(2) . . ?
O7 Cl2 O6 109.1(3) . . ?
O7 Cl2 O8 112.0(3) . . ?
O8 Cl2 O5 108.2(2) . . ?
O8 Cl2 O6 108.4(3) . . ?
C1 N1 Cu1 108.2(2) . . ?
C3 N1 Cu1 107.4(2) . . ?
C3 N1 C1 112.0(3) . . ?
C13 N1 Cu1 106.9(2) . . ?
C13 N1 C1 111.6(3) . . ?
C13 N1 C3 110.5(3) . . ?
C2 N2 Cu1 105.2(2) . . ?
C2 N2 C23 113.8(3) . . ?
C2 N2 C33 113.4(3) . . ?
C23 N2 Cu1 102.5(2) . . ?
C23 N2 C33 111.1(3) . . ?
C33 N2 Cu1 109.9(2) . . ?
C4 N3 Cu1 130.8(3) . . ?
C4 N3 C5 118.4(3) . . ?
C5 N3 Cu1 110.0(2) . . ?
C14 N4 Cu1 129.0(2) . . ?
C14 N4 C15 118.7(3) . . ?
C15 N4 Cu1 112.3(2) . . ?
C24 N5 Cu1 128.1(3) . . ?
C24 N5 C25 119.0(3) . . ?
C25 N5 Cu1 112.3(2) . . ?
C40 N6 Cu2 108.2(2) . . ?
C42 N6 Cu2 106.4(2) . . ?
C42 N6 C40 111.9(3) . . ?
C42 N6 C52 111.1(3) . . ?
C52 N6 Cu2 107.0(2) . . ?
C52 N6 C40 111.9(3) . . ?
C41 N7 Cu2 103.2(2) . . ?
C41 N7 C72 113.3(3) . . ?
C62 N7 Cu2 103.1(2) . . ?
C62 N7 C41 113.4(3) . . ?
C62 N7 C72 111.6(3) . . ?
C72 N7 Cu2 111.5(2) . . ?
C43 N8 Cu2 129.1(3) . . ?
C43 N8 C44 119.0(3) . . ?
C44 N8 Cu2 111.8(2) . . ?
C53 N9 Cu2 128.3(2) . . ?
C53 N9 C54 119.0(3) . . ?
C54 N9 Cu2 107.6(2) . . ?
C63 N10 Cu2 127.9(2) . . ?
C63 N10 C64 119.1(3) . . ?
C64 N10 Cu2 112.9(2) . . ?
N1 C1 H1A 109.9 . . ?
N1 C1 H1B 109.9 . . ?
N1 C1 C2 108.9(3) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
N2 C2 C1 108.4(3) . . ?
N2 C2 H2A 110.0 . . ?
N2 C2 H2B 110.0 . . ?
C1 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
N1 C3 C5 112.1(3) . . ?
H3A C3 H3B 107.9 . . ?
C5 C3 H3A 109.2 . . ?
C5 C3 H3B 109.2 . . ?
N3 C4 H4 118.1 . . ?
N3 C4 C11 123.8(3) . . ?
C11 C4 H4 118.1 . . ?
N3 C5 C3 114.6(3) . . ?
C6 C5 N3 122.5(3) . . ?
C6 C5 C3 122.8(3) . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C12 119.5(3) . . ?
C12 C6 H6 120.3 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C12 120.6(4) . . ?
C12 C7 H7 119.7 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.5(4) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 119.7 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C4 C11 C10 122.5(4) . . ?
C4 C11 C12 117.3(3) . . ?
C10 C11 C12 120.2(4) . . ?
C6 C12 C7 123.4(4) . . ?
C6 C12 C11 118.4(3) . . ?
C11 C12 C7 118.1(3) . . ?
N1 C13 H13A 109.8 . . ?
N1 C13 H13B 109.8 . . ?
N1 C13 C15 109.3(3) . . ?
H13A C13 H13B 108.3 . . ?
C15 C13 H13A 109.8 . . ?
C15 C13 H13B 109.8 . . ?
N4 C14 H14 118.2 . . ?
N4 C14 C21 123.7(3) . . ?
C21 C14 H14 118.2 . . ?
N4 C15 C13 114.8(3) . . ?
C16 C15 N4 121.6(4) . . ?
C16 C15 C13 123.6(3) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C22 120.5(3) . . ?
C22 C16 H16 119.7 . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C22 119.9(4) . . ?
C22 C17 H17 120.1 . . ?
C17 C18 H18 119.3 . . ?
C17 C18 C19 121.3(4) . . ?
C19 C18 H18 119.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C19 C20 H20 120.4 . . ?
C19 C20 C21 119.1(4) . . ?
C21 C20 H20 120.4 . . ?
C14 C21 C20 122.3(4) . . ?
C14 C21 C22 118.2(3) . . ?
C22 C21 C20 119.5(3) . . ?
C16 C22 C17 123.3(4) . . ?
C16 C22 C21 117.4(3) . . ?
C21 C22 C17 119.3(4) . . ?
N2 C23 H23A 110.1 . . ?
N2 C23 H23B 110.1 . . ?
N2 C23 C25 107.9(3) . . ?
H23A C23 H23B 108.4 . . ?
C25 C23 H23A 110.1 . . ?
C25 C23 H23B 110.1 . . ?
N5 C24 H24 118.3 . . ?
N5 C24 C31 123.4(4) . . ?
C31 C24 H24 118.3 . . ?
N5 C25 C23 113.9(3) . . ?
C26 C25 N5 121.2(3) . . ?
C26 C25 C23 124.8(3) . . ?
C25 C26 H26 119.4 . . ?
C25 C26 C32 121.1(4) . . ?
C32 C26 H26 119.4 . . ?
C28 C27 H27 119.7 . . ?
C28 C27 C32 120.7(4) . . ?
C32 C27 H27 119.7 . . ?
C27 C28 H28 119.6 . . ?
C27 C28 C29 120.7(4) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.2(4) . . ?
C30 C29 H29 119.4 . . ?
C29 C30 H30 120.6 . . ?
C29 C30 C31 118.9(4) . . ?
C31 C30 H30 120.6 . . ?
C24 C31 C30 121.7(4) . . ?
C24 C31 C32 118.2(3) . . ?
C32 C31 C30 120.1(4) . . ?
C27 C32 C26 124.4(4) . . ?
C27 C32 C31 118.4(4) . . ?
C31 C32 C26 117.1(3) . . ?
N2 C33 H33A 108.3 . . ?
N2 C33 H33B 108.3 . . ?
N2 C33 C34 116.0(3) . . ?
H33A C33 H33B 107.4 . . ?
C34 C33 H33A 108.3 . . ?
C34 C33 H33B 108.3 . . ?
C35 C34 C33 121.0(4) . . ?
C39 C34 C33 119.8(3) . . ?
C39 C34 C35 119.1(4) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.4(4) . . ?
C38 C37 H37 119.8 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.7(4) . . ?
C39 C38 H38 119.6 . . ?
C34 C39 C38 119.6(4) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
N6 C40 H40A 109.9 . . ?
N6 C40 H40B 109.9 . . ?
N6 C40 C41 109.0(3) . . ?
H40A C40 H40B 108.3 . . ?
C41 C40 H40A 109.9 . . ?
C41 C40 H40B 109.9 . . ?
N7 C41 C40 108.0(3) . . ?
N7 C41 H41A 110.1 . . ?
N7 C41 H41B 110.1 . . ?
C40 C41 H41A 110.1 . . ?
C40 C41 H41B 110.1 . . ?
H41A C41 H41B 108.4 . . ?
N6 C42 H42A 109.8 . . ?
N6 C42 H42B 109.8 . . ?
H42A C42 H42B 108.2 . . ?
C44 C42 N6 109.6(3) . . ?
C44 C42 H42A 109.8 . . ?
C44 C42 H42B 109.8 . . ?
N8 C43 H43 118.3 . . ?
N8 C43 C50 123.5(4) . . ?
C50 C43 H43 118.3 . . ?
N8 C44 C42 115.0(3) . . ?
C45 C44 N8 121.2(4) . . ?
C45 C44 C42 123.7(3) . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C51 120.6(4) . . ?
C51 C45 H45 119.7 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C51 119.9(4) . . ?
C51 C46 H46 120.0 . . ?
C46 C47 H47 119.4 . . ?
C46 C47 C48 121.3(4) . . ?
C48 C47 H47 119.4 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(4) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.3 . . ?
C48 C49 C50 119.4(4) . . ?
C50 C49 H49 120.3 . . ?
C43 C50 C49 122.1(4) . . ?
C51 C50 C43 117.8(4) . . ?
C51 C50 C49 120.1(3) . . ?
C45 C51 C46 123.6(4) . . ?
C45 C51 C50 117.9(4) . . ?
C50 C51 C46 118.4(4) . . ?
N6 C52 H52A 109.7 . . ?
N6 C52 H52B 109.7 . . ?
N6 C52 C54 109.9(3) . . ?
H52A C52 H52B 108.2 . . ?
C54 C52 H52A 109.7 . . ?
C54 C52 H52B 109.7 . . ?
N9 C53 H53 118.3 . . ?
N9 C53 C60 123.3(4) . . ?
C60 C53 H53 118.3 . . ?
N9 C54 C52 114.4(3) . . ?
C55 C54 N9 121.8(4) . . ?
C55 C54 C52 123.8(4) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C61 120.2(4) . . ?
C61 C55 H55 119.9 . . ?
C57 C56 H56 120.1 . . ?
C57 C56 C61 119.7(4) . . ?
C61 C56 H56 120.1 . . ?
C56 C57 H57 119.2 . . ?
C56 C57 C58 121.7(4) . . ?
C58 C57 H57 119.2 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.7(4) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(4) . . ?
C60 C59 H59 120.3 . . ?
C59 C60 C53 121.5(4) . . ?
C61 C60 C53 117.5(4) . . ?
C61 C60 C59 121.1(4) . . ?
C55 C61 C56 123.5(4) . . ?
C55 C61 C60 118.2(4) . . ?
C60 C61 C56 118.4(4) . . ?
N7 C62 H62A 109.8 . . ?
N7 C62 H62B 109.8 . . ?
N7 C62 C64 109.5(3) . . ?
H62A C62 H62B 108.2 . . ?
C64 C62 H62A 109.8 . . ?
C64 C62 H62B 109.8 . . ?
N10 C63 H63 118.3 . . ?
N10 C63 C70 123.4(3) . . ?
C70 C63 H63 118.3 . . ?
N10 C64 C62 114.2(3) . . ?
C65 C64 N10 121.8(3) . . ?
C65 C64 C62 123.9(3) . . ?
C64 C65 H65 119.9 . . ?
C64 C65 C71 120.1(3) . . ?
C71 C65 H65 119.9 . . ?
C67 C66 H66 119.9 . . ?
C67 C66 C71 120.1(4) . . ?
C71 C66 H66 119.9 . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.1(4) . . ?
C68 C67 H67 118.9 . . ?
C67 C68 H68 120.3 . . ?
C69 C68 C67 119.3(4) . . ?
C69 C68 H68 120.3 . . ?
C68 C69 H69 120.3 . . ?
C68 C69 C70 119.4(4) . . ?
C70 C69 H69 120.3 . . ?
C63 C70 C69 121.3(3) . . ?
C63 C70 C71 118.3(3) . . ?
C71 C70 C69 120.5(3) . . ?
C66 C71 C65 124.2(4) . . ?
C66 C71 C70 118.5(4) . . ?
C70 C71 C65 117.3(3) . . ?
N7 C72 H72A 108.4 . . ?
N7 C72 H72B 108.4 . . ?
H72A C72 H72B 107.5 . . ?
C73 C72 N7 115.5(3) . . ?
C73 C72 H72A 108.4 . . ?
C73 C72 H72B 108.4 . . ?
C74 C73 C72 120.2(3) . . ?
C78 C73 C72 122.1(4) . . ?
C78 C73 C74 117.7(4) . . ?
C73 C74 H74 119.1 . . ?
C75 C74 C73 121.8(4) . . ?
C75 C74 H74 119.1 . . ?
C74 C75 H75 120.5 . . ?
C76 C75 C74 119.1(4) . . ?
C76 C75 H75 120.5 . . ?
C75 C76 H76 119.4 . . ?
C77 C76 C75 121.2(4) . . ?
C77 C76 H76 119.4 . . ?
C76 C77 H77 120.3 . . ?
C76 C77 C78 119.4(4) . . ?
C78 C77 H77 120.3 . . ?
C73 C78 C77 120.7(4) . . ?
C73 C78 H78 119.7 . . ?
C77 C78 H78 119.7 . . ?
N11 C79 C80 179.0(7) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
O13 Cl4 O14 109.7(9) . . ?
O13 Cl4 O15 105.0(8) . . ?
O14 Cl4 O15 99.5(10) . . ?
O16 Cl4 O13 120.1(9) . . ?
O16 Cl4 O14 110.4(8) . . ?
O16 Cl4 O15 110.2(7) . . ?
O15A Cl4 O16A 94.7(8) . . ?
O14A Cl4 O15A 122.7(13) . . ?
O14A Cl4 O16A 105.1(13) . . ?
O13A Cl4 O15A 115.8(8) . . ?
O13A Cl4 O16A 98.9(8) . . ?
O13A Cl4 O14A 113.3(11) . . ?
O9 Cl3 O10 110.2(5) . . ?
O9 Cl3 O11 113.0(5) . . ?
O9 Cl3 O12 109.7(5) . . ?
O10 Cl3 O12 106.0(5) . . ?
O11 Cl3 O10 111.9(5) . . ?
O11 Cl3 O12 105.7(5) . . ?
O9A Cl3A O11A 109.9(13) . . ?
O9A Cl3A O10A 110.8(13) . . ?
O9A Cl3A O12A 108.9(13) . . ?
O11A Cl3A O12A 111.3(14) . . ?
O10A Cl3A O11A 109.6(14) . . ?
O10A Cl3A O12A 106.3(13) . . ?
N12 C1A C1B 174.8(17) . . ?
C1A C1B H1BA 109.5 . . ?
C1A C1B H1BB 109.5 . . ?
C1A C1B H1BC 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 109.5 . . ?
N12A C81 C1C 171.5(17) . . ?
C81 C1C H1CA 109.5 . . ?
C81 C1C H1CB 109.5 . . ?
C81 C1C H1CC 109.5 . . ?
H1CA C1C H1CB 109.5 . . ?
H1CA C1C H1CC 109.5 . . ?
H1CB C1C H1CC 109.5 . . ?
N13 C1D C1E 177(2) . . ?
C1D C1E H1EA 109.5 . . ?
C1D C1E H1EB 109.5 . . ?
C1D C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 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
Cu1 N1 C1 C2 33.8(3) . . . . ?
Cu1 N1 C3 C5 37.6(3) . . . . ?
Cu1 N1 C13 C15 39.8(3) . . . . ?
Cu1 N2 C2 C1 44.3(3) . . . . ?
Cu1 N2 C23 C25 -47.3(3) . . . . ?
Cu1 N2 C33 C34 176.2(3) . . . . ?
Cu1 N3 C4 C11 168.9(3) . . . . ?
Cu1 N3 C5 C3 15.0(3) . . . . ?
Cu1 N3 C5 C6 -168.5(3) . . . . ?
Cu1 N4 C14 C21 -179.6(3) . . . . ?
Cu1 N4 C15 C13 3.9(4) . . . . ?
Cu1 N4 C15 C16 -179.0(3) . . . . ?
Cu1 N5 C24 C31 -169.9(3) . . . . ?
Cu1 N5 C25 C23 -6.8(4) . . . . ?
Cu1 N5 C25 C26 170.3(3) . . . . ?
Cu2 N6 C40 C41 32.4(3) . . . . ?
Cu2 N6 C42 C44 41.5(3) . . . . ?
Cu2 N6 C52 C54 42.1(3) . . . . ?
Cu2 N7 C41 C40 48.0(3) . . . . ?
Cu2 N7 C62 C64 -43.6(3) . . . . ?
Cu2 N7 C72 C73 -165.5(3) . . . . ?
Cu2 N8 C43 C50 177.4(3) . . . . ?
Cu2 N8 C44 C42 5.5(4) . . . . ?
Cu2 N8 C44 C45 -177.7(3) . . . . ?
Cu2 N9 C53 C60 151.0(3) . . . . ?
Cu2 N9 C54 C52 24.8(3) . . . . ?
Cu2 N9 C54 C55 -154.4(3) . . . . ?
Cu2 N10 C63 C70 -177.1(3) . . . . ?
Cu2 N10 C64 C62 -5.2(4) . . . . ?
Cu2 N10 C64 C65 176.7(3) . . . . ?
N1 C1 C2 N2 -53.2(4) . . . . ?
N1 C3 C5 N3 -35.8(4) . . . . ?
N1 C3 C5 C6 147.7(3) . . . . ?
N1 C13 C15 N4 -29.5(4) . . . . ?
N1 C13 C15 C16 153.4(4) . . . . ?
N2 C23 C25 N5 37.9(4) . . . . ?
N2 C23 C25 C26 -139.1(4) . . . . ?
N2 C33 C34 C35 89.8(4) . . . . ?
N2 C33 C34 C39 -92.8(4) . . . . ?
N3 C4 C11 C10 179.3(3) . . . . ?
N3 C4 C11 C12 -1.9(5) . . . . ?
N3 C5 C6 C12 -3.2(5) . . . . ?
N4 C14 C21 C20 176.4(3) . . . . ?
N4 C14 C21 C22 -2.1(6) . . . . ?
N4 C15 C16 C22 -1.2(6) . . . . ?
N5 C24 C31 C30 179.0(4) . . . . ?
N5 C24 C31 C32 0.5(6) . . . . ?
N5 C25 C26 C32 1.6(6) . . . . ?
N6 C40 C41 N7 -55.3(4) . . . . ?
N6 C42 C44 N8 -31.7(4) . . . . ?
N6 C42 C44 C45 151.6(4) . . . . ?
N6 C52 C54 N9 -46.1(4) . . . . ?
N6 C52 C54 C55 133.1(4) . . . . ?
N7 C62 C64 N10 34.4(4) . . . . ?
N7 C62 C64 C65 -147.5(4) . . . . ?
N7 C72 C73 C74 94.1(4) . . . . ?
N7 C72 C73 C78 -87.0(5) . . . . ?
N8 C43 C50 C49 179.4(4) . . . . ?
N8 C43 C50 C51 -0.9(6) . . . . ?
N8 C44 C45 C51 0.2(6) . . . . ?
N9 C53 C60 C59 179.9(3) . . . . ?
N9 C53 C60 C61 -1.6(5) . . . . ?
N9 C54 C55 C61 -2.3(5) . . . . ?
N10 C63 C70 C69 -177.9(3) . . . . ?
N10 C63 C70 C71 1.5(5) . . . . ?
N10 C64 C65 C71 0.6(6) . . . . ?
C1 N1 C3 C5 -81.1(4) . . . . ?
C1 N1 C13 C15 157.9(3) . . . . ?
C2 N2 C23 C25 -160.4(3) . . . . ?
C2 N2 C33 C34 -66.4(4) . . . . ?
C3 N1 C1 C2 151.9(3) . . . . ?
C3 N1 C13 C15 -76.7(4) . . . . ?
C3 C5 C6 C12 173.0(3) . . . . ?
C4 N3 C5 C3 -174.2(3) . . . . ?
C4 N3 C5 C6 2.4(5) . . . . ?
C4 C11 C12 C6 1.0(5) . . . . ?
C4 C11 C12 C7 -178.3(3) . . . . ?
C5 N3 C4 C11 0.3(5) . . . . ?
C5 C6 C12 C7 -179.3(3) . . . . ?
C5 C6 C12 C11 1.5(5) . . . . ?
C7 C8 C9 C10 1.9(6) . . . . ?
C8 C7 C12 C6 -179.6(4) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
C8 C9 C10 C11 -1.7(6) . . . . ?
C9 C10 C11 C4 179.3(3) . . . . ?
C9 C10 C11 C12 0.5(5) . . . . ?
C10 C11 C12 C6 179.8(3) . . . . ?
C10 C11 C12 C7 0.5(5) . . . . ?
C12 C7 C8 C9 -0.8(6) . . . . ?
C13 N1 C1 C2 -83.5(3) . . . . ?
C13 N1 C3 C5 153.8(3) . . . . ?
C13 C15 C16 C22 175.7(4) . . . . ?
C14 N4 C15 C13 -177.2(3) . . . . ?
C14 N4 C15 C16 0.0(5) . . . . ?
C14 C21 C22 C16 0.9(5) . . . . ?
C14 C21 C22 C17 178.6(4) . . . . ?
C15 N4 C14 C21 1.7(5) . . . . ?
C15 C16 C22 C17 -177.0(4) . . . . ?
C15 C16 C22 C21 0.7(6) . . . . ?
C17 C18 C19 C20 0.2(6) . . . . ?
C18 C17 C22 C16 175.4(4) . . . . ?
C18 C17 C22 C21 -2.1(6) . . . . ?
C18 C19 C20 C21 -2.3(6) . . . . ?
C19 C20 C21 C14 -176.3(4) . . . . ?
C19 C20 C21 C22 2.2(6) . . . . ?
C20 C21 C22 C16 -177.7(3) . . . . ?
C20 C21 C22 C17 0.0(6) . . . . ?
C22 C17 C18 C19 2.1(7) . . . . ?
C23 N2 C2 C1 155.7(3) . . . . ?
C23 N2 C33 C34 63.4(4) . . . . ?
C23 C25 C26 C32 178.4(3) . . . . ?
C24 N5 C25 C23 -178.5(3) . . . . ?
C24 N5 C25 C26 -1.4(5) . . . . ?
C24 C31 C32 C26 -0.3(5) . . . . ?
C24 C31 C32 C27 175.9(4) . . . . ?
C25 N5 C24 C31 0.4(5) . . . . ?
C25 C26 C32 C27 -176.7(4) . . . . ?
C25 C26 C32 C31 -0.7(6) . . . . ?
C27 C28 C29 C30 0.8(7) . . . . ?
C28 C27 C32 C26 178.3(4) . . . . ?
C28 C27 C32 C31 2.4(6) . . . . ?
C28 C29 C30 C31 -1.0(6) . . . . ?
C29 C30 C31 C24 -176.5(4) . . . . ?
C29 C30 C31 C32 2.0(6) . . . . ?
C30 C31 C32 C26 -178.8(3) . . . . ?
C30 C31 C32 C27 -2.7(6) . . . . ?
C32 C27 C28 C29 -1.5(7) . . . . ?
C33 N2 C2 C1 -75.9(4) . . . . ?
C33 N2 C23 C25 70.1(3) . . . . ?
C33 C34 C35 C36 178.7(4) . . . . ?
C33 C34 C39 C38 -178.4(4) . . . . ?
C34 C35 C36 C37 -0.3(6) . . . . ?
C35 C34 C39 C38 -0.9(6) . . . . ?
C35 C36 C37 C38 -1.2(7) . . . . ?
C36 C37 C38 C39 1.6(7) . . . . ?
C37 C38 C39 C34 -0.5(6) . . . . ?
C39 C34 C35 C36 1.3(6) . . . . ?
C40 N6 C42 C44 159.5(3) . . . . ?
C40 N6 C52 C54 -76.3(4) . . . . ?
C41 N7 C62 C64 -154.4(3) . . . . ?
C41 N7 C72 C73 -49.6(4) . . . . ?
C42 N6 C40 C41 -84.5(4) . . . . ?
C42 N6 C52 C54 157.8(3) . . . . ?
C42 C44 C45 C51 176.8(4) . . . . ?
C43 N8 C44 C42 -177.6(3) . . . . ?
C43 N8 C44 C45 -0.8(5) . . . . ?
C43 C50 C51 C45 0.3(6) . . . . ?
C43 C50 C51 C46 179.7(4) . . . . ?
C44 N8 C43 C50 1.1(5) . . . . ?
C44 C45 C51 C46 -179.3(4) . . . . ?
C44 C45 C51 C50 0.0(6) . . . . ?
C46 C47 C48 C49 1.3(8) . . . . ?
C47 C46 C51 C45 179.2(4) . . . . ?
C47 C46 C51 C50 -0.1(7) . . . . ?
C47 C48 C49 C50 -2.1(7) . . . . ?
C48 C49 C50 C43 -178.6(4) . . . . ?
C48 C49 C50 C51 1.7(6) . . . . ?
C49 C50 C51 C45 -180.0(4) . . . . ?
C49 C50 C51 C46 -0.6(6) . . . . ?
C51 C46 C47 C48 -0.2(8) . . . . ?
C52 N6 C40 C41 150.0(3) . . . . ?
C52 N6 C42 C44 -74.6(4) . . . . ?
C52 C54 C55 C61 178.5(3) . . . . ?
C53 N9 C54 C52 -178.3(3) . . . . ?
C53 N9 C54 C55 2.4(5) . . . . ?
C53 C60 C61 C55 1.7(5) . . . . ?
C53 C60 C61 C56 -177.3(3) . . . . ?
C54 N9 C53 C60 -0.4(5) . . . . ?
C54 C55 C61 C56 179.1(3) . . . . ?
C54 C55 C61 C60 0.2(5) . . . . ?
C56 C57 C58 C59 1.5(6) . . . . ?
C57 C56 C61 C55 -179.9(4) . . . . ?
C57 C56 C61 C60 -0.9(5) . . . . ?
C57 C58 C59 C60 -1.3(5) . . . . ?
C58 C59 C60 C53 178.4(3) . . . . ?
C58 C59 C60 C61 0.0(5) . . . . ?
C59 C60 C61 C55 -179.9(3) . . . . ?
C59 C60 C61 C56 1.1(5) . . . . ?
C61 C56 C57 C58 -0.4(6) . . . . ?
C62 N7 C41 C40 158.8(3) . . . . ?
C62 N7 C72 C73 79.8(4) . . . . ?
C62 C64 C65 C71 -177.4(3) . . . . ?
C63 N10 C64 C62 178.3(3) . . . . ?
C63 N10 C64 C65 0.2(5) . . . . ?
C63 C70 C71 C65 -0.6(5) . . . . ?
C63 C70 C71 C66 179.3(3) . . . . ?
C64 N10 C63 C70 -1.2(5) . . . . ?
C64 C65 C71 C66 179.7(4) . . . . ?
C64 C65 C71 C70 -0.3(5) . . . . ?
C66 C67 C68 C69 -1.3(6) . . . . ?
C67 C66 C71 C65 179.8(4) . . . . ?
C67 C66 C71 C70 -0.2(6) . . . . ?
C67 C68 C69 C70 -0.3(6) . . . . ?
C68 C69 C70 C63 -179.1(3) . . . . ?
C68 C69 C70 C71 1.6(5) . . . . ?
C69 C70 C71 C65 178.7(3) . . . . ?
C69 C70 C71 C66 -1.3(5) . . . . ?
C71 C66 C67 C68 1.5(6) . . . . ?
C72 N7 C41 C40 -72.7(4) . . . . ?
C72 N7 C62 C64 76.2(4) . . . . ?
C72 C73 C74 C75 -178.5(4) . . . . ?
C72 C73 C78 C77 177.8(4) . . . . ?
C73 C74 C75 C76 0.0(6) . . . . ?
C74 C73 C78 C77 -3.3(6) . . . . ?
C74 C75 C76 C77 -2.0(6) . . . . ?
C75 C76 C77 C78 1.3(6) . . . . ?
C76 C77 C78 C73 1.5(6) . . . . ?
C78 C73 C74 C75 2.6(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
