# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_RF1284_2PF6
_database_code_depnum_ccdc_archive 'CCDC 1885301'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Institut f?r Physikalische und Theoretische Chemie, Technische Universit?t Graz, A-8010 Graz
Austria
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(6-MeTPA)Cl]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C19 H20 Cl Cu N4, F6 P'
_chemical_formula_sum            'C19 H20 Cl Cu F6 N4 P'
_chemical_formula_weight         548.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.8757(5)
_cell_length_b                   13.1776(6)
_cell_length_c                   15.2002(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.138(2)
_cell_angle_gamma                90
_cell_volume                     2203.37(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9213
_cell_measurement_theta_min      2.41
_cell_measurement_theta_max      29.44

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_F_000             1108
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.250
_shelx_estimated_absorpt_T_min   0.771
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.753
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            77316
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.412
_diffrn_reflns_theta_max         30.104
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6437
_reflns_number_gt                5142
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0398P)²+2.6056P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6437
_refine_ls_number_parameters     290
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0921
_refine_ls_wR_factor_gt          0.0839
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.33587(2) 0.45196(2) 0.47932(2) 0.01310(7) Uani 1 1 d . . . . .
F1 F 0.08109(14) -0.05233(13) 0.44924(11) 0.0405(4) Uani 1 1 d . . . . .
P1 P 0.18464(5) -0.04795(4) 0.40618(4) 0.01999(11) Uani 1 1 d . . . . .
C1 C 0.28228(18) 0.35467(15) 0.30022(13) 0.0177(4) Uani 1 1 d . . . . .
H1A H 0.225888 0.310774 0.250032 0.021 Uiso 1 1 calc R U . . .
H1B H 0.365250 0.344624 0.300966 0.021 Uiso 1 1 calc R U . . .
N1 N 0.27946(14) 0.32602(12) 0.39376(11) 0.0150(3) Uani 1 1 d . . . . .
Cl1 Cl 0.42442(4) 0.58902(4) 0.56577(3) 0.01968(10) Uani 1 1 d . . . . .
C3 C 0.20125(19) 0.50296(18) 0.18765(14) 0.0221(4) Uani 1 1 d . . . . .
H3 H 0.189047 0.459904 0.134708 0.027 Uiso 1 1 calc R U . . .
N3 N 0.41814(14) 0.34856(13) 0.57955(11) 0.0170(3) Uani 1 1 d . . . . .
F3 F 0.28551(16) -0.04098(18) 0.36240(13) 0.0648(6) Uani 1 1 d . . . . .
N2 N 0.26395(14) 0.52352(12) 0.35540(11) 0.0148(3) Uani 1 1 d . . . . .
F2 F 0.12456(19) 0.05243(12) 0.34915(12) 0.0525(5) Uani 1 1 d . . . . .
C2 C 0.24556(17) 0.46413(15) 0.27891(13) 0.0160(4) Uani 1 1 d . . . . .
C4 C 0.1749(2) 0.60562(19) 0.17461(15) 0.0265(5) Uani 1 1 d . . . . .
H4 H 0.146626 0.634228 0.112691 0.032 Uiso 1 1 calc R U . . .
N4 N 0.15865(14) 0.41554(13) 0.50895(11) 0.0156(3) Uani 1 1 d . . . . .
F4 F 0.23822(19) -0.14929(14) 0.46118(14) 0.0621(5) Uani 1 1 d . . . . .
F5 F 0.09693(17) -0.11209(12) 0.31623(11) 0.0459(4) Uani 1 1 d . . . . .
C5 C 0.19044(19) 0.66619(17) 0.25308(15) 0.0236(4) Uani 1 1 d . . . . .
H5 H 0.170243 0.736249 0.245383 0.028 Uiso 1 1 calc R U . . .
C7 C 0.36362(18) 0.24110(15) 0.44007(14) 0.0190(4) Uani 1 1 d . . . . .
H7A H 0.429582 0.238544 0.415232 0.023 Uiso 1 1 calc R U . . .
H7B H 0.318735 0.176051 0.424266 0.023 Uiso 1 1 calc R U . . .
C6 C 0.23572(18) 0.62302(15) 0.34259(14) 0.0180(4) Uani 1 1 d . . . . .
H6 H 0.247243 0.664481 0.396426 0.022 Uiso 1 1 calc R U . . .
F6 F 0.26665(18) 0.01824(16) 0.49438(11) 0.0598(6) Uani 1 1 d . . . . .
C8 C 0.41797(17) 0.25402(16) 0.54635(15) 0.0187(4) Uani 1 1 d . . . . .
C9 C 0.4715(2) 0.17339(18) 0.60649(17) 0.0271(5) Uani 1 1 d . . . . .
H9 H 0.470883 0.107129 0.581683 0.033 Uiso 1 1 calc R U . . .
C10 C 0.5256(2) 0.1912(2) 0.70296(17) 0.0316(5) Uani 1 1 d . . . . .
H10 H 0.563981 0.137441 0.745271 0.038 Uiso 1 1 calc R U . . .
C11 C 0.52354(19) 0.2883(2) 0.73749(15) 0.0287(5) Uani 1 1 d . . . . .
H11 H 0.558669 0.301594 0.803757 0.034 Uiso 1 1 calc R U . . .
C12 C 0.46951(18) 0.36543(18) 0.67397(14) 0.0219(4) Uani 1 1 d . . . . .
H12 H 0.468491 0.432115 0.697399 0.026 Uiso 1 1 calc R U . . .
C13 C 0.15171(18) 0.30262(16) 0.38270(14) 0.0193(4) Uani 1 1 d . . . . .
H13A H 0.133956 0.230659 0.363873 0.023 Uiso 1 1 calc R U . . .
H13B H 0.095386 0.345115 0.331145 0.023 Uiso 1 1 calc R U . . .
C14 C 0.12909(17) 0.32131(15) 0.47263(14) 0.0176(4) Uani 1 1 d . . . . .
C15 C 0.07495(18) 0.24968(16) 0.51056(15) 0.0226(4) Uani 1 1 d . . . . .
H15 H 0.058152 0.183153 0.484827 0.027 Uiso 1 1 calc R U . . .
C16 C 0.04581(19) 0.27836(18) 0.58784(16) 0.0267(5) Uani 1 1 d . . . . .
H16 H 0.008385 0.231370 0.615716 0.032 Uiso 1 1 calc R U . . .
C17 C 0.07184(19) 0.37531(18) 0.62322(15) 0.0244(4) Uani 1 1 d . . . . .
H17 H 0.050212 0.396332 0.674550 0.029 Uiso 1 1 calc R U . . .
C18 C 0.13039(17) 0.44304(16) 0.58329(14) 0.0180(4) Uani 1 1 d . . . . .
C19 C 0.1619(2) 0.54862(17) 0.62087(15) 0.0230(4) Uani 1 1 d . . . . .
H19A H 0.153340 0.594933 0.568275 0.035 Uiso 1 1 calc R U . . .
H19B H 0.246024 0.550223 0.666859 0.035 Uiso 1 1 calc R U . . .
H19C H 0.107062 0.569836 0.652064 0.035 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N2 1.9885(16) . ?
Cu1 N3 2.0026(16) . ?
Cu1 N1 2.0585(16) . ?
Cu1 Cl1 2.2480(5) . ?
Cu1 N4 2.3616(16) . ?
F1 P1 1.5971(15) . ?
P1 F3 1.5770(17) . ?
P1 F4 1.5769(17) . ?
P1 F6 1.5882(16) . ?
P1 F2 1.5949(16) . ?
P1 F5 1.6110(15) . ?
C1 N1 1.484(2) . ?
C1 C2 1.506(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C7 1.489(2) . ?
N1 C13 1.494(2) . ?
C3 C2 1.383(3) . ?
C3 C4 1.386(3) . ?
C3 H3 0.9500 . ?
N3 C8 1.344(3) . ?
N3 C12 1.350(2) . ?
N2 C2 1.349(2) . ?
N2 C6 1.349(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9500 . ?
N4 C18 1.344(3) . ?
N4 C14 1.351(3) . ?
C5 C6 1.383(3) . ?
C5 H5 0.9500 . ?
C7 C8 1.506(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 H6 0.9500 . ?
C8 C9 1.389(3) . ?
C9 C10 1.381(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.509(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.384(3) . ?
C15 C16 1.396(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.375(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.402(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.497(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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
N2 Cu1 N3 162.86(7) . . ?
N2 Cu1 N1 82.10(6) . . ?
N3 Cu1 N1 83.19(7) . . ?
N2 Cu1 Cl1 96.43(5) . . ?
N3 Cu1 Cl1 96.62(5) . . ?
N1 Cu1 Cl1 170.48(5) . . ?
N2 Cu1 N4 100.46(6) . . ?
N3 Cu1 N4 86.04(6) . . ?
N1 Cu1 N4 81.69(6) . . ?
Cl1 Cu1 N4 107.82(4) . . ?
F3 P1 F4 93.10(12) . . ?
F3 P1 F6 90.14(11) . . ?
F4 P1 F6 91.20(11) . . ?
F3 P1 F2 88.72(11) . . ?
F4 P1 F2 177.46(12) . . ?
F6 P1 F2 90.56(11) . . ?
F3 P1 F1 178.54(11) . . ?
F4 P1 F1 88.35(10) . . ?
F6 P1 F1 89.76(9) . . ?
F2 P1 F1 89.83(10) . . ?
F3 P1 F5 91.34(10) . . ?
F4 P1 F5 90.47(11) . . ?
F6 P1 F5 177.70(12) . . ?
F2 P1 F5 87.72(10) . . ?
F1 P1 F5 88.71(9) . . ?
N1 C1 C2 109.91(15) . . ?
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 . . ?
C1 N1 C7 113.00(15) . . ?
C1 N1 C13 109.47(15) . . ?
C7 N1 C13 111.74(15) . . ?
C1 N1 Cu1 106.31(11) . . ?
C7 N1 Cu1 107.86(11) . . ?
C13 N1 Cu1 108.20(12) . . ?
C2 C3 C4 118.99(19) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C8 N3 C12 119.21(18) . . ?
C8 N3 Cu1 114.44(13) . . ?
C12 N3 Cu1 126.33(15) . . ?
C2 N2 C6 119.25(17) . . ?
C2 N2 Cu1 114.42(13) . . ?
C6 N2 Cu1 126.32(13) . . ?
N2 C2 C3 121.77(19) . . ?
N2 C2 C1 115.49(16) . . ?
C3 C2 C1 122.67(18) . . ?
C3 C4 C5 119.24(19) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C18 N4 C14 118.87(17) . . ?
C18 N4 Cu1 128.93(13) . . ?
C14 N4 Cu1 102.82(12) . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N1 C7 C8 111.22(16) . . ?
N1 C7 H7A 109.4 . . ?
C8 C7 H7A 109.4 . . ?
N1 C7 H7B 109.4 . . ?
C8 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N2 C6 C5 121.67(19) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
N3 C8 C9 121.8(2) . . ?
N3 C8 C7 116.54(17) . . ?
C9 C8 C7 121.6(2) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 119.4(2) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C10 118.9(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C11 121.8(2) . . ?
N3 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
N1 C13 C14 112.59(15) . . ?
N1 C13 H13A 109.1 . . ?
C14 C13 H13A 109.1 . . ?
N1 C13 H13B 109.1 . . ?
C14 C13 H13B 109.1 . . ?
H13A C13 H13B 107.8 . . ?
N4 C14 C15 123.13(19) . . ?
N4 C14 C13 114.38(17) . . ?
C15 C14 C13 122.35(18) . . ?
C14 C15 C16 117.9(2) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C17 C16 C15 119.35(19) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 119.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
N4 C18 C17 120.93(19) . . ?
N4 C18 C19 117.74(18) . . ?
C17 C18 C19 121.33(19) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C2 C1 N1 C7 -153.83(16) . . . . ?
C2 C1 N1 C13 80.95(19) . . . . ?
C2 C1 N1 Cu1 -35.71(17) . . . . ?
C6 N2 C2 C3 1.6(3) . . . . ?
Cu1 N2 C2 C3 -177.08(15) . . . . ?
C6 N2 C2 C1 178.70(17) . . . . ?
Cu1 N2 C2 C1 0.0(2) . . . . ?
C4 C3 C2 N2 -0.1(3) . . . . ?
C4 C3 C2 C1 -176.98(19) . . . . ?
N1 C1 C2 N2 24.9(2) . . . . ?
N1 C1 C2 C3 -158.05(18) . . . . ?
C2 C3 C4 C5 -1.8(3) . . . . ?
C3 C4 C5 C6 2.2(3) . . . . ?
C1 N1 C7 C8 144.92(16) . . . . ?
C13 N1 C7 C8 -91.09(19) . . . . ?
Cu1 N1 C7 C8 27.71(18) . . . . ?
C2 N2 C6 C5 -1.2(3) . . . . ?
Cu1 N2 C6 C5 177.31(15) . . . . ?
C4 C5 C6 N2 -0.7(3) . . . . ?
C12 N3 C8 C9 -1.3(3) . . . . ?
Cu1 N3 C8 C9 179.86(15) . . . . ?
C12 N3 C8 C7 -177.68(17) . . . . ?
Cu1 N3 C8 C7 3.5(2) . . . . ?
N1 C7 C8 N3 -21.6(2) . . . . ?
N1 C7 C8 C9 162.05(18) . . . . ?
N3 C8 C9 C10 0.4(3) . . . . ?
C7 C8 C9 C10 176.50(19) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C12 -1.5(3) . . . . ?
C8 N3 C12 C11 0.9(3) . . . . ?
Cu1 N3 C12 C11 179.57(15) . . . . ?
C10 C11 C12 N3 0.5(3) . . . . ?
C1 N1 C13 C14 -152.82(16) . . . . ?
C7 N1 C13 C14 81.2(2) . . . . ?
Cu1 N1 C13 C14 -37.37(19) . . . . ?
C18 N4 C14 C15 -2.6(3) . . . . ?
Cu1 N4 C14 C15 146.90(17) . . . . ?
C18 N4 C14 C13 173.26(17) . . . . ?
Cu1 N4 C14 C13 -37.28(17) . . . . ?
N1 C13 C14 N4 54.3(2) . . . . ?
N1 C13 C14 C15 -129.83(19) . . . . ?
N4 C14 C15 C16 2.5(3) . . . . ?
C13 C14 C15 C16 -173.03(19) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C15 C16 C17 C18 -1.9(3) . . . . ?
C14 N4 C18 C17 0.4(3) . . . . ?
Cu1 N4 C18 C17 -140.09(16) . . . . ?
C14 N4 C18 C19 -178.78(17) . . . . ?
Cu1 N4 C18 C19 40.8(2) . . . . ?
C16 C17 C18 N4 1.9(3) . . . . ?
C16 C17 C18 C19 -179.04(19) . . . . ?

_refine_diff_density_max         1.091
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.082

####################################################################### 
# 
# 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_rf1286m_5pf6
_database_code_depnum_ccdc_archive 'CCDC 1885304'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Institut f?r Physikalische und Theoretische Chemie, Technische Universit?t Graz, A-8010 Graz
Austria
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(BQPA)Cl]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H22 Cl Cu N4, F6 P'
_chemical_formula_sum            'C26 H22 Cl Cu F6 N4 P'
_chemical_formula_weight         634.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   33.4625(10)
_cell_length_b                   9.7014(3)
_cell_length_c                   15.7910(5)
_cell_angle_alpha                90
_cell_angle_beta                 91.5180(10)
_cell_angle_gamma                90
_cell_volume                     5124.5(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9804
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      30.01

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             2568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.088
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            137606
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0351
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.186
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             7473
_reflns_number_gt                7074
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²+5.6208P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7473
_refine_ls_number_parameters     352
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0228
_refine_ls_wR_factor_ref         0.0644
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.61235(2) 0.64943(2) 0.66836(2) 0.01048(4) Uani 1 1 d . . . . .
C1 C 0.67457(3) 0.45747(11) 0.62396(7) 0.01440(19) Uani 1 1 d . . . . .
H1A H 0.658642 0.379115 0.601261 0.017 Uiso 1 1 calc R U . . .
H1AB H 0.701864 0.423883 0.638178 0.017 Uiso 1 1 calc R U . . .
N1 N 0.65585(3) 0.51285(9) 0.70104(5) 0.01149(16) Uani 1 1 d . . . . .
F1 F 0.66922(2) 1.12097(8) 0.64649(4) 0.02007(14) Uani 1 1 d . . . . .
P1 P 0.69978(2) 1.02574(3) 0.70072(2) 0.01154(6) Uani 1 1 d . . . . .
Cl1 Cl 0.57227(2) 0.82277(3) 0.62965(2) 0.01584(6) Uani 1 1 d . . . . .
F4 F 0.71698(2) 1.16049(7) 0.74818(5) 0.02289(15) Uani 1 1 d . . . . .
C4 C 0.70509(4) 0.68466(13) 0.44067(7) 0.0197(2) Uani 1 1 d . . . . .
H4 H 0.725448 0.693662 0.400238 0.024 Uiso 1 1 calc R U . . .
N4 N 0.62488(3) 0.70753(9) 0.79516(6) 0.01140(16) Uani 1 1 d . . . . .
F3 F 0.73253(2) 1.04509(8) 0.62867(5) 0.02357(15) Uani 1 1 d . . . . .
C3 C 0.70683(3) 0.58006(12) 0.50103(7) 0.0173(2) Uani 1 1 d . . . . .
H3 H 0.728500 0.516751 0.502690 0.021 Uiso 1 1 calc R U . . .
N3 N 0.57585(3) 0.45598(9) 0.68117(6) 0.01331(16) Uani 1 1 d . . . . .
F2 F 0.68280(2) 0.89204(8) 0.65331(5) 0.02648(16) Uani 1 1 d . . . . .
C2 C 0.67640(3) 0.56981(11) 0.55873(7) 0.01316(18) Uani 1 1 d . . . . .
N2 N 0.64547(3) 0.65888(9) 0.55940(6) 0.01254(16) Uani 1 1 d . . . . .
F6 F 0.73054(2) 0.93183(8) 0.75459(5) 0.02502(16) Uani 1 1 d . . . . .
C6 C 0.64401(3) 0.76004(11) 0.50118(7) 0.0158(2) Uani 1 1 d . . . . .
H6 H 0.622317 0.823181 0.501470 0.019 Uiso 1 1 calc R U . . .
F5 F 0.66700(2) 1.00876(8) 0.77220(4) 0.01978(14) Uani 1 1 d . . . . .
C5 C 0.67301(4) 0.77567(12) 0.44068(7) 0.0193(2) Uani 1 1 d . . . . .
H5 H 0.670963 0.847481 0.399891 0.023 Uiso 1 1 calc R U . . .
C9 C 0.58675(4) 0.21663(12) 0.71757(8) 0.0196(2) Uani 1 1 d . . . . .
H9 H 0.604175 0.148907 0.741485 0.024 Uiso 1 1 calc R U . . .
C8 C 0.59860(3) 0.35623(11) 0.71369(7) 0.01416(19) Uani 1 1 d . . . . .
C7 C 0.63860(3) 0.39931(11) 0.75116(7) 0.01418(19) Uani 1 1 d . . . . .
H7A H 0.635328 0.430060 0.810355 0.017 Uiso 1 1 calc R U . . .
H7AB H 0.657065 0.319551 0.751797 0.017 Uiso 1 1 calc R U . . .
C10 C 0.54978(4) 0.18106(12) 0.68624(9) 0.0228(2) Uani 1 1 d . . . . .
H10 H 0.541388 0.087537 0.687195 0.027 Uiso 1 1 calc R U . . .
C12 C 0.48511(4) 0.25374(14) 0.61926(9) 0.0253(3) Uani 1 1 d . . . . .
H12 H 0.475835 0.161187 0.618247 0.030 Uiso 1 1 calc R U . . .
C11 C 0.52403(4) 0.28354(12) 0.65242(8) 0.0188(2) Uani 1 1 d . . . . .
C13 C 0.46095(4) 0.35643(15) 0.58888(9) 0.0261(3) Uani 1 1 d . . . . .
H13 H 0.435023 0.335106 0.566645 0.031 Uiso 1 1 calc R U . . .
C14 C 0.47430(4) 0.49420(14) 0.59033(8) 0.0233(2) Uani 1 1 d . . . . .
H14 H 0.457048 0.565284 0.569964 0.028 Uiso 1 1 calc R U . . .
C15 C 0.51201(3) 0.52714(12) 0.62089(8) 0.0190(2) Uani 1 1 d . . . . .
H15 H 0.520677 0.620394 0.621227 0.023 Uiso 1 1 calc R U . . .
C16 C 0.53786(3) 0.42224(11) 0.65175(7) 0.01497(19) Uani 1 1 d . . . . .
C17 C 0.68510(3) 0.59411(11) 0.75256(7) 0.01375(18) Uani 1 1 d . . . . .
H17A H 0.701034 0.653356 0.715172 0.016 Uiso 1 1 calc R U . . .
H17B H 0.703599 0.531249 0.783647 0.016 Uiso 1 1 calc R U . . .
C18 C 0.66300(3) 0.68194(11) 0.81429(7) 0.01208(18) Uani 1 1 d . . . . .
C19 C 0.68286(3) 0.73173(11) 0.88818(7) 0.01456(19) Uani 1 1 d . . . . .
H19 H 0.710407 0.712702 0.898535 0.017 Uiso 1 1 calc R U . . .
C20 C 0.66174(3) 0.80776(11) 0.94451(7) 0.01477(19) Uani 1 1 d . . . . .
H20 H 0.674643 0.844471 0.993855 0.018 Uiso 1 1 calc R U . . .
C21 C 0.62040(3) 0.83135(11) 0.92865(7) 0.01292(18) Uani 1 1 d . . . . .
C22 C 0.59630(3) 0.90218(12) 0.98710(7) 0.0162(2) Uani 1 1 d . . . . .
H22 H 0.607925 0.937053 1.038289 0.019 Uiso 1 1 calc R U . . .
C23 C 0.55619(3) 0.92043(12) 0.96982(7) 0.0181(2) Uani 1 1 d . . . . .
H23 H 0.540235 0.968663 1.008905 0.022 Uiso 1 1 calc R U . . .
C24 C 0.53857(3) 0.86785(12) 0.89425(8) 0.0172(2) Uani 1 1 d . . . . .
H24 H 0.510736 0.880081 0.883376 0.021 Uiso 1 1 calc R U . . .
C25 C 0.56114(3) 0.79920(11) 0.83619(7) 0.01482(19) Uani 1 1 d . . . . .
H25 H 0.548946 0.764564 0.785513 0.018 Uiso 1 1 calc R U . . .
C26 C 0.60260(3) 0.78031(10) 0.85217(6) 0.01178(18) Uani 1 1 d . . . . .


_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 2.0251(9) . ?
Cu1 N2 2.0733(9) . ?
Cu1 N4 2.1115(9) . ?
Cu1 Cl1 2.2264(3) . ?
Cu1 N3 2.2512(9) . ?
C1 N1 1.4842(13) . ?
C1 C2 1.5021(15) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
N1 C7 1.4823(13) . ?
N1 C17 1.4830(13) . ?
F1 P1 1.6082(7) . ?
P1 F2 1.5948(8) . ?
P1 F6 1.6020(8) . ?
P1 F5 1.6032(7) . ?
P1 F4 1.6059(7) . ?
P1 F3 1.6113(7) . ?
C4 C5 1.3899(18) . ?
C4 C3 1.3923(17) . ?
C4 H4 0.9500 . ?
N4 C18 1.3265(13) . ?
N4 C26 1.3784(13) . ?
C3 C2 1.3880(15) . ?
C3 H3 0.9500 . ?
N3 C8 1.3261(14) . ?
N3 C16 1.3813(14) . ?
C2 N2 1.3484(14) . ?
N2 C6 1.3448(14) . ?
C6 C5 1.3879(16) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C9 C10 1.3647(18) . ?
C9 C8 1.4129(15) . ?
C9 H9 0.9500 . ?
C8 C7 1.5083(16) . ?
C7 H7A 0.9900 . ?
C7 H7AB 0.9900 . ?
C10 C11 1.4112(18) . ?
C10 H10 0.9500 . ?
C12 C13 1.362(2) . ?
C12 C11 1.4204(17) . ?
C12 H12 0.9500 . ?
C11 C16 1.4230(15) . ?
C13 C14 1.4093(18) . ?
C13 H13 0.9500 . ?
C14 C15 1.3767(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.4138(16) . ?
C15 H15 0.9500 . ?
C17 C18 1.5036(14) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.4126(14) . ?
C19 C20 1.3668(15) . ?
C19 H19 0.9500 . ?
C20 C21 1.4180(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.4191(15) . ?
C21 C26 1.4214(14) . ?
C22 C23 1.3738(16) . ?
C22 H22 0.9500 . ?
C23 C24 1.4124(16) . ?
C23 H23 0.9500 . ?
C24 C25 1.3753(15) . ?
C24 H24 0.9500 . ?
C25 C26 1.4153(14) . ?
C25 H25 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
N1 Cu1 N2 81.02(4) . . ?
N1 Cu1 N4 79.03(3) . . ?
N2 Cu1 N4 132.69(4) . . ?
N1 Cu1 Cl1 171.07(3) . . ?
N2 Cu1 Cl1 94.03(3) . . ?
N4 Cu1 Cl1 99.31(3) . . ?
N1 Cu1 N3 79.61(3) . . ?
N2 Cu1 N3 114.50(3) . . ?
N4 Cu1 N3 103.41(3) . . ?
Cl1 Cu1 N3 109.27(3) . . ?
N1 C1 C2 108.99(8) . . ?
N1 C1 H1A 109.9 . . ?
C2 C1 H1A 109.9 . . ?
N1 C1 H1AB 109.9 . . ?
C2 C1 H1AB 109.9 . . ?
H1A C1 H1AB 108.3 . . ?
C7 N1 C17 111.27(8) . . ?
C7 N1 C1 110.34(8) . . ?
C17 N1 C1 110.83(8) . . ?
C7 N1 Cu1 109.57(6) . . ?
C17 N1 Cu1 104.57(6) . . ?
C1 N1 Cu1 110.12(6) . . ?
F2 P1 F6 90.15(5) . . ?
F2 P1 F5 90.28(4) . . ?
F6 P1 F5 90.55(4) . . ?
F2 P1 F4 179.80(5) . . ?
F6 P1 F4 89.88(4) . . ?
F5 P1 F4 89.91(4) . . ?
F2 P1 F1 90.20(4) . . ?
F6 P1 F1 179.50(5) . . ?
F5 P1 F1 89.80(4) . . ?
F4 P1 F1 89.76(4) . . ?
F2 P1 F3 90.22(4) . . ?
F6 P1 F3 90.11(4) . . ?
F5 P1 F3 179.17(4) . . ?
F4 P1 F3 89.59(4) . . ?
F1 P1 F3 89.54(4) . . ?
C5 C4 C3 118.77(11) . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C18 N4 C26 118.73(9) . . ?
C18 N4 Cu1 109.36(7) . . ?
C26 N4 Cu1 131.20(7) . . ?
C2 C3 C4 118.90(11) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C8 N3 C16 118.10(10) . . ?
C8 N3 Cu1 109.63(7) . . ?
C16 N3 Cu1 131.60(7) . . ?
N2 C2 C3 122.41(10) . . ?
N2 C2 C1 114.48(9) . . ?
C3 C2 C1 123.10(10) . . ?
C6 N2 C2 118.44(10) . . ?
C6 N2 Cu1 126.09(8) . . ?
C2 N2 Cu1 113.92(7) . . ?
N2 C6 C5 122.47(11) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C5 C4 118.99(11) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C10 C9 C8 118.64(11) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C8 C9 123.88(11) . . ?
N3 C8 C7 116.36(9) . . ?
C9 C8 C7 119.71(10) . . ?
N1 C7 C8 110.52(8) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7AB 109.5 . . ?
C8 C7 H7AB 109.5 . . ?
H7A C7 H7AB 108.1 . . ?
C9 C10 C11 119.85(11) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C13 C12 C11 120.71(12) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C10 C11 C12 122.73(11) . . ?
C10 C11 C16 118.26(11) . . ?
C12 C11 C16 119.01(12) . . ?
C12 C13 C14 120.19(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 120.87(12) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 120.03(11) . . ?
C14 C15 H15 120.0 . . ?
C16 C15 H15 120.0 . . ?
N3 C16 C15 119.64(10) . . ?
N3 C16 C11 121.21(10) . . ?
C15 C16 C11 119.15(10) . . ?
N1 C17 C18 109.15(8) . . ?
N1 C17 H17A 109.8 . . ?
C18 C17 H17A 109.8 . . ?
N1 C17 H17B 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.3 . . ?
N4 C18 C19 123.55(10) . . ?
N4 C18 C17 116.42(9) . . ?
C19 C18 C17 120.03(9) . . ?
C20 C19 C18 118.82(10) . . ?
C20 C19 H19 120.6 . . ?
C18 C19 H19 120.6 . . ?
C19 C20 C21 119.40(10) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C20 C21 C22 122.12(10) . . ?
C20 C21 C26 118.60(9) . . ?
C22 C21 C26 119.26(10) . . ?
C23 C22 C21 120.14(10) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 120.34(10) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.91(10) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.80(10) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
N4 C26 C25 119.63(9) . . ?
N4 C26 C21 120.77(9) . . ?
C25 C26 C21 119.54(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
C2 C1 N1 C7 156.96(9) . . . . ?
C2 C1 N1 C17 -79.34(10) . . . . ?
C2 C1 N1 Cu1 35.88(10) . . . . ?
C5 C4 C3 C2 0.37(17) . . . . ?
C4 C3 C2 N2 -1.10(16) . . . . ?
C4 C3 C2 C1 177.41(10) . . . . ?
N1 C1 C2 N2 -33.94(12) . . . . ?
N1 C1 C2 C3 147.44(10) . . . . ?
C3 C2 N2 C6 0.85(15) . . . . ?
C1 C2 N2 C6 -177.79(9) . . . . ?
C3 C2 N2 Cu1 -165.86(8) . . . . ?
C1 C2 N2 Cu1 15.51(11) . . . . ?
C2 N2 C6 C5 0.14(16) . . . . ?
Cu1 N2 C6 C5 165.06(8) . . . . ?
N2 C6 C5 C4 -0.83(17) . . . . ?
C3 C4 C5 C6 0.55(17) . . . . ?
C16 N3 C8 C9 2.12(16) . . . . ?
Cu1 N3 C8 C9 -169.63(9) . . . . ?
C16 N3 C8 C7 -175.44(9) . . . . ?
Cu1 N3 C8 C7 12.81(11) . . . . ?
C10 C9 C8 N3 -0.05(18) . . . . ?
C10 C9 C8 C7 177.44(10) . . . . ?
C17 N1 C7 C8 156.67(8) . . . . ?
C1 N1 C7 C8 -79.88(10) . . . . ?
Cu1 N1 C7 C8 41.53(9) . . . . ?
N3 C8 C7 N1 -36.20(12) . . . . ?
C9 C8 C7 N1 146.12(10) . . . . ?
C8 C9 C10 C11 -1.21(18) . . . . ?
C9 C10 C11 C12 -179.64(12) . . . . ?
C9 C10 C11 C16 0.37(17) . . . . ?
C13 C12 C11 C10 178.59(12) . . . . ?
C13 C12 C11 C16 -1.42(18) . . . . ?
C11 C12 C13 C14 -0.3(2) . . . . ?
C12 C13 C14 C15 1.2(2) . . . . ?
C13 C14 C15 C16 -0.32(19) . . . . ?
C8 N3 C16 C15 176.60(10) . . . . ?
Cu1 N3 C16 C15 -13.81(15) . . . . ?
C8 N3 C16 C11 -2.95(15) . . . . ?
Cu1 N3 C16 C11 166.64(8) . . . . ?
C14 C15 C16 N3 179.08(11) . . . . ?
C14 C15 C16 C11 -1.35(17) . . . . ?
C10 C11 C16 N3 1.75(16) . . . . ?
C12 C11 C16 N3 -178.24(10) . . . . ?
C10 C11 C16 C15 -177.81(11) . . . . ?
C12 C11 C16 C15 2.20(16) . . . . ?
C7 N1 C17 C18 -73.56(10) . . . . ?
C1 N1 C17 C18 163.27(8) . . . . ?
Cu1 N1 C17 C18 44.63(9) . . . . ?
C26 N4 C18 C19 -3.60(16) . . . . ?
Cu1 N4 C18 C19 167.84(9) . . . . ?
C26 N4 C18 C17 176.02(9) . . . . ?
Cu1 N4 C18 C17 -12.54(11) . . . . ?
N1 C17 C18 N4 -21.31(13) . . . . ?
N1 C17 C18 C19 158.32(9) . . . . ?
N4 C18 C19 C20 1.62(17) . . . . ?
C17 C18 C19 C20 -177.99(10) . . . . ?
C18 C19 C20 C21 1.75(16) . . . . ?
C19 C20 C21 C22 176.09(11) . . . . ?
C19 C20 C21 C26 -2.95(16) . . . . ?
C20 C21 C22 C23 -178.77(11) . . . . ?
C26 C21 C22 C23 0.27(16) . . . . ?
C21 C22 C23 C24 0.58(18) . . . . ?
C22 C23 C24 C25 -0.83(18) . . . . ?
C23 C24 C25 C26 0.19(17) . . . . ?
C18 N4 C26 C25 -174.96(10) . . . . ?
Cu1 N4 C26 C25 15.80(15) . . . . ?
C18 N4 C26 C21 2.22(15) . . . . ?
Cu1 N4 C26 C21 -167.02(8) . . . . ?
C24 C25 C26 N4 177.88(10) . . . . ?
C24 C25 C26 C21 0.67(16) . . . . ?
C20 C21 C26 N4 0.99(15) . . . . ?
C22 C21 C26 N4 -178.08(10) . . . . ?
C20 C21 C26 C25 178.18(10) . . . . ?
C22 C21 C26 C25 -0.90(15) . . . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_RF1280_8CLO4
_database_code_depnum_ccdc_archive 'CCDC 1885306'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Institut f?r Physikalische und Theoretische Chemie, Technische Universit?t Graz, A-8010 Graz
Austria
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(L3)Cl]ClO4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C24 H30 Cl Cu N4 O2, Cl O4'
_chemical_formula_sum            'C24 H30 Cl2 Cu N4 O6'
_chemical_formula_weight         604.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.9159(6)
_cell_length_b                   8.7895(3)
_cell_length_c                   19.0235(7)
_cell_angle_alpha                90
_cell_angle_beta                 112.756(2)
_cell_angle_gamma                90
_cell_volume                     2608.29(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9814
_cell_measurement_theta_min      2.74
_cell_measurement_theta_max      30.04

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_F_000             1252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.089
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_T_max  0.871
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            132850
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_av_R_equivalents  0.0718
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.180
_diffrn_reflns_theta_max         29.998
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7607
_reflns_number_gt                6435
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0295P)²+2.0750P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7607
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0301
_refine_ls_wR_factor_ref         0.0766
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl2 Cl 0.43758(2) 0.69016(4) 0.64953(2) 0.01341(7) Uani 1 1 d . . . . .
C2 C 0.24732(9) -0.04542(16) 0.68646(8) 0.0113(3) Uani 1 1 d . . . . .
N2 N 0.17119(7) 0.01196(14) 0.64013(7) 0.0122(2) Uani 1 1 d . . . . .
O2 O 0.27636(7) 0.53851(14) 0.95053(6) 0.0223(2) Uani 1 1 d . . . . .
Cu1 Cu 0.17280(2) 0.25041(2) 0.63221(2) 0.01066(5) Uani 1 1 d . . . . .
C1 C 0.31539(9) 0.06985(16) 0.72799(8) 0.0116(3) Uani 1 1 d . . . . .
H1A H 0.314224 0.090331 0.778749 0.014 Uiso 1 1 calc R U . . .
H1B H 0.372547 0.028331 0.735649 0.014 Uiso 1 1 calc R U . . .
N1 N 0.30110(8) 0.21424(13) 0.68394(7) 0.0101(2) Uani 1 1 d . . . . .
O1 O 0.29933(7) 0.46458(12) 0.38575(6) 0.0180(2) Uani 1 1 d . . . . .
Cl1 Cl 0.03130(2) 0.29316(5) 0.57831(2) 0.01809(8) Uani 1 1 d . . . . .
O3 O 0.35989(7) 0.60475(13) 0.61062(6) 0.0191(2) Uani 1 1 d . . . . .
C3 C 0.26095(10) -0.20125(17) 0.69687(9) 0.0157(3) Uani 1 1 d . . . . .
H3 H 0.315091 -0.239924 0.729765 0.019 Uiso 1 1 calc R U . . .
N3 N 0.20571(8) 0.32604(14) 0.54584(7) 0.0121(2) Uani 1 1 d . . . . .
O4 O 0.50396(7) 0.63798(14) 0.62517(7) 0.0221(2) Uani 1 1 d . . . . .
C4 C 0.19380(11) -0.29899(18) 0.65820(10) 0.0207(3) Uani 1 1 d . . . . .
H4 H 0.201619 -0.405926 0.664313 0.025 Uiso 1 1 calc R U . . .
N4 N 0.19484(8) 0.34260(13) 0.73691(7) 0.0114(2) Uani 1 1 d . . . . .
O6 O 0.46508(8) 0.66710(17) 0.73055(7) 0.0290(3) Uani 1 1 d . . . . .
C6 C 0.10644(9) -0.08387(17) 0.60297(9) 0.0157(3) Uani 1 1 d . . . . .
H6 H 0.052844 -0.042742 0.570354 0.019 Uiso 1 1 calc R U . . .
O5 O 0.42194(8) 0.84917(13) 0.63232(8) 0.0282(3) Uani 1 1 d . . . . .
C5 C 0.11516(10) -0.24022(17) 0.61057(9) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.068472 -0.305667 0.583840 0.023 Uiso 1 1 calc R U . . .
C7 C 0.33910(9) 0.20438(17) 0.62551(8) 0.0123(3) Uani 1 1 d . . . . .
H7A H 0.341467 0.096556 0.611402 0.015 Uiso 1 1 calc R U . . .
H7B H 0.398440 0.244237 0.647006 0.015 Uiso 1 1 calc R U . . .
C8 C 0.28697(9) 0.29418(16) 0.55545(8) 0.0112(3) Uani 1 1 d . . . . .
C9 C 0.32208(9) 0.33691(16) 0.50310(8) 0.0124(3) Uani 1 1 d . . . . .
C10 C 0.26863(10) 0.41658(16) 0.43918(8) 0.0131(3) Uani 1 1 d . . . . .
C11 C 0.18293(10) 0.44592(17) 0.42615(8) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.15489(10) 0.40004(17) 0.48220(8) 0.0148(3) Uani 1 1 d . . . . .
H12 H 0.097410 0.421544 0.475596 0.018 Uiso 1 1 calc R U . . .
C13 C 0.41361(10) 0.29939(19) 0.51690(9) 0.0179(3) Uani 1 1 d . . . . .
H13A H 0.423547 0.317146 0.470113 0.027 Uiso 1 1 calc R U . . .
H13B H 0.424902 0.192348 0.531823 0.027 Uiso 1 1 calc R U . . .
H13C H 0.452037 0.364228 0.557745 0.027 Uiso 1 1 calc R U . . .
C14 C 0.35225(11) 0.59876(18) 0.40820(10) 0.0214(3) Uani 1 1 d . . . . .
H14A H 0.385880 0.608836 0.376500 0.032 Uiso 1 1 calc R U . . .
H14B H 0.391071 0.589995 0.461849 0.032 Uiso 1 1 calc R U . . .
H14C H 0.315774 0.688652 0.401500 0.032 Uiso 1 1 calc R U . . .
C15 C 0.12338(11) 0.5204(2) 0.35361(9) 0.0229(3) Uani 1 1 d . . . . .
H15A H 0.110257 0.448738 0.311144 0.034 Uiso 1 1 calc R U . . .
H15B H 0.150978 0.611098 0.343440 0.034 Uiso 1 1 calc R U . . .
H15C H 0.070185 0.549901 0.359106 0.034 Uiso 1 1 calc R U . . .
C16 C 0.33625(9) 0.34659(16) 0.73566(8) 0.0118(3) Uani 1 1 d . . . . .
H16A H 0.340647 0.436108 0.705791 0.014 Uiso 1 1 calc R U . . .
H16B H 0.394306 0.322269 0.773405 0.014 Uiso 1 1 calc R U . . .
C17 C 0.27710(9) 0.38192(15) 0.77620(8) 0.0113(3) Uani 1 1 d . . . . .
C18 C 0.30466(9) 0.45319(16) 0.84692(8) 0.0125(3) Uani 1 1 d . . . . .
C19 C 0.24339(10) 0.47772(16) 0.87939(8) 0.0144(3) Uani 1 1 d . . . . .
C20 C 0.15752(10) 0.43305(17) 0.83978(9) 0.0154(3) Uani 1 1 d . . . . .
C21 C 0.13760(9) 0.36893(16) 0.76831(9) 0.0140(3) Uani 1 1 d . . . . .
H21 H 0.079567 0.341933 0.739760 0.017 Uiso 1 1 calc R U . . .
C22 C 0.39684(9) 0.50361(17) 0.88648(9) 0.0159(3) Uani 1 1 d . . . . .
H22A H 0.411808 0.572415 0.852999 0.024 Uiso 1 1 calc R U . . .
H22B H 0.434502 0.414407 0.898233 0.024 Uiso 1 1 calc R U . . .
H22C H 0.403950 0.556679 0.933858 0.024 Uiso 1 1 calc R U . . .
C23 C 0.22605(11) 0.6275(2) 0.98050(10) 0.0259(4) Uani 1 1 d . . . . .
H23A H 0.185591 0.690023 0.939755 0.039 Uiso 1 1 calc R U . . .
H23B H 0.263753 0.693693 1.021102 0.039 Uiso 1 1 calc R U . . .
H23C H 0.194263 0.560029 1.001209 0.039 Uiso 1 1 calc R U . . .
C24 C 0.08616(11) 0.4423(2) 0.86891(10) 0.0245(4) Uani 1 1 d . . . . .
H24A H 0.070527 0.549058 0.871069 0.037 Uiso 1 1 calc R U . . .
H24B H 0.105600 0.397762 0.920054 0.037 Uiso 1 1 calc R U . . .
H24C H 0.036132 0.386098 0.834492 0.037 Uiso 1 1 calc R U . . .


_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
Cl2 O5 1.4364(12) . ?
Cl2 O6 1.4418(12) . ?
Cl2 O3 1.4444(11) . ?
Cl2 O4 1.4452(11) . ?
C2 N2 1.3459(18) . ?
C2 C3 1.390(2) . ?
C2 C1 1.508(2) . ?
N2 C6 1.3453(19) . ?
N2 Cu1 2.1022(12) . ?
O2 C19 1.3580(18) . ?
O2 C23 1.4272(19) . ?
Cu1 N1 2.0317(12) . ?
Cu1 N3 2.0394(12) . ?
Cu1 N4 2.0464(12) . ?
Cu1 Cl1 2.2411(4) . ?
C1 N1 1.4882(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C7 1.4862(17) . ?
N1 C16 1.4907(18) . ?
O1 C10 1.3746(17) . ?
O1 C14 1.4419(19) . ?
C3 C4 1.387(2) . ?
C3 H3 0.9500 . ?
N3 C8 1.3443(18) . ?
N3 C12 1.3500(19) . ?
C4 C5 1.387(2) . ?
C4 H4 0.9500 . ?
N4 C21 1.3399(18) . ?
N4 C17 1.3453(19) . ?
C6 C5 1.384(2) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.506(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.3941(19) . ?
C9 C10 1.391(2) . ?
C9 C13 1.503(2) . ?
C10 C11 1.397(2) . ?
C11 C12 1.384(2) . ?
C11 C15 1.507(2) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.5130(19) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.391(2) . ?
C18 C19 1.413(2) . ?
C18 C22 1.512(2) . ?
C19 C20 1.409(2) . ?
C20 C21 1.388(2) . ?
C20 C24 1.513(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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
O5 Cl2 O6 109.59(8) . . ?
O5 Cl2 O3 109.76(7) . . ?
O6 Cl2 O3 109.16(7) . . ?
O5 Cl2 O4 109.46(7) . . ?
O6 Cl2 O4 109.19(7) . . ?
O3 Cl2 O4 109.67(7) . . ?
N2 C2 C3 121.77(13) . . ?
N2 C2 C1 115.77(12) . . ?
C3 C2 C1 122.44(13) . . ?
C6 N2 C2 119.19(13) . . ?
C6 N2 Cu1 128.10(10) . . ?
C2 N2 Cu1 112.64(9) . . ?
C19 O2 C23 122.36(13) . . ?
N1 Cu1 N3 82.41(5) . . ?
N1 Cu1 N4 80.34(5) . . ?
N3 Cu1 N4 130.64(5) . . ?
N1 Cu1 N2 81.39(5) . . ?
N3 Cu1 N2 113.44(5) . . ?
N4 Cu1 N2 109.12(5) . . ?
N1 Cu1 Cl1 178.34(4) . . ?
N3 Cu1 Cl1 98.79(4) . . ?
N4 Cu1 Cl1 98.00(4) . . ?
N2 Cu1 Cl1 99.14(3) . . ?
N1 C1 C2 110.69(11) . . ?
N1 C1 H1A 109.5 . . ?
C2 C1 H1A 109.5 . . ?
N1 C1 H1B 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C7 N1 C1 110.38(11) . . ?
C7 N1 C16 111.20(11) . . ?
C1 N1 C16 110.94(11) . . ?
C7 N1 Cu1 109.69(9) . . ?
C1 N1 Cu1 108.46(8) . . ?
C16 N1 Cu1 106.04(8) . . ?
C10 O1 C14 113.63(11) . . ?
C4 C3 C2 118.55(14) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C8 N3 C12 119.03(12) . . ?
C8 N3 Cu1 113.95(9) . . ?
C12 N3 Cu1 127.01(10) . . ?
C3 C4 C5 119.83(15) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C21 N4 C17 118.59(13) . . ?
C21 N4 Cu1 127.67(10) . . ?
C17 N4 Cu1 113.72(9) . . ?
N2 C6 C5 122.33(14) . . ?
N2 C6 H6 118.8 . . ?
C5 C6 H6 118.8 . . ?
C6 C5 C4 118.33(15) . . ?
C6 C5 H5 120.8 . . ?
C4 C5 H5 120.8 . . ?
N1 C7 C8 110.90(11) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
N3 C8 C9 122.86(13) . . ?
N3 C8 C7 116.58(12) . . ?
C9 C8 C7 120.54(12) . . ?
C10 C9 C8 116.58(13) . . ?
C10 C9 C13 122.70(13) . . ?
C8 C9 C13 120.71(13) . . ?
O1 C10 C9 119.80(13) . . ?
O1 C10 C11 118.36(13) . . ?
C9 C10 C11 121.81(13) . . ?
C12 C11 C10 116.80(13) . . ?
C12 C11 C15 121.66(14) . . ?
C10 C11 C15 121.53(13) . . ?
N3 C12 C11 122.83(14) . . ?
N3 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O1 C14 H14A 109.5 . . ?
O1 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O1 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 C17 108.84(11) . . ?
N1 C16 H16A 109.9 . . ?
C17 C16 H16A 109.9 . . ?
N1 C16 H16B 109.9 . . ?
C17 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
N4 C17 C18 122.73(13) . . ?
N4 C17 C16 114.21(12) . . ?
C18 C17 C16 123.04(13) . . ?
C17 C18 C19 117.61(13) . . ?
C17 C18 C22 120.57(13) . . ?
C19 C18 C22 121.81(13) . . ?
O2 C19 C20 125.71(13) . . ?
O2 C19 C18 114.06(13) . . ?
C20 C19 C18 120.16(13) . . ?
C21 C20 C19 116.52(13) . . ?
C21 C20 C24 117.07(14) . . ?
C19 C20 C24 126.36(14) . . ?
N4 C21 C20 124.30(14) . . ?
N4 C21 H21 117.9 . . ?
C20 C21 H21 117.9 . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C3 C2 N2 C6 0.1(2) . . . . ?
C1 C2 N2 C6 -177.94(12) . . . . ?
C3 C2 N2 Cu1 -177.10(11) . . . . ?
C1 C2 N2 Cu1 4.83(15) . . . . ?
N2 C2 C1 N1 -27.43(16) . . . . ?
C3 C2 C1 N1 154.52(13) . . . . ?
C2 C1 N1 C7 -84.07(14) . . . . ?
C2 C1 N1 C16 152.19(11) . . . . ?
C2 C1 N1 Cu1 36.12(13) . . . . ?
N2 C2 C3 C4 0.0(2) . . . . ?
C1 C2 C3 C4 177.90(14) . . . . ?
C2 C3 C4 C5 -0.2(2) . . . . ?
C2 N2 C6 C5 0.0(2) . . . . ?
Cu1 N2 C6 C5 176.72(11) . . . . ?
N2 C6 C5 C4 -0.2(2) . . . . ?
C3 C4 C5 C6 0.2(2) . . . . ?
C1 N1 C7 C8 146.84(12) . . . . ?
C16 N1 C7 C8 -89.58(14) . . . . ?
Cu1 N1 C7 C8 27.39(14) . . . . ?
C12 N3 C8 C9 1.3(2) . . . . ?
Cu1 N3 C8 C9 -179.60(11) . . . . ?
C12 N3 C8 C7 -176.91(13) . . . . ?
Cu1 N3 C8 C7 2.18(16) . . . . ?
N1 C7 C8 N3 -19.94(18) . . . . ?
N1 C7 C8 C9 161.80(12) . . . . ?
N3 C8 C9 C10 0.4(2) . . . . ?
C7 C8 C9 C10 178.55(13) . . . . ?
N3 C8 C9 C13 179.55(13) . . . . ?
C7 C8 C9 C13 -2.3(2) . . . . ?
C14 O1 C10 C9 -77.97(17) . . . . ?
C14 O1 C10 C11 103.92(16) . . . . ?
C8 C9 C10 O1 178.93(12) . . . . ?
C13 C9 C10 O1 -0.2(2) . . . . ?
C8 C9 C10 C11 -3.0(2) . . . . ?
C13 C9 C10 C11 177.84(14) . . . . ?
O1 C10 C11 C12 -178.13(13) . . . . ?
C9 C10 C11 C12 3.8(2) . . . . ?
O1 C10 C11 C15 3.4(2) . . . . ?
C9 C10 C11 C15 -174.70(14) . . . . ?
C8 N3 C12 C11 -0.4(2) . . . . ?
Cu1 N3 C12 C11 -179.41(11) . . . . ?
C10 C11 C12 N3 -2.0(2) . . . . ?
C15 C11 C12 N3 176.47(14) . . . . ?
C7 N1 C16 C17 161.95(11) . . . . ?
C1 N1 C16 C17 -74.79(14) . . . . ?
Cu1 N1 C16 C17 42.78(12) . . . . ?
C21 N4 C17 C18 -2.1(2) . . . . ?
Cu1 N4 C17 C18 176.79(11) . . . . ?
C21 N4 C17 C16 179.76(12) . . . . ?
Cu1 N4 C17 C16 -1.32(15) . . . . ?
N1 C16 C17 N4 -27.97(16) . . . . ?
N1 C16 C17 C18 153.93(13) . . . . ?
N4 C17 C18 C19 3.0(2) . . . . ?
C16 C17 C18 C19 -179.02(13) . . . . ?
N4 C17 C18 C22 -176.25(13) . . . . ?
C16 C17 C18 C22 1.7(2) . . . . ?
C23 O2 C19 C20 -29.5(2) . . . . ?
C23 O2 C19 C18 153.69(15) . . . . ?
C17 C18 C19 O2 175.84(13) . . . . ?
C22 C18 C19 O2 -4.9(2) . . . . ?
C17 C18 C19 C20 -1.1(2) . . . . ?
C22 C18 C19 C20 178.16(14) . . . . ?
O2 C19 C20 C21 -178.08(14) . . . . ?
C18 C19 C20 C21 -1.5(2) . . . . ?
O2 C19 C20 C24 -0.8(3) . . . . ?
C18 C19 C20 C24 175.82(15) . . . . ?
C17 N4 C21 C20 -0.8(2) . . . . ?
Cu1 N4 C21 C20 -179.57(11) . . . . ?
C19 C20 C21 N4 2.6(2) . . . . ?
C24 C20 C21 N4 -175.00(14) . . . . ?

_refine_diff_density_max         0.539
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.069


####################################################################### 
# 
# 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_RF1278_4PF6
_database_code_depnum_ccdc_archive 'CCDC 1885303'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Institut f?r Physikalische und Theoretische Chemie, Technische Universit?t Graz, A-8010 Graz
Austria
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(BPQA)Cl]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Cl Cu N4, F6 P'
_chemical_formula_sum            'C22 H20 Cl Cu F6 N4 P'
_chemical_formula_weight         584.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.7761(4)
_cell_length_b                   12.9219(4)
_cell_length_c                   14.6930(5)
_cell_angle_alpha                90
_cell_angle_beta                 106.900(2)
_cell_angle_gamma                90
_cell_volume                     2320.93(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9791
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      30.01

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.673
_exptl_crystal_F_000             1180
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.193
_shelx_estimated_absorpt_T_min   0.814
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49562
_diffrn_reflns_av_unetI/netI     0.0192
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.440
_diffrn_reflns_theta_max         27.996
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5588
_reflns_number_gt                4833
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0361P)²+1.2688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5588
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0636
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37424(2) 0.42737(2) 0.52323(2) 0.01280(6) Uani 1 1 d . . . . .
C1 C 0.49588(12) 0.32617(12) 0.69608(10) 0.0163(3) Uani 1 1 d . . . . .
H1A H 0.569000 0.317746 0.686564 0.020 Uiso 1 1 calc R U . . .
H1B H 0.491674 0.280294 0.748862 0.020 Uiso 1 1 calc R U . . .
N1 N 0.40957(10) 0.29712(9) 0.60753(9) 0.0138(2) Uani 1 1 d . . . . .
P1 P 0.71526(3) 0.10772(3) 0.44027(3) 0.02022(10) Uani 1 1 d . . . . .
Cl1 Cl 0.36489(3) 0.57248(3) 0.43716(3) 0.01668(8) Uani 1 1 d . . . . .
C4 C 0.51292(14) 0.58263(14) 0.82605(12) 0.0250(4) Uani 1 1 d . . . . .
H4 H 0.546983 0.612934 0.886304 0.030 Uiso 1 1 calc R U . . .
N4 N 0.19473(10) 0.37821(10) 0.51457(9) 0.0147(2) Uani 1 1 d . . . . .
C3 C 0.52916(13) 0.47895(14) 0.81013(11) 0.0222(3) Uani 1 1 d . . . . .
H3 H 0.573400 0.436965 0.859558 0.027 Uiso 1 1 calc R U . . .
N3 N 0.36003(10) 0.32605(10) 0.41711(9) 0.0146(2) Uani 1 1 d . . . . .
C2 C 0.47979(12) 0.43748(12) 0.72088(11) 0.0166(3) Uani 1 1 d . . . . .
N2 N 0.41866(10) 0.49612(10) 0.64933(9) 0.0152(2) Uani 1 1 d . . . . .
C5 C 0.44637(14) 0.64173(13) 0.75304(12) 0.0243(3) Uani 1 1 d . . . . .
H5 H 0.432072 0.712246 0.763313 0.029 Uiso 1 1 calc R U . . .
F5 F 0.65025(11) 0.00634(9) 0.39328(8) 0.0413(3) Uani 1 1 d . . . . .
C6 C 0.40130(13) 0.59644(12) 0.66528(12) 0.0189(3) Uani 1 1 d . . . . .
H6 H 0.356880 0.637057 0.614827 0.023 Uiso 1 1 calc R U . . .
F6 F 0.78160(8) 0.20865(8) 0.48773(8) 0.0286(2) Uani 1 1 d . . . . .
C9 C 0.36466(13) 0.14527(13) 0.38408(12) 0.0217(3) Uani 1 1 d . . . . .
H9 H 0.382147 0.076655 0.406599 0.026 Uiso 1 1 calc R U . . .
C8 C 0.38601(12) 0.22838(11) 0.44682(11) 0.0158(3) Uani 1 1 d . . . . .
C7 C 0.44627(12) 0.21664(11) 0.55100(11) 0.0163(3) Uani 1 1 d . . . . .
H7A H 0.432226 0.147020 0.573029 0.020 Uiso 1 1 calc R U . . .
H7B H 0.525931 0.223486 0.560570 0.020 Uiso 1 1 calc R U . . .
C10 C 0.31729(13) 0.16438(14) 0.28788(12) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.302008 0.108849 0.243593 0.030 Uiso 1 1 calc R U . . .
C11 C 0.29251(13) 0.26526(14) 0.25709(12) 0.0232(3) Uani 1 1 d . . . . .
H11 H 0.261392 0.279968 0.191405 0.028 Uiso 1 1 calc R U . . .
C12 C 0.31385(12) 0.34419(13) 0.32359(11) 0.0191(3) Uani 1 1 d . . . . .
H12 H 0.295430 0.413209 0.302774 0.023 Uiso 1 1 calc R U . . .
C13 C 0.30923(12) 0.26486(12) 0.63237(11) 0.0172(3) Uani 1 1 d . . . . .
H13A H 0.306673 0.302013 0.690612 0.021 Uiso 1 1 calc R U . . .
H13B H 0.313985 0.189891 0.646862 0.021 Uiso 1 1 calc R U . . .
C14 C 0.20436(12) 0.28574(11) 0.55453(10) 0.0148(3) Uani 1 1 d . . . . .
C15 C 0.12058(12) 0.21068(12) 0.53268(11) 0.0175(3) Uani 1 1 d . . . . .
H15 H 0.132470 0.144025 0.561103 0.021 Uiso 1 1 calc R U . . .
C16 C 0.02176(12) 0.23575(12) 0.46972(11) 0.0184(3) Uani 1 1 d . . . . .
H16 H -0.035922 0.186499 0.454074 0.022 Uiso 1 1 calc R U . . .
C17 C 0.00613(12) 0.33512(11) 0.42826(10) 0.0154(3) Uani 1 1 d . . . . .
C18 C -0.09552(12) 0.36794(13) 0.36536(11) 0.0190(3) Uani 1 1 d . . . . .
H18 H -0.156754 0.322687 0.350999 0.023 Uiso 1 1 calc R U . . .
C19 C -0.10542(13) 0.46419(14) 0.32558(11) 0.0222(3) Uani 1 1 d . . . . .
H19 H -0.173512 0.485645 0.283575 0.027 Uiso 1 1 calc R U . . .
C20 C -0.01490(14) 0.53210(13) 0.34656(12) 0.0228(3) Uani 1 1 d . . . . .
H20 H -0.022568 0.598389 0.317400 0.027 Uiso 1 1 calc R U . . .
C21 C 0.08404(13) 0.50398(12) 0.40837(11) 0.0198(3) Uani 1 1 d . . . . .
H21 H 0.143888 0.550864 0.422457 0.024 Uiso 1 1 calc R U . . .
C22 C 0.09631(12) 0.40469(12) 0.45098(11) 0.0148(3) Uani 1 1 d . . . . .
F1A F 0.8319(5) 0.0472(4) 0.4645(5) 0.0380(10) Uani 0.74(3) 1 d . . P A 1
F2A F 0.7312(7) 0.1396(5) 0.3392(6) 0.0321(10) Uani 0.74(3) 1 d . . P A 1
F3A F 0.6050(6) 0.1716(7) 0.4169(6) 0.0422(13) Uani 0.74(3) 1 d . . P A 1
F4A F 0.7062(9) 0.0774(5) 0.5429(3) 0.0433(13) Uani 0.74(3) 1 d . . P A 1
F1B F 0.751(3) 0.125(2) 0.3486(19) 0.061(5) Uani 0.26(3) 1 d . . P A 2
F2B F 0.610(2) 0.1750(18) 0.393(3) 0.060(6) Uani 0.26(3) 1 d . . P A 2
F3B F 0.663(3) 0.0882(11) 0.5271(19) 0.046(4) Uani 0.26(3) 1 d . . P A 2
F4B F 0.805(3) 0.029(2) 0.481(2) 0.067(7) Uani 0.26(3) 1 d . . P A 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 N2 1.9831(13) . ?
Cu1 N3 2.0034(13) . ?
Cu1 N1 2.0606(12) . ?
Cu1 Cl1 2.2453(4) . ?
Cu1 N4 2.3473(12) . ?
C1 N1 1.4884(18) . ?
C1 C2 1.512(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C7 1.4892(19) . ?
N1 C13 1.4907(18) . ?
P1 F4B 1.518(15) . ?
P1 F1B 1.56(2) . ?
P1 F3A 1.582(8) . ?
P1 F2B 1.58(2) . ?
P1 F4A 1.594(5) . ?
P1 F5 1.5967(11) . ?
P1 F6 1.6006(10) . ?
P1 F2A 1.610(8) . ?
P1 F3B 1.625(14) . ?
P1 F1A 1.628(6) . ?
C4 C3 1.386(2) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
N4 C14 1.3213(19) . ?
N4 C22 1.3741(19) . ?
C3 C2 1.387(2) . ?
C3 H3 0.9500 . ?
N3 C8 1.3452(19) . ?
N3 C12 1.3490(19) . ?
C2 N2 1.3462(19) . ?
N2 C6 1.347(2) . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C9 C10 1.389(2) . ?
C9 C8 1.390(2) . ?
C9 H9 0.9500 . ?
C8 C7 1.508(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.512(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.411(2) . ?
C15 C16 1.370(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.422(2) . ?
C17 C22 1.422(2) . ?
C18 C19 1.364(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.412(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.374(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.416(2) . ?
C21 H21 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
N2 Cu1 N3 163.03(5) . . ?
N2 Cu1 N1 81.44(5) . . ?
N3 Cu1 N1 83.60(5) . . ?
N2 Cu1 Cl1 96.09(4) . . ?
N3 Cu1 Cl1 97.44(4) . . ?
N1 Cu1 Cl1 170.82(4) . . ?
N2 Cu1 N4 100.46(5) . . ?
N3 Cu1 N4 85.12(5) . . ?
N1 Cu1 N4 81.45(5) . . ?
Cl1 Cu1 N4 107.72(3) . . ?
N1 C1 C2 109.42(12) . . ?
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 . . ?
C1 N1 C7 112.98(11) . . ?
C1 N1 C13 109.14(12) . . ?
C7 N1 C13 111.96(12) . . ?
C1 N1 Cu1 107.25(9) . . ?
C7 N1 Cu1 106.53(9) . . ?
C13 N1 Cu1 108.77(9) . . ?
F4B P1 F1B 94.0(10) . . ?
F4B P1 F2B 171.2(17) . . ?
F1B P1 F2B 87.6(10) . . ?
F3A P1 F4A 91.6(4) . . ?
F4B P1 F5 81.9(12) . . ?
F1B P1 F5 89.5(9) . . ?
F3A P1 F5 90.9(3) . . ?
F2B P1 F5 89.5(9) . . ?
F4A P1 F5 92.05(19) . . ?
F4B P1 F6 97.5(12) . . ?
F1B P1 F6 90.4(9) . . ?
F3A P1 F6 89.7(3) . . ?
F2B P1 F6 91.1(9) . . ?
F4A P1 F6 87.88(19) . . ?
F5 P1 F6 179.40(7) . . ?
F3A P1 F2A 90.6(4) . . ?
F4A P1 F2A 176.9(4) . . ?
F5 P1 F2A 90.0(3) . . ?
F6 P1 F2A 90.0(3) . . ?
F4B P1 F3B 91.0(9) . . ?
F1B P1 F3B 172.7(10) . . ?
F2B P1 F3B 86.7(8) . . ?
F5 P1 F3B 86.0(8) . . ?
F6 P1 F3B 94.1(8) . . ?
F3A P1 F1A 177.3(3) . . ?
F4A P1 F1A 89.3(4) . . ?
F5 P1 F1A 91.64(19) . . ?
F6 P1 F1A 87.76(19) . . ?
F2A P1 F1A 88.4(3) . . ?
C3 C4 C5 119.31(15) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C14 N4 C22 118.42(13) . . ?
C14 N4 Cu1 104.91(9) . . ?
C22 N4 Cu1 131.00(10) . . ?
C4 C3 C2 118.93(15) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C8 N3 C12 119.15(13) . . ?
C8 N3 Cu1 113.74(10) . . ?
C12 N3 Cu1 126.37(11) . . ?
N2 C2 C3 121.47(14) . . ?
N2 C2 C1 115.83(13) . . ?
C3 C2 C1 122.61(14) . . ?
C2 N2 C6 119.55(13) . . ?
C2 N2 Cu1 114.90(10) . . ?
C6 N2 Cu1 125.22(11) . . ?
C6 C5 C4 118.96(16) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C5 121.70(15) . . ?
N2 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C10 C9 C8 118.77(15) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
N3 C8 C9 121.83(14) . . ?
N3 C8 C7 115.39(13) . . ?
C9 C8 C7 122.65(14) . . ?
N1 C7 C8 110.20(12) . . ?
N1 C7 H7A 109.6 . . ?
C8 C7 H7A 109.6 . . ?
N1 C7 H7B 109.6 . . ?
C8 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C11 C10 C9 119.35(15) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
C12 C11 C10 118.91(15) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C11 121.96(15) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N1 C13 C14 113.64(12) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 123.66(13) . . ?
N4 C14 C13 116.43(13) . . ?
C15 C14 C13 119.77(13) . . ?
C16 C15 C14 118.73(14) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.61(14) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.68(14) . . ?
C16 C17 C22 118.08(13) . . ?
C18 C17 C22 119.24(14) . . ?
C19 C18 C17 120.23(14) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 120.32(14) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C21 C20 C19 121.17(15) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 119.62(15) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 H21 120.2 . . ?
N4 C22 C21 119.21(14) . . ?
N4 C22 C17 121.39(13) . . ?
C21 C22 C17 119.39(14) . . ?

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
C2 C1 N1 C7 150.48(12) . . . . ?
C2 C1 N1 C13 -84.27(14) . . . . ?
C2 C1 N1 Cu1 33.40(13) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C4 C3 C2 N2 1.4(2) . . . . ?
C4 C3 C2 C1 177.94(15) . . . . ?
N1 C1 C2 N2 -19.59(18) . . . . ?
N1 C1 C2 C3 163.68(14) . . . . ?
C3 C2 N2 C6 -2.6(2) . . . . ?
C1 C2 N2 C6 -179.35(13) . . . . ?
C3 C2 N2 Cu1 171.23(12) . . . . ?
C1 C2 N2 Cu1 -5.54(17) . . . . ?
C3 C4 C5 C6 -2.4(3) . . . . ?
C2 N2 C6 C5 1.3(2) . . . . ?
Cu1 N2 C6 C5 -171.87(12) . . . . ?
C4 C5 C6 N2 1.2(3) . . . . ?
C12 N3 C8 C9 -1.3(2) . . . . ?
Cu1 N3 C8 C9 169.56(12) . . . . ?
C12 N3 C8 C7 174.77(13) . . . . ?
Cu1 N3 C8 C7 -14.40(16) . . . . ?
C10 C9 C8 N3 1.4(2) . . . . ?
C10 C9 C8 C7 -174.37(14) . . . . ?
C1 N1 C7 C8 -151.19(12) . . . . ?
C13 N1 C7 C8 85.11(14) . . . . ?
Cu1 N1 C7 C8 -33.68(13) . . . . ?
N3 C8 C7 N1 33.10(17) . . . . ?
C9 C8 C7 N1 -150.89(14) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C9 C10 C11 C12 -1.2(2) . . . . ?
C8 N3 C12 C11 -0.1(2) . . . . ?
Cu1 N3 C12 C11 -169.69(12) . . . . ?
C10 C11 C12 N3 1.4(2) . . . . ?
C1 N1 C13 C14 150.51(13) . . . . ?
C7 N1 C13 C14 -83.65(15) . . . . ?
Cu1 N1 C13 C14 33.80(15) . . . . ?
C22 N4 C14 C15 2.7(2) . . . . ?
Cu1 N4 C14 C15 -153.63(13) . . . . ?
C22 N4 C14 C13 -172.99(13) . . . . ?
Cu1 N4 C14 C13 30.66(15) . . . . ?
N1 C13 C14 N4 -46.52(19) . . . . ?
N1 C13 C14 C15 137.59(14) . . . . ?
N4 C14 C15 C16 -2.9(2) . . . . ?
C13 C14 C15 C16 172.63(14) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C15 C16 C17 C18 -177.38(15) . . . . ?
C15 C16 C17 C22 2.5(2) . . . . ?
C16 C17 C18 C19 -178.53(15) . . . . ?
C22 C17 C18 C19 1.6(2) . . . . ?
C17 C18 C19 C20 -0.1(2) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C19 C20 C21 C22 0.9(3) . . . . ?
C14 N4 C22 C21 179.20(14) . . . . ?
Cu1 N4 C22 C21 -31.7(2) . . . . ?
C14 N4 C22 C17 0.2(2) . . . . ?
Cu1 N4 C22 C17 149.30(11) . . . . ?
C20 C21 C22 N4 -178.36(15) . . . . ?
C20 C21 C22 C17 0.7(2) . . . . ?
C16 C17 C22 N4 -2.8(2) . . . . ?
C18 C17 C22 N4 177.12(14) . . . . ?
C16 C17 C22 C21 178.23(14) . . . . ?
C18 C17 C22 C21 -1.9(2) . . . . ?

_refine_diff_density_max         0.380
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.055

####################################################################### 
# 
# 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_RF1281_4CLO4
_database_code_depnum_ccdc_archive 'CCDC 1885302'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Institut f?r Physikalische und Theoretische Chemie, Technische Universit?t Graz, A-8010 Graz
Austria
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(BPQA)Cl]ClO4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C22 H20 Cl Cu N4, Cl O4'
_chemical_formula_sum            'C22 H20 Cl2 Cu N4 O4'
_chemical_formula_weight         538.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.3694(5)
_cell_length_b                   12.6452(5)
_cell_length_c                   14.7677(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.807(2)
_cell_angle_gamma                90
_cell_volume                     2211.20(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9818
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      29.96

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    1.268
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.852
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  0.869
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            103512
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.356
_diffrn_reflns_theta_max         30.082
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6468
_reflns_number_gt                5506
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0250P)²+1.3855P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6468
_refine_ls_number_parameters     344
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.0392
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0660
_refine_ls_wR_factor_gt          0.0626
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37415(2) 0.42412(2) 0.52466(2) 0.01055(5) Uani 1 1 d . . . . .
C1 C 0.49380(12) 0.30977(11) 0.69105(10) 0.0142(3) Uani 1 1 d . . . . .
H1A H 0.568321 0.299478 0.680005 0.017 Uiso 1 1 calc R U . . .
H1B H 0.488311 0.260575 0.741690 0.017 Uiso 1 1 calc R U . . .
N1 N 0.40261(10) 0.28663(9) 0.60296(8) 0.0121(2) Uani 1 1 d . . . . .
Cl1 Cl 0.36941(3) 0.57715(3) 0.44550(2) 0.01454(7) Uani 1 1 d . . . . .
C2 C 0.48327(12) 0.42193(11) 0.72128(10) 0.0141(3) Uani 1 1 d . . . . .
N2 N 0.42352(10) 0.48796(9) 0.65351(8) 0.0124(2) Uani 1 1 d . . . . .
N4 N 0.18531(10) 0.37812(9) 0.51056(8) 0.0123(2) Uani 1 1 d . . . . .
C4 C 0.52686(13) 0.56285(14) 0.83381(11) 0.0224(3) Uani 1 1 d . . . . .
H4 H 0.563824 0.589142 0.895234 0.027 Uiso 1 1 calc R U . . .
N3 N 0.35546(10) 0.32447(9) 0.41516(8) 0.0129(2) Uani 1 1 d . . . . .
C3 C 0.53696(13) 0.45757(13) 0.81227(10) 0.0186(3) Uani 1 1 d . . . . .
H3 H 0.579921 0.410308 0.858919 0.022 Uiso 1 1 calc R U . . .
C9 C 0.35417(13) 0.14066(12) 0.37532(12) 0.0214(3) Uani 1 1 d . . . . .
H9 H 0.368569 0.069216 0.395024 0.026 Uiso 1 1 calc R U . . .
C8 C 0.37763(12) 0.22252(11) 0.44107(10) 0.0149(3) Uani 1 1 d . . . . .
C7 C 0.43587(13) 0.20423(11) 0.54414(10) 0.0173(3) Uani 1 1 d . . . . .
H7A H 0.415409 0.133487 0.562760 0.021 Uiso 1 1 calc R U . . .
H7B H 0.518704 0.206057 0.555242 0.021 Uiso 1 1 calc R U . . .
C6 C 0.41251(12) 0.59005(11) 0.67483(11) 0.0153(3) Uani 1 1 d . . . . .
H6 H 0.369619 0.636109 0.627024 0.018 Uiso 1 1 calc R U . . .
C5 C 0.46202(13) 0.62970(13) 0.76457(11) 0.0206(3) Uani 1 1 d . . . . .
H5 H 0.451819 0.701671 0.778654 0.025 Uiso 1 1 calc R U . . .
C10 C 0.30931(13) 0.16563(14) 0.28044(12) 0.0242(3) Uani 1 1 d . . . . .
H10 H 0.293170 0.111221 0.234106 0.029 Uiso 1 1 calc R U . . .
C11 C 0.28814(13) 0.27036(14) 0.25350(11) 0.0215(3) Uani 1 1 d . . . . .
H11 H 0.258409 0.288766 0.188661 0.026 Uiso 1 1 calc R U . . .
C12 C 0.31117(12) 0.34781(12) 0.32298(10) 0.0169(3) Uani 1 1 d . . . . .
H12 H 0.295168 0.419537 0.304905 0.020 Uiso 1 1 calc R U . . .
C13 C 0.29752(12) 0.25774(12) 0.62745(10) 0.0163(3) Uani 1 1 d . . . . .
H13A H 0.297166 0.295009 0.686322 0.020 Uiso 1 1 calc R U . . .
H13B H 0.298628 0.180837 0.640242 0.020 Uiso 1 1 calc R U . . .
C14 C 0.19006(12) 0.28439(11) 0.55122(10) 0.0126(3) Uani 1 1 d . . . . .
C15 C 0.09909(12) 0.21241(11) 0.53128(10) 0.0157(3) Uani 1 1 d . . . . .
H15 H 0.107548 0.144862 0.560654 0.019 Uiso 1 1 calc R U . . .
C16 C -0.00155(12) 0.24163(11) 0.46889(10) 0.0160(3) Uani 1 1 d . . . . .
H16 H -0.064443 0.195042 0.455537 0.019 Uiso 1 1 calc R U . . .
C17 C -0.01130(12) 0.34157(11) 0.42445(10) 0.0132(3) Uani 1 1 d . . . . .
C18 C -0.11276(12) 0.37685(12) 0.35856(10) 0.0164(3) Uani 1 1 d . . . . .
H18 H -0.178438 0.333782 0.344951 0.020 Uiso 1 1 calc R U . . .
C19 C -0.11648(13) 0.47235(12) 0.31463(10) 0.0182(3) Uani 1 1 d . . . . .
H19 H -0.184360 0.495031 0.269928 0.022 Uiso 1 1 calc R U . . .
C20 C -0.01936(13) 0.53772(12) 0.33554(11) 0.0189(3) Uani 1 1 d . . . . .
H20 H -0.022562 0.603618 0.303977 0.023 Uiso 1 1 calc R U . . .
C21 C 0.07915(12) 0.50734(11) 0.40062(10) 0.0160(3) Uani 1 1 d . . . . .
H21 H 0.142984 0.552825 0.414981 0.019 Uiso 1 1 calc R U . . .
C22 C 0.08580(12) 0.40804(11) 0.44650(10) 0.0122(3) Uani 1 1 d . . . . .
Cl2A Cl 0.7005(5) 0.1030(3) 0.4302(4) 0.0199(8) Uani 0.62(4) 1 d . . P A 1
O2A O 0.7027(11) 0.1653(9) 0.3460(9) 0.0313(18) Uani 0.62(4) 1 d . U P A 1
O3A O 0.5955(10) 0.0611(9) 0.4277(10) 0.045(2) Uani 0.62(4) 1 d . . P A 1
O4A O 0.7427(10) 0.1715(7) 0.5154(6) 0.0325(15) Uani 0.62(4) 1 d . . P A 1
O1A O 0.7916(12) 0.0309(11) 0.4351(11) 0.0339(17) Uani 0.62(4) 1 d . U P A 1
Cl2B Cl 0.7076(8) 0.1035(4) 0.4343(6) 0.0169(11) Uani 0.38(4) 1 d . . P A 2
O2B O 0.6888(17) 0.1728(15) 0.3587(14) 0.031(3) Uani 0.38(4) 1 d . U P A 2
O3B O 0.5995(16) 0.0420(16) 0.4077(14) 0.039(3) Uani 0.38(4) 1 d . . P A 2
O4B O 0.716(2) 0.1593(17) 0.5135(12) 0.053(4) Uani 0.38(4) 1 d . . P A 2
O1B O 0.7820(19) 0.0120(16) 0.4469(15) 0.029(2) Uani 0.38(4) 1 d . U P A 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 N2 1.9934(12) . ?
Cu1 N3 2.0099(12) . ?
Cu1 N1 2.0612(11) . ?
Cu1 Cl1 2.2528(4) . ?
Cu1 N4 2.3572(12) . ?
C1 N1 1.4839(18) . ?
C1 C2 1.504(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
N1 C7 1.4886(18) . ?
N1 C13 1.4919(18) . ?
C2 N2 1.3481(18) . ?
C2 C3 1.390(2) . ?
N2 C6 1.3450(18) . ?
N4 C14 1.3223(17) . ?
N4 C22 1.3710(18) . ?
C4 C3 1.383(2) . ?
C4 C5 1.389(2) . ?
C4 H4 0.9500 . ?
N3 C12 1.3450(18) . ?
N3 C8 1.3501(18) . ?
C3 H3 0.9500 . ?
C9 C10 1.386(2) . ?
C9 C8 1.391(2) . ?
C9 H9 0.9500 . ?
C8 C7 1.502(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C6 C5 1.383(2) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C10 C11 1.386(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.511(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.4105(19) . ?
C15 C16 1.368(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.413(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(2) . ?
C17 C22 1.4244(19) . ?
C18 C19 1.365(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.417(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.371(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.4179(19) . ?
C21 H21 0.9500 . ?
Cl2A O3A 1.393(13) . ?
Cl2A O1A 1.435(15) . ?
Cl2A O2A 1.479(13) . ?
Cl2A O4A 1.492(12) . ?
Cl2B O4B 1.34(2) . ?
Cl2B O2B 1.385(19) . ?
Cl2B O1B 1.46(2) . ?
Cl2B O3B 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N3 162.57(5) . . ?
N2 Cu1 N1 81.41(5) . . ?
N3 Cu1 N1 83.33(5) . . ?
N2 Cu1 Cl1 95.87(4) . . ?
N3 Cu1 Cl1 98.13(4) . . ?
N1 Cu1 Cl1 172.00(3) . . ?
N2 Cu1 N4 101.92(4) . . ?
N3 Cu1 N4 83.90(4) . . ?
N1 Cu1 N4 81.11(4) . . ?
Cl1 Cu1 N4 106.84(3) . . ?
N1 C1 C2 109.70(11) . . ?
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 . . ?
C1 N1 C7 112.41(11) . . ?
C1 N1 C13 109.29(11) . . ?
C7 N1 C13 112.16(11) . . ?
C1 N1 Cu1 106.78(8) . . ?
C7 N1 Cu1 107.11(8) . . ?
C13 N1 Cu1 108.85(8) . . ?
N2 C2 C3 121.52(14) . . ?
N2 C2 C1 116.08(12) . . ?
C3 C2 C1 122.30(13) . . ?
C6 N2 C2 119.45(12) . . ?
C6 N2 Cu1 126.04(10) . . ?
C2 N2 Cu1 114.13(9) . . ?
C14 N4 C22 118.28(12) . . ?
C14 N4 Cu1 105.56(9) . . ?
C22 N4 Cu1 131.44(9) . . ?
C3 C4 C5 119.21(14) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
C12 N3 C8 119.10(13) . . ?
C12 N3 Cu1 126.52(10) . . ?
C8 N3 Cu1 113.83(10) . . ?
C4 C3 C2 118.99(14) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C10 C9 C8 118.53(15) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N3 C8 C9 121.90(14) . . ?
N3 C8 C7 115.65(12) . . ?
C9 C8 C7 122.33(13) . . ?
N1 C7 C8 110.55(11) . . ?
N1 C7 H7A 109.5 . . ?
C8 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
N2 C6 C5 121.70(14) . . ?
N2 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C5 C4 119.09(14) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C11 C10 C9 119.68(14) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 118.75(15) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
N3 C12 C11 122.02(15) . . ?
N3 C12 H12 119.0 . . ?
C11 C12 H12 119.0 . . ?
N1 C13 C14 113.91(11) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
N4 C14 C15 123.75(13) . . ?
N4 C14 C13 116.89(12) . . ?
C15 C14 C13 119.25(12) . . ?
C16 C15 C14 118.81(13) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C15 C16 C17 119.55(13) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C16 C17 C18 122.64(13) . . ?
C16 C17 C22 117.93(13) . . ?
C18 C17 C22 119.42(13) . . ?
C19 C18 C17 120.35(14) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.17(14) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C21 C20 C19 121.01(14) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 120.02(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
N4 C22 C21 119.38(13) . . ?
N4 C22 C17 121.63(12) . . ?
C21 C22 C17 118.99(13) . . ?
O3A Cl2A O1A 118.2(10) . . ?
O3A Cl2A O2A 115.1(10) . . ?
O1A Cl2A O2A 100.1(12) . . ?
O3A Cl2A O4A 109.9(6) . . ?
O1A Cl2A O4A 104.4(8) . . ?
O2A Cl2A O4A 108.2(5) . . ?
O4B Cl2B O2B 108.7(11) . . ?
O4B Cl2B O1B 114.7(13) . . ?
O2B Cl2B O1B 123.9(15) . . ?
O4B Cl2B O3B 110.0(10) . . ?
O2B Cl2B O3B 100.8(12) . . ?
O1B Cl2B O3B 96.0(15) . . ?

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
C2 C1 N1 C7 151.81(12) . . . . ?
C2 C1 N1 C13 -82.96(13) . . . . ?
C2 C1 N1 Cu1 34.62(13) . . . . ?
N1 C1 C2 N2 -20.59(17) . . . . ?
N1 C1 C2 C3 162.89(13) . . . . ?
C3 C2 N2 C6 -2.1(2) . . . . ?
C1 C2 N2 C6 -178.60(12) . . . . ?
C3 C2 N2 Cu1 171.23(11) . . . . ?
C1 C2 N2 Cu1 -5.33(16) . . . . ?
C5 C4 C3 C2 1.0(2) . . . . ?
N2 C2 C3 C4 1.2(2) . . . . ?
C1 C2 C3 C4 177.52(14) . . . . ?
C12 N3 C8 C9 -1.1(2) . . . . ?
Cu1 N3 C8 C9 170.84(11) . . . . ?
C12 N3 C8 C7 175.06(13) . . . . ?
Cu1 N3 C8 C7 -12.96(16) . . . . ?
C10 C9 C8 N3 1.6(2) . . . . ?
C10 C9 C8 C7 -174.34(14) . . . . ?
C1 N1 C7 C8 -149.35(12) . . . . ?
C13 N1 C7 C8 87.01(14) . . . . ?
Cu1 N1 C7 C8 -32.36(13) . . . . ?
N3 C8 C7 N1 31.10(17) . . . . ?
C9 C8 C7 N1 -152.72(13) . . . . ?
C2 N2 C6 C5 0.7(2) . . . . ?
Cu1 N2 C6 C5 -171.70(11) . . . . ?
N2 C6 C5 C4 1.5(2) . . . . ?
C3 C4 C5 C6 -2.3(2) . . . . ?
C8 C9 C10 C11 -0.5(2) . . . . ?
C9 C10 C11 C12 -0.9(2) . . . . ?
C8 N3 C12 C11 -0.4(2) . . . . ?
Cu1 N3 C12 C11 -171.26(11) . . . . ?
C10 C11 C12 N3 1.4(2) . . . . ?
C1 N1 C13 C14 151.38(12) . . . . ?
C7 N1 C13 C14 -83.25(14) . . . . ?
Cu1 N1 C13 C14 35.10(14) . . . . ?
C22 N4 C14 C15 1.1(2) . . . . ?
Cu1 N4 C14 C15 -157.30(12) . . . . ?
C22 N4 C14 C13 -174.93(12) . . . . ?
Cu1 N4 C14 C13 26.64(14) . . . . ?
N1 C13 C14 N4 -44.11(18) . . . . ?
N1 C13 C14 C15 139.63(13) . . . . ?
N4 C14 C15 C16 -2.4(2) . . . . ?
C13 C14 C15 C16 173.63(13) . . . . ?
C14 C15 C16 C17 1.5(2) . . . . ?
C15 C16 C17 C18 179.58(14) . . . . ?
C15 C16 C17 C22 0.4(2) . . . . ?
C16 C17 C18 C19 -177.30(14) . . . . ?
C22 C17 C18 C19 1.9(2) . . . . ?
C17 C18 C19 C20 -0.9(2) . . . . ?
C18 C19 C20 C21 -0.8(2) . . . . ?
C19 C20 C21 C22 1.5(2) . . . . ?
C14 N4 C22 C21 -178.84(13) . . . . ?
Cu1 N4 C22 C21 -27.02(19) . . . . ?
C14 N4 C22 C17 0.9(2) . . . . ?
Cu1 N4 C22 C17 152.71(10) . . . . ?
C20 C21 C22 N4 179.18(14) . . . . ?
C20 C21 C22 C17 -0.6(2) . . . . ?
C16 C17 C22 N4 -1.7(2) . . . . ?
C18 C17 C22 N4 179.15(13) . . . . ?
C16 C17 C22 C21 178.07(13) . . . . ?
C18 C17 C22 C21 -1.1(2) . . . . ?

_refine_diff_density_max         0.440
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.066

####################################################################### 
# 
# 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_RF1279_7CLO4
_database_code_depnum_ccdc_archive 'CCDC 1885305'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Institut f?r Physikalische und Theoretische Chemie, Technische Universit?t Graz, A-8010 Graz
Austria
;
_audit_update_record             
;
2018-12-14 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(L2)Cl]Clo4'
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Cl Cu N4 O2, Cl O4'
_chemical_formula_sum            'C20 H22 Cl2 Cu N4 O6'
_chemical_formula_weight         548.87

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   9.2019(5)
_cell_length_b                   11.2119(6)
_cell_length_c                   21.9518(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2264.8(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9825
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      30.01

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_F_000             1124
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.090
_exptl_absorpt_coefficient_mu    1.246
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55536
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.400
_diffrn_reflns_theta_max         30.089
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6635
_reflns_number_gt                6264
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0251P)²+0.3199P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2606 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.003(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6635
_refine_ls_number_parameters     346
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0247
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0528
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.48573(2) 0.82842(2) 0.56176(2) 0.01227(6) Uani 1 1 d . . . . .
Cl1 Cl 0.60149(5) 0.70664(4) 0.49812(2) 0.01789(10) Uani 1 1 d . . . . .
O1 O 0.14585(16) 1.18645(12) 0.51508(6) 0.0173(3) Uani 1 1 d . . . . .
N1 N 0.37929(19) 0.93994(15) 0.62084(7) 0.0125(3) Uani 1 1 d . . . . .
C1 C 0.2452(2) 0.87949(18) 0.64028(9) 0.0155(4) Uani 1 1 d . . . . .
H1A H 0.166313 0.897741 0.611047 0.019 Uiso 1 1 calc R U . . .
H1B H 0.215597 0.910022 0.680746 0.019 Uiso 1 1 calc R U . . .
O2 O 0.13855(17) 1.15455(13) 0.39159(6) 0.0207(3) Uani 1 1 d . . . . .
N2 N 0.37427(19) 0.70282(15) 0.60915(7) 0.0154(3) Uani 1 1 d . . . . .
C2 C 0.2660(2) 0.74671(18) 0.64380(9) 0.0155(4) Uani 1 1 d . . . . .
N3 N 0.66591(19) 0.91810(15) 0.59816(8) 0.0161(3) Uani 1 1 d . . . . .
C3 C 0.1742(2) 0.6733(2) 0.67711(9) 0.0199(4) Uani 1 1 d . . . . .
H3 H 0.099288 0.706377 0.701640 0.024 Uiso 1 1 calc R U . . .
N4 N 0.40754(18) 0.94653(14) 0.49817(7) 0.0129(3) Uani 1 1 d . . . . .
C4 C 0.1937(3) 0.5508(2) 0.67396(10) 0.0236(5) Uani 1 1 d . . . . .
H4 H 0.131953 0.498719 0.696177 0.028 Uiso 1 1 calc R U . . .
C5 C 0.3043(3) 0.5054(2) 0.63807(10) 0.0246(5) Uani 1 1 d . . . . .
H5 H 0.319472 0.421797 0.635221 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3926(3) 0.58393(19) 0.60637(10) 0.0206(4) Uani 1 1 d . . . . .
H6 H 0.468671 0.552734 0.581822 0.025 Uiso 1 1 calc R U . . .
C8 C 0.6309(2) 0.98255(18) 0.64785(9) 0.0168(4) Uani 1 1 d . . . . .
C7 C 0.4816(2) 0.95757(17) 0.67270(8) 0.0167(4) Uani 1 1 d . . . . .
H7A H 0.483852 0.885083 0.698436 0.020 Uiso 1 1 calc R U . . .
H7B H 0.448778 1.025305 0.698158 0.020 Uiso 1 1 calc R U . . .
C9 C 0.7253(3) 1.0641(2) 0.67352(10) 0.0236(5) Uani 1 1 d . . . . .
H9 H 0.698088 1.108552 0.708546 0.028 Uiso 1 1 calc R U . . .
C10 C 0.8615(3) 1.0796(2) 0.64687(12) 0.0293(5) Uani 1 1 d . . . . .
H10 H 0.928951 1.134895 0.663468 0.035 Uiso 1 1 calc R U . . .
C11 C 0.8969(2) 1.0131(2) 0.59573(11) 0.0264(5) Uani 1 1 d . . . . .
H11 H 0.988495 1.022919 0.576415 0.032 Uiso 1 1 calc R U . . .
C12 C 0.7973(2) 0.93245(19) 0.57334(10) 0.0202(4) Uani 1 1 d . . . . .
H12 H 0.823060 0.885373 0.539011 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3271(2) 1.03544(16) 0.52226(8) 0.0119(4) Uani 1 1 d . . . . .
C15 C 0.2364(2) 1.10549(17) 0.48717(9) 0.0135(4) Uani 1 1 d . . . . .
C16 C 0.2316(2) 1.08620(17) 0.42364(9) 0.0152(4) Uani 1 1 d . . . . .
C17 C 0.3197(2) 0.99728(18) 0.39911(9) 0.0184(4) Uani 1 1 d . . . . .
H17 H 0.322586 0.984183 0.356368 0.022 Uiso 1 1 calc R U . . .
C18 C 0.4024(2) 0.92877(17) 0.43785(9) 0.0158(4) Uani 1 1 d . . . . .
H18 H 0.458526 0.865782 0.421010 0.019 Uiso 1 1 calc R U . . .
C19 C 0.1881(3) 1.30914(18) 0.50690(12) 0.0275(5) Uani 1 1 d . . . . .
H19A H 0.180280 1.330425 0.463726 0.041 Uiso 1 1 calc R U . . .
H19B H 0.288706 1.319789 0.520466 0.041 Uiso 1 1 calc R U . . .
H19C H 0.123962 1.360662 0.530948 0.041 Uiso 1 1 calc R U . . .
C20 C 0.1351(3) 1.1353(2) 0.32679(9) 0.0268(5) Uani 1 1 d . . . . .
H20A H 0.059884 1.185792 0.308516 0.040 Uiso 1 1 calc R U . . .
H20B H 0.113111 1.051307 0.318456 0.040 Uiso 1 1 calc R U . . .
H20C H 0.229844 1.155568 0.309261 0.040 Uiso 1 1 calc R U . . .
C13 C 0.3468(2) 1.05521(17) 0.58993(8) 0.0144(4) Uani 1 1 d . . . . .
H13A H 0.427605 1.111908 0.596905 0.017 Uiso 1 1 calc R U . . .
H13B H 0.257163 1.090236 0.607282 0.017 Uiso 1 1 calc R U . . .
Cl2A Cl 0.2277(8) 0.2050(7) 0.7478(2) 0.0203(9) Uani 0.58(2) 1 d . . P A 1
O3A O 0.2168(18) 0.2479(7) 0.6859(3) 0.068(3) Uani 0.58(2) 1 d . U P A 1
O4A O 0.1616(16) 0.2736(13) 0.7956(7) 0.059(3) Uani 0.58(2) 1 d . U P A 1
O5A O 0.3762(11) 0.1976(10) 0.7670(8) 0.068(3) Uani 0.58(2) 1 d . U P A 1
O6A O 0.1757(19) 0.0843(16) 0.7472(7) 0.022(2) Uani 0.58(2) 1 d . U P A 1
Cl2B Cl 0.2139(11) 0.2151(9) 0.7452(4) 0.0197(12) Uani 0.42(2) 1 d . . P A 2
O4B O 0.1514(16) 0.2958(12) 0.7832(7) 0.0253(17) Uani 0.42(2) 1 d . U P A 2
O5B O 0.3675(15) 0.2228(13) 0.7412(7) 0.052(3) Uani 0.42(2) 1 d . U P A 2
O3B O 0.1527(17) 0.2571(11) 0.6908(8) 0.071(4) Uani 0.42(2) 1 d . U P A 2
O6B O 0.155(2) 0.097(2) 0.7553(9) 0.017(2) Uani 0.42(2) 1 d . U P A 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 N2 2.0291(17) . ?
Cu1 N1 2.0505(16) . ?
Cu1 N4 2.0542(17) . ?
Cu1 N3 2.0973(18) . ?
Cu1 Cl1 2.2250(5) . ?
O1 C15 1.376(2) . ?
O1 C19 1.441(2) . ?
N1 C1 1.471(3) . ?
N1 C13 1.490(2) . ?
N1 C7 1.490(2) . ?
C1 C2 1.503(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
O2 C16 1.347(2) . ?
O2 C20 1.439(2) . ?
N2 C2 1.347(3) . ?
N2 C6 1.345(3) . ?
C2 C3 1.388(3) . ?
N3 C12 1.336(3) . ?
N3 C8 1.347(3) . ?
C3 C4 1.387(3) . ?
C3 H3 0.9500 . ?
N4 C18 1.340(2) . ?
N4 C14 1.350(2) . ?
C4 C5 1.384(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.381(3) . ?
C8 C7 1.505(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C9 C10 1.394(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(3) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C14 C15 1.381(3) . ?
C14 C13 1.513(3) . ?
C15 C16 1.412(3) . ?
C16 C17 1.393(3) . ?
C17 C18 1.375(3) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
Cl2A O5A 1.433(13) . ?
Cl2A O4A 1.437(14) . ?
Cl2A O6A 1.44(2) . ?
Cl2A O3A 1.443(9) . ?
Cl2B O4B 1.357(18) . ?
Cl2B O3B 1.401(17) . ?
Cl2B O5B 1.419(15) . ?
Cl2B O6B 1.45(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 81.81(6) . . ?
N2 Cu1 N4 128.22(7) . . ?
N1 Cu1 N4 82.50(6) . . ?
N2 Cu1 N3 122.48(7) . . ?
N1 Cu1 N3 81.04(7) . . ?
N4 Cu1 N3 103.11(7) . . ?
N2 Cu1 Cl1 97.93(5) . . ?
N1 Cu1 Cl1 179.65(5) . . ?
N4 Cu1 Cl1 97.85(5) . . ?
N3 Cu1 Cl1 98.91(5) . . ?
C15 O1 C19 114.27(16) . . ?
C1 N1 C13 111.31(16) . . ?
C1 N1 C7 111.67(15) . . ?
C13 N1 C7 111.07(16) . . ?
C1 N1 Cu1 107.65(12) . . ?
C13 N1 Cu1 109.67(11) . . ?
C7 N1 Cu1 105.21(12) . . ?
N1 C1 C2 111.36(17) . . ?
N1 C1 H1A 109.4 . . ?
C2 C1 H1A 109.4 . . ?
N1 C1 H1B 109.4 . . ?
C2 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C16 O2 C20 116.40(17) . . ?
C2 N2 C6 118.73(19) . . ?
C2 N2 Cu1 114.20(13) . . ?
C6 N2 Cu1 126.95(15) . . ?
N2 C2 C3 122.09(19) . . ?
N2 C2 C1 115.29(18) . . ?
C3 C2 C1 122.48(19) . . ?
C12 N3 C8 118.79(19) . . ?
C12 N3 Cu1 128.16(15) . . ?
C8 N3 Cu1 112.13(14) . . ?
C4 C3 C2 118.8(2) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C18 N4 C14 118.52(17) . . ?
C18 N4 Cu1 126.03(13) . . ?
C14 N4 Cu1 113.70(13) . . ?
C5 C4 C3 119.2(2) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 118.9(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
N2 C6 C5 122.2(2) . . ?
N2 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N3 C8 C9 122.4(2) . . ?
N3 C8 C7 114.31(18) . . ?
C9 C8 C7 123.34(19) . . ?
N1 C7 C8 108.94(15) . . ?
N1 C7 H7A 109.9 . . ?
C8 C7 H7A 109.9 . . ?
N1 C7 H7B 109.9 . . ?
C8 C7 H7B 109.9 . . ?
H7A C7 H7B 108.3 . . ?
C8 C9 C10 118.5(2) . . ?
C8 C9 H9 120.8 . . ?
C10 C9 H9 120.8 . . ?
C11 C10 C9 118.9(2) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C12 C11 C10 119.1(2) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
N3 C12 C11 122.4(2) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
N4 C14 C15 122.20(17) . . ?
N4 C14 C13 115.29(17) . . ?
C15 C14 C13 122.48(17) . . ?
O1 C15 C14 119.52(17) . . ?
O1 C15 C16 121.45(18) . . ?
C14 C15 C16 118.87(18) . . ?
O2 C16 C17 125.10(18) . . ?
O2 C16 C15 116.64(18) . . ?
C17 C16 C15 118.24(18) . . ?
C18 C17 C16 118.85(18) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
N4 C18 C17 123.21(18) . . ?
N4 C18 H18 118.4 . . ?
C17 C18 H18 118.4 . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 H20A 109.5 . . ?
O2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N1 C13 C14 110.13(15) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O5A Cl2A O4A 102.7(9) . . ?
O5A Cl2A O6A 105.4(10) . . ?
O4A Cl2A O6A 111.8(7) . . ?
O5A Cl2A O3A 111.2(6) . . ?
O4A Cl2A O3A 118.7(10) . . ?
O6A Cl2A O3A 106.4(8) . . ?
O4B Cl2B O3B 97.4(11) . . ?
O4B Cl2B O5B 114.8(9) . . ?
O3B Cl2B O5B 109.1(8) . . ?
O4B Cl2B O6B 110.8(10) . . ?
O3B Cl2B O6B 106.7(11) . . ?
O5B Cl2B O6B 116.0(13) . . ?

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 153.39(16) . . . . ?
C7 N1 C1 C2 -81.8(2) . . . . ?
Cu1 N1 C1 C2 33.17(18) . . . . ?
C6 N2 C2 C3 0.7(3) . . . . ?
Cu1 N2 C2 C3 177.01(15) . . . . ?
C6 N2 C2 C1 -175.10(19) . . . . ?
Cu1 N2 C2 C1 1.2(2) . . . . ?
N1 C1 C2 N2 -23.6(2) . . . . ?
N1 C1 C2 C3 160.61(18) . . . . ?
N2 C2 C3 C4 -0.8(3) . . . . ?
C1 C2 C3 C4 174.8(2) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C2 N2 C6 C5 -0.3(3) . . . . ?
Cu1 N2 C6 C5 -175.99(16) . . . . ?
C4 C5 C6 N2 -0.2(3) . . . . ?
C12 N3 C8 C9 0.9(3) . . . . ?
Cu1 N3 C8 C9 -169.06(16) . . . . ?
C12 N3 C8 C7 -178.87(17) . . . . ?
Cu1 N3 C8 C7 11.2(2) . . . . ?
C1 N1 C7 C8 162.23(16) . . . . ?
C13 N1 C7 C8 -72.87(19) . . . . ?
Cu1 N1 C7 C8 45.73(17) . . . . ?
N3 C8 C7 N1 -38.7(2) . . . . ?
C9 C8 C7 N1 141.48(19) . . . . ?
N3 C8 C9 C10 -0.1(3) . . . . ?
C7 C8 C9 C10 179.67(19) . . . . ?
C8 C9 C10 C11 0.1(3) . . . . ?
C9 C10 C11 C12 -0.9(3) . . . . ?
C8 N3 C12 C11 -1.8(3) . . . . ?
Cu1 N3 C12 C11 166.38(16) . . . . ?
C10 C11 C12 N3 1.8(3) . . . . ?
C18 N4 C14 C15 2.3(3) . . . . ?
Cu1 N4 C14 C15 -163.59(15) . . . . ?
C18 N4 C14 C13 -175.95(17) . . . . ?
Cu1 N4 C14 C13 18.2(2) . . . . ?
C19 O1 C15 C14 108.1(2) . . . . ?
C19 O1 C15 C16 -76.4(2) . . . . ?
N4 C14 C15 O1 173.26(17) . . . . ?
C13 C14 C15 O1 -8.6(3) . . . . ?
N4 C14 C15 C16 -2.3(3) . . . . ?
C13 C14 C15 C16 175.80(18) . . . . ?
C20 O2 C16 C17 -2.1(3) . . . . ?
C20 O2 C16 C15 179.45(18) . . . . ?
O1 C15 C16 O2 2.8(3) . . . . ?
C14 C15 C16 O2 178.23(17) . . . . ?
O1 C15 C16 C17 -175.81(18) . . . . ?
C14 C15 C16 C17 -0.3(3) . . . . ?
O2 C16 C17 C18 -175.58(19) . . . . ?
C15 C16 C17 C18 2.9(3) . . . . ?
C14 N4 C18 C17 0.4(3) . . . . ?
Cu1 N4 C18 C17 164.39(16) . . . . ?
C16 C17 C18 N4 -3.0(3) . . . . ?
C1 N1 C13 C14 -89.46(19) . . . . ?
C7 N1 C13 C14 145.44(17) . . . . ?
Cu1 N1 C13 C14 29.6(2) . . . . ?
N4 C14 C13 N1 -32.1(2) . . . . ?
C15 C14 C13 N1 149.69(18) . . . . ?

_refine_diff_density_max         0.311
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_rf1393n_6PF6
_database_code_depnum_ccdc_archive 'CCDC 1885307'
loop_
_audit_author_name
_audit_author_address
'Franz A. Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2019-03-07 deposited with the CCDC.	2019-03-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(L1)Cl]PF6'
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H24 Cl Cu N4 O, F6 P'
_chemical_formula_sum            'C21 H24 Cl Cu F6 N4 O P'
_chemical_formula_weight         592.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.5459(10)
_cell_length_b                   18.4758(12)
_cell_length_c                   18.4808(13)
_cell_angle_alpha                97.653(3)
_cell_angle_beta                 93.831(3)
_cell_angle_gamma                93.870(3)
_cell_volume                     4896.8(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.00

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_F_000             2408
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.135
_shelx_estimated_absorpt_T_min   0.857
_shelx_estimated_absorpt_T_max   0.915
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8480
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            305982
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_av_R_equivalents  0.0990
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.115
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             21360
_reflns_number_gt                16702
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0831P)²+14.0904P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         21360
_refine_ls_number_parameters     1262
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0648
_refine_ls_wR_factor_ref         0.1852
_refine_ls_wR_factor_gt          0.1651
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.26961(5) 0.08033(4) 0.77209(4) 0.02234(17) Uani 1 1 d . . . . .
F1 F 0.0649(3) 0.2466(2) 0.4613(2) 0.0486(11) Uani 1 1 d . . . . .
O1 O 0.5974(4) 0.2918(4) 0.9138(3) 0.072(2) Uani 1 1 d . . . . .
N1 N 0.2244(3) 0.1800(2) 0.7626(3) 0.0169(10) Uani 1 1 d . . . . .
P1 P 0.14370(11) 0.29170(8) 0.42714(8) 0.0225(3) Uani 1 1 d . . . . .
Cl1 Cl 0.32614(12) -0.02764(10) 0.78351(12) 0.0438(5) Uani 1 1 d . . . . .
Cu4 Cu 0.27088(5) 0.59578(4) 0.27227(4) 0.02086(17) Uani 1 1 d . . . . .
C4 C 0.4579(5) 0.2666(4) 0.8379(4) 0.0349(16) Uani 1 1 d . . . . .
N4 N 0.2406(3) 0.0648(3) 0.6599(3) 0.0238(11) Uani 1 1 d . . . . .
F4 F 0.1808(3) 0.3288(2) 0.5069(2) 0.0464(11) Uani 1 1 d . . . . .
P4 P 0.13262(11) 0.92903(8) 0.28652(8) 0.0222(3) Uani 1 1 d . . . . .
Cl4 Cl 0.33913(11) 0.49759(10) 0.29724(10) 0.0385(4) Uani 1 1 d . . . . .
F9 F 0.9235(4) 0.5946(3) 1.1459(3) 0.0661(15) Uani 1 1 d . . . . .
N9 N 0.2092(3) 0.7554(3) 0.6749(2) 0.0192(10) Uani 1 1 d . . . . .
C9 C 0.5906(6) 0.3198(5) 0.9902(4) 0.064(3) Uani 1 1 d . . . . .
H9A H 0.569835 0.369414 0.994104 0.097 Uiso 1 1 calc R U . . .
H9AB H 0.651319 0.320959 1.016918 0.097 Uiso 1 1 calc R U . . .
H9AC H 0.546139 0.287842 1.011192 0.097 Uiso 1 1 calc R U . . .
F8 F 0.7788(3) 0.6141(3) 1.1761(3) 0.0594(14) Uani 1 1 d . . . . .
N8 N 0.8393(3) 0.6556(3) 0.9192(2) 0.0169(10) Uani 1 1 d . . . . .
C8 C 0.6982(4) 0.7358(4) 0.7608(3) 0.0278(14) Uani 1 1 d . . . . .
H8A H 0.715219 0.722915 0.709980 0.033 Uiso 1 1 calc R U . . .
H8AB H 0.681815 0.787251 0.766900 0.033 Uiso 1 1 calc R U . . .
F7 F 0.8296(3) 0.5001(2) 1.1714(3) 0.0475(12) Uani 1 1 d . . . . .
N7 N 0.7548(3) 0.8283(3) 0.9287(3) 0.0233(11) Uani 1 1 d . . . . .
C7 C 0.4493(4) 0.1238(4) 0.8673(4) 0.0350(16) Uani 1 1 d . . . . .
H7 H 0.444669 0.074848 0.877902 0.042 Uiso 1 1 calc R U . . .
F6 F 0.2215(3) 0.3393(3) 0.3916(3) 0.0608(14) Uani 1 1 d . . . . .
N6 N 0.6135(3) 0.6714(3) 0.8439(3) 0.0258(11) Uani 1 1 d . . . . .
C6 C 0.5239(5) 0.1708(5) 0.8995(4) 0.0426(19) Uani 1 1 d . . . . .
F5 F 0.2112(4) 0.2289(3) 0.4303(3) 0.0691(16) Uani 1 1 d . . . . .
N5 N 0.7778(3) 0.7282(3) 0.8127(2) 0.0166(10) Uani 1 1 d . . . . .
C5 C 0.5246(4) 0.2424(4) 0.8851(4) 0.0349(17) Uani 1 1 d . . . . .
C10 C 0.5996(5) 0.1424(6) 0.9462(5) 0.066(3) Uani 1 1 d . . . . .
H10A H 0.657723 0.145337 0.922399 0.100 Uiso 1 1 calc R U . . .
H10B H 0.582637 0.091333 0.951828 0.100 Uiso 1 1 calc R U . . .
H10C H 0.607421 0.172225 0.994507 0.100 Uiso 1 1 calc R U . . .
F10 F 0.9514(3) 0.5470(2) 1.2478(3) 0.0550(13) Uani 1 1 d . . . . .
C11 C 0.1284(4) 0.1413(3) 0.8582(3) 0.0185(12) Uani 1 1 d . . . . .
N11 N 0.2381(4) 0.6580(3) 0.5592(3) 0.0244(11) Uani 1 1 d . . . . .
F11 F 0.8061(4) 0.5655(3) 1.2791(3) 0.0743(18) Uani 1 1 d . . . . .
C13 C 0.0579(4) 0.1494(3) 0.9051(3) 0.0244(13) Uani 1 1 d . . . . .
H13 H 0.036232 0.196183 0.919116 0.029 Uiso 1 1 calc R U . . .
F13 F 1.0580(3) 0.8442(3) 0.9055(3) 0.0578(13) Uani 1 1 d . . . . .
N13 N 0.2115(3) 0.6880(3) 0.2514(3) 0.0219(10) Uani 1 1 d . . . . .
F12 F 0.8999(3) 0.6598(2) 1.2540(3) 0.0500(12) Uani 1 1 d . . . . .
N12 N 0.1514(3) 0.8345(3) 0.5726(2) 0.0160(9) Uani 1 1 d . . . . .
C12 C 0.1773(4) 0.2054(3) 0.8298(3) 0.0219(12) Uani 1 1 d . . . . .
H12A H 0.131903 0.240565 0.818229 0.026 Uiso 1 1 calc R U . . .
H12B H 0.223529 0.230923 0.868074 0.026 Uiso 1 1 calc R U . . .
C14 C 0.0196(4) 0.0877(4) 0.9311(3) 0.0269(14) Uani 1 1 d . . . . .
H14 H -0.027973 0.092304 0.963830 0.032 Uiso 1 1 calc R U . . .
F14 F 1.2072(3) 0.8326(3) 0.8787(3) 0.0544(13) Uani 1 1 d . . . . .
F16 F 1.0592(3) 0.7451(3) 0.9608(3) 0.0564(13) Uani 1 1 d . . . . .
N16 N 0.2472(3) 0.5702(3) 0.1596(3) 0.0204(10) Uani 1 1 d . . . . .
C16 C 0.0505(4) 0.0202(3) 0.9095(3) 0.0263(13) Uani 1 1 d . . . . .
H16 H 0.023998 -0.022317 0.926188 0.032 Uiso 1 1 calc R U . . .
F15 F 1.0986(4) 0.7399(3) 0.8442(2) 0.0570(13) Uani 1 1 d . . . . .
N15 N 0.1586(3) 0.5859(3) 0.3336(3) 0.0194(10) Uani 1 1 d . . . . .
C15 C 0.1207(4) 0.0154(3) 0.8630(3) 0.0184(12) Uani 1 1 d . . . . .
H15 H 0.142808 -0.031120 0.848359 0.022 Uiso 1 1 calc R U . . .
C17 C 0.1603(4) 0.1715(3) 0.6964(3) 0.0243(13) Uani 1 1 d . . . . .
H17A H 0.153665 0.219844 0.679843 0.029 Uiso 1 1 calc R U . . .
H17B H 0.098665 0.151895 0.707691 0.029 Uiso 1 1 calc R U . . .
F17 F 1.1669(3) 0.8392(3) 0.9949(2) 0.0562(14) Uani 1 1 d . . . . .
F18 F 1.2087(4) 0.7332(3) 0.9348(3) 0.0688(15) Uani 1 1 d . . . . .
C18 C 0.1965(4) 0.1202(3) 0.6368(3) 0.0243(13) Uani 1 1 d . . . . .
F19 F 0.0602(3) 0.9709(2) 0.2416(2) 0.0413(10) Uani 1 1 d . . . . .
C19 C 0.1831(5) 0.1260(4) 0.5631(4) 0.0378(17) Uani 1 1 d . . . . .
H19 H 0.152822 0.165643 0.547031 0.045 Uiso 1 1 calc R U . . .
F20 F 0.2085(3) 0.9425(3) 0.2304(2) 0.0489(12) Uani 1 1 d . . . . .
C20 C 0.2153(5) 0.0716(5) 0.5127(4) 0.047(2) Uani 1 1 d . . . . .
H20 H 0.208519 0.074863 0.461778 0.056 Uiso 1 1 calc R U . . .
F21 F 0.0968(3) 0.8519(2) 0.2378(2) 0.0438(11) Uani 1 1 d . . . . .
C21 C 0.2564(5) 0.0140(4) 0.5366(4) 0.0390(18) Uani 1 1 d . . . . .
H21 H 0.275680 -0.024299 0.502751 0.047 Uiso 1 1 calc R U . . .
C22 C 0.2694(5) 0.0127(4) 0.6113(4) 0.0345(16) Uani 1 1 d . . . . .
H22 H 0.299709 -0.026408 0.628533 0.041 Uiso 1 1 calc R U . . .
F22 F 0.0559(3) 0.9157(2) 0.3427(2) 0.0443(10) Uani 1 1 d . . . . .
C23 C 0.4587(5) 0.3445(4) 0.8241(4) 0.0453(19) Uani 1 1 d . . . . .
H23A H 0.452646 0.346135 0.771248 0.068 Uiso 1 1 calc R U . . .
H23B H 0.517067 0.370930 0.845224 0.068 Uiso 1 1 calc R U . . .
H23C H 0.407007 0.367444 0.846860 0.068 Uiso 1 1 calc R U . . .
F23 F 0.1684(3) 1.0057(2) 0.3350(2) 0.0397(10) Uani 1 1 d . . . . .
C24 C 0.6156(4) 0.6861(3) 0.7741(3) 0.0252(13) Uani 1 1 d . . . . .
F24 F 0.2034(3) 0.8877(2) 0.3324(2) 0.0364(9) Uani 1 1 d . . . . .
C25 C 0.5467(5) 0.6556(4) 0.7202(3) 0.0299(15) Uani 1 1 d . . . . .
C27 C 0.4702(4) 0.5978(4) 0.8140(4) 0.0366(16) Uani 1 1 d . . . . .
C26 C 0.4745(4) 0.6114(4) 0.7431(4) 0.0355(16) Uani 1 1 d . . . . .
C28 C 0.5430(4) 0.6286(4) 0.8629(4) 0.0342(15) Uani 1 1 d . . . . .
H28 H 0.543323 0.619128 0.912191 0.041 Uiso 1 1 calc R U . . .
C29 C 0.5517(5) 0.6688(4) 0.6420(3) 0.0363(16) Uani 1 1 d . . . . .
H29A H 0.599839 0.640610 0.619762 0.054 Uiso 1 1 calc R U . . .
H29B H 0.566694 0.721109 0.640507 0.054 Uiso 1 1 calc R U . . .
H29C H 0.492009 0.653399 0.614697 0.054 Uiso 1 1 calc R U . . .
C2 C 0.3077(4) 0.2310(3) 0.7561(4) 0.0284(14) Uani 1 1 d . . . . .
H2A H 0.292934 0.282503 0.768689 0.034 Uiso 1 1 calc R U . . .
H2AB H 0.326289 0.224281 0.705239 0.034 Uiso 1 1 calc R U . . .
Cu2 Cu 0.72677(5) 0.71548(4) 0.91086(4) 0.01913(16) Uani 1 1 d . . . . .
O2 O 0.4048(3) 0.5807(3) 0.6905(3) 0.0496(14) Uani 1 1 d . . . . .
N2 N 0.3825(3) 0.1452(3) 0.8211(3) 0.0310(12) Uani 1 1 d . . . . .
F2 F 0.1050(3) 0.2564(2) 0.3466(2) 0.0483(11) Uani 1 1 d . . . . .
P2 P 0.86428(11) 0.58016(8) 1.21275(8) 0.0217(3) Uani 1 1 d . . . . .
Cl2 Cl 0.66830(11) 0.69780(9) 1.01669(8) 0.0289(3) Uani 1 1 d . . . . .
C31 C 0.3888(5) 0.5525(5) 0.8381(5) 0.055(2) Uani 1 1 d . . . . .
H31A H 0.331019 0.573583 0.824900 0.082 Uiso 1 1 calc R U . . .
H31B H 0.395912 0.552837 0.891255 0.082 Uiso 1 1 calc R U . . .
H31C H 0.387317 0.501958 0.813572 0.082 Uiso 1 1 calc R U . . .
C30 C 0.4084(6) 0.5040(5) 0.6662(5) 0.063(3) Uani 1 1 d . . . . .
H30A H 0.345590 0.480162 0.659795 0.095 Uiso 1 1 calc R U . . .
H30B H 0.445116 0.482127 0.702832 0.095 Uiso 1 1 calc R U . . .
H30C H 0.436974 0.497366 0.619493 0.095 Uiso 1 1 calc R U . . .
C32 C 0.8430(4) 0.7951(3) 0.8251(3) 0.0277(14) Uani 1 1 d . . . . .
H32A H 0.851334 0.813688 0.777961 0.033 Uiso 1 1 calc R U . . .
H32B H 0.903921 0.782768 0.845068 0.033 Uiso 1 1 calc R U . . .
C34 C 0.8253(5) 0.9284(4) 0.8770(4) 0.0338(15) Uani 1 1 d . . . . .
H34 H 0.859558 0.945111 0.839621 0.041 Uiso 1 1 calc R U . . .
C33 C 0.8058(4) 0.8538(4) 0.8783(3) 0.0275(14) Uani 1 1 d . . . . .
C36 C 0.7423(5) 0.9520(4) 0.9824(4) 0.0352(16) Uani 1 1 d . . . . .
H36 H 0.719338 0.985551 1.019158 0.042 Uiso 1 1 calc R U . . .
C35 C 0.7942(5) 0.9770(4) 0.9303(4) 0.0371(17) Uani 1 1 d . . . . .
H35 H 0.808432 1.028110 0.931275 0.045 Uiso 1 1 calc R U . . .
C38 C 0.8246(4) 0.6603(3) 0.7889(3) 0.0240(13) Uani 1 1 d . . . . .
H38A H 0.778251 0.621408 0.764726 0.029 Uiso 1 1 calc R U . . .
H38B H 0.869870 0.670502 0.753175 0.029 Uiso 1 1 calc R U . . .
C37 C 0.7238(5) 0.8773(4) 0.9809(3) 0.0304(14) Uani 1 1 d . . . . .
H37 H 0.688491 0.860005 1.017422 0.037 Uiso 1 1 calc R U . . .
C39 C 0.8731(4) 0.6347(3) 0.8536(3) 0.0195(12) Uani 1 1 d . . . . .
C3 C 0.3857(4) 0.2139(3) 0.8082(3) 0.0270(14) Uani 1 1 d . . . . .
Cu3 Cu 0.26096(5) 0.77250(4) 0.57790(4) 0.02000(17) Uani 1 1 d . . . . .
N3 N 0.1596(3) 0.0754(3) 0.8375(2) 0.0189(10) Uani 1 1 d . . . . .
F3 F 0.0762(4) 0.3564(3) 0.4222(3) 0.0602(14) Uani 1 1 d . . . . .
P3 P 1.13378(11) 0.78831(9) 0.92060(9) 0.0234(3) Uani 1 1 d . . . . .
Cl3 Cl 0.31790(11) 0.79406(10) 0.47249(8) 0.0325(4) Uani 1 1 d . . . . .
C40 C 0.9458(4) 0.5907(3) 0.8468(4) 0.0270(14) Uani 1 1 d . . . . .
H40 H 0.968889 0.577124 0.800454 0.032 Uiso 1 1 calc R U . . .
C41 C 0.9840(4) 0.5670(3) 0.9087(4) 0.0266(13) Uani 1 1 d . . . . .
H41 H 1.033863 0.536365 0.905326 0.032 Uiso 1 1 calc R U . . .
C42 C 0.9500(4) 0.5877(3) 0.9754(4) 0.0248(13) Uani 1 1 d . . . . .
H42 H 0.975843 0.571674 1.018592 0.030 Uiso 1 1 calc R U . . .
C43 C 0.8772(4) 0.6323(3) 0.9783(3) 0.0210(12) Uani 1 1 d . . . . .
H43 H 0.853639 0.646773 1.024279 0.025 Uiso 1 1 calc R U . . .
C44 C 0.2873(4) 0.7456(4) 0.7265(3) 0.0277(14) Uani 1 1 d . . . . .
H44A H 0.301319 0.693571 0.720106 0.033 Uiso 1 1 calc R U . . .
H44B H 0.270090 0.758589 0.777297 0.033 Uiso 1 1 calc R U . . .
C53 C 0.1442(4) 0.6873(3) 0.6596(4) 0.0276(14) Uani 1 1 d . . . . .
H53A H 0.084340 0.698875 0.636963 0.033 Uiso 1 1 calc R U . . .
H53B H 0.132824 0.668067 0.705970 0.033 Uiso 1 1 calc R U . . .
C52 C 0.6135(5) 0.9111(5) 0.6515(5) 0.056(2) Uani 1 1 d . . . . .
H52C H 0.668417 0.891723 0.673015 0.084 Uiso 1 1 calc R U . . .
H52D H 0.614251 0.963738 0.668400 0.084 Uiso 1 1 calc R U . . .
H52E H 0.613305 0.902991 0.597955 0.084 Uiso 1 1 calc R U . . .
C54 C 0.1867(4) 0.6304(3) 0.6084(4) 0.0259(13) Uani 1 1 d . . . . .
C57 C 0.2630(5) 0.5354(4) 0.5090(4) 0.0415(19) Uani 1 1 d . . . . .
H57 H 0.289299 0.503190 0.473003 0.050 Uiso 1 1 calc R U . . .
C61 C 0.0462(4) 0.8991(3) 0.6459(3) 0.0249(13) Uani 1 1 d . . . . .
H61 H 0.023686 0.912117 0.692553 0.030 Uiso 1 1 calc R U . . .
C60 C 0.1164(4) 0.8522(3) 0.6373(3) 0.0191(12) Uani 1 1 d . . . . .
C62 C 0.0099(4) 0.9263(3) 0.5853(4) 0.0280(13) Uani 1 1 d . . . . .
H62 H -0.039339 0.957500 0.589186 0.034 Uiso 1 1 calc R U . . .
C63 C 0.0463(4) 0.9076(3) 0.5183(3) 0.0260(13) Uani 1 1 d . . . . .
H63 H 0.022919 0.926445 0.475948 0.031 Uiso 1 1 calc R U . . .
C64 C 0.1162(4) 0.8617(3) 0.5143(3) 0.0226(13) Uani 1 1 d . . . . .
H64 H 0.140673 0.848652 0.468353 0.027 Uiso 1 1 calc R U . . .
C74 C 0.1601(4) 0.7135(3) 0.3159(3) 0.0257(13) Uani 1 1 d . . . . .
H74A H 0.109658 0.742754 0.300451 0.031 Uiso 1 1 calc R U . . .
H74B H 0.202441 0.745295 0.352880 0.031 Uiso 1 1 calc R U . . .
C75 C 0.1197(4) 0.6490(3) 0.3498(3) 0.0225(13) Uani 1 1 d . . . . .
C76 C 0.0482(4) 0.6556(3) 0.3955(3) 0.0233(13) Uani 1 1 d . . . . .
H76 H 0.021418 0.700918 0.406188 0.028 Uiso 1 1 calc R U . . .
C77 C 0.0161(4) 0.5932(4) 0.4258(3) 0.0301(15) Uani 1 1 d . . . . .
H77 H -0.031985 0.596386 0.458208 0.036 Uiso 1 1 calc R U . . .
C78 C 0.0547(4) 0.5280(3) 0.4082(3) 0.0242(13) Uani 1 1 d . . . . .
H78 H 0.033105 0.485432 0.427607 0.029 Uiso 1 1 calc R U . . .
C79 C 0.1257(4) 0.5252(3) 0.3618(3) 0.0211(12) Uani 1 1 d . . . . .
H79 H 0.152236 0.480091 0.349248 0.025 Uiso 1 1 calc R U . . .
C80 C 0.1479(4) 0.6673(3) 0.1851(4) 0.0263(13) Uani 1 1 d . . . . .
H80A H 0.132461 0.711838 0.163797 0.032 Uiso 1 1 calc R U . . .
H80B H 0.089941 0.642750 0.198025 0.032 Uiso 1 1 calc R U . . .
C81 C 0.1927(4) 0.6168(3) 0.1301(3) 0.0223(12) Uani 1 1 d . . . . .
C82 C 0.1764(5) 0.6138(4) 0.0552(4) 0.0345(16) Uani 1 1 d . . . . .
H82 H 0.138310 0.646966 0.034995 0.041 Uiso 1 1 calc R U . . .
C83 C 0.2179(5) 0.5601(4) 0.0096(3) 0.0367(17) Uani 1 1 d . . . . .
H83 H 0.209267 0.557265 -0.042178 0.044 Uiso 1 1 calc R U . . .
C84 C 0.2703(5) 0.5124(4) 0.0401(4) 0.0352(16) Uani 1 1 d . . . . .
H84 H 0.296768 0.474790 0.009983 0.042 Uiso 1 1 calc R U . . .
C85 C 0.2848(5) 0.5193(3) 0.1157(3) 0.0307(15) Uani 1 1 d . . . . .
H85 H 0.322872 0.486556 0.136780 0.037 Uiso 1 1 calc R U . . .
C59 C 0.1616(4) 0.8217(4) 0.7013(3) 0.0266(14) Uani 1 1 d . . . . .
H59A H 0.206985 0.859294 0.729120 0.032 Uiso 1 1 calc R U . . .
H59B H 0.114278 0.808787 0.734409 0.032 Uiso 1 1 calc R U . . .
C58 C 0.2758(5) 0.6111(4) 0.5102(4) 0.0331(15) Uani 1 1 d . . . . .
H58 H 0.312372 0.629919 0.475180 0.040 Uiso 1 1 calc R U . . .
C56 C 0.2117(5) 0.5082(4) 0.5605(5) 0.0428(19) Uani 1 1 d . . . . .
H56 H 0.202753 0.456827 0.560794 0.051 Uiso 1 1 calc R U . . .
C55 C 0.1735(5) 0.5560(4) 0.6116(4) 0.0395(18) Uani 1 1 d . . . . .
H55 H 0.138869 0.538319 0.648316 0.047 Uiso 1 1 calc R U . . .
C51 C 0.5822(6) 0.9630(5) 0.8269(5) 0.067(3) Uani 1 1 d . . . . .
H51A H 0.546619 0.966165 0.870252 0.100 Uiso 1 1 calc R U . . .
H51B H 0.550969 0.987268 0.789262 0.100 Uiso 1 1 calc R U . . .
H51C H 0.644261 0.987037 0.840271 0.100 Uiso 1 1 calc R U . . .
C50 C 0.4352(5) 0.8063(4) 0.8464(4) 0.0416(18) Uani 1 1 d . . . . .
H50A H 0.416941 0.754433 0.847267 0.062 Uiso 1 1 calc R U . . .
H50B H 0.388454 0.836321 0.868271 0.062 Uiso 1 1 calc R U . . .
H50C H 0.494943 0.819421 0.874488 0.062 Uiso 1 1 calc R U . . .
C49 C 0.4533(4) 0.8452(4) 0.6260(4) 0.0318(14) Uani 1 1 d . . . . .
H49A H 0.456025 0.853278 0.576478 0.038 Uiso 1 1 calc R U . . .
C48 C 0.5269(4) 0.8720(4) 0.6748(4) 0.0396(16) Uani 1 1 d . . . . .
C47 C 0.5181(5) 0.8602(4) 0.7473(4) 0.0362(16) Uani 1 1 d . . . . .
C46 C 0.4434(4) 0.8199(4) 0.7681(3) 0.0304(14) Uani 1 1 d . . . . .
C45 C 0.3735(4) 0.7936(3) 0.7144(3) 0.0242(13) Uani 1 1 d . . . . .
N10 N 0.3777(3) 0.8081(3) 0.6445(3) 0.0255(11) Uani 1 1 d . . . . .
O3 O 0.5892(3) 0.8873(3) 0.7989(3) 0.0417(12) Uani 1 1 d . . . . .
O4 O 0.5607(4) 0.8547(3) 0.3931(3) 0.0613(17) Uani 1 1 d . . . . .
C65 C 0.2845(4) 0.7437(3) 0.2384(3) 0.0276(14) Uani 1 1 d . . . . .
H65C H 0.301839 0.733405 0.187308 0.033 Uiso 1 1 calc R U . . .
H65D H 0.260342 0.792801 0.244952 0.033 Uiso 1 1 calc R U . . .
N14 N 0.3779(2) 0.67589(19) 0.31062(19) 0.0333(14) Uani 1 1 d G U . . .
C66 C 0.3647(2) 0.7434(2) 0.28789(19) 0.0311(15) Uani 1 1 d G U . . .
C67 C 0.4258(3) 0.80371(18) 0.3142(2) 0.0374(17) Uani 1 1 d G . . . .
C68 C 0.5002(3) 0.7964(2) 0.3633(2) 0.046(2) Uani 1 1 d G . . . .
C69 C 0.5134(2) 0.7289(3) 0.3860(2) 0.0388(18) Uani 1 1 d G . . . .
C70 C 0.4523(3) 0.6686(2) 0.3597(2) 0.0418(19) Uani 1 1 d G . . . .
H69B H 0.461330 0.622459 0.375231 0.050 Uiso 1 1 calc R U . . .
C71 C 0.4163(5) 0.8765(4) 0.2849(4) 0.047(2) Uani 1 1 d . . . . .
H70D H 0.477631 0.902120 0.285318 0.070 Uiso 1 1 calc R U . . .
H70E H 0.377511 0.906759 0.315876 0.070 Uiso 1 1 calc R U . . .
H70F H 0.387800 0.867279 0.234648 0.070 Uiso 1 1 calc R U . . .
C72 C 0.5178(6) 0.9191(5) 0.4320(5) 0.067(3) Uani 1 1 d . . . . .
H71D H 0.450741 0.908253 0.430607 0.101 Uiso 1 1 calc R U . . .
H71E H 0.531096 0.962269 0.407766 0.101 Uiso 1 1 calc R U . . .
H71F H 0.543468 0.928811 0.483053 0.101 Uiso 1 1 calc R U . . .
C73 C 0.5899(5) 0.7220(5) 0.4397(5) 0.059(2) Uani 1 1 d . . . . .
H72D H 0.590059 0.670972 0.448998 0.088 Uiso 1 1 calc R U . . .
H72E H 0.582339 0.753670 0.485505 0.088 Uiso 1 1 calc R U . . .
H72F H 0.648543 0.736626 0.420577 0.088 Uiso 1 1 calc R U . . .


_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 2.022(4) . ?
Cu1 N2 2.049(5) . ?
Cu1 N4 2.067(5) . ?
Cu1 N3 2.072(5) . ?
Cu1 Cl1 2.2386(18) . ?
F1 P1 1.586(4) . ?
O1 C5 1.379(8) . ?
O1 C9 1.450(9) . ?
N1 C17 1.472(7) . ?
N1 C12 1.495(7) . ?
N1 C2 1.504(7) . ?
P1 F5 1.574(5) . ?
P1 F4 1.584(4) . ?
P1 F2 1.593(4) . ?
P1 F3 1.605(4) . ?
P1 F6 1.613(5) . ?
Cu4 N13 2.031(5) . ?
Cu4 N15 2.062(5) . ?
Cu4 N16 2.073(5) . ?
Cu4 N14 2.092(3) . ?
Cu4 Cl4 2.2124(18) . ?
C4 C5 1.398(10) . ?
C4 C3 1.411(9) . ?
C4 C23 1.494(10) . ?
N4 C22 1.335(8) . ?
N4 C18 1.344(8) . ?
P4 F24 1.588(4) . ?
P4 F20 1.595(4) . ?
P4 F19 1.599(4) . ?
P4 F22 1.604(4) . ?
P4 F23 1.605(4) . ?
P4 F21 1.615(4) . ?
F9 P2 1.593(5) . ?
N9 C44 1.471(7) . ?
N9 C59 1.489(7) . ?
N9 C53 1.506(7) . ?
N9 Cu3 2.043(5) . ?
C9 H9A 0.9800 . ?
C9 H9AB 0.9800 . ?
C9 H9AC 0.9800 . ?
F8 P2 1.583(4) . ?
N8 C43 1.327(7) . ?
N8 C39 1.356(7) . ?
N8 Cu2 2.045(4) . ?
C8 N5 1.479(7) . ?
C8 C24 1.514(9) . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
F7 P2 1.604(4) . ?
N7 C33 1.343(8) . ?
N7 C37 1.355(8) . ?
N7 Cu2 2.074(5) . ?
C7 N2 1.365(8) . ?
C7 C6 1.391(10) . ?
C7 H7 0.9500 . ?
N6 C28 1.345(8) . ?
N6 C24 1.355(8) . ?
N6 Cu2 2.047(5) . ?
C6 C5 1.383(11) . ?
C6 C10 1.518(11) . ?
N5 C32 1.488(8) . ?
N5 C38 1.497(7) . ?
N5 Cu2 2.042(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
F10 P2 1.582(4) . ?
C11 N3 1.344(7) . ?
C11 C13 1.389(8) . ?
C11 C12 1.512(8) . ?
N11 C58 1.339(8) . ?
N11 C54 1.346(8) . ?
N11 Cu3 2.098(5) . ?
F11 P2 1.578(5) . ?
C13 C14 1.391(9) . ?
C13 H13 0.9500 . ?
F13 P3 1.597(5) . ?
N13 C80 1.476(8) . ?
N13 C65 1.482(7) . ?
N13 C74 1.490(7) . ?
F12 P2 1.600(4) . ?
N12 C64 1.334(7) . ?
N12 C60 1.340(7) . ?
N12 Cu3 2.029(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C14 C16 1.372(9) . ?
C14 H14 0.9500 . ?
F14 P3 1.603(5) . ?
F16 P3 1.586(4) . ?
N16 C85 1.330(7) . ?
N16 C81 1.352(8) . ?
C16 C15 1.377(8) . ?
C16 H16 0.9500 . ?
F15 P3 1.600(4) . ?
N15 C75 1.336(7) . ?
N15 C79 1.368(8) . ?
C15 N3 1.365(7) . ?
C15 H15 0.9500 . ?
C17 C18 1.503(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
F17 P3 1.584(4) . ?
F18 P3 1.573(5) . ?
C18 C19 1.382(9) . ?
C19 C20 1.404(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.363(12) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(10) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.399(9) . ?
C25 C26 1.409(10) . ?
C25 C29 1.504(9) . ?
C27 C26 1.373(10) . ?
C27 C28 1.385(9) . ?
C27 C31 1.528(10) . ?
C26 O2 1.392(8) . ?
C28 H28 0.9500 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C2 C3 1.516(9) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
Cu2 Cl2 2.2384(15) . ?
O2 C30 1.434(9) . ?
N2 C3 1.320(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C32 C33 1.517(9) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C34 C35 1.365(10) . ?
C34 C33 1.392(9) . ?
C34 H34 0.9500 . ?
C36 C35 1.371(11) . ?
C36 C37 1.384(10) . ?
C36 H36 0.9500 . ?
C35 H35 0.9500 . ?
C38 C39 1.494(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37 0.9500 . ?
C39 C40 1.378(8) . ?
Cu3 N10 2.046(5) . ?
Cu3 Cl3 2.2399(16) . ?
C40 C41 1.374(9) . ?
C40 H40 0.9500 . ?
C41 C42 1.377(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.384(8) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.533(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C53 C54 1.510(9) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C52 C48 1.525(10) . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9800 . ?
C52 H52E 0.9800 . ?
C54 C55 1.385(9) . ?
C57 C56 1.374(12) . ?
C57 C58 1.395(10) . ?
C57 H57 0.9500 . ?
C61 C62 1.376(9) . ?
C61 C60 1.387(8) . ?
C61 H61 0.9500 . ?
C60 C59 1.507(8) . ?
C62 C63 1.389(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.368(8) . ?
C63 H63 0.9500 . ?
C64 H64 0.9500 . ?
C74 C75 1.520(8) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.385(8) . ?
C76 C77 1.412(9) . ?
C76 H76 0.9500 . ?
C77 C78 1.373(9) . ?
C77 H77 0.9500 . ?
C78 C79 1.385(8) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C80 C81 1.498(8) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.382(9) . ?
C82 C83 1.409(10) . ?
C82 H82 0.9500 . ?
C83 C84 1.356(10) . ?
C83 H83 0.9500 . ?
C84 C85 1.387(9) . ?
C84 H84 0.9500 . ?
C85 H85 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C58 H58 0.9500 . ?
C56 C55 1.378(11) . ?
C56 H56 0.9500 . ?
C55 H55 0.9500 . ?
C51 O3 1.437(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 C46 1.512(9) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C49 N10 1.344(8) . ?
C49 C48 1.373(9) . ?
C49 H49A 0.9500 . ?
C48 C47 1.397(10) . ?
C47 O3 1.379(8) . ?
C47 C46 1.381(10) . ?
C46 C45 1.387(8) . ?
C45 N10 1.359(8) . ?
O4 C68 1.373(5) . ?
O4 C72 1.502(9) . ?
C65 C66 1.434(7) . ?
C65 H65C 0.9900 . ?
C65 H65D 0.9900 . ?
N14 C66 1.3900 . ?
N14 C70 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C71 1.526(9) . ?
C68 C69 1.3900 . ?
C69 C70 1.3900 . ?
C69 C73 1.464(8) . ?
C70 H69B 0.9500 . ?
C71 H70D 0.9800 . ?
C71 H70E 0.9800 . ?
C71 H70F 0.9800 . ?
C72 H71D 0.9800 . ?
C72 H71E 0.9800 . ?
C72 H71F 0.9800 . ?
C73 H72D 0.9800 . ?
C73 H72E 0.9800 . ?
C73 H72F 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 80.5(2) . . ?
N1 Cu1 N4 82.3(2) . . ?
N2 Cu1 N4 121.8(2) . . ?
N1 Cu1 N3 81.74(18) . . ?
N2 Cu1 N3 113.87(19) . . ?
N4 Cu1 N3 117.90(18) . . ?
N1 Cu1 Cl1 177.40(14) . . ?
N2 Cu1 Cl1 97.05(16) . . ?
N4 Cu1 Cl1 98.39(15) . . ?
N3 Cu1 Cl1 100.07(15) . . ?
C5 O1 C9 113.0(6) . . ?
C17 N1 C12 111.5(4) . . ?
C17 N1 C2 111.7(5) . . ?
C12 N1 C2 110.5(4) . . ?
C17 N1 Cu1 107.2(3) . . ?
C12 N1 Cu1 108.4(3) . . ?
C2 N1 Cu1 107.4(3) . . ?
F5 P1 F4 91.4(3) . . ?
F5 P1 F1 92.0(3) . . ?
F4 P1 F1 89.5(2) . . ?
F5 P1 F2 90.2(3) . . ?
F4 P1 F2 178.4(3) . . ?
F1 P1 F2 90.8(2) . . ?
F5 P1 F3 178.5(3) . . ?
F4 P1 F3 89.3(3) . . ?
F1 P1 F3 89.3(3) . . ?
F2 P1 F3 89.1(3) . . ?
F5 P1 F6 89.7(3) . . ?
F4 P1 F6 90.9(3) . . ?
F1 P1 F6 178.2(3) . . ?
F2 P1 F6 88.8(3) . . ?
F3 P1 F6 89.0(3) . . ?
N13 Cu4 N15 81.84(19) . . ?
N13 Cu4 N16 81.44(19) . . ?
N15 Cu4 N16 117.13(19) . . ?
N13 Cu4 N14 79.05(18) . . ?
N15 Cu4 N14 118.75(16) . . ?
N16 Cu4 N14 116.55(17) . . ?
N13 Cu4 Cl4 178.15(16) . . ?
N15 Cu4 Cl4 98.75(14) . . ?
N16 Cu4 Cl4 99.80(14) . . ?
N14 Cu4 Cl4 99.15(12) . . ?
C5 C4 C3 115.6(7) . . ?
C5 C4 C23 122.2(7) . . ?
C3 C4 C23 122.0(7) . . ?
C22 N4 C18 120.1(6) . . ?
C22 N4 Cu1 127.3(5) . . ?
C18 N4 Cu1 112.0(4) . . ?
F24 P4 F20 90.4(2) . . ?
F24 P4 F19 178.9(2) . . ?
F20 P4 F19 90.6(2) . . ?
F24 P4 F22 89.9(2) . . ?
F20 P4 F22 179.7(3) . . ?
F19 P4 F22 89.1(2) . . ?
F24 P4 F23 90.4(2) . . ?
F20 P4 F23 89.6(2) . . ?
F19 P4 F23 89.3(2) . . ?
F22 P4 F23 90.5(2) . . ?
F24 P4 F21 89.5(2) . . ?
F20 P4 F21 90.4(3) . . ?
F19 P4 F21 90.8(2) . . ?
F22 P4 F21 89.6(2) . . ?
F23 P4 F21 179.9(3) . . ?
C44 N9 C59 110.9(4) . . ?
C44 N9 C53 111.0(5) . . ?
C59 N9 C53 112.5(5) . . ?
C44 N9 Cu3 107.9(3) . . ?
C59 N9 Cu3 107.0(4) . . ?
C53 N9 Cu3 107.1(3) . . ?
O1 C9 H9A 109.5 . . ?
O1 C9 H9AB 109.5 . . ?
H9A C9 H9AB 109.5 . . ?
O1 C9 H9AC 109.5 . . ?
H9A C9 H9AC 109.5 . . ?
H9AB C9 H9AC 109.5 . . ?
C43 N8 C39 118.6(5) . . ?
C43 N8 Cu2 128.3(4) . . ?
C39 N8 Cu2 113.0(4) . . ?
N5 C8 C24 110.6(5) . . ?
N5 C8 H8A 109.5 . . ?
C24 C8 H8A 109.5 . . ?
N5 C8 H8AB 109.5 . . ?
C24 C8 H8AB 109.5 . . ?
H8A C8 H8AB 108.1 . . ?
C33 N7 C37 118.3(6) . . ?
C33 N7 Cu2 113.4(4) . . ?
C37 N7 Cu2 128.2(5) . . ?
N2 C7 C6 122.7(7) . . ?
N2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C28 N6 C24 120.3(5) . . ?
C28 N6 Cu2 125.9(4) . . ?
C24 N6 Cu2 113.8(4) . . ?
C5 C6 C7 116.1(7) . . ?
C5 C6 C10 123.6(7) . . ?
C7 C6 C10 120.3(8) . . ?
C8 N5 C32 112.1(5) . . ?
C8 N5 C38 110.9(4) . . ?
C32 N5 C38 112.5(4) . . ?
C8 N5 Cu2 107.2(3) . . ?
C32 N5 Cu2 107.2(3) . . ?
C38 N5 Cu2 106.6(3) . . ?
O1 C5 C6 119.6(7) . . ?
O1 C5 C4 117.3(7) . . ?
C6 C5 C4 123.0(6) . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 C13 121.4(5) . . ?
N3 C11 C12 115.8(5) . . ?
C13 C11 C12 122.7(5) . . ?
C58 N11 C54 118.3(6) . . ?
C58 N11 Cu3 127.8(5) . . ?
C54 N11 Cu3 113.6(4) . . ?
C11 C13 C14 118.8(6) . . ?
C11 C13 H13 120.6 . . ?
C14 C13 H13 120.6 . . ?
C80 N13 C65 110.3(5) . . ?
C80 N13 C74 111.0(4) . . ?
C65 N13 C74 111.9(4) . . ?
C80 N13 Cu4 106.9(4) . . ?
C65 N13 Cu4 109.2(4) . . ?
C74 N13 Cu4 107.4(4) . . ?
C64 N12 C60 118.9(5) . . ?
C64 N12 Cu3 127.4(4) . . ?
C60 N12 Cu3 113.6(4) . . ?
N1 C12 C11 110.7(4) . . ?
N1 C12 H12A 109.5 . . ?
C11 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C16 C14 C13 120.0(6) . . ?
C16 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C85 N16 C81 119.4(5) . . ?
C85 N16 Cu4 127.7(5) . . ?
C81 N16 Cu4 112.6(4) . . ?
C14 C16 C15 118.7(6) . . ?
C14 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C75 N15 C79 119.2(5) . . ?
C75 N15 Cu4 113.0(4) . . ?
C79 N15 Cu4 127.6(4) . . ?
N3 C15 C16 122.0(5) . . ?
N3 C15 H15 119.0 . . ?
C16 C15 H15 119.0 . . ?
N1 C17 C18 109.7(5) . . ?
N1 C17 H17A 109.7 . . ?
C18 C17 H17A 109.7 . . ?
N1 C17 H17B 109.7 . . ?
C18 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
N4 C18 C19 121.2(6) . . ?
N4 C18 C17 115.0(5) . . ?
C19 C18 C17 123.8(6) . . ?
C18 C19 C20 118.1(7) . . ?
C18 C19 H19 121.0 . . ?
C20 C19 H19 121.0 . . ?
C21 C20 C19 120.2(7) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 118.4(6) . . ?
C20 C21 H21 120.8 . . ?
C22 C21 H21 120.8 . . ?
N4 C22 C21 121.9(7) . . ?
N4 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C4 C23 H23A 109.5 . . ?
C4 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C4 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 C25 120.9(6) . . ?
N6 C24 C8 114.5(5) . . ?
C25 C24 C8 124.6(6) . . ?
C24 C25 C26 116.5(6) . . ?
C24 C25 C29 120.9(6) . . ?
C26 C25 C29 122.6(6) . . ?
C26 C27 C28 116.1(7) . . ?
C26 C27 C31 122.0(7) . . ?
C28 C27 C31 121.9(7) . . ?
C27 C26 O2 119.4(7) . . ?
C27 C26 C25 123.1(6) . . ?
O2 C26 C25 117.5(6) . . ?
N6 C28 C27 123.1(6) . . ?
N6 C28 H28 118.5 . . ?
C27 C28 H28 118.5 . . ?
C25 C29 H29A 109.5 . . ?
C25 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C25 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N1 C2 C3 108.4(5) . . ?
N1 C2 H2A 110.0 . . ?
C3 C2 H2A 110.0 . . ?
N1 C2 H2AB 110.0 . . ?
C3 C2 H2AB 110.0 . . ?
H2A C2 H2AB 108.4 . . ?
N5 Cu2 N8 81.42(18) . . ?
N5 Cu2 N6 81.73(19) . . ?
N8 Cu2 N6 119.04(19) . . ?
N5 Cu2 N7 81.71(19) . . ?
N8 Cu2 N7 115.45(19) . . ?
N6 Cu2 N7 119.2(2) . . ?
N5 Cu2 Cl2 178.01(14) . . ?
N8 Cu2 Cl2 98.38(13) . . ?
N6 Cu2 Cl2 96.68(15) . . ?
N7 Cu2 Cl2 100.14(14) . . ?
C26 O2 C30 115.0(5) . . ?
C3 N2 C7 119.4(6) . . ?
C3 N2 Cu1 115.1(4) . . ?
C7 N2 Cu1 125.4(5) . . ?
F11 P2 F10 91.5(3) . . ?
F11 P2 F8 90.0(3) . . ?
F10 P2 F8 178.5(3) . . ?
F11 P2 F9 179.6(3) . . ?
F10 P2 F9 88.1(3) . . ?
F8 P2 F9 90.4(3) . . ?
F11 P2 F12 90.5(3) . . ?
F10 P2 F12 90.2(2) . . ?
F8 P2 F12 89.5(2) . . ?
F9 P2 F12 89.6(3) . . ?
F11 P2 F7 89.8(3) . . ?
F10 P2 F7 89.3(2) . . ?
F8 P2 F7 91.0(2) . . ?
F9 P2 F7 90.1(3) . . ?
F12 P2 F7 179.4(2) . . ?
C27 C31 H31A 109.5 . . ?
C27 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C27 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N5 C32 C33 110.2(5) . . ?
N5 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
N5 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C35 C34 C33 118.8(7) . . ?
C35 C34 H34 120.6 . . ?
C33 C34 H34 120.6 . . ?
N7 C33 C34 122.2(6) . . ?
N7 C33 C32 114.8(5) . . ?
C34 C33 C32 123.0(6) . . ?
C35 C36 C37 119.2(6) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C34 C35 C36 119.8(7) . . ?
C34 C35 H35 120.1 . . ?
C36 C35 H35 120.1 . . ?
C39 C38 N5 110.1(4) . . ?
C39 C38 H38A 109.6 . . ?
N5 C38 H38A 109.6 . . ?
C39 C38 H38B 109.6 . . ?
N5 C38 H38B 109.6 . . ?
H38A C38 H38B 108.1 . . ?
N7 C37 C36 121.6(7) . . ?
N7 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
N8 C39 C40 122.1(5) . . ?
N8 C39 C38 115.8(5) . . ?
C40 C39 C38 122.1(5) . . ?
N2 C3 C4 123.0(6) . . ?
N2 C3 C2 114.5(5) . . ?
C4 C3 C2 122.5(6) . . ?
N12 Cu3 N9 81.75(18) . . ?
N12 Cu3 N10 121.56(19) . . ?
N9 Cu3 N10 82.56(19) . . ?
N12 Cu3 N11 119.2(2) . . ?
N9 Cu3 N11 80.67(19) . . ?
N10 Cu3 N11 113.1(2) . . ?
N12 Cu3 Cl3 97.50(14) . . ?
N9 Cu3 Cl3 178.65(14) . . ?
N10 Cu3 Cl3 96.91(15) . . ?
N11 Cu3 Cl3 100.69(15) . . ?
C11 N3 C15 119.0(5) . . ?
C11 N3 Cu1 113.1(4) . . ?
C15 N3 Cu1 127.8(4) . . ?
F18 P3 F17 91.5(3) . . ?
F18 P3 F16 92.2(3) . . ?
F17 P3 F16 90.6(3) . . ?
F18 P3 F13 179.5(3) . . ?
F17 P3 F13 88.9(3) . . ?
F16 P3 F13 88.1(3) . . ?
F18 P3 F15 90.8(3) . . ?
F17 P3 F15 177.5(3) . . ?
F16 P3 F15 90.3(3) . . ?
F13 P3 F15 88.8(3) . . ?
F18 P3 F14 89.0(3) . . ?
F17 P3 F14 90.0(3) . . ?
F16 P3 F14 178.6(3) . . ?
F13 P3 F14 90.6(3) . . ?
F15 P3 F14 89.0(3) . . ?
C41 C40 C39 118.4(6) . . ?
C41 C40 H40 120.8 . . ?
C39 C40 H40 120.8 . . ?
C40 C41 C42 120.0(6) . . ?
C40 C41 H41 120.0 . . ?
C42 C41 H41 120.0 . . ?
C41 C42 C43 118.5(6) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
N8 C43 C42 122.4(6) . . ?
N8 C43 H43 118.8 . . ?
C42 C43 H43 118.8 . . ?
N9 C44 C45 111.2(5) . . ?
N9 C44 H44A 109.4 . . ?
C45 C44 H44A 109.4 . . ?
N9 C44 H44B 109.4 . . ?
C45 C44 H44B 109.4 . . ?
H44A C44 H44B 108.0 . . ?
N9 C53 C54 109.1(5) . . ?
N9 C53 H53A 109.9 . . ?
C54 C53 H53A 109.9 . . ?
N9 C53 H53B 109.9 . . ?
C54 C53 H53B 109.9 . . ?
H53A C53 H53B 108.3 . . ?
C48 C52 H52C 109.5 . . ?
C48 C52 H52D 109.5 . . ?
H52C C52 H52D 109.5 . . ?
C48 C52 H52E 109.5 . . ?
H52C C52 H52E 109.5 . . ?
H52D C52 H52E 109.5 . . ?
N11 C54 C55 122.7(6) . . ?
N11 C54 C53 114.5(5) . . ?
C55 C54 C53 122.8(6) . . ?
C56 C57 C58 119.1(7) . . ?
C56 C57 H57 120.4 . . ?
C58 C57 H57 120.4 . . ?
C62 C61 C60 118.5(6) . . ?
C62 C61 H61 120.8 . . ?
C60 C61 H61 120.8 . . ?
N12 C60 C61 122.1(5) . . ?
N12 C60 C59 116.1(5) . . ?
C61 C60 C59 121.8(5) . . ?
C61 C62 C63 119.1(6) . . ?
C61 C62 H62 120.4 . . ?
C63 C62 H62 120.4 . . ?
C64 C63 C62 119.0(6) . . ?
C64 C63 H63 120.5 . . ?
C62 C63 H63 120.5 . . ?
N12 C64 C63 122.4(6) . . ?
N12 C64 H64 118.8 . . ?
C63 C64 H64 118.8 . . ?
N13 C74 C75 111.0(4) . . ?
N13 C74 H74A 109.4 . . ?
C75 C74 H74A 109.4 . . ?
N13 C74 H74B 109.4 . . ?
C75 C74 H74B 109.4 . . ?
H74A C74 H74B 108.0 . . ?
N15 C75 C76 122.2(6) . . ?
N15 C75 C74 115.8(5) . . ?
C76 C75 C74 122.0(5) . . ?
C75 C76 C77 118.3(5) . . ?
C75 C76 H76 120.8 . . ?
C77 C76 H76 120.8 . . ?
C78 C77 C76 119.6(6) . . ?
C78 C77 H77 120.2 . . ?
C76 C77 H77 120.2 . . ?
C77 C78 C79 119.0(6) . . ?
C77 C78 H78 120.5 . . ?
C79 C78 H78 120.5 . . ?
N15 C79 C78 121.7(5) . . ?
N15 C79 H79 119.2 . . ?
C78 C79 H79 119.2 . . ?
N13 C80 C81 109.7(5) . . ?
N13 C80 H80A 109.7 . . ?
C81 C80 H80A 109.7 . . ?
N13 C80 H80B 109.7 . . ?
C81 C80 H80B 109.7 . . ?
H80A C80 H80B 108.2 . . ?
N16 C81 C82 121.5(6) . . ?
N16 C81 C80 114.4(5) . . ?
C82 C81 C80 124.0(6) . . ?
C81 C82 C83 118.2(7) . . ?
C81 C82 H82 120.9 . . ?
C83 C82 H82 120.9 . . ?
C84 C83 C82 119.5(6) . . ?
C84 C83 H83 120.3 . . ?
C82 C83 H83 120.3 . . ?
C83 C84 C85 119.3(6) . . ?
C83 C84 H84 120.4 . . ?
C85 C84 H84 120.4 . . ?
N16 C85 C84 122.1(7) . . ?
N16 C85 H85 119.0 . . ?
C84 C85 H85 119.0 . . ?
N9 C59 C60 110.1(5) . . ?
N9 C59 H59A 109.6 . . ?
C60 C59 H59A 109.6 . . ?
N9 C59 H59B 109.6 . . ?
C60 C59 H59B 109.6 . . ?
H59A C59 H59B 108.2 . . ?
N11 C58 C57 121.9(7) . . ?
N11 C58 H58 119.0 . . ?
C57 C58 H58 119.0 . . ?
C57 C56 C55 119.4(7) . . ?
C57 C56 H56 120.3 . . ?
C55 C56 H56 120.3 . . ?
C56 C55 C54 118.5(8) . . ?
C56 C55 H55 120.7 . . ?
C54 C55 H55 120.7 . . ?
O3 C51 H51A 109.5 . . ?
O3 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O3 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C46 C50 H50A 109.5 . . ?
C46 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C46 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N10 C49 C48 123.6(6) . . ?
N10 C49 H49A 118.2 . . ?
C48 C49 H49A 118.2 . . ?
C49 C48 C47 115.7(6) . . ?
C49 C48 C52 122.3(7) . . ?
C47 C48 C52 122.0(6) . . ?
O3 C47 C46 119.2(6) . . ?
O3 C47 C48 118.2(6) . . ?
C46 C47 C48 122.6(6) . . ?
C47 C46 C45 117.2(6) . . ?
C47 C46 C50 122.2(6) . . ?
C45 C46 C50 120.5(6) . . ?
N10 C45 C46 121.3(6) . . ?
N10 C45 C44 114.0(5) . . ?
C46 C45 C44 124.7(6) . . ?
C49 N10 C45 119.4(5) . . ?
C49 N10 Cu3 126.6(4) . . ?
C45 N10 Cu3 114.0(4) . . ?
C47 O3 C51 112.4(5) . . ?
C68 O4 C72 115.6(5) . . ?
C66 C65 N13 110.9(5) . . ?
C66 C65 H65C 109.5 . . ?
N13 C65 H65C 109.5 . . ?
C66 C65 H65D 109.5 . . ?
N13 C65 H65D 109.5 . . ?
H65C C65 H65D 108.0 . . ?
C66 N14 C70 120.0 . . ?
C66 N14 Cu4 113.4(2) . . ?
C70 N14 Cu4 126.3(2) . . ?
N14 C66 C67 120.0 . . ?
N14 C66 C65 114.3(4) . . ?
C67 C66 C65 125.6(4) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C71 119.5(4) . . ?
C66 C67 C71 120.3(4) . . ?
O4 C68 C67 122.4(4) . . ?
O4 C68 C69 117.5(4) . . ?
C67 C68 C69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 C73 120.1(5) . . ?
C68 C69 C73 119.9(5) . . ?
C69 C70 N14 120.0 . . ?
C69 C70 H69B 120.0 . . ?
N14 C70 H69B 120.0 . . ?
C67 C71 H70D 109.5 . . ?
C67 C71 H70E 109.5 . . ?
H70D C71 H70E 109.5 . . ?
C67 C71 H70F 109.5 . . ?
H70D C71 H70F 109.5 . . ?
H70E C71 H70F 109.5 . . ?
O4 C72 H71D 109.5 . . ?
O4 C72 H71E 109.5 . . ?
H71D C72 H71E 109.5 . . ?
O4 C72 H71F 109.5 . . ?
H71D C72 H71F 109.5 . . ?
H71E C72 H71F 109.5 . . ?
C69 C73 H72D 109.5 . . ?
C69 C73 H72E 109.5 . . ?
H72D C73 H72E 109.5 . . ?
C69 C73 H72F 109.5 . . ?
H72D C73 H72F 109.5 . . ?
H72E C73 H72F 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
N2 C7 C6 C5 3.1(10) . . . . ?
N2 C7 C6 C10 -175.7(6) . . . . ?
C24 C8 N5 C32 -154.7(5) . . . . ?
C24 C8 N5 C38 78.6(6) . . . . ?
C24 C8 N5 Cu2 -37.4(5) . . . . ?
C9 O1 C5 C6 -79.0(9) . . . . ?
C9 O1 C5 C4 105.6(8) . . . . ?
C7 C6 C5 O1 -178.5(6) . . . . ?
C10 C6 C5 O1 0.2(10) . . . . ?
C7 C6 C5 C4 -3.4(10) . . . . ?
C10 C6 C5 C4 175.3(7) . . . . ?
C3 C4 C5 O1 178.5(5) . . . . ?
C23 C4 C5 O1 -6.0(9) . . . . ?
C3 C4 C5 C6 3.2(9) . . . . ?
C23 C4 C5 C6 178.8(6) . . . . ?
N3 C11 C13 C14 0.3(9) . . . . ?
C12 C11 C13 C14 -177.2(5) . . . . ?
C17 N1 C12 C11 83.9(6) . . . . ?
C2 N1 C12 C11 -151.3(5) . . . . ?
Cu1 N1 C12 C11 -33.9(5) . . . . ?
N3 C11 C12 N1 22.1(7) . . . . ?
C13 C11 C12 N1 -160.2(5) . . . . ?
C11 C13 C14 C16 -1.0(9) . . . . ?
C13 C14 C16 C15 1.2(9) . . . . ?
C14 C16 C15 N3 -0.7(9) . . . . ?
C12 N1 C17 C18 -158.1(5) . . . . ?
C2 N1 C17 C18 77.8(6) . . . . ?
Cu1 N1 C17 C18 -39.6(5) . . . . ?
C22 N4 C18 C19 -2.3(9) . . . . ?
Cu1 N4 C18 C19 170.3(5) . . . . ?
C22 N4 C18 C17 174.9(5) . . . . ?
Cu1 N4 C18 C17 -12.6(6) . . . . ?
N1 C17 C18 N4 35.4(7) . . . . ?
N1 C17 C18 C19 -147.5(6) . . . . ?
N4 C18 C19 C20 1.0(10) . . . . ?
C17 C18 C19 C20 -175.9(6) . . . . ?
C18 C19 C20 C21 1.7(10) . . . . ?
C19 C20 C21 C22 -3.1(10) . . . . ?
C18 N4 C22 C21 0.8(9) . . . . ?
Cu1 N4 C22 C21 -170.5(5) . . . . ?
C20 C21 C22 N4 2.0(10) . . . . ?
C28 N6 C24 C25 -2.0(8) . . . . ?
Cu2 N6 C24 C25 175.3(4) . . . . ?
C28 N6 C24 C8 179.2(5) . . . . ?
Cu2 N6 C24 C8 -3.4(6) . . . . ?
N5 C8 C24 N6 27.7(7) . . . . ?
N5 C8 C24 C25 -151.0(5) . . . . ?
N6 C24 C25 C26 2.1(8) . . . . ?
C8 C24 C25 C26 -179.3(5) . . . . ?
N6 C24 C25 C29 -176.8(5) . . . . ?
C8 C24 C25 C29 1.9(9) . . . . ?
C28 C27 C26 O2 178.5(6) . . . . ?
C31 C27 C26 O2 -2.6(10) . . . . ?
C28 C27 C26 C25 -1.8(10) . . . . ?
C31 C27 C26 C25 177.1(7) . . . . ?
C24 C25 C26 C27 -0.1(9) . . . . ?
C29 C25 C26 C27 178.7(6) . . . . ?
C24 C25 C26 O2 179.6(5) . . . . ?
C29 C25 C26 O2 -1.6(9) . . . . ?
C24 N6 C28 C27 -0.1(9) . . . . ?
Cu2 N6 C28 C27 -177.1(5) . . . . ?
C26 C27 C28 N6 1.9(10) . . . . ?
C31 C27 C28 N6 -177.0(6) . . . . ?
C17 N1 C2 C3 -157.1(4) . . . . ?
C12 N1 C2 C3 78.2(6) . . . . ?
Cu1 N1 C2 C3 -39.9(5) . . . . ?
C27 C26 O2 C30 -75.3(9) . . . . ?
C25 C26 O2 C30 105.0(8) . . . . ?
C6 C7 N2 C3 -2.8(9) . . . . ?
C6 C7 N2 Cu1 -179.3(5) . . . . ?
C8 N5 C32 C33 78.9(6) . . . . ?
C38 N5 C32 C33 -155.3(5) . . . . ?
Cu2 N5 C32 C33 -38.5(5) . . . . ?
C37 N7 C33 C34 -1.9(9) . . . . ?
Cu2 N7 C33 C34 174.4(5) . . . . ?
C37 N7 C33 C32 176.1(5) . . . . ?
Cu2 N7 C33 C32 -7.7(6) . . . . ?
C35 C34 C33 N7 2.4(9) . . . . ?
C35 C34 C33 C32 -175.4(6) . . . . ?
N5 C32 C33 N7 31.3(7) . . . . ?
N5 C32 C33 C34 -150.8(6) . . . . ?
C33 C34 C35 C36 -2.1(9) . . . . ?
C37 C36 C35 C34 1.3(10) . . . . ?
C8 N5 C38 C39 -154.2(5) . . . . ?
C32 N5 C38 C39 79.4(6) . . . . ?
Cu2 N5 C38 C39 -37.8(5) . . . . ?
C33 N7 C37 C36 1.1(9) . . . . ?
Cu2 N7 C37 C36 -174.6(5) . . . . ?
C35 C36 C37 N7 -0.8(10) . . . . ?
C43 N8 C39 C40 -0.5(8) . . . . ?
Cu2 N8 C39 C40 -176.6(5) . . . . ?
C43 N8 C39 C38 177.6(5) . . . . ?
Cu2 N8 C39 C38 1.5(6) . . . . ?
N5 C38 C39 N8 24.7(7) . . . . ?
N5 C38 C39 C40 -157.2(6) . . . . ?
C7 N2 C3 C4 2.7(9) . . . . ?
Cu1 N2 C3 C4 179.5(4) . . . . ?
C7 N2 C3 C2 -179.9(5) . . . . ?
Cu1 N2 C3 C2 -3.1(6) . . . . ?
C5 C4 C3 N2 -2.8(8) . . . . ?
C23 C4 C3 N2 -178.4(6) . . . . ?
C5 C4 C3 C2 180.0(5) . . . . ?
C23 C4 C3 C2 4.4(9) . . . . ?
N1 C2 C3 N2 28.7(7) . . . . ?
N1 C2 C3 C4 -153.9(5) . . . . ?
C13 C11 N3 C15 0.2(8) . . . . ?
C12 C11 N3 C15 177.9(5) . . . . ?
C13 C11 N3 Cu1 -176.9(4) . . . . ?
C12 C11 N3 Cu1 0.8(6) . . . . ?
C16 C15 N3 C11 0.0(8) . . . . ?
C16 C15 N3 Cu1 176.5(4) . . . . ?
N8 C39 C40 C41 0.7(9) . . . . ?
C38 C39 C40 C41 -177.3(6) . . . . ?
C39 C40 C41 C42 -0.4(9) . . . . ?
C40 C41 C42 C43 0.0(9) . . . . ?
C39 N8 C43 C42 0.1(8) . . . . ?
Cu2 N8 C43 C42 175.5(4) . . . . ?
C41 C42 C43 N8 0.1(9) . . . . ?
C59 N9 C44 C45 -82.2(6) . . . . ?
C53 N9 C44 C45 151.8(5) . . . . ?
Cu3 N9 C44 C45 34.7(5) . . . . ?
C44 N9 C53 C54 -75.8(6) . . . . ?
C59 N9 C53 C54 159.2(5) . . . . ?
Cu3 N9 C53 C54 41.8(5) . . . . ?
C58 N11 C54 C55 1.8(9) . . . . ?
Cu3 N11 C54 C55 -171.5(5) . . . . ?
C58 N11 C54 C53 -177.9(5) . . . . ?
Cu3 N11 C54 C53 8.8(6) . . . . ?
N9 C53 C54 N11 -33.9(7) . . . . ?
N9 C53 C54 C55 146.4(6) . . . . ?
C64 N12 C60 C61 -1.4(8) . . . . ?
Cu3 N12 C60 C61 174.7(5) . . . . ?
C64 N12 C60 C59 -177.9(5) . . . . ?
Cu3 N12 C60 C59 -1.8(6) . . . . ?
C62 C61 C60 N12 2.0(9) . . . . ?
C62 C61 C60 C59 178.2(6) . . . . ?
C60 C61 C62 C63 -1.7(9) . . . . ?
C61 C62 C63 C64 1.0(9) . . . . ?
C60 N12 C64 C63 0.7(8) . . . . ?
Cu3 N12 C64 C63 -174.9(4) . . . . ?
C62 C63 C64 N12 -0.5(9) . . . . ?
C80 N13 C74 C75 82.5(6) . . . . ?
C65 N13 C74 C75 -153.8(5) . . . . ?
Cu4 N13 C74 C75 -34.0(6) . . . . ?
C79 N15 C75 C76 1.3(8) . . . . ?
Cu4 N15 C75 C76 -174.6(5) . . . . ?
C79 N15 C75 C74 -179.7(5) . . . . ?
Cu4 N15 C75 C74 4.4(6) . . . . ?
N13 C74 C75 N15 20.2(7) . . . . ?
N13 C74 C75 C76 -160.8(6) . . . . ?
N15 C75 C76 C77 0.2(9) . . . . ?
C74 C75 C76 C77 -178.7(6) . . . . ?
C75 C76 C77 C78 -1.4(9) . . . . ?
C76 C77 C78 C79 1.0(9) . . . . ?
C75 N15 C79 C78 -1.7(8) . . . . ?
Cu4 N15 C79 C78 173.6(4) . . . . ?
C77 C78 C79 N15 0.5(8) . . . . ?
C65 N13 C80 C81 76.8(6) . . . . ?
C74 N13 C80 C81 -158.6(5) . . . . ?
Cu4 N13 C80 C81 -41.8(5) . . . . ?
C85 N16 C81 C82 -1.3(9) . . . . ?
Cu4 N16 C81 C82 173.3(5) . . . . ?
C85 N16 C81 C80 175.0(5) . . . . ?
Cu4 N16 C81 C80 -10.5(6) . . . . ?
N13 C80 C81 N16 35.3(7) . . . . ?
N13 C80 C81 C82 -148.6(6) . . . . ?
N16 C81 C82 C83 0.4(9) . . . . ?
C80 C81 C82 C83 -175.5(6) . . . . ?
C81 C82 C83 C84 1.5(10) . . . . ?
C82 C83 C84 C85 -2.4(10) . . . . ?
C81 N16 C85 C84 0.3(9) . . . . ?
Cu4 N16 C85 C84 -173.3(5) . . . . ?
C83 C84 C85 N16 1.6(10) . . . . ?
C44 N9 C59 C60 152.6(5) . . . . ?
C53 N9 C59 C60 -82.3(6) . . . . ?
Cu3 N9 C59 C60 35.1(5) . . . . ?
N12 C60 C59 N9 -22.9(7) . . . . ?
C61 C60 C59 N9 160.6(5) . . . . ?
C54 N11 C58 C57 0.1(9) . . . . ?
Cu3 N11 C58 C57 172.4(5) . . . . ?
C56 C57 C58 N11 -1.4(10) . . . . ?
C58 C57 C56 C55 0.6(10) . . . . ?
C57 C56 C55 C54 1.2(10) . . . . ?
N11 C54 C55 C56 -2.6(10) . . . . ?
C53 C54 C55 C56 177.1(6) . . . . ?
N10 C49 C48 C47 -1.6(10) . . . . ?
N10 C49 C48 C52 177.4(7) . . . . ?
C49 C48 C47 O3 -178.7(6) . . . . ?
C52 C48 C47 O3 2.3(11) . . . . ?
C49 C48 C47 C46 4.2(10) . . . . ?
C52 C48 C47 C46 -174.8(7) . . . . ?
O3 C47 C46 C45 -179.9(5) . . . . ?
C48 C47 C46 C45 -2.8(10) . . . . ?
O3 C47 C46 C50 1.8(9) . . . . ?
C48 C47 C46 C50 179.0(6) . . . . ?
C47 C46 C45 N10 -1.2(9) . . . . ?
C50 C46 C45 N10 177.0(5) . . . . ?
C47 C46 C45 C44 177.5(5) . . . . ?
C50 C46 C45 C44 -4.2(9) . . . . ?
N9 C44 C45 N10 -28.3(7) . . . . ?
N9 C44 C45 C46 152.8(5) . . . . ?
C48 C49 N10 C45 -2.2(10) . . . . ?
C48 C49 N10 Cu3 175.2(5) . . . . ?
C46 C45 N10 C49 3.7(8) . . . . ?
C44 C45 N10 C49 -175.2(5) . . . . ?
C46 C45 N10 Cu3 -174.0(4) . . . . ?
C44 C45 N10 Cu3 7.1(6) . . . . ?
C46 C47 O3 C51 -98.7(8) . . . . ?
C48 C47 O3 C51 84.0(8) . . . . ?
C80 N13 C65 C66 -157.1(4) . . . . ?
C74 N13 C65 C66 78.8(6) . . . . ?
Cu4 N13 C65 C66 -39.9(5) . . . . ?
C70 N14 C66 C67 0.0 . . . . ?
Cu4 N14 C66 C67 174.3(2) . . . . ?
C70 N14 C66 C65 -178.9(4) . . . . ?
Cu4 N14 C66 C65 -4.6(4) . . . . ?
N13 C65 C66 N14 29.0(5) . . . . ?
N13 C65 C66 C67 -149.8(3) . . . . ?
N14 C66 C67 C68 0.0 . . . . ?
C65 C66 C67 C68 178.8(4) . . . . ?
N14 C66 C67 C71 175.0(4) . . . . ?
C65 C66 C67 C71 -6.2(5) . . . . ?
C72 O4 C68 C67 55.3(7) . . . . ?
C72 O4 C68 C69 -122.3(6) . . . . ?
C66 C67 C68 O4 -177.6(4) . . . . ?
C71 C67 C68 O4 7.4(5) . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C71 C67 C68 C69 -175.1(4) . . . . ?
O4 C68 C69 C70 177.7(4) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
O4 C68 C69 C73 -0.2(5) . . . . ?
C67 C68 C69 C73 -177.8(5) . . . . ?
C68 C69 C70 N14 0.0 . . . . ?
C73 C69 C70 N14 177.8(5) . . . . ?
C66 N14 C70 C69 0.0 . . . . ?
Cu4 N14 C70 C69 -173.5(3) . . . . ?

_refine_diff_density_max         1.423
_refine_diff_density_min         -0.994
_refine_diff_density_rms         0.127

