# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rf1186t
_database_code_depnum_ccdc_archive 'CCDC 2076672'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-22 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](ClO4)(MeOH)0.5'
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C43 H64 Cl4 Cu2 N12 O9'
_chemical_formula_weight         1161.96

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      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                   10.9839(4)
_cell_length_b                   12.3595(5)
_cell_length_c                   12.5141(5)
_cell_angle_alpha                115.690(2)
_cell_angle_beta                 108.072(2)
_cell_angle_gamma                100.254(2)
_cell_volume                     1355.13(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8794
_cell_measurement_theta_min      2.50
_cell_measurement_theta_max      26.50

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_F_000             604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    1.043
_shelx_estimated_absorpt_T_min   0.826
_shelx_estimated_absorpt_T_max   0.885
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7638
_exptl_absorpt_correction_T_max  0.9235
_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-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26771
_diffrn_reflns_av_unetI/netI     0.0734
_diffrn_reflns_av_R_equivalents  0.0770
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.095
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        26.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5889
_reflns_number_gt                4554
_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)+(0.0546P)²+1.6931P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5889
_refine_ls_number_parameters     526
_refine_ls_number_restraints     269
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0544
_refine_ls_wR_factor_ref         0.1509
_refine_ls_wR_factor_gt          0.1435
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.013
_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 0.32706(4) 0.37868(4) 0.57688(4) 0.02286(15) Uani 1 1 d . . . . .
O1 O 0.6134(4) 0.1194(4) 0.7819(4) 0.0712(11) Uani 1 1 d . . . . .
N1 N 0.4179(4) 0.2408(4) 0.5196(4) 0.0406(9) Uani 1 1 d . . . . .
Cl1 Cl 0.30885(9) 0.56692(8) 0.59845(9) 0.0305(2) Uani 1 1 d . . . . .
Cl2 Cl 0.75946(11) 0.18771(10) 0.84172(9) 0.0373(3) Uani 1 1 d . . . . .
O2 O 0.8324(4) 0.1024(3) 0.8392(3) 0.0544(9) Uani 1 1 d . . . . .
O4 O 0.8032(5) 0.2895(4) 0.9737(4) 0.0823(13) Uani 1 1 d . . . . .
O3 O 0.7868(5) 0.2417(5) 0.7672(5) 0.0811(13) Uani 1 1 d . . . . .
N6 N 0.1918(3) 0.2790(3) 0.6334(3) 0.0304(7) Uani 1 1 d . . . . .
N5 N 0.2014(3) 0.1685(3) 0.6299(3) 0.0333(8) Uani 1 1 d . . . . .
C17 C 0.1108(4) 0.1221(4) 0.6675(4) 0.0384(10) Uani 1 1 d . U . . .
C18 C 0.0420(5) 0.2020(4) 0.6950(4) 0.0414(10) Uani 1 1 d . U . . .
H18 H -0.028418 0.193943 0.723106 0.050 Uiso 1 1 calc R U . . .
C19 C 0.0939(4) 0.2993(4) 0.6744(4) 0.0339(9) Uani 1 1 d . U . . .
C20 C 0.1017(5) 0.0032(4) 0.6760(4) 0.0563(14) Uani 1 1 d . U . . .
H20A H 0.077991 -0.070589 0.589231 0.085 Uiso 1 1 calc R U . . .
H20B H 0.030560 -0.013846 0.704432 0.085 Uiso 1 1 calc R U . . .
H20C H 0.190516 0.016846 0.739842 0.085 Uiso 1 1 calc R U . . .
C21 C 0.0549(5) 0.4150(4) 0.6978(5) 0.0459(11) Uani 1 1 d . U . . .
H21A H 0.112546 0.470056 0.681037 0.069 Uiso 1 1 calc R U . . .
H21B H 0.068640 0.463655 0.789351 0.069 Uiso 1 1 calc R U . . .
H21C H -0.041979 0.386949 0.638240 0.069 Uiso 1 1 calc R U . . .
C15A C 0.3212(6) 0.1107(6) 0.4904(6) 0.0303(17) Uani 0.654(11) 1 d . U P A 1
H15A H 0.229517 0.082833 0.419254 0.036 Uiso 0.654(11) 1 calc R U P A 1
H15B H 0.359941 0.043047 0.458933 0.036 Uiso 0.654(11) 1 calc R U P A 1
C14A C 0.390(2) 0.595(2) 0.8983(19) 0.042(4) Uani 0.596(6) 1 d . U P A 1
H14A H 0.351836 0.623542 0.837402 0.062 Uiso 0.596(6) 1 calc R U P A 1
H14B H 0.425117 0.666943 0.989277 0.062 Uiso 0.596(6) 1 calc R U P A 1
H14C H 0.317423 0.523024 0.881948 0.062 Uiso 0.596(6) 1 calc R U P A 1
C13A C 0.8617(6) 0.5750(6) 0.9455(6) 0.0328(16) Uani 0.596(6) 1 d . U P A 1
H13A H 0.871756 0.493591 0.932799 0.049 Uiso 0.596(6) 1 calc R U P A 1
H13B H 0.912252 0.642033 1.039226 0.049 Uiso 0.596(6) 1 calc R U P A 1
H13C H 0.898750 0.600606 0.894644 0.049 Uiso 0.596(6) 1 calc R U P A 1
C12A C 0.5004(14) 0.5548(14) 0.8779(12) 0.027(3) Uani 0.596(6) 1 d . U P A 1
C11A C 0.6415(14) 0.6099(11) 0.9735(11) 0.030(2) Uani 0.596(6) 1 d . U P A 1
H11A H 0.678804 0.668445 1.065842 0.036 Uiso 0.596(6) 1 calc R U P A 1
C10A C 0.7120(7) 0.5575(7) 0.8992(8) 0.0273(15) Uani 0.596(6) 1 d . U P A 1
C8A C 0.5544(6) 0.2629(7) 0.5920(6) 0.0298(16) Uani 0.596(6) 1 d . U P A 1
H8AA H 0.589023 0.208842 0.532472 0.036 Uiso 0.596(6) 1 calc R U P A 1
H8AB H 0.560578 0.238707 0.658715 0.036 Uiso 0.596(6) 1 calc R U P A 1
C7A C -0.012(2) 0.325(2) 0.378(2) 0.030(3) Uani 0.596(6) 1 d . U P A 1
H7A1 H -0.018221 0.286148 0.430543 0.045 Uiso 0.596(6) 1 calc R U P A 1
H7A2 H -0.104017 0.302864 0.313194 0.045 Uiso 0.596(6) 1 calc R U P A 1
H7A3 H 0.032314 0.419022 0.436167 0.045 Uiso 0.596(6) 1 calc R U P A 1
C6A C 0.0746(15) 0.2738(17) 0.3062(12) 0.020(3) Uani 0.596(6) 1 d . U P A 1
C5A C 0.0211(17) 0.2247(15) 0.1707(14) 0.037(4) Uani 0.596(6) 1 d . U P A 1
H5A H -0.062451 0.230900 0.126267 0.044 Uiso 0.596(6) 1 calc R U P A 1
C4A C 0.0894(9) 0.1682(8) 0.1036(9) 0.041(2) Uani 0.596(6) 1 d . U P A 1
H4A H 0.053533 0.133485 0.011207 0.050 Uiso 0.596(6) 1 calc R U P A 1
N4A N 0.5043(18) 0.4871(17) 0.7645(18) 0.032(4) Uani 0.596(6) 1 d . . P A 1
C3A C 0.2119(8) 0.1610(7) 0.1696(6) 0.0338(17) Uani 0.596(6) 1 d . U P A 1
H3A H 0.259541 0.119437 0.123111 0.041 Uiso 0.596(6) 1 calc R U P A 1
N3A N 0.6174(10) 0.4808(9) 0.7728(9) 0.020(2) Uani 0.596(6) 1 d . . P A 1
C2A C 0.2631(13) 0.2150(14) 0.3036(15) 0.025(3) Uani 0.596(6) 1 d . U P A 1
N2A N 0.198(2) 0.273(2) 0.372(2) 0.023(4) Uani 0.596(6) 1 d . U P A 1
C1A C 0.3947(8) 0.2128(7) 0.3806(7) 0.0239(17) Uani 0.596(6) 1 d . U P A 1
H1AA H 0.471196 0.277187 0.389367 0.029 Uiso 0.596(6) 1 calc R U P A 1
H1AB H 0.398726 0.126833 0.330266 0.029 Uiso 0.596(6) 1 calc R U P A 1
C16A C 0.3052(8) 0.1240(7) 0.6107(8) 0.0341(18) Uani 0.654(11) 1 d . U P A 1
H16A H 0.286022 0.038968 0.603037 0.041 Uiso 0.654(11) 1 calc R U P A 1
H16B H 0.393459 0.184102 0.689578 0.041 Uiso 0.654(11) 1 calc R U P A 1
C9A C 0.6411(8) 0.4029(7) 0.6593(7) 0.0284(16) Uani 0.596(6) 1 d . U P A 1
H9AA H 0.739524 0.413795 0.688978 0.034 Uiso 0.596(6) 1 calc R U P A 1
H9AB H 0.617708 0.432516 0.596237 0.034 Uiso 0.596(6) 1 calc R U P A 1
C19B C 0.4265(11) 0.1786(11) 0.5972(11) 0.033(3) Uani 0.346(11) 1 d . U P A 2
H19A H 0.466040 0.243292 0.692622 0.039 Uiso 0.346(11) 1 calc R U P A 2
H19B H 0.482647 0.124124 0.582017 0.039 Uiso 0.346(11) 1 calc R U P A 2
C13B C 0.1540(11) 0.1224(10) 0.0390(10) 0.037(3) Uani 0.404(6) 1 d . U P A 2
H13D H 0.068402 0.097949 -0.035839 0.056 Uiso 0.404(6) 1 calc R U P A 2
H13E H 0.174761 0.045208 0.027417 0.056 Uiso 0.404(6) 1 calc R U P A 2
H13F H 0.229364 0.183027 0.043765 0.056 Uiso 0.404(6) 1 calc R U P A 2
C10B C 0.1382(12) 0.1843(10) 0.1627(11) 0.026(2) Uani 0.404(6) 1 d D U P A 2
N3B N 0.194(4) 0.286(4) 0.386(4) 0.024(6) Uani 0.404(6) 1 d . U P A 2
N4B N 0.2357(16) 0.2330(16) 0.2873(19) 0.033(4) Uani 0.404(6) 1 d . . P A 2
C4B C 0.7656(15) 0.6141(14) 0.9628(14) 0.050(3) Uani 0.404(6) 1 d . U P A 2
H4B H 0.854188 0.659571 1.035417 0.060 Uiso 0.404(6) 1 calc R U P A 2
C3B C 0.7441(12) 0.5187(12) 0.8431(12) 0.041(3) Uani 0.404(6) 1 d . U P A 2
H3B H 0.820303 0.499381 0.830540 0.049 Uiso 0.404(6) 1 calc R U P A 2
C1B C 0.5855(12) 0.3518(12) 0.6104(11) 0.031(2) Uani 0.404(6) 1 d . U P A 2
H1BA H 0.648965 0.304654 0.615871 0.037 Uiso 0.404(6) 1 calc R U P A 2
H1BB H 0.603083 0.393648 0.561951 0.037 Uiso 0.404(6) 1 calc R U P A 2
C6B C 0.526(2) 0.577(2) 0.881(2) 0.030(5) Uani 0.404(6) 1 d D U P A 2
C5B C 0.655(3) 0.6412(19) 0.974(2) 0.042(5) Uani 0.404(6) 1 d . U P A 2
H5B H 0.669969 0.712566 1.054865 0.051 Uiso 0.404(6) 1 calc R U P A 2
C2B C 0.618(2) 0.4507(18) 0.7418(18) 0.025(4) Uani 0.404(6) 1 d . U P A 2
C7B C 0.393(3) 0.579(3) 0.911(3) 0.042(6) Uani 0.404(6) 1 d D U P A 2
H7BA H 0.338174 0.612659 0.865270 0.063 Uiso 0.404(6) 1 calc R U P A 2
H7BB H 0.424255 0.634005 1.006610 0.063 Uiso 0.404(6) 1 calc R U P A 2
H7BC H 0.337562 0.490986 0.881325 0.063 Uiso 0.404(6) 1 calc R U P A 2
C9B C 0.3758(11) 0.2386(12) 0.3183(12) 0.046(3) Uani 0.404(6) 1 d . U P A 2
H9B1 H 0.439790 0.329451 0.370461 0.060 Uiso 0.404(6) 1 calc R U P A 2
H9B2 H 0.386253 0.193687 0.236044 0.060 Uiso 0.404(6) 1 calc R U P A 2
C98 C 0.4082(13) 0.1749(13) 0.3955(12) 0.036(3) Uani 0.404(6) 1 d . U P A 2
H98A H 0.335718 0.088303 0.346701 0.047 Uiso 0.404(6) 1 calc R U P A 2
H98B H 0.496307 0.162869 0.401784 0.047 Uiso 0.404(6) 1 calc R U P A 2
C14 C -0.008(4) 0.329(4) 0.403(3) 0.042(8) Uani 0.404(6) 1 d . U P A 2
H14D H -0.023608 0.282008 0.445995 0.062 Uiso 0.404(6) 1 calc R U P A 2
H14E H -0.095827 0.324792 0.346678 0.062 Uiso 0.404(6) 1 calc R U P A 2
H14F H 0.050364 0.419814 0.470148 0.062 Uiso 0.404(6) 1 calc R U P A 2
C12B C 0.059(2) 0.274(3) 0.3254(17) 0.024(5) Uani 0.404(6) 1 d D U P A 2
C11B C 0.024(2) 0.211(2) 0.1867(18) 0.028(5) Uani 0.404(6) 1 d D U P A 2
H11B H -0.063274 0.189929 0.120102 0.034 Uiso 0.404(6) 1 calc R U P A 2
N2B N 0.482(2) 0.468(2) 0.750(2) 0.014(4) Uani 0.404(6) 1 d . U P A 2
C18B C 0.2771(16) 0.0975(14) 0.5448(18) 0.041(4) Uani 0.346(11) 1 d . U P A 2
H18A H 0.272637 0.016253 0.543733 0.050 Uiso 0.346(11) 1 calc R U P A 2
H18B H 0.226667 0.074615 0.452763 0.050 Uiso 0.346(11) 1 calc R U P A 2
O5 O 0.6108(11) 0.0976(11) 1.0643(12) 0.053(3) Uani 0.3 1 d D U P B 1
H90 H 0.609400 0.096320 0.998528 0.080 Uiso 0.3 1 d . U P C 1
C22 C 0.6301(17) -0.0115(13) 1.0426(17) 0.048(4) Uani 0.3 1 d D U P B 1
H22A H 0.727928 0.002647 1.067694 0.072 Uiso 0.3 1 calc R U P B 1
H22B H 0.576529 -0.077694 0.948813 0.072 Uiso 0.3 1 calc R U P B 1
H22C H 0.600066 -0.039996 1.095149 0.072 Uiso 0.3 1 calc R U P B 1
O6 O 0.4735(13) 0.0848(15) 0.9873(16) 0.041(4) Uani 0.2 1 d D U P D 2
H91 H 0.380190 0.056520 0.941489 0.062 Uiso 0.2 1 d . U P E 2
C23 C 0.568(3) 0.072(4) 1.090(3) 0.086(11) Uani 0.2 1 d D U P D 2
H23A H 0.609049 0.010279 1.050169 0.128 Uiso 0.2 1 calc R U P D 2
H23B H 0.516625 0.039880 1.128396 0.128 Uiso 0.2 1 calc R U P D 2
H23C H 0.640309 0.155641 1.158299 0.128 Uiso 0.2 1 calc R U P D 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 N2B 1.94(2) . ?
Cu1 N3B 2.00(4) . ?
Cu1 N2A 2.11(2) . ?
Cu1 N1 2.098(3) . ?
Cu1 N4A 2.146(17) . ?
Cu1 N6 2.231(3) . ?
Cu1 Cl1 2.2762(10) . ?
O1 Cl2 1.439(4) . ?
N1 C98 1.363(13) . ?
N1 C8A 1.393(7) . ?
N1 C19B 1.470(12) . ?
N1 C1A 1.544(8) . ?
N1 C15A 1.578(7) . ?
N1 C1B 1.736(13) . ?
Cl2 O4 1.426(4) . ?
Cl2 O3 1.431(4) . ?
Cl2 O2 1.429(3) . ?
N6 C19 1.346(5) . ?
N6 N5 1.372(4) . ?
N5 C17 1.364(5) . ?
N5 C16A 1.392(8) . ?
N5 C18B 1.611(17) . ?
C17 C18 1.340(7) . ?
C17 C20 1.507(6) . ?
C18 C19 1.398(6) . ?
C18 H18 0.9500 . ?
C19 C21 1.499(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C15A C16A 1.512(10) . ?
C15A H15A 0.9900 . ?
C15A H15B 0.9900 . ?
C14A C12A 1.45(2) . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C13A C10A 1.504(10) . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C12A N4A 1.32(2) . ?
C12A C11A 1.436(18) . ?
C11A C10A 1.410(18) . ?
C11A H11A 0.9500 . ?
C10A N3A 1.345(12) . ?
C8A C9A 1.504(10) . ?
C8A H8AA 0.9900 . ?
C8A H8AB 0.9900 . ?
C7A C6A 1.53(3) . ?
C7A H7A1 0.9800 . ?
C7A H7A2 0.9800 . ?
C7A H7A3 0.9800 . ?
C6A N2A 1.36(3) . ?
C6A C5A 1.397(17) . ?
C5A C4A 1.352(17) . ?
C5A H5A 0.9500 . ?
C4A C3A 1.384(11) . ?
C4A H4A 0.9500 . ?
N4A N3A 1.23(2) . ?
C3A C2A 1.372(17) . ?
C3A H3A 0.9500 . ?
N3A C9A 1.465(10) . ?
C2A N2A 1.34(3) . ?
C2A C1A 1.481(13) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C16A H16A 0.9900 . ?
C16A H16B 0.9900 . ?
C9A H9AA 0.9900 . ?
C9A H9AB 0.9900 . ?
C19B C18B 1.518(19) . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C13B C10B 1.483(15) . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C10B N4B 1.36(2) . ?
C10B C11B 1.442(18) . ?
N3B C12B 1.39(5) . ?
N3B N4B 1.39(5) . ?
N4B C9B 1.447(18) . ?
C4B C5B 1.35(3) . ?
C4B C3B 1.357(18) . ?
C4B H4B 0.9500 . ?
C3B C2B 1.34(2) . ?
C3B H3B 0.9500 . ?
C1B C2B 1.437(19) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C6B C5B 1.33(3) . ?
C6B N2B 1.44(3) . ?
C6B C7B 1.62(3) . ?
C5B H5B 0.9500 . ?
C2B N2B 1.58(3) . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C9B C98 1.492(18) . ?
C9B H9B1 0.9900 . ?
C9B H9B2 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C14 C12B 1.41(5) . ?
C14 H14D 0.9800 . ?
C14 H14E 0.9800 . ?
C14 H14F 0.9800 . ?
C12B C11B 1.440(17) . ?
C11B H11B 0.9500 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
O5 C22 1.325(9) . ?
O5 H90 0.812(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
O6 C23 1.468(10) . ?
O6 H91 0.914(12) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2B Cu1 N3B 169.5(14) . . ?
N2B Cu1 N1 86.9(7) . . ?
N3B Cu1 N1 86.5(12) . . ?
N2A Cu1 N1 81.9(8) . . ?
N2A Cu1 N4A 163.0(9) . . ?
N1 Cu1 N4A 87.6(5) . . ?
N2B Cu1 N6 93.2(8) . . ?
N3B Cu1 N6 95.7(13) . . ?
N2A Cu1 N6 97.2(7) . . ?
N1 Cu1 N6 96.52(13) . . ?
N4A Cu1 N6 97.2(6) . . ?
N2B Cu1 Cl1 92.2(7) . . ?
N3B Cu1 Cl1 89.1(13) . . ?
N2A Cu1 Cl1 92.5(8) . . ?
N1 Cu1 Cl1 147.71(11) . . ?
N4A Cu1 Cl1 89.3(6) . . ?
N6 Cu1 Cl1 115.76(8) . . ?
C98 N1 C19B 119.6(8) . . ?
C8A N1 C1A 109.7(5) . . ?
C8A N1 C15A 109.6(4) . . ?
C1A N1 C15A 102.9(4) . . ?
C98 N1 C1B 103.1(7) . . ?
C19B N1 C1B 97.6(6) . . ?
C98 N1 Cu1 123.2(6) . . ?
C8A N1 Cu1 123.1(4) . . ?
C19B N1 Cu1 110.4(5) . . ?
C1A N1 Cu1 101.7(4) . . ?
C15A N1 Cu1 107.8(3) . . ?
C1B N1 Cu1 95.1(4) . . ?
O4 Cl2 O3 109.0(3) . . ?
O4 Cl2 O2 110.6(2) . . ?
O3 Cl2 O2 108.7(2) . . ?
O4 Cl2 O1 109.7(3) . . ?
O3 Cl2 O1 107.8(3) . . ?
O2 Cl2 O1 111.0(2) . . ?
C19 N6 N5 104.7(3) . . ?
C19 N6 Cu1 135.8(3) . . ?
N5 N6 Cu1 119.5(2) . . ?
C17 N5 N6 110.8(3) . . ?
C17 N5 C16A 125.5(4) . . ?
N6 N5 C16A 123.0(4) . . ?
C17 N5 C18B 130.6(7) . . ?
N6 N5 C18B 115.5(7) . . ?
C18 C17 N5 107.5(4) . . ?
C18 C17 C20 130.3(4) . . ?
N5 C17 C20 122.2(4) . . ?
C17 C18 C19 106.7(4) . . ?
C17 C18 H18 126.7 . . ?
C19 C18 H18 126.7 . . ?
N6 C19 C18 110.4(4) . . ?
N6 C19 C21 122.3(4) . . ?
C18 C19 C21 127.3(4) . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C16A C15A N1 112.3(5) . . ?
C16A C15A H15A 109.2 . . ?
N1 C15A H15A 109.2 . . ?
C16A C15A H15B 109.2 . . ?
N1 C15A H15B 109.2 . . ?
H15A C15A H15B 107.9 . . ?
C12A C14A H14A 109.5 . . ?
C12A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C12A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C10A C13A H13A 109.5 . . ?
C10A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C10A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
N4A C12A C14A 127.3(15) . . ?
N4A C12A C11A 104.0(14) . . ?
C14A C12A C11A 126.4(14) . . ?
C10A C11A C12A 104.3(10) . . ?
C10A C11A H11A 127.8 . . ?
C12A C11A H11A 127.8 . . ?
N3A C10A C11A 106.7(8) . . ?
N3A C10A C13A 124.0(8) . . ?
C11A C10A C13A 129.2(8) . . ?
N1 C8A C9A 110.0(6) . . ?
N1 C8A H8AA 109.7 . . ?
C9A C8A H8AA 109.7 . . ?
N1 C8A H8AB 109.7 . . ?
C9A C8A H8AB 109.7 . . ?
H8AA C8A H8AB 108.2 . . ?
C6A C7A H7A1 109.5 . . ?
C6A C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C6A C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
N2A C6A C5A 121.0(18) . . ?
N2A C6A C7A 120.6(17) . . ?
C5A C6A C7A 118.4(16) . . ?
C4A C5A C6A 119.2(15) . . ?
C4A C5A H5A 120.4 . . ?
C6A C5A H5A 120.4 . . ?
C5A C4A C3A 119.9(10) . . ?
C5A C4A H4A 120.1 . . ?
C3A C4A H4A 120.1 . . ?
N3A N4A C12A 115.2(15) . . ?
N3A N4A Cu1 120.4(13) . . ?
C12A N4A Cu1 124.2(13) . . ?
C4A C3A C2A 118.7(9) . . ?
C4A C3A H3A 120.6 . . ?
C2A C3A H3A 120.6 . . ?
N4A N3A C10A 109.5(11) . . ?
N4A N3A C9A 123.7(11) . . ?
C10A N3A C9A 126.8(9) . . ?
N2A C2A C3A 122.4(13) . . ?
N2A C2A C1A 116.1(15) . . ?
C3A C2A C1A 121.5(12) . . ?
C2A N2A C6A 118.6(19) . . ?
C2A N2A Cu1 111.1(14) . . ?
C6A N2A Cu1 129.4(19) . . ?
C2A C1A N1 115.0(9) . . ?
C2A C1A H1AA 108.5 . . ?
N1 C1A H1AA 108.5 . . ?
C2A C1A H1AB 108.5 . . ?
N1 C1A H1AB 108.5 . . ?
H1AA C1A H1AB 107.5 . . ?
N5 C16A C15A 114.5(6) . . ?
N5 C16A H16A 108.6 . . ?
C15A C16A H16A 108.6 . . ?
N5 C16A H16B 108.6 . . ?
C15A C16A H16B 108.6 . . ?
H16A C16A H16B 107.6 . . ?
N3A C9A C8A 110.2(7) . . ?
N3A C9A H9AA 109.6 . . ?
C8A C9A H9AA 109.6 . . ?
N3A C9A H9AB 109.6 . . ?
C8A C9A H9AB 109.6 . . ?
H9AA C9A H9AB 108.1 . . ?
N1 C19B C18B 102.7(9) . . ?
N1 C19B H19A 111.2 . . ?
C18B C19B H19A 111.2 . . ?
N1 C19B H19B 111.2 . . ?
C18B C19B H19B 111.2 . . ?
H19A C19B H19B 109.1 . . ?
C10B C13B H13D 109.5 . . ?
C10B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C10B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
N4B C10B C11B 101.8(13) . . ?
N4B C10B C13B 126.7(13) . . ?
C11B C10B C13B 131.5(12) . . ?
C12B N3B N4B 107(3) . . ?
C12B N3B Cu1 131(3) . . ?
N4B N3B Cu1 121(2) . . ?
C10B N4B N3B 115(2) . . ?
C10B N4B C9B 123.7(18) . . ?
N3B N4B C9B 121(2) . . ?
C5B C4B C3B 116.7(15) . . ?
C5B C4B H4B 121.7 . . ?
C3B C4B H4B 121.7 . . ?
C2B C3B C4B 121.8(15) . . ?
C2B C3B H3B 119.1 . . ?
C4B C3B H3B 119.1 . . ?
C2B C1B N1 115.3(11) . . ?
C2B C1B H1BA 108.4 . . ?
N1 C1B H1BA 108.4 . . ?
C2B C1B H1BB 108.4 . . ?
N1 C1B H1BB 108.4 . . ?
H1BA C1B H1BB 107.5 . . ?
C5B C6B N2B 126(2) . . ?
C5B C6B C7B 123(2) . . ?
N2B C6B C7B 108.3(19) . . ?
C6B C5B C4B 126(2) . . ?
C6B C5B H5B 117.2 . . ?
C4B C5B H5B 117.2 . . ?
C3B C2B C1B 125.9(17) . . ?
C3B C2B N2B 124.6(16) . . ?
C1B C2B N2B 109.5(15) . . ?
C6B C7B H7BA 109.5 . . ?
C6B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C6B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N4B C9B C98 108.3(13) . . ?
N4B C9B H9B1 110.0 . . ?
C98 C9B H9B1 110.0 . . ?
N4B C9B H9B2 110.0 . . ?
C98 C9B H9B2 110.0 . . ?
H9B1 C9B H9B2 108.4 . . ?
N1 C98 C9B 114.6(10) . . ?
N1 C98 H98A 108.6 . . ?
C9B C98 H98A 108.6 . . ?
N1 C98 H98B 108.6 . . ?
C9B C98 H98B 108.6 . . ?
H98A C98 H98B 107.6 . . ?
C12B C14 H14D 109.5 . . ?
C12B C14 H14E 109.5 . . ?
H14D C14 H14E 109.5 . . ?
C12B C14 H14F 109.5 . . ?
H14D C14 H14F 109.5 . . ?
H14E C14 H14F 109.5 . . ?
N3B C12B C14 120(3) . . ?
N3B C12B C11B 105(2) . . ?
C14 C12B C11B 135(3) . . ?
C12B C11B C10B 110.7(18) . . ?
C12B C11B H11B 124.6 . . ?
C10B C11B H11B 124.6 . . ?
C6B N2B C2B 105.1(16) . . ?
C6B N2B Cu1 139.3(17) . . ?
C2B N2B Cu1 112.0(15) . . ?
C19B C18B N5 113.6(11) . . ?
C19B C18B H18A 108.9 . . ?
N5 C18B H18A 108.9 . . ?
C19B C18B H18B 108.9 . . ?
N5 C18B H18B 108.9 . . ?
H18A C18B H18B 107.7 . . ?
C22 O5 H90 100.3(13) . . ?
O5 C22 H22A 109.5 . . ?
O5 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O5 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 O6 H91 136(2) . . ?
O6 C23 H23A 109.5 . . ?
O6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 N6 N5 C17 0.3(4) . . . . ?
Cu1 N6 N5 C17 -179.9(2) . . . . ?
C19 N6 N5 C16A -170.4(5) . . . . ?
Cu1 N6 N5 C16A 9.4(6) . . . . ?
C19 N6 N5 C18B 162.6(7) . . . . ?
Cu1 N6 N5 C18B -17.5(7) . . . . ?
N6 N5 C17 C18 0.2(4) . . . . ?
C16A N5 C17 C18 170.6(5) . . . . ?
C18B N5 C17 C18 -158.7(9) . . . . ?
N6 N5 C17 C20 -178.5(3) . . . . ?
C16A N5 C17 C20 -8.1(7) . . . . ?
C18B N5 C17 C20 22.6(10) . . . . ?
N5 C17 C18 C19 -0.5(4) . . . . ?
C20 C17 C18 C19 178.0(4) . . . . ?
N5 N6 C19 C18 -0.6(4) . . . . ?
Cu1 N6 C19 C18 179.6(3) . . . . ?
N5 N6 C19 C21 177.2(4) . . . . ?
Cu1 N6 C19 C21 -2.6(6) . . . . ?
C17 C18 C19 N6 0.7(5) . . . . ?
C17 C18 C19 C21 -177.0(4) . . . . ?
C8A N1 C15A C16A 74.8(6) . . . . ?
C1A N1 C15A C16A -168.6(5) . . . . ?
Cu1 N1 C15A C16A -61.6(5) . . . . ?
N4A C12A C11A C10A -3.6(16) . . . . ?
C14A C12A C11A C10A -167.4(16) . . . . ?
C12A C11A C10A N3A 0.6(12) . . . . ?
C12A C11A C10A C13A -177.1(9) . . . . ?
C1A N1 C8A C9A 87.0(6) . . . . ?
C15A N1 C8A C9A -160.8(5) . . . . ?
Cu1 N1 C8A C9A -32.4(7) . . . . ?
N2A C6A C5A C4A 4(3) . . . . ?
C7A C6A C5A C4A -173.9(15) . . . . ?
C6A C5A C4A C3A -0.8(19) . . . . ?
C14A C12A N4A N3A 169.6(18) . . . . ?
C11A C12A N4A N3A 6(2) . . . . ?
C14A C12A N4A Cu1 -16(3) . . . . ?
C11A C12A N4A Cu1 -179.6(13) . . . . ?
C5A C4A C3A C2A -1.7(15) . . . . ?
C12A N4A N3A C10A -6(2) . . . . ?
Cu1 N4A N3A C10A 179.4(10) . . . . ?
C12A N4A N3A C9A 175.5(13) . . . . ?
Cu1 N4A N3A C9A 1(2) . . . . ?
C11A C10A N3A N4A 3.0(16) . . . . ?
C13A C10A N3A N4A -179.2(13) . . . . ?
C11A C10A N3A C9A -178.4(10) . . . . ?
C13A C10A N3A C9A -0.6(15) . . . . ?
C4A C3A C2A N2A 1(2) . . . . ?
C4A C3A C2A C1A -178.9(9) . . . . ?
C3A C2A N2A C6A 3(3) . . . . ?
C1A C2A N2A C6A -177.5(17) . . . . ?
C3A C2A N2A Cu1 -167.5(11) . . . . ?
C1A C2A N2A Cu1 12(2) . . . . ?
C5A C6A N2A C2A -5(3) . . . . ?
C7A C6A N2A C2A 173(2) . . . . ?
C5A C6A N2A Cu1 163.0(17) . . . . ?
C7A C6A N2A Cu1 -19(3) . . . . ?
N2A C2A C1A N1 17.2(19) . . . . ?
C3A C2A C1A N1 -163.2(10) . . . . ?
C8A N1 C1A C2A -167.6(8) . . . . ?
C15A N1 C1A C2A 75.8(8) . . . . ?
Cu1 N1 C1A C2A -35.8(8) . . . . ?
C17 N5 C16A C15A 137.9(5) . . . . ?
N6 N5 C16A C15A -52.8(8) . . . . ?
N1 C15A C16A N5 86.1(7) . . . . ?
N4A N3A C9A C8A -60.3(17) . . . . ?
C10A N3A C9A C8A 121.4(10) . . . . ?
N1 C8A C9A N3A 75.2(8) . . . . ?
C98 N1 C19B C18B -81.5(12) . . . . ?
C1B N1 C19B C18B 168.7(9) . . . . ?
Cu1 N1 C19B C18B 70.4(9) . . . . ?
C11B C10B N4B N3B 0(3) . . . . ?
C13B C10B N4B N3B 180(2) . . . . ?
C11B C10B N4B C9B -175.2(16) . . . . ?
C13B C10B N4B C9B 4(2) . . . . ?
C12B N3B N4B C10B 0(4) . . . . ?
Cu1 N3B N4B C10B -174(2) . . . . ?
C12B N3B N4B C9B 175(2) . . . . ?
Cu1 N3B N4B C9B 2(4) . . . . ?
C5B C4B C3B C2B -3(2) . . . . ?
C98 N1 C1B C2B 169.4(14) . . . . ?
C19B N1 C1B C2B -67.8(14) . . . . ?
Cu1 N1 C1B C2B 43.6(13) . . . . ?
N2B C6B C5B C4B -2(4) . . . . ?
C7B C6B C5B C4B 158(2) . . . . ?
C3B C4B C5B C6B 5(3) . . . . ?
C4B C3B C2B C1B 177.3(16) . . . . ?
C4B C3B C2B N2B -3(3) . . . . ?
N1 C1B C2B C3B 156.4(16) . . . . ?
N1 C1B C2B N2B -24(2) . . . . ?
C10B N4B C9B C98 -126.6(16) . . . . ?
N3B N4B C9B C98 58(3) . . . . ?
C19B N1 C98 C9B 169.9(9) . . . . ?
C1B N1 C98 C9B -83.3(11) . . . . ?
Cu1 N1 C98 C9B 21.8(14) . . . . ?
N4B C9B C98 N1 -69.5(15) . . . . ?
N4B N3B C12B C14 -175(3) . . . . ?
Cu1 N3B C12B C14 -3(6) . . . . ?
N4B N3B C12B C11B 0(4) . . . . ?
Cu1 N3B C12B C11B 173(3) . . . . ?
N3B C12B C11B C10B 0(3) . . . . ?
C14 C12B C11B C10B 174(3) . . . . ?
N4B C10B C11B C12B 0(2) . . . . ?
C13B C10B C11B C12B -179.6(17) . . . . ?
C5B C6B N2B C2B -3(3) . . . . ?
C7B C6B N2B C2B -165(2) . . . . ?
C5B C6B N2B Cu1 -159(2) . . . . ?
C7B C6B N2B Cu1 39(4) . . . . ?
C3B C2B N2B C6B 5(3) . . . . ?
C1B C2B N2B C6B -174.6(19) . . . . ?
C3B C2B N2B Cu1 168.3(17) . . . . ?
C1B C2B N2B Cu1 -12(2) . . . . ?
N1 C19B C18B N5 -94.0(12) . . . . ?
C17 N5 C18B C19B -139.4(9) . . . . ?
N6 N5 C18B C19B 62.5(13) . . . . ?

_refine_diff_density_max         1.195
_refine_diff_density_min         -0.485
_refine_diff_density_rms         0.103



####################################################################### 
# 
# 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_rf1178_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2076673'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
_audit_creation_date             2020-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Cu(L2)Cl]ClO4'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H32 Cl Cu N6 O2, Cl O4'
_chemical_formula_sum            'C22 H32 Cl2 Cu N6 O6'
_chemical_formula_weight         610.97
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.3521(9)
_cell_length_b                   20.4978(9)
_cell_length_c                   15.1917(7)
_cell_angle_alpha                90
_cell_angle_beta                 104.876(2)
_cell_angle_gamma                90
_cell_volume                     6125.2(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9632
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.75
_cell_measurement_theta_min      2.42
_shelx_estimated_absorpt_T_max   0.881
_shelx_estimated_absorpt_T_min   0.794
_exptl_absorpt_coefficient_mu    0.930
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.5980
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/4 (Bruker,2014/4) was used for absorption correction. wR2(int) was 0.1516 before and 0.0783 after correction. The Ratio of minimum to maximum transmission is 0.8018. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             2536
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.14
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            79236
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.999
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.435
_diffrn_ambient_temperature      99.98
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4864
_reflns_number_total             6021
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.733
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         6021
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0515
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0536P)²+29.4702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1386
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
O6A \\sim O6B \\sim O7A \\sim O7B: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(O6B)=Sof(Cl2B)=Sof(O7B)=1-FVAR(1)
 Sof(O6A)=Sof(Cl2A)=Sof(O7A)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C9(H9A,H9B), C10(H10A,H10B), C16(H16A,H16B), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C12(H12), C19(H19)
4.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C),
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6417(2) 0.65201(18) 0.8340(3) 0.0334(8) Uani 1 1 d . . . . .
H1A H 0.660887 0.633667 0.895562 0.040 Uiso 1 1 calc R . . . .
H1B H 0.603519 0.623863 0.801942 0.040 Uiso 1 1 calc R . . . .
C2 C 0.61651(18) 0.71984(17) 0.8418(2) 0.0271(7) Uani 1 1 d . . . . .
C3 C 0.55345(18) 0.73222(17) 0.8558(2) 0.0281(8) Uani 1 1 d . . . . .
C4 C 0.53358(18) 0.79681(18) 0.8644(2) 0.0309(8) Uani 1 1 d . . . . .
O4 O 0.8595(2) 0.59107(14) 0.6580(2) 0.0642(10) Uani 1 1 d . . . . .
N4 N 0.84110(16) 0.69515(16) 0.8389(2) 0.0361(7) Uani 1 1 d . . . . .
C5 C 0.57922(18) 0.84610(18) 0.8592(3) 0.0328(8) Uani 1 1 d . . . . .
H5 H 0.567439 0.890469 0.864879 0.039 Uiso 1 1 calc R . . . .
O5 O 0.8426(2) 0.48548(16) 0.7082(2) 0.0727(11) Uani 1 1 d . . . . .
N5 N 0.70860(15) 0.74765(15) 0.6156(2) 0.0314(7) Uani 1 1 d . . . . .
C6 C 0.64147(18) 0.83030(17) 0.8459(3) 0.0308(8) Uani 1 1 d . . . . .
H6 H 0.672334 0.864537 0.843113 0.037 Uiso 1 1 calc R . . . .
N6 N 0.74251(16) 0.78387(16) 0.6889(2) 0.0337(7) Uani 1 1 d . . . . .
C7 C 0.5104(2) 0.6625(2) 0.9511(3) 0.0425(10) Uani 1 1 d . . . . .
H7A H 0.480838 0.624593 0.949490 0.064 Uiso 1 1 calc GR . . . .
H7B H 0.493315 0.699215 0.980207 0.064 Uiso 1 1 calc GR . . . .
H7C H 0.556700 0.651734 0.985966 0.064 Uiso 1 1 calc GR . . . .
C8 C 0.4490(2) 0.8721(2) 0.8820(3) 0.0428(10) Uani 1 1 d . . . . .
H8A H 0.451707 0.896398 0.827481 0.064 Uiso 1 1 calc GR . . . .
H8B H 0.478906 0.892471 0.935976 0.064 Uiso 1 1 calc GR . . . .
H8C H 0.402087 0.872626 0.887489 0.064 Uiso 1 1 calc GR . . . .
C9 C 0.7350(2) 0.59182(19) 0.8003(3) 0.0366(9) Uani 1 1 d . . . . .
H9A H 0.753953 0.582154 0.747885 0.044 Uiso 1 1 calc R . . . .
H9B H 0.704420 0.555459 0.806348 0.044 Uiso 1 1 calc R . . . .
C10 C 0.7926(2) 0.5963(2) 0.8864(3) 0.0417(10) Uani 1 1 d . . . . .
H10A H 0.776208 0.618448 0.934615 0.050 Uiso 1 1 calc R . . . .
H10B H 0.807482 0.551807 0.907986 0.050 Uiso 1 1 calc R . . . .
C11 C 0.9147(2) 0.6122(2) 0.8776(2) 0.0440(11) Uani 1 1 d . . . . .
C12 C 0.9485(2) 0.6640(2) 0.8524(3) 0.0452(11) Uani 1 1 d . . . . .
H12 H 0.994934 0.664903 0.851107 0.054 Uiso 1 1 calc R . . . .
C13 C 0.90180(19) 0.7152(2) 0.8289(2) 0.0392(9) Uani 1 1 d . . . . .
C14 C 0.9375(3) 0.5440(2) 0.9051(3) 0.0625(15) Uani 1 1 d . . . . .
H14A H 0.912263 0.513334 0.859267 0.094 Uiso 1 1 calc GR . . . .
H14B H 0.928857 0.534122 0.964215 0.094 Uiso 1 1 calc GR . . . .
H14C H 0.986231 0.540061 0.909690 0.094 Uiso 1 1 calc GR . . . .
C15 C 0.9132(2) 0.7822(2) 0.7976(3) 0.0472(11) Uani 1 1 d . . . . .
H15A H 0.883202 0.789632 0.736737 0.071 Uiso 1 1 calc GR . . . .
H15B H 0.960654 0.786766 0.795392 0.071 Uiso 1 1 calc GR . . . .
H15C H 0.903124 0.814359 0.840121 0.071 Uiso 1 1 calc GR . . . .
C16 C 0.65852(19) 0.65665(19) 0.6838(2) 0.0331(8) Uani 1 1 d . . . . .
H16A H 0.620358 0.687903 0.675836 0.040 Uiso 1 1 calc R . . . .
H16B H 0.639022 0.613199 0.663899 0.040 Uiso 1 1 calc R . . . .
C17 C 0.7040(2) 0.67745(19) 0.6228(2) 0.0352(9) Uani 1 1 d . . . . .
H17A H 0.750173 0.659403 0.647722 0.042 Uiso 1 1 calc R . . . .
H17B H 0.685785 0.658874 0.561204 0.042 Uiso 1 1 calc R . . . .
C18 C 0.68708(19) 0.7856(2) 0.5395(2) 0.0352(9) Uani 1 1 d . . . . .
C19 C 0.7085(2) 0.8477(2) 0.5646(3) 0.0380(9) Uani 1 1 d . . . . .
H19 H 0.701739 0.885134 0.526477 0.046 Uiso 1 1 calc R . . . .
C20 C 0.7424(2) 0.8453(2) 0.6578(3) 0.0367(9) Uani 1 1 d . . . . .
C21 C 0.6454(2) 0.7593(2) 0.4509(3) 0.0421(10) Uani 1 1 d . . . . .
H21A H 0.638535 0.793481 0.404430 0.063 Uiso 1 1 calc GR . . . .
H21B H 0.601233 0.744726 0.458212 0.063 Uiso 1 1 calc GR . . . .
H21C H 0.669168 0.722283 0.432151 0.063 Uiso 1 1 calc GR . . . .
C22 C 0.7743(2) 0.9001(2) 0.7176(3) 0.0486(11) Uani 1 1 d . . . . .
H22A H 0.810669 0.919163 0.694387 0.073 Uiso 1 1 calc GR . . . .
H22B H 0.793287 0.883792 0.779583 0.073 Uiso 1 1 calc GR . . . .
H22C H 0.739893 0.933385 0.718324 0.073 Uiso 1 1 calc GR . . . .
N2 N 0.66061(15) 0.76875(14) 0.8367(2) 0.0282(6) Uani 1 1 d . . . . .
Cu1 Cu 0.75221(2) 0.74006(2) 0.82721(3) 0.02803(14) Uani 1 1 d . . . . .
N1 N 0.69517(16) 0.65345(15) 0.7825(2) 0.0308(7) Uani 1 1 d . . . . .
Cl1 Cl 0.80283(5) 0.81553(5) 0.93574(6) 0.0370(2) Uani 1 1 d . . . . .
O1 O 0.51101(13) 0.68030(12) 0.85957(16) 0.0323(6) Uani 1 1 d . . . . .
O2 O 0.47024(12) 0.80538(13) 0.87474(18) 0.0359(6) Uani 1 1 d . . . . .
N3 N 0.85002(17) 0.63226(16) 0.8699(2) 0.0363(8) Uani 1 1 d . . . . .
O6A O 0.7720(4) 0.5338(4) 0.5885(8) 0.103(4) Uani 0.539(8) 1 d . U P A 1
Cl2A Cl 0.8424(4) 0.5254(4) 0.6291(6) 0.0332(14) Uani 0.539(8) 1 d . . P A 1
O7A O 0.8760(5) 0.5012(3) 0.5664(5) 0.068(2) Uani 0.539(8) 1 d . U P A 1
O6B O 0.8157(7) 0.5053(4) 0.5564(5) 0.074(3) Uani 0.461(8) 1 d . U P A 2
Cl2B Cl 0.8592(5) 0.5261(5) 0.6430(7) 0.0317(15) Uani 0.461(8) 1 d . . P A 2
O7B O 0.9268(5) 0.5073(4) 0.6516(9) 0.090(4) Uani 0.461(8) 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.497(5) . ?
C1 N1 1.495(4) . ?
C2 C3 1.377(5) . ?
C2 N2 1.361(5) . ?
C3 C4 1.400(5) . ?
C3 O1 1.381(4) . ?
C4 C5 1.388(5) . ?
C4 O2 1.350(4) . ?
O4 Cl2A 1.432(9) . ?
O4 Cl2B 1.350(11) . ?
N4 C13 1.347(5) . ?
N4 Cu1 1.997(3) . ?
N4 N3 1.369(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.372(5) . ?
O5 Cl2A 1.454(9) . ?
O5 Cl2B 1.401(12) . ?
N5 N6 1.369(5) . ?
N5 C17 1.448(5) . ?
N5 C18 1.369(4) . ?
C6 H6 0.9500 . ?
C6 N2 1.338(5) . ?
N6 C20 1.345(5) . ?
N6 Cu1 2.246(3) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 O1 1.441(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 O2 1.447(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.519(6) . ?
C9 N1 1.488(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 N3 1.456(5) . ?
C11 C12 1.373(7) . ?
C11 C14 1.497(6) . ?
C11 N3 1.355(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.400(6) . ?
C13 C15 1.490(6) . ?
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 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.529(5) . ?
C16 N1 1.495(5) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.367(6) . ?
C18 C21 1.495(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.408(6) . ?
C20 C22 1.485(6) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
N2 Cu1 1.995(3) . ?
Cu1 N1 2.134(3) . ?
Cu1 Cl1 2.3023(11) . ?
O6A Cl2A 1.419(11) . ?
Cl2A O7A 1.396(11) . ?
O6B Cl2B 1.449(11) . ?
Cl2B O7B 1.401(13) . ?

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
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
N1 C1 H1A 109.8 . . ?
N1 C1 H1B 109.8 . . ?
N1 C1 C2 109.4(3) . . ?
C3 C2 C1 122.3(3) . . ?
N2 C2 C1 115.8(3) . . ?
N2 C2 C3 121.8(3) . . ?
C2 C3 C4 119.4(3) . . ?
C2 C3 O1 118.8(3) . . ?
O1 C3 C4 121.7(3) . . ?
C5 C4 C3 118.0(3) . . ?
O2 C4 C3 116.2(3) . . ?
O2 C4 C5 125.8(3) . . ?
C13 N4 Cu1 133.3(3) . . ?
C13 N4 N3 106.4(3) . . ?
N3 N4 Cu1 120.1(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(3) . . ?
C6 C5 H5 120.2 . . ?
N6 N5 C17 120.4(3) . . ?
N6 N5 C18 111.4(3) . . ?
C18 N5 C17 128.0(3) . . ?
C5 C6 H6 118.6 . . ?
N2 C6 C5 122.9(3) . . ?
N2 C6 H6 118.6 . . ?
N5 N6 Cu1 116.7(2) . . ?
C20 N6 N5 105.5(3) . . ?
C20 N6 Cu1 134.0(3) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C7 H7A 109.5 . . ?
O1 C7 H7B 109.5 . . ?
O1 C7 H7C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O2 C8 H8A 109.5 . . ?
O2 C8 H8B 109.5 . . ?
O2 C8 H8C 109.5 . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.3 . . ?
C10 C9 H9B 109.3 . . ?
N1 C9 H9A 109.3 . . ?
N1 C9 H9B 109.3 . . ?
N1 C9 C10 111.7(3) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N3 C10 C9 111.0(3) . . ?
N3 C10 H10A 109.4 . . ?
N3 C10 H10B 109.4 . . ?
C12 C11 C14 131.1(4) . . ?
N3 C11 C12 106.6(4) . . ?
N3 C11 C14 122.2(5) . . ?
C11 C12 H12 126.4 . . ?
C11 C12 C13 107.2(4) . . ?
C13 C12 H12 126.4 . . ?
N4 C13 C12 108.9(4) . . ?
N4 C13 C15 122.6(3) . . ?
C12 C13 C15 128.4(4) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 107.7 . . ?
C17 C16 H16A 108.9 . . ?
C17 C16 H16B 108.9 . . ?
N1 C16 H16A 108.9 . . ?
N1 C16 H16B 108.9 . . ?
N1 C16 C17 113.3(3) . . ?
N5 C17 C16 112.6(3) . . ?
N5 C17 H17A 109.1 . . ?
N5 C17 H17B 109.1 . . ?
C16 C17 H17A 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N5 C18 C21 122.6(4) . . ?
C19 C18 N5 106.5(4) . . ?
C19 C18 C21 130.8(3) . . ?
C18 C19 H19 126.7 . . ?
C18 C19 C20 106.7(3) . . ?
C20 C19 H19 126.7 . . ?
N6 C20 C19 110.0(4) . . ?
N6 C20 C22 122.1(3) . . ?
C19 C20 C22 127.9(4) . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 N2 Cu1 115.4(2) . . ?
C6 N2 C2 118.3(3) . . ?
C6 N2 Cu1 126.0(2) . . ?
N4 Cu1 N6 97.31(11) . . ?
N4 Cu1 N1 92.93(13) . . ?
N4 Cu1 Cl1 91.01(10) . . ?
N6 Cu1 Cl1 108.48(9) . . ?
N2 Cu1 N4 166.34(12) . . ?
N2 Cu1 N6 95.17(11) . . ?
N2 Cu1 N1 79.98(12) . . ?
N2 Cu1 Cl1 90.29(9) . . ?
N1 Cu1 N6 97.17(12) . . ?
N1 Cu1 Cl1 153.33(8) . . ?
C1 N1 Cu1 105.0(2) . . ?
C9 N1 C1 108.9(3) . . ?
C9 N1 C16 109.1(3) . . ?
C9 N1 Cu1 115.0(2) . . ?
C16 N1 C1 106.5(3) . . ?
C16 N1 Cu1 111.9(2) . . ?
C3 O1 C7 113.3(3) . . ?
C4 O2 C8 116.4(3) . . ?
N4 N3 C10 119.6(3) . . ?
C11 N3 N4 110.8(4) . . ?
C11 N3 C10 129.5(3) . . ?
O4 Cl2A O5 109.0(6) . . ?
O6A Cl2A O4 99.0(7) . . ?
O6A Cl2A O5 102.5(7) . . ?
O7A Cl2A O4 114.9(7) . . ?
O7A Cl2A O5 117.8(7) . . ?
O7A Cl2A O6A 111.3(9) . . ?
O4 Cl2B O5 117.3(7) . . ?
O4 Cl2B O6B 114.8(8) . . ?
O4 Cl2B O7B 107.0(8) . . ?
O5 Cl2B O6B 105.4(8) . . ?
O5 Cl2B O7B 100.3(8) . . ?
O7B Cl2B O6B 111.1(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
C1 C2 C3 C4 178.6(3) . . . . ?
C1 C2 C3 O1 -2.3(5) . . . . ?
C1 C2 N2 C6 -178.0(3) . . . . ?
C1 C2 N2 Cu1 -3.5(4) . . . . ?
C2 C1 N1 C9 161.9(3) . . . . ?
C2 C1 N1 C16 -80.5(4) . . . . ?
C2 C1 N1 Cu1 38.3(3) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C2 C3 C4 O2 177.7(3) . . . . ?
C2 C3 O1 C7 100.8(4) . . . . ?
C3 C2 N2 C6 0.2(5) . . . . ?
C3 C2 N2 Cu1 174.8(3) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C3 C4 O2 C8 -178.9(3) . . . . ?
C4 C3 O1 C7 -80.2(4) . . . . ?
C4 C5 C6 N2 0.6(6) . . . . ?
C5 C4 O2 C8 -0.7(5) . . . . ?
C5 C6 N2 C2 -0.8(5) . . . . ?
C5 C6 N2 Cu1 -174.7(3) . . . . ?
N5 N6 C20 C19 -0.1(4) . . . . ?
N5 N6 C20 C22 179.5(3) . . . . ?
N5 C18 C19 C20 -0.7(4) . . . . ?
N6 N5 C17 C16 69.5(4) . . . . ?
N6 N5 C18 C19 0.7(4) . . . . ?
N6 N5 C18 C21 -176.6(3) . . . . ?
C9 C10 N3 N4 58.6(4) . . . . ?
C9 C10 N3 C11 -118.7(4) . . . . ?
C10 C9 N1 C1 -85.8(4) . . . . ?
C10 C9 N1 C16 158.4(3) . . . . ?
C10 C9 N1 Cu1 31.7(4) . . . . ?
C11 C12 C13 N4 -0.4(4) . . . . ?
C11 C12 C13 C15 179.5(4) . . . . ?
C12 C11 N3 N4 1.1(4) . . . . ?
C12 C11 N3 C10 178.6(4) . . . . ?
C13 N4 N3 C10 -179.1(3) . . . . ?
C13 N4 N3 C11 -1.3(4) . . . . ?
C14 C11 C12 C13 176.8(4) . . . . ?
C14 C11 N3 N4 -176.4(3) . . . . ?
C14 C11 N3 C10 1.1(6) . . . . ?
C17 N5 N6 C20 174.8(3) . . . . ?
C17 N5 N6 Cu1 -24.1(4) . . . . ?
C17 N5 C18 C19 -174.0(3) . . . . ?
C17 N5 C18 C21 8.8(5) . . . . ?
C17 C16 N1 C1 163.9(3) . . . . ?
C17 C16 N1 C9 -78.8(4) . . . . ?
C17 C16 N1 Cu1 49.6(3) . . . . ?
C18 N5 N6 C20 -0.4(4) . . . . ?
C18 N5 N6 Cu1 160.8(2) . . . . ?
C18 N5 C17 C16 -116.3(4) . . . . ?
C18 C19 C20 N6 0.5(4) . . . . ?
C18 C19 C20 C22 -179.1(4) . . . . ?
C21 C18 C19 C20 176.3(4) . . . . ?
N2 C2 C3 C4 0.5(5) . . . . ?
N2 C2 C3 O1 179.5(3) . . . . ?
Cu1 N4 C13 C12 175.3(3) . . . . ?
Cu1 N4 C13 C15 -4.5(6) . . . . ?
Cu1 N4 N3 C10 5.7(4) . . . . ?
Cu1 N4 N3 C11 -176.5(2) . . . . ?
Cu1 N6 C20 C19 -156.4(3) . . . . ?
Cu1 N6 C20 C22 23.2(6) . . . . ?
N1 C1 C2 C3 156.6(3) . . . . ?
N1 C1 C2 N2 -25.1(4) . . . . ?
N1 C9 C10 N3 -78.7(4) . . . . ?
N1 C16 C17 N5 -86.1(4) . . . . ?
O1 C3 C4 C5 -179.6(3) . . . . ?
O1 C3 C4 O2 -1.3(5) . . . . ?
O2 C4 C5 C6 -178.1(3) . . . . ?
N3 N4 C13 C12 1.0(4) . . . . ?
N3 N4 C13 C15 -178.8(3) . . . . ?
N3 C11 C12 C13 -0.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.716 562.9 190.3 ?
2 0.500 0.500 -0.086 562.9 190.3 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_rf1149
_database_code_depnum_ccdc_archive 'CCDC 2076675'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            '[Cu(L5)Cl](PF6)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H33 Cl Cu N7, F6 P'
_chemical_formula_sum            'C25 H33 Cl Cu F6 N7 P'
_chemical_formula_weight         675.54

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      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                   10.5750(6)
_cell_length_b                   12.4521(7)
_cell_length_c                   13.0589(8)
_cell_angle_alpha                69.599(3)
_cell_angle_beta                 68.263(3)
_cell_angle_gamma                71.979(3)
_cell_volume                     1464.70(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8957
_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    1.532
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.959
_shelx_estimated_absorpt_T_min   0.810
_shelx_estimated_absorpt_T_max   0.870
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7648
_exptl_absorpt_correction_T_max  0.9231
_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-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51180
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.741
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6401
_reflns_number_gt                5360
_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)+(0.0365P)²+1.5248P] 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         6401
_refine_ls_number_parameters     375
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0875
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_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 0.67086(3) 0.15877(2) 0.39910(2) 0.01651(8) Uani 1 1 d . . . . .
C1 C 0.6017(3) 0.2930(2) 0.17849(19) 0.0247(5) Uani 1 1 d . . . . .
H1A H 0.538695 0.320459 0.130094 0.030 Uiso 1 1 calc R U . . .
H1AB H 0.691871 0.251503 0.136754 0.030 Uiso 1 1 calc R U . . .
N1 N 0.54074(19) 0.20940(16) 0.28772(16) 0.0194(4) Uani 1 1 d . . . . .
F1 F 0.18235(19) 0.50900(14) 0.26359(15) 0.0506(4) Uani 1 1 d . . . . .
P1 P 0.23190(7) 0.62085(6) 0.16612(6) 0.02689(15) Uani 1 1 d . . . . .
Cl1 Cl 0.73639(6) 0.02924(5) 0.55305(4) 0.02095(12) Uani 1 1 d . . . . .
F4 F 0.2789(2) 0.73412(16) 0.06963(15) 0.0559(5) Uani 1 1 d . . . . .
C4 C 0.9543(3) 0.4031(2) 0.2174(2) 0.0272(5) Uani 1 1 d . . . . .
H4 H 1.034630 0.432797 0.199984 0.033 Uiso 1 1 calc R U . . .
N4 N 0.38974(19) 0.27451(16) 0.51547(16) 0.0232(4) Uani 1 1 d . . . . .
F3 F 0.3128(2) 0.54133(18) 0.07916(17) 0.0642(6) Uani 1 1 d . . . . .
C3 C 0.8492(3) 0.4523(2) 0.1668(2) 0.0272(5) Uani 1 1 d . . . . .
N3 N 0.79922(19) 0.28632(16) 0.29930(16) 0.0218(4) Uani 1 1 d . . . . .
F2 F 0.36742(17) 0.59227(18) 0.20457(18) 0.0580(5) Uani 1 1 d . . . . .
C2 C 0.6243(3) 0.3984(2) 0.1978(2) 0.0259(5) Uani 1 1 d . . . . .
H2A H 0.617256 0.465962 0.130473 0.031 Uiso 1 1 calc R U . . .
H2AB H 0.549042 0.418655 0.264955 0.031 Uiso 1 1 calc R U . . .
N2 N 0.7581(2) 0.37984(16) 0.21638(16) 0.0221(4) Uani 1 1 d . . . . .
F5 F 0.09570(19) 0.64880(15) 0.12886(16) 0.0512(5) Uani 1 1 d . . . . .
C5 C 0.9197(2) 0.30127(19) 0.2990(2) 0.0223(5) Uani 1 1 d . . . . .
N5 N 0.52930(19) 0.25964(16) 0.49763(16) 0.0206(4) Uani 1 1 d . . . . .
F6 F 0.15133(16) 0.69981(14) 0.25378(13) 0.0389(4) Uani 1 1 d . . . . .
C6 C 0.8257(3) 0.5650(2) 0.0780(2) 0.0399(7) Uani 1 1 d . . . . .
H6A H 0.905553 0.602249 0.051220 0.060 Uiso 1 1 calc R U . . .
H6AB H 0.741195 0.617340 0.111040 0.060 Uiso 1 1 calc R U . . .
H6AC H 0.815143 0.549222 0.013423 0.060 Uiso 1 1 calc R U . . .
N6 N 0.69016(18) 0.03252(16) 0.24715(15) 0.0186(4) Uani 1 1 d . . . . .
N7 N 0.77112(18) 0.04676(16) 0.30016(15) 0.0184(4) Uani 1 1 d . . . . .
C7 C 0.9966(3) 0.2201(2) 0.3813(2) 0.0317(6) Uani 1 1 d . . . . .
H7A H 1.089015 0.184222 0.339179 0.048 Uiso 1 1 calc R U . . .
H7AB H 0.944920 0.158707 0.432418 0.048 Uiso 1 1 calc R U . . .
H7AC H 1.006376 0.263846 0.426499 0.048 Uiso 1 1 calc R U . . .
C9 C 0.3411(2) 0.2151(2) 0.4637(2) 0.0260(5) Uani 1 1 d . . . . .
H9A H 0.238159 0.229696 0.490533 0.031 Uiso 1 1 calc R U . . .
H9AB H 0.376995 0.129617 0.487483 0.031 Uiso 1 1 calc R U . . .
C8 C 0.3896(2) 0.2581(2) 0.3356(2) 0.0262(5) Uani 1 1 d . . . . .
H8A H 0.334485 0.235186 0.302706 0.031 Uiso 1 1 calc R U . . .
H8AB H 0.373281 0.344704 0.313119 0.031 Uiso 1 1 calc R U . . .
C11 C 0.4089(3) 0.3828(2) 0.6067(2) 0.0294(5) Uani 1 1 d . . . . .
H11 H 0.387892 0.434956 0.652036 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3146(3) 0.3500(2) 0.5801(2) 0.0277(5) Uani 1 1 d . . . . .
C12 C 0.5409(3) 0.32532(19) 0.55508(19) 0.0236(5) Uani 1 1 d . . . . .
C14 C 0.6777(3) 0.3288(2) 0.5606(2) 0.0317(6) Uani 1 1 d . . . . .
H14A H 0.728812 0.373326 0.486410 0.048 Uiso 1 1 calc R U . . .
H14B H 0.731745 0.248814 0.579182 0.048 Uiso 1 1 calc R U . . .
H14C H 0.662558 0.366702 0.619733 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5477(2) 0.0982(2) 0.2671(2) 0.0218(5) Uani 1 1 d . . . . .
H15A H 0.486150 0.052055 0.334252 0.026 Uiso 1 1 calc R U . . .
H15B H 0.515937 0.114331 0.199796 0.026 Uiso 1 1 calc R U . . .
C16 C 0.7610(2) -0.04355(19) 0.18189(19) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.8941(2) -0.0780(2) 0.1917(2) 0.0240(5) Uani 1 1 d . . . . .
H17 H 0.969529 -0.130225 0.155010 0.029 Uiso 1 1 calc R U . . .
C18 C 0.8966(2) -0.02121(19) 0.26599(19) 0.0214(5) Uani 1 1 d . . . . .
C19 C 0.6945(2) -0.08180(19) 0.12236(19) 0.0222(5) Uani 1 1 d . . . . .
C20 C 0.5648(3) -0.1126(2) 0.1782(2) 0.0257(5) Uani 1 1 d . . . . .
H20 H 0.516226 -0.105066 0.253599 0.031 Uiso 1 1 calc R U . . .
C21 C 0.5063(3) -0.1544(2) 0.1237(2) 0.0306(6) Uani 1 1 d . . . . .
H21 H 0.418061 -0.175229 0.161779 0.037 Uiso 1 1 calc R U . . .
C22 C 0.5769(3) -0.1653(2) 0.0146(2) 0.0359(6) Uani 1 1 d . . . . .
H22 H 0.537244 -0.194069 -0.022422 0.043 Uiso 1 1 calc R U . . .
C23 C 0.7049(3) -0.1348(2) -0.0416(2) 0.0385(7) Uani 1 1 d . . . . .
H23 H 0.752498 -0.142083 -0.117224 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7648(3) -0.0932(2) 0.0122(2) 0.0312(6) Uani 1 1 d . . . . .
H24 H 0.853224 -0.072699 -0.026429 0.037 Uiso 1 1 calc R U . . .
C25 C 1.0162(2) -0.0291(2) 0.3051(2) 0.0297(5) Uani 1 1 d . . . . .
H25A H 1.088937 -0.097242 0.288340 0.045 Uiso 1 1 calc R U . . .
H25B H 0.984229 -0.037495 0.387659 0.045 Uiso 1 1 calc R U . . .
H25C H 1.053747 0.042185 0.265025 0.045 Uiso 1 1 calc R U . . .
C13 C 0.1594(3) 0.3855(3) 0.6088(3) 0.0431(7) Uani 1 1 d . . . . .
H13A H 0.132774 0.425553 0.538284 0.065 Uiso 1 1 calc R U . . .
H13B H 0.124879 0.438430 0.658349 0.065 Uiso 1 1 calc R U . . .
H13C H 0.118786 0.315666 0.648533 0.065 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 N5 2.0027(18) . ?
Cu1 N7 2.0164(18) . ?
Cu1 N3 2.1551(19) . ?
Cu1 N1 2.1710(18) . ?
Cu1 Cl1 2.2810(6) . ?
C1 N1 1.494(3) . ?
C1 C2 1.520(3) . ?
C1 H1A 0.9900 . ?
C1 H1AB 0.9900 . ?
N1 C15 1.476(3) . ?
N1 C8 1.496(3) . ?
F1 P1 1.5988(18) . ?
P1 F5 1.5886(16) . ?
P1 F2 1.5892(16) . ?
P1 F3 1.5944(17) . ?
P1 F6 1.5959(15) . ?
P1 F4 1.5984(18) . ?
C4 C3 1.374(4) . ?
C4 C5 1.391(3) . ?
C4 H4 0.9500 . ?
N4 C10 1.350(3) . ?
N4 N5 1.369(3) . ?
N4 C9 1.453(3) . ?
C3 N2 1.352(3) . ?
C3 C6 1.497(3) . ?
N3 C5 1.343(3) . ?
N3 N2 1.369(3) . ?
C2 N2 1.459(3) . ?
C2 H2A 0.9900 . ?
C2 H2AB 0.9900 . ?
C5 C7 1.489(3) . ?
N5 C12 1.343(3) . ?
C6 H6A 0.9800 . ?
C6 H6AB 0.9800 . ?
C6 H6AC 0.9800 . ?
N6 C16 1.355(3) . ?
N6 N7 1.365(2) . ?
N6 C15 1.450(3) . ?
N7 C18 1.344(3) . ?
C7 H7A 0.9800 . ?
C7 H7AB 0.9800 . ?
C7 H7AC 0.9800 . ?
C9 C8 1.503(3) . ?
C9 H9A 0.9900 . ?
C9 H9AB 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8AB 0.9900 . ?
C11 C10 1.375(4) . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C10 C13 1.497(4) . ?
C12 C14 1.489(3) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.379(3) . ?
C16 C19 1.482(3) . ?
C17 C18 1.396(3) . ?
C17 H17 0.9500 . ?
C18 C25 1.495(3) . ?
C19 C24 1.388(3) . ?
C19 C20 1.396(3) . ?
C20 C21 1.393(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.379(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(4) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N7 165.72(7) . . ?
N5 Cu1 N3 95.47(7) . . ?
N7 Cu1 N3 95.28(7) . . ?
N5 Cu1 N1 90.66(7) . . ?
N7 Cu1 N1 78.77(7) . . ?
N3 Cu1 N1 96.64(7) . . ?
N5 Cu1 Cl1 91.10(5) . . ?
N7 Cu1 Cl1 92.92(5) . . ?
N3 Cu1 Cl1 114.73(5) . . ?
N1 Cu1 Cl1 148.25(5) . . ?
N1 C1 C2 112.58(18) . . ?
N1 C1 H1A 109.1 . . ?
C2 C1 H1A 109.1 . . ?
N1 C1 H1AB 109.1 . . ?
C2 C1 H1AB 109.1 . . ?
H1A C1 H1AB 107.8 . . ?
C15 N1 C1 110.57(17) . . ?
C15 N1 C8 106.05(17) . . ?
C1 N1 C8 110.02(17) . . ?
C15 N1 Cu1 103.74(13) . . ?
C1 N1 Cu1 109.17(13) . . ?
C8 N1 Cu1 117.00(14) . . ?
F5 P1 F2 179.46(12) . . ?
F5 P1 F3 90.19(11) . . ?
F2 P1 F3 90.04(10) . . ?
F5 P1 F6 90.05(9) . . ?
F2 P1 F6 89.71(9) . . ?
F3 P1 F6 179.64(12) . . ?
F5 P1 F4 89.91(10) . . ?
F2 P1 F4 90.57(11) . . ?
F3 P1 F4 91.16(11) . . ?
F6 P1 F4 89.11(9) . . ?
F5 P1 F1 89.52(10) . . ?
F2 P1 F1 89.99(11) . . ?
F3 P1 F1 89.70(11) . . ?
F6 P1 F1 90.03(9) . . ?
F4 P1 F1 178.97(11) . . ?
C3 C4 C5 106.3(2) . . ?
C3 C4 H4 126.8 . . ?
C5 C4 H4 126.8 . . ?
C10 N4 N5 111.24(19) . . ?
C10 N4 C9 128.7(2) . . ?
N5 N4 C9 120.01(18) . . ?
N2 C3 C4 106.7(2) . . ?
N2 C3 C6 122.7(2) . . ?
C4 C3 C6 130.6(2) . . ?
C5 N3 N2 105.20(18) . . ?
C5 N3 Cu1 134.59(15) . . ?
N2 N3 Cu1 120.18(14) . . ?
N2 C2 C1 113.90(19) . . ?
N2 C2 H2A 108.8 . . ?
C1 C2 H2A 108.8 . . ?
N2 C2 H2AB 108.8 . . ?
C1 C2 H2AB 108.8 . . ?
H2A C2 H2AB 107.7 . . ?
C3 N2 N3 111.33(19) . . ?
C3 N2 C2 127.4(2) . . ?
N3 N2 C2 120.96(18) . . ?
N3 C5 C4 110.4(2) . . ?
N3 C5 C7 122.3(2) . . ?
C4 C5 C7 127.2(2) . . ?
C12 N5 N4 105.97(18) . . ?
C12 N5 Cu1 132.44(16) . . ?
N4 N5 Cu1 121.57(14) . . ?
C3 C6 H6A 109.5 . . ?
C3 C6 H6AB 109.5 . . ?
H6A C6 H6AB 109.5 . . ?
C3 C6 H6AC 109.5 . . ?
H6A C6 H6AC 109.5 . . ?
H6AB C6 H6AC 109.5 . . ?
C16 N6 N7 111.75(17) . . ?
C16 N6 C15 130.52(18) . . ?
N7 N6 C15 117.73(17) . . ?
C18 N7 N6 105.60(17) . . ?
C18 N7 Cu1 140.85(15) . . ?
N6 N7 Cu1 113.55(13) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7AB 109.5 . . ?
H7A C7 H7AB 109.5 . . ?
C5 C7 H7AC 109.5 . . ?
H7A C7 H7AC 109.5 . . ?
H7AB C7 H7AC 109.5 . . ?
N4 C9 C8 110.45(19) . . ?
N4 C9 H9A 109.6 . . ?
C8 C9 H9A 109.6 . . ?
N4 C9 H9AB 109.6 . . ?
C8 C9 H9AB 109.6 . . ?
H9A C9 H9AB 108.1 . . ?
N1 C8 C9 111.88(19) . . ?
N1 C8 H8A 109.2 . . ?
C9 C8 H8A 109.2 . . ?
N1 C8 H8AB 109.2 . . ?
C9 C8 H8AB 109.2 . . ?
H8A C8 H8AB 107.9 . . ?
C10 C11 C12 107.3(2) . . ?
C10 C11 H11 126.4 . . ?
C12 C11 H11 126.4 . . ?
N4 C10 C11 106.2(2) . . ?
N4 C10 C13 122.3(2) . . ?
C11 C10 C13 131.5(2) . . ?
N5 C12 C11 109.3(2) . . ?
N5 C12 C14 122.4(2) . . ?
C11 C12 C14 128.3(2) . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N6 C15 N1 108.96(17) . . ?
N6 C15 H15A 109.9 . . ?
N1 C15 H15A 109.9 . . ?
N6 C15 H15B 109.9 . . ?
N1 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N6 C16 C17 106.03(19) . . ?
N6 C16 C19 122.8(2) . . ?
C17 C16 C19 131.1(2) . . ?
C16 C17 C18 106.8(2) . . ?
C16 C17 H17 126.6 . . ?
C18 C17 H17 126.6 . . ?
N7 C18 C17 109.81(19) . . ?
N7 C18 C25 122.1(2) . . ?
C17 C18 C25 128.1(2) . . ?
C24 C19 C20 119.5(2) . . ?
C24 C19 C16 119.8(2) . . ?
C20 C19 C16 120.6(2) . . ?
C21 C20 C19 120.3(2) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C22 C21 C20 119.7(2) . . ?
C22 C21 H21 120.1 . . ?
C20 C21 H21 120.1 . . ?
C21 C22 C23 120.6(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 H22 119.7 . . ?
C22 C23 C24 120.2(2) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 119.7(2) . . ?
C19 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_refine_diff_density_max         0.560
_refine_diff_density_min         -0.370
_refine_diff_density_rms         0.070



####################################################################### 
# 
# 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_rf1067_0m
_database_code_depnum_ccdc_archive 'CCDC 2076674'
loop_
_audit_author_name
_audit_author_address
'Franz Mautner'
;Technische Universitaet Graz
Austria
;
_audit_update_record             
;
2021-04-11 deposited with the CCDC.	2021-07-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_EXPT005_rf1067_0m           
;
PROBLEM: _exptl_crystal_description is missing
RESPONSE: prism
;
_vrf_PLAT699_rf1067_0m           
;
PROBLEM: Missing _exptl_crystal_description Value .......     Please Do !
RESPONSE: prism
;
# Added during the CSD deposition process: Sunday 11 April 2021 08:01 PM
# end Validation Reply Form

_audit_creation_date             2020-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            '[Cu(L4)Cl]ClO4'
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H31 Cl Cu N7, Cl O4'
_chemical_formula_sum            'C20 H31 Cl2 Cu N7 O4'
_chemical_formula_weight         567.96
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   21.6076(7)
_cell_length_b                   12.1524(4)
_cell_length_c                   19.2083(6)
_cell_angle_alpha                90
_cell_angle_beta                 102.879(2)
_cell_angle_gamma                90
_cell_volume                     4916.9(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9790
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.32
_shelx_estimated_absorpt_T_max   0.884
_shelx_estimated_absorpt_T_min   0.881
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6536
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1441 before and 0.0706 after correction. The Ratio of minimum to maximum transmission is 0.8761. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             2360
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            153829
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.050
_diffrn_reflns_theta_min         2.111
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6139
_reflns_number_total             7171
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXD (Sheldrick, 2008)'
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         7171
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0308
_refine_ls_restrained_S_all      1.057
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+7.3202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N7) \\sim Ueq, Uanis(N6) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C17)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C20) \\sim Ueq:
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(H15C)=Sof(H15D)=Sof(N8)=Sof(N9)=Sof(C1A)=Sof(C1B)=Sof(H1BA)=Sof(C1C)=
 Sof(C1D)=Sof(H1DA)=Sof(H1DB)=Sof(H1DC)=Sof(C1E)=Sof(H1EA)=Sof(H1EB)=Sof(H1EC)=
 1-FVAR(1)
 Sof(H15A)=Sof(H15B)=Sof(N6)=Sof(N7)=Sof(C16)=Sof(C17)=Sof(H17)=Sof(C18)=
 Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B),
 C15(H15C,H15D)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C10(H10), C17(H17), C1B(H1BA)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C1D(H1DA,H1DB,H1DC), C1E(H1EA,H1EB,
 H1EC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.78259(2) -0.66894(2) 0.65181(2) 0.01824(5) Uani 1 1 d . . . . .
Cl1 Cl 0.74437(2) -0.84229(3) 0.65686(2) 0.02790(9) Uani 1 1 d . . . . .
N1 N 0.77097(6) -0.51919(11) 0.58349(6) 0.0187(2) Uani 1 1 d . . . . .
N2 N 0.84273(6) -0.62808(12) 0.53807(7) 0.0227(3) Uani 1 1 d . . . . .
N3 N 0.83890(6) -0.71100(12) 0.58508(7) 0.0229(3) Uani 1 1 d . . . . .
N4 N 0.65761(6) -0.58614(11) 0.64947(7) 0.0197(3) Uani 1 1 d . . . . .
N5 N 0.71367(6) -0.61201(11) 0.69537(6) 0.0187(2) Uani 1 1 d . . . . .
C1 C 0.78731(7) -0.55860(14) 0.51718(8) 0.0228(3) Uani 1 1 d . U . . .
H1A H 0.751532 -0.600888 0.488174 0.027 Uiso 1 1 calc R . . . .
H1B H 0.796628 -0.495597 0.488480 0.027 Uiso 1 1 calc R . . . .
C2 C 0.89518(7) -0.63697(14) 0.51075(8) 0.0233(3) Uani 1 1 d . . . . .
C3 C 0.92673(7) -0.73006(14) 0.54172(8) 0.0235(3) Uani 1 1 d . . . . .
H3 H 0.965470 -0.758643 0.533723 0.028 Uiso 1 1 calc R . . . .
C4 C 0.89046(7) -0.77402(14) 0.58719(8) 0.0219(3) Uani 1 1 d . . . . .
C5 C 0.91013(8) -0.55788(15) 0.45807(10) 0.0302(4) Uani 1 1 d . . . . .
H5A H 0.878107 -0.563863 0.413218 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.952118 -0.574594 0.449332 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.910043 -0.482897 0.476822 0.045 Uiso 1 1 calc GR . . . .
C6 C 0.90188(8) -0.87711(15) 0.63018(9) 0.0286(4) Uani 1 1 d . . . . .
H6A H 0.865021 -0.892647 0.650475 0.043 Uiso 1 1 calc GR . . . .
H6B H 0.939661 -0.868083 0.668884 0.043 Uiso 1 1 calc GR . . . .
H6C H 0.908485 -0.938378 0.599466 0.043 Uiso 1 1 calc GR . . . .
C7 C 0.70409(7) -0.47831(13) 0.56636(8) 0.0203(3) Uani 1 1 d . . . . .
H7A H 0.693624 -0.450458 0.516680 0.024 Uiso 1 1 calc R . . . .
H7B H 0.700231 -0.416193 0.598465 0.024 Uiso 1 1 calc R . . . .
C8 C 0.65695(7) -0.56726(13) 0.57444(7) 0.0200(3) Uani 1 1 d . . . . .
H8A H 0.613791 -0.544877 0.548923 0.024 Uiso 1 1 calc R . . . .
H8B H 0.667825 -0.636399 0.552655 0.024 Uiso 1 1 calc R . . . .
C9 C 0.61042(8) -0.57404(15) 0.68484(9) 0.0268(3) Uani 1 1 d . . . . .
C10 C 0.63718(8) -0.59328(16) 0.75606(9) 0.0305(4) Uani 1 1 d . . . . .
H10 H 0.616080 -0.590908 0.794452 0.037 Uiso 1 1 calc R . . . .
C11 C 0.70143(7) -0.61696(14) 0.76076(8) 0.0225(3) Uani 1 1 d . . . . .
C12 C 0.54354(8) -0.54801(19) 0.64740(10) 0.0366(4) Uani 1 1 d . . . . .
H12A H 0.527065 -0.606946 0.613504 0.055 Uiso 1 1 calc GR . . . .
H12B H 0.542659 -0.478232 0.621621 0.055 Uiso 1 1 calc GR . . . .
H12C H 0.517113 -0.541802 0.682588 0.055 Uiso 1 1 calc GR . . . .
C13 C 0.75113(8) -0.64539(15) 0.82568(8) 0.0269(3) Uani 1 1 d . . . . .
H13A H 0.731006 -0.658922 0.865828 0.040 Uiso 1 1 calc GR . . . .
H13B H 0.781192 -0.584212 0.837442 0.040 Uiso 1 1 calc GR . . . .
H13C H 0.773796 -0.711700 0.816353 0.040 Uiso 1 1 calc GR . . . .
C14 C 0.81518(7) -0.42809(14) 0.61321(8) 0.0230(3) Uani 1 1 d . . . . .
H14A H 0.799603 -0.358810 0.588249 0.028 Uiso 1 1 calc R . . . .
H14B H 0.857559 -0.443893 0.603915 0.028 Uiso 1 1 calc R . . . .
C15 C 0.82158(8) -0.41240(15) 0.69297(8) 0.0263(3) Uani 1 1 d . . . . .
H15A H 0.779476 -0.419299 0.704902 0.032 Uiso 0.48(2) 1 calc R . P A 1
H15B H 0.838543 -0.338142 0.707380 0.032 Uiso 0.48(2) 1 calc R . P A 1
H15C H 0.832035 -0.334252 0.704561 0.032 Uiso 0.52(2) 1 calc R . P A 2
H15D H 0.779742 -0.427081 0.704053 0.032 Uiso 0.52(2) 1 calc R . P A 2
Cl3 Cl 0.90209(2) -0.77112(3) 1.02414(2) 0.01817(7) Uani 1 1 d . . . . .
O1 O 0.87847(7) -0.82483(12) 1.07972(7) 0.0360(3) Uani 1 1 d . . . . .
O2 O 0.94737(6) -0.68808(11) 1.05429(8) 0.0361(3) Uani 1 1 d . . . . .
O3 O 0.93219(6) -0.85220(11) 0.98761(7) 0.0320(3) Uani 1 1 d . . . . .
O4 O 0.84986(6) -0.72151(10) 0.97440(6) 0.0288(3) Uani 1 1 d . . . . .
N6 N 0.8677(6) -0.5022(10) 0.7337(7) 0.0156(17) Uani 0.48(2) 1 d . U P A 1
N7 N 0.8527(7) -0.6120(11) 0.7343(8) 0.0165(15) Uani 0.48(2) 1 d . U P A 1
C16 C 0.9248(5) -0.4820(9) 0.7827(5) 0.0243(15) Uani 0.48(2) 1 d . U P A 1
C17 C 0.9467(4) -0.5809(9) 0.8113(5) 0.0245(15) Uani 0.48(2) 1 d . U P A 1
H17 H 0.985284 -0.593384 0.845431 0.029 Uiso 0.48(2) 1 calc R . P A 1
C18 C 0.9025(6) -0.6601(9) 0.7815(6) 0.0162(16) Uani 0.48(2) 1 d . . P A 1
C19 C 0.9500(5) -0.3673(9) 0.7943(4) 0.0355(18) Uani 0.48(2) 1 d . U P A 1
H19A H 0.952347 -0.334700 0.748310 0.053 Uiso 0.48(2) 1 calc GR . P A 1
H19B H 0.992417 -0.368901 0.825754 0.053 Uiso 0.48(2) 1 calc GR . P A 1
H19C H 0.921580 -0.323201 0.816425 0.053 Uiso 0.48(2) 1 calc GR . P A 1
C20 C 0.9006(4) -0.7775(8) 0.8006(4) 0.0224(13) Uani 0.48(2) 1 d . U P A 1
H20A H 0.895531 -0.783941 0.849923 0.034 Uiso 0.48(2) 1 calc GR . P A 1
H20B H 0.940250 -0.813201 0.796376 0.034 Uiso 0.48(2) 1 calc GR . P A 1
H20C H 0.864730 -0.813269 0.768334 0.034 Uiso 0.48(2) 1 calc GR . P A 1
N8 N 0.8655(7) -0.4757(10) 0.7365(7) 0.0205(16) Uani 0.52(2) 1 d . . P A 2
N9 N 0.8593(6) -0.5873(10) 0.7305(7) 0.0155(15) Uani 0.52(2) 1 d . . P A 2
C1A C 0.9174(4) -0.4464(9) 0.7846(5) 0.0236(15) Uani 0.52(2) 1 d . . P A 2
C1B C 0.9445(4) -0.5425(10) 0.8140(4) 0.0242(15) Uani 0.52(2) 1 d . . P A 2
H1BA H 0.982100 -0.549628 0.850475 0.029 Uiso 0.52(2) 1 calc R . P A 2
C1C C 0.9062(6) -0.6277(9) 0.7800(6) 0.0206(16) Uani 0.52(2) 1 d . . P A 2
C1D C 0.9329(4) -0.3281(8) 0.8033(3) 0.0347(15) Uani 0.52(2) 1 d . . P A 2
H1DA H 0.936644 -0.287721 0.760244 0.052 Uiso 0.52(2) 1 calc GR . P A 2
H1DB H 0.973179 -0.323764 0.838803 0.052 Uiso 0.52(2) 1 calc GR . P A 2
H1DC H 0.899021 -0.295492 0.823025 0.052 Uiso 0.52(2) 1 calc GR . P A 2
C1E C 0.9134(5) -0.7481(9) 0.7940(4) 0.0305(16) Uani 0.52(2) 1 d . . P A 2
H1EA H 0.877008 -0.787048 0.764902 0.046 Uiso 0.52(2) 1 calc GR . P A 2
H1EB H 0.915402 -0.762350 0.844704 0.046 Uiso 0.52(2) 1 calc GR . P A 2
H1EC H 0.952584 -0.773990 0.781746 0.046 Uiso 0.52(2) 1 calc GR . 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 Cl1 2.2727(5) . ?
Cu1 N1 2.2248(13) . ?
Cu1 N3 2.0199(13) . ?
Cu1 N5 1.9880(12) . ?
Cu1 N7 2.053(15) . ?
Cu1 N9 2.213(12) . ?
N1 C1 1.4755(18) . ?
N1 C7 1.4938(18) . ?
N1 C14 1.490(2) . ?
N2 N3 1.3677(19) . ?
N2 C1 1.4470(18) . ?
N2 C2 1.3553(19) . ?
N3 C4 1.3450(18) . ?
N4 N5 1.3664(16) . ?
N4 C8 1.4563(18) . ?
N4 C9 1.3535(19) . ?
N5 C11 1.3414(19) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.385(2) . ?
C2 C5 1.483(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.403(2) . ?
C4 C6 1.490(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.381(2) . ?
C9 C12 1.497(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.401(2) . ?
C11 C13 1.493(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 H15C 0.9900 . ?
C15 H15D 0.9900 . ?
C15 N6 1.564(12) . ?
C15 N8 1.356(13) . ?
Cl3 O1 1.4384(12) . ?
Cl3 O2 1.4348(12) . ?
Cl3 O3 1.4455(12) . ?
Cl3 O4 1.4384(12) . ?
N6 N7 1.375(14) . ?
N6 C16 1.397(15) . ?
N7 C18 1.374(19) . ?
C16 C17 1.362(8) . ?
C16 C19 1.495(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(11) . ?
C18 C20 1.476(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
N8 N9 1.365(13) . ?
N8 C1A 1.333(16) . ?
N9 C1C 1.320(19) . ?
C1A C1B 1.370(7) . ?
C1A C1D 1.502(8) . ?
C1B H1BA 0.9500 . ?
C1B C1C 1.394(10) . ?
C1C C1E 1.489(9) . ?
C1D H1DA 0.9800 . ?
C1D H1DB 0.9800 . ?
C1D H1DC 0.9800 . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Cu1 Cl1 142.10(4) . . ?
N3 Cu1 Cl1 93.93(4) . . ?
N3 Cu1 N1 80.64(5) . . ?
N3 Cu1 N7 97.5(4) . . ?
N3 Cu1 N9 94.7(4) . . ?
N5 Cu1 Cl1 89.50(4) . . ?
N5 Cu1 N1 88.10(5) . . ?
N5 Cu1 N3 165.67(5) . . ?
N5 Cu1 N7 92.9(5) . . ?
N5 Cu1 N9 94.2(4) . . ?
N7 Cu1 Cl1 119.5(3) . . ?
N7 Cu1 N1 98.4(3) . . ?
N9 Cu1 Cl1 127.6(3) . . ?
N9 Cu1 N1 90.3(3) . . ?
C1 N1 Cu1 103.09(9) . . ?
C1 N1 C7 108.88(11) . . ?
C1 N1 C14 108.39(12) . . ?
C7 N1 Cu1 112.24(9) . . ?
C14 N1 Cu1 113.78(9) . . ?
C14 N1 C7 110.08(12) . . ?
N3 N2 C1 116.42(12) . . ?
C2 N2 N3 112.07(13) . . ?
C2 N2 C1 130.61(14) . . ?
N2 N3 Cu1 111.48(9) . . ?
C4 N3 Cu1 137.47(11) . . ?
C4 N3 N2 105.54(13) . . ?
N5 N4 C8 119.12(11) . . ?
C9 N4 N5 111.08(12) . . ?
C9 N4 C8 129.60(12) . . ?
N4 N5 Cu1 116.61(9) . . ?
C11 N5 Cu1 134.50(10) . . ?
C11 N5 N4 106.45(12) . . ?
N1 C1 H1A 110.3 . . ?
N1 C1 H1B 110.3 . . ?
N2 C1 N1 107.01(12) . . ?
N2 C1 H1A 110.3 . . ?
N2 C1 H1B 110.3 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C3 105.83(14) . . ?
N2 C2 C5 122.74(15) . . ?
C3 C2 C5 131.43(14) . . ?
C2 C3 H3 126.6 . . ?
C2 C3 C4 106.79(13) . . ?
C4 C3 H3 126.6 . . ?
N3 C4 C3 109.77(14) . . ?
N3 C4 C6 121.95(14) . . ?
C3 C4 C6 128.21(14) . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C4 C6 H6A 109.5 . . ?
C4 C6 H6B 109.5 . . ?
C4 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N1 C7 H7A 109.1 . . ?
N1 C7 H7B 109.1 . . ?
N1 C7 C8 112.28(12) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
N4 C8 C7 110.79(12) . . ?
N4 C8 H8A 109.5 . . ?
N4 C8 H8B 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
N4 C9 C10 106.43(13) . . ?
N4 C9 C12 122.43(15) . . ?
C10 C9 C12 131.11(15) . . ?
C9 C10 H10 126.6 . . ?
C9 C10 C11 106.79(14) . . ?
C11 C10 H10 126.6 . . ?
N5 C11 C10 109.25(13) . . ?
N5 C11 C13 122.49(14) . . ?
C10 C11 C13 128.26(14) . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N1 C14 H14A 109.1 . . ?
N1 C14 H14B 109.1 . . ?
N1 C14 C15 112.70(13) . . ?
H14A C14 H14B 107.8 . . ?
C15 C14 H14A 109.1 . . ?
C15 C14 H14B 109.1 . . ?
C14 C15 H15A 109.9 . . ?
C14 C15 H15B 109.9 . . ?
C14 C15 H15C 108.2 . . ?
C14 C15 H15D 108.2 . . ?
C14 C15 N6 108.7(5) . . ?
H15A C15 H15B 108.3 . . ?
H15C C15 H15D 107.3 . . ?
N6 C15 H15A 109.9 . . ?
N6 C15 H15B 109.9 . . ?
N8 C15 C14 116.4(6) . . ?
N8 C15 H15C 108.2 . . ?
N8 C15 H15D 108.2 . . ?
O1 Cl3 O3 108.87(8) . . ?
O1 Cl3 O4 109.12(8) . . ?
O2 Cl3 O1 110.02(9) . . ?
O2 Cl3 O3 109.59(8) . . ?
O2 Cl3 O4 109.68(8) . . ?
O4 Cl3 O3 109.55(8) . . ?
N7 N6 C15 123.8(10) . . ?
N7 N6 C16 109.8(9) . . ?
C16 N6 C15 125.7(8) . . ?
N6 N7 Cu1 117.1(9) . . ?
C18 N7 Cu1 134.5(9) . . ?
C18 N7 N6 105.5(10) . . ?
N6 C16 C19 120.1(7) . . ?
C17 C16 N6 107.1(8) . . ?
C17 C16 C19 132.9(8) . . ?
C16 C17 H17 126.3 . . ?
C16 C17 C18 107.4(8) . . ?
C18 C17 H17 126.3 . . ?
N7 C18 C17 110.1(7) . . ?
N7 C18 C20 120.9(9) . . ?
C17 C18 C20 128.5(9) . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 N8 N9 118.0(10) . . ?
C1A N8 C15 129.9(9) . . ?
C1A N8 N9 112.1(9) . . ?
N8 N9 Cu1 123.2(8) . . ?
C1C N9 Cu1 131.5(7) . . ?
C1C N9 N8 105.2(9) . . ?
N8 C1A C1B 106.0(7) . . ?
N8 C1A C1D 122.0(7) . . ?
C1B C1A C1D 131.7(7) . . ?
C1A C1B H1BA 126.7 . . ?
C1A C1B C1C 106.5(7) . . ?
C1C C1B H1BA 126.7 . . ?
N9 C1C C1B 110.0(7) . . ?
N9 C1C C1E 121.9(9) . . ?
C1B C1C C1E 128.1(10) . . ?
C1A C1D H1DA 109.5 . . ?
C1A C1D H1DB 109.5 . . ?
C1A C1D H1DC 109.5 . . ?
H1DA C1D H1DB 109.5 . . ?
H1DA C1D H1DC 109.5 . . ?
H1DB C1D H1DC 109.5 . . ?
C1C C1E H1EA 109.5 . . ?
C1C C1E H1EB 109.5 . . ?
C1C C1E H1EC 109.5 . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N1 C1 N2 -42.68(14) . . . . ?
Cu1 N1 C7 C8 -21.53(14) . . . . ?
Cu1 N1 C14 C15 -42.67(15) . . . . ?
Cu1 N3 C4 C3 -149.60(14) . . . . ?
Cu1 N3 C4 C6 33.2(3) . . . . ?
Cu1 N5 C11 C10 -161.32(13) . . . . ?
Cu1 N5 C11 C13 17.9(3) . . . . ?
Cu1 N7 C18 C17 161.1(10) . . . . ?
Cu1 N7 C18 C20 -26(2) . . . . ?
Cu1 N9 C1C C1B 176.9(9) . . . . ?
Cu1 N9 C1C C1E -3(2) . . . . ?
N1 C7 C8 N4 76.59(15) . . . . ?
N1 C14 C15 N6 78.9(6) . . . . ?
N1 C14 C15 N8 86.1(7) . . . . ?
N2 N3 C4 C3 0.33(17) . . . . ?
N2 N3 C4 C6 -176.90(14) . . . . ?
N2 C2 C3 C4 0.26(18) . . . . ?
N3 N2 C1 N1 52.42(18) . . . . ?
N3 N2 C2 C3 -0.07(18) . . . . ?
N3 N2 C2 C5 179.47(15) . . . . ?
N4 N5 C11 C10 -0.39(19) . . . . ?
N4 N5 C11 C13 178.87(15) . . . . ?
N4 C9 C10 C11 0.0(2) . . . . ?
N5 N4 C8 C7 -55.58(17) . . . . ?
N5 N4 C9 C10 -0.2(2) . . . . ?
N5 N4 C9 C12 -178.62(17) . . . . ?
C1 N1 C7 C8 91.94(15) . . . . ?
C1 N1 C14 C15 -156.71(13) . . . . ?
C1 N2 N3 Cu1 -31.19(16) . . . . ?
C1 N2 N3 C4 170.16(13) . . . . ?
C1 N2 C2 C3 -168.63(16) . . . . ?
C1 N2 C2 C5 10.9(3) . . . . ?
C2 N2 N3 Cu1 158.50(11) . . . . ?
C2 N2 N3 C4 -0.16(18) . . . . ?
C2 N2 C1 N1 -139.43(17) . . . . ?
C2 C3 C4 N3 -0.38(18) . . . . ?
C2 C3 C4 C6 176.63(16) . . . . ?
C5 C2 C3 C4 -179.22(17) . . . . ?
C7 N1 C1 N2 -162.03(13) . . . . ?
C7 N1 C14 C15 84.30(15) . . . . ?
C8 N4 N5 Cu1 -19.44(18) . . . . ?
C8 N4 N5 C11 175.67(14) . . . . ?
C8 N4 C9 C10 -174.88(16) . . . . ?
C8 N4 C9 C12 6.7(3) . . . . ?
C9 N4 N5 Cu1 165.28(11) . . . . ?
C9 N4 N5 C11 0.39(18) . . . . ?
C9 N4 C8 C7 118.70(18) . . . . ?
C9 C10 C11 N5 0.3(2) . . . . ?
C9 C10 C11 C13 -178.95(18) . . . . ?
C12 C9 C10 C11 178.2(2) . . . . ?
C14 N1 C1 N2 78.23(15) . . . . ?
C14 N1 C7 C8 -149.37(12) . . . . ?
C14 C15 N6 N7 -70.7(13) . . . . ?
C14 C15 N6 C16 119.8(11) . . . . ?
C14 C15 N8 N9 -59.2(14) . . . . ?
C14 C15 N8 C1A 117.8(12) . . . . ?
C15 N6 N7 Cu1 22.7(17) . . . . ?
C15 N6 N7 C18 -173.8(11) . . . . ?
C15 N6 C16 C17 173.6(11) . . . . ?
C15 N6 C16 C19 -6.6(18) . . . . ?
C15 N8 N9 Cu1 1.3(17) . . . . ?
C15 N8 N9 C1C -177.8(12) . . . . ?
C15 N8 C1A C1B 179.5(12) . . . . ?
C15 N8 C1A C1D 6(2) . . . . ?
N6 N7 C18 C17 1.8(15) . . . . ?
N6 N7 C18 C20 174.9(11) . . . . ?
N6 C16 C17 C18 -1.6(12) . . . . ?
N7 N6 C16 C17 2.9(14) . . . . ?
N7 N6 C16 C19 -177.3(10) . . . . ?
C16 N6 N7 Cu1 -166.4(10) . . . . ?
C16 N6 N7 C18 -2.9(15) . . . . ?
C16 C17 C18 N7 -0.1(14) . . . . ?
C16 C17 C18 C20 -172.5(11) . . . . ?
C19 C16 C17 C18 178.6(10) . . . . ?
N8 N9 C1C C1B -4.0(14) . . . . ?
N8 N9 C1C C1E 175.8(11) . . . . ?
N8 C1A C1B C1C 0.7(11) . . . . ?
N9 N8 C1A C1B -3.3(14) . . . . ?
N9 N8 C1A C1D -177.0(9) . . . . ?
C1A N8 N9 Cu1 -176.2(9) . . . . ?
C1A N8 N9 C1C 4.6(15) . . . . ?
C1A C1B C1C N9 2.2(13) . . . . ?
C1A C1B C1C C1E -177.7(10) . . . . ?
C1D C1A C1B C1C 173.6(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
