# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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. 
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data_dpaomecucl
_database_code_depnum_ccdc_archive 'CCDC 2145032'
loop_
_audit_author_name
_audit_author_address
'Bronte Charette'
;University of Illinois Urbana Champaign
United States of America
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2022-01-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H38 Cl Cu2 N6 O2, Cl2 Cu'
_chemical_formula_sum            'C38 H38 Cl3 Cu3 N6 O2'
_chemical_formula_weight         907.71
_chemical_absolute_configuration ad
_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'
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   8.2127(2)
_cell_length_b                   19.9564(5)
_cell_length_c                   23.1694(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3797.37(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10218
_cell_measurement_temperature    130.0
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      2.223
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.652
_exptl_absorpt_coefficient_mu    1.919
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6479
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0851 before and 0.0545 after correction.
The Ratio of minimum to maximum transmission is 0.8692.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             1848
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1.00 0.00 0.00 0.0580
-1.00 0.00 0.00 0.1220
0.00 1.00 0.00 0.0210
0.00 -1.00 0.00 0.0130
0.00 0.00 1.00 0.0220
0.00 0.00 -1.00 0.0580

_exptl_crystal_size_max          0.244
_exptl_crystal_size_mid          0.117
_exptl_crystal_size_min          0.042
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            28242
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         2.033
_diffrn_ambient_temperature      130.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.778
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7055
_reflns_number_total             7769
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.307
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 2791 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.011(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         7769
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0356
_refine_ls_R_factor_gt           0.0295
_refine_ls_restrained_S_all      1.054
_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)+(0.0198P)²+0.7511P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0596
_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.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C33(H33A,H33B), C6(H6A,H6B), C14(H14A,H14B)
2.b Aromatic/amide H refined with riding coordinates:
 C19(H19), C29(H29), C30(H30), C36(H36), C9(H9), C28(H28), C10(H10), C22(H22),
 C23(H23), C4(H4), C1(H1), C35(H35), C2(H2), C18(H18), C21(H21), C27(H27),
 C20(H20), C12(H12), C3(H3), C16(H16), C38(H38), C11(H11), C37(H37), C17(H17)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C32(H32A,H32B,H32C)
;
_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 -0.35923(6) -0.53306(2) 0.00020(2) 0.02244(11) Uani 1 1 d . . . . .
Cu2 Cu 0.02440(7) -0.58294(2) -0.08549(2) 0.02339(12) Uani 1 1 d . . . . .
Cu3 Cu -0.13432(7) -0.76826(2) -0.29552(2) 0.02482(12) Uani 1 1 d . . . . .
Cl2 Cl -0.34458(15) -0.81427(5) -0.26167(5) 0.0295(2) Uani 1 1 d . . . . .
Cl3 Cl 0.07415(13) -0.72540(5) -0.33329(5) 0.0299(2) Uani 1 1 d . . . . .
Cl1 Cl -0.20666(14) -0.61651(5) -0.04035(5) 0.0328(3) Uani 1 1 d . . . . .
N3 N -0.3747(4) -0.43934(15) -0.02598(14) 0.0213(7) Uani 1 1 d . . . . .
N1 N -0.5070(4) -0.58953(15) 0.05017(14) 0.0201(7) Uani 1 1 d . . . . .
C5 C -0.5161(5) -0.58015(18) 0.10738(17) 0.0185(8) Uani 1 1 d . . . . .
C19 C -0.3225(5) -0.4159(2) -0.07727(18) 0.0272(10) Uani 1 1 d . . . . .
H19 H -0.285652 -0.447001 -0.105409 0.033 Uiso 1 1 calc R U . . .
O2 O -0.1763(4) -0.60667(12) -0.19499(13) 0.0256(7) Uani 1 1 d . . . . .
N2 N -0.3684(4) -0.47097(14) 0.09356(13) 0.0173(6) Uani 1 1 d . . . . .
N4 N 0.1515(4) -0.65832(15) -0.11812(14) 0.0201(7) Uani 1 1 d . . . . .
C29 C -0.3138(5) -0.43811(19) -0.23858(18) 0.0249(10) Uani 1 1 d . . . . .
H29 H -0.408952 -0.415481 -0.251373 0.030 Uiso 1 1 calc R U . . .
C7 C -0.2208(5) -0.44119(19) 0.11399(17) 0.0186(8) Uani 1 1 d . . . . .
C24 C 0.2042(5) -0.65802(19) -0.17320(18) 0.0201(9) Uani 1 1 d . . . . .
C30 C -0.3181(5) -0.50700(19) -0.22856(17) 0.0228(9) Uani 1 1 d . . . . .
H30 H -0.415755 -0.531410 -0.234957 0.027 Uiso 1 1 calc R U . . .
C31 C -0.1797(5) -0.53977(18) -0.20925(17) 0.0202(8) Uani 1 1 d . . . . .
C15 C -0.4284(5) -0.39492(19) 0.01374(17) 0.0206(9) Uani 1 1 d . . . . .
C34 C 0.1882(5) -0.45788(19) -0.10492(17) 0.0205(9) Uani 1 1 d . . . . .
C36 C 0.1854(5) -0.3585(2) -0.04809(19) 0.0274(10) Uani 1 1 d . . . . .
H36 H 0.216801 -0.313215 -0.041907 0.033 Uiso 1 1 calc R U . . .
C9 C 0.0639(5) -0.4566(2) 0.13810(18) 0.0267(10) Uani 1 1 d . . . . .
H9 H 0.155602 -0.485253 0.142265 0.032 Uiso 1 1 calc R U . . .
C25 C 0.1626(5) -0.59868(18) -0.21121(17) 0.0223(9) Uani 1 1 d . . . . .
H25A H 0.260403 -0.586110 -0.233725 0.027 Uiso 1 1 calc R U . . .
H25B H 0.077121 -0.612354 -0.238938 0.027 Uiso 1 1 calc R U . . .
C28 C -0.1729(5) -0.40318(19) -0.23000(17) 0.0245(9) Uani 1 1 d . . . . .
H28 H -0.170860 -0.356125 -0.236152 0.029 Uiso 1 1 calc R U . . .
C33 C 0.2392(5) -0.4983(2) -0.15700(18) 0.0220(9) Uani 1 1 d . . . . .
H33A H 0.276882 -0.467569 -0.187738 0.026 Uiso 1 1 calc R U . . .
H33B H 0.331592 -0.527724 -0.146334 0.026 Uiso 1 1 calc R U . . .
N5 N 0.1054(4) -0.53960(15) -0.17924(14) 0.0196(7) Uani 1 1 d . . . . .
C10 C 0.0772(5) -0.3885(2) 0.15136(18) 0.0271(10) Uani 1 1 d . . . . .
H10 H 0.178217 -0.370586 0.164074 0.033 Uiso 1 1 calc R U . . .
O1 O -0.1059(3) -0.54738(13) 0.10222(13) 0.0266(7) Uani 1 1 d . . . . .
C22 C 0.3212(5) -0.7675(2) -0.1620(2) 0.0302(10) Uani 1 1 d . . . . .
H22 H 0.380239 -0.804501 -0.177020 0.036 Uiso 1 1 calc R U . . .
C23 C 0.2907(5) -0.71164(19) -0.19566(19) 0.0241(9) Uani 1 1 d . . . . .
H23 H 0.329208 -0.710049 -0.234305 0.029 Uiso 1 1 calc R U . . .
N6 N 0.0939(4) -0.48993(15) -0.06647(14) 0.0224(8) Uani 1 1 d . . . . .
C4 C -0.5894(5) -0.62714(19) 0.14319(19) 0.0234(9) Uani 1 1 d . . . . .
H4 H -0.595394 -0.619441 0.183594 0.028 Uiso 1 1 calc R U . . .
C1 C -0.5736(5) -0.64569(19) 0.02783(19) 0.0252(9) Uani 1 1 d . . . . .
H1 H -0.569207 -0.651909 -0.012789 0.030 Uiso 1 1 calc R U . . .
C35 C 0.2373(5) -0.3923(2) -0.09684(18) 0.0236(9) Uani 1 1 d . . . . .
H35 H 0.305483 -0.370786 -0.124308 0.028 Uiso 1 1 calc R U . . .
C2 C -0.6473(6) -0.69414(19) 0.06049(19) 0.0269(9) Uani 1 1 d . . . . .
H2 H -0.692781 -0.732946 0.043070 0.032 Uiso 1 1 calc R U . . .
C18 C -0.3202(6) -0.3485(2) -0.0906(2) 0.0322(11) Uani 1 1 d . . . . .
H18 H -0.282240 -0.333572 -0.127183 0.039 Uiso 1 1 calc R U . . .
C8 C -0.0835(5) -0.48236(19) 0.11884(17) 0.0203(9) Uani 1 1 d . . . . .
C21 C 0.2639(5) -0.7682(2) -0.1060(2) 0.0291(10) Uani 1 1 d . . . . .
H21 H 0.281487 -0.806056 -0.081924 0.035 Uiso 1 1 calc R U . . .
C26 C -0.0320(5) -0.50523(18) -0.20179(16) 0.0185(8) Uani 1 1 d . . . . .
C13 C 0.0350(6) -0.5887(2) 0.1003(2) 0.0388(12) Uani 1 1 d . . . . .
H13A H 0.119228 -0.566921 0.076950 0.058 Uiso 1 1 calc R U . . .
H13B H 0.006967 -0.632080 0.083073 0.058 Uiso 1 1 calc R U . . .
H13C H 0.076057 -0.595739 0.139564 0.058 Uiso 1 1 calc R U . . .
C6 C -0.4402(5) -0.51869(18) 0.13457(17) 0.0201(9) Uani 1 1 d . . . . .
H6A H -0.524665 -0.495140 0.157318 0.024 Uiso 1 1 calc R U . . .
H6B H -0.354334 -0.533406 0.161761 0.024 Uiso 1 1 calc R U . . .
C27 C -0.0320(5) -0.43621(18) -0.21228(17) 0.0201(8) Uani 1 1 d . . . . .
H27 H 0.065705 -0.411423 -0.207242 0.024 Uiso 1 1 calc R U . . .
C20 C 0.1808(5) -0.71320(18) -0.08580(19) 0.0240(9) Uani 1 1 d . . . . .
H20 H 0.142185 -0.713884 -0.047160 0.029 Uiso 1 1 calc R U . . .
C12 C -0.2050(5) -0.3733(2) 0.12752(18) 0.0229(9) Uani 1 1 d . . . . .
H12 H -0.296416 -0.344381 0.124115 0.028 Uiso 1 1 calc R U . . .
C3 C -0.6534(6) -0.68488(19) 0.11993(19) 0.0280(10) Uani 1 1 d . . . . .
H3 H -0.701110 -0.717915 0.144129 0.034 Uiso 1 1 calc R U . . .
C16 C -0.4296(5) -0.32614(19) 0.00299(19) 0.0268(9) Uani 1 1 d . . . . .
H16 H -0.467874 -0.295630 0.031395 0.032 Uiso 1 1 calc R U . . .
C38 C 0.0450(5) -0.4567(2) -0.01921(18) 0.0261(10) Uani 1 1 d . . . . .
H38 H -0.021725 -0.479302 0.008086 0.031 Uiso 1 1 calc R U . . .
C11 C -0.0559(6) -0.3476(2) 0.14597(19) 0.0287(10) Uani 1 1 d . . . . .
H11 H -0.046592 -0.301257 0.154888 0.034 Uiso 1 1 calc R U . . .
C37 C 0.0883(6) -0.3906(2) -0.00877(19) 0.0292(10) Uani 1 1 d . . . . .
H37 H 0.051442 -0.368132 0.024927 0.035 Uiso 1 1 calc R U . . .
C32 C -0.3300(6) -0.6404(2) -0.1915(2) 0.0335(11) Uani 1 1 d . . . . .
H32A H -0.381690 -0.640660 -0.229597 0.050 Uiso 1 1 calc R U . . .
H32B H -0.400473 -0.616920 -0.163959 0.050 Uiso 1 1 calc R U . . .
H32C H -0.312975 -0.686565 -0.178468 0.050 Uiso 1 1 calc R U . . .
C17 C -0.3740(6) -0.3032(2) -0.0499(2) 0.0330(11) Uani 1 1 d . . . . .
H17 H -0.372999 -0.256521 -0.058042 0.040 Uiso 1 1 calc R U . . .
C14 C -0.4892(5) -0.42435(19) 0.06916(17) 0.0202(8) Uani 1 1 d . . . . .
H14A H -0.511053 -0.387951 0.097143 0.024 Uiso 1 1 calc R U . . .
H14B H -0.592585 -0.448492 0.062064 0.024 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 Cl1 2.2862(11) . ?
Cu1 N3 1.970(3) . ?
Cu1 N1 2.020(3) . ?
Cu2 Cl1 2.2679(12) . ?
Cu2 N4 1.981(3) . ?
Cu2 N5 2.431(3) . ?
Cu2 N6 1.991(3) . ?
Cu3 Cl2 2.1072(12) . ?
Cu3 Cl3 2.1043(12) . ?
N3 C19 1.348(5) . ?
N3 C15 1.352(5) . ?
N1 C5 1.341(5) . ?
N1 C1 1.351(5) . ?
C5 C4 1.390(5) . ?
C5 C6 1.513(5) . ?
C19 H19 0.9500 . ?
C19 C18 1.380(6) . ?
O2 C31 1.376(4) . ?
O2 C32 1.433(5) . ?
N2 C7 1.430(5) . ?
N2 C6 1.469(5) . ?
N2 C14 1.473(5) . ?
N4 C24 1.347(5) . ?
N4 C20 1.348(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.395(5) . ?
C29 C28 1.366(6) . ?
C7 C8 1.400(6) . ?
C7 C12 1.397(5) . ?
C24 C25 1.515(5) . ?
C24 C23 1.386(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.385(5) . ?
C31 C26 1.406(6) . ?
C15 C16 1.395(5) . ?
C15 C14 1.498(5) . ?
C34 C33 1.511(5) . ?
C34 N6 1.343(5) . ?
C34 C35 1.383(5) . ?
C36 H36 0.9500 . ?
C36 C35 1.383(6) . ?
C36 C37 1.370(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.399(6) . ?
C9 C8 1.389(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 N5 1.469(4) . ?
C28 H28 0.9500 . ?
C28 C27 1.393(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N5 1.467(5) . ?
N5 C26 1.420(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.370(6) . ?
O1 C8 1.366(4) . ?
O1 C13 1.423(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(6) . ?
C22 C21 1.378(6) . ?
C23 H23 0.9500 . ?
N6 C38 1.341(5) . ?
C4 H4 0.9500 . ?
C4 C3 1.376(6) . ?
C1 H1 0.9500 . ?
C1 C2 1.369(6) . ?
C35 H35 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.380(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.375(6) . ?
C26 C27 1.399(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C27 H27 0.9500 . ?
C20 H20 0.9500 . ?
C12 H12 0.9500 . ?
C12 C11 1.394(6) . ?
C3 H3 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.386(6) . ?
C38 H38 0.9500 . ?
C38 C37 1.388(5) . ?
C11 H11 0.9500 . ?
C37 H37 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C17 H17 0.9500 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 Cu1 Cl1 126.89(11) . . ?
N3 Cu1 N1 131.84(14) . . ?
N1 Cu1 Cl1 99.11(9) . . ?
Cl1 Cu2 N5 138.26(9) . . ?
N4 Cu2 Cl1 113.11(10) . . ?
N4 Cu2 N5 77.58(12) . . ?
N4 Cu2 N6 129.89(14) . . ?
N6 Cu2 Cl1 114.40(10) . . ?
N6 Cu2 N5 77.74(12) . . ?
Cl3 Cu3 Cl2 176.97(5) . . ?
Cu2 Cl1 Cu1 115.65(5) . . ?
C19 N3 Cu1 125.5(3) . . ?
C19 N3 C15 118.4(3) . . ?
C15 N3 Cu1 115.7(3) . . ?
C5 N1 Cu1 121.5(3) . . ?
C5 N1 C1 118.2(3) . . ?
C1 N1 Cu1 119.1(3) . . ?
N1 C5 C4 121.3(4) . . ?
N1 C5 C6 120.1(3) . . ?
C4 C5 C6 118.5(3) . . ?
N3 C19 H19 118.6 . . ?
N3 C19 C18 122.8(4) . . ?
C18 C19 H19 118.6 . . ?
C31 O2 C32 116.8(3) . . ?
C7 N2 C6 113.3(3) . . ?
C7 N2 C14 115.8(3) . . ?
C6 N2 C14 112.8(3) . . ?
C24 N4 Cu2 121.8(3) . . ?
C24 N4 C20 118.2(3) . . ?
C20 N4 Cu2 119.9(3) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 120.0(4) . . ?
C8 C7 N2 117.7(3) . . ?
C12 C7 N2 123.8(4) . . ?
C12 C7 C8 118.4(4) . . ?
N4 C24 C25 118.8(3) . . ?
N4 C24 C23 121.1(4) . . ?
C23 C24 C25 120.1(4) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 C29 119.9(4) . . ?
C31 C30 H30 120.1 . . ?
O2 C31 C30 123.5(4) . . ?
O2 C31 C26 115.4(3) . . ?
C30 C31 C26 121.1(3) . . ?
N3 C15 C16 121.7(4) . . ?
N3 C15 C14 115.8(3) . . ?
C16 C15 C14 122.5(4) . . ?
N6 C34 C33 115.8(3) . . ?
N6 C34 C35 122.0(4) . . ?
C35 C34 C33 122.2(4) . . ?
C35 C36 H36 120.2 . . ?
C37 C36 H36 120.2 . . ?
C37 C36 C35 119.6(4) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.9(4) . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
N5 C25 C24 114.0(3) . . ?
N5 C25 H25A 108.8 . . ?
N5 C25 H25B 108.8 . . ?
C29 C28 H28 119.8 . . ?
C29 C28 C27 120.3(4) . . ?
C27 C28 H28 119.8 . . ?
C34 C33 H33A 109.2 . . ?
C34 C33 H33B 109.2 . . ?
H33A C33 H33B 107.9 . . ?
N5 C33 C34 111.9(3) . . ?
N5 C33 H33A 109.2 . . ?
N5 C33 H33B 109.2 . . ?
C25 N5 Cu2 104.6(2) . . ?
C33 N5 Cu2 95.2(2) . . ?
C33 N5 C25 112.8(3) . . ?
C26 N5 Cu2 106.4(2) . . ?
C26 N5 C25 117.1(3) . . ?
C26 N5 C33 117.0(3) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 C9 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C8 O1 C13 116.8(3) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C21 C22 C23 118.5(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 C24 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C34 N6 Cu2 117.5(3) . . ?
C38 N6 Cu2 123.7(3) . . ?
C38 N6 C34 118.6(3) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 C5 119.8(4) . . ?
C3 C4 H4 120.1 . . ?
N1 C1 H1 118.2 . . ?
N1 C1 C2 123.6(4) . . ?
C2 C1 H1 118.2 . . ?
C34 C35 C36 118.9(4) . . ?
C34 C35 H35 120.6 . . ?
C36 C35 H35 120.6 . . ?
C1 C2 H2 121.0 . . ?
C1 C2 C3 118.0(4) . . ?
C3 C2 H2 121.0 . . ?
C19 C18 H18 120.6 . . ?
C19 C18 C17 118.7(4) . . ?
C17 C18 H18 120.6 . . ?
C9 C8 C7 120.7(4) . . ?
O1 C8 C7 115.2(3) . . ?
O1 C8 C9 124.0(4) . . ?
C22 C21 H21 120.6 . . ?
C20 C21 C22 118.8(4) . . ?
C20 C21 H21 120.6 . . ?
C31 C26 N5 119.6(3) . . ?
C27 C26 C31 117.5(4) . . ?
C27 C26 N5 122.7(4) . . ?
O1 C13 H13A 109.5 . . ?
O1 C13 H13B 109.5 . . ?
O1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
N2 C6 C5 114.9(3) . . ?
N2 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
C28 C27 C26 121.1(4) . . ?
C28 C27 H27 119.4 . . ?
C26 C27 H27 119.4 . . ?
N4 C20 C21 123.2(4) . . ?
N4 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C7 C12 H12 119.8 . . ?
C11 C12 C7 120.5(4) . . ?
C11 C12 H12 119.8 . . ?
C4 C3 C2 119.0(4) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.8(4) . . ?
C17 C16 H16 120.6 . . ?
N6 C38 H38 118.8 . . ?
N6 C38 C37 122.3(4) . . ?
C37 C38 H38 118.8 . . ?
C10 C11 C12 120.6(4) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C36 C37 C38 118.6(4) . . ?
C36 C37 H37 120.7 . . ?
C38 C37 H37 120.7 . . ?
O2 C32 H32A 109.5 . . ?
O2 C32 H32B 109.5 . . ?
O2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C18 C17 C16 119.6(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N2 C14 C15 110.6(3) . . ?
N2 C14 H14A 109.5 . . ?
N2 C14 H14B 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?

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 N3 C19 C18 -172.6(4) . . . . ?
Cu1 N3 C15 C16 173.4(3) . . . . ?
Cu1 N3 C15 C14 -7.8(4) . . . . ?
Cu1 N1 C5 C4 -166.2(3) . . . . ?
Cu1 N1 C5 C6 11.5(5) . . . . ?
Cu1 N1 C1 C2 166.3(3) . . . . ?
Cu2 N4 C24 C25 -0.9(5) . . . . ?
Cu2 N4 C24 C23 -178.9(3) . . . . ?
Cu2 N4 C20 C21 178.0(3) . . . . ?
Cu2 N5 C26 C31 -58.1(4) . . . . ?
Cu2 N5 C26 C27 115.9(4) . . . . ?
Cu2 N6 C38 C37 -176.3(3) . . . . ?
N3 C19 C18 C17 -0.2(7) . . . . ?
N3 C15 C16 C17 0.0(6) . . . . ?
N3 C15 C14 N2 51.4(5) . . . . ?
N1 C5 C4 C3 0.5(6) . . . . ?
N1 C5 C6 N2 3.4(5) . . . . ?
N1 C1 C2 C3 0.0(7) . . . . ?
C5 N1 C1 C2 -1.3(6) . . . . ?
C5 C4 C3 C2 -1.8(6) . . . . ?
C19 N3 C15 C16 -0.5(6) . . . . ?
C19 N3 C15 C14 178.3(4) . . . . ?
C19 C18 C17 C16 -0.4(7) . . . . ?
O2 C31 C26 N5 -1.8(5) . . . . ?
O2 C31 C26 C27 -176.1(3) . . . . ?
N2 C7 C8 C9 179.7(4) . . . . ?
N2 C7 C8 O1 1.1(5) . . . . ?
N2 C7 C12 C11 -178.5(4) . . . . ?
N4 C24 C25 N5 15.4(5) . . . . ?
N4 C24 C23 C22 1.6(6) . . . . ?
C29 C30 C31 O2 175.9(4) . . . . ?
C29 C30 C31 C26 -2.7(6) . . . . ?
C29 C28 C27 C26 -1.3(6) . . . . ?
C7 N2 C6 C5 -142.1(3) . . . . ?
C7 N2 C14 C15 68.1(4) . . . . ?
C7 C12 C11 C10 -0.3(7) . . . . ?
C24 N4 C20 C21 1.1(6) . . . . ?
C24 C25 N5 Cu2 -18.5(4) . . . . ?
C24 C25 N5 C33 83.7(4) . . . . ?
C24 C25 N5 C26 -136.0(4) . . . . ?
C30 C29 C28 C27 1.2(6) . . . . ?
C30 C31 C26 N5 176.9(3) . . . . ?
C30 C31 C26 C27 2.6(6) . . . . ?
C31 C26 C27 C28 -0.6(6) . . . . ?
C15 N3 C19 C18 0.6(7) . . . . ?
C15 C16 C17 C18 0.5(7) . . . . ?
C34 C33 N5 Cu2 -46.8(3) . . . . ?
C34 C33 N5 C25 -155.0(3) . . . . ?
C34 C33 N5 C26 64.7(4) . . . . ?
C34 N6 C38 C37 0.1(6) . . . . ?
C9 C10 C11 C12 0.2(7) . . . . ?
C25 C24 C23 C22 -176.5(4) . . . . ?
C25 N5 C26 C31 58.4(5) . . . . ?
C25 N5 C26 C27 -127.5(4) . . . . ?
C28 C29 C30 C31 0.8(6) . . . . ?
C33 C34 N6 Cu2 -3.6(5) . . . . ?
C33 C34 N6 C38 179.8(4) . . . . ?
C33 C34 C35 C36 179.9(4) . . . . ?
C33 N5 C26 C31 -163.0(3) . . . . ?
C33 N5 C26 C27 11.1(5) . . . . ?
N5 C26 C27 C28 -174.8(4) . . . . ?
C10 C9 C8 C7 -1.8(6) . . . . ?
C10 C9 C8 O1 176.7(4) . . . . ?
C22 C21 C20 N4 0.4(7) . . . . ?
C23 C24 C25 N5 -166.5(4) . . . . ?
C23 C22 C21 C20 -0.8(7) . . . . ?
N6 C34 C33 N5 41.2(5) . . . . ?
N6 C34 C35 C36 -1.0(6) . . . . ?
N6 C38 C37 C36 -0.4(7) . . . . ?
C4 C5 C6 N2 -178.8(4) . . . . ?
C1 N1 C5 C4 1.0(6) . . . . ?
C1 N1 C5 C6 178.8(4) . . . . ?
C1 C2 C3 C4 1.6(7) . . . . ?
C35 C34 C33 N5 -139.7(4) . . . . ?
C35 C34 N6 Cu2 177.3(3) . . . . ?
C35 C34 N6 C38 0.7(6) . . . . ?
C35 C36 C37 C38 0.1(6) . . . . ?
C8 C7 C12 C11 -0.7(6) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C13 O1 C8 C7 173.1(4) . . . . ?
C13 O1 C8 C9 -5.5(6) . . . . ?
C6 C5 C4 C3 -177.3(4) . . . . ?
C6 N2 C7 C8 68.9(5) . . . . ?
C6 N2 C7 C12 -113.3(4) . . . . ?
C6 N2 C14 C15 -159.1(3) . . . . ?
C20 N4 C24 C25 176.0(4) . . . . ?
C20 N4 C24 C23 -2.0(6) . . . . ?
C12 C7 C8 C9 1.7(6) . . . . ?
C12 C7 C8 O1 -176.9(3) . . . . ?
C16 C15 C14 N2 -129.8(4) . . . . ?
C37 C36 C35 C34 0.6(6) . . . . ?
C32 O2 C31 C30 -10.2(6) . . . . ?
C32 O2 C31 C26 168.5(4) . . . . ?
C14 N2 C7 C8 -158.5(3) . . . . ?
C14 N2 C7 C12 19.3(5) . . . . ?
C14 N2 C6 C5 83.9(4) . . . . ?
C14 C15 C16 C17 -178.8(4) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Air-sensitive
####################################################################### 
# 
# 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_[cucldpa]pf6
_database_code_depnum_ccdc_archive 'CCDC 2145033'
loop_
_audit_author_name
_audit_author_address
'Paul Griffin'
;University of Illinois Urbana Champaign
United States of America
;
_audit_update_record             
;
2022-01-28 deposited with the CCDC.	2022-03-21 downloaded from the CCDC.
;
_audit_creation_date             2021-06-22
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        '[CuClDPA]PF6'
_chemical_formula_moiety         'C19 H19 Cl Cu N3 O, 2(C H2 Cl2), F6 P'
_chemical_formula_sum            'C21 H23 Cl5 Cu F6 N3 O P'
_chemical_formula_weight         719.18
_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'
F F 0.0171 0.0103 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.4034(6)
_cell_length_b                   11.1847(7)
_cell_length_c                   13.3875(7)
_cell_angle_alpha                72.920(2)
_cell_angle_beta                 69.922(2)
_cell_angle_gamma                78.631(2)
_cell_volume                     1390.49(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.48
_cell_measurement_theta_min      2.25
_shelx_estimated_absorpt_T_max   0.805
_shelx_estimated_absorpt_T_min   0.600
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1128 before and 0.0589 after correction.
The Ratio of minimum to maximum transmission is 0.8654.
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    1.718
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Prism
_exptl_crystal_F_000             722
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2.00 1.00 0.00 0.1860
1.00 -1.00 1.00 0.0820
-1.00 1.00 -1.00 0.2090
0.00 0.00 1.00 0.1580
0.00 0.00 -1.00 0.1650
1.00 1.00 -1.00 0.1410
1.00 1.00 1.00 0.0750
-1.00 -1.00 -1.00 0.0820
-1.00 4.00 1.00 0.1810
1.00 -4.00 1.00 0.0710
0.00 -3.00 2.00 0.0880
0.00 1.00 0.00 0.1740
0.00 -3.00 -1.00 0.0780
-4.00 -1.00 3.00 0.1800

_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method 
'obtained via vapor diffusion of pentane into DCM.'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.336
_exptl_crystal_size_min          0.164
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            50209
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.491
_diffrn_reflns_theta_min         1.916
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5057
_reflns_number_total             5716
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_refine_diff_density_max         1.082
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0547
_refine_ls_R_factor_gt           0.0472
_refine_ls_restrained_S_all      1.055
_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)+(0.0684P)²+3.8636P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1249
_refine_ls_wR_factor_ref         0.1336
_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.a Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C20(H20A,H20B), C21(H21A,H21B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_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 0.44361(4) 0.52468(3) 0.38128(3) 0.01815(12) Uani 1 1 d . . . . .
Cl1 Cl 0.43271(8) 0.34621(7) 0.51610(6) 0.02192(18) Uani 1 1 d . . . . .
O1 O 0.3625(3) 0.4628(2) 0.2673(2) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.6330(3) 0.4837(3) 0.2897(2) 0.0202(5) Uani 1 1 d . . . . .
N2 N 0.4524(3) 0.6856(2) 0.2557(2) 0.0179(5) Uani 1 1 d . . . . .
N3 N 0.2595(3) 0.6075(3) 0.4473(2) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.7058(4) 0.3684(3) 0.2968(3) 0.0240(7) Uani 1 1 d . . . . .
H1 H 0.6649 0.2987 0.3511 0.029 Uiso 1 1 calc R U . . .
C2 C 0.8364(4) 0.3491(3) 0.2284(3) 0.0278(7) Uani 1 1 d . . . . .
H2 H 0.8854 0.2674 0.2351 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8956(4) 0.4508(4) 0.1493(3) 0.0297(8) Uani 1 1 d . . . . .
H3 H 0.9869 0.4399 0.1023 0.036 Uiso 1 1 calc R U . . .
C4 C 0.8207(4) 0.5690(3) 0.1388(3) 0.0259(7) Uani 1 1 d . . . . .
H4 H 0.8588 0.6393 0.0835 0.031 Uiso 1 1 calc R U . . .
C5 C 0.6890(3) 0.5820(3) 0.2111(3) 0.0211(6) Uani 1 1 d . . . . .
C6 C 0.6018(3) 0.7069(3) 0.2111(3) 0.0214(6) Uani 1 1 d . . . . .
H6A H 0.6240 0.7501 0.2570 0.026 Uiso 1 1 calc R U . . .
H6B H 0.6216 0.7609 0.1355 0.026 Uiso 1 1 calc R U . . .
C7 C 0.3641(3) 0.7853(3) 0.3102(3) 0.0219(6) Uani 1 1 d . . . . .
H7A H 0.3336 0.8556 0.2554 0.026 Uiso 1 1 calc R U . . .
H7B H 0.4177 0.8187 0.3426 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2402(3) 0.7307(3) 0.3991(3) 0.0211(6) Uani 1 1 d . . . . .
C9 C 0.1166(4) 0.8029(3) 0.4339(3) 0.0259(7) Uani 1 1 d . . . . .
H9 H 0.1047 0.8897 0.3989 0.031 Uiso 1 1 calc R U . . .
C10 C 0.0112(4) 0.7472(4) 0.5200(3) 0.0298(8) Uani 1 1 d . . . . .
H10 H -0.0737 0.7956 0.5457 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0300(4) 0.6195(4) 0.5690(3) 0.0296(8) Uani 1 1 d . . . . .
H11 H -0.0416 0.5791 0.6279 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1557(4) 0.5530(3) 0.5298(3) 0.0253(7) Uani 1 1 d . . . . .
H12 H 0.1690 0.4656 0.5625 0.030 Uiso 1 1 calc R U . . .
C13 C 0.4045(3) 0.6713(3) 0.1692(3) 0.0209(6) Uani 1 1 d . . . . .
C14 C 0.4022(3) 0.7718(3) 0.0793(3) 0.0241(7) Uani 1 1 d . . . . .
H14 H 0.4287 0.8499 0.0758 0.029 Uiso 1 1 calc R U . . .
C15 C 0.3618(4) 0.7598(4) -0.0052(3) 0.0292(8) Uani 1 1 d . . . . .
H15 H 0.3608 0.8290 -0.0665 0.035 Uiso 1 1 calc R U . . .
C16 C 0.3230(4) 0.6464(4) 0.0003(3) 0.0315(8) Uani 1 1 d . . . . .
H16 H 0.2953 0.6381 -0.0578 0.038 Uiso 1 1 calc R U . . .
C17 C 0.3237(4) 0.5449(4) 0.0888(3) 0.0290(7) Uani 1 1 d . . . . .
H17 H 0.2975 0.4671 0.0914 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3632(3) 0.5575(3) 0.1742(3) 0.0225(7) Uani 1 1 d . . . . .
C19 C 0.3555(4) 0.3368(3) 0.2646(3) 0.0287(7) Uani 1 1 d . . . . .
H19A H 0.4279 0.3157 0.2008 0.043 Uiso 1 1 calc R U . . .
H19B H 0.2653 0.3308 0.2596 0.043 Uiso 1 1 calc R U . . .
H19C H 0.3684 0.2778 0.3318 0.043 Uiso 1 1 calc R U . . .
Cl2 Cl 1.00562(13) -0.27888(12) 0.24179(10) 0.0510(3) Uani 1 1 d . . . . .
Cl3 Cl 0.86184(12) -0.05649(14) 0.13309(10) 0.0541(3) Uani 1 1 d . . . . .
C20 C 1.0153(4) -0.1581(5) 0.1210(4) 0.0429(10) Uani 1 1 d . . . . .
H20A H 1.0926 -0.1094 0.1058 0.051 Uiso 1 1 calc R U . . .
H20B H 1.0338 -0.1957 0.0585 0.051 Uiso 1 1 calc R U . . .
Cl4 Cl 0.42479(12) 0.96666(11) 0.66741(10) 0.0476(3) Uani 1 1 d . . . . .
Cl5 Cl 0.22655(14) 0.95988(11) 0.55882(12) 0.0537(3) Uani 1 1 d . . . . .
C21 C 0.3107(5) 1.0557(4) 0.5932(4) 0.0431(10) Uani 1 1 d . . . . .
H21A H 0.2413 1.1090 0.6380 0.052 Uiso 1 1 calc R U . . .
H21B H 0.3632 1.1119 0.5253 0.052 Uiso 1 1 calc R U . . .
P1 P 1.21121(9) 0.13691(8) 0.13843(7) 0.0230(2) Uani 1 1 d . . . . .
F1 F 1.0863(2) 0.1797(2) 0.08621(18) 0.0303(5) Uani 1 1 d . . . . .
F2 F 1.1521(2) 0.0049(2) 0.20302(19) 0.0384(5) Uani 1 1 d . . . . .
F3 F 1.1227(2) 0.1963(3) 0.23913(19) 0.0390(6) Uani 1 1 d . . . . .
F4 F 1.3360(2) 0.0953(2) 0.1900(2) 0.0349(5) Uani 1 1 d . . . . .
F5 F 1.2716(2) 0.2686(2) 0.07150(18) 0.0331(5) Uani 1 1 d . . . . .
F6 F 1.3014(2) 0.0780(2) 0.03654(19) 0.0364(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cl1 2.2555(8) . ?
Cu1 O1 2.292(2) . ?
Cu1 N1 1.978(3) . ?
Cu1 N2 2.063(3) . ?
Cu1 N3 1.981(3) . ?
O1 C18 1.378(4) . ?
O1 C19 1.437(4) . ?
N1 C1 1.356(4) . ?
N1 C5 1.344(4) . ?
N2 C6 1.502(4) . ?
N2 C7 1.494(4) . ?
N2 C13 1.467(4) . ?
N3 C8 1.347(4) . ?
N3 C12 1.343(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.384(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.391(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(5) . ?
C5 C6 1.508(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(5) . ?
C8 C9 1.387(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 C18 1.399(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.384(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.380(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
Cl2 C20 1.763(5) . ?
Cl3 C20 1.755(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
Cl4 C21 1.774(5) . ?
Cl5 C21 1.750(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
P1 F1 1.609(2) . ?
P1 F2 1.597(2) . ?
P1 F3 1.594(2) . ?
P1 F4 1.602(2) . ?
P1 F5 1.603(2) . ?
P1 F6 1.606(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl1 Cu1 O1 99.63(6) . . ?
N1 Cu1 Cl1 96.99(8) . . ?
N1 Cu1 O1 88.59(10) . . ?
N1 Cu1 N2 82.82(11) . . ?
N1 Cu1 N3 165.72(11) . . ?
N2 Cu1 Cl1 178.61(8) . . ?
N2 Cu1 O1 78.99(9) . . ?
N3 Cu1 Cl1 97.08(8) . . ?
N3 Cu1 O1 91.45(10) . . ?
N3 Cu1 N2 83.17(11) . . ?
C18 O1 Cu1 110.83(19) . . ?
C18 O1 C19 118.0(3) . . ?
C19 O1 Cu1 127.9(2) . . ?
C1 N1 Cu1 126.5(2) . . ?
C5 N1 Cu1 114.4(2) . . ?
C5 N1 C1 119.1(3) . . ?
C6 N2 Cu1 104.60(18) . . ?
C7 N2 Cu1 104.65(19) . . ?
C7 N2 C6 112.7(2) . . ?
C13 N2 Cu1 112.3(2) . . ?
C13 N2 C6 110.3(2) . . ?
C13 N2 C7 111.9(2) . . ?
C8 N3 Cu1 113.8(2) . . ?
C12 N3 Cu1 127.0(2) . . ?
C12 N3 C8 119.1(3) . . ?
N1 C1 H1 118.9 . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 H1 118.9 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(3) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.1 . . ?
C2 C3 C4 119.7(3) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.5(3) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 C4 121.7(3) . . ?
N1 C5 C6 115.3(3) . . ?
C4 C5 C6 122.9(3) . . ?
N2 C6 C5 109.4(3) . . ?
N2 C6 H6A 109.8 . . ?
N2 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
N2 C7 H7A 109.7 . . ?
N2 C7 H7B 109.7 . . ?
N2 C7 C8 109.6(3) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
N3 C8 C7 115.5(3) . . ?
N3 C8 C9 121.5(3) . . ?
C9 C8 C7 122.8(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(3) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C10 C11 H11 120.8 . . ?
C12 C11 C10 118.4(3) . . ?
C12 C11 H11 120.8 . . ?
N3 C12 C11 122.4(3) . . ?
N3 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
C14 C13 N2 119.6(3) . . ?
C14 C13 C18 119.0(3) . . ?
C18 C13 N2 121.4(3) . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.4(3) . . ?
C18 C17 H17 120.3 . . ?
O1 C18 C13 116.3(3) . . ?
O1 C18 C17 123.4(3) . . ?
C17 C18 C13 120.2(3) . . ?
O1 C19 H19A 109.5 . . ?
O1 C19 H19B 109.5 . . ?
O1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Cl2 C20 H20A 109.4 . . ?
Cl2 C20 H20B 109.4 . . ?
Cl3 C20 Cl2 111.4(2) . . ?
Cl3 C20 H20A 109.4 . . ?
Cl3 C20 H20B 109.4 . . ?
H20A C20 H20B 108.0 . . ?
Cl4 C21 H21A 109.2 . . ?
Cl4 C21 H21B 109.2 . . ?
Cl5 C21 Cl4 112.2(2) . . ?
Cl5 C21 H21A 109.2 . . ?
Cl5 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
F2 P1 F1 90.13(12) . . ?
F2 P1 F4 90.29(12) . . ?
F2 P1 F5 178.93(14) . . ?
F2 P1 F6 89.69(14) . . ?
F3 P1 F1 90.29(12) . . ?
F3 P1 F2 90.82(14) . . ?
F3 P1 F4 89.69(13) . . ?
F3 P1 F5 90.22(13) . . ?
F3 P1 F6 179.45(14) . . ?
F4 P1 F1 179.58(14) . . ?
F4 P1 F5 89.97(12) . . ?
F4 P1 F6 90.10(13) . . ?
F5 P1 F1 89.60(12) . . ?
F5 P1 F6 89.27(12) . . ?
F6 P1 F1 89.92(12) . . ?

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 O1 C18 C13 -3.1(3) . . . . ?
Cu1 O1 C18 C17 177.8(3) . . . . ?
Cu1 N1 C1 C2 179.1(3) . . . . ?
Cu1 N1 C5 C4 -179.2(3) . . . . ?
Cu1 N1 C5 C6 3.8(3) . . . . ?
Cu1 N2 C6 C5 38.3(3) . . . . ?
Cu1 N2 C7 C8 -38.0(3) . . . . ?
Cu1 N2 C13 C14 179.2(2) . . . . ?
Cu1 N2 C13 C18 -2.0(4) . . . . ?
Cu1 N3 C8 C7 -4.5(3) . . . . ?
Cu1 N3 C8 C9 179.2(2) . . . . ?
Cu1 N3 C12 C11 -179.2(3) . . . . ?
N1 C1 C2 C3 -0.1(5) . . . . ?
N1 C5 C6 N2 -29.5(4) . . . . ?
N2 C7 C8 N3 29.8(4) . . . . ?
N2 C7 C8 C9 -153.9(3) . . . . ?
N2 C13 C14 C15 177.9(3) . . . . ?
N2 C13 C18 O1 3.6(4) . . . . ?
N2 C13 C18 C17 -177.3(3) . . . . ?
N3 C8 C9 C10 0.0(5) . . . . ?
C1 N1 C5 C4 -1.7(5) . . . . ?
C1 N1 C5 C6 -178.6(3) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C3 C4 C5 C6 176.6(3) . . . . ?
C4 C5 C6 N2 153.5(3) . . . . ?
C5 N1 C1 C2 1.8(5) . . . . ?
C6 N2 C7 C8 -151.0(3) . . . . ?
C6 N2 C13 C14 -64.6(4) . . . . ?
C6 N2 C13 C18 114.2(3) . . . . ?
C7 N2 C6 C5 151.4(3) . . . . ?
C7 N2 C13 C14 61.8(4) . . . . ?
C7 N2 C13 C18 -119.4(3) . . . . ?
C7 C8 C9 C10 -176.1(3) . . . . ?
C8 N3 C12 C11 -1.5(5) . . . . ?
C8 C9 C10 C11 -1.0(5) . . . . ?
C9 C10 C11 C12 0.7(5) . . . . ?
C10 C11 C12 N3 0.5(5) . . . . ?
C12 N3 C8 C7 177.6(3) . . . . ?
C12 N3 C8 C9 1.2(5) . . . . ?
C13 N2 C6 C5 -82.6(3) . . . . ?
C13 N2 C7 C8 84.0(3) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C13 C18 O1 -177.6(3) . . . . ?
C14 C13 C18 C17 1.5(5) . . . . ?
C14 C15 C16 C17 0.1(6) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C17 C18 O1 177.7(3) . . . . ?
C16 C17 C18 C13 -1.3(5) . . . . ?
C18 C13 C14 C15 -1.0(5) . . . . ?
C19 O1 C18 C13 -164.4(3) . . . . ?
C19 O1 C18 C17 16.5(5) . . . . ?

_olex2_exptl_crystal_mounting_method mounted
_olex2_submission_special_instructions 'No special instructions were received'
