# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2026

####################################################################### 
# 
# 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_9cu2
_database_code_depnum_ccdc_archive 'CCDC 2500760'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-03-16
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H22 Cu N6, 2(Cl O4), C2 H3 N'
_chemical_formula_sum            'C20 H25 Cl2 Cu N7 O8'
_chemical_formula_weight         625.91
_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 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.5047(4)
_cell_length_b                   15.2089(6)
_cell_length_c                   15.8184(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.047(3)
_cell_angle_gamma                90
_cell_volume                     2659.96(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16602
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.70
_cell_measurement_theta_min      6.29
_shelx_estimated_absorpt_T_max   0.473
_shelx_estimated_absorpt_T_min   0.399
_exptl_absorpt_coefficient_mu    3.520
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.25
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12829
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         69.787
_diffrn_reflns_theta_min         6.278
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4457
_reflns_number_total             4829
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.508
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     346
_refine_ls_number_reflns         4829
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0323
_refine_ls_restrained_S_all      1.035
_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)+(0.0444P)²+2.4238P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0829
_refine_ls_wR_factor_ref         0.0848
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C1(H1A,H1B), C14(H14A,H14B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C3(H3A), C10(H10), C12(H12), C11(H11)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C18(H18A,H18B,H18C), C20(H20A,H20B,H20C)
;
_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 0.67796(2) 0.68980(2) 0.35154(2) 0.01800(9) Uani 1 1 d . . . . .
N4 N 0.79231(14) 0.61853(10) 0.30108(10) 0.0180(3) Uani 1 1 d . . . . .
N1 N 0.84216(15) 0.67643(11) 0.47256(11) 0.0206(3) Uani 1 1 d . . . . .
H1 H 0.8150 0.6637 0.5262 0.025 Uiso 1 1 calc R U . . .
N2 N 0.77571(14) 0.79336(11) 0.33389(11) 0.0189(3) Uani 1 1 d . . . . .
N5 N 0.57922(15) 0.58645(11) 0.36766(11) 0.0227(4) Uani 1 1 d . . . . .
N3 N 0.59902(14) 0.71430(11) 0.20238(11) 0.0210(3) Uani 1 1 d . . . . .
H3 H 0.5093 0.7061 0.1852 0.025 Uiso 1 1 calc R U . . .
N6 N 0.57226(16) 0.76856(12) 0.39984(12) 0.0269(4) Uani 1 1 d . . . . .
C4 C 0.92337(19) 0.92333(14) 0.30275(14) 0.0257(4) Uani 1 1 d . . . . .
H4 H 0.9741 0.9689 0.2922 0.031 Uiso 1 1 calc R U . . .
C5 C 0.81784(18) 0.90178(13) 0.23881(13) 0.0232(4) Uani 1 1 d . . . . .
H5 H 0.7954 0.9320 0.1842 0.028 Uiso 1 1 calc R U . . .
C17 C 0.51368(19) 0.81194(14) 0.42969(14) 0.0251(4) Uani 1 1 d . . . . .
C3 C 0.95452(18) 0.87835(14) 0.38179(13) 0.0238(4) Uani 1 1 d . . . . .
H3A H 1.0271 0.8920 0.4257 0.029 Uiso 1 1 calc R U . . .
C8 C 0.65495(19) 0.64992(14) 0.15643(13) 0.0242(4) Uani 1 1 d . . . . .
H8A H 0.6717 0.6787 0.1049 0.029 Uiso 1 1 calc R U . . .
H8B H 0.5968 0.6016 0.1344 0.029 Uiso 1 1 calc R U . . .
C16 C 0.4229(2) 0.46847(15) 0.38200(16) 0.0309(5) Uani 1 1 d . . . . .
H16A H 0.3648 0.4594 0.3244 0.046 Uiso 1 1 calc R U . . .
H16B H 0.3800 0.4880 0.4242 0.046 Uiso 1 1 calc R U . . .
H16C H 0.4652 0.4132 0.4024 0.046 Uiso 1 1 calc R U . . .
C10 C 0.8541(2) 0.56939(14) 0.17792(14) 0.0277(4) Uani 1 1 d . . . . .
H10 H 0.8373 0.5622 0.1160 0.033 Uiso 1 1 calc R U . . .
C12 C 0.98399(19) 0.54939(14) 0.32349(15) 0.0271(4) Uani 1 1 d . . . . .
H12 H 1.0580 0.5298 0.3624 0.032 Uiso 1 1 calc R U . . .
C1 C 0.90330(18) 0.76228(13) 0.48120(13) 0.0222(4) Uani 1 1 d . . . . .
H1A H 0.9916 0.7529 0.5040 0.027 Uiso 1 1 calc R U . . .
H1B H 0.8771 0.7981 0.5249 0.027 Uiso 1 1 calc R U . . .
C6 C 0.74587(18) 0.83511(13) 0.25646(13) 0.0203(4) Uani 1 1 d . . . . .
C15 C 0.51035(18) 0.53512(13) 0.37461(13) 0.0223(4) Uani 1 1 d . . . . .
C13 C 0.89697(17) 0.58970(13) 0.35570(13) 0.0200(4) Uani 1 1 d . . . . .
C14 C 0.91243(18) 0.60192(13) 0.45309(13) 0.0218(4) Uani 1 1 d . . . . .
H14A H 0.8869 0.5474 0.4772 0.026 Uiso 1 1 calc R U . . .
H14B H 0.9992 0.6115 0.4831 0.026 Uiso 1 1 calc R U . . .
C9 C 0.77164(18) 0.61132(13) 0.21397(13) 0.0211(4) Uani 1 1 d . . . . .
C18 C 0.4374(2) 0.86696(16) 0.46719(17) 0.0355(5) Uani 1 1 d . . . . .
H18A H 0.3529 0.8609 0.4324 0.053 Uiso 1 1 calc R U . . .
H18B H 0.4624 0.9285 0.4666 0.053 Uiso 1 1 calc R U . . .
H18C H 0.4454 0.8486 0.5279 0.053 Uiso 1 1 calc R U . . .
C7 C 0.62868(18) 0.80685(13) 0.19112(14) 0.0242(4) Uani 1 1 d . . . . .
H7A H 0.5620 0.8446 0.1984 0.029 Uiso 1 1 calc R U . . .
H7B H 0.6355 0.8155 0.1307 0.029 Uiso 1 1 calc R U . . .
C2 C 0.87807(17) 0.81301(13) 0.39587(13) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.9612(2) 0.53816(15) 0.23372(16) 0.0316(5) Uani 1 1 d . . . . .
H11 H 1.0187 0.5092 0.2103 0.038 Uiso 1 1 calc R U . . .
Cl2 Cl 0.27569(4) 0.54531(3) 0.11885(3) 0.02605(12) Uani 1 1 d . . . . .
O6 O 0.37608(16) 0.59983(12) 0.16088(15) 0.0510(5) Uani 1 1 d . . . . .
O7 O 0.2819(3) 0.52073(19) 0.03492(16) 0.0857(9) Uani 1 1 d . . . . .
O8 O 0.16637(19) 0.58893(18) 0.1122(2) 0.0842(9) Uani 1 1 d . . . . .
O5 O 0.2811(2) 0.46654(15) 0.16900(16) 0.0751(8) Uani 1 1 d . . . . .
Cl1 Cl 0.28237(4) 0.66572(3) 0.49585(3) 0.02770(13) Uani 1 1 d . . . . .
O3 O 0.34767(18) 0.65886(13) 0.43131(15) 0.0518(5) Uani 1 1 d . . . . .
O1 O 0.35938(18) 0.70173(13) 0.57596(13) 0.0517(5) Uani 1 1 d . . . . .
O4 O 0.18080(15) 0.72321(12) 0.46436(12) 0.0388(4) Uani 1 1 d . . . . .
O2 O 0.24070(15) 0.57986(11) 0.51360(11) 0.0377(4) Uani 1 1 d . . . . .
N7 N 0.8213(2) 0.67473(16) 0.66567(15) 0.0449(5) Uani 1 1 d . . . . .
C20 C 0.6748(3) 0.7453(2) 0.7451(2) 0.0526(7) Uani 1 1 d . . . . .
H20A H 0.5997 0.7618 0.7012 0.079 Uiso 1 1 calc R U . . .
H20B H 0.7118 0.7977 0.7777 0.079 Uiso 1 1 calc R U . . .
H20C H 0.6569 0.7024 0.7861 0.079 Uiso 1 1 calc R U . . .
C19 C 0.7586(2) 0.70633(16) 0.70096(15) 0.0364(6) 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 N4 2.0305(16) . ?
Cu1 N1 2.2968(16) . ?
Cu1 N2 1.9993(17) . ?
Cu1 N5 1.9965(18) . ?
Cu1 N3 2.3121(16) . ?
Cu1 N6 2.0027(18) . ?
N4 C13 1.347(2) . ?
N4 C9 1.337(3) . ?
N1 H1 1.0000 . ?
N1 C1 1.471(3) . ?
N1 C14 1.473(3) . ?
N2 C6 1.337(3) . ?
N2 C2 1.341(2) . ?
N5 C15 1.139(3) . ?
N3 H3 1.0000 . ?
N3 C8 1.470(3) . ?
N3 C7 1.471(3) . ?
N6 C17 1.135(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(3) . ?
C4 C3 1.383(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C17 C18 1.452(3) . ?
C3 H3A 0.9500 . ?
C3 C2 1.385(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.517(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C15 1.455(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.389(3) . ?
C10 C11 1.387(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.386(3) . ?
C12 C11 1.382(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(3) . ?
C6 C7 1.517(3) . ?
C13 C14 1.513(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C11 H11 0.9500 . ?
Cl2 O6 1.4280(17) . ?
Cl2 O7 1.400(2) . ?
Cl2 O8 1.400(2) . ?
Cl2 O5 1.428(2) . ?
Cl1 O3 1.4288(18) . ?
Cl1 O1 1.4388(19) . ?
Cl1 O4 1.4339(17) . ?
Cl1 O2 1.4452(17) . ?
N7 C19 1.134(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.462(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N4 Cu1 N1 78.89(6) . . ?
N4 Cu1 N3 78.42(6) . . ?
N1 Cu1 N3 149.92(6) . . ?
N2 Cu1 N4 85.13(6) . . ?
N2 Cu1 N1 79.71(6) . . ?
N2 Cu1 N3 78.93(6) . . ?
N2 Cu1 N6 90.36(7) . . ?
N5 Cu1 N4 94.78(7) . . ?
N5 Cu1 N1 100.94(6) . . ?
N5 Cu1 N2 179.32(7) . . ?
N5 Cu1 N3 100.40(6) . . ?
N5 Cu1 N6 89.73(7) . . ?
N6 Cu1 N4 175.49(7) . . ?
N6 Cu1 N1 100.44(7) . . ?
N6 Cu1 N3 100.62(7) . . ?
C13 N4 Cu1 118.90(13) . . ?
C9 N4 Cu1 119.94(13) . . ?
C9 N4 C13 120.50(17) . . ?
Cu1 N1 H1 110.3 . . ?
C1 N1 Cu1 105.12(11) . . ?
C1 N1 H1 110.3 . . ?
C1 N1 C14 115.22(16) . . ?
C14 N1 Cu1 105.44(11) . . ?
C14 N1 H1 110.3 . . ?
C6 N2 Cu1 119.34(13) . . ?
C6 N2 C2 120.99(17) . . ?
C2 N2 Cu1 119.18(13) . . ?
C15 N5 Cu1 170.89(17) . . ?
Cu1 N3 H3 110.0 . . ?
C8 N3 Cu1 107.17(11) . . ?
C8 N3 H3 110.0 . . ?
C8 N3 C7 115.45(17) . . ?
C7 N3 Cu1 103.83(11) . . ?
C7 N3 H3 110.0 . . ?
C17 N6 Cu1 177.86(19) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.87(19) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 C4 118.50(19) . . ?
C6 C5 H5 120.7 . . ?
N6 C17 C18 179.3(3) . . ?
C4 C3 H3A 120.6 . . ?
C4 C3 C2 118.88(18) . . ?
C2 C3 H3A 120.6 . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
N3 C8 C9 113.39(16) . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
C9 C10 H10 120.5 . . ?
C11 C10 H10 120.5 . . ?
C11 C10 C9 118.9(2) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C11 C12 C13 118.8(2) . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C2 113.65(15) . . ?
H1A C1 H1B 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N2 C6 C5 121.04(18) . . ?
N2 C6 C7 116.38(17) . . ?
C5 C6 C7 122.56(18) . . ?
N5 C15 C16 178.8(2) . . ?
N4 C13 C12 121.13(19) . . ?
N4 C13 C14 116.49(17) . . ?
C12 C13 C14 122.37(18) . . ?
N1 C14 C13 112.99(16) . . ?
N1 C14 H14A 109.0 . . ?
N1 C14 H14B 109.0 . . ?
C13 C14 H14A 109.0 . . ?
C13 C14 H14B 109.0 . . ?
H14A C14 H14B 107.8 . . ?
N4 C9 C8 117.57(18) . . ?
N4 C9 C10 120.91(19) . . ?
C10 C9 C8 121.52(18) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C7 C6 112.39(16) . . ?
N3 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
N2 C2 C3 120.70(18) . . ?
N2 C2 C1 116.88(17) . . ?
C3 C2 C1 122.41(17) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.6(2) . . ?
C12 C11 H11 120.2 . . ?
O6 Cl2 O5 108.83(12) . . ?
O7 Cl2 O6 110.47(16) . . ?
O7 Cl2 O5 107.27(18) . . ?
O8 Cl2 O6 110.74(14) . . ?
O8 Cl2 O7 109.6(2) . . ?
O8 Cl2 O5 109.88(18) . . ?
O3 Cl1 O1 109.86(13) . . ?
O3 Cl1 O4 109.59(11) . . ?
O3 Cl1 O2 109.94(12) . . ?
O1 Cl1 O2 109.23(11) . . ?
O4 Cl1 O1 108.55(12) . . ?
O4 Cl1 O2 109.65(11) . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
N7 C19 C20 178.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N4 C13 C12 -172.75(15) . . . . ?
Cu1 N4 C13 C14 8.6(2) . . . . ?
Cu1 N4 C9 C8 -6.0(2) . . . . ?
Cu1 N4 C9 C10 174.38(15) . . . . ?
Cu1 N1 C1 C2 -24.50(18) . . . . ?
Cu1 N1 C14 C13 28.46(18) . . . . ?
Cu1 N2 C6 C5 -173.87(15) . . . . ?
Cu1 N2 C6 C7 7.5(2) . . . . ?
Cu1 N2 C2 C3 173.13(15) . . . . ?
Cu1 N2 C2 C1 -8.3(2) . . . . ?
Cu1 N3 C8 C9 -19.84(19) . . . . ?
Cu1 N3 C7 C6 31.53(19) . . . . ?
N4 C13 C14 N1 -26.8(2) . . . . ?
N1 C1 C2 N2 23.8(2) . . . . ?
N1 C1 C2 C3 -157.62(18) . . . . ?
N2 C6 C7 N3 -28.9(3) . . . . ?
N3 C8 C9 N4 18.6(3) . . . . ?
N3 C8 C9 C10 -161.77(19) . . . . ?
C4 C5 C6 N2 1.3(3) . . . . ?
C4 C5 C6 C7 179.79(19) . . . . ?
C4 C3 C2 N2 0.2(3) . . . . ?
C4 C3 C2 C1 -178.29(19) . . . . ?
C5 C4 C3 C2 -0.9(3) . . . . ?
C5 C6 C7 N3 152.53(19) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C8 N3 C7 C6 -85.5(2) . . . . ?
C12 C13 C14 N1 154.57(19) . . . . ?
C1 N1 C14 C13 -87.0(2) . . . . ?
C6 N2 C2 C3 1.2(3) . . . . ?
C6 N2 C2 C1 179.79(17) . . . . ?
C13 N4 C9 C8 -176.57(17) . . . . ?
C13 N4 C9 C10 3.8(3) . . . . ?
C13 C12 C11 C10 1.8(3) . . . . ?
C14 N1 C1 C2 91.11(19) . . . . ?
C9 N4 C13 C12 -2.1(3) . . . . ?
C9 N4 C13 C14 179.20(17) . . . . ?
C9 C10 C11 C12 -0.1(3) . . . . ?
C7 N3 C8 C9 95.3(2) . . . . ?
C2 N2 C6 C5 -2.0(3) . . . . ?
C2 N2 C6 C7 179.43(18) . . . . ?
C11 C10 C9 N4 -2.7(3) . . . . ?
C11 C10 C9 C8 177.7(2) . . . . ?
C11 C12 C13 N4 -0.7(3) . . . . ?
C11 C12 C13 C14 177.9(2) . . . . ?

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

data_cu(i)_tmpanh
_database_code_depnum_ccdc_archive 'CCDC 2500761'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H21 Cu N5, F6 P'
_chemical_formula_sum            'C20 H21 Cu F6 N5 P'
_chemical_formula_weight         539.93
_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'
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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.9276(15)
_cell_length_b                   15.221(3)
_cell_length_c                   18.967(4)
_cell_angle_alpha                90
_cell_angle_beta                 90.160(3)
_cell_angle_gamma                90
_cell_volume                     2288.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4358
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      20.966
_cell_measurement_theta_min      2.147
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.701
_exptl_absorpt_coefficient_mu    1.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1342 before and 0.0588 after correction. The Ratio of minimum to maximum transmission is 0.8140. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0550
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.937
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18539
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.937
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.467
_diffrn_reflns_theta_min         1.074
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.937
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3319
_reflns_number_total             4917
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.383
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0888
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0677P)²+0.7492P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1392
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.7463(15)
 0.2537(15)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
3.a Ternary CH refined with riding coordinates:
 N3(H3)
3.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20)
;
_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 0.61656(8) 0.60389(3) 0.26383(3) 0.05386(18) Uani 1 1 d . . . . .
N1 N 0.6762(5) 0.5141(2) 0.1620(2) 0.0551(10) Uani 1 1 d . . . . .
N2 N 0.6291(5) 0.4752(2) 0.30496(19) 0.0497(9) Uani 1 1 d . . . . .
N3 N 0.6692(6) 0.6303(3) 0.3789(2) 0.0606(11) Uani 1 1 d . . . . .
H3 H 0.602520 0.680576 0.394990 0.073 Uiso 1 1 calc R . . . .
N4 N 0.8790(5) 0.5948(2) 0.2668(2) 0.0572(9) Uani 1 1 d . . . . .
N5 N 0.4536(5) 0.6515(2) 0.1971(2) 0.0535(9) Uani 1 1 d . . . . .
C1 C 0.6479(8) 0.4252(3) 0.1839(3) 0.0685(15) Uani 1 1 d . . . . .
H1A H 0.723873 0.387051 0.158103 0.082 Uiso 1 1 calc R . . . .
H1B H 0.533515 0.408645 0.171365 0.082 Uiso 1 1 calc R . . . .
C2 C 0.6729(6) 0.4095(3) 0.2618(3) 0.0575(12) Uani 1 1 d . . . . .
C3 C 0.7371(8) 0.3327(3) 0.2891(3) 0.0741(16) Uani 1 1 d . . . . .
H3A H 0.767171 0.287191 0.258897 0.089 Uiso 1 1 calc R . . . .
C4 C 0.7568(9) 0.3230(4) 0.3600(4) 0.090(2) Uani 1 1 d . . . . .
H4 H 0.795811 0.270380 0.378881 0.108 Uiso 1 1 calc R . . . .
C5 C 0.7182(8) 0.3922(3) 0.4029(3) 0.0766(17) Uani 1 1 d . . . . .
H5 H 0.733752 0.387748 0.451389 0.092 Uiso 1 1 calc R . . . .
C6 C 0.6556(6) 0.4689(3) 0.3737(3) 0.0576(12) Uani 1 1 d . . . . .
C7 C 0.6164(9) 0.5503(4) 0.4163(3) 0.0736(15) Uani 1 1 d . . . . .
H7A H 0.496138 0.552999 0.425342 0.088 Uiso 1 1 calc R . . . .
H7B H 0.674284 0.547139 0.461363 0.088 Uiso 1 1 calc R . . . .
C8 C 0.8498(7) 0.6506(4) 0.3839(3) 0.0729(15) Uani 1 1 d . . . . .
H8A H 0.889951 0.636055 0.430837 0.087 Uiso 1 1 calc R . . . .
H8B H 0.866079 0.713190 0.376902 0.087 Uiso 1 1 calc R . . . .
C9 C 0.9514(7) 0.6013(3) 0.3307(3) 0.0615(13) Uani 1 1 d . . . . .
C10 C 1.1022(8) 0.5632(4) 0.3452(4) 0.0846(17) Uani 1 1 d . . . . .
H10 H 1.152543 0.570704 0.389129 0.102 Uiso 1 1 calc R . . . .
C11 C 1.1810(8) 0.5126(5) 0.2938(5) 0.095(2) Uani 1 1 d . . . . .
H11 H 1.283712 0.485359 0.302839 0.115 Uiso 1 1 calc R . . . .
C12 C 1.1037(7) 0.5041(4) 0.2297(4) 0.0868(19) Uani 1 1 d . . . . .
H12 H 1.154218 0.471040 0.194283 0.104 Uiso 1 1 calc R . . . .
C13 C 0.9515(6) 0.5444(4) 0.2176(3) 0.0659(14) Uani 1 1 d . . . . .
C14 C 0.8533(7) 0.5358(4) 0.1495(3) 0.0766(16) Uani 1 1 d . . . . .
H14A H 0.859917 0.590663 0.123635 0.092 Uiso 1 1 calc R . . . .
H14B H 0.904014 0.490266 0.120708 0.092 Uiso 1 1 calc R . . . .
C15 C 0.5623(9) 0.5470(4) 0.1082(3) 0.0760(16) Uani 1 1 d . . . . .
H15A H 0.497443 0.498003 0.089881 0.091 Uiso 1 1 calc R . . . .
H15B H 0.629225 0.570122 0.069677 0.091 Uiso 1 1 calc R . . . .
C16 C 0.4416(6) 0.6172(3) 0.1316(3) 0.0578(12) Uani 1 1 d . . . . .
C17 C 0.3220(8) 0.6473(5) 0.0846(3) 0.0839(17) Uani 1 1 d . . . . .
H17 H 0.315922 0.623821 0.039365 0.101 Uiso 1 1 calc R . . . .
C18 C 0.2115(10) 0.7126(6) 0.1048(4) 0.110(2) Uani 1 1 d . . . . .
H18 H 0.130181 0.733018 0.073387 0.132 Uiso 1 1 calc R . . . .
C19 C 0.2218(9) 0.7466(5) 0.1705(4) 0.097(2) Uani 1 1 d . . . . .
H19 H 0.147818 0.790460 0.184985 0.117 Uiso 1 1 calc R . . . .
C20 C 0.3454(7) 0.7148(3) 0.2161(3) 0.0681(14) Uani 1 1 d . . . . .
H20 H 0.353113 0.738252 0.261303 0.082 Uiso 1 1 calc R . . . .
P1 P 0.19802(19) 0.30941(8) 0.06439(7) 0.0605(3) Uani 1 1 d . . . . .
F1 F 0.1835(6) 0.2068(2) 0.0699(3) 0.1184(15) Uani 1 1 d . . . . .
F2 F 0.1284(9) 0.3075(3) -0.0106(2) 0.157(2) Uani 1 1 d . . . . .
F3 F 0.2140(7) 0.4114(2) 0.0608(3) 0.1246(16) Uani 1 1 d . . . . .
F4 F 0.2888(9) 0.3089(4) 0.1379(2) 0.168(2) Uani 1 1 d . . . . .
F5 F 0.3756(6) 0.3001(4) 0.0304(3) 0.148(2) Uani 1 1 d . . . . .
F6 F 0.0264(6) 0.3159(3) 0.1025(3) 0.146(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.414(4) . ?
Cu1 N2 2.110(3) . ?
Cu1 N3 2.257(4) . ?
Cu1 N4 2.086(4) . ?
Cu1 N5 1.947(4) . ?
N1 C1 1.434(6) . ?
N1 C14 1.463(7) . ?
N1 C15 1.449(7) . ?
N2 C2 1.339(6) . ?
N2 C6 1.323(6) . ?
N3 C7 1.470(7) . ?
N3 C8 1.468(7) . ?
N4 C9 1.344(7) . ?
N4 C13 1.339(6) . ?
N5 C16 1.350(6) . ?
N5 C20 1.340(6) . ?
C1 C2 1.509(8) . ?
C2 C3 1.375(7) . ?
C3 C4 1.363(9) . ?
C4 C5 1.365(9) . ?
C5 C6 1.384(7) . ?
C6 C7 1.512(7) . ?
C8 C9 1.495(8) . ?
C9 C10 1.356(8) . ?
C10 C11 1.391(9) . ?
C11 C12 1.366(9) . ?
C12 C13 1.372(8) . ?
C13 C14 1.512(8) . ?
C15 C16 1.502(8) . ?
C16 C17 1.379(8) . ?
C17 C18 1.379(10) . ?
C18 C19 1.353(10) . ?
C19 C20 1.392(8) . ?
P1 F1 1.570(4) . ?
P1 F2 1.525(4) . ?
P1 F3 1.559(4) . ?
P1 F4 1.567(5) . ?
P1 F5 1.557(5) . ?
P1 F6 1.546(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 76.20(13) . . ?
N2 Cu1 N3 78.41(14) . . ?
N3 Cu1 N1 146.98(14) . . ?
N4 Cu1 N1 77.68(15) . . ?
N4 Cu1 N2 83.25(14) . . ?
N4 Cu1 N3 78.69(16) . . ?
N5 Cu1 N1 79.71(15) . . ?
N5 Cu1 N2 128.07(16) . . ?
N5 Cu1 N3 133.11(15) . . ?
N5 Cu1 N4 134.63(16) . . ?
C1 N1 Cu1 105.7(3) . . ?
C1 N1 C14 114.3(4) . . ?
C1 N1 C15 115.7(4) . . ?
C14 N1 Cu1 101.1(3) . . ?
C15 N1 Cu1 104.2(3) . . ?
C15 N1 C14 113.9(5) . . ?
C2 N2 Cu1 118.6(3) . . ?
C6 N2 Cu1 116.0(3) . . ?
C6 N2 C2 120.5(4) . . ?
C7 N3 Cu1 105.5(3) . . ?
C8 N3 Cu1 106.1(3) . . ?
C8 N3 C7 115.0(4) . . ?
C9 N4 Cu1 116.3(3) . . ?
C13 N4 Cu1 116.7(3) . . ?
C13 N4 C9 119.2(4) . . ?
C16 N5 Cu1 119.9(3) . . ?
C20 N5 Cu1 121.1(3) . . ?
C20 N5 C16 118.9(4) . . ?
N1 C1 C2 114.4(4) . . ?
N2 C2 C1 116.5(4) . . ?
N2 C2 C3 120.1(5) . . ?
C3 C2 C1 123.3(5) . . ?
C4 C3 C2 120.3(5) . . ?
C3 C4 C5 118.7(5) . . ?
C4 C5 C6 119.5(6) . . ?
N2 C6 C5 120.8(5) . . ?
N2 C6 C7 115.8(4) . . ?
C5 C6 C7 123.5(5) . . ?
N3 C7 C6 111.1(4) . . ?
N3 C8 C9 112.2(4) . . ?
N4 C9 C8 114.6(4) . . ?
N4 C9 C10 121.7(5) . . ?
C10 C9 C8 123.7(5) . . ?
C9 C10 C11 119.4(6) . . ?
C12 C11 C10 118.4(6) . . ?
C11 C12 C13 119.8(6) . . ?
N4 C13 C12 121.3(6) . . ?
N4 C13 C14 115.1(5) . . ?
C12 C13 C14 123.7(5) . . ?
N1 C14 C13 111.9(4) . . ?
N1 C15 C16 115.7(4) . . ?
N5 C16 C15 120.3(4) . . ?
N5 C16 C17 120.8(5) . . ?
C17 C16 C15 118.9(5) . . ?
C16 C17 C18 119.7(6) . . ?
C19 C18 C17 119.7(6) . . ?
C18 C19 C20 118.7(6) . . ?
N5 C20 C19 122.2(6) . . ?
F2 P1 F1 90.9(3) . . ?
F2 P1 F3 90.4(3) . . ?
F2 P1 F4 173.7(4) . . ?
F2 P1 F5 86.4(4) . . ?
F2 P1 F6 97.0(4) . . ?
F3 P1 F1 178.7(3) . . ?
F3 P1 F4 90.4(3) . . ?
F4 P1 F1 88.3(3) . . ?
F5 P1 F1 90.2(3) . . ?
F5 P1 F3 89.9(3) . . ?
F5 P1 F4 87.4(4) . . ?
F6 P1 F1 88.2(2) . . ?
F6 P1 F3 91.7(3) . . ?
F6 P1 F4 89.2(4) . . ?
F6 P1 F5 176.3(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.7463(15)
2 0.2537(15)

####################################################################### 
# 
# 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_10cu-6_auto
_database_code_depnum_ccdc_archive 'CCDC 2500762'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-08-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 Cu N6, 2(Cl O4), 0.4[C4H10O]'
_chemical_formula_sum            'C22 H24 Cl2 Cu N6 O8'
_chemical_formula_weight         634.91
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Cu'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.17723(12)
_cell_length_b                   15.9049(2)
_cell_length_c                   15.34608(19)
_cell_angle_alpha                90
_cell_angle_beta                 95.2960(11)
_cell_angle_gamma                90
_cell_volume                     2716.47(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    16468
_cell_measurement_temperature    120.1(3)
_cell_measurement_theta_max      76.5120
_cell_measurement_theta_min      2.8440
_shelx_estimated_absorpt_T_max   0.576
_shelx_estimated_absorpt_T_min   0.370
_exptl_absorpt_coefficient_mu    3.448
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.35075
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.143a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18295
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.737
_diffrn_reflns_theta_min         4.012
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.1(3)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     35.00  65.00   0.50    0.05    --  103.74 -57.00 150.00   60
  2  ω     37.00  64.00   0.50    0.05    --  103.74 -57.00 -90.00   54
  3  ω     42.00  68.00   0.50    0.05    --  103.74 -57.00-120.00   52
  4  ω     40.00  92.00   0.50    0.05    --  103.74 -71.00-147.00  104
  5  ω    -22.00  48.00   0.50    0.05    --   48.32 -71.00-147.00  140
  6  ω    106.00 168.00   0.50    0.05    --  103.74  38.00 -90.00  124
  7  ω    151.00 176.00   0.50    0.05    --  103.74  71.00 -16.00   50
  8  ω     88.00 169.00   0.50    0.05    --  103.74 125.00 -90.00  162
  9  ω     65.00 110.00   0.50    0.05    --   48.32  71.00 -16.00   90
 10  ω     34.00  60.00   0.50    0.05    --   48.32  71.00 -16.00   52
 11  ω     -7.00  24.00   0.50    0.05    --  -48.32  71.00 -16.00   62
 12  ω    -12.00  13.00   0.50    0.05    --  -48.32  19.00 -30.00   50
 13  ω    -20.00  20.00   0.50    0.05    --  -48.32  19.00   0.00   80
 14  ω    -19.00  23.00   0.50    0.05    --  -48.32  19.00 150.00   84
 15  ω    -81.00 -34.00   0.50    0.05    -- -103.74  71.00 -16.00   94
 16  ω    -62.00 -37.00   0.50    0.05    -- -103.74  57.00-150.00   50
 17  ω    -61.00 -35.00   0.50    0.05    -- -103.74  57.00 -90.00   52
 18  ω    -62.00 -37.00   0.50    0.05    -- -103.74  57.00 -60.00   50
 19  ω    -62.00 -37.00   0.50    0.05    -- -103.74  57.00  60.00   50
 20  ω    -62.00 -37.00   0.50    0.05    -- -103.74  57.00  90.00   50
 21  ω   -173.00-105.00   0.50    0.05    -- -103.74 -38.00  90.00  136
 22  ω   -171.00 -81.00   0.50    0.05    -- -103.74-125.00   0.00  180
 23  ω    -99.00 -74.00   0.50    0.05    --  -48.32 -71.00-147.00   50
 24  ω   -166.00 -85.00   0.50    0.05    -- -103.74 -71.00-147.00  162
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0471239000
_diffrn_orient_matrix_UB_12      0.0101123000
_diffrn_orient_matrix_UB_13      0.0905961000
_diffrn_orient_matrix_UB_21      -0.0829263000
_diffrn_orient_matrix_UB_22      -0.0766631000
_diffrn_orient_matrix_UB_23      -0.0186739000
_diffrn_orient_matrix_UB_31      0.1003639000
_diffrn_orient_matrix_UB_32      -0.0583543000
_diffrn_orient_matrix_UB_33      0.0400093000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'PhotonJet R (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5325
_reflns_number_total             5515
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.143a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5515
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0444
_refine_ls_R_factor_gt           0.0434
_refine_ls_restrained_S_all      1.049
_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)+(0.0734P)²+2.5745P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_refine_ls_wR_factor_ref         0.1195
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 N3(H3A)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B), C15(H15A,H15B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C17(H17), C18(H18),
 C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.56885(19) 0.28000(14) 0.06194(14) 0.0222(4) Uani 1 1 d . . . . .
H1A H 0.5619 0.3418 0.0555 0.027 Uiso 1 1 calc R U . . .
H1B H 0.4875 0.2558 0.0491 0.027 Uiso 1 1 calc R U . . .
C2 C 0.64924(19) 0.24706(13) -0.00434(13) 0.0206(4) Uani 1 1 d . . . . .
C3 C 0.6422(2) 0.27836(16) -0.08908(15) 0.0292(5) Uani 1 1 d . . . . .
H3 H 0.5862 0.3213 -0.1072 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7186(2) 0.24549(17) -0.14675(16) 0.0336(5) Uani 1 1 d . . . . .
H4 H 0.7140 0.2648 -0.2055 0.040 Uiso 1 1 calc R U . . .
C5 C 0.8015(2) 0.18460(15) -0.11850(15) 0.0302(5) Uani 1 1 d . . . . .
H5 H 0.8559 0.1630 -0.1569 0.036 Uiso 1 1 calc R U . . .
C6 C 0.8039(2) 0.15547(13) -0.03316(14) 0.0218(4) Uani 1 1 d . . . . .
C7 C 0.8903(2) 0.08821(14) 0.00248(15) 0.0245(4) Uani 1 1 d . . . . .
H7A H 0.8582 0.0324 -0.0163 0.029 Uiso 1 1 calc R U . . .
H7B H 0.9681 0.0959 -0.0226 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0114(2) 0.14439(14) 0.13288(16) 0.0255(5) Uani 1 1 d . . . . .
H8A H 1.0735 0.1445 0.0908 0.031 Uiso 1 1 calc R U . . .
H8B H 1.0481 0.1204 0.1886 0.031 Uiso 1 1 calc R U . . .
C9 C 0.97357(19) 0.23446(14) 0.14863(13) 0.0215(4) Uani 1 1 d . . . . .
C10 C 1.0514(2) 0.30190(15) 0.14754(15) 0.0267(5) Uani 1 1 d . . . . .
H10 H 1.1322 0.2938 0.1348 0.032 Uiso 1 1 calc R U . . .
C11 C 1.0093(2) 0.38180(16) 0.16540(16) 0.0303(5) Uani 1 1 d . . . . .
H11 H 1.0616 0.4289 0.1664 0.036 Uiso 1 1 calc R U . . .
C12 C 0.8896(2) 0.39212(15) 0.18181(15) 0.0277(5) Uani 1 1 d . . . . .
H12 H 0.8593 0.4464 0.1933 0.033 Uiso 1 1 calc R U . . .
C13 C 0.81563(19) 0.32275(13) 0.18121(13) 0.0205(4) Uani 1 1 d . . . . .
C14 C 0.68391(19) 0.32738(14) 0.19864(14) 0.0229(4) Uani 1 1 d . . . . .
H14A H 0.6775 0.3228 0.2624 0.027 Uiso 1 1 calc R U . . .
H14B H 0.6508 0.3826 0.1789 0.027 Uiso 1 1 calc R U . . .
C15 C 0.51893(19) 0.22217(14) 0.20162(14) 0.0228(4) Uani 1 1 d . . . . .
H15A H 0.4439 0.2553 0.1914 0.027 Uiso 1 1 calc R U . . .
H15B H 0.5447 0.2234 0.2651 0.027 Uiso 1 1 calc R U . . .
C16 C 0.49513(19) 0.13195(14) 0.17273(13) 0.0204(4) Uani 1 1 d . . . . .
C17 C 0.3842(2) 0.09421(15) 0.17748(15) 0.0263(5) Uani 1 1 d . . . . .
H17 H 0.3196 0.1253 0.1977 0.032 Uiso 1 1 calc R U . . .
C18 C 0.3679(2) 0.01112(16) 0.15264(16) 0.0286(5) Uani 1 1 d . . . . .
H18 H 0.2926 -0.0156 0.1568 0.034 Uiso 1 1 calc R U . . .
C19 C 0.4620(2) -0.03266(15) 0.12164(15) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.4520 -0.0894 0.1032 0.033 Uiso 1 1 calc R U . . .
C20 C 0.5709(2) 0.00782(14) 0.11806(14) 0.0234(4) Uani 1 1 d . . . . .
H20 H 0.6359 -0.0220 0.0970 0.028 Uiso 1 1 calc R U . . .
C21 C 0.7914(2) 0.09966(14) 0.35143(15) 0.0266(5) Uani 1 1 d . . . . .
C22 C 0.8064(3) 0.08059(17) 0.44466(16) 0.0395(6) Uani 1 1 d . . . . .
H22A H 0.7483 0.0374 0.4580 0.059 Uiso 1 1 calc R U . . .
H22B H 0.7929 0.1316 0.4782 0.059 Uiso 1 1 calc R U . . .
H22C H 0.8882 0.0599 0.4605 0.059 Uiso 1 1 calc R U . . .
Cu1 Cu 0.74368(3) 0.15052(2) 0.15060(2) 0.01759(11) Uani 1 1 d . . . . .
N1 N 0.61236(15) 0.26019(11) 0.15326(11) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.72629(16) 0.18538(11) 0.02104(11) 0.0184(3) Uani 1 1 d . . . . .
N3 N 0.91071(16) 0.08999(11) 0.09846(12) 0.0228(4) Uani 1 1 d . . . . .
H3A H 0.9224 0.0316 0.1219 0.027 Uiso 1 1 calc R U . . .
N4 N 0.85909(16) 0.24560(11) 0.16617(11) 0.0199(3) Uani 1 1 d . . . . .
N5 N 0.77801(17) 0.11328(12) 0.27866(12) 0.0252(4) Uani 1 1 d . . . . .
N6 N 0.58756(16) 0.08870(11) 0.14372(11) 0.0196(3) Uani 1 1 d . . . . .
Cl1 Cl 0.73917(4) 0.31318(3) 0.45445(3) 0.02443(14) Uani 1 1 d . . . . .
O1 O 0.84022(17) 0.30627(12) 0.40327(13) 0.0376(4) Uani 1 1 d . . . . .
O2 O 0.70559(18) 0.40004(12) 0.46158(15) 0.0420(5) Uani 1 1 d . . . . .
O3 O 0.77052(16) 0.27938(13) 0.54022(11) 0.0352(4) Uani 1 1 d . . . . .
O4 O 0.63907(17) 0.26660(13) 0.41378(12) 0.0402(4) Uani 1 1 d . . . . .
Cl2 Cl 1.10465(4) -0.02973(3) 0.30830(3) 0.02128(13) Uani 1 1 d . . . . .
O5 O 1.17605(19) 0.04461(12) 0.30169(13) 0.0415(5) Uani 1 1 d . . . . .
O6 O 1.02668(18) -0.01721(15) 0.37655(12) 0.0437(5) Uani 1 1 d . . . . .
O7 O 1.18010(19) -0.10093(13) 0.32929(15) 0.0466(5) Uani 1 1 d . . . . .
O8 O 1.03372(17) -0.04424(11) 0.22636(11) 0.0326(4) 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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(3) . ?
C1 N1 1.475(3) . ?
C2 C3 1.388(3) . ?
C2 N2 1.339(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.382(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.387(3) . ?
C6 C7 1.510(3) . ?
C6 N2 1.343(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N3 1.470(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.519(3) . ?
C8 N3 1.478(3) . ?
C9 C10 1.382(3) . ?
C9 N4 1.343(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.393(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 C14 1.522(3) . ?
C13 N4 1.347(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 N1 1.471(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.518(3) . ?
C15 N1 1.466(3) . ?
C16 C17 1.386(3) . ?
C16 N6 1.350(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.383(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C20 N6 1.353(3) . ?
C21 C22 1.457(3) . ?
C21 N5 1.134(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
Cu1 N1 2.2825(17) . ?
Cu1 N2 2.0559(17) . ?
Cu1 N3 2.3083(18) . ?
Cu1 N4 1.9877(19) . ?
Cu1 N5 2.0545(19) . ?
Cu1 N6 1.9973(18) . ?
N3 H3A 1.0000 . ?
Cl1 O1 1.4382(18) . ?
Cl1 O2 1.4383(19) . ?
Cl1 O3 1.4350(18) . ?
Cl1 O4 1.4358(18) . ?
Cl2 O5 1.4353(18) . ?
Cl2 O6 1.4370(18) . ?
Cl2 O7 1.4308(19) . ?
Cl2 O8 1.4418(17) . ?

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 107.7 . . ?
C2 C1 H1A 108.8 . . ?
C2 C1 H1B 108.8 . . ?
N1 C1 H1A 108.8 . . ?
N1 C1 H1B 108.8 . . ?
N1 C1 C2 113.65(17) . . ?
C3 C2 C1 121.3(2) . . ?
N2 C2 C1 117.66(18) . . ?
N2 C2 C3 121.0(2) . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(2) . . ?
C4 C3 H3 120.8 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 122.3(2) . . ?
N2 C6 C5 120.6(2) . . ?
N2 C6 C7 117.06(19) . . ?
C6 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
N3 C7 C6 112.59(17) . . ?
N3 C7 H7A 109.1 . . ?
N3 C7 H7B 109.1 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 H8A 108.9 . . ?
C9 C8 H8B 108.9 . . ?
N3 C8 H8A 108.9 . . ?
N3 C8 H8B 108.9 . . ?
N3 C8 C9 113.24(18) . . ?
C10 C9 C8 123.0(2) . . ?
N4 C9 C8 116.15(19) . . ?
N4 C9 C10 120.8(2) . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.8(2) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.3 . . ?
C10 C11 C12 119.4(2) . . ?
C12 C11 H11 120.3 . . ?
C11 C12 H12 120.3 . . ?
C13 C12 C11 119.3(2) . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 123.3(2) . . ?
N4 C13 C12 120.3(2) . . ?
N4 C13 C14 116.36(19) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
N1 C14 C13 111.97(17) . . ?
N1 C14 H14A 109.2 . . ?
N1 C14 H14B 109.2 . . ?
H15A C15 H15B 108.1 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 C16 110.85(16) . . ?
C17 C16 C15 121.85(19) . . ?
N6 C16 C15 117.33(18) . . ?
N6 C16 C17 120.8(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.4(2) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 120.7 . . ?
C18 C19 C20 118.7(2) . . ?
C20 C19 H19 120.7 . . ?
C19 C20 H20 119.0 . . ?
N6 C20 C19 122.0(2) . . ?
N6 C20 H20 119.0 . . ?
N5 C21 C22 178.6(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 Cu1 N3 150.11(6) . . ?
N2 Cu1 N1 78.91(6) . . ?
N2 Cu1 N3 77.56(7) . . ?
N4 Cu1 N1 80.08(7) . . ?
N4 Cu1 N2 85.04(7) . . ?
N4 Cu1 N3 79.77(7) . . ?
N4 Cu1 N5 92.43(7) . . ?
N4 Cu1 N6 159.24(7) . . ?
N5 Cu1 N1 105.47(7) . . ?
N5 Cu1 N2 174.52(7) . . ?
N5 Cu1 N3 97.22(7) . . ?
N6 Cu1 N1 79.46(7) . . ?
N6 Cu1 N2 94.45(7) . . ?
N6 Cu1 N3 120.46(7) . . ?
N6 Cu1 N5 89.64(7) . . ?
C1 N1 Cu1 107.60(12) . . ?
C14 N1 C1 114.33(17) . . ?
C14 N1 Cu1 103.96(12) . . ?
C15 N1 C1 112.42(17) . . ?
C15 N1 C14 116.20(16) . . ?
C15 N1 Cu1 100.55(12) . . ?
C2 N2 C6 120.93(18) . . ?
C2 N2 Cu1 118.66(14) . . ?
C6 N2 Cu1 119.64(15) . . ?
C7 N3 C8 114.32(18) . . ?
C7 N3 Cu1 107.45(13) . . ?
C7 N3 H3A 110.2 . . ?
C8 N3 Cu1 104.22(13) . . ?
C8 N3 H3A 110.2 . . ?
Cu1 N3 H3A 110.2 . . ?
C9 N4 C13 121.30(19) . . ?
C9 N4 Cu1 119.68(15) . . ?
C13 N4 Cu1 118.24(14) . . ?
C21 N5 Cu1 173.34(19) . . ?
C16 N6 C20 119.41(19) . . ?
C16 N6 Cu1 115.02(14) . . ?
C20 N6 Cu1 125.43(15) . . ?
O1 Cl1 O2 109.79(11) . . ?
O3 Cl1 O1 109.55(11) . . ?
O3 Cl1 O2 109.48(12) . . ?
O3 Cl1 O4 108.66(12) . . ?
O4 Cl1 O1 110.05(12) . . ?
O4 Cl1 O2 109.29(13) . . ?
O5 Cl2 O6 108.41(13) . . ?
O5 Cl2 O8 109.57(11) . . ?
O6 Cl2 O8 109.65(12) . . ?
O7 Cl2 O5 110.36(13) . . ?
O7 Cl2 O6 109.27(14) . . ?
O7 Cl2 O8 109.57(11) . . ?

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 179.9(2) . . . . ?
C1 C2 N2 C6 -177.19(19) . . . . ?
C1 C2 N2 Cu1 -7.2(2) . . . . ?
C2 C1 N1 C14 95.1(2) . . . . ?
C2 C1 N1 C15 -129.62(19) . . . . ?
C2 C1 N1 Cu1 -19.8(2) . . . . ?
C2 C3 C4 C5 -1.7(4) . . . . ?
C3 C2 N2 C6 4.0(3) . . . . ?
C3 C2 N2 Cu1 173.94(17) . . . . ?
C3 C4 C5 C6 2.0(4) . . . . ?
C4 C5 C6 C7 179.1(2) . . . . ?
C4 C5 C6 N2 0.6(3) . . . . ?
C5 C6 C7 N3 157.7(2) . . . . ?
C5 C6 N2 C2 -3.6(3) . . . . ?
C5 C6 N2 Cu1 -173.47(17) . . . . ?
C6 C7 N3 C8 -89.8(2) . . . . ?
C6 C7 N3 Cu1 25.3(2) . . . . ?
C7 C6 N2 C2 177.77(19) . . . . ?
C7 C6 N2 Cu1 7.9(2) . . . . ?
C8 C9 C10 C11 -178.0(2) . . . . ?
C8 C9 N4 C13 -179.99(19) . . . . ?
C8 C9 N4 Cu1 -10.3(2) . . . . ?
C9 C8 N3 C7 89.7(2) . . . . ?
C9 C8 N3 Cu1 -27.3(2) . . . . ?
C9 C10 C11 C12 -1.5(4) . . . . ?
C10 C9 N4 C13 1.6(3) . . . . ?
C10 C9 N4 Cu1 171.28(16) . . . . ?
C10 C11 C12 C13 0.9(4) . . . . ?
C11 C12 C13 C14 179.8(2) . . . . ?
C11 C12 C13 N4 1.0(3) . . . . ?
C12 C13 C14 N1 151.2(2) . . . . ?
C12 C13 N4 C9 -2.2(3) . . . . ?
C12 C13 N4 Cu1 -172.06(16) . . . . ?
C13 C14 N1 C1 -85.2(2) . . . . ?
C13 C14 N1 C15 141.30(18) . . . . ?
C13 C14 N1 Cu1 31.86(19) . . . . ?
C14 C13 N4 C9 178.88(18) . . . . ?
C14 C13 N4 Cu1 9.0(2) . . . . ?
C15 C16 C17 C18 -178.2(2) . . . . ?
C15 C16 N6 C20 179.38(19) . . . . ?
C15 C16 N6 Cu1 3.3(2) . . . . ?
C16 C15 N1 C1 73.5(2) . . . . ?
C16 C15 N1 C14 -152.06(18) . . . . ?
C16 C15 N1 Cu1 -40.64(18) . . . . ?
C16 C17 C18 C19 -1.3(4) . . . . ?
C17 C16 N6 C20 0.8(3) . . . . ?
C17 C16 N6 Cu1 -175.28(17) . . . . ?
C17 C18 C19 C20 1.3(3) . . . . ?
C18 C19 C20 N6 -0.2(3) . . . . ?
C19 C20 N6 C16 -0.9(3) . . . . ?
C19 C20 N6 Cu1 174.77(17) . . . . ?
N1 C1 C2 C3 -162.0(2) . . . . ?
N1 C1 C2 N2 19.2(3) . . . . ?
N1 C15 C16 C17 -151.9(2) . . . . ?
N1 C15 C16 N6 29.5(3) . . . . ?
N2 C2 C3 C4 -1.3(3) . . . . ?
N2 C6 C7 N3 -23.7(3) . . . . ?
N3 C8 C9 C10 -154.3(2) . . . . ?
N3 C8 C9 N4 27.3(3) . . . . ?
N4 C9 C10 C11 0.3(3) . . . . ?
N4 C13 C14 N1 -30.0(3) . . . . ?
N6 C16 C17 C18 0.3(3) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 74 electrons were 
found in a volume of 228Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.4[C4H10O] per Asymmetric Unit 
which account for 67 electrons 
per unit cell.
;
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 0.500 1.000 113.7 37.3 '0.8 C4H10O'
2 0.500 0.000 0.500 113.7 37.3 '0.8 C4H10O'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.262
_oxdiff_exptl_absorpt_empirical_full_min 0.513
####################################################################### 
# 
# 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_cu(i)_bmpanh
_database_code_depnum_ccdc_archive 'CCDC 2500763'
loop_
_audit_author_name
_audit_author_address
'Lianke Wang'
;Anhui University
China
;
_audit_update_record             
;
2025-11-06 deposited with the CCDC.	2026-02-11 downloaded from the CCDC.
;
_audit_creation_date             2025-11-06
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H19 Cu N5, F6 P'
_chemical_formula_sum            'C16 H19 Cu F6 N5 P'
_chemical_formula_weight         489.87
_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'
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'
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      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   12.198(12)
_cell_length_b                   15.642(16)
_cell_length_c                   21.79(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4157(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      21.279
_cell_measurement_theta_min      2.314
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    1.192
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5129
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1205 before and 0.0480 after correction. The Ratio of minimum to maximum transmission is 0.6879. The λ/2 correction factor is 0.00150.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18177
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.869
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2243
_reflns_number_total             3626
_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 v8.34A (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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.440
_refine_diff_density_min         -0.424
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         3626
_refine_ls_number_restraints     510
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0626
_refine_ls_restrained_S_all      1.338
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0723P)²+6.3783P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1494
_refine_ls_wR_factor_ref         0.1794
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F3A-F6A \\sim F3A-F2A \\sim F3A-F4A \\sim F3A-F1A \\sim F6A-F5A \\sim F6A-F4A
\\sim F6A-F1A \\sim F3-F6 ~
 F3-F2 \\sim F3-F4 \\sim F3-F1 \\sim F6-F5 \\sim F6-F4 \\sim F6-F1 \\sim F2-F5
\\sim F2-F4 \\sim F2-F1 \\sim F2A-
 F5A \\sim F2A-F4A \\sim F2A-F1A \\sim F5-F4 \\sim F5-F1 \\sim F5A-F4A \\sim
F5A-F1A
 with sigma of 0.04
 P1-F3A \\sim P1-F6A \\sim P1-F3 \\sim P1-F6 \\sim P1-F2 \\sim P1-F2A \\sim
P1-F5 \\sim P1-F5A \\sim P1-F4A ~
 P1-F4 \\sim P1-F1 \\sim P1-F1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
P1 \\sim F5A \\sim F3 \\sim F2 \\sim F2A \\sim F4 \\sim F6A \\sim F1A \\sim F1
\\sim F4A \\sim F5 \\sim F6 \\sim F3A: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02
4. Others
 Sof(F3A)=Sof(F6A)=Sof(F2A)=Sof(F5A)=Sof(F4A)=Sof(F1A)=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=Sof(F5)=Sof(F6)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 N1(H1), N3(H3)
5.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C7(H7A,H7B), C8(H8A,H8B), C14(H14A,H14B)
5.c Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12)
5.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_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 0.65690(5) 0.54846(4) 0.62688(3) 0.0578(3) Uani 1 1 d . . . . .
N1 N 0.8033(4) 0.6092(3) 0.5690(2) 0.0583(12) Uani 1 1 d . . . . .
H1 H 0.774906 0.633877 0.530892 0.070 Uiso 1 1 calc R . . . .
N2 N 0.7786(3) 0.4517(3) 0.62686(19) 0.0485(11) Uani 1 1 d . . . . .
N3 N 0.6110(4) 0.4674(3) 0.7145(2) 0.0602(13) Uani 1 1 d . . . . .
H3 H 0.531267 0.461823 0.718304 0.072 Uiso 1 1 calc R . . . .
N4 N 0.7545(3) 0.6034(3) 0.6946(2) 0.0488(11) Uani 1 1 d . . . . .
N5 N 0.5313(4) 0.5739(3) 0.5799(2) 0.0584(12) Uani 1 1 d . . . . .
C1 C 0.8804(5) 0.5417(4) 0.5551(3) 0.0704(17) Uani 1 1 d . . . . .
H1A H 0.953913 0.565241 0.555506 0.084 Uiso 1 1 calc R . . . .
H1B H 0.865941 0.520795 0.513999 0.084 Uiso 1 1 calc R . . . .
C2 C 0.8757(4) 0.4662(4) 0.5999(3) 0.0543(14) Uani 1 1 d . . . . .
C3 C 0.9675(5) 0.4165(4) 0.6128(3) 0.0684(17) Uani 1 1 d . . . . .
H3A H 1.033642 0.426673 0.592936 0.082 Uiso 1 1 calc R . . . .
C4 C 0.9588(5) 0.3522(4) 0.6554(3) 0.0789(19) Uani 1 1 d . . . . .
H4 H 1.018862 0.317798 0.664311 0.095 Uiso 1 1 calc R . . . .
C5 C 0.8598(5) 0.3390(4) 0.6851(3) 0.0716(18) Uani 1 1 d . . . . .
H5 H 0.853016 0.295898 0.714296 0.086 Uiso 1 1 calc R . . . .
C6 C 0.7709(4) 0.3907(3) 0.6710(3) 0.0540(14) Uani 1 1 d . . . . .
C7 C 0.6617(5) 0.3835(4) 0.7020(3) 0.0675(17) Uani 1 1 d . . . . .
H7A H 0.612793 0.350209 0.676266 0.081 Uiso 1 1 calc R . . . .
H7B H 0.670717 0.352981 0.740449 0.081 Uiso 1 1 calc R . . . .
C8 C 0.6568(5) 0.5132(4) 0.7678(3) 0.0668(17) Uani 1 1 d . . . . .
H8A H 0.680698 0.471695 0.798086 0.080 Uiso 1 1 calc R . . . .
H8B H 0.599542 0.547604 0.786348 0.080 Uiso 1 1 calc R . . . .
C9 C 0.7528(5) 0.5707(3) 0.7515(3) 0.0520(13) Uani 1 1 d . . . . .
C10 C 0.8348(5) 0.5870(4) 0.7931(3) 0.0637(16) Uani 1 1 d . . . . .
H10 H 0.831188 0.564403 0.832483 0.076 Uiso 1 1 calc R . . . .
C11 C 0.9233(5) 0.6376(4) 0.7757(3) 0.0708(18) Uani 1 1 d . . . . .
H11 H 0.978490 0.650590 0.803642 0.085 Uiso 1 1 calc R . . . .
C12 C 0.9277(5) 0.6680(3) 0.7165(3) 0.0645(16) Uani 1 1 d . . . . .
H12 H 0.986976 0.700710 0.703359 0.077 Uiso 1 1 calc R . . . .
C13 C 0.8417(5) 0.6490(3) 0.6764(3) 0.0538(13) Uani 1 1 d . . . . .
C14 C 0.8426(5) 0.6778(4) 0.6099(3) 0.0686(17) Uani 1 1 d . . . . .
H14A H 0.796032 0.727626 0.605309 0.082 Uiso 1 1 calc R . . . .
H14B H 0.916552 0.693802 0.598299 0.082 Uiso 1 1 calc R . . . .
C15 C 0.4601(5) 0.5902(4) 0.5490(3) 0.0574(14) Uani 1 1 d . . . . .
C16 C 0.3658(6) 0.6087(5) 0.5091(4) 0.097(3) Uani 1 1 d . . . . .
H16A H 0.385816 0.651814 0.479750 0.146 Uiso 1 1 calc GR . . . .
H16B H 0.305693 0.628890 0.533543 0.146 Uiso 1 1 calc GR . . . .
H16C H 0.344385 0.557612 0.487838 0.146 Uiso 1 1 calc GR . . . .
P1 P 0.67824(14) 0.68250(13) 0.39878(8) 0.0732(5) Uani 1 1 d D U . . .
F1 F 0.6944(11) 0.5913(6) 0.4294(5) 0.133(4) Uani 0.564(6) 1 d D U P A 1
F2 F 0.7041(10) 0.7197(5) 0.4630(4) 0.116(3) Uani 0.564(6) 1 d D U P A 1
F3 F 0.7926(7) 0.6950(8) 0.3738(6) 0.149(4) Uani 0.564(6) 1 d D U P A 1
F4 F 0.6412(11) 0.7686(7) 0.3695(5) 0.133(4) Uani 0.564(6) 1 d D U P A 1
F5 F 0.5543(6) 0.6676(7) 0.4197(6) 0.134(3) Uani 0.564(6) 1 d D U P A 1
F6 F 0.6397(10) 0.6351(7) 0.3360(4) 0.145(3) Uani 0.564(6) 1 d D U P A 1
F3A F 0.7946(8) 0.7114(7) 0.4298(7) 0.117(4) Uani 0.436(6) 1 d D U P A 2
F6A F 0.7404(13) 0.6868(10) 0.3360(5) 0.139(4) Uani 0.436(6) 1 d D U P A 2
F2A F 0.6305(14) 0.6866(11) 0.4635(5) 0.150(4) Uani 0.436(6) 1 d D U P A 2
F5A F 0.5705(9) 0.6626(9) 0.3693(8) 0.134(4) Uani 0.436(6) 1 d D U P A 2
F4A F 0.6573(14) 0.7830(7) 0.3958(7) 0.121(4) Uani 0.436(6) 1 d D U P A 2
F1A F 0.7277(13) 0.5902(8) 0.4015(7) 0.126(4) Uani 0.436(6) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 N1 2.384(5) . ?
Cu1 N2 2.120(4) . ?
Cu1 N3 2.359(5) . ?
Cu1 N4 2.082(4) . ?
Cu1 N5 1.885(5) . ?
N1 C1 1.445(7) . ?
N1 C14 1.474(7) . ?
N2 C2 1.341(7) . ?
N2 C6 1.357(7) . ?
N3 C7 1.476(7) . ?
N3 C8 1.476(8) . ?
N4 C9 1.341(7) . ?
N4 C13 1.341(7) . ?
N5 C15 1.128(7) . ?
C1 C2 1.533(8) . ?
C2 C3 1.392(8) . ?
C3 C4 1.373(9) . ?
C4 C5 1.385(9) . ?
C5 C6 1.388(7) . ?
C6 C7 1.498(8) . ?
C8 C9 1.518(8) . ?
C9 C10 1.373(8) . ?
C10 C11 1.391(9) . ?
C11 C12 1.377(8) . ?
C12 C13 1.397(7) . ?
C13 C14 1.518(8) . ?
C15 C16 1.472(8) . ?
P1 F1 1.587(8) . ?
P1 F2 1.548(7) . ?
P1 F3 1.510(8) . ?
P1 F4 1.557(9) . ?
P1 F5 1.596(7) . ?
P1 F6 1.625(8) . ?
P1 F3A 1.636(8) . ?
P1 F6A 1.566(9) . ?
P1 F2A 1.526(9) . ?
P1 F5A 1.496(8) . ?
P1 F4A 1.594(10) . ?
P1 F1A 1.566(10) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Cu1 N1 76.10(18) . . ?
N2 Cu1 N3 77.44(17) . . ?
N3 Cu1 N1 145.08(16) . . ?
N4 Cu1 N1 77.42(19) . . ?
N4 Cu1 N2 83.94(17) . . ?
N4 Cu1 N3 77.50(18) . . ?
N5 Cu1 N1 103.8(2) . . ?
N5 Cu1 N2 136.03(19) . . ?
N5 Cu1 N3 111.08(19) . . ?
N5 Cu1 N4 139.70(19) . . ?
C1 N1 Cu1 107.9(3) . . ?
C1 N1 C14 116.6(5) . . ?
C14 N1 Cu1 102.3(3) . . ?
C2 N2 Cu1 119.8(4) . . ?
C2 N2 C6 119.4(4) . . ?
C6 N2 Cu1 116.9(3) . . ?
C7 N3 Cu1 103.3(4) . . ?
C8 N3 Cu1 106.6(3) . . ?
C8 N3 C7 114.7(5) . . ?
C9 N4 Cu1 119.3(4) . . ?
C13 N4 Cu1 117.6(4) . . ?
C13 N4 C9 119.3(5) . . ?
C15 N5 Cu1 175.9(5) . . ?
N1 C1 C2 113.9(5) . . ?
N2 C2 C1 116.2(5) . . ?
N2 C2 C3 121.8(6) . . ?
C3 C2 C1 121.9(5) . . ?
C4 C3 C2 118.9(6) . . ?
C3 C4 C5 119.5(6) . . ?
C4 C5 C6 119.3(6) . . ?
N2 C6 C5 120.9(5) . . ?
N2 C6 C7 115.8(5) . . ?
C5 C6 C7 123.4(6) . . ?
N3 C7 C6 112.8(4) . . ?
N3 C8 C9 113.3(5) . . ?
N4 C9 C8 117.0(5) . . ?
N4 C9 C10 121.8(5) . . ?
C10 C9 C8 121.2(5) . . ?
C9 C10 C11 119.5(6) . . ?
C12 C11 C10 118.8(6) . . ?
C11 C12 C13 118.8(6) . . ?
N4 C13 C12 121.6(5) . . ?
N4 C13 C14 116.5(5) . . ?
C12 C13 C14 121.8(5) . . ?
N1 C14 C13 111.0(5) . . ?
N5 C15 C16 178.2(7) . . ?
F1 P1 F5 82.3(6) . . ?
F1 P1 F6 88.8(6) . . ?
F2 P1 F1 86.1(5) . . ?
F2 P1 F4 96.0(6) . . ?
F2 P1 F5 89.4(6) . . ?
F2 P1 F6 172.4(6) . . ?
F3 P1 F1 98.8(7) . . ?
F3 P1 F2 95.1(6) . . ?
F3 P1 F4 90.5(7) . . ?
F3 P1 F5 175.4(7) . . ?
F3 P1 F6 91.4(6) . . ?
F4 P1 F1 170.3(7) . . ?
F4 P1 F5 88.2(6) . . ?
F4 P1 F6 88.1(6) . . ?
F5 P1 F6 84.3(5) . . ?
F6A P1 F3A 86.0(7) . . ?
F6A P1 F4A 89.9(8) . . ?
F6A P1 F1A 83.5(7) . . ?
F2A P1 F3A 86.4(7) . . ?
F2A P1 F6A 171.8(9) . . ?
F2A P1 F4A 86.3(8) . . ?
F2A P1 F1A 98.7(7) . . ?
F5A P1 F3A 176.0(7) . . ?
F5A P1 F6A 93.3(8) . . ?
F5A P1 F2A 94.1(8) . . ?
F5A P1 F4A 92.7(7) . . ?
F5A P1 F1A 99.4(8) . . ?
F4A P1 F3A 83.3(7) . . ?
F1A P1 F3A 84.5(7) . . ?
F1A P1 F4A 166.6(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
