# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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 
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data_sb18_0ma
_database_code_depnum_ccdc_archive 'CCDC 2385466'
loop_
_audit_author_name
_audit_author_address
'Salvador Blasco'
;Universitat de Valencia
Spain
;
_audit_update_record             
;
2024-09-20 deposited with the CCDC.	2025-11-18 downloaded from the CCDC.
;
_audit_creation_date             2023-05-25
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c185 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H39 Cu N5, 2(Cl O4)'
_chemical_formula_sum            'C21 H39 Cl2 Cu N5 O8'
_chemical_formula_weight         624.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.919(5)
_cell_length_b                   8.778(3)
_cell_length_c                   14.947(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.900(9)
_cell_angle_gamma                90
_cell_volume                     2718.7(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6463
_cell_measurement_temperature    120(1)
_cell_measurement_theta_max      29.528
_cell_measurement_theta_min      2.751
_shelx_estimated_absorpt_T_max   0.948
_shelx_estimated_absorpt_T_min   0.868
_exptl_absorpt_coefficient_mu    1.053
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016) was used for absorption correction.
wR2(int) was 0.1508 before and 0.0646 after correction.
The Ratio of minimum to maximum transmission is 0.7287.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1308
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3.00 2.00 -3.00 0.0650
-2.00 0.00 1.00 0.0190
1.00 0.00 0.00 0.0100
-1.00 0.00 0.00 0.0270
1.00 0.00 2.00 0.0140
-1.00 -3.00 -2.00 0.0460
0.00 1.00 0.00 0.0520
1.00 0.00 -3.00 0.0610
-1.00 0.00 3.00 0.0110
1.00 -3.00 0.00 0.0400
-1.00 3.00 -2.00 0.0570

_exptl_crystal_recrystallization_method 
'water solution of pytren-C8 with 1 eq of Cu(ClO4)2 solution. Then vapour diffussion of ethanol.'
_exptl_crystal_size_max          0.138
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1042
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            58548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.526
_diffrn_reflns_theta_min         2.520
_diffrn_ambient_temperature      120(1)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_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           1.4
_diffrn_source_power             0.07
_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                5311
_reflns_number_total             8299
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.138
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     365
_refine_ls_number_reflns         8299
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1138
_refine_ls_R_factor_gt           0.0706
_refine_ls_restrained_S_all      1.029
_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)+(0.0746P)²+5.4781P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1661
_refine_ls_wR_factor_ref         0.1911
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C21A-C20 \\sim C21-C20
 with sigma of 0.02
3. Others
 Sof(H19C)=Sof(H19D)=Sof(H16C)=Sof(H16D)=Sof(C18)=Sof(H18A)=Sof(H18B)=
 Sof(C17A)=Sof(H17C)=Sof(H17D)=1-FVAR(1)
 Sof(H19A)=Sof(H19B)=Sof(H16A)=Sof(H16B)=Sof(C17)=Sof(H17A)=Sof(H17B)=
 Sof(C18A)=Sof(H18C)=Sof(H18D)=FVAR(1)
 Sof(H20C)=Sof(H20D)=Sof(C21A)=Sof(H21D)=Sof(H21E)=Sof(H21F)=1-FVAR(2)
 Sof(H20A)=Sof(H20B)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=FVAR(2)
4.a Ternary CH refined with riding coordinates:
 N5(H5), N4(H4), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 C20(H20C,H20D), C20(H20A,H20B), C19(H19A,H19B), C19(H19C,H19D), C12(H12A,
 H12B), C15(H15A,H15B), C14(H14A,H14B), C3(H3A,H3B), C1(H1A,H1B), C4(H4A,H4B),
 C2(H2A,H2B), C6(H6A,H6B), C13(H13A,H13B), C5(H5A,H5B), C16(H16A,H16B),
 C16(H16C,H16D), C17(H17A,H17B), C18(H18A,H18B), C17A(H17C,H17D), C18A(H18C,
 H18D)
4.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C9(H9)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C21A(H21D,H21E,H21F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.30996(2) 0.50618(5) 0.76428(3) 0.02880(13) Uani 1 1 d . . . . .
C20 C 0.0107(4) 0.3471(10) 0.1611(5) 0.104(3) Uani 1 1 d D . . . .
H20C H 0.052553 0.302588 0.150725 0.125 Uiso 0.408(14) 1 calc R U P A 2
H20D H -0.023254 0.269093 0.146332 0.125 Uiso 0.408(14) 1 calc R U P A 2
H20A H 0.044518 0.408090 0.137412 0.125 Uiso 0.592(14) 1 calc R U P A 1
H20B H 0.026515 0.240714 0.163611 0.125 Uiso 0.592(14) 1 calc R U P A 1
C8 C 0.4841(2) 0.3072(5) 0.8671(3) 0.0449(10) Uani 1 1 d . . . . .
H8 H 0.499396 0.206102 0.877954 0.054 Uiso 1 1 calc R U . . .
C19 C 0.0137(4) 0.3946(10) 0.2574(5) 0.099(3) Uani 1 1 d . . . . .
H19A H -0.029705 0.437529 0.260828 0.118 Uiso 0.326(12) 1 calc R U P B 1
H19B H 0.043306 0.483025 0.262797 0.118 Uiso 0.326(12) 1 calc R U P B 1
H19C H -0.000488 0.502177 0.257927 0.118 Uiso 0.674(12) 1 calc R U P B 2
H19D H -0.018631 0.333507 0.284329 0.118 Uiso 0.674(12) 1 calc R U P B 2
N5 N 0.22023(17) 0.5438(4) 0.7020(2) 0.0386(8) Uani 1 1 d . . . . .
H5 H 0.214331 0.656742 0.698411 0.046 Uiso 1 1 calc R U . . .
O21 O 0.1783(2) 0.8741(4) 0.7128(3) 0.0792(13) Uani 1 1 d . . . . .
O24 O 0.1869(2) 1.1253(4) 0.6671(4) 0.0909(16) Uani 1 1 d . . . . .
O23 O 0.1756(2) 0.9297(8) 0.5627(3) 0.113(2) Uani 1 1 d . . . . .
C12 C 0.1957(2) 0.5292(5) 0.8602(3) 0.0403(9) Uani 1 1 d . . . . .
H12A H 0.182888 0.635918 0.869443 0.048 Uiso 1 1 calc R U . . .
H12B H 0.172250 0.463443 0.898523 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5011(2) 0.5775(6) 0.8765(3) 0.0464(11) Uani 1 1 d . . . . .
H10 H 0.528458 0.661967 0.893593 0.056 Uiso 1 1 calc R U . . .
C9 C 0.5234(2) 0.4297(7) 0.8901(3) 0.0528(12) Uani 1 1 d . . . . .
H9 H 0.566860 0.412966 0.915920 0.063 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39826(5) 0.47281(11) 0.58146(6) 0.0350(2) Uani 1 1 d . . . . .
Cl2 Cl 0.20348(6) 0.97446(10) 0.65010(7) 0.0420(2) Uani 1 1 d . . . . .
C21 C -0.0439(5) 0.3482(19) 0.0890(7) 0.102(6) Uani 0.592(14) 1 d D . P A 1
H21A H -0.079021 0.286733 0.107098 0.153 Uiso 0.592(14) 1 calc R U P A 1
H21B H -0.030470 0.305439 0.033897 0.153 Uiso 0.592(14) 1 calc R U P A 1
H21C H -0.058753 0.453131 0.077473 0.153 Uiso 0.592(14) 1 calc R U P A 1
O12 O 0.45967(15) 0.4505(4) 0.6369(2) 0.0492(8) Uani 1 1 d . . . . .
N1 N 0.39941(16) 0.4780(3) 0.8136(2) 0.0298(6) Uani 1 1 d . . . . .
O11 O 0.35614(18) 0.3511(4) 0.5966(3) 0.0653(10) Uani 1 1 d . . . . .
O22 O 0.2705(2) 0.9642(4) 0.6593(2) 0.0629(10) Uani 1 1 d . . . . .
O13 O 0.4072(2) 0.4745(5) 0.4884(2) 0.0754(13) Uani 1 1 d . . . . .
O14 O 0.36987(17) 0.6124(4) 0.6044(2) 0.0620(10) Uani 1 1 d . . . . .
N3 N 0.26591(17) 0.5134(3) 0.8897(2) 0.0351(7) Uani 1 1 d . . . . .
N4 N 0.30799(17) 0.2668(3) 0.7849(2) 0.0367(7) Uani 1 1 d . . . . .
H4 H 0.282246 0.217955 0.731142 0.044 Uiso 1 1 calc R U . . .
N2 N 0.33393(18) 0.7353(3) 0.7952(2) 0.0379(8) Uani 1 1 d . . . . .
H2 H 0.317948 0.799987 0.741730 0.045 Uiso 1 1 calc R U . . .
C15 C 0.1382(2) 0.4937(6) 0.5628(3) 0.0474(11) Uani 1 1 d . . . . .
H15A H 0.123441 0.600943 0.561555 0.057 Uiso 1 1 calc R U . . .
H15B H 0.110259 0.433727 0.597926 0.057 Uiso 1 1 calc R U . . .
C14 C 0.2076(2) 0.4851(5) 0.6085(3) 0.0397(9) Uani 1 1 d . . . . .
H14A H 0.221490 0.377265 0.608900 0.048 Uiso 1 1 calc R U . . .
H14B H 0.234961 0.542526 0.571209 0.048 Uiso 1 1 calc R U . . .
C3 C 0.2956(2) 0.6479(5) 0.9369(3) 0.0412(9) Uani 1 1 d . . . . .
H3A H 0.339545 0.621921 0.966291 0.049 Uiso 1 1 calc R U . . .
H3B H 0.269776 0.679234 0.984591 0.049 Uiso 1 1 calc R U . . .
C11 C 0.4371(2) 0.5991(5) 0.8368(3) 0.0360(8) Uani 1 1 d . . . . .
C1 C 0.4054(2) 0.7500(4) 0.8147(3) 0.0419(10) Uani 1 1 d . . . . .
H1A H 0.416573 0.820442 0.866189 0.050 Uiso 1 1 calc R U . . .
H1B H 0.421965 0.794245 0.761462 0.050 Uiso 1 1 calc R U . . .
C4 C 0.2851(2) 0.3675(4) 0.9340(3) 0.0410(9) Uani 1 1 d . . . . .
H4A H 0.258600 0.348450 0.982926 0.049 Uiso 1 1 calc R U . . .
H4B H 0.330883 0.372729 0.961417 0.049 Uiso 1 1 calc R U . . .
C7 C 0.42195(19) 0.3346(4) 0.8280(3) 0.0352(8) Uani 1 1 d . . . . .
C2 C 0.2993(2) 0.7789(4) 0.8716(3) 0.0435(10) Uani 1 1 d . . . . .
H2A H 0.255002 0.812241 0.847656 0.052 Uiso 1 1 calc R U . . .
H2B H 0.321747 0.865823 0.904333 0.052 Uiso 1 1 calc R U . . .
C6 C 0.3750(2) 0.2118(4) 0.7930(3) 0.0428(10) Uani 1 1 d . . . . .
H6A H 0.384493 0.177360 0.733102 0.051 Uiso 1 1 calc R U . . .
H6B H 0.380342 0.123476 0.834537 0.051 Uiso 1 1 calc R U . . .
C13 C 0.1757(2) 0.4866(5) 0.7618(3) 0.0401(9) Uani 1 1 d . . . . .
H13A H 0.173216 0.374232 0.756627 0.048 Uiso 1 1 calc R U . . .
H13B H 0.132086 0.527945 0.741586 0.048 Uiso 1 1 calc R U . . .
C5 C 0.2760(2) 0.2372(4) 0.8660(3) 0.0426(10) Uani 1 1 d . . . . .
H5A H 0.293943 0.142578 0.895635 0.051 Uiso 1 1 calc R U . . .
H5B H 0.229320 0.220975 0.846939 0.051 Uiso 1 1 calc R U . . .
C16 C 0.1322(2) 0.4326(7) 0.4670(3) 0.0567(13) Uani 1 1 d . . . . .
H16A H 0.160660 0.343320 0.463458 0.068 Uiso 0.326(12) 1 calc R U P B 1
H16B H 0.143354 0.511841 0.424674 0.068 Uiso 0.326(12) 1 calc R U P B 1
H16C H 0.162408 0.491092 0.434745 0.068 Uiso 0.674(12) 1 calc R U P B 2
H16D H 0.147613 0.325837 0.470568 0.068 Uiso 0.674(12) 1 calc R U P B 2
C17 C 0.0496(8) 0.3800(19) 0.4424(11) 0.041(3) Uani 0.326(12) 1 d . . P B 1
H17A H 0.039600 0.305776 0.488375 0.049 Uiso 0.326(12) 1 calc R U P B 1
H17B H 0.022724 0.471505 0.447664 0.049 Uiso 0.326(12) 1 calc R U P B 1
C18 C 0.0717(4) 0.3833(10) 0.3143(5) 0.056(3) Uani 0.674(12) 1 d . . P B 2
H18A H 0.104342 0.445147 0.288631 0.067 Uiso 0.674(12) 1 calc R U P B 2
H18B H 0.086210 0.275886 0.314956 0.067 Uiso 0.674(12) 1 calc R U P B 2
C17A C 0.0703(4) 0.4340(12) 0.4117(6) 0.050(2) Uani 0.674(12) 1 d . . P B 2
H17C H 0.052532 0.538549 0.411280 0.060 Uiso 0.674(12) 1 calc R U P B 2
H17D H 0.040685 0.366355 0.439512 0.060 Uiso 0.674(12) 1 calc R U P B 2
C18A C 0.0307(10) 0.3100(19) 0.3483(10) 0.062(6) Uani 0.326(12) 1 d . . P B 1
H18C H -0.006979 0.244037 0.353917 0.074 Uiso 0.326(12) 1 calc R U P B 1
H18D H 0.066482 0.240370 0.339435 0.074 Uiso 0.326(12) 1 calc R U P B 1
C21A C -0.0032(9) 0.4764(19) 0.1056(11) 0.096(7) Uani 0.408(14) 1 d D . P A 2
H21D H -0.042154 0.526452 0.120973 0.143 Uiso 0.408(14) 1 calc R U P A 2
H21E H -0.010349 0.444878 0.042094 0.143 Uiso 0.408(14) 1 calc R U P A 2
H21F H 0.033144 0.547655 0.115152 0.143 Uiso 0.408(14) 1 calc R 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 N5 2.005(3) . ?
Cu1 N1 1.930(3) . ?
Cu1 N3 2.200(3) . ?
Cu1 N4 2.125(3) . ?
Cu1 N2 2.108(3) . ?
C20 H20C 0.9900 . ?
C20 H20D 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C19 1.492(10) . ?
C20 C21 1.458(10) . ?
C20 C21A 1.412(15) . ?
C8 H8 0.9500 . ?
C8 C9 1.368(7) . ?
C8 C7 1.371(6) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 H19C 0.9900 . ?
C19 H19D 0.9900 . ?
C19 C18 1.388(9) . ?
C19 C18A 1.547(17) . ?
N5 H5 1.0000 . ?
N5 C14 1.480(5) . ?
N5 C13 1.465(6) . ?
O21 Cl2 1.438(4) . ?
O24 Cl2 1.401(4) . ?
O23 Cl2 1.411(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 N3 1.480(6) . ?
C12 C13 1.519(6) . ?
C10 H10 0.9500 . ?
C10 C9 1.384(7) . ?
C10 C11 1.401(6) . ?
C9 H9 0.9500 . ?
Cl1 O12 1.443(3) . ?
Cl1 O11 1.423(4) . ?
Cl1 O13 1.429(4) . ?
Cl1 O14 1.424(3) . ?
Cl2 O22 1.393(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
N1 C11 1.340(5) . ?
N1 C7 1.351(5) . ?
N3 C3 1.468(5) . ?
N3 C4 1.472(5) . ?
N4 H4 1.0000 . ?
N4 C6 1.473(5) . ?
N4 C5 1.486(5) . ?
N2 H2 1.0000 . ?
N2 C1 1.488(5) . ?
N2 C2 1.485(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.518(6) . ?
C15 C16 1.518(6) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.517(6) . ?
C11 C1 1.498(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.525(6) . ?
C7 C6 1.503(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 H16C 0.9900 . ?
C16 H16D 0.9900 . ?
C16 C17 1.777(17) . ?
C16 C17A 1.437(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18A 1.54(2) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C17A 1.526(11) . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C21A H21D 0.9800 . ?
C21A H21E 0.9800 . ?
C21A H21F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Cu1 N3 85.15(14) . . ?
N5 Cu1 N4 101.21(14) . . ?
N5 Cu1 N2 97.13(14) . . ?
N1 Cu1 N5 174.30(14) . . ?
N1 Cu1 N3 100.12(13) . . ?
N1 Cu1 N4 81.67(13) . . ?
N1 Cu1 N2 81.35(13) . . ?
N4 Cu1 N3 83.48(12) . . ?
N2 Cu1 N3 84.29(12) . . ?
N2 Cu1 N4 156.96(14) . . ?
H20C C20 H20D 108.3 . . ?
H20A C20 H20B 105.8 . . ?
C19 C20 H20C 110.0 . . ?
C19 C20 H20D 110.0 . . ?
C19 C20 H20A 104.9 . . ?
C19 C20 H20B 104.9 . . ?
C21 C20 H20A 104.9 . . ?
C21 C20 H20B 104.9 . . ?
C21 C20 C19 129.5(8) . . ?
C21A C20 H20C 110.0 . . ?
C21A C20 H20D 110.0 . . ?
C21A C20 C19 108.7(10) . . ?
C9 C8 H8 121.0 . . ?
C9 C8 C7 118.1(4) . . ?
C7 C8 H8 121.0 . . ?
C20 C19 H19A 103.9 . . ?
C20 C19 H19B 103.9 . . ?
C20 C19 H19C 107.5 . . ?
C20 C19 H19D 107.5 . . ?
C20 C19 C18A 133.5(9) . . ?
H19A C19 H19B 105.4 . . ?
H19C C19 H19D 107.0 . . ?
C18 C19 C20 119.2(6) . . ?
C18 C19 H19C 107.5 . . ?
C18 C19 H19D 107.5 . . ?
C18A C19 H19A 103.9 . . ?
C18A C19 H19B 103.9 . . ?
Cu1 N5 H5 106.8 . . ?
C14 N5 Cu1 114.6(3) . . ?
C14 N5 H5 106.8 . . ?
C13 N5 Cu1 107.1(3) . . ?
C13 N5 H5 106.8 . . ?
C13 N5 C14 114.3(3) . . ?
H12A C12 H12B 107.7 . . ?
N3 C12 H12A 108.9 . . ?
N3 C12 H12B 108.9 . . ?
N3 C12 C13 113.3(3) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118.2(4) . . ?
C11 C10 H10 120.9 . . ?
C8 C9 C10 121.4(4) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
O11 Cl1 O12 109.2(2) . . ?
O11 Cl1 O13 109.3(3) . . ?
O11 Cl1 O14 108.6(3) . . ?
O13 Cl1 O12 109.6(2) . . ?
O14 Cl1 O12 110.3(2) . . ?
O14 Cl1 O13 109.9(2) . . ?
O24 Cl2 O21 109.8(3) . . ?
O24 Cl2 O23 110.5(4) . . ?
O23 Cl2 O21 106.9(3) . . ?
O22 Cl2 O21 110.5(2) . . ?
O22 Cl2 O24 108.3(2) . . ?
O22 Cl2 O23 110.8(3) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C11 N1 Cu1 120.1(3) . . ?
C11 N1 C7 121.2(4) . . ?
C7 N1 Cu1 118.6(3) . . ?
C12 N3 Cu1 105.3(2) . . ?
C3 N3 Cu1 103.5(2) . . ?
C3 N3 C12 113.8(3) . . ?
C3 N3 C4 114.3(3) . . ?
C4 N3 Cu1 103.8(3) . . ?
C4 N3 C12 114.4(3) . . ?
Cu1 N4 H4 109.1 . . ?
C6 N4 Cu1 107.4(2) . . ?
C6 N4 H4 109.1 . . ?
C6 N4 C5 113.9(3) . . ?
C5 N4 Cu1 108.1(2) . . ?
C5 N4 H4 109.1 . . ?
Cu1 N2 H2 108.9 . . ?
C1 N2 Cu1 109.1(2) . . ?
C1 N2 H2 108.9 . . ?
C2 N2 Cu1 106.7(2) . . ?
C2 N2 H2 108.9 . . ?
C2 N2 C1 114.2(3) . . ?
H15A C15 H15B 108.0 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 C16 110.9(4) . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
N5 C14 C15 116.3(4) . . ?
N5 C14 H14A 108.2 . . ?
N5 C14 H14B 108.2 . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
N3 C3 H3A 109.5 . . ?
N3 C3 H3B 109.5 . . ?
N3 C3 C2 110.8(3) . . ?
H3A C3 H3B 108.1 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C10 C11 C1 125.6(4) . . ?
N1 C11 C10 119.7(4) . . ?
N1 C11 C1 114.7(4) . . ?
N2 C1 C11 111.6(3) . . ?
N2 C1 H1A 109.3 . . ?
N2 C1 H1B 109.3 . . ?
C11 C1 H1A 109.3 . . ?
C11 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
N3 C4 H4A 109.5 . . ?
N3 C4 H4B 109.5 . . ?
N3 C4 C5 110.6(3) . . ?
H4A C4 H4B 108.1 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C8 C7 C6 123.9(4) . . ?
N1 C7 C8 121.4(4) . . ?
N1 C7 C6 114.6(3) . . ?
N2 C2 C3 111.9(3) . . ?
N2 C2 H2A 109.2 . . ?
N2 C2 H2B 109.2 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
N4 C6 C7 111.2(3) . . ?
N4 C6 H6A 109.4 . . ?
N4 C6 H6B 109.4 . . ?
C7 C6 H6A 109.4 . . ?
C7 C6 H6B 109.4 . . ?
H6A C6 H6B 108.0 . . ?
N5 C13 C12 113.1(3) . . ?
N5 C13 H13A 109.0 . . ?
N5 C13 H13B 109.0 . . ?
C12 C13 H13A 109.0 . . ?
C12 C13 H13B 109.0 . . ?
H13A C13 H13B 107.8 . . ?
N4 C5 C4 112.6(3) . . ?
N4 C5 H5A 109.1 . . ?
N4 C5 H5B 109.1 . . ?
C4 C5 H5A 109.1 . . ?
C4 C5 H5B 109.1 . . ?
H5A C5 H5B 107.8 . . ?
C15 C16 H16A 111.0 . . ?
C15 C16 H16B 111.0 . . ?
C15 C16 H16C 107.5 . . ?
C15 C16 H16D 107.5 . . ?
C15 C16 C17 103.9(6) . . ?
H16A C16 H16B 109.0 . . ?
H16C C16 H16D 107.0 . . ?
C17 C16 H16A 111.0 . . ?
C17 C16 H16B 111.0 . . ?
C17A C16 C15 119.4(5) . . ?
C17A C16 H16C 107.5 . . ?
C17A C16 H16D 107.5 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
H17A C17 H17B 107.6 . . ?
C18A C17 C16 114.5(12) . . ?
C18A C17 H17A 108.6 . . ?
C18A C17 H17B 108.6 . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C19 C18 C17A 115.7(6) . . ?
H18A C18 H18B 107.4 . . ?
C17A C18 H18A 108.4 . . ?
C17A C18 H18B 108.4 . . ?
C16 C17A C18 114.3(6) . . ?
C16 C17A H17C 108.7 . . ?
C16 C17A H17D 108.7 . . ?
C18 C17A H17C 108.7 . . ?
C18 C17A H17D 108.7 . . ?
H17C C17A H17D 107.6 . . ?
C19 C18A H18C 105.4 . . ?
C19 C18A H18D 105.4 . . ?
C17 C18A C19 127.7(13) . . ?
C17 C18A H18C 105.4 . . ?
C17 C18A H18D 105.4 . . ?
H18C C18A H18D 106.0 . . ?
C20 C21A H21D 109.5 . . ?
C20 C21A H21E 109.5 . . ?
C20 C21A H21F 109.5 . . ?
H21D C21A H21E 109.5 . . ?
H21D C21A H21F 109.5 . . ?
H21E C21A H21F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N5 C14 C15 172.8(3) . . . . ?
Cu1 N5 C13 C12 43.3(4) . . . . ?
Cu1 N1 C11 C10 177.0(3) . . . . ?
Cu1 N1 C11 C1 -4.4(4) . . . . ?
Cu1 N1 C7 C8 -176.6(3) . . . . ?
Cu1 N1 C7 C6 6.8(5) . . . . ?
Cu1 N3 C3 C2 42.1(4) . . . . ?
Cu1 N3 C4 C5 -44.8(4) . . . . ?
Cu1 N4 C6 C7 27.0(4) . . . . ?
Cu1 N4 C5 C4 -28.9(4) . . . . ?
Cu1 N2 C1 C11 -18.8(4) . . . . ?
Cu1 N2 C2 C3 35.8(4) . . . . ?
C20 C19 C18 C17A -179.9(8) . . . . ?
C20 C19 C18A C17 161.9(13) . . . . ?
C8 C7 C6 N4 160.0(4) . . . . ?
C19 C18 C17A C16 -175.2(9) . . . . ?
C12 N3 C3 C2 -71.6(5) . . . . ?
C12 N3 C4 C5 69.4(4) . . . . ?
C10 C11 C1 N2 -165.6(4) . . . . ?
C9 C8 C7 N1 -1.1(6) . . . . ?
C9 C8 C7 C6 175.2(4) . . . . ?
C9 C10 C11 N1 0.3(6) . . . . ?
C9 C10 C11 C1 -178.2(4) . . . . ?
C21 C20 C19 C18A 119.7(16) . . . . ?
N1 C11 C1 N2 15.9(5) . . . . ?
N1 C7 C6 N4 -23.5(5) . . . . ?
N3 C12 C13 N5 -41.9(5) . . . . ?
N3 C3 C2 N2 -55.5(5) . . . . ?
N3 C4 C5 N4 52.2(5) . . . . ?
C15 C16 C17 C18A -178.7(11) . . . . ?
C15 C16 C17A C18 174.6(7) . . . . ?
C14 N5 C13 C12 171.3(3) . . . . ?
C14 C15 C16 C17 157.3(7) . . . . ?
C14 C15 C16 C17A -178.7(7) . . . . ?
C3 N3 C4 C5 -156.8(4) . . . . ?
C11 C10 C9 C8 -1.1(7) . . . . ?
C11 N1 C7 C8 0.2(6) . . . . ?
C11 N1 C7 C6 -176.4(3) . . . . ?
C1 N2 C2 C3 -84.9(4) . . . . ?
C4 N3 C3 C2 154.4(4) . . . . ?
C7 C8 C9 C10 1.5(7) . . . . ?
C7 N1 C11 C10 0.2(6) . . . . ?
C7 N1 C11 C1 178.8(4) . . . . ?
C2 N2 C1 C11 100.6(4) . . . . ?
C6 N4 C5 C4 90.4(4) . . . . ?
C13 N5 C14 C15 48.7(5) . . . . ?
C13 C12 N3 Cu1 17.8(4) . . . . ?
C13 C12 N3 C3 130.5(4) . . . . ?
C13 C12 N3 C4 -95.5(4) . . . . ?
C5 N4 C6 C7 -92.7(4) . . . . ?
C16 C15 C14 N5 179.0(4) . . . . ?
C16 C17 C18A C19 -82(2) . . . . ?
C21A C20 C19 C18 -115.3(12) . . . . ?

_olex2_date_sample_data_collection 2020-01-29
_olex2_date_sample_submission    2020-01-29
_olex2_submission_original_sample_id sb18_cuc8
_olex2_submission_special_instructions 'No special instructions were received'
