# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_5MS-52
_database_code_depnum_ccdc_archive 'CCDC 2047831'
loop_
_audit_author_name
_audit_author_address
'Frank R. Fronczek'
;Department of Chemistry  Louisiana State University
United States of America
;
_audit_update_record             
;
2020-12-02 deposited with the CCDC.	2021-05-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C60 H60 Cu N8 O2, 2(C F3 O3 S), C H2 Cl2'
_chemical_formula_sum            'C63 H62 Cl2 Cu F6 N8 O8 S2'
_chemical_formula_weight         1371.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_Hall  'P 2yb '
_symmetry_space_group_name_H-M   'P 21   '

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

_cell_length_a                   11.2142(9)
_cell_length_b                   17.9853(15)
_cell_length_c                   15.9778(13)
_cell_angle_alpha                90
_cell_angle_beta                 92.120(4)
_cell_angle_gamma                90
_cell_volume                     3220.4(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(5)
_cell_measurement_reflns_used    9522
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      31.03

_exptl_crystal_description       lath
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1418
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8558
_exptl_absorpt_correction_T_max  0.9405
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'TRIUMPH curved graphite'
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            97413
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         31.09
_reflns_number_total             20488
_reflns_number_gt                19012
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0417P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details '9913 Friedel pairs (Flack, 1983) '
_refine_ls_abs_structure_Flack   0.006(4)
_refine_ls_number_reflns         20488
_refine_ls_number_parameters     840
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0279
_refine_ls_wR_factor_ref         0.0706
_refine_ls_wR_factor_gt          0.0691
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.737623(13) 0.717659(8) 0.228793(9) 0.01202(3) Uani 1 1 d . . .
O1 O 0.85042(8) 0.63838(5) 0.20230(6) 0.01445(17) Uani 1 1 d . . .
O2 O 0.65212(8) 0.80799(5) 0.25788(6) 0.01677(18) Uani 1 1 d . . .
N1 N 0.70591(9) 0.67015(6) 0.34117(7) 0.01197(19) Uani 1 1 d . . .
H11N H 0.7385(15) 0.6244(10) 0.3327(10) 0.014 Uiso 1 1 d . . .
H12N H 0.7580(15) 0.6914(10) 0.3818(11) 0.014 Uiso 1 1 d . . .
N2 N 0.55529(10) 0.65095(6) 0.16824(7) 0.0140(2) Uani 1 1 d . . .
H21N H 0.5127(16) 0.6783(10) 0.1996(11) 0.017 Uiso 1 1 d . . .
H22N H 0.5342(15) 0.6548(10) 0.1147(11) 0.017 Uiso 1 1 d . . .
N3 N 0.77545(10) 0.75616(6) 0.11277(7) 0.01202(19) Uani 1 1 d . . .
H31N H 0.8450(15) 0.7326(9) 0.1072(10) 0.014 Uiso 1 1 d . . .
H32N H 0.7242(15) 0.7368(9) 0.0753(11) 0.014 Uiso 1 1 d . . .
N4 N 0.92077(11) 0.80143(7) 0.27190(7) 0.0157(2) Uani 1 1 d . . .
H41N H 0.8876(16) 0.8417(11) 0.2650(11) 0.019 Uiso 1 1 d . . .
H42N H 0.9516(16) 0.7971(10) 0.3206(12) 0.019 Uiso 1 1 d . . .
N5 N 0.85130(9) 0.57896(6) 0.24893(7) 0.0131(2) Uani 1 1 d . . .
N6 N 1.15838(9) 0.35214(6) 0.18017(7) 0.01248(19) Uani 1 1 d . . .
N7 N 0.53672(10) 0.80585(6) 0.25568(7) 0.0163(2) Uani 1 1 d . . .
N8 N 0.30244(11) 1.04172(7) 0.39312(7) 0.0181(2) Uani 1 1 d . . .
C1 C 0.58549(11) 0.66848(7) 0.36749(7) 0.0112(2) Uani 1 1 d . . .
C2 C 0.54713(11) 0.72405(7) 0.42298(7) 0.0133(2) Uani 1 1 d . . .
H2 H 0.6005 0.7621 0.4416 0.016 Uiso 1 1 calc R . .
C3 C 0.43305(11) 0.72275(8) 0.44965(7) 0.0155(2) Uani 1 1 d . . .
H3 H 0.4081 0.7598 0.4876 0.019 Uiso 1 1 calc R . .
C4 C 0.35090(11) 0.66738(7) 0.42192(8) 0.0140(2) Uani 1 1 d . . .
C5 C 0.23251(12) 0.66590(8) 0.44960(9) 0.0188(3) Uani 1 1 d . . .
H5 H 0.2071 0.7024 0.4881 0.023 Uiso 1 1 calc R . .
C6 C 0.15403(13) 0.61215(9) 0.42130(9) 0.0220(3) Uani 1 1 d . . .
H6 H 0.0746 0.6117 0.4400 0.026 Uiso 1 1 calc R . .
C7 C 0.19105(12) 0.55799(8) 0.36473(9) 0.0207(3) Uani 1 1 d . . .
H7 H 0.1362 0.5209 0.3457 0.025 Uiso 1 1 calc R . .
C8 C 0.30487(12) 0.55762(8) 0.33648(8) 0.0171(2) Uani 1 1 d . . .
H8 H 0.3280 0.5205 0.2980 0.020 Uiso 1 1 calc R . .
C9 C 0.38875(11) 0.61258(7) 0.36446(8) 0.0130(2) Uani 1 1 d . . .
C10 C 0.50862(11) 0.61369(7) 0.33749(7) 0.0114(2) Uani 1 1 d . . .
C11 C 0.55191(11) 0.55705(7) 0.27765(8) 0.0118(2) Uani 1 1 d . . .
C12 C 0.56933(11) 0.57730(7) 0.19545(8) 0.0121(2) Uani 1 1 d . . .
C13 C 0.61183(11) 0.52414(7) 0.13788(8) 0.0144(2) Uani 1 1 d . . .
H13 H 0.6231 0.5382 0.0814 0.017 Uiso 1 1 calc R . .
C14 C 0.63647(11) 0.45345(7) 0.16277(8) 0.0151(2) Uani 1 1 d . . .
H14 H 0.6633 0.4185 0.1230 0.018 Uiso 1 1 calc R . .
C15 C 0.62304(11) 0.43063(7) 0.24699(8) 0.0144(2) Uani 1 1 d . . .
C16 C 0.65141(14) 0.35812(8) 0.27493(9) 0.0216(3) Uani 1 1 d . . .
H16 H 0.6771 0.3222 0.2359 0.026 Uiso 1 1 calc R . .
C17 C 0.64265(19) 0.33858(9) 0.35706(10) 0.0339(4) Uani 1 1 d . . .
H17 H 0.6636 0.2898 0.3751 0.041 Uiso 1 1 calc R . .
C18 C 0.6022(2) 0.39124(9) 0.41485(10) 0.0373(4) Uani 1 1 d . . .
H18 H 0.5966 0.3777 0.4721 0.045 Uiso 1 1 calc R . .
C19 C 0.57118(16) 0.46131(8) 0.38976(9) 0.0240(3) Uani 1 1 d . . .
H19 H 0.5429 0.4957 0.4296 0.029 Uiso 1 1 calc R . .
C20 C 0.58049(12) 0.48364(7) 0.30518(8) 0.0150(2) Uani 1 1 d . . .
C21 C 0.78487(11) 0.83493(7) 0.10242(7) 0.0113(2) Uani 1 1 d . . .
C22 C 0.67983(11) 0.87673(7) 0.08561(8) 0.0139(2) Uani 1 1 d . . .
H22 H 0.6044 0.8526 0.0830 0.017 Uiso 1 1 calc R . .
C23 C 0.68685(11) 0.95141(7) 0.07315(8) 0.0155(2) Uani 1 1 d . . .
H23 H 0.6159 0.9792 0.0625 0.019 Uiso 1 1 calc R . .
C24 C 0.79903(11) 0.98830(7) 0.07594(8) 0.0137(2) Uani 1 1 d . . .
C25 C 0.80816(12) 1.06515(7) 0.05790(9) 0.0178(2) Uani 1 1 d . . .
H25 H 0.7378 1.0932 0.0459 0.021 Uiso 1 1 calc R . .
C26 C 0.91673(13) 1.09931(7) 0.05752(9) 0.0196(3) Uani 1 1 d . . .
H26 H 0.9218 1.1505 0.0435 0.024 Uiso 1 1 calc R . .
C27 C 1.02183(12) 1.05857(8) 0.07793(9) 0.0186(3) Uani 1 1 d . . .
H27 H 1.0972 1.0827 0.0776 0.022 Uiso 1 1 calc R . .
C28 C 1.01584(11) 0.98460(7) 0.09824(8) 0.0150(2) Uani 1 1 d . . .
H28 H 1.0868 0.9584 0.1138 0.018 Uiso 1 1 calc R . .
C29 C 0.90460(11) 0.94680(7) 0.09622(7) 0.0120(2) Uani 1 1 d . . .
C30 C 0.89643(11) 0.86859(7) 0.11060(7) 0.0108(2) Uani 1 1 d . . .
C31 C 1.00132(10) 0.82122(7) 0.13424(7) 0.0109(2) Uani 1 1 d . . .
C32 C 1.08954(10) 0.80314(7) 0.07477(7) 0.0111(2) Uani 1 1 d . . .
C33 C 1.08386(11) 0.83075(7) -0.00835(8) 0.0136(2) Uani 1 1 d . . .
H33 H 1.0198 0.8623 -0.0259 0.016 Uiso 1 1 calc R . .
C34 C 1.16981(11) 0.81242(7) -0.06387(8) 0.0156(2) Uani 1 1 d . . .
H34 H 1.1643 0.8313 -0.1194 0.019 Uiso 1 1 calc R . .
C35 C 1.26627(11) 0.76585(8) -0.03936(8) 0.0174(2) Uani 1 1 d . . .
H35 H 1.3262 0.7543 -0.0778 0.021 Uiso 1 1 calc R . .
C36 C 1.27268(11) 0.73742(7) 0.04045(9) 0.0166(2) Uani 1 1 d . . .
H36 H 1.3373 0.7058 0.0568 0.020 Uiso 1 1 calc R . .
C37 C 1.18499(11) 0.75426(7) 0.09873(8) 0.0130(2) Uani 1 1 d . . .
C38 C 1.18784(11) 0.72258(8) 0.18022(8) 0.0160(2) Uani 1 1 d . . .
H38 H 1.2498 0.6888 0.1960 0.019 Uiso 1 1 calc R . .
C39 C 1.10321(12) 0.73976(7) 0.23600(8) 0.0161(2) Uani 1 1 d . . .
H39 H 1.1069 0.7182 0.2903 0.019 Uiso 1 1 calc R . .
C40 C 1.00924(11) 0.78987(7) 0.21347(8) 0.0127(2) Uani 1 1 d . . .
C41 C 0.92696(11) 0.52546(7) 0.22773(7) 0.0118(2) Uani 1 1 d . . .
C42 C 1.00930(12) 0.53129(7) 0.16195(8) 0.0147(2) Uani 1 1 d . . .
H42 H 1.0112 0.5752 0.1290 0.018 Uiso 1 1 calc R . .
C43 C 1.08438(12) 0.47480(7) 0.14629(8) 0.0149(2) Uani 1 1 d . . .
H43 H 1.1389 0.4796 0.1025 0.018 Uiso 1 1 calc R . .
C44 C 1.08325(11) 0.40705(7) 0.19509(7) 0.0122(2) Uani 1 1 d . . .
C45 C 0.99874(11) 0.40116(7) 0.26008(8) 0.0127(2) Uani 1 1 d . . .
H45 H 0.9946 0.3568 0.2922 0.015 Uiso 1 1 calc R . .
C46 C 0.92447(11) 0.45893(7) 0.27577(8) 0.0128(2) Uani 1 1 d . . .
H46 H 0.8699 0.4548 0.3196 0.015 Uiso 1 1 calc R . .
C47 C 1.24277(11) 0.35444(7) 0.11165(8) 0.0144(2) Uani 1 1 d . . .
H47A H 1.2078 0.3840 0.0646 0.017 Uiso 1 1 calc R . .
H47B H 1.2565 0.3033 0.0911 0.017 Uiso 1 1 calc R . .
C48 C 1.36126(13) 0.38862(9) 0.14085(10) 0.0236(3) Uani 1 1 d . . .
H48A H 1.3497 0.4414 0.1535 0.035 Uiso 1 1 calc R . .
H48B H 1.4189 0.3836 0.0966 0.035 Uiso 1 1 calc R . .
H48C H 1.3915 0.3628 0.1913 0.035 Uiso 1 1 calc R . .
C49 C 1.16725(12) 0.28397(7) 0.23102(8) 0.0162(2) Uani 1 1 d . . .
H49A H 1.1471 0.2956 0.2894 0.019 Uiso 1 1 calc R . .
H49B H 1.2504 0.2655 0.2317 0.019 Uiso 1 1 calc R . .
C50 C 1.08433(13) 0.22399(8) 0.19703(9) 0.0233(3) Uani 1 1 d . . .
H50A H 1.0015 0.2409 0.1999 0.035 Uiso 1 1 calc R . .
H50B H 1.0954 0.1787 0.2305 0.035 Uiso 1 1 calc R . .
H50C H 1.1023 0.2135 0.1386 0.035 Uiso 1 1 calc R . .
C51 C 0.48526(12) 0.86621(7) 0.28864(8) 0.0158(2) Uani 1 1 d . . .
C52 C 0.54847(12) 0.92894(8) 0.32223(9) 0.0168(2) Uani 1 1 d . . .
H52 H 0.6330 0.9306 0.3206 0.020 Uiso 1 1 calc R . .
C53 C 0.48844(12) 0.98652(8) 0.35670(9) 0.0175(2) Uani 1 1 d . . .
H53 H 0.5315 1.0282 0.3784 0.021 Uiso 1 1 calc R . .
C54 C 0.36099(12) 0.98496(7) 0.36059(8) 0.0161(2) Uani 1 1 d . . .
C55 C 0.29875(13) 0.92083(8) 0.32818(10) 0.0229(3) Uani 1 1 d . . .
H55 H 0.2145 0.9179 0.3315 0.027 Uiso 1 1 calc R . .
C56 C 0.35939(13) 0.86410(8) 0.29272(10) 0.0226(3) Uani 1 1 d . . .
H56 H 0.3167 0.8225 0.2704 0.027 Uiso 1 1 calc R . .
C57 C 0.36315(13) 1.10811(8) 0.42793(9) 0.0190(3) Uani 1 1 d . . .
H57A H 0.4412 1.0934 0.4539 0.023 Uiso 1 1 calc R . .
H57B H 0.3145 1.1299 0.4722 0.023 Uiso 1 1 calc R . .
C58 C 0.38268(17) 1.16610(9) 0.36079(10) 0.0295(3) Uani 1 1 d . . .
H58A H 0.4365 1.1461 0.3194 0.044 Uiso 1 1 calc R . .
H58B H 0.4182 1.2108 0.3865 0.044 Uiso 1 1 calc R . .
H58C H 0.3060 1.1789 0.3331 0.044 Uiso 1 1 calc R . .
C59 C 0.17139(13) 1.04357(9) 0.39720(11) 0.0267(3) Uani 1 1 d . . .
H59A H 0.1354 1.0174 0.3479 0.032 Uiso 1 1 calc R . .
H59B H 0.1437 1.0958 0.3954 0.032 Uiso 1 1 calc R . .
C60 C 0.13018(16) 1.00703(11) 0.47657(13) 0.0389(4) Uani 1 1 d . . .
H60A H 0.1517 0.9542 0.4763 0.058 Uiso 1 1 calc R . .
H60B H 0.0434 1.0120 0.4794 0.058 Uiso 1 1 calc R . .
H60C H 0.1688 1.0313 0.5254 0.058 Uiso 1 1 calc R . .
S1 S 0.06119(3) 0.268307(18) 0.488529(19) 0.01479(6) Uani 1 1 d . . .
F1 F 0.21297(9) 0.36193(6) 0.55821(6) 0.0292(2) Uani 1 1 d . . .
F2 F 0.24925(9) 0.33522(7) 0.43093(6) 0.0383(3) Uani 1 1 d . . .
F3 F 0.10413(11) 0.40860(6) 0.45749(7) 0.0381(2) Uani 1 1 d . . .
O3 O 0.14041(10) 0.20889(6) 0.51629(7) 0.0273(2) Uani 1 1 d . . .
O4 O -0.02136(10) 0.29204(7) 0.55003(6) 0.0257(2) Uani 1 1 d . . .
O5 O 0.01194(9) 0.25948(6) 0.40417(6) 0.0224(2) Uani 1 1 d . . .
C61 C 0.16146(13) 0.34785(8) 0.48304(9) 0.0206(3) Uani 1 1 d . . .
S2 S 0.58704(3) 0.656723(18) 0.920560(19) 0.01540(6) Uani 1 1 d . . .
F4 F 0.66301(10) 0.51862(5) 0.92554(6) 0.0322(2) Uani 1 1 d . . .
F5 F 0.71000(8) 0.57860(6) 0.81512(5) 0.02639(19) Uani 1 1 d . . .
F6 F 0.52963(9) 0.54113(6) 0.82786(6) 0.0324(2) Uani 1 1 d . . .
O6 O 0.69948(10) 0.67754(6) 0.96249(7) 0.0252(2) Uani 1 1 d . . .
O7 O 0.54907(11) 0.70394(6) 0.85202(7) 0.0284(2) Uani 1 1 d . . .
O8 O 0.49590(9) 0.63533(6) 0.97715(6) 0.0223(2) Uani 1 1 d . . .
C62 C 0.62402(13) 0.56929(8) 0.86978(8) 0.0183(3) Uani 1 1 d . . .
Cl1 Cl 0.29254(5) 0.64580(3) 0.73736(4) 0.04820(12) Uani 1 1 d . . .
Cl2 Cl 0.15578(5) 0.52468(3) 0.65642(4) 0.05647(15) Uani 1 1 d . . .
C63 C 0.14892(17) 0.61025(12) 0.71018(13) 0.0386(4) Uani 1 1 d . . .
H63A H 0.1039 0.6033 0.7618 0.046 Uiso 1 1 calc R . .
H63B H 0.1052 0.6469 0.6744 0.046 Uiso 1 1 calc R . .


_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 O2 1.9514(10) . ?
Cu1 O1 1.9626(9) . ?
Cu1 N1 2.0317(11) . ?
Cu1 N3 2.0382(11) . ?
Cu1 N2 2.5318(12) . ?
Cu1 N4 2.6187(12) . ?
O1 N5 1.3027(14) . ?
O2 N7 1.2939(15) . ?
N1 C1 1.4295(16) . ?
N1 H11N 0.913(18) . ?
N1 H12N 0.939(18) . ?
N2 C12 1.4013(17) . ?
N2 H21N 0.860(18) . ?
N2 H22N 0.881(18) . ?
N3 C21 1.4306(16) . ?
N3 H31N 0.895(17) . ?
N3 H32N 0.885(17) . ?
N4 C40 1.4027(16) . ?
N4 H41N 0.82(2) . ?
N4 H42N 0.844(19) . ?
N5 C41 1.3347(16) . ?
N6 C44 1.3255(16) . ?
N6 C49 1.4722(16) . ?
N6 C47 1.4740(16) . ?
N7 C51 1.3459(17) . ?
N8 C54 1.3300(17) . ?
N8 C57 1.4733(18) . ?
N8 C59 1.4738(19) . ?
C1 C10 1.3833(17) . ?
C1 C2 1.4136(17) . ?
C2 C3 1.3634(17) . ?
C2 H2 0.9500 . ?
C3 C4 1.4165(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.4150(18) . ?
C4 C9 1.4224(17) . ?
C5 C6 1.373(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.402(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.3695(19) . ?
C7 H7 0.9500 . ?
C8 C9 1.4250(18) . ?
C8 H8 0.9500 . ?
C9 C10 1.4269(17) . ?
C10 C11 1.4907(16) . ?
C11 C12 1.3837(17) . ?
C11 C20 1.4243(18) . ?
C12 C13 1.4213(17) . ?
C13 C14 1.3575(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.4202(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.4108(19) . ?
C15 C20 1.4261(18) . ?
C16 C17 1.366(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.409(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.364(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.4175(19) . ?
C19 H19 0.9500 . ?
C21 C30 1.3916(17) . ?
C21 C22 1.4148(17) . ?
C22 C23 1.3605(18) . ?
C22 H22 0.9500 . ?
C23 C24 1.4214(18) . ?
C23 H23 0.9500 . ?
C24 C25 1.4165(18) . ?
C24 C29 1.4266(17) . ?
C25 C26 1.364(2) . ?
C25 H25 0.9500 . ?
C26 C27 1.4156(19) . ?
C26 H26 0.9500 . ?
C27 C28 1.3716(18) . ?
C27 H27 0.9500 . ?
C28 C29 1.4199(17) . ?
C28 H28 0.9500 . ?
C29 C30 1.4289(17) . ?
C30 C31 1.4897(17) . ?
C31 C40 1.3857(17) . ?
C31 C32 1.4342(16) . ?
C32 C33 1.4171(17) . ?
C32 C37 1.4266(17) . ?
C33 C34 1.3739(17) . ?
C33 H33 0.9500 . ?
C34 C35 1.4120(19) . ?
C34 H34 0.9500 . ?
C35 C36 1.373(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.4119(18) . ?
C36 H36 0.9500 . ?
C37 C38 1.4205(18) . ?
C38 C39 1.3613(18) . ?
C38 H38 0.9500 . ?
C39 C40 1.4228(18) . ?
C39 H39 0.9500 . ?
C41 C46 1.4224(17) . ?
C41 C42 1.4282(17) . ?
C42 C43 1.3489(18) . ?
C42 H42 0.9500 . ?
C43 C44 1.4469(17) . ?
C43 H43 0.9500 . ?
C44 C45 1.4354(17) . ?
C45 C46 1.3608(17) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
C47 C48 1.5217(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.512(2) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C56 1.4160(19) . ?
C51 C52 1.4266(19) . ?
C52 C53 1.3625(19) . ?
C52 H52 0.9500 . ?
C53 C54 1.4332(19) . ?
C53 H53 0.9500 . ?
C54 C55 1.4348(19) . ?
C55 C56 1.361(2) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.518(2) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.516(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
S1 O4 1.4395(11) . ?
S1 O5 1.4463(10) . ?
S1 O3 1.4488(11) . ?
S1 C61 1.8237(15) . ?
F1 C61 1.3376(16) . ?
F2 C61 1.3322(17) . ?
F3 C61 1.3246(18) . ?
S2 O7 1.4378(11) . ?
S2 O8 1.4417(10) . ?
S2 O6 1.4548(11) . ?
S2 C62 1.8242(15) . ?
F4 C62 1.3366(17) . ?
F5 C62 1.3352(16) . ?
F6 C62 1.3316(17) . ?
Cl1 C63 1.772(2) . ?
Cl2 C63 1.766(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Cu1 O1 169.27(4) . . ?
O2 Cu1 N1 92.06(4) . . ?
O1 Cu1 N1 91.17(4) . . ?
O2 Cu1 N3 93.12(4) . . ?
O1 Cu1 N3 83.87(4) . . ?
N1 Cu1 N3 174.76(4) . . ?
O2 Cu1 N2 95.08(4) . . ?
O1 Cu1 N2 95.23(4) . . ?
N1 Cu1 N2 88.46(4) . . ?
N3 Cu1 N2 90.33(4) . . ?
O2 Cu1 N4 81.13(4) . . ?
O1 Cu1 N4 88.23(4) . . ?
N1 Cu1 N4 99.83(4) . . ?
N3 Cu1 N4 81.73(4) . . ?
N2 Cu1 N4 170.96(4) . . ?
N5 O1 Cu1 117.65(7) . . ?
N7 O2 Cu1 117.93(8) . . ?
C1 N1 Cu1 117.84(8) . . ?
C1 N1 H11N 114.4(11) . . ?
Cu1 N1 H11N 99.4(10) . . ?
C1 N1 H12N 112.0(10) . . ?
Cu1 N1 H12N 108.4(10) . . ?
H11N N1 H12N 103.2(15) . . ?
C12 N2 Cu1 104.45(8) . . ?
C12 N2 H21N 114.7(12) . . ?
Cu1 N2 H21N 88.0(12) . . ?
C12 N2 H22N 113.5(12) . . ?
Cu1 N2 H22N 121.2(11) . . ?
H21N N2 H22N 112.7(16) . . ?
C21 N3 Cu1 117.40(8) . . ?
C21 N3 H31N 112.8(11) . . ?
Cu1 N3 H31N 98.1(11) . . ?
C21 N3 H32N 111.1(11) . . ?
Cu1 N3 H32N 109.2(11) . . ?
H31N N3 H32N 107.1(15) . . ?
C40 N4 Cu1 107.87(8) . . ?
C40 N4 H41N 111.7(13) . . ?
Cu1 N4 H41N 97.2(13) . . ?
C40 N4 H42N 108.9(12) . . ?
Cu1 N4 H42N 118.7(12) . . ?
H41N N4 H42N 112.0(18) . . ?
O1 N5 C41 115.96(10) . . ?
C44 N6 C49 123.48(11) . . ?
C44 N6 C47 122.86(11) . . ?
C49 N6 C47 113.64(10) . . ?
O2 N7 C51 114.09(11) . . ?
C54 N8 C57 122.81(12) . . ?
C54 N8 C59 122.83(12) . . ?
C57 N8 C59 114.37(11) . . ?
C10 C1 C2 121.38(11) . . ?
C10 C1 N1 119.77(11) . . ?
C2 C1 N1 118.84(11) . . ?
C3 C2 C1 119.65(12) . . ?
C3 C2 H2 120.2 . . ?
C1 C2 H2 120.2 . . ?
C2 C3 C4 121.42(12) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.49(12) . . ?
C5 C4 C9 119.64(12) . . ?
C3 C4 C9 118.87(11) . . ?
C6 C5 C4 120.52(13) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.01(13) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 121.17(13) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.37(13) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C4 C9 C8 118.28(11) . . ?
C4 C9 C10 119.48(11) . . ?
C8 C9 C10 122.23(11) . . ?
C1 C10 C9 119.17(11) . . ?
C1 C10 C11 119.70(11) . . ?
C9 C10 C11 121.13(11) . . ?
C12 C11 C20 119.94(11) . . ?
C12 C11 C10 119.32(11) . . ?
C20 C11 C10 120.68(11) . . ?
C11 C12 N2 121.68(11) . . ?
C11 C12 C13 119.98(12) . . ?
N2 C12 C13 118.14(11) . . ?
C14 C13 C12 120.65(12) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 121.38(11) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 122.43(12) . . ?
C16 C15 C20 119.26(12) . . ?
C14 C15 C20 118.31(12) . . ?
C17 C16 C15 121.24(13) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 119.53(14) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.88(14) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 121.00(13) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C11 122.24(12) . . ?
C19 C20 C15 118.05(12) . . ?
C11 C20 C15 119.69(11) . . ?
C30 C21 C22 121.73(11) . . ?
C30 C21 N3 119.33(11) . . ?
C22 C21 N3 118.92(11) . . ?
C23 C22 C21 120.01(12) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.80(12) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 H23 119.6 . . ?
C25 C24 C23 121.30(12) . . ?
C25 C24 C29 119.41(12) . . ?
C23 C24 C29 119.28(11) . . ?
C26 C25 C24 120.78(12) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C27 120.10(12) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 120.59(12) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C29 120.64(12) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 118.41(11) . . ?
C28 C29 C30 121.95(11) . . ?
C24 C29 C30 119.60(11) . . ?
C21 C30 C29 118.42(11) . . ?
C21 C30 C31 118.27(11) . . ?
C29 C30 C31 123.31(11) . . ?
C40 C31 C32 119.38(11) . . ?
C40 C31 C30 119.19(10) . . ?
C32 C31 C30 121.27(10) . . ?
C33 C32 C37 118.34(11) . . ?
C33 C32 C31 122.23(11) . . ?
C37 C32 C31 119.41(11) . . ?
C34 C33 C32 120.84(12) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C33 C34 C35 120.79(12) . . ?
C33 C34 H34 119.6 . . ?
C35 C34 H34 119.6 . . ?
C36 C35 C34 119.44(12) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 121.25(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C38 121.73(12) . . ?
C36 C37 C32 119.29(11) . . ?
C38 C37 C32 118.97(11) . . ?
C39 C38 C37 121.10(12) . . ?
C39 C38 H38 119.4 . . ?
C37 C38 H38 119.4 . . ?
C38 C39 C40 120.39(12) . . ?
C38 C39 H39 119.8 . . ?
C40 C39 H39 119.8 . . ?
C31 C40 N4 121.65(11) . . ?
C31 C40 C39 120.71(11) . . ?
N4 C40 C39 117.45(11) . . ?
N5 C41 C46 116.36(11) . . ?
N5 C41 C42 124.62(11) . . ?
C46 C41 C42 119.01(11) . . ?
C43 C42 C41 120.42(11) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 121.08(11) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
N6 C44 C45 121.07(11) . . ?
N6 C44 C43 120.81(11) . . ?
C45 C44 C43 118.12(11) . . ?
C46 C45 C44 120.12(11) . . ?
C46 C45 H45 119.9 . . ?
C44 C45 H45 119.9 . . ?
C45 C46 C41 121.24(11) . . ?
C45 C46 H46 119.4 . . ?
C41 C46 H46 119.4 . . ?
N6 C47 C48 111.15(11) . . ?
N6 C47 H47A 109.4 . . ?
C48 C47 H47A 109.4 . . ?
N6 C47 H47B 109.4 . . ?
C48 C47 H47B 109.4 . . ?
H47A C47 H47B 108.0 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N6 C49 C50 111.59(11) . . ?
N6 C49 H49A 109.3 . . ?
C50 C49 H49A 109.3 . . ?
N6 C49 H49B 109.3 . . ?
C50 C49 H49B 109.3 . . ?
H49A C49 H49B 108.0 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
N7 C51 C56 116.04(12) . . ?
N7 C51 C52 124.81(12) . . ?
C56 C51 C52 119.09(12) . . ?
C53 C52 C51 120.47(13) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 120.73(13) . . ?
C52 C53 H53 119.6 . . ?
C54 C53 H53 119.6 . . ?
N8 C54 C53 120.62(13) . . ?
N8 C54 C55 121.16(13) . . ?
C53 C54 C55 118.21(12) . . ?
C56 C55 C54 120.59(13) . . ?
C56 C55 H55 119.7 . . ?
C54 C55 H55 119.7 . . ?
C55 C56 C51 120.88(13) . . ?
C55 C56 H56 119.6 . . ?
C51 C56 H56 119.6 . . ?
N8 C57 C58 111.52(11) . . ?
N8 C57 H57A 109.3 . . ?
C58 C57 H57A 109.3 . . ?
N8 C57 H57B 109.3 . . ?
C58 C57 H57B 109.3 . . ?
H57A C57 H57B 108.0 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
N8 C59 C60 111.26(14) . . ?
N8 C59 H59A 109.4 . . ?
C60 C59 H59A 109.4 . . ?
N8 C59 H59B 109.4 . . ?
C60 C59 H59B 109.4 . . ?
H59A C59 H59B 108.0 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O4 S1 O5 115.83(7) . . ?
O4 S1 O3 114.35(7) . . ?
O5 S1 O3 114.40(7) . . ?
O4 S1 C61 102.33(7) . . ?
O5 S1 C61 104.84(6) . . ?
O3 S1 C61 102.77(7) . . ?
F3 C61 F2 108.03(12) . . ?
F3 C61 F1 108.00(12) . . ?
F2 C61 F1 106.79(12) . . ?
F3 C61 S1 111.64(10) . . ?
F2 C61 S1 111.57(10) . . ?
F1 C61 S1 110.60(10) . . ?
O7 S2 O8 116.01(7) . . ?
O7 S2 O6 115.21(7) . . ?
O8 S2 O6 113.73(6) . . ?
O7 S2 C62 103.66(7) . . ?
O8 S2 C62 103.12(6) . . ?
O6 S2 C62 102.66(7) . . ?
F6 C62 F5 107.37(11) . . ?
F6 C62 F4 108.07(12) . . ?
F5 C62 F4 107.17(12) . . ?
F6 C62 S2 111.23(10) . . ?
F5 C62 S2 111.37(10) . . ?
F4 C62 S2 111.43(9) . . ?
Cl2 C63 Cl1 112.22(10) . . ?
Cl2 C63 H63A 109.2 . . ?
Cl1 C63 H63A 109.2 . . ?
Cl2 C63 H63B 109.2 . . ?
Cl1 C63 H63B 109.2 . . ?
H63A C63 H63B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Cu1 O1 N5 120.8(2) . . . . ?
N1 Cu1 O1 N5 13.25(9) . . . . ?
N3 Cu1 O1 N5 -165.08(9) . . . . ?
N2 Cu1 O1 N5 -75.31(8) . . . . ?
N4 Cu1 O1 N5 113.05(9) . . . . ?
O1 Cu1 O2 N7 176.52(18) . . . . ?
N1 Cu1 O2 N7 -76.05(9) . . . . ?
N3 Cu1 O2 N7 103.20(9) . . . . ?
N2 Cu1 O2 N7 12.59(9) . . . . ?
N4 Cu1 O2 N7 -175.67(9) . . . . ?
O2 Cu1 N1 C1 51.74(9) . . . . ?
O1 Cu1 N1 C1 -138.50(9) . . . . ?
N2 Cu1 N1 C1 -43.29(9) . . . . ?
N4 Cu1 N1 C1 133.09(9) . . . . ?
O2 Cu1 N2 C12 -140.25(8) . . . . ?
O1 Cu1 N2 C12 42.72(8) . . . . ?
N1 Cu1 N2 C12 -48.31(8) . . . . ?
N3 Cu1 N2 C12 126.59(8) . . . . ?
O2 Cu1 N3 C21 27.97(9) . . . . ?
O1 Cu1 N3 C21 -141.70(9) . . . . ?
N2 Cu1 N3 C21 123.08(9) . . . . ?
N4 Cu1 N3 C21 -52.60(9) . . . . ?
O2 Cu1 N4 C40 -137.66(9) . . . . ?
O1 Cu1 N4 C40 40.89(9) . . . . ?
N1 Cu1 N4 C40 131.77(8) . . . . ?
N3 Cu1 N4 C40 -43.16(9) . . . . ?
Cu1 O1 N5 C41 178.34(8) . . . . ?
Cu1 O2 N7 C51 170.35(8) . . . . ?
Cu1 N1 C1 C10 81.66(13) . . . . ?
Cu1 N1 C1 C2 -97.34(12) . . . . ?
C10 C1 C2 C3 1.90(19) . . . . ?
N1 C1 C2 C3 -179.11(11) . . . . ?
C1 C2 C3 C4 -1.00(19) . . . . ?
C2 C3 C4 C5 179.94(12) . . . . ?
C2 C3 C4 C9 -0.56(19) . . . . ?
C3 C4 C5 C6 179.37(13) . . . . ?
C9 C4 C5 C6 -0.1(2) . . . . ?
C4 C5 C6 C7 0.2(2) . . . . ?
C5 C6 C7 C8 -0.3(2) . . . . ?
C6 C7 C8 C9 0.2(2) . . . . ?
C5 C4 C9 C8 0.09(18) . . . . ?
C3 C4 C9 C8 -179.42(12) . . . . ?
C5 C4 C9 C10 -179.23(12) . . . . ?
C3 C4 C9 C10 1.26(18) . . . . ?
C7 C8 C9 C4 -0.13(19) . . . . ?
C7 C8 C9 C10 179.17(13) . . . . ?
C2 C1 C10 C9 -1.19(18) . . . . ?
N1 C1 C10 C9 179.84(11) . . . . ?
C2 C1 C10 C11 178.71(11) . . . . ?
N1 C1 C10 C11 -0.27(17) . . . . ?
C4 C9 C10 C1 -0.40(17) . . . . ?
C8 C9 C10 C1 -179.69(12) . . . . ?
C4 C9 C10 C11 179.71(11) . . . . ?
C8 C9 C10 C11 0.42(18) . . . . ?
C1 C10 C11 C12 -73.96(16) . . . . ?
C9 C10 C11 C12 105.93(14) . . . . ?
C1 C10 C11 C20 103.17(14) . . . . ?
C9 C10 C11 C20 -76.94(16) . . . . ?
C20 C11 C12 N2 -172.65(12) . . . . ?
C10 C11 C12 N2 4.50(18) . . . . ?
C20 C11 C12 C13 2.16(18) . . . . ?
C10 C11 C12 C13 179.30(11) . . . . ?
Cu1 N2 C12 C11 73.89(12) . . . . ?
Cu1 N2 C12 C13 -101.01(11) . . . . ?
C11 C12 C13 C14 -0.45(19) . . . . ?
N2 C12 C13 C14 174.54(12) . . . . ?
C12 C13 C14 C15 -1.3(2) . . . . ?
C13 C14 C15 C16 -178.09(13) . . . . ?
C13 C14 C15 C20 1.20(19) . . . . ?
C14 C15 C16 C17 177.08(15) . . . . ?
C20 C15 C16 C17 -2.2(2) . . . . ?
C15 C16 C17 C18 1.3(3) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C20 -1.1(3) . . . . ?
C18 C19 C20 C11 -178.19(17) . . . . ?
C18 C19 C20 C15 0.2(2) . . . . ?
C12 C11 C20 C19 176.13(13) . . . . ?
C10 C11 C20 C19 -1.0(2) . . . . ?
C12 C11 C20 C15 -2.19(19) . . . . ?
C10 C11 C20 C15 -179.29(12) . . . . ?
C16 C15 C20 C19 1.4(2) . . . . ?
C14 C15 C20 C19 -177.86(13) . . . . ?
C16 C15 C20 C11 179.83(13) . . . . ?
C14 C15 C20 C11 0.52(19) . . . . ?
Cu1 N3 C21 C30 93.98(12) . . . . ?
Cu1 N3 C21 C22 -84.89(12) . . . . ?
C30 C21 C22 C23 3.04(18) . . . . ?
N3 C21 C22 C23 -178.12(12) . . . . ?
C21 C22 C23 C24 0.65(19) . . . . ?
C22 C23 C24 C25 175.98(13) . . . . ?
C22 C23 C24 C29 -3.16(19) . . . . ?
C23 C24 C25 C26 -177.37(13) . . . . ?
C29 C24 C25 C26 1.8(2) . . . . ?
C24 C25 C26 C27 -2.0(2) . . . . ?
C25 C26 C27 C28 0.0(2) . . . . ?
C26 C27 C28 C29 2.3(2) . . . . ?
C27 C28 C29 C24 -2.53(19) . . . . ?
C27 C28 C29 C30 174.99(12) . . . . ?
C25 C24 C29 C28 0.51(18) . . . . ?
C23 C24 C29 C28 179.67(12) . . . . ?
C25 C24 C29 C30 -177.06(12) . . . . ?
C23 C24 C29 C30 2.09(18) . . . . ?
C22 C21 C30 C29 -4.01(17) . . . . ?
N3 C21 C30 C29 177.16(11) . . . . ?
C22 C21 C30 C31 175.76(11) . . . . ?
N3 C21 C30 C31 -3.08(16) . . . . ?
C28 C29 C30 C21 -176.08(11) . . . . ?
C24 C29 C30 C21 1.40(17) . . . . ?
C28 C29 C30 C31 4.17(18) . . . . ?
C24 C29 C30 C31 -178.35(11) . . . . ?
C21 C30 C31 C40 -67.42(15) . . . . ?
C29 C30 C31 C40 112.34(14) . . . . ?
C21 C30 C31 C32 108.04(13) . . . . ?
C29 C30 C31 C32 -72.21(16) . . . . ?
C40 C31 C32 C33 177.27(12) . . . . ?
C30 C31 C32 C33 1.83(18) . . . . ?
C40 C31 C32 C37 -1.10(18) . . . . ?
C30 C31 C32 C37 -176.55(11) . . . . ?
C37 C32 C33 C34 -1.62(18) . . . . ?
C31 C32 C33 C34 179.99(12) . . . . ?
C32 C33 C34 C35 -0.3(2) . . . . ?
C33 C34 C35 C36 1.3(2) . . . . ?
C34 C35 C36 C37 -0.4(2) . . . . ?
C35 C36 C37 C38 177.18(13) . . . . ?
C35 C36 C37 C32 -1.49(19) . . . . ?
C33 C32 C37 C36 2.48(17) . . . . ?
C31 C32 C37 C36 -179.08(11) . . . . ?
C33 C32 C37 C38 -176.22(12) . . . . ?
C31 C32 C37 C38 2.21(18) . . . . ?
C36 C37 C38 C39 179.49(13) . . . . ?
C32 C37 C38 C39 -1.84(19) . . . . ?
C37 C38 C39 C40 0.3(2) . . . . ?
C32 C31 C40 N4 -175.33(11) . . . . ?
C30 C31 C40 N4 0.21(18) . . . . ?
C32 C31 C40 C39 -0.44(18) . . . . ?
C30 C31 C40 C39 175.10(11) . . . . ?
Cu1 N4 C40 C31 76.41(13) . . . . ?
Cu1 N4 C40 C39 -98.65(11) . . . . ?
C38 C39 C40 C31 0.85(19) . . . . ?
C38 C39 C40 N4 175.96(12) . . . . ?
O1 N5 C41 C46 -177.08(10) . . . . ?
O1 N5 C41 C42 3.72(18) . . . . ?
N5 C41 C42 C43 178.48(13) . . . . ?
C46 C41 C42 C43 -0.70(19) . . . . ?
C41 C42 C43 C44 0.3(2) . . . . ?
C49 N6 C44 C45 -4.06(18) . . . . ?
C47 N6 C44 C45 177.12(11) . . . . ?
C49 N6 C44 C43 175.81(11) . . . . ?
C47 N6 C44 C43 -3.01(18) . . . . ?
C42 C43 C44 N6 -179.05(12) . . . . ?
C42 C43 C44 C45 0.83(19) . . . . ?
N6 C44 C45 C46 178.32(12) . . . . ?
C43 C44 C45 C46 -1.56(18) . . . . ?
C44 C45 C46 C41 1.18(19) . . . . ?
N5 C41 C46 C45 -179.29(11) . . . . ?
C42 C41 C46 C45 -0.05(18) . . . . ?
C44 N6 C47 C48 90.12(15) . . . . ?
C49 N6 C47 C48 -88.80(13) . . . . ?
C44 N6 C49 C50 90.49(14) . . . . ?
C47 N6 C49 C50 -90.60(13) . . . . ?
O2 N7 C51 C56 -175.89(12) . . . . ?
O2 N7 C51 C52 1.19(19) . . . . ?
N7 C51 C52 C53 -177.92(13) . . . . ?
C56 C51 C52 C53 -0.9(2) . . . . ?
C51 C52 C53 C54 0.6(2) . . . . ?
C57 N8 C54 C53 -1.0(2) . . . . ?
C59 N8 C54 C53 178.82(13) . . . . ?
C57 N8 C54 C55 179.25(13) . . . . ?
C59 N8 C54 C55 -0.9(2) . . . . ?
C52 C53 C54 N8 -178.99(13) . . . . ?
C52 C53 C54 C55 0.7(2) . . . . ?
N8 C54 C55 C56 177.98(14) . . . . ?
C53 C54 C55 C56 -1.7(2) . . . . ?
C54 C55 C56 C51 1.4(2) . . . . ?
N7 C51 C56 C55 177.17(14) . . . . ?
C52 C51 C56 C55 -0.1(2) . . . . ?
C54 N8 C57 C58 87.52(16) . . . . ?
C59 N8 C57 C58 -92.34(16) . . . . ?
C54 N8 C59 C60 87.65(18) . . . . ?
C57 N8 C59 C60 -92.49(16) . . . . ?
O4 S1 C61 F3 -61.73(11) . . . . ?
O5 S1 C61 F3 59.55(12) . . . . ?
O3 S1 C61 F3 179.43(10) . . . . ?
O4 S1 C61 F2 177.28(10) . . . . ?
O5 S1 C61 F2 -61.44(12) . . . . ?
O3 S1 C61 F2 58.44(12) . . . . ?
O4 S1 C61 F1 58.56(12) . . . . ?
O5 S1 C61 F1 179.84(10) . . . . ?
O3 S1 C61 F1 -60.28(12) . . . . ?
O7 S2 C62 F6 -60.11(11) . . . . ?
O8 S2 C62 F6 61.22(11) . . . . ?
O6 S2 C62 F6 179.63(10) . . . . ?
O7 S2 C62 F5 59.62(11) . . . . ?
O8 S2 C62 F5 -179.05(9) . . . . ?
O6 S2 C62 F5 -60.64(11) . . . . ?
O7 S2 C62 F4 179.23(10) . . . . ?
O8 S2 C62 F4 -59.44(11) . . . . ?
O6 S2 C62 F4 58.97(11) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H11N N5 0.913(18) 2.045(17) 2.7746(15) 135.9(14) .
N1 H12N O3 0.939(18) 1.977(17) 2.8899(15) 163.6(15) 2_656
N2 H21N N7 0.860(18) 2.474(18) 3.1269(16) 133.3(15) .
N2 H22N O8 0.881(18) 2.252(18) 3.1135(15) 165.8(16) 1_554
N3 H32N O6 0.885(17) 2.104(17) 2.8878(15) 147.1(14) 1_554
N4 H42N O4 0.844(19) 2.185(19) 3.0263(16) 175.6(17) 2_656

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.358
_refine_diff_density_rms         0.051
# END OF CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane'
