# Supplementary Information (SI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 2300702'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2023-10-11 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '11(C8H12NO), [Cu10 Cl20 (C60) ], 5(H2O), Cl'
_chemical_formula_sum            'C148 H142 Cl21 Cu10 N11 O16'
_chemical_formula_weight         3710.57

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'
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1936(2)
_cell_length_b                   17.4981(4)
_cell_length_c                   17.5483(3)
_cell_angle_alpha                101.9784(16)
_cell_angle_beta                 92.5479(13)
_cell_angle_gamma                96.2693(16)
_cell_volume                     3632.07(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    18095
_cell_measurement_theta_min      2.5930
_cell_measurement_theta_max      75.2280

_exptl_crystal_description       irregular
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_F_000             1882
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    5.669
_shelx_estimated_absorpt_T_min   0.549
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.662
_exptl_absorpt_correction_T_max  0.851
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45731
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.580
_diffrn_reflns_theta_max         77.409
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             14557
_reflns_number_gt                11445
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0650P)²+4.8691P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14557
_refine_ls_number_parameters     1006
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1296
_refine_ls_wR_factor_gt          0.1212
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

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 0.27521(4) 0.21911(3) 0.53272(3) 0.03209(13) Uani 1 1 d . . . . .
Cu2 Cu 0.55238(4) 0.21872(3) 0.58515(3) 0.03148(13) Uani 1 1 d . . . . .
Cu3 Cu 0.63884(4) 0.38349(3) 0.75212(3) 0.02953(13) Uani 1 1 d . . . . .
Cu4 Cu 0.38466(4) 0.47187(3) 0.79420(3) 0.02890(13) Uani 1 1 d . . . . .
Cu5 Cu 0.17555(4) 0.37270(3) 0.65920(3) 0.02858(13) Uani 1 1 d . . . . .
Cl1 Cl 0.13492(8) 0.23399(6) 0.62042(6) 0.0378(2) Uani 1 1 d . . . . .
Cl2 Cl 0.38429(7) 0.14021(6) 0.59705(6) 0.0386(2) Uani 1 1 d . . . . .
Cl3 Cl 0.63863(8) 0.24506(6) 0.71326(5) 0.0354(2) Uani 1 1 d . . . . .
Cl4 Cl 0.52256(7) 0.41283(6) 0.85559(5) 0.0340(2) Uani 1 1 d . . . . .
Cl5 Cl 0.22543(7) 0.37844(6) 0.79507(5) 0.03260(19) Uani 1 1 d . . . . .
Cl6 Cl 0.19625(9) 0.13580(7) 0.42151(6) 0.0464(2) Uani 1 1 d . . . . .
Cl7 Cl 0.63782(9) 0.12394(6) 0.50609(7) 0.0441(2) Uani 1 1 d . . . . .
Cl8 Cl 0.80913(7) 0.43643(6) 0.80711(5) 0.0359(2) Uani 1 1 d . . . . .
Cl9 Cl 0.33951(8) 0.57819(6) 0.88017(5) 0.0381(2) Uani 1 1 d . . . . .
Cl10 Cl 0.00884(7) 0.41592(6) 0.65840(5) 0.0346(2) Uani 1 1 d . . . . .
Cl11 Cl 1.000000 0.500000 1.000000 0.0385(3) Uani 1 2 d S . P . .
O5 O 0.8999(3) 0.8004(2) 0.8516(2) 0.0620(9) Uani 1 1 d . . . . .
O6 O 0.1323(2) 0.75003(18) 0.59316(16) 0.0408(7) Uani 1 1 d . . . . .
O1W O -0.1460(3) 0.1344(2) 0.6299(2) 0.0733(11) Uani 1 1 d . U . . .
H1W1 H -0.146707 0.099464 0.656368 0.110 Uiso 1 1 d R U . . .
H1W2 H -0.212208 0.135064 0.614848 0.110 Uiso 1 1 d R U . . .
O2W O -0.1739(6) 0.0897(4) 0.3847(4) 0.0614(18) Uani 0.5 1 d . U P A 4
H2W1 H -0.186221 0.136650 0.388751 0.092 Uiso 0.5 1 d R U P A 4
H2W2 H -0.233581 0.061280 0.386201 0.092 Uiso 0.5 1 d R U P A 4
O3W O -0.0251(12) 0.0787(13) 0.5071(9) 0.059(3) Uani 0.5 1 d . U P B 4
H3W1 H -0.058562 0.094969 0.546988 0.088 Uiso 0.5 1 d R U P B 4
H3W2 H -0.065492 0.080380 0.467558 0.088 Uiso 0.5 1 d R U P B 4
O4W O -0.1202(10) 0.0130(6) 0.7013(6) 0.112(4) Uani 0.5 1 d . U P C 4
H4W1 H -0.146171 -0.029677 0.671306 0.168 Uiso 0.5 1 d R U P C 4
H4W2 H -0.052531 0.012363 0.712046 0.168 Uiso 0.5 1 d R U P C 4
N1 N -0.0305(15) 0.0691(18) 0.4803(7) 0.066(5) Uani 0.5 1 d D U P D 1
H1A H -0.047769 0.093490 0.526519 0.100 Uiso 0.5 1 calc R U P D 1
H1B H -0.010057 0.023119 0.483563 0.100 Uiso 0.5 1 calc R U P D 1
H1C H 0.024219 0.097714 0.464487 0.100 Uiso 0.5 1 calc R U P D 1
N2 N -0.0864(3) 0.2774(2) 0.7374(2) 0.0493(10) Uani 0.5 1 d D . P E 1
H2A H -0.029236 0.296368 0.715239 0.074 Uiso 0.5 1 calc R U P E 1
H2B H -0.113203 0.230710 0.709631 0.074 Uiso 0.5 1 calc R U P E 1
H2C H -0.137703 0.309324 0.739994 0.074 Uiso 0.5 1 calc R U P E 1
N3 N 0.3962(4) 0.0321(2) 0.42382(19) 0.0519(10) Uani 0.5 1 d D . P F 1
H3A H 0.399639 -0.001508 0.454542 0.078 Uiso 0.5 1 calc R U P F 1
H3B H 0.434576 0.077364 0.446422 0.078 Uiso 0.5 1 calc R U P F 1
H3C H 0.326833 0.039264 0.415090 0.078 Uiso 0.5 1 calc R U P F 1
N4 N 0.3912(3) 0.2445(2) 0.7754(3) 0.0620(12) Uani 0.5 1 d D . P G 1
H4A H 0.433248 0.284805 0.765192 0.093 Uiso 0.5 1 calc R U P G 1
H4B H 0.385821 0.204784 0.734822 0.093 Uiso 0.5 1 calc R U P G 1
H4C H 0.324986 0.257834 0.785339 0.093 Uiso 0.5 1 calc R U P G 1
N2' N -0.0864(3) 0.2774(2) 0.7374(2) 0.0493(10) Uani 0.25 1 d D . P H 2
H2'A H -0.052821 0.312432 0.714133 0.074 Uiso 0.25 1 calc R U P H 2
H2'B H -0.094050 0.230773 0.705706 0.074 Uiso 0.25 1 calc R U P H 2
H2'C H -0.151946 0.290548 0.749804 0.074 Uiso 0.25 1 calc R U P H 2
N3' N 0.3962(4) 0.0321(2) 0.42382(19) 0.0519(10) Uani 0.25 1 d D . P I 2
H3'A H 0.364872 0.004883 0.455598 0.078 Uiso 0.25 1 calc R U P I 2
H3'B H 0.466397 0.046598 0.439463 0.078 Uiso 0.25 1 calc R U P I 2
H3'C H 0.362644 0.074208 0.423988 0.078 Uiso 0.25 1 calc R U P I 2
N4' N 0.3912(3) 0.2445(2) 0.7754(3) 0.0620(12) Uani 0.25 1 d D . P J 2
H4'A H 0.438986 0.282137 0.765669 0.093 Uiso 0.25 1 calc R U P J 2
H4'B H 0.378808 0.206071 0.733676 0.093 Uiso 0.25 1 calc R U P J 2
H4'C H 0.328829 0.263322 0.787733 0.093 Uiso 0.25 1 calc R U P J 2
N2" N -0.0864(3) 0.2774(2) 0.7374(2) 0.0493(10) Uani 0.25 1 d D . P K 3
H2"A H -0.037587 0.294378 0.707383 0.074 Uiso 0.25 1 calc R U P K 3
H2"B H -0.119519 0.230801 0.713612 0.074 Uiso 0.25 1 calc R U P K 3
H2"C H -0.135785 0.310624 0.747039 0.074 Uiso 0.25 1 calc R U P K 3
N3" N 0.3962(4) 0.0321(2) 0.42382(19) 0.0519(10) Uani 0.25 1 d D . P L 3
H3"A H 0.390244 -0.001138 0.455162 0.078 Uiso 0.25 1 calc R U P L 3
H3"B H 0.456200 0.065842 0.438406 0.078 Uiso 0.25 1 calc R U P L 3
H3"C H 0.337832 0.057763 0.426050 0.078 Uiso 0.25 1 calc R U P L 3
N4" N 0.3912(3) 0.2445(2) 0.7754(3) 0.0620(12) Uani 0.25 1 d D . P M 3
H4"A H 0.454418 0.273632 0.774212 0.093 Uiso 0.25 1 calc R U P M 3
H4"B H 0.370578 0.216435 0.728270 0.093 Uiso 0.25 1 calc R U P M 3
H4"C H 0.340484 0.275053 0.791538 0.093 Uiso 0.25 1 calc R U P M 3
N5 N 0.7363(3) 0.4971(2) 0.97792(18) 0.0386(8) Uani 1 1 d . . . . .
H5A H 0.701938 0.462101 1.000881 0.058 Uiso 1 1 calc R U . . .
H5B H 0.731184 0.478806 0.927084 0.058 Uiso 1 1 calc R U . . .
H5C H 0.806435 0.506464 0.995058 0.058 Uiso 1 1 calc R U . . .
N6 N 0.0719(3) 0.5237(2) 0.83273(18) 0.0343(7) Uani 1 1 d . . . . .
H6A H 0.055222 0.502213 0.872461 0.051 Uiso 1 1 calc R U . . .
H6B H 0.039836 0.493541 0.789306 0.051 Uiso 1 1 calc R U . . .
H6C H 0.144095 0.528853 0.829599 0.051 Uiso 1 1 calc R U . . .
C1 C 0.3553(3) 0.5634(2) 0.66803(19) 0.0251(7) Uani 1 1 d . . . . .
C2 C 0.2700(3) 0.5246(2) 0.61511(19) 0.0245(7) Uani 1 1 d . . . . .
C3 C 0.2551(3) 0.4384(2) 0.59023(19) 0.0260(7) Uani 1 1 d . . . . .
C4 C 0.2220(3) 0.4198(2) 0.5067(2) 0.0256(7) Uani 1 1 d . . . . .
C5 C 0.2619(3) 0.3586(2) 0.4563(2) 0.0259(7) Uani 1 1 d . . . . .
C6 C 0.2919(3) 0.3683(2) 0.3800(2) 0.0267(7) Uani 1 1 d . . . . .
C7 C 0.3894(3) 0.3301(2) 0.36126(19) 0.0260(7) Uani 1 1 d . . . . .
C8 C 0.4701(3) 0.3632(2) 0.3201(2) 0.0277(7) Uani 1 1 d . . . . .
C9 C 0.5862(3) 0.3643(2) 0.34257(19) 0.0260(7) Uani 1 1 d . . . . .
C10 C 0.6158(3) 0.3318(2) 0.40612(19) 0.0262(7) Uani 1 1 d . . . . .
C11 C 0.7052(3) 0.3726(2) 0.4614(2) 0.0260(7) Uani 1 1 d . . . . .
C12 C 0.7610(3) 0.4428(2) 0.4508(2) 0.0271(7) Uani 1 1 d . . . . .
C13 C 0.7905(3) 0.5075(2) 0.5172(2) 0.0268(7) Uani 1 1 d . . . . .
C14 C 0.7623(3) 0.4980(2) 0.5913(2) 0.0257(7) Uani 1 1 d . . . . .
C15 C 0.7201(3) 0.5614(2) 0.64358(19) 0.0266(7) Uani 1 1 d . . . . .
C16 C 0.6368(3) 0.5275(2) 0.68681(19) 0.0269(7) Uani 1 1 d . . . . .
C17 C 0.5434(3) 0.5646(2) 0.70488(19) 0.0268(7) Uani 1 1 d . . . . .
C18 C 0.4347(3) 0.5189(2) 0.70048(19) 0.0256(7) Uani 1 1 d . . . . .
C19 C 0.4252(3) 0.4357(2) 0.67607(19) 0.0255(7) Uani 1 1 d . . . . .
C20 C 0.3332(3) 0.3940(2) 0.61934(19) 0.0251(7) Uani 1 1 d . . . . .
C21 C 0.3767(3) 0.3296(2) 0.5657(2) 0.0256(7) Uani 1 1 d . . . . .
C22 C 0.3401(3) 0.3112(2) 0.4854(2) 0.0258(7) Uani 1 1 d . . . . .
C23 C 0.4211(3) 0.2962(2) 0.4260(2) 0.0254(7) Uani 1 1 d . . . . .
C24 C 0.5321(3) 0.2969(2) 0.4480(2) 0.0260(7) Uani 1 1 d . . . . .
C25 C 0.5709(3) 0.3139(2) 0.5308(2) 0.0254(7) Uani 1 1 d . . . . .
C26 C 0.6781(3) 0.3631(2) 0.5382(2) 0.0256(7) Uani 1 1 d . . . . .
C27 C 0.7055(3) 0.4243(2) 0.60175(19) 0.0266(7) Uani 1 1 d . . . . .
C28 C 0.6294(3) 0.4420(2) 0.66318(19) 0.0256(7) Uani 1 1 d . . . . .
C29 C 0.5244(3) 0.3963(2) 0.65679(19) 0.0258(7) Uani 1 1 d . . . . .
C30 C 0.4946(3) 0.3309(2) 0.5892(2) 0.0263(7) Uani 1 1 d . . . . .
O1 O -0.0384(6) -0.1032(4) 0.1232(3) 0.0594(18) Uani 0.5 1 d D U P D 1
C31 C -0.1289(6) 0.0572(5) 0.4233(4) 0.058(3) Uani 0.5 1 d D U P D 1
H31A H -0.190734 0.025878 0.441803 0.070 Uiso 0.5 1 calc R U P D 1
H31B H -0.152543 0.108993 0.420548 0.070 Uiso 0.5 1 calc R U P D 1
C32 C -0.1042(4) 0.0159(3) 0.3436(2) 0.053(2) Uani 0.5 1 d DG U P D 1
C33 C -0.0537(5) 0.0577(2) 0.2927(3) 0.054(2) Uani 0.5 1 d DG U P D 1
H33 H -0.034220 0.113001 0.308561 0.065 Uiso 0.5 1 calc R U P D 1
C34 C -0.0318(6) 0.0186(3) 0.2186(3) 0.060(3) Uani 0.5 1 d DG U P D 1
H34 H 0.002672 0.047149 0.183820 0.071 Uiso 0.5 1 calc R U P D 1
C35 C -0.0604(6) -0.0623(3) 0.1954(3) 0.053(2) Uani 0.5 1 d DG U P D 1
C36 C -0.1108(5) -0.1041(2) 0.2462(3) 0.059(3) Uani 0.5 1 d DG U P D 1
H36 H -0.130323 -0.159430 0.230370 0.070 Uiso 0.5 1 calc R U P D 1
C37 C -0.1327(5) -0.0650(3) 0.3203(3) 0.047(2) Uani 0.5 1 d DG U P D 1
H37 H -0.167216 -0.093579 0.355111 0.057 Uiso 0.5 1 calc R U P D 1
C38 C 0.0141(11) -0.0618(6) 0.0698(6) 0.067(3) Uani 0.5 1 d D U P D 1
H38A H 0.023921 -0.099134 0.021267 0.101 Uiso 0.5 1 calc R U P D 1
H38B H -0.032019 -0.022557 0.058329 0.101 Uiso 0.5 1 calc R U P D 1
H38C H 0.086517 -0.035377 0.093104 0.101 Uiso 0.5 1 calc R U P D 1
O2 O -0.4096(6) 0.1510(4) 0.9710(4) 0.0643(18) Uani 0.5 1 d D U P E 1
C39 C -0.0497(6) 0.2701(7) 0.8200(5) 0.0555(18) Uani 0.5 1 d D U P E 1
H39A H 0.008839 0.234801 0.817153 0.067 Uiso 0.5 1 calc R U P E 1
H39B H -0.018479 0.322456 0.851008 0.067 Uiso 0.5 1 calc R U P E 1
C40 C -0.1455(4) 0.2378(4) 0.8597(3) 0.0430(17) Uani 0.5 1 d DG U P E 1
C41 C -0.1928(4) 0.1603(4) 0.8331(3) 0.0461(19) Uani 0.5 1 d DG U P E 1
H41 H -0.165339 0.128033 0.789458 0.055 Uiso 0.5 1 calc R U P E 1
C42 C -0.2804(5) 0.1300(3) 0.8704(3) 0.0453(17) Uani 0.5 1 d DG U P E 1
H42 H -0.312713 0.077001 0.852266 0.054 Uiso 0.5 1 calc R U P E 1
C43 C -0.3205(4) 0.1771(3) 0.9343(3) 0.049(2) Uani 0.5 1 d DG U P E 1
C44 C -0.2732(5) 0.2546(3) 0.9609(3) 0.055(2) Uani 0.5 1 d DG U P E 1
H44 H -0.300665 0.286872 1.004610 0.066 Uiso 0.5 1 calc R U P E 1
C45 C -0.1857(5) 0.2849(3) 0.9236(4) 0.0507(19) Uani 0.5 1 d DG U P E 1
H45 H -0.153290 0.337905 0.941804 0.061 Uiso 0.5 1 calc R U P E 1
C46 C -0.4558(11) 0.0700(5) 0.9475(7) 0.070(3) Uani 0.5 1 d D U P E 1
H46A H -0.518509 0.060100 0.978664 0.105 Uiso 0.5 1 calc R U P E 1
H46B H -0.481179 0.058390 0.892103 0.105 Uiso 0.5 1 calc R U P E 1
H46C H -0.399362 0.036217 0.955810 0.105 Uiso 0.5 1 calc R U P E 1
O2' O -0.1969(11) 0.0594(7) 0.9810(8) 0.0643(18) Uani 0.25 1 d D . P H 2
C39' C -0.0217(11) 0.2749(9) 0.8068(7) 0.0555(18) Uani 0.25 1 d D . P H 2
H39C H -0.011840 0.328141 0.840984 0.067 Uiso 0.25 1 calc R U P H 2
H39D H 0.052459 0.261755 0.792010 0.067 Uiso 0.25 1 calc R U P H 2
C40' C -0.0681(7) 0.2180(5) 0.8529(5) 0.0430(17) Uani 0.25 1 d DG . P H 2
C41' C -0.0295(8) 0.1451(6) 0.8459(5) 0.0461(19) Uani 0.25 1 d DG . P H 2
H41' H 0.028193 0.132008 0.812771 0.055 Uiso 0.25 1 calc R U P H 2
C42' C -0.0753(9) 0.0915(5) 0.8875(6) 0.0453(17) Uani 0.25 1 d DG . P H 2
H42' H -0.048939 0.041701 0.882792 0.054 Uiso 0.25 1 calc R U P H 2
C43' C -0.1597(9) 0.1107(5) 0.9361(7) 0.049(2) Uani 0.25 1 d DG . P H 2
C44' C -0.1983(9) 0.1835(6) 0.9430(7) 0.055(2) Uani 0.25 1 d DG . P H 2
H44' H -0.255999 0.196614 0.976175 0.066 Uiso 0.25 1 calc R U P H 2
C45' C -0.1525(9) 0.2371(5) 0.9014(6) 0.0507(19) Uani 0.25 1 d DG . P H 2
H45' H -0.178869 0.286923 0.906155 0.061 Uiso 0.25 1 calc R U P H 2
C46' C -0.273(2) 0.0835(13) 1.0378(14) 0.070(3) Uani 0.25 1 d D . P H 2
H46D H -0.292518 0.041225 1.065399 0.105 Uiso 0.25 1 calc R U P H 2
H46E H -0.239475 0.130790 1.075176 0.105 Uiso 0.25 1 calc R U P H 2
H46F H -0.340235 0.095243 1.011698 0.105 Uiso 0.25 1 calc R U P H 2
O2" O -0.3463(11) 0.1655(7) 1.0044(8) 0.0643(18) Uani 0.25 1 d D . P K 3
C39" C -0.0281(9) 0.2712(13) 0.8137(7) 0.0555(18) Uani 0.25 1 d D . P K 3
H39E H 0.028022 0.234139 0.803406 0.067 Uiso 0.25 1 calc R U P K 3
H39F H 0.009851 0.323314 0.840750 0.067 Uiso 0.25 1 calc R U P K 3
C40" C -0.1126(7) 0.2422(8) 0.8640(5) 0.0430(17) Uani 0.25 1 d DG . P K 3
C41" C -0.1450(9) 0.1620(7) 0.8552(5) 0.0461(19) Uani 0.25 1 d DG . P K 3
H41" H -0.114833 0.125315 0.816505 0.055 Uiso 0.25 1 calc R U P K 3
C42" C -0.2216(10) 0.1355(5) 0.9032(7) 0.0453(17) Uani 0.25 1 d DG . P K 3
H42" H -0.243809 0.080705 0.897182 0.054 Uiso 0.25 1 calc R U P K 3
C43" C -0.2658(10) 0.1892(6) 0.9599(7) 0.049(2) Uani 0.25 1 d DG . P K 3
C44" C -0.2334(12) 0.2694(6) 0.9686(8) 0.055(2) Uani 0.25 1 d DG . P K 3
H44" H -0.263581 0.306035 1.007351 0.066 Uiso 0.25 1 calc R U P K 3
C45" C -0.1568(11) 0.2959(6) 0.9207(7) 0.0507(19) Uani 0.25 1 d DG . P K 3
H45" H -0.134604 0.350647 0.926675 0.061 Uiso 0.25 1 calc R U P K 3
C46" C -0.395(2) 0.0855(9) 0.9898(15) 0.070(3) Uani 0.25 1 d D . P K 3
H46G H -0.450932 0.079595 1.027286 0.105 Uiso 0.25 1 calc R U P K 3
H46H H -0.430222 0.070486 0.936597 0.105 Uiso 0.25 1 calc R U P K 3
H46I H -0.337796 0.051561 0.995305 0.105 Uiso 0.25 1 calc R U P K 3
O3 O 0.4341(9) 0.1780(5) 0.1149(4) 0.0567(18) Uani 0.5 1 d D U P F 1
C47 C 0.4424(8) 0.0009(5) 0.3493(4) 0.054(3) Uani 0.5 1 d D U P F 1
H47A H 0.399884 -0.050794 0.326060 0.065 Uiso 0.5 1 calc R U P F 1
H47B H 0.519379 -0.008539 0.360809 0.065 Uiso 0.5 1 calc R U P F 1
C48 C 0.4439(5) 0.0501(3) 0.2889(3) 0.0472(16) Uani 0.5 1 d DG U P F 1
C49 C 0.3667(4) 0.0270(3) 0.2253(3) 0.055(2) Uani 0.5 1 d DG U P F 1
H49 H 0.315785 -0.019109 0.220827 0.066 Uiso 0.5 1 calc R U P F 1
C50 C 0.3640(5) 0.0714(4) 0.1683(3) 0.052(2) Uani 0.5 1 d DG U P F 1
H50 H 0.311253 0.055630 0.124795 0.063 Uiso 0.5 1 calc R U P F 1
C51 C 0.4385(6) 0.1388(4) 0.1749(4) 0.0552(19) Uani 0.5 1 d DG U P F 1
C52 C 0.5157(6) 0.1619(3) 0.2385(4) 0.0451(17) Uani 0.5 1 d DG U P F 1
H52 H 0.566671 0.208015 0.242962 0.054 Uiso 0.5 1 calc R U P F 1
C53 C 0.5184(5) 0.1175(3) 0.2955(3) 0.0449(18) Uani 0.5 1 d DG U P F 1
H53 H 0.571204 0.133277 0.338995 0.054 Uiso 0.5 1 calc R U P F 1
C54 C 0.511(4) 0.247(2) 0.127(4) 0.058(3) Uani 0.5 1 d D U P F 1
H54A H 0.503581 0.272579 0.082438 0.087 Uiso 0.5 1 calc R U P F 1
H54B H 0.495366 0.283778 0.174777 0.087 Uiso 0.5 1 calc R U P F 1
H54C H 0.586100 0.233686 0.132340 0.087 Uiso 0.5 1 calc R U P F 1
O3' O 0.6010(10) 0.1808(7) 0.1638(7) 0.0567(18) Uani 0.25 1 d D . P I 2
C47' C 0.3870(14) -0.0196(7) 0.3396(5) 0.054(3) Uani 0.25 1 d D . P I 2
H47C H 0.425080 -0.067065 0.337642 0.065 Uiso 0.25 1 calc R U P I 2
H47D H 0.308669 -0.036087 0.320278 0.065 Uiso 0.25 1 calc R U P I 2
C48' C 0.4433(9) 0.0340(5) 0.2926(4) 0.0472(16) Uani 0.25 1 d DG . P I 2
C49' C 0.3824(7) 0.0819(7) 0.2578(6) 0.055(2) Uani 0.25 1 d DG . P I 2
H49' H 0.305484 0.081504 0.264593 0.066 Uiso 0.25 1 calc R U P I 2
C50' C 0.4340(8) 0.1303(8) 0.2131(8) 0.052(2) Uani 0.25 1 d DG . P I 2
H50' H 0.392387 0.162969 0.189325 0.063 Uiso 0.25 1 calc R U P I 2
C51' C 0.5465(8) 0.1308(7) 0.2031(7) 0.0552(19) Uani 0.25 1 d DG . P I 2
C52' C 0.6074(7) 0.0830(7) 0.2379(7) 0.0451(17) Uani 0.25 1 d DG . P I 2
H52' H 0.684322 0.083325 0.231096 0.054 Uiso 0.25 1 calc R U P I 2
C53' C 0.5558(8) 0.0346(5) 0.2826(6) 0.0449(18) Uani 0.25 1 d DG . P I 2
H53' H 0.597421 0.001859 0.306365 0.054 Uiso 0.25 1 calc R U P I 2
C54' C 0.546(2) 0.2300(19) 0.1240(18) 0.058(3) Uani 0.25 1 d D . P I 2
H54D H 0.600275 0.261143 0.099707 0.087 Uiso 0.25 1 calc R U P I 2
H54E H 0.492666 0.197435 0.083569 0.087 Uiso 0.25 1 calc R U P I 2
H54F H 0.506915 0.265356 0.161219 0.087 Uiso 0.25 1 calc R U P I 2
O3" O 0.429(2) 0.1951(10) 0.1321(10) 0.0567(18) Uani 0.25 1 d D . P L 3
C47" C 0.4038(17) -0.0126(7) 0.3409(5) 0.054(3) Uani 0.25 1 d D . P L 3
H47E H 0.468930 -0.042069 0.338398 0.065 Uiso 0.25 1 calc R U P L 3
H47F H 0.336875 -0.051081 0.324613 0.065 Uiso 0.25 1 calc R U P L 3
C48" C 0.4141(11) 0.0433(6) 0.2864(4) 0.0472(16) Uani 0.25 1 d DG . P L 3
C49" C 0.3225(9) 0.0473(7) 0.2380(6) 0.055(2) Uani 0.25 1 d DG . P L 3
H49" H 0.255205 0.014929 0.239609 0.066 Uiso 0.25 1 calc R U P L 3
C50" C 0.3294(10) 0.0986(8) 0.1872(7) 0.052(2) Uani 0.25 1 d DG . P L 3
H50" H 0.266829 0.101342 0.154044 0.063 Uiso 0.25 1 calc R U P L 3
C51" C 0.4279(12) 0.1460(8) 0.1848(8) 0.0552(19) Uani 0.25 1 d DG . P L 3
C52" C 0.5195(11) 0.1420(8) 0.2332(10) 0.0451(17) Uani 0.25 1 d G . P L 3
H52" H 0.586837 0.174333 0.231581 0.054 Uiso 0.25 1 calc R U P L 3
C53" C 0.5126(10) 0.0906(8) 0.2840(7) 0.0449(18) Uani 0.25 1 d DG . P L 3
H53" H 0.575215 0.087920 0.317147 0.054 Uiso 0.25 1 calc R U P L 3
C54" C 0.514(8) 0.256(5) 0.127(8) 0.058(3) Uani 0.25 1 d D . P L 3
H54G H 0.492619 0.281618 0.084426 0.087 Uiso 0.25 1 calc R U P L 3
H54H H 0.523417 0.295347 0.176250 0.087 Uiso 0.25 1 calc R U P L 3
H54I H 0.582952 0.233905 0.116216 0.087 Uiso 0.25 1 calc R U P L 3
O4 O 0.2158(7) -0.0365(3) 0.9482(4) 0.0626(17) Uani 0.5 1 d D U P G 1
C55 C 0.4429(8) 0.2201(6) 0.8466(6) 0.079(3) Uani 0.5 1 d D U P G 1
H55A H 0.518292 0.207371 0.834836 0.095 Uiso 0.5 1 calc R U P G 1
H55B H 0.450818 0.266210 0.890865 0.095 Uiso 0.5 1 calc R U P G 1
C56 C 0.3827(6) 0.1516(3) 0.8733(4) 0.068(2) Uani 0.5 1 d DG U P G 1
C57 C 0.3285(8) 0.1639(3) 0.9420(4) 0.0536(16) Uani 0.5 1 d DG U P G 1
H57 H 0.328064 0.215840 0.971849 0.064 Uiso 0.5 1 calc R U P G 1
C58 C 0.2748(7) 0.1003(3) 0.9671(3) 0.060(2) Uani 0.5 1 d DG U P G 1
H58 H 0.237760 0.108697 1.014095 0.072 Uiso 0.5 1 calc R U P G 1
C59 C 0.2754(6) 0.0244(3) 0.9235(4) 0.053(2) Uani 0.5 1 d DG U P G 1
C60 C 0.3296(6) 0.0121(3) 0.8548(4) 0.064(2) Uani 0.5 1 d DG U P G 1
H60 H 0.330052 -0.039839 0.824970 0.077 Uiso 0.5 1 calc R U P G 1
C61 C 0.3833(6) 0.0757(4) 0.8297(4) 0.061(2) Uani 0.5 1 d DG U P G 1
H61 H 0.420358 0.067303 0.782723 0.073 Uiso 0.5 1 calc R U P G 1
C62 C 0.2096(12) -0.1152(5) 0.9039(8) 0.074(3) Uani 0.5 1 d D U P G 1
H62A H 0.164276 -0.150556 0.929815 0.111 Uiso 0.5 1 calc R U P G 1
H62B H 0.176164 -0.118035 0.851439 0.111 Uiso 0.5 1 calc R U P G 1
H62C H 0.284215 -0.130947 0.900096 0.111 Uiso 0.5 1 calc R U P G 1
O4' O 0.1523(13) -0.0284(6) 0.9227(8) 0.0626(17) Uani 0.25 1 d D . P J 2
C55' C 0.4371(12) 0.2138(10) 0.8417(10) 0.079(3) Uani 0.25 1 d D . P J 2
H55C H 0.452542 0.257664 0.887974 0.095 Uiso 0.25 1 calc R U P J 2
H55D H 0.508154 0.193963 0.827825 0.095 Uiso 0.25 1 calc R U P J 2
C56' C 0.3615(9) 0.1492(7) 0.8627(7) 0.068(2) Uani 0.25 1 d DG . P J 2
C57' C 0.3234(15) 0.1586(6) 0.9372(6) 0.0536(16) Uani 0.25 1 d DG . P J 2
H57' H 0.347350 0.205311 0.975250 0.064 Uiso 0.25 1 calc R U P J 2
C58' C 0.2502(15) 0.0998(7) 0.9560(6) 0.060(2) Uani 0.25 1 d DG . P J 2
H58' H 0.224193 0.106205 1.006883 0.072 Uiso 0.25 1 calc R U P J 2
C59' C 0.2152(12) 0.0315(6) 0.9003(7) 0.053(2) Uani 0.25 1 d DG . P J 2
C60' C 0.2533(12) 0.0221(6) 0.8258(6) 0.064(2) Uani 0.25 1 d DG . P J 2
H60' H 0.229293 -0.024619 0.787776 0.077 Uiso 0.25 1 calc R U P J 2
C61' C 0.3264(10) 0.0809(8) 0.8070(6) 0.061(2) Uani 0.25 1 d DG . P J 2
H61' H 0.352450 0.074486 0.756141 0.073 Uiso 0.25 1 calc R U P J 2
C62' C 0.147(3) -0.1067(10) 0.8771(15) 0.074(3) Uani 0.25 1 d D . P J 2
H62D H 0.098412 -0.142477 0.900828 0.111 Uiso 0.25 1 calc R U P J 2
H62E H 0.116556 -0.108167 0.823989 0.111 Uiso 0.25 1 calc R U P J 2
H62F H 0.220886 -0.123130 0.875128 0.111 Uiso 0.25 1 calc R U P J 2
O4" O 0.0070(9) 0.0004(7) 0.8438(8) 0.0626(17) Uani 0.25 1 d D . P M 3
C55" C 0.4049(9) 0.1917(8) 0.8290(9) 0.079(3) Uani 0.25 1 d D . P M 3
H55E H 0.429375 0.223340 0.881781 0.095 Uiso 0.25 1 calc R U P M 3
H55F H 0.462920 0.158002 0.811258 0.095 Uiso 0.25 1 calc R U P M 3
C56" C 0.2994(7) 0.1410(5) 0.8328(6) 0.068(2) Uani 0.25 1 d DG . P M 3
C57" C 0.2622(9) 0.1343(6) 0.9052(5) 0.0536(16) Uani 0.25 1 d DG . P M 3
H57" H 0.303757 0.161896 0.951677 0.064 Uiso 0.25 1 calc R U P M 3
C58" C 0.1643(9) 0.0871(8) 0.9094(5) 0.060(2) Uani 0.25 1 d DG . P M 3
H58" H 0.138842 0.082489 0.958880 0.072 Uiso 0.25 1 calc R U P M 3
C59" C 0.1035(8) 0.0467(7) 0.8414(6) 0.053(2) Uani 0.25 1 d DG . P M 3
C60" C 0.1406(9) 0.0534(8) 0.7691(5) 0.064(2) Uani 0.25 1 d G . P M 3
H60" H 0.099097 0.025767 0.722550 0.077 Uiso 0.25 1 calc R U P M 3
C61" C 0.2386(9) 0.1006(7) 0.7648(5) 0.061(2) Uani 0.25 1 d DG . P M 3
H61" H 0.264011 0.105174 0.715346 0.073 Uiso 0.25 1 calc R U P M 3
C62" C -0.030(2) -0.0072(14) 0.9184(10) 0.074(3) Uani 0.25 1 d D . P M 3
H62G H -0.099708 -0.041908 0.911340 0.111 Uiso 0.25 1 calc R U P M 3
H62H H 0.026050 -0.029542 0.946165 0.111 Uiso 0.25 1 calc R U P M 3
H62I H -0.040484 0.044804 0.948871 0.111 Uiso 0.25 1 calc R U P M 3
C63 C 0.6842(4) 0.5719(3) 0.9962(2) 0.0463(11) Uani 1 1 d . . . . .
H63A H 0.688944 0.592162 1.053461 0.056 Uiso 1 1 calc R U . . .
H63B H 0.605011 0.561312 0.977646 0.056 Uiso 1 1 calc R U . . .
C64 C 0.7416(2) 0.63299(16) 0.95752(14) 0.0418(10) Uani 1 1 d G . . . .
C65 C 0.7016(2) 0.63806(17) 0.88354(15) 0.0494(11) Uani 1 1 d G . . . .
H65 H 0.638726 0.603741 0.858454 0.059 Uiso 1 1 calc R U . . .
C66 C 0.7537(2) 0.69334(18) 0.84625(13) 0.0523(12) Uani 1 1 d G . . . .
H66 H 0.726360 0.696802 0.795692 0.063 Uiso 1 1 calc R U . . .
C67 C 0.8457(2) 0.74355(16) 0.88295(17) 0.0470(11) Uani 1 1 d G . . . .
C68 C 0.8857(2) 0.73848(17) 0.95694(17) 0.0534(12) Uani 1 1 d G . . . .
H68 H 0.948659 0.772802 0.982017 0.064 Uiso 1 1 calc R U . . .
C69 C 0.8337(2) 0.68320(19) 0.99422(12) 0.0507(12) Uani 1 1 d G . . . .
H69 H 0.861027 0.679741 1.044780 0.061 Uiso 1 1 calc R U . . .
C70 C 0.8694(6) 0.8004(4) 0.7716(4) 0.0765(17) Uani 1 1 d . . . . .
H70A H 0.913940 0.843863 0.755773 0.115 Uiso 1 1 calc R U . . .
H70B H 0.882685 0.750365 0.738292 0.115 Uiso 1 1 calc R U . . .
H70C H 0.790879 0.806966 0.765994 0.115 Uiso 1 1 calc R U . . .
C71 C 0.0321(3) 0.6033(2) 0.8444(2) 0.0383(9) Uani 1 1 d . . . . .
H71A H 0.067362 0.637121 0.893600 0.046 Uiso 1 1 calc R U . . .
H71B H -0.048938 0.597730 0.848653 0.046 Uiso 1 1 calc R U . . .
C72 C 0.0600(2) 0.64146(15) 0.77670(12) 0.0355(9) Uani 1 1 d G . . . .
C73 C -0.00328(18) 0.61556(14) 0.70632(15) 0.0406(10) Uani 1 1 d G . . . .
H73 H -0.062030 0.574043 0.701140 0.049 Uiso 1 1 calc R U . . .
C74 C 0.0194(2) 0.65042(15) 0.64353(12) 0.0393(9) Uani 1 1 d G . . . .
H74 H -0.023799 0.632719 0.595429 0.047 Uiso 1 1 calc R U . . .
C75 C 0.1054(2) 0.71117(15) 0.65111(12) 0.0345(8) Uani 1 1 d G . . . .
C76 C 0.16866(19) 0.73707(14) 0.72148(14) 0.0391(9) Uani 1 1 d G . . . .
H76 H 0.227409 0.778591 0.726664 0.047 Uiso 1 1 calc R U . . .
C77 C 0.1459(2) 0.70222(15) 0.78428(11) 0.0376(9) Uani 1 1 d G . . . .
H77 H 0.189180 0.719916 0.832375 0.045 Uiso 1 1 calc R U . . .
C78 C 0.0693(4) 0.7244(3) 0.5190(3) 0.0480(11) Uani 1 1 d . . . . .
H78A H 0.096630 0.756819 0.482848 0.072 Uiso 1 1 calc R U . . .
H78B H 0.077358 0.669170 0.497363 0.072 Uiso 1 1 calc R U . . .
H78C H -0.008887 0.729923 0.526264 0.072 Uiso 1 1 calc R U . . .


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 C22 2.061(4) . ?
Cu1 C21 2.134(4) . ?
Cu1 Cl6 2.2817(12) . ?
Cu1 Cl1 2.3512(10) . ?
Cu1 Cl2 2.4217(10) . ?
Cu2 C25 2.081(3) . ?
Cu2 C30 2.146(4) . ?
Cu2 Cl7 2.3047(11) . ?
Cu2 Cl3 2.3720(11) . ?
Cu2 Cl2 2.3820(11) . ?
Cu3 C28 2.042(3) . ?
Cu3 C29 2.194(3) . ?
Cu3 Cl8 2.2652(10) . ?
Cu3 Cl4 2.3604(10) . ?
Cu3 Cl3 2.3760(11) . ?
Cu4 C18 2.072(3) . ?
Cu4 C19 2.135(3) . ?
Cu4 Cl9 2.2745(11) . ?
Cu4 Cl4 2.3948(10) . ?
Cu4 Cl5 2.4005(11) . ?
Cu5 C3 2.041(3) . ?
Cu5 C20 2.096(3) . ?
Cu5 Cl10 2.2455(10) . ?
Cu5 Cl1 2.3709(12) . ?
Cu5 Cl5 2.4132(10) . ?
O5 C67 1.358(4) . ?
O5 C70 1.437(7) . ?
O6 C75 1.368(3) . ?
O6 C78 1.442(5) . ?
N1 C31 1.496(9) . ?
N2 C39 1.532(7) . ?
N3 C47 1.470(7) . ?
N4 C55 1.533(7) . ?
N2' C39' 1.432(8) . ?
N3' C47' 1.558(8) . ?
N4' C55' 1.490(9) . ?
N2" C39" 1.518(8) . ?
N3" C47" 1.515(9) . ?
N4" C55" 1.464(9) . ?
N5 C63 1.499(6) . ?
N6 C71 1.501(5) . ?
C1 C2 1.380(5) . ?
C1 C9 1.434(5) 2_666 ?
C1 C18 1.473(5) . ?
C2 C12 1.445(5) 2_666 ?
C2 C3 1.468(5) . ?
C3 C20 1.432(5) . ?
C3 C4 1.463(5) . ?
C4 C5 1.388(5) . ?
C4 C13 1.441(5) 2_666 ?
C5 C6 1.442(5) . ?
C5 C22 1.470(5) . ?
C6 C15 1.397(5) 2_666 ?
C6 C7 1.444(5) . ?
C7 C8 1.391(5) . ?
C7 C23 1.443(5) . ?
C8 C17 1.445(5) 2_666 ?
C8 C9 1.449(5) . ?
C9 C10 1.404(5) . ?
C10 C24 1.439(5) . ?
C10 C11 1.445(5) . ?
C11 C12 1.389(5) . ?
C11 C26 1.440(5) . ?
C12 C13 1.447(5) . ?
C13 C14 1.397(5) . ?
C14 C15 1.444(5) . ?
C14 C27 1.446(5) . ?
C15 C16 1.443(5) . ?
C16 C17 1.388(5) . ?
C16 C28 1.458(5) . ?
C17 C18 1.462(5) . ?
C18 C19 1.420(5) . ?
C19 C29 1.474(5) . ?
C19 C20 1.484(5) . ?
C20 C21 1.474(5) . ?
C21 C22 1.419(5) . ?
C21 C30 1.474(5) . ?
C22 C23 1.471(5) . ?
C23 C24 1.390(5) . ?
C24 C25 1.467(5) . ?
C25 C30 1.422(5) . ?
C25 C26 1.469(5) . ?
C26 C27 1.377(5) . ?
C27 C28 1.461(5) . ?
C28 C29 1.420(5) . ?
C29 C30 1.468(5) . ?
O1 C35 1.372(5) . ?
O1 C38 1.432(8) . ?
C31 C32 1.495(6) . ?
C32 C33 1.3900 . ?
C32 C37 1.3900 . ?
C33 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C36 C37 1.3900 . ?
O2 C43 1.370(5) . ?
O2 C46 1.435(8) . ?
C39 C40 1.503(6) . ?
C40 C41 1.3900 . ?
C40 C45 1.3900 . ?
C41 C42 1.3900 . ?
C42 C43 1.3900 . ?
C43 C44 1.3900 . ?
C44 C45 1.3900 . ?
O2' C43' 1.367(6) . ?
O2' C46' 1.424(10) . ?
C39' C40' 1.488(6) . ?
C40' C41' 1.3900 . ?
C40' C45' 1.3900 . ?
C41' C42' 1.3900 . ?
C42' C43' 1.3900 . ?
C43' C44' 1.3900 . ?
C44' C45' 1.3900 . ?
O2" C43" 1.364(6) . ?
O2" C46" 1.426(10) . ?
C39" C40" 1.500(6) . ?
C40" C41" 1.3900 . ?
C40" C45" 1.3900 . ?
C41" C42" 1.3900 . ?
C42" C43" 1.3900 . ?
C43" C44" 1.3900 . ?
C44" C45" 1.3900 . ?
O3 C51 1.371(5) . ?
O3 C54 1.422(9) . ?
C47 C48 1.495(6) . ?
C48 C49 1.3900 . ?
C48 C53 1.3900 . ?
C49 C50 1.3900 . ?
C50 C51 1.3900 . ?
C51 C52 1.3900 . ?
C52 C53 1.3900 . ?
O3' C51' 1.359(6) . ?
O3' C54' 1.419(10) . ?
C47' C48' 1.505(6) . ?
C48' C49' 1.3900 . ?
C48' C53' 1.3900 . ?
C49' C50' 1.3900 . ?
C50' C51' 1.3900 . ?
C51' C52' 1.3900 . ?
C52' C53' 1.3900 . ?
O3" C51" 1.387(9) . ?
O3" C54" 1.426(10) . ?
C47" C48" 1.503(6) . ?
C48" C49" 1.3900 . ?
C48" C53" 1.3900 . ?
C49" C50" 1.3900 . ?
C50" C51" 1.3900 . ?
C51" C52" 1.3900 . ?
C52" C53" 1.3900 . ?
O4 C59 1.378(5) . ?
O4 C62 1.426(8) . ?
C55 C56 1.504(6) . ?
C56 C57 1.3900 . ?
C56 C61 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C60 C61 1.3900 . ?
O4' C59' 1.365(6) . ?
O4' C62' 1.430(10) . ?
C55' C56' 1.496(6) . ?
C56' C57' 1.3900 . ?
C56' C61' 1.3900 . ?
C57' C58' 1.3900 . ?
C58' C59' 1.3900 . ?
C59' C60' 1.3900 . ?
C60' C61' 1.3900 . ?
O4" C59" 1.361(8) . ?
O4" C62" 1.429(10) . ?
C55" C56" 1.494(6) . ?
C56" C57" 1.3900 . ?
C56" C61" 1.3900 . ?
C57" C58" 1.3900 . ?
C58" C59" 1.3900 . ?
C59" C60" 1.3900 . ?
C60" C61" 1.3900 . ?
C63 C64 1.508(5) . ?
C64 C65 1.3900 . ?
C64 C69 1.3900 . ?
C65 C66 1.3900 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C68 C69 1.3900 . ?
C71 C72 1.513(4) . ?
C72 C73 1.3900 . ?
C72 C77 1.3900 . ?
C73 C74 1.3900 . ?
C74 C75 1.3900 . ?
C75 C76 1.3900 . ?
C76 C77 1.3900 . ?

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
C22 Cu1 C21 39.50(13) . . ?
C22 Cu1 Cl6 99.30(11) . . ?
C21 Cu1 Cl6 138.55(10) . . ?
C22 Cu1 Cl1 121.34(10) . . ?
C21 Cu1 Cl1 102.50(10) . . ?
Cl6 Cu1 Cl1 106.15(4) . . ?
C22 Cu1 Cl2 124.57(10) . . ?
C21 Cu1 Cl2 99.44(9) . . ?
Cl6 Cu1 Cl2 105.30(5) . . ?
Cl1 Cu1 Cl2 98.26(4) . . ?
C25 Cu2 C30 39.29(13) . . ?
C25 Cu2 Cl7 103.81(10) . . ?
C30 Cu2 Cl7 142.01(10) . . ?
C25 Cu2 Cl3 113.97(10) . . ?
C30 Cu2 Cl3 98.14(10) . . ?
Cl7 Cu2 Cl3 109.03(4) . . ?
C25 Cu2 Cl2 126.89(10) . . ?
C30 Cu2 Cl2 100.78(10) . . ?
Cl7 Cu2 Cl2 98.60(4) . . ?
Cl3 Cu2 Cl2 102.70(4) . . ?
C28 Cu3 C29 38.97(14) . . ?
C28 Cu3 Cl8 99.62(10) . . ?
C29 Cu3 Cl8 138.50(10) . . ?
C28 Cu3 Cl4 118.33(10) . . ?
C29 Cu3 Cl4 98.10(9) . . ?
Cl8 Cu3 Cl4 103.50(4) . . ?
C28 Cu3 Cl3 115.50(11) . . ?
C29 Cu3 Cl3 96.83(10) . . ?
Cl8 Cu3 Cl3 108.17(4) . . ?
Cl4 Cu3 Cl3 109.92(4) . . ?
C18 Cu4 C19 39.42(14) . . ?
C18 Cu4 Cl9 103.05(11) . . ?
C19 Cu4 Cl9 141.53(10) . . ?
C18 Cu4 Cl4 115.30(10) . . ?
C19 Cu4 Cl4 98.41(9) . . ?
Cl9 Cu4 Cl4 109.35(4) . . ?
C18 Cu4 Cl5 126.72(10) . . ?
C19 Cu4 Cl5 99.92(10) . . ?
Cl9 Cu4 Cl5 100.73(4) . . ?
Cl4 Cu4 Cl5 100.20(4) . . ?
C3 Cu5 C20 40.48(13) . . ?
C3 Cu5 Cl10 100.39(10) . . ?
C20 Cu5 Cl10 140.69(10) . . ?
C3 Cu5 Cl1 122.12(11) . . ?
C20 Cu5 Cl1 102.91(11) . . ?
Cl10 Cu5 Cl1 103.90(4) . . ?
C3 Cu5 Cl5 125.79(10) . . ?
C20 Cu5 Cl5 99.81(9) . . ?
Cl10 Cu5 Cl5 104.75(4) . . ?
Cl1 Cu5 Cl5 97.18(4) . . ?
Cu1 Cl1 Cu5 94.91(4) . . ?
Cu2 Cl2 Cu1 92.29(4) . . ?
Cu2 Cl3 Cu3 101.74(4) . . ?
Cu3 Cl4 Cu4 100.26(3) . . ?
Cu4 Cl5 Cu5 91.63(3) . . ?
C67 O5 C70 117.2(4) . . ?
C75 O6 C78 117.6(3) . . ?
C2 C1 C9 120.2(3) . 2_666 ?
C2 C1 C18 120.4(3) . . ?
C9 C1 C18 108.3(3) 2_666 . ?
C1 C2 C12 119.9(3) . 2_666 ?
C1 C2 C3 121.3(3) . . ?
C12 C2 C3 108.3(3) 2_666 . ?
C20 C3 C4 118.9(3) . . ?
C20 C3 C2 119.3(3) . . ?
C4 C3 C2 106.9(3) . . ?
C20 C3 Cu5 71.8(2) . . ?
C4 C3 Cu5 118.0(3) . . ?
C2 C3 Cu5 119.2(2) . . ?
C5 C4 C13 120.3(3) . 2_666 ?
C5 C4 C3 121.1(3) . . ?
C13 C4 C3 108.1(3) 2_666 . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C22 120.8(3) . . ?
C6 C5 C22 108.1(3) . . ?
C15 C6 C5 120.3(3) 2_666 . ?
C15 C6 C7 119.2(3) 2_666 . ?
C5 C6 C7 108.7(3) . . ?
C8 C7 C23 120.1(3) . . ?
C8 C7 C6 120.1(3) . . ?
C23 C7 C6 108.1(3) . . ?
C7 C8 C17 120.4(3) . 2_666 ?
C7 C8 C9 120.1(3) . . ?
C17 C8 C9 108.0(3) 2_666 . ?
C10 C9 C1 120.5(3) . 2_666 ?
C10 C9 C8 119.2(3) . . ?
C1 C9 C8 108.6(3) 2_666 . ?
C9 C10 C24 120.5(3) . . ?
C9 C10 C11 119.2(3) . . ?
C24 C10 C11 108.5(3) . . ?
C12 C11 C26 120.6(3) . . ?
C12 C11 C10 119.8(3) . . ?
C26 C11 C10 108.3(3) . . ?
C11 C12 C2 120.5(3) . 2_666 ?
C11 C12 C13 119.8(3) . . ?
C2 C12 C13 107.9(3) 2_666 . ?
C14 C13 C4 120.3(3) . 2_666 ?
C14 C13 C12 119.1(3) . . ?
C4 C13 C12 108.8(3) 2_666 . ?
C13 C14 C15 119.5(3) . . ?
C13 C14 C27 120.6(3) . . ?
C15 C14 C27 108.4(3) . . ?
C6 C15 C16 120.6(3) 2_666 . ?
C6 C15 C14 119.9(3) 2_666 . ?
C16 C15 C14 108.0(3) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 C28 121.1(3) . . ?
C15 C16 C28 108.4(3) . . ?
C16 C17 C8 119.7(3) . 2_666 ?
C16 C17 C18 120.8(3) . . ?
C8 C17 C18 108.5(3) 2_666 . ?
C19 C18 C17 119.1(3) . . ?
C19 C18 C1 120.0(3) . . ?
C17 C18 C1 106.6(3) . . ?
C19 C18 Cu4 72.65(19) . . ?
C17 C18 Cu4 120.2(2) . . ?
C1 C18 Cu4 115.8(2) . . ?
C18 C19 C29 120.1(3) . . ?
C18 C19 C20 119.5(3) . . ?
C29 C19 C20 107.7(3) . . ?
C18 C19 Cu4 67.92(19) . . ?
C29 C19 Cu4 121.3(2) . . ?
C20 C19 Cu4 116.4(2) . . ?
C3 C20 C21 120.1(3) . . ?
C3 C20 C19 119.5(3) . . ?
C21 C20 C19 107.8(3) . . ?
C3 C20 Cu5 67.70(19) . . ?
C21 C20 Cu5 118.6(3) . . ?
C19 C20 Cu5 119.1(2) . . ?
C22 C21 C20 119.7(3) . . ?
C22 C21 C30 120.0(3) . . ?
C20 C21 C30 108.1(3) . . ?
C22 C21 Cu1 67.5(2) . . ?
C20 C21 Cu1 118.0(2) . . ?
C30 C21 Cu1 119.0(2) . . ?
C21 C22 C5 119.4(3) . . ?
C21 C22 C23 119.5(3) . . ?
C5 C22 C23 106.5(3) . . ?
C21 C22 Cu1 73.0(2) . . ?
C5 C22 Cu1 117.5(2) . . ?
C23 C22 Cu1 118.5(3) . . ?
C24 C23 C7 120.3(3) . . ?
C24 C23 C22 120.6(3) . . ?
C7 C23 C22 108.4(3) . . ?
C23 C24 C10 119.8(3) . . ?
C23 C24 C25 120.5(3) . . ?
C10 C24 C25 108.2(3) . . ?
C30 C25 C24 119.9(3) . . ?
C30 C25 C26 119.5(3) . . ?
C24 C25 C26 106.7(3) . . ?
C30 C25 Cu2 72.8(2) . . ?
C24 C25 Cu2 115.5(2) . . ?
C26 C25 Cu2 119.9(2) . . ?
C27 C26 C11 120.1(3) . . ?
C27 C26 C25 120.4(3) . . ?
C11 C26 C25 108.2(3) . . ?
C26 C27 C14 119.8(3) . . ?
C26 C27 C28 121.1(3) . . ?
C14 C27 C28 107.9(3) . . ?
C29 C28 C16 119.3(3) . . ?
C29 C28 C27 119.6(3) . . ?
C16 C28 C27 107.1(3) . . ?
C29 C28 Cu3 76.3(2) . . ?
C16 C28 Cu3 115.6(2) . . ?
C27 C28 Cu3 116.6(2) . . ?
C28 C29 C30 119.6(3) . . ?
C28 C29 C19 119.7(3) . . ?
C30 C29 C19 108.4(3) . . ?
C28 C29 Cu3 64.75(18) . . ?
C30 C29 Cu3 120.3(2) . . ?
C19 C29 Cu3 118.9(2) . . ?
C25 C30 C29 119.8(3) . . ?
C25 C30 C21 119.4(3) . . ?
C29 C30 C21 108.1(3) . . ?
C25 C30 Cu2 67.9(2) . . ?
C29 C30 Cu2 121.0(2) . . ?
C21 C30 Cu2 116.4(3) . . ?
C35 O1 C38 119.5(6) . . ?
C32 C31 N1 111.8(7) . . ?
C33 C32 C37 120.0 . . ?
C33 C32 C31 120.6(4) . . ?
C37 C32 C31 119.4(4) . . ?
C34 C33 C32 120.0 . . ?
C35 C34 C33 120.0 . . ?
O1 C35 C34 121.7(4) . . ?
O1 C35 C36 118.3(4) . . ?
C34 C35 C36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C36 C37 C32 120.0 . . ?
C43 O2 C46 118.8(7) . . ?
C40 C39 N2 110.9(4) . . ?
C41 C40 C45 120.0 . . ?
C41 C40 C39 119.9(4) . . ?
C45 C40 C39 120.1(4) . . ?
C42 C41 C40 120.0 . . ?
C41 C42 C43 120.0 . . ?
O2 C43 C44 117.8(4) . . ?
O2 C43 C42 122.1(4) . . ?
C44 C43 C42 120.0 . . ?
C45 C44 C43 120.0 . . ?
C44 C45 C40 120.0 . . ?
C43' O2' C46' 118.4(11) . . ?
N2' C39' C40' 115.8(5) . . ?
C41' C40' C45' 120.0 . . ?
C41' C40' C39' 120.4(5) . . ?
C45' C40' C39' 119.6(5) . . ?
C40' C41' C42' 120.0 . . ?
C41' C42' C43' 120.0 . . ?
O2' C43' C44' 121.2(5) . . ?
O2' C43' C42' 118.6(5) . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C44' C45' C40' 120.0 . . ?
C43" O2" C46" 121.0(12) . . ?
C40" C39" N2" 108.6(5) . . ?
C41" C40" C45" 120.0 . . ?
C41" C40" C39" 120.3(5) . . ?
C45" C40" C39" 119.6(5) . . ?
C42" C41" C40" 120.0 . . ?
C41" C42" C43" 120.0 . . ?
O2" C43" C42" 121.4(5) . . ?
O2" C43" C44" 118.4(5) . . ?
C42" C43" C44" 120.0 . . ?
C43" C44" C45" 120.0 . . ?
C44" C45" C40" 120.0 . . ?
C51 O3 C54 113(3) . . ?
N3 C47 C48 117.5(4) . . ?
C49 C48 C53 120.0 . . ?
C49 C48 C47 118.0(4) . . ?
C53 C48 C47 122.0(4) . . ?
C48 C49 C50 120.0 . . ?
C49 C50 C51 120.0 . . ?
O3 C51 C52 123.1(4) . . ?
O3 C51 C50 116.8(4) . . ?
C52 C51 C50 120.0 . . ?
C53 C52 C51 120.0 . . ?
C52 C53 C48 120.0 . . ?
C51' O3' C54' 122.7(15) . . ?
C48' C47' N3' 103.5(4) . . ?
C49' C48' C53' 120.0 . . ?
C49' C48' C47' 120.0(5) . . ?
C53' C48' C47' 120.0(5) . . ?
C48' C49' C50' 120.0 . . ?
C51' C50' C49' 120.0 . . ?
O3' C51' C50' 121.6(5) . . ?
O3' C51' C52' 118.3(5) . . ?
C50' C51' C52' 120.0 . . ?
C51' C52' C53' 120.0 . . ?
C52' C53' C48' 120.0 . . ?
C51" O3" C54" 127(6) . . ?
C48" C47" N3" 110.3(6) . . ?
C49" C48" C53" 120.0 . . ?
C49" C48" C47" 118.7(5) . . ?
C53" C48" C47" 121.3(5) . . ?
C48" C49" C50" 120.0 . . ?
C51" C50" C49" 120.0 . . ?
O3" C51" C50" 116.6(8) . . ?
O3" C51" C52" 123.4(8) . . ?
C50" C51" C52" 120.0 . . ?
C53" C52" C51" 120.0 . . ?
C52" C53" C48" 120.0 . . ?
C59 O4 C62 120.4(7) . . ?
C56 C55 N4 117.4(4) . . ?
C57 C56 C61 120.0 . . ?
C57 C56 C55 120.3(4) . . ?
C61 C56 C55 119.7(4) . . ?
C58 C57 C56 120.0 . . ?
C59 C58 C57 120.0 . . ?
O4 C59 C58 118.0(4) . . ?
O4 C59 C60 121.9(4) . . ?
C58 C59 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C60 C61 C56 120.0 . . ?
C59' O4' C62' 119.5(14) . . ?
N4' C55' C56' 113.5(6) . . ?
C57' C56' C61' 120.0 . . ?
C57' C56' C55' 120.0(4) . . ?
C61' C56' C55' 120.0(4) . . ?
C56' C57' C58' 120.0 . . ?
C59' C58' C57' 120.0 . . ?
O4' C59' C58' 118.5(5) . . ?
O4' C59' C60' 121.2(5) . . ?
C58' C59' C60' 120.0 . . ?
C61' C60' C59' 120.0 . . ?
C60' C61' C56' 120.0 . . ?
C59" O4" C62" 118.3(13) . . ?
N4" C55" C56" 111.3(6) . . ?
C57" C56" C61" 120.0 . . ?
C57" C56" C55" 119.5(5) . . ?
C61" C56" C55" 120.5(5) . . ?
C56" C57" C58" 120.0 . . ?
C59" C58" C57" 120.0 . . ?
O4" C59" C60" 118.7(7) . . ?
O4" C59" C58" 121.3(7) . . ?
C60" C59" C58" 120.0 . . ?
C59" C60" C61" 120.0 . . ?
C60" C61" C56" 120.0 . . ?
N5 C63 C64 110.5(3) . . ?
C65 C64 C69 120.0 . . ?
C65 C64 C63 118.8(2) . . ?
C69 C64 C63 121.2(2) . . ?
C64 C65 C66 120.0 . . ?
C67 C66 C65 120.0 . . ?
O5 C67 C66 123.8(3) . . ?
O5 C67 C68 116.1(3) . . ?
C66 C67 C68 120.0 . . ?
C69 C68 C67 120.0 . . ?
C68 C69 C64 120.0 . . ?
N6 C71 C72 110.4(3) . . ?
C73 C72 C77 120.0 . . ?
C73 C72 C71 118.8(2) . . ?
C77 C72 C71 121.2(2) . . ?
C74 C73 C72 120.0 . . ?
C73 C74 C75 120.0 . . ?
O6 C75 C76 115.9(2) . . ?
O6 C75 C74 124.1(2) . . ?
C76 C75 C74 120.0 . . ?
C77 C76 C75 120.0 . . ?
C76 C77 C72 120.0 . . ?

_refine_diff_density_max         1.044
_refine_diff_density_min         -0.618
_refine_diff_density_rms         0.084



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

data_2
_database_code_depnum_ccdc_archive 'CCDC 2358411'
loop_
_audit_author_name
_audit_author_address
'Shun-Ze Zhan'
;Shantou University
China
;
_audit_update_record             
;
2024-05-28 deposited with the CCDC.	2024-10-25 downloaded from the CCDC.
;
_audit_creation_date             2024-05-28
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C122 H36 Cu13 F30 N6 O32, 7(C6 H6)'
_chemical_formula_sum            'C164 H78 Cu13 F30 N6 O32'
_chemical_formula_weight         4040.34
_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'
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'
F F 0.0727 0.0534 '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'

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

_cell_length_a                   15.5866(4)
_cell_length_b                   16.3903(5)
_cell_length_c                   16.9027(4)
_cell_angle_alpha                103.034(2)
_cell_angle_beta                 112.931(2)
_cell_angle_gamma                99.251(2)
_cell_volume                     3722.69(18)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    17687
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      69.7240
_cell_measurement_theta_min      2.8610
_shelx_estimated_absorpt_T_max   0.818
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    2.998
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.757
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2007
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            38223
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.946
_diffrn_reflns_theta_min         2.880
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10942
_reflns_number_total             13503
_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       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.92a (Rigaku OD, 2023)'
_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    ?
_refine_diff_density_max         1.923
_refine_diff_density_min         -1.784
_refine_diff_density_rms         0.111
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1120
_refine_ls_number_reflns         13503
_refine_ls_number_restraints     98
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0926P)²+8.4596P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1547
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C31-C32 = C33-C34 = C35-C36 = C37-C38 = C39-C40
 1.54 with sigma of 0.01
 C31-O1 = C31-O2 = C33-O3 = C33-O4 = C35-O5 = C35-O6 = C37-O7 = C37-O8 = C39-
 O9 = C39-O10
 1.25 with sigma of 0.01
 C32-F1 = C32-F2 = C32-F3 = C34-F4 = C34-F5 = C34-F6 = C36-F7 = C36-F8 = C36-
 F9 = C38-F10 = C38-F11 = C38-F12 = C40-F13 = C40-F14 = C40-F15 = C32-F1' = C32-
 F2' = C32-F3' = C34-F4' = C34-F5' = C34-F6'
 1.35 with sigma of 0.01
 O1-O2 = O3-O4 = O5-O6 = O7-O8 = O9-O10
 2.25 with sigma of 0.01
 F1-F2 = F1-F3 = F2-F3 = F4-F5 = F4-F6 = F5-F6 = F7-F8 = F7-F9 = F8-F9 = F10-
 F11 = F10-F12 = F11-F12 = F13-F14 = F13-F15 = F14-F15 = F1'-F2' = F1'-F3' =
 F2'-F3' = F4'-F5' = F4'-F6' = F5'-F6'
 2.15 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F1) \\sim Ueq, Uanis(F2) \\sim Ueq, Uanis(F3) \\sim Ueq, Uanis(F4) \\sim
Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F1) = Uanis(F1')
Uanis(F2) = Uanis(F2')
Uanis(F3) = Uanis(F3')
Uanis(F4) = Uanis(F4')
Uanis(F5) = Uanis(F5')
Uanis(F6) = Uanis(F6')
4. Others
 Fixed Sof: F1(0.5) F2(0.5) F3(0.5) F4(0.5) F5(0.5) F6(0.5) F1'(0.5) F2'(0.5)
 F3'(0.5) F4'(0.5) F5'(0.5) F6'(0.5) C80(0.5) H80(0.5) C81(0.5) H81(0.5)
 C82(0.5) H82(0.5) C83(0.5) H83(0.5) C84(0.5) H84(0.5) C85(0.5) H85(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C43(H43), C44(H44), C46(H46), C50(H50), C51(H51), C53(H53), C57(H57),
 C58(H58), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C66(H66), C67(H67),
  C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C81(H81), C82(H82),
  C83(H83), C84(H84), C85(H85)
5.b Fitted hexagon refined as free rotating group:
 C68(C69,C70,C71,C72,C73), C74(C75,C76,C77,C78,C79), C80(C81,C82,C83,C84,C85)
5.c Idealised Me refined as rotating group:
 C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C61(H61A,H61B,H61C)
;
_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
Cu6 Cu 1.000000 1.000000 1.000000 0.0266(2) Uani 1 2 d S . P . .
Cu1 Cu 0.71016(4) 0.83763(4) 0.68634(4) 0.02417(15) Uani 1 1 d . . . . .
Cu8 Cu 0.500000 1.000000 0.500000 0.0273(2) Uani 1 2 d S . P . .
Cu2 Cu 0.72079(4) 0.77804(4) 0.47963(4) 0.02695(15) Uani 1 1 d . . . . .
Cu3 Cu 0.67226(4) 0.62469(4) 0.31094(4) 0.02452(15) Uani 1 1 d . . . . .
Cu7 Cu 0.500000 0.500000 0.000000 0.02544(19) Uani 1 2 d S . P . .
Cu4 Cu 0.51495(4) 0.40290(4) 0.17732(4) 0.02412(15) Uani 1 1 d . . . . .
Cu5 Cu 0.39425(4) 0.24035(4) 0.18693(4) 0.02490(15) Uani 1 1 d . . . . .
F1 F 0.6534(6) 1.0905(6) 0.8095(7) 0.071(3) Uani 0.5 1 d D U P A 1
F2 F 0.6649(12) 1.0531(7) 0.9244(5) 0.071(3) Uani 0.5 1 d D U P A 1
F3 F 0.5257(6) 1.0117(11) 0.8104(12) 0.056(2) Uani 0.5 1 d D U P A 1
F4 F 0.5022(6) 0.8190(6) 0.2010(7) 0.136(4) Uani 0.5 1 d D U P B 1
F5 F 0.6038(8) 0.8064(9) 0.1493(6) 0.080(3) Uani 0.5 1 d D U P B 1
F6 F 0.6314(8) 0.9218(4) 0.2576(5) 0.084(2) Uani 0.5 1 d D U P B 1
F1' F 0.5993(6) 1.0661(6) 0.7681(6) 0.071(3) Uani 0.5 1 d D . P A 2
F2' F 0.6760(11) 1.0770(7) 0.9118(5) 0.071(3) Uani 0.5 1 d D . P A 2
F3' F 0.5302(6) 0.9978(12) 0.8307(12) 0.056(2) Uani 0.5 1 d D . P A 2
F4' F 0.5727(8) 0.8977(7) 0.2672(6) 0.136(4) Uani 0.5 1 d D . P B 2
F5' F 0.5616(7) 0.8041(9) 0.1460(5) 0.080(3) Uani 0.5 1 d D . P B 2
F6' F 0.6974(6) 0.8984(5) 0.2473(5) 0.084(2) Uani 0.5 1 d D . P B 2
F7 F 1.0474(2) 0.8233(2) 0.57950(19) 0.0585(9) Uani 1 1 d D . . . .
F8 F 1.0032(2) 0.8494(2) 0.4509(2) 0.0635(10) Uani 1 1 d D . . . .
F9 F 1.0232(2) 0.7248(2) 0.4596(2) 0.0648(10) Uani 1 1 d D . . . .
F10 F 0.1891(2) 0.20716(17) -0.10550(18) 0.0498(8) Uani 1 1 d D . . . .
F11 F 0.1866(2) 0.3374(2) -0.0500(2) 0.0560(8) Uani 1 1 d D . . . .
F12 F 0.2748(2) 0.3147(2) -0.11848(17) 0.0450(7) Uani 1 1 d D . . . .
F13 F 0.6723(4) 0.2423(3) 0.0551(4) 0.1006(18) Uani 1 1 d D . . . .
F14 F 0.5551(3) 0.1362(3) 0.0217(3) 0.0844(13) Uani 1 1 d D . . . .
F15 F 0.6784(3) 0.1702(3) 0.1468(3) 0.0868(14) Uani 1 1 d D . . . .
O1 O 0.6733(2) 0.93688(19) 0.74028(19) 0.0311(7) Uani 1 1 d D . . . .
O2 O 0.6372(2) 0.88806(18) 0.8413(2) 0.0332(7) Uani 1 1 d D . . . .
O3 O 0.6695(3) 0.8237(2) 0.3754(2) 0.0459(9) Uani 1 1 d D . . . .
O4 O 0.6461(2) 0.71493(19) 0.2546(2) 0.0348(7) Uani 1 1 d D . . . .
O5 O 0.8600(2) 0.8123(2) 0.5157(2) 0.0434(8) Uani 1 1 d D . . . .
O6 O 0.8328(2) 0.6886(2) 0.4083(2) 0.0372(7) Uani 1 1 d D . . . .
O7 O 0.3977(2) 0.36525(18) 0.05781(18) 0.0284(6) Uani 1 1 d D . . . .
O8 O 0.3134(2) 0.24334(18) 0.06403(19) 0.0297(7) Uani 1 1 d D . . . .
O9 O 0.5959(2) 0.34158(18) 0.1360(2) 0.0307(7) Uani 1 1 d D . . . .
O10 O 0.5250(2) 0.2290(2) 0.1649(2) 0.0370(7) Uani 1 1 d D . . . .
O11 O 0.8514(2) 0.87746(19) 0.73806(18) 0.0288(6) Uani 1 1 d . . . . .
O12 O 0.8876(2) 0.94383(19) 0.88314(18) 0.0278(6) Uani 1 1 d . . . . .
O13 O 0.7103(2) 0.88970(19) 0.57253(19) 0.0272(6) Uani 1 1 d . . . . .
O14 O 0.5714(2) 0.9235(2) 0.5473(2) 0.0311(7) Uani 1 1 d . . . . .
O15 O 0.7252(2) 0.55919(19) 0.23217(18) 0.0272(6) Uani 1 1 d . . . . .
O16 O 0.5716(2) 0.52430(19) 0.12995(18) 0.0257(6) Uani 1 1 d . . . . .
N1 N 1.0730(3) 0.9923(2) 0.9279(2) 0.0271(8) Uani 1 1 d . . . . .
N2 N 0.6041(3) 1.0349(2) 0.4676(2) 0.0264(7) Uani 1 1 d . . . . .
N3 N 0.6085(3) 0.4559(2) -0.0030(2) 0.0260(7) Uani 1 1 d . . . . .
C1 C 0.5952(3) 0.7324(3) 0.6230(3) 0.0235(8) Uani 1 1 d . . . . .
C2 C 0.6802(3) 0.7103(3) 0.6224(3) 0.0233(8) Uani 1 1 d . . . . .
C3 C 0.7183(3) 0.6506(3) 0.6707(3) 0.0230(8) Uani 1 1 d . . . . .
C4 C 0.7519(3) 0.5934(3) 0.6186(3) 0.0240(8) Uani 1 1 d . . . . .
C5 C 0.7472(3) 0.5084(3) 0.6213(3) 0.0230(8) Uani 1 1 d . . . . .
C6 C 0.7173(3) 0.4384(3) 0.5380(3) 0.0233(8) Uani 1 1 d . . . . .
C7 C 0.6943(3) 0.4567(3) 0.4570(3) 0.0236(8) Uani 1 1 d . . . . .
C8 C 0.6126(3) 0.3996(3) 0.3741(3) 0.0224(8) Uani 1 1 d . . . . .
C9 C 0.5542(3) 0.3281(3) 0.3767(3) 0.0221(8) Uani 1 1 d . . . . .
C10 C 0.4489(3) 0.3008(3) 0.3219(3) 0.0233(8) Uani 1 1 d . . . . .
C11 C 0.4056(3) 0.3548(2) 0.2710(2) 0.0225(8) Uani 1 1 d . . . . .
C12 C 0.3219(3) 0.3801(3) 0.2771(3) 0.0242(8) Uani 1 1 d . . . . .
C13 C 0.3302(3) 0.4691(3) 0.2769(2) 0.0226(8) Uani 1 1 d . . . . .
C14 C 0.2951(3) 0.5234(3) 0.3252(3) 0.0233(8) Uani 1 1 d . . . . .
C15 C 0.3512(3) 0.6132(3) 0.3753(3) 0.0228(8) Uani 1 1 d . . . . .
C16 C 0.3434(3) 0.6365(3) 0.4596(3) 0.0233(8) Uani 1 1 d . . . . .
C17 C 0.4241(3) 0.6899(3) 0.5389(3) 0.0236(8) Uani 1 1 d . . . . .
C18 C 0.5137(3) 0.7236(2) 0.5371(3) 0.0229(8) Uani 1 1 d . . . . .
C19 C 0.5217(3) 0.7007(3) 0.4561(3) 0.0239(8) Uani 1 1 d . . . . .
C20 C 0.6093(3) 0.6829(2) 0.4541(3) 0.0220(8) Uani 1 1 d . . . . .
C21 C 0.6876(3) 0.6854(2) 0.5350(3) 0.0228(8) Uani 1 1 d . . . . .
C22 C 0.7312(3) 0.6121(3) 0.5348(3) 0.0232(8) Uani 1 1 d . . . . .
C23 C 0.7027(3) 0.5448(3) 0.4555(3) 0.0229(8) Uani 1 1 d . . . . .
C24 C 0.6289(3) 0.5444(3) 0.3688(3) 0.0228(8) Uani 1 1 d . . . . .
C25 C 0.5705(3) 0.4521(3) 0.3165(3) 0.0229(8) Uani 1 1 d . . . . .
C26 C 0.4676(3) 0.4330(3) 0.2692(2) 0.0215(8) Uani 1 1 d . . . . .
C27 C 0.4196(3) 0.5022(3) 0.2744(2) 0.0212(8) Uani 1 1 d . . . . .
C28 C 0.4740(3) 0.5883(3) 0.3217(3) 0.0230(8) Uani 1 1 d . . . . .
C29 C 0.4394(3) 0.6440(3) 0.3745(3) 0.0235(8) Uani 1 1 d . . . . .
C30 C 0.5797(3) 0.6114(3) 0.3685(3) 0.0227(8) Uani 1 1 d . . . . .
C31 C 0.6453(3) 0.9406(3) 0.8003(3) 0.0304(9) Uani 1 1 d D . . . .
C32 C 0.6169(3) 1.0234(3) 0.8302(3) 0.0483(13) Uani 1 1 d D . . . .
C33 C 0.6443(4) 0.7876(3) 0.2935(3) 0.0371(11) Uani 1 1 d D . . . .
C34 C 0.6066(5) 0.8399(4) 0.2316(4) 0.084(3) Uani 1 1 d D . . . .
C35 C 0.8833(3) 0.7587(3) 0.4685(3) 0.0352(10) Uani 1 1 d D . . . .
C36 C 0.9900(3) 0.7879(3) 0.4897(3) 0.0465(13) Uani 1 1 d D . . . .
C37 C 0.3274(3) 0.2997(2) 0.0290(3) 0.0251(9) Uani 1 1 d D . . . .
C38 C 0.2442(3) 0.2892(3) -0.0625(3) 0.0323(10) Uani 1 1 d D . . . .
C39 C 0.5769(3) 0.2641(3) 0.1354(3) 0.0312(10) Uani 1 1 d D . . . .
C40 C 0.6229(4) 0.2042(3) 0.0908(3) 0.0449(12) Uani 1 1 d D . . . .
C41 C 0.9095(3) 0.9207(3) 0.8174(3) 0.0255(9) Uani 1 1 d . . . . .
C42 C 1.0148(3) 0.9487(3) 0.8395(3) 0.0282(9) Uani 1 1 d . . . . .
C43 C 1.0503(3) 0.9325(3) 0.7764(3) 0.0328(10) Uani 1 1 d . . . . .
H43 H 1.008104 0.901629 0.714416 0.039 Uiso 1 1 calc R U . . .
C44 C 1.1493(4) 0.9626(3) 0.8056(3) 0.0358(10) Uani 1 1 d . . . . .
H44 H 1.175610 0.951977 0.763343 0.043 Uiso 1 1 calc R U . . .
C45 C 1.2107(3) 1.0083(3) 0.8966(3) 0.0335(10) Uani 1 1 d . . . . .
C46 C 1.1684(3) 1.0217(3) 0.9558(3) 0.0296(9) Uani 1 1 d . . . . .
H46 H 1.208761 1.052708 1.018085 0.036 Uiso 1 1 calc R U . . .
C47 C 1.3186(4) 1.0427(4) 0.9316(3) 0.0426(12) Uani 1 1 d . . . . .
H47A H 1.333849 1.101628 0.927684 0.064 Uiso 1 1 calc R U . . .
H47B H 1.340944 1.004470 0.894957 0.064 Uiso 1 1 calc R U . . .
H47C H 1.351171 1.044439 0.994807 0.064 Uiso 1 1 calc R U . . .
C48 C 0.6518(3) 0.9315(3) 0.5429(3) 0.0265(9) Uani 1 1 d . . . . .
C49 C 0.6745(3) 0.9951(3) 0.4978(3) 0.0263(9) Uani 1 1 d . . . . .
C50 C 0.7559(3) 1.0124(3) 0.4845(3) 0.0313(9) Uani 1 1 d . . . . .
H50 H 0.805616 0.985016 0.506676 0.038 Uiso 1 1 calc R U . . .
C51 C 0.7643(3) 1.0708(3) 0.4380(3) 0.0346(10) Uani 1 1 d . . . . .
H51 H 0.819986 1.082770 0.427600 0.041 Uiso 1 1 calc R U . . .
C52 C 0.6931(4) 1.1116(3) 0.4068(3) 0.0353(10) Uani 1 1 d . . . . .
C53 C 0.6128(3) 1.0918(3) 0.4238(3) 0.0325(10) Uani 1 1 d . . . . .
H53 H 0.563016 1.119597 0.403730 0.039 Uiso 1 1 calc R U . . .
C54 C 0.6997(4) 1.1754(4) 0.3554(4) 0.0491(14) Uani 1 1 d . . . . .
H54A H 0.733773 1.234284 0.398419 0.074 Uiso 1 1 calc R U . . .
H54B H 0.634286 1.174112 0.314075 0.074 Uiso 1 1 calc R U . . .
H54C H 0.735381 1.158878 0.320589 0.074 Uiso 1 1 calc R U . . .
C55 C 0.6619(3) 0.5259(3) 0.1537(3) 0.0253(9) Uani 1 1 d . . . . .
C56 C 0.6846(3) 0.4818(3) 0.0793(3) 0.0258(9) Uani 1 1 d . . . . .
C57 C 0.7723(3) 0.4661(3) 0.0931(3) 0.0294(9) Uani 1 1 d . . . . .
H57 H 0.825234 0.486648 0.151922 0.035 Uiso 1 1 calc R U . . .
C58 C 0.7814(3) 0.4191(3) 0.0185(3) 0.0320(10) Uani 1 1 d . . . . .
H58 H 0.841491 0.407778 0.025766 0.038 Uiso 1 1 calc R U . . .
C59 C 0.7026(3) 0.3889(3) -0.0667(3) 0.0316(10) Uani 1 1 d . . . . .
C60 C 0.6177(3) 0.4102(3) -0.0749(3) 0.0305(9) Uani 1 1 d . . . . .
H60 H 0.564150 0.391987 -0.133179 0.037 Uiso 1 1 calc R U . . .
C61 C 0.7088(4) 0.3348(4) -0.1490(3) 0.0434(12) Uani 1 1 d . . . . .
H61A H 0.732187 0.373585 -0.177111 0.065 Uiso 1 1 calc R U . . .
H61B H 0.644356 0.296251 -0.192671 0.065 Uiso 1 1 calc R U . . .
H61C H 0.753690 0.299728 -0.130254 0.065 Uiso 1 1 calc R U . . .
C62 C 1.0724(4) 1.2321(4) 1.0790(4) 0.0519(14) Uani 1 1 d . . . . .
H62 H 1.139694 1.238843 1.097555 0.062 Uiso 1 1 calc R U . . .
C63 C 1.0074(4) 1.1938(4) 0.9889(4) 0.0491(14) Uani 1 1 d . . . . .
H63 H 1.029966 1.174837 0.945070 0.059 Uiso 1 1 calc R U . . .
C64 C 0.9093(4) 1.1831(4) 0.9625(4) 0.0461(12) Uani 1 1 d . . . . .
H64 H 0.864243 1.155078 0.900805 0.055 Uiso 1 1 calc R U . . .
C65 C 0.8769(4) 1.2130(4) 1.0257(4) 0.0479(13) Uani 1 1 d . . . . .
H65 H 0.809745 1.207080 1.007288 0.057 Uiso 1 1 calc R U . . .
C66 C 0.9422(4) 1.2516(4) 1.1155(4) 0.0494(13) Uani 1 1 d . . . . .
H66 H 0.920094 1.272157 1.159184 0.059 Uiso 1 1 calc R U . . .
C67 C 1.0395(4) 1.2605(4) 1.1419(4) 0.0506(14) Uani 1 1 d . . . . .
H67 H 1.084185 1.286377 1.204022 0.061 Uiso 1 1 calc R U . . .
C68 C 1.1285(5) 0.6554(3) 0.6877(4) 0.119(4) Uani 1 1 d G . . . .
H68 H 1.173031 0.711771 0.719448 0.143 Uiso 1 1 calc R U . . .
C69 C 1.0299(6) 0.6467(3) 0.6424(4) 0.101(3) Uani 1 1 d G . . . .
H69 H 1.007006 0.697088 0.643306 0.122 Uiso 1 1 calc R U . . .
C70 C 0.9647(3) 0.5643(4) 0.5960(4) 0.081(2) Uani 1 1 d G . . . .
H70 H 0.897345 0.558319 0.565055 0.097 Uiso 1 1 calc R U . . .
C71 C 0.9982(4) 0.4906(3) 0.5947(4) 0.148(5) Uani 1 1 d G . . . .
H71 H 0.953707 0.434232 0.562945 0.178 Uiso 1 1 calc R U . . .
C72 C 1.0968(4) 0.4993(4) 0.6399(4) 0.099(3) Uani 1 1 d G . . . .
H72 H 1.119731 0.448914 0.639086 0.118 Uiso 1 1 calc R U . . .
C73 C 1.1620(3) 0.5817(5) 0.6864(4) 0.175(8) Uani 1 1 d G . . . .
H73 H 1.229394 0.587683 0.717337 0.210 Uiso 1 1 calc R U . . .
C74 C 0.8592(5) 1.1093(3) 0.7246(3) 0.091(3) Uani 1 1 d G . . . .
H74 H 0.860058 1.055588 0.736964 0.109 Uiso 1 1 calc R U . . .
C75 C 0.9428(4) 1.1619(5) 0.7313(3) 0.097(3) Uani 1 1 d G . . . .
H75 H 1.000671 1.144086 0.748118 0.116 Uiso 1 1 calc R U . . .
C76 C 0.9415(5) 1.2404(5) 0.7132(4) 0.119(4) Uani 1 1 d G . . . .
H76 H 0.998629 1.276363 0.717774 0.142 Uiso 1 1 calc R U . . .
C77 C 0.8568(6) 1.2664(3) 0.6886(4) 0.098(3) Uani 1 1 d G . . . .
H77 H 0.855974 1.320143 0.676278 0.118 Uiso 1 1 calc R U . . .
C78 C 0.7733(5) 1.2139(4) 0.6820(3) 0.084(3) Uani 1 1 d G . . . .
H78 H 0.715360 1.231646 0.665124 0.101 Uiso 1 1 calc R U . . .
C79 C 0.7745(4) 1.1353(4) 0.7000(3) 0.074(2) Uani 1 1 d G . . . .
H79 H 0.717400 1.099368 0.695467 0.088 Uiso 1 1 calc R U . . .
C80 C 0.9422(14) 0.5523(18) -0.0521(15) 0.059(7) Uani 0.5 1 d G . P C -1
H80 H 0.910613 0.590505 -0.079513 0.071 Uiso 0.5 1 calc R U P C -1
C81 C 0.9912(14) 0.5756(16) 0.0417(15) 0.049(6) Uani 0.5 1 d G . P C -1
H81 H 0.993185 0.629789 0.078381 0.059 Uiso 0.5 1 calc R U P C -1
C82 C 1.0374(13) 0.5196(16) 0.0818(13) 0.044(4) Uani 0.5 1 d G . P C -1
H82 H 1.070938 0.535577 0.145935 0.053 Uiso 0.5 1 calc R U P C -1
C83 C 1.0346(13) 0.4403(16) 0.0282(13) 0.042(4) Uani 0.5 1 d G . P C -1
H83 H 1.066120 0.402082 0.055595 0.050 Uiso 0.5 1 calc R U P C -1
C84 C 0.9855(14) 0.4170(17) -0.0656(13) 0.046(5) Uani 0.5 1 d G . P C -1
H84 H 0.983548 0.362797 -0.102299 0.055 Uiso 0.5 1 calc R U P C -1
C85 C 0.9393(14) 0.4730(19) -0.1058(13) 0.050(5) Uani 0.5 1 d G . P C -1
H85 H 0.905794 0.457007 -0.169855 0.060 Uiso 0.5 1 calc R U P C -1


_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
Cu6 O12 1.945(3) 2_777 ?
Cu6 O12 1.945(3) . ?
Cu6 N1 1.962(4) 2_777 ?
Cu6 N1 1.962(4) . ?
Cu1 O1 1.962(3) . ?
Cu1 O11 1.954(3) . ?
Cu1 O13 2.274(3) . ?
Cu1 C1 2.003(4) . ?
Cu1 C2 2.004(4) . ?
Cu8 O14 1.911(3) . ?
Cu8 O14 1.911(3) 2_676 ?
Cu8 N2 1.948(4) 2_676 ?
Cu8 N2 1.948(4) . ?
Cu2 O3 1.997(3) . ?
Cu2 O5 1.955(3) . ?
Cu2 O13 2.200(3) . ?
Cu2 C20 1.969(4) . ?
Cu2 C21 2.053(4) . ?
Cu3 O4 1.946(3) . ?
Cu3 O6 2.289(3) . ?
Cu3 O15 2.026(3) . ?
Cu3 C24 1.989(4) . ?
Cu3 C30 2.041(4) . ?
Cu7 O16 1.945(3) 2_665 ?
Cu7 O16 1.945(3) . ?
Cu7 N3 1.957(4) . ?
Cu7 N3 1.957(4) 2_665 ?
Cu4 O7 2.000(3) . ?
Cu4 O9 1.967(3) . ?
Cu4 C25 2.065(4) . ?
Cu4 C26 1.965(4) . ?
Cu5 O2 1.983(3) 2_666 ?
Cu5 O8 1.983(3) . ?
Cu5 O10 2.237(3) . ?
Cu5 C10 2.026(4) . ?
Cu5 C11 2.016(4) . ?
F1 C32 1.336(7) . ?
F2 C32 1.392(8) . ?
F3 C32 1.297(8) . ?
F4 C34 1.454(8) . ?
F5 C34 1.356(8) . ?
F6 C34 1.256(7) . ?
F1' C32 1.354(7) . ?
F2' C32 1.313(8) . ?
F3' C32 1.353(8) . ?
F4' C34 1.299(7) . ?
F5' C34 1.274(8) . ?
F6' C34 1.467(8) . ?
F7 C36 1.349(5) . ?
F8 C36 1.350(5) . ?
F9 C36 1.318(5) . ?
F10 C38 1.333(5) . ?
F11 C38 1.331(5) . ?
F12 C38 1.329(5) . ?
F13 C40 1.314(5) . ?
F14 C40 1.340(6) . ?
F15 C40 1.308(5) . ?
O1 C31 1.244(5) . ?
O2 C31 1.242(5) . ?
O3 C33 1.246(5) . ?
O4 C33 1.235(5) . ?
O5 C35 1.245(5) . ?
O6 C35 1.239(5) . ?
O7 C37 1.250(4) . ?
O8 C37 1.238(4) . ?
O9 C39 1.254(5) . ?
O10 C39 1.237(5) . ?
O11 C41 1.241(5) . ?
O12 C41 1.281(5) . ?
O13 C48 1.246(5) . ?
O14 C48 1.272(5) . ?
O15 C55 1.230(5) . ?
O16 C55 1.299(5) . ?
N1 C42 1.349(5) . ?
N1 C46 1.337(6) . ?
N2 C49 1.356(6) . ?
N2 C53 1.336(6) . ?
N3 C56 1.344(5) . ?
N3 C60 1.348(5) . ?
C1 C2 1.430(6) . ?
C1 C10 1.499(5) 2_666 ?
C1 C18 1.467(6) . ?
C2 C3 1.466(6) . ?
C2 C21 1.496(5) . ?
C3 C4 1.440(6) . ?
C3 C12 1.396(6) 2_666 ?
C4 C5 1.395(6) . ?
C4 C22 1.440(6) . ?
C5 C6 1.450(5) . ?
C5 C14 1.447(6) 2_666 ?
C6 C7 1.389(6) . ?
C6 C16 1.442(6) 2_666 ?
C7 C8 1.448(6) . ?
C7 C23 1.436(6) . ?
C8 C9 1.384(6) . ?
C8 C25 1.477(6) . ?
C9 C10 1.465(6) . ?
C9 C17 1.444(6) 2_666 ?
C10 C11 1.435(6) . ?
C11 C12 1.465(6) . ?
C11 C26 1.491(5) . ?
C12 C13 1.445(6) . ?
C13 C14 1.390(6) . ?
C13 C27 1.434(6) . ?
C14 C15 1.446(6) . ?
C15 C16 1.448(6) . ?
C15 C29 1.393(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.432(6) . ?
C18 C19 1.397(6) . ?
C19 C20 1.452(6) . ?
C19 C29 1.439(6) . ?
C20 C21 1.420(6) . ?
C20 C30 1.491(5) . ?
C21 C22 1.474(6) . ?
C22 C23 1.386(6) . ?
C23 C24 1.466(6) . ?
C24 C25 1.492(5) . ?
C24 C30 1.437(6) . ?
C25 C26 1.427(6) . ?
C26 C27 1.459(6) . ?
C27 C28 1.388(6) . ?
C28 C29 1.444(6) . ?
C28 C30 1.460(6) . ?
C31 C32 1.533(5) . ?
C33 C34 1.505(6) . ?
C35 C36 1.526(6) . ?
C37 C38 1.532(5) . ?
C39 C40 1.536(5) . ?
C41 C42 1.499(6) . ?
C42 C43 1.378(6) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(7) . ?
C44 H44 0.9500 . ?
C44 C45 1.394(6) . ?
C45 C46 1.396(6) . ?
C45 C47 1.504(7) . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.498(6) . ?
C49 C50 1.369(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.389(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.379(7) . ?
C52 C53 1.394(7) . ?
C52 C54 1.517(6) . ?
C53 H53 0.9500 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56 1.499(6) . ?
C56 C57 1.371(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.395(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.389(6) . ?
C59 C60 1.386(6) . ?
C59 C61 1.518(6) . ?
C60 H60 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62 0.9500 . ?
C62 C63 1.379(9) . ?
C62 C67 1.374(9) . ?
C63 H63 0.9500 . ?
C63 C64 1.384(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.377(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.375(8) . ?
C67 H67 0.9500 . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C68 C73 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
C70 C71 1.3900 . ?
C71 H71 0.9500 . ?
C71 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C73 1.3900 . ?
C73 H73 0.9500 . ?
C74 H74 0.9500 . ?
C74 C75 1.3900 . ?
C74 C79 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C78 1.3900 . ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C80 C81 1.3900 . ?
C80 C85 1.3900 . ?
C81 H81 0.9500 . ?
C81 C82 1.3900 . ?
C82 H82 0.9500 . ?
C82 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C84 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?

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
O12 Cu6 O12 180.0(3) 2_777 . ?
O12 Cu6 N1 95.98(13) 2_777 . ?
O12 Cu6 N1 84.02(13) . . ?
O12 Cu6 N1 84.02(13) 2_777 2_777 ?
O12 Cu6 N1 95.98(13) . 2_777 ?
N1 Cu6 N1 180.0(2) 2_777 . ?
O1 Cu1 O13 92.45(11) . . ?
O1 Cu1 C1 109.34(15) . . ?
O1 Cu1 C2 150.81(15) . . ?
O11 Cu1 O1 104.56(13) . . ?
O11 Cu1 O13 85.57(12) . . ?
O11 Cu1 C1 144.37(15) . . ?
O11 Cu1 C2 103.16(15) . . ?
C1 Cu1 O13 103.39(14) . . ?
C1 Cu1 C2 41.82(17) . . ?
C2 Cu1 O13 98.64(13) . . ?
O14 Cu8 O14 180.00(10) 2_676 . ?
O14 Cu8 N2 95.35(14) 2_676 . ?
O14 Cu8 N2 84.65(14) . . ?
O14 Cu8 N2 95.35(14) . 2_676 ?
O14 Cu8 N2 84.65(14) 2_676 2_676 ?
N2 Cu8 N2 180.0(2) 2_676 . ?
O3 Cu2 O13 92.24(12) . . ?
O3 Cu2 C21 144.25(16) . . ?
O5 Cu2 O3 101.47(17) . . ?
O5 Cu2 O13 99.81(12) . . ?
O5 Cu2 C20 145.27(16) . . ?
O5 Cu2 C21 110.55(17) . . ?
C20 Cu2 O3 102.96(16) . . ?
C20 Cu2 O13 103.47(14) . . ?
C20 Cu2 C21 41.30(16) . . ?
C21 Cu2 O13 97.43(13) . . ?
O4 Cu3 O6 99.02(13) . . ?
O4 Cu3 O15 98.97(12) . . ?
O4 Cu3 C24 146.64(16) . . ?
O4 Cu3 C30 105.84(15) . . ?
O15 Cu3 O6 83.48(11) . . ?
O15 Cu3 C30 144.48(14) . . ?
C24 Cu3 O6 103.71(14) . . ?
C24 Cu3 O15 107.53(14) . . ?
C24 Cu3 C30 41.76(16) . . ?
C30 Cu3 O6 116.43(13) . . ?
O16 Cu7 O16 180.0 . 2_665 ?
O16 Cu7 N3 96.75(13) . 2_665 ?
O16 Cu7 N3 96.75(13) 2_665 . ?
O16 Cu7 N3 83.25(13) . . ?
O16 Cu7 N3 83.25(13) 2_665 2_665 ?
N3 Cu7 N3 180.0 2_665 . ?
O7 Cu4 C25 146.85(15) . . ?
O9 Cu4 O7 97.34(13) . . ?
O9 Cu4 C25 113.91(15) . . ?
C26 Cu4 O7 105.56(14) . . ?
C26 Cu4 O9 147.69(15) . . ?
C26 Cu4 C25 41.39(16) . . ?
O2 Cu5 O8 97.72(12) 2_666 . ?
O2 Cu5 O10 85.39(12) 2_666 . ?
O2 Cu5 C10 111.05(14) 2_666 . ?
O2 Cu5 C11 146.27(14) 2_666 . ?
O8 Cu5 O10 96.14(13) . . ?
O8 Cu5 C10 145.75(15) . . ?
O8 Cu5 C11 104.50(14) . . ?
C10 Cu5 O10 104.10(15) . . ?
C11 Cu5 O10 116.50(15) . . ?
C11 Cu5 C10 41.60(16) . . ?
C31 O1 Cu1 124.8(3) . . ?
C31 O2 Cu5 136.3(3) . 2_666 ?
C33 O3 Cu2 129.4(3) . . ?
C33 O4 Cu3 124.6(3) . . ?
C35 O5 Cu2 111.5(3) . . ?
C35 O6 Cu3 137.4(3) . . ?
C37 O7 Cu4 125.7(3) . . ?
C37 O8 Cu5 128.0(3) . . ?
C39 O9 Cu4 109.9(3) . . ?
C39 O10 Cu5 139.5(3) . . ?
C41 O11 Cu1 127.8(3) . . ?
C41 O12 Cu6 113.5(3) . . ?
Cu2 O13 Cu1 102.35(12) . . ?
C48 O13 Cu1 119.2(3) . . ?
C48 O13 Cu2 120.5(3) . . ?
C48 O14 Cu8 114.3(3) . . ?
C55 O15 Cu3 110.4(3) . . ?
C55 O16 Cu7 111.8(2) . . ?
C42 N1 Cu6 111.8(3) . . ?
C46 N1 Cu6 128.7(3) . . ?
C46 N1 C42 119.4(4) . . ?
C49 N2 Cu8 111.4(3) . . ?
C53 N2 Cu8 128.3(3) . . ?
C53 N2 C49 120.3(4) . . ?
C56 N3 Cu7 112.1(3) . . ?
C56 N3 C60 118.7(4) . . ?
C60 N3 Cu7 129.1(3) . . ?
C2 C1 Cu1 69.1(2) . . ?
C2 C1 C10 119.5(4) . 2_666 ?
C2 C1 C18 119.5(3) . . ?
C10 C1 Cu1 118.3(3) 2_666 . ?
C18 C1 Cu1 121.6(3) . . ?
C18 C1 C10 105.9(3) . 2_666 ?
C1 C2 Cu1 69.0(2) . . ?
C1 C2 C3 119.1(4) . . ?
C1 C2 C21 119.4(3) . . ?
C3 C2 Cu1 121.9(3) . . ?
C3 C2 C21 106.6(3) . . ?
C21 C2 Cu1 117.5(3) . . ?
C4 C3 C2 109.3(3) . . ?
C12 C3 C2 121.6(4) 2_666 . ?
C12 C3 C4 119.6(4) 2_666 . ?
C5 C4 C3 120.9(4) . . ?
C5 C4 C22 120.5(4) . . ?
C22 C4 C3 108.5(4) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 C14 119.4(4) . 2_666 ?
C14 C5 C6 108.3(3) 2_666 . ?
C7 C6 C5 119.9(4) . . ?
C7 C6 C16 119.6(4) . 2_666 ?
C16 C6 C5 107.7(3) 2_666 . ?
C6 C7 C8 120.9(4) . . ?
C6 C7 C23 120.4(4) . . ?
C23 C7 C8 108.4(3) . . ?
C7 C8 C25 109.1(3) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 C25 121.0(4) . . ?
C8 C9 C10 121.6(4) . . ?
C8 C9 C17 120.1(4) . 2_666 ?
C17 C9 C10 108.8(3) 2_666 . ?
C1 C10 Cu5 120.9(3) 2_666 . ?
C9 C10 Cu5 118.8(3) . . ?
C9 C10 C1 107.1(3) . 2_666 ?
C11 C10 Cu5 68.8(2) . . ?
C11 C10 C1 119.4(4) . 2_666 ?
C11 C10 C9 118.4(4) . . ?
C10 C11 Cu5 69.6(2) . . ?
C10 C11 C12 119.6(4) . . ?
C10 C11 C26 120.3(4) . . ?
C12 C11 Cu5 123.1(3) . . ?
C12 C11 C26 106.2(3) . . ?
C26 C11 Cu5 115.1(3) . . ?
C3 C12 C11 120.5(4) 2_666 . ?
C3 C12 C13 119.6(4) 2_666 . ?
C13 C12 C11 109.1(3) . . ?
C14 C13 C12 120.7(4) . . ?
C14 C13 C27 120.4(4) . . ?
C27 C13 C12 108.4(3) . . ?
C13 C14 C5 119.8(4) . 2_666 ?
C13 C14 C15 119.5(4) . . ?
C15 C14 C5 107.8(3) . 2_666 ?
C14 C15 C16 108.0(4) . . ?
C29 C15 C14 119.6(4) . . ?
C29 C15 C16 119.5(4) . . ?
C6 C16 C15 108.3(3) 2_666 . ?
C17 C16 C6 119.5(4) . 2_666 ?
C17 C16 C15 119.6(4) . . ?
C16 C17 C9 120.5(4) . 2_666 ?
C16 C17 C18 120.6(4) . . ?
C18 C17 C9 108.3(3) . 2_666 ?
C17 C18 C1 109.8(3) . . ?
C19 C18 C1 120.4(4) . . ?
C19 C18 C17 119.9(4) . . ?
C18 C19 C20 121.2(4) . . ?
C18 C19 C29 119.8(4) . . ?
C29 C19 C20 108.8(3) . . ?
C19 C20 Cu2 121.1(3) . . ?
C19 C20 C30 107.6(3) . . ?
C21 C20 Cu2 72.5(2) . . ?
C21 C20 C19 120.2(3) . . ?
C21 C20 C30 119.6(4) . . ?
C30 C20 Cu2 112.6(3) . . ?
C2 C21 Cu2 121.2(3) . . ?
C20 C21 Cu2 66.2(2) . . ?
C20 C21 C2 119.2(4) . . ?
C20 C21 C22 119.1(3) . . ?
C22 C21 Cu2 120.6(3) . . ?
C22 C21 C2 106.6(3) . . ?
C4 C22 C21 108.9(3) . . ?
C23 C22 C4 119.9(4) . . ?
C23 C22 C21 121.0(4) . . ?
C7 C23 C24 109.0(3) . . ?
C22 C23 C7 120.1(4) . . ?
C22 C23 C24 121.3(4) . . ?
C23 C24 Cu3 115.9(3) . . ?
C23 C24 C25 107.4(3) . . ?
C25 C24 Cu3 121.9(3) . . ?
C30 C24 Cu3 71.1(2) . . ?
C30 C24 C23 118.6(3) . . ?
C30 C24 C25 118.8(4) . . ?
C8 C25 Cu4 120.5(3) . . ?
C8 C25 C24 106.0(3) . . ?
C24 C25 Cu4 122.7(3) . . ?
C26 C25 Cu4 65.6(2) . . ?
C26 C25 C8 119.1(4) . . ?
C26 C25 C24 119.0(4) . . ?
C11 C26 Cu4 111.9(3) . . ?
C25 C26 Cu4 73.1(2) . . ?
C25 C26 C11 119.1(4) . . ?
C25 C26 C27 120.6(3) . . ?
C27 C26 Cu4 121.8(3) . . ?
C27 C26 C11 107.3(3) . . ?
C13 C27 C26 109.0(3) . . ?
C28 C27 C13 120.7(4) . . ?
C28 C27 C26 120.3(4) . . ?
C27 C28 C29 118.9(4) . . ?
C27 C28 C30 121.0(4) . . ?
C29 C28 C30 109.1(3) . . ?
C15 C29 C19 120.6(4) . . ?
C15 C29 C28 120.8(4) . . ?
C19 C29 C28 108.3(4) . . ?
C20 C30 Cu3 113.8(3) . . ?
C24 C30 Cu3 67.2(2) . . ?
C24 C30 C20 119.8(3) . . ?
C24 C30 C28 120.0(3) . . ?
C28 C30 Cu3 126.4(3) . . ?
C28 C30 C20 106.2(3) . . ?
O1 C31 C32 115.9(4) . . ?
O2 C31 O1 130.4(4) . . ?
O2 C31 C32 113.7(4) . . ?
F1 C32 F2 101.9(6) . . ?
F1 C32 C31 113.7(6) . . ?
F2 C32 C31 106.0(8) . . ?
F3 C32 F1 113.3(7) . . ?
F3 C32 F2 105.2(8) . . ?
F3 C32 C31 115.1(9) . . ?
F1' C32 C31 111.5(6) . . ?
F2' C32 F1' 110.9(6) . . ?
F2' C32 F3' 106.3(8) . . ?
F2' C32 C31 115.8(9) . . ?
F3' C32 F1' 104.2(6) . . ?
F3' C32 C31 107.2(9) . . ?
O3 C33 C34 116.0(4) . . ?
O4 C33 O3 129.8(4) . . ?
O4 C33 C34 114.1(4) . . ?
F4 C34 C33 106.8(6) . . ?
F5 C34 F4 96.8(6) . . ?
F5 C34 C33 112.0(8) . . ?
F6 C34 F4 102.5(7) . . ?
F6 C34 F5 111.8(8) . . ?
F6 C34 C33 122.8(6) . . ?
F4' C34 F6' 98.4(6) . . ?
F4' C34 C33 110.4(6) . . ?
F5' C34 F4' 116.8(7) . . ?
F5' C34 F6' 104.8(7) . . ?
F5' C34 C33 121.1(8) . . ?
F6' C34 C33 101.0(5) . . ?
O5 C35 C36 112.5(4) . . ?
O6 C35 O5 129.6(4) . . ?
O6 C35 C36 117.8(4) . . ?
F7 C36 F8 107.4(4) . . ?
F7 C36 C35 111.8(4) . . ?
F8 C36 C35 109.6(4) . . ?
F9 C36 F7 106.9(4) . . ?
F9 C36 F8 106.9(4) . . ?
F9 C36 C35 114.0(4) . . ?
O7 C37 C38 114.8(3) . . ?
O8 C37 O7 130.1(4) . . ?
O8 C37 C38 115.0(3) . . ?
F10 C38 C37 112.6(3) . . ?
F11 C38 F10 107.0(4) . . ?
F11 C38 C37 109.9(3) . . ?
F12 C38 F10 107.2(3) . . ?
F12 C38 F11 107.0(4) . . ?
F12 C38 C37 112.8(3) . . ?
O9 C39 C40 115.8(4) . . ?
O10 C39 O9 128.7(4) . . ?
O10 C39 C40 115.5(4) . . ?
F13 C40 F14 104.6(4) . . ?
F13 C40 C39 113.7(4) . . ?
F14 C40 C39 111.3(4) . . ?
F15 C40 F13 109.0(5) . . ?
F15 C40 F14 105.4(4) . . ?
F15 C40 C39 112.2(4) . . ?
O11 C41 O12 125.8(4) . . ?
O11 C41 C42 117.9(4) . . ?
O12 C41 C42 116.4(4) . . ?
N1 C42 C41 113.8(4) . . ?
N1 C42 C43 122.2(4) . . ?
C43 C42 C41 123.9(4) . . ?
C42 C43 H43 120.9 . . ?
C42 C43 C44 118.2(4) . . ?
C44 C43 H43 120.9 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(4) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 C46 117.4(4) . . ?
C44 C45 C47 122.5(4) . . ?
C46 C45 C47 120.1(4) . . ?
N1 C46 C45 122.3(4) . . ?
N1 C46 H46 118.9 . . ?
C45 C46 H46 118.9 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O13 C48 O14 124.3(4) . . ?
O13 C48 C49 119.5(4) . . ?
O14 C48 C49 116.2(4) . . ?
N2 C49 C48 113.3(4) . . ?
N2 C49 C50 121.0(4) . . ?
C50 C49 C48 125.7(4) . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(4) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.5 . . ?
C52 C51 C50 121.0(4) . . ?
C52 C51 H51 119.5 . . ?
C51 C52 C53 117.3(4) . . ?
C51 C52 C54 122.3(4) . . ?
C53 C52 C54 120.3(4) . . ?
N2 C53 C52 121.8(4) . . ?
N2 C53 H53 119.1 . . ?
C52 C53 H53 119.1 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O15 C55 O16 123.0(4) . . ?
O15 C55 C56 121.4(4) . . ?
O16 C55 C56 115.6(3) . . ?
N3 C56 C55 113.0(4) . . ?
N3 C56 C57 122.9(4) . . ?
C57 C56 C55 124.0(4) . . ?
C56 C57 H57 121.0 . . ?
C56 C57 C58 118.0(4) . . ?
C58 C57 H57 121.0 . . ?
C57 C58 H58 120.0 . . ?
C59 C58 C57 119.9(4) . . ?
C59 C58 H58 120.0 . . ?
C58 C59 C61 121.4(4) . . ?
C60 C59 C58 118.1(4) . . ?
C60 C59 C61 120.5(4) . . ?
N3 C60 C59 122.2(4) . . ?
N3 C60 H60 118.9 . . ?
C59 C60 H60 118.9 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C63 C62 H62 120.1 . . ?
C67 C62 H62 120.1 . . ?
C67 C62 C63 119.9(5) . . ?
C62 C63 H63 120.1 . . ?
C62 C63 C64 119.7(5) . . ?
C64 C63 H63 120.1 . . ?
C63 C64 H64 119.9 . . ?
C65 C64 C63 120.1(5) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C66 C65 C64 119.8(5) . . ?
C66 C65 H65 120.1 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0(5) . . ?
C67 C66 H66 120.0 . . ?
C62 C67 C66 120.4(5) . . ?
C62 C67 H67 119.8 . . ?
C66 C67 H67 119.8 . . ?
C69 C68 H68 120.0 . . ?
C69 C68 C73 120.0 . . ?
C73 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C70 H70 120.0 . . ?
C71 C70 C69 120.0 . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 120.0 . . ?
C72 C71 C70 120.0 . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C68 C73 H73 120.0 . . ?
C72 C73 C68 120.0 . . ?
C72 C73 H73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C79 120.0 . . ?
C79 C74 H74 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C76 C77 C78 120.0 . . ?
C78 C77 H77 120.0 . . ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
C74 C79 H79 120.0 . . ?
C78 C79 C74 120.0 . . ?
C78 C79 H79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C81 C80 C85 120.0 . . ?
C85 C80 H80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C82 C81 H81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C81 C82 C83 120.0 . . ?
C83 C82 H82 120.0 . . ?
C82 C83 H83 120.0 . . ?
C84 C83 C82 120.0 . . ?
C84 C83 H83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C85 C84 C83 120.0 . . ?
C85 C84 H84 120.0 . . ?
C80 C85 H85 120.0 . . ?
C84 C85 C80 120.0 . . ?
C84 C85 H85 120.0 . . ?

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
Cu6 O12 C41 O11 173.6(3) . . . . ?
Cu6 O12 C41 C42 -6.2(5) . . . . ?
Cu6 N1 C42 C41 2.6(4) . . . . ?
Cu6 N1 C42 C43 -177.8(4) . . . . ?
Cu6 N1 C46 C45 177.4(3) . . . . ?
Cu1 O1 C31 O2 2.8(7) . . . . ?
Cu1 O1 C31 C32 -178.0(3) . . . . ?
Cu1 O11 C41 O12 4.2(6) . . . . ?
Cu1 O11 C41 C42 -175.9(3) . . . . ?
Cu1 O13 C48 O14 -25.2(5) . . . . ?
Cu1 O13 C48 C49 155.5(3) . . . . ?
Cu1 C1 C2 C3 115.8(3) . . . . ?
Cu1 C1 C2 C21 -110.6(3) . . . . ?
Cu1 C1 C18 C17 -137.2(3) . . . . ?
Cu1 C1 C18 C19 77.3(4) . . . . ?
Cu1 C2 C3 C4 -136.7(3) . . . . ?
Cu1 C2 C3 C12 77.3(5) . . . 2_666 ?
Cu1 C2 C21 Cu2 -2.9(4) . . . . ?
Cu1 C2 C21 C20 -81.2(4) . . . . ?
Cu1 C2 C21 C22 140.4(3) . . . . ?
Cu8 O14 C48 O13 177.7(3) . . . . ?
Cu8 O14 C48 C49 -3.0(4) . . . . ?
Cu8 N2 C49 C48 3.3(4) . . . . ?
Cu8 N2 C49 C50 -178.1(3) . . . . ?
Cu8 N2 C53 C52 178.7(3) . . . . ?
Cu2 O3 C33 O4 -1.9(9) . . . . ?
Cu2 O3 C33 C34 178.8(4) . . . . ?
Cu2 O5 C35 O6 -3.8(7) . . . . ?
Cu2 O5 C35 C36 175.0(3) . . . . ?
Cu2 O13 C48 O14 102.6(4) . . . . ?
Cu2 O13 C48 C49 -76.7(4) . . . . ?
Cu2 C20 C21 C2 113.7(3) . . . . ?
Cu2 C20 C21 C22 -113.0(4) . . . . ?
Cu2 C20 C30 Cu3 7.2(4) . . . . ?
Cu2 C20 C30 C24 83.6(4) . . . . ?
Cu2 C20 C30 C28 -136.2(3) . . . . ?
Cu2 C21 C22 C4 142.4(3) . . . . ?
Cu2 C21 C22 C23 -72.5(5) . . . . ?
Cu3 O4 C33 O3 10.2(8) . . . . ?
Cu3 O4 C33 C34 -170.5(4) . . . . ?
Cu3 O6 C35 O5 23.1(9) . . . . ?
Cu3 O6 C35 C36 -155.6(3) . . . . ?
Cu3 O15 C55 O16 -8.6(5) . . . . ?
Cu3 O15 C55 C56 173.3(3) . . . . ?
Cu3 C24 C25 Cu4 -7.6(5) . . . . ?
Cu3 C24 C25 C8 136.7(3) . . . . ?
Cu3 C24 C25 C26 -85.8(4) . . . . ?
Cu3 C24 C30 C20 -105.3(3) . . . . ?
Cu3 C24 C30 C28 120.0(3) . . . . ?
Cu7 O16 C55 O15 162.6(3) . . . . ?
Cu7 O16 C55 C56 -19.2(4) . . . . ?
Cu7 N3 C56 C55 8.7(4) . . . . ?
Cu7 N3 C56 C57 -173.8(3) . . . . ?
Cu7 N3 C60 C59 175.1(3) . . . . ?
Cu4 O7 C37 O8 -1.3(6) . . . . ?
Cu4 O7 C37 C38 176.3(3) . . . . ?
Cu4 O9 C39 O10 -8.1(6) . . . . ?
Cu4 O9 C39 C40 170.9(3) . . . . ?
Cu4 C25 C26 C11 106.0(3) . . . . ?
Cu4 C25 C26 C27 -117.4(4) . . . . ?
Cu4 C26 C27 C13 129.3(3) . . . . ?
Cu4 C26 C27 C28 -84.9(4) . . . . ?
Cu5 O2 C31 O1 -32.3(8) 2_666 . . . ?
Cu5 O2 C31 C32 148.4(3) 2_666 . . . ?
Cu5 O8 C37 O7 5.6(7) . . . . ?
Cu5 O8 C37 C38 -172.0(3) . . . . ?
Cu5 O10 C39 O9 29.9(8) . . . . ?
Cu5 O10 C39 C40 -149.2(4) . . . . ?
Cu5 C10 C11 C12 117.3(3) . . . . ?
Cu5 C10 C11 C26 -107.8(3) . . . . ?
Cu5 C11 C12 C3 81.4(4) . . . 2_666 ?
Cu5 C11 C12 C13 -134.5(3) . . . . ?
Cu5 C11 C26 Cu4 3.9(4) . . . . ?
Cu5 C11 C26 C25 -78.3(4) . . . . ?
Cu5 C11 C26 C27 140.0(3) . . . . ?
O1 C31 C32 F1 -19.6(7) . . . . ?
O1 C31 C32 F2 -130.8(7) . . . . ?
O1 C31 C32 F3 113.4(8) . . . . ?
O1 C31 C32 F1' 18.6(7) . . . . ?
O1 C31 C32 F2' -109.5(8) . . . . ?
O1 C31 C32 F3' 132.1(7) . . . . ?
O2 C31 C32 F1 159.7(6) . . . . ?
O2 C31 C32 F2 48.6(8) . . . . ?
O2 C31 C32 F3 -67.2(8) . . . . ?
O2 C31 C32 F1' -162.0(5) . . . . ?
O2 C31 C32 F2' 69.9(8) . . . . ?
O2 C31 C32 F3' -48.5(8) . . . . ?
O3 C33 C34 F4 -90.7(7) . . . . ?
O3 C33 C34 F5 164.6(7) . . . . ?
O3 C33 C34 F6 27.0(10) . . . . ?
O3 C33 C34 F4' -24.4(9) . . . . ?
O3 C33 C34 F5' -166.1(8) . . . . ?
O3 C33 C34 F6' 79.0(6) . . . . ?
O4 C33 C34 F4 89.9(7) . . . . ?
O4 C33 C34 F5 -14.9(9) . . . . ?
O4 C33 C34 F6 -152.4(8) . . . . ?
O4 C33 C34 F4' 156.1(7) . . . . ?
O4 C33 C34 F5' 14.4(10) . . . . ?
O4 C33 C34 F6' -100.5(6) . . . . ?
O5 C35 C36 F7 41.8(6) . . . . ?
O5 C35 C36 F8 -77.2(5) . . . . ?
O5 C35 C36 F9 163.1(4) . . . . ?
O6 C35 C36 F7 -139.3(5) . . . . ?
O6 C35 C36 F8 101.8(5) . . . . ?
O6 C35 C36 F9 -17.9(7) . . . . ?
O7 C37 C38 F10 157.5(4) . . . . ?
O7 C37 C38 F11 -83.4(4) . . . . ?
O7 C37 C38 F12 36.0(5) . . . . ?
O8 C37 C38 F10 -24.5(5) . . . . ?
O8 C37 C38 F11 94.6(4) . . . . ?
O8 C37 C38 F12 -146.0(4) . . . . ?
O9 C39 C40 F13 -3.3(7) . . . . ?
O9 C39 C40 F14 -121.2(5) . . . . ?
O9 C39 C40 F15 121.0(5) . . . . ?
O10 C39 C40 F13 175.9(5) . . . . ?
O10 C39 C40 F14 58.0(6) . . . . ?
O10 C39 C40 F15 -59.8(6) . . . . ?
O11 C41 C42 N1 -177.5(4) . . . . ?
O11 C41 C42 C43 3.0(6) . . . . ?
O12 C41 C42 N1 2.4(6) . . . . ?
O12 C41 C42 C43 -177.2(4) . . . . ?
O13 C48 C49 N2 179.1(4) . . . . ?
O13 C48 C49 C50 0.6(6) . . . . ?
O14 C48 C49 N2 -0.3(5) . . . . ?
O14 C48 C49 C50 -178.8(4) . . . . ?
O15 C55 C56 N3 -174.7(4) . . . . ?
O15 C55 C56 C57 7.7(6) . . . . ?
O16 C55 C56 N3 7.1(5) . . . . ?
O16 C55 C56 C57 -170.5(4) . . . . ?
N1 C42 C43 C44 -0.1(7) . . . . ?
N2 C49 C50 C51 -1.0(6) . . . . ?
N3 C56 C57 C58 -1.7(7) . . . . ?
C1 C2 C3 C4 141.1(4) . . . . ?
C1 C2 C3 C12 -4.9(6) . . . 2_666 ?
C1 C2 C21 Cu2 77.4(4) . . . . ?
C1 C2 C21 C20 -1.0(6) . . . . ?
C1 C2 C21 C22 -139.4(4) . . . . ?
C1 C10 C11 Cu5 -114.4(3) 2_666 . . . ?
C1 C10 C11 C12 2.9(5) 2_666 . . . ?
C1 C10 C11 C26 137.8(4) 2_666 . . . ?
C1 C18 C19 C20 1.5(6) . . . . ?
C1 C18 C19 C29 142.7(4) . . . . ?
C2 C1 C18 C17 140.4(4) . . . . ?
C2 C1 C18 C19 -5.1(6) . . . . ?
C2 C3 C4 C5 -148.5(4) . . . . ?
C2 C3 C4 C22 -3.1(4) . . . . ?
C2 C21 C22 C4 -1.1(4) . . . . ?
C2 C21 C22 C23 144.0(4) . . . . ?
C3 C2 C21 Cu2 -144.0(3) . . . . ?
C3 C2 C21 C20 137.7(4) . . . . ?
C3 C2 C21 C22 -0.7(4) . . . . ?
C3 C4 C5 C6 138.8(4) . . . . ?
C3 C4 C5 C14 2.2(6) . . . 2_666 ?
C3 C4 C22 C21 2.6(4) . . . . ?
C3 C4 C22 C23 -143.0(4) . . . . ?
C3 C12 C13 C14 -2.6(6) 2_666 . . . ?
C3 C12 C13 C27 142.3(4) 2_666 . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C4 C5 C6 C16 -140.9(4) . . . 2_666 ?
C4 C22 C23 C7 -0.4(6) . . . . ?
C4 C22 C23 C24 142.1(4) . . . . ?
C5 C4 C22 C21 148.2(4) . . . . ?
C5 C4 C22 C23 2.6(6) . . . . ?
C5 C6 C7 C8 -139.3(4) . . . . ?
C5 C6 C7 C23 1.8(6) . . . . ?
C5 C14 C15 C16 0.1(4) 2_666 . . . ?
C5 C14 C15 C29 141.3(4) 2_666 . . . ?
C6 C7 C8 C9 2.8(6) . . . . ?
C6 C7 C8 C25 147.8(4) . . . . ?
C6 C7 C23 C22 -1.8(6) . . . . ?
C6 C7 C23 C24 -148.4(4) . . . . ?
C6 C16 C17 C9 -1.4(6) 2_666 . . 2_666 ?
C6 C16 C17 C18 139.1(4) 2_666 . . . ?
C7 C8 C9 C10 141.5(4) . . . . ?
C7 C8 C9 C17 -1.0(6) . . . 2_666 ?
C7 C8 C25 Cu4 144.0(3) . . . . ?
C7 C8 C25 C24 -1.2(4) . . . . ?
C7 C8 C25 C26 -138.8(4) . . . . ?
C7 C23 C24 Cu3 -138.0(3) . . . . ?
C7 C23 C24 C25 2.2(4) . . . . ?
C7 C23 C24 C30 140.5(4) . . . . ?
C8 C7 C23 C22 143.6(4) . . . . ?
C8 C7 C23 C24 -3.0(4) . . . . ?
C8 C9 C10 Cu5 74.4(4) . . . . ?
C8 C9 C10 C1 -144.2(4) . . . 2_666 ?
C8 C9 C10 C11 -5.7(5) . . . . ?
C8 C25 C26 Cu4 -112.7(3) . . . . ?
C8 C25 C26 C11 -6.7(5) . . . . ?
C8 C25 C26 C27 129.9(4) . . . . ?
C9 C8 C25 Cu4 -71.6(4) . . . . ?
C9 C8 C25 C24 143.1(4) . . . . ?
C9 C8 C25 C26 5.5(5) . . . . ?
C9 C10 C11 Cu5 112.2(3) . . . . ?
C9 C10 C11 C12 -130.5(4) . . . . ?
C9 C10 C11 C26 4.3(5) . . . . ?
C9 C17 C18 C1 -3.0(4) 2_666 . . . ?
C9 C17 C18 C19 142.7(4) 2_666 . . . ?
C10 C1 C2 Cu1 -111.5(3) 2_666 . . . ?
C10 C1 C2 C3 4.3(5) 2_666 . . . ?
C10 C1 C2 C21 137.9(4) 2_666 . . . ?
C10 C1 C18 C17 1.8(4) 2_666 . . . ?
C10 C1 C18 C19 -143.7(4) 2_666 . . . ?
C10 C11 C12 C3 -2.4(5) . . . 2_666 ?
C10 C11 C12 C13 141.7(4) . . . . ?
C10 C11 C26 Cu4 84.0(4) . . . . ?
C10 C11 C26 C25 1.8(5) . . . . ?
C10 C11 C26 C27 -139.9(4) . . . . ?
C11 C12 C13 C14 -147.1(4) . . . . ?
C11 C12 C13 C27 -2.2(4) . . . . ?
C11 C26 C27 C13 -1.5(4) . . . . ?
C11 C26 C27 C28 144.4(4) . . . . ?
C12 C3 C4 C5 -1.7(6) 2_666 . . . ?
C12 C3 C4 C22 143.7(4) 2_666 . . . ?
C12 C11 C26 Cu4 -136.0(3) . . . . ?
C12 C11 C26 C25 141.8(3) . . . . ?
C12 C11 C26 C27 0.1(4) . . . . ?
C12 C13 C14 C5 2.1(6) . . . 2_666 ?
C12 C13 C14 C15 138.8(4) . . . . ?
C12 C13 C27 C26 2.3(4) . . . . ?
C12 C13 C27 C28 -143.4(4) . . . . ?
C13 C14 C15 C16 -141.2(4) . . . . ?
C13 C14 C15 C29 0.0(6) . . . . ?
C13 C27 C28 C29 0.6(6) . . . . ?
C13 C27 C28 C30 140.7(4) . . . . ?
C14 C5 C6 C7 141.3(4) 2_666 . . . ?
C14 C5 C6 C16 -0.1(4) 2_666 . . 2_666 ?
C14 C13 C27 C26 147.3(4) . . . . ?
C14 C13 C27 C28 1.6(6) . . . . ?
C14 C15 C16 C6 0.0(4) . . . 2_666 ?
C14 C15 C16 C17 141.8(4) . . . . ?
C14 C15 C29 C19 -138.7(4) . . . . ?
C14 C15 C29 C28 2.2(6) . . . . ?
C15 C16 C17 C9 -139.0(4) . . . 2_666 ?
C15 C16 C17 C18 1.5(6) . . . . ?
C16 C6 C7 C8 -2.5(6) 2_666 . . . ?
C16 C6 C7 C23 138.6(4) 2_666 . . . ?
C16 C15 C29 C19 -1.9(6) . . . . ?
C16 C15 C29 C28 139.0(4) . . . . ?
C16 C17 C18 C1 -147.8(4) . . . . ?
C16 C17 C18 C19 -2.1(6) . . . . ?
C17 C9 C10 Cu5 -139.4(3) 2_666 . . . ?
C17 C9 C10 C1 2.0(4) 2_666 . . 2_666 ?
C17 C9 C10 C11 140.5(4) 2_666 . . . ?
C17 C18 C19 C20 -140.6(4) . . . . ?
C17 C18 C19 C29 0.6(6) . . . . ?
C18 C1 C2 Cu1 115.4(4) . . . . ?
C18 C1 C2 C3 -128.8(4) . . . . ?
C18 C1 C2 C21 4.8(6) . . . . ?
C18 C19 C20 Cu2 -84.4(4) . . . . ?
C18 C19 C20 C21 2.4(6) . . . . ?
C18 C19 C20 C30 144.1(4) . . . . ?
C18 C19 C29 C15 1.4(6) . . . . ?
C18 C19 C29 C28 -143.9(4) . . . . ?
C19 C20 C21 Cu2 -116.3(4) . . . . ?
C19 C20 C21 C2 -2.6(6) . . . . ?
C19 C20 C21 C22 130.7(4) . . . . ?
C19 C20 C30 Cu3 143.2(3) . . . . ?
C19 C20 C30 C24 -140.4(4) . . . . ?
C19 C20 C30 C28 -0.2(4) . . . . ?
C20 C19 C29 C15 146.9(4) . . . . ?
C20 C19 C29 C28 1.7(4) . . . . ?
C20 C21 C22 C4 -139.6(4) . . . . ?
C20 C21 C22 C23 5.5(6) . . . . ?
C21 C2 C3 C4 2.3(4) . . . . ?
C21 C2 C3 C12 -143.7(4) . . . 2_666 ?
C21 C20 C30 Cu3 -74.8(4) . . . . ?
C21 C20 C30 C24 1.5(6) . . . . ?
C21 C20 C30 C28 141.7(4) . . . . ?
C21 C22 C23 C7 -141.8(4) . . . . ?
C21 C22 C23 C24 0.7(6) . . . . ?
C22 C4 C5 C6 -2.6(6) . . . . ?
C22 C4 C5 C14 -139.2(4) . . . 2_666 ?
C22 C23 C24 Cu3 75.9(4) . . . . ?
C22 C23 C24 C25 -143.9(4) . . . . ?
C22 C23 C24 C30 -5.6(6) . . . . ?
C23 C7 C8 C9 -142.4(4) . . . . ?
C23 C7 C8 C25 2.6(4) . . . . ?
C23 C24 C25 Cu4 -144.9(3) . . . . ?
C23 C24 C25 C8 -0.6(4) . . . . ?
C23 C24 C25 C26 137.0(4) . . . . ?
C23 C24 C30 Cu3 109.8(3) . . . . ?
C23 C24 C30 C20 4.5(5) . . . . ?
C23 C24 C30 C28 -130.2(4) . . . . ?
C24 C25 C26 Cu4 115.3(3) . . . . ?
C24 C25 C26 C11 -138.7(4) . . . . ?
C24 C25 C26 C27 -2.2(5) . . . . ?
C25 C8 C9 C10 0.7(6) . . . . ?
C25 C8 C9 C17 -141.8(4) . . . 2_666 ?
C25 C24 C30 Cu3 -116.7(3) . . . . ?
C25 C24 C30 C20 138.0(4) . . . . ?
C25 C24 C30 C28 3.3(5) . . . . ?
C25 C26 C27 C13 -142.5(4) . . . . ?
C25 C26 C27 C28 3.3(6) . . . . ?
C26 C11 C12 C3 -142.8(4) . . . 2_666 ?
C26 C11 C12 C13 1.3(4) . . . . ?
C26 C27 C28 C29 -141.2(4) . . . . ?
C26 C27 C28 C30 -1.1(6) . . . . ?
C27 C13 C14 C5 -138.6(4) . . . 2_666 ?
C27 C13 C14 C15 -1.9(6) . . . . ?
C27 C28 C29 C15 -2.5(6) . . . . ?
C27 C28 C29 C19 142.6(4) . . . . ?
C27 C28 C30 Cu3 80.3(5) . . . . ?
C27 C28 C30 C20 -142.3(4) . . . . ?
C27 C28 C30 C24 -2.3(6) . . . . ?
C29 C15 C16 C6 -141.3(4) . . . 2_666 ?
C29 C15 C16 C17 0.5(6) . . . . ?
C29 C19 C20 Cu2 130.6(3) . . . . ?
C29 C19 C20 C21 -142.6(4) . . . . ?
C29 C19 C20 C30 -0.9(4) . . . . ?
C29 C28 C30 Cu3 -136.2(3) . . . . ?
C29 C28 C30 C20 1.3(4) . . . . ?
C29 C28 C30 C24 141.3(4) . . . . ?
C30 C20 C21 Cu2 106.5(3) . . . . ?
C30 C20 C21 C2 -139.8(4) . . . . ?
C30 C20 C21 C22 -6.5(6) . . . . ?
C30 C24 C25 Cu4 77.0(4) . . . . ?
C30 C24 C25 C8 -138.7(4) . . . . ?
C30 C24 C25 C26 -1.1(5) . . . . ?
C30 C28 C29 C15 -147.0(4) . . . . ?
C30 C28 C29 C19 -1.8(4) . . . . ?
C41 C42 C43 C44 179.5(4) . . . . ?
C42 N1 C46 C45 -0.5(7) . . . . ?
C42 C43 C44 C45 -0.3(7) . . . . ?
C43 C44 C45 C46 0.3(7) . . . . ?
C43 C44 C45 C47 -179.6(5) . . . . ?
C44 C45 C46 N1 0.1(7) . . . . ?
C46 N1 C42 C41 -179.1(4) . . . . ?
C46 N1 C42 C43 0.5(6) . . . . ?
C47 C45 C46 N1 -180.0(4) . . . . ?
C48 C49 C50 C51 177.4(4) . . . . ?
C49 N2 C53 C52 0.7(7) . . . . ?
C49 C50 C51 C52 0.9(7) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C50 C51 C52 C54 -179.7(5) . . . . ?
C51 C52 C53 N2 -0.8(7) . . . . ?
C53 N2 C49 C48 -178.3(4) . . . . ?
C53 N2 C49 C50 0.3(6) . . . . ?
C54 C52 C53 N2 178.9(5) . . . . ?
C55 C56 C57 C58 175.6(4) . . . . ?
C56 N3 C60 C59 0.3(6) . . . . ?
C56 C57 C58 C59 -0.8(7) . . . . ?
C57 C58 C59 C60 2.8(7) . . . . ?
C57 C58 C59 C61 -177.8(5) . . . . ?
C58 C59 C60 N3 -2.6(7) . . . . ?
C60 N3 C56 C55 -175.6(4) . . . . ?
C60 N3 C56 C57 1.9(6) . . . . ?
C61 C59 C60 N3 178.0(4) . . . . ?
C62 C63 C64 C65 2.0(9) . . . . ?
C63 C62 C67 C66 -0.6(9) . . . . ?
C63 C64 C65 C66 -1.7(9) . . . . ?
C64 C65 C66 C67 0.2(9) . . . . ?
C65 C66 C67 C62 0.9(9) . . . . ?
C67 C62 C63 C64 -0.9(8) . . . . ?
C68 C69 C70 C71 0.0 . . . . ?
C69 C68 C73 C72 0.0 . . . . ?
C69 C70 C71 C72 0.0 . . . . ?
C70 C71 C72 C73 0.0 . . . . ?
C71 C72 C73 C68 0.0 . . . . ?
C73 C68 C69 C70 0.0 . . . . ?
C74 C75 C76 C77 0.0 . . . . ?
C75 C74 C79 C78 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 C74 0.0 . . . . ?
C79 C74 C75 C76 0.0 . . . . ?
C80 C81 C82 C83 0.0 . . . . ?
C81 C80 C85 C84 0.0 . . . . ?
C81 C82 C83 C84 0.0 . . . . ?
C82 C83 C84 C85 0.0 . . . . ?
C83 C84 C85 C80 0.0 . . . . ?
C85 C80 C81 C82 0.0 . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
