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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_1
_database_code_depnum_ccdc_archive 'CCDC 2422705'
loop_
_audit_author_name
_audit_author_address
'Hao Li'
;Anhui Jianzhu University
China
;
_audit_update_record             
;
2025-02-10 deposited with the CCDC.	2025-06-18 downloaded from the CCDC.
;
_audit_creation_date             2025-02-10
_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         'C120 H96 Cu8 F12 N8 P4 S8, C H2 Cl2'
_chemical_formula_sum            'C121 H98 Cl2 Cu8 F12 N8 P4 S8'
_chemical_formula_weight         2851.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   12.2639(6)
_cell_length_b                   16.0411(8)
_cell_length_c                   17.8781(9)
_cell_angle_alpha                74.241(4)
_cell_angle_beta                 88.232(4)
_cell_angle_gamma                74.805(4)
_cell_volume                     3263.5(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    18336
_cell_measurement_temperature    120
_cell_measurement_theta_max      70.91
_cell_measurement_theta_min      3.74
_shelx_estimated_absorpt_T_max   0.925
_shelx_estimated_absorpt_T_min   0.692
_exptl_absorpt_coefficient_mu    3.978
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1442
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24287
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         70.789
_diffrn_reflns_theta_min         4.630
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
 1816 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8499
_reflns_number_total             11855
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.246
_refine_diff_density_min         -0.629
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         11855
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1563P)²+2.9669P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2211
_refine_ls_wR_factor_ref         0.2485
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
2. Restrained distances
 H01F_$1-H00B
 2.45 with sigma of 0.01
3. Others
 Fixed Sof: Cl(0.5) Cl1(0.5) H01D(0.5) H01Z(0.5) N02E(0.5) H02D(0.5) H02E(0.5)
 C02F(0.5) H02H(0.5) H02I(0.5) N02G(0.5) H02F(0.5) H02G(0.5)
4.a Rotating group:
 N00Y(H00A,H00B), N01F(H01F,H01G), N02D(H02A,H02C), N02E(H02D,H02E)
4.b Secondary CH2 refined with riding coordinates:
 C02F(H02H,H02I)
4.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00Z(H00Z),
 C010(H010), C012(H012), C013(H013), C015(H015), C018(H018), C019(H019),
 C01A(H01A), C01B(H01B), C01C(H01C), C01D(H01D), C014(H014), C01O(H01O),
 C01Z(H01Z), C021(H021), C01E(H01E), C01G(H01H), C01H(H01I), C01J(H01J),
 C01M(H01M), C01N(H01N), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01U(H01U), C01W(H01W), C01X(H01X), C020(H020), C022(H022), C023(H023),
 C024(H024), C025(H025), C027(H027), C028(H028), C02B(H02B)
4.d Fitted hexagon refined as free rotating group:
 C01D(C014,C011,C01O,C01Z,C021)
4.e X=CH2 refined with riding coordinates:
 N02G(H02F,H02G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu01 Cu 0.48643(7) 0.73395(6) 0.30086(5) 0.0571(2) Uani 1 1 d . . . . .
Cu02 Cu 0.43858(8) 0.59732(6) 0.47518(5) 0.0599(2) Uani 1 1 d . . . . .
Cu03 Cu 0.64977(8) 0.60870(6) 0.42263(5) 0.0600(2) Uani 1 1 d . . . . .
Cu04 Cu 0.51148(8) 0.45712(6) 0.35994(5) 0.0597(2) Uani 1 1 d . . . . .
S005 S 0.58872(13) 0.62194(10) 0.53949(9) 0.0581(3) Uani 1 1 d . . . . .
S006 S 0.42159(12) 0.61087(9) 0.34796(9) 0.0561(3) Uani 1 1 d . . . . .
S007 S 0.67761(13) 0.69518(10) 0.30825(9) 0.0610(4) Uani 1 1 d . . . . .
S008 S 0.66972(13) 0.46102(10) 0.42770(9) 0.0586(3) Uani 1 1 d . . . . .
P009 P 0.37147(14) 0.86821(10) 0.24531(10) 0.0589(4) Uani 1 1 d . . . . .
P00A P 0.51758(14) 0.41703(11) 0.25045(10) 0.0590(4) Uani 1 1 d . . . . .
F00B F 0.6262(4) 1.1444(3) 0.1464(3) 0.0825(12) Uani 1 1 d . . . . .
F00C F -0.0132(4) 1.0246(3) 0.4176(3) 0.0870(12) Uani 1 1 d . . . . .
F1 F 0.9148(4) 0.1195(3) 0.2295(3) 0.0913(13) Uani 1 1 d . . . . .
F00E F 0.5448(5) 0.7263(3) -0.0132(3) 0.0967(15) Uani 1 1 d . . . . .
F00F F 0.1237(5) 0.8787(4) -0.0384(3) 0.1040(15) Uani 1 1 d . . . . .
Cl Cl 0.8900(4) 0.4448(3) 0.2191(3) 0.0984(13) Uani 0.5 1 d . . P . .
Cl1 Cl 0.8954(5) 0.6258(4) 0.1355(3) 0.1108(15) Uani 0.5 1 d . . P . .
F00I F 0.1300(5) 0.2764(5) 0.2053(4) 0.123(2) Uani 1 1 d . . . . .
C00K C 0.2918(5) 0.8729(4) 0.1588(4) 0.0595(14) Uani 1 1 d . . . . .
C00L C 0.4460(5) 0.9558(4) 0.2116(4) 0.0594(14) Uani 1 1 d . . . . .
C00M C 0.5869(6) 0.5664(4) 0.1769(4) 0.0638(15) Uani 1 1 d . . . . .
H00M H 0.624274 0.555204 0.225820 0.077 Uiso 1 1 calc R U . . .
C00N C 0.2606(6) 0.9185(4) 0.3029(4) 0.0622(14) Uani 1 1 d . . . . .
C00O C 0.6409(5) 0.3284(4) 0.2404(4) 0.0576(13) Uani 1 1 d . . . . .
C00P C 0.5210(5) 0.5112(4) 0.1669(4) 0.0612(14) Uani 1 1 d . . . . .
C00R C 0.8131(5) 0.3987(4) 0.4238(4) 0.0613(14) Uani 1 1 d . . . . .
C00S C 0.8983(5) 0.4411(4) 0.4190(4) 0.0636(15) Uani 1 1 d . . . . .
H00S H 0.879799 0.503169 0.416530 0.076 Uiso 1 1 calc R U . . .
C00T C 0.2787(5) 0.6357(4) 0.3129(4) 0.0568(13) Uani 1 1 d . . . . .
C00U C 0.3485(6) 0.8340(4) 0.1032(4) 0.0659(16) Uani 1 1 d . . . . .
H00U H 0.427376 0.806348 0.110944 0.079 Uiso 1 1 calc R U . . .
C00V C 0.6655(6) 0.2485(5) 0.3007(4) 0.0683(16) Uani 1 1 d . . . . .
H00V H 0.618468 0.242534 0.344037 0.082 Uiso 1 1 calc R U . . .
C00W C 0.2032(6) 0.8634(5) 0.3521(4) 0.0668(15) Uani 1 1 d . . . . .
H00W H 0.227983 0.800406 0.358810 0.080 Uiso 1 1 calc R U . . .
C00X C 0.5647(6) 1.0825(5) 0.1674(4) 0.0689(16) Uani 1 1 d . . . . .
N00Y N 1.0940(6) 0.4404(5) 0.4123(5) 0.098(2) Uani 1 1 d . . . . .
H00A H 1.135258 0.432597 0.373290 0.118 Uiso 1 1 d R U . . .
H00B H 1.062953 0.497292 0.404884 0.118 Uiso 1 1 d DR U . . .
C00Z C 0.5677(6) 1.0366(5) 0.2452(4) 0.0710(17) Uani 1 1 d . . . . .
H00Z H 0.610167 1.048538 0.282829 0.085 Uiso 1 1 calc R U . . .
C010 C 0.7098(6) 0.3370(5) 0.1769(4) 0.0717(17) Uani 1 1 d . . . . .
H010 H 0.694141 0.390972 0.135794 0.086 Uiso 1 1 calc R U . . .
C012 C 0.8379(6) 0.3077(4) 0.4264(4) 0.0664(16) Uani 1 1 d . . . . .
H012 H 0.779630 0.278038 0.429460 0.080 Uiso 1 1 calc R U . . .
C013 C 0.1913(5) 0.6340(4) 0.3642(4) 0.0652(15) Uani 1 1 d . . . . .
H013 H 0.208104 0.615681 0.418676 0.078 Uiso 1 1 calc R U . . .
C015 C 0.5076(6) 0.9735(5) 0.2665(4) 0.0650(15) Uani 1 1 d . . . . .
H015 H 0.508116 0.941378 0.319680 0.078 Uiso 1 1 calc R U . . .
C016 C 0.3994(6) 0.3763(4) 0.2282(4) 0.0643(15) Uani 1 1 d . . . . .
C017 C 0.5378(6) 0.7363(4) 0.5408(4) 0.0631(15) Uani 1 1 d . . . . .
C018 C 0.2932(7) 0.8343(5) 0.0369(4) 0.0753(18) Uani 1 1 d . . . . .
H018 H 0.332063 0.805724 0.000019 0.090 Uiso 1 1 calc R U . . .
C019 C 0.2550(6) 0.6575(4) 0.2330(4) 0.0668(16) Uani 1 1 d . . . . .
H019 H 0.314371 0.656752 0.197580 0.080 Uiso 1 1 calc R U . . .
C01A C 0.5978(7) 0.6378(5) 0.1153(5) 0.0774(19) Uani 1 1 d . . . . .
H01A H 0.644834 0.674573 0.120715 0.093 Uiso 1 1 calc R U . . .
C01B C 0.4637(7) 0.5298(5) 0.0964(4) 0.0727(18) Uani 1 1 d . . . . .
H01B H 0.418545 0.492265 0.089498 0.087 Uiso 1 1 calc R U . . .
C01C C 0.4375(7) 0.7911(5) 0.5017(5) 0.0744(18) Uani 1 1 d . . . . .
H01C H 0.396198 0.769115 0.470873 0.089 Uiso 1 1 calc R U . . .
C01D C 0.7820(4) 0.8750(3) 0.3918(2) 0.0755(18) Uani 1 1 d G . . . .
H01D H 0.784581 0.889254 0.439825 0.091 Uiso 0.5 1 calc R U P A 2
C014 C 0.7322(4) 0.8081(3) 0.3867(2) 0.0689(16) Uani 1 1 d G . . C .
H014 H 0.700701 0.776692 0.431257 0.083 Uiso 1 1 calc R U . . .
C011 C 0.7285(4) 0.7872(3) 0.3165(2) 0.0649(15) Uani 1 1 d G . . C .
C01O C 0.7746(4) 0.8332(3) 0.2513(2) 0.0686(16) Uani 1 1 d G . . C .
H01O H 0.772048 0.818920 0.203286 0.082 Uiso 1 1 calc R U . . .
C01Z C 0.8244(4) 0.9001(3) 0.2564(3) 0.080(2) Uani 1 1 d G . . C .
H01Z H 0.855928 0.931482 0.211852 0.096 Uiso 0.5 1 calc R U P B 1
C021 C 0.8281(4) 0.9210(3) 0.3266(3) 0.085(2) Uani 1 1 d G . . C .
H021 H 0.862196 0.966650 0.330121 0.102 Uiso 1 1 calc R U . . .
C01E C 0.4716(8) 0.6022(5) 0.0361(5) 0.080(2) Uani 1 1 d . . . . .
H01E H 0.430728 0.615997 -0.011916 0.096 Uiso 1 1 calc R U . . .
N01F N -0.0066(5) 0.6542(6) 0.3888(5) 0.096(2) Uani 1 1 d . . . . .
H01F H 0.015571 0.640066 0.439277 0.115 Uiso 1 1 d R U . . .
H01G H -0.058106 0.707156 0.380300 0.115 Uiso 1 1 d R U . . .
C01G C 0.4113(7) 0.3075(5) 0.1949(5) 0.0749(18) Uani 1 1 d . . . . .
H01H H 0.483488 0.282463 0.177735 0.090 Uiso 1 1 calc R U . . .
C01H C 0.1115(6) 0.8967(5) 0.3917(5) 0.0763(18) Uani 1 1 d . . . . .
H01I H 0.072369 0.858430 0.425219 0.092 Uiso 1 1 calc R U . . .
C01I C 0.0787(6) 0.9897(5) 0.3799(5) 0.0708(17) Uani 1 1 d . . . . .
C01J C 0.8028(7) 0.2648(5) 0.1745(5) 0.080(2) Uani 1 1 d . . . . .
H01J H 0.850158 0.269385 0.131273 0.096 Uiso 1 1 calc R U . . .
C01K C 0.5392(8) 0.6541(5) 0.0466(4) 0.078(2) Uani 1 1 d . . . . .
C01L C 1.0107(6) 0.3946(5) 0.4179(5) 0.0750(18) Uani 1 1 d . . . . .
C01M C 0.4449(7) 1.0029(5) 0.1333(4) 0.0775(19) Uani 1 1 d . . . . .
H01M H 0.401665 0.992515 0.095264 0.093 Uiso 1 1 calc R U . . .
C01N C 0.6006(7) 0.7688(5) 0.5828(4) 0.0722(17) Uani 1 1 d . . . . .
H01N H 0.669230 0.731251 0.609673 0.087 Uiso 1 1 calc R U . . .
C01P C 1.0385(7) 0.3038(5) 0.4207(5) 0.0773(19) Uani 1 1 d . . . . .
H01P H 1.115254 0.271439 0.420133 0.093 Uiso 1 1 calc R U . . .
C01Q C 0.2932(7) 0.4142(5) 0.2531(5) 0.0754(18) Uani 1 1 d . . . . .
H01Q H 0.284426 0.463070 0.275160 0.091 Uiso 1 1 calc R U . . .
C01R C 0.9529(6) 0.2614(5) 0.4244(5) 0.0756(19) Uani 1 1 d . . . . .
H01R H 0.971769 0.199747 0.425524 0.091 Uiso 1 1 calc R U . . .
C01S C 0.1453(6) 0.6799(5) 0.2066(5) 0.0758(18) Uani 1 1 d . . . . .
H01S H 0.129000 0.694296 0.152268 0.091 Uiso 1 1 calc R U . . .
C01T C 0.8248(6) 0.1881(5) 0.2345(5) 0.0713(17) Uani 1 1 d . . . . .
C01U C 0.0580(7) 0.6823(6) 0.2561(5) 0.083(2) Uani 1 1 d . . . . .
H01U H -0.017895 0.700072 0.235920 0.100 Uiso 1 1 calc R U . . .
C01V C 0.1794(7) 0.8777(6) 0.0263(5) 0.081(2) Uani 1 1 d . . . . .
C01W C 0.7581(7) 0.1779(5) 0.2977(5) 0.0741(18) Uani 1 1 d . . . . .
H01W H 0.774856 0.123625 0.338509 0.089 Uiso 1 1 calc R U . . .
C01X C 0.1768(7) 0.9141(6) 0.1461(5) 0.082(2) Uani 1 1 d . . . . .
H01X H 0.136396 0.941108 0.183442 0.099 Uiso 1 1 calc R U . . .
C01Y C 0.0805(6) 0.6586(5) 0.3368(5) 0.0743(18) Uani 1 1 d . . . . .
C020 C 0.4618(9) 0.9101(5) 0.5523(6) 0.093(3) Uani 1 1 d . . . . .
H020 H 0.434769 0.968662 0.559121 0.112 Uiso 1 1 calc R U . . .
C022 C 0.2234(6) 1.0101(5) 0.2928(4) 0.0686(16) Uani 1 1 d . . . . .
H022 H 0.261174 1.048751 0.258400 0.082 Uiso 1 1 calc R U . . .
C023 C 0.1311(6) 1.0468(5) 0.3324(5) 0.0745(18) Uani 1 1 d . . . . .
H023 H 0.106232 1.109692 0.326201 0.089 Uiso 1 1 calc R U . . .
C024 C 0.3969(9) 0.8801(5) 0.5080(6) 0.092(3) Uani 1 1 d . . . . .
H024 H 0.327403 0.918048 0.482826 0.110 Uiso 1 1 calc R U . . .
C025 C 0.1999(7) 0.3818(6) 0.2461(5) 0.084(2) Uani 1 1 d . . . . .
H025 H 0.127755 0.406757 0.263318 0.101 Uiso 1 1 calc R U . . .
C026 C 0.5620(8) 0.8575(5) 0.5854(5) 0.082(2) Uani 1 1 d . . . . .
C027 C 0.5084(9) 1.0651(6) 0.1122(5) 0.088(2) Uani 1 1 d . . . . .
H027 H 0.512105 1.095427 0.058968 0.106 Uiso 1 1 calc R U . . .
C028 C 0.3238(7) 0.2735(6) 0.1853(5) 0.086(2) Uani 1 1 d . . . . .
H028 H 0.333340 0.226285 0.161044 0.104 Uiso 1 1 calc R U . . .
C02A C 0.2188(8) 0.3107(6) 0.2126(6) 0.095(3) Uani 1 1 d . . . . .
C02B C 0.1209(8) 0.9162(7) 0.0794(5) 0.095(3) Uani 1 1 d . . . . .
H02B H 0.042144 0.944249 0.070877 0.114 Uiso 1 1 calc R U . . .
N02D N 0.6315(10) 0.8918(7) 0.6195(6) 0.129(3) Uani 1 1 d . . . . .
H02A H 0.677252 0.912012 0.586101 0.155 Uiso 1 1 d R U . . .
H02C H 0.590897 0.935338 0.636160 0.155 Uiso 1 1 d R U . . .
N02E N 0.8670(11) 0.9498(8) 0.1917(9) 0.079(4) Uani 0.5 1 d . . P C 2
H02D H 0.938129 0.924620 0.187635 0.095 Uiso 0.5 1 d R U P C 2
H02E H 0.830259 0.953301 0.149583 0.095 Uiso 0.5 1 d R U P C 2
C02F C 0.8982(11) 0.5436(10) 0.2165(10) 0.081(4) Uani 0.5 1 d . . P . .
H02H H 0.969231 0.535395 0.245658 0.097 Uiso 0.5 1 calc R U P . .
H02I H 0.835745 0.567659 0.247591 0.097 Uiso 0.5 1 calc R U P . .
N02G N 0.7872(15) 0.9026(13) 0.4544(11) 0.115(5) Uani 0.5 1 d . . P D 1
H02F H 0.757468 0.878212 0.497527 0.138 Uiso 0.5 1 calc R U P D 1
H02G H 0.820294 0.945468 0.452970 0.138 Uiso 0.5 1 calc R U P D 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
Cu01 Cu03 2.9279(13) . ?
Cu01 S006 2.2622(16) . ?
Cu01 S007 2.2610(18) . ?
Cu01 P009 2.2238(19) . ?
Cu02 Cu02 2.9862(18) 2_666 ?
Cu02 Cu03 2.7620(13) . ?
Cu02 Cu04 2.8739(13) 2_666 ?
Cu02 S005 2.3721(17) . ?
Cu02 S006 2.2362(18) . ?
Cu02 S008 2.2981(18) 2_666 ?
Cu03 S005 2.2433(18) . ?
Cu03 S007 2.2106(18) . ?
Cu03 S008 2.2936(17) . ?
Cu04 S005 2.4069(18) 2_666 ?
Cu04 S006 2.3762(17) . ?
Cu04 S008 2.3425(18) . ?
Cu04 P00A 2.2137(18) . ?
S005 C017 1.782(6) . ?
S006 C00T 1.786(6) . ?
S007 C011 1.788(3) . ?
S008 C00R 1.790(7) . ?
P009 C00K 1.828(7) . ?
P009 C00L 1.831(6) . ?
P009 C00N 1.831(7) . ?
P00A C00O 1.826(6) . ?
P00A C00P 1.822(7) . ?
P00A C016 1.833(7) . ?
F00B C00X 1.367(7) . ?
F00C C01I 1.366(8) . ?
F1 C01T 1.359(8) . ?
F00E C01K 1.361(8) . ?
F00F C01V 1.357(9) . ?
Cl C02F 1.601(18) . ?
Cl1 C02F 1.667(16) . ?
F00I C02A 1.367(9) . ?
C00K C00U 1.389(9) . ?
C00K C01X 1.387(10) . ?
C00L C015 1.386(9) . ?
C00L C01M 1.397(10) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.393(9) . ?
C00M C01A 1.390(10) . ?
C00N C00W 1.384(10) . ?
C00N C022 1.382(9) . ?
C00O C00V 1.401(10) . ?
C00O C010 1.393(9) . ?
C00P C01B 1.383(10) . ?
C00R C00S 1.377(9) . ?
C00R C012 1.398(9) . ?
C00S H00S 0.9500 . ?
C00S C01L 1.387(10) . ?
C00T C013 1.390(9) . ?
C00T C019 1.397(9) . ?
C00U H00U 0.9500 . ?
C00U C018 1.381(10) . ?
C00V H00V 0.9500 . ?
C00V C01W 1.389(10) . ?
C00W H00W 0.9500 . ?
C00W C01H 1.375(10) . ?
C00X C00Z 1.383(10) . ?
C00X C027 1.349(11) . ?
N00Y H00A 0.8664 . ?
N00Y H00B 0.8665 . ?
N00Y C01L 1.393(10) . ?
C00Z H00Z 0.9500 . ?
C00Z C015 1.371(10) . ?
C010 H010 0.9500 . ?
C010 C01J 1.406(11) . ?
C012 H012 0.9500 . ?
C012 C01R 1.416(10) . ?
C013 H013 0.9500 . ?
C013 C01Y 1.377(10) . ?
C015 H015 0.9500 . ?
C016 C01G 1.364(10) . ?
C016 C01Q 1.399(10) . ?
C017 C01C 1.388(10) . ?
C017 C01N 1.375(10) . ?
C018 H018 0.9500 . ?
C018 C01V 1.379(11) . ?
C019 H019 0.9500 . ?
C019 C01S 1.362(10) . ?
C01A H01A 0.9500 . ?
C01A C01K 1.370(11) . ?
C01B H01B 0.9500 . ?
C01B C01E 1.376(11) . ?
C01C H01C 0.9500 . ?
C01C C024 1.417(11) . ?
C01D H01D 0.9500 . ?
C01D C014 1.3900 . ?
C01D C021 1.3900 . ?
C01D N02G 1.319(18) . ?
C014 H014 0.9500 . ?
C014 C011 1.3900 . ?
C011 C01O 1.3900 . ?
C01O H01O 0.9500 . ?
C01O C01Z 1.3900 . ?
C01Z H01Z 0.9500 . ?
C01Z C021 1.3900 . ?
C01Z N02E 1.388(12) . ?
C021 H021 0.9500 . ?
C01E H01E 0.9500 . ?
C01E C01K 1.368(11) . ?
N01F H01F 0.9004 . ?
N01F H01G 0.8935 . ?
N01F C01Y 1.397(10) . ?
C01G H01H 0.9500 . ?
C01G C028 1.360(11) . ?
C01H H01I 0.9500 . ?
C01H C01I 1.398(11) . ?
C01I C023 1.350(11) . ?
C01J H01J 0.9500 . ?
C01J C01T 1.366(11) . ?
C01L C01P 1.393(11) . ?
C01M H01M 0.9500 . ?
C01M C027 1.389(10) . ?
C01N H01N 0.9500 . ?
C01N C026 1.391(11) . ?
C01P H01P 0.9500 . ?
C01P C01R 1.384(11) . ?
C01Q H01Q 0.9500 . ?
C01Q C025 1.397(10) . ?
C01R H01R 0.9500 . ?
C01S H01S 0.9500 . ?
C01S C01U 1.368(11) . ?
C01T C01W 1.373(11) . ?
C01U H01U 0.9500 . ?
C01U C01Y 1.406(12) . ?
C01V C02B 1.357(12) . ?
C01W H01W 0.9500 . ?
C01X H01X 0.9500 . ?
C01X C02B 1.382(11) . ?
C020 H020 0.9500 . ?
C020 C024 1.393(14) . ?
C020 C026 1.343(13) . ?
C022 H022 0.9500 . ?
C022 C023 1.399(10) . ?
C023 H023 0.9500 . ?
C024 H024 0.9500 . ?
C025 H025 0.9500 . ?
C025 C02A 1.392(13) . ?
C026 N02D 1.363(12) . ?
C027 H027 0.9500 . ?
C028 H028 0.9500 . ?
C028 C02A 1.403(13) . ?
C02B H02B 0.9500 . ?
N02D H02A 0.8641 . ?
N02D H02C 0.8639 . ?
N02E H02D 0.8701 . ?
N02E H02E 0.8699 . ?
C02F H02H 0.9900 . ?
C02F H02I 0.9900 . ?
N02G H02F 0.8800 . ?
N02G H02G 0.8800 . ?

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
S006 Cu01 Cu03 72.78(5) . . ?
S007 Cu01 Cu03 48.36(5) . . ?
S007 Cu01 S006 110.18(7) . . ?
P009 Cu01 Cu03 152.61(6) . . ?
P009 Cu01 S006 122.11(7) . . ?
P009 Cu01 S007 127.42(7) . . ?
Cu03 Cu02 Cu02 80.80(4) . 2_666 ?
Cu03 Cu02 Cu04 99.57(4) . 2_666 ?
Cu04 Cu02 Cu02 70.51(4) 2_666 2_666 ?
S005 Cu02 Cu02 86.49(5) . 2_666 ?
S005 Cu02 Cu03 51.13(4) . . ?
S005 Cu02 Cu04 53.59(5) . 2_666 ?
S006 Cu02 Cu02 97.62(6) . 2_666 ?
S006 Cu02 Cu03 76.61(5) . . ?
S006 Cu02 Cu04 168.06(6) . 2_666 ?
S006 Cu02 S005 126.32(6) . . ?
S006 Cu02 S008 127.63(7) . 2_666 ?
S008 Cu02 Cu02 77.15(5) 2_666 2_666 ?
S008 Cu02 Cu03 148.97(6) 2_666 . ?
S008 Cu02 Cu04 52.44(5) 2_666 2_666 ?
S008 Cu02 S005 105.56(6) 2_666 . ?
Cu02 Cu03 Cu01 73.88(3) . . ?
S005 Cu03 Cu01 109.49(6) . . ?
S005 Cu03 Cu02 55.41(5) . . ?
S005 Cu03 S008 105.14(7) . . ?
S007 Cu03 Cu01 49.85(5) . . ?
S007 Cu03 Cu02 123.71(6) . . ?
S007 Cu03 S005 139.09(7) . . ?
S007 Cu03 S008 115.42(7) . . ?
S008 Cu03 Cu01 113.21(5) . . ?
S008 Cu03 Cu02 82.10(5) . . ?
S005 Cu04 Cu02 52.48(4) 2_666 2_666 ?
S006 Cu04 Cu02 97.50(5) . 2_666 ?
S006 Cu04 S005 103.77(6) . 2_666 ?
S008 Cu04 Cu02 51.04(5) . 2_666 ?
S008 Cu04 S005 103.09(6) . 2_666 ?
S008 Cu04 S006 92.62(6) . . ?
P00A Cu04 Cu02 147.47(6) . 2_666 ?
P00A Cu04 S005 114.09(6) . 2_666 ?
P00A Cu04 S006 115.00(7) . . ?
P00A Cu04 S008 124.69(7) . . ?
Cu02 S005 Cu04 73.93(5) . 2_666 ?
Cu03 S005 Cu02 73.46(5) . . ?
Cu03 S005 Cu04 135.49(7) . 2_666 ?
C017 S005 Cu02 103.4(2) . . ?
C017 S005 Cu03 112.2(2) . . ?
C017 S005 Cu04 104.2(2) . 2_666 ?
Cu01 S006 Cu04 130.08(7) . . ?
Cu02 S006 Cu01 99.06(6) . . ?
Cu02 S006 Cu04 94.34(6) . . ?
C00T S006 Cu01 108.8(2) . . ?
C00T S006 Cu02 113.6(2) . . ?
C00T S006 Cu04 109.15(19) . . ?
Cu03 S007 Cu01 81.80(6) . . ?
C011 S007 Cu01 110.43(17) . . ?
C011 S007 Cu03 112.58(16) . . ?
Cu02 S008 Cu04 76.52(5) 2_666 . ?
Cu03 S008 Cu02 108.62(7) . 2_666 ?
Cu03 S008 Cu04 106.52(7) . . ?
C00R S008 Cu02 118.5(2) . 2_666 ?
C00R S008 Cu03 113.9(2) . . ?
C00R S008 Cu04 126.9(2) . . ?
C00K P009 Cu01 114.2(2) . . ?
C00K P009 C00L 104.3(3) . . ?
C00K P009 C00N 102.4(3) . . ?
C00L P009 Cu01 113.1(2) . . ?
C00N P009 Cu01 118.6(2) . . ?
C00N P009 C00L 102.5(3) . . ?
C00O P00A Cu04 116.3(2) . . ?
C00O P00A C016 102.7(3) . . ?
C00P P00A Cu04 110.8(2) . . ?
C00P P00A C00O 103.9(3) . . ?
C00P P00A C016 105.0(3) . . ?
C016 P00A Cu04 116.7(2) . . ?
C00U C00K P009 118.8(5) . . ?
C01X C00K P009 122.8(5) . . ?
C01X C00K C00U 118.4(6) . . ?
C015 C00L P009 117.9(5) . . ?
C015 C00L C01M 119.7(6) . . ?
C01M C00L P009 122.4(5) . . ?
C00P C00M H00M 120.1 . . ?
C01A C00M H00M 120.1 . . ?
C01A C00M C00P 119.8(7) . . ?
C00W C00N P009 118.4(5) . . ?
C022 C00N P009 122.6(5) . . ?
C022 C00N C00W 118.7(6) . . ?
C00V C00O P00A 117.0(5) . . ?
C010 C00O P00A 123.4(5) . . ?
C010 C00O C00V 119.7(6) . . ?
C00M C00P P00A 115.9(5) . . ?
C01B C00P P00A 124.4(5) . . ?
C01B C00P C00M 119.7(6) . . ?
C00S C00R S008 119.3(5) . . ?
C00S C00R C012 120.6(6) . . ?
C012 C00R S008 120.1(5) . . ?
C00R C00S H00S 119.5 . . ?
C00R C00S C01L 121.0(6) . . ?
C01L C00S H00S 119.5 . . ?
C013 C00T S006 120.8(5) . . ?
C013 C00T C019 119.9(6) . . ?
C019 C00T S006 119.3(5) . . ?
C00K C00U H00U 119.1 . . ?
C018 C00U C00K 121.8(7) . . ?
C018 C00U H00U 119.1 . . ?
C00O C00V H00V 119.7 . . ?
C01W C00V C00O 120.6(7) . . ?
C01W C00V H00V 119.7 . . ?
C00N C00W H00W 118.9 . . ?
C01H C00W C00N 122.2(7) . . ?
C01H C00W H00W 118.9 . . ?
F00B C00X C00Z 117.6(6) . . ?
C027 C00X F00B 119.8(7) . . ?
C027 C00X C00Z 122.5(7) . . ?
H00A N00Y H00B 108.9 . . ?
C01L N00Y H00A 109.3 . . ?
C01L N00Y H00B 110.0 . . ?
C00X C00Z H00Z 121.0 . . ?
C015 C00Z C00X 118.0(6) . . ?
C015 C00Z H00Z 121.0 . . ?
C00O C010 H010 120.4 . . ?
C00O C010 C01J 119.1(7) . . ?
C01J C010 H010 120.4 . . ?
C00R C012 H012 121.2 . . ?
C00R C012 C01R 117.7(6) . . ?
C01R C012 H012 121.2 . . ?
C00T C013 H013 119.7 . . ?
C01Y C013 C00T 120.6(7) . . ?
C01Y C013 H013 119.7 . . ?
C00L C015 H015 119.5 . . ?
C00Z C015 C00L 121.1(6) . . ?
C00Z C015 H015 119.5 . . ?
C01G C016 P00A 123.8(6) . . ?
C01G C016 C01Q 119.2(6) . . ?
C01Q C016 P00A 116.8(5) . . ?
C01C C017 S005 121.7(6) . . ?
C01N C017 S005 117.8(6) . . ?
C01N C017 C01C 120.5(7) . . ?
C00U C018 H018 121.3 . . ?
C01V C018 C00U 117.4(7) . . ?
C01V C018 H018 121.3 . . ?
C00T C019 H019 120.5 . . ?
C01S C019 C00T 118.9(7) . . ?
C01S C019 H019 120.5 . . ?
C00M C01A H01A 120.7 . . ?
C01K C01A C00M 118.6(7) . . ?
C01K C01A H01A 120.7 . . ?
C00P C01B H01B 119.8 . . ?
C01E C01B C00P 120.5(7) . . ?
C01E C01B H01B 119.8 . . ?
C017 C01C H01C 120.1 . . ?
C017 C01C C024 119.8(8) . . ?
C024 C01C H01C 120.1 . . ?
C014 C01D H01D 120.0 . . ?
C014 C01D C021 120.0 . . ?
C021 C01D H01D 120.0 . . ?
N02G C01D C014 125.4(9) . . ?
N02G C01D C021 114.5(9) . . ?
C01D C014 H014 120.0 . . ?
C011 C014 C01D 120.0 . . ?
C011 C014 H014 120.0 . . ?
C014 C011 S007 122.1(2) . . ?
C014 C011 C01O 120.0 . . ?
C01O C011 S007 117.6(2) . . ?
C011 C01O H01O 120.0 . . ?
C01Z C01O C011 120.0 . . ?
C01Z C01O H01O 120.0 . . ?
C01O C01Z H01Z 120.0 . . ?
C021 C01Z C01O 120.0 . . ?
C021 C01Z H01Z 120.0 . . ?
N02E C01Z C01O 121.4(7) . . ?
N02E C01Z C021 118.5(7) . . ?
C01D C021 H021 120.0 . . ?
C01Z C021 C01D 120.0 . . ?
C01Z C021 H021 120.0 . . ?
C01B C01E H01E 120.6 . . ?
C01K C01E C01B 118.9(7) . . ?
C01K C01E H01E 120.6 . . ?
H01F N01F H01G 104.8 . . ?
C01Y N01F H01F 114.7 . . ?
C01Y N01F H01G 111.2 . . ?
C016 C01G H01H 118.8 . . ?
C028 C01G C016 122.5(7) . . ?
C028 C01G H01H 118.8 . . ?
C00W C01H H01I 121.7 . . ?
C00W C01H C01I 116.5(7) . . ?
C01I C01H H01I 121.7 . . ?
F00C C01I C01H 117.7(7) . . ?
C023 C01I F00C 118.4(6) . . ?
C023 C01I C01H 123.9(7) . . ?
C010 C01J H01J 120.2 . . ?
C01T C01J C010 119.6(7) . . ?
C01T C01J H01J 120.2 . . ?
F00E C01K C01A 119.3(7) . . ?
F00E C01K C01E 118.2(7) . . ?
C01E C01K C01A 122.5(7) . . ?
C00S C01L N00Y 119.1(7) . . ?
C00S C01L C01P 119.9(7) . . ?
N00Y C01L C01P 121.0(7) . . ?
C00L C01M H01M 120.7 . . ?
C027 C01M C00L 118.7(7) . . ?
C027 C01M H01M 120.7 . . ?
C017 C01N H01N 120.6 . . ?
C017 C01N C026 118.8(8) . . ?
C026 C01N H01N 120.6 . . ?
C01L C01P H01P 120.4 . . ?
C01R C01P C01L 119.2(7) . . ?
C01R C01P H01P 120.4 . . ?
C016 C01Q H01Q 119.3 . . ?
C025 C01Q C016 121.4(7) . . ?
C025 C01Q H01Q 119.3 . . ?
C012 C01R H01R 119.2 . . ?
C01P C01R C012 121.6(7) . . ?
C01P C01R H01R 119.2 . . ?
C019 C01S H01S 119.1 . . ?
C019 C01S C01U 121.9(7) . . ?
C01U C01S H01S 119.1 . . ?
F1 C01T C01J 117.8(7) . . ?
F1 C01T C01W 119.8(7) . . ?
C01J C01T C01W 122.4(7) . . ?
C01S C01U H01U 120.0 . . ?
C01S C01U C01Y 119.9(7) . . ?
C01Y C01U H01U 120.0 . . ?
F00F C01V C018 118.3(7) . . ?
C02B C01V F00F 119.1(8) . . ?
C02B C01V C018 122.5(7) . . ?
C00V C01W H01W 120.7 . . ?
C01T C01W C00V 118.6(7) . . ?
C01T C01W H01W 120.7 . . ?
C00K C01X H01X 119.8 . . ?
C02B C01X C00K 120.4(8) . . ?
C02B C01X H01X 119.8 . . ?
C013 C01Y N01F 120.2(7) . . ?
C013 C01Y C01U 118.7(7) . . ?
N01F C01Y C01U 121.0(7) . . ?
C024 C020 H020 119.6 . . ?
C026 C020 H020 119.6 . . ?
C026 C020 C024 120.9(7) . . ?
C00N C022 H022 119.5 . . ?
C00N C022 C023 121.0(7) . . ?
C023 C022 H022 119.5 . . ?
C01I C023 C022 117.7(7) . . ?
C01I C023 H023 121.2 . . ?
C022 C023 H023 121.2 . . ?
C01C C024 H024 121.0 . . ?
C020 C024 C01C 118.0(9) . . ?
C020 C024 H024 121.0 . . ?
C01Q C025 H025 121.9 . . ?
C02A C025 C01Q 116.1(8) . . ?
C02A C025 H025 121.9 . . ?
C020 C026 C01N 121.7(8) . . ?
C020 C026 N02D 120.2(8) . . ?
N02D C026 C01N 118.0(10) . . ?
C00X C027 C01M 120.0(7) . . ?
C00X C027 H027 120.0 . . ?
C01M C027 H027 120.0 . . ?
C01G C028 H028 121.3 . . ?
C01G C028 C02A 117.4(7) . . ?
C02A C028 H028 121.3 . . ?
F00I C02A C025 118.0(9) . . ?
F00I C02A C028 118.7(8) . . ?
C025 C02A C028 123.3(7) . . ?
C01V C02B C01X 119.4(9) . . ?
C01V C02B H02B 120.3 . . ?
C01X C02B H02B 120.3 . . ?
C026 N02D H02A 110.1 . . ?
C026 N02D H02C 109.0 . . ?
H02A N02D H02C 109.0 . . ?
C01Z N02E H02D 110.5 . . ?
C01Z N02E H02E 110.3 . . ?
H02D N02E H02E 108.4 . . ?
Cl C02F Cl1 124.9(12) . . ?
Cl C02F H02H 106.1 . . ?
Cl C02F H02I 106.1 . . ?
Cl1 C02F H02H 106.1 . . ?
Cl1 C02F H02I 106.1 . . ?
H02H C02F H02I 106.3 . . ?
C01D N02G H02F 120.0 . . ?
C01D N02G H02G 120.0 . . ?
H02F N02G H02G 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
Cu01 S006 C00T C013 -117.3(5) . . . . ?
Cu01 S006 C00T C019 62.4(5) . . . . ?
Cu01 S007 C011 C014 80.1(3) . . . . ?
Cu01 S007 C011 C01O -105.7(2) . . . . ?
Cu01 P009 C00K C00U -45.9(6) . . . . ?
Cu01 P009 C00K C01X 134.3(6) . . . . ?
Cu01 P009 C00L C015 -60.3(6) . . . . ?
Cu01 P009 C00L C01M 118.0(6) . . . . ?
Cu01 P009 C00N C00W -40.2(6) . . . . ?
Cu01 P009 C00N C022 147.4(5) . . . . ?
Cu02 S005 C017 C01C -6.7(6) . . . . ?
Cu02 S005 C017 C01N 172.4(5) . . . . ?
Cu02 S006 C00T C013 -8.1(6) . . . . ?
Cu02 S006 C00T C019 171.6(4) . . . . ?
Cu02 S008 C00R C00S -128.9(5) 2_666 . . . ?
Cu02 S008 C00R C012 50.4(6) 2_666 . . . ?
Cu03 S005 C017 C01C 70.6(6) . . . . ?
Cu03 S005 C017 C01N -110.3(5) . . . . ?
Cu03 S007 C011 C014 -9.3(3) . . . . ?
Cu03 S007 C011 C01O 164.9(2) . . . . ?
Cu03 S008 C00R C00S 0.7(6) . . . . ?
Cu03 S008 C00R C012 179.9(5) . . . . ?
Cu04 S005 C017 C01C -83.2(6) 2_666 . . . ?
Cu04 S005 C017 C01N 95.9(5) 2_666 . . . ?
Cu04 S006 C00T C013 95.8(5) . . . . ?
Cu04 S006 C00T C019 -84.5(5) . . . . ?
Cu04 S008 C00R C00S 136.8(5) . . . . ?
Cu04 S008 C00R C012 -44.0(6) . . . . ?
Cu04 P00A C00O C00V 53.2(5) . . . . ?
Cu04 P00A C00O C010 -126.6(5) . . . . ?
Cu04 P00A C00P C00M 39.2(6) . . . . ?
Cu04 P00A C00P C01B -140.9(6) . . . . ?
Cu04 P00A C016 C01G -142.0(6) . . . . ?
Cu04 P00A C016 C01Q 32.8(6) . . . . ?
S005 C017 C01C C024 176.3(5) . . . . ?
S005 C017 C01N C026 -179.3(5) . . . . ?
S006 C00T C013 C01Y 176.0(5) . . . . ?
S006 C00T C019 C01S -177.4(5) . . . . ?
S007 C011 C01O C01Z -174.3(3) . . . . ?
S008 C00R C00S C01L 178.4(6) . . . . ?
S008 C00R C012 C01R -179.0(5) . . . . ?
P009 C00K C00U C018 179.3(5) . . . . ?
P009 C00K C01X C02B 179.6(7) . . . . ?
P009 C00L C015 C00Z 178.4(6) . . . . ?
P009 C00L C01M C027 -176.8(7) . . . . ?
P009 C00N C00W C01H -173.4(6) . . . . ?
P009 C00N C022 C023 173.7(6) . . . . ?
P00A C00O C00V C01W -179.8(5) . . . . ?
P00A C00O C010 C01J -179.9(5) . . . . ?
P00A C00P C01B C01E -179.7(6) . . . . ?
P00A C016 C01G C028 174.1(7) . . . . ?
P00A C016 C01Q C025 -173.5(6) . . . . ?
F00B C00X C00Z C015 -179.1(6) . . . . ?
F00B C00X C027 C01M -179.4(8) . . . . ?
F00C C01I C023 C022 -178.5(6) . . . . ?
F1 C01T C01W C00V -178.9(6) . . . . ?
F00F C01V C02B C01X 179.0(8) . . . . ?
C00K P009 C00L C015 175.0(5) . . . . ?
C00K P009 C00L C01M -6.7(7) . . . . ?
C00K P009 C00N C00W 86.6(6) . . . . ?
C00K P009 C00N C022 -85.9(6) . . . . ?
C00K C00U C018 C01V 2.2(11) . . . . ?
C00K C01X C02B C01V -0.2(15) . . . . ?
C00L P009 C00K C00U 78.1(5) . . . . ?
C00L P009 C00K C01X -101.7(7) . . . . ?
C00L P009 C00N C00W -165.5(5) . . . . ?
C00L P009 C00N C022 22.0(6) . . . . ?
C00L C01M C027 C00X -3.4(14) . . . . ?
C00M C00P C01B C01E 0.2(11) . . . . ?
C00M C01A C01K F00E 177.0(7) . . . . ?
C00M C01A C01K C01E -0.7(12) . . . . ?
C00N P009 C00K C00U -175.4(5) . . . . ?
C00N P009 C00K C01X 4.8(7) . . . . ?
C00N P009 C00L C015 68.5(6) . . . . ?
C00N P009 C00L C01M -113.2(6) . . . . ?
C00N C00W C01H C01I -0.2(11) . . . . ?
C00N C022 C023 C01I -1.0(11) . . . . ?
C00O P00A C00P C00M -86.4(5) . . . . ?
C00O P00A C00P C01B 93.5(6) . . . . ?
C00O P00A C016 C01G -13.5(7) . . . . ?
C00O P00A C016 C01Q 161.2(6) . . . . ?
C00O C00V C01W C01T 0.0(10) . . . . ?
C00O C010 C01J C01T -0.7(11) . . . . ?
C00P P00A C00O C00V 175.2(5) . . . . ?
C00P P00A C00O C010 -4.6(6) . . . . ?
C00P P00A C016 C01G 94.9(7) . . . . ?
C00P P00A C016 C01Q -90.4(6) . . . . ?
C00P C00M C01A C01K 2.5(11) . . . . ?
C00P C01B C01E C01K 1.6(12) . . . . ?
C00R C00S C01L N00Y 179.4(7) . . . . ?
C00R C00S C01L C01P 0.7(12) . . . . ?
C00R C012 C01R C01P 0.7(12) . . . . ?
C00S C00R C012 C01R 0.3(10) . . . . ?
C00S C01L C01P C01R 0.2(12) . . . . ?
C00T C013 C01Y N01F 178.2(7) . . . . ?
C00T C013 C01Y C01U 2.2(11) . . . . ?
C00T C019 C01S C01U 0.5(11) . . . . ?
C00U C00K C01X C02B -0.1(12) . . . . ?
C00U C018 C01V F00F 180.0(7) . . . . ?
C00U C018 C01V C02B -2.5(13) . . . . ?
C00V C00O C010 C01J 0.3(10) . . . . ?
C00W C00N C022 C023 1.3(11) . . . . ?
C00W C01H C01I F00C 179.1(6) . . . . ?
C00W C01H C01I C023 0.4(12) . . . . ?
C00X C00Z C015 C00L 0.3(11) . . . . ?
N00Y C01L C01P C01R -178.5(8) . . . . ?
C00Z C00X C027 C01M 3.9(14) . . . . ?
C010 C00O C00V C01W 0.1(10) . . . . ?
C010 C01J C01T F1 179.3(7) . . . . ?
C010 C01J C01T C01W 0.8(12) . . . . ?
C012 C00R C00S C01L -0.9(11) . . . . ?
C013 C00T C019 C01S 2.3(9) . . . . ?
C015 C00L C01M C027 1.5(12) . . . . ?
C016 P00A C00O C00V -75.5(5) . . . . ?
C016 P00A C00O C010 104.6(6) . . . . ?
C016 P00A C00P C00M 166.1(5) . . . . ?
C016 P00A C00P C01B -14.1(7) . . . . ?
C016 C01G C028 C02A -1.2(14) . . . . ?
C016 C01Q C025 C02A -0.6(12) . . . . ?
C017 C01C C024 C020 1.6(11) . . . . ?
C017 C01N C026 C020 4.4(12) . . . . ?
C017 C01N C026 N02D -172.3(8) . . . . ?
C018 C01V C02B C01X 1.6(15) . . . . ?
C019 C00T C013 C01Y -3.7(10) . . . . ?
C019 C01S C01U C01Y -2.0(13) . . . . ?
C01A C00M C00P P00A 177.6(5) . . . . ?
C01A C00M C00P C01B -2.3(10) . . . . ?
C01B C01E C01K F00E -179.1(7) . . . . ?
C01B C01E C01K C01A -1.3(13) . . . . ?
C01C C017 C01N C026 -0.1(10) . . . . ?
C01D C014 C011 S007 174.1(4) . . . . ?
C01D C014 C011 C01O 0.0 . . . . ?
C014 C01D C021 C01Z 0.0 . . . . ?
C014 C011 C01O C01Z 0.0 . . . . ?
C011 C01O C01Z C021 0.0 . . . . ?
C011 C01O C01Z N02E -177.3(8) . . . . ?
C01O C01Z C021 C01D 0.0 . . . . ?
C021 C01D C014 C011 0.0 . . . . ?
C01G C016 C01Q C025 1.5(12) . . . . ?
C01G C028 C02A F00I -178.5(8) . . . . ?
C01G C028 C02A C025 2.2(15) . . . . ?
C01H C01I C023 C022 0.2(12) . . . . ?
C01J C01T C01W C00V -0.5(11) . . . . ?
C01L C01P C01R C012 -0.9(12) . . . . ?
C01M C00L C015 C00Z 0.0(11) . . . . ?
C01N C017 C01C C024 -2.8(10) . . . . ?
C01Q C016 C01G C028 -0.6(13) . . . . ?
C01Q C025 C02A F00I 179.4(8) . . . . ?
C01Q C025 C02A C028 -1.2(14) . . . . ?
C01S C01U C01Y C013 0.6(12) . . . . ?
C01S C01U C01Y N01F -175.3(8) . . . . ?
C01X C00K C00U C018 -0.9(10) . . . . ?
C022 C00N C00W C01H -0.6(11) . . . . ?
C024 C020 C026 C01N -5.7(13) . . . . ?
C024 C020 C026 N02D 171.0(8) . . . . ?
C026 C020 C024 C01C 2.6(12) . . . . ?
C027 C00X C00Z C015 -2.2(12) . . . . ?
N02E C01Z C021 C01D 177.3(8) . . . . ?
N02G C01D C014 C011 177.6(11) . . . . ?
N02G C01D C021 C01Z -177.8(10) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 453.5 115.2 ?

_olex2_submission_special_instructions 'No special instructions were received'
