# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 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_221015a_auto
_database_code_depnum_ccdc_archive 'CCDC 2309315'
loop_
_audit_author_name
_audit_author_address
'Yundong Cao'
;University of Jinan
China
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C192 H156 Cu14 F18 S18, 3(N)'
_chemical_formula_sum            'C192 H156 Cu14 F18 N3 S18'
_chemical_formula_weight         4313.83
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'Cu C P S'
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'
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'
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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.8808(3)
_cell_length_b                   26.8808(3)
_cell_length_c                   24.3765(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15254.1(4)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    10733
_cell_measurement_temperature    172.99(10)
_cell_measurement_theta_max      76.1970
_cell_measurement_theta_min      3.2520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6555
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            16920
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.912
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.388
_diffrn_reflns_theta_min         2.625
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      172.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -143.00 -80.00   1.00    0.30    --  -91.75 -91.00-142.00   63
  2  ω   -121.00 -73.00   1.00    0.16    --  -48.42-125.00 -90.00   48
  3  ω   -161.00 -82.00   1.00    0.30    --  -91.75 -73.00 -42.00   79
  4  ω    -93.00 -34.00   1.00    0.30    --  -91.75  73.00  87.00   59
  5  ω    -37.00  25.00   1.00    0.16    --  -48.42  33.00-163.00   62
  6  ω    101.00 168.00   1.00    0.30    --  106.65  19.00-120.00   67
  7  ω     34.00  64.00   1.00    0.30    --  106.65 -57.00 -90.00   30
  8  ω     47.00 105.00   1.00    0.30    --  106.65 -77.00-150.00   58
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0625994000
_diffrn_orient_matrix_UB_12      0.0130563000
_diffrn_orient_matrix_UB_13      0.0039803000
_diffrn_orient_matrix_UB_21      -0.0050516000
_diffrn_orient_matrix_UB_22      -0.0258931000
_diffrn_orient_matrix_UB_23      -0.0575265000
_diffrn_orient_matrix_UB_31      0.0208119000
_diffrn_orient_matrix_UB_32      0.0594651000
_diffrn_orient_matrix_UB_33      -0.0258658000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5666
_reflns_number_total             6492
_reflns_odcompleteness_completeness 98.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.248
_refine_diff_density_min         -1.183
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         6492
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0540
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1001P)²+70.0871P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1640
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 F011, C00R
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
 F015, C00V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(F015) \\sim Ueq, Uanis(C00V) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: N2(0.25) N1(0.25)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C00F(H00A,H00B)
5.b Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00L(H00L), C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C013(H013), C014(H014)
;
_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
Cu01 Cu 0.71990(2) 0.49870(2) 0.43478(2) 0.01980(16) Uani 1 1 d . U . . .
Cu02 Cu 0.666667 0.333333 0.45161(4) 0.0223(2) Uani 1 3 d S TU P . .
Cu03 Cu 0.74898(3) 0.38329(3) 0.36844(2) 0.03323(18) Uani 1 1 d . U . . .
S004 S 0.76133(3) 0.47462(3) 0.36840(3) 0.01879(19) Uani 1 1 d . U . . .
S005 S 0.65079(3) 0.40786(3) 0.45316(3) 0.01972(19) Uani 1 1 d . U . . .
S006 S 0.74299(4) 0.58269(3) 0.46941(3) 0.0238(2) Uani 1 1 d . U . . .
C3 C 0.88253(14) 0.54927(14) 0.36266(13) 0.0215(6) Uani 1 1 d . U . . .
C4 C 0.81024(15) 0.64188(14) 0.44405(14) 0.0239(7) Uani 1 1 d . U . . .
C5 C 0.75238(15) 0.58441(15) 0.54366(14) 0.0242(7) Uani 1 1 d . U . . .
C6 C 0.60088(15) 0.40290(16) 0.55527(15) 0.0273(7) Uani 1 1 d . U . . .
C1 C 0.82586(14) 0.52986(14) 0.33425(13) 0.0212(6) Uani 1 1 d . U . . .
H1A H 0.827810 0.515383 0.297430 0.025 Uiso 1 1 calc R U . . .
H1B H 0.821442 0.563949 0.328792 0.025 Uiso 1 1 calc R U . . .
C00C C 0.69127(15) 0.60670(15) 0.45875(14) 0.0231(7) Uani 1 1 d . U . . .
C00D C 0.63289(15) 0.56551(15) 0.45662(15) 0.0263(7) Uani 1 1 d . U . . .
H00D H 0.621529 0.525926 0.458466 0.032 Uiso 1 1 calc R U . . .
C00E C 0.76158(16) 0.54296(17) 0.56754(15) 0.0298(8) Uani 1 1 d . U . . .
H00E H 0.763466 0.515004 0.545178 0.036 Uiso 1 1 calc R U . . .
C00F C 0.58782(14) 0.39241(16) 0.49538(15) 0.0260(7) Uani 1 1 d . U . . .
H00A H 0.571996 0.416624 0.482508 0.031 Uiso 1 1 calc R U . . .
H00B H 0.557866 0.351749 0.489974 0.031 Uiso 1 1 calc R U . . .
C00G C 0.81355(17) 0.65795(17) 0.38875(16) 0.0322(8) Uani 1 1 d . U . . .
H00G H 0.780334 0.639488 0.366206 0.039 Uiso 1 1 calc R U . . .
C00H C 0.92603(18) 0.60556(18) 0.35644(19) 0.0387(9) Uani 1 1 d . U . . .
H00H H 0.918909 0.631728 0.336494 0.046 Uiso 1 1 calc R U . . .
C00I C 0.70639(18) 0.66405(17) 0.45442(18) 0.0357(9) Uani 1 1 d . U . . .
H00I H 0.745754 0.693015 0.455308 0.043 Uiso 1 1 calc R U . . .
C00J C 0.74921(19) 0.62477(19) 0.57748(17) 0.0363(9) Uani 1 1 d . U . . .
H00J H 0.742616 0.653357 0.561885 0.044 Uiso 1 1 calc R U . . .
C00K C 0.76436(18) 0.5809(2) 0.65850(17) 0.0396(9) Uani 1 1 d . U . . .
C00L C 0.60278(18) 0.3619(2) 0.58860(17) 0.0375(9) Uani 1 1 d . U . . .
H00L H 0.597148 0.327118 0.572956 0.045 Uiso 1 1 calc R U . . .
C00M C 0.89400(16) 0.51196(17) 0.39197(15) 0.0299(8) Uani 1 1 d . U . . .
H00M H 0.864866 0.472967 0.396323 0.036 Uiso 1 1 calc R U . . .
C00N C 0.61029(17) 0.45382(18) 0.57911(18) 0.0360(9) Uani 1 1 d . U . . .
H00N H 0.609251 0.482325 0.556907 0.043 Uiso 1 1 calc R U . . .
C00O C 0.66456(19) 0.67937(18) 0.44883(19) 0.0392(9) Uani 1 1 d . U . . .
H00O H 0.675984 0.718825 0.444924 0.047 Uiso 1 1 calc R U . . .
C00P C 0.59138(17) 0.58127(17) 0.45188(16) 0.0315(8) Uani 1 1 d . U . . .
H00P H 0.552010 0.552334 0.450729 0.038 Uiso 1 1 calc R U . . .
C00Q C 0.7557(2) 0.6231(2) 0.63362(18) 0.0439(10) Uani 1 1 d . U . . .
H00Q H 0.754200 0.651257 0.655980 0.053 Uiso 1 1 calc R U . . .
C00R C 0.60619(19) 0.63869(18) 0.44877(16) 0.0368(8) Uani 1 1 d . U . . .
C00S C 0.86494(19) 0.70057(18) 0.36679(17) 0.0383(9) Uani 1 1 d . U . . .
H00S H 0.866293 0.711425 0.329490 0.046 Uiso 1 1 calc R U . . .
C00T C 0.76807(18) 0.5420(2) 0.62417(17) 0.0371(9) Uani 1 1 d . U . . .
H00T H 0.775260 0.513768 0.639639 0.044 Uiso 1 1 calc R U . . .
C00U C 0.85976(19) 0.6689(2) 0.47512(18) 0.0456(11) Uani 1 1 d . U . . .
H00U H 0.858818 0.658567 0.512522 0.055 Uiso 1 1 calc R U . . .
C00V C 0.91427(19) 0.7275(2) 0.3984(2) 0.0449(10) Uani 1 1 d . U . . .
C00W C 0.94777(19) 0.5312(2) 0.41498(18) 0.0422(10) Uani 1 1 d . U . . .
H00W H 0.954947 0.505391 0.435451 0.051 Uiso 1 1 calc R U . . .
C00X C 0.99126(18) 0.5879(2) 0.40844(19) 0.0486(12) Uani 1 1 d . U . . .
H00X H 1.028099 0.600976 0.424143 0.058 Uiso 1 1 calc R U . . .
C00Y C 0.9800(2) 0.6244(2) 0.3790(2) 0.0523(12) Uani 1 1 d . U . . .
H00Y H 1.009437 0.663098 0.373817 0.063 Uiso 1 1 calc R U . . .
C00Z C 0.6128(2) 0.3714(3) 0.6445(2) 0.0545(12) Uani 1 1 d . U . . .
H00Z H 0.612602 0.342454 0.667064 0.065 Uiso 1 1 calc R U . . .
C010 C 0.6213(2) 0.4637(2) 0.6351(2) 0.0507(12) Uani 1 1 d . U . . .
H010 H 0.627441 0.498667 0.650963 0.061 Uiso 1 1 calc R U . . .
F011 F 0.5607(2) 0.6564(3) 0.4472(3) 0.1221(16) Uani 1 1 d . U . . .
F012 F 0.7684(3) 0.5775(3) 0.7198(2) 0.139(2) Uani 1 1 d . U . . .
C013 C 0.9106(2) 0.7109(3) 0.4524(2) 0.0606(16) Uani 1 1 d . U . . .
H013 H 0.944089 0.728790 0.474647 0.073 Uiso 1 1 calc R U . . .
C014 C 0.6230(2) 0.4225(3) 0.66738(19) 0.0596(14) Uani 1 1 d . U . . .
H014 H 0.631357 0.429366 0.705417 0.071 Uiso 1 1 calc R U . . .
F015 F 0.9714(2) 0.7722(3) 0.3731(3) 0.147(2) Uani 1 1 d . U . . .
N2 N 0.6204(8) 0.4771(8) 0.8153(8) 0.059(4) Uiso 0.25 1 d . . P . .
N1 N 0.659(4) 0.372(3) 0.842(3) 0.18(2) Uiso 0.25 1 d . . P . .


_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 S004 2.2357(9) . ?
Cu01 S005 2.2534(9) . ?
Cu01 S006 2.1896(9) . ?
Cu02 Cu03 2.7996(8) 3_665 ?
Cu02 Cu03 2.7996(8) . ?
Cu02 Cu03 2.7997(8) 2_655 ?
Cu02 S005 2.2478(7) 2_655 ?
Cu02 S005 2.2478(7) 3_665 ?
Cu02 S005 2.2477(7) . ?
Cu03 Cu03 2.5803(9) 17 ?
Cu03 Cu03 2.5800(9) 18_545 ?
Cu03 S004 2.3643(9) 17 ?
Cu03 S004 2.3069(9) . ?
Cu03 S005 2.3133(9) 3_665 ?
S004 C1 1.825(3) . ?
S005 C00F 1.842(3) . ?
S006 C4 1.818(4) . ?
S006 C5 1.825(4) . ?
S006 C00C 1.820(3) . ?
C3 C1 1.509(4) . ?
C3 C00H 1.382(5) . ?
C3 C00M 1.386(5) . ?
C4 C00G 1.405(5) . ?
C4 C00U 1.381(5) . ?
C5 C00E 1.384(5) . ?
C5 C00J 1.399(5) . ?
C6 C00F 1.495(5) . ?
C6 C00L 1.390(6) . ?
C6 C00N 1.389(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C00C C00D 1.398(5) . ?
C00C C00I 1.388(5) . ?
C00D H00D 0.9500 . ?
C00D C00P 1.382(5) . ?
C00E H00E 0.9500 . ?
C00E C00T 1.393(5) . ?
C00F H00A 0.9900 . ?
C00F H00B 0.9900 . ?
C00G H00G 0.9500 . ?
C00G C00S 1.387(6) . ?
C00H H00H 0.9500 . ?
C00H C00Y 1.388(6) . ?
C00I H00I 0.9500 . ?
C00I C00O 1.384(6) . ?
C00J H00J 0.9500 . ?
C00J C00Q 1.383(6) . ?
C00K C00Q 1.403(7) . ?
C00K C00T 1.382(6) . ?
C00K F012 1.505(7) . ?
C00L H00L 0.9500 . ?
C00L C00Z 1.387(7) . ?
C00M H00M 0.9500 . ?
C00M C00W 1.387(6) . ?
C00N H00N 0.9500 . ?
C00N C010 1.394(6) . ?
C00O H00O 0.9500 . ?
C00O C00R 1.393(6) . ?
C00P H00P 0.9500 . ?
C00P C00R 1.390(6) . ?
C00Q H00Q 0.9500 . ?
C00R F011 1.519(6) . ?
C00S H00S 0.9500 . ?
C00S C00V 1.384(7) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00U C013 1.380(6) . ?
C00V C013 1.378(7) . ?
C00V F015 1.530(7) . ?
C00W H00W 0.9500 . ?
C00W C00X 1.389(7) . ?
C00X H00X 0.9500 . ?
C00X C00Y 1.367(8) . ?
C00Y H00Y 0.9500 . ?
C00Z H00Z 0.9500 . ?
C00Z C014 1.378(9) . ?
C010 H010 0.9500 . ?
C010 C014 1.380(9) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
N1 N1 1.24(5) 18_546 ?
N1 N1 1.24(5) 17_556 ?

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
S004 Cu01 S005 95.18(3) . . ?
S006 Cu01 S004 130.71(4) . . ?
S006 Cu01 S005 134.09(4) . . ?
Cu03 Cu02 Cu03 73.35(3) 3_665 . ?
Cu03 Cu02 Cu03 73.35(3) . 2_655 ?
Cu03 Cu02 Cu03 73.35(3) 3_665 2_655 ?
S005 Cu02 Cu03 92.38(3) 3_665 3_665 ?
S005 Cu02 Cu03 126.46(4) 2_655 . ?
S005 Cu02 Cu03 92.38(3) 2_655 2_655 ?
S005 Cu02 Cu03 53.20(3) 2_655 3_665 ?
S005 Cu02 Cu03 126.46(4) 3_665 2_655 ?
S005 Cu02 Cu03 126.46(4) . 3_665 ?
S005 Cu02 Cu03 53.20(3) . 2_655 ?
S005 Cu02 Cu03 53.20(3) 3_665 . ?
S005 Cu02 Cu03 92.37(3) . . ?
S005 Cu02 S005 119.973(3) 2_655 . ?
S005 Cu02 S005 119.972(2) 3_665 2_655 ?
S005 Cu02 S005 119.970(2) 3_665 . ?
Cu03 Cu03 Cu02 102.848(19) 17 . ?
Cu03 Cu03 Cu02 102.849(19) 18_545 . ?
Cu03 Cu03 Cu03 80.79(3) 18_545 17 ?
S004 Cu03 Cu02 152.85(3) 17 . ?
S004 Cu03 Cu02 99.75(3) . . ?
S004 Cu03 Cu03 136.04(3) . 17 ?
S004 Cu03 Cu03 90.26(3) 17 18_545 ?
S004 Cu03 Cu03 57.54(3) . 18_545 ?
S004 Cu03 Cu03 55.41(3) 17 17 ?
S004 Cu03 S004 107.32(3) . 17 ?
S004 Cu03 S005 115.45(4) . 3_665 ?
S005 Cu03 Cu02 51.08(2) 3_665 . ?
S005 Cu03 Cu03 108.10(3) 3_665 17 ?
S005 Cu03 Cu03 153.33(3) 3_665 18_545 ?
S005 Cu03 S004 115.68(3) 3_665 17 ?
Cu01 S004 Cu03 118.71(4) . . ?
Cu01 S004 Cu03 115.43(4) . 18_545 ?
Cu03 S004 Cu03 67.04(3) . 18_545 ?
C1 S004 Cu01 120.19(11) . . ?
C1 S004 Cu03 116.01(11) . . ?
C1 S004 Cu03 106.37(11) . 18_545 ?
Cu01 S005 Cu03 105.28(4) . 2_655 ?
Cu02 S005 Cu01 122.78(4) . . ?
Cu02 S005 Cu03 75.72(3) . 2_655 ?
C00F S005 Cu01 121.48(12) . . ?
C00F S005 Cu02 111.77(12) . . ?
C00F S005 Cu03 107.10(11) . 2_655 ?
C4 S006 Cu01 114.61(11) . . ?
C4 S006 C5 104.51(16) . . ?
C4 S006 C00C 104.05(16) . . ?
C5 S006 Cu01 111.89(12) . . ?
C00C S006 Cu01 115.94(11) . . ?
C00C S006 C5 104.67(16) . . ?
C00H C3 C1 118.9(3) . . ?
C00H C3 C00M 118.4(3) . . ?
C00M C3 C1 122.5(3) . . ?
C00G C4 S006 118.5(3) . . ?
C00U C4 S006 123.3(3) . . ?
C00U C4 C00G 117.9(3) . . ?
C00E C5 S006 118.3(3) . . ?
C00E C5 C00J 118.8(3) . . ?
C00J C5 S006 122.9(3) . . ?
C00L C6 C00F 121.3(4) . . ?
C00N C6 C00F 120.3(4) . . ?
C00N C6 C00L 118.4(4) . . ?
S004 C1 H1A 108.0 . . ?
S004 C1 H1B 108.0 . . ?
C3 C1 S004 117.2(2) . . ?
C3 C1 H1A 108.0 . . ?
C3 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C00D C00C S006 118.6(3) . . ?
C00I C00C S006 123.6(3) . . ?
C00I C00C C00D 117.8(3) . . ?
C00C C00D H00D 119.4 . . ?
C00P C00D C00C 121.3(3) . . ?
C00P C00D H00D 119.4 . . ?
C5 C00E H00E 119.8 . . ?
C5 C00E C00T 120.4(4) . . ?
C00T C00E H00E 119.8 . . ?
S005 C00F H00A 108.8 . . ?
S005 C00F H00B 108.8 . . ?
C6 C00F S005 113.6(2) . . ?
C6 C00F H00A 108.8 . . ?
C6 C00F H00B 108.8 . . ?
H00A C00F H00B 107.7 . . ?
C4 C00G H00G 119.7 . . ?
C00S C00G C4 120.5(4) . . ?
C00S C00G H00G 119.7 . . ?
C3 C00H H00H 119.6 . . ?
C3 C00H C00Y 120.9(4) . . ?
C00Y C00H H00H 119.6 . . ?
C00C C00I H00I 119.7 . . ?
C00O C00I C00C 120.5(4) . . ?
C00O C00I H00I 119.7 . . ?
C5 C00J H00J 120.0 . . ?
C00Q C00J C5 120.0(4) . . ?
C00Q C00J H00J 120.0 . . ?
C00Q C00K F012 121.6(5) . . ?
C00T C00K C00Q 117.0(4) . . ?
C00T C00K F012 121.4(5) . . ?
C6 C00L H00L 119.7 . . ?
C00Z C00L C6 120.7(4) . . ?
C00Z C00L H00L 119.7 . . ?
C3 C00M H00M 119.8 . . ?
C3 C00M C00W 120.4(4) . . ?
C00W C00M H00M 119.8 . . ?
C6 C00N H00N 119.5 . . ?
C6 C00N C010 121.0(4) . . ?
C010 C00N H00N 119.5 . . ?
C00I C00O H00O 119.0 . . ?
C00I C00O C00R 122.0(4) . . ?
C00R C00O H00O 119.0 . . ?
C00D C00P H00P 119.4 . . ?
C00D C00P C00R 121.2(4) . . ?
C00R C00P H00P 119.4 . . ?
C00J C00Q C00K 121.9(4) . . ?
C00J C00Q H00Q 119.0 . . ?
C00K C00Q H00Q 119.0 . . ?
C00O C00R F011 121.4(4) . . ?
C00P C00R C00O 117.2(4) . . ?
C00P C00R F011 121.4(4) . . ?
C00G C00S H00S 119.5 . . ?
C00V C00S C00G 121.0(4) . . ?
C00V C00S H00S 119.5 . . ?
C00E C00T H00T 119.0 . . ?
C00K C00T C00E 121.9(4) . . ?
C00K C00T H00T 119.0 . . ?
C4 C00U H00U 119.7 . . ?
C013 C00U C4 120.7(4) . . ?
C013 C00U H00U 119.7 . . ?
C00S C00V F015 120.7(5) . . ?
C013 C00V C00S 117.9(4) . . ?
C013 C00V F015 121.4(5) . . ?
C00M C00W H00W 119.6 . . ?
C00M C00W C00X 120.8(4) . . ?
C00X C00W H00W 119.6 . . ?
C00W C00X H00X 120.7 . . ?
C00Y C00X C00W 118.7(4) . . ?
C00Y C00X H00X 120.7 . . ?
C00H C00Y H00Y 119.6 . . ?
C00X C00Y C00H 120.9(4) . . ?
C00X C00Y H00Y 119.6 . . ?
C00L C00Z H00Z 119.9 . . ?
C014 C00Z C00L 120.2(5) . . ?
C014 C00Z H00Z 119.9 . . ?
C00N C010 H010 120.2 . . ?
C014 C010 C00N 119.6(5) . . ?
C014 C010 H010 120.2 . . ?
C00U C013 H013 119.0 . . ?
C00V C013 C00U 122.0(4) . . ?
C00V C013 H013 119.0 . . ?
C00Z C014 C010 120.1(4) . . ?
C00Z C014 H014 120.0 . . ?
C010 C014 H014 120.0 . . ?
N1 N1 N1 109(6) 18_546 17_556 ?

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 S004 C1 C3 82.6(3) . . . . ?
Cu01 S005 C00F C6 -74.6(3) . . . . ?
Cu01 S006 C4 C00G 67.1(3) . . . . ?
Cu01 S006 C4 C00U -107.4(4) . . . . ?
Cu01 S006 C5 C00E 19.0(3) . . . . ?
Cu01 S006 C5 C00J -159.3(3) . . . . ?
Cu01 S006 C00C C00D 32.3(3) . . . . ?
Cu01 S006 C00C C00I -150.0(3) . . . . ?
Cu02 S005 C00F C6 83.6(3) . . . . ?
Cu03 S004 C1 C3 -143.8(2) 18_545 . . . ?
Cu03 S004 C1 C3 -71.8(3) . . . . ?
Cu03 S005 C00F C6 164.7(2) 2_655 . . . ?
S006 C4 C00G C00S -176.2(3) . . . . ?
S006 C4 C00U C013 175.3(5) . . . . ?
S006 C5 C00E C00T -179.0(3) . . . . ?
S006 C5 C00J C00Q 178.8(3) . . . . ?
S006 C00C C00D C00P 176.1(3) . . . . ?
S006 C00C C00I C00O -177.0(3) . . . . ?
C3 C00H C00Y C00X -0.8(8) . . . . ?
C3 C00M C00W C00X -0.9(6) . . . . ?
C4 S006 C5 C00E -105.6(3) . . . . ?
C4 S006 C5 C00J 76.1(4) . . . . ?
C4 S006 C00C C00D 159.1(3) . . . . ?
C4 S006 C00C C00I -23.2(4) . . . . ?
C4 C00G C00S C00V 1.1(7) . . . . ?
C4 C00U C013 C00V 0.1(10) . . . . ?
C5 S006 C4 C00G -170.0(3) . . . . ?
C5 S006 C4 C00U 15.4(4) . . . . ?
C5 S006 C00C C00D -91.5(3) . . . . ?
C5 S006 C00C C00I 86.2(4) . . . . ?
C5 C00E C00T C00K 1.5(6) . . . . ?
C5 C00J C00Q C00K -1.3(7) . . . . ?
C6 C00L C00Z C014 -2.3(7) . . . . ?
C6 C00N C010 C014 0.3(7) . . . . ?
C1 C3 C00H C00Y -175.9(4) . . . . ?
C1 C3 C00M C00W 176.7(4) . . . . ?
C00C S006 C4 C00G -60.5(3) . . . . ?
C00C S006 C4 C00U 125.0(4) . . . . ?
C00C S006 C5 C00E 145.3(3) . . . . ?
C00C S006 C5 C00J -33.0(4) . . . . ?
C00C C00D C00P C00R 0.3(6) . . . . ?
C00C C00I C00O C00R 1.7(7) . . . . ?
C00D C00C C00I C00O 0.7(6) . . . . ?
C00D C00P C00R C00O 2.0(6) . . . . ?
C00D C00P C00R F011 -176.1(4) . . . . ?
C00E C5 C00J C00Q 0.5(6) . . . . ?
C00F C6 C00L C00Z -177.5(4) . . . . ?
C00F C6 C00N C010 178.5(4) . . . . ?
C00G C4 C00U C013 0.7(7) . . . . ?
C00G C00S C00V C013 -0.3(8) . . . . ?
C00G C00S C00V F015 176.8(5) . . . . ?
C00H C3 C1 S004 -147.9(3) . . . . ?
C00H C3 C00M C00W 0.8(6) . . . . ?
C00I C00C C00D C00P -1.7(6) . . . . ?
C00I C00O C00R C00P -3.1(7) . . . . ?
C00I C00O C00R F011 175.0(4) . . . . ?
C00J C5 C00E C00T -0.6(6) . . . . ?
C00L C6 C00F S005 -82.9(4) . . . . ?
C00L C6 C00N C010 -0.2(6) . . . . ?
C00L C00Z C014 C010 2.4(8) . . . . ?
C00M C3 C1 S004 36.3(4) . . . . ?
C00M C3 C00H C00Y 0.0(6) . . . . ?
C00M C00W C00X C00Y 0.2(7) . . . . ?
C00N C6 C00F S005 98.4(4) . . . . ?
C00N C6 C00L C00Z 1.2(6) . . . . ?
C00N C010 C014 C00Z -1.4(7) . . . . ?
C00Q C00K C00T C00E -2.1(6) . . . . ?
C00S C00V C013 C00U -0.3(9) . . . . ?
C00T C00K C00Q C00J 2.0(7) . . . . ?
C00U C4 C00G C00S -1.3(6) . . . . ?
C00W C00X C00Y C00H 0.7(8) . . . . ?
F012 C00K C00Q C00J -176.9(5) . . . . ?
F012 C00K C00T C00E 176.8(5) . . . . ?
F015 C00V C013 C00U -177.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.369
_oxdiff_exptl_absorpt_empirical_full_min 0.662
####################################################################### 
# 
# 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_cydch33_auto
_database_code_depnum_ccdc_archive 'CCDC 2309316'
loop_
_audit_author_name
_audit_author_address
'Yundong Cao'
;University of Jinan
China
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT973_cydch33_auto        
;
PROBLEM: Check Calcd Positive Resid. Density on       Cu2       1.92 eA-3
RESPONSE: This alert probably due to difficulties in absorption correction.
;
# Added during the CSD deposition process: Tuesday 21 November 2023 05:55 AM
# end Validation Reply Form

_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C192 H156 Cu14 F18 O0.75 P6 S12, 1.5(N), 1.5(C)'
_chemical_formula_sum            'C193.50 H156 Cu14 F18 N1.50 O0.75 P6 S12'
_chemical_formula_weight         4316.29
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu C N O S P'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   26.7455(6)
_cell_length_b                   26.7455(6)
_cell_length_c                   24.2413(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15017.2(7)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    8236
_cell_measurement_temperature    99.99(10)
_cell_measurement_theta_max      28.5720
_cell_measurement_theta_min      2.4290
_shelx_estimated_absorpt_T_max   0.849
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    1.691
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.04937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.84a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.432
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             6550
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0562
_diffrn_reflns_av_unetI/netI     0.0943
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.804
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18865
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.804
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.276
_diffrn_reflns_theta_min         1.949
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.99(10)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.804
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  38.00   0.50    2.60    --    8.16  85.00  45.00  122
  2  ω    -19.00   6.00   0.50    2.60    --  -11.29 -99.00-120.00   50
  3  ω     -7.00  47.00   0.50    2.60    --    8.16 -99.00 120.00  108
  4  ω    -16.00  10.00   0.50    2.60    --  -11.29 -99.00 120.00   52
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0153176000
_diffrn_orient_matrix_UB_12      0.0048035000
_diffrn_orient_matrix_UB_13      0.0251250000
_diffrn_orient_matrix_UB_21      0.0052390000
_diffrn_orient_matrix_UB_22      -0.0228549000
_diffrn_orient_matrix_UB_23      -0.0064104000
_diffrn_orient_matrix_UB_31      0.0260047000
_diffrn_orient_matrix_UB_32      0.0197807000
_diffrn_orient_matrix_UB_33      -0.0135517000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4984
_reflns_number_total             8029
_reflns_odcompleteness_completeness 98.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.84a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.425
_refine_diff_density_min         -1.463
_refine_diff_density_rms         0.219
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         8029
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1501
_refine_ls_R_factor_gt           0.0862
_refine_ls_restrained_S_all      1.029
_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)+(0.1285P)²+407.4794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2169
_refine_ls_wR_factor_ref         0.2623
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C28) \\sim Ueq, Uanis(N1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: O8(0.125) N1(0.25) C28(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C1(H1A,H1B)
4.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13), C14(H14), C15(H15),
 C16(H16), C19(H19), C21(H21), C25(H25), C33(H33), C35(H35), C38(H38), C43(H43),
  C44(H44), C17(H17), C23(H23), C24(H24), C27(H27), C26(H26)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.000000 0.000000 0.38202(6) 0.0174(3) Uani 1 3 d S T P . .
Cu2 Cu -0.11239(4) 0.05346(4) 0.39792(3) 0.0151(2) Uani 1 1 d . . . . .
Cu3 Cu 0.05137(5) -0.03310(4) 0.46484(4) 0.0322(3) Uani 1 1 d . . . . .
S4 S -0.09095(7) -0.01619(7) 0.37987(7) 0.0153(4) Uani 1 1 d . . . . .
P5 P -0.17345(8) 0.07631(8) 0.36256(7) 0.0167(4) Uani 1 1 d . . . . .
S6 S -0.04685(7) 0.09570(7) 0.46464(7) 0.0157(4) Uani 1 1 d . . . . .
C2 C -0.1388(3) -0.0793(3) 0.3377(3) 0.0189(14) Uani 1 1 d . . . . .
H2A H -0.128448 -0.109650 0.343498 0.023 Uiso 1 1 calc R U . . .
H2B H -0.179021 -0.094749 0.350398 0.023 Uiso 1 1 calc R U . . .
C3 C -0.1648(3) 0.0856(3) 0.2883(3) 0.0213(15) Uani 1 1 d . . . . .
C4 C -0.1661(3) 0.1435(3) 0.3884(3) 0.0199(15) Uani 1 1 d . . . . .
C5 C -0.3666(4) -0.0610(4) 0.3838(3) 0.0312(19) Uani 1 1 d . . . . .
C6 C -0.1358(3) -0.0664(3) 0.2764(3) 0.0216(15) Uani 1 1 d . . . . .
C7 C -0.2667(3) -0.0340(3) 0.3761(3) 0.0226(15) Uani 1 1 d . . . . .
H7 H -0.238390 -0.045459 0.374073 0.027 Uiso 1 1 calc R U . . .
C8 C -0.3241(3) -0.0757(4) 0.3817(3) 0.0272(17) Uani 1 1 d . . . . .
H8 H -0.334460 -0.115158 0.384106 0.033 Uiso 1 1 calc R U . . .
C9 C -0.1991(4) 0.0899(4) 0.1970(3) 0.034(2) Uani 1 1 d . . . . .
H9 H -0.228500 0.088889 0.174169 0.041 Uiso 1 1 calc R U . . .
C10 C -0.2077(4) 0.0836(4) 0.2538(3) 0.0288(18) Uani 1 1 d . . . . .
H10 H -0.242838 0.078010 0.269182 0.035 Uiso 1 1 calc R U . . .
F11 F -0.4306(4) -0.1059(5) 0.3861(5) 0.116(3) Uani 1 1 d . . . . .
C12 C -0.1055(4) 0.1005(3) 0.2074(3) 0.0300(18) Uani 1 1 d . . . . .
H12 H -0.070079 0.106806 0.192179 0.036 Uiso 1 1 calc R U . . .
C13 C -0.1144(3) 0.0940(3) 0.2646(3) 0.0246(16) Uani 1 1 d . . . . .
H13 H -0.084986 0.095335 0.287541 0.029 Uiso 1 1 calc R U . . .
C14 C -0.0932(4) -0.0635(4) 0.2441(3) 0.034(2) Uani 1 1 d . . . . .
H14 H -0.063470 -0.068293 0.260224 0.040 Uiso 1 1 calc R U . . .
C15 C -0.3491(3) -0.0021(4) 0.3837(4) 0.0329(19) Uani 1 1 d . . . . .
H15 H -0.377375 0.009307 0.387303 0.039 Uiso 1 1 calc R U . . .
C16 C -0.1779(4) -0.0566(4) 0.2527(3) 0.0307(19) Uani 1 1 d . . . . .
H16 H -0.207692 -0.057705 0.275043 0.037 Uiso 1 1 calc R U . . .
C18 C -0.2494(3) 0.0243(3) 0.3735(3) 0.0200(15) Uani 1 1 d . . . . .
C19 C -0.1699(4) 0.1980(4) 0.4664(3) 0.0295(18) Uani 1 1 d . . . . .
H19 H -0.180054 0.198777 0.503769 0.035 Uiso 1 1 calc R U . . .
C20 C -0.1488(4) 0.0976(4) 0.1729(3) 0.033(2) Uani 1 1 d . . . . .
C21 C -0.2913(3) 0.0399(4) 0.3784(4) 0.033(2) Uani 1 1 d . . . . .
H21 H -0.280544 0.079585 0.378196 0.040 Uiso 1 1 calc R U . . .
C22 C -0.1477(4) 0.2480(4) 0.4349(4) 0.040(2) Uani 1 1 d . . . . .
C25 C -0.1775(4) 0.1468(4) 0.4440(3) 0.0282(17) Uani 1 1 d . . . . .
H25 H -0.190633 0.113646 0.466801 0.034 Uiso 1 1 calc R U . . .
F28 F -0.1407(5) 0.1015(5) 0.1107(4) 0.123(4) Uani 1 1 d . . . . .
C33 C -0.0921(5) -0.0535(4) 0.1868(4) 0.045(2) Uani 1 1 d . . . . .
H33 H -0.063231 -0.053856 0.164261 0.054 Uiso 1 1 calc R U . . .
C35 C -0.1362(5) 0.2441(4) 0.3797(4) 0.046(3) Uani 1 1 d . . . . .
H35 H -0.122798 0.277238 0.356849 0.056 Uiso 1 1 calc R U . . .
C38 C -0.1439(4) 0.1931(4) 0.3570(4) 0.036(2) Uani 1 1 d . . . . .
H38 H -0.133719 0.192391 0.319601 0.043 Uiso 1 1 calc R U . . .
C43 C -0.1763(5) -0.0452(4) 0.1968(4) 0.040(2) Uani 1 1 d . . . . .
H43 H -0.205183 -0.038811 0.181236 0.048 Uiso 1 1 calc R U . . .
C44 C -0.1338(5) -0.0430(4) 0.1635(4) 0.049(3) Uani 1 1 d . . . . .
H44 H -0.132727 -0.034551 0.125348 0.059 Uiso 1 1 calc R U . . .
F45 F -0.1369(6) 0.3052(5) 0.4604(5) 0.139(4) Uani 1 1 d . . . . .
C1 C -0.0379(3) 0.1598(3) 0.4991(3) 0.0185(14) Uani 1 1 d . . . . .
H1A H -0.076616 0.155317 0.504351 0.022 Uiso 1 1 calc R U . . .
H1B H -0.021677 0.161441 0.536221 0.022 Uiso 1 1 calc R U . . .
C11 C -0.0002(3) 0.2168(3) 0.4710(3) 0.0222(15) Uani 1 1 d . . . . .
C17 C 0.0478(4) 0.2291(4) 0.4412(3) 0.0284(17) Uani 1 1 d . . . . .
H17 H 0.057475 0.199798 0.435684 0.034 Uiso 1 1 calc R U . . .
C23 C 0.0831(4) 0.2837(4) 0.4186(4) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.116599 0.291271 0.398314 0.045 Uiso 1 1 calc R U . . .
C24 C 0.0695(4) 0.3263(4) 0.4257(4) 0.038(2) Uani 1 1 d . . . . .
H24 H 0.093090 0.363397 0.409928 0.046 Uiso 1 1 calc R U . . .
C27 C -0.0144(4) 0.2610(4) 0.4779(4) 0.036(2) Uani 1 1 d . . . . .
H27 H -0.048204 0.253307 0.497573 0.043 Uiso 1 1 calc R U . . .
C26 C 0.0207(5) 0.3147(4) 0.4562(4) 0.045(2) Uani 1 1 d . . . . .
H26 H 0.011742 0.344475 0.462049 0.054 Uiso 1 1 calc R U . . .
O8 O 0.000000 0.000000 0.500000 0.061(7) Uani 0.75 6 d S T P . .
N1 N -0.1896(16) -0.0440(16) 0.0197(15) 0.052(9) Uani 0.25 1 d . U P . .
C28 C -0.1106(18) -0.0284(19) -0.055(2) 0.050(10) Uani 0.25 1 d . U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu3 2.8141(15) 3 ?
Cu1 Cu3 2.8141(15) 2 ?
Cu1 Cu3 2.8140(15) . ?
Cu1 S4 2.2480(16) 2 ?
Cu1 S4 2.2480(16) 3 ?
Cu1 S4 2.2480(16) . ?
Cu2 S4 2.2491(18) . ?
Cu2 P5 2.1849(19) . ?
Cu2 S6 2.2325(18) . ?
Cu3 Cu3 2.6063(16) 12_556 ?
Cu3 Cu3 2.6063(16) 11_556 ?
Cu3 S4 2.3069(19) 2 ?
Cu3 S6 2.3534(19) 10_556 ?
Cu3 S6 2.3032(19) 3 ?
Cu3 O8 2.1480(12) . ?
S4 C2 1.836(7) . ?
P5 C3 1.816(7) . ?
P5 C4 1.818(7) . ?
P5 C18 1.818(7) . ?
S6 C1 1.812(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C6 1.517(10) . ?
C3 C10 1.400(11) . ?
C3 C13 1.377(11) . ?
C4 C25 1.395(11) . ?
C4 C38 1.380(11) . ?
C5 C8 1.375(12) . ?
C5 F11 1.523(12) . ?
C5 C15 1.402(12) . ?
C6 C14 1.354(12) . ?
C6 C16 1.402(11) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(11) . ?
C7 C18 1.389(11) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.393(12) . ?
C9 C20 1.385(13) . ?
C10 H10 0.9500 . ?
C12 H12 0.9500 . ?
C12 C13 1.402(11) . ?
C12 C20 1.400(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C33 1.412(13) . ?
C15 H15 0.9500 . ?
C15 C21 1.390(11) . ?
C16 H16 0.9500 . ?
C16 C43 1.384(12) . ?
C18 C21 1.383(11) . ?
C19 H19 0.9500 . ?
C19 C22 1.390(13) . ?
C19 C25 1.391(11) . ?
C20 F28 1.519(12) . ?
C21 H21 0.9500 . ?
C22 C35 1.388(14) . ?
C22 F45 1.536(13) . ?
C25 H25 0.9500 . ?
C33 H33 0.9500 . ?
C33 C44 1.397(16) . ?
C35 H35 0.9500 . ?
C35 C38 1.387(13) . ?
C38 H38 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.371(15) . ?
C44 H44 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C11 1.507(10) . ?
C11 C17 1.363(11) . ?
C11 C27 1.420(12) . ?
C17 H17 0.9500 . ?
C17 C23 1.393(11) . ?
C23 H23 0.9500 . ?
C23 C24 1.371(14) . ?
C24 H24 0.9500 . ?
C24 C26 1.393(14) . ?
C27 H27 0.9500 . ?
C27 C26 1.368(13) . ?
C26 H26 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
Cu3 Cu1 Cu3 74.71(5) 3 2 ?
Cu3 Cu1 Cu3 74.72(5) . 2 ?
Cu3 Cu1 Cu3 74.72(5) . 3 ?
S4 Cu1 Cu3 52.79(5) . 3 ?
S4 Cu1 Cu3 52.79(5) 3 2 ?
S4 Cu1 Cu3 92.69(5) 3 . ?
S4 Cu1 Cu3 127.40(7) 3 3 ?
S4 Cu1 Cu3 127.41(7) 2 2 ?
S4 Cu1 Cu3 127.40(7) . . ?
S4 Cu1 Cu3 52.79(5) 2 . ?
S4 Cu1 Cu3 92.69(5) . 2 ?
S4 Cu1 Cu3 92.69(5) 2 3 ?
S4 Cu1 S4 119.947(5) 3 2 ?
S4 Cu1 S4 119.946(5) . 2 ?
S4 Cu1 S4 119.947(5) . 3 ?
P5 Cu2 S4 133.72(7) . . ?
P5 Cu2 S6 130.56(7) . . ?
S6 Cu2 S4 95.69(7) . . ?
Cu3 Cu3 Cu1 101.63(3) 12_556 . ?
Cu3 Cu3 Cu1 101.63(3) 11_556 . ?
Cu3 Cu3 Cu3 81.86(5) 11_556 12_556 ?
S4 Cu3 Cu1 50.91(5) 2 . ?
S4 Cu3 Cu3 107.02(6) 2 11_556 ?
S4 Cu3 Cu3 151.93(7) 2 12_556 ?
S4 Cu3 S6 116.21(7) 2 10_556 ?
S6 Cu3 Cu1 99.39(5) 3 . ?
S6 Cu3 Cu1 151.97(6) 10_556 . ?
S6 Cu3 Cu3 55.05(6) 10_556 11_556 ?
S6 Cu3 Cu3 56.88(5) 3 12_556 ?
S6 Cu3 Cu3 136.65(7) 3 11_556 ?
S6 Cu3 Cu3 90.91(6) 10_556 12_556 ?
S6 Cu3 S4 115.68(7) 3 2 ?
S6 Cu3 S6 108.42(6) 3 10_556 ?
O8 Cu3 Cu1 68.90(4) . . ?
O8 Cu3 Cu3 52.651(15) . 11_556 ?
O8 Cu3 Cu3 52.650(15) . 12_556 ?
O8 Cu3 S4 111.28(6) . 2 ?
O8 Cu3 S6 100.90(6) . 10_556 ?
O8 Cu3 S6 102.52(6) . 3 ?
Cu1 S4 Cu2 122.37(8) . . ?
Cu1 S4 Cu3 76.30(7) . 3 ?
Cu2 S4 Cu3 105.45(7) . 3 ?
C2 S4 Cu1 112.3(2) . . ?
C2 S4 Cu2 121.4(2) . . ?
C2 S4 Cu3 106.4(2) . 3 ?
C3 P5 Cu2 111.4(3) . . ?
C3 P5 C4 105.2(3) . . ?
C3 P5 C18 105.4(3) . . ?
C4 P5 Cu2 114.5(2) . . ?
C4 P5 C18 103.5(3) . . ?
C18 P5 Cu2 115.8(2) . . ?
Cu2 S6 Cu3 114.72(8) . 10_556 ?
Cu2 S6 Cu3 118.74(8) . 2 ?
Cu3 S6 Cu3 68.06(7) 2 10_556 ?
C1 S6 Cu2 120.8(2) . . ?
C1 S6 Cu3 115.5(3) . 2 ?
C1 S6 Cu3 105.9(2) . 10_556 ?
S4 C2 H2A 108.8 . . ?
S4 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C6 C2 S4 113.8(5) . . ?
C6 C2 H2A 108.8 . . ?
C6 C2 H2B 108.8 . . ?
C10 C3 P5 122.8(6) . . ?
C13 C3 P5 118.9(6) . . ?
C13 C3 C10 118.3(7) . . ?
C25 C4 P5 118.4(6) . . ?
C38 C4 P5 122.9(6) . . ?
C38 C4 C25 118.3(7) . . ?
C8 C5 F11 122.7(8) . . ?
C8 C5 C15 117.5(7) . . ?
C15 C5 F11 119.8(8) . . ?
C14 C6 C2 121.7(7) . . ?
C14 C6 C16 119.0(8) . . ?
C16 C6 C2 119.2(7) . . ?
C8 C7 H7 119.2 . . ?
C8 C7 C18 121.5(7) . . ?
C18 C7 H7 119.2 . . ?
C5 C8 C7 121.1(8) . . ?
C5 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 H9 119.2 . . ?
C20 C9 H9 119.2 . . ?
C20 C9 C10 121.6(8) . . ?
C3 C10 H10 119.9 . . ?
C9 C10 C3 120.2(8) . . ?
C9 C10 H10 119.9 . . ?
C13 C12 H12 120.0 . . ?
C20 C12 H12 120.0 . . ?
C20 C12 C13 120.0(8) . . ?
C3 C13 C12 121.7(7) . . ?
C3 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C6 C14 H14 119.4 . . ?
C6 C14 C33 121.1(9) . . ?
C33 C14 H14 119.4 . . ?
C5 C15 H15 119.3 . . ?
C21 C15 C5 121.3(8) . . ?
C21 C15 H15 119.3 . . ?
C6 C16 H16 119.9 . . ?
C43 C16 C6 120.1(9) . . ?
C43 C16 H16 119.9 . . ?
C7 C18 P5 118.9(5) . . ?
C21 C18 P5 123.1(6) . . ?
C21 C18 C7 118.0(7) . . ?
C22 C19 H19 119.5 . . ?
C22 C19 C25 121.1(8) . . ?
C25 C19 H19 119.5 . . ?
C9 C20 C12 118.1(8) . . ?
C9 C20 F28 121.5(9) . . ?
C12 C20 F28 120.3(9) . . ?
C15 C21 H21 119.8 . . ?
C18 C21 C15 120.3(8) . . ?
C18 C21 H21 119.8 . . ?
C19 C22 F45 121.0(9) . . ?
C35 C22 C19 117.4(9) . . ?
C35 C22 F45 121.6(9) . . ?
C4 C25 H25 119.7 . . ?
C19 C25 C4 120.6(8) . . ?
C19 C25 H25 119.7 . . ?
C14 C33 H33 120.2 . . ?
C44 C33 C14 119.5(10) . . ?
C44 C33 H33 120.2 . . ?
C22 C35 H35 119.1 . . ?
C38 C35 C22 121.8(9) . . ?
C38 C35 H35 119.1 . . ?
C4 C38 C35 120.6(8) . . ?
C4 C38 H38 119.7 . . ?
C35 C38 H38 119.7 . . ?
C16 C43 H43 119.3 . . ?
C44 C43 C16 121.4(9) . . ?
C44 C43 H43 119.3 . . ?
C33 C44 H44 120.6 . . ?
C43 C44 C33 118.7(9) . . ?
C43 C44 H44 120.6 . . ?
S6 C1 H1A 108.0 . . ?
S6 C1 H1B 108.0 . . ?
H1A C1 H1B 107.3 . . ?
C11 C1 S6 117.0(5) . . ?
C11 C1 H1A 108.0 . . ?
C11 C1 H1B 108.0 . . ?
C17 C11 C1 123.8(7) . . ?
C17 C11 C27 118.3(8) . . ?
C27 C11 C1 117.9(7) . . ?
C11 C17 H17 119.2 . . ?
C11 C17 C23 121.6(8) . . ?
C23 C17 H17 119.2 . . ?
C17 C23 H23 120.0 . . ?
C24 C23 C17 119.9(9) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C26 119.4(8) . . ?
C26 C24 H24 120.3 . . ?
C11 C27 H27 120.0 . . ?
C26 C27 C11 120.0(9) . . ?
C26 C27 H27 120.0 . . ?
C24 C26 H26 119.6 . . ?
C27 C26 C24 120.8(9) . . ?
C27 C26 H26 119.6 . . ?
Cu3 O8 Cu3 74.70(3) 10_556 2 ?
Cu3 O8 Cu3 105.30(3) 10_556 11_556 ?
Cu3 O8 Cu3 105.30(3) 12_556 11_556 ?
Cu3 O8 Cu3 180.0 2 11_556 ?
Cu3 O8 Cu3 180.00(5) 12_556 3 ?
Cu3 O8 Cu3 74.70(3) 12_556 2 ?
Cu3 O8 Cu3 105.30(3) . 2 ?
Cu3 O8 Cu3 180.00(4) 10_556 . ?
Cu3 O8 Cu3 105.30(3) 3 2 ?
Cu3 O8 Cu3 105.30(3) 10_556 12_556 ?
Cu3 O8 Cu3 74.70(3) . 11_556 ?
Cu3 O8 Cu3 74.70(3) . 12_556 ?
Cu3 O8 Cu3 74.70(3) 3 11_556 ?
Cu3 O8 Cu3 74.70(3) 10_556 3 ?
Cu3 O8 Cu3 105.30(3) . 3 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S4 C2 C6 -83.1(5) . . . . ?
Cu2 S4 C2 C6 75.0(6) . . . . ?
Cu2 P5 C3 C10 160.9(6) . . . . ?
Cu2 P5 C3 C13 -17.9(7) . . . . ?
Cu2 P5 C4 C25 -64.8(6) . . . . ?
Cu2 P5 C4 C38 108.1(7) . . . . ?
Cu2 P5 C18 C7 -32.3(7) . . . . ?
Cu2 P5 C18 C21 148.8(6) . . . . ?
Cu2 S6 C1 C11 -83.3(6) . . . . ?
Cu3 S4 C2 C6 -164.7(5) 3 . . . ?
Cu3 S6 C1 C11 71.4(6) 2 . . . ?
Cu3 S6 C1 C11 144.2(5) 10_556 . . . ?
S4 C2 C6 C14 81.0(8) . . . . ?
S4 C2 C6 C16 -98.3(7) . . . . ?
P5 C3 C10 C9 -178.7(7) . . . . ?
P5 C3 C13 C12 178.9(6) . . . . ?
P5 C4 C25 C19 176.9(6) . . . . ?
P5 C4 C38 C35 -176.4(8) . . . . ?
P5 C18 C21 C15 176.5(7) . . . . ?
S6 C1 C11 C17 -35.1(9) . . . . ?
S6 C1 C11 C27 147.7(6) . . . . ?
C2 C6 C14 C33 177.7(8) . . . . ?
C2 C6 C16 C43 -179.4(7) . . . . ?
C3 P5 C4 C25 172.5(6) . . . . ?
C3 P5 C4 C38 -14.6(8) . . . . ?
C3 P5 C18 C7 91.3(6) . . . . ?
C3 P5 C18 C21 -87.6(8) . . . . ?
C4 P5 C3 C10 -74.4(7) . . . . ?
C4 P5 C3 C13 106.7(6) . . . . ?
C4 P5 C18 C7 -158.4(6) . . . . ?
C4 P5 C18 C21 22.6(8) . . . . ?
C5 C15 C21 C18 -0.4(14) . . . . ?
C6 C14 C33 C44 3.8(14) . . . . ?
C6 C16 C43 C44 -0.3(13) . . . . ?
C7 C18 C21 C15 -2.5(13) . . . . ?
C8 C5 C15 C21 3.7(13) . . . . ?
C8 C7 C18 P5 -176.9(6) . . . . ?
C8 C7 C18 C21 2.1(11) . . . . ?
C10 C3 C13 C12 0.1(12) . . . . ?
C10 C9 C20 C12 -1.6(13) . . . . ?
C10 C9 C20 F28 177.0(9) . . . . ?
F11 C5 C8 C7 175.9(8) . . . . ?
F11 C5 C15 C21 -176.2(9) . . . . ?
C13 C3 C10 C9 0.1(12) . . . . ?
C13 C12 C20 C9 1.8(12) . . . . ?
C13 C12 C20 F28 -176.8(8) . . . . ?
C14 C6 C16 C43 1.2(12) . . . . ?
C14 C33 C44 C43 -2.7(15) . . . . ?
C15 C5 C8 C7 -4.0(12) . . . . ?
C16 C6 C14 C33 -3.0(13) . . . . ?
C16 C43 C44 C33 1.1(14) . . . . ?
C18 P5 C3 C10 34.6(7) . . . . ?
C18 P5 C3 C13 -144.3(6) . . . . ?
C18 P5 C4 C25 62.2(7) . . . . ?
C18 P5 C4 C38 -125.0(7) . . . . ?
C18 C7 C8 C5 1.2(12) . . . . ?
C19 C22 C35 C38 -3.0(16) . . . . ?
C20 C9 C10 C3 0.7(13) . . . . ?
C20 C12 C13 C3 -1.0(12) . . . . ?
C22 C19 C25 C4 -3.7(13) . . . . ?
C22 C35 C38 C4 3.3(17) . . . . ?
C25 C4 C38 C35 -3.6(14) . . . . ?
C25 C19 C22 C35 3.2(14) . . . . ?
C25 C19 C22 F45 -177.3(9) . . . . ?
C38 C4 C25 C19 3.8(12) . . . . ?
F45 C22 C35 C38 177.5(11) . . . . ?
C1 C11 C17 C23 -176.2(7) . . . . ?
C1 C11 C27 C26 175.7(8) . . . . ?
C11 C17 C23 C24 -0.6(13) . . . . ?
C11 C27 C26 C24 2.1(15) . . . . ?
C17 C11 C27 C26 -1.8(13) . . . . ?
C17 C23 C24 C26 0.9(14) . . . . ?
C23 C24 C26 C27 -1.7(15) . . . . ?
C27 C11 C17 C23 1.0(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 20.781
_oxdiff_exptl_absorpt_empirical_full_min 0.629
####################################################################### 
# 
# 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_cyd-2
_database_code_depnum_ccdc_archive 'CCDC 2309326'
loop_
_audit_author_name
_audit_author_address
'Yundong Cao'
;University of Jinan
China
;
_audit_update_record             
;
2023-11-21 deposited with the CCDC.	2024-04-19 downloaded from the CCDC.
;
_audit_creation_date             2023-11-21
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'1.5(C192 H156 Cu14 F18 O P6 S12), 0.5(C192 H156 Cu14 F18 P6 S12), 0.333(N3 O3), 3(N)'
_chemical_formula_sum            'C384 H312 Cu28 F36 N4 O2.50 P12 S24'
_chemical_formula_weight         8626.56
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3'
_space_group_name_Hall           '-R 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   36.7927(8)
_cell_length_b                   36.7927(8)
_cell_length_c                   49.1797(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     57655(3)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    10320
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.1650
_cell_measurement_theta_min      3.7080
_shelx_estimated_absorpt_T_max   0.843
_shelx_estimated_absorpt_T_min   0.843
_exptl_absorpt_coefficient_mu    1.762
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light violet'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             26184
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0264
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            42681
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.547
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'Bruker SMART CCD 1K area detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   50.00   78.50   0.7500   74.4700
omega____ theta____ kappa____ phi______ frames
    -       16.1717  178.0000  -60.0000 38

#__ type_ start__ end____ width___ exp.time_
  2 omega  -13.00   68.00   0.7500   74.4700
omega____ theta____ kappa____ phi______ frames
    -       16.1717   19.0000  120.0000 108
;
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0112068000
_diffrn_orient_matrix_UB_12      0.0222334000
_diffrn_orient_matrix_UB_13      0.0007085000
_diffrn_orient_matrix_UB_21      -0.0133903000
_diffrn_orient_matrix_UB_22      -0.0007099000
_diffrn_orient_matrix_UB_23      0.0106245000
_diffrn_orient_matrix_UB_31      0.0138172000
_diffrn_orient_matrix_UB_32      -0.0007898000
_diffrn_orient_matrix_UB_33      0.0097227000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15856
_reflns_number_total             26077
_reflns_odcompleteness_completeness 99.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.021
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1480
_refine_ls_number_reflns         26077
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0606
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1050P)²+101.3532P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1664
_refine_ls_wR_factor_ref         0.1984
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(O2) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(F2) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C56) \\sim Ueq, Uanis(C95)
\\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C108) \\sim Ueq, Uanis(C55) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C100)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C114) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: O2(0.33333)
4.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C58(H58A,H58B), C65(H65A,H65B), C72(H72A,H72B), C1(H1A,H1B),
 C33(H33A,H33B), C104(H10A,H10B), C97(H97A,H97B)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C122(H122), C71(H71), C28(H28), C85(H85), C67(H67), C116(H116),
 C93(H93), C29(H29), C86(H86), C7(H7), C89(H89), C35(H35), C118(H118), C14(H14),
  C110(H110), C106(H106), C32(H32), C92(H92), C121(H121), C96(H96), C60(H60),
 C20(H20), C112(H112), C84(H84), C15(H15), C68(H68), C77(H77), C13(H13),
 C11(H11), C18(H18), C51(H51), C64(H64), C31(H31), C80(H80), C70(H70), C88(H88),
  C24(H24), C115(H115), C47(H47), C99(H99), C73(H73), C6(H6), C37(H37),
 C56(H56), C119(H119), C113(H113), C63(H63), C107(H107), C127(H127), C22(H22),
 C45(H45), C95(H95), C4(H4), C5(H5), C69(H69), C21(H21), C39(H39), C103(H103),
 C108(H108), C36(H36), C109(H109), C61(H61), C44(H44), C41(H41), C62(H62),
 C38(H38), C50(H50), C123(H123), C81(H81), C48(H48), C8(H8), C55(H55), C76(H76),
  C83(H83), C52(H52), C10(H10), C17(H17), C101(H101), C75(H75), C42(H42),
 C102(H102), C126(H126), C23(H23), C74(H74), C124(H124), C53(H53), C100(H100)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.42115(2) 0.40275(2) 0.56731(2) 0.04602(17) Uani 1 1 d . . . . .
Cu7 Cu 0.50022(2) 0.38906(2) 0.45201(2) 0.04795(18) Uani 1 1 d . . . . .
Cu2 Cu 0.36991(2) 0.46795(2) 0.46141(2) 0.04844(18) Uani 1 1 d . . . . .
Cu10 Cu 0.08011(2) 0.10577(2) 0.44066(2) 0.05109(18) Uani 1 1 d . . . . .
Cu4 Cu 0.43823(3) 0.42516(3) 0.49253(2) 0.0600(2) Uani 1 1 d . . . . .
Cu5 Cu 0.48258(2) 0.48532(2) 0.44888(2) 0.0610(2) Uani 1 1 d . . . . .
Cu6 Cu 0.48292(2) 0.54640(3) 0.48314(2) 0.0649(2) Uani 1 1 d . . . . .
Cu8 Cu 0.000000 0.000000 0.44015(3) 0.0611(3) Uani 1 3 d S T P . .
Cu3 Cu 0.44444(3) 0.49171(2) 0.52256(2) 0.0691(2) Uani 1 1 d . . . . .
Cu9 Cu 0.05549(3) 0.00664(2) 0.48247(2) 0.0727(3) Uani 1 1 d . . . . .
S4 S 0.45327(4) 0.39794(4) 0.52985(3) 0.0416(3) Uani 1 1 d . . . . .
S2 S 0.43693(4) 0.51051(4) 0.44795(3) 0.0442(3) Uani 1 1 d . . . . .
S5 S 0.45495(4) 0.41407(4) 0.45007(3) 0.0435(3) Uani 1 1 d . . . . .
S3 S 0.45063(4) 0.47332(4) 0.56674(3) 0.0467(3) Uani 1 1 d . . . . .
S1 S 0.38617(4) 0.44155(4) 0.49811(3) 0.0448(3) Uani 1 1 d . . . . .
S6 S 0.54711(4) 0.44101(4) 0.47880(3) 0.0458(3) Uani 1 1 d . . . . .
S7 S 0.05989(5) 0.10652(4) 0.48351(3) 0.0525(3) Uani 1 1 d . . . . .
S8 S 0.07078(5) 0.04041(4) 0.44154(3) 0.0512(3) Uani 1 1 d . . . . .
P3 P 0.37959(5) 0.35571(5) 0.59721(3) 0.0512(4) Uani 1 1 d . . . . .
P4 P 0.10461(5) 0.14922(5) 0.40616(3) 0.0551(4) Uani 1 1 d . . . . .
P2 P 0.31277(5) 0.45704(5) 0.43980(3) 0.0561(4) Uani 1 1 d . . . . .
P1 P 0.49821(5) 0.33236(5) 0.43506(4) 0.0573(4) Uani 1 1 d . . . . .
O1 O 0.500000 0.500000 0.500000 0.0402(11) Uani 1 2 d S . P . .
F3 F 0.15571(14) 0.37664(17) 0.50453(12) 0.1203(18) Uani 1 1 d . . . . .
N2 N 0.666667 0.333333 0.3809(3) 0.105(4) Uani 1 3 d S T P . .
C2 C 0.48211(19) 0.34268(16) 0.54122(12) 0.0511(14) Uani 1 1 d . . . . .
C66 C 0.43240(19) 0.53532(19) 0.39437(11) 0.0551(14) Uani 1 1 d . . . . .
C90 C 0.26421(17) 0.43410(18) 0.45973(14) 0.0583(15) Uani 1 1 d . . . . .
C25 C 0.43018(19) 0.49653(18) 0.61725(12) 0.0571(15) Uani 1 1 d . . . . .
F5 F 0.09848(17) 0.0653(2) 0.30182(10) 0.128(2) Uani 1 1 d . . . . .
C26 C 0.4299(2) 0.5008(2) 0.58686(11) 0.0589(15) Uani 1 1 d . . . . .
H26A H 0.445973 0.530469 0.582408 0.071 Uiso 1 1 calc R U . . .
H26B H 0.401186 0.490868 0.581173 0.071 Uiso 1 1 calc R U . . .
C58 C 0.40662(19) 0.3894(2) 0.42982(12) 0.0610(16) Uani 1 1 d . . . . .
H58A H 0.386259 0.363668 0.438763 0.073 Uiso 1 1 calc R U . . .
H58B H 0.395096 0.408013 0.429336 0.073 Uiso 1 1 calc R U . . .
F2 F 0.31439(19) 0.60599(18) 0.39295(17) 0.167(3) Uani 1 1 d . U . . .
C105 C 0.14360(19) 0.04838(18) 0.41799(12) 0.0553(14) Uani 1 1 d . . . . .
F9 F 0.47749(19) 0.3882(2) 0.69834(11) 0.159(3) Uani 1 1 d . . . . .
C65 C 0.4489(2) 0.55144(18) 0.42277(12) 0.0588(15) Uani 1 1 d . . . . .
H65A H 0.437256 0.568507 0.428935 0.071 Uiso 1 1 calc R U . . .
H65B H 0.479165 0.569436 0.421782 0.071 Uiso 1 1 calc R U . . .
C117 C 0.10452(19) 0.1248(2) 0.37394(12) 0.0578(15) Uani 1 1 d . . . . .
C27 C 0.33166(19) 0.35679(19) 0.60537(11) 0.0546(14) Uani 1 1 d . . . . .
F8 F 0.22531(17) 0.3623(2) 0.62219(11) 0.132(2) Uani 1 1 d . . . . .
C59 C 0.4125(2) 0.3794(2) 0.40148(13) 0.0645(17) Uani 1 1 d . . . . .
C72 C 0.34777(18) 0.40806(18) 0.52359(12) 0.0550(14) Uani 1 1 d . . . . .
H72A H 0.363013 0.409657 0.540062 0.066 Uiso 1 1 calc R U . . .
H72B H 0.330226 0.420106 0.527745 0.066 Uiso 1 1 calc R U . . .
C1 C 0.45256(19) 0.34838(17) 0.52306(12) 0.0535(14) Uani 1 1 d . . . . .
H1A H 0.424308 0.325098 0.525711 0.064 Uiso 1 1 calc R U . . .
H1B H 0.460264 0.347977 0.504247 0.064 Uiso 1 1 calc R U . . .
C46 C 0.5181(2) 0.3396(2) 0.40025(14) 0.0663(17) Uani 1 1 d . . . . .
C19 C 0.40779(19) 0.36447(17) 0.62913(11) 0.0542(14) Uani 1 1 d . . . . .
C34 C 0.62771(18) 0.4598(2) 0.46335(13) 0.0573(15) Uani 1 1 d . . . . .
C3 C 0.5215(2) 0.3533(2) 0.53190(15) 0.0688(17) Uani 1 1 d . . . . .
H3 H 0.529766 0.363813 0.514410 0.083 Uiso 1 1 calc R U . . .
C33 C 0.59649(18) 0.4426(2) 0.48661(13) 0.0637(16) Uani 1 1 d . . . . .
H33A H 0.608936 0.459990 0.502569 0.076 Uiso 1 1 calc R U . . .
H33B H 0.590687 0.414502 0.490907 0.076 Uiso 1 1 calc R U . . .
C104 C 0.09656(19) 0.02213(19) 0.41768(13) 0.0592(15) Uani 1 1 d . . . . .
H10A H 0.088537 -0.006604 0.422145 0.071 Uiso 1 1 calc R U . . .
H10B H 0.086580 0.022243 0.399445 0.071 Uiso 1 1 calc R U . . .
C111 C 0.1591(2) 0.1888(2) 0.41168(12) 0.0612(16) Uani 1 1 d . . . . .
C122 C 0.0721(2) 0.0842(2) 0.36865(14) 0.076(2) Uani 1 1 d . . . . .
H122 H 0.051363 0.070333 0.381666 0.092 Uiso 1 1 calc R U . . .
C78 C 0.31955(19) 0.3629(2) 0.51722(14) 0.0651(17) Uani 1 1 d . . . . .
C71 C 0.4088(2) 0.5498(2) 0.38084(15) 0.079(2) Uani 1 1 d . . . . .
H71 H 0.402654 0.568788 0.389278 0.095 Uiso 1 1 calc R U . . .
C28 C 0.3322(2) 0.3944(2) 0.60304(13) 0.0664(17) Uani 1 1 d . . . . .
H28 H 0.356745 0.418613 0.598050 0.080 Uiso 1 1 calc R U . . .
C79 C 0.3004(2) 0.4204(2) 0.41153(14) 0.0676(17) Uani 1 1 d . . . . .
C85 C 0.2602(2) 0.4090(2) 0.48130(15) 0.0746(19) Uani 1 1 d . . . . .
H85 H 0.282397 0.404743 0.485540 0.090 Uiso 1 1 calc R U . . .
C128 C 0.0766(2) 0.1773(2) 0.39828(15) 0.0655(17) Uani 1 1 d . . . . .
C91 C 0.31420(18) 0.5030(2) 0.42407(14) 0.0613(16) Uani 1 1 d . . . . .
C67 C 0.4418(2) 0.5083(3) 0.38082(15) 0.081(2) Uani 1 1 d . . . . .
H67 H 0.457818 0.498739 0.389606 0.097 Uiso 1 1 calc R U . . .
C57 C 0.44494(19) 0.28689(18) 0.43303(14) 0.0616(16) Uani 1 1 d . . . . .
C12 C 0.3604(2) 0.30076(19) 0.58908(14) 0.0654(17) Uani 1 1 d . . . . .
C116 C 0.1851(2) 0.1750(2) 0.42302(15) 0.078(2) Uani 1 1 d . . . . .
H116 H 0.173446 0.146787 0.427513 0.094 Uiso 1 1 calc R U . . .
N1 N 0.4043(2) 0.2152(3) 0.65824(17) 0.116(2) Uani 1 1 d . U . . .
C93 C 0.2962(3) 0.5365(4) 0.3883(2) 0.110(3) Uani 1 1 d . . . . .
H93 H 0.283547 0.535391 0.371659 0.133 Uiso 1 1 calc R U . . .
C40 C 0.5258(2) 0.3111(2) 0.45424(16) 0.0702(19) Uani 1 1 d . . . . .
F4 F 0.28487(16) 0.2701(2) 0.42599(14) 0.158(3) Uani 1 1 d . . . . .
C29 C 0.2958(3) 0.3961(3) 0.60816(15) 0.088(2) Uani 1 1 d . . . . .
H29 H 0.295388 0.420998 0.606035 0.105 Uiso 1 1 calc R U . . .
F12 F 0.5881(2) 0.2661(2) 0.50120(15) 0.169(3) Uani 1 1 d . . . . .
C86 C 0.2244(2) 0.3899(2) 0.49703(17) 0.086(2) Uani 1 1 d . . . . .
H86 H 0.222248 0.373257 0.511895 0.103 Uiso 1 1 calc R U . . .
C97 C 0.0520(2) 0.14915(19) 0.49521(16) 0.0741(19) Uani 1 1 d . . . . .
H97A H 0.028820 0.147881 0.485003 0.089 Uiso 1 1 calc R U . . .
H97B H 0.043468 0.143998 0.514131 0.089 Uiso 1 1 calc R U . . .
F10 F 0.5577(2) 0.3590(3) 0.32083(14) 0.199(4) Uani 1 1 d . . . . .
C7 C 0.4696(3) 0.3261(2) 0.56718(14) 0.0764(19) Uani 1 1 d . . . . .
H7 H 0.442761 0.318122 0.573321 0.092 Uiso 1 1 calc R U . . .
C89 C 0.2308(2) 0.4403(2) 0.45358(18) 0.087(2) Uani 1 1 d . . . . .
H89 H 0.233054 0.457682 0.439173 0.104 Uiso 1 1 calc R U . . .
C35 C 0.6632(2) 0.4982(2) 0.46581(17) 0.077(2) Uani 1 1 d . . . . .
H35 H 0.668153 0.513420 0.481830 0.092 Uiso 1 1 calc R U . . .
C87 C 0.1923(2) 0.3964(2) 0.48975(19) 0.083(2) Uani 1 1 d . . . . .
C118 C 0.1342(2) 0.1442(3) 0.35427(15) 0.081(2) Uani 1 1 d . . . . .
H118 H 0.156246 0.171290 0.357401 0.097 Uiso 1 1 calc R U . . .
C14 C 0.4510(2) 0.3827(2) 0.62796(15) 0.0758(19) Uani 1 1 d . . . . .
H14 H 0.464419 0.389168 0.611178 0.091 Uiso 1 1 calc R U . . .
F11 F 0.32434(19) 0.1881(2) 0.42962(17) 0.190(3) Uani 1 1 d . . . . .
C110 C 0.1668(2) 0.0508(3) 0.44057(15) 0.082(2) Uani 1 1 d . . . . .
H110 H 0.153125 0.035466 0.456033 0.098 Uiso 1 1 calc R U . . .
C106 C 0.1655(2) 0.0701(2) 0.39476(15) 0.079(2) Uani 1 1 d . . . . .
H106 H 0.150699 0.067773 0.378922 0.095 Uiso 1 1 calc R U . . .
F6 F 0.0063(2) 0.2330(2) 0.3844(2) 0.222(4) Uani 1 1 d . . . . .
C32 C 0.2952(2) 0.3211(2) 0.61338(15) 0.079(2) Uani 1 1 d . . . . .
H32 H 0.294830 0.295772 0.615366 0.095 Uiso 1 1 calc R U . . .
C94 C 0.3148(3) 0.5716(3) 0.4027(3) 0.106(3) Uani 1 1 d . . . . .
C92 C 0.2961(2) 0.5005(3) 0.39887(16) 0.082(2) Uani 1 1 d . . . . .
H92 H 0.283961 0.475602 0.389056 0.099 Uiso 1 1 calc R U . . .
C121 C 0.0701(2) 0.0640(3) 0.34447(17) 0.088(2) Uani 1 1 d . . . . .
H121 H 0.048409 0.036784 0.341405 0.106 Uiso 1 1 calc R U . . .
C98 C 0.0885(2) 0.1928(2) 0.49298(13) 0.0689(18) Uani 1 1 d . . . . .
C30 C 0.2607(3) 0.3601(3) 0.61641(16) 0.085(2) Uani 1 1 d . . . . .
C96 C 0.3326(2) 0.5405(2) 0.43839(18) 0.084(2) Uani 1 1 d . . . . .
H96 H 0.345195 0.542483 0.455139 0.100 Uiso 1 1 calc R U . . .
C60 C 0.4435(3) 0.4085(3) 0.38476(15) 0.094(3) Uani 1 1 d . . . . .
H60 H 0.461697 0.435084 0.391678 0.113 Uiso 1 1 calc R U . . .
C20 C 0.4551(3) 0.4854(3) 0.63094(14) 0.085(2) Uani 1 1 d . . . . .
H20 H 0.472450 0.478810 0.620825 0.102 Uiso 1 1 calc R U . . .
C112 C 0.1763(3) 0.2304(2) 0.40603(18) 0.100(3) Uani 1 1 d . . . . .
H112 H 0.159631 0.240412 0.398902 0.120 Uiso 1 1 calc R U . . .
C84 C 0.2600(2) 0.3894(3) 0.4047(2) 0.102(3) Uani 1 1 d . . . . .
H84 H 0.237085 0.385517 0.414962 0.123 Uiso 1 1 calc R U . . .
C15 C 0.4744(3) 0.3913(3) 0.65159(18) 0.096(3) Uani 1 1 d . . . . .
H15 H 0.503491 0.403966 0.650874 0.115 Uiso 1 1 calc R U . . .
C68 C 0.4282(3) 0.4949(3) 0.35442(16) 0.095(3) Uani 1 1 d . . . . .
H68 H 0.435491 0.477058 0.345658 0.114 Uiso 1 1 calc R U . . .
C77 C 0.2848(2) 0.3404(3) 0.53430(19) 0.100(3) Uani 1 1 d . . . . .
H77 H 0.279852 0.354350 0.548311 0.120 Uiso 1 1 calc R U . . .
C13 C 0.3461(2) 0.2874(2) 0.56276(17) 0.084(2) Uani 1 1 d . . . . .
H13 H 0.346235 0.306054 0.549947 0.101 Uiso 1 1 calc R U . . .
C11 C 0.3583(3) 0.2713(2) 0.60713(19) 0.102(3) Uani 1 1 d . . . . .
H11 H 0.367744 0.279608 0.624820 0.122 Uiso 1 1 calc R U . . .
C18 C 0.3884(2) 0.3545(3) 0.65442(14) 0.091(3) Uani 1 1 d . . . . .
H18 H 0.359415 0.342701 0.655639 0.109 Uiso 1 1 calc R U . . .
C51 C 0.5295(3) 0.3139(3) 0.3870(2) 0.109(3) Uani 1 1 d . . . . .
H51 H 0.528313 0.291358 0.396292 0.131 Uiso 1 1 calc R U . . .
F1 F 0.2815(3) 0.3473(3) 0.34479(17) 0.202(4) Uani 1 1 d . . . . .
C64 C 0.3868(3) 0.3394(3) 0.39105(17) 0.110(3) Uani 1 1 d . . . . .
H64 H 0.365634 0.318954 0.401778 0.133 Uiso 1 1 calc R U . . .
C31 C 0.2590(2) 0.3231(3) 0.61846(18) 0.094(2) Uani 1 1 d . . . . .
H31 H 0.234041 0.299154 0.623186 0.112 Uiso 1 1 calc R U . . .
C80 C 0.3342(3) 0.4248(3) 0.39624(17) 0.089(2) Uani 1 1 d . . . . .
H80 H 0.361459 0.444155 0.401379 0.107 Uiso 1 1 calc R U . . .
C70 C 0.3942(3) 0.5356(3) 0.35426(18) 0.103(3) Uani 1 1 d . . . . .
H70 H 0.377917 0.544581 0.345255 0.123 Uiso 1 1 calc R U . . .
C120 C 0.1000(3) 0.0842(3) 0.32538(16) 0.090(2) Uani 1 1 d . . . . .
F7 F 0.3177(3) 0.17846(17) 0.56688(18) 0.198(3) Uani 1 1 d . . . . .
C88 C 0.1942(2) 0.4207(3) 0.4689(2) 0.092(2) Uani 1 1 d . . . . .
H88 H 0.171618 0.424386 0.464708 0.110 Uiso 1 1 calc R U . . .
C16 C 0.4540(3) 0.3810(3) 0.67577(17) 0.102(3) Uani 1 1 d . . . . .
C24 C 0.4024(3) 0.5044(3) 0.63239(18) 0.114(3) Uani 1 1 d . . . . .
H24 H 0.384580 0.511801 0.623788 0.137 Uiso 1 1 calc R U . . .
C49 C 0.5457(3) 0.3518(4) 0.3478(2) 0.122(4) Uani 1 1 d . U . . .
C115 C 0.2271(3) 0.2016(3) 0.42773(17) 0.097(3) Uani 1 1 d . . . . .
H115 H 0.244151 0.192040 0.434945 0.116 Uiso 1 1 calc R U . . .
C47 C 0.5223(3) 0.3729(3) 0.38595(18) 0.108(3) Uani 1 1 d . . . . .
H47 H 0.516088 0.391749 0.394515 0.130 Uiso 1 1 calc R U . . .
C99 C 0.1271(3) 0.2022(2) 0.48380(16) 0.094(3) Uani 1 1 d . . . . .
H99 H 0.131378 0.180249 0.478628 0.113 Uiso 1 1 calc R U . . .
C73 C 0.3263(3) 0.3422(2) 0.49711(18) 0.104(3) Uani 1 1 d . . . . .
H73 H 0.348590 0.356956 0.485229 0.125 Uiso 1 1 calc R U . . .
C6 C 0.4976(4) 0.3214(3) 0.58398(18) 0.105(3) Uani 1 1 d . . . . .
H6 H 0.489401 0.310337 0.601373 0.126 Uiso 1 1 calc R U . . .
C37 C 0.6854(3) 0.4926(4) 0.4213(2) 0.103(3) Uani 1 1 d . . . . .
H37 H 0.704723 0.503720 0.407121 0.123 Uiso 1 1 calc R U . . .
C56 C 0.4127(3) 0.2913(3) 0.4426(2) 0.101(3) Uani 1 1 d . U . . .
H56 H 0.418519 0.317108 0.449656 0.122 Uiso 1 1 calc R U . . .
C119 C 0.1324(3) 0.1248(3) 0.32966(16) 0.101(3) Uani 1 1 d . . . . .
H119 H 0.152573 0.138841 0.316318 0.121 Uiso 1 1 calc R U . . .
C113 C 0.2191(3) 0.2583(3) 0.4109(2) 0.124(4) Uani 1 1 d . . . . .
H113 H 0.230890 0.286683 0.406938 0.149 Uiso 1 1 calc R U . . .
C43 C 0.5672(4) 0.2811(3) 0.4865(3) 0.113(3) Uani 1 1 d . . . . .
C114 C 0.2426(3) 0.2433(3) 0.42121(19) 0.102(3) Uani 1 1 d . U . . .
C63 C 0.3928(5) 0.3295(4) 0.3642(2) 0.146(5) Uani 1 1 d . . . . .
H63 H 0.376426 0.302323 0.357556 0.175 Uiso 1 1 calc R U . . .
C107 C 0.2086(3) 0.0948(3) 0.3948(2) 0.106(3) Uani 1 1 d . . . . .
H107 H 0.222509 0.110196 0.379403 0.127 Uiso 1 1 calc R U . . .
C127 C 0.0603(3) 0.1766(3) 0.3734(2) 0.112(3) Uani 1 1 d . . . . .
H127 H 0.065781 0.163628 0.358986 0.134 Uiso 1 1 calc R U . . .
C22 C 0.4310(4) 0.4917(3) 0.67413(19) 0.129(4) Uani 1 1 d . . . . .
H22 H 0.432276 0.491657 0.693015 0.155 Uiso 1 1 calc R U . . .
C45 C 0.5075(3) 0.2855(3) 0.47614(18) 0.100(3) Uani 1 1 d . . . . .
H45 H 0.479819 0.277380 0.480437 0.120 Uiso 1 1 calc R U . . .
C95 C 0.3320(3) 0.5750(3) 0.4275(2) 0.103(3) Uani 1 1 d . U . . .
H95 H 0.343266 0.600113 0.437136 0.124 Uiso 1 1 calc R U . . .
C4 C 0.5487(3) 0.3480(3) 0.5489(2) 0.101(3) Uani 1 1 d . . . . .
H4 H 0.575204 0.354704 0.542696 0.121 Uiso 1 1 calc R U . . .
C5 C 0.5367(4) 0.3329(3) 0.5749(2) 0.109(3) Uani 1 1 d . U . . .
H5 H 0.555545 0.330631 0.586375 0.130 Uiso 1 1 calc R U . . .
C69 C 0.4043(3) 0.5080(4) 0.34155(17) 0.111(3) Uani 1 1 d . . . . .
H69 H 0.394460 0.498426 0.324080 0.133 Uiso 1 1 calc R U . . .
C21 C 0.4565(4) 0.4831(3) 0.65912(17) 0.114(3) Uani 1 1 d . . . . .
H21 H 0.474684 0.475887 0.667467 0.137 Uiso 1 1 calc R U . . .
O2 O 0.6630(4) 0.3753(4) 0.3884(3) 0.061(3) Uani 0.3333 1 d . U P . .
C39 C 0.6213(3) 0.4383(3) 0.43892(17) 0.093(2) Uani 1 1 d . . . . .
H39 H 0.596757 0.412779 0.436407 0.111 Uiso 1 1 calc R U . . .
C103 C 0.0824(3) 0.2258(2) 0.50064(18) 0.107(3) Uani 1 1 d . . . . .
H103 H 0.056408 0.220551 0.507050 0.128 Uiso 1 1 calc R U . . .
C108 C 0.2307(3) 0.0964(3) 0.4176(2) 0.110(3) Uani 1 1 d . U . . .
H108 H 0.259825 0.111920 0.417250 0.132 Uiso 1 1 calc R U . . .
C36 C 0.6926(3) 0.5151(3) 0.4441(2) 0.104(3) Uani 1 1 d . . . . .
H36 H 0.716468 0.541466 0.445729 0.125 Uiso 1 1 calc R U . . .
C109 C 0.2109(3) 0.0760(3) 0.4407(2) 0.107(3) Uani 1 1 d . . . . .
H109 H 0.226221 0.078574 0.456306 0.129 Uiso 1 1 calc R U . . .
C61 C 0.4487(4) 0.3998(4) 0.35812(18) 0.134(4) Uani 1 1 d . . . . .
H61 H 0.469348 0.420263 0.347078 0.161 Uiso 1 1 calc R U . . .
C44 C 0.5288(4) 0.2710(4) 0.4923(2) 0.118(3) Uani 1 1 d . . . . .
H44 H 0.515549 0.253967 0.507222 0.141 Uiso 1 1 calc R U . . .
C41 C 0.5673(3) 0.3218(3) 0.4476(3) 0.126(4) Uani 1 1 d . . . . .
H41 H 0.581012 0.338915 0.432772 0.151 Uiso 1 1 calc R U . . .
C62 C 0.4219(6) 0.3592(5) 0.3484(2) 0.161(6) Uani 1 1 d . . . . .
H62 H 0.424398 0.352824 0.330406 0.193 Uiso 1 1 calc R U . . .
C38 C 0.6510(3) 0.4543(4) 0.41821(18) 0.105(3) Uani 1 1 d . . . . .
H38 H 0.647284 0.438852 0.402446 0.126 Uiso 1 1 calc R U . . .
C50 C 0.5424(4) 0.3206(4) 0.3606(3) 0.134(4) Uani 1 1 d . . . . .
H50 H 0.548885 0.302076 0.352020 0.160 Uiso 1 1 calc R U . . .
C123 C 0.0680(3) 0.1963(3) 0.4184(2) 0.118(3) Uani 1 1 d . . . . .
H123 H 0.077077 0.195788 0.435942 0.141 Uiso 1 1 calc R U . . .
C81 C 0.3270(4) 0.4004(3) 0.3735(2) 0.115(3) Uani 1 1 d . . . . .
H81 H 0.349412 0.403963 0.362770 0.138 Uiso 1 1 calc R U . . .
C48 C 0.5351(4) 0.3800(4) 0.3594(2) 0.152(5) Uani 1 1 d . . . . .
H48 H 0.536824 0.402474 0.349661 0.183 Uiso 1 1 calc R U . . .
C82 C 0.2879(5) 0.3716(4) 0.3668(2) 0.133(4) Uani 1 1 d . . . . .
C8 C 0.3315(3) 0.2454(3) 0.5559(2) 0.121(4) Uani 1 1 d . . . . .
H8 H 0.321946 0.235630 0.538414 0.145 Uiso 1 1 calc R U . . .
C55 C 0.3704(3) 0.2578(3) 0.4422(3) 0.124(3) Uani 1 1 d . U . . .
H55 H 0.348387 0.260192 0.449590 0.149 Uiso 1 1 calc R U . . .
C54 C 0.3645(3) 0.2214(3) 0.4301(2) 0.118(4) Uani 1 1 d . . . . .
C76 C 0.2575(3) 0.2974(4) 0.5306(3) 0.150(5) Uani 1 1 d . . . . .
H76 H 0.234033 0.282680 0.541661 0.180 Uiso 1 1 calc R U . . .
C83 C 0.2544(3) 0.3646(3) 0.3822(2) 0.125(4) Uani 1 1 d . . . . .
H83 H 0.227709 0.342975 0.377717 0.150 Uiso 1 1 calc R U . . .
C52 C 0.4359(3) 0.2495(3) 0.4232(2) 0.120(4) Uani 1 1 d . . . . .
H52 H 0.457729 0.246043 0.416639 0.144 Uiso 1 1 calc R U . . .
C125 C 0.0296(4) 0.2143(3) 0.3890(4) 0.133(5) Uani 1 1 d . . . . .
C10 C 0.3430(4) 0.2306(3) 0.6001(3) 0.129(4) Uani 1 1 d . . . . .
H10 H 0.340750 0.211215 0.613030 0.154 Uiso 1 1 calc R U . . .
C17 C 0.4123(3) 0.3622(3) 0.67808(17) 0.109(3) Uani 1 1 d . U . . .
H17 H 0.399469 0.354316 0.695025 0.131 Uiso 1 1 calc R U . . .
C101 C 0.1515(5) 0.2726(5) 0.4888(3) 0.152(5) Uani 1 1 d . U . . .
H101 H 0.172674 0.300324 0.486566 0.182 Uiso 1 1 calc R U . . .
C75 C 0.2661(4) 0.2780(4) 0.5108(3) 0.138(4) Uani 1 1 d . U . . .
H75 H 0.248264 0.249299 0.508546 0.165 Uiso 1 1 calc R U . . .
C42 C 0.5874(3) 0.3054(4) 0.4644(3) 0.149(5) Uani 1 1 d . . . . .
H42 H 0.614522 0.311332 0.460326 0.179 Uiso 1 1 calc R U . . .
C9 C 0.3316(4) 0.2190(3) 0.5755(3) 0.131(4) Uani 1 1 d . . . . .
C102 C 0.1159(6) 0.2667(3) 0.4985(3) 0.166(6) Uani 1 1 d . . . . .
H102 H 0.112925 0.289363 0.503908 0.200 Uiso 1 1 calc R U . . .
C126 C 0.0356(4) 0.1947(4) 0.3690(3) 0.142(4) Uani 1 1 d . . . . .
H126 H 0.023492 0.192917 0.352122 0.171 Uiso 1 1 calc R U . . .
C23 C 0.4023(5) 0.5007(4) 0.6611(2) 0.161(5) Uani 1 1 d . . . . .
H23 H 0.383127 0.504245 0.671347 0.194 Uiso 1 1 calc R U . . .
C74 C 0.3000(4) 0.2980(3) 0.4936(3) 0.162(5) Uani 1 1 d . . . . .
H74 H 0.305399 0.283462 0.480263 0.195 Uiso 1 1 calc R U . . .
C124 C 0.0453(5) 0.2169(4) 0.4131(3) 0.143(4) Uani 1 1 d . . . . .
H124 H 0.041621 0.232333 0.426706 0.171 Uiso 1 1 calc R U . . .
C53 C 0.3954(4) 0.2156(3) 0.4222(3) 0.153(5) Uani 1 1 d . . . . .
H53 H 0.390224 0.189453 0.416156 0.184 Uiso 1 1 calc R U . . .
C100 C 0.1605(4) 0.2431(4) 0.4818(2) 0.128(4) Uani 1 1 d . U . . .
H100 H 0.187121 0.249369 0.476049 0.154 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 S4 2.2429(14) . ?
Cu1 S3 2.2588(14) . ?
Cu1 P3 2.2024(15) . ?
Cu7 S5 2.2724(14) . ?
Cu7 S6 2.2512(14) . ?
Cu7 P1 2.2130(15) . ?
Cu2 S2 2.2605(14) . ?
Cu2 S1 2.2674(14) . ?
Cu2 P2 2.2059(15) . ?
Cu10 S7 2.2395(16) . ?
Cu10 S8 2.2531(15) . ?
Cu10 P4 2.1923(16) . ?
Cu4 Cu5 2.9256(11) . ?
Cu4 Cu6 2.8122(11) 10_666 ?
Cu4 Cu3 2.7694(11) . ?
Cu4 S4 2.2872(14) . ?
Cu4 S5 2.2707(15) . ?
Cu4 S1 2.2940(15) . ?
Cu5 Cu6 2.8041(11) . ?
Cu5 Cu3 2.7616(11) 10_666 ?
Cu5 S2 2.2889(15) . ?
Cu5 S5 2.2902(15) . ?
Cu5 S3 2.2813(15) 10_666 ?
Cu6 Cu3 2.6388(11) . ?
Cu6 S4 2.3035(14) 10_666 ?
Cu6 S2 2.3168(15) . ?
Cu6 S6 2.3346(15) 10_666 ?
Cu6 O1 2.2517(9) . ?
Cu8 Cu9 2.8390(13) . ?
Cu8 Cu9 2.8389(13) 3 ?
Cu8 Cu9 2.8389(13) 2 ?
Cu8 S8 2.2638(15) 3 ?
Cu8 S8 2.2640(15) 2 ?
Cu8 S8 2.2638(15) . ?
Cu3 S3 2.3202(15) . ?
Cu3 S1 2.3434(15) . ?
Cu3 S6 2.3365(15) 10_666 ?
Cu3 O1 2.2089(10) . ?
Cu9 Cu9 2.5892(13) 11_556 ?
Cu9 Cu9 2.5891(13) 12_556 ?
Cu9 S7 2.3029(16) 3 ?
Cu9 S7 2.3933(17) 11_556 ?
Cu9 S8 2.2832(16) . ?
S4 C1 1.841(5) . ?
S2 C65 1.825(6) . ?
S5 C58 1.834(6) . ?
S3 C26 1.833(5) . ?
S1 C72 1.829(6) . ?
S6 C33 1.828(6) . ?
S7 C97 1.825(6) . ?
S8 C104 1.835(6) . ?
P3 C27 1.828(6) . ?
P3 C19 1.819(6) . ?
P3 C12 1.822(6) . ?
P4 C117 1.821(6) . ?
P4 C111 1.815(7) . ?
P4 C128 1.827(7) . ?
P2 C90 1.832(6) . ?
P2 C79 1.829(7) . ?
P2 C91 1.836(6) . ?
P1 C46 1.828(7) . ?
P1 C57 1.836(6) . ?
P1 C40 1.823(7) . ?
F3 C87 1.375(8) . ?
N2 O2 1.656(12) 2_655 ?
N2 O2 1.657(12) . ?
N2 O2 1.656(12) 3_665 ?
C2 C1 1.500(8) . ?
C2 C3 1.377(8) . ?
C2 C7 1.390(9) . ?
C66 C65 1.521(8) . ?
C66 C71 1.396(9) . ?
C66 C67 1.377(9) . ?
C90 C85 1.364(9) . ?
C90 C89 1.390(9) . ?
C25 C26 1.504(8) . ?
C25 C20 1.357(10) . ?
C25 C24 1.405(9) . ?
F5 C120 1.337(9) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C58 H58A 0.9700 . ?
C58 H58B 0.9700 . ?
C58 C59 1.485(8) . ?
F2 C94 1.359(9) . ?
C105 C104 1.502(8) . ?
C105 C110 1.376(9) . ?
C105 C106 1.396(9) . ?
F9 C16 1.349(9) . ?
C65 H65A 0.9700 . ?
C65 H65B 0.9700 . ?
C117 C122 1.392(9) . ?
C117 C118 1.363(9) . ?
C27 C28 1.380(8) . ?
C27 C32 1.386(9) . ?
F8 C30 1.375(8) . ?
C59 C60 1.380(11) . ?
C59 C64 1.390(10) . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C72 C78 1.488(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C46 C51 1.373(10) . ?
C46 C47 1.355(11) . ?
C19 C14 1.383(9) . ?
C19 C18 1.389(9) . ?
C34 C33 1.517(8) . ?
C34 C35 1.368(9) . ?
C34 C39 1.393(10) . ?
C3 H3 0.9300 . ?
C3 C4 1.392(10) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C104 H10A 0.9700 . ?
C104 H10B 0.9700 . ?
C111 C116 1.402(9) . ?
C111 C112 1.360(9) . ?
C122 H122 0.9300 . ?
C122 C121 1.384(10) . ?
C78 C77 1.402(10) . ?
C78 C73 1.345(10) . ?
C71 H71 0.9300 . ?
C71 C70 1.410(11) . ?
C28 H28 0.9300 . ?
C28 C29 1.392(10) . ?
C79 C84 1.391(9) . ?
C79 C80 1.389(10) . ?
C85 H85 0.9300 . ?
C85 C86 1.379(10) . ?
C128 C127 1.358(10) . ?
C128 C123 1.336(11) . ?
C91 C92 1.389(9) . ?
C91 C96 1.387(10) . ?
C67 H67 0.9300 . ?
C67 C68 1.390(10) . ?
C57 C56 1.359(10) . ?
C57 C52 1.335(10) . ?
C12 C13 1.391(10) . ?
C12 C11 1.372(10) . ?
C116 H116 0.9300 . ?
C116 C115 1.374(10) . ?
C93 H93 0.9300 . ?
C93 C94 1.329(13) . ?
C93 C92 1.419(11) . ?
C40 C45 1.367(11) . ?
C40 C41 1.410(11) . ?
F4 C114 1.383(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.370(11) . ?
F12 C43 1.360(11) . ?
C86 H86 0.9300 . ?
C86 C87 1.366(11) . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C97 C98 1.495(9) . ?
F10 C49 1.380(12) . ?
C7 H7 0.9300 . ?
C7 C6 1.396(11) . ?
C89 H89 0.9300 . ?
C89 C88 1.388(10) . ?
C35 H35 0.9300 . ?
C35 C36 1.423(11) . ?
C87 C88 1.341(11) . ?
C118 H118 0.9300 . ?
C118 C119 1.390(10) . ?
C14 H14 0.9300 . ?
C14 C15 1.386(10) . ?
F11 C54 1.369(10) . ?
C110 H110 0.9300 . ?
C110 C109 1.412(11) . ?
C106 H106 0.9300 . ?
C106 C107 1.377(11) . ?
F6 C125 1.360(11) . ?
C32 H32 0.9300 . ?
C32 C31 1.394(10) . ?
C94 C95 1.350(14) . ?
C92 H92 0.9300 . ?
C121 H121 0.9300 . ?
C121 C120 1.350(11) . ?
C98 C99 1.362(11) . ?
C98 C103 1.391(10) . ?
C30 C31 1.332(11) . ?
C96 H96 0.9300 . ?
C96 C95 1.390(11) . ?
C60 H60 0.9300 . ?
C60 C61 1.384(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.391(10) . ?
C112 H112 0.9300 . ?
C112 C113 1.404(12) . ?
C84 H84 0.9300 . ?
C84 C83 1.381(12) . ?
C15 H15 0.9300 . ?
C15 C16 1.356(11) . ?
C68 H68 0.9300 . ?
C68 C69 1.353(12) . ?
C77 H77 0.9300 . ?
C77 C76 1.400(14) . ?
C13 H13 0.9300 . ?
C13 C8 1.401(11) . ?
C11 H11 0.9300 . ?
C11 C10 1.355(12) . ?
C18 H18 0.9300 . ?
C18 C17 1.400(11) . ?
C51 H51 0.9300 . ?
C51 C50 1.360(14) . ?
F1 C82 1.347(11) . ?
C64 H64 0.9300 . ?
C64 C63 1.417(14) . ?
C31 H31 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.376(12) . ?
C70 H70 0.9300 . ?
C70 C69 1.391(13) . ?
C120 C119 1.386(12) . ?
F7 C9 1.379(10) . ?
C88 H88 0.9300 . ?
C16 C17 1.334(12) . ?
C24 H24 0.9300 . ?
C24 C23 1.416(14) . ?
C49 C50 1.262(15) . ?
C49 C48 1.401(15) . ?
C115 H115 0.9300 . ?
C115 C114 1.380(13) . ?
C47 H47 0.9300 . ?
C47 C48 1.367(13) . ?
C99 H99 0.9300 . ?
C99 C100 1.393(12) . ?
C73 H73 0.9300 . ?
C73 C74 1.425(12) . ?
C6 H6 0.9300 . ?
C6 C5 1.355(13) . ?
C37 H37 0.9300 . ?
C37 C36 1.341(13) . ?
C37 C38 1.352(13) . ?
C56 H56 0.9300 . ?
C56 C55 1.424(12) . ?
C119 H119 0.9300 . ?
C113 H113 0.9300 . ?
C113 C114 1.337(13) . ?
C43 C44 1.297(14) . ?
C43 C42 1.365(16) . ?
C63 H63 0.9300 . ?
C63 C62 1.332(17) . ?
C107 H107 0.9300 . ?
C107 C108 1.370(13) . ?
C127 H127 0.9300 . ?
C127 C126 1.389(13) . ?
C22 H22 0.9300 . ?
C22 C21 1.351(14) . ?
C22 C23 1.408(16) . ?
C45 H45 0.9300 . ?
C45 C44 1.398(12) . ?
C95 H95 0.9300 . ?
C4 H4 0.9300 . ?
C4 C5 1.375(13) . ?
C5 H5 0.9300 . ?
C69 H69 0.9300 . ?
C21 H21 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.392(11) . ?
C103 H103 0.9300 . ?
C103 C102 1.395(16) . ?
C108 H108 0.9300 . ?
C108 C109 1.353(13) . ?
C36 H36 0.9300 . ?
C109 H109 0.9300 . ?
C61 H61 0.9300 . ?
C61 C62 1.402(17) . ?
C44 H44 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.431(13) . ?
C62 H62 0.9300 . ?
C38 H38 0.9300 . ?
C50 H50 0.9300 . ?
C123 H123 0.9300 . ?
C123 C124 1.406(14) . ?
C81 H81 0.9300 . ?
C81 C82 1.333(14) . ?
C48 H48 0.9300 . ?
C82 C83 1.358(15) . ?
C8 H8 0.9300 . ?
C8 C9 1.369(15) . ?
C55 H55 0.9300 . ?
C55 C54 1.382(14) . ?
C54 C53 1.315(15) . ?
C76 H76 0.9300 . ?
C76 C75 1.336(16) . ?
C83 H83 0.9300 . ?
C52 H52 0.9300 . ?
C52 C53 1.385(13) . ?
C125 C126 1.301(16) . ?
C125 C124 1.300(16) . ?
C10 H10 0.9300 . ?
C10 C9 1.281(15) . ?
C17 H17 0.9300 . ?
C101 H101 0.9300 . ?
C101 C102 1.306(18) . ?
C101 C100 1.331(17) . ?
C75 H75 0.9300 . ?
C75 C74 1.376(16) . ?
C42 H42 0.9300 . ?
C102 H102 0.9300 . ?
C126 H126 0.9300 . ?
C23 H23 0.9300 . ?
C74 H74 0.9300 . ?
C124 H124 0.9300 . ?
C53 H53 0.9300 . ?
C100 H100 0.9300 . ?

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
S4 Cu1 S3 96.40(5) . . ?
P3 Cu1 S4 132.27(6) . . ?
P3 Cu1 S3 131.09(6) . . ?
S6 Cu7 S5 94.96(5) . . ?
P1 Cu7 S5 132.85(6) . . ?
P1 Cu7 S6 132.15(6) . . ?
S2 Cu2 S1 95.72(5) . . ?
P2 Cu2 S2 126.53(6) . . ?
P2 Cu2 S1 137.50(6) . . ?
S7 Cu10 S8 96.94(6) . . ?
P4 Cu10 S7 137.49(6) . . ?
P4 Cu10 S8 125.51(6) . . ?
Cu6 Cu4 Cu5 87.10(3) 10_666 . ?
Cu3 Cu4 Cu5 87.38(3) . . ?
Cu3 Cu4 Cu6 80.24(3) . 10_666 ?
S4 Cu4 Cu5 138.99(5) . . ?
S4 Cu4 Cu6 52.49(4) . 10_666 ?
S4 Cu4 Cu3 91.61(4) . . ?
S4 Cu4 S1 115.82(5) . . ?
S5 Cu4 Cu5 50.39(4) . . ?
S5 Cu4 Cu6 97.84(4) . 10_666 ?
S5 Cu4 Cu3 137.68(5) . . ?
S5 Cu4 S4 120.84(6) . . ?
S5 Cu4 S1 119.61(6) . . ?
S1 Cu4 Cu5 96.44(4) . . ?
S1 Cu4 Cu6 133.86(5) . 10_666 ?
S1 Cu4 Cu3 54.15(4) . . ?
Cu6 Cu5 Cu4 86.71(3) . . ?
Cu3 Cu5 Cu4 86.99(3) 10_666 . ?
Cu3 Cu5 Cu6 80.51(3) 10_666 . ?
S2 Cu5 Cu4 94.37(4) . . ?
S2 Cu5 Cu6 52.95(4) . . ?
S2 Cu5 Cu3 133.17(5) . 10_666 ?
S2 Cu5 S5 117.93(6) . . ?
S5 Cu5 Cu4 49.81(4) . . ?
S5 Cu5 Cu6 136.35(5) . . ?
S5 Cu5 Cu3 98.31(4) . 10_666 ?
S3 Cu5 Cu4 139.38(5) 10_666 . ?
S3 Cu5 Cu6 95.51(4) 10_666 . ?
S3 Cu5 Cu3 53.77(4) 10_666 10_666 ?
S3 Cu5 S2 119.14(6) 10_666 . ?
S3 Cu5 S5 119.07(6) 10_666 . ?
Cu5 Cu6 Cu4 98.29(4) . 10_666 ?
Cu3 Cu6 Cu4 91.80(3) . 10_666 ?
Cu3 Cu6 Cu5 92.56(3) . . ?
S4 Cu6 Cu4 51.96(4) 10_666 10_666 ?
S4 Cu6 Cu5 98.04(4) 10_666 . ?
S4 Cu6 Cu3 143.26(5) 10_666 . ?
S4 Cu6 S2 115.40(5) 10_666 . ?
S4 Cu6 S6 114.78(5) 10_666 10_666 ?
S2 Cu6 Cu4 148.59(5) . 10_666 ?
S2 Cu6 Cu5 52.04(4) . . ?
S2 Cu6 Cu3 98.84(4) . . ?
S2 Cu6 S6 115.39(6) . 10_666 ?
S6 Cu6 Cu4 95.03(4) 10_666 10_666 ?
S6 Cu6 Cu5 145.89(5) 10_666 . ?
S6 Cu6 Cu3 55.64(4) 10_666 . ?
O1 Cu6 Cu4 59.88(3) . 10_666 ?
O1 Cu6 Cu5 60.31(3) . . ?
O1 Cu6 Cu3 52.99(3) . . ?
O1 Cu6 S4 103.25(5) . 10_666 ?
O1 Cu6 S2 104.12(5) . . ?
O1 Cu6 S6 101.21(4) . 10_666 ?
Cu9 Cu8 Cu9 72.18(4) 3 . ?
Cu9 Cu8 Cu9 72.18(4) 2 . ?
Cu9 Cu8 Cu9 72.18(4) 2 3 ?
S8 Cu8 Cu9 123.84(6) 3 2 ?
S8 Cu8 Cu9 123.84(6) . 3 ?
S8 Cu8 Cu9 89.82(5) 3 . ?
S8 Cu8 Cu9 89.82(5) . 2 ?
S8 Cu8 Cu9 89.82(5) 2 3 ?
S8 Cu8 Cu9 51.67(4) 2 2 ?
S8 Cu8 Cu9 123.84(6) 2 . ?
S8 Cu8 Cu9 51.66(4) 3 3 ?
S8 Cu8 Cu9 51.67(4) . . ?
S8 Cu8 S8 119.913(6) 3 . ?
S8 Cu8 S8 119.906(5) 3 2 ?
S8 Cu8 S8 119.909(6) . 2 ?
Cu5 Cu3 Cu4 100.35(4) 10_666 . ?
Cu6 Cu3 Cu4 93.33(3) . . ?
Cu6 Cu3 Cu5 94.10(4) . 10_666 ?
S3 Cu3 Cu4 102.61(4) . . ?
S3 Cu3 Cu5 52.48(4) . 10_666 ?
S3 Cu3 Cu6 144.77(5) . . ?
S3 Cu3 S1 115.81(6) . . ?
S3 Cu3 S6 110.81(6) . 10_666 ?
S1 Cu3 Cu4 52.52(4) . . ?
S1 Cu3 Cu5 150.30(5) . 10_666 ?
S1 Cu3 Cu6 98.88(4) . . ?
S6 Cu3 Cu4 146.08(5) 10_666 . ?
S6 Cu3 Cu5 95.53(4) 10_666 10_666 ?
S6 Cu3 Cu6 55.57(4) 10_666 . ?
S6 Cu3 S1 113.85(6) 10_666 . ?
O1 Cu3 Cu4 61.04(3) . . ?
O1 Cu3 Cu5 61.46(3) . 10_666 ?
O1 Cu3 Cu6 54.48(3) . . ?
O1 Cu3 S3 106.96(5) . . ?
O1 Cu3 S1 105.67(5) . . ?
O1 Cu3 S6 102.45(4) . 10_666 ?
Cu9 Cu9 Cu8 103.57(3) 12_556 . ?
Cu9 Cu9 Cu8 103.57(3) 11_556 . ?
Cu9 Cu9 Cu9 80.46(4) 12_556 11_556 ?
S7 Cu9 Cu8 102.21(5) 3 . ?
S7 Cu9 Cu8 151.02(5) 11_556 . ?
S7 Cu9 Cu9 58.23(5) 3 11_556 ?
S7 Cu9 Cu9 92.35(5) 11_556 11_556 ?
S7 Cu9 Cu9 135.29(6) 3 12_556 ?
S7 Cu9 Cu9 54.89(5) 11_556 12_556 ?
S7 Cu9 S7 106.76(4) 3 11_556 ?
S8 Cu9 Cu8 51.06(4) . . ?
S8 Cu9 Cu9 107.01(5) . 12_556 ?
S8 Cu9 Cu9 154.34(6) . 11_556 ?
S8 Cu9 S7 112.19(6) . 11_556 ?
S8 Cu9 S7 117.62(6) . 3 ?
Cu1 S4 Cu4 111.85(6) . . ?
Cu1 S4 Cu6 120.04(6) . 10_666 ?
Cu4 S4 Cu6 75.55(5) . 10_666 ?
C1 S4 Cu1 118.7(2) . . ?
C1 S4 Cu4 113.68(19) . . ?
C1 S4 Cu6 109.5(2) . 10_666 ?
Cu2 S2 Cu5 118.74(6) . . ?
Cu2 S2 Cu6 114.14(6) . . ?
Cu5 S2 Cu6 75.01(5) . . ?
C65 S2 Cu2 120.0(2) . . ?
C65 S2 Cu5 115.1(2) . . ?
C65 S2 Cu6 103.30(19) . . ?
Cu7 S5 Cu5 117.96(6) . . ?
Cu4 S5 Cu7 110.70(6) . . ?
Cu4 S5 Cu5 79.80(5) . . ?
C58 S5 Cu7 123.2(2) . . ?
C58 S5 Cu4 107.8(2) . . ?
C58 S5 Cu5 108.6(2) . . ?
Cu1 S3 Cu5 120.59(6) . 10_666 ?
Cu1 S3 Cu3 106.62(6) . . ?
Cu5 S3 Cu3 73.76(5) 10_666 . ?
C26 S3 Cu1 122.4(2) . . ?
C26 S3 Cu5 114.9(2) . 10_666 ?
C26 S3 Cu3 102.5(2) . . ?
Cu2 S1 Cu4 116.82(6) . . ?
Cu2 S1 Cu3 113.87(6) . . ?
Cu4 S1 Cu3 73.33(5) . . ?
C72 S1 Cu2 123.6(2) . . ?
C72 S1 Cu4 111.7(2) . . ?
C72 S1 Cu3 105.9(2) . . ?
Cu7 S6 Cu6 113.58(6) . 10_666 ?
Cu7 S6 Cu3 121.49(7) . 10_666 ?
Cu6 S6 Cu3 68.80(5) 10_666 10_666 ?
C33 S6 Cu7 118.5(2) . . ?
C33 S6 Cu6 112.7(2) . 10_666 ?
C33 S6 Cu3 111.6(2) . 10_666 ?
Cu10 S7 Cu9 125.12(7) . 12_556 ?
Cu10 S7 Cu9 100.03(6) . 2 ?
Cu9 S7 Cu9 66.88(6) 2 12_556 ?
C97 S7 Cu10 120.3(2) . . ?
C97 S7 Cu9 114.6(2) . 12_556 ?
C97 S7 Cu9 104.3(2) . 2 ?
Cu10 S8 Cu8 102.23(6) . . ?
Cu10 S8 Cu9 117.54(7) . . ?
Cu8 S8 Cu9 77.27(6) . . ?
C104 S8 Cu10 123.2(2) . . ?
C104 S8 Cu8 112.1(2) . . ?
C104 S8 Cu9 113.3(2) . . ?
C27 P3 Cu1 115.33(19) . . ?
C19 P3 Cu1 109.05(19) . . ?
C19 P3 C27 106.1(3) . . ?
C19 P3 C12 104.9(3) . . ?
C12 P3 Cu1 117.2(2) . . ?
C12 P3 C27 103.3(3) . . ?
C117 P4 Cu10 114.5(2) . . ?
C117 P4 C128 103.4(3) . . ?
C111 P4 Cu10 110.8(2) . . ?
C111 P4 C117 104.7(3) . . ?
C111 P4 C128 106.7(3) . . ?
C128 P4 Cu10 115.7(2) . . ?
C90 P2 Cu2 116.6(2) . . ?
C90 P2 C91 102.8(3) . . ?
C79 P2 Cu2 111.3(2) . . ?
C79 P2 C90 104.0(3) . . ?
C79 P2 C91 103.9(3) . . ?
C91 P2 Cu2 116.7(2) . . ?
C46 P1 Cu7 113.2(2) . . ?
C46 P1 C57 104.4(3) . . ?
C57 P1 Cu7 113.4(2) . . ?
C40 P1 Cu7 116.5(2) . . ?
C40 P1 C46 106.2(3) . . ?
C40 P1 C57 102.0(3) . . ?
Cu6 O1 Cu6 180.00(3) . 10_666 ?
Cu3 O1 Cu6 72.53(3) 10_666 10_666 ?
Cu3 O1 Cu6 107.47(3) . 10_666 ?
Cu3 O1 Cu6 107.47(3) 10_666 . ?
Cu3 O1 Cu6 72.53(3) . . ?
Cu3 O1 Cu3 180.0 10_666 . ?
O2 N2 O2 115.2(5) 3_665 . ?
O2 N2 O2 115.2(5) 3_665 2_655 ?
O2 N2 O2 115.2(5) 2_655 . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 C7 120.0(6) . . ?
C7 C2 C1 120.3(6) . . ?
C71 C66 C65 119.5(6) . . ?
C67 C66 C65 122.0(6) . . ?
C67 C66 C71 118.4(6) . . ?
C85 C90 P2 118.6(5) . . ?
C85 C90 C89 118.3(6) . . ?
C89 C90 P2 123.1(5) . . ?
C20 C25 C26 124.5(6) . . ?
C20 C25 C24 118.0(7) . . ?
C24 C25 C26 117.4(7) . . ?
S3 C26 H26A 108.1 . . ?
S3 C26 H26B 108.1 . . ?
C25 C26 S3 116.8(4) . . ?
C25 C26 H26A 108.1 . . ?
C25 C26 H26B 108.1 . . ?
H26A C26 H26B 107.3 . . ?
S5 C58 H58A 108.7 . . ?
S5 C58 H58B 108.7 . . ?
H58A C58 H58B 107.6 . . ?
C59 C58 S5 114.0(4) . . ?
C59 C58 H58A 108.7 . . ?
C59 C58 H58B 108.7 . . ?
C110 C105 C104 121.8(6) . . ?
C110 C105 C106 117.5(6) . . ?
C106 C105 C104 120.6(6) . . ?
S2 C65 H65A 108.6 . . ?
S2 C65 H65B 108.6 . . ?
C66 C65 S2 114.6(4) . . ?
C66 C65 H65A 108.6 . . ?
C66 C65 H65B 108.6 . . ?
H65A C65 H65B 107.6 . . ?
C122 C117 P4 118.8(5) . . ?
C118 C117 P4 123.7(6) . . ?
C118 C117 C122 117.5(6) . . ?
C28 C27 P3 118.3(5) . . ?
C28 C27 C32 119.7(6) . . ?
C32 C27 P3 122.0(5) . . ?
C60 C59 C58 122.3(6) . . ?
C60 C59 C64 117.6(7) . . ?
C64 C59 C58 120.2(7) . . ?
S1 C72 H72A 107.6 . . ?
S1 C72 H72B 107.6 . . ?
H72A C72 H72B 107.1 . . ?
C78 C72 S1 118.7(4) . . ?
C78 C72 H72A 107.6 . . ?
C78 C72 H72B 107.6 . . ?
S4 C1 H1A 109.2 . . ?
S4 C1 H1B 109.2 . . ?
C2 C1 S4 112.2(4) . . ?
C2 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C51 C46 P1 125.6(7) . . ?
C47 C46 P1 118.2(6) . . ?
C47 C46 C51 116.2(8) . . ?
C14 C19 P3 117.7(5) . . ?
C14 C19 C18 118.6(6) . . ?
C18 C19 P3 123.6(5) . . ?
C35 C34 C33 119.8(6) . . ?
C35 C34 C39 117.8(6) . . ?
C39 C34 C33 122.4(6) . . ?
C2 C3 H3 120.4 . . ?
C2 C3 C4 119.3(7) . . ?
C4 C3 H3 120.4 . . ?
S6 C33 H33A 109.0 . . ?
S6 C33 H33B 109.0 . . ?
C34 C33 S6 112.8(4) . . ?
C34 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
S8 C104 H10A 108.9 . . ?
S8 C104 H10B 108.9 . . ?
C105 C104 S8 113.5(4) . . ?
C105 C104 H10A 108.9 . . ?
C105 C104 H10B 108.9 . . ?
H10A C104 H10B 107.7 . . ?
C116 C111 P4 116.7(5) . . ?
C112 C111 P4 125.3(6) . . ?
C112 C111 C116 118.0(7) . . ?
C117 C122 H122 119.2 . . ?
C121 C122 C117 121.6(7) . . ?
C121 C122 H122 119.2 . . ?
C77 C78 C72 117.0(7) . . ?
C73 C78 C72 124.4(6) . . ?
C73 C78 C77 118.6(7) . . ?
C66 C71 H71 120.3 . . ?
C66 C71 C70 119.5(8) . . ?
C70 C71 H71 120.3 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(7) . . ?
C29 C28 H28 120.1 . . ?
C84 C79 P2 123.9(6) . . ?
C80 C79 P2 116.6(6) . . ?
C80 C79 C84 119.5(7) . . ?
C90 C85 H85 118.8 . . ?
C90 C85 C86 122.4(7) . . ?
C86 C85 H85 118.8 . . ?
C127 C128 P4 123.3(6) . . ?
C123 C128 P4 119.1(6) . . ?
C123 C128 C127 117.3(8) . . ?
C92 C91 P2 121.6(6) . . ?
C96 C91 P2 118.5(5) . . ?
C96 C91 C92 119.9(6) . . ?
C66 C67 H67 118.9 . . ?
C66 C67 C68 122.1(7) . . ?
C68 C67 H67 118.9 . . ?
C56 C57 P1 118.0(5) . . ?
C52 C57 P1 124.1(6) . . ?
C52 C57 C56 117.8(7) . . ?
C13 C12 P3 117.7(5) . . ?
C11 C12 P3 124.9(6) . . ?
C11 C12 C13 117.5(7) . . ?
C111 C116 H116 118.8 . . ?
C115 C116 C111 122.5(8) . . ?
C115 C116 H116 118.8 . . ?
C94 C93 H93 121.0 . . ?
C94 C93 C92 118.0(9) . . ?
C92 C93 H93 121.0 . . ?
C45 C40 P1 121.0(6) . . ?
C45 C40 C41 117.8(8) . . ?
C41 C40 P1 121.1(7) . . ?
C28 C29 H29 120.9 . . ?
C30 C29 C28 118.2(7) . . ?
C30 C29 H29 120.9 . . ?
C85 C86 H86 121.6 . . ?
C87 C86 C85 116.8(7) . . ?
C87 C86 H86 121.6 . . ?
S7 C97 H97A 108.0 . . ?
S7 C97 H97B 108.0 . . ?
H97A C97 H97B 107.3 . . ?
C98 C97 S7 117.1(5) . . ?
C98 C97 H97A 108.0 . . ?
C98 C97 H97B 108.0 . . ?
C2 C7 H7 120.1 . . ?
C2 C7 C6 119.7(8) . . ?
C6 C7 H7 120.1 . . ?
C90 C89 H89 119.9 . . ?
C88 C89 C90 120.3(7) . . ?
C88 C89 H89 119.9 . . ?
C34 C35 H35 119.7 . . ?
C34 C35 C36 120.7(8) . . ?
C36 C35 H35 119.7 . . ?
C86 C87 F3 118.2(8) . . ?
C88 C87 F3 118.0(8) . . ?
C88 C87 C86 123.8(7) . . ?
C117 C118 H118 119.1 . . ?
C117 C118 C119 121.9(8) . . ?
C119 C118 H118 119.1 . . ?
C19 C14 H14 119.7 . . ?
C19 C14 C15 120.6(7) . . ?
C15 C14 H14 119.7 . . ?
C105 C110 H110 119.4 . . ?
C105 C110 C109 121.1(7) . . ?
C109 C110 H110 119.4 . . ?
C105 C106 H106 119.3 . . ?
C107 C106 C105 121.5(8) . . ?
C107 C106 H106 119.3 . . ?
C27 C32 H32 120.1 . . ?
C27 C32 C31 119.9(7) . . ?
C31 C32 H32 120.1 . . ?
C93 C94 F2 118.5(11) . . ?
C93 C94 C95 124.3(9) . . ?
C95 C94 F2 117.1(11) . . ?
C91 C92 C93 119.3(8) . . ?
C91 C92 H92 120.3 . . ?
C93 C92 H92 120.3 . . ?
C122 C121 H121 120.3 . . ?
C120 C121 C122 119.5(8) . . ?
C120 C121 H121 120.3 . . ?
C99 C98 C97 124.0(6) . . ?
C99 C98 C103 118.2(8) . . ?
C103 C98 C97 117.8(8) . . ?
C29 C30 F8 117.8(8) . . ?
C31 C30 F8 118.8(8) . . ?
C31 C30 C29 123.4(7) . . ?
C91 C96 H96 120.3 . . ?
C91 C96 C95 119.4(8) . . ?
C95 C96 H96 120.3 . . ?
C59 C60 H60 118.6 . . ?
C59 C60 C61 122.8(9) . . ?
C61 C60 H60 118.6 . . ?
C25 C20 H20 117.9 . . ?
C25 C20 C21 124.2(8) . . ?
C21 C20 H20 117.9 . . ?
C111 C112 H112 119.7 . . ?
C111 C112 C113 120.7(9) . . ?
C113 C112 H112 119.7 . . ?
C79 C84 H84 120.7 . . ?
C83 C84 C79 118.7(9) . . ?
C83 C84 H84 120.7 . . ?
C14 C15 H15 120.8 . . ?
C16 C15 C14 118.5(7) . . ?
C16 C15 H15 120.8 . . ?
C67 C68 H68 120.2 . . ?
C69 C68 C67 119.6(8) . . ?
C69 C68 H68 120.2 . . ?
C78 C77 H77 119.4 . . ?
C76 C77 C78 121.1(10) . . ?
C76 C77 H77 119.4 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C8 118.9(9) . . ?
C8 C13 H13 120.6 . . ?
C12 C11 H11 118.8 . . ?
C10 C11 C12 122.3(9) . . ?
C10 C11 H11 118.8 . . ?
C19 C18 H18 119.9 . . ?
C19 C18 C17 120.2(7) . . ?
C17 C18 H18 119.9 . . ?
C46 C51 H51 119.1 . . ?
C50 C51 C46 121.8(10) . . ?
C50 C51 H51 119.1 . . ?
C59 C64 H64 119.8 . . ?
C59 C64 C63 120.4(10) . . ?
C63 C64 H64 119.8 . . ?
C32 C31 H31 120.6 . . ?
C30 C31 C32 118.8(7) . . ?
C30 C31 H31 120.6 . . ?
C79 C80 H80 120.1 . . ?
C81 C80 C79 119.8(8) . . ?
C81 C80 H80 120.1 . . ?
C71 C70 H70 120.0 . . ?
C69 C70 C71 119.9(8) . . ?
C69 C70 H70 120.0 . . ?
F5 C120 C121 120.5(8) . . ?
F5 C120 C119 118.7(8) . . ?
C121 C120 C119 120.8(8) . . ?
C89 C88 H88 120.8 . . ?
C87 C88 C89 118.4(7) . . ?
C87 C88 H88 120.8 . . ?
F9 C16 C15 117.1(8) . . ?
C17 C16 F9 119.3(8) . . ?
C17 C16 C15 123.5(8) . . ?
C25 C24 H24 120.8 . . ?
C25 C24 C23 118.4(10) . . ?
C23 C24 H24 120.8 . . ?
F10 C49 C48 115.5(13) . . ?
C50 C49 F10 122.2(12) . . ?
C50 C49 C48 122.2(11) . . ?
C116 C115 H115 121.8 . . ?
C116 C115 C114 116.5(9) . . ?
C114 C115 H115 121.8 . . ?
C46 C47 H47 118.7 . . ?
C46 C47 C48 122.6(9) . . ?
C48 C47 H47 118.7 . . ?
C98 C99 H99 118.6 . . ?
C98 C99 C100 122.8(10) . . ?
C100 C99 H99 118.6 . . ?
C78 C73 H73 119.3 . . ?
C78 C73 C74 121.5(9) . . ?
C74 C73 H73 119.3 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 119.9(9) . . ?
C5 C6 H6 120.0 . . ?
C36 C37 H37 119.0 . . ?
C36 C37 C38 122.0(8) . . ?
C38 C37 H37 119.0 . . ?
C57 C56 H56 118.8 . . ?
C57 C56 C55 122.3(8) . . ?
C55 C56 H56 118.8 . . ?
C118 C119 H119 120.6 . . ?
C120 C119 C118 118.7(8) . . ?
C120 C119 H119 120.6 . . ?
C112 C113 H113 120.6 . . ?
C114 C113 C112 118.8(9) . . ?
C114 C113 H113 120.6 . . ?
F12 C43 C42 117.0(11) . . ?
C44 C43 F12 121.4(12) . . ?
C44 C43 C42 121.5(10) . . ?
C115 C114 F4 116.5(10) . . ?
C113 C114 F4 119.9(10) . . ?
C113 C114 C115 123.6(8) . . ?
C64 C63 H63 120.1 . . ?
C62 C63 C64 119.8(10) . . ?
C62 C63 H63 120.1 . . ?
C106 C107 H107 120.3 . . ?
C108 C107 C106 119.4(8) . . ?
C108 C107 H107 120.3 . . ?
C128 C127 H127 119.4 . . ?
C128 C127 C126 121.3(10) . . ?
C126 C127 H127 119.4 . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(9) . . ?
C23 C22 H22 120.2 . . ?
C40 C45 H45 118.9 . . ?
C40 C45 C44 122.2(9) . . ?
C44 C45 H45 118.9 . . ?
C94 C95 C96 119.0(9) . . ?
C94 C95 H95 120.5 . . ?
C96 C95 H95 120.5 . . ?
C3 C4 H4 119.8 . . ?
C5 C4 C3 120.4(8) . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 120.6(9) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C68 C69 C70 120.5(8) . . ?
C68 C69 H69 119.8 . . ?
C70 C69 H69 119.8 . . ?
C20 C21 H21 120.6 . . ?
C22 C21 C20 118.7(10) . . ?
C22 C21 H21 120.6 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.1(8) . . ?
C38 C39 H39 119.4 . . ?
C98 C103 H103 120.6 . . ?
C98 C103 C102 118.8(11) . . ?
C102 C103 H103 120.6 . . ?
C107 C108 H108 119.3 . . ?
C109 C108 C107 121.4(9) . . ?
C109 C108 H108 119.3 . . ?
C35 C36 H36 120.5 . . ?
C37 C36 C35 119.1(9) . . ?
C37 C36 H36 120.5 . . ?
C110 C109 H109 120.5 . . ?
C108 C109 C110 119.0(9) . . ?
C108 C109 H109 120.5 . . ?
C60 C61 H61 121.1 . . ?
C60 C61 C62 117.7(11) . . ?
C62 C61 H61 121.1 . . ?
C43 C44 C45 120.2(11) . . ?
C43 C44 H44 119.9 . . ?
C45 C44 H44 119.9 . . ?
C40 C41 H41 121.1 . . ?
C40 C41 C42 117.7(10) . . ?
C42 C41 H41 121.1 . . ?
C63 C62 C61 121.6(10) . . ?
C63 C62 H62 119.2 . . ?
C61 C62 H62 119.2 . . ?
C37 C38 C39 119.2(9) . . ?
C37 C38 H38 120.4 . . ?
C39 C38 H38 120.4 . . ?
C51 C50 H50 119.7 . . ?
C49 C50 C51 120.5(11) . . ?
C49 C50 H50 119.7 . . ?
C128 C123 H123 119.8 . . ?
C128 C123 C124 120.5(10) . . ?
C124 C123 H123 119.8 . . ?
C80 C81 H81 120.1 . . ?
C82 C81 C80 119.8(10) . . ?
C82 C81 H81 120.1 . . ?
C49 C48 H48 121.7 . . ?
C47 C48 C49 116.5(11) . . ?
C47 C48 H48 121.7 . . ?
F1 C82 C83 118.8(12) . . ?
C81 C82 F1 119.1(12) . . ?
C81 C82 C83 122.0(9) . . ?
C13 C8 H8 120.8 . . ?
C9 C8 C13 118.5(10) . . ?
C9 C8 H8 120.8 . . ?
C56 C55 H55 122.7 . . ?
C54 C55 C56 114.7(9) . . ?
C54 C55 H55 122.7 . . ?
F11 C54 C55 116.6(12) . . ?
C53 C54 F11 119.0(12) . . ?
C53 C54 C55 123.8(9) . . ?
C77 C76 H76 121.0 . . ?
C75 C76 C77 118.0(11) . . ?
C75 C76 H76 121.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.1(9) . . ?
C82 C83 H83 120.0 . . ?
C57 C52 H52 118.6 . . ?
C57 C52 C53 122.8(10) . . ?
C53 C52 H52 118.6 . . ?
C126 C125 F6 118.4(14) . . ?
C124 C125 F6 119.1(14) . . ?
C124 C125 C126 122.5(10) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 C11 119.8(10) . . ?
C9 C10 H10 120.1 . . ?
C18 C17 H17 120.7 . . ?
C16 C17 C18 118.5(8) . . ?
C16 C17 H17 120.7 . . ?
C102 C101 H101 116.6 . . ?
C102 C101 C100 126.8(14) . . ?
C100 C101 H101 116.6 . . ?
C76 C75 H75 118.1 . . ?
C76 C75 C74 123.8(11) . . ?
C74 C75 H75 118.1 . . ?
C43 C42 C41 120.5(10) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C8 C9 F7 114.8(13) . . ?
C10 C9 F7 122.3(12) . . ?
C10 C9 C8 123.0(9) . . ?
C103 C102 H102 120.7 . . ?
C101 C102 C103 118.5(12) . . ?
C101 C102 H102 120.7 . . ?
C127 C126 H126 120.6 . . ?
C125 C126 C127 118.9(11) . . ?
C125 C126 H126 120.6 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.7(9) . . ?
C22 C23 H23 119.6 . . ?
C73 C74 H74 121.5 . . ?
C75 C74 C73 117.0(11) . . ?
C75 C74 H74 121.5 . . ?
C123 C124 H124 120.3 . . ?
C125 C124 C123 119.3(11) . . ?
C125 C124 H124 120.3 . . ?
C54 C53 C52 118.1(10) . . ?
C54 C53 H53 120.9 . . ?
C52 C53 H53 120.9 . . ?
C99 C100 H100 122.6 . . ?
C101 C100 C99 114.8(13) . . ?
C101 C100 H100 122.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 S4 C1 C2 -74.8(5) . . . . ?
Cu1 S3 C26 C25 62.3(6) . . . . ?
Cu1 P3 C27 C28 -28.0(6) . . . . ?
Cu1 P3 C27 C32 151.1(5) . . . . ?
Cu1 P3 C19 C14 -28.0(6) . . . . ?
Cu1 P3 C19 C18 150.9(6) . . . . ?
Cu1 P3 C12 C13 -44.2(6) . . . . ?
Cu1 P3 C12 C11 137.0(6) . . . . ?
Cu7 S5 C58 C59 -48.0(6) . . . . ?
Cu7 S6 C33 C34 77.6(5) . . . . ?
Cu7 P1 C46 C51 164.3(6) . . . . ?
Cu7 P1 C46 C47 -15.7(7) . . . . ?
Cu7 P1 C57 C56 -2.2(7) . . . . ?
Cu7 P1 C57 C52 179.0(7) . . . . ?
Cu7 P1 C40 C45 82.3(6) . . . . ?
Cu7 P1 C40 C41 -95.5(7) . . . . ?
Cu2 S2 C65 C66 -68.0(5) . . . . ?
Cu2 S1 C72 C78 78.8(5) . . . . ?
Cu2 P2 C90 C85 -27.9(6) . . . . ?
Cu2 P2 C90 C89 153.5(6) . . . . ?
Cu2 P2 C79 C84 140.5(6) . . . . ?
Cu2 P2 C79 C80 -40.1(6) . . . . ?
Cu2 P2 C91 C92 140.8(5) . . . . ?
Cu2 P2 C91 C96 -41.6(6) . . . . ?
Cu10 S7 C97 C98 -57.7(6) . . . . ?
Cu10 S8 C104 C105 57.1(5) . . . . ?
Cu10 P4 C117 C122 34.6(6) . . . . ?
Cu10 P4 C117 C118 -146.5(5) . . . . ?
Cu10 P4 C111 C116 41.5(6) . . . . ?
Cu10 P4 C111 C112 -137.6(6) . . . . ?
Cu10 P4 C128 C127 -124.7(7) . . . . ?
Cu10 P4 C128 C123 48.6(7) . . . . ?
Cu4 S4 C1 C2 150.5(4) . . . . ?
Cu4 S5 C58 C59 -178.9(4) . . . . ?
Cu4 S1 C72 C78 -69.2(5) . . . . ?
Cu5 S2 C65 C66 84.1(5) . . . . ?
Cu5 S5 C58 C59 96.2(5) . . . . ?
Cu5 S3 C26 C25 -100.9(5) 10_666 . . . ?
Cu6 S4 C1 C2 68.2(5) 10_666 . . . ?
Cu6 S2 C65 C66 163.6(4) . . . . ?
Cu6 S6 C33 C34 -146.2(4) 10_666 . . . ?
Cu8 S8 C104 C105 179.8(4) . . . . ?
Cu3 S3 C26 C25 -178.6(4) . . . . ?
Cu3 S1 C72 C78 -147.2(4) . . . . ?
Cu3 S6 C33 C34 -71.1(5) 10_666 . . . ?
Cu9 S7 C97 C98 120.7(5) 12_556 . . . ?
Cu9 S7 C97 C98 -168.5(5) 2 . . . ?
Cu9 S8 C104 C105 -95.1(4) . . . . ?
S5 C58 C59 C60 -49.8(9) . . . . ?
S5 C58 C59 C64 129.0(7) . . . . ?
S1 C72 C78 C77 -166.3(5) . . . . ?
S1 C72 C78 C73 16.8(10) . . . . ?
S7 C97 C98 C99 -2.6(10) . . . . ?
S7 C97 C98 C103 177.1(6) . . . . ?
P3 C27 C28 C29 177.7(5) . . . . ?
P3 C27 C32 C31 -177.7(6) . . . . ?
P3 C19 C14 C15 178.1(6) . . . . ?
P3 C19 C18 C17 179.9(7) . . . . ?
P3 C12 C13 C8 179.5(6) . . . . ?
P3 C12 C11 C10 178.7(8) . . . . ?
P4 C117 C122 C121 179.5(6) . . . . ?
P4 C117 C118 C119 -178.4(6) . . . . ?
P4 C111 C116 C115 178.7(6) . . . . ?
P4 C111 C112 C113 -179.4(7) . . . . ?
P4 C128 C127 C126 173.2(9) . . . . ?
P4 C128 C123 C124 -177.9(9) . . . . ?
P2 C90 C85 C86 -178.7(6) . . . . ?
P2 C90 C89 C88 177.5(6) . . . . ?
P2 C79 C84 C83 177.6(8) . . . . ?
P2 C79 C80 C81 -175.2(7) . . . . ?
P2 C91 C92 C93 176.8(6) . . . . ?
P2 C91 C96 C95 -176.6(6) . . . . ?
P1 C46 C51 C50 177.2(8) . . . . ?
P1 C46 C47 C48 -177.1(9) . . . . ?
P1 C57 C56 C55 -179.3(8) . . . . ?
P1 C57 C52 C53 179.2(9) . . . . ?
P1 C40 C45 C44 -175.7(7) . . . . ?
P1 C40 C41 C42 177.1(8) . . . . ?
F3 C87 C88 C89 -179.1(7) . . . . ?
C2 C3 C4 C5 -0.9(12) . . . . ?
C2 C7 C6 C5 -0.1(13) . . . . ?
C66 C71 C70 C69 -1.4(13) . . . . ?
C66 C67 C68 C69 -1.2(13) . . . . ?
C90 P2 C79 C84 14.2(7) . . . . ?
C90 P2 C79 C80 -166.4(6) . . . . ?
C90 P2 C91 C92 -90.3(6) . . . . ?
C90 P2 C91 C96 87.3(6) . . . . ?
C90 C85 C86 C87 1.2(12) . . . . ?
C90 C89 C88 C87 1.0(13) . . . . ?
C25 C20 C21 C22 1.4(15) . . . . ?
C25 C24 C23 C22 3.5(18) . . . . ?
F5 C120 C119 C118 -179.4(8) . . . . ?
C26 C25 C20 C21 177.2(8) . . . . ?
C26 C25 C24 C23 -179.7(9) . . . . ?
C58 C59 C60 C61 -178.6(8) . . . . ?
C58 C59 C64 C63 -179.0(9) . . . . ?
F2 C94 C95 C96 179.3(8) . . . . ?
C105 C110 C109 C108 -3.4(13) . . . . ?
C105 C106 C107 C108 3.5(13) . . . . ?
F9 C16 C17 C18 -179.4(9) . . . . ?
C65 C66 C71 C70 178.6(7) . . . . ?
C65 C66 C67 C68 -177.3(7) . . . . ?
C117 P4 C111 C116 -82.4(6) . . . . ?
C117 P4 C111 C112 98.4(7) . . . . ?
C117 P4 C128 C127 1.4(8) . . . . ?
C117 P4 C128 C123 174.6(7) . . . . ?
C117 C122 C121 C120 -0.7(12) . . . . ?
C117 C118 C119 C120 -1.5(13) . . . . ?
C27 P3 C19 C14 -152.8(5) . . . . ?
C27 P3 C19 C18 26.1(7) . . . . ?
C27 P3 C12 C13 83.8(6) . . . . ?
C27 P3 C12 C11 -95.0(7) . . . . ?
C27 C28 C29 C30 2.3(11) . . . . ?
C27 C32 C31 C30 -2.4(13) . . . . ?
F8 C30 C31 C32 -178.1(7) . . . . ?
C59 C60 C61 C62 -2.0(16) . . . . ?
C59 C64 C63 C62 -3.1(18) . . . . ?
C72 C78 C77 C76 -177.3(9) . . . . ?
C72 C78 C73 C74 174.4(9) . . . . ?
C1 C2 C3 C4 179.8(6) . . . . ?
C1 C2 C7 C6 -179.3(6) . . . . ?
C46 P1 C57 C56 -125.8(7) . . . . ?
C46 P1 C57 C52 55.4(8) . . . . ?
C46 P1 C40 C45 -150.7(6) . . . . ?
C46 P1 C40 C41 31.5(8) . . . . ?
C46 C51 C50 C49 2.4(19) . . . . ?
C46 C47 C48 C49 -2.5(18) . . . . ?
C19 P3 C27 C28 92.8(5) . . . . ?
C19 P3 C27 C32 -88.0(6) . . . . ?
C19 P3 C12 C13 -165.2(5) . . . . ?
C19 P3 C12 C11 15.9(8) . . . . ?
C19 C14 C15 C16 1.0(13) . . . . ?
C19 C18 C17 C16 3.2(15) . . . . ?
C34 C35 C36 C37 -1.1(13) . . . . ?
C34 C39 C38 C37 -4.1(14) . . . . ?
C3 C2 C1 S4 -97.2(6) . . . . ?
C3 C2 C7 C6 1.9(10) . . . . ?
C3 C4 C5 C6 2.7(14) . . . . ?
C33 C34 C35 C36 -179.2(7) . . . . ?
C33 C34 C39 C38 -178.2(7) . . . . ?
C104 C105 C110 C109 -179.1(7) . . . . ?
C104 C105 C106 C107 179.0(7) . . . . ?
C111 P4 C117 C122 156.2(5) . . . . ?
C111 P4 C117 C118 -24.9(6) . . . . ?
C111 P4 C128 C127 111.5(7) . . . . ?
C111 P4 C128 C123 -75.2(7) . . . . ?
C111 C116 C115 C114 1.2(12) . . . . ?
C111 C112 C113 C114 -0.2(16) . . . . ?
C122 C117 C118 C119 0.5(11) . . . . ?
C122 C121 C120 F5 -179.6(7) . . . . ?
C122 C121 C120 C119 -0.3(13) . . . . ?
C78 C77 C76 C75 1.9(17) . . . . ?
C78 C73 C74 C75 3.2(19) . . . . ?
C71 C66 C65 S2 128.6(6) . . . . ?
C71 C66 C67 C68 -0.7(11) . . . . ?
C71 C70 C69 C68 -0.5(15) . . . . ?
C28 C27 C32 C31 1.4(11) . . . . ?
C28 C29 C30 F8 178.1(7) . . . . ?
C28 C29 C30 C31 -3.5(13) . . . . ?
C79 P2 C90 C85 95.0(6) . . . . ?
C79 P2 C90 C89 -83.7(7) . . . . ?
C79 P2 C91 C92 17.9(6) . . . . ?
C79 P2 C91 C96 -164.6(6) . . . . ?
C79 C84 C83 C82 -2.5(17) . . . . ?
C79 C80 C81 C82 -2.4(15) . . . . ?
C85 C90 C89 C88 -1.2(12) . . . . ?
C85 C86 C87 F3 178.0(7) . . . . ?
C85 C86 C87 C88 -1.4(13) . . . . ?
C128 P4 C117 C122 -92.2(6) . . . . ?
C128 P4 C117 C118 86.7(6) . . . . ?
C128 P4 C111 C116 168.3(5) . . . . ?
C128 P4 C111 C112 -10.8(8) . . . . ?
C128 C127 C126 C125 2.9(19) . . . . ?
C128 C123 C124 C125 6.1(19) . . . . ?
C91 P2 C90 C85 -156.9(6) . . . . ?
C91 P2 C90 C89 24.5(7) . . . . ?
C91 P2 C79 C84 -93.1(7) . . . . ?
C91 P2 C79 C80 86.3(6) . . . . ?
C91 C96 C95 C94 -2.3(13) . . . . ?
C67 C66 C65 S2 -54.9(8) . . . . ?
C67 C66 C71 C70 2.0(11) . . . . ?
C67 C68 C69 C70 1.8(15) . . . . ?
C57 P1 C46 C51 -72.0(7) . . . . ?
C57 P1 C46 C47 108.1(7) . . . . ?
C57 P1 C40 C45 -41.6(7) . . . . ?
C57 P1 C40 C41 140.6(7) . . . . ?
C57 C56 C55 C54 -3.3(15) . . . . ?
C57 C52 C53 C54 4(2) . . . . ?
C12 P3 C27 C28 -157.1(5) . . . . ?
C12 P3 C27 C32 22.0(6) . . . . ?
C12 P3 C19 C14 98.3(5) . . . . ?
C12 P3 C19 C18 -82.8(7) . . . . ?
C12 C13 C8 C9 0.5(14) . . . . ?
C12 C11 C10 C9 3.1(19) . . . . ?
C116 C111 C112 C113 1.5(13) . . . . ?
C116 C115 C114 F4 179.9(7) . . . . ?
C116 C115 C114 C113 0.1(15) . . . . ?
C93 C94 C95 C96 3.5(15) . . . . ?
C40 P1 C46 C51 35.3(8) . . . . ?
C40 P1 C46 C47 -144.6(7) . . . . ?
C40 P1 C57 C56 123.8(7) . . . . ?
C40 P1 C57 C52 -55.0(8) . . . . ?
C40 C45 C44 C43 -1.2(16) . . . . ?
C40 C41 C42 C43 -1.5(18) . . . . ?
C29 C30 C31 C32 3.5(14) . . . . ?
F12 C43 C44 C45 -177.4(9) . . . . ?
F12 C43 C42 C41 178.9(10) . . . . ?
C86 C87 C88 C89 0.4(14) . . . . ?
C97 C98 C99 C100 179.7(8) . . . . ?
C97 C98 C103 C102 -179.5(9) . . . . ?
F10 C49 C50 C51 -178.4(10) . . . . ?
F10 C49 C48 C47 178.6(10) . . . . ?
C7 C2 C1 S4 84.0(6) . . . . ?
C7 C2 C3 C4 -1.4(10) . . . . ?
C7 C6 C5 C4 -2.1(14) . . . . ?
C89 C90 C85 C86 0.0(11) . . . . ?
C35 C34 C33 S6 110.5(6) . . . . ?
C35 C34 C39 C38 3.2(12) . . . . ?
C118 C117 C122 C121 0.6(11) . . . . ?
C14 C19 C18 C17 -1.2(12) . . . . ?
C14 C15 C16 F9 177.4(8) . . . . ?
C14 C15 C16 C17 1.2(16) . . . . ?
F11 C54 C53 C52 -179.2(10) . . . . ?
C110 C105 C104 S8 64.8(7) . . . . ?
C110 C105 C106 C107 -3.4(11) . . . . ?
C106 C105 C104 S8 -117.7(6) . . . . ?
C106 C105 C110 C109 3.3(11) . . . . ?
C106 C107 C108 C109 -3.5(15) . . . . ?
F6 C125 C126 C127 178.2(11) . . . . ?
F6 C125 C124 C123 177.5(10) . . . . ?
C32 C27 C28 C29 -1.4(10) . . . . ?
C94 C93 C92 C91 1.7(13) . . . . ?
C92 C91 C96 C95 1.1(11) . . . . ?
C92 C93 C94 F2 -178.9(7) . . . . ?
C92 C93 C94 C95 -3.2(15) . . . . ?
C121 C120 C119 C118 1.3(14) . . . . ?
C98 C99 C100 C101 -2.0(15) . . . . ?
C98 C103 C102 C101 1.6(18) . . . . ?
C96 C91 C92 C93 -0.8(11) . . . . ?
C60 C59 C64 C63 -0.1(13) . . . . ?
C60 C61 C62 C63 -1(2) . . . . ?
C20 C25 C26 S3 21.0(9) . . . . ?
C20 C25 C24 C23 0.7(14) . . . . ?
C112 C111 C116 C115 -2.1(11) . . . . ?
C112 C113 C114 F4 179.6(9) . . . . ?
C112 C113 C114 C115 -0.7(17) . . . . ?
C84 C79 C80 C81 4.2(13) . . . . ?
C15 C16 C17 C18 -3.3(17) . . . . ?
C77 C78 C73 C74 -2.5(14) . . . . ?
C77 C76 C75 C74 -1(2) . . . . ?
C13 C12 C11 C10 -0.1(14) . . . . ?
C13 C8 C9 F7 -178.5(9) . . . . ?
C13 C8 C9 C10 2.6(19) . . . . ?
C11 C12 C13 C8 -1.6(11) . . . . ?
C11 C10 C9 F7 176.8(11) . . . . ?
C11 C10 C9 C8 -4(2) . . . . ?
C18 C19 C14 C15 -0.9(11) . . . . ?
C51 C46 C47 C48 2.9(15) . . . . ?
F1 C82 C83 C84 -179.1(10) . . . . ?
C64 C59 C60 C61 2.6(13) . . . . ?
C64 C63 C62 C61 4(2) . . . . ?
C80 C79 C84 C83 -1.8(13) . . . . ?
C80 C81 C82 F1 -178.4(10) . . . . ?
C80 C81 C82 C83 -1.9(19) . . . . ?
C24 C25 C26 S3 -158.6(6) . . . . ?
C24 C25 C20 C21 -3.2(13) . . . . ?
C47 C46 C51 C50 -2.8(14) . . . . ?
C99 C98 C103 C102 0.2(13) . . . . ?
C73 C78 C77 C76 -0.1(13) . . . . ?
C56 C57 C52 C53 0.4(16) . . . . ?
C56 C55 C54 F11 179.1(9) . . . . ?
C56 C55 C54 C53 7.7(18) . . . . ?
C107 C108 C109 C110 3.4(15) . . . . ?
C127 C128 C123 C124 -4.3(15) . . . . ?
C45 C40 C41 C42 -0.7(14) . . . . ?
C21 C22 C23 C24 -5(2) . . . . ?
C39 C34 C33 S6 -68.1(8) . . . . ?
C39 C34 C35 C36 -0.6(11) . . . . ?
C103 C98 C99 C100 0.1(12) . . . . ?
C36 C37 C38 C39 2.4(15) . . . . ?
C44 C43 C42 C41 2(2) . . . . ?
C41 C40 C45 C44 2.1(13) . . . . ?
C38 C37 C36 C35 0.1(15) . . . . ?
C50 C49 C48 C47 2(2) . . . . ?
C123 C128 C127 C126 -0.1(15) . . . . ?
C81 C82 C83 C84 4(2) . . . . ?
C48 C49 C50 C51 -2(2) . . . . ?
C55 C54 C53 C52 -8(2) . . . . ?
C76 C75 C74 C73 -1(2) . . . . ?
C52 C57 C56 C55 -0.4(14) . . . . ?
C42 C43 C44 C45 -1.2(18) . . . . ?
C102 C101 C100 C99 4(2) . . . . ?
C126 C125 C124 C123 -3(2) . . . . ?
C23 C22 C21 C20 3.0(17) . . . . ?
C124 C125 C126 C127 -1(2) . . . . ?
C100 C101 C102 C103 -4(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
