# Electronic Supplementary Material (ESI) for Nanoscale.
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2jsrsw
_database_code_depnum_ccdc_archive 'CCDC 2347499'
loop_
_audit_author_name
_audit_author_address
zhang
;Anhui University
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C48 H60 Au Cu3 P S3), 2(C7 H8)'
_chemical_formula_sum            'C110 H136 Au2 Cu6 P2 S6'
_chemical_formula_weight         2487.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

_cell_length_a                   15.244(10)
_cell_length_b                   18.456(12)
_cell_length_c                   18.809(7)
_cell_angle_alpha                74.97(4)
_cell_angle_beta                 82.45(4)
_cell_angle_gamma                88.26(5)
_cell_volume                     5066(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.89
_cell_measurement_theta_min      6.89
_shelx_estimated_absorpt_T_max   0.485
_shelx_estimated_absorpt_T_min   0.485
_exptl_absorpt_coefficient_mu    8.455
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2508
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_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  0.0493
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36755
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        62.499
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         4.963
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
 494 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.822
_reflns_d_resolution_low         8.912
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              12
_reflns_limit_h_min              -18
_reflns_limit_k_max              18
_reflns_limit_k_min              -22
_reflns_limit_l_max              22
_reflns_limit_l_min              -21
_reflns_number_gt                19087
_reflns_number_total             33167
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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         2.713
_refine_diff_density_min         -1.528
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1089
_refine_ls_number_reflns         15571
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      0.945
_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)+(0.0711P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1164
_refine_ls_wR_factor_ref         0.1219
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H00J(0.038) H00K(0.041) H00A(0.046) H00B(0.046) H00O(0.046)
 H00T(0.038) H00C(0.036) H00D(0.036) H00W(0.037) H01D(0.041) H00H(0.02)
 H00S(0.035) H019(0.041) H00X(0.06) H00Y(0.033) H00E(0.04) H00F(0.04) H1(0.041)
 H(0.041) H01A(0.038) H01B(0.038) H014(0.051) H015(0.05) H01C(0.037)
 H01E(0.037) H01F(0.061) H01G(0.061) H01H(0.04) H01I(0.04) H2(0.052) HA(0.052)
 H01J(0.048) H3(0.053) H4(0.058) HB(0.058) H5(0.063) H01K(0.045) H01L(0.045)
 H6(0.04) HC(0.04) H01M(0.055) H7(0.055) H01N(0.044) H01O(0.044) H01P(0.051)
 H01Q(0.043) H01R(0.041) H01S(0.041) H8(0.045) HD(0.045) H01T(0.051)
 H01U(0.051) H9(0.055) H10(0.045) H01V(0.054) H01W(0.054) H11(0.069)
 H01X(0.058) H01Y(0.058) H020(0.061) H02A(0.057) H02B(0.057) H02R(0.06)
 H02S(0.06) H023(0.055) H02C(0.057) H02D(0.057) H025(0.061) H02T(0.061)
 H02U(0.061) H027(0.045) H02V(0.055) H02W(0.055) H02E(0.054) H02F(0.054)
 H02G(0.06) H02H(0.062) H01Z(0.052) H01(0.054) H02I(0.071) H02J(0.064)
 H02X(0.067) H02Y(0.067) H02Z(0.051) H02(0.057) HE(0.057) H02K(0.072)
 H02L(0.072) H12(0.079) H02M(0.055) H13(0.069) H02N(0.052) H14(0.054)
 H02O(0.069) H15(0.072) H16(0.054) H17(0.083) HF(0.083) H18(0.084) HG(0.084)
 H19(0.083) H20(0.078) H02P(0.074) H02Q(0.074) H21(0.068) HH(0.068) H22(0.071)
 H23(0.085) HI(0.085) H03A(0.081) H03B(0.081) H033(0.065) H03C(0.091)
 H03D(0.091) H03E(0.092) H03F(0.092) H036(0.106) H03G(0.067) H03H(0.067)
 H038(0.081) H03I(0.12) H030(0.106) H03J(0.123) H03K(0.115) H03L(0.116)
 H03P(0.129) H039(0.11) H24(0.114) H03Q(0.13) H03R(0.13) H03S(0.234)
 H03T(0.234) H03U(0.234) H03M(0.233) H03N(0.233) H03O(0.233)
 Fixed X: H00J(0.726402) H00K(0.783565) H00A(0.814442) H00B(0.734829)
 H00O(0.863505) H00T(0.687673) H00C(0.181075) H00D(0.214844) H00W(0.678208)
 H01D(0.697234) H00H(0.65587) H00S(0.576453) H019(0.617816) H00X(1.00364)
 H00Y(0.868349) H00E(0.814977) H00F(0.742821) H1(0.971913) H(1.066038)
 H01A(0.693139) H01B(0.746999) H014(0.850959) H015(1.022072) H01C(0.279395)
 H01E(0.275936) H01F(0.971195) H01G(0.987503) H01H(0.18726) H01I(0.223859)
 H2(0.739797) HA(0.813156) H01J(0.059047) H3(0.650289) H4(0.624804)
 HB(0.626085) H5(0.618987) H01K(0.585276) H01L(0.490589) H6(1.190589)
 HC(1.201994) H01M(0.862113) H7(0.834696) H01N(0.899941) H01O(0.87264)
 H01P(0.911828) H01Q(0.790726) H01R(0.128801) H01S(0.040382) H8(0.956332)
 HD(1.039767) H01T(0.371041) H01U(0.360477) H9(1.049759) H10(0.937849)
 H01V(0.944552) H01W(0.899259) H11(1.118264) H01X(0.861333) H01Y(0.76409)
 H020(0.892388) H02A(0.603873) H02B(0.521267) H02R(1.14892) H02S(1.176152)
 H023(0.998292) H02C(-0.014248) H02D(0.040518) H025(0.830105) H02T(0.996771)
 H02U(0.930538) H027(0.155692) H02V(1.132439) H02W(1.148059) H02E(0.044756)
 H02F(0.135777) H02G(0.349326) H02H(0.45024) H01Z(0.55389) H01(0.455715)
 H02I(0.352064) H02J(0.573386) H02X(0.766008) H02Y(0.744772) H02Z(1.240037)
 H02(0.672969) HE(0.718665) H02K(0.416443) H02L(0.465497) H12(1.166728)
 H02M(0.821705) H13(0.717763) H02N(0.066104) H14(0.994759) H02O(0.360415)
 H15(0.516234) H16(0.707556) H17(0.517629) HF(0.599238) H18(0.585143)
 HG(0.558547) H19(0.639404) H20(1.200629) H02P(0.61863) H02Q(0.663431)
 H21(0.585863) HH(0.558709) H22(0.703405) H23(0.677553) HI(0.646948)
 H03A(0.488696) H03B(0.450999) H033(0.606028) H03C(0.637193) H03D(0.540207)
 H03E(0.520036) H03F(0.466191) H036(0.519654) H03G(0.774922) H03H(0.676896)
 H038(0.562815) H03I(0.997911) H030(0.892047) H03J(0.750843) H03K(0.7155)
 H03L(0.962567) H03P(0.639889) H039(0.737294) H24(0.737506) H03Q(0.640101)
 H03R(0.591292) H03S(0.783865) H03T(0.851126) H03U(0.847699) H03M(0.794046)
 H03N(0.866413) H03O(0.769263)
 Fixed Y: H00J(0.59877) H00K(0.902101) H00A(0.449872) H00B(0.39331)
 H00O(0.625753) H00T(0.81791) H00C(0.673143) H00D(0.712841) H00W(0.737659)
 H01D(0.830288) H00H(0.807769) H00S(0.599992) H019(0.622509) H00X(0.810153)
 H00Y(0.662001) H00E(1.098754) H00F(1.118884) H1(0.913675) H(0.88267)
 H01A(0.31167) H01B(0.317426) H014(0.693275) H015(0.830584) H01C(0.549416)
 H01E(0.637393) H01F(0.399144) H01G(0.312124) H01H(0.53158) H01I(0.484126)
 H2(0.913846) HA(0.973427) H01J(0.708174) H3(0.889525) H4(0.945727)
 HB(1.025858) H5(0.779747) H01K(0.475857) H01L(0.509477) H6(1.046062)
 HC(0.965545) H01M(0.342084) H7(0.650102) H01N(0.457642) H01O(0.4065)
 H01P(0.749653) H01Q(0.208209) H01R(0.703172) H01S(0.656485) H8(1.042478)
 HD(1.093808) H01T(0.337329) H01U(0.424937) H9(0.684818) H10(0.834923)
 H01V(0.231639) H01W(0.268164) H11(0.754962) H01X(0.223803) H01Y(0.254437)
 H020(0.770625) H02A(0.33436) H02B(0.281898) H02R(0.862139) H02S(0.852262)
 H023(0.354971) H02C(0.591508) H02D(0.597753) H025(0.595258) H02T(0.909514)
 H02U(0.930692) H027(0.584397) H02V(0.992358) H02W(1.062116) H02E(0.515533)
 H02F(0.47414) H02G(0.897918) H02H(0.848089) H01Z(0.76137) H01(0.774308)
 H02I(0.861027) H02J(0.513395) H02X(1.149188) H02Y(1.226363) H02Z(0.961798)
 H02(1.029551) HE(1.029837) H02K(0.495179) H02L(0.454488) H12(0.627441)
 H02M(0.844235) H13(0.681345) H02N(0.479554) H14(1.040722) H02O(0.373587)
 H15(1.020314) H16(1.177579) H17(1.225855) HF(1.271058) H18(0.934724)
 HG(1.007071) H19(1.201832) H20(0.663524) H02P(0.398944) H02Q(0.407076)
 H21(1.139574) HH(1.13448) H22(0.972156) H23(1.229524) HI(1.155134)
 H03A(0.315047) H03B(0.269164) H033(0.284979) H03C(1.071125) H03D(1.10249)
 H03E(1.077816) H03F(1.105498) H036(1.215114) H03G(1.088654) H03H(1.102768)
 H038(1.012134) H03I(0.586036) H030(0.56663) H03J(0.526945) H03K(0.506665)
 H03L(0.565756) H03P(0.911005) H039(0.811931) H24(0.777121) H03Q(0.876194)
 H03R(0.943137) H03S(0.680361) H03T(0.741538) H03U(0.719478) H03M(0.570065)
 H03N(0.507551) H03O(0.486251)
 Fixed Z: H00J(0.48428) H00K(-0.001621) H00A(0.269567) H00B(0.285104)
 H00O(0.514659) H00T(0.397452) H00C(0.400963) H00D(0.317704) H00W(0.109529)
 H01D(0.169283) H00H(0.296291) H00S(0.303794) H019(0.176785) H00X(-0.109492)
 H00Y(0.108645) H00E(0.199154) H00F(0.144733) H1(0.283765) H(0.261484)
 H01A(0.414168) H01B(0.478153) H014(-0.014411) H015(0.390697) H01C(0.257344)
 H01E(0.230623) H01F(0.272033) H01G(0.290154) H01H(0.445481) H01I(0.389743)
 H2(0.296052) HA(0.291704) H01J(0.335273) H3(-0.044604) H4(0.204906)
 HB(0.149347) H5(-0.072244) H01K(0.235194) H01L(0.223596) H6(0.260433)
 HC(0.246931) H01M(0.227809) H7(0.326636) H01N(0.37321) H01O(0.453721)
 H01P(0.483305) H01Q(0.437855) H01R(0.216936) H01S(0.235839) H8(0.304354)
 HD(0.294761) H01T(0.266986) H01U(0.241821) H9(0.089648) H10(0.179899)
 H01V(0.419521) H01W(0.481746) H11(-0.165132) H01X(0.313495) H01Y(0.311718)
 H020(0.3025) H02A(0.273374) H02B(0.284895) H02R(0.436312) H02S(0.355867)
 H023(0.396575) H02C(0.369158) H02D(0.432555) H025(0.229324) H02T(0.470846)
 H02U(0.411391) H027(0.189832) H02V(0.456294) H02W(0.38722) H02E(0.28147)
 H02F(0.289834) H02G(0.472423) H02H(0.554249) H01Z(0.526909) H01(0.335917)
 H02I(0.363255) H02J(0.105577) H02X(-0.203932) H02Y(-0.184747) H02Z(0.366417)
 H02(-0.031888) HE(-0.111911) H02K(0.115581) H02L(0.057982) H12(0.03373)
 H02M(0.429546) H13(-0.055821) H02N(0.40668) H14(0.423576) H02O(0.138961)
 H15(0.252679) H16(0.241908) H17(-0.184191) HF(-0.175331) H18(0.343529)
 HG(0.370364) H19(-0.257718) H20(-0.095782) H02P(0.077403) H02Q(0.14549)
 H21(0.192296) HH(0.277092) H22(0.393664) H23(-0.059148) HI(0.00087)
 H03A(0.09603) H03B(0.17642) H033(0.170215) H03C(-0.219428) H03D(-0.211844)
 H03E(-0.015786) H03F(-0.083607) H036(-0.055605) H03G(0.334885) H03H(0.36619)
 H038(-0.103834) H03I(-0.113699) H030(-0.184978) H03J(-0.128834) H03K(-
 0.001409) H03L(0.013727) H03P(0.755792) H039(0.785424) H24(0.583185)
 H03Q(0.553551) H03R(0.639853) H03S(0.734524) H03T(0.738055) H03U(0.663396)
 H03M(0.103827) H03N(0.117532) H03O(0.111866)
;
_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
Au01 Au 0.53385(2) 0.56524(2) 0.46847(2) 0.02189(9) Uani 1 1 d . . . . .
Au02 Au 0.97394(2) 0.93132(2) 0.01555(2) 0.02246(9) Uani 1 1 d . . . . .
Cu03 Cu 0.34888(7) 0.55902(6) 0.48595(6) 0.0256(2) Uani 1 1 d . . . . .
Cu04 Cu 0.57661(7) 0.44105(6) 0.39590(6) 0.0254(2) Uani 1 1 d . . . . .
Cu05 Cu 0.41689(7) 0.49952(6) 0.37759(6) 0.0250(2) Uani 1 1 d . . . . .
Cu06 Cu 0.94048(7) 1.00267(6) 0.13587(6) 0.0269(2) Uani 1 1 d . . . . .
Cu07 Cu 0.89739(7) 1.04397(6) -0.10181(6) 0.0271(2) Uani 1 1 d . . . . .
Cu08 Cu 0.83384(8) 1.04689(6) 0.03483(6) 0.0295(3) Uani 1 1 d . . . . .
P009 P 0.58923(13) 0.68492(11) 0.41177(10) 0.0239(4) Uani 1 1 d . . . . .
S00A S 0.71338(13) 0.47436(11) 0.39755(10) 0.0282(4) Uani 1 1 d . . . . .
S00B S 0.80405(13) 0.96554(11) 0.14181(10) 0.0294(4) Uani 1 1 d . . . . .
S00C S 0.46435(14) 0.39087(11) 0.36433(10) 0.0311(4) Uani 1 1 d . . . . .
S00D S 0.35124(13) 0.60823(11) 0.36585(10) 0.0284(4) Uani 1 1 d . . . . .
S00E S 1.06289(14) 1.03812(11) 0.16603(10) 0.0319(4) Uani 1 1 d . . . . .
P00F P 0.93091(13) 0.80719(11) 0.03788(10) 0.0253(4) Uani 1 1 d . . . . .
S00G S 0.82690(13) 1.13609(12) -0.06607(11) 0.0326(4) Uani 1 1 d . . . . .
C00J C 0.7458(5) 0.6482(5) 0.4734(4) 0.0319(18) Uani 1 1 d . . . . .
H00J H 0.726402 0.598770 0.484280 0.038 Uiso 1 1 calc R U . . .
C00K C 0.7700(6) 0.8575(5) -0.0121(4) 0.0340(19) Uani 1 1 d . . . . .
H00K H 0.783565 0.902101 -0.001621 0.041 Uiso 1 1 calc R U . . .
C00L C 0.6929(5) 0.7063(5) 0.4397(4) 0.0266(17) Uani 1 1 d . . . . .
C00M C 1.0139(6) 0.7530(5) -0.0037(5) 0.0352(19) Uani 1 1 d . . . . .
C00N C 0.7927(6) 0.4008(5) 0.2983(4) 0.038(2) Uani 1 1 d . . . . .
H00A H 0.814442 0.449872 0.269567 0.046 Uiso 1 1 calc R U . . .
H00B H 0.734829 0.393310 0.285104 0.046 Uiso 1 1 calc R U . . .
C00O C 0.8282(6) 0.6642(5) 0.4911(5) 0.038(2) Uani 1 1 d . . . . .
H00O H 0.863505 0.625753 0.514659 0.046 Uiso 1 1 calc R U . . .
C00P C 0.8295(6) 0.7978(4) -0.0016(4) 0.0303(18) Uani 1 1 d . . . . .
C00Q C 0.2380(5) 0.5979(4) 0.3431(4) 0.0259(16) Uani 1 1 d . . . . .
C00R C 0.7857(5) 0.3961(4) 0.3806(4) 0.0266(16) Uani 1 1 d . . . . .
C00T C 0.7221(5) 0.7792(5) 0.4217(4) 0.0314(18) Uani 1 1 d . . . . .
H00T H 0.687673 0.817910 0.397452 0.038 Uiso 1 1 calc R U . . .
C00U C 0.7329(6) 1.0082(5) 0.2078(5) 0.0331(18) Uani 1 1 d . . . . .
C00V C 0.1849(5) 0.6686(5) 0.3504(4) 0.0304(18) Uani 1 1 d . . . . .
H00C H 0.181075 0.673143 0.400963 0.036 Uiso 1 1 calc R U . . .
H00D H 0.214844 0.712841 0.317704 0.036 Uiso 1 1 calc R U . . .
C00W C 0.6616(4) 0.7286(3) 0.16044(17) 0.0306(18) Uani 1 1 d G . . . .
H00W H 0.678208 0.737659 0.109529 0.037 Uiso 1 1 calc R U . . .
C01D C 0.6730(3) 0.7841(2) 0.1962(2) 0.0343(19) Uani 1 1 d G . . . .
H01D H 0.697234 0.830288 0.169283 0.041 Uiso 1 1 calc R U . . .
C00H C 0.6482(3) 0.7706(2) 0.2723(2) 0.0165(14) Uani 1 1 d G . . . .
H00H H 0.655870 0.807769 0.296291 0.020 Uiso 1 1 calc R U . . .
C00I C 0.6121(3) 0.7016(2) 0.31263(17) 0.0261(16) Uani 1 1 d G . . . .
C00S C 0.6007(3) 0.6461(2) 0.2768(2) 0.0289(17) Uani 1 1 d G . . . .
H00S H 0.576453 0.599992 0.303794 0.035 Uiso 1 1 calc R U . . .
C019 C 0.6254(4) 0.6596(2) 0.2007(2) 0.0339(19) Uani 1 1 d G . . . .
H019 H 0.617816 0.622509 0.176785 0.041 Uiso 1 1 calc R U . . .
C00X C 1.0363(8) 0.7733(5) -0.0805(5) 0.050(3) Uani 1 1 d . . . . .
H00X H 1.003640 0.810153 -0.109492 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.8741(5) 0.6833(4) 0.1475(4) 0.0277(17) Uani 1 1 d . . . . .
H00Y H 0.868349 0.662001 0.108645 0.033 Uiso 1 1 calc R U . . .
C00Z C 0.7533(6) 1.0922(4) 0.1945(5) 0.0334(18) Uani 1 1 d . . . . .
H00E H 0.814977 1.098754 0.199154 0.040 Uiso 1 1 calc R U . . .
H00F H 0.742821 1.118884 0.144733 0.040 Uiso 1 1 calc R U . . .
C011 C 1.0339(6) 0.9135(5) 0.2907(4) 0.0344(19) Uani 1 1 d . . . . .
H1 H 0.971913 0.913675 0.283765 0.041 Uiso 1 1 calc R U . . .
H H 1.066038 0.882670 0.261484 0.041 Uiso 1 1 calc R U . . .
C012 C 0.4876(6) 0.3934(5) 0.2645(4) 0.0311(18) Uani 1 1 d . . . . .
C013 C 0.7517(5) 0.3196(5) 0.4257(4) 0.0319(18) Uani 1 1 d . . . . .
H01A H 0.693139 0.311670 0.414168 0.038 Uiso 1 1 calc R U . . .
H01B H 0.746999 0.317426 0.478153 0.038 Uiso 1 1 calc R U . . .
C014 C 0.8105(7) 0.7325(5) -0.0195(5) 0.042(2) Uani 1 1 d . . . . .
H014 H 0.850959 0.693275 -0.014411 0.051 Uiso 1 1 calc R U . . .
C015 C 1.0446(6) 0.8822(5) 0.3735(4) 0.042(2) Uani 1 1 d . . . . .
H015 H 1.022072 0.830584 0.390697 0.050 Uiso 1 1 calc R U . . .
C016 C 0.2454(5) 0.5933(5) 0.2630(4) 0.0305(18) Uani 1 1 d . . . . .
H01C H 0.279395 0.549416 0.257344 0.037 Uiso 1 1 calc R U . . .
H01E H 0.275936 0.637393 0.230623 0.037 Uiso 1 1 calc R U . . .
C017 C 0.9475(7) 0.3508(6) 0.3011(5) 0.051(3) Uani 1 1 d . . . . .
H01F H 0.971195 0.399144 0.272033 0.061 Uiso 1 1 calc R U . . .
H01G H 0.987503 0.312124 0.290154 0.061 Uiso 1 1 calc R U . . .
C018 C 0.9065(5) 0.7531(5) 0.1342(4) 0.0304(18) Uani 1 1 d . . . . .
C01A C 0.1908(5) 0.5288(5) 0.3944(4) 0.0335(19) Uani 1 1 d . . . . .
H01H H 0.187260 0.531580 0.445481 0.040 Uiso 1 1 calc R U . . .
H01I H 0.223859 0.484126 0.389743 0.040 Uiso 1 1 calc R U . . .
C01B C 0.7515(7) 0.9671(5) 0.2869(5) 0.044(2) Uani 1 1 d . . . . .
H2 H 0.739797 0.913846 0.296052 0.052 Uiso 1 1 calc R U . . .
HA H 0.813156 0.973427 0.291704 0.052 Uiso 1 1 calc R U . . .
C01E C 0.0925(6) 0.6633(5) 0.3301(5) 0.040(2) Uani 1 1 d . . . . .
H01J H 0.059047 0.708174 0.335273 0.048 Uiso 1 1 calc R U . . .
C01F C 0.6906(6) 0.8502(6) -0.0382(5) 0.044(2) Uani 1 1 d . . . . .
H3 H 0.650289 0.889525 -0.044604 0.053 Uiso 1 1 calc R U . . .
C01G C 0.6374(6) 0.9984(5) 0.1987(6) 0.049(2) Uani 1 1 d . . . . .
H4 H 0.624804 0.945727 0.204906 0.058 Uiso 1 1 calc R U . . .
HB H 0.626085 1.025858 0.149347 0.058 Uiso 1 1 calc R U . . .
C01H C 0.6721(7) 0.7847(6) -0.0545(5) 0.052(3) Uani 1 1 d . . . . .
H5 H 0.618987 0.779747 -0.072244 0.063 Uiso 1 1 calc R U . . .
C01I C 0.5297(6) 0.4683(5) 0.2181(4) 0.038(2) Uani 1 1 d . . . . .
H01K H 0.585276 0.475857 0.235194 0.045 Uiso 1 1 calc R U . . .
H01L H 0.490589 0.509477 0.223596 0.045 Uiso 1 1 calc R U . . .
C01J C 1.1680(5) 0.9951(5) 0.2766(4) 0.0336(19) Uani 1 1 d . . . . .
H6 H 1.190589 1.046062 0.260433 0.040 Uiso 1 1 calc R U . . .
HC H 1.201994 0.965545 0.246931 0.040 Uiso 1 1 calc R U . . .
C01K C 0.8571(7) 0.3393(5) 0.2809(5) 0.046(2) Uani 1 1 d . . . . .
H01M H 0.862113 0.342084 0.227809 0.055 Uiso 1 1 calc R U . . .
C01L C 0.8543(6) 0.6767(6) 0.2782(5) 0.046(3) Uani 1 1 d . . . . .
H7 H 0.834696 0.650102 0.326636 0.055 Uiso 1 1 calc R U . . .
C01M C 0.8772(5) 0.4086(5) 0.4013(5) 0.0368(19) Uani 1 1 d . . . . .
H01N H 0.899941 0.457642 0.373210 0.044 Uiso 1 1 calc R U . . .
H01O H 0.872640 0.406500 0.453721 0.044 Uiso 1 1 calc R U . . .
C01N C 0.8566(6) 0.7383(6) 0.4730(5) 0.043(2) Uani 1 1 d . . . . .
H01P H 0.911828 0.749653 0.483305 0.051 Uiso 1 1 calc R U . . .
C01O C 0.8139(6) 0.2575(5) 0.4089(5) 0.0361(19) Uani 1 1 d . . . . .
H01Q H 0.790726 0.208209 0.437855 0.043 Uiso 1 1 calc R U . . .
C01P C 0.0992(6) 0.6588(5) 0.2496(4) 0.0343(19) Uani 1 1 d . . . . .
H01R H 0.128801 0.703172 0.216936 0.041 Uiso 1 1 calc R U . . .
H01S H 0.040382 0.656485 0.235839 0.041 Uiso 1 1 calc R U . . .
C01Q C 1.0712(5) 0.9945(5) 0.2658(4) 0.0276(17) Uani 1 1 d . . . . .
C01R C 1.0183(6) 1.0425(5) 0.3113(4) 0.038(2) Uani 1 1 d . . . . .
H8 H 0.956332 1.042478 0.304354 0.045 Uiso 1 1 calc R U . . .
HD H 1.039767 1.093808 0.294761 0.045 Uiso 1 1 calc R U . . .
C01T C 0.3995(6) 0.3835(6) 0.2371(5) 0.043(2) Uani 1 1 d . . . . .
H01T H 0.371041 0.337329 0.266986 0.051 Uiso 1 1 calc R U . . .
H01U H 0.360477 0.424937 0.241821 0.051 Uiso 1 1 calc R U . . .
C01U C 1.0635(7) 0.6986(5) 0.0383(5) 0.046(2) Uani 1 1 d . . . . .
H9 H 1.049759 0.684818 0.089648 0.055 Uiso 1 1 calc R U . . .
C01V C 0.9145(6) 0.7867(5) 0.1909(4) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.937849 0.834923 0.179899 0.045 Uiso 1 1 calc R U . . .
C01W C 0.9040(6) 0.2705(5) 0.4293(6) 0.045(2) Uani 1 1 d . . . . .
H01V H 0.944552 0.231639 0.419521 0.054 Uiso 1 1 calc R U . . .
H01W H 0.899259 0.268164 0.481746 0.054 Uiso 1 1 calc R U . . .
C01X C 1.1046(8) 0.7405(6) -0.1138(5) 0.058(3) Uani 1 1 d . . . . .
H11 H 1.118264 0.754962 -0.165132 0.069 Uiso 1 1 calc R U . . .
C01Y C 0.7143(7) 1.1356(6) -0.0934(5) 0.046(2) Uani 1 1 d . U . . .
C01Z C 0.8217(7) 0.2625(5) 0.3250(5) 0.048(2) Uani 1 1 d . . . . .
H01X H 0.861333 0.223803 0.313495 0.058 Uiso 1 1 calc R U . . .
H01Y H 0.764090 0.254437 0.311718 0.058 Uiso 1 1 calc R U . . .
C020 C 0.8878(6) 0.7485(6) 0.2640(5) 0.051(3) Uani 1 1 d . . . . .
H020 H 0.892388 0.770625 0.302500 0.061 Uiso 1 1 calc R U . . .
C021 C 0.5483(7) 0.3288(5) 0.2553(5) 0.047(2) Uani 1 1 d . . . . .
H02A H 0.603873 0.334360 0.273374 0.057 Uiso 1 1 calc R U . . .
H02B H 0.521267 0.281898 0.284895 0.057 Uiso 1 1 calc R U . . .
C022 C 1.1424(7) 0.8830(6) 0.3844(5) 0.050(3) Uani 1 1 d . . . . .
H02R H 1.148920 0.862139 0.436312 0.060 Uiso 1 1 calc R U . . .
H02S H 1.176152 0.852262 0.355867 0.060 Uiso 1 1 calc R U . . .
C023 C 0.9397(6) 0.3473(6) 0.3836(6) 0.046(2) Uani 1 1 d . . . . .
H023 H 0.998292 0.354971 0.396575 0.055 Uiso 1 1 calc R U . . .
C024 C 0.0451(6) 0.5943(6) 0.3816(5) 0.048(2) Uani 1 1 d . . . . .
H02C H -0.014248 0.591508 0.369158 0.057 Uiso 1 1 calc R U . . .
H02D H 0.040518 0.597753 0.432555 0.057 Uiso 1 1 calc R U . . .
C025 C 0.8500(6) 0.6445(6) 0.2193(6) 0.051(3) Uani 1 1 d . . . . .
H025 H 0.830105 0.595258 0.229324 0.061 Uiso 1 1 calc R U . . .
C026 C 0.9924(7) 0.9304(6) 0.4185(5) 0.051(3) Uani 1 1 d . . . . .
H02T H 0.996771 0.909514 0.470846 0.061 Uiso 1 1 calc R U . . .
H02U H 0.930538 0.930692 0.411391 0.061 Uiso 1 1 calc R U . . .
C027 C 0.1516(6) 0.5884(5) 0.2411(5) 0.037(2) Uani 1 1 d . . . . .
H027 H 0.155692 0.584397 0.189832 0.045 Uiso 1 1 calc R U . . .
C028 C 1.1255(7) 1.0111(6) 0.4042(5) 0.046(2) Uani 1 1 d . . . . .
H02V H 1.132439 0.992358 0.456294 0.055 Uiso 1 1 calc R U . . .
H02W H 1.148059 1.062116 0.387220 0.055 Uiso 1 1 calc R U . . .
C029 C 0.1036(6) 0.5191(5) 0.2947(5) 0.045(2) Uani 1 1 d . . . . .
H02E H 0.044756 0.515533 0.281470 0.054 Uiso 1 1 calc R U . . .
H02F H 0.135777 0.474140 0.289834 0.054 Uiso 1 1 calc R U . . .
C02A C 0.3909(4) 0.8632(3) 0.4615(3) 0.050(3) Uani 1 1 d G . . . .
H02G H 0.349326 0.897918 0.472423 0.060 Uiso 1 1 calc R U . . .
C02D C 0.4513(4) 0.8333(3) 0.5105(3) 0.052(3) Uani 1 1 d G . . . .
H02H H 0.450240 0.848089 0.554249 0.062 Uiso 1 1 calc R U . . .
C01S C 0.5134(4) 0.7813(3) 0.4941(3) 0.043(2) Uani 1 1 d G . . . .
H01Z H 0.553890 0.761370 0.526909 0.052 Uiso 1 1 calc R U . . .
C010 C 0.5151(3) 0.7592(3) 0.4287(3) 0.0296(17) Uani 1 1 d G . . . .
C01C C 0.4546(4) 0.7891(3) 0.3797(3) 0.045(2) Uani 1 1 d G . . . .
H01 H 0.455715 0.774308 0.335917 0.054 Uiso 1 1 calc R U . . .
C02H C 0.3925(4) 0.8411(4) 0.3961(3) 0.059(3) Uani 1 1 d G . . . .
H02I H 0.352064 0.861027 0.363255 0.071 Uiso 1 1 calc R U . . .
C02B C 0.5460(8) 0.4662(6) 0.1360(5) 0.053(3) Uani 1 1 d . . . . .
H02J H 0.573386 0.513395 0.105577 0.064 Uiso 1 1 calc R U . . .
C02C C 0.7235(7) 1.1755(6) -0.1767(6) 0.056(3) Uani 1 1 d . U . . .
H02X H 0.766008 1.149188 -0.203932 0.067 Uiso 1 1 calc R U . . .
H02Y H 0.744772 1.226363 -0.184747 0.067 Uiso 1 1 calc R U . . .
C02E C 1.1774(6) 0.9619(6) 0.3594(4) 0.042(2) Uani 1 1 d . . . . .
H02Z H 1.240037 0.961798 0.366417 0.051 Uiso 1 1 calc R U . . .
C02F C 0.6783(7) 1.0569(6) -0.0838(5) 0.048(2) Uani 1 1 d . U . . .
H02 H 0.672969 1.029551 -0.031888 0.057 Uiso 1 1 calc R U . . .
HE H 0.718665 1.029837 -0.111911 0.057 Uiso 1 1 calc R U . . .
C02G C 0.4564(8) 0.4545(7) 0.1100(5) 0.060(3) Uani 1 1 d . . . . .
H02K H 0.416443 0.495179 0.115581 0.072 Uiso 1 1 calc R U . . .
H02L H 0.465497 0.454488 0.057982 0.072 Uiso 1 1 calc R U . . .
C02I C 1.1337(8) 0.6642(7) 0.0051(6) 0.066(3) Uani 1 1 d . . . . .
H12 H 1.166728 0.627441 0.033730 0.079 Uiso 1 1 calc R U . . .
C02J C 0.8031(6) 0.7946(6) 0.4399(5) 0.046(2) Uani 1 1 d . . . . .
H02M H 0.821705 0.844235 0.429546 0.055 Uiso 1 1 calc R U . . .
C02K C 0.7315(8) 0.7257(6) -0.0450(6) 0.057(3) Uani 1 1 d . . . . .
H13 H 0.717763 0.681345 -0.055821 0.069 Uiso 1 1 calc R U . . .
C02L C 0.0966(6) 0.5241(5) 0.3737(5) 0.043(2) Uani 1 1 d . . . . .
H02N H 0.066104 0.479554 0.406680 0.052 Uiso 1 1 calc R U . . .
C02M C 1.0285(6) 1.0101(6) 0.3942(5) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.994759 1.040722 0.423576 0.054 Uiso 1 1 calc R U . . .
C02N C 0.4168(7) 0.3810(7) 0.1559(5) 0.057(3) Uani 1 1 d . . . . .
H02O H 0.360415 0.373587 0.138961 0.069 Uiso 1 1 calc R U . . .
C02O C 0.5785(7) 1.0279(6) 0.2571(7) 0.060(3) Uani 1 1 d . . . . .
H15 H 0.516234 1.020314 0.252679 0.072 Uiso 1 1 calc R U . . .
C02P C 0.6947(6) 1.1240(5) 0.2508(5) 0.045(2) Uani 1 1 d . . . . .
H16 H 0.707556 1.177579 0.241908 0.054 Uiso 1 1 calc R U . . .
C02Q C 0.5745(9) 1.2211(7) -0.1656(6) 0.069(3) Uani 1 1 d . U . . .
H17 H 0.517629 1.225855 -0.184191 0.083 Uiso 1 1 calc R U . . .
HF H 0.599238 1.271058 -0.175331 0.083 Uiso 1 1 calc R U . . .
C02R C 0.5973(8) 0.9879(6) 0.3343(7) 0.070(4) Uani 1 1 d . . . . .
H18 H 0.585143 0.934724 0.343529 0.084 Uiso 1 1 calc R U . . .
HG H 0.558547 1.007071 0.370364 0.084 Uiso 1 1 calc R U . . .
C02S C 0.6328(8) 1.1769(7) -0.2045(7) 0.069(3) Uani 1 1 d . U . . .
H19 H 0.639404 1.201832 -0.257718 0.083 Uiso 1 1 calc R U . . .
C02T C 1.1539(8) 0.6860(6) -0.0725(6) 0.065(3) Uani 1 1 d . . . . .
H20 H 1.200629 0.663524 -0.095782 0.078 Uiso 1 1 calc R U . . .
C02U C 0.6073(8) 0.4002(7) 0.1290(6) 0.062(3) Uani 1 1 d . . . . .
H02P H 0.618630 0.398944 0.077403 0.074 Uiso 1 1 calc R U . . .
H02Q H 0.663431 0.407076 0.145490 0.074 Uiso 1 1 calc R U . . .
C02V C 0.5972(7) 1.1137(6) 0.2421(7) 0.057(3) Uani 1 1 d . . . . .
H21 H 0.585863 1.139574 0.192296 0.068 Uiso 1 1 calc R U . . .
HH H 0.558709 1.134480 0.277092 0.068 Uiso 1 1 calc R U . . .
C02W C 0.6924(8) 0.9989(6) 0.3434(6) 0.059(3) Uani 1 1 d . . . . .
H22 H 0.703405 0.972156 0.393664 0.071 Uiso 1 1 calc R U . . .
C02X C 0.6534(8) 1.1797(7) -0.0518(7) 0.071(3) Uani 1 1 d . U . . .
H23 H 0.677553 1.229524 -0.059148 0.085 Uiso 1 1 calc R U . . .
HI H 0.646948 1.155134 0.000870 0.085 Uiso 1 1 calc R U . . .
C031 C 0.4782(9) 0.3163(7) 0.1477(6) 0.067(3) Uani 1 1 d . . . . .
H03A H 0.488696 0.315047 0.096030 0.081 Uiso 1 1 calc R U . . .
H03B H 0.450999 0.269164 0.176420 0.081 Uiso 1 1 calc R U . . .
C033 C 0.5661(7) 0.3265(6) 0.1751(6) 0.054(3) Uani 1 1 d . . . . .
H033 H 0.606028 0.284979 0.170215 0.065 Uiso 1 1 calc R U . . .
C034 C 0.5968(9) 1.0998(8) -0.1931(7) 0.075(4) Uani 1 1 d . U . . .
H03C H 0.637193 1.071125 -0.219428 0.091 Uiso 1 1 calc R U . . .
H03D H 0.540207 1.102490 -0.211844 0.091 Uiso 1 1 calc R U . . .
C035 C 0.5246(9) 1.1036(8) -0.0681(7) 0.077(4) Uani 1 1 d . U . . .
H03E H 0.520036 1.077816 -0.015786 0.092 Uiso 1 1 calc R U . . .
H03F H 0.466191 1.105498 -0.083607 0.092 Uiso 1 1 calc R U . . .
C036 C 0.5610(10) 1.1855(9) -0.0810(8) 0.088(4) Uani 1 1 d . U . . .
H036 H 0.519654 1.215114 -0.055605 0.106 Uiso 1 1 calc R U . . .
C037 C 0.7133(8) 1.0823(6) 0.3298(5) 0.055(3) Uani 1 1 d . . . . .
H03G H 0.774922 1.088654 0.334885 0.067 Uiso 1 1 calc R U . . .
H03H H 0.676896 1.102768 0.366190 0.067 Uiso 1 1 calc R U . . .
C038 C 0.5860(8) 1.0629(7) -0.1117(6) 0.067(3) Uani 1 1 d . U . . .
H038 H 0.562815 1.012134 -0.103834 0.081 Uiso 1 1 calc R U . . .
C03B C 0.9413(5) 0.5701(6) -0.0912(5) 0.100(3) Uani 1 1 d G U . . .
H03I H 0.997911 0.586036 -0.113699 0.120 Uiso 1 1 calc R U . . .
C030 C 0.8779(7) 0.5585(6) -0.1339(4) 0.088(3) Uani 1 1 d G U . . .
H030 H 0.892047 0.566630 -0.184978 0.106 Uiso 1 1 calc R U . . .
C03D C 0.7933(6) 0.5347(6) -0.1003(5) 0.103(3) Uani 1 1 d G U . . .
H03J H 0.750843 0.526945 -0.128834 0.123 Uiso 1 1 calc R U . . .
C03E C 0.7721(5) 0.5226(6) -0.0239(5) 0.096(3) Uani 1 1 d G U . . .
H03K H 0.715500 0.506665 -0.001409 0.115 Uiso 1 1 calc R U . . .
C02Y C 0.8355(7) 0.5342(6) 0.0188(4) 0.081(3) Uani 1 1 d G U . . .
C03H C 0.9201(6) 0.5580(6) -0.0148(5) 0.097(3) Uani 1 1 d G U . . .
H03L H 0.962567 0.565756 0.013727 0.116 Uiso 1 1 calc R U . . .
C03F C 0.6595(7) 0.8842(6) 0.7212(6) 0.107(6) Uani 1 1 d G . . . .
H03P H 0.639889 0.911005 0.755792 0.129 Uiso 1 1 calc R U . . .
C039 C 0.7178(7) 0.8248(7) 0.7389(4) 0.092(5) Uani 1 1 d G . . . .
H039 H 0.737294 0.811931 0.785424 0.110 Uiso 1 1 calc R U . . .
C032 C 0.7471(6) 0.7847(5) 0.6872(7) 0.095(5) Uani 1 1 d G . . . .
C02Z C 0.7179(7) 0.8040(6) 0.6178(6) 0.095(5) Uani 1 1 d G . . . .
H24 H 0.737506 0.777121 0.583185 0.114 Uiso 1 1 calc R U . . .
C03C C 0.6596(7) 0.8633(7) 0.6000(5) 0.108(6) Uani 1 1 d G . . . .
H03Q H 0.640101 0.876194 0.553551 0.130 Uiso 1 1 calc R U . . .
C03A C 0.6303(6) 0.9034(5) 0.6517(8) 0.108(6) Uani 1 1 d G . . . .
H03R H 0.591292 0.943137 0.639853 0.130 Uiso 1 1 calc R U . . .
C03G C 0.8131(15) 0.7265(13) 0.7075(12) 0.156(9) Uani 1 1 d . U . . .
H03S H 0.783865 0.680361 0.734524 0.234 Uiso 1 1 calc R U . . .
H03T H 0.851126 0.741538 0.738055 0.234 Uiso 1 1 calc R U . . .
H03U H 0.847699 0.719478 0.663396 0.234 Uiso 1 1 calc R U . . .
C03I C 0.8148(14) 0.5237(12) 0.0935(11) 0.156(8) Uani 1 1 d . U . . .
H03M H 0.794046 0.570065 0.103827 0.233 Uiso 1 1 calc R U . . .
H03N H 0.866413 0.507551 0.117532 0.233 Uiso 1 1 calc R U . . .
H03O H 0.769263 0.486251 0.111866 0.233 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
Au01 Au01 2.5726(19) 2_666 ?
Au01 Cu03 2.798(2) . ?
Au01 Cu03 2.885(2) 2_666 ?
Au01 Cu04 2.8437(18) 2_666 ?
Au01 Cu04 2.973(2) . ?
Au01 Cu05 3.0161(17) 2_666 ?
Au01 Cu05 3.0951(18) . ?
Au01 P009 2.320(2) . ?
Au02 Au02 2.5752(19) 2_775 ?
Au02 Cu06 2.9356(19) 2_775 ?
Au02 Cu06 2.8841(16) . ?
Au02 Cu07 2.950(2) . ?
Au02 Cu07 2.8215(18) 2_775 ?
Au02 Cu08 2.965(2) 2_775 ?
Au02 Cu08 3.027(2) . ?
Au02 P00F 2.318(2) . ?
Cu03 Cu04 2.6248(18) 2_666 ?
Cu03 Cu05 2.6404(19) . ?
Cu03 S00A 2.207(2) 2_666 ?
Cu03 S00D 2.201(2) . ?
Cu04 Cu05 2.661(2) . ?
Cu04 S00A 2.198(3) . ?
Cu04 S00C 2.188(3) . ?
Cu05 S00C 2.175(3) . ?
Cu05 S00D 2.187(3) . ?
Cu06 Cu07 2.646(2) 2_775 ?
Cu06 Cu08 2.617(2) . ?
Cu06 S00B 2.189(3) . ?
Cu06 S00E 2.186(3) . ?
Cu07 Cu08 2.6385(18) . ?
Cu07 S00E 2.196(3) 2_775 ?
Cu07 S00G 2.188(3) . ?
Cu08 S00B 2.178(3) . ?
Cu08 S00G 2.178(3) . ?
P009 C00L 1.815(8) . ?
P009 C00I 1.798(4) . ?
P009 C010 1.816(4) . ?
S00A C00R 1.858(8) . ?
S00B C00U 1.855(8) . ?
S00C C012 1.854(8) . ?
S00D C00Q 1.859(7) . ?
S00E C01Q 1.859(7) . ?
P00F C00M 1.812(8) . ?
P00F C00P 1.831(9) . ?
P00F C018 1.823(7) . ?
S00G C01Y 1.856(10) . ?
C00J H00J 0.9300 . ?
C00J C00L 1.390(12) . ?
C00J C00O 1.401(12) . ?
C00K H00K 0.9300 . ?
C00K C00P 1.397(12) . ?
C00K C01F 1.388(12) . ?
C00L C00T 1.372(11) . ?
C00M C00X 1.393(12) . ?
C00M C01U 1.379(13) . ?
C00N H00A 0.9700 . ?
C00N H00B 0.9700 . ?
C00N C00R 1.518(11) . ?
C00N C01K 1.549(12) . ?
C00O H00O 0.9300 . ?
C00O C01N 1.388(13) . ?
C00P C014 1.382(12) . ?
C00Q C00V 1.542(11) . ?
C00Q C016 1.520(10) . ?
C00Q C01A 1.519(10) . ?
C00R C013 1.514(11) . ?
C00R C01M 1.535(10) . ?
C00T H00T 0.9300 . ?
C00T C02J 1.380(12) . ?
C00U C00Z 1.540(11) . ?
C00U C01B 1.543(12) . ?
C00U C01G 1.509(12) . ?
C00V H00C 0.9700 . ?
C00V H00D 0.9700 . ?
C00V C01E 1.520(12) . ?
C00W H00W 0.9300 . ?
C00W C01D 1.3900 . ?
C00W C019 1.3900 . ?
C01D H01D 0.9300 . ?
C01D C00H 1.3900 . ?
C00H H00H 0.9300 . ?
C00H C00I 1.3900 . ?
C00I C00S 1.3900 . ?
C00S H00S 0.9300 . ?
C00S C019 1.3900 . ?
C019 H019 0.9300 . ?
C00X H00X 0.9300 . ?
C00X C01X 1.353(14) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.343(12) . ?
C00Y C025 1.363(12) . ?
C00Z H00E 0.9700 . ?
C00Z H00F 0.9700 . ?
C00Z C02P 1.519(11) . ?
C011 H1 0.9700 . ?
C011 H 0.9700 . ?
C011 C015 1.544(11) . ?
C011 C01Q 1.548(11) . ?
C012 C01I 1.538(11) . ?
C012 C01T 1.531(11) . ?
C012 C021 1.518(12) . ?
C013 H01A 0.9700 . ?
C013 H01B 0.9700 . ?
C013 C01O 1.535(11) . ?
C014 H014 0.9300 . ?
C014 C02K 1.374(14) . ?
C015 H015 0.9800 . ?
C015 C022 1.533(13) . ?
C015 C026 1.519(13) . ?
C016 H01C 0.9700 . ?
C016 H01E 0.9700 . ?
C016 C027 1.551(11) . ?
C017 H01F 0.9700 . ?
C017 H01G 0.9700 . ?
C017 C01K 1.511(14) . ?
C017 C023 1.526(14) . ?
C018 C01V 1.386(12) . ?
C01A H01H 0.9700 . ?
C01A H01I 0.9700 . ?
C01A C02L 1.547(11) . ?
C01B H2 0.9700 . ?
C01B HA 0.9700 . ?
C01B C02W 1.525(12) . ?
C01E H01J 0.9800 . ?
C01E C01P 1.527(11) . ?
C01E C024 1.521(13) . ?
C01F H3 0.9300 . ?
C01F C01H 1.367(14) . ?
C01G H4 0.9700 . ?
C01G HB 0.9700 . ?
C01G C02O 1.527(13) . ?
C01H H5 0.9300 . ?
C01H C02K 1.385(16) . ?
C01I H01K 0.9700 . ?
C01I H01L 0.9700 . ?
C01I C02B 1.542(11) . ?
C01J H6 0.9700 . ?
C01J HC 0.9700 . ?
C01J C01Q 1.516(11) . ?
C01J C02E 1.544(11) . ?
C01K H01M 0.9800 . ?
C01K C01Z 1.520(13) . ?
C01L H7 0.9300 . ?
C01L C020 1.382(15) . ?
C01L C025 1.396(14) . ?
C01M H01N 0.9700 . ?
C01M H01O 0.9700 . ?
C01M C023 1.531(12) . ?
C01N H01P 0.9300 . ?
C01N C02J 1.372(14) . ?
C01O H01Q 0.9800 . ?
C01O C01W 1.516(12) . ?
C01O C01Z 1.545(12) . ?
C01P H01R 0.9700 . ?
C01P H01S 0.9700 . ?
C01P C027 1.537(12) . ?
C01Q C01R 1.528(11) . ?
C01R H8 0.9700 . ?
C01R HD 0.9700 . ?
C01R C02M 1.545(12) . ?
C01T H01T 0.9700 . ?
C01T H01U 0.9700 . ?
C01T C02N 1.528(13) . ?
C01U H9 0.9300 . ?
C01U C02I 1.388(14) . ?
C01V H10 0.9300 . ?
C01V C020 1.386(12) . ?
C01W H01V 0.9700 . ?
C01W H01W 0.9700 . ?
C01W C023 1.528(13) . ?
C01X H11 0.9300 . ?
C01X C02T 1.372(16) . ?
C01Y C02C 1.538(13) . ?
C01Y C02F 1.527(13) . ?
C01Y C02X 1.493(15) . ?
C01Z H01X 0.9700 . ?
C01Z H01Y 0.9700 . ?
C020 H020 0.9300 . ?
C021 H02A 0.9700 . ?
C021 H02B 0.9700 . ?
C021 C033 1.510(13) . ?
C022 H02R 0.9700 . ?
C022 H02S 0.9700 . ?
C022 C02E 1.500(13) . ?
C023 H023 0.9800 . ?
C024 H02C 0.9700 . ?
C024 H02D 0.9700 . ?
C024 C02L 1.524(14) . ?
C025 H025 0.9300 . ?
C026 H02T 0.9700 . ?
C026 H02U 0.9700 . ?
C026 C02M 1.520(14) . ?
C027 H027 0.9800 . ?
C027 C029 1.542(12) . ?
C028 H02V 0.9700 . ?
C028 H02W 0.9700 . ?
C028 C02E 1.529(13) . ?
C028 C02M 1.516(13) . ?
C029 H02E 0.9700 . ?
C029 H02F 0.9700 . ?
C029 C02L 1.503(13) . ?
C02A H02G 0.9300 . ?
C02A C02D 1.3900 . ?
C02A C02H 1.3900 . ?
C02D H02H 0.9300 . ?
C02D C01S 1.3900 . ?
C01S H01Z 0.9300 . ?
C01S C010 1.3900 . ?
C010 C01C 1.3900 . ?
C01C H01 0.9300 . ?
C01C C02H 1.3900 . ?
C02H H02I 0.9300 . ?
C02B H02J 0.9800 . ?
C02B C02G 1.550(14) . ?
C02B C02U 1.535(16) . ?
C02C H02X 0.9700 . ?
C02C H02Y 0.9700 . ?
C02C C02S 1.539(16) . ?
C02E H02Z 0.9800 . ?
C02F H02 0.9700 . ?
C02F HE 0.9700 . ?
C02F C038 1.556(15) . ?
C02G H02K 0.9700 . ?
C02G H02L 0.9700 . ?
C02G C02N 1.502(15) . ?
C02I H12 0.9300 . ?
C02I C02T 1.404(16) . ?
C02J H02M 0.9300 . ?
C02K H13 0.9300 . ?
C02L H02N 0.9800 . ?
C02M H14 0.9800 . ?
C02N H02O 0.9800 . ?
C02N C031 1.521(17) . ?
C02O H15 0.9800 . ?
C02O C02R 1.509(17) . ?
C02O C02V 1.563(13) . ?
C02P H16 0.9800 . ?
C02P C02V 1.540(14) . ?
C02P C037 1.545(14) . ?
C02Q H17 0.9700 . ?
C02Q HF 0.9700 . ?
C02Q C02S 1.445(16) . ?
C02Q C036 1.544(17) . ?
C02R H18 0.9700 . ?
C02R HG 0.9700 . ?
C02R C02W 1.509(17) . ?
C02S H19 0.9800 . ?
C02S C034 1.492(17) . ?
C02T H20 0.9300 . ?
C02U H02P 0.9700 . ?
C02U H02Q 0.9700 . ?
C02U C033 1.513(15) . ?
C02V H21 0.9700 . ?
C02V HH 0.9700 . ?
C02W H22 0.9800 . ?
C02W C037 1.528(14) . ?
C02X H23 0.9700 . ?
C02X HI 0.9700 . ?
C02X C036 1.570(18) . ?
C031 H03A 0.9700 . ?
C031 H03B 0.9700 . ?
C031 C033 1.531(15) . ?
C033 H033 0.9800 . ?
C034 H03C 0.9700 . ?
C034 H03D 0.9700 . ?
C034 C038 1.493(16) . ?
C035 H03E 0.9700 . ?
C035 H03F 0.9700 . ?
C035 C036 1.572(18) . ?
C035 C038 1.480(16) . ?
C036 H036 0.9800 . ?
C037 H03G 0.9700 . ?
C037 H03H 0.9700 . ?
C038 H038 0.9800 . ?
C03B H03I 0.9300 . ?
C03B C030 1.3900 . ?
C03B C03H 1.3900 . ?
C030 H030 0.9300 . ?
C030 C03D 1.3900 . ?
C03D H03J 0.9300 . ?
C03D C03E 1.3900 . ?
C03E H03K 0.9300 . ?
C03E C02Y 1.3900 . ?
C02Y C03H 1.3900 . ?
C02Y C03I 1.36(2) . ?
C03H H03L 0.9300 . ?
C03F H03P 0.9300 . ?
C03F C039 1.3900 . ?
C03F C03A 1.3900 . ?
C039 H039 0.9300 . ?
C039 C032 1.3900 . ?
C032 C02Z 1.3900 . ?
C032 C03G 1.46(2) . ?
C02Z H24 0.9300 . ?
C02Z C03C 1.3900 . ?
C03C H03Q 0.9300 . ?
C03C C03A 1.3900 . ?
C03A H03R 0.9300 . ?
C03G H03S 0.9600 . ?
C03G H03T 0.9600 . ?
C03G H03U 0.9600 . ?
C03I H03M 0.9600 . ?
C03I H03N 0.9600 . ?
C03I H03O 0.9600 . ?

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
Au01 Au01 Cu03 64.83(6) 2_666 . ?
Au01 Au01 Cu03 61.37(5) 2_666 2_666 ?
Au01 Au01 Cu04 61.19(5) 2_666 . ?
Au01 Au01 Cu04 66.37(5) 2_666 2_666 ?
Au01 Au01 Cu05 66.71(5) 2_666 2_666 ?
Au01 Au01 Cu05 63.52(5) 2_666 . ?
Cu03 Au01 Cu03 126.19(5) . 2_666 ?
Cu03 Au01 Cu04 100.05(6) . . ?
Cu03 Au01 Cu04 55.45(5) . 2_666 ?
Cu03 Au01 Cu04 53.21(4) 2_666 . ?
Cu03 Au01 Cu05 52.95(4) . . ?
Cu03 Au01 Cu05 104.80(6) . 2_666 ?
Cu03 Au01 Cu05 53.10(4) 2_666 2_666 ?
Cu03 Au01 Cu05 100.77(6) 2_666 . ?
Cu04 Au01 Cu03 101.10(5) 2_666 2_666 ?
Cu04 Au01 Cu04 127.56(4) 2_666 . ?
Cu04 Au01 Cu05 102.78(5) . 2_666 ?
Cu04 Au01 Cu05 103.94(5) 2_666 . ?
Cu04 Au01 Cu05 51.96(5) . . ?
Cu04 Au01 Cu05 53.91(5) 2_666 2_666 ?
Cu05 Au01 Cu05 130.23(4) 2_666 . ?
P009 Au01 Au01 177.70(5) . 2_666 ?
P009 Au01 Cu03 112.89(7) . . ?
P009 Au01 Cu03 120.92(7) . 2_666 ?
P009 Au01 Cu04 120.13(6) . . ?
P009 Au01 Cu04 112.28(7) . 2_666 ?
P009 Au01 Cu05 115.54(6) . . ?
P009 Au01 Cu05 114.20(6) . 2_666 ?
Au02 Au02 Cu06 64.77(5) 2_775 . ?
Au02 Au02 Cu06 62.72(5) 2_775 2_775 ?
Au02 Au02 Cu07 66.10(5) 2_775 2_775 ?
Au02 Au02 Cu07 60.96(5) 2_775 . ?
Au02 Au02 Cu08 65.81(6) 2_775 2_775 ?
Au02 Au02 Cu08 63.30(6) 2_775 . ?
Cu06 Au02 Cu06 127.48(4) . 2_775 ?
Cu06 Au02 Cu07 99.97(5) . . ?
Cu06 Au02 Cu07 53.42(5) 2_775 . ?
Cu06 Au02 Cu08 101.79(6) 2_775 . ?
Cu06 Au02 Cu08 52.65(5) 2_775 2_775 ?
Cu06 Au02 Cu08 52.48(4) . . ?
Cu06 Au02 Cu08 104.57(5) . 2_775 ?
Cu07 Au02 Cu06 101.82(5) 2_775 2_775 ?
Cu07 Au02 Cu06 55.24(5) 2_775 . ?
Cu07 Au02 Cu07 127.06(5) 2_775 . ?
Cu07 Au02 Cu08 101.65(6) . 2_775 ?
Cu07 Au02 Cu08 52.37(5) . . ?
Cu07 Au02 Cu08 54.19(4) 2_775 2_775 ?
Cu07 Au02 Cu08 103.20(5) 2_775 . ?
Cu08 Au02 Cu08 129.11(5) 2_775 . ?
P00F Au02 Au02 177.11(5) . 2_775 ?
P00F Au02 Cu06 114.44(7) . 2_775 ?
P00F Au02 Cu06 118.07(6) . . ?
P00F Au02 Cu07 118.09(7) . . ?
P00F Au02 Cu07 114.78(7) . 2_775 ?
P00F Au02 Cu08 112.26(8) . 2_775 ?
P00F Au02 Cu08 118.60(7) . . ?
Au01 Cu03 Au01 53.81(5) . 2_666 ?
Cu04 Cu03 Au01 63.16(5) 2_666 . ?
Cu04 Cu03 Au01 65.11(5) 2_666 2_666 ?
Cu04 Cu03 Cu05 125.47(6) 2_666 . ?
Cu05 Cu03 Au01 66.00(5) . 2_666 ?
Cu05 Cu03 Au01 69.31(5) . . ?
S00A Cu03 Au01 114.42(8) 2_666 . ?
S00A Cu03 Au01 84.64(8) 2_666 2_666 ?
S00A Cu03 Cu04 53.26(7) 2_666 2_666 ?
S00A Cu03 Cu05 140.67(8) 2_666 . ?
S00D Cu03 Au01 117.06(8) . 2_666 ?
S00D Cu03 Au01 89.60(8) . . ?
S00D Cu03 Cu04 145.32(8) . 2_666 ?
S00D Cu03 Cu05 52.75(7) . . ?
S00D Cu03 S00A 154.96(9) . 2_666 ?
Au01 Cu04 Au01 52.44(4) 2_666 . ?
Cu03 Cu04 Au01 61.39(5) 2_666 2_666 ?
Cu03 Cu04 Au01 61.67(5) 2_666 . ?
Cu03 Cu04 Cu05 121.36(6) 2_666 . ?
Cu05 Cu04 Au01 66.36(5) . 2_666 ?
Cu05 Cu04 Au01 66.38(5) . . ?
S00A Cu04 Au01 113.02(7) . 2_666 ?
S00A Cu04 Au01 82.68(8) . . ?
S00A Cu04 Cu03 53.58(7) . 2_666 ?
S00A Cu04 Cu05 141.10(8) . . ?
S00C Cu04 Au01 85.48(8) . 2_666 ?
S00C Cu04 Au01 116.03(8) . . ?
S00C Cu04 Cu03 140.25(8) . 2_666 ?
S00C Cu04 Cu05 52.20(8) . . ?
S00C Cu04 S00A 159.97(9) . . ?
Au01 Cu05 Au01 49.77(4) 2_666 . ?
Cu03 Cu05 Au01 57.74(5) . . ?
Cu03 Cu05 Au01 60.90(5) . 2_666 ?
Cu03 Cu05 Cu04 113.13(6) . . ?
Cu04 Cu05 Au01 59.73(5) . 2_666 ?
Cu04 Cu05 Au01 61.66(5) . . ?
S00C Cu05 Au01 111.93(8) . . ?
S00C Cu05 Au01 81.52(7) . 2_666 ?
S00C Cu05 Cu03 138.14(8) . . ?
S00C Cu05 Cu04 52.65(7) . . ?
S00C Cu05 S00D 164.82(9) . . ?
S00D Cu05 Au01 82.47(8) . . ?
S00D Cu05 Au01 112.59(7) . 2_666 ?
S00D Cu05 Cu03 53.26(7) . . ?
S00D Cu05 Cu04 138.70(8) . . ?
Au02 Cu06 Au02 52.52(4) . 2_775 ?
Cu07 Cu06 Au02 63.58(5) 2_775 2_775 ?
Cu07 Cu06 Au02 61.18(5) 2_775 . ?
Cu08 Cu06 Au02 66.57(5) . . ?
Cu08 Cu06 Au02 64.25(5) . 2_775 ?
Cu08 Cu06 Cu07 121.24(6) . 2_775 ?
S00B Cu06 Au02 84.08(7) . . ?
S00B Cu06 Au02 114.17(8) . 2_775 ?
S00B Cu06 Cu07 138.20(8) . 2_775 ?
S00B Cu06 Cu08 52.99(7) . . ?
S00E Cu06 Au02 111.92(8) . . ?
S00E Cu06 Au02 82.78(8) . 2_775 ?
S00E Cu06 Cu07 53.04(7) . 2_775 ?
S00E Cu06 Cu08 139.57(8) . . ?
S00E Cu06 S00B 162.18(9) . . ?
Au02 Cu07 Au02 52.93(5) 2_775 . ?
Cu06 Cu07 Au02 63.58(5) 2_775 2_775 ?
Cu06 Cu07 Au02 63.00(6) 2_775 . ?
Cu08 Cu07 Au02 65.31(5) . . ?
Cu08 Cu07 Au02 65.67(5) . 2_775 ?
Cu08 Cu07 Cu06 122.25(6) . 2_775 ?
S00E Cu07 Au02 82.26(7) 2_775 . ?
S00E Cu07 Au02 113.87(8) 2_775 2_775 ?
S00E Cu07 Cu06 52.67(7) 2_775 2_775 ?
S00E Cu07 Cu08 139.35(8) 2_775 . ?
S00G Cu07 Au02 115.44(7) . . ?
S00G Cu07 Au02 84.57(8) . 2_775 ?
S00G Cu07 Cu06 141.29(8) . 2_775 ?
S00G Cu07 Cu08 52.65(7) . . ?
S00G Cu07 S00E 160.52(9) . 2_775 ?
Au02 Cu08 Au02 50.89(5) 2_775 . ?
Cu06 Cu08 Au02 60.95(5) . . ?
Cu06 Cu08 Au02 63.10(6) . 2_775 ?
Cu06 Cu08 Cu07 116.51(7) . . ?
Cu07 Cu08 Au02 62.32(5) . . ?
Cu07 Cu08 Au02 60.14(5) . 2_775 ?
S00B Cu08 Au02 80.85(8) . . ?
S00B Cu08 Au02 113.46(8) . 2_775 ?
S00B Cu08 Cu06 53.39(7) . . ?
S00B Cu08 Cu07 136.84(8) . . ?
S00B Cu08 S00G 164.75(10) . . ?
S00G Cu08 Au02 112.92(8) . . ?
S00G Cu08 Au02 81.30(8) . 2_775 ?
S00G Cu08 Cu06 138.31(9) . . ?
S00G Cu08 Cu07 53.00(7) . . ?
C00L P009 Au01 115.2(3) . . ?
C00L P009 C010 104.4(3) . . ?
C00I P009 Au01 112.36(17) . . ?
C00I P009 C00L 104.2(3) . . ?
C00I P009 C010 106.1(2) . . ?
C010 P009 Au01 113.7(2) . . ?
Cu04 S00A Cu03 73.15(8) . 2_666 ?
C00R S00A Cu03 107.7(3) . 2_666 ?
C00R S00A Cu04 106.9(3) . . ?
Cu08 S00B Cu06 73.62(9) . . ?
C00U S00B Cu06 108.3(3) . . ?
C00U S00B Cu08 110.5(3) . . ?
Cu05 S00C Cu04 75.16(9) . . ?
C012 S00C Cu04 108.6(3) . . ?
C012 S00C Cu05 110.2(3) . . ?
Cu05 S00D Cu03 73.99(8) . . ?
C00Q S00D Cu03 107.1(2) . . ?
C00Q S00D Cu05 107.7(3) . . ?
Cu06 S00E Cu07 74.29(9) . 2_775 ?
C01Q S00E Cu06 110.2(3) . . ?
C01Q S00E Cu07 109.3(3) . 2_775 ?
C00M P00F Au02 111.8(3) . . ?
C00M P00F C00P 105.7(4) . . ?
C00M P00F C018 104.8(4) . . ?
C00P P00F Au02 112.3(3) . . ?
C018 P00F Au02 117.9(3) . . ?
C018 P00F C00P 103.3(4) . . ?
Cu08 S00G Cu07 74.35(9) . . ?
C01Y S00G Cu07 105.5(3) . . ?
C01Y S00G Cu08 108.4(3) . . ?
C00L C00J H00J 120.1 . . ?
C00L C00J C00O 119.9(8) . . ?
C00O C00J H00J 120.1 . . ?
C00P C00K H00K 120.0 . . ?
C01F C00K H00K 120.0 . . ?
C01F C00K C00P 120.0(9) . . ?
C00J C00L P009 119.6(6) . . ?
C00T C00L P009 119.8(6) . . ?
C00T C00L C00J 120.3(8) . . ?
C00X C00M P00F 118.7(7) . . ?
C01U C00M P00F 122.2(7) . . ?
C01U C00M C00X 118.5(9) . . ?
H00A C00N H00B 108.3 . . ?
C00R C00N H00A 109.9 . . ?
C00R C00N H00B 109.9 . . ?
C00R C00N C01K 108.8(7) . . ?
C01K C00N H00A 109.9 . . ?
C01K C00N H00B 109.9 . . ?
C00J C00O H00O 120.5 . . ?
C01N C00O C00J 119.1(8) . . ?
C01N C00O H00O 120.5 . . ?
C00K C00P P00F 118.9(6) . . ?
C014 C00P P00F 121.2(7) . . ?
C014 C00P C00K 119.9(8) . . ?
C00V C00Q S00D 108.0(5) . . ?
C016 C00Q S00D 108.3(5) . . ?
C016 C00Q C00V 108.7(6) . . ?
C01A C00Q S00D 112.0(5) . . ?
C01A C00Q C00V 109.6(7) . . ?
C01A C00Q C016 110.2(7) . . ?
C00N C00R S00A 107.1(6) . . ?
C00N C00R C01M 109.9(7) . . ?
C013 C00R S00A 113.4(5) . . ?
C013 C00R C00N 110.1(7) . . ?
C013 C00R C01M 108.7(7) . . ?
C01M C00R S00A 107.6(5) . . ?
C00L C00T H00T 120.3 . . ?
C00L C00T C02J 119.4(8) . . ?
C02J C00T H00T 120.3 . . ?
C00Z C00U S00B 111.9(6) . . ?
C00Z C00U C01B 108.5(7) . . ?
C01B C00U S00B 107.6(6) . . ?
C01G C00U S00B 108.5(6) . . ?
C01G C00U C00Z 109.5(7) . . ?
C01G C00U C01B 110.8(8) . . ?
C00Q C00V H00C 109.8 . . ?
C00Q C00V H00D 109.8 . . ?
H00C C00V H00D 108.2 . . ?
C01E C00V C00Q 109.6(7) . . ?
C01E C00V H00C 109.8 . . ?
C01E C00V H00D 109.8 . . ?
C01D C00W H00W 120.0 . . ?
C01D C00W C019 120.0 . . ?
C019 C00W H00W 120.0 . . ?
C00W C01D H01D 120.0 . . ?
C00W C01D C00H 120.0 . . ?
C00H C01D H01D 120.0 . . ?
C01D C00H H00H 120.0 . . ?
C01D C00H C00I 120.0 . . ?
C00I C00H H00H 120.0 . . ?
C00H C00I P009 117.9(3) . . ?
C00S C00I P009 121.9(3) . . ?
C00S C00I C00H 120.0 . . ?
C00I C00S H00S 120.0 . . ?
C00I C00S C019 120.0 . . ?
C019 C00S H00S 120.0 . . ?
C00W C019 H019 120.0 . . ?
C00S C019 C00W 120.0 . . ?
C00S C019 H019 120.0 . . ?
C00M C00X H00X 119.4 . . ?
C01X C00X C00M 121.2(10) . . ?
C01X C00X H00X 119.4 . . ?
C018 C00Y H00Y 120.8 . . ?
C018 C00Y C025 118.4(8) . . ?
C025 C00Y H00Y 120.8 . . ?
C00U C00Z H00E 109.7 . . ?
C00U C00Z H00F 109.7 . . ?
H00E C00Z H00F 108.2 . . ?
C02P C00Z C00U 109.8(7) . . ?
C02P C00Z H00E 109.7 . . ?
C02P C00Z H00F 109.7 . . ?
H1 C011 H 108.5 . . ?
C015 C011 H1 110.2 . . ?
C015 C011 H 110.2 . . ?
C015 C011 C01Q 107.6(6) . . ?
C01Q C011 H1 110.2 . . ?
C01Q C011 H 110.2 . . ?
C01I C012 S00C 111.9(5) . . ?
C01T C012 S00C 107.8(6) . . ?
C01T C012 C01I 108.8(7) . . ?
C021 C012 S00C 109.2(6) . . ?
C021 C012 C01I 110.0(7) . . ?
C021 C012 C01T 109.0(7) . . ?
C00R C013 H01A 109.5 . . ?
C00R C013 H01B 109.5 . . ?
C00R C013 C01O 110.9(6) . . ?
H01A C013 H01B 108.1 . . ?
C01O C013 H01A 109.5 . . ?
C01O C013 H01B 109.5 . . ?
C00P C014 H014 120.2 . . ?
C02K C014 C00P 119.6(9) . . ?
C02K C014 H014 120.2 . . ?
C011 C015 H015 109.4 . . ?
C022 C015 C011 110.0(7) . . ?
C022 C015 H015 109.4 . . ?
C026 C015 C011 109.4(8) . . ?
C026 C015 H015 109.4 . . ?
C026 C015 C022 109.2(8) . . ?
C00Q C016 H01C 109.8 . . ?
C00Q C016 H01E 109.8 . . ?
C00Q C016 C027 109.6(6) . . ?
H01C C016 H01E 108.2 . . ?
C027 C016 H01C 109.8 . . ?
C027 C016 H01E 109.8 . . ?
H01F C017 H01G 108.3 . . ?
C01K C017 H01F 109.8 . . ?
C01K C017 H01G 109.8 . . ?
C01K C017 C023 109.3(7) . . ?
C023 C017 H01F 109.8 . . ?
C023 C017 H01G 109.8 . . ?
C00Y C018 P00F 118.1(6) . . ?
C00Y C018 C01V 122.1(7) . . ?
C01V C018 P00F 119.6(7) . . ?
C00Q C01A H01H 109.8 . . ?
C00Q C01A H01I 109.8 . . ?
C00Q C01A C02L 109.5(6) . . ?
H01H C01A H01I 108.2 . . ?
C02L C01A H01H 109.8 . . ?
C02L C01A H01I 109.8 . . ?
C00U C01B H2 109.8 . . ?
C00U C01B HA 109.8 . . ?
H2 C01B HA 108.2 . . ?
C02W C01B C00U 109.5(8) . . ?
C02W C01B H2 109.8 . . ?
C02W C01B HA 109.8 . . ?
C00V C01E H01J 109.1 . . ?
C00V C01E C01P 109.3(7) . . ?
C00V C01E C024 109.9(7) . . ?
C01P C01E H01J 109.1 . . ?
C024 C01E H01J 109.1 . . ?
C024 C01E C01P 110.2(8) . . ?
C00K C01F H3 120.3 . . ?
C01H C01F C00K 119.4(10) . . ?
C01H C01F H3 120.3 . . ?
C00U C01G H4 110.0 . . ?
C00U C01G HB 110.0 . . ?
C00U C01G C02O 108.6(8) . . ?
H4 C01G HB 108.3 . . ?
C02O C01G H4 110.0 . . ?
C02O C01G HB 110.0 . . ?
C01F C01H H5 119.6 . . ?
C01F C01H C02K 120.7(9) . . ?
C02K C01H H5 119.6 . . ?
C012 C01I H01K 110.0 . . ?
C012 C01I H01L 110.0 . . ?
C012 C01I C02B 108.7(7) . . ?
H01K C01I H01L 108.3 . . ?
C02B C01I H01K 110.0 . . ?
C02B C01I H01L 110.0 . . ?
H6 C01J HC 108.3 . . ?
C01Q C01J H6 109.8 . . ?
C01Q C01J HC 109.8 . . ?
C01Q C01J C02E 109.3(7) . . ?
C02E C01J H6 109.8 . . ?
C02E C01J HC 109.8 . . ?
C00N C01K H01M 109.2 . . ?
C017 C01K C00N 110.2(8) . . ?
C017 C01K H01M 109.2 . . ?
C017 C01K C01Z 109.4(9) . . ?
C01Z C01K C00N 109.6(8) . . ?
C01Z C01K H01M 109.2 . . ?
C020 C01L H7 120.3 . . ?
C020 C01L C025 119.4(8) . . ?
C025 C01L H7 120.3 . . ?
C00R C01M H01N 110.0 . . ?
C00R C01M H01O 110.0 . . ?
H01N C01M H01O 108.3 . . ?
C023 C01M C00R 108.6(7) . . ?
C023 C01M H01N 110.0 . . ?
C023 C01M H01O 110.0 . . ?
C00O C01N H01P 120.0 . . ?
C02J C01N C00O 119.9(8) . . ?
C02J C01N H01P 120.0 . . ?
C013 C01O H01Q 110.1 . . ?
C013 C01O C01Z 108.8(7) . . ?
C01W C01O C013 108.1(7) . . ?
C01W C01O H01Q 110.1 . . ?
C01W C01O C01Z 109.5(7) . . ?
C01Z C01O H01Q 110.1 . . ?
C01E C01P H01R 109.8 . . ?
C01E C01P H01S 109.8 . . ?
C01E C01P C027 109.3(7) . . ?
H01R C01P H01S 108.3 . . ?
C027 C01P H01R 109.8 . . ?
C027 C01P H01S 109.8 . . ?
C011 C01Q S00E 111.6(5) . . ?
C01J C01Q S00E 107.6(5) . . ?
C01J C01Q C011 110.7(7) . . ?
C01J C01Q C01R 109.6(6) . . ?
C01R C01Q S00E 108.1(6) . . ?
C01R C01Q C011 109.3(7) . . ?
C01Q C01R H8 109.8 . . ?
C01Q C01R HD 109.8 . . ?
C01Q C01R C02M 109.2(7) . . ?
H8 C01R HD 108.3 . . ?
C02M C01R H8 109.8 . . ?
C02M C01R HD 109.8 . . ?
C012 C01T H01T 109.8 . . ?
C012 C01T H01U 109.8 . . ?
H01T C01T H01U 108.3 . . ?
C02N C01T C012 109.3(8) . . ?
C02N C01T H01T 109.8 . . ?
C02N C01T H01U 109.8 . . ?
C00M C01U H9 119.5 . . ?
C00M C01U C02I 121.1(9) . . ?
C02I C01U H9 119.5 . . ?
C018 C01V H10 120.0 . . ?
C018 C01V C020 120.0(10) . . ?
C020 C01V H10 120.0 . . ?
C01O C01W H01V 109.7 . . ?
C01O C01W H01W 109.7 . . ?
C01O C01W C023 109.7(8) . . ?
H01V C01W H01W 108.2 . . ?
C023 C01W H01V 109.7 . . ?
C023 C01W H01W 109.7 . . ?
C00X C01X H11 119.7 . . ?
C00X C01X C02T 120.7(9) . . ?
C02T C01X H11 119.7 . . ?
C02C C01Y S00G 105.6(7) . . ?
C02F C01Y S00G 113.5(7) . . ?
C02F C01Y C02C 107.5(8) . . ?
C02X C01Y S00G 109.3(8) . . ?
C02X C01Y C02C 109.1(9) . . ?
C02X C01Y C02F 111.6(9) . . ?
C01K C01Z C01O 109.5(7) . . ?
C01K C01Z H01X 109.8 . . ?
C01K C01Z H01Y 109.8 . . ?
C01O C01Z H01X 109.8 . . ?
C01O C01Z H01Y 109.8 . . ?
H01X C01Z H01Y 108.2 . . ?
C01L C020 C01V 118.4(9) . . ?
C01L C020 H020 120.8 . . ?
C01V C020 H020 120.8 . . ?
C012 C021 H02A 109.4 . . ?
C012 C021 H02B 109.4 . . ?
H02A C021 H02B 108.0 . . ?
C033 C021 C012 111.2(8) . . ?
C033 C021 H02A 109.4 . . ?
C033 C021 H02B 109.4 . . ?
C015 C022 H02R 109.7 . . ?
C015 C022 H02S 109.7 . . ?
H02R C022 H02S 108.2 . . ?
C02E C022 C015 110.0(8) . . ?
C02E C022 H02R 109.7 . . ?
C02E C022 H02S 109.7 . . ?
C017 C023 C01M 110.2(8) . . ?
C017 C023 C01W 109.6(8) . . ?
C017 C023 H023 109.2 . . ?
C01M C023 H023 109.2 . . ?
C01W C023 C01M 109.5(7) . . ?
C01W C023 H023 109.2 . . ?
C01E C024 H02C 109.8 . . ?
C01E C024 H02D 109.8 . . ?
C01E C024 C02L 109.5(8) . . ?
H02C C024 H02D 108.2 . . ?
C02L C024 H02C 109.8 . . ?
C02L C024 H02D 109.8 . . ?
C00Y C025 C01L 121.6(10) . . ?
C00Y C025 H025 119.2 . . ?
C01L C025 H025 119.2 . . ?
C015 C026 H02T 109.7 . . ?
C015 C026 H02U 109.7 . . ?
C015 C026 C02M 110.0(7) . . ?
H02T C026 H02U 108.2 . . ?
C02M C026 H02T 109.7 . . ?
C02M C026 H02U 109.7 . . ?
C016 C027 H027 110.2 . . ?
C01P C027 C016 109.0(7) . . ?
C01P C027 H027 110.2 . . ?
C01P C027 C029 108.4(8) . . ?
C029 C027 C016 108.7(7) . . ?
C029 C027 H027 110.2 . . ?
H02V C028 H02W 108.3 . . ?
C02E C028 H02V 109.8 . . ?
C02E C028 H02W 109.8 . . ?
C02M C028 H02V 109.8 . . ?
C02M C028 H02W 109.8 . . ?
C02M C028 C02E 109.2(7) . . ?
C027 C029 H02E 109.4 . . ?
C027 C029 H02F 109.4 . . ?
H02E C029 H02F 108.0 . . ?
C02L C029 C027 111.1(8) . . ?
C02L C029 H02E 109.4 . . ?
C02L C029 H02F 109.4 . . ?
C02D C02A H02G 120.0 . . ?
C02D C02A C02H 120.0 . . ?
C02H C02A H02G 120.0 . . ?
C02A C02D H02H 120.0 . . ?
C01S C02D C02A 120.0 . . ?
C01S C02D H02H 120.0 . . ?
C02D C01S H01Z 120.0 . . ?
C02D C01S C010 120.0 . . ?
C010 C01S H01Z 120.0 . . ?
C01S C010 P009 119.7(3) . . ?
C01C C010 P009 120.0(3) . . ?
C01C C010 C01S 120.0 . . ?
C010 C01C H01 120.0 . . ?
C010 C01C C02H 120.0 . . ?
C02H C01C H01 120.0 . . ?
C02A C02H H02I 120.0 . . ?
C01C C02H C02A 120.0 . . ?
C01C C02H H02I 120.0 . . ?
C01I C02B H02J 109.9 . . ?
C01I C02B C02G 109.0(8) . . ?
C02G C02B H02J 109.9 . . ?
C02U C02B C01I 108.9(8) . . ?
C02U C02B H02J 109.9 . . ?
C02U C02B C02G 109.1(9) . . ?
C01Y C02C H02X 109.8 . . ?
C01Y C02C H02Y 109.8 . . ?
C01Y C02C C02S 109.2(9) . . ?
H02X C02C H02Y 108.3 . . ?
C02S C02C H02X 109.8 . . ?
C02S C02C H02Y 109.8 . . ?
C01J C02E H02Z 109.4 . . ?
C022 C02E C01J 109.8(7) . . ?
C022 C02E C028 110.4(8) . . ?
C022 C02E H02Z 109.4 . . ?
C028 C02E C01J 108.4(8) . . ?
C028 C02E H02Z 109.4 . . ?
C01Y C02F H02 109.8 . . ?
C01Y C02F HE 109.8 . . ?
C01Y C02F C038 109.3(9) . . ?
H02 C02F HE 108.3 . . ?
C038 C02F H02 109.8 . . ?
C038 C02F HE 109.8 . . ?
C02B C02G H02K 109.9 . . ?
C02B C02G H02L 109.9 . . ?
H02K C02G H02L 108.3 . . ?
C02N C02G C02B 109.1(9) . . ?
C02N C02G H02K 109.9 . . ?
C02N C02G H02L 109.9 . . ?
C01U C02I H12 120.6 . . ?
C01U C02I C02T 118.8(10) . . ?
C02T C02I H12 120.6 . . ?
C00T C02J H02M 119.4 . . ?
C01N C02J C00T 121.3(9) . . ?
C01N C02J H02M 119.4 . . ?
C014 C02K C01H 120.4(9) . . ?
C014 C02K H13 119.8 . . ?
C01H C02K H13 119.8 . . ?
C01A C02L H02N 109.7 . . ?
C024 C02L C01A 109.4(8) . . ?
C024 C02L H02N 109.7 . . ?
C029 C02L C01A 108.9(7) . . ?
C029 C02L C024 109.5(8) . . ?
C029 C02L H02N 109.7 . . ?
C01R C02M H14 109.5 . . ?
C026 C02M C01R 108.4(7) . . ?
C026 C02M H14 109.5 . . ?
C028 C02M C01R 109.2(7) . . ?
C028 C02M C026 110.7(9) . . ?
C028 C02M H14 109.5 . . ?
C01T C02N H02O 108.9 . . ?
C02G C02N C01T 109.0(9) . . ?
C02G C02N H02O 108.9 . . ?
C02G C02N C031 110.8(10) . . ?
C031 C02N C01T 110.3(9) . . ?
C031 C02N H02O 108.9 . . ?
C01G C02O H15 109.3 . . ?
C01G C02O C02V 108.1(9) . . ?
C02R C02O C01G 111.0(9) . . ?
C02R C02O H15 109.3 . . ?
C02R C02O C02V 109.7(10) . . ?
C02V C02O H15 109.3 . . ?
C00Z C02P H16 109.5 . . ?
C00Z C02P C02V 108.8(8) . . ?
C00Z C02P C037 109.2(8) . . ?
C02V C02P H16 109.5 . . ?
C02V C02P C037 110.2(9) . . ?
C037 C02P H16 109.5 . . ?
H17 C02Q HF 107.9 . . ?
C02S C02Q H17 109.2 . . ?
C02S C02Q HF 109.2 . . ?
C02S C02Q C036 111.8(12) . . ?
C036 C02Q H17 109.2 . . ?
C036 C02Q HF 109.2 . . ?
C02O C02R H18 109.5 . . ?
C02O C02R HG 109.5 . . ?
C02O C02R C02W 110.9(9) . . ?
H18 C02R HG 108.1 . . ?
C02W C02R H18 109.5 . . ?
C02W C02R HG 109.5 . . ?
C02C C02S H19 108.7 . . ?
C02Q C02S C02C 107.1(10) . . ?
C02Q C02S H19 108.7 . . ?
C02Q C02S C034 111.6(11) . . ?
C034 C02S C02C 112.0(11) . . ?
C034 C02S H19 108.7 . . ?
C01X C02T C02I 119.8(10) . . ?
C01X C02T H20 120.1 . . ?
C02I C02T H20 120.1 . . ?
C02B C02U H02P 109.4 . . ?
C02B C02U H02Q 109.4 . . ?
H02P C02U H02Q 108.0 . . ?
C033 C02U C02B 111.0(9) . . ?
C033 C02U H02P 109.4 . . ?
C033 C02U H02Q 109.4 . . ?
C02O C02V H21 110.0 . . ?
C02O C02V HH 110.0 . . ?
C02P C02V C02O 108.4(8) . . ?
C02P C02V H21 110.0 . . ?
C02P C02V HH 110.0 . . ?
H21 C02V HH 108.4 . . ?
C01B C02W H22 109.5 . . ?
C01B C02W C037 109.3(8) . . ?
C02R C02W C01B 108.2(9) . . ?
C02R C02W H22 109.5 . . ?
C02R C02W C037 110.7(10) . . ?
C037 C02W H22 109.5 . . ?
C01Y C02X H23 109.9 . . ?
C01Y C02X HI 109.9 . . ?
C01Y C02X C036 108.8(10) . . ?
H23 C02X HI 108.3 . . ?
C036 C02X H23 109.9 . . ?
C036 C02X HI 109.9 . . ?
C02N C031 H03A 109.8 . . ?
C02N C031 H03B 109.8 . . ?
C02N C031 C033 109.5(8) . . ?
H03A C031 H03B 108.2 . . ?
C033 C031 H03A 109.8 . . ?
C033 C031 H03B 109.8 . . ?
C021 C033 C02U 109.2(8) . . ?
C021 C033 C031 108.9(9) . . ?
C021 C033 H033 110.0 . . ?
C02U C033 C031 108.6(10) . . ?
C02U C033 H033 110.0 . . ?
C031 C033 H033 110.0 . . ?
C02S C034 H03C 110.1 . . ?
C02S C034 H03D 110.1 . . ?
C02S C034 C038 108.0(11) . . ?
H03C C034 H03D 108.4 . . ?
C038 C034 H03C 110.1 . . ?
C038 C034 H03D 110.1 . . ?
H03E C035 H03F 108.3 . . ?
C036 C035 H03E 109.9 . . ?
C036 C035 H03F 109.9 . . ?
C038 C035 H03E 109.9 . . ?
C038 C035 H03F 109.9 . . ?
C038 C035 C036 108.8(11) . . ?
C02Q C036 C02X 108.5(11) . . ?
C02Q C036 C035 107.5(11) . . ?
C02Q C036 H036 110.9 . . ?
C02X C036 C035 108.1(12) . . ?
C02X C036 H036 110.9 . . ?
C035 C036 H036 110.9 . . ?
C02P C037 H03G 109.9 . . ?
C02P C037 H03H 109.9 . . ?
C02W C037 C02P 109.1(8) . . ?
C02W C037 H03G 109.9 . . ?
C02W C037 H03H 109.9 . . ?
H03G C037 H03H 108.3 . . ?
C02F C038 H038 108.5 . . ?
C034 C038 C02F 108.9(10) . . ?
C034 C038 H038 108.5 . . ?
C035 C038 C02F 109.5(10) . . ?
C035 C038 C034 112.9(11) . . ?
C035 C038 H038 108.5 . . ?
C030 C03B H03I 120.0 . . ?
C030 C03B C03H 120.0 . . ?
C03H C03B H03I 120.0 . . ?
C03B C030 H030 120.0 . . ?
C03D C030 C03B 120.0 . . ?
C03D C030 H030 120.0 . . ?
C030 C03D H03J 120.0 . . ?
C030 C03D C03E 120.0 . . ?
C03E C03D H03J 120.0 . . ?
C03D C03E H03K 120.0 . . ?
C02Y C03E C03D 120.0 . . ?
C02Y C03E H03K 120.0 . . ?
C03E C02Y C03H 120.0 . . ?
C03I C02Y C03E 120.3(12) . . ?
C03I C02Y C03H 119.7(12) . . ?
C03B C03H H03L 120.0 . . ?
C02Y C03H C03B 120.0 . . ?
C02Y C03H H03L 120.0 . . ?
C039 C03F H03P 120.0 . . ?
C039 C03F C03A 120.0 . . ?
C03A C03F H03P 120.0 . . ?
C03F C039 H039 120.0 . . ?
C032 C039 C03F 120.0 . . ?
C032 C039 H039 120.0 . . ?
C039 C032 C03G 117.1(12) . . ?
C02Z C032 C039 120.0 . . ?
C02Z C032 C03G 122.7(12) . . ?
C032 C02Z H24 120.0 . . ?
C032 C02Z C03C 120.0 . . ?
C03C C02Z H24 120.0 . . ?
C02Z C03C H03Q 120.0 . . ?
C03A C03C C02Z 120.0 . . ?
C03A C03C H03Q 120.0 . . ?
C03F C03A H03R 120.0 . . ?
C03C C03A C03F 120.0 . . ?
C03C C03A H03R 120.0 . . ?
C032 C03G H03S 109.5 . . ?
C032 C03G H03T 109.5 . . ?
C032 C03G H03U 109.5 . . ?
H03S C03G H03T 109.5 . . ?
H03S C03G H03U 109.5 . . ?
H03T C03G H03U 109.5 . . ?
C02Y C03I H03M 109.5 . . ?
C02Y C03I H03N 109.5 . . ?
C02Y C03I H03O 109.5 . . ?
H03M C03I H03N 109.5 . . ?
H03M C03I H03O 109.5 . . ?
H03N C03I H03O 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 P009 C00L C00J 18.8(7) . . . . ?
Au01 P009 C00L C00T -166.7(5) . . . . ?
Au01 P009 C00I C00H -178.0(2) . . . . ?
Au01 P009 C00I C00S -2.8(3) . . . . ?
Au01 P009 C010 C01S 82.5(3) . . . . ?
Au01 P009 C010 C01C -91.6(3) . . . . ?
Au02 P00F C00M C00X -61.5(8) . . . . ?
Au02 P00F C00M C01U 110.1(8) . . . . ?
Au02 P00F C00P C00K -25.8(7) . . . . ?
Au02 P00F C00P C014 155.5(6) . . . . ?
Au02 P00F C018 C00Y 174.3(5) . . . . ?
Au02 P00F C018 C01V -0.3(8) . . . . ?
Cu03 S00A C00R C00N 153.5(5) 2_666 . . . ?
Cu03 S00A C00R C013 31.8(6) 2_666 . . . ?
Cu03 S00A C00R C01M -88.4(6) 2_666 . . . ?
Cu03 S00D C00Q C00V 90.5(5) . . . . ?
Cu03 S00D C00Q C016 -151.9(5) . . . . ?
Cu03 S00D C00Q C01A -30.3(6) . . . . ?
Cu04 S00A C00R C00N 76.3(6) . . . . ?
Cu04 S00A C00R C013 -45.4(6) . . . . ?
Cu04 S00A C00R C01M -165.6(5) . . . . ?
Cu04 S00C C012 C01I -41.7(7) . . . . ?
Cu04 S00C C012 C01T -161.3(5) . . . . ?
Cu04 S00C C012 C021 80.3(6) . . . . ?
Cu05 S00C C012 C01I 38.8(7) . . . . ?
Cu05 S00C C012 C01T -80.8(6) . . . . ?
Cu05 S00C C012 C021 160.9(6) . . . . ?
Cu05 S00D C00Q C00V 168.7(4) . . . . ?
Cu05 S00D C00Q C016 -73.8(5) . . . . ?
Cu05 S00D C00Q C01A 47.9(6) . . . . ?
Cu06 S00B C00U C00Z 45.7(7) . . . . ?
Cu06 S00B C00U C01B -73.4(6) . . . . ?
Cu06 S00B C00U C01G 166.7(5) . . . . ?
Cu06 S00E C01Q C011 36.7(6) . . . . ?
Cu06 S00E C01Q C01J 158.3(5) . . . . ?
Cu06 S00E C01Q C01R -83.5(6) . . . . ?
Cu07 S00E C01Q C011 -43.1(6) 2_775 . . . ?
Cu07 S00E C01Q C01J 78.5(6) 2_775 . . . ?
Cu07 S00E C01Q C01R -163.3(5) 2_775 . . . ?
Cu07 S00G C01Y C02C -80.0(7) . . . . ?
Cu07 S00G C01Y C02F 37.5(7) . . . . ?
Cu07 S00G C01Y C02X 162.8(7) . . . . ?
Cu08 S00B C00U C00Z -33.1(7) . . . . ?
Cu08 S00B C00U C01B -152.3(5) . . . . ?
Cu08 S00B C00U C01G 87.8(6) . . . . ?
Cu08 S00G C01Y C02C -158.3(6) . . . . ?
Cu08 S00G C01Y C02F -40.8(7) . . . . ?
Cu08 S00G C01Y C02X 84.5(8) . . . . ?
P009 C00L C00T C02J -176.9(6) . . . . ?
P009 C00I C00S C019 -175.1(4) . . . . ?
P009 C010 C01C C02H 174.1(4) . . . . ?
S00A C00R C013 C01O 179.6(5) . . . . ?
S00A C00R C01M C023 -176.8(6) . . . . ?
S00B C00U C00Z C02P -178.9(6) . . . . ?
S00B C00U C01B C02W -178.5(7) . . . . ?
S00B C00U C01G C02O 175.6(7) . . . . ?
S00C C012 C01I C02B -179.4(7) . . . . ?
S00C C012 C01T C02N -176.9(7) . . . . ?
S00C C012 C021 C033 177.6(7) . . . . ?
S00D C00Q C00V C01E 178.4(5) . . . . ?
S00D C00Q C016 C027 -177.4(5) . . . . ?
S00D C00Q C01A C02L 178.9(6) . . . . ?
S00E C01Q C01R C02M -176.7(6) . . . . ?
P00F C00M C00X C01X 172.4(9) . . . . ?
P00F C00M C01U C02I -172.3(8) . . . . ?
P00F C00P C014 C02K 176.2(7) . . . . ?
P00F C018 C01V C020 173.6(6) . . . . ?
S00G C01Y C02C C02S 179.3(7) . . . . ?
S00G C01Y C02F C038 -177.3(7) . . . . ?
S00G C01Y C02X C036 174.5(8) . . . . ?
C00J C00L C00T C02J -2.4(12) . . . . ?
C00J C00O C01N C02J 1.6(13) . . . . ?
C00K C00P C014 C02K -2.5(13) . . . . ?
C00K C01F C01H C02K 0.3(16) . . . . ?
C00L P009 C00I C00H -52.6(4) . . . . ?
C00L P009 C00I C00S 122.6(4) . . . . ?
C00L P009 C010 C01S -43.8(4) . . . . ?
C00L P009 C010 C01C 142.1(4) . . . . ?
C00L C00J C00O C01N -1.3(13) . . . . ?
C00L C00T C02J C01N 2.6(13) . . . . ?
C00M P00F C00P C00K -147.9(6) . . . . ?
C00M P00F C00P C014 33.4(8) . . . . ?
C00M P00F C018 C00Y -60.7(7) . . . . ?
C00M P00F C018 C01V 124.7(7) . . . . ?
C00M C00X C01X C02T 0.0(18) . . . . ?
C00M C01U C02I C02T 0.3(17) . . . . ?
C00N C00R C013 C01O 59.7(9) . . . . ?
C00N C00R C01M C023 -60.5(9) . . . . ?
C00N C01K C01Z C01O -60.6(10) . . . . ?
C00O C00J C00L P009 176.3(6) . . . . ?
C00O C00J C00L C00T 1.8(12) . . . . ?
C00O C01N C02J C00T -2.2(14) . . . . ?
C00P P00F C00M C00X 60.9(8) . . . . ?
C00P P00F C00M C01U -127.4(8) . . . . ?
C00P P00F C018 C00Y 49.8(7) . . . . ?
C00P P00F C018 C01V -124.8(7) . . . . ?
C00P C00K C01F C01H -1.0(13) . . . . ?
C00P C014 C02K C01H 1.7(16) . . . . ?
C00Q C00V C01E C01P -61.3(9) . . . . ?
C00Q C00V C01E C024 59.8(9) . . . . ?
C00Q C016 C027 C01P 60.1(9) . . . . ?
C00Q C016 C027 C029 -57.9(9) . . . . ?
C00Q C01A C02L C024 -59.8(9) . . . . ?
C00Q C01A C02L C029 59.9(10) . . . . ?
C00R C00N C01K C017 -59.8(10) . . . . ?
C00R C00N C01K C01Z 60.6(10) . . . . ?
C00R C013 C01O C01W 60.5(9) . . . . ?
C00R C013 C01O C01Z -58.3(9) . . . . ?
C00R C01M C023 C017 60.0(10) . . . . ?
C00R C01M C023 C01W -60.7(10) . . . . ?
C00U C00Z C02P C02V -59.9(10) . . . . ?
C00U C00Z C02P C037 60.5(10) . . . . ?
C00U C01B C02W C02R 59.5(11) . . . . ?
C00U C01B C02W C037 -61.1(12) . . . . ?
C00U C01G C02O C02R -57.5(11) . . . . ?
C00U C01G C02O C02V 62.8(11) . . . . ?
C00V C00Q C016 C027 -60.2(9) . . . . ?
C00V C00Q C01A C02L 59.1(9) . . . . ?
C00V C01E C01P C027 60.8(9) . . . . ?
C00V C01E C024 C02L -60.5(10) . . . . ?
C00W C01D C00H C00I 0.0 . . . . ?
C01D C00W C019 C00S 0.0 . . . . ?
C01D C00H C00I P009 175.3(4) . . . . ?
C01D C00H C00I C00S 0.0 . . . . ?
C00H C00I C00S C019 0.0 . . . . ?
C00I P009 C00L C00J -104.7(6) . . . . ?
C00I P009 C00L C00T 69.8(6) . . . . ?
C00I P009 C010 C01S -153.5(3) . . . . ?
C00I P009 C010 C01C 32.3(4) . . . . ?
C00I C00S C019 C00W 0.0 . . . . ?
C019 C00W C01D C00H 0.0 . . . . ?
C00X C00M C01U C02I -0.6(15) . . . . ?
C00X C01X C02T C02I 0(2) . . . . ?
C00Y C018 C01V C020 -0.7(13) . . . . ?
C00Z C00U C01B C02W 60.2(10) . . . . ?
C00Z C00U C01G C02O -62.0(10) . . . . ?
C00Z C02P C02V C02O 60.6(11) . . . . ?
C00Z C02P C037 C02W -60.5(11) . . . . ?
C011 C015 C022 C02E 60.7(10) . . . . ?
C011 C015 C026 C02M -61.9(10) . . . . ?
C011 C01Q C01R C02M 61.6(9) . . . . ?
C012 C01I C02B C02G 59.9(11) . . . . ?
C012 C01I C02B C02U -59.0(11) . . . . ?
C012 C01T C02N C02G -62.5(11) . . . . ?
C012 C01T C02N C031 59.3(11) . . . . ?
C012 C021 C033 C02U 58.4(12) . . . . ?
C012 C021 C033 C031 -60.1(11) . . . . ?
C013 C00R C01M C023 60.1(9) . . . . ?
C013 C01O C01W C023 -59.8(9) . . . . ?
C013 C01O C01Z C01K 58.8(10) . . . . ?
C015 C011 C01Q S00E 179.5(6) . . . . ?
C015 C011 C01Q C01J 59.7(9) . . . . ?
C015 C011 C01Q C01R -61.1(9) . . . . ?
C015 C022 C02E C01J -59.8(10) . . . . ?
C015 C022 C02E C028 59.8(9) . . . . ?
C015 C026 C02M C01R 60.9(10) . . . . ?
C015 C026 C02M C028 -58.9(10) . . . . ?
C016 C00Q C00V C01E 61.1(8) . . . . ?
C016 C00Q C01A C02L -60.5(9) . . . . ?
C016 C027 C029 C02L 59.0(10) . . . . ?
C017 C01K C01Z C01O 60.3(10) . . . . ?
C018 P00F C00M C00X 169.7(8) . . . . ?
C018 P00F C00M C01U -18.7(9) . . . . ?
C018 P00F C00P C00K 102.3(7) . . . . ?
C018 P00F C00P C014 -76.5(7) . . . . ?
C018 C00Y C025 C01L 3.0(13) . . . . ?
C018 C01V C020 C01L 0.6(13) . . . . ?
C01A C00Q C00V C01E -59.4(8) . . . . ?
C01A C00Q C016 C027 59.8(8) . . . . ?
C01B C00U C00Z C02P -60.2(9) . . . . ?
C01B C00U C01G C02O 57.7(10) . . . . ?
C01B C02W C037 C02P 60.7(12) . . . . ?
C01E C01P C027 C016 -59.7(9) . . . . ?
C01E C01P C027 C029 58.5(9) . . . . ?
C01E C024 C02L C01A 60.0(9) . . . . ?
C01E C024 C02L C029 -59.4(10) . . . . ?
C01F C00K C00P P00F -176.6(6) . . . . ?
C01F C00K C00P C014 2.1(12) . . . . ?
C01F C01H C02K C014 -0.6(17) . . . . ?
C01G C00U C00Z C02P 60.8(10) . . . . ?
C01G C00U C01B C02W -60.1(10) . . . . ?
C01G C02O C02R C02W 59.9(11) . . . . ?
C01G C02O C02V C02P -62.2(12) . . . . ?
C01I C012 C01T C02N 61.5(10) . . . . ?
C01I C012 C021 C033 -59.3(10) . . . . ?
C01I C02B C02G C02N -61.0(12) . . . . ?
C01I C02B C02U C033 60.0(11) . . . . ?
C01J C01Q C01R C02M -59.8(9) . . . . ?
C01K C00N C00R S00A 176.6(6) . . . . ?
C01K C00N C00R C013 -59.6(9) . . . . ?
C01K C00N C00R C01M 60.1(9) . . . . ?
C01K C017 C023 C01M -59.9(10) . . . . ?
C01K C017 C023 C01W 60.6(10) . . . . ?
C01M C00R C013 C01O -60.8(9) . . . . ?
C01O C01W C023 C017 -59.6(10) . . . . ?
C01O C01W C023 C01M 61.4(10) . . . . ?
C01P C01E C024 C02L 60.1(9) . . . . ?
C01P C027 C029 C02L -59.3(9) . . . . ?
C01Q C011 C015 C022 -59.1(10) . . . . ?
C01Q C011 C015 C026 60.9(9) . . . . ?
C01Q C01J C02E C022 59.5(10) . . . . ?
C01Q C01J C02E C028 -61.3(9) . . . . ?
C01Q C01R C02M C026 -60.7(10) . . . . ?
C01Q C01R C02M C028 60.0(10) . . . . ?
C01T C012 C01I C02B -60.4(10) . . . . ?
C01T C012 C021 C033 60.0(10) . . . . ?
C01T C02N C031 C033 -59.6(12) . . . . ?
C01U C00M C00X C01X 0.4(16) . . . . ?
C01U C02I C02T C01X 0.1(19) . . . . ?
C01W C01O C01Z C01K -59.1(10) . . . . ?
C01Y C02C C02S C02Q 63.4(12) . . . . ?
C01Y C02C C02S C034 -59.2(13) . . . . ?
C01Y C02F C038 C034 63.9(12) . . . . ?
C01Y C02F C038 C035 -60.0(12) . . . . ?
C01Y C02X C036 C02Q -56.7(14) . . . . ?
C01Y C02X C036 C035 59.5(13) . . . . ?
C01Z C01O C01W C023 58.6(10) . . . . ?
C020 C01L C025 C00Y -3.2(14) . . . . ?
C021 C012 C01I C02B 59.0(10) . . . . ?
C021 C012 C01T C02N -58.5(10) . . . . ?
C022 C015 C026 C02M 58.5(10) . . . . ?
C023 C017 C01K C00N 59.4(10) . . . . ?
C023 C017 C01K C01Z -61.2(10) . . . . ?
C024 C01E C01P C027 -60.2(9) . . . . ?
C025 C00Y C018 P00F -175.5(6) . . . . ?
C025 C00Y C018 C01V -1.1(13) . . . . ?
C025 C01L C020 C01V 1.3(13) . . . . ?
C026 C015 C022 C02E -59.4(9) . . . . ?
C027 C029 C02L C01A -59.8(10) . . . . ?
C027 C029 C02L C024 59.8(10) . . . . ?
C02A C02D C01S C010 0.0 . . . . ?
C02D C02A C02H C01C 0.0 . . . . ?
C02D C01S C010 P009 -174.2(4) . . . . ?
C02D C01S C010 C01C 0.0 . . . . ?
C01S C010 C01C C02H 0.0 . . . . ?
C010 P009 C00L C00J 144.2(6) . . . . ?
C010 P009 C00L C00T -41.3(7) . . . . ?
C010 P009 C00I C00H 57.2(3) . . . . ?
C010 P009 C00I C00S -127.6(3) . . . . ?
C010 C01C C02H C02A 0.0 . . . . ?
C02H C02A C02D C01S 0.0 . . . . ?
C02B C02G C02N C01T 61.8(12) . . . . ?
C02B C02G C02N C031 -59.7(11) . . . . ?
C02B C02U C033 C021 -58.9(12) . . . . ?
C02B C02U C033 C031 59.8(11) . . . . ?
C02C C01Y C02F C038 -60.9(11) . . . . ?
C02C C01Y C02X C036 59.5(13) . . . . ?
C02C C02S C034 C038 60.6(14) . . . . ?
C02E C01J C01Q S00E 177.9(6) . . . . ?
C02E C01J C01Q C011 -59.9(9) . . . . ?
C02E C01J C01Q C01R 60.7(9) . . . . ?
C02E C028 C02M C01R -61.3(10) . . . . ?
C02E C028 C02M C026 58.0(9) . . . . ?
C02F C01Y C02C C02S 57.9(11) . . . . ?
C02F C01Y C02X C036 -59.1(13) . . . . ?
C02G C02B C02U C033 -58.9(11) . . . . ?
C02G C02N C031 C033 61.1(11) . . . . ?
C02M C028 C02E C01J 61.7(10) . . . . ?
C02M C028 C02E C022 -58.7(10) . . . . ?
C02N C031 C033 C021 59.1(12) . . . . ?
C02N C031 C033 C02U -59.8(11) . . . . ?
C02O C02R C02W C01B -60.1(11) . . . . ?
C02O C02R C02W C037 59.7(11) . . . . ?
C02Q C02S C034 C038 -59.4(15) . . . . ?
C02R C02O C02V C02P 59.0(11) . . . . ?
C02R C02W C037 C02P -58.4(11) . . . . ?
C02S C02Q C036 C02X 60.0(15) . . . . ?
C02S C02Q C036 C035 -56.6(15) . . . . ?
C02S C034 C038 C02F -61.7(13) . . . . ?
C02S C034 C038 C035 60.1(15) . . . . ?
C02U C02B C02G C02N 57.8(11) . . . . ?
C02V C02O C02R C02W -59.6(11) . . . . ?
C02V C02P C037 C02W 59.1(10) . . . . ?
C02X C01Y C02C C02S -63.3(12) . . . . ?
C02X C01Y C02F C038 58.7(11) . . . . ?
C036 C02Q C02S C02C -62.6(14) . . . . ?
C036 C02Q C02S C034 60.4(15) . . . . ?
C036 C035 C038 C02F 62.3(14) . . . . ?
C036 C035 C038 C034 -59.2(15) . . . . ?
C037 C02P C02V C02O -59.1(10) . . . . ?
C038 C035 C036 C02Q 54.7(15) . . . . ?
C038 C035 C036 C02X -62.2(14) . . . . ?
C03B C030 C03D C03E 0.0 . . . . ?
C030 C03B C03H C02Y 0.0 . . . . ?
C030 C03D C03E C02Y 0.0 . . . . ?
C03D C03E C02Y C03H 0.0 . . . . ?
C03D C03E C02Y C03I 178.8(14) . . . . ?
C03E C02Y C03H C03B 0.0 . . . . ?
C03H C03B C030 C03D 0.0 . . . . ?
C03F C039 C032 C02Z 0.0 . . . . ?
C03F C039 C032 C03G 175.8(13) . . . . ?
C039 C03F C03A C03C 0.0 . . . . ?
C039 C032 C02Z C03C 0.0 . . . . ?
C032 C02Z C03C C03A 0.0 . . . . ?
C02Z C03C C03A C03F 0.0 . . . . ?
C03A C03F C039 C032 0.0 . . . . ?
C03G C032 C02Z C03C -175.5(14) . . . . ?
C03I C02Y C03H C03B -178.8(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_STOE_detector_distance          '60.0 mm'
_STOE_detector_pixelsize_x       '0.172 mm'
_STOE_detector_pixelsize_y       '0.172 mm'
_STOE_detector_size_x            '8.4 cm'
_STOE_detector_size_y            '10.6 cm'
_STOE_evaluation_integration_A   6.0
_STOE_evaluation_integration_B   0.5
_STOE_evaluation_integration_EMS 0.010
_STOE_evaluation_LANA_BIS_l_even_max -
_STOE_evaluation_LANA_BIS_l_odd_max -
_STOE_evaluation_LANA_BOS_l_even_max 4
_STOE_evaluation_LANA_BOS_l_odd_max 1
_STOE_evaluation_LANA_completeness 92.8
_STOE_evaluation_LANA_DXS_max_order 3
_STOE_evaluation_LANA_DYS_max_order 3
_STOE_evaluation_LANA_FS_max_order 3
_STOE_evaluation_LANA_max_2theta_available 139.4
_STOE_evaluation_LANA_max_2theta_desired 139.4
_STOE_evaluation_LANA_mean_redundancy 2.1
_STOE_evaluation_LANA_number_refls_after_OR 36755
_STOE_evaluation_LANA_number_refls_outliers 2244
_STOE_evaluation_LANA_number_refls_total 38999
_STOE_evaluation_LANA_number_refls_unique 17716
_STOE_evaluation_LANA_number_refls_written 36755
_STOE_evaluation_LANA_OR_c1      0.035
_STOE_evaluation_LANA_OR_c2      0
_STOE_evaluation_LANA_OR_c3      0
_STOE_evaluation_LANA_OR_c4      0.7
_STOE_evaluation_LANA_point_group -1
_STOE_evaluation_LANA_table      
;
#----------------------------------------------------------------------------
2Theta          16.2   30.8   45.4   60.0   74.6   89.2  103.8  118.4  133.0
#----------------------------------------------------------------------------
<Resolution>    4.71   2.80   1.98   1.54   1.25   1.10   0.98   0.90   0.85
N(total)         244   1034   1878   2424   7388   8041   7879   6751   3360
<Redundancy>     1.5    1.6    1.6    1.4    2.7    2.5    2.3    2.0    1.7
Complet. [%%]    90.8   96.3   94.7   92.4   95.5   98.5   98.1   96.8   71.7
<I/sigma>       37.4   25.9   20.0   10.0    7.3    5.7    4.7    4.5    4.6
R(int)         0.050  0.038  0.045  0.055  0.045  0.047  0.060  0.062  0.068
#----------------------------------------------------------------------------
;
_STOE_measurement_identifier     1
_STOE_measurement_max_exposure_per_frame '5.0 s'
_STOE_measurement_mean_exposure_per_frame '4.2 s'
_STOE_measurement_min_exposure_per_frame '1.0 s'
_STOE_measurement_total_exposure_time '111 min'
_STOE_measurement_total_frame_number 1579
_STOE_measurement_total_run_number 30
_STOE_measurement_tube_power     '30.0 W'
####################################################################### 
# 
# 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_1_CCDC1
_audit_block_doi                 10.5517/ccdc.csd.cc2jss15
_database_code_depnum_ccdc_archive 'CCDC 2347507'
loop_
_audit_author_name
_audit_author_address
zhang
;Anhui University
China
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-05-29 downloaded from the CCDC.
;
_audit_creation_date             2024-04-14
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_sum            'C96 H120 Au2 Cu6 P2 S6'
_chemical_formula_weight         2303.39
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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'

loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-y,x-y,z
-x+y,-x,z
-x,-y,-z
y,-x+y,-z
x-y,x,-z
1/3+x,2/3+y,2/3+z
1/3-y,2/3+x-y,2/3+z
1/3-x+y,2/3-x,2/3+z
1/3-x,2/3-y,2/3-z
1/3+y,2/3-x+y,2/3-z
1/3+x-y,2/3+x,2/3-z
2/3+x,1/3+y,1/3+z
2/3-y,1/3+x-y,1/3+z
2/3-x+y,1/3-x,1/3+z
2/3-x,1/3-y,1/3-z
2/3+y,1/3-x+y,1/3-z
2/3+x-y,1/3+x,1/3-z

_cell_length_a                   21.0039(6)
_cell_length_b                   21.0039(6)
_cell_length_c                   18.0081(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     6880.2(5)
_cell_formula_units_Z            3
_cell_measurement_reflns_used    7399
_cell_measurement_temperature    120
_cell_measurement_theta_max      69.89
_cell_measurement_theta_min      6.89
_shelx_estimated_absorpt_T_max   0.090
_shelx_estimated_absorpt_T_min   0.090
_exptl_absorpt_coefficient_mu    9.284
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4404
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.668
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3462
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4846
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        62.497
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_min         6.894
_diffrn_ambient_temperature      120
_diffrn_detector                 Pilatus300K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 300K'
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_details      
;
 494 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_source                   'GeniX 3D HF Cu'
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_reflns_d_resolution_high        0.821
_reflns_d_resolution_low         6.423
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_limit_h_max              16
_reflns_limit_h_min              -24
_reflns_limit_k_max              24
_reflns_limit_k_min              -20
_reflns_limit_l_max              13
_reflns_limit_l_min              -21
_reflns_number_gt                4099
_reflns_number_total             4428
_reflns_special_details          'reflections have not been merged'
_reflns_threshold_expression     I>4u(I)
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.153.0 (STOE, 2018)
;
_computing_data_reduction        
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_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         1.340
_refine_diff_density_min         -2.038
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0386
_refine_ls_restrained_S_all      1.153
_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)+(0.0831P)²+31.8643P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1064
_refine_ls_wR_factor_ref         0.1260
_refine_special_details          ?
_olex2_refinement_description    
;
1.a Ternary CH refined with riding coordinates:
 C00B(H00F), C00E(H00J), C00I(H00P)
1.b Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00D,H00E), C00D(H00H,H00I), C00F(H00L,H00M), C00H(H00N,
 H00O), C00J(H00Q,H00R)
1.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C00G(H00G), C00K(H00K), C00C(H00C), C007(H007)
1.d Fitted hexagon refined as free rotating group:
 C008(C00G,C00K,C00C,C007,C005)
;
_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
Au01 Au 0.333333 0.666667 0.59504(2) 0.01828(19) Uani 1 3 d S T P . .
Cu02 Cu 0.46767(4) 0.70065(4) 0.66620(5) 0.0208(3) Uani 1 1 d . . . . .
P003 P 0.333333 0.666667 0.46654(14) 0.0211(5) Uani 1 3 d S T P . .
S004 S 0.54245(8) 0.81661(8) 0.69908(9) 0.0256(4) Uani 1 1 d . . . . .
C006 C 0.6038(3) 0.8597(3) 0.6177(4) 0.0272(14) Uani 1 1 d . . . . .
C008 C 0.2830(3) 0.72969(18) 0.3621(2) 0.0373(17) Uani 1 1 d G . . . .
H008 H 0.254719 0.682636 0.342637 0.045 Uiso 1 1 calc R U . . .
C00G C 0.2817(3) 0.7888(3) 0.3289(2) 0.053(2) Uani 1 1 d G . . . .
H00G H 0.252568 0.781271 0.287254 0.064 Uiso 1 1 calc R U . . .
C00K C 0.3240(3) 0.8591(2) 0.3579(3) 0.051(2) Uani 1 1 d G . . . .
H00K H 0.323105 0.898649 0.335721 0.061 Uiso 1 1 calc R U . . .
C00C C 0.3675(3) 0.87034(17) 0.4201(3) 0.0414(17) Uani 1 1 d G . . . .
H00C H 0.395793 0.917393 0.439573 0.050 Uiso 1 1 calc R U . . .
C007 C 0.3688(2) 0.8112(2) 0.4533(2) 0.0365(15) Uani 1 1 d G . . . .
H007 H 0.397945 0.818759 0.494957 0.044 Uiso 1 1 calc R U . . .
C005 C 0.3265(2) 0.74092(18) 0.4243(2) 0.0259(13) Uani 1 1 d G . . . .
C009 C 0.6467(5) 0.9410(4) 0.6310(5) 0.0428(18) Uani 1 1 d . . . . .
H00A H 0.674353 0.951124 0.676835 0.051 Uiso 1 1 calc R U . . .
H00B H 0.613365 0.960154 0.635630 0.051 Uiso 1 1 calc R U . . .
C00A C 0.5588(4) 0.8456(5) 0.5454(4) 0.0436(18) Uani 1 1 d . . . . .
H00D H 0.525062 0.864295 0.550491 0.052 Uiso 1 1 calc R U . . .
H00E H 0.530318 0.793269 0.535480 0.052 Uiso 1 1 calc R U . . .
C00B C 0.7001(5) 0.9791(4) 0.5653(5) 0.052(2) Uani 1 1 d . . . . .
H00F H 0.729594 1.032001 0.574788 0.063 Uiso 1 1 calc R U . . .
C00D C 0.6529(4) 0.8268(4) 0.6084(5) 0.046(2) Uani 1 1 d . . . . .
H00H H 0.622830 0.774261 0.600017 0.055 Uiso 1 1 calc R U . . .
H00I H 0.680945 0.834146 0.653511 0.055 Uiso 1 1 calc R U . . .
C00E C 0.6135(4) 0.8857(5) 0.4802(4) 0.0469(19) Uani 1 1 d . . . . .
H00J H 0.585948 0.878585 0.434135 0.056 Uiso 1 1 calc R U . . .
C00F C 0.7515(4) 0.9455(5) 0.5593(6) 0.056(2) Uani 1 1 d . . . . .
H00L H 0.787420 0.970387 0.520306 0.067 Uiso 1 1 calc R U . . .
H00M H 0.777695 0.952843 0.605685 0.067 Uiso 1 1 calc R U . . .
C00H C 0.6610(5) 0.9666(5) 0.4956(5) 0.060(2) Uani 1 1 d . . . . .
H00N H 0.696053 0.989516 0.455553 0.071 Uiso 1 1 calc R U . . .
H00O H 0.630447 0.989205 0.497644 0.071 Uiso 1 1 calc R U . . .
C00I C 0.7064(5) 0.8627(4) 0.5418(6) 0.053(2) Uani 1 1 d . . . . .
H00P H 0.738590 0.841659 0.536040 0.064 Uiso 1 1 calc R U . . .
C00J C 0.6595(5) 0.8489(5) 0.4736(5) 0.057(2) Uani 1 1 d . . . . .
H00Q H 0.627392 0.796360 0.467147 0.068 Uiso 1 1 calc R U . . .
H00R H 0.690820 0.867639 0.430221 0.068 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
Au01 Au01 2.5797(7) 13_566 ?
Au01 Cu02 2.8536(8) 14_456 ?
Au01 Cu02 2.8460(8) 2_665 ?
Au01 Cu02 2.8536(8) 13_566 ?
Au01 Cu02 2.8459(8) 3_565 ?
Au01 Cu02 2.8459(8) . ?
Au01 Cu02 2.8536(8) 15_556 ?
Au01 P003 2.314(2) . ?
Cu02 Cu02 2.5412(8) 14_456 ?
Cu02 Cu02 2.5412(8) 15_556 ?
Cu02 S004 2.2151(17) 14_456 ?
Cu02 S004 2.2192(18) . ?
P003 C005 1.804(6) 3_565 ?
P003 C005 1.804(5) 2_665 ?
P003 C005 1.804(3) . ?
S004 C006 1.860(6) . ?
C006 C009 1.499(9) . ?
C006 C00A 1.549(10) . ?
C006 C00D 1.511(9) . ?
C008 H008 0.9300 . ?
C008 C00G 1.3900 . ?
C008 C005 1.3900 . ?
C00G H00G 0.9300 . ?
C00G C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C00C 1.3900 . ?
C00C H00C 0.9300 . ?
C00C C007 1.3900 . ?
C007 H007 0.9300 . ?
C007 C005 1.3900 . ?
C009 H00A 0.9700 . ?
C009 H00B 0.9700 . ?
C009 C00B 1.549(10) . ?
C00A H00D 0.9700 . ?
C00A H00E 0.9700 . ?
C00A C00E 1.562(10) . ?
C00B H00F 0.9800 . ?
C00B C00F 1.561(12) . ?
C00B C00H 1.449(13) . ?
C00D H00H 0.9700 . ?
C00D H00I 0.9700 . ?
C00D C00I 1.556(11) . ?
C00E H00J 0.9800 . ?
C00E C00H 1.505(13) . ?
C00E C00J 1.514(12) . ?
C00F H00L 0.9700 . ?
C00F H00M 0.9700 . ?
C00F C00I 1.541(12) . ?
C00H H00N 0.9700 . ?
C00H H00O 0.9700 . ?
C00I H00P 0.9800 . ?
C00I C00J 1.510(14) . ?
C00J H00Q 0.9700 . ?
C00J H00R 0.9700 . ?

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
Au01 Au01 Cu02 63.241(17) 13_566 2_665 ?
Au01 Au01 Cu02 63.240(18) 13_566 . ?
Au01 Au01 Cu02 63.240(18) 13_566 3_565 ?
Au01 Au01 Cu02 62.937(17) 13_566 15_556 ?
Au01 Au01 Cu02 62.936(17) 13_566 13_566 ?
Au01 Au01 Cu02 62.937(17) 13_566 14_456 ?
Cu02 Au01 Cu02 52.957(5) . 15_556 ?
Cu02 Au01 Cu02 52.957(5) 2_665 15_556 ?
Cu02 Au01 Cu02 126.177(19) . 13_566 ?
Cu02 Au01 Cu02 101.30(2) 2_665 . ?
Cu02 Au01 Cu02 126.178(19) 2_665 14_456 ?
Cu02 Au01 Cu02 100.92(2) 15_556 14_456 ?
Cu02 Au01 Cu02 52.956(5) . 14_456 ?
Cu02 Au01 Cu02 101.30(2) 2_665 3_565 ?
Cu02 Au01 Cu02 52.958(5) 3_565 14_456 ?
Cu02 Au01 Cu02 101.30(2) 3_565 . ?
Cu02 Au01 Cu02 100.92(2) 13_566 14_456 ?
Cu02 Au01 Cu02 126.177(19) 3_565 15_556 ?
Cu02 Au01 Cu02 52.955(5) 3_565 13_566 ?
Cu02 Au01 Cu02 100.92(2) 13_566 15_556 ?
Cu02 Au01 Cu02 52.956(5) 2_665 13_566 ?
P003 Au01 Au01 180.0 . 13_566 ?
P003 Au01 Cu02 117.063(17) . 14_456 ?
P003 Au01 Cu02 116.760(18) . . ?
P003 Au01 Cu02 117.063(18) . 13_566 ?
P003 Au01 Cu02 117.063(18) . 15_556 ?
P003 Au01 Cu02 116.759(17) . 2_665 ?
P003 Au01 Cu02 116.760(18) . 3_565 ?
Au01 Cu02 Au01 53.823(19) . 13_566 ?
Cu02 Cu02 Au01 63.367(15) 14_456 13_566 ?
Cu02 Cu02 Au01 63.366(15) 15_556 13_566 ?
Cu02 Cu02 Au01 63.676(15) 15_556 . ?
Cu02 Cu02 Au01 63.676(15) 14_456 . ?
Cu02 Cu02 Cu02 119.995(1) 14_456 15_556 ?
S004 Cu02 Au01 102.81(5) . 13_566 ?
S004 Cu02 Au01 117.50(5) 14_456 13_566 ?
S004 Cu02 Au01 103.15(5) 14_456 . ?
S004 Cu02 Au01 117.66(5) . . ?
S004 Cu02 Cu02 162.92(7) . 14_456 ?
S004 Cu02 Cu02 54.96(5) . 15_556 ?
S004 Cu02 Cu02 55.11(5) 14_456 14_456 ?
S004 Cu02 Cu02 164.00(7) 14_456 15_556 ?
S004 Cu02 S004 134.64(6) 14_456 . ?
C005 P003 Au01 114.9(3) 3_565 . ?
C005 P003 Au01 114.95(15) . . ?
C005 P003 Au01 114.9(3) 2_665 . ?
C005 P003 C005 103.5(3) . 3_565 ?
C005 P003 C005 103.5(3) 2_665 3_565 ?
C005 P003 C005 103.5(4) . 2_665 ?
Cu02 S004 Cu02 69.93(6) 15_556 . ?
C006 S004 Cu02 105.2(2) . . ?
C006 S004 Cu02 106.2(2) . 15_556 ?
C009 C006 S004 107.7(5) . . ?
C009 C006 C00A 108.3(6) . . ?
C009 C006 C00D 112.3(6) . . ?
C00A C006 S004 111.2(4) . . ?
C00D C006 S004 109.3(5) . . ?
C00D C006 C00A 108.1(6) . . ?
C00G C008 H008 120.0 . . ?
C00G C008 C005 120.0 . . ?
C005 C008 H008 120.0 . . ?
C008 C00G H00G 120.0 . . ?
C00K C00G C008 120.0 . . ?
C00K C00G H00G 120.0 . . ?
C00G C00K H00K 120.0 . . ?
C00C C00K C00G 120.0 . . ?
C00C C00K H00K 120.0 . . ?
C00K C00C H00C 120.0 . . ?
C00K C00C C007 120.0 . . ?
C007 C00C H00C 120.0 . . ?
C00C C007 H007 120.0 . . ?
C005 C007 C00C 120.0 . . ?
C005 C007 H007 120.0 . . ?
C008 C005 P003 121.5(2) . . ?
C007 C005 P003 118.4(2) . . ?
C007 C005 C008 120.0 . . ?
C006 C009 H00A 109.8 . . ?
C006 C009 H00B 109.8 . . ?
C006 C009 C00B 109.5(6) . . ?
H00A C009 H00B 108.2 . . ?
C00B C009 H00A 109.8 . . ?
C00B C009 H00B 109.8 . . ?
C006 C00A H00D 110.0 . . ?
C006 C00A H00E 110.0 . . ?
C006 C00A C00E 108.3(6) . . ?
H00D C00A H00E 108.4 . . ?
C00E C00A H00D 110.0 . . ?
C00E C00A H00E 110.0 . . ?
C009 C00B H00F 109.6 . . ?
C009 C00B C00F 107.8(7) . . ?
C00F C00B H00F 109.6 . . ?
C00H C00B C009 111.7(7) . . ?
C00H C00B H00F 109.6 . . ?
C00H C00B C00F 108.4(7) . . ?
C006 C00D H00H 109.5 . . ?
C006 C00D H00I 109.5 . . ?
C006 C00D C00I 110.9(6) . . ?
H00H C00D H00I 108.0 . . ?
C00I C00D H00H 109.5 . . ?
C00I C00D H00I 109.5 . . ?
C00A C00E H00J 109.6 . . ?
C00H C00E C00A 111.3(7) . . ?
C00H C00E H00J 109.6 . . ?
C00H C00E C00J 111.1(7) . . ?
C00J C00E C00A 105.6(7) . . ?
C00J C00E H00J 109.6 . . ?
C00B C00F H00L 109.5 . . ?
C00B C00F H00M 109.5 . . ?
H00L C00F H00M 108.1 . . ?
C00I C00F C00B 110.6(6) . . ?
C00I C00F H00L 109.5 . . ?
C00I C00F H00M 109.5 . . ?
C00B C00H C00E 111.0(7) . . ?
C00B C00H H00N 109.4 . . ?
C00B C00H H00O 109.4 . . ?
C00E C00H H00N 109.4 . . ?
C00E C00H H00O 109.4 . . ?
H00N C00H H00O 108.0 . . ?
C00D C00I H00P 111.0 . . ?
C00F C00I C00D 106.1(7) . . ?
C00F C00I H00P 111.0 . . ?
C00J C00I C00D 106.8(7) . . ?
C00J C00I C00F 110.9(7) . . ?
C00J C00I H00P 111.0 . . ?
C00E C00J H00Q 109.4 . . ?
C00E C00J H00R 109.4 . . ?
C00I C00J C00E 111.1(7) . . ?
C00I C00J H00Q 109.4 . . ?
C00I C00J H00R 109.4 . . ?
H00Q C00J H00R 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Au01 P003 C005 C008 -139.3(2) . . . . ?
Au01 P003 C005 C007 43.7(3) . . . . ?
Cu02 S004 C006 C009 97.1(5) 15_556 . . . ?
Cu02 S004 C006 C009 170.2(5) . . . . ?
Cu02 S004 C006 C00A 51.7(5) . . . . ?
Cu02 S004 C006 C00A -21.4(5) 15_556 . . . ?
Cu02 S004 C006 C00D -140.6(5) 15_556 . . . ?
Cu02 S004 C006 C00D -67.5(5) . . . . ?
S004 C006 C009 C00B 178.6(6) . . . . ?
S004 C006 C00A C00E 177.9(5) . . . . ?
S004 C006 C00D C00I -178.7(6) . . . . ?
C006 C009 C00B C00F -58.4(9) . . . . ?
C006 C009 C00B C00H 60.6(10) . . . . ?
C006 C00A C00E C00H -57.1(9) . . . . ?
C006 C00A C00E C00J 63.7(8) . . . . ?
C006 C00D C00I C00F 58.8(9) . . . . ?
C006 C00D C00I C00J -59.5(8) . . . . ?
C008 C00G C00K C00C 0.0 . . . . ?
C00G C008 C005 P003 -177.0(4) . . . . ?
C00G C008 C005 C007 0.0 . . . . ?
C00G C00K C00C C007 0.0 . . . . ?
C00K C00C C007 C005 0.0 . . . . ?
C00C C007 C005 P003 177.1(3) . . . . ?
C00C C007 C005 C008 0.0 . . . . ?
C005 P003 C005 C008 94.6(2) 3_565 . . . ?
C005 P003 C005 C008 -13.1(4) 2_665 . . . ?
C005 P003 C005 C007 169.8(3) 2_665 . . . ?
C005 P003 C005 C007 -82.5(5) 3_565 . . . ?
C005 C008 C00G C00K 0.0 . . . . ?
C009 C006 C00A C00E 59.7(8) . . . . ?
C009 C006 C00D C00I -59.2(9) . . . . ?
C009 C00B C00F C00I 62.5(10) . . . . ?
C009 C00B C00H C00E -56.9(9) . . . . ?
C00A C006 C009 C00B -61.0(8) . . . . ?
C00A C006 C00D C00I 60.2(8) . . . . ?
C00A C00E C00H C00B 56.1(10) . . . . ?
C00A C00E C00J C00I -65.6(8) . . . . ?
C00B C00F C00I C00D -61.6(9) . . . . ?
C00B C00F C00I C00J 54.0(9) . . . . ?
C00D C006 C009 C00B 58.2(9) . . . . ?
C00D C006 C00A C00E -62.2(8) . . . . ?
C00D C00I C00J C00E 62.8(8) . . . . ?
C00F C00B C00H C00E 61.7(8) . . . . ?
C00F C00I C00J C00E -52.3(9) . . . . ?
C00H C00B C00F C00I -58.5(9) . . . . ?
C00H C00E C00J C00I 55.2(9) . . . . ?
C00J C00E C00H C00B -61.3(9) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 129.3 38.3 ?
2 0.000 0.500 0.500 22.1 0.0 ?
3 0.167 0.833 0.833 22.1 0.0 ?
4 0.167 0.333 0.833 22.1 0.0 ?
5 0.333 0.667 0.167 129.3 38.3 ?
6 0.333 0.167 0.167 22.1 0.0 ?
7 0.500 0.500 0.500 22.1 0.0 ?
8 0.500 0.000 0.500 22.1 0.0 ?
9 0.667 0.333 0.833 129.3 38.3 ?
10 0.667 0.833 0.833 22.1 0.0 ?
11 0.833 0.167 0.167 22.1 0.0 ?
12 0.833 0.667 0.167 22.1 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
