# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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 
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data_lxz200803
_database_code_depnum_ccdc_archive 'CCDC 2170868'
loop_
_audit_author_name
_audit_author_address
'Xinzhang Lin'
;Dalian Institute of Chemical Physics, Chinese Academy of Sciences
China
;
_audit_update_record             
;
2022-05-05 deposited with the CCDC.	2022-12-19 downloaded from the CCDC.
;
_audit_creation_date             2021-12-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C144 H124 Cl3 Cu13 F3 P7 S3), 3(C6 H14)'
_chemical_formula_sum            'C162 H165 Cl3 Cu13 F3 P7 S3'
_chemical_formula_weight         3414.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_cell_length_a                   28.5683(3)
_cell_length_b                   28.5683(3)
_cell_length_c                   32.4803(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     22957.2(6)
_cell_formula_units_Z            5.99994
_cell_measurement_reflns_used    9714
_cell_measurement_temperature    172.99
_cell_measurement_theta_max      68.25
_cell_measurement_theta_min      4.49
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    3.870
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0655 before and 0.0528 after correction. The Ratio of minimum to maximum transmission is 0.7852. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             10470
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            67237
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.451
_diffrn_reflns_theta_min         2.245
_diffrn_ambient_temperature      172.99
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8768
_reflns_number_total             9362
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.701
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     646
_refine_ls_number_reflns         9362
_refine_ls_number_restraints     276
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0693P)²+146.0820P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1327
_refine_ls_wR_factor_ref         0.1347
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C49-C50 = C50-C51 = C52-C51 = C52-C53 = C54-C53 = C49A-C50A = C50A-C51A =
 C52A-C51A = C52A-C53A = C54A-C53A
 1.54 with sigma of 0.01
 C52-C54 = C53-C51
 2.515 with sigma of 0.01
 C49A-C51A = C50A-C52A
 2.515 with sigma of 0.01
 C54A-C52A = C53A-C51A
 2.515 with sigma of 0.01
 C49-C51 = C50-C52
 2.515 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C49 \\sim C49A \\sim C50 \\sim C50A \\sim C51 \\sim C51A \\sim C52 \\sim C52A
\\sim C53 \\sim C53A \\sim C54 \\sim C54A: within 2A with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C49) \\sim Ueq, Uanis(C49A) \\sim Ueq, Uanis(C50) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C53A) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C52A) \\sim Ueq, Uanis(C51A) \\sim Ueq, Uanis(C50A)
\\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Rigid body (RIGU) restrains
 C49A, C50A, C51A, C52A, C53A, C54A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C49, C50, C51, C52, C53, C54
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(C49A)=Sof(H49D)=Sof(H49E)=Sof(H49F)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C51A)=Sof(H51C)=Sof(H51D)=Sof(C52A)=Sof(H52C)=Sof(H52D)=Sof(C53A)=
 Sof(H53C)=Sof(H53D)=Sof(C54A)=Sof(H54D)=Sof(H54E)=Sof(H54F)=1-FVAR(1)
 Sof(C49)=Sof(H49A)=Sof(H49B)=Sof(H49C)=Sof(C50)=Sof(H50A)=Sof(H50B)=Sof(C51)=
 Sof(H51A)=Sof(H51B)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(C53)=Sof(H53A)=Sof(H53B)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(1)
6.a Riding coordinates:
 C49(H49A,H49B,H49C)
6.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C50A(H50C,H50D), C51(H51A,H51B), C51A(H51C,H51D), C52(H52A,
 H52B), C52A(H52C,H52D), C53(H53A,H53B), C53A(H53C,H53D)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22),
  C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30),
 C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
6.d Idealised Me refined as rotating group:
 C49A(H49D,H49E,H49F), C54(H54A,H54B,H54C), C54A(H54D,H54E,H54F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.37270(2) 0.64731(2) 0.37582(2) 0.03112(13) Uani 1 1 d . . . . .
Cu2 Cu 0.31529(2) 0.54364(2) 0.38831(2) 0.03439(14) Uani 1 1 d . . . . .
Cu3 Cu 0.29262(2) 0.59246(2) 0.44105(2) 0.03214(14) Uani 1 1 d . . . . .
Cu4 Cu 0.22255(2) 0.61516(2) 0.45103(2) 0.03218(13) Uani 1 1 d . . . . .
Cu5 Cu 0.3333 0.6667 0.49505(2) 0.0357(2) Uani 1 3 d S T P . .
Cl1 Cl 0.42406(6) 0.52534(7) 0.28128(4) 0.0779(4) Uani 1 1 d . . . . .
S1 S 0.38526(3) 0.58479(3) 0.34271(3) 0.03396(19) Uani 1 1 d . . . . .
P1 P 0.25070(3) 0.46025(3) 0.37097(3) 0.03339(19) Uani 1 1 d . . . . .
P2 P 0.13611(3) 0.56659(3) 0.47099(3) 0.03216(19) Uani 1 1 d . . . . .
P3 P 0.3333 0.6667 0.56368(4) 0.0327(3) Uani 1 3 d S T P . .
F1 F 0.31216(14) 0.54310(16) 0.16952(8) 0.0872(10) Uani 1 1 d . . . . .
C1 C 0.36029(15) 0.57033(15) 0.29159(11) 0.0380(8) Uani 1 1 d . . . . .
C2 C 0.37826(18) 0.54499(19) 0.26430(13) 0.0514(10) Uani 1 1 d . . . . .
C3 C 0.3630(2) 0.5362(2) 0.22367(14) 0.0650(13) Uani 1 1 d . . . . .
H3 H 0.3764 0.5193 0.2057 0.078 Uiso 1 1 calc R . . . .
C4 C 0.3283(2) 0.5523(2) 0.20971(13) 0.0619(12) Uani 1 1 d . . . . .
C5 C 0.30843(19) 0.57694(19) 0.23490(12) 0.0538(10) Uani 1 1 d . . . . .
H5 H 0.2840 0.5875 0.2246 0.065 Uiso 1 1 calc R . . . .
C6 C 0.32484(16) 0.58596(16) 0.27558(11) 0.0430(8) Uani 1 1 d . . . . .
H6 H 0.3116 0.6033 0.2932 0.052 Uiso 1 1 calc R . . . .
C7 C 0.22416(14) 0.45715(14) 0.31931(11) 0.0367(7) Uani 1 1 d . . . . .
C8 C 0.19845(16) 0.48732(15) 0.31227(14) 0.0466(9) Uani 1 1 d . . . . .
H8 H 0.1939 0.5066 0.3343 0.056 Uiso 1 1 calc R . . . .
C9 C 0.1799(2) 0.48909(19) 0.27370(16) 0.0624(12) Uani 1 1 d . . . . .
H9 H 0.1623 0.5094 0.2691 0.075 Uiso 1 1 calc R . . . .
C10 C 0.1866(2) 0.4615(2) 0.24142(16) 0.0696(14) Uani 1 1 d . . . . .
H10 H 0.1739 0.4630 0.2147 0.083 Uiso 1 1 calc R . . . .
C11 C 0.2119(2) 0.4315(2) 0.24795(14) 0.0647(13) Uani 1 1 d . . . . .
H11 H 0.2163 0.4123 0.2258 0.078 Uiso 1 1 calc R . . . .
C12 C 0.23095(17) 0.42964(17) 0.28710(12) 0.0470(9) Uani 1 1 d . . . . .
H12 H 0.2486 0.4094 0.2916 0.056 Uiso 1 1 calc R . . . .
C13 C 0.27558(15) 0.41246(14) 0.37015(12) 0.0388(8) Uani 1 1 d . . . . .
C14 C 0.32897(18) 0.43188(18) 0.35910(18) 0.0610(12) Uani 1 1 d . . . . .
H14 H 0.3515 0.4691 0.3527 0.073 Uiso 1 1 calc R . . . .
C15 C 0.3497(2) 0.3971(2) 0.3573(2) 0.0770(17) Uani 1 1 d . . . . .
H15 H 0.3859 0.4103 0.3486 0.092 Uiso 1 1 calc R . . . .
C16 C 0.3181(2) 0.34382(19) 0.36796(19) 0.0685(14) Uani 1 1 d . . . . .
H16 H 0.3327 0.3203 0.3671 0.082 Uiso 1 1 calc R . . . .
C17 C 0.26567(19) 0.32441(17) 0.37986(16) 0.0579(11) Uani 1 1 d . . . . .
H17 H 0.2440 0.2876 0.3876 0.069 Uiso 1 1 calc R . . . .
C18 C 0.24405(17) 0.35828(15) 0.38072(13) 0.0460(9) Uani 1 1 d . . . . .
H18 H 0.2074 0.3444 0.3886 0.055 Uiso 1 1 calc R . . . .
C19 C 0.18988(15) 0.42732(15) 0.40267(12) 0.0387(8) Uani 1 1 d . . . . .
C20 C 0.13998(16) 0.38866(16) 0.38705(13) 0.0460(9) Uani 1 1 d . . . . .
H20 H 0.1370 0.3782 0.3590 0.055 Uiso 1 1 calc R . . . .
C21 C 0.09460(17) 0.36536(18) 0.41193(15) 0.0554(11) Uani 1 1 d . . . . .
H21 H 0.0607 0.3390 0.4010 0.066 Uiso 1 1 calc R . . . .
C22 C 0.09874(19) 0.3804(2) 0.45262(16) 0.0621(12) Uani 1 1 d . . . . .
H22 H 0.0675 0.3646 0.4697 0.075 Uiso 1 1 calc R . . . .
C23 C 0.14841(19) 0.41873(18) 0.46899(14) 0.0546(10) Uani 1 1 d . . . . .
H23 H 0.1511 0.4288 0.4971 0.066 Uiso 1 1 calc R . . . .
C24 C 0.19380(17) 0.44202(16) 0.44403(12) 0.0442(9) Uani 1 1 d . . . . .
H24 H 0.2277 0.4681 0.4551 0.053 Uiso 1 1 calc R . . . .
C25 C 0.08946(14) 0.52821(14) 0.42925(11) 0.0348(7) Uani 1 1 d . . . . .
C26 C 0.10367(16) 0.49861(17) 0.40312(12) 0.0460(9) Uani 1 1 d . . . . .
H26 H 0.1366 0.4986 0.4075 0.055 Uiso 1 1 calc R . . . .
C27 C 0.07005(19) 0.46920(19) 0.37083(14) 0.0558(11) Uani 1 1 d . . . . .
H27 H 0.0798 0.4487 0.3534 0.067 Uiso 1 1 calc R . . . .
C28 C 0.02258(18) 0.46950(19) 0.36388(13) 0.0529(10) Uani 1 1 d . . . . .
H28 H -0.0002 0.4495 0.3416 0.063 Uiso 1 1 calc R . . . .
C29 C 0.00827(17) 0.49912(19) 0.38963(14) 0.0534(10) Uani 1 1 d . . . . .
H29 H -0.0245 0.4992 0.3850 0.064 Uiso 1 1 calc R . . . .
C30 C 0.04153(15) 0.52849(17) 0.42195(13) 0.0450(9) Uani 1 1 d . . . . .
H30 H 0.0317 0.5490 0.4393 0.054 Uiso 1 1 calc R . . . .
C31 C 0.12066(14) 0.51659(14) 0.51172(11) 0.0345(7) Uani 1 1 d . . . . .
C32 C 0.07067(15) 0.46917(15) 0.51461(12) 0.0413(8) Uani 1 1 d . . . . .
H32 H 0.0437 0.4610 0.4943 0.050 Uiso 1 1 calc R . . . .
C33 C 0.06047(17) 0.43390(17) 0.54726(14) 0.0487(10) Uani 1 1 d . . . . .
H33 H 0.0265 0.4015 0.5492 0.058 Uiso 1 1 calc R . . . .
C34 C 0.09954(19) 0.44584(18) 0.57676(14) 0.0541(10) Uani 1 1 d . . . . .
H34 H 0.0922 0.4219 0.5993 0.065 Uiso 1 1 calc R . . . .
C35 C 0.1495(2) 0.49253(18) 0.57372(14) 0.0563(11) Uani 1 1 d . . . . .
H35 H 0.1765 0.5004 0.5939 0.068 Uiso 1 1 calc R . . . .
C36 C 0.15985(16) 0.52785(16) 0.54103(13) 0.0464(9) Uani 1 1 d . . . . .
H36 H 0.1941 0.5599 0.5389 0.056 Uiso 1 1 calc R . . . .
C37 C 0.10754(14) 0.60680(15) 0.49166(11) 0.0361(7) Uani 1 1 d . . . . .
C38 C 0.07524(15) 0.59199(16) 0.52679(12) 0.0414(8) Uani 1 1 d . . . . .
H38 H 0.0676 0.5601 0.5414 0.050 Uiso 1 1 calc R . . . .
C39 C 0.05415(17) 0.62394(18) 0.54053(13) 0.0503(10) Uani 1 1 d . . . . .
H39 H 0.0321 0.6136 0.5644 0.060 Uiso 1 1 calc R . . . .
C40 C 0.06508(18) 0.67030(18) 0.51972(15) 0.0531(10) Uani 1 1 d . . . . .
H40 H 0.0509 0.6921 0.5294 0.064 Uiso 1 1 calc R . . . .
C41 C 0.09682(19) 0.68503(19) 0.48469(15) 0.0551(11) Uani 1 1 d . . . . .
H41 H 0.1039 0.7167 0.4700 0.066 Uiso 1 1 calc R . . . .
C42 C 0.11826(17) 0.65382(17) 0.47100(13) 0.0470(9) Uani 1 1 d . . . . .
H42 H 0.1406 0.6646 0.4472 0.056 Uiso 1 1 calc R . . . .
C43 C 0.38539(15) 0.72960(15) 0.58664(11) 0.0375(7) Uani 1 1 d . . . . .
C44 C 0.37640(18) 0.75357(16) 0.62076(12) 0.0455(9) Uani 1 1 d . . . . .
H44 H 0.3422 0.7362 0.6340 0.055 Uiso 1 1 calc R . . . .
C45 C 0.4174(2) 0.80280(18) 0.63537(14) 0.0618(13) Uani 1 1 d . . . . .
H45 H 0.4113 0.8189 0.6588 0.074 Uiso 1 1 calc R . . . .
C46 C 0.4667(2) 0.82822(19) 0.61609(16) 0.0694(14) Uani 1 1 d . . . . .
H46 H 0.4945 0.8620 0.6262 0.083 Uiso 1 1 calc R . . . .
C47 C 0.4760(2) 0.8050(2) 0.58212(15) 0.0644(13) Uani 1 1 d . . . . .
H47 H 0.5102 0.8228 0.5689 0.077 Uiso 1 1 calc R . . . .
C48 C 0.43575(17) 0.75620(17) 0.56733(13) 0.0501(10) Uani 1 1 d . . . . .
H48 H 0.4423 0.7405 0.5438 0.060 Uiso 1 1 calc R . . . .
C49 C 0.2465(6) 0.3881(7) 0.6200(5) 0.127(4) Uani 0.473(5) 1 d D U . A 1
H49A H 0.2749 0.4016 0.5990 0.190 Uiso 0.473(5) 1 d R . . A 1
H49B H 0.2295 0.3486 0.6218 0.190 Uiso 0.473(5) 1 d R . . A 1
H49C H 0.2624 0.4041 0.6467 0.190 Uiso 0.473(5) 1 d R . . A 1
C49A C 0.2066(6) 0.3675(5) 0.5781(4) 0.121(4) Uani 0.527(5) 1 d D U . A 2
H49D H 0.1678 0.3495 0.5838 0.182 Uiso 0.527(5) 1 calc GR . . A 2
H49E H 0.2215 0.4067 0.5770 0.182 Uiso 0.527(5) 1 calc GR . . A 2
H49F H 0.2247 0.3588 0.6000 0.182 Uiso 0.527(5) 1 calc GR . . A 2
C50 C 0.2041(6) 0.4032(6) 0.6082(5) 0.132(4) Uani 0.473(5) 1 d D U . A 1
H50A H 0.2213 0.4403 0.5969 0.159 Uiso 0.473(5) 1 calc R . . A 1
H50B H 0.1818 0.4008 0.6323 0.159 Uiso 0.473(5) 1 calc R . . A 1
C50A C 0.2159(4) 0.3478(7) 0.5369(5) 0.139(3) Uani 0.527(5) 1 d D U . A 2
H50C H 0.2377 0.3301 0.5408 0.167 Uiso 0.527(5) 1 calc R . . A 2
H50D H 0.2353 0.3786 0.5178 0.167 Uiso 0.527(5) 1 calc R . . A 2
C51 C 0.1678(5) 0.3592(6) 0.5735(4) 0.118(3) Uani 0.473(5) 1 d D U . A 1
H51A H 0.1689 0.3773 0.5473 0.142 Uiso 0.473(5) 1 calc R . . A 1
H51B H 0.1810 0.3336 0.5686 0.142 Uiso 0.473(5) 1 calc R . . A 1
C51A C 0.1590(4) 0.3068(4) 0.5193(3) 0.083(2) Uani 0.527(5) 1 d D U . A 2
H51C H 0.1578 0.3137 0.4896 0.099 Uiso 0.527(5) 1 calc R . . A 2
H51D H 0.1524 0.2696 0.5226 0.099 Uiso 0.527(5) 1 calc R . . A 2
C52 C 0.1108(5) 0.3300(6) 0.5910(4) 0.130(3) Uani 0.473(5) 1 d D U . A 1
H52A H 0.1029 0.3567 0.6039 0.156 Uiso 0.473(5) 1 calc R . . A 1
H52B H 0.1083 0.3044 0.6125 0.156 Uiso 0.473(5) 1 calc R . . A 1
C52A C 0.1171(4) 0.3123(4) 0.5409(4) 0.094(2) Uani 0.527(5) 1 d D U . A 2
H52C H 0.1239 0.3072 0.5700 0.113 Uiso 0.527(5) 1 calc R . . A 2
H52D H 0.1302 0.3514 0.5383 0.113 Uiso 0.527(5) 1 calc R . . A 2
C53 C 0.0690(4) 0.2993(5) 0.5578(4) 0.083(2) Uani 0.473(5) 1 d D U . A 1
H53A H 0.0608 0.3243 0.5424 0.100 Uiso 0.473(5) 1 calc R . . A 1
H53B H 0.0351 0.2709 0.5705 0.100 Uiso 0.473(5) 1 calc R . . A 1
C53A C 0.0602(4) 0.2897(5) 0.5401(4) 0.092(2) Uani 0.527(5) 1 d D U . A 2
H53C H 0.0532 0.3201 0.5431 0.110 Uiso 0.527(5) 1 calc R . . A 2
H53D H 0.0459 0.2673 0.5653 0.110 Uiso 0.527(5) 1 calc R . . A 2
C54 C 0.0921(7) 0.2735(7) 0.5283(4) 0.105(3) Uani 0.473(5) 1 d D U . A 1
H54A H 0.0776 0.2713 0.5005 0.158 Uiso 0.473(5) 1 calc GR . . A 1
H54B H 0.0817 0.2371 0.5379 0.158 Uiso 0.473(5) 1 calc GR . . A 1
H54C H 0.1316 0.2957 0.5276 0.158 Uiso 0.473(5) 1 calc GR . . A 1
C54A C 0.0259(5) 0.2555(5) 0.5045(4) 0.102(3) Uani 0.527(5) 1 d D U . A 2
H54D H 0.0436 0.2725 0.4784 0.153 Uiso 0.527(5) 1 calc GR . . A 2
H54E H -0.0097 0.2528 0.5057 0.153 Uiso 0.527(5) 1 calc GR . . A 2
H54F H 0.0215 0.2193 0.5062 0.153 Uiso 0.527(5) 1 calc GR . . A 2
H H 0.3217(16) 0.5531(16) 0.4395(13) 0.041(11) Uiso 1 1 d . . . . .
HA H 0.4224(18) 0.6660(18) 0.4081(14) 0.053(13) Uiso 1 1 d . . . . .
HB H 0.272(2) 0.613(2) 0.4826(16) 0.065(14) Uiso 1 1 d . . . . .
HC H 0.3333 0.6667 0.355(3) 0.07(3) Uiso 1 3 d S T P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 Cu1 2.5648(8) 2_665 ?
Cu1 Cu1 2.5648(8) 3_565 ?
Cu1 Cu2 2.6017(7) . ?
Cu1 Cu3 2.5012(7) 2_665 ?
Cu1 Cu3 2.9314(7) . ?
Cu1 Cu4 2.7898(7) 2_665 ?
Cu1 S1 2.2620(9) . ?
Cu1 HA 1.63(5) . ?
Cu1 HC 1.63(4) . ?
Cu2 Cu3 2.4905(7) . ?
Cu2 Cu4 2.7921(7) 2_665 ?
Cu2 S1 2.2851(10) . ?
Cu2 P1 2.2363(10) . ?
Cu2 H 1.68(4) . ?
Cu3 Cu1 2.5011(7) 3_565 ?
Cu3 Cu4 2.4147(7) . ?
Cu3 Cu4 2.4706(7) 2_665 ?
Cu3 Cu5 2.5410(7) . ?
Cu3 H 1.70(4) . ?
Cu3 HB 1.71(5) . ?
Cu4 Cu1 2.7898(7) 3_565 ?
Cu4 Cu2 2.7920(7) 3_565 ?
Cu4 Cu3 2.4706(7) 3_565 ?
Cu4 P2 2.2400(9) . ?
Cu4 HB 1.76(5) . ?
Cu5 Cu3 2.5411(7) 2_665 ?
Cu5 Cu3 2.5411(7) 3_565 ?
Cu5 P3 2.2291(16) . ?
Cu5 HB 1.70(5) . ?
Cl1 C2 1.751(5) . ?
S1 C1 1.772(4) . ?
P1 C7 1.825(4) . ?
P1 C13 1.828(4) . ?
P1 C19 1.825(4) . ?
P2 C25 1.832(4) . ?
P2 C31 1.832(3) . ?
P2 C37 1.837(4) . ?
P3 C43 1.824(4) . ?
P3 C43 1.824(4) 3_565 ?
P3 C43 1.824(4) 2_665 ?
F1 C4 1.366(5) . ?
C1 C2 1.395(5) . ?
C1 C6 1.395(6) . ?
C2 C3 1.373(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.363(8) . ?
C4 C5 1.374(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(5) . ?
C7 C12 1.379(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.371(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.382(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(6) . ?
C13 C18 1.390(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.368(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(5) . ?
C19 C24 1.395(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.383(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.376(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(5) . ?
C25 C30 1.393(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.386(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.379(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.389(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.383(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.379(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.390(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(6) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(5) . ?
C37 C42 1.392(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.376(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.383(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.383(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.392(5) . ?
C43 C48 1.395(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.388(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.370(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.380(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.376(6) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9798 . ?
C49 H49B 0.9803 . ?
C49 H49C 0.9802 . ?
C49 C50 1.526(10) . ?
C49A H49D 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
C49A C50A 1.523(9) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.617(9) . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.560(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.520(9) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C51A C52A 1.461(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(9) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.417(8) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.545(9) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C53A C54A 1.517(9) . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?

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
Cu1 Cu1 Cu1 60.0 2_665 3_565 ?
Cu1 Cu1 Cu2 75.49(3) 3_565 . ?
Cu1 Cu1 Cu2 134.61(3) 2_665 . ?
Cu1 Cu1 Cu3 53.635(16) 3_565 . ?
Cu1 Cu1 Cu3 90.635(15) 2_665 . ?
Cu1 Cu1 Cu4 118.868(14) 2_665 2_665 ?
Cu1 Cu1 Cu4 104.719(18) 3_565 2_665 ?
Cu1 Cu1 HA 138.7(16) 3_565 . ?
Cu1 Cu1 HA 104.6(16) 2_665 . ?
Cu1 Cu1 HC 38.0(17) 2_665 . ?
Cu1 Cu1 HC 38.0(17) 3_565 . ?
Cu2 Cu1 Cu3 53.096(17) . . ?
Cu2 Cu1 Cu4 62.264(18) . 2_665 ?
Cu2 Cu1 HA 102.9(16) . . ?
Cu2 Cu1 HC 107.58(12) . . ?
Cu3 Cu1 Cu1 70.694(19) 2_665 2_665 ?
Cu3 Cu1 Cu1 101.253(16) 2_665 3_565 ?
Cu3 Cu1 Cu2 112.90(2) 2_665 . ?
Cu3 Cu1 Cu3 71.28(2) 2_665 . ?
Cu3 Cu1 Cu4 53.972(17) 2_665 2_665 ?
Cu3 Cu1 HA 40.2(16) 2_665 . ?
Cu3 Cu1 HA 91.7(16) . . ?
Cu3 Cu1 HC 90(2) . . ?
Cu3 Cu1 HC 106(2) 2_665 . ?
Cu4 Cu1 Cu3 51.094(16) 2_665 . ?
Cu4 Cu1 HA 45.8(16) 2_665 . ?
Cu4 Cu1 HC 139(3) 2_665 . ?
S1 Cu1 Cu1 114.27(3) . 3_565 ?
S1 Cu1 Cu1 151.54(2) . 2_665 ?
S1 Cu1 Cu2 55.52(3) . . ?
S1 Cu1 Cu3 108.13(3) . . ?
S1 Cu1 Cu3 135.00(3) . 2_665 ?
S1 Cu1 Cu4 89.56(3) . 2_665 ?
S1 Cu1 HA 96.3(16) . . ?
S1 Cu1 HC 119(2) . . ?
HA Cu1 HC 143(2) . . ?
Cu1 Cu2 Cu4 62.175(18) . 2_665 ?
Cu1 Cu2 H 90.9(14) . . ?
Cu3 Cu2 Cu1 70.25(2) . . ?
Cu3 Cu2 Cu4 55.413(17) . 2_665 ?
Cu3 Cu2 H 42.9(14) . . ?
Cu4 Cu2 H 35.7(14) 2_665 . ?
S1 Cu2 Cu1 54.68(3) . . ?
S1 Cu2 Cu3 124.28(3) . . ?
S1 Cu2 Cu4 89.04(3) . 2_665 ?
S1 Cu2 H 124.2(14) . . ?
P1 Cu2 Cu1 152.64(3) . . ?
P1 Cu2 Cu3 117.56(3) . . ?
P1 Cu2 Cu4 144.85(3) . 2_665 ?
P1 Cu2 S1 115.36(4) . . ?
P1 Cu2 H 112.7(14) . . ?
Cu1 Cu3 Cu1 55.66(2) 3_565 . ?
Cu1 Cu3 Cu5 110.62(2) 3_565 . ?
Cu1 Cu3 H 120.3(14) 3_565 . ?
Cu1 Cu3 H 79.8(14) . . ?
Cu1 Cu3 HB 110.6(17) 3_565 . ?
Cu1 Cu3 HB 134.7(17) . . ?
Cu2 Cu3 Cu1 78.64(2) . 3_565 ?
Cu2 Cu3 Cu1 56.649(17) . . ?
Cu2 Cu3 Cu5 143.44(2) . . ?
Cu2 Cu3 H 42.2(14) . . ?
Cu2 Cu3 HB 168.0(17) . . ?
Cu4 Cu3 Cu1 69.13(2) . 3_565 ?
Cu4 Cu3 Cu1 118.93(2) . . ?
Cu4 Cu3 Cu1 61.489(18) 2_665 . ?
Cu4 Cu3 Cu1 117.14(2) 2_665 3_565 ?
Cu4 Cu3 Cu2 68.50(2) 2_665 . ?
Cu4 Cu3 Cu2 136.50(3) . . ?
Cu4 Cu3 Cu4 153.08(3) . 2_665 ?
Cu4 Cu3 Cu5 76.215(18) 2_665 . ?
Cu4 Cu3 Cu5 77.198(18) . . ?
Cu4 Cu3 H 44.5(14) 2_665 . ?
Cu4 Cu3 H 157.9(14) . . ?
Cu4 Cu3 HB 111.6(17) 2_665 . ?
Cu4 Cu3 HB 46.6(17) . . ?
Cu5 Cu3 Cu1 98.26(2) . . ?
Cu5 Cu3 H 113.6(14) . . ?
Cu5 Cu3 HB 41.8(16) . . ?
H Cu3 HB 129(2) . . ?
Cu1 Cu4 Cu2 55.564(17) 3_565 3_565 ?
Cu1 Cu4 HB 97.6(17) 3_565 . ?
Cu2 Cu4 HB 133.0(16) 3_565 . ?
Cu3 Cu4 Cu1 56.896(18) . 3_565 ?
Cu3 Cu4 Cu1 67.415(19) 3_565 3_565 ?
Cu3 Cu4 Cu2 56.089(18) 3_565 3_565 ?
Cu3 Cu4 Cu2 109.33(2) . 3_565 ?
Cu3 Cu4 Cu3 81.36(3) . 3_565 ?
Cu3 Cu4 HB 44.9(16) . . ?
Cu3 Cu4 HB 78.8(16) 3_565 . ?
P2 Cu4 Cu1 133.19(3) . 3_565 ?
P2 Cu4 Cu2 107.86(3) . 3_565 ?
P2 Cu4 Cu3 145.01(3) . 3_565 ?
P2 Cu4 Cu3 132.66(3) . . ?
P2 Cu4 HB 117.4(16) . . ?
Cu3 Cu5 Cu3 77.61(3) . 2_665 ?
Cu3 Cu5 Cu3 77.61(3) 3_565 . ?
Cu3 Cu5 Cu3 77.61(3) 3_565 2_665 ?
Cu3 Cu5 HB 118.0(17) 2_665 . ?
Cu3 Cu5 HB 41.8(17) . . ?
Cu3 Cu5 HB 77.6(17) 3_565 . ?
P3 Cu5 Cu3 133.647(17) . 2_665 ?
P3 Cu5 Cu3 133.645(17) . . ?
P3 Cu5 Cu3 133.647(17) . 3_565 ?
P3 Cu5 HB 103.7(17) . . ?
Cu1 S1 Cu2 69.80(3) . . ?
C1 S1 Cu1 115.17(13) . . ?
C1 S1 Cu2 109.92(12) . . ?
C7 P1 Cu2 112.63(12) . . ?
C7 P1 C13 104.93(17) . . ?
C13 P1 Cu2 112.18(12) . . ?
C19 P1 Cu2 118.23(12) . . ?
C19 P1 C7 103.20(17) . . ?
C19 P1 C13 104.40(17) . . ?
C25 P2 Cu4 113.80(11) . . ?
C25 P2 C37 103.12(16) . . ?
C31 P2 Cu4 116.95(12) . . ?
C31 P2 C25 104.38(16) . . ?
C31 P2 C37 102.38(16) . . ?
C37 P2 Cu4 114.54(12) . . ?
C43 P3 Cu5 114.14(12) 3_565 . ?
C43 P3 Cu5 114.14(12) . . ?
C43 P3 Cu5 114.14(12) 2_665 . ?
C43 P3 C43 104.43(14) . 3_565 ?
C43 P3 C43 104.43(14) 2_665 . ?
C43 P3 C43 104.43(14) 2_665 3_565 ?
C2 C1 S1 120.4(3) . . ?
C2 C1 C6 116.3(4) . . ?
C6 C1 S1 123.1(3) . . ?
C1 C2 Cl1 119.6(3) . . ?
C3 C2 Cl1 117.6(4) . . ?
C3 C2 C1 122.7(4) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 C2 118.4(4) . . ?
C4 C3 H3 120.8 . . ?
F1 C4 C5 118.8(5) . . ?
C3 C4 F1 119.1(4) . . ?
C3 C4 C5 122.1(4) . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.4(4) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 H6 119.0 . . ?
C5 C6 C1 122.0(4) . . ?
C5 C6 H6 119.0 . . ?
C8 C7 P1 116.9(3) . . ?
C12 C7 P1 123.5(3) . . ?
C12 C7 C8 119.5(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.2(4) . . ?
C9 C8 H8 119.9 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(5) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(4) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.9(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 120.0(4) . . ?
C7 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 P1 117.8(3) . . ?
C14 C13 C18 118.7(4) . . ?
C18 C13 P1 123.4(3) . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.3(5) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0(4) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(4) . . ?
C18 C17 H17 119.9 . . ?
C13 C18 H18 119.8 . . ?
C17 C18 C13 120.4(4) . . ?
C17 C18 H18 119.8 . . ?
C20 C19 P1 122.5(3) . . ?
C20 C19 C24 119.1(4) . . ?
C24 C19 P1 118.4(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.7(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.7(4) . . ?
C24 C23 H23 120.2 . . ?
C19 C24 H24 119.9 . . ?
C23 C24 C19 120.3(4) . . ?
C23 C24 H24 119.9 . . ?
C26 C25 P2 117.9(3) . . ?
C30 C25 P2 123.1(3) . . ?
C30 C25 C26 119.0(4) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.3(4) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 119.8 . . ?
C30 C29 C28 120.3(4) . . ?
C30 C29 H29 119.8 . . ?
C25 C30 H30 119.8 . . ?
C29 C30 C25 120.3(4) . . ?
C29 C30 H30 119.8 . . ?
C32 C31 P2 122.4(3) . . ?
C36 C31 P2 117.7(3) . . ?
C36 C31 C32 119.8(3) . . ?
C31 C32 H32 120.1 . . ?
C33 C32 C31 119.8(4) . . ?
C33 C32 H32 120.1 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.3(4) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 120.1 . . ?
C34 C35 C36 119.8(4) . . ?
C36 C35 H35 120.1 . . ?
C31 C36 C35 120.2(4) . . ?
C31 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C38 C37 P2 122.9(3) . . ?
C42 C37 P2 118.4(3) . . ?
C42 C37 C38 118.7(3) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0(4) . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.1 . . ?
C39 C40 C41 119.7(4) . . ?
C41 C40 H40 120.1 . . ?
C40 C41 H41 119.9 . . ?
C40 C41 C42 120.2(4) . . ?
C42 C41 H41 119.9 . . ?
C37 C42 H42 119.6 . . ?
C41 C42 C37 120.8(4) . . ?
C41 C42 H42 119.6 . . ?
C44 C43 P3 123.4(3) . . ?
C44 C43 C48 118.9(4) . . ?
C48 C43 P3 117.6(3) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0(4) . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 119.9 . . ?
C46 C45 C44 120.2(4) . . ?
C46 C45 H45 119.9 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.3(4) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.1(5) . . ?
C48 C47 H47 119.9 . . ?
C43 C48 H48 119.8 . . ?
C47 C48 C43 120.4(4) . . ?
C47 C48 H48 119.8 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.4 . . ?
C50 C49 H49A 109.4 . . ?
C50 C49 H49B 109.4 . . ?
C50 C49 H49C 109.7 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C50A C49A H49D 109.5 . . ?
C50A C49A H49E 109.5 . . ?
C50A C49A H49F 109.5 . . ?
C49 C50 H50A 110.9 . . ?
C49 C50 H50B 110.9 . . ?
C49 C50 C51 104.2(8) . . ?
H50A C50 H50B 108.9 . . ?
C51 C50 H50A 110.9 . . ?
C51 C50 H50B 110.9 . . ?
C49A C50A H50C 110.3 . . ?
C49A C50A H50D 110.3 . . ?
C49A C50A C51A 106.9(7) . . ?
H50C C50A H50D 108.6 . . ?
C51A C50A H50C 110.3 . . ?
C51A C50A H50D 110.3 . . ?
C50 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
C52 C51 C50 105.2(8) . . ?
C52 C51 H51A 110.7 . . ?
C52 C51 H51B 110.7 . . ?
C50A C51A H51C 109.6 . . ?
C50A C51A H51D 109.6 . . ?
H51C C51A H51D 108.1 . . ?
C52A C51A C50A 110.2(7) . . ?
C52A C51A H51C 109.6 . . ?
C52A C51A H51D 109.6 . . ?
C51 C52 H52A 109.3 . . ?
C51 C52 H52B 109.3 . . ?
C51 C52 C53 111.7(8) . . ?
H52A C52 H52B 107.9 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C51A C52A H52C 102.2 . . ?
C51A C52A H52D 102.2 . . ?
H52C C52A H52D 104.8 . . ?
C53A C52A C51A 139.3(9) . . ?
C53A C52A H52C 102.2 . . ?
C53A C52A H52D 102.2 . . ?
C52 C53 H53A 110.0 . . ?
C52 C53 H53B 110.0 . . ?
C52 C53 C54 108.4(8) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.0 . . ?
C54 C53 H53B 110.0 . . ?
C52A C53A H53C 106.8 . . ?
C52A C53A H53D 106.8 . . ?
C52A C53A C54A 122.1(8) . . ?
H53C C53A H53D 106.6 . . ?
C54A C53A H53C 106.8 . . ?
C54A C53A H53D 106.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 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
Cu1 S1 C1 C2 161.8(3) . . . . ?
Cu1 S1 C1 C6 -14.2(4) . . . . ?
Cu2 S1 C1 C2 -121.8(3) . . . . ?
Cu2 S1 C1 C6 62.1(3) . . . . ?
Cu2 P1 C7 C8 -62.4(3) . . . . ?
Cu2 P1 C7 C12 113.7(3) . . . . ?
Cu2 P1 C13 C14 -32.0(4) . . . . ?
Cu2 P1 C13 C18 146.8(3) . . . . ?
Cu2 P1 C19 C20 151.9(3) . . . . ?
Cu2 P1 C19 C24 -27.5(4) . . . . ?
Cu4 P2 C25 C26 46.7(3) . . . . ?
Cu4 P2 C25 C30 -131.6(3) . . . . ?
Cu4 P2 C31 C32 -150.3(3) . . . . ?
Cu4 P2 C31 C36 31.8(3) . . . . ?
Cu4 P2 C37 C38 -136.8(3) . . . . ?
Cu4 P2 C37 C42 43.9(3) . . . . ?
Cu5 P3 C43 C44 138.5(3) . . . . ?
Cu5 P3 C43 C48 -37.8(3) . . . . ?
Cl1 C2 C3 C4 -178.6(4) . . . . ?
S1 C1 C2 Cl1 2.2(5) . . . . ?
S1 C1 C2 C3 -175.4(4) . . . . ?
S1 C1 C6 C5 176.2(3) . . . . ?
P1 C7 C8 C9 176.8(3) . . . . ?
P1 C7 C12 C11 -176.6(3) . . . . ?
P1 C13 C14 C15 -178.9(5) . . . . ?
P1 C13 C18 C17 -179.3(3) . . . . ?
P1 C19 C20 C21 -178.8(3) . . . . ?
P1 C19 C24 C23 178.8(3) . . . . ?
P2 C25 C26 C27 -179.5(3) . . . . ?
P2 C25 C30 C29 179.3(3) . . . . ?
P2 C31 C32 C33 -177.1(3) . . . . ?
P2 C31 C36 C35 177.1(3) . . . . ?
P2 C37 C38 C39 -179.1(3) . . . . ?
P2 C37 C42 C41 178.6(4) . . . . ?
P3 C43 C44 C45 -177.1(3) . . . . ?
P3 C43 C48 C47 177.2(4) . . . . ?
F1 C4 C5 C6 179.8(4) . . . . ?
C1 C2 C3 C4 -0.9(8) . . . . ?
C2 C1 C6 C5 -0.1(6) . . . . ?
C2 C3 C4 F1 -179.0(5) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C1 -0.7(7) . . . . ?
C6 C1 C2 Cl1 178.5(3) . . . . ?
C6 C1 C2 C3 0.9(6) . . . . ?
C7 P1 C13 C14 90.6(4) . . . . ?
C7 P1 C13 C18 -90.6(4) . . . . ?
C7 P1 C19 C20 26.9(4) . . . . ?
C7 P1 C19 C24 -152.6(3) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C7 C12 C11 -0.6(6) . . . . ?
C8 C9 C10 C11 0.4(8) . . . . ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C11 C12 C7 0.6(7) . . . . ?
C12 C7 C8 C9 0.5(6) . . . . ?
C13 P1 C7 C8 175.3(3) . . . . ?
C13 P1 C7 C12 -8.6(4) . . . . ?
C13 P1 C19 C20 -82.6(4) . . . . ?
C13 P1 C19 C24 98.0(3) . . . . ?
C13 C14 C15 C16 -2.5(9) . . . . ?
C14 C13 C18 C17 -0.5(6) . . . . ?
C14 C15 C16 C17 1.0(9) . . . . ?
C15 C16 C17 C18 0.8(8) . . . . ?
C16 C17 C18 C13 -1.0(7) . . . . ?
C18 C13 C14 C15 2.3(7) . . . . ?
C19 P1 C7 C8 66.2(3) . . . . ?
C19 P1 C7 C12 -117.7(3) . . . . ?
C19 P1 C13 C14 -161.2(4) . . . . ?
C19 P1 C13 C18 17.6(4) . . . . ?
C19 C20 C21 C22 -0.1(7) . . . . ?
C20 C19 C24 C23 -0.6(6) . . . . ?
C20 C21 C22 C23 -0.4(8) . . . . ?
C21 C22 C23 C24 0.4(8) . . . . ?
C22 C23 C24 C19 0.1(7) . . . . ?
C24 C19 C20 C21 0.6(6) . . . . ?
C25 P2 C31 C32 -23.6(3) . . . . ?
C25 P2 C31 C36 158.5(3) . . . . ?
C25 P2 C37 C38 99.0(3) . . . . ?
C25 P2 C37 C42 -80.3(3) . . . . ?
C25 C26 C27 C28 0.9(7) . . . . ?
C26 C25 C30 C29 1.0(6) . . . . ?
C26 C27 C28 C29 -0.5(7) . . . . ?
C27 C28 C29 C30 0.4(7) . . . . ?
C28 C29 C30 C25 -0.7(7) . . . . ?
C30 C25 C26 C27 -1.1(6) . . . . ?
C31 P2 C25 C26 -82.0(3) . . . . ?
C31 P2 C25 C30 99.8(3) . . . . ?
C31 P2 C37 C38 -9.2(4) . . . . ?
C31 P2 C37 C42 171.5(3) . . . . ?
C31 C32 C33 C34 0.2(6) . . . . ?
C32 C31 C36 C35 -0.9(6) . . . . ?
C32 C33 C34 C35 -1.1(7) . . . . ?
C33 C34 C35 C36 0.9(7) . . . . ?
C34 C35 C36 C31 0.1(7) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
C37 P2 C25 C26 171.4(3) . . . . ?
C37 P2 C25 C30 -6.9(4) . . . . ?
C37 P2 C31 C32 83.6(3) . . . . ?
C37 P2 C31 C36 -94.3(3) . . . . ?
C37 C38 C39 C40 -0.2(6) . . . . ?
C38 C37 C42 C41 -0.8(6) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C39 C40 C41 C42 -1.1(7) . . . . ?
C40 C41 C42 C37 1.2(7) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C43 P3 C43 C44 -96.2(2) 3_565 . . . ?
C43 P3 C43 C44 13.2(4) 2_665 . . . ?
C43 P3 C43 C48 87.5(4) 3_565 . . . ?
C43 P3 C43 C48 -163.1(3) 2_665 . . . ?
C43 C44 C45 C46 0.6(7) . . . . ?
C44 C43 C48 C47 0.7(6) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C45 C46 C47 C48 0.1(8) . . . . ?
C46 C47 C48 C43 -0.4(8) . . . . ?
C48 C43 C44 C45 -0.8(6) . . . . ?
C49 C50 C51 C52 120.3(14) . . . . ?
C49A C50A C51A C52A 16.1(17) . . . . ?
C50 C51 C52 C53 163.1(12) . . . . ?
C50A C51A C52A C53A 178.7(15) . . . . ?
C51 C52 C53 C54 39.3(18) . . . . ?
C51A C52A C53A C54A -14(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
