#------------------------------------------------------------------------------
#$Date: 2020-07-04 04:47:33 +0300 (Sat, 04 Jul 2020) $
#$Revision: 253724 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/50/4135079.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4135079
loop_
_publ_author_name
'Yan, Liang-Liang'
'Yao, Liao-Yuan'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Concentration- and Solvation-Induced Reversible Structural Transformation
 and Assembly of Polynuclear Gold(I) Sulfido Complexes.
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11560
_journal_page_last               11568
_journal_paper_doi               10.1021/jacs.0c04677
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C144 H126 Au12 N6 P12 S4, 4(Cl), 2(C H4 O)'
_chemical_formula_sum            'C146 H134 Au12 Cl4 N6 O2 P12 S4'
_chemical_formula_weight         5009.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 105.86(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   16.539(3)
_cell_length_b                   33.236(7)
_cell_length_c                   14.185(3)
_cell_measurement_reflns_used    154443
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      31.5
_cell_measurement_theta_min      0.406
_cell_volume                     7501(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            42526
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.177
_diffrn_reflns_theta_min         1.931
_exptl_absorpt_coefficient_mu    11.991
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellowgreen
_exptl_crystal_density_diffrn    2.218
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.831
_refine_diff_density_min         -14.627
_refine_diff_density_rms         0.915
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.194
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     840
_refine_ls_number_reflns         23696
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.194
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0779
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1201P)²+55.2518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1857
_refine_ls_wR_factor_ref         0.1859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                23589
_reflns_number_total             23696
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c04677_si_004.cif
_cod_data_source_block           p1_sq
_cod_depositor_comments
'Adding full bibliography for 4135076--4135079.cif.'
_cod_database_code               4135079
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C73-O1
 1.41 with sigma of 0.02
3.a Riding coordinates:
 N2(H2), N1(H1), N3(H3)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C29(H29), C15(H15), C4(H4), C69(H69), C26(H26), C68(H68), C33(H33),
 C17(H17), C13(H13), C16(H16), C19(H19), C49(H49), C27(H27), C3(H3A), C71(H71),
 C41(H41), C8(H8), C65(H65), C28(H28), C25(H25), C10(H10), C34(H34), C35(H35),
 C63(H63), C21(H21), C51(H51), C52(H52), C20(H20), C53(H53), C44(H44), C9(H9),
 C46(H46), C62(H62), C31(H31), C45(H45), C5(H5), C59(H59), C22(H22), C11(H11),
 C2(H2A), C7(H7), C61(H61), C55(H55), C38(H38), C64(H64), C67(H67), C43(H43),
 C57(H57), C50(H50), C32(H32), C37(H37), C1(H1A), C40(H40), C58(H58), C70(H70),
 C23(H23), C56(H56), C39(H39), C47(H47)
3.c Idealised Me refined as rotating group:
 C73(H73A,H73B,H73C)
3.d Idealised tetrahedral OH refined as rotating group:
 O1(H1B)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Au4 Au 0.54800(2) 0.07939(2) 0.52135(2) 0.01725(7) Uani 1 1 d . . . . .
Au5 Au 0.36829(2) 0.10687(2) 0.53688(2) 0.01646(6) Uani 1 1 d . . . . .
Au2 Au 0.66932(2) 0.01499(2) 0.77308(2) 0.01650(6) Uani 1 1 d . . . . .
Au1 Au 0.53232(2) 0.07544(2) 0.75805(2) 0.01667(7) Uani 1 1 d . . . . .
Au3 Au 0.65491(2) 0.00614(2) 0.54726(2) 0.01627(6) Uani 1 1 d . . . . .
Au6 Au 0.31384(2) 0.07584(2) 0.32497(2) 0.01722(7) Uani 1 1 d . . . . .
S2 S 0.45586(10) 0.05407(5) 0.60469(11) 0.0167(3) Uani 1 1 d . . . . .
S1 S 0.58662(10) -0.02570(5) 0.65214(11) 0.0160(2) Uani 1 1 d . . . . .
P3 P 0.72052(11) 0.03003(5) 0.43806(12) 0.0176(3) Uani 1 1 d . . . . .
P1 P 0.59850(11) 0.09659(5) 0.91094(12) 0.0168(3) Uani 1 1 d . . . . .
P5 P 0.29094(11) 0.16225(5) 0.48296(12) 0.0171(3) Uani 1 1 d . . . . .
P2 P 0.74674(11) 0.04866(5) 0.90457(12) 0.0166(3) Uani 1 1 d . . . . .
P4 P 0.62806(11) 0.10609(5) 0.43118(13) 0.0187(3) Uani 1 1 d . . . . .
P6 P 0.21370(11) 0.12380(5) 0.28850(13) 0.0183(3) Uani 1 1 d . . . . .
N2 N 0.6748(4) 0.07119(18) 0.3774(4) 0.0183(10) Uani 1 1 d . . . . .
H2 H 0.708268 0.082612 0.348723 0.022 Uiso 1 1 d R . . . .
N1 N 0.6860(4) 0.07098(19) 0.9667(4) 0.0188(10) Uani 1 1 d . . . . .
H1 H 0.716689 0.085151 1.013733 0.023 Uiso 1 1 d R . . . .
N3 N 0.2244(4) 0.16083(18) 0.3700(4) 0.0194(10) Uani 1 1 d . . . . .
H3 H 0.228544 0.183171 0.341038 0.023 Uiso 1 1 d R . . . .
C12 C 0.5323(4) 0.0907(2) 0.9916(5) 0.0189(11) Uani 1 1 d . . . . .
C30 C 0.7156(4) -0.0077(2) 0.3448(5) 0.0193(11) Uani 1 1 d . . . . .
C14 C 0.8473(6) -0.0272(3) 1.1359(6) 0.0333(17) Uani 1 1 d . . . . .
H14 H 0.839203 -0.033984 1.196277 0.040 Uiso 1 1 calc R . . . .
C29 C 0.6590(5) -0.0050(2) 0.2530(5) 0.0221(12) Uani 1 1 d . . . . .
H29 H 0.628371 0.018516 0.233720 0.026 Uiso 1 1 calc R . . . .
C15 C 0.9096(6) -0.0468(2) 1.1024(7) 0.0347(19) Uani 1 1 d . . . . .
H15 H 0.941743 -0.066991 1.140101 0.042 Uiso 1 1 calc R . . . .
C60 C 0.2236(4) 0.17486(19) 0.5598(5) 0.0184(11) Uani 1 1 d . . . . .
C66 C 0.2042(4) 0.1477(2) 0.1706(5) 0.0184(11) Uani 1 1 d . . . . .
C4 C 0.6935(7) 0.2083(3) 0.9937(10) 0.043(2) Uani 1 1 d . . . . .
H4 H 0.727378 0.220434 1.049786 0.052 Uiso 1 1 calc R . . . .
C72 C 0.1106(4) 0.1028(2) 0.2707(5) 0.0205(12) Uani 1 1 d . . . . .
C69 C -0.0497(6) 0.0699(3) 0.2213(8) 0.0365(19) Uani 1 1 d . . . . .
H69 H -0.103169 0.058703 0.206921 0.044 Uiso 1 1 calc R . . . .
C26 C 0.7503(6) -0.0759(2) 0.3096(6) 0.0272(14) Uani 1 1 d . . . . .
H26 H 0.780535 -0.099521 0.328971 0.033 Uiso 1 1 calc R . . . .
C68 C 0.0176(7) 0.0463(4) 0.2249(13) 0.060(4) Uani 1 1 d . . . . .
H68 H 0.009986 0.019105 0.209451 0.072 Uiso 1 1 calc R . . . .
C33 C 1.0007(6) 0.0582(4) 0.5698(8) 0.040(2) Uani 1 1 d . . . . .
H33 H 1.056736 0.065115 0.597081 0.048 Uiso 1 1 calc R . . . .
C36 C 0.8310(4) 0.0401(2) 0.4887(5) 0.0210(12) Uani 1 1 d . . . . .
C17 C 0.8748(6) -0.0061(3) 0.9572(6) 0.0294(15) Uani 1 1 d . . . . .
H17 H 0.884051 0.001121 0.897680 0.035 Uiso 1 1 calc R . . . .
C13 C 0.7986(5) 0.0019(2) 1.0788(6) 0.0252(13) Uani 1 1 d . . . . .
H13 H 0.756241 0.014235 1.099954 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8218(4) 0.0850(2) 0.8847(6) 0.0211(12) Uani 1 1 d . . . . .
C16 C 0.9234(5) -0.0362(3) 1.0142(8) 0.0347(18) Uani 1 1 d . . . . .
H16 H 0.965018 -0.049044 0.992745 0.042 Uiso 1 1 calc R . . . .
C6 C 0.6245(5) 0.1494(2) 0.9117(6) 0.0240(13) Uani 1 1 d . . . . .
C19 C 0.8746(7) 0.1048(3) 0.9663(9) 0.043(2) Uani 1 1 d . . . . .
H19 H 0.868928 0.100646 1.028962 0.052 Uiso 1 1 calc R . . . .
C49 C 0.3265(5) 0.2422(2) 0.4462(6) 0.0258(14) Uani 1 1 d . . . . .
H49 H 0.268706 0.246430 0.427240 0.031 Uiso 1 1 calc R . . . .
C27 C 0.6938(6) -0.0733(2) 0.2170(6) 0.0277(15) Uani 1 1 d . . . . .
H27 H 0.686655 -0.094925 0.174053 0.033 Uiso 1 1 calc R . . . .
C3 C 0.6668(9) 0.2309(3) 0.9082(10) 0.050(3) Uani 1 1 d . . . . .
H3A H 0.680387 0.258023 0.908121 0.060 Uiso 1 1 calc R . . . .
C18 C 0.8118(5) 0.0131(2) 0.9897(5) 0.0210(12) Uani 1 1 d . . . . .
C71 C 0.0404(5) 0.1270(3) 0.2628(9) 0.037(2) Uani 1 1 d . . . . .
H71 H 0.047381 0.154538 0.273780 0.044 Uiso 1 1 calc R . . . .
C41 C 0.4844(5) 0.1460(3) 0.3296(6) 0.0275(14) Uani 1 1 d . . . . .
H41 H 0.458448 0.131715 0.369677 0.033 Uiso 1 1 calc R . . . .
C8 C 0.4135(6) 0.1130(3) 1.0472(7) 0.0356(18) Uani 1 1 d . . . . .
H8 H 0.373676 0.132531 1.048672 0.043 Uiso 1 1 calc R . . . .
C65 C 0.1907(6) 0.1884(2) 0.1554(6) 0.0288(15) Uani 1 1 d . . . . .
H65 H 0.191209 0.205530 0.207304 0.035 Uiso 1 1 calc R . . . .
C28 C 0.6482(5) -0.0381(3) 0.1891(6) 0.0263(14) Uani 1 1 d . . . . .
H28 H 0.610086 -0.036510 0.127382 0.032 Uiso 1 1 calc R . . . .
C25 C 0.7614(5) -0.0432(2) 0.3735(5) 0.0236(13) Uani 1 1 d . . . . .
H25 H 0.799435 -0.044889 0.435302 0.028 Uiso 1 1 calc R . . . .
C10 C 0.4755(5) 0.0472(3) 1.0971(7) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.475999 0.023109 1.130710 0.045 Uiso 1 1 calc R . . . .
C34 C 0.9652(7) 0.0605(5) 0.4705(9) 0.057(4) Uani 1 1 d . . . . .
H34 H 0.998156 0.067912 0.429670 0.068 Uiso 1 1 calc R . . . .
C35 C 0.8809(6) 0.0518(5) 0.4303(8) 0.056(4) Uani 1 1 d . . . . .
H35 H 0.857720 0.053867 0.362911 0.067 Uiso 1 1 calc R . . . .
C63 C 0.1769(6) 0.1782(3) -0.0173(6) 0.0298(15) Uani 1 1 d . . . . .
H63 H 0.167344 0.188616 -0.080315 0.036 Uiso 1 1 calc R . . . .
C21 C 0.9421(8) 0.1390(3) 0.8573(12) 0.052(3) Uani 1 1 d . . . . .
H21 H 0.981402 0.157514 0.848184 0.063 Uiso 1 1 calc R . . . .
C51 C 0.4671(5) 0.2672(2) 0.4671(7) 0.0287(15) Uani 1 1 d . . . . .
H51 H 0.502984 0.287720 0.459275 0.034 Uiso 1 1 calc R . . . .
C52 C 0.4994(5) 0.2309(3) 0.5090(7) 0.0316(16) Uani 1 1 d . . . . .
H52 H 0.557221 0.227305 0.531527 0.038 Uiso 1 1 calc R . . . .
C20 C 0.9350(8) 0.1305(4) 0.9505(13) 0.061(4) Uani 1 1 d . . . . .
H20 H 0.972268 0.142592 1.004167 0.073 Uiso 1 1 calc R . . . .
C42 C 0.5684(5) 0.1385(2) 0.3337(5) 0.0202(11) Uani 1 1 d . . . . .
C53 C 0.4455(5) 0.2000(2) 0.5175(7) 0.0279(14) Uani 1 1 d . . . . .
H53 H 0.467613 0.175689 0.545550 0.034 Uiso 1 1 calc R . . . .
C44 C 0.8362(7) 0.1778(4) 0.5213(10) 0.051(3) Uani 1 1 d . . . . .
H44 H 0.883786 0.184006 0.501280 0.062 Uiso 1 1 calc R . . . .
C9 C 0.4169(6) 0.0769(3) 1.0992(6) 0.0329(18) Uani 1 1 d . . . . .
H9 H 0.379008 0.072723 1.136059 0.039 Uiso 1 1 calc R . . . .
C46 C 0.7511(7) 0.1885(4) 0.6326(12) 0.059(4) Uani 1 1 d . . . . .
H46 H 0.740665 0.201791 0.685733 0.071 Uiso 1 1 calc R . . . .
C54 C 0.3598(4) 0.2048(2) 0.4848(5) 0.0213(12) Uani 1 1 d . . . . .
C62 C 0.1919(6) 0.1381(3) -0.0008(6) 0.0315(16) Uani 1 1 d . . . . .
H62 H 0.192470 0.121139 -0.052782 0.038 Uiso 1 1 calc R . . . .
C31 C 0.8680(7) 0.0352(5) 0.5867(7) 0.055(4) Uani 1 1 d . . . . .
H31 H 0.836815 0.024740 0.626616 0.066 Uiso 1 1 calc R . . . .
C48 C 0.7090(5) 0.1394(2) 0.4994(6) 0.0260(14) Uani 1 1 d . . . . .
C45 C 0.8209(9) 0.1980(3) 0.6026(12) 0.062(4) Uani 1 1 d . . . . .
H45 H 0.858032 0.217687 0.635574 0.074 Uiso 1 1 calc R . . . .
C5 C 0.6713(6) 0.1686(2) 0.9977(7) 0.0301(15) Uani 1 1 d . . . . .
H5 H 0.687091 0.154508 1.056596 0.036 Uiso 1 1 calc R . . . .
C59 C 0.1402(5) 0.1604(2) 0.5342(6) 0.0250(13) Uani 1 1 d . . . . .
H59 H 0.119165 0.146239 0.476063 0.030 Uiso 1 1 calc R . . . .
C22 C 0.8887(11) 0.1191(5) 0.7773(13) 0.069(4) Uani 1 1 d . . . . .
H22 H 0.893760 0.123553 0.714496 0.083 Uiso 1 1 calc R . . . .
C11 C 0.5338(5) 0.0541(3) 1.0437(6) 0.0265(14) Uani 1 1 d . . . . .
H11 H 0.573826 0.034632 1.042348 0.032 Uiso 1 1 calc R . . . .
C2 C 0.6197(8) 0.2126(3) 0.8230(9) 0.044(2) Uani 1 1 d . . . . .
H2A H 0.603203 0.227260 0.765133 0.053 Uiso 1 1 calc R . . . .
C7 C 0.4715(5) 0.1188(2) 0.9930(7) 0.0269(14) Uani 1 1 d . . . . .
H7 H 0.468989 0.142398 0.956897 0.032 Uiso 1 1 calc R . . . .
C61 C 0.2063(5) 0.1222(2) 0.0933(6) 0.0267(14) Uani 1 1 d . . . . .
H61 H 0.217168 0.094934 0.104352 0.032 Uiso 1 1 calc R . . . .
C55 C 0.2546(5) 0.1951(2) 0.6477(6) 0.0260(13) Uani 1 1 d . . . . .
H55 H 0.310134 0.203816 0.666048 0.031 Uiso 1 1 calc R . . . .
C38 C 0.5599(6) 0.1874(3) 0.2065(7) 0.0308(16) Uani 1 1 d . . . . .
H38 H 0.584429 0.200924 0.163930 0.037 Uiso 1 1 calc R . . . .
C64 C 0.1760(7) 0.2033(3) 0.0598(7) 0.0343(17) Uani 1 1 d . . . . .
H64 H 0.165468 0.230556 0.048168 0.041 Uiso 1 1 calc R . . . .
C67 C 0.0988(6) 0.0627(3) 0.2519(10) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.145003 0.046003 0.257114 0.055 Uiso 1 1 calc R . . . .
C43 C 0.7796(6) 0.1482(3) 0.4705(8) 0.037(2) Uani 1 1 d . . . . .
H43 H 0.790168 0.134776 0.417567 0.045 Uiso 1 1 calc R . . . .
C57 C 0.1209(6) 0.1879(3) 0.6833(7) 0.0305(15) Uani 1 1 d . . . . .
H57 H 0.086976 0.192271 0.724995 0.037 Uiso 1 1 calc R . . . .
C50 C 0.3811(5) 0.2726(2) 0.4370(7) 0.0303(15) Uani 1 1 d . . . . .
H50 H 0.359384 0.297180 0.410005 0.036 Uiso 1 1 calc R . . . .
C32 C 0.9517(8) 0.0457(6) 0.6275(8) 0.074(6) Uani 1 1 d . . . . .
H32 H 0.974671 0.044105 0.694987 0.089 Uiso 1 1 calc R . . . .
C37 C 0.6064(5) 0.1595(3) 0.2724(6) 0.0298(16) Uani 1 1 d . . . . .
H37 H 0.662571 0.154925 0.275549 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5968(7) 0.1716(3) 0.8240(7) 0.0336(17) Uani 1 1 d . . . . .
H1A H 0.563864 0.159399 0.767484 0.040 Uiso 1 1 calc R . . . .
C40 C 0.4396(6) 0.1752(3) 0.2645(7) 0.0337(17) Uani 1 1 d . . . . .
H40 H 0.384190 0.180903 0.262957 0.040 Uiso 1 1 calc R . . . .
C58 C 0.0894(5) 0.1674(3) 0.5968(7) 0.0330(17) Uani 1 1 d . . . . .
H58 H 0.034271 0.158125 0.579897 0.040 Uiso 1 1 calc R . . . .
C70 C -0.0391(5) 0.1108(3) 0.2388(8) 0.036(2) Uani 1 1 d . . . . .
H70 H -0.085492 0.127172 0.234468 0.044 Uiso 1 1 calc R . . . .
C23 C 0.8281(8) 0.0926(4) 0.7915(8) 0.045(2) Uani 1 1 d . . . . .
H23 H 0.791756 0.079914 0.738000 0.054 Uiso 1 1 calc R . . . .
C56 C 0.2031(6) 0.2023(3) 0.7089(6) 0.0331(17) Uani 1 1 d . . . . .
H56 H 0.223618 0.216744 0.766669 0.040 Uiso 1 1 calc R . . . .
C39 C 0.4763(5) 0.1951(3) 0.2040(6) 0.0293(15) Uani 1 1 d . . . . .
H39 H 0.445689 0.214084 0.160392 0.035 Uiso 1 1 calc R . . . .
C47 C 0.6954(6) 0.1587(3) 0.5828(8) 0.039(2) Uani 1 1 d . . . . .
H47 H 0.649235 0.151539 0.604768 0.047 Uiso 1 1 calc R . . . .
Cl2 Cl 0.09679(12) 0.23280(6) 0.34192(15) 0.0280(3) Uani 1 1 d . . . . .
Cl1 Cl 0.74057(12) 0.09221(6) 0.19285(12) 0.0246(3) Uani 1 1 d . . . . .
O1 O 0.9644(9) 0.2486(9) 0.9646(14) 0.143(10) Uani 1 1 d D . . . .
H1B H 1.005865 0.239521 0.950934 0.214 Uiso 1 1 calc GR . . . .
C73 C 0.8906(12) 0.2398(7) 0.8866(15) 0.084(5) Uani 1 1 d D . . . .
H73A H 0.877175 0.262471 0.843206 0.126 Uiso 1 1 calc GR . . . .
H73B H 0.844339 0.234362 0.913490 0.126 Uiso 1 1 calc GR . . . .
H73C H 0.900806 0.216679 0.850944 0.126 Uiso 1 1 calc GR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -2.0133 8.8022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Au3 Au4 Au5 139.810(12) . . ?
S2 Au4 Au5 46.61(4) . . ?
S2 Au4 Au3 95.23(4) . . ?
P4 Au4 Au5 129.14(5) . . ?
P4 Au4 Au3 88.33(5) . . ?
P4 Au4 S2 175.24(6) . . ?
Au6 Au5 Au4 82.25(3) . . ?
S2 Au5 Au4 47.01(4) . . ?
S2 Au5 Au6 97.77(4) . . ?
P5 Au5 Au4 131.85(5) . . ?
P5 Au5 Au6 87.40(5) . . ?
P5 Au5 S2 174.21(6) . . ?
Au1 Au2 Au3 98.31(3) . . ?
Au1 Au2 Au6 135.983(18) . 3_656 ?
Au3 Au2 Au6 59.313(9) . 3_656 ?
S1 Au2 Au1 93.26(4) . . ?
S1 Au2 Au3 47.85(4) . . ?
S1 Au2 Au6 43.03(4) . 3_656 ?
P2 Au2 Au1 88.48(5) . . ?
P2 Au2 Au3 138.99(5) . . ?
P2 Au2 Au6 134.07(4) . 3_656 ?
P2 Au2 S1 172.57(6) . . ?
S2 Au1 Au2 93.99(4) . . ?
P1 Au1 Au2 88.95(5) . . ?
P1 Au1 S2 175.98(6) . . ?
Au4 Au3 Au2 85.79(2) . . ?
Au4 Au3 Au6 139.269(17) . 3_656 ?
Au2 Au3 Au6 63.529(13) . 3_656 ?
S1 Au3 Au4 94.27(4) . . ?
S1 Au3 Au2 46.90(4) . . ?
S1 Au3 Au6 45.34(4) . 3_656 ?
P3 Au3 Au4 90.48(5) . . ?
P3 Au3 Au2 138.02(5) . . ?
P3 Au3 Au6 130.21(5) . 3_656 ?
P3 Au3 S1 173.59(6) . . ?
Au5 Au6 Au2 132.079(11) . 3_656 ?
Au5 Au6 Au3 77.009(17) . 3_656 ?
Au3 Au6 Au2 57.155(16) 3_656 3_656 ?
S1 Au6 Au5 95.62(5) 3_656 . ?
S1 Au6 Au2 43.33(4) 3_656 3_656 ?
S1 Au6 Au3 46.58(4) 3_656 3_656 ?
P6 Au6 Au5 89.30(5) . . ?
P6 Au6 Au2 132.65(5) . 3_656 ?
P6 Au6 Au3 135.97(5) . 3_656 ?
P6 Au6 S1 175.02(6) . 3_656 ?
Au5 S2 Au4 86.38(6) . . ?
Au1 S2 Au4 95.82(6) . . ?
Au1 S2 Au5 106.15(7) . . ?
Au2 S1 Au3 85.26(5) . . ?
Au6 S1 Au2 93.64(6) 3_656 . ?
Au6 S1 Au3 88.07(6) 3_656 . ?
N2 P3 Au3 113.7(2) . . ?
N2 P3 C30 105.4(3) . . ?
N2 P3 C36 108.6(3) . . ?
C30 P3 Au3 108.8(2) . . ?
C36 P3 Au3 114.5(2) . . ?
C36 P3 C30 105.0(3) . . ?
N1 P1 Au1 115.1(2) . . ?
N1 P1 C12 104.0(3) . . ?
N1 P1 C6 108.5(4) . . ?
C12 P1 Au1 110.9(2) . . ?
C12 P1 C6 106.7(3) . . ?
C6 P1 Au1 111.1(3) . . ?
N3 P5 Au5 117.7(2) . . ?
N3 P5 C60 103.4(3) . . ?
N3 P5 C54 106.3(3) . . ?
C60 P5 Au5 111.8(2) . . ?
C60 P5 C54 107.4(3) . . ?
C54 P5 Au5 109.7(2) . . ?
N1 P2 Au2 111.6(2) . . ?
N1 P2 C24 108.7(3) . . ?
N1 P2 C18 105.6(3) . . ?
C24 P2 Au2 117.5(3) . . ?
C24 P2 C18 103.3(3) . . ?
C18 P2 Au2 109.1(2) . . ?
N2 P4 Au4 113.4(2) . . ?
N2 P4 C42 106.5(3) . . ?
N2 P4 C48 107.5(4) . . ?
C42 P4 Au4 112.6(2) . . ?
C48 P4 Au4 113.7(3) . . ?
C48 P4 C42 102.3(3) . . ?
N3 P6 Au6 115.6(2) . . ?
N3 P6 C66 106.3(3) . . ?
N3 P6 C72 107.6(3) . . ?
C66 P6 Au6 113.2(2) . . ?
C72 P6 Au6 111.6(2) . . ?
C72 P6 C66 101.6(3) . . ?
P3 N2 P4 121.7(4) . . ?
P1 N1 P2 122.6(3) . . ?
P6 N3 P5 127.0(4) . . ?
C11 C12 P1 119.8(5) . . ?
C7 C12 P1 120.6(6) . . ?
C7 C12 C11 118.9(7) . . ?
C29 C30 P3 121.7(6) . . ?
C29 C30 C25 120.2(7) . . ?
C25 C30 P3 117.3(5) . . ?
C13 C14 C15 119.5(8) . . ?
C30 C29 C28 119.2(7) . . ?
C16 C15 C14 120.5(8) . . ?
C59 C60 P5 119.0(5) . . ?
C55 C60 P5 121.2(6) . . ?
C55 C60 C59 119.5(7) . . ?
C65 C66 P6 122.9(6) . . ?
C65 C66 C61 120.7(7) . . ?
C61 C66 P6 116.3(5) . . ?
C5 C4 C3 121.9(10) . . ?
C71 C72 P6 121.7(6) . . ?
C67 C72 P6 119.2(6) . . ?
C67 C72 C71 118.6(8) . . ?
C68 C69 C70 120.1(9) . . ?
C27 C26 C25 119.9(7) . . ?
C69 C68 C67 120.1(9) . . ?
C32 C33 C34 118.4(9) . . ?
C35 C36 P3 121.4(6) . . ?
C31 C36 P3 120.5(6) . . ?
C31 C36 C35 118.1(8) . . ?
C16 C17 C18 119.9(8) . . ?
C14 C13 C18 120.9(8) . . ?
C19 C24 P2 118.8(7) . . ?
C23 C24 P2 120.4(7) . . ?
C23 C24 C19 120.7(9) . . ?
C15 C16 C17 119.9(8) . . ?
C5 C6 P1 121.2(6) . . ?
C5 C6 C1 120.0(7) . . ?
C1 C6 P1 118.8(6) . . ?
C20 C19 C24 118.1(12) . . ?
C50 C49 C54 119.0(7) . . ?
C28 C27 C26 119.7(7) . . ?
C2 C3 C4 119.5(9) . . ?
C17 C18 P2 115.9(6) . . ?
C13 C18 P2 124.5(6) . . ?
C13 C18 C17 119.4(7) . . ?
C70 C71 C72 120.9(8) . . ?
C42 C41 C40 119.3(7) . . ?
C7 C8 C9 118.3(9) . . ?
C66 C65 C64 118.5(8) . . ?
C27 C28 C29 120.8(7) . . ?
C26 C25 C30 120.2(7) . . ?
C9 C10 C11 118.8(8) . . ?
C33 C34 C35 120.7(11) . . ?
C36 C35 C34 120.9(9) . . ?
C62 C63 C64 119.6(8) . . ?
C20 C21 C22 118.5(10) . . ?
C50 C51 C52 119.3(7) . . ?
C51 C52 C53 120.1(7) . . ?
C19 C20 C21 122.3(13) . . ?
C41 C42 P4 117.6(5) . . ?
C37 C42 P4 122.0(6) . . ?
C37 C42 C41 120.0(7) . . ?
C54 C53 C52 120.8(8) . . ?
C43 C44 C45 120.4(12) . . ?
C10 C9 C8 121.7(8) . . ?
C45 C46 C47 120.0(12) . . ?
C49 C54 P5 120.4(5) . . ?
C53 C54 P5 120.0(6) . . ?
C53 C54 C49 119.5(7) . . ?
C63 C62 C61 120.6(8) . . ?
C36 C31 C32 120.7(9) . . ?
C43 C48 P4 122.6(7) . . ?
C43 C48 C47 119.8(8) . . ?
C47 C48 P4 117.5(7) . . ?
C46 C45 C44 119.7(10) . . ?
C4 C5 C6 119.2(9) . . ?
C58 C59 C60 119.6(7) . . ?
C23 C22 C21 120.2(13) . . ?
C10 C11 C12 120.4(8) . . ?
C3 C2 C1 120.2(10) . . ?
C12 C7 C8 121.8(8) . . ?
C62 C61 C66 119.3(7) . . ?
C60 C55 C56 120.4(8) . . ?
C37 C38 C39 120.1(8) . . ?
C63 C64 C65 121.2(8) . . ?
C72 C67 C68 120.5(9) . . ?
C48 C43 C44 119.7(11) . . ?
C58 C57 C56 120.4(8) . . ?
C51 C50 C49 121.2(8) . . ?
C33 C32 C31 120.9(10) . . ?
C38 C37 C42 119.6(7) . . ?
C6 C1 C2 119.2(9) . . ?
C39 C40 C41 120.5(8) . . ?
C57 C58 C59 120.2(8) . . ?
C71 C70 C69 119.7(9) . . ?
C24 C23 C22 120.1(12) . . ?
C55 C56 C57 119.9(8) . . ?
C40 C39 C38 120.5(8) . . ?
C46 C47 C48 120.3(11) . . ?
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
Au4 Au5 3.1741(6) . ?
Au4 Au3 2.9720(6) . ?
Au4 S2 2.3264(17) . ?
Au4 P4 2.2590(19) . ?
Au5 Au6 3.0708(8) . ?
Au5 S2 2.3111(16) . ?
Au5 P5 2.2528(17) . ?
Au2 Au1 2.9919(5) . ?
Au2 Au3 3.1603(8) . ?
Au2 Au6 3.3671(7) 3_656 ?
Au2 S1 2.3153(17) . ?
Au2 P2 2.2505(18) . ?
Au1 S2 2.3092(17) . ?
Au1 P1 2.2578(18) . ?
Au3 Au6 3.2347(6) 3_656 ?
Au3 S1 2.3509(16) . ?
Au3 P3 2.2641(18) . ?
Au6 S1 2.3023(16) 3_656 ?
Au6 P6 2.2544(18) . ?
P3 N2 1.682(6) . ?
P3 C30 1.809(7) . ?
P3 C36 1.802(7) . ?
P1 N1 1.678(6) . ?
P1 C12 1.797(7) . ?
P1 C6 1.808(7) . ?
P5 N3 1.679(6) . ?
P5 C60 1.807(7) . ?
P5 C54 1.812(7) . ?
P2 N1 1.680(6) . ?
P2 C24 1.809(7) . ?
P2 C18 1.816(7) . ?
P4 N2 1.687(6) . ?
P4 C42 1.817(7) . ?
P4 C48 1.803(8) . ?
P6 N3 1.664(6) . ?
P6 C66 1.819(7) . ?
P6 C72 1.795(7) . ?
C12 C11 1.420(10) . ?
C12 C7 1.377(10) . ?
C30 C29 1.384(9) . ?
C30 C25 1.400(10) . ?
C14 C15 1.405(15) . ?
C14 C13 1.373(11) . ?
C29 C28 1.407(11) . ?
C15 C16 1.378(15) . ?
C60 C59 1.412(10) . ?
C60 C55 1.386(10) . ?
C66 C65 1.376(10) . ?
C66 C61 1.394(10) . ?
C4 C3 1.392(18) . ?
C4 C5 1.377(12) . ?
C72 C71 1.391(11) . ?
C72 C67 1.364(11) . ?
C69 C68 1.351(15) . ?
C69 C70 1.382(14) . ?
C26 C27 1.391(12) . ?
C26 C25 1.397(11) . ?
C68 C67 1.402(14) . ?
C33 C34 1.372(15) . ?
C33 C32 1.365(16) . ?
C36 C35 1.377(12) . ?
C36 C31 1.367(11) . ?
C17 C16 1.393(12) . ?
C17 C18 1.403(11) . ?
C13 C18 1.392(10) . ?
C24 C19 1.407(12) . ?
C24 C23 1.377(12) . ?
C6 C5 1.405(12) . ?
C6 C1 1.409(12) . ?
C19 C20 1.378(16) . ?
C49 C54 1.408(10) . ?
C49 C50 1.386(11) . ?
C27 C28 1.387(12) . ?
C3 C2 1.385(18) . ?
C71 C70 1.376(11) . ?
C41 C42 1.397(11) . ?
C41 C40 1.405(11) . ?
C8 C9 1.401(14) . ?
C8 C7 1.397(12) . ?
C65 C64 1.401(12) . ?
C10 C9 1.390(15) . ?
C10 C11 1.398(11) . ?
C34 C35 1.385(14) . ?
C63 C62 1.366(13) . ?
C63 C64 1.377(13) . ?
C21 C20 1.39(2) . ?
C21 C22 1.40(2) . ?
C51 C52 1.386(12) . ?
C51 C50 1.380(12) . ?
C52 C53 1.387(11) . ?
C42 C37 1.391(10) . ?
C53 C54 1.376(10) . ?
C44 C45 1.42(2) . ?
C44 C43 1.411(14) . ?
C46 C45 1.37(2) . ?
C46 C47 1.406(13) . ?
C62 C61 1.393(11) . ?
C31 C32 1.392(14) . ?
C48 C43 1.370(12) . ?
C48 C47 1.416(13) . ?
C59 C58 1.398(11) . ?
C22 C23 1.389(18) . ?
C2 C1 1.415(13) . ?
C55 C56 1.393(11) . ?
C38 C37 1.390(11) . ?
C38 C39 1.397(12) . ?
C57 C58 1.377(13) . ?
C57 C56 1.393(13) . ?
C40 C39 1.352(12) . ?
O1 C73 1.436(16) . ?
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
Au4 P4 N2 P3 -43.4(5) . . . . ?
Au4 P4 C42 C41 5.0(7) . . . . ?
Au4 P4 C42 C37 176.9(6) . . . . ?
Au4 P4 C48 C43 158.1(7) . . . . ?
Au4 P4 C48 C47 -25.5(8) . . . . ?
Au5 P5 N3 P6 -4.9(6) . . . . ?
Au5 P5 C60 C59 -93.7(6) . . . . ?
Au5 P5 C60 C55 80.0(6) . . . . ?
Au5 P5 C54 C49 174.4(6) . . . . ?
Au5 P5 C54 C53 -0.9(7) . . . . ?
Au2 P2 N1 P1 -44.5(5) . . . . ?
Au2 P2 C24 C19 -176.3(7) . . . . ?
Au2 P2 C24 C23 2.5(9) . . . . ?
Au2 P2 C18 C17 66.6(7) . . . . ?
Au2 P2 C18 C13 -107.9(7) . . . . ?
Au1 P1 N1 P2 29.0(5) . . . . ?
Au1 P1 C12 C11 89.4(6) . . . . ?
Au1 P1 C12 C7 -81.4(6) . . . . ?
Au1 P1 C6 C5 -175.4(6) . . . . ?
Au1 P1 C6 C1 4.8(7) . . . . ?
Au3 P3 N2 P4 34.2(5) . . . . ?
Au3 P3 C30 C29 102.2(6) . . . . ?
Au3 P3 C30 C25 -67.7(6) . . . . ?
Au3 P3 C36 C35 175.0(10) . . . . ?
Au3 P3 C36 C31 -3.3(11) . . . . ?
Au6 P6 N3 P5 -11.0(6) . . . . ?
Au6 P6 C66 C65 -140.3(6) . . . . ?
Au6 P6 C66 C61 43.5(6) . . . . ?
Au6 P6 C72 C71 169.7(7) . . . . ?
Au6 P6 C72 C67 -18.8(9) . . . . ?
P3 C30 C29 C28 -169.6(6) . . . . ?
P3 C30 C25 C26 170.0(6) . . . . ?
P3 C36 C35 C34 178.2(13) . . . . ?
P3 C36 C31 C32 -175.3(14) . . . . ?
P1 C12 C11 C10 -172.1(7) . . . . ?
P1 C12 C7 C8 173.2(7) . . . . ?
P1 C6 C5 C4 176.6(7) . . . . ?
P1 C6 C1 C2 -177.5(8) . . . . ?
P5 C60 C59 C58 175.3(7) . . . . ?
P5 C60 C55 C56 -176.0(7) . . . . ?
P2 C24 C19 C20 176.0(10) . . . . ?
P2 C24 C23 C22 -176.8(11) . . . . ?
P4 C42 C37 C38 -172.6(7) . . . . ?
P4 C48 C43 C44 173.3(7) . . . . ?
P4 C48 C47 C46 -172.6(9) . . . . ?
P6 C66 C65 C64 -173.8(7) . . . . ?
P6 C66 C61 C62 174.3(7) . . . . ?
P6 C72 C71 C70 173.1(8) . . . . ?
P6 C72 C67 C68 -171.5(11) . . . . ?
N2 P3 C30 C29 -20.2(7) . . . . ?
N2 P3 C30 C25 169.9(6) . . . . ?
N2 P3 C36 C35 -56.7(11) . . . . ?
N2 P3 C36 C31 125.0(10) . . . . ?
N2 P4 C42 C41 129.9(6) . . . . ?
N2 P4 C42 C37 -58.2(7) . . . . ?
N2 P4 C48 C43 31.7(8) . . . . ?
N2 P4 C48 C47 -152.0(7) . . . . ?
N1 P1 C12 C11 -34.9(7) . . . . ?
N1 P1 C12 C7 154.4(6) . . . . ?
N1 P1 C6 C5 -48.0(7) . . . . ?
N1 P1 C6 C1 132.2(7) . . . . ?
N1 P2 C24 C19 55.8(8) . . . . ?
N1 P2 C24 C23 -125.4(8) . . . . ?
N1 P2 C18 C17 -173.3(6) . . . . ?
N1 P2 C18 C13 12.2(8) . . . . ?
N3 P5 C60 C59 33.8(6) . . . . ?
N3 P5 C60 C55 -152.5(6) . . . . ?
N3 P5 C54 C49 46.2(7) . . . . ?
N3 P5 C54 C53 -129.1(7) . . . . ?
N3 P6 C66 C65 -12.4(7) . . . . ?
N3 P6 C66 C61 171.4(6) . . . . ?
N3 P6 C72 C71 42.0(8) . . . . ?
N3 P6 C72 C67 -146.5(8) . . . . ?
C12 P1 N1 P2 150.5(4) . . . . ?
C12 P1 C6 C5 63.5(7) . . . . ?
C12 P1 C6 C1 -116.3(7) . . . . ?
C30 P3 N2 P4 153.3(4) . . . . ?
C30 P3 C36 C35 55.7(11) . . . . ?
C30 P3 C36 C31 -122.6(10) . . . . ?
C30 C29 C28 C27 -0.2(12) . . . . ?
C14 C15 C16 C17 -0.6(14) . . . . ?
C14 C13 C18 P2 175.5(7) . . . . ?
C14 C13 C18 C17 1.2(12) . . . . ?
C29 C30 C25 C26 0.0(11) . . . . ?
C15 C14 C13 C18 -2.0(13) . . . . ?
C60 P5 N3 P6 -128.6(5) . . . . ?
C60 P5 C54 C49 -64.0(7) . . . . ?
C60 P5 C54 C53 120.8(7) . . . . ?
C60 C59 C58 C57 -0.6(13) . . . . ?
C60 C55 C56 C57 2.3(14) . . . . ?
C66 P6 N3 P5 -137.5(5) . . . . ?
C66 P6 C72 C71 -69.4(8) . . . . ?
C66 P6 C72 C67 102.1(9) . . . . ?
C66 C65 C64 C63 -1.5(14) . . . . ?
C4 C3 C2 C1 2.0(18) . . . . ?
C72 P6 N3 P5 114.3(5) . . . . ?
C72 P6 C66 C65 100.0(7) . . . . ?
C72 P6 C66 C61 -76.2(6) . . . . ?
C72 C71 C70 C69 -0.8(17) . . . . ?
C69 C68 C67 C72 -3(2) . . . . ?
C26 C27 C28 C29 0.6(13) . . . . ?
C68 C69 C70 C71 -1.9(19) . . . . ?
C33 C34 C35 C36 -1(3) . . . . ?
C36 P3 N2 P4 -94.6(5) . . . . ?
C36 P3 C30 C29 -134.8(6) . . . . ?
C36 P3 C30 C25 55.3(6) . . . . ?
C36 C31 C32 C33 -5(3) . . . . ?
C13 C14 C15 C16 1.7(13) . . . . ?
C24 P2 N1 P1 86.7(5) . . . . ?
C24 P2 C18 C17 -59.1(7) . . . . ?
C24 P2 C18 C13 126.4(7) . . . . ?
C24 C19 C20 C21 4(2) . . . . ?
C16 C17 C18 P2 -174.9(7) . . . . ?
C16 C17 C18 C13 -0.1(13) . . . . ?
C6 P1 N1 P2 -96.2(5) . . . . ?
C6 P1 C12 C11 -149.5(6) . . . . ?
C6 P1 C12 C7 39.8(7) . . . . ?
C19 C24 C23 C22 1.9(18) . . . . ?
C27 C26 C25 C30 0.4(12) . . . . ?
C3 C4 C5 C6 3.9(16) . . . . ?
C3 C2 C1 C6 -1.9(16) . . . . ?
C18 P2 N1 P1 -162.9(4) . . . . ?
C18 P2 C24 C19 -56.1(8) . . . . ?
C18 P2 C24 C23 122.7(8) . . . . ?
C18 C17 C16 C15 -0.2(14) . . . . ?
C71 C72 C67 C68 0.2(18) . . . . ?
C41 C42 C37 C38 -1.0(13) . . . . ?
C41 C40 C39 C38 -1.1(15) . . . . ?
C65 C66 C61 C62 -2.0(12) . . . . ?
C25 C30 C29 C28 -0.1(11) . . . . ?
C25 C26 C27 C28 -0.7(13) . . . . ?
C34 C33 C32 C31 0(3) . . . . ?
C35 C36 C31 C32 6(2) . . . . ?
C63 C62 C61 C66 0.8(14) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C51 C52 C53 C54 -0.2(14) . . . . ?
C52 C51 C50 C49 -1.3(14) . . . . ?
C52 C53 C54 P5 172.6(7) . . . . ?
C52 C53 C54 C49 -2.7(13) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C42 P4 N2 P3 -167.8(4) . . . . ?
C42 P4 C48 C43 -80.2(8) . . . . ?
C42 P4 C48 C47 96.1(7) . . . . ?
C42 C41 C40 C39 2.0(14) . . . . ?
C9 C8 C7 C12 -1.5(14) . . . . ?
C9 C10 C11 C12 -0.8(14) . . . . ?
C54 P5 N3 P6 118.5(5) . . . . ?
C54 P5 C60 C59 145.9(6) . . . . ?
C54 P5 C60 C55 -40.3(7) . . . . ?
C54 C49 C50 C51 -1.6(13) . . . . ?
C62 C63 C64 C65 0.4(15) . . . . ?
C31 C36 C35 C34 -3(2) . . . . ?
C48 P4 N2 P3 83.2(5) . . . . ?
C48 P4 C42 C41 -117.4(7) . . . . ?
C48 P4 C42 C37 54.4(8) . . . . ?
C45 C44 C43 C48 0.7(15) . . . . ?
C45 C46 C47 C48 -2.5(19) . . . . ?
C5 C4 C3 C2 -3.1(18) . . . . ?
C5 C6 C1 C2 2.7(14) . . . . ?
C59 C60 C55 C56 -2.3(12) . . . . ?
C22 C21 C20 C19 -3(2) . . . . ?
C11 C12 C7 C8 2.4(12) . . . . ?
C11 C10 C9 C8 1.7(15) . . . . ?
C7 C12 C11 C10 -1.2(12) . . . . ?
C7 C8 C9 C10 -0.6(15) . . . . ?
C61 C66 C65 C64 2.2(12) . . . . ?
C55 C60 C59 C58 1.4(11) . . . . ?
C64 C63 C62 C61 0.0(14) . . . . ?
C67 C72 C71 C70 1.5(16) . . . . ?
C43 C44 C45 C46 0.6(18) . . . . ?
C43 C48 C47 C46 3.8(15) . . . . ?
C50 C49 C54 P5 -171.7(7) . . . . ?
C50 C49 C54 C53 3.6(12) . . . . ?
C50 C51 C52 C53 2.2(14) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C37 C38 C39 C40 -1.0(15) . . . . ?
C1 C6 C5 C4 -3.6(13) . . . . ?
C40 C41 C42 P4 171.0(7) . . . . ?
C40 C41 C42 C37 -1.0(13) . . . . ?
C58 C57 C56 C55 -1.5(14) . . . . ?
C70 C69 C68 C67 4(2) . . . . ?
C23 C24 C19 C20 -2.8(17) . . . . ?
C56 C57 C58 C59 0.7(14) . . . . ?
C39 C38 C37 C42 2.0(14) . . . . ?
C47 C46 C45 C44 0(2) . . . . ?
C47 C48 C43 C44 -2.9(14) . . . . ?
