#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:44:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179762 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/58/7005801.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_7005801
loop_
_publ_author_name
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
'Shardlow, Ellen J.'
_publ_section_title
;
 The Midas touch: a gold rich metallodendritic wedge.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2631
_journal_page_last               2633
_journal_paper_doi               10.1039/b705430k
_journal_year                    2007
_chemical_formula_moiety         'C65 H105 Au3 N3 O4 P3'
_chemical_formula_sum            'C65 H105 Au3 N3 O4 P3'
_chemical_formula_weight         1676.39
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             06-11-22
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 98.7409(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.5969(4)
_cell_length_b                   17.5045(3)
_cell_length_c                   27.8698(6)
_cell_measurement_reflns_used    14082
_cell_measurement_temperature    173
_cell_measurement_theta_max      26
_cell_measurement_theta_min      3
_cell_volume                     7038.3(3)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1997-2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27178
_diffrn_reflns_theta_full        26.002
_diffrn_reflns_theta_max         26.002
_diffrn_reflns_theta_min         2.958
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.350
_exptl_absorpt_correction_T_max  0.78
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_description       plate
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         5.25
_refine_diff_density_min         -2.08
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0481
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     353
_refine_ls_R_factor_all          0.1538
_refine_ls_R_factor_gt           0.0866
_refine_ls_shift/su_max          0.020500
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
0.703 -0.870 0.941E-01 -0.636
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1152
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0830
_reflns_limit_h_max              17
_reflns_limit_h_min              -17
_reflns_limit_k_max              21
_reflns_limit_k_min              0
_reflns_limit_l_max              34
_reflns_limit_l_min              0
_reflns_number_gt                7109
_reflns_number_total             13775
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          0.07900(17)
_oxford_structure_analysis_title '11210931 ejs03-035_173k'
_cod_data_source_file            b705430k.txt
_cod_data_source_block           ejs03-035
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_database_code               7005801
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Au1 Au -0.13540(4) 0.23194(5) 0.29871(2) 0.0605 1.0000 Uani . . . . . .
Au2 Au 0.78723(4) 0.26975(4) 0.19016(2) 0.0581 1.0000 Uani . . . . . .
Au3 Au 0.53268(5) 0.34706(6) 0.46383(3) 0.0827 1.0000 Uani . . . . . .
P1 P -0.2509(4) 0.2803(3) 0.33621(18) 0.0791 1.0000 Uani D U . . . .
P2 P 0.8999(4) 0.3475(4) 0.17115(18) 0.0807 1.0000 Uani D U . . . .
P4 P 0.5674(4) 0.3326(4) 0.54521(18) 0.0913 1.0000 Uani D U . . . .
C1 C 0.2807(10) 0.1764(11) 0.2322(6) 0.0650 1.0000 Uani . . . . . .
C2 C 0.1316(12) 0.1408(12) 0.2489(8) 0.0799 1.0000 Uani . . . . . .
C3 C 0.0444(13) 0.1675(10) 0.2624(6) 0.0639 1.0000 Uani . . . . . .
C4 C -0.0227(10) 0.1911(10) 0.2752(6) 0.0569 1.0000 Uani . . . . . .
C5 C -0.2069(12) 0.3090(13) 0.3997(4) 0.0862 1.0000 Uani D U . . . .
C6 C -0.1151(12) 0.3494(13) 0.4038(7) 0.0892 1.0000 Uani D U . . . .
C7 C -0.0745(16) 0.3715(16) 0.4549(7) 0.1122 1.0000 Uani D U . . . .
C8 C 0.0174(16) 0.4117(17) 0.4588(10) 0.1231 1.0000 Uani D U . . . .
C9 C -0.3239(16) 0.3560(13) 0.3026(9) 0.1208 1.0000 Uani D U . . . .
C10 C -0.2753(18) 0.4154(14) 0.2780(11) 0.1298 1.0000 Uani D U . . . .
C11 C -0.3479(18) 0.4673(15) 0.2510(10) 0.1225 1.0000 Uani D U . . . .
C12 C -0.417(2) 0.4494(19) 0.2071(10) 0.1417 1.0000 Uani D U . . . .
C13 C -0.3481(11) 0.2161(11) 0.3445(8) 0.0971 1.0000 Uani D U . . . .
C14 C -0.3233(16) 0.1386(14) 0.3626(11) 0.1232 1.0000 Uani D U . . . .
C15 C -0.4124(19) 0.1027(19) 0.3744(15) 0.1600 1.0000 Uani D U . . . .
C16 C -0.396(3) 0.020(2) 0.3854(16) 0.1835 1.0000 Uani D U . . . .
C21 C 0.4325(10) 0.2166(10) 0.2107(5) 0.0555 1.0000 Uani . U . . . .
C22 C 0.5422(10) 0.1203(10) 0.2270(6) 0.0601 1.0000 Uani . U . . . .
C23 C 0.6211(11) 0.1652(10) 0.2138(6) 0.0590 1.0000 Uani . U . . . .
C24 C 0.6825(9) 0.2022(8) 0.2029(5) 0.0458 1.0000 Uani . . . . . .
C25 C 0.9823(11) 0.3848(11) 0.2232(5) 0.0792 1.0000 Uani D U . . . .
C26 C 1.0536(11) 0.4397(12) 0.2092(7) 0.0842 1.0000 Uani D U . . . .
C27 C 1.1240(14) 0.4636(14) 0.2511(7) 0.1011 1.0000 Uani D U . . . .
C28 C 1.1988(14) 0.5132(14) 0.2369(9) 0.1064 1.0000 Uani D U . . . .
C29 C 0.9539(18) 0.3206(16) 0.1175(7) 0.1243 1.0000 Uani D U . . . .
C30 C 1.0001(18) 0.2480(16) 0.1335(10) 0.1288 1.0000 Uani D U . . . .
C31 C 1.021(2) 0.2061(18) 0.0882(10) 0.1424 1.0000 Uani D U . . . .
C32 C 1.080(2) 0.1379(19) 0.1043(12) 0.1471 1.0000 Uani D U . . . .
C33 C 0.862(2) 0.4262(13) 0.1286(9) 0.1313 1.0000 Uani D U . . . .
C34 C 0.798(2) 0.4779(18) 0.1481(11) 0.1551 1.0000 Uani D U . . . .
C35 C 0.753(3) 0.526(2) 0.1058(12) 0.1686 1.0000 Uani D U . . . .
C36 C 0.695(3) 0.586(2) 0.1250(14) 0.1702 1.0000 Uani D U . . . .
C41 C 0.3594(11) 0.2908(10) 0.2729(5) 0.0581 1.0000 Uani . U . . . .
C42 C 0.4167(13) 0.4093(12) 0.3042(6) 0.0744 1.0000 Uani . U . . . .
C43 C 0.4601(10) 0.3844(11) 0.3528(6) 0.0629 1.0000 Uani . U . . . .
C44 C 0.4910(13) 0.3669(12) 0.3922(6) 0.0742 1.0000 Uani . U . . . .
C45 C 0.6591(14) 0.3985(14) 0.5741(8) 0.1213 1.0000 Uani D U . . . .
C46 C 0.7492(16) 0.3828(18) 0.5579(9) 0.1341 1.0000 Uani D U . . . .
C47 C 0.817(2) 0.4464(19) 0.5717(8) 0.1419 1.0000 Uani D U . . . .
C48 C 0.838(2) 0.463(2) 0.6247(8) 0.1548 1.0000 Uani D U . . . .
C49 C 0.4681(14) 0.3627(17) 0.5749(9) 0.1226 1.0000 Uani D U . . . .
C50 C 0.421(2) 0.4334(17) 0.5573(10) 0.1399 1.0000 Uani D U . . . .
C51 C 0.357(2) 0.441(2) 0.5954(11) 0.1619 1.0000 Uani D U . . . .
C52 C 0.287(3) 0.486(2) 0.5638(14) 0.1820 1.0000 Uani D U . . . .
C53 C 0.594(2) 0.2405(9) 0.5773(9) 0.1459 1.0000 Uani D U . . . .
C54 C 0.505(2) 0.196(2) 0.5609(14) 0.1944 1.0000 Uani D U . . . .
C55 C 0.511(3) 0.139(3) 0.5200(16) 0.2310 1.0000 Uani D U . . . .
C56 C 0.607(3) 0.136(3) 0.5033(16) 0.2522 1.0000 Uani D U . . . .
C61 C 0.2942(12) 0.2976(10) 0.1868(6) 0.0617 1.0000 Uani . . . . . .
C62 C 0.2658(14) 0.1632(16) -0.0747(7) 0.0983 1.0000 Uani . . . . . .
C63 C 0.2117(17) 0.1833(18) -0.1177(8) 0.1045 1.0000 Uani . . . . . .
C64 C 0.1574(18) 0.2473(14) -0.1175(7) 0.0896 1.0000 Uani . . . . . .
C65 C 0.1528(17) 0.2859(13) -0.0740(7) 0.0864 1.0000 Uani . . . . . .
C66 C 0.2111(12) 0.2605(13) -0.0326(8) 0.0784 1.0000 Uani . . . . . .
C67 C 0.2102(11) 0.3007(12) 0.0141(5) 0.0579 1.0000 Uani . . . . . .
C68 C 0.2449(12) 0.2623(13) 0.0567(6) 0.0710 1.0000 Uani . . . . . .
C69 C 0.2453(11) 0.3010(11) 0.1002(6) 0.0636 1.0000 Uani . . . . . .
C70 C 0.2074(10) 0.3714(10) 0.1004(5) 0.0537 1.0000 Uani . . . . . .
C71 C 0.1720(9) 0.4033(10) 0.0562(6) 0.0575 1.0000 Uani . . . . . .
C72 C 0.1321(12) 0.4838(12) 0.0524(7) 0.0728 1.0000 Uani . . . . . .
C73 C 0.1182(15) 0.5244(14) 0.0108(8) 0.0884 1.0000 Uani . . . . . .
C74 C 0.084(2) 0.5983(16) 0.0112(11) 0.1127 1.0000 Uani . . . . . .
C75 C 0.0641(15) 0.6269(14) 0.0537(12) 0.0980 1.0000 Uani . . . . . .
C76 C 0.0767(16) 0.5861(17) 0.0931(11) 0.1116 1.0000 Uani . . . . . .
C100 C 0.3420(11) 0.2452(10) 0.2258(5) 0.0559 1.0000 Uani . U . . . .
O1 O 0.1932(7) 0.2036(6) 0.2416(4) 0.0606 1.0000 Uani . . . . . .
O2 O 0.4749(7) 0.1646(7) 0.2453(4) 0.0584 1.0000 Uani . U . . . .
O4 O 0.4161(8) 0.3530(7) 0.2676(4) 0.0691 1.0000 Uani . U . . . .
O6 O 0.2841(9) 0.2602(7) 0.1405(4) 0.0664 1.0000 Uani . . . . . .
N1 N 0.2618(12) 0.1961(12) -0.0327(6) 0.0943 1.0000 Uani . . . . . .
N2 N 0.1720(9) 0.3678(10) 0.0140(4) 0.0678 1.0000 Uani . . . . . .
N3 N 0.1144(11) 0.5076(10) 0.0952(7) 0.0831 1.0000 Uani . . . . . .
H11 H 0.3082 0.1464 0.2579 0.0811 1.0000 Uiso R . . . . .
H12 H 0.2723 0.1474 0.2038 0.0811 1.0000 Uiso R . . . . .
H21 H 0.1609 0.1089 0.2732 0.0950 1.0000 Uiso R . . . . .
H22 H 0.1185 0.1136 0.2200 0.0950 1.0000 Uiso R . . . . .
H51 H -0.2495 0.3422 0.4103 0.1050 1.0000 Uiso R . . . . .
H52 H -0.2010 0.2656 0.4192 0.1050 1.0000 Uiso R . . . . .
H61 H -0.1219 0.3932 0.3847 0.1062 1.0000 Uiso R . . . . .
H62 H -0.0734 0.3164 0.3923 0.1062 1.0000 Uiso R . . . . .
H71 H -0.1165 0.4038 0.4668 0.1346 1.0000 Uiso R . . . . .
H72 H -0.0662 0.3278 0.4740 0.1346 1.0000 Uiso R . . . . .
H81 H 0.0383 0.4244 0.4910 0.1438 1.0000 Uiso R . . . . .
H82 H 0.0101 0.4559 0.4401 0.1438 1.0000 Uiso R . . . . .
H83 H 0.0604 0.3799 0.4474 0.1438 1.0000 Uiso R . . . . .
H91 H -0.3555 0.3808 0.3247 0.1423 1.0000 Uiso R . . . . .
H92 H -0.3664 0.3320 0.2791 0.1423 1.0000 Uiso R . . . . .
H101 H -0.2353 0.4431 0.3007 0.1524 1.0000 Uiso R . . . . .
H102 H -0.2417 0.3925 0.2561 0.1524 1.0000 Uiso R . . . . .
H111 H -0.3832 0.4828 0.2744 0.1467 1.0000 Uiso R . . . . .
H112 H -0.3148 0.5087 0.2418 0.1467 1.0000 Uiso R . . . . .
H121 H -0.4537 0.4923 0.1983 0.1703 1.0000 Uiso R . . . . .
H122 H -0.4550 0.4094 0.2143 0.1703 1.0000 Uiso R . . . . .
H123 H -0.3866 0.4354 0.1816 0.1703 1.0000 Uiso R . . . . .
H131 H -0.3800 0.2395 0.3670 0.1161 1.0000 Uiso R . . . . .
H132 H -0.3867 0.2125 0.3148 0.1161 1.0000 Uiso R . . . . .
H141 H -0.2779 0.1399 0.3900 0.1466 1.0000 Uiso R . . . . .
H142 H -0.3017 0.1106 0.3383 0.1466 1.0000 Uiso R . . . . .
H151 H -0.4281 0.1266 0.4019 0.1918 1.0000 Uiso R . . . . .
H152 H -0.4601 0.1093 0.3486 0.1918 1.0000 Uiso R . . . . .
H161 H -0.4506 -0.0007 0.3931 0.2195 1.0000 Uiso R . . . . .
H162 H -0.3485 0.0126 0.4114 0.2195 1.0000 Uiso R . . . . .
H163 H -0.3805 -0.0047 0.3581 0.2195 1.0000 Uiso R . . . . .
H211 H 0.4718 0.2577 0.2083 0.0658 1.0000 Uiso R . . . . .
H212 H 0.4194 0.1922 0.1808 0.0658 1.0000 Uiso R . . . . .
H221 H 0.5656 0.0847 0.2504 0.0719 1.0000 Uiso R . . . . .
H222 H 0.5136 0.0951 0.1994 0.0719 1.0000 Uiso R . . . . .
H251 H 1.0139 0.3432 0.2384 0.0918 1.0000 Uiso R . . . . .
H252 H 0.9488 0.4089 0.2447 0.0918 1.0000 Uiso R . . . . .
H261 H 1.0843 0.4172 0.1859 0.0997 1.0000 Uiso R . . . . .
H262 H 1.0225 0.4831 0.1962 0.0997 1.0000 Uiso R . . . . .
H271 H 1.1517 0.4200 0.2658 0.1180 1.0000 Uiso R . . . . .
H272 H 1.0940 0.4900 0.2731 0.1180 1.0000 Uiso R . . . . .
H281 H 1.2404 0.5260 0.2644 0.1240 1.0000 Uiso R . . . . .
H282 H 1.2299 0.4874 0.2151 0.1240 1.0000 Uiso R . . . . .
H283 H 1.1722 0.5574 0.2225 0.1240 1.0000 Uiso R . . . . .
H291 H 0.9959 0.3576 0.1109 0.1479 1.0000 Uiso R . . . . .
H292 H 0.9087 0.3140 0.0905 0.1479 1.0000 Uiso R . . . . .
H301 H 1.0553 0.2579 0.1539 0.1551 1.0000 Uiso R . . . . .
H302 H 0.9623 0.2177 0.1497 0.1551 1.0000 Uiso R . . . . .
H311 H 1.0525 0.2382 0.0698 0.1690 1.0000 Uiso R . . . . .
H312 H 0.9656 0.1903 0.0695 0.1690 1.0000 Uiso R . . . . .
H321 H 1.0941 0.1113 0.0773 0.1758 1.0000 Uiso R . . . . .
H322 H 1.1353 0.1540 0.1230 0.1758 1.0000 Uiso R . . . . .
H323 H 1.0484 0.1062 0.1227 0.1758 1.0000 Uiso R . . . . .
H331 H 0.9139 0.4521 0.1217 0.1510 1.0000 Uiso R . . . . .
H332 H 0.8316 0.4035 0.1004 0.1510 1.0000 Uiso R . . . . .
H341 H 0.8313 0.5093 0.1713 0.1853 1.0000 Uiso R . . . . .
H342 H 0.7521 0.4525 0.1617 0.1853 1.0000 Uiso R . . . . .
H351 H 0.7982 0.5498 0.0905 0.2016 1.0000 Uiso R . . . . .
H352 H 0.7154 0.4963 0.0835 0.2016 1.0000 Uiso R . . . . .
H361 H 0.6663 0.6162 0.0999 0.2039 1.0000 Uiso R . . . . .
H362 H 0.7331 0.6154 0.1473 0.2039 1.0000 Uiso R . . . . .
H363 H 0.6503 0.5619 0.1403 0.2039 1.0000 Uiso R . . . . .
H411 H 0.3884 0.2598 0.2978 0.0684 1.0000 Uiso R . . . . .
H412 H 0.3031 0.3078 0.2806 0.0684 1.0000 Uiso R . . . . .
H421 H 0.4489 0.4516 0.2955 0.0857 1.0000 Uiso R . . . . .
H422 H 0.3557 0.4229 0.3058 0.0857 1.0000 Uiso R . . . . .
H451 H 0.6666 0.3907 0.6075 0.1394 1.0000 Uiso R . . . . .
H452 H 0.6406 0.4486 0.5672 0.1394 1.0000 Uiso R . . . . .
H461 H 0.7739 0.3371 0.5711 0.1551 1.0000 Uiso R . . . . .
H462 H 0.7390 0.3791 0.5242 0.1551 1.0000 Uiso R . . . . .
H471 H 0.8727 0.4322 0.5614 0.1641 1.0000 Uiso R . . . . .
H472 H 0.7951 0.4908 0.5558 0.1641 1.0000 Uiso R . . . . .
H481 H 0.8815 0.5025 0.6302 0.1747 1.0000 Uiso R . . . . .
H482 H 0.8613 0.4198 0.6414 0.1747 1.0000 Uiso R . . . . .
H483 H 0.7837 0.4784 0.6357 0.1747 1.0000 Uiso R . . . . .
H491 H 0.4912 0.3701 0.6076 0.1470 1.0000 Uiso R . . . . .
H492 H 0.4259 0.3226 0.5718 0.1470 1.0000 Uiso R . . . . .
H501 H 0.4603 0.4751 0.5571 0.1629 1.0000 Uiso R . . . . .
H502 H 0.3876 0.4265 0.5263 0.1629 1.0000 Uiso R . . . . .
H511 H 0.3850 0.4666 0.6229 0.1942 1.0000 Uiso R . . . . .
H512 H 0.3332 0.3947 0.6045 0.1942 1.0000 Uiso R . . . . .
H521 H 0.2393 0.4983 0.5812 0.2152 1.0000 Uiso R . . . . .
H522 H 0.3145 0.5302 0.5547 0.2152 1.0000 Uiso R . . . . .
H523 H 0.2626 0.4582 0.5363 0.2152 1.0000 Uiso R . . . . .
H531 H 0.6064 0.2474 0.6107 0.1713 1.0000 Uiso R . . . . .
H532 H 0.6451 0.2168 0.5669 0.1713 1.0000 Uiso R . . . . .
H541 H 0.4929 0.1680 0.5878 0.2277 1.0000 Uiso R . . . . .
H542 H 0.4561 0.2295 0.5514 0.2277 1.0000 Uiso R . . . . .
H551 H 0.4963 0.0900 0.5300 0.2702 1.0000 Uiso R . . . . .
H552 H 0.4682 0.1536 0.4936 0.2702 1.0000 Uiso R . . . . .
H561 H 0.6054 0.1007 0.4780 0.2958 1.0000 Uiso R . . . . .
H562 H 0.6508 0.1200 0.5293 0.2958 1.0000 Uiso R . . . . .
H563 H 0.6227 0.1836 0.4929 0.2958 1.0000 Uiso R . . . . .
H611 H 0.3292 0.3417 0.1857 0.0722 1.0000 Uiso R . . . . .
H612 H 0.2360 0.3102 0.1941 0.0722 1.0000 Uiso R . . . . .
H621 H 0.3071 0.1229 -0.0752 0.1180 1.0000 Uiso R . . . . .
H631 H 0.2126 0.1555 -0.1461 0.1259 1.0000 Uiso R . . . . .
H641 H 0.1231 0.2650 -0.1462 0.1004 1.0000 Uiso R . . . . .
H651 H 0.1122 0.3266 -0.0725 0.1026 1.0000 Uiso R . . . . .
H681 H 0.2671 0.2126 0.0562 0.0851 1.0000 Uiso R . . . . .
H701 H 0.2055 0.3977 0.1292 0.0631 1.0000 Uiso R . . . . .
H731 H 0.1324 0.5033 -0.0178 0.1039 1.0000 Uiso R . . . . .
H741 H 0.0751 0.6273 -0.0171 0.1369 1.0000 Uiso R . . . . .
H751 H 0.0403 0.6760 0.0544 0.1197 1.0000 Uiso R . . . . .
H761 H 0.0619 0.6076 0.1215 0.1312 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Au -2.0133 8.8022 16.8819 0.4611 18.5913 8.6216 25.5582 1.4826 5.8600 36.3956
12.0658 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Au2 1_455 Au1 . P1 . 100.43(13) yes
Au2 1_455 Au1 . C4 . 87.3(5) yes
P1 . Au1 . C4 . 171.7(5) yes
Au1 1_655 Au2 . P2 . 100.68(13) yes
Au1 1_655 Au2 . C24 . 82.9(4) yes
P2 . Au2 . C24 . 176.4(4) yes
P4 . Au3 . C44 . 174.3(6) yes
Au1 . P1 . C5 . 111.4(6) yes
Au1 . P1 . C9 . 116.2(8) yes
C5 . P1 . C9 . 112.0(12) yes
Au1 . P1 . C13 . 117.8(7) yes
C5 . P1 . C13 . 101.8(9) yes
C9 . P1 . C13 . 95.9(11) yes
Au2 . P2 . C25 . 115.9(5) yes
Au2 . P2 . C29 . 116.7(9) yes
C25 . P2 . C29 . 114.5(11) yes
Au2 . P2 . C33 . 116.2(10) yes
C25 . P2 . C33 . 109.6(12) yes
C29 . P2 . C33 . 78.1(14) yes
Au3 . P4 . C45 . 113.8(9) yes
Au3 . P4 . C49 . 110.2(9) yes
C45 . P4 . C49 . 101.0(12) yes
Au3 . P4 . C53 . 125.3(9) yes
C45 . P4 . C53 . 104.1(13) yes
C49 . P4 . C53 . 99.0(14) yes
C100 . C1 . O1 . 108.4(14) yes
C100 . C1 . H11 . 110.1 no
O1 . C1 . H11 . 109.9 no
C100 . C1 . H12 . 109.6 no
O1 . C1 . H12 . 109.4 no
H11 . C1 . H12 . 109.5 no
C3 . C2 . O1 . 112.1(15) yes
C3 . C2 . H21 . 109.2 no
O1 . C2 . H21 . 109.3 no
C3 . C2 . H22 . 108.3 no
O1 . C2 . H22 . 108.4 no
H21 . C2 . H22 . 109.5 no
C2 . C3 . C4 . 176.3(18) yes
Au1 . C4 . C3 . 178.5(16) yes
P1 . C5 . C6 . 111.9(11) yes
P1 . C5 . H51 . 108.6 no
C6 . C5 . H51 . 108.3 no
P1 . C5 . H52 . 108.8 no
C6 . C5 . H52 . 109.7 no
H51 . C5 . H52 . 109.5 no
C5 . C6 . C7 . 114.1(14) yes
C5 . C6 . H61 . 109.1 no
C7 . C6 . H61 . 108.8 no
C5 . C6 . H62 . 107.8 no
C7 . C6 . H62 . 107.5 no
H61 . C6 . H62 . 109.5 no
C6 . C7 . C8 . 113.9(19) yes
C6 . C7 . H71 . 107.8 no
C8 . C7 . H71 . 108.6 no
C6 . C7 . H72 . 109.2 no
C8 . C7 . H72 . 107.9 no
H71 . C7 . H72 . 109.5 no
C7 . C8 . H81 . 109.8 no
C7 . C8 . H82 . 108.9 no
H81 . C8 . H82 . 109.5 no
C7 . C8 . H83 . 109.7 no
H81 . C8 . H83 . 109.5 no
H82 . C8 . H83 . 109.5 no
P1 . C9 . C10 . 116.9(15) yes
P1 . C9 . H91 . 107.5 no
C10 . C9 . H91 . 107.4 no
P1 . C9 . H92 . 107.5 no
C10 . C9 . H92 . 107.9 no
H91 . C9 . H92 . 109.5 no
C9 . C10 . C11 . 107.6(18) yes
C9 . C10 . H101 . 110.2 no
C11 . C10 . H101 . 110.2 no
C9 . C10 . H102 . 109.8 no
C11 . C10 . H102 . 109.5 no
H101 . C10 . H102 . 109.5 no
C10 . C11 . C12 . 128(3) yes
C10 . C11 . H111 . 104.4 no
C12 . C11 . H111 . 104.8 no
C10 . C11 . H112 . 104.7 no
C12 . C11 . H112 . 104.6 no
H111 . C11 . H112 . 109.5 no
C11 . C12 . H121 . 109.6 no
C11 . C12 . H122 . 109.3 no
H121 . C12 . H122 . 109.5 no
C11 . C12 . H123 . 109.5 no
H121 . C12 . H123 . 109.5 no
H122 . C12 . H123 . 109.5 no
P1 . C13 . C14 . 116.6(14) yes
P1 . C13 . H131 . 106.8 no
C14 . C13 . H131 . 107.2 no
P1 . C13 . H132 . 107.6 no
C14 . C13 . H132 . 109.0 no
H131 . C13 . H132 . 109.5 no
C13 . C14 . C15 . 106.2(19) yes
C13 . C14 . H141 . 111.5 no
C15 . C14 . H141 . 110.9 no
C13 . C14 . H142 . 109.1 no
C15 . C14 . H142 . 109.6 no
H141 . C14 . H142 . 109.5 no
C14 . C15 . C16 . 109(3) yes
C14 . C15 . H151 . 108.5 no
C16 . C15 . H151 . 108.6 no
C14 . C15 . H152 . 110.2 no
C16 . C15 . H152 . 110.9 no
H151 . C15 . H152 . 109.5 no
C15 . C16 . H161 . 107.6 no
C15 . C16 . H162 . 111.5 no
H161 . C16 . H162 . 109.5 no
C15 . C16 . H163 . 109.2 no
H161 . C16 . H163 . 109.5 no
H162 . C16 . H163 . 109.5 no
C100 . C21 . O2 . 109.5(12) yes
C100 . C21 . H211 . 109.5 no
O2 . C21 . H211 . 110.0 no
C100 . C21 . H212 . 109.1 no
O2 . C21 . H212 . 109.2 no
H211 . C21 . H212 . 109.5 no
C23 . C22 . O2 . 114.2(14) yes
C23 . C22 . H221 . 108.3 no
O2 . C22 . H221 . 108.4 no
C23 . C22 . H222 . 108.4 no
O2 . C22 . H222 . 108.1 no
H221 . C22 . H222 . 109.5 no
C22 . C23 . C24 . 178.5(16) yes
Au2 . C24 . C23 . 175.0(15) yes
P2 . C25 . C26 . 114.3(11) yes
P2 . C25 . H251 . 107.4 no
C26 . C25 . H251 . 107.6 no
P2 . C25 . H252 . 108.7 no
C26 . C25 . H252 . 109.3 no
H251 . C25 . H252 . 109.5 no
C25 . C26 . C27 . 113.3(14) yes
C25 . C26 . H261 . 109.6 no
C27 . C26 . H261 . 108.4 no
C25 . C26 . H262 . 107.8 no
C27 . C26 . H262 . 108.2 no
H261 . C26 . H262 . 109.5 no
C26 . C27 . C28 . 113.6(17) yes
C26 . C27 . H271 . 108.4 no
C28 . C27 . H271 . 108.0 no
C26 . C27 . H272 . 108.5 no
C28 . C27 . H272 . 108.9 no
H271 . C27 . H272 . 109.5 no
C27 . C28 . H281 . 109.6 no
C27 . C28 . H282 . 109.9 no
H281 . C28 . H282 . 109.5 no
C27 . C28 . H283 . 109.0 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 109.5 no
P2 . C29 . C30 . 101.9(15) yes
P2 . C29 . H291 . 111.0 no
C30 . C29 . H291 . 112.1 no
P2 . C29 . H292 . 110.4 no
C30 . C29 . H292 . 111.9 no
H291 . C29 . H292 . 109.5 no
C29 . C30 . C31 . 108(2) yes
C29 . C30 . H301 . 109.7 no
C31 . C30 . H301 . 109.6 no
C29 . C30 . H302 . 111.1 no
C31 . C30 . H302 . 109.4 no
H301 . C30 . H302 . 109.5 no
C30 . C31 . C32 . 108(2) yes
C30 . C31 . H311 . 110.0 no
C32 . C31 . H311 . 109.0 no
C30 . C31 . H312 . 110.1 no
C32 . C31 . H312 . 110.2 no
H311 . C31 . H312 . 109.5 no
C31 . C32 . H321 . 110.0 no
C31 . C32 . H322 . 109.8 no
H321 . C32 . H322 . 109.5 no
C31 . C32 . H323 . 108.6 no
H321 . C32 . H323 . 109.5 no
H322 . C32 . H323 . 109.5 no
P2 . C33 . C34 . 111.6(18) yes
P2 . C33 . H331 . 108.7 no
C34 . C33 . H331 . 111.3 no
P2 . C33 . H332 . 106.4 no
C34 . C33 . H332 . 109.2 no
H331 . C33 . H332 . 109.5 no
C33 . C34 . C35 . 106(2) yes
C33 . C34 . H341 . 109.1 no
C35 . C34 . H341 . 109.1 no
C33 . C34 . H342 . 113.2 no
C35 . C34 . H342 . 109.6 no
H341 . C34 . H342 . 109.5 no
C34 . C35 . C36 . 108(3) yes
C34 . C35 . H351 . 110.7 no
C36 . C35 . H351 . 109.9 no
C34 . C35 . H352 . 110.0 no
C36 . C35 . H352 . 108.7 no
H351 . C35 . H352 . 109.5 no
C35 . C36 . H361 . 110.3 no
C35 . C36 . H362 . 108.4 no
H361 . C36 . H362 . 109.5 no
C35 . C36 . H363 . 109.7 no
H361 . C36 . H363 . 109.5 no
H362 . C36 . H363 . 109.5 no
C100 . C41 . O4 . 110.0(12) yes
C100 . C41 . H411 . 109.6 no
O4 . C41 . H411 . 109.1 no
C100 . C41 . H412 . 109.2 no
O4 . C41 . H412 . 109.5 no
H411 . C41 . H412 . 109.5 no
C43 . C42 . O4 . 114.3(16) yes
C43 . C42 . H421 . 108.2 no
O4 . C42 . H421 . 108.3 no
C43 . C42 . H422 . 108.3 no
O4 . C42 . H422 . 108.3 no
H421 . C42 . H422 . 109.5 no
C42 . C43 . C44 . 176.4(19) yes
Au3 . C44 . C43 . 172.2(17) yes
P4 . C45 . C46 . 111.5(15) yes
P4 . C45 . H451 . 108.1 no
C46 . C45 . H451 . 107.8 no
P4 . C45 . H452 . 109.2 no
C46 . C45 . H452 . 110.8 no
H451 . C45 . H452 . 109.5 no
C45 . C46 . C47 . 112(2) yes
C45 . C46 . H461 . 110.4 no
C47 . C46 . H461 . 109.4 no
C45 . C46 . H462 . 108.0 no
C47 . C46 . H462 . 107.9 no
H461 . C46 . H462 . 109.5 no
C46 . C47 . C48 . 115(2) yes
C46 . C47 . H471 . 107.2 no
C48 . C47 . H471 . 107.6 no
C46 . C47 . H472 . 109.1 no
C48 . C47 . H472 . 108.0 no
H471 . C47 . H472 . 109.5 no
C47 . C48 . H481 . 109.9 no
C47 . C48 . H482 . 109.4 no
H481 . C48 . H482 . 109.5 no
C47 . C48 . H483 . 109.1 no
H481 . C48 . H483 . 109.5 no
H482 . C48 . H483 . 109.5 no
P4 . C49 . C50 . 116.8(18) yes
P4 . C49 . H491 . 106.6 no
C50 . C49 . H491 . 107.0 no
P4 . C49 . H492 . 107.3 no
C50 . C49 . H492 . 109.5 no
H491 . C49 . H492 . 109.5 no
C49 . C50 . C51 . 98(2) yes
C49 . C50 . H501 . 113.7 no
C51 . C50 . H501 . 112.5 no
C49 . C50 . H502 . 110.7 no
C51 . C50 . H502 . 111.8 no
H501 . C50 . H502 . 109.5 no
C50 . C51 . C52 . 94(3) yes
C50 . C51 . H511 . 112.4 no
C52 . C51 . H511 . 114.2 no
C50 . C51 . H512 . 114.4 no
C52 . C51 . H512 . 111.7 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . H521 . 108.8 no
C51 . C52 . H522 . 108.5 no
H521 . C52 . H522 . 109.5 no
C51 . C52 . H523 . 111.0 no
H521 . C52 . H523 . 109.5 no
H522 . C52 . H523 . 109.5 no
P4 . C53 . C54 . 101(2) yes
P4 . C53 . H531 . 111.2 no
C54 . C53 . H531 . 112.7 no
P4 . C53 . H532 . 111.0 no
C54 . C53 . H532 . 111.3 no
H531 . C53 . H532 . 109.5 no
C53 . C54 . C55 . 114.0(9) yes
C53 . C54 . H541 . 106.4 no
C55 . C54 . H541 . 107.3 no
C53 . C54 . H542 . 109.9 no
C55 . C54 . H542 . 109.6 no
H541 . C54 . H542 . 109.5 no
C54 . C55 . C56 . 114.2(9) yes
C54 . C55 . H551 . 109.3 no
C56 . C55 . H551 . 108.9 no
C54 . C55 . H552 . 107.1 no
C56 . C55 . H552 . 107.8 no
H551 . C55 . H552 . 109.5 no
C55 . C56 . H561 . 109.4 no
C55 . C56 . H562 . 108.9 no
H561 . C56 . H562 . 109.5 no
C55 . C56 . H563 . 110.0 no
H561 . C56 . H563 . 109.5 no
H562 . C56 . H563 . 109.5 no
C100 . C61 . O6 . 110.2(13) yes
C100 . C61 . H611 . 109.4 no
O6 . C61 . H611 . 109.4 no
C100 . C61 . H612 . 109.0 no
O6 . C61 . H612 . 109.4 no
H611 . C61 . H612 . 109.5 no
C63 . C62 . N1 . 124(2) yes
C63 . C62 . H621 . 117.9 no
N1 . C62 . H621 . 117.6 no
C62 . C63 . C64 . 117(2) yes
C62 . C63 . H631 . 121.8 no
C64 . C63 . H631 . 120.9 no
C63 . C64 . C65 . 120.1(20) yes
C63 . C64 . H641 . 120.2 no
C65 . C64 . H641 . 119.6 no
C64 . C65 . C66 . 117(2) yes
C64 . C65 . H651 . 121.4 no
C66 . C65 . H651 . 121.4 no
C65 . C66 . C67 . 119.1(19) yes
C65 . C66 . N1 . 122(2) yes
C67 . C66 . N1 . 118.5(18) yes
C66 . C67 . C68 . 118.0(18) yes
C66 . C67 . N2 . 119.3(14) yes
C68 . C67 . N2 . 122.6(16) yes
C67 . C68 . C69 . 117.6(19) yes
C67 . C68 . H681 . 121.4 no
C69 . C68 . H681 . 121.0 no
C68 . C69 . C70 . 120.0(15) yes
C68 . C69 . O6 . 114.0(16) yes
C70 . C69 . O6 . 126.0(15) yes
C69 . C70 . C71 . 117.7(15) yes
C69 . C70 . H701 . 121.4 no
C71 . C70 . H701 . 121.0 no
C70 . C71 . C72 . 121.7(16) yes
C70 . C71 . N2 . 123.4(16) yes
C72 . C71 . N2 . 114.9(15) yes
C71 . C72 . C73 . 123.7(18) yes
C71 . C72 . N3 . 110.7(17) yes
C73 . C72 . N3 . 126(2) yes
C72 . C73 . C74 . 120(2) yes
C72 . C73 . H731 . 120.1 no
C74 . C73 . H731 . 120.3 no
C73 . C74 . C75 . 118(2) yes
C73 . C74 . H741 . 120.7 no
C75 . C74 . H741 . 120.9 no
C74 . C75 . C76 . 121(2) yes
C74 . C75 . H751 . 119.5 no
C76 . C75 . H751 . 119.6 no
C75 . C76 . N3 . 123(2) yes
C75 . C76 . H761 . 118.3 no
N3 . C76 . H761 . 118.5 no
C21 . C100 . C1 . 108.6(14) yes
C21 . C100 . C41 . 111.7(13) yes
C1 . C100 . C41 . 109.7(13) yes
C21 . C100 . C61 . 109.0(13) yes
C1 . C100 . C61 . 110.4(14) yes
C41 . C100 . C61 . 107.6(14) yes
C2 . O1 . C1 . 111.3(13) yes
C22 . O2 . C21 . 111.5(11) yes
C42 . O4 . C41 . 113.9(13) yes
C61 . O6 . C69 . 118.1(13) yes
C66 . N1 . C62 . 117.9(20) yes
C71 . N2 . C67 . 118.6(14) yes
C76 . N3 . C72 . 112.3(20) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Au1 . Au2 1_455 3.1347(9) yes
Au1 . P1 . 2.278(5) yes
Au1 . C4 . 1.993(14) yes
Au2 . P2 . 2.259(5) yes
Au2 . C24 . 2.006(13) yes
Au3 . P4 . 2.262(5) yes
Au3 . C44 . 2.027(18) yes
P1 . C5 . 1.859(9) yes
P1 . C9 . 1.862(9) yes
P1 . C13 . 1.852(9) yes
P2 . C25 . 1.857(9) yes
P2 . C29 . 1.853(9) yes
P2 . C33 . 1.847(9) yes
P4 . C45 . 1.856(9) yes
P4 . C49 . 1.851(9) yes
P4 . C53 . 1.857(9) yes
C1 . C100 . 1.53(2) yes
C1 . O1 . 1.425(18) yes
C1 . H11 . 0.930 no
C1 . H12 . 0.930 no
C2 . C3 . 1.46(3) yes
C2 . O1 . 1.45(2) yes
C2 . H21 . 0.930 no
C2 . H22 . 0.930 no
C3 . C4 . 1.17(2) yes
C5 . C6 . 1.505(16) yes
C5 . H51 . 0.930 no
C5 . H52 . 0.930 no
C6 . C7 . 1.509(17) yes
C6 . H61 . 0.930 no
C6 . H62 . 0.930 no
C7 . C8 . 1.505(17) yes
C7 . H71 . 0.930 no
C7 . H72 . 0.930 no
C8 . H81 . 0.930 no
C8 . H82 . 0.930 no
C8 . H83 . 0.930 no
C9 . C10 . 1.483(17) yes
C9 . H91 . 0.930 no
C9 . H92 . 0.930 no
C10 . C11 . 1.507(18) yes
C10 . H101 . 0.930 no
C10 . H102 . 0.930 no
C11 . C12 . 1.499(18) yes
C11 . H111 . 0.930 no
C11 . H112 . 0.930 no
C12 . H121 . 0.930 no
C12 . H122 . 0.930 no
C12 . H123 . 0.930 no
C13 . C14 . 1.475(17) yes
C13 . H131 . 0.930 no
C13 . H132 . 0.930 no
C14 . C15 . 1.525(18) yes
C14 . H141 . 0.930 no
C14 . H142 . 0.930 no
C15 . C16 . 1.497(18) yes
C15 . H151 . 0.930 no
C15 . H152 . 0.930 no
C16 . H161 . 0.930 no
C16 . H162 . 0.930 no
C16 . H163 . 0.930 no
C21 . C100 . 1.53(2) yes
C21 . O2 . 1.399(18) yes
C21 . H211 . 0.930 no
C21 . H212 . 0.930 no
C22 . C23 . 1.49(2) yes
C22 . O2 . 1.408(18) yes
C22 . H221 . 0.930 no
C22 . H222 . 0.930 no
C23 . C24 . 1.18(2) yes
C25 . C26 . 1.510(15) yes
C25 . H251 . 0.930 no
C25 . H252 . 0.930 no
C26 . C27 . 1.494(16) yes
C26 . H261 . 0.930 no
C26 . H262 . 0.930 no
C27 . C28 . 1.493(17) yes
C27 . H271 . 0.930 no
C27 . H272 . 0.930 no
C28 . H281 . 0.930 no
C28 . H282 . 0.930 no
C28 . H283 . 0.930 no
C29 . C30 . 1.476(18) yes
C29 . H291 . 0.930 no
C29 . H292 . 0.930 no
C30 . C31 . 1.530(18) yes
C30 . H301 . 0.930 no
C30 . H302 . 0.930 no
C31 . C32 . 1.506(18) yes
C31 . H311 . 0.930 no
C31 . H312 . 0.930 no
C32 . H321 . 0.930 no
C32 . H322 . 0.930 no
C32 . H323 . 0.930 no
C33 . C34 . 1.464(18) yes
C33 . H331 . 0.930 no
C33 . H332 . 0.930 no
C34 . C35 . 1.518(18) yes
C34 . H341 . 0.930 no
C34 . H342 . 0.930 no
C35 . C36 . 1.489(18) yes
C35 . H351 . 0.930 no
C35 . H352 . 0.930 no
C36 . H361 . 0.930 no
C36 . H362 . 0.930 no
C36 . H363 . 0.930 no
C41 . C100 . 1.52(2) yes
C41 . O4 . 1.391(19) yes
C41 . H411 . 0.930 no
C41 . H412 . 0.930 no
C42 . C43 . 1.47(2) yes
C42 . O4 . 1.42(2) yes
C42 . H421 . 0.930 no
C42 . H422 . 0.930 no
C43 . C44 . 1.16(2) yes
C45 . C46 . 1.479(18) yes
C45 . H451 . 0.930 no
C45 . H452 . 0.930 no
C46 . C47 . 1.503(18) yes
C46 . H461 . 0.930 no
C46 . H462 . 0.930 no
C47 . C48 . 1.493(17) yes
C47 . H471 . 0.930 no
C47 . H472 . 0.930 no
C48 . H481 . 0.930 no
C48 . H482 . 0.930 no
C48 . H483 . 0.930 no
C49 . C50 . 1.466(18) yes
C49 . H491 . 0.930 no
C49 . H492 . 0.930 no
C50 . C51 . 1.520(18) yes
C50 . H501 . 0.930 no
C50 . H502 . 0.930 no
C51 . C52 . 1.474(18) yes
C51 . H511 . 0.930 no
C51 . H512 . 0.930 no
C52 . H521 . 0.930 no
C52 . H522 . 0.930 no
C52 . H523 . 0.930 no
C53 . C54 . 1.535(10) yes
C53 . H531 . 0.930 no
C53 . H532 . 0.930 no
C54 . C55 . 1.531(10) yes
C54 . H541 . 0.930 no
C54 . H542 . 0.930 no
C55 . C56 . 1.538(10) yes
C55 . H551 . 0.930 no
C55 . H552 . 0.930 no
C56 . H561 . 0.930 no
C56 . H562 . 0.930 no
C56 . H563 . 0.930 no
C61 . C100 . 1.51(2) yes
C61 . O6 . 1.43(2) yes
C61 . H611 . 0.930 no
C61 . H612 . 0.930 no
C62 . C63 . 1.38(3) yes
C62 . N1 . 1.31(2) yes
C62 . H621 . 0.930 no
C63 . C64 . 1.37(3) yes
C63 . H631 . 0.930 no
C64 . C65 . 1.40(3) yes
C64 . H641 . 0.930 no
C65 . C66 . 1.40(3) yes
C65 . H651 . 0.930 no
C66 . C67 . 1.48(3) yes
C66 . N1 . 1.35(3) yes
C67 . C68 . 1.39(2) yes
C67 . N2 . 1.30(2) yes
C68 . C69 . 1.39(2) yes
C68 . H681 . 0.930 no
C69 . C70 . 1.35(2) yes
C69 . O6 . 1.377(19) yes
C70 . C71 . 1.38(2) yes
C70 . H701 . 0.930 no
C71 . C72 . 1.52(3) yes
C71 . N2 . 1.33(2) yes
C72 . C73 . 1.35(3) yes
C72 . N3 . 1.33(2) yes
C73 . C74 . 1.38(3) yes
C73 . H731 . 0.930 no
C74 . C75 . 1.36(4) yes
C74 . H741 . 0.930 no
C75 . C76 . 1.30(4) yes
C75 . H751 . 0.930 no
C76 . N3 . 1.48(3) yes
C76 . H761 . 0.930 no
