#------------------------------------------------------------------------------
#$Date: 2021-01-01 02:20:21 +0200 (Fri, 01 Jan 2021) $
#$Revision: 260323 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/54/4135482.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_4135482
loop_
_publ_author_name
'Liu, Wenqi'
'Jones, Leighton O.'
'Wu, Huang'
'Stern, Charlotte L.'
'Sponenburg, Rebecca A.'
'Schatz, George C.'
'Stoddart, J. Fraser'
_publ_section_title
;
 Supramolecular Gold Stripping from Activated Carbon Using
 α-Cyclodextrin.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.0c11769
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C108 H192 K3 O96, 3(C2 Au N2), 15(H2 O)'
_chemical_formula_sum            'C38 H74 Au K N2 O37'
_chemical_formula_weight         1387.05
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-09-24
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   13.99063(13)
_cell_length_b                   23.4405(2)
_cell_length_c                   51.2967(4)
_cell_measurement_reflns_used    36729
_cell_measurement_temperature    100.02(10)
_cell_measurement_theta_max      77.5960
_cell_measurement_theta_min      3.5900
_cell_volume                     16822.6(2)
_computing_cell_refinement       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.80a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.02(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -21.00  69.00   0.50    1.72    --   47.53 -74.00 -72.00  180
  2  ω    -67.00 -33.00   0.50    6.89    -- -106.00  56.00 -77.00   68
  3  ω   -169.00 -91.00   0.50    6.89    -- -106.00 -96.00  41.00  156
  4  ω   -176.00 -96.00   0.50    6.89    -- -106.00 -56.00 139.00  160
  5  ω     42.00 102.00   0.50    6.89    --  113.25 -74.00 -72.00  120
  6  ω    -15.00  23.00   0.50    1.72    --  -47.53  19.00   0.00   76
  7  ω   -117.00 -83.00   0.50    1.72    --  -47.53-125.00 -30.00   68
  8  ω   -107.00 -82.00   0.50    1.72    --  -47.53-125.00  90.00   50
  9  ω    -13.00  18.00   0.50    1.72    --  -47.53  19.00  60.00   62
 10  ω    -27.00  12.00   0.50    1.72    --   47.53 -19.00 150.00   78
 11  ω    -64.00 -34.00   0.50    6.89    -- -106.00   0.00 120.00   60
 12  ω    -76.00 -42.00   0.50    6.89    -- -106.00   0.00  60.00   68
 13  ω    -71.00 -34.00   0.50    6.89    -- -106.00   0.00 -60.00   74
 14  ω    -75.00 -39.00   0.50    6.89    -- -106.00  61.00  60.00   72
 15  ω    127.00 164.00   0.50    6.89    --  113.25  15.00   0.00   74
 16  ω     44.00  69.00   0.50    6.89    --  113.25 -61.00 120.00   50
 17  ω     43.00  68.00   0.50    6.89    --  113.25 -61.00  60.00   50
 18  ω     45.00  70.00   0.50    6.89    --  113.25 -61.00-120.00   50
 19  ω     83.00 108.00   0.50    6.89    --  113.25-125.00 -60.00   50
 20  ω    142.00 172.00   0.50    6.89    --  113.25  30.00 120.00   60
 21  ω     45.00  70.00   0.50    6.89    --  113.25 -61.00   0.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0894725000
_diffrn_orient_matrix_UB_12      0.0376825000
_diffrn_orient_matrix_UB_13      -0.0030980000
_diffrn_orient_matrix_UB_21      0.0135490000
_diffrn_orient_matrix_UB_22      0.0225576000
_diffrn_orient_matrix_UB_23      0.0279911000
_diffrn_orient_matrix_UB_31      0.0625770000
_diffrn_orient_matrix_UB_32      0.0489288000
_diffrn_orient_matrix_UB_33      -0.0104707000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0620
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       57
_diffrn_reflns_limit_l_min       -65
_diffrn_reflns_number            97178
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.292
_diffrn_reflns_theta_min         3.274
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.517
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.846
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.80a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       needle
_exptl_crystal_F_000             8520
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.168
_exptl_crystal_size_mid          0.046
_exptl_crystal_size_min          0.015
_refine_diff_density_max         3.413
_refine_diff_density_min         -2.661
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details
;
 Flack x determined using 11919 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2243
_refine_ls_number_reflns         34431
_refine_ls_number_restraints     1832
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0588
_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)+(0.0558P)²+97.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1425
_refine_ls_wR_factor_ref         0.1474
_reflns_Friedel_coverage         0.796
_reflns_Friedel_fraction_full    0.974
_reflns_Friedel_fraction_max     0.898
_reflns_number_gt                31036
_reflns_number_total             34431
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c11769_si_002.cif
_cod_data_source_block           cx2044
_cod_original_cell_volume        16822.6(3)
_cod_database_code               4135482
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         C38H60AuKN2O30
_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.
;
_shelx_estimated_absorpt_t_max   0.909
_shelx_estimated_absorpt_t_min   0.407
_diffrn_oxdiff_digest_frames
;
019400236024167b1168fad422c2e3c3a601676619f
;
_diffrn_oxdiff_digest_hkl
;
018ed2113fb10266362b51f3155022e454733c
;
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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 O(H) groups, All O(H,H) groups
2. Restrained distances
 O3B-H3BA
 0.87 with sigma of 0.01
 O4B-H4BA
 0.87 with sigma of 0.01
 O8A-H8AA
 0.87 with sigma of 0.01
 O9A-H9AA
 0.87 with sigma of 0.01
 O15A-H15B
 0.87 with sigma of 0.01
 O23A-H23B
 0.87 with sigma of 0.01
 O24A-H24C
 0.87 with sigma of 0.01
 O21W-H21C = O21W-H21D
 0.87 with sigma of 0.02
 C2B-H3BA
 1.910172 with sigma of 0.02
 K2-H3BA
 3.639354 with sigma of 0.02
 C3B-H4BA
 1.903837 with sigma of 0.02
 K2-H4BA
 3.443427 with sigma of 0.02
 C8A-H8AA
 1.897074 with sigma of 0.02
 K3-H8AA
 3.492367 with sigma of 0.02
 C9A-H9AA
 1.896562 with sigma of 0.02
 K3-H9AA
 3.565945 with sigma of 0.02
 C18A-H15B
 1.922644 with sigma of 0.02
 K1-H15B
 3.343829 with sigma of 0.02
 C26A-H23B
 1.92164 with sigma of 0.02
 K2-H23B
 3.953299 with sigma of 0.02
 C27A-H24C
 1.898986 with sigma of 0.02
 K2-H24C
 3.499847 with sigma of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4.a Everything fixed:
 H12G, H12H, H15F, H15G, H18I, H18J
4.b Free rotating group:
 O2W(H2WA,H2WB), O3W(H3WA,H3WB), O4W(H4WA,H4WB), O6W(H6WA,H6WB), O7W(H7WA,
 H7WB), O8W(H8WA,H8WB), O11W(H11C,H11D), O13W(H13F,H13G), O14W(H14F,H14G),
 O16W(H16C,H16D), O19W(H19F,H19G), O20W(H20F,H20G)
4.c Rotating group:
 O1W(H1WA,H1WB), O5W(H5WA,H5WB), O9W(H9WA,H9WB), O17W(H17C,H17D), O10W(H10F,
 H10G), O21W(H21C,H21D)
4.d Ternary CH refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C11(H11), C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20),
  C21(H21), C22(H22), C23(H23), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C31(H31), C32(H32), C33(H33), C34(H34), C35(H35), C1A(H1A), C1B(H1B),
  C2A(H2A), C2B(H2B), C3A(H3A), C3B(H3B), C4A(H4A), C4B(H4B), C5A(H5A),
 C5B(H5B), C7A(H7A), C7B(H7B), C8A(H8A), C8B(H8B), C9A(H9A), C9B(H9B),
 C10A(H10A), C10B(H10C), C11A(H11A), C11B(H11B), C13A(H13A), C13B(H13C),
 C14A(H14A), C14B(H14C), C15A(H15A), C15B(H15C), C16A(H16A), C16B(H16B),
 C17A(H17A), C17B(H17B), C19A(H19A), C19B(H19C), C20A(H20A), C20B(H20C),
 C21A(H21A), C21B(H21B), C22A(H22A), C22B(H22B), C23A(H23A), C23B(H23C),
 C25A(H25A), C25B(H25C), C26A(H26A), C26B(H26B), C27A(H27A), C27B(H27B),
 C28A(H28A), C28B(H28C), C29A(H29A), C29B(H29C), C31A(H31A), C31B(H31B),
 C32A(H32A), C32B(H32B), C33A(H33A), C33B(H33B), C34A(H34A), C34B(H34B),
 C35A(H35A), C35B(H35B)
4.e Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C12(H12E,H12F), C18(H18G,H18H), C24(H24G,H24H), C30(H30G,H30H),
 C36(H36E,H36F), C6A(H6AA,H6AB), C6B(H6BA,H6BB), C12A(H12A,H12B), C12B(H12C,
 H12D), C18A(H18A,H18B), C18B(H18D,H18E), C24A(H24A,H24B), C24B(H24D,H24E),
 C30A(H30A,H30B), C30B(H30D,H30E), C36A(H36A,H36B), C36B(H36C,H36D)
4.f Tetrahedral OH refined with riding coordinates:
 O5A(H5AA)
4.g Idealised tetrahedral OH refined as rotating group:
 O3(H3C), O4(H4C), O5(H5C), O8(H8C), O9(H9C), O10(H10E), O13(H13E), O14(H14E),
 O15(H15E), O18(H18), O19(H19E), O20(H20E), O23(H23E), O24(H24), O25(H25E),
 O28(H28E), O29(H29E), O30(H30), O3A(H3AA), O4A(H4AA), O5B(H5BA), O8B(H8BA),
 O9B(H9BA), O10A(H10B), O10B(H10D), O13A(H13B), O13B(H13D), O14A(H14B),
 O14B(H14D), O15B(H15D), O18A(H18C), O18B(H18F), O19A(H19B), O19B(H19D),
 O20A(H20B), O20B(H20D), O23B(H23D), O24B(H24F), O25A(H25B), O25B(H25D),
 O28A(H28B), O28B(H28D), O29A(H29B), O29B(H29D), O30A(H30C), O30B(H30F)
;
_olex2_date_sample_data_collection 2020-09-23
_olex2_date_sample_submission    2020-09-23
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder with Paratone oil'
_olex2_submission_original_sample_id cx2044
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.496
_oxdiff_exptl_absorpt_empirical_full_min 0.716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
O1 O 0.5068(4) 0.3369(3) 0.15482(13) 0.0190(11) Uani 1 1 d . U . . .
O2 O 0.6383(4) 0.3500(3) 0.12764(13) 0.0202(11) Uani 1 1 d . U . . .
O3 O 0.6266(5) 0.3087(3) 0.19550(14) 0.0278(14) Uani 1 1 d . U . . .
H3C H 0.669944 0.305859 0.206748 0.042 Uiso 1 1 calc GR . . . .
O4 O 0.7165(5) 0.4221(3) 0.19830(13) 0.0243(13) Uani 1 1 d . U . . .
H4C H 0.683110 0.430021 0.211420 0.036 Uiso 1 1 calc GR . . . .
O5 O 0.7732(5) 0.4186(3) 0.10271(15) 0.0299(15) Uani 1 1 d . U . . .
H5C H 0.779832 0.383039 0.103727 0.045 Uiso 1 1 calc GR . . . .
O6 O 0.6498(4) 0.4927(3) 0.15651(12) 0.0210(11) Uani 1 1 d . U . . .
O7 O 0.6737(5) 0.5662(3) 0.12677(13) 0.0233(12) Uani 1 1 d . U . . .
O8 O 0.7515(5) 0.5498(3) 0.19456(14) 0.0247(13) Uani 1 1 d . U . . .
H8C H 0.766808 0.573760 0.205982 0.037 Uiso 1 1 calc GR . . . .
O9 O 0.6145(5) 0.6445(3) 0.19747(13) 0.0233(13) Uani 1 1 d . U . . .
H9C H 0.614336 0.628880 0.212203 0.035 Uiso 1 1 calc GR . . . .
O10 O 0.6213(5) 0.6637(3) 0.09970(15) 0.0329(16) Uani 1 1 d . U . . .
H10E H 0.593881 0.694331 0.103757 0.049 Uiso 1 1 calc GR . . . .
O11 O 0.4752(4) 0.6404(3) 0.15843(14) 0.0204(12) Uani 1 1 d . U . . .
O12 O 0.3837(5) 0.7020(3) 0.13359(15) 0.0283(13) Uani 1 1 d . U . . .
O13 O 0.4449(5) 0.7077(4) 0.20242(16) 0.0340(16) Uani 1 1 d . U . . .
H13E H 0.475731 0.676953 0.202110 0.051 Uiso 1 1 calc GR . . . .
O14 O 0.2365(5) 0.6892(3) 0.20322(13) 0.0257(13) Uani 1 1 d . U . . .
H14E H 0.267670 0.692362 0.217136 0.039 Uiso 1 1 calc GR . . . .
O15 O 0.2195(7) 0.7311(5) 0.10678(18) 0.062(3) Uani 1 1 d . U . . .
H15E H 0.255828 0.750478 0.097201 0.093 Uiso 1 1 calc GR . . . .
O16 O 0.1724(4) 0.6276(3) 0.15921(13) 0.0196(11) Uani 1 1 d . U . . .
O17 O 0.0375(4) 0.6209(3) 0.13274(12) 0.0197(11) Uani 1 1 d . U . . .
O18 O 0.0491(5) 0.6347(3) 0.20365(14) 0.0278(14) Uani 1 1 d . U . . .
H18 H 0.106803 0.644506 0.203230 0.042 Uiso 1 1 calc GR . . . .
O19 O -0.0135(5) 0.5174(3) 0.19703(13) 0.0284(14) Uani 1 1 d . U . . .
H19E H 0.015212 0.487318 0.201181 0.043 Uiso 1 1 calc GR . . . .
O20 O -0.0982(5) 0.5599(3) 0.10523(15) 0.0306(15) Uani 1 1 d . U . . .
H20E H -0.126947 0.549003 0.091752 0.046 Uiso 1 1 calc GR . . . .
O21 O 0.0361(4) 0.4682(3) 0.14869(13) 0.0209(12) Uani 1 1 d . U . . .
O22 O 0.0006(4) 0.3992(3) 0.11775(13) 0.0206(11) Uani 1 1 d . U . . .
O23 O -0.0867(5) 0.4097(3) 0.18484(14) 0.0249(13) Uani 1 1 d . U . . .
H23E H -0.066712 0.443432 0.186061 0.037 Uiso 1 1 calc GR . . . .
O24 O 0.0440(5) 0.3085(3) 0.18567(13) 0.0225(13) Uani 1 1 d . U . . .
H24 H 0.028466 0.320087 0.200568 0.034 Uiso 1 1 calc GR . . . .
O25 O 0.0405(5) 0.3007(3) 0.09003(15) 0.0311(15) Uani 1 1 d . U . . .
H25E H 0.064723 0.268260 0.092247 0.047 Uiso 1 1 calc GR . . . .
O26 O 0.1940(4) 0.3216(3) 0.15058(13) 0.0200(12) Uani 1 1 d . U . . .
O27 O 0.2977(5) 0.2723(3) 0.12299(13) 0.0235(12) Uani 1 1 d . U . . .
O28 O 0.2291(5) 0.2459(3) 0.19079(13) 0.0230(12) Uani 1 1 d . U . . .
H28E H 0.180291 0.265894 0.188117 0.034 Uiso 1 1 calc GR . . . .
O29 O 0.4329(5) 0.2681(3) 0.19430(13) 0.0223(13) Uani 1 1 d . U . . .
H29E H 0.423336 0.286886 0.208000 0.033 Uiso 1 1 calc GR . . . .
O30 O 0.4824(7) 0.2663(4) 0.09658(19) 0.046(2) Uani 1 1 d . U . . .
H30 H 0.539451 0.274795 0.093305 0.069 Uiso 1 1 calc GR . . . .
C1 C 0.6028(6) 0.3227(4) 0.14956(18) 0.0198(13) Uani 1 1 d . U . . .
H1 H 0.607876 0.280465 0.147026 0.024 Uiso 1 1 calc R . . . .
C2 C 0.6614(7) 0.3399(4) 0.17364(18) 0.0203(13) Uani 1 1 d . U . . .
H2 H 0.729752 0.329256 0.170632 0.024 Uiso 1 1 calc R . . . .
C3 C 0.6555(7) 0.4031(4) 0.17755(18) 0.0204(14) Uani 1 1 d . U . . .
H3 H 0.588136 0.412694 0.182327 0.024 Uiso 1 1 calc R . . . .
C4 C 0.6805(7) 0.4355(4) 0.15228(18) 0.0196(14) Uani 1 1 d . U . . .
H4 H 0.751251 0.434838 0.149532 0.024 Uiso 1 1 calc R . . . .
C5 C 0.6303(6) 0.4106(4) 0.12827(18) 0.0198(13) Uani 1 1 d . U . . .
H5 H 0.561127 0.421334 0.128800 0.024 Uiso 1 1 calc R . . . .
C6 C 0.6736(7) 0.4326(4) 0.10329(19) 0.0240(16) Uani 1 1 d . U . . .
H6A H 0.640884 0.415163 0.088154 0.029 Uiso 1 1 calc R . . . .
H6B H 0.665451 0.474512 0.102224 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7102(6) 0.5383(4) 0.14891(18) 0.0190(12) Uani 1 1 d . U . . .
H7 H 0.775762 0.523501 0.145114 0.023 Uiso 1 1 calc R . . . .
C8 C 0.7136(7) 0.5784(4) 0.17262(19) 0.0223(14) Uani 1 1 d . U . . .
H8 H 0.756646 0.611140 0.168337 0.027 Uiso 1 1 calc R . . . .
C9 C 0.6145(7) 0.6015(4) 0.17759(18) 0.0207(14) Uani 1 1 d . U . . .
H9 H 0.571811 0.569507 0.183110 0.025 Uiso 1 1 calc R . . . .
C10 C 0.5737(6) 0.6289(4) 0.15318(18) 0.0197(14) Uani 1 1 d . U . . .
H10 H 0.608270 0.665263 0.149288 0.024 Uiso 1 1 calc R . . . .
C11 C 0.5802(7) 0.5885(4) 0.12982(19) 0.0228(14) Uani 1 1 d . U . . .
H11 H 0.534449 0.556183 0.132423 0.027 Uiso 1 1 calc R . . . .
C12 C 0.5585(7) 0.6173(5) 0.1041(2) 0.0279(17) Uani 1 1 d . U . . .
H12E H 0.564957 0.589361 0.089760 0.033 Uiso 1 1 calc R . . . .
H12F H 0.491671 0.631314 0.104203 0.033 Uiso 1 1 calc R . . . .
C13 C 0.4428(7) 0.6966(4) 0.1558(2) 0.0240(14) Uani 1 1 d . U . . .
H13 H 0.498583 0.723056 0.154302 0.029 Uiso 1 1 calc R . . . .
C14 C 0.3853(7) 0.7110(4) 0.1802(2) 0.0237(14) Uani 1 1 d . U . . .
H14 H 0.361917 0.751109 0.178530 0.028 Uiso 1 1 calc R . . . .
C15 C 0.3001(6) 0.6725(4) 0.18233(18) 0.0209(14) Uani 1 1 d . U . . .
H15 H 0.322692 0.632643 0.185585 0.025 Uiso 1 1 calc R . . . .
C16 C 0.2410(6) 0.6732(4) 0.15755(18) 0.0190(14) Uani 1 1 d . U . . .
H16 H 0.206976 0.710594 0.155983 0.023 Uiso 1 1 calc R . . . .
C17 C 0.3034(7) 0.6635(5) 0.1334(2) 0.0283(16) Uani 1 1 d . U . . .
H17 H 0.327226 0.623267 0.133381 0.034 Uiso 1 1 calc R . . . .
C18 C 0.2529(8) 0.6754(7) 0.1081(2) 0.046(2) Uani 1 1 d . U . . .
H18G H 0.297502 0.668517 0.093438 0.055 Uiso 1 1 calc R . . . .
H18H H 0.198448 0.648789 0.106198 0.055 Uiso 1 1 calc R . . . .
C19 C 0.0743(6) 0.6407(4) 0.15700(18) 0.0192(13) Uani 1 1 d . U . . .
H19 H 0.064970 0.682901 0.158373 0.023 Uiso 1 1 calc R . . . .
C20 C 0.0232(7) 0.6110(4) 0.17947(18) 0.0218(14) Uani 1 1 d . U . . .
H20 H -0.046950 0.617546 0.177113 0.026 Uiso 1 1 calc R . . . .
C21 C 0.0404(6) 0.5472(4) 0.17762(18) 0.0199(14) Uani 1 1 d . U . . .
H21 H 0.110035 0.538918 0.179900 0.024 Uiso 1 1 calc R . . . .
C22 C 0.0070(6) 0.5256(4) 0.15102(17) 0.0175(13) Uani 1 1 d . U . . .
H22 H -0.064304 0.527597 0.150124 0.021 Uiso 1 1 calc R . . . .
C23 C 0.0498(7) 0.5605(4) 0.12870(18) 0.0203(13) Uani 1 1 d . U . . .
H23 H 0.119488 0.551631 0.127122 0.024 Uiso 1 1 calc R . . . .
C24 C 0.0001(7) 0.5474(4) 0.10288(19) 0.0249(16) Uani 1 1 d . U . . .
H24G H 0.028604 0.570685 0.088783 0.030 Uiso 1 1 calc R . . . .
H24H H 0.008784 0.506622 0.098396 0.030 Uiso 1 1 calc R . . . .
C25 C -0.0316(7) 0.4268(4) 0.14057(18) 0.0209(13) Uani 1 1 d . U . . .
H25 H -0.093811 0.446169 0.136830 0.025 Uiso 1 1 calc R . . . .
C26 C -0.0460(6) 0.3836(4) 0.16249(18) 0.0213(14) Uani 1 1 d . U . . .
H26 H -0.091012 0.353409 0.156194 0.026 Uiso 1 1 calc R . . . .
C27 C 0.0502(6) 0.3556(4) 0.16834(18) 0.0187(14) Uani 1 1 d . U . . .
H27 H 0.094159 0.384777 0.175987 0.022 Uiso 1 1 calc R . . . .
C28 C 0.0953(6) 0.3317(4) 0.14347(19) 0.0204(14) Uani 1 1 d . U . . .
H28 H 0.063862 0.294831 0.138732 0.024 Uiso 1 1 calc R . . . .
C29 C 0.0931(6) 0.3720(4) 0.12027(18) 0.0209(14) Uani 1 1 d . U . . .
H29 H 0.142455 0.402305 0.123012 0.025 Uiso 1 1 calc R . . . .
C30 C 0.1118(7) 0.3438(5) 0.0946(2) 0.0279(17) Uani 1 1 d . U . . .
H30G H 0.109883 0.372506 0.080507 0.033 Uiso 1 1 calc R . . . .
H30H H 0.176108 0.326159 0.094761 0.033 Uiso 1 1 calc R . . . .
C31 C 0.2351(6) 0.2683(4) 0.14483(19) 0.0207(13) Uani 1 1 d . U . . .
H31 H 0.183547 0.239822 0.141122 0.025 Uiso 1 1 calc R . . . .
C32 C 0.2914(6) 0.2499(4) 0.16902(19) 0.0206(14) Uani 1 1 d . U . . .
H32 H 0.318137 0.211089 0.165610 0.025 Uiso 1 1 calc R . . . .
C33 C 0.3743(6) 0.2899(4) 0.17398(18) 0.0178(13) Uani 1 1 d . U . . .
H33 H 0.349391 0.328376 0.179028 0.021 Uiso 1 1 calc R . . . .
C34 C 0.4352(6) 0.2952(4) 0.14957(18) 0.0201(14) Uani 1 1 d . U . . .
H34 H 0.465943 0.257733 0.145599 0.024 Uiso 1 1 calc R . . . .
C35 C 0.3742(7) 0.3140(4) 0.12660(18) 0.0234(15) Uani 1 1 d . U . . .
H35 H 0.345234 0.351954 0.130636 0.028 Uiso 1 1 calc R . . . .
C36 C 0.4278(7) 0.3180(5) 0.1010(2) 0.0294(18) Uani 1 1 d . U . . .
H36E H 0.381774 0.323610 0.086543 0.035 Uiso 1 1 calc R . . . .
H36F H 0.471379 0.351253 0.101384 0.035 Uiso 1 1 calc R . . . .
Au1 Au 0.34893(3) 0.48597(2) 0.14318(2) 0.03582(11) Uani 1 1 d . U . . .
N1 N 0.4453(8) 0.4899(9) 0.1975(2) 0.078(5) Uani 1 1 d . U . . .
N2 N 0.2579(9) 0.4798(7) 0.0885(2) 0.063(4) Uani 1 1 d . U . . .
C37 C 0.4066(9) 0.4895(9) 0.1785(2) 0.061(4) Uani 1 1 d . U . . .
C38 C 0.2919(9) 0.4821(6) 0.1077(2) 0.044(3) Uani 1 1 d . U . . .
Au1A Au 0.16838(3) 0.48870(2) 0.29967(2) 0.03759(12) Uani 1 1 d . U . . .
N1A N 0.0829(8) 0.5058(6) 0.2442(2) 0.052(3) Uani 1 1 d . U . . .
N2A N 0.2555(11) 0.4753(9) 0.3550(2) 0.082(5) Uani 1 1 d . U . . .
C37A C 0.1156(7) 0.4990(5) 0.2646(2) 0.037(2) Uani 1 1 d . U . . .
C38A C 0.2222(12) 0.4787(9) 0.3356(3) 0.070(5) Uani 1 1 d . U . . .
Au1B Au -0.27525(4) 0.50067(3) 0.50255(2) 0.04570(14) Uani 1 1 d . U . . .
N1B N -0.2256(16) 0.4997(16) 0.4431(3) 0.160(13) Uani 1 1 d . U . . .
N2B N -0.3276(7) 0.5054(5) 0.56116(18) 0.048(3) Uani 1 1 d . U . . .
C37B C -0.2386(13) 0.5008(13) 0.4641(3) 0.095(8) Uani 1 1 d . U . . .
C38B C -0.3092(8) 0.5036(5) 0.5409(2) 0.037(2) Uani 1 1 d . U . . .
K1 K -0.23722(13) 0.68211(8) 0.26147(4) 0.0209(4) Uani 1 1 d D U . . .
K2 K -0.07950(19) 0.31674(12) 0.39206(5) 0.0393(5) Uani 1 1 d D U . . .
K3 K 0.5224(3) 0.6508(2) 0.39697(6) 0.0708(11) Uani 1 1 d D U . . .
O1A O 0.3857(5) 0.3504(3) 0.30840(14) 0.0236(12) Uani 1 1 d . U . . .
O1B O -0.0054(5) 0.4190(3) 0.47974(15) 0.0253(13) Uani 1 1 d . U . . .
O1W O -0.1446(5) 0.6274(3) 0.22333(13) 0.0233(12) Uani 1 1 d . U . . .
H1WA H -0.082887 0.626460 0.226934 0.035 Uiso 1 1 d GR . . . .
H1WB H -0.148381 0.647233 0.208197 0.035 Uiso 1 1 d GR . . . .
O2A O 0.4838(5) 0.3953(3) 0.27803(14) 0.0260(12) Uani 1 1 d . U . . .
O2B O -0.0186(5) 0.3443(3) 0.50929(13) 0.0243(12) Uani 1 1 d . U . . .
O3A O 0.5284(7) 0.3437(4) 0.34399(17) 0.0409(18) Uani 1 1 d . U . . .
H3AA H 0.557174 0.357778 0.356839 0.061 Uiso 1 1 calc GR . . . .
O3B O 0.0328(5) 0.3430(3) 0.43910(15) 0.0306(13) Uani 1 1 d D U . . .
H3BA H 0.090(4) 0.355(5) 0.4424(6) 0.046 Uiso 1 1 d DR . . . .
O4A O 0.5712(6) 0.4672(3) 0.34722(17) 0.0370(17) Uani 1 1 d . U . . .
H4AA H 0.616586 0.483554 0.339535 0.055 Uiso 1 1 calc GR . . . .
O4B O -0.1507(5) 0.2918(3) 0.44081(14) 0.0305(13) Uani 1 1 d D U . . .
H4BA H -0.204(4) 0.275(4) 0.4461(7) 0.046 Uiso 1 1 d DR . . . .
O5A O 0.5144(5) 0.4951(4) 0.24748(14) 0.0352(16) Uani 1 1 d . U . . .
H5AA H 0.540484 0.465576 0.241563 0.053 Uiso 1 1 calc R . . . .
O5B O -0.1667(6) 0.2694(3) 0.53879(15) 0.0327(15) Uani 1 1 d . U . . .
H5BA H -0.112143 0.255338 0.541131 0.049 Uiso 1 1 calc GR . . . .
O5W O -0.1970(12) 0.4111(6) 0.4009(2) 0.099(5) Uani 1 1 d . U . . .
H5WA H -0.166960 0.450642 0.397241 0.149 Uiso 1 1 d GR . . . .
H5WB H -0.215917 0.417846 0.420142 0.149 Uiso 1 1 d GR . . . .
O6A O 0.4640(5) 0.5324(3) 0.31236(14) 0.0232(12) Uani 1 1 d . U . . .
O6B O -0.2611(4) 0.3204(3) 0.48493(13) 0.0202(11) Uani 1 1 d . U . . .
O7A O 0.4490(5) 0.6067(3) 0.28197(13) 0.0226(12) Uani 1 1 d . U . . .
O7B O -0.3722(5) 0.2930(3) 0.51651(13) 0.0230(12) Uani 1 1 d . U . . .
O8A O 0.5571(5) 0.6038(4) 0.34695(15) 0.0356(16) Uani 1 1 d D U . . .
H8AA H 0.585(8) 0.572(3) 0.3420(8) 0.053 Uiso 1 1 d DR . . . .
O8B O -0.3459(5) 0.2503(3) 0.44791(14) 0.0268(13) Uani 1 1 d . U . . .
H8BA H -0.314592 0.220259 0.450584 0.040 Uiso 1 1 calc GR . . . .
O9A O 0.3957(5) 0.6764(3) 0.35463(14) 0.0281(13) Uani 1 1 d D U . . .
H9AA H 0.340(4) 0.693(3) 0.3531(10) 0.042 Uiso 1 1 d DR . . . .
O9B O -0.5240(5) 0.3109(3) 0.44831(14) 0.0272(14) Uani 1 1 d . U . . .
H9BA H -0.568713 0.334106 0.450899 0.041 Uiso 1 1 calc GR . . . .
O9W O 0.3718(9) 0.5567(6) 0.3895(2) 0.075(3) Uani 1 1 d . U . . .
H9WA H 0.327570 0.552517 0.404565 0.112 Uiso 1 1 d GR . . . .
H9WB H 0.399152 0.517513 0.389369 0.112 Uiso 1 1 d GR . . . .
O10A O 0.3099(8) 0.6880(4) 0.25561(17) 0.045(2) Uani 1 1 d . U . . .
H10B H 0.367436 0.692396 0.251391 0.068 Uiso 1 1 calc GR . . . .
O10B O -0.5437(5) 0.3261(3) 0.54556(15) 0.0300(15) Uani 1 1 d . U . . .
H10D H -0.530213 0.304269 0.558018 0.045 Uiso 1 1 calc GR . . . .
O11A O 0.2418(5) 0.6545(3) 0.32002(14) 0.0249(13) Uani 1 1 d . U . . .
O11B O -0.5224(5) 0.4009(3) 0.48566(14) 0.0242(12) Uani 1 1 d . U . . .
O12A O 0.1277(5) 0.7003(3) 0.29456(13) 0.0238(12) Uani 1 1 d . U . . .
O12B O -0.6324(5) 0.4475(3) 0.51141(14) 0.0249(12) Uani 1 1 d . U . . .
O13A O 0.1947(5) 0.7145(3) 0.36314(14) 0.0299(15) Uani 1 1 d . U . . .
H13B H 0.166897 0.728262 0.376214 0.045 Uiso 1 1 calc GR . . . .
O13B O -0.6334(7) 0.4126(4) 0.44259(17) 0.046(2) Uani 1 1 d . U . . .
H13D H -0.664654 0.425651 0.429956 0.069 Uiso 1 1 calc GR . . . .
O14A O -0.0027(6) 0.6777(4) 0.36617(16) 0.0404(18) Uani 1 1 d . U . . .
H14B H -0.043079 0.651510 0.368185 0.061 Uiso 1 1 calc GR . . . .
O14B O -0.6287(6) 0.5364(3) 0.44234(15) 0.0354(17) Uani 1 1 d . U . . .
H14D H -0.595180 0.566002 0.441115 0.053 Uiso 1 1 calc GR . . . .
O15A O -0.0512(5) 0.7014(3) 0.26745(15) 0.0267(13) Uani 1 1 d D U . . .
H15B H -0.016(2) 0.7323(9) 0.268(3) 0.040 Uiso 1 1 d DR . . . .
O15B O -0.6967(5) 0.5415(3) 0.53942(15) 0.0285(15) Uani 1 1 d . U . . .
H15D H -0.703083 0.577017 0.540726 0.043 Uiso 1 1 calc GR . . . .
O16A O -0.0559(5) 0.6059(3) 0.32322(15) 0.0249(13) Uani 1 1 d . U . . .
O16B O -0.5307(5) 0.5804(3) 0.48654(14) 0.0225(12) Uani 1 1 d . U . . .
O17A O -0.1800(5) 0.5865(3) 0.29440(14) 0.0227(11) Uani 1 1 d . U . . .
O17B O -0.5117(5) 0.6565(3) 0.51499(14) 0.0261(13) Uani 1 1 d . U . . .
O17W O 0.0088(6) 0.2127(4) 0.40469(15) 0.0358(16) Uani 1 1 d . U . . .
H17C H 0.024289 0.194408 0.390930 0.054 Uiso 1 1 d GR . . . .
H17D H -0.032896 0.190413 0.412293 0.054 Uiso 1 1 d GR . . . .
O18A O -0.1765(9) 0.5984(4) 0.36502(18) 0.056(2) Uani 1 1 d . U . . .
H18C H -0.168769 0.572104 0.375956 0.083 Uiso 1 1 calc GR . . . .
O18B O -0.5740(6) 0.6533(3) 0.44548(15) 0.0312(15) Uani 1 1 d . U . . .
H18F H -0.569895 0.617603 0.444857 0.047 Uiso 1 1 calc GR . . . .
O19A O -0.2263(6) 0.4767(3) 0.35629(15) 0.0345(15) Uani 1 1 d . U . . .
H19B H -0.203568 0.480721 0.371328 0.052 Uiso 1 1 calc GR . . . .
O19B O -0.3883(7) 0.7052(4) 0.44420(17) 0.047(2) Uani 1 1 d . U . . .
H19D H -0.431597 0.728286 0.439976 0.071 Uiso 1 1 calc GR . . . .
O20A O -0.2765(6) 0.5118(3) 0.26036(17) 0.0416(17) Uani 1 1 d . U . . .
H20B H -0.297172 0.544962 0.262836 0.062 Uiso 1 1 calc GR . . . .
O20B O -0.3840(6) 0.7333(4) 0.54301(18) 0.0417(19) Uani 1 1 d . U . . .
H20D H -0.332776 0.748192 0.548138 0.062 Uiso 1 1 calc GR . . . .
O21A O -0.1359(4) 0.4359(3) 0.31036(13) 0.0186(11) Uani 1 1 d . U . . .
O21B O -0.2724(5) 0.6771(3) 0.48696(14) 0.0236(12) Uani 1 1 d . U . . .
O22A O -0.1329(4) 0.3726(3) 0.27546(13) 0.0194(11) Uani 1 1 d . U . . .
O22B O -0.1466(5) 0.7044(3) 0.51378(14) 0.0270(12) Uani 1 1 d . U . . .
O23A O -0.2102(5) 0.3541(3) 0.34317(15) 0.0311(15) Uani 1 1 d D U . . .
H23B H -0.269(3) 0.364(5) 0.3398(6) 0.047 Uiso 1 1 d DR . . . .
O23B O -0.2045(5) 0.7532(3) 0.44751(15) 0.0304(15) Uani 1 1 d . U . . .
H23D H -0.253407 0.732614 0.446064 0.046 Uiso 1 1 calc GR . . . .
O24A O -0.0468(5) 0.2814(3) 0.34059(13) 0.0230(12) Uani 1 1 d D U . . .
H24C H -0.049(8) 0.2493(9) 0.3320(6) 0.034 Uiso 1 1 d DR . . . .
O24B O -0.0322(6) 0.6915(4) 0.43946(17) 0.0365(17) Uani 1 1 d . U . . .
H24F H -0.012458 0.661086 0.432693 0.055 Uiso 1 1 calc GR . . . .
O25A O -0.0362(5) 0.3076(3) 0.23692(13) 0.0244(13) Uani 1 1 d . U . . .
H25B H 0.005084 0.281801 0.235413 0.037 Uiso 1 1 calc GR . . . .
O25B O 0.0393(6) 0.6823(4) 0.53571(18) 0.0424(19) Uani 1 1 d . U . . .
H25D H 0.020556 0.714196 0.530326 0.064 Uiso 1 1 calc GR . . . .
O26A O 0.0886(4) 0.3116(3) 0.30162(13) 0.0194(11) Uani 1 1 d . U . . .
O26B O -0.0089(5) 0.5989(3) 0.47678(17) 0.0304(14) Uani 1 1 d . U . . .
O27A O 0.1990(4) 0.2705(3) 0.27332(13) 0.0196(11) Uani 1 1 d . U . . .
O27B O 0.1126(5) 0.5514(3) 0.49881(17) 0.0336(14) Uani 1 1 d . U . . .
O28A O 0.1334(5) 0.2334(4) 0.33942(15) 0.0322(16) Uani 1 1 d . U . . .
H28B H 0.158971 0.211230 0.350247 0.048 Uiso 1 1 calc GR . . . .
O28B O 0.0714(7) 0.5817(5) 0.4289(2) 0.054(2) Uani 1 1 d . U . . .
H28D H 0.118340 0.591156 0.419686 0.081 Uiso 1 1 calc GR . . . .
O29A O 0.3336(5) 0.2682(3) 0.34477(14) 0.0311(15) Uani 1 1 d . U . . .
H29B H 0.318914 0.284432 0.358815 0.047 Uiso 1 1 calc GR . . . .
O29B O 0.0764(8) 0.4584(4) 0.43187(18) 0.048(2) Uani 1 1 d . U . . .
H29D H 0.089277 0.425555 0.437343 0.072 Uiso 1 1 calc GR . . . .
O30A O 0.3659(5) 0.2701(3) 0.24448(14) 0.0271(14) Uani 1 1 d . U . . .
H30C H 0.337335 0.242035 0.251026 0.041 Uiso 1 1 calc GR . . . .
O30B O 0.1736(5) 0.4487(3) 0.52626(18) 0.0368(18) Uani 1 1 d . U . . .
H30F H 0.175254 0.419407 0.535692 0.055 Uiso 1 1 calc GR . . . .
C1A C 0.4796(6) 0.3569(4) 0.2996(2) 0.0234(13) Uani 1 1 d . U . . .
H1A H 0.505630 0.318898 0.294274 0.028 Uiso 1 1 calc R . . . .
C1B C 0.0225(7) 0.3624(4) 0.4853(2) 0.0239(13) Uani 1 1 d . U . . .
H1B H 0.093720 0.360615 0.486648 0.029 Uiso 1 1 calc R . . . .
C2A C 0.5386(7) 0.3806(4) 0.3220(2) 0.0286(16) Uani 1 1 d . U . . .
H2A H 0.607363 0.380656 0.316677 0.034 Uiso 1 1 calc R . . . .
C2B C -0.0107(7) 0.3244(4) 0.4628(2) 0.0241(14) Uani 1 1 d D U . . .
H2B H 0.007873 0.283914 0.466310 0.029 Uiso 1 1 calc R . . . .
C3A C 0.5092(7) 0.4424(4) 0.3286(2) 0.0259(16) Uani 1 1 d . U . . .
H3A H 0.444046 0.440787 0.336584 0.031 Uiso 1 1 calc R . . . .
C3B C -0.1187(7) 0.3289(4) 0.46109(18) 0.0208(14) Uani 1 1 d D U . . .
H3B H -0.137118 0.369103 0.456875 0.025 Uiso 1 1 calc R . . . .
C4A C 0.5015(6) 0.4790(4) 0.3041(2) 0.0233(14) Uani 1 1 d . U . . .
H4A H 0.566854 0.484969 0.296658 0.028 Uiso 1 1 calc R . . . .
C4B C -0.1617(6) 0.3120(4) 0.48694(17) 0.0200(13) Uani 1 1 d . U . . .
H4B H -0.148393 0.270696 0.490317 0.024 Uiso 1 1 calc R . . . .
C5A C 0.4395(7) 0.4498(4) 0.2840(2) 0.0237(14) Uani 1 1 d . U . . .
H5A H 0.375183 0.442578 0.291849 0.028 Uiso 1 1 calc R . . . .
C5B C -0.1210(7) 0.3475(4) 0.50895(18) 0.0223(15) Uani 1 1 d . U . . .
H5B H -0.139588 0.388174 0.505929 0.027 Uiso 1 1 calc R . . . .
C6A C 0.4260(7) 0.4808(5) 0.2586(2) 0.0281(17) Uani 1 1 d . U . . .
H6AA H 0.389679 0.456326 0.246426 0.034 Uiso 1 1 calc R . . . .
H6AB H 0.388434 0.515960 0.261685 0.034 Uiso 1 1 calc R . . . .
C6B C -0.1586(8) 0.3296(5) 0.53588(19) 0.0281(17) Uani 1 1 d . U . . .
H6BA H -0.114999 0.344485 0.549458 0.034 Uiso 1 1 calc R . . . .
H6BB H -0.222188 0.347091 0.538684 0.034 Uiso 1 1 calc R . . . .
C7A C 0.5017(7) 0.5840(4) 0.30296(19) 0.0220(13) Uani 1 1 d . U . . .
H7A H 0.569256 0.577721 0.297289 0.026 Uiso 1 1 calc R . . . .
C7B C -0.3233(6) 0.2766(4) 0.49338(18) 0.0200(13) Uani 1 1 d . U . . .
H7B H -0.286024 0.240920 0.496640 0.024 Uiso 1 1 calc R . . . .
C8A C 0.5006(6) 0.6246(4) 0.32585(19) 0.0219(14) Uani 1 1 d D U . . .
H8A H 0.528426 0.661686 0.319979 0.026 Uiso 1 1 calc R . . . .
C8B C -0.3942(7) 0.2667(4) 0.47143(19) 0.0222(14) Uani 1 1 d . U . . .
H8B H -0.440159 0.236084 0.476606 0.027 Uiso 1 1 calc R . . . .
C9A C 0.3992(7) 0.6351(4) 0.33396(19) 0.0217(15) Uani 1 1 d D U . . .
H9A H 0.372109 0.598388 0.340648 0.026 Uiso 1 1 calc R . . . .
C9B C -0.4482(7) 0.3215(4) 0.46664(19) 0.0218(15) Uani 1 1 d . U . . .
H9B H -0.403625 0.350595 0.459245 0.026 Uiso 1 1 calc R . . . .
C10A C 0.3392(7) 0.6543(4) 0.31100(19) 0.0231(14) Uani 1 1 d . U . . .
H10A H 0.358567 0.693610 0.305550 0.028 Uiso 1 1 calc R . . . .
C10B C -0.4907(7) 0.3440(4) 0.49184(19) 0.0213(14) Uani 1 1 d . U . . .
H10C H -0.546361 0.319900 0.497177 0.026 Uiso 1 1 calc R . . . .
C11A C 0.3490(7) 0.6129(4) 0.28796(19) 0.0246(14) Uani 1 1 d . U . . .
H11A H 0.324791 0.574883 0.293777 0.030 Uiso 1 1 calc R . . . .
C11B C -0.4186(7) 0.3472(4) 0.5139(2) 0.0224(14) Uani 1 1 d . U . . .
H11B H -0.369643 0.376893 0.509677 0.027 Uiso 1 1 calc R . . . .
C12A C 0.2944(8) 0.6295(5) 0.2637(2) 0.0331(19) Uani 1 1 d . U . . .
H12A H 0.313276 0.603791 0.249315 0.040 Uiso 1 1 calc R . . . .
H12B H 0.225258 0.623827 0.266948 0.040 Uiso 1 1 calc R . . . .
C12B C -0.4646(8) 0.3614(5) 0.5401(2) 0.0290(18) Uani 1 1 d . U . . .
H12C H -0.416484 0.357100 0.554068 0.035 Uiso 1 1 calc R . . . .
H12D H -0.485745 0.401753 0.539912 0.035 Uiso 1 1 calc R . . . .
C13A C 0.1878(7) 0.7039(4) 0.31676(19) 0.0230(14) Uani 1 1 d . U . . .
H13A H 0.232110 0.737023 0.314570 0.028 Uiso 1 1 calc R . . . .
C13B C -0.6199(7) 0.4152(4) 0.4890(2) 0.0257(14) Uani 1 1 d . U . . .
H13C H -0.658560 0.379492 0.490300 0.031 Uiso 1 1 calc R . . . .
C14A C 0.1291(7) 0.7126(4) 0.3414(2) 0.0250(15) Uani 1 1 d . U . . .
H14A H 0.094260 0.749710 0.340273 0.030 Uiso 1 1 calc R . . . .
C14B C -0.6494(8) 0.4474(4) 0.4651(2) 0.0287(15) Uani 1 1 d . U . . .
H14C H -0.719065 0.456498 0.466390 0.034 Uiso 1 1 calc R . . . .
C15A C 0.0572(7) 0.6644(5) 0.3448(2) 0.0270(17) Uani 1 1 d . U . . .
H15A H 0.092029 0.628028 0.348377 0.032 Uiso 1 1 calc R . . . .
C15B C -0.5941(7) 0.5021(4) 0.46324(18) 0.0260(15) Uani 1 1 d . U . . .
H15C H -0.525564 0.492716 0.459788 0.031 Uiso 1 1 calc R . . . .
C16A C -0.0002(7) 0.6581(4) 0.31970(19) 0.0219(14) Uani 1 1 d . U . . .
H16A H -0.044079 0.691464 0.317558 0.026 Uiso 1 1 calc R . . . .
C16B C -0.6000(6) 0.5355(4) 0.48859(18) 0.0204(13) Uani 1 1 d . U . . .
H16B H -0.665394 0.552026 0.490668 0.025 Uiso 1 1 calc R . . . .
C17A C 0.0624(7) 0.6520(4) 0.29582(19) 0.0228(14) Uani 1 1 d . U . . .
H17A H 0.100322 0.615953 0.297250 0.027 Uiso 1 1 calc R . . . .
C17B C -0.5753(6) 0.4991(4) 0.51220(17) 0.0233(13) Uani 1 1 d . U . . .
H17B H -0.506037 0.488643 0.511509 0.028 Uiso 1 1 calc R . . . .
C18A C 0.0098(7) 0.6526(4) 0.2698(2) 0.0237(16) Uani 1 1 d D U . . .
H18A H 0.056966 0.652868 0.255379 0.028 Uiso 1 1 calc R . . . .
H18B H -0.029060 0.617487 0.268137 0.028 Uiso 1 1 calc R . . . .
C18B C -0.5963(7) 0.5274(4) 0.5378(2) 0.0271(17) Uani 1 1 d . U . . .
H18D H -0.578809 0.501511 0.552292 0.033 Uiso 1 1 calc R . . . .
H18E H -0.557554 0.562598 0.539466 0.033 Uiso 1 1 calc R . . . .
C19A C -0.1555(7) 0.6083(4) 0.3191(2) 0.0240(13) Uani 1 1 d . U . . .
H19A H -0.176916 0.648945 0.320231 0.029 Uiso 1 1 calc R . . . .
C19B C -0.5573(7) 0.6370(4) 0.4919(2) 0.0254(14) Uani 1 1 d . U . . .
H19C H -0.628172 0.639053 0.494277 0.031 Uiso 1 1 calc R . . . .
C20A C -0.2033(8) 0.5744(5) 0.3406(2) 0.0308(16) Uani 1 1 d . U . . .
H20A H -0.274208 0.577655 0.338526 0.037 Uiso 1 1 calc R . . . .
C20B C -0.5285(7) 0.6738(5) 0.4689(2) 0.0281(16) Uani 1 1 d . U . . .
H20C H -0.547766 0.714258 0.472217 0.034 Uiso 1 1 calc R . . . .
C21A C -0.1750(7) 0.5117(4) 0.33849(18) 0.0252(15) Uani 1 1 d . U . . .
H21A H -0.105715 0.508918 0.343156 0.030 Uiso 1 1 calc R . . . .
C21B C -0.4206(7) 0.6706(5) 0.4651(2) 0.0276(17) Uani 1 1 d . U . . .
H21B H -0.403129 0.630113 0.461191 0.033 Uiso 1 1 calc R . . . .
C22A C -0.1858(6) 0.4893(4) 0.31082(18) 0.0217(13) Uani 1 1 d . U . . .
H22A H -0.255075 0.482551 0.307083 0.026 Uiso 1 1 calc R . . . .
C22B C -0.3719(7) 0.6881(4) 0.49045(19) 0.0236(15) Uani 1 1 d . U . . .
H22B H -0.382407 0.729628 0.493762 0.028 Uiso 1 1 calc R . . . .
C23A C -0.1450(7) 0.5284(4) 0.29037(19) 0.0232(14) Uani 1 1 d . U . . .
H23A H -0.073651 0.528189 0.291590 0.028 Uiso 1 1 calc R . . . .
C23B C -0.4099(7) 0.6530(4) 0.5134(2) 0.0242(15) Uani 1 1 d . U . . .
H23C H -0.391473 0.612150 0.510831 0.029 Uiso 1 1 calc R . . . .
C24A C -0.1750(8) 0.5115(4) 0.26289(19) 0.0316(17) Uani 1 1 d . U . . .
H24A H -0.146871 0.538550 0.250195 0.038 Uiso 1 1 calc R . . . .
H24B H -0.150232 0.472935 0.258901 0.038 Uiso 1 1 calc R . . . .
C24B C -0.3704(7) 0.6732(5) 0.5397(2) 0.0300(18) Uani 1 1 d . U . . .
H24D H -0.403035 0.652501 0.553952 0.036 Uiso 1 1 calc R . . . .
H24E H -0.301324 0.664252 0.540652 0.036 Uiso 1 1 calc R . . . .
C25A C -0.1776(6) 0.3874(4) 0.29948(19) 0.0203(12) Uani 1 1 d . U . . .
H25A H -0.247397 0.394226 0.296589 0.024 Uiso 1 1 calc R . . . .
C25B C -0.2067(7) 0.7213(4) 0.4928(2) 0.0230(13) Uani 1 1 d . U . . .
H25C H -0.242435 0.756654 0.497772 0.028 Uiso 1 1 calc R . . . .
C26A C -0.1637(7) 0.3384(4) 0.31913(19) 0.0229(14) Uani 1 1 d D U . . .
H26A H -0.194416 0.303095 0.312076 0.027 Uiso 1 1 calc R . . . .
C26B C -0.1469(7) 0.7327(4) 0.4686(2) 0.0262(15) Uani 1 1 d . U . . .
H26B H -0.097997 0.762359 0.472849 0.031 Uiso 1 1 calc R . . . .
C27A C -0.0583(7) 0.3275(4) 0.32287(18) 0.0210(15) Uani 1 1 d D U . . .
H27A H -0.028322 0.362385 0.330559 0.025 Uiso 1 1 calc R . . . .
C27B C -0.0955(7) 0.6783(4) 0.4608(2) 0.0262(16) Uani 1 1 d . U . . .
H27B H -0.143204 0.649058 0.455138 0.031 Uiso 1 1 calc R . . . .
C28A C -0.0117(6) 0.3153(4) 0.29665(18) 0.0172(13) Uani 1 1 d . U . . .
H28A H -0.035999 0.278537 0.289334 0.021 Uiso 1 1 calc R . . . .
C28B C -0.0380(8) 0.6554(4) 0.4836(2) 0.0294(16) Uani 1 1 d . U . . .
H28C H 0.019508 0.679857 0.486598 0.035 Uiso 1 1 calc R . . . .
C29A C -0.0308(6) 0.3639(4) 0.27782(18) 0.0183(13) Uani 1 1 d . U . . .
H29A H -0.001543 0.399398 0.285067 0.022 Uiso 1 1 calc R . . . .
C29B C -0.0973(8) 0.6514(4) 0.5088(2) 0.0301(16) Uani 1 1 d . U . . .
H29C H -0.145007 0.619861 0.507100 0.036 Uiso 1 1 calc R . . . .
C30A C 0.0050(7) 0.3559(4) 0.25014(18) 0.0201(15) Uani 1 1 d . U . . .
H30A H -0.009410 0.390782 0.240023 0.024 Uiso 1 1 calc R . . . .
H30B H 0.075276 0.351232 0.250547 0.024 Uiso 1 1 calc R . . . .
C30B C -0.0361(8) 0.6414(5) 0.5329(3) 0.039(2) Uani 1 1 d . U . . .
H30D H -0.077438 0.642999 0.548580 0.046 Uiso 1 1 calc R . . . .
H30E H -0.007974 0.602720 0.532011 0.046 Uiso 1 1 calc R . . . .
C31A C 0.1364(6) 0.2608(4) 0.29499(19) 0.0207(13) Uani 1 1 d . U . . .
H31A H 0.089048 0.230293 0.290610 0.025 Uiso 1 1 calc R . . . .
C31B C 0.0886(8) 0.5842(5) 0.4765(3) 0.0351(16) Uani 1 1 d . U . . .
H31B H 0.128561 0.619506 0.475997 0.042 Uiso 1 1 calc R . . . .
C32A C 0.1968(6) 0.2427(4) 0.31838(19) 0.0230(14) Uani 1 1 d . U . . .
H32A H 0.229592 0.205962 0.314119 0.028 Uiso 1 1 calc R . . . .
C32B C 0.1057(9) 0.5491(5) 0.4522(3) 0.0394(18) Uani 1 1 d . U . . .
H32B H 0.175587 0.540953 0.450310 0.047 Uiso 1 1 calc R . . . .
C33A C 0.2719(7) 0.2873(4) 0.32461(19) 0.0244(15) Uani 1 1 d . U . . .
H33A H 0.238814 0.322751 0.330639 0.029 Uiso 1 1 calc R . . . .
C33B C 0.0510(8) 0.4938(5) 0.4532(2) 0.0381(19) Uani 1 1 d . U . . .
H33B H -0.018536 0.503015 0.451559 0.046 Uiso 1 1 calc R . . . .
C34A C 0.3324(6) 0.3019(4) 0.30077(19) 0.0212(14) Uani 1 1 d . U . . .
H34A H 0.376350 0.269565 0.296536 0.025 Uiso 1 1 calc R . . . .
C34B C 0.0658(7) 0.4638(5) 0.4787(2) 0.0280(16) Uani 1 1 d . U . . .
H34B H 0.131050 0.446435 0.479050 0.034 Uiso 1 1 calc R . . . .
C35A C 0.2670(7) 0.3150(4) 0.27724(18) 0.0209(14) Uani 1 1 d . U . . .
H35A H 0.231630 0.351210 0.280831 0.025 Uiso 1 1 calc R . . . .
C35B C 0.0519(7) 0.5006(4) 0.5026(2) 0.0289(15) Uani 1 1 d . U . . .
H35B H -0.016583 0.512441 0.503904 0.035 Uiso 1 1 calc R . . . .
C36A C 0.3179(7) 0.3209(4) 0.2514(2) 0.0256(16) Uani 1 1 d . U . . .
H36A H 0.270917 0.330628 0.237729 0.031 Uiso 1 1 calc R . . . .
H36B H 0.364747 0.352451 0.252567 0.031 Uiso 1 1 calc R . . . .
C36B C 0.0825(7) 0.4729(5) 0.5273(2) 0.0303(18) Uani 1 1 d . U . . .
H36C H 0.081274 0.501639 0.541470 0.036 Uiso 1 1 calc R . . . .
H36D H 0.035848 0.442709 0.531864 0.036 Uiso 1 1 calc R . . . .
O2W O 0.2341(5) 0.7986(3) 0.26548(15) 0.0296(15) Uani 1 1 d . U . . .
H2WA H 0.220049 0.817673 0.251435 0.044 Uiso 1 1 d G . . . .
H2WB H 0.295383 0.803251 0.267322 0.044 Uiso 1 1 d G . . . .
O3W O -0.3327(5) 0.4009(3) 0.25059(14) 0.0282(15) Uani 1 1 d . U . . .
H3WA H -0.394847 0.399073 0.250287 0.042 Uiso 1 1 d G . . . .
H3WB H -0.315779 0.394802 0.234474 0.042 Uiso 1 1 d G . . . .
O4W O 0.1555(6) 0.8050(3) 0.39258(16) 0.0332(16) Uani 1 1 d . U . . .
H4WA H 0.095102 0.800499 0.396131 0.050 Uiso 1 1 d G . . . .
H4WB H 0.165895 0.840467 0.388340 0.050 Uiso 1 1 d G . . . .
O6W O 0.2420(6) 0.6846(5) 0.4457(3) 0.064(3) Uani 1 1 d . U . . .
H6WA H 0.224128 0.715604 0.437726 0.096 Uiso 1 1 d G . . . .
H6WB H 0.303377 0.688538 0.447753 0.096 Uiso 1 1 d G . . . .
O7W O 0.2145(8) 0.6263(5) 0.3999(2) 0.057(3) Uani 1 1 d . U . . .
H7WA H 0.273214 0.622853 0.394437 0.085 Uiso 1 1 d G . . . .
H7WB H 0.190269 0.653005 0.390158 0.085 Uiso 1 1 d G . . . .
O8W O 0.3397(10) 0.7856(6) 0.4214(3) 0.076(4) Uani 1 1 d . U . . .
H8WA H 0.363799 0.773377 0.436042 0.114 Uiso 1 1 d G . . . .
H8WB H 0.324048 0.756509 0.411739 0.114 Uiso 1 1 d G . . . .
O10W O 0.6225(5) 0.6062(3) 0.24715(15) 0.0313(16) Uani 1 1 d . U . . .
H10F H 0.585326 0.598755 0.260920 0.047 Uiso 1 1 d GR . . . .
H10G H 0.647881 0.572617 0.242990 0.047 Uiso 1 1 d GR . . . .
O11W O 0.5507(10) 0.2644(7) 0.2535(3) 0.079(4) Uani 1 1 d . U . . .
H11C H 0.514494 0.280241 0.265275 0.119 Uiso 1 1 d G . . . .
H11D H 0.601070 0.253292 0.262089 0.119 Uiso 1 1 d G . . . .
O12W O 0.6519(8) 0.3262(6) 0.3870(3) 0.078(4) Uani 1 1 d . U . . .
H12G H 0.694290 0.308020 0.396750 0.117 Uiso 1 1 d . . . . .
H12H H 0.663530 0.362840 0.388390 0.117 Uiso 1 1 d . . . . .
O13W O 0.4845(8) 0.2608(6) 0.4010(2) 0.061(3) Uani 1 1 d . U . . .
H13F H 0.458181 0.274158 0.386869 0.091 Uiso 1 1 d G . . . .
H13G H 0.534248 0.242031 0.395480 0.091 Uiso 1 1 d G . . . .
O14W O 0.1873(5) 0.1673(3) 0.38088(17) 0.0346(18) Uani 1 1 d . U . . .
H14F H 0.161636 0.200245 0.377247 0.052 Uiso 1 1 d G . . . .
H14G H 0.237669 0.175591 0.390034 0.052 Uiso 1 1 d G . . . .
O15W O 0.3008(11) 0.3147(8) 0.3927(2) 0.096(5) Uani 1 1 d . U . . .
H15F H 0.333910 0.320530 0.378590 0.144 Uiso 1 1 d . . . . .
H15G H 0.243930 0.305780 0.387060 0.144 Uiso 1 1 d . . . . .
O16W O 0.2398(10) 0.4274(8) 0.4057(2) 0.086(4) Uani 1 1 d . U . . .
H16C H 0.191798 0.422327 0.395104 0.130 Uiso 1 1 d G . . . .
H16D H 0.289858 0.418722 0.396470 0.130 Uiso 1 1 d G . . . .
O18W O 0.1749(8) 0.2660(5) 0.4292(2) 0.063(3) Uani 1 1 d . U . . .
H18I H 0.216280 0.293300 0.431530 0.094 Uiso 1 1 d . . . . .
H18J H 0.123020 0.283230 0.424420 0.094 Uiso 1 1 d . . . . .
O19W O 0.2553(6) 0.3419(3) 0.53698(19) 0.0382(19) Uani 1 1 d . U . . .
H19F H 0.304657 0.352911 0.545984 0.057 Uiso 1 1 d G . . . .
H19G H 0.219025 0.372053 0.536068 0.057 Uiso 1 1 d G . . . .
O20W O 0.2247(6) 0.6492(4) 0.52847(19) 0.042(2) Uani 1 1 d . U . . .
H20F H 0.185475 0.650796 0.541614 0.062 Uiso 1 1 d G . . . .
H20G H 0.281047 0.646585 0.535568 0.062 Uiso 1 1 d G . . . .
O21W O -0.2957(15) 0.6573(8) 0.3982(4) 0.128(7) Uani 1 1 d D U . . .
H21C H -0.254856 0.650314 0.379971 0.192 Uiso 1 1 d DGR . . . .
H21D H -0.258640 0.624808 0.409252 0.192 Uiso 1 1 d DGR . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Au Au -4.4197 7.2980 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 0 0.0395
0 -1 0 0.0065
1 0 -1 0.0791
-1 0 1 0.0791
0 0 -1 0.0077
0 0 1 0.0077
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
C1 O1 C34 118.2(7) . . ?
C1 O2 C5 114.5(7) . . ?
C2 O3 H3C 109.5 . . ?
C3 O4 H4C 109.5 . . ?
C6 O5 H5C 109.5 . . ?
C7 O6 C4 119.2(7) . . ?
C7 O7 C11 114.7(7) . . ?
C8 O8 H8C 109.5 . . ?
C9 O9 H9C 109.5 . . ?
C12 O10 H10E 109.5 . . ?
C13 O11 C10 118.1(7) . . ?
C13 O12 C17 113.9(7) . . ?
C14 O13 H13E 109.5 . . ?
C15 O14 H14E 109.5 . . ?
C18 O15 H15E 109.5 . . ?
C18 O15 K2 155.1(9) . 3 ?
K2 O15 H15E 92.7 3 . ?
C19 O16 C16 118.8(7) . . ?
C19 O17 C23 113.8(7) . . ?
C20 O18 H18 109.5 . . ?
C21 O19 H19E 109.5 . . ?
C24 O20 H20E 109.5 . . ?
C22 O21 C25 118.9(7) . . ?
C25 O22 C29 114.4(7) . . ?
C26 O23 H23E 109.5 . . ?
C27 O24 H24 109.5 . . ?
C30 O25 H25E 109.5 . . ?
C31 O26 C28 118.8(7) . . ?
C31 O27 C35 113.3(7) . . ?
C32 O28 H28E 109.5 . . ?
C32 O28 K1 133.0(5) . 3_545 ?
K1 O28 H28E 117.5 3_545 . ?
C33 O29 H29E 109.5 . . ?
C36 O30 H30 109.5 . . ?
C36 O30 K3 142.9(7) . 3_645 ?
K3 O30 H30 106.5 3_645 . ?
O1 C1 H1 109.1 . . ?
O1 C1 C2 107.0(7) . . ?
O2 C1 O1 112.8(7) . . ?
O2 C1 H1 109.1 . . ?
O2 C1 C2 109.8(7) . . ?
C2 C1 H1 109.1 . . ?
O3 C2 C1 108.3(7) . . ?
O3 C2 H2 108.7 . . ?
O3 C2 C3 112.6(8) . . ?
C1 C2 H2 108.7 . . ?
C3 C2 C1 109.8(7) . . ?
C3 C2 H2 108.7 . . ?
O4 C3 C2 112.0(8) . . ?
O4 C3 H3 107.9 . . ?
O4 C3 C4 109.6(7) . . ?
C2 C3 H3 107.9 . . ?
C2 C3 C4 111.3(8) . . ?
C4 C3 H3 107.9 . . ?
O6 C4 C3 105.5(7) . . ?
O6 C4 H4 109.5 . . ?
O6 C4 C5 110.0(7) . . ?
C3 C4 H4 109.5 . . ?
C5 C4 C3 112.6(7) . . ?
C5 C4 H4 109.5 . . ?
O2 C5 C4 111.2(7) . . ?
O2 C5 H5 109.0 . . ?
O2 C5 C6 106.8(8) . . ?
C4 C5 H5 109.0 . . ?
C6 C5 C4 111.6(8) . . ?
C6 C5 H5 109.0 . . ?
O5 C6 C5 109.3(8) . . ?
O5 C6 H6A 109.8 . . ?
O5 C6 H6B 109.8 . . ?
C5 C6 H6A 109.8 . . ?
C5 C6 H6B 109.8 . . ?
H6A C6 H6B 108.3 . . ?
O6 C7 H7 109.7 . . ?
O6 C7 C8 105.2(7) . . ?
O7 C7 O6 110.8(7) . . ?
O7 C7 H7 109.7 . . ?
O7 C7 C8 111.5(7) . . ?
C8 C7 H7 109.7 . . ?
O8 C8 C7 110.6(7) . . ?
O8 C8 H8 108.3 . . ?
O8 C8 C9 112.3(8) . . ?
C7 C8 H8 108.3 . . ?
C9 C8 C7 108.9(7) . . ?
C9 C8 H8 108.3 . . ?
O9 C9 C8 111.9(7) . . ?
O9 C9 H9 109.0 . . ?
O9 C9 C10 106.8(7) . . ?
C8 C9 H9 109.0 . . ?
C8 C9 C10 110.9(8) . . ?
C10 C9 H9 109.0 . . ?
O11 C10 C9 106.6(7) . . ?
O11 C10 H10 110.1 . . ?
O11 C10 C11 108.7(7) . . ?
C9 C10 H10 110.1 . . ?
C9 C10 C11 111.2(8) . . ?
C11 C10 H10 110.1 . . ?
O7 C11 C10 111.7(7) . . ?
O7 C11 H11 109.0 . . ?
O7 C11 C12 104.7(8) . . ?
C10 C11 H11 109.1 . . ?
C12 C11 C10 113.2(8) . . ?
C12 C11 H11 109.0 . . ?
O10 C12 C11 111.0(8) . . ?
O10 C12 H12E 109.4 . . ?
O10 C12 H12F 109.4 . . ?
C11 C12 H12E 109.4 . . ?
C11 C12 H12F 109.4 . . ?
H12E C12 H12F 108.0 . . ?
O11 C13 O12 110.5(8) . . ?
O11 C13 H13 109.8 . . ?
O11 C13 C14 107.5(8) . . ?
O12 C13 H13 109.8 . . ?
O12 C13 C14 109.4(8) . . ?
C14 C13 H13 109.8 . . ?
O13 C14 C13 109.8(8) . . ?
O13 C14 H14 108.2 . . ?
O13 C14 C15 112.1(8) . . ?
C13 C14 H14 108.2 . . ?
C15 C14 C13 110.3(8) . . ?
C15 C14 H14 108.2 . . ?
O14 C15 C14 112.4(8) . . ?
O14 C15 H15 108.9 . . ?
O14 C15 C16 106.4(7) . . ?
C14 C15 H15 108.9 . . ?
C14 C15 C16 111.4(8) . . ?
C16 C15 H15 108.9 . . ?
O16 C16 C15 107.8(7) . . ?
O16 C16 H16 109.7 . . ?
O16 C16 C17 108.5(8) . . ?
C15 C16 H16 109.7 . . ?
C15 C16 C17 111.4(7) . . ?
C17 C16 H16 109.7 . . ?
O12 C17 C16 110.2(8) . . ?
O12 C17 H17 109.3 . . ?
O12 C17 C18 104.8(9) . . ?
C16 C17 H17 109.3 . . ?
C18 C17 C16 113.7(8) . . ?
C18 C17 H17 109.3 . . ?
O15 C18 C17 112.0(12) . . ?
O15 C18 H18G 109.2 . . ?
O15 C18 H18H 109.2 . . ?
C17 C18 H18G 109.2 . . ?
C17 C18 H18H 109.2 . . ?
H18G C18 H18H 107.9 . . ?
O16 C19 O17 110.6(7) . . ?
O16 C19 H19 109.7 . . ?
O16 C19 C20 107.3(7) . . ?
O17 C19 H19 109.7 . . ?
O17 C19 C20 109.9(7) . . ?
C20 C19 H19 109.7 . . ?
O18 C20 C19 111.4(8) . . ?
O18 C20 H20 107.4 . . ?
O18 C20 C21 113.7(8) . . ?
C19 C20 H20 107.4 . . ?
C21 C20 C19 109.1(8) . . ?
C21 C20 H20 107.4 . . ?
O19 C21 C20 110.6(8) . . ?
O19 C21 H21 109.8 . . ?
O19 C21 C22 107.4(7) . . ?
C20 C21 H21 109.8 . . ?
C20 C21 C22 109.5(7) . . ?
C22 C21 H21 109.8 . . ?
O21 C22 C21 107.7(7) . . ?
O21 C22 H22 109.3 . . ?
O21 C22 C23 109.5(7) . . ?
C21 C22 H22 109.3 . . ?
C21 C22 C23 111.8(7) . . ?
C23 C22 H22 109.3 . . ?
O17 C23 C22 111.8(7) . . ?
O17 C23 H23 109.4 . . ?
O17 C23 C24 105.5(7) . . ?
C22 C23 H23 109.4 . . ?
C24 C23 C22 111.3(8) . . ?
C24 C23 H23 109.4 . . ?
O20 C24 C23 109.1(8) . . ?
O20 C24 H24G 109.9 . . ?
O20 C24 H24H 109.9 . . ?
C23 C24 H24G 109.9 . . ?
C23 C24 H24H 109.9 . . ?
H24G C24 H24H 108.3 . . ?
O21 C25 H25 109.1 . . ?
O21 C25 C26 109.0(7) . . ?
O22 C25 O21 110.1(7) . . ?
O22 C25 H25 109.1 . . ?
O22 C25 C26 110.4(7) . . ?
C26 C25 H25 109.1 . . ?
O23 C26 C25 111.2(8) . . ?
O23 C26 H26 108.3 . . ?
O23 C26 C27 112.3(8) . . ?
C25 C26 H26 108.3 . . ?
C25 C26 C27 108.2(7) . . ?
C27 C26 H26 108.3 . . ?
O24 C27 C26 113.8(7) . . ?
O24 C27 H27 108.9 . . ?
O24 C27 C28 105.3(7) . . ?
C26 C27 H27 108.9 . . ?
C26 C27 C28 110.9(7) . . ?
C28 C27 H27 108.9 . . ?
O26 C28 C27 104.0(7) . . ?
O26 C28 H28 109.8 . . ?
O26 C28 C29 108.5(7) . . ?
C27 C28 H28 109.8 . . ?
C29 C28 C27 114.7(8) . . ?
C29 C28 H28 109.8 . . ?
O22 C29 C28 111.1(7) . . ?
O22 C29 H29 108.5 . . ?
O22 C29 C30 105.8(8) . . ?
C28 C29 H29 108.5 . . ?
C30 C29 C28 114.2(8) . . ?
C30 C29 H29 108.5 . . ?
O25 C30 C29 109.5(8) . . ?
O25 C30 H30G 109.8 . . ?
O25 C30 H30H 109.8 . . ?
C29 C30 H30G 109.8 . . ?
C29 C30 H30H 109.8 . . ?
H30G C30 H30H 108.2 . . ?
O26 C31 O27 110.9(7) . . ?
O26 C31 H31 109.7 . . ?
O26 C31 C32 106.8(7) . . ?
O27 C31 H31 109.7 . . ?
O27 C31 C32 109.8(7) . . ?
C32 C31 H31 109.7 . . ?
O28 C32 C31 109.9(7) . . ?
O28 C32 H32 107.8 . . ?
O28 C32 C33 112.3(8) . . ?
C31 C32 H32 107.8 . . ?
C33 C32 C31 110.9(7) . . ?
C33 C32 H32 107.8 . . ?
O29 C33 C32 110.0(7) . . ?
O29 C33 H33 109.6 . . ?
O29 C33 C34 108.1(7) . . ?
C32 C33 H33 109.6 . . ?
C32 C33 C34 110.0(7) . . ?
C34 C33 H33 109.6 . . ?
O1 C34 C33 107.2(7) . . ?
O1 C34 H34 109.7 . . ?
O1 C34 C35 110.1(8) . . ?
C33 C34 H34 109.7 . . ?
C35 C34 C33 110.4(7) . . ?
C35 C34 H34 109.7 . . ?
O27 C35 C34 108.4(8) . . ?
O27 C35 H35 108.9 . . ?
O27 C35 C36 107.1(8) . . ?
C34 C35 H35 108.9 . . ?
C36 C35 C34 114.4(8) . . ?
C36 C35 H35 108.9 . . ?
O30 C36 C35 110.1(9) . . ?
O30 C36 H36E 109.6 . . ?
O30 C36 H36F 109.6 . . ?
C35 C36 H36E 109.6 . . ?
C35 C36 H36F 109.6 . . ?
H36E C36 H36F 108.2 . . ?
C37 Au1 C38 179.6(7) . . ?
N1 C37 Au1 174.6(16) . . ?
N2 C38 Au1 177.9(12) . . ?
C37A Au1A C38A 179.6(8) . . ?
N1A C37A Au1A 178.5(13) . . ?
N2A C38A Au1A 176(2) . . ?
C38B Au1B C37B 177.7(9) . . ?
N1B C37B Au1B 175(2) . . ?
N2B C38B Au1B 179.5(14) . . ?
O28 K1 H1WA 133.1 3 . ?
O28 K1 O17A 84.0(2) 3 . ?
O28 K1 H30C 86(3) 3 3 ?
O28 K1 C36A 72.0(2) 3 3 ?
O1W K1 O28 148.7(2) . 3 ?
O1W K1 H1WA 15.7 . . ?
O1W K1 O17A 85.5(2) . . ?
O1W K1 O27A 78.2(2) . 3 ?
O1W K1 O30A 126.5(2) . 3 ?
O1W K1 H30C 115(3) . 3 ?
O1W K1 C36A 117.6(2) . 3 ?
O1W K1 O10W 80.8(2) . 1_455 ?
H1WA K1 H30C 125.4 . 3 ?
O15A K1 O28 77.0(2) . 3 ?
O15A K1 O1W 72.1(2) . . ?
O15A K1 H1WA 56.8 . . ?
O15A K1 O17A 78.2(2) . . ?
O15A K1 O27A 76.1(2) . 3 ?
O15A K1 O30A 121.7(2) . 3 ?
O15A K1 H30C 125.3(5) . 3 ?
O15A K1 C36A 100.3(2) . 3 ?
O15A K1 O10W 147.1(2) . 1_455 ?
O17A K1 H1WA 79.4 . . ?
O17A K1 H30C 152(2) . 3 ?
O17A K1 C36A 155.5(2) . 3 ?
O27A K1 O28 98.7(2) 3 3 ?
O27A K1 H1WA 79.2 3 . ?
O27A K1 O17A 152.76(19) 3 . ?
O27A K1 H30C 55(2) 3 3 ?
O27A K1 C36A 41.5(2) 3 3 ?
O30A K1 O28 74.4(2) 3 3 ?
O30A K1 H1WA 135.3 3 . ?
O30A K1 O17A 144.9(2) 3 . ?
O30A K1 O27A 59.9(2) 3 3 ?
O30A K1 H30C 12(3) 3 3 ?
O30A K1 C36A 22.2(2) 3 3 ?
C36A K1 H1WA 120.6 3 . ?
C36A K1 H30C 25.9(6) 3 3 ?
O10W K1 O28 126.4(2) 1_455 3 ?
O10W K1 H1WA 94.2 1_455 . ?
O10W K1 O17A 81.6(2) 1_455 . ?
O10W K1 O27A 116.6(2) 1_455 3 ?
O10W K1 O30A 89.3(2) 1_455 3 ?
O10W K1 H30C 82.8(7) 1_455 3 ?
O10W K1 C36A 108.7(2) 1_455 3 ?
O15 K2 O3B 120.3(3) 3_545 . ?
O15 K2 O17W 71.4(3) 3_545 . ?
O15 K2 O23A 79.3(3) 3_545 . ?
O3B K2 O23A 152.0(2) . . ?
O4B K2 O15 64.9(2) . 3_545 ?
O4B K2 O3B 59.6(2) . . ?
O4B K2 O5W 78.9(3) . . ?
O4B K2 O17W 76.4(2) . . ?
O4B K2 O23A 123.9(2) . . ?
O4B K2 O24A 148.3(2) . . ?
O5W K2 O15 98.8(5) . 3_545 ?
O5W K2 O3B 90.9(3) . . ?
O5W K2 O17W 155.4(3) . . ?
O5W K2 O23A 65.0(3) . . ?
O5W K2 O24A 118.8(3) . . ?
O17W K2 O3B 76.0(2) . . ?
O17W K2 O23A 131.6(2) . . ?
O24A K2 O15 85.6(2) . 3_545 ?
O24A K2 O3B 138.3(2) . . ?
O24A K2 O17W 83.6(2) . . ?
O24A K2 O23A 55.98(19) . . ?
O30 K3 O8A 120.0(3) 3_655 . ?
O30 K3 O9A 82.5(3) 3_655 . ?
O30 K3 O9W 135.3(3) 3_655 . ?
O30 K3 O18B 82.0(3) 3_655 1_655 ?
O30 K3 O19B 59.4(3) 3_655 1_655 ?
O8A K3 O9A 60.1(2) . . ?
O8A K3 O9W 74.1(3) . . ?
O8A K3 O19B 145.3(3) . 1_655 ?
O9A K3 O9W 68.4(3) . . ?
O9A K3 O19B 141.1(3) . 1_655 ?
O18B K3 O8A 152.3(3) 1_655 . ?
O18B K3 O9A 111.5(2) 1_655 . ?
O18B K3 O9W 78.3(3) 1_655 . ?
O18B K3 O19B 58.7(2) 1_655 1_655 ?
O19B K3 O9W 133.5(3) 1_655 . ?
O21W K3 O30 87.8(5) 1_655 3_655 ?
O21W K3 O8A 82.8(5) 1_655 . ?
O21W K3 O9A 128.5(6) 1_655 . ?
O21W K3 O9W 136.9(5) 1_655 . ?
O21W K3 O18B 116.9(5) 1_655 1_655 ?
O21W K3 O19B 62.7(5) 1_655 1_655 ?
C1A O1A C34A 119.5(7) . . ?
C1B O1B C34B 119.9(8) . . ?
K1 O1W H1WA 109.4 . . ?
K1 O1W H1WB 110.6 . . ?
H1WA O1W H1WB 104.4 . . ?
C1A O2A C5A 112.0(7) . . ?
C1B O2B C5B 112.2(7) . . ?
C2A O3A H3AA 109.5 . . ?
K2 O3B H3BA 136(2) . . ?
C2B O3B K2 113.9(6) . . ?
C2B O3B H3BA 109(2) . . ?
C3A O4A H4AA 109.5 . . ?
K2 O4B H4BA 133(3) . . ?
C3B O4B K2 114.7(6) . . ?
C3B O4B H4BA 108(2) . . ?
C6A O5A H5AA 109.5 . . ?
C6B O5B H5BA 109.5 . . ?
K2 O5W H5WA 116.2 . . ?
K2 O5W H5WB 115.2 . . ?
H5WA O5W H5WB 98.0 . . ?
C7A O6A C4A 121.1(7) . . ?
C4B O6B C7B 118.9(7) . . ?
C7A O7A C11A 112.5(7) . . ?
C7B O7B C11B 112.3(7) . . ?
K3 O8A H8AA 132(3) . . ?
C8A O8A K3 117.3(6) . . ?
C8A O8A H8AA 109(2) . . ?
C8B O8B H8BA 109.5 . . ?
K3 O9A H9AA 135(3) . . ?
C9A O9A K3 113.4(5) . . ?
C9A O9A H9AA 106(2) . . ?
C9B O9B H9BA 109.5 . . ?
K3 O9W H9WA 113.7 . . ?
K3 O9W H9WB 113.6 . . ?
H9WA O9W H9WB 98.8 . . ?
C12A O10A H10B 109.5 . . ?
C12B O10B H10D 109.5 . . ?
C13A O11A C10A 118.6(8) . . ?
C13B O11B C10B 119.4(7) . . ?
C13A O12A C17A 112.5(7) . . ?
C13B O12B C17B 114.1(7) . . ?
C14A O13A H13B 109.5 . . ?
C14B O13B H13D 109.5 . . ?
C15A O14A H14B 109.5 . . ?
C15B O14B H14D 109.5 . . ?
K1 O15A H15B 134(2) . . ?
C18A O15A K1 117.2(5) . . ?
C18A O15A H15B 109(2) . . ?
C18B O15B H15D 109.5 . . ?
C19A O16A C16A 118.3(7) . . ?
C19B O16B C16B 120.0(7) . . ?
C19A O17A K1 107.9(5) . . ?
C19A O17A C23A 112.6(7) . . ?
C23A O17A K1 136.5(5) . . ?
C19B O17B C23B 112.5(8) . . ?
K2 O17W H17C 110.9 . . ?
K2 O17W H17D 109.1 . . ?
H17C O17W H17D 103.9 . . ?
C20A O18A H18C 109.5 . . ?
K3 O18B H18F 85.0 1_455 . ?
C20B O18B K3 122.0(6) . 1_455 ?
C20B O18B H18F 109.5 . . ?
C21A O19A H19B 109.5 . . ?
K3 O19B H19D 76.5 1_455 . ?
C21B O19B K3 103.5(6) . 1_455 ?
C21B O19B H19D 109.5 . . ?
C24A O20A H20B 109.5 . . ?
C24B O20B H20D 109.5 . . ?
C25A O21A C22A 120.9(7) . . ?
C25B O21B C22B 118.2(7) . . ?
C25A O22A C29A 113.3(7) . . ?
C25B O22B C29B 112.9(8) . . ?
K2 O23A H23B 139(3) . . ?
C26A O23A K2 109.9(5) . . ?
C26A O23A H23B 109(2) . . ?
C26B O23B H23D 109.5 . . ?
K2 O24A H24C 136(3) . . ?
C27A O24A K2 111.0(5) . . ?
C27A O24A H24C 109(2) . . ?
C27B O24B H24F 109.5 . . ?
C30A O25A H25B 109.5 . . ?
C30B O25B H25D 109.5 . . ?
C31A O26A C28A 118.3(7) . . ?
C31B O26B C28B 120.4(8) . . ?
C31A O27A K1 119.7(5) . 3_545 ?
C35A O27A K1 120.4(5) . 3_545 ?
C35A O27A C31A 114.5(7) . . ?
C31B O27B C35B 113.9(8) . . ?
C32A O28A H28B 109.5 . . ?
C32B O28B H28D 109.5 . . ?
C33A O29A H29B 109.5 . . ?
C33B O29B H29D 109.5 . . ?
K1 O30A H30C 31.4 3_545 . ?
C36A O30A K1 110.4(5) . 3_545 ?
C36A O30A H30C 109.5 . . ?
C36B O30B H30F 109.5 . . ?
O1A C1A O2A 110.9(7) . . ?
O1A C1A H1A 109.5 . . ?
O1A C1A C2A 107.8(8) . . ?
O2A C1A H1A 109.5 . . ?
O2A C1A C2A 109.5(8) . . ?
C2A C1A H1A 109.5 . . ?
O1B C1B O2B 110.1(8) . . ?
O1B C1B H1B 109.3 . . ?
O1B C1B C2B 108.1(8) . . ?
O2B C1B H1B 109.3 . . ?
O2B C1B C2B 110.9(8) . . ?
C2B C1B H1B 109.3 . . ?
O3A C2A C1A 108.7(8) . . ?
O3A C2A H2A 108.4 . . ?
O3A C2A C3A 111.7(9) . . ?
C1A C2A H2A 108.4 . . ?
C1A C2A C3A 111.2(8) . . ?
C3A C2A H2A 108.4 . . ?
O3B C2B C1B 109.5(8) . . ?
O3B C2B H2B 109.6 . . ?
O3B C2B C3B 110.8(8) . . ?
C1B C2B H2B 109.6 . . ?
C3B C2B C1B 107.6(8) . . ?
C3B C2B H2B 109.6 . . ?
O4A C3A C2A 111.6(8) . . ?
O4A C3A H3A 107.2 . . ?
O4A C3A C4A 111.6(8) . . ?
C2A C3A H3A 107.2 . . ?
C4A C3A C2A 111.6(9) . . ?
C4A C3A H3A 107.2 . . ?
O4B C3B C2B 108.1(8) . . ?
O4B C3B H3B 109.6 . . ?
O4B C3B C4B 110.7(8) . . ?
C2B C3B H3B 109.6 . . ?
C4B C3B C2B 109.2(8) . . ?
C4B C3B H3B 109.6 . . ?
O6A C4A C3A 105.9(8) . . ?
O6A C4A H4A 109.2 . . ?
O6A C4A C5A 112.9(7) . . ?
C3A C4A H4A 109.2 . . ?
C5A C4A C3A 110.3(8) . . ?
C5A C4A H4A 109.2 . . ?
O6B C4B C3B 107.0(7) . . ?
O6B C4B H4B 109.4 . . ?
O6B C4B C5B 110.4(7) . . ?
C3B C4B H4B 109.4 . . ?
C3B C4B C5B 111.1(8) . . ?
C5B C4B H4B 109.4 . . ?
O2A C5A C4A 107.2(7) . . ?
O2A C5A H5A 108.6 . . ?
O2A C5A C6A 107.3(8) . . ?
C4A C5A H5A 108.6 . . ?
C6A C5A C4A 116.4(8) . . ?
C6A C5A H5A 108.6 . . ?
O2B C5B C4B 110.8(8) . . ?
O2B C5B H5B 108.1 . . ?
O2B C5B C6B 108.5(8) . . ?
C4B C5B H5B 108.1 . . ?
C4B C5B C6B 113.0(8) . . ?
C6B C5B H5B 108.1 . . ?
O5A C6A C5A 111.0(8) . . ?
O5A C6A H6AA 109.4 . . ?
O5A C6A H6AB 109.4 . . ?
C5A C6A H6AA 109.4 . . ?
C5A C6A H6AB 109.4 . . ?
H6AA C6A H6AB 108.0 . . ?
O5B C6B C5B 113.1(8) . . ?
O5B C6B H6BA 109.0 . . ?
O5B C6B H6BB 109.0 . . ?
C5B C6B H6BA 109.0 . . ?
C5B C6B H6BB 109.0 . . ?
H6BA C6B H6BB 107.8 . . ?
O6A C7A O7A 113.1(7) . . ?
O6A C7A H7A 109.1 . . ?
O6A C7A C8A 105.8(8) . . ?
O7A C7A H7A 109.1 . . ?
O7A C7A C8A 110.5(8) . . ?
C8A C7A H7A 109.1 . . ?
O6B C7B O7B 110.8(7) . . ?
O6B C7B H7B 109.7 . . ?
O6B C7B C8B 106.6(7) . . ?
O7B C7B H7B 109.7 . . ?
O7B C7B C8B 110.2(7) . . ?
C8B C7B H7B 109.7 . . ?
O8A C8A C7A 111.7(8) . . ?
O8A C8A H8A 108.0 . . ?
O8A C8A C9A 111.7(8) . . ?
C7A C8A H8A 108.0 . . ?
C9A C8A C7A 109.2(8) . . ?
C9A C8A H8A 108.0 . . ?
O8B C8B C7B 110.9(7) . . ?
O8B C8B H8B 109.4 . . ?
O8B C8B C9B 109.1(8) . . ?
C7B C8B H8B 109.4 . . ?
C9B C8B C7B 108.6(8) . . ?
C9B C8B H8B 109.4 . . ?
O9A C9A C8A 110.4(8) . . ?
O9A C9A H9A 108.2 . . ?
O9A C9A C10A 110.7(7) . . ?
C8A C9A H9A 108.2 . . ?
C8A C9A C10A 110.9(8) . . ?
C10A C9A H9A 108.2 . . ?
O9B C9B C8B 109.2(8) . . ?
O9B C9B H9B 109.3 . . ?
O9B C9B C10B 109.2(8) . . ?
C8B C9B H9B 109.3 . . ?
C8B C9B C10B 110.7(8) . . ?
C10B C9B H9B 109.3 . . ?
O11A C10A C9A 106.0(8) . . ?
O11A C10A H10A 110.0 . . ?
O11A C10A C11A 109.5(8) . . ?
C9A C10A H10A 110.0 . . ?
C9A C10A C11A 111.2(8) . . ?
C11A C10A H10A 110.0 . . ?
O11B C10B C9B 104.8(8) . . ?
O11B C10B H10C 110.0 . . ?
O11B C10B C11B 108.8(7) . . ?
C9B C10B H10C 110.0 . . ?
C9B C10B C11B 113.1(8) . . ?
C11B C10B H10C 110.0 . . ?
O7A C11A C10A 108.3(8) . . ?
O7A C11A H11A 107.7 . . ?
O7A C11A C12A 110.0(8) . . ?
C10A C11A H11A 107.7 . . ?
C12A C11A C10A 115.2(8) . . ?
C12A C11A H11A 107.7 . . ?
O7B C11B C10B 109.0(8) . . ?
O7B C11B H11B 109.1 . . ?
O7B C11B C12B 107.7(8) . . ?
C10B C11B H11B 109.1 . . ?
C10B C11B C12B 112.7(8) . . ?
C12B C11B H11B 109.1 . . ?
O10A C12A C11A 113.8(9) . . ?
O10A C12A H12A 108.8 . . ?
O10A C12A H12B 108.8 . . ?
C11A C12A H12A 108.8 . . ?
C11A C12A H12B 108.8 . . ?
H12A C12A H12B 107.7 . . ?
O10B C12B C11B 112.2(8) . . ?
O10B C12B H12C 109.2 . . ?
O10B C12B H12D 109.2 . . ?
C11B C12B H12C 109.2 . . ?
C11B C12B H12D 109.2 . . ?
H12C C12B H12D 107.9 . . ?
O11A C13A O12A 111.6(8) . . ?
O11A C13A H13A 108.9 . . ?
O11A C13A C14A 107.7(8) . . ?
O12A C13A H13A 108.9 . . ?
O12A C13A C14A 110.8(8) . . ?
C14A C13A H13A 108.9 . . ?
O11B C13B H13C 109.3 . . ?
O11B C13B C14B 106.8(9) . . ?
O12B C13B O11B 110.5(8) . . ?
O12B C13B H13C 109.3 . . ?
O12B C13B C14B 111.6(8) . . ?
C14B C13B H13C 109.3 . . ?
O13A C14A C13A 107.6(7) . . ?
O13A C14A H14A 109.2 . . ?
O13A C14A C15A 111.0(8) . . ?
C13A C14A H14A 109.2 . . ?
C15A C14A C13A 110.5(8) . . ?
C15A C14A H14A 109.2 . . ?
O13B C14B C13B 109.2(8) . . ?
O13B C14B H14C 109.0 . . ?
O13B C14B C15B 110.7(9) . . ?
C13B C14B H14C 109.0 . . ?
C13B C14B C15B 110.0(8) . . ?
C15B C14B H14C 109.0 . . ?
O14A C15A C14A 108.4(9) . . ?
O14A C15A H15A 109.3 . . ?
O14A C15A C16A 111.3(8) . . ?
C14A C15A H15A 109.3 . . ?
C14A C15A C16A 109.1(8) . . ?
C16A C15A H15A 109.3 . . ?
O14B C15B C14B 110.9(8) . . ?
O14B C15B H15C 108.5 . . ?
O14B C15B C16B 109.7(8) . . ?
C14B C15B H15C 108.5 . . ?
C14B C15B C16B 110.8(8) . . ?
C16B C15B H15C 108.5 . . ?
O16A C16A C15A 105.0(8) . . ?
O16A C16A H16A 109.9 . . ?
O16A C16A C17A 109.2(8) . . ?
C15A C16A H16A 109.9 . . ?
C17A C16A C15A 112.8(8) . . ?
C17A C16A H16A 109.9 . . ?
O16B C16B C15B 106.2(8) . . ?
O16B C16B H16B 109.9 . . ?
O16B C16B C17B 108.5(7) . . ?
C15B C16B H16B 109.9 . . ?
C15B C16B C17B 112.4(8) . . ?
C17B C16B H16B 109.9 . . ?
O12A C17A C16A 109.0(8) . . ?
O12A C17A H17A 109.1 . . ?
O12A C17A C18A 104.9(8) . . ?
C16A C17A H17A 109.1 . . ?
C16A C17A C18A 115.4(8) . . ?
C18A C17A H17A 109.1 . . ?
O12B C17B C16B 108.7(7) . . ?
O12B C17B H17B 109.2 . . ?
O12B C17B C18B 106.6(7) . . ?
C16B C17B H17B 109.2 . . ?
C18B C17B C16B 113.9(8) . . ?
C18B C17B H17B 109.2 . . ?
O15A C18A C17A 111.6(8) . . ?
O15A C18A H18A 109.3 . . ?
O15A C18A H18B 109.3 . . ?
C17A C18A H18A 109.3 . . ?
C17A C18A H18B 109.3 . . ?
H18A C18A H18B 108.0 . . ?
O15B C18B C17B 109.9(8) . . ?
O15B C18B H18D 109.7 . . ?
O15B C18B H18E 109.7 . . ?
C17B C18B H18D 109.7 . . ?
C17B C18B H18E 109.7 . . ?
H18D C18B H18E 108.2 . . ?
O16A C19A H19A 109.0 . . ?
O16A C19A C20A 107.9(8) . . ?
O17A C19A O16A 111.1(8) . . ?
O17A C19A H19A 109.0 . . ?
O17A C19A C20A 110.8(8) . . ?
C20A C19A H19A 109.0 . . ?
O16B C19B O17B 110.4(8) . . ?
O16B C19B H19C 109.3 . . ?
O16B C19B C20B 108.3(8) . . ?
O17B C19B H19C 109.3 . . ?
O17B C19B C20B 110.2(8) . . ?
C20B C19B H19C 109.3 . . ?
O18A C20A C19A 108.5(9) . . ?
O18A C20A H20A 108.9 . . ?
O18A C20A C21A 111.8(9) . . ?
C19A C20A H20A 108.9 . . ?
C19A C20A C21A 109.9(8) . . ?
C21A C20A H20A 108.9 . . ?
O18B C20B C19B 110.0(8) . . ?
O18B C20B H20C 109.7 . . ?
O18B C20B C21B 108.2(9) . . ?
C19B C20B H20C 109.7 . . ?
C19B C20B C21B 109.7(9) . . ?
C21B C20B H20C 109.7 . . ?
O19A C21A C20A 112.3(8) . . ?
O19A C21A H21A 107.3 . . ?
O19A C21A C22A 110.4(8) . . ?
C20A C21A H21A 107.3 . . ?
C22A C21A C20A 111.8(8) . . ?
C22A C21A H21A 107.3 . . ?
O19B C21B C20B 112.7(9) . . ?
O19B C21B H21B 108.4 . . ?
O19B C21B C22B 110.4(8) . . ?
C20B C21B H21B 108.4 . . ?
C20B C21B C22B 108.5(9) . . ?
C22B C21B H21B 108.4 . . ?
O21A C22A C21A 105.5(7) . . ?
O21A C22A H22A 109.3 . . ?
O21A C22A C23A 109.6(7) . . ?
C21A C22A H22A 109.3 . . ?
C23A C22A C21A 113.7(8) . . ?
C23A C22A H22A 109.3 . . ?
O21B C22B C21B 106.3(8) . . ?
O21B C22B H22B 109.9 . . ?
O21B C22B C23B 109.8(8) . . ?
C21B C22B H22B 109.9 . . ?
C21B C22B C23B 110.9(8) . . ?
C23B C22B H22B 109.9 . . ?
O17A C23A C22A 109.9(8) . . ?
O17A C23A H23A 109.4 . . ?
O17A C23A C24A 106.3(8) . . ?
C22A C23A H23A 109.4 . . ?
C22A C23A C24A 112.4(8) . . ?
C24A C23A H23A 109.4 . . ?
O17B C23B C22B 111.0(8) . . ?
O17B C23B H23C 108.7 . . ?
O17B C23B C24B 107.1(8) . . ?
C22B C23B H23C 108.7 . . ?
C24B C23B C22B 112.6(9) . . ?
C24B C23B H23C 108.7 . . ?
O20A C24A C23A 111.0(9) . . ?
O20A C24A H24A 109.4 . . ?
O20A C24A H24B 109.4 . . ?
C23A C24A H24A 109.4 . . ?
C23A C24A H24B 109.4 . . ?
H24A C24A H24B 108.0 . . ?
O20B C24B C23B 111.2(9) . . ?
O20B C24B H24D 109.4 . . ?
O20B C24B H24E 109.4 . . ?
C23B C24B H24D 109.4 . . ?
C23B C24B H24E 109.4 . . ?
H24D C24B H24E 108.0 . . ?
O21A C25A O22A 111.1(7) . . ?
O21A C25A H25A 109.8 . . ?
O21A C25A C26A 107.1(8) . . ?
O22A C25A H25A 109.8 . . ?
O22A C25A C26A 109.2(7) . . ?
C26A C25A H25A 109.8 . . ?
O21B C25B O22B 109.9(8) . . ?
O21B C25B H25C 109.6 . . ?
O21B C25B C26B 108.0(8) . . ?
O22B C25B H25C 109.6 . . ?
O22B C25B C26B 110.0(8) . . ?
C26B C25B H25C 109.6 . . ?
O23A C26A C25A 108.2(7) . . ?
O23A C26A H26A 109.0 . . ?
O23A C26A C27A 112.1(8) . . ?
C25A C26A H26A 109.0 . . ?
C27A C26A C25A 109.4(8) . . ?
C27A C26A H26A 109.0 . . ?
O23B C26B C25B 111.5(8) . . ?
O23B C26B H26B 108.5 . . ?
O23B C26B C27B 110.6(9) . . ?
C25B C26B H26B 108.5 . . ?
C27B C26B C25B 109.1(8) . . ?
C27B C26B H26B 108.5 . . ?
O24A C27A C26A 108.7(7) . . ?
O24A C27A H27A 108.8 . . ?
O24A C27A C28A 112.0(7) . . ?
C26A C27A H27A 108.8 . . ?
C26A C27A C28A 109.7(8) . . ?
C28A C27A H27A 108.8 . . ?
O24B C27B C26B 108.0(8) . . ?
O24B C27B H27B 109.6 . . ?
O24B C27B C28B 109.6(8) . . ?
C26B C27B H27B 109.6 . . ?
C26B C27B C28B 110.3(9) . . ?
C28B C27B H27B 109.6 . . ?
O26A C28A C27A 105.9(7) . . ?
O26A C28A H28A 110.4 . . ?
O26A C28A C29A 109.4(7) . . ?
C27A C28A H28A 110.4 . . ?
C29A C28A C27A 110.3(7) . . ?
C29A C28A H28A 110.4 . . ?
O26B C28B C27B 106.8(9) . . ?
O26B C28B H28C 109.9 . . ?
O26B C28B C29B 107.7(8) . . ?
C27B C28B H28C 109.9 . . ?
C27B C28B C29B 112.5(8) . . ?
C29B C28B H28C 109.9 . . ?
O22A C29A C28A 109.5(7) . . ?
O22A C29A H29A 108.4 . . ?
O22A C29A C30A 105.3(7) . . ?
C28A C29A H29A 108.4 . . ?
C28A C29A C30A 116.5(8) . . ?
C30A C29A H29A 108.4 . . ?
O22B C29B C28B 110.8(8) . . ?
O22B C29B H29C 109.4 . . ?
O22B C29B C30B 104.9(9) . . ?
C28B C29B H29C 109.4 . . ?
C30B C29B C28B 112.9(9) . . ?
C30B C29B H29C 109.4 . . ?
O25A C30A C29A 114.0(8) . . ?
O25A C30A H30A 108.8 . . ?
O25A C30A H30B 108.8 . . ?
C29A C30A H30A 108.8 . . ?
C29A C30A H30B 108.8 . . ?
H30A C30A H30B 107.7 . . ?
O25B C30B C29B 113.1(10) . . ?
O25B C30B H30D 109.0 . . ?
O25B C30B H30E 109.0 . . ?
C29B C30B H30D 109.0 . . ?
C29B C30B H30E 109.0 . . ?
H30D C30B H30E 107.8 . . ?
O26A C31A O27A 110.1(7) . . ?
O26A C31A H31A 110.1 . . ?
O26A C31A C32A 107.9(8) . . ?
O27A C31A H31A 110.1 . . ?
O27A C31A C32A 108.4(7) . . ?
C32A C31A H31A 110.1 . . ?
O26B C31B O27B 110.8(9) . . ?
O26B C31B H31B 109.8 . . ?
O26B C31B C32B 107.1(10) . . ?
O27B C31B H31B 109.8 . . ?
O27B C31B C32B 109.5(9) . . ?
C32B C31B H31B 109.8 . . ?
O28A C32A C31A 107.2(7) . . ?
O28A C32A H32A 108.7 . . ?
O28A C32A C33A 112.4(9) . . ?
C31A C32A H32A 108.7 . . ?
C33A C32A C31A 110.9(8) . . ?
C33A C32A H32A 108.7 . . ?
O28B C32B C31B 109.2(10) . . ?
O28B C32B H32B 109.6 . . ?
O28B C32B C33B 107.7(11) . . ?
C31B C32B H32B 109.6 . . ?
C33B C32B C31B 111.0(10) . . ?
C33B C32B H32B 109.6 . . ?
O29A C33A C32A 111.0(8) . . ?
O29A C33A H33A 108.5 . . ?
O29A C33A C34A 108.5(8) . . ?
C32A C33A H33A 108.5 . . ?
C32A C33A C34A 111.7(8) . . ?
C34A C33A H33A 108.5 . . ?
O29B C33B C32B 110.5(9) . . ?
O29B C33B H33B 107.9 . . ?
O29B C33B C34B 111.3(10) . . ?
C32B C33B H33B 107.9 . . ?
C34B C33B C32B 111.3(10) . . ?
C34B C33B H33B 107.9 . . ?
O1A C34A C33A 104.5(8) . . ?
O1A C34A H34A 110.2 . . ?
O1A C34A C35A 111.6(7) . . ?
C33A C34A H34A 110.2 . . ?
C33A C34A C35A 110.0(7) . . ?
C35A C34A H34A 110.2 . . ?
O1B C34B C33B 106.2(9) . . ?
O1B C34B H34B 109.5 . . ?
O1B C34B C35B 107.2(8) . . ?
C33B C34B H34B 109.5 . . ?
C33B C34B C35B 114.9(9) . . ?
C35B C34B H34B 109.5 . . ?
O27A C35A C34A 111.1(7) . . ?
O27A C35A H35A 108.5 . . ?
O27A C35A C36A 105.0(7) . . ?
C34A C35A H35A 108.5 . . ?
C36A C35A C34A 115.0(8) . . ?
C36A C35A H35A 108.5 . . ?
O27B C35B C34B 106.4(8) . . ?
O27B C35B H35B 109.7 . . ?
O27B C35B C36B 107.3(8) . . ?
C34B C35B H35B 109.7 . . ?
C36B C35B C34B 113.9(9) . . ?
C36B C35B H35B 109.7 . . ?
K1 C36A H36A 82.3 3_545 . ?
K1 C36A H36B 156.6 3_545 . ?
O30A C36A K1 47.4(4) . 3_545 ?
O30A C36A C35A 111.7(8) . . ?
O30A C36A H36A 109.3 . . ?
O30A C36A H36B 109.3 . . ?
C35A C36A K1 85.9(5) . 3_545 ?
C35A C36A H36A 109.3 . . ?
C35A C36A H36B 109.3 . . ?
H36A C36A H36B 107.9 . . ?
O30B C36B C35B 113.9(9) . . ?
O30B C36B H36C 108.8 . . ?
O30B C36B H36D 108.8 . . ?
C35B C36B H36C 108.8 . . ?
C35B C36B H36D 108.8 . . ?
H36C C36B H36D 107.7 . . ?
H2WA O2W H2WB 104.4 . . ?
H3WA O3W H3WB 104.2 . . ?
H4WA O4W H4WB 109.4 . . ?
H6WA O6W H6WB 104.6 . . ?
H7WA O7W H7WB 104.6 . . ?
H8WA O8W H8WB 109.4 . . ?
K1 O10W H10F 109.3 1_655 . ?
K1 O10W H10G 110.6 1_655 . ?
H10F O10W H10G 104.4 . . ?
H11C O11W H11D 104.5 . . ?
H12G O12W H12H 107.6 . . ?
H13F O13W H13G 104.5 . . ?
H14F O14W H14G 104.6 . . ?
H15F O15W H15G 104.2 . . ?
H16C O16W H16D 104.5 . . ?
H18I O18W H18J 104.8 . . ?
H19F O19W H19G 104.5 . . ?
H20F O20W H20G 104.5 . . ?
K3 O21W H21C 119.0 1_455 . ?
K3 O21W H21D 116.6 1_455 . ?
H21C O21W H21D 95.2 . . ?
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
O1 C1 1.409(11) . ?
O1 C34 1.425(11) . ?
O2 C1 1.386(11) . ?
O2 C5 1.426(11) . ?
O3 H3C 0.8400 . ?
O3 C2 1.425(11) . ?
O4 H4C 0.8400 . ?
O4 C3 1.435(11) . ?
O5 H5C 0.8400 . ?
O5 C6 1.432(12) . ?
O6 C4 1.425(11) . ?
O6 C7 1.417(11) . ?
O7 C7 1.406(11) . ?
O7 C11 1.417(12) . ?
O8 H8C 0.8400 . ?
O8 C8 1.413(12) . ?
O9 H9C 0.8400 . ?
O9 C9 1.433(11) . ?
O10 H10E 0.8400 . ?
O10 C12 1.416(13) . ?
O11 C10 1.430(11) . ?
O11 C13 1.401(11) . ?
O12 C13 1.414(12) . ?
O12 C17 1.441(13) . ?
O13 H13E 0.8400 . ?
O13 C14 1.415(12) . ?
O14 H14E 0.8400 . ?
O14 C15 1.448(12) . ?
O15 H15E 0.8400 . ?
O15 C18 1.388(19) . ?
O15 K2 2.806(10) 3 ?
O16 C16 1.440(11) . ?
O16 C19 1.411(11) . ?
O17 C19 1.425(11) . ?
O17 C23 1.442(11) . ?
O18 H18 0.8400 . ?
O18 C20 1.407(11) . ?
O19 H19E 0.8400 . ?
O19 C21 1.431(11) . ?
O20 H20E 0.8400 . ?
O20 C24 1.411(12) . ?
O21 C22 1.409(11) . ?
O21 C25 1.419(11) . ?
O22 C25 1.412(11) . ?
O22 C29 1.448(11) . ?
O23 H23E 0.8400 . ?
O23 C26 1.419(12) . ?
O24 H24 0.8400 . ?
O24 C27 1.420(11) . ?
O25 H25E 0.8400 . ?
O25 C30 1.439(14) . ?
O26 C28 1.448(10) . ?
O26 C31 1.407(11) . ?
O27 C31 1.426(11) . ?
O27 C35 1.461(11) . ?
O28 H28E 0.8400 . ?
O28 C32 1.419(11) . ?
O28 K1 2.872(7) 3_545 ?
O29 H29E 0.8400 . ?
O29 C33 1.422(11) . ?
O30 H30 0.8400 . ?
O30 C36 1.451(14) . ?
O30 K3 2.728(11) 3_645 ?
C1 H1 1.0000 . ?
C1 C2 1.537(12) . ?
C2 H2 1.0000 . ?
C2 C3 1.496(12) . ?
C3 H3 1.0000 . ?
C3 C4 1.543(13) . ?
C4 H4 1.0000 . ?
C4 C5 1.533(13) . ?
C5 H5 1.0000 . ?
C5 C6 1.508(13) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7 1.0000 . ?
C7 C8 1.537(13) . ?
C8 H8 1.0000 . ?
C8 C9 1.511(13) . ?
C9 H9 1.0000 . ?
C9 C10 1.518(13) . ?
C10 H10 1.0000 . ?
C10 C11 1.530(13) . ?
C11 H11 1.0000 . ?
C11 C12 1.513(14) . ?
C12 H12E 0.9900 . ?
C12 H12F 0.9900 . ?
C13 H13 1.0000 . ?
C13 C14 1.523(14) . ?
C14 H14 1.0000 . ?
C14 C15 1.499(13) . ?
C15 H15 1.0000 . ?
C15 C16 1.516(12) . ?
C16 H16 1.0000 . ?
C16 C17 1.532(13) . ?
C17 H17 1.0000 . ?
C17 C18 1.504(15) . ?
C18 H18G 0.9900 . ?
C18 H18H 0.9900 . ?
C19 H19 1.0000 . ?
C19 C20 1.525(13) . ?
C20 H20 1.0000 . ?
C20 C21 1.519(13) . ?
C21 H21 1.0000 . ?
C21 C22 1.528(12) . ?
C22 H22 1.0000 . ?
C22 C23 1.529(13) . ?
C23 H23 1.0000 . ?
C23 C24 1.527(13) . ?
C24 H24G 0.9900 . ?
C24 H24H 0.9900 . ?
C25 H25 1.0000 . ?
C25 C26 1.528(13) . ?
C26 H26 1.0000 . ?
C26 C27 1.528(12) . ?
C27 H27 1.0000 . ?
C27 C28 1.528(13) . ?
C28 H28 1.0000 . ?
C28 C29 1.520(13) . ?
C29 H29 1.0000 . ?
C29 C30 1.495(14) . ?
C30 H30G 0.9900 . ?
C30 H30H 0.9900 . ?
C31 H31 1.0000 . ?
C31 C32 1.531(13) . ?
C32 H32 1.0000 . ?
C32 C33 1.513(12) . ?
C33 H33 1.0000 . ?
C33 C34 1.519(12) . ?
C34 H34 1.0000 . ?
C34 C35 1.519(13) . ?
C35 H35 1.0000 . ?
C35 C36 1.515(13) . ?
C36 H36E 0.9900 . ?
C36 H36F 0.9900 . ?
Au1 C37 1.985(11) . ?
Au1 C38 1.990(11) . ?
N1 C37 1.115(16) . ?
N2 C38 1.094(16) . ?
Au1A C37A 1.960(10) . ?
Au1A C38A 2.005(13) . ?
N1A C37A 1.153(14) . ?
N2A C38A 1.104(18) . ?
Au1B C37B 2.035(15) . ?
Au1B C38B 2.026(11) . ?
N1B C37B 1.10(2) . ?
N2B C38B 1.071(14) . ?
K1 O1W 2.674(7) . ?
K1 H1WA 3.0825 . ?
K1 O15A 2.660(7) . ?
K1 O17A 2.919(7) . ?
K1 O27A 2.786(7) 3 ?
K1 O30A 2.755(7) 3 ?
K1 H30C 2.08(8) 3 ?
K1 C36A 3.506(11) 3 ?
K1 O10W 2.750(8) 1_455 ?
K2 O3B 2.944(8) . ?
K2 O4B 2.755(8) . ?
K2 O5W 2.793(12) . ?
K2 O17W 2.810(9) . ?
K2 O23A 3.225(8) . ?
K2 O24A 2.805(7) . ?
K3 O8A 2.834(9) . ?
K3 O9A 2.867(8) . ?
K3 O9W 3.073(15) . ?
K3 O18B 2.831(9) 1_655 ?
K3 O19B 3.010(10) 1_655 ?
K3 O21W 2.55(2) 1_655 ?
O1A C1A 1.397(11) . ?
O1A C34A 1.416(11) . ?
O1B C1B 1.412(12) . ?
O1B C34B 1.448(12) . ?
O1W H1WA 0.8833 . ?
O1W H1WB 0.9068 . ?
O2A C1A 1.428(13) . ?
O2A C5A 1.453(12) . ?
O2B C1B 1.424(12) . ?
O2B C5B 1.435(11) . ?
O3A H3AA 0.8400 . ?
O3A C2A 1.427(14) . ?
O3B H3BA 0.874(13) . ?
O3B C2B 1.426(12) . ?
O4A H4AA 0.8400 . ?
O4A C3A 1.416(12) . ?
O4B H4BA 0.876(13) . ?
O4B C3B 1.428(11) . ?
O5A H5AA 0.8400 . ?
O5A C6A 1.403(12) . ?
O5B H5BA 0.8400 . ?
O5B C6B 1.422(13) . ?
O5W H5WA 1.0342 . ?
O5W H5WB 1.0349 . ?
O6A C4A 1.421(11) . ?
O6A C7A 1.405(11) . ?
O6B C4B 1.408(11) . ?
O6B C7B 1.415(11) . ?
O7A C7A 1.409(12) . ?
O7A C11A 1.439(12) . ?
O7B C7B 1.422(11) . ?
O7B C11B 1.432(11) . ?
O8A H8AA 0.873(13) . ?
O8A C8A 1.426(12) . ?
O8B H8BA 0.8400 . ?
O8B C8B 1.436(11) . ?
O9A H9AA 0.877(13) . ?
O9A C9A 1.437(12) . ?
O9B H9BA 0.8400 . ?
O9B C9B 1.439(11) . ?
O9W H9WA 0.9945 . ?
O9W H9WB 0.9960 . ?
O10A H10B 0.8400 . ?
O10A C12A 1.449(14) . ?
O10B H10D 0.8400 . ?
O10B C12B 1.411(13) . ?
O11A C10A 1.440(12) . ?
O11A C13A 1.391(12) . ?
O11B C10B 1.441(11) . ?
O11B C13B 1.415(12) . ?
O12A C13A 1.418(11) . ?
O12A C17A 1.455(12) . ?
O12B C13B 1.389(12) . ?
O12B C17B 1.450(11) . ?
O13A H13B 0.8400 . ?
O13A C14A 1.443(12) . ?
O13B H13D 0.8400 . ?
O13B C14B 1.434(13) . ?
O14A H14B 0.8400 . ?
O14A C15A 1.416(13) . ?
O14B H14D 0.8400 . ?
O14B C15B 1.423(12) . ?
O15A H15B 0.875(13) . ?
O15A C18A 1.432(11) . ?
O15B H15D 0.8400 . ?
O15B C18B 1.446(12) . ?
O16A C16A 1.462(12) . ?
O16A C19A 1.411(11) . ?
O16B C16B 1.436(11) . ?
O16B C19B 1.405(12) . ?
O17A C19A 1.409(12) . ?
O17A C23A 1.461(11) . ?
O17B C19B 1.419(12) . ?
O17B C23B 1.428(12) . ?
O17W H17C 0.8535 . ?
O17W H17D 0.8738 . ?
O18A H18C 0.8400 . ?
O18A C20A 1.425(14) . ?
O18B H18F 0.8400 . ?
O18B C20B 1.444(12) . ?
O19A H19B 0.8400 . ?
O19A C21A 1.422(12) . ?
O19B H19D 0.8400 . ?
O19B C21B 1.418(13) . ?
O20A H20B 0.8400 . ?
O20A C24A 1.426(13) . ?
O20B H20D 0.8400 . ?
O20B C24B 1.432(14) . ?
O21A C22A 1.434(11) . ?
O21A C25A 1.394(11) . ?
O21B C22B 1.427(12) . ?
O21B C25B 1.419(11) . ?
O22A C25A 1.425(11) . ?
O22A C29A 1.448(10) . ?
O22B C25B 1.420(12) . ?
O22B C29B 1.445(13) . ?
O23A H23B 0.875(13) . ?
O23A C26A 1.442(12) . ?
O23B H23D 0.8400 . ?
O23B C26B 1.431(12) . ?
O24A H24C 0.872(13) . ?
O24A C27A 1.421(11) . ?
O24B H24F 0.8400 . ?
O24B C27B 1.442(13) . ?
O25A H25B 0.8400 . ?
O25A C30A 1.440(12) . ?
O25B H25D 0.8400 . ?
O25B C30B 1.431(15) . ?
O26A C28A 1.429(10) . ?
O26A C31A 1.409(11) . ?
O26B C28B 1.428(13) . ?
O26B C31B 1.408(13) . ?
O27A C31A 1.433(11) . ?
O27A C35A 1.425(11) . ?
O27B C31B 1.417(15) . ?
O27B C35B 1.475(12) . ?
O28A H28B 0.8400 . ?
O28A C32A 1.414(11) . ?
O28B H28D 0.8400 . ?
O28B C32B 1.495(16) . ?
O29A H29B 0.8400 . ?
O29A C33A 1.420(12) . ?
O29B H29D 0.8400 . ?
O29B C33B 1.417(15) . ?
O30A H30C 0.8400 . ?
O30A C36A 1.412(13) . ?
O30B H30F 0.8400 . ?
O30B C36B 1.396(13) . ?
C1A H1A 1.0000 . ?
C1A C2A 1.521(14) . ?
C1B H1B 1.0000 . ?
C1B C2B 1.532(14) . ?
C2A H2A 1.0000 . ?
C2A C3A 1.544(14) . ?
C2B H2B 1.0000 . ?
C2B C3B 1.517(13) . ?
C3A H3A 1.0000 . ?
C3A C4A 1.525(14) . ?
C3B H3B 1.0000 . ?
C3B C4B 1.510(13) . ?
C4A H4A 1.0000 . ?
C4A C5A 1.511(13) . ?
C4B H4B 1.0000 . ?
C4B C5B 1.515(13) . ?
C5A H5A 1.0000 . ?
C5A C6A 1.501(14) . ?
C5B H5B 1.0000 . ?
C5B C6B 1.537(13) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7A H7A 1.0000 . ?
C7A C8A 1.511(14) . ?
C7B H7B 1.0000 . ?
C7B C8B 1.518(13) . ?
C8A H8A 1.0000 . ?
C8A C9A 1.498(13) . ?
C8B H8B 1.0000 . ?
C8B C9B 1.508(13) . ?
C9A H9A 1.0000 . ?
C9A C10A 1.515(13) . ?
C9B H9B 1.0000 . ?
C9B C10B 1.517(13) . ?
C10A H10A 1.0000 . ?
C10A C11A 1.535(13) . ?
C10B H10C 1.0000 . ?
C10B C11B 1.518(14) . ?
C11A H11A 1.0000 . ?
C11A C12A 1.511(14) . ?
C11B H11B 1.0000 . ?
C11B C12B 1.525(14) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C13A H13A 1.0000 . ?
C13A C14A 1.523(14) . ?
C13B H13C 1.0000 . ?
C13B C14B 1.493(15) . ?
C14A H14A 1.0000 . ?
C14A C15A 1.522(14) . ?
C14B H14C 1.0000 . ?
C14B C15B 1.501(14) . ?
C15A H15A 1.0000 . ?
C15A C16A 1.522(13) . ?
C15B H15C 1.0000 . ?
C15B C16B 1.519(13) . ?
C16A H16A 1.0000 . ?
C16A C17A 1.513(14) . ?
C16B H16B 1.0000 . ?
C16B C17B 1.521(13) . ?
C17A H17A 1.0000 . ?
C17A C18A 1.527(13) . ?
C17B H17B 1.0000 . ?
C17B C18B 1.501(13) . ?
C18A H18A 0.9900 . ?
C18A H18B 0.9900 . ?
C18B H18D 0.9900 . ?
C18B H18E 0.9900 . ?
C19A H19A 1.0000 . ?
C19A C20A 1.513(15) . ?
C19B H19C 1.0000 . ?
C19B C20B 1.516(15) . ?
C20A H20A 1.0000 . ?
C20A C21A 1.527(14) . ?
C20B H20C 1.0000 . ?
C20B C21B 1.524(15) . ?
C21A H21A 1.0000 . ?
C21A C22A 1.521(13) . ?
C21B H21B 1.0000 . ?
C21B C22B 1.525(13) . ?
C22A H22A 1.0000 . ?
C22A C23A 1.506(13) . ?
C22B H22B 1.0000 . ?
C22B C23B 1.533(14) . ?
C23A H23A 1.0000 . ?
C23A C24A 1.523(13) . ?
C23B H23C 1.0000 . ?
C23B C24B 1.530(14) . ?
C24A H24A 0.9900 . ?
C24A H24B 0.9900 . ?
C24B H24D 0.9900 . ?
C24B H24E 0.9900 . ?
C25A H25A 1.0000 . ?
C25A C26A 1.541(13) . ?
C25B H25C 1.0000 . ?
C25B C26B 1.524(14) . ?
C26A H26A 1.0000 . ?
C26A C27A 1.509(13) . ?
C26B H26B 1.0000 . ?
C26B C27B 1.517(14) . ?
C27A H27A 1.0000 . ?
C27A C28A 1.522(12) . ?
C27B H27B 1.0000 . ?
C27B C28B 1.518(15) . ?
C28A H28A 1.0000 . ?
C28A C29A 1.516(12) . ?
C28B H28C 1.0000 . ?
C28B C29B 1.537(16) . ?
C29A H29A 1.0000 . ?
C29A C30A 1.517(13) . ?
C29B H29C 1.0000 . ?
C29B C30B 1.524(16) . ?
C30A H30A 0.9900 . ?
C30A H30B 0.9900 . ?
C30B H30D 0.9900 . ?
C30B H30E 0.9900 . ?
C31A H31A 1.0000 . ?
C31A C32A 1.527(13) . ?
C31B H31B 1.0000 . ?
C31B C32B 1.515(19) . ?
C32A H32A 1.0000 . ?
C32A C33A 1.516(14) . ?
C32B H32B 1.0000 . ?
C32B C33B 1.506(17) . ?
C33A H33A 1.0000 . ?
C33A C34A 1.527(13) . ?
C33B H33B 1.0000 . ?
C33B C34B 1.500(16) . ?
C34A H34A 1.0000 . ?
C34A C35A 1.545(13) . ?
C34B H34B 1.0000 . ?
C34B C35B 1.512(15) . ?
C35A H35A 1.0000 . ?
C35A C36A 1.509(13) . ?
C35B H35B 1.0000 . ?
C35B C36B 1.491(14) . ?
C36A H36A 0.9900 . ?
C36A H36B 0.9900 . ?
C36B H36C 0.9900 . ?
C36B H36D 0.9900 . ?
O2W H2WA 0.8701 . ?
O2W H2WB 0.8695 . ?
O3W H3WA 0.8706 . ?
O3W H3WB 0.8718 . ?
O4W H4WA 0.8706 . ?
O4W H4WB 0.8706 . ?
O6W H6WA 0.8711 . ?
O6W H6WB 0.8695 . ?
O7W H7WA 0.8703 . ?
O7W H7WB 0.8691 . ?
O8W H8WA 0.8712 . ?
O8W H8WB 0.8701 . ?
O10W H10F 0.8939 . ?
O10W H10G 0.8897 . ?
O11W H11C 0.8707 . ?
O11W H11D 0.8697 . ?
O12W H12G 0.8842 . ?
O12W H12H 0.8771 . ?
O13W H13F 0.8707 . ?
O13W H13G 0.8702 . ?
O14W H14F 0.8717 . ?
O14W H14G 0.8685 . ?
O15W H15F 0.8709 . ?
O15W H15G 0.8725 . ?
O16W H16C 0.8717 . ?
O16W H16D 0.8689 . ?
O18W H18I 0.8706 . ?
O18W H18J 0.8655 . ?
O19W H19F 0.8700 . ?
O19W H19G 0.8709 . ?
O20W H20F 0.8703 . ?
O20W H20G 0.8703 . ?
O21W H21C 1.1068 . ?
O21W H21D 1.0828 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O3 H3C O2W 0.84 1.97 2.804(10) 176.8 3_645 yes
O4 H4C O3W 0.84 2.13 2.813(10) 137.8 1_655 yes
O5 H5C O4W 0.84 2.05 2.852(11) 160.0 3_645 yes
O8 H8C O1W 0.84 1.98 2.757(9) 154.1 1_655 yes
O9 H9C O10W 0.84 1.87 2.705(10) 170.0 . yes
O10 H10E O13W 0.84 1.92 2.714(14) 157.3 3_655 yes
O13 H13E O9 0.84 2.10 2.808(10) 142.0 . yes
O14 H14E O10A 0.84 2.06 2.877(11) 163.2 . yes
O23 H23E O19 0.84 1.97 2.795(10) 167.1 . yes
O24 H24 O25A 0.84 2.09 2.859(10) 151.3 . yes
O29 H29E O30A 0.84 2.07 2.740(10) 135.8 . yes
O30 H30 O8W 0.84 1.87 2.693(17) 166.6 3_645 yes
O1W H1WA O18 0.88 2.21 2.897(10) 134.6 . yes
O3A H3AA O12W 0.84 2.17 2.834(15) 136.0 . yes
O5B H5BA O9B 0.84 2.05 2.822(11) 151.6 4_556 yes
O8B H8BA O19W 0.84 1.87 2.697(11) 169.3 4_456 yes
O9B H9BA O13B 0.84 2.09 2.848(11) 149.2 . yes
O9W H9WA O14B 0.99 2.07 2.752(13) 124.2 1_655 yes
O10A H10B O11W 0.84 2.05 2.688(18) 131.8 3_655 yes
O10B H10D O17W 0.84 2.03 2.806(11) 153.8 4_456 yes
O13A H13B O4W 0.84 1.99 2.663(11) 136.1 . yes
O13B H13D O16W 0.84 1.83 2.618(16) 156.3 1_455 yes
O14B H14D O18B 0.84 2.08 2.851(11) 152.2 . yes
O15A H15B O25A 0.875(13) 1.93(3) 2.782(10) 165(8) 3 yes
O15B H15D O20W 0.84 2.07 2.811(11) 147.0 1_455 yes
O17W H17D O10B 0.87 2.20 2.806(11) 126.1 4_556 yes
O18B H18F O14B 0.84 2.08 2.851(11) 152.7 . yes
O19A H19B O5W 0.84 2.23 2.786(14) 123.9 . yes
O19B H19D O30 0.84 2.19 2.855(13) 135.6 3 yes
O20A H20B O10W 0.84 1.99 2.713(11) 143.2 1_455 yes
O20B H20D O6W 0.84 1.92 2.673(13) 149.2 4_466 yes
O23B H23D O19B 0.84 2.00 2.812(11) 163.5 . yes
O25A H25B O15A 0.84 2.00 2.782(10) 155.2 3_545 yes
O28A H28B O14W 0.84 1.92 2.737(11) 163.8 . yes
O28B H28D O7W 0.84 1.88 2.707(15) 169.3 . yes
O29A H29B O15W 0.84 1.90 2.729(15) 171.5 . yes
O29B H29D O3B 0.84 2.09 2.798(12) 141.5 . yes
O2W H2WB O3 0.87 2.20 2.804(10) 126.2 3_655 yes
O3W H3WB O4 0.87 2.01 2.813(10) 152.0 1_455 yes
O4W H4WA O25 0.87 2.03 2.885(11) 169.0 3 yes
O4W H4WB O5 0.87 2.07 2.852(11) 149.0 3_655 yes
O6W H6WB O18B 0.87 1.91 2.677(12) 146.7 1_655 yes
O7W H7WA O9W 0.87 2.09 2.789(17) 136.8 . yes
O7W H7WB O13A 0.87 2.00 2.811(13) 154.7 . yes
O10W H10G O20A 0.89 1.99 2.713(11) 137.8 1_655 yes
O12W H12G O15 0.88 2.18 2.88(2) 136.3 3_645 yes
O14W H14F O28A 0.87 2.13 2.737(11) 126.5 . yes
O14W H14G O10 0.87 2.06 2.858(11) 152.2 3_645 yes
O15W H15F O29A 0.87 2.12 2.729(15) 126.1 . yes
O18W H18J O3B 0.87 2.03 2.733(14) 137.6 . yes
O19W H19G O30B 0.87 1.97 2.806(11) 160.2 . yes
O20W H20F O25B 0.87 2.20 2.733(12) 119.7 . yes
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
O1 C1 C2 O3 60.5(9) . . . . ?
O1 C1 C2 C3 -62.8(9) . . . . ?
O1 C34 C35 O27 -176.1(7) . . . . ?
O1 C34 C35 C36 64.5(11) . . . . ?
O2 C1 C2 O3 -176.8(7) . . . . ?
O2 C1 C2 C3 59.9(10) . . . . ?
O2 C5 C6 O5 -63.6(9) . . . . ?
O3 C2 C3 O4 64.8(10) . . . . ?
O3 C2 C3 C4 -172.1(7) . . . . ?
O4 C3 C4 O6 -69.6(9) . . . . ?
O4 C3 C4 C5 170.4(7) . . . . ?
O6 C4 C5 O2 -163.9(7) . . . . ?
O6 C4 C5 C6 77.0(9) . . . . ?
O6 C7 C8 O8 60.4(9) . . . . ?
O6 C7 C8 C9 -63.5(9) . . . . ?
O7 C7 C8 O8 -179.4(7) . . . . ?
O7 C7 C8 C9 56.7(10) . . . . ?
O7 C11 C12 O10 -63.8(10) . . . . ?
O8 C8 C9 O9 64.2(10) . . . . ?
O8 C8 C9 C10 -176.7(8) . . . . ?
O9 C9 C10 O11 -67.6(9) . . . . ?
O9 C9 C10 C11 174.0(7) . . . . ?
O11 C10 C11 O7 -168.1(7) . . . . ?
O11 C10 C11 C12 74.0(10) . . . . ?
O11 C13 C14 O13 62.1(10) . . . . ?
O11 C13 C14 C15 -62.0(10) . . . . ?
O12 C13 C14 O13 -177.9(8) . . . . ?
O12 C13 C14 C15 58.1(10) . . . . ?
O12 C17 C18 O15 -61.9(12) . . . . ?
O13 C14 C15 O14 64.9(10) . . . . ?
O13 C14 C15 C16 -175.8(8) . . . . ?
O14 C15 C16 O16 -68.2(9) . . . . ?
O14 C15 C16 C17 172.9(8) . . . . ?
O16 C16 C17 O12 -169.5(7) . . . . ?
O16 C16 C17 C18 73.2(12) . . . . ?
O16 C19 C20 O18 67.2(10) . . . . ?
O16 C19 C20 C21 -59.3(9) . . . . ?
O17 C19 C20 O18 -172.5(7) . . . . ?
O17 C19 C20 C21 61.0(9) . . . . ?
O17 C23 C24 O20 -62.5(10) . . . . ?
O18 C20 C21 O19 60.1(10) . . . . ?
O18 C20 C21 C22 178.2(7) . . . . ?
O19 C21 C22 O21 -67.8(9) . . . . ?
O19 C21 C22 C23 171.9(7) . . . . ?
O21 C22 C23 O17 -169.1(7) . . . . ?
O21 C22 C23 C24 73.1(9) . . . . ?
O21 C25 C26 O23 64.3(9) . . . . ?
O21 C25 C26 C27 -59.6(9) . . . . ?
O22 C25 C26 O23 -174.6(7) . . . . ?
O22 C25 C26 C27 61.5(9) . . . . ?
O22 C29 C30 O25 -62.6(10) . . . . ?
O23 C26 C27 O24 65.8(10) . . . . ?
O23 C26 C27 C28 -175.8(7) . . . . ?
O24 C27 C28 O26 -71.9(8) . . . . ?
O24 C27 C28 C29 169.7(7) . . . . ?
O26 C28 C29 O22 -160.3(7) . . . . ?
O26 C28 C29 C30 80.1(10) . . . . ?
O26 C31 C32 O28 59.7(9) . . . . ?
O26 C31 C32 C33 -65.1(9) . . . . ?
O27 C31 C32 O28 180.0(7) . . . . ?
O27 C31 C32 C33 55.2(10) . . . . ?
O27 C35 C36 O30 -70.9(10) . . . . ?
O28 C32 C33 O29 64.3(9) . . . . ?
O28 C32 C33 C34 -176.8(7) . . . . ?
O29 C33 C34 O1 -64.6(9) . . . . ?
O29 C33 C34 C35 175.5(7) . . . . ?
C1 O1 C34 C33 129.3(8) . . . . ?
C1 O1 C34 C35 -110.7(9) . . . . ?
C1 O2 C5 C4 57.1(9) . . . . ?
C1 O2 C5 C6 179.1(7) . . . . ?
C1 C2 C3 O4 -174.4(7) . . . . ?
C1 C2 C3 C4 -51.4(10) . . . . ?
C2 C3 C4 O6 166.0(7) . . . . ?
C2 C3 C4 C5 46.0(10) . . . . ?
C3 C4 C5 O2 -46.5(10) . . . . ?
C3 C4 C5 C6 -165.7(8) . . . . ?
C4 O6 C7 O7 107.8(8) . . . . ?
C4 O6 C7 C8 -131.5(8) . . . . ?
C4 C5 C6 O5 58.1(10) . . . . ?
C5 O2 C1 O1 55.5(10) . . . . ?
C5 O2 C1 C2 -63.7(9) . . . . ?
C7 O6 C4 C3 136.2(8) . . . . ?
C7 O6 C4 C5 -102.1(9) . . . . ?
C7 O7 C11 C10 55.6(10) . . . . ?
C7 O7 C11 C12 178.4(8) . . . . ?
C7 C8 C9 O9 -173.0(7) . . . . ?
C7 C8 C9 C10 -53.8(10) . . . . ?
C8 C9 C10 O11 170.2(7) . . . . ?
C8 C9 C10 C11 51.8(10) . . . . ?
C9 C10 C11 O7 -51.0(10) . . . . ?
C9 C10 C11 C12 -168.9(8) . . . . ?
C10 O11 C13 O12 108.6(9) . . . . ?
C10 O11 C13 C14 -132.0(8) . . . . ?
C10 C11 C12 O10 58.0(11) . . . . ?
C11 O7 C7 O6 57.9(10) . . . . ?
C11 O7 C7 C8 -58.9(10) . . . . ?
C13 O11 C10 C9 123.3(9) . . . . ?
C13 O11 C10 C11 -116.7(9) . . . . ?
C13 O12 C17 C16 58.7(10) . . . . ?
C13 O12 C17 C18 -178.5(9) . . . . ?
C13 C14 C15 O14 -172.4(7) . . . . ?
C13 C14 C15 C16 -53.1(10) . . . . ?
C14 C15 C16 O16 169.0(7) . . . . ?
C14 C15 C16 C17 50.1(11) . . . . ?
C15 C16 C17 O12 -51.0(11) . . . . ?
C15 C16 C17 C18 -168.4(10) . . . . ?
C16 O16 C19 O17 108.7(8) . . . . ?
C16 O16 C19 C20 -131.5(8) . . . . ?
C16 C17 C18 O15 58.5(14) . . . . ?
C17 O12 C13 O11 56.0(10) . . . . ?
C17 O12 C13 C14 -62.2(10) . . . . ?
C19 O16 C16 C15 122.9(8) . . . . ?
C19 O16 C16 C17 -116.3(9) . . . . ?
C19 O17 C23 C22 55.0(9) . . . . ?
C19 O17 C23 C24 176.2(7) . . . . ?
C19 C20 C21 O19 -174.8(7) . . . . ?
C19 C20 C21 C22 -56.7(9) . . . . ?
C20 C21 C22 O21 172.0(7) . . . . ?
C20 C21 C22 C23 51.7(9) . . . . ?
C21 C22 C23 O17 -49.9(10) . . . . ?
C21 C22 C23 C24 -167.7(7) . . . . ?
C22 O21 C25 O22 121.9(8) . . . . ?
C22 O21 C25 C26 -116.9(8) . . . . ?
C22 C23 C24 O20 59.0(10) . . . . ?
C23 O17 C19 O16 57.5(10) . . . . ?
C23 O17 C19 C20 -60.7(9) . . . . ?
C25 O21 C22 C21 130.9(8) . . . . ?
C25 O21 C22 C23 -107.4(8) . . . . ?
C25 O22 C29 C28 53.4(10) . . . . ?
C25 O22 C29 C30 177.9(8) . . . . ?
C25 C26 C27 O24 -171.1(7) . . . . ?
C25 C26 C27 C28 -52.7(10) . . . . ?
C26 C27 C28 O26 164.7(7) . . . . ?
C26 C27 C28 C29 46.2(10) . . . . ?
C27 C28 C29 O22 -44.4(10) . . . . ?
C27 C28 C29 C30 -164.0(8) . . . . ?
C28 O26 C31 O27 104.5(8) . . . . ?
C28 O26 C31 C32 -135.8(8) . . . . ?
C28 C29 C30 O25 59.9(10) . . . . ?
C29 O22 C25 O21 57.1(9) . . . . ?
C29 O22 C25 C26 -63.4(9) . . . . ?
C31 O26 C28 C27 130.4(8) . . . . ?
C31 O26 C28 C29 -107.0(9) . . . . ?
C31 O27 C35 C34 62.0(9) . . . . ?
C31 O27 C35 C36 -174.0(8) . . . . ?
C31 C32 C33 O29 -172.3(7) . . . . ?
C31 C32 C33 C34 -53.3(10) . . . . ?
C32 C33 C34 O1 175.3(7) . . . . ?
C32 C33 C34 C35 55.4(10) . . . . ?
C33 C34 C35 O27 -58.0(10) . . . . ?
C33 C34 C35 C36 -177.5(8) . . . . ?
C34 O1 C1 O2 106.6(9) . . . . ?
C34 O1 C1 C2 -132.5(8) . . . . ?
C34 C35 C36 O30 49.3(12) . . . . ?
C35 O27 C31 O26 57.4(9) . . . . ?
C35 O27 C31 C32 -60.5(9) . . . . ?
K1 O28 C32 C31 155.4(6) 3_545 . . . ?
K1 O28 C32 C33 -80.7(9) 3_545 . . . ?
K1 O15A C18A C17A -119.2(7) . . . . ?
K1 O17A C19A O16A -108.2(7) . . . . ?
K1 O17A C19A C20A 131.9(6) . . . . ?
K1 O17A C23A C22A -143.4(6) . . . . ?
K1 O17A C23A C24A -21.4(11) . . . . ?
K1 O27A C31A O26A -149.8(5) 3_545 . . . ?
K1 O27A C31A C32A 92.4(7) 3_545 . . . ?
K1 O27A C35A C34A -94.0(7) 3_545 . . . ?
K1 O27A C35A C36A 30.9(9) 3_545 . . . ?
K1 O30A C36A C35A 62.0(9) 3_545 . . . ?
K2 O15 C18 C17 -105.2(19) 3 . . . ?
K2 O3B C2B C1B -152.8(6) . . . . ?
K2 O3B C2B C3B -34.2(9) . . . . ?
K2 O4B C3B C2B -60.6(8) . . . . ?
K2 O4B C3B C4B 179.8(6) . . . . ?
K2 O23A C26A C25A -139.2(6) . . . . ?
K2 O23A C26A C27A -18.5(9) . . . . ?
K2 O24A C27A C26A -76.6(8) . . . . ?
K2 O24A C27A C28A 162.0(6) . . . . ?
K3 O30 C36 C35 36.9(15) 3_645 . . . ?
K3 O8A C8A C7A -160.9(6) . . . . ?
K3 O8A C8A C9A -38.3(10) . . . . ?
K3 O9A C9A C8A -50.5(9) . . . . ?
K3 O9A C9A C10A -173.7(6) . . . . ?
K3 O18B C20B C19B -140.8(7) 1_455 . . . ?
K3 O18B C20B C21B -21.0(11) 1_455 . . . ?
K3 O19B C21B C20B -65.3(9) 1_455 . . . ?
K3 O19B C21B C22B 173.2(7) 1_455 . . . ?
O1A C1A C2A O3A 55.3(10) . . . . ?
O1A C1A C2A C3A -68.1(11) . . . . ?
O1A C34A C35A O27A -167.2(7) . . . . ?
O1A C34A C35A C36A 73.7(10) . . . . ?
O1B C1B C2B O3B 60.1(10) . . . . ?
O1B C1B C2B C3B -60.4(10) . . . . ?
O1B C34B C35B O27B -170.0(7) . . . . ?
O1B C34B C35B C36B 72.0(10) . . . . ?
O2A C1A C2A O3A 176.0(8) . . . . ?
O2A C1A C2A C3A 52.6(11) . . . . ?
O2A C5A C6A O5A -66.4(10) . . . . ?
O2B C1B C2B O3B -179.1(7) . . . . ?
O2B C1B C2B C3B 60.3(10) . . . . ?
O2B C5B C6B O5B -83.5(10) . . . . ?
O3A C2A C3A O4A 65.4(11) . . . . ?
O3A C2A C3A C4A -168.9(8) . . . . ?
O3B C2B C3B O4B 62.6(10) . . . . ?
O3B C2B C3B C4B -176.9(8) . . . . ?
O4A C3A C4A O6A -60.7(10) . . . . ?
O4A C3A C4A C5A 176.8(8) . . . . ?
O4B C3B C4B O6B -64.8(9) . . . . ?
O4B C3B C4B C5B 174.7(8) . . . . ?
O6A C4A C5A O2A -177.9(7) . . . . ?
O6A C4A C5A C6A 62.1(11) . . . . ?
O6A C7A C8A O8A 60.1(10) . . . . ?
O6A C7A C8A C9A -64.0(9) . . . . ?
O6B C4B C5B O2B -173.4(7) . . . . ?
O6B C4B C5B C6B 64.6(10) . . . . ?
O6B C7B C8B O8B 59.5(10) . . . . ?
O6B C7B C8B C9B -60.3(9) . . . . ?
O7A C7A C8A O8A -177.3(8) . . . . ?
O7A C7A C8A C9A 58.7(10) . . . . ?
O7A C11A C12A O10A -73.1(11) . . . . ?
O7B C7B C8B O8B 179.9(7) . . . . ?
O7B C7B C8B C9B 60.0(10) . . . . ?
O7B C11B C12B O10B -70.2(10) . . . . ?
O8A C8A C9A O9A 59.7(10) . . . . ?
O8A C8A C9A C10A -177.2(8) . . . . ?
O8B C8B C9B O9B 66.5(10) . . . . ?
O8B C8B C9B C10B -173.3(7) . . . . ?
O9A C9A C10A O11A -65.7(9) . . . . ?
O9A C9A C10A C11A 175.3(8) . . . . ?
O9B C9B C10B O11B -71.2(9) . . . . ?
O9B C9B C10B C11B 170.5(8) . . . . ?
O11A C10A C11A O7A -171.2(7) . . . . ?
O11A C10A C11A C12A 65.1(11) . . . . ?
O11A C13A C14A O13A 56.3(10) . . . . ?
O11A C13A C14A C15A -65.0(10) . . . . ?
O11B C10B C11B O7B -168.1(7) . . . . ?
O11B C10B C11B C12B 72.4(10) . . . . ?
O11B C13B C14B O13B 58.1(11) . . . . ?
O11B C13B C14B C15B -63.6(10) . . . . ?
O12A C13A C14A O13A 178.7(8) . . . . ?
O12A C13A C14A C15A 57.4(11) . . . . ?
O12A C17A C18A O15A -67.4(10) . . . . ?
O12B C13B C14B O13B 179.0(8) . . . . ?
O12B C13B C14B C15B 57.3(11) . . . . ?
O12B C17B C18B O15B -60.7(10) . . . . ?
O13A C14A C15A O14A 67.3(10) . . . . ?
O13A C14A C15A C16A -171.3(8) . . . . ?
O13B C14B C15B O14B 65.7(11) . . . . ?
O13B C14B C15B C16B -172.3(8) . . . . ?
O14A C15A C16A O16A -69.0(10) . . . . ?
O14A C15A C16A C17A 172.1(8) . . . . ?
O14B C15B C16B O16B -68.4(9) . . . . ?
O14B C15B C16B C17B 173.2(8) . . . . ?
O16A C16A C17A O12A -171.7(7) . . . . ?
O16A C16A C17A C18A 70.7(10) . . . . ?
O16A C19A C20A O18A 58.3(10) . . . . ?
O16A C19A C20A C21A -64.2(11) . . . . ?
O16B C16B C17B O12B -168.6(7) . . . . ?
O16B C16B C17B C18B 72.7(9) . . . . ?
O16B C19B C20B O18B 58.3(10) . . . . ?
O16B C19B C20B C21B -60.5(10) . . . . ?
O17A C19A C20A O18A -179.8(8) . . . . ?
O17A C19A C20A C21A 57.7(11) . . . . ?
O17A C23A C24A O20A -61.6(10) . . . . ?
O17B C19B C20B O18B 179.2(8) . . . . ?
O17B C19B C20B C21B 60.3(11) . . . . ?
O17B C23B C24B O20B -70.1(11) . . . . ?
O18A C20A C21A O19A 66.2(12) . . . . ?
O18A C20A C21A C22A -169.0(9) . . . . ?
O18B C20B C21B O19B 61.5(12) . . . . ?
O18B C20B C21B C22B -175.9(8) . . . . ?
O19A C21A C22A O21A -67.8(9) . . . . ?
O19A C21A C22A C23A 172.0(7) . . . . ?
O19B C21B C22B O21B -63.6(11) . . . . ?
O19B C21B C22B C23B 177.1(9) . . . . ?
O21A C22A C23A O17A -167.5(7) . . . . ?
O21A C22A C23A C24A 74.3(10) . . . . ?
O21A C25A C26A O23A 60.2(9) . . . . ?
O21A C25A C26A C27A -62.2(9) . . . . ?
O21B C22B C23B O17B -171.4(7) . . . . ?
O21B C22B C23B C24B 68.6(10) . . . . ?
O21B C25B C26B O23B 63.5(10) . . . . ?
O21B C25B C26B C27B -58.9(10) . . . . ?
O22A C25A C26A O23A -179.5(7) . . . . ?
O22A C25A C26A C27A 58.2(10) . . . . ?
O22A C29A C30A O25A -60.8(9) . . . . ?
O22B C25B C26B O23B -176.5(8) . . . . ?
O22B C25B C26B C27B 61.1(10) . . . . ?
O22B C29B C30B O25B -67.4(12) . . . . ?
O23A C26A C27A O24A 61.2(10) . . . . ?
O23A C26A C27A C28A -176.0(7) . . . . ?
O23B C26B C27B O24B 62.7(10) . . . . ?
O23B C26B C27B C28B -177.5(8) . . . . ?
O24A C27A C28A O26A -65.2(9) . . . . ?
O24A C27A C28A C29A 176.5(7) . . . . ?
O24B C27B C28B O26B -73.3(10) . . . . ?
O24B C27B C28B C29B 168.8(8) . . . . ?
O26A C28A C29A O22A -172.4(7) . . . . ?
O26A C28A C29A C30A 68.3(10) . . . . ?
O26A C31A C32A O28A 60.9(10) . . . . ?
O26A C31A C32A C33A -62.1(9) . . . . ?
O26B C28B C29B O22B -167.3(8) . . . . ?
O26B C28B C29B C30B 75.5(11) . . . . ?
O26B C31B C32B O28B 54.3(12) . . . . ?
O26B C31B C32B C33B -64.3(12) . . . . ?
O27A C31A C32A O28A -180.0(7) . . . . ?
O27A C31A C32A C33A 57.0(10) . . . . ?
O27A C35A C36A K1 -20.7(6) . . . 3_545 ?
O27A C35A C36A O30A -61.4(10) . . . . ?
O27B C31B C32B O28B 174.5(9) . . . . ?
O27B C31B C32B C33B 56.0(12) . . . . ?
O27B C35B C36B O30B -68.2(11) . . . . ?
O28A C32A C33A O29A 65.4(10) . . . . ?
O28A C32A C33A C34A -173.4(8) . . . . ?
O28B C32B C33B O29B 67.6(13) . . . . ?
O28B C32B C33B C34B -168.3(10) . . . . ?
O29A C33A C34A O1A -67.7(9) . . . . ?
O29A C33A C34A C35A 172.3(8) . . . . ?
O29B C33B C34B O1B -68.8(11) . . . . ?
O29B C33B C34B C35B 172.9(9) . . . . ?
C1A O1A C34A C33A 143.9(8) . . . . ?
C1A O1A C34A C35A -97.2(10) . . . . ?
C1A O2A C5A C4A 68.1(9) . . . . ?
C1A O2A C5A C6A -166.3(7) . . . . ?
C1A C2A C3A O4A -172.9(9) . . . . ?
C1A C2A C3A C4A -47.2(11) . . . . ?
C1B O1B C34B C33B 128.3(10) . . . . ?
C1B O1B C34B C35B -108.4(10) . . . . ?
C1B O2B C5B C4B 57.7(10) . . . . ?
C1B O2B C5B C6B -177.7(8) . . . . ?
C1B C2B C3B O4B -177.7(8) . . . . ?
C1B C2B C3B C4B -57.1(10) . . . . ?
C2A C3A C4A O6A 173.7(7) . . . . ?
C2A C3A C4A C5A 51.1(10) . . . . ?
C2B C3B C4B O6B 176.3(7) . . . . ?
C2B C3B C4B C5B 55.7(10) . . . . ?
C3A C4A C5A O2A -59.5(10) . . . . ?
C3A C4A C5A C6A -179.5(8) . . . . ?
C3B C4B C5B O2B -54.9(10) . . . . ?
C3B C4B C5B C6B -176.9(8) . . . . ?
C4A O6A C7A O7A 97.0(10) . . . . ?
C4A O6A C7A C8A -142.0(8) . . . . ?
C4A C5A C6A O5A 53.7(12) . . . . ?
C4B O6B C7B O7B 110.0(8) . . . . ?
C4B O6B C7B C8B -130.0(8) . . . . ?
C4B C5B C6B O5B 39.8(12) . . . . ?
C5A O2A C1A O1A 54.1(10) . . . . ?
C5A O2A C1A C2A -64.7(9) . . . . ?
C5B O2B C1B O1B 58.3(10) . . . . ?
C5B O2B C1B C2B -61.3(10) . . . . ?
C7A O6A C4A C3A 136.7(8) . . . . ?
C7A O6A C4A C5A -102.4(10) . . . . ?
C7A O7A C11A C10A 61.2(9) . . . . ?
C7A O7A C11A C12A -172.1(8) . . . . ?
C7A C8A C9A O9A -176.3(8) . . . . ?
C7A C8A C9A C10A -53.2(10) . . . . ?
C7B O6B C4B C3B 132.4(8) . . . . ?
C7B O6B C4B C5B -106.6(9) . . . . ?
C7B O7B C11B C10B 59.8(10) . . . . ?
C7B O7B C11B C12B -177.6(8) . . . . ?
C7B C8B C9B O9B -172.6(7) . . . . ?
C7B C8B C9B C10B -52.4(10) . . . . ?
C8A C9A C10A O11A 171.4(7) . . . . ?
C8A C9A C10A C11A 52.4(11) . . . . ?
C8B C9B C10B O11B 168.6(7) . . . . ?
C8B C9B C10B C11B 50.2(10) . . . . ?
C9A C10A C11A O7A -54.3(10) . . . . ?
C9A C10A C11A C12A -178.0(9) . . . . ?
C9B C10B C11B O7B -52.1(10) . . . . ?
C9B C10B C11B C12B -171.6(8) . . . . ?
C10A O11A C13A O12A 99.0(9) . . . . ?
C10A O11A C13A C14A -139.1(8) . . . . ?
C10A C11A C12A O10A 49.7(13) . . . . ?
C10B O11B C13B O12B 103.3(9) . . . . ?
C10B O11B C13B C14B -135.1(8) . . . . ?
C10B C11B C12B O10B 50.1(11) . . . . ?
C11A O7A C7A O6A 53.9(10) . . . . ?
C11A O7A C7A C8A -64.4(10) . . . . ?
C11B O7B C7B O6B 52.3(10) . . . . ?
C11B O7B C7B C8B -65.4(9) . . . . ?
C13A O11A C10A C9A 127.1(8) . . . . ?
C13A O11A C10A C11A -112.8(9) . . . . ?
C13A O12A C17A C16A 60.0(9) . . . . ?
C13A O12A C17A C18A -175.9(7) . . . . ?
C13A C14A C15A O14A -173.4(8) . . . . ?
C13A C14A C15A C16A -52.0(11) . . . . ?
C13B O11B C10B C9B 121.2(9) . . . . ?
C13B O11B C10B C11B -117.5(9) . . . . ?
C13B O12B C17B C16B 58.0(10) . . . . ?
C13B O12B C17B C18B -178.8(8) . . . . ?
C13B C14B C15B O14B -173.5(8) . . . . ?
C13B C14B C15B C16B -51.5(11) . . . . ?
C14A C15A C16A O16A 171.4(8) . . . . ?
C14A C15A C16A C17A 52.6(11) . . . . ?
C14B C15B C16B O16B 168.9(7) . . . . ?
C14B C15B C16B C17B 50.5(10) . . . . ?
C15A C16A C17A O12A -55.4(10) . . . . ?
C15A C16A C17A C18A -173.0(8) . . . . ?
C15B C16B C17B O12B -51.5(10) . . . . ?
C15B C16B C17B C18B -170.2(8) . . . . ?
C16A O16A C19A O17A 100.7(9) . . . . ?
C16A O16A C19A C20A -137.7(9) . . . . ?
C16A C17A C18A O15A 52.5(11) . . . . ?
C16B O16B C19B O17B 112.0(9) . . . . ?
C16B O16B C19B C20B -127.2(9) . . . . ?
C16B C17B C18B O15B 59.2(10) . . . . ?
C17A O12A C13A O11A 58.2(10) . . . . ?
C17A O12A C13A C14A -61.8(10) . . . . ?
C17B O12B C13B O11B 56.6(10) . . . . ?
C17B O12B C13B C14B -62.1(10) . . . . ?
C19A O16A C16A C15A 127.8(9) . . . . ?
C19A O16A C16A C17A -111.1(9) . . . . ?
C19A O17A C23A C22A 59.3(10) . . . . ?
C19A O17A C23A C24A -178.8(8) . . . . ?
C19A C20A C21A O19A -173.2(8) . . . . ?
C19A C20A C21A C22A -48.4(11) . . . . ?
C19B O16B C16B C15B 129.5(8) . . . . ?
C19B O16B C16B C17B -109.5(9) . . . . ?
C19B O17B C23B C22B 58.6(10) . . . . ?
C19B O17B C23B C24B -178.1(8) . . . . ?
C19B C20B C21B O19B -178.5(9) . . . . ?
C19B C20B C21B C22B -56.0(11) . . . . ?
C20A C21A C22A O21A 166.3(8) . . . . ?
C20A C21A C22A C23A 46.2(11) . . . . ?
C20B C21B C22B O21B 172.4(8) . . . . ?
C20B C21B C22B C23B 53.1(11) . . . . ?
C21A C22A C23A O17A -49.7(10) . . . . ?
C21A C22A C23A C24A -167.9(8) . . . . ?
C21B C22B C23B O17B -54.2(11) . . . . ?
C21B C22B C23B C24B -174.2(9) . . . . ?
C22A O21A C25A O22A 108.7(8) . . . . ?
C22A O21A C25A C26A -132.2(8) . . . . ?
C22A C23A C24A O20A 58.7(11) . . . . ?
C22B O21B C25B O22B 116.7(9) . . . . ?
C22B O21B C25B C26B -123.3(9) . . . . ?
C22B C23B C24B O20B 52.1(11) . . . . ?
C23A O17A C19A O16A 55.6(10) . . . . ?
C23A O17A C19A C20A -64.3(10) . . . . ?
C23B O17B C19B O16B 57.7(11) . . . . ?
C23B O17B C19B C20B -61.9(10) . . . . ?
C25A O21A C22A C21A 132.6(8) . . . . ?
C25A O21A C22A C23A -104.6(9) . . . . ?
C25A O22A C29A C28A 60.7(9) . . . . ?
C25A O22A C29A C30A -173.3(7) . . . . ?
C25A C26A C27A O24A -178.8(7) . . . . ?
C25A C26A C27A C28A -56.0(10) . . . . ?
C25B O21B C22B C21B 129.2(9) . . . . ?
C25B O21B C22B C23B -110.7(9) . . . . ?
C25B O22B C29B C28B 56.9(11) . . . . ?
C25B O22B C29B C30B 179.0(8) . . . . ?
C25B C26B C27B O24B -174.3(8) . . . . ?
C25B C26B C27B C28B -54.5(11) . . . . ?
C26A C27A C28A O26A 174.0(7) . . . . ?
C26A C27A C28A C29A 55.7(10) . . . . ?
C26B C27B C28B O26B 167.9(8) . . . . ?
C26B C27B C28B C29B 49.9(11) . . . . ?
C27A C28A C29A O22A -56.3(9) . . . . ?
C27A C28A C29A C30A -175.6(8) . . . . ?
C27B C28B C29B O22B -49.8(12) . . . . ?
C27B C28B C29B C30B -167.1(9) . . . . ?
C28A O26A C31A O27A 110.5(8) . . . . ?
C28A O26A C31A C32A -131.4(8) . . . . ?
C28A C29A C30A O25A 60.7(10) . . . . ?
C28B O26B C31B O27B 103.7(11) . . . . ?
C28B O26B C31B C32B -136.9(10) . . . . ?
C28B C29B C30B O25B 53.3(13) . . . . ?
C29A O22A C25A O21A 56.5(9) . . . . ?
C29A O22A C25A C26A -61.4(9) . . . . ?
C29B O22B C25B O21B 55.6(10) . . . . ?
C29B O22B C25B C26B -63.3(10) . . . . ?
C31A O26A C28A C27A 121.8(8) . . . . ?
C31A O26A C28A C29A -119.3(8) . . . . ?
C31A O27A C35A C34A 59.9(9) . . . . ?
C31A O27A C35A C36A -175.1(7) . . . . ?
C31A C32A C33A O29A -174.6(8) . . . . ?
C31A C32A C33A C34A -53.4(10) . . . . ?
C31B O26B C28B C27B 122.8(10) . . . . ?
C31B O26B C28B C29B -116.1(11) . . . . ?
C31B O27B C35B C34B 60.8(11) . . . . ?
C31B O27B C35B C36B -177.0(9) . . . . ?
C31B C32B C33B O29B -172.9(10) . . . . ?
C31B C32B C33B C34B -48.8(13) . . . . ?
C32A C33A C34A O1A 169.7(7) . . . . ?
C32A C33A C34A C35A 49.7(10) . . . . ?
C32B C33B C34B O1B 167.5(9) . . . . ?
C32B C33B C34B C35B 49.2(13) . . . . ?
C33A C34A C35A O27A -51.6(10) . . . . ?
C33A C34A C35A C36A -170.7(8) . . . . ?
C33B C34B C35B O27B -52.3(11) . . . . ?
C33B C34B C35B C36B -170.3(9) . . . . ?
C34A O1A C1A O2A 99.8(9) . . . . ?
C34A O1A C1A C2A -140.4(8) . . . . ?
C34A C35A C36A K1 101.8(7) . . . 3_545 ?
C34A C35A C36A O30A 61.1(11) . . . . ?
C34B O1B C1B O2B 115.9(9) . . . . ?
C34B O1B C1B C2B -122.8(9) . . . . ?
C34B C35B C36B O30B 49.3(12) . . . . ?
C35A O27A C31A O26A 56.0(9) . . . . ?
C35A O27A C31A C32A -61.8(9) . . . . ?
C35B O27B C31B O26B 53.8(12) . . . . ?
C35B O27B C31B C32B -64.2(11) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0000 1.0001 0.0002 0.0377 0.0226 0.0489
0.0000 -1.0001 -0.0002 -0.0377 -0.0226 -0.0489
1.0001 -0.0000 -0.9995 -0.0864 -0.0144 0.0730
-1.0001 0.0000 0.9995 0.0864 0.0144 -0.0730
-0.0000 0.0000 -0.9998 0.0031 -0.0280 0.0105
0.0000 -0.0000 0.9998 -0.0031 0.0280 -0.0105
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.029 0.004 0.128 45.1 15.0 ?
2 0.048 0.060 0.593 52.9 22.2 ?
3 0.011 -0.024 0.933 63.0 2.4 ?
4 -0.014 0.125 0.781 7.3 0.0 ?
5 -0.011 0.476 0.567 63.0 2.3 ?
6 0.029 0.504 0.372 45.1 15.8 ?
7 -0.048 0.560 0.907 52.9 21.5 ?
8 0.014 0.625 0.719 7.3 0.0 ?
9 0.236 0.459 0.207 54.0 4.2 ?
10 0.264 0.541 0.707 54.0 4.7 ?
11 0.452 -0.060 0.093 52.9 21.6 ?
12 0.489 0.024 0.433 63.0 2.4 ?
13 0.511 0.524 0.067 63.0 2.3 ?
14 0.471 0.496 0.872 45.1 14.6 ?
15 0.548 0.440 0.407 52.9 21.6 ?
16 0.529 -0.004 0.628 45.1 16.0 ?
17 0.486 0.375 0.219 7.3 0.0 ?
18 0.514 0.875 0.281 7.3 0.0 ?
19 0.736 0.041 0.793 54.0 4.5 ?
20 0.764 0.959 0.293 54.0 4.8 ?
