# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zr2Na2
_database_code_depnum_ccdc_archive 'CCDC 2290841'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C45 H52 Na O6 S4 Zr), 2(C2 H3 N)'
_chemical_formula_sum            'C94 H110 N2 Na2 O12 S8 Zr2'
_chemical_formula_weight         1944.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   15.2188(5)
_cell_length_b                   19.6877(7)
_cell_length_c                   20.5242(6)
_cell_angle_alpha                65.104(3)
_cell_angle_beta                 85.720(3)
_cell_angle_gamma                69.053(3)
_cell_volume                     5188.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    24304
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.3040
_cell_measurement_theta_min      2.6940
_shelx_estimated_absorpt_T_max   0.261
_shelx_estimated_absorpt_T_min   0.261
_exptl_absorpt_coefficient_mu    3.668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37330
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.245
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            71680
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.697
_diffrn_reflns_theta_min         2.713
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -42.00  21.00   0.50    0.28    --  -47.32  60.00 -76.00  126
  2  ω    -18.00   9.00   0.50    0.28    --  -47.32  19.00-150.00   54
  3  ω    -24.00  20.00   0.50    0.28    --  -47.32  19.00 -90.00   88
  4  ω    -42.00  18.00   0.50    0.28    --  -47.32  37.00  30.00  120
  5  ω    -51.00 -15.00   0.50    1.12    --  -86.25  45.00  90.00   72
  6  ω    -43.00 -17.00   0.50    1.12    --  -86.25  45.00 120.00   52
  7  ω    -39.00 -14.00   0.50    1.12    --  -86.25  45.00 150.00   50
  8  ω    -71.00 -31.00   0.50    1.12    --  -86.25  61.00 -30.00   80
  9  ω    -66.00 -40.00   0.50    1.12    --  -86.25  60.00 -76.00   52
 10  ω   -118.00 -31.00   0.50    0.28    --  -47.32 -60.00 144.00  174
 11  ω   -119.00 -77.00   0.50    0.28    --  -47.32-125.00  90.00   84
 12  ω   -154.00-112.00   0.50    1.12    --  -86.25 -60.00 144.00   84
 13  ω    -12.00  18.00   0.50    0.28    --   47.32 -57.00 -90.00   60
 14  ω     32.00  60.00   0.50    0.28    --   47.32 -57.00 -90.00   56
 15  ω     36.00  85.00   0.50    0.28    --   47.32-125.00-180.00   98
 16  ω     60.00 112.00   0.50    1.12    --  104.28-125.00-180.00  104
 17  ω     67.00 105.00   0.50    1.12    --  104.28 -94.00 -90.00   76
 18  ω     56.00 102.00   0.50    1.12    --  104.28-125.00   0.00   92
 19  ω     47.00 117.00   0.50    1.12    --  104.28-125.00  30.00  140
 20  ω     93.00 125.00   0.50    1.12    --  104.28-135.00 130.96   64
 21  ω     66.00 117.00   0.50    1.12    --  104.28-125.00  90.00  102
 22  ω     34.00  69.00   0.50    1.12    --  104.28 -60.00 144.00   70
 23  ω     46.00  71.00   0.50    1.12    --  104.28 -77.00 150.00   50
 24  ω     39.00  89.00   0.50    1.12    --  104.28-135.00 130.96  100
 25  ω     34.00  62.00   0.50    1.12    --  104.28 -77.00  30.00   56
 26  ω     33.00  70.00   0.50    1.12    --  104.28 -61.00  60.00   74
 27  ω     40.00  70.00   0.50    1.12    --  104.28 -61.00 -30.00   60
 28  ω     33.00  70.00   0.50    1.12    --  104.28 -61.00 -60.00   74
 29  ω     37.00 117.00   0.50    1.12    --  104.28-125.00 -60.00  160
 30  ω     35.00 116.00   0.50    1.12    --  104.28-125.00-120.00  162
 31  ω     32.00 102.00   0.50    1.12    --  104.28-125.00  60.00  140
 32  ω     34.00  99.00   0.50    1.12    --  104.28-125.00 150.00  130
 33  ω     -2.00  57.00   0.50    0.28    --   47.32 -60.00 144.00  118
 34  ω    138.00 176.00   0.50    1.12    --  104.28  45.00 150.00   76
 35  ω     93.00 163.00   0.50    1.12    --  104.28 125.00   0.00  140
 36  ω    140.00 166.00   0.50    1.12    --  104.28  60.00 -76.00   52
 37  ω    131.00 175.00   0.50    1.12    --  104.28  45.00 -60.00   88
 38  ω    115.00 164.00   0.50    1.12    --  104.28  30.00-120.00   98
 39  ω    147.00 172.00   0.50    1.12    --  104.28  61.00-180.00   50
 40  ω     95.00 121.00   0.50    1.12    --  104.28  60.00 -76.00   52
 41  ω     93.00 176.00   0.50    1.12    --  104.28  30.00 -30.00  166
 42  ω     93.00 169.00   0.50    1.12    --  104.28 125.00 -30.00  152
 43  ω    102.00 128.00   0.50    1.12    --  104.28 125.00-150.00   52
 44  ω     92.00 117.00   0.50    1.12    --  104.28  61.00-180.00   50
 45  ω     93.00 158.00   0.50    1.12    --  104.28  30.00 -90.00  130
 46  ω     94.00 126.00   0.50    1.12    --  104.28  45.00 150.00   64
 47  ω     38.00  63.00   0.50    0.28    --   47.32  60.00 -76.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0826599000
_diffrn_orient_matrix_UB_12      -0.0040347000
_diffrn_orient_matrix_UB_13      0.0478117000
_diffrn_orient_matrix_UB_21      0.0441809000
_diffrn_orient_matrix_UB_22      -0.0923719000
_diffrn_orient_matrix_UB_23      0.0344952000
_diffrn_orient_matrix_UB_31      0.0553081000
_diffrn_orient_matrix_UB_32      0.0021536000
_diffrn_orient_matrix_UB_33      0.0585416000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17034
_reflns_number_total             20759
_reflns_odcompleteness_completeness 99.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.708
_refine_diff_density_min         -1.247
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1326
_refine_ls_number_reflns         20759
_refine_ls_number_restraints     336
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.044
_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)+(0.0642P)²+5.9407P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1372
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C63-C70
 2.2 with sigma of 0.01
 C67-C66
 1.45 with sigma of 0.01
 C62-C55
 2.2 with sigma of 0.01
 C025-C74 \\sim C025-C75
 with sigma of 0.02
 C025-C64 \\sim C025-C76
 with sigma of 0.02
 C025-C60 \\sim C025-C73
 with sigma of 0.02
 C02G-C80 \\sim C02G-C79
 with sigma of 0.02
 C02G-C77 \\sim C02G-C40
 with sigma of 0.02
 C02G-C52 \\sim C02G-C51
 with sigma of 0.02
 C61-C78 \\sim C61-C62
 with sigma of 0.02
 C61-C54 \\sim C61-C56
 with sigma of 0.02
 C61-C65 \\sim C61-C55
 with sigma of 0.02
 C021-C57 \\sim C021-C25A
 with sigma of 0.02
 C021-C59 \\sim C021-C27A
 with sigma of 0.02
 C021-C58 \\sim C021-C26A
 with sigma of 0.02
 C72-C71 \\sim C72-C63
 with sigma of 0.02
 C72-C53 \\sim C72-C68
 with sigma of 0.02
 C72-C69 \\sim C72-C70
 with sigma of 0.02
 C89-C81 \\sim C89-C87
 with sigma of 0.02
 C89-C83 \\sim C89-C82
 with sigma of 0.02
 C89-C88 \\sim C89-C86
 with sigma of 0.02
 C7-C4 \\sim C7-C3
 with sigma of 0.02
 C7-C6 \\sim C7-C5
 with sigma of 0.02
 C7-C2 \\sim C7-C1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C61 \\sim C62: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
C66 \\sim C67 \\sim N3: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C40) \\sim Ueq, Uanis(C77) \\sim Ueq, Uanis(C79) \\sim Ueq, Uanis(C80)
\\sim Ueq, Uanis(C51) \\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C60) \\sim Ueq,
Uanis(C73) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C64)
\\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C54) \\sim Ueq,
Uanis(C56) \\sim Ueq, Uanis(C65) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C25A) \\sim Ueq, Uanis(C26A) \\sim Ueq, Uanis(C57) \\sim Ueq,
Uanis(C63) \\sim Ueq, Uanis(C53) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(C69)
\\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq,
Uanis(C4) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C6) \\sim Ueq, Uanis(C81) \\sim
Ueq, Uanis(C88) \\sim Ueq, Uanis(C83) \\sim Ueq, Uanis(C58) \\sim Ueq,
Uanis(C86) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C87) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C4, C6, C2
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C5, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=
 Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=1-FVAR(1)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=FVAR(1)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=Sof(C51)=Sof(H51A)=Sof(H51B)=Sof(H51C)=
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=1-FVAR(2)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C77)=Sof(H77A)=Sof(H77B)=Sof(H77C)=
 Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=FVAR(2)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=1-FVAR(3)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(3)
 Sof(C25A)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(C26A)=Sof(H26A)=Sof(H26B)=
 Sof(H26C)=Sof(C27A)=Sof(H27A)=Sof(H27B)=Sof(H27C)=1-FVAR(4)
 Sof(C58)=Sof(H58A)=Sof(H58B)=Sof(H58C)=Sof(C57)=Sof(H57A)=Sof(H57B)=Sof(H57C)=
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=FVAR(4)
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=1-FVAR(5)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=FVAR(5)
 Sof(C86)=Sof(H86A)=Sof(H86B)=Sof(H86C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=1-FVAR(6)
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=FVAR(6)
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=1-FVAR(7)
 Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=FVAR(7)
6.a Riding coordinates:
 C82(H82A,H82B,H82C), C87(H87A,H87B,H87C)
6.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C48(H48A,H48B)
6.c Aromatic/amide H refined with riding coordinates:
 C44(H44), C24(H24), C42(H42), C21(H21), C34(H34), C28(H28), C01N(H01N),
 C01O(H01O), C36(H36), C01W(H01W), C01X(H01X), C27(H27), C020(H020), C19(H19),
 C024(H024), C17(H17)
6.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C13(H13A,H13B,H13C), C4(H4A,H4B,H4C), C38(H38A,H38B,H38C),
 C37(H37A,H37B,H37C), C47(H47A,H47B,H47C), C8(H8A,H8B,H8C), C6(H6A,H6B,H6C),
 C02N(H02A,H02B,H02C), C78(H78A,H78B,H78C), C81(H81A,H81B,H81C), C2(H2A,H2B,
 H2C), C83(H83A,H83B,H83C), C88(H88A,H88B,H88C), C74(H74A,H74B,H74C), C64(H64A,
 H64B,H64C), C52(H52A,H52B,H52C), C77(H77A,H77B,H77C), C65(H65A,H65B,H65C),
 C54(H54A,H54B,H54C), C60(H60A,H60B,H60C), C80(H80A,H80B,H80C), C73(H73A,H73B,
 H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C40(H40A,H40B,H40C), C51(H51A,
 H51B,H51C), C79(H79A,H79B,H79C), C56(H56A,H56B,H56C), C55(H55A,H55B,H55C),
 C62(H62A,H62B,H62C), C58(H58A,H58B,H58C), C57(H57A,H57B,H57C), C59(H59A,H59B,
 H59C), C25A(H25A,H25B,H25C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C),
 C53(H53A,H53B,H53C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C63(H63A,H63B,
 H63C), C70(H70A,H70B,H70C), C68(H68A,H68B,H68C), C66(H66A,H66B,H66C), C86(H86A,
 H86B,H86C), C84(H84A,H84B,H84C), C5(H5A,H5B,H5C), C3(H3A,H3B,H3C), C1(H1A,H1B,
 H1C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zr01 Zr 0.66669(2) 0.46008(2) 0.92841(2) 0.04045(8) Uani 1 1 d . . . . .
Zr02 Zr 0.08384(2) 0.35535(2) 0.62732(2) 0.04415(8) Uani 1 1 d . . . . .
S003 S 0.71485(6) 0.59369(5) 0.82831(4) 0.04681(17) Uani 1 1 d . . . . .
S004 S 0.18592(6) 0.36828(5) 0.73173(4) 0.04820(18) Uani 1 1 d . . . . .
S005 S -0.16031(6) 0.61485(5) 0.63178(4) 0.04681(17) Uani 1 1 d . . . . .
S006 S 0.27078(6) 0.51525(6) 0.45333(4) 0.05049(19) Uani 1 1 d . . . . .
S007 S 0.23856(6) 0.70872(5) 1.03540(5) 0.05236(19) Uani 1 1 d . . . . .
S008 S 0.62496(7) 0.61140(6) 1.08710(5) 0.0525(2) Uani 1 1 d . . . . .
S009 S 0.33527(6) 0.64603(5) 0.79678(4) 0.05191(19) Uani 1 1 d . . . . .
S00A S -0.05496(7) 0.78368(5) 0.36695(4) 0.0549(2) Uani 1 1 d . . . . .
Na0B Na -0.11989(10) 0.52823(8) 0.54967(6) 0.0504(3) Uani 1 1 d . . . . .
Na0C Na 0.41899(9) 0.50997(8) 0.91885(7) 0.0491(3) Uani 1 1 d . . . . .
O00D O 0.32674(17) 0.60728(13) 0.95806(11) 0.0498(5) Uani 1 1 d . . . . .
O00E O 0.00282(17) 0.46050(14) 0.64331(11) 0.0474(5) Uani 1 1 d . . . . .
O00F O 0.65518(16) 0.54020(13) 0.97618(11) 0.0459(5) Uani 1 1 d . . . . .
O00G O 0.70617(16) 0.44523(14) 0.83103(11) 0.0460(5) Uani 1 1 d . . . . .
O00H O 0.54134(16) 0.55622(13) 0.86708(11) 0.0459(5) Uani 1 1 d . . . . .
O00I O 0.43573(16) 0.59354(13) 1.06788(12) 0.0473(5) Uani 1 1 d . . . . .
O00J O 0.16577(17) 0.42660(14) 0.57337(11) 0.0481(5) Uani 1 1 d . . . . .
O00K O 0.05967(17) 0.61261(14) 0.40780(12) 0.0493(5) Uani 1 1 d . . . . .
O00L O 0.81750(16) 0.42657(14) 0.94396(12) 0.0496(5) Uani 1 1 d . . . . .
O00M O -0.10419(18) 0.64989(14) 0.47573(11) 0.0494(5) Uani 1 1 d . . . . .
O52 O 0.21568(19) 0.25573(16) 0.66360(14) 0.0618(6) Uani 1 1 d . . . . .
O51 O 0.0523(2) 0.28816(16) 0.73390(12) 0.0608(6) Uani 1 1 d . . . . .
C45 C 0.0960(2) 0.4533(2) 0.73606(16) 0.0460(7) Uani 1 1 d . . . . .
C00Q C 0.6720(2) 0.60759(18) 0.95449(17) 0.0433(7) Uani 1 1 d . . . . .
C46 C 0.0147(2) 0.4903(2) 0.68794(15) 0.0427(7) Uani 1 1 d . . . . .
C41 C -0.0537(2) 0.5596(2) 0.69095(16) 0.0448(7) Uani 1 1 d . . . . .
C00T C 0.2819(2) 0.68305(19) 0.91404(17) 0.0475(7) Uani 1 1 d . . . . .
C44 C 0.1091(2) 0.4816(2) 0.78484(17) 0.0497(8) Uani 1 1 d . . . . .
H44 H 0.164172 0.454678 0.815736 0.060 Uiso 1 1 calc R U . . .
C43 C 0.0417(3) 0.5493(2) 0.78840(18) 0.0530(8) Uani 1 1 d . . . . .
C00W C 0.6626(2) 0.6484(2) 0.99864(18) 0.0489(7) Uani 1 1 d . . . . .
C20 C 0.3830(3) 0.4673(3) 0.6480(2) 0.0566(9) Uani 1 1 d . . . . .
C30 C 0.1108(3) 0.6552(2) 0.40604(17) 0.0486(7) Uani 1 1 d . . . . .
C00Z C 0.2783(3) 0.7117(2) 0.83872(18) 0.0532(8) Uani 1 1 d . . . . .
C24 C 0.3621(3) 0.4920(2) 0.57486(19) 0.0547(8) Uani 1 1 d . . . . .
H24 H 0.398300 0.517361 0.542048 0.066 Uiso 1 1 calc R U . . .
C011 C 0.7014(2) 0.64265(19) 0.88590(18) 0.0460(7) Uani 1 1 d . . . . .
C42 C -0.0397(3) 0.5865(2) 0.74058(18) 0.0510(8) Uani 1 1 d . . . . .
H42 H -0.086847 0.631399 0.742177 0.061 Uiso 1 1 calc R U . . .
C013 C 0.5070(3) 0.6816(2) 1.07462(19) 0.0526(8) Uani 1 1 d . . . . .
C32 C -0.1092(2) 0.7050(2) 0.49813(17) 0.0476(7) Uani 1 1 d . . . . .
C015 C 0.4281(3) 0.6635(2) 1.06477(17) 0.0480(7) Uani 1 1 d . . . . .
C29 C 0.0696(3) 0.7384(2) 0.38494(18) 0.0549(8) Uani 1 1 d . . . . .
C26 C 0.2094(3) 0.6206(2) 0.42405(18) 0.0522(8) Uani 1 1 d . . . . .
C21 C 0.3288(2) 0.4277(2) 0.69488(18) 0.0549(8) Uani 1 1 d . . . . .
H21 H 0.341302 0.408893 0.744305 0.066 Uiso 1 1 calc R U . . .
C14 C 0.6029(3) 0.6470(2) 0.77720(18) 0.0522(8) Uani 1 1 d . . . . .
C15 C 0.5273(2) 0.6217(2) 0.80653(16) 0.0470(7) Uani 1 1 d . . . . .
C33 C -0.1352(2) 0.6994(2) 0.56772(18) 0.0484(7) Uani 1 1 d . . . . .
C11 C 0.8724(3) 0.4073(2) 0.84022(18) 0.0519(8) Uani 1 1 d . . . . .
H11A H 0.900539 0.444437 0.807129 0.062 Uiso 1 1 calc R U . . .
H11B H 0.911537 0.354574 0.843596 0.062 Uiso 1 1 calc R U . . .
C34 C -0.1433(3) 0.7608(2) 0.5870(2) 0.0557(8) Uani 1 1 d . . . . .
H34 H -0.162405 0.756108 0.632317 0.067 Uiso 1 1 calc R U . . .
C12 C 0.8846(2) 0.4054(2) 0.90734(19) 0.0518(8) Uani 1 1 d . . . . .
C01F C 0.2335(3) 0.7406(2) 0.94074(19) 0.0535(8) Uani 1 1 d . . . . .
C22 C 0.2567(2) 0.4154(2) 0.66982(17) 0.0481(7) Uani 1 1 d . . . . .
C01H C -0.0901(3) 0.7741(2) 0.45388(18) 0.0522(8) Uani 1 1 d . . . . .
C25 C 0.2896(2) 0.4805(2) 0.54864(17) 0.0497(7) Uani 1 1 d . . . . .
C23 C 0.2341(2) 0.4408(2) 0.59581(17) 0.0474(7) Uani 1 1 d . . . . .
C01K C 0.3392(3) 0.7259(2) 1.05235(19) 0.0527(8) Uani 1 1 d . . . . .
C7 C 0.4641(3) 0.4797(3) 0.6759(2) 0.0688(11) Uani 1 1 d D U . . .
C28 C 0.1227(3) 0.7848(3) 0.3786(2) 0.0666(10) Uani 1 1 d . . . . .
H28 H 0.092299 0.839869 0.363599 0.080 Uiso 1 1 calc R U . . .
C01N C 0.6843(3) 0.7172(2) 0.9745(2) 0.0621(10) Uani 1 1 d . . . . .
H01N H 0.680068 0.741195 1.005664 0.075 Uiso 1 1 calc R U . . .
C01O C 0.7202(3) 0.7126(2) 0.8626(2) 0.0560(8) Uani 1 1 d . . . . .
H01O H 0.738874 0.733711 0.816351 0.067 Uiso 1 1 calc R U . . .
C16 C 0.4386(3) 0.6696(2) 0.76656(18) 0.0527(8) Uani 1 1 d . . . . .
C01Q C 0.4057(4) 0.8135(3) 1.0662(3) 0.0823(14) Uani 1 1 d . . . . .
C39 C 0.0547(3) 0.5845(3) 0.8396(2) 0.0651(10) Uani 1 1 d . . . . .
C36 C -0.0972(3) 0.8339(2) 0.4749(2) 0.0607(9) Uani 1 1 d . . . . .
H36 H -0.083448 0.878356 0.443146 0.073 Uiso 1 1 calc R U . . .
C35 C -0.1243(3) 0.8289(2) 0.5423(2) 0.0622(9) Uani 1 1 d . . . . .
C01U C 0.7120(3) 0.7520(2) 0.9062(2) 0.0643(10) Uani 1 1 d . . . . .
C10 C 0.7863(3) 0.4264(2) 0.80580(17) 0.0498(8) Uani 1 1 d . . . . .
C01W C 0.4939(3) 0.7540(3) 1.0767(2) 0.0693(11) Uani 1 1 d . . . . .
H01W H 0.546761 0.763160 1.085545 0.083 Uiso 1 1 calc R U . . .
C01X C 0.3292(3) 0.7972(2) 1.0539(2) 0.0688(11) Uani 1 1 d . . . . .
H01X H 0.268957 0.835799 1.046412 0.083 Uiso 1 1 calc R U . . .
C31 C 0.2193(4) 0.7516(3) 0.3940(3) 0.0722(11) Uani 1 1 d . . . . .
C27 C 0.2613(3) 0.6689(3) 0.4173(2) 0.0640(10) Uani 1 1 d . . . . .
H27 H 0.326330 0.644844 0.428746 0.077 Uiso 1 1 calc R U . . .
C020 C 0.1825(3) 0.8200(2) 0.8959(2) 0.0708(11) Uani 1 1 d . . . . .
H020 H 0.151623 0.855714 0.915932 0.085 Uiso 1 1 calc R U . . .
C021 C -0.1354(4) 0.8967(3) 0.5648(3) 0.0836(14) Uani 1 1 d D . . . .
C9 C 0.7840(3) 0.4248(3) 0.7334(2) 0.0718(12) Uani 1 1 d . . . . .
H9A H 0.766285 0.380979 0.737904 0.108 Uiso 1 1 calc R U . . .
H9B H 0.845448 0.418039 0.715916 0.108 Uiso 1 1 calc R U . . .
H9C H 0.738831 0.474414 0.700063 0.108 Uiso 1 1 calc R U . . .
C19 C 0.5927(3) 0.7118(3) 0.7120(2) 0.0686(11) Uani 1 1 d . . . . .
H19 H 0.644747 0.725932 0.694651 0.082 Uiso 1 1 calc R U . . .
C024 C 0.2255(3) 0.7919(2) 0.7942(2) 0.0680(11) Uani 1 1 d . . . . .
H024 H 0.223076 0.808616 0.744482 0.082 Uiso 1 1 calc R U . . .
C025 C 0.7330(4) 0.8296(3) 0.8812(3) 0.0864(15) Uani 1 1 d D . . . .
C50 C 0.1000(4) 0.2213(3) 0.7845(2) 0.0756(13) Uani 1 1 d . . . . .
C13 C 0.9825(3) 0.3726(3) 0.9429(3) 0.0808(13) Uani 1 1 d . . . . .
H13A H 0.993218 0.321135 0.982493 0.121 Uiso 1 1 calc R U . . .
H13B H 0.989396 0.408750 0.960361 0.121 Uiso 1 1 calc R U . . .
H13C H 1.027675 0.366794 0.908511 0.121 Uiso 1 1 calc R U . . .
C49 C 0.2457(4) 0.1931(3) 0.7223(3) 0.0771(13) Uani 1 1 d . . . . .
C17 C 0.4300(3) 0.7344(3) 0.7008(2) 0.0746(12) Uani 1 1 d . . . . .
H17 H 0.370926 0.764307 0.675012 0.090 Uiso 1 1 calc R U . . .
C89 C 0.2783(5) 0.8046(4) 0.3832(4) 0.0977(17) Uani 1 1 d D . . . .
C02B C 0.1769(4) 0.8471(2) 0.8212(2) 0.0783(13) Uani 1 1 d . . . . .
C48 C 0.1918(5) 0.1752(3) 0.7813(3) 0.0889(16) Uani 1 1 d . . . . .
H48A H 0.191054 0.122517 0.791979 0.107 Uiso 1 1 calc R U . . .
H48B H 0.228355 0.168690 0.821663 0.107 Uiso 1 1 calc R U . . .
C4 C 0.4264(8) 0.5118(8) 0.7321(6) 0.079(3) Uani 0.624(14) 1 d D U P A 1
H4A H 0.476842 0.516213 0.753613 0.118 Uiso 0.624(14) 1 calc R U P A 1
H4B H 0.400983 0.475810 0.768632 0.118 Uiso 0.624(14) 1 calc R U P A 1
H4C H 0.377682 0.563798 0.709348 0.118 Uiso 0.624(14) 1 calc R U P A 1
C38 C 0.1386(4) 0.5300(4) 0.8937(4) 0.125(3) Uani 1 1 d . . . . .
H38A H 0.131279 0.479512 0.922166 0.187 Uiso 1 1 calc R U . . .
H38B H 0.143502 0.554164 0.924659 0.187 Uiso 1 1 calc R U . . .
H38C H 0.194845 0.521313 0.869067 0.187 Uiso 1 1 calc R U . . .
C18 C 0.5062(3) 0.7560(3) 0.6721(2) 0.0816(14) Uani 1 1 d . . . . .
C02G C 0.3929(5) 0.8927(4) 1.0707(5) 0.119(2) Uani 1 1 d D . . . .
C37 C -0.0333(4) 0.6000(5) 0.8796(3) 0.117(2) Uani 1 1 d . . . . .
H37A H -0.087831 0.633267 0.845410 0.175 Uiso 1 1 calc R U . . .
H37B H -0.027725 0.626726 0.908041 0.175 Uiso 1 1 calc R U . . .
H37C H -0.039849 0.549876 0.910585 0.175 Uiso 1 1 calc R U . . .
C47 C 0.0489(6) 0.1928(4) 0.8508(3) 0.129(3) Uani 1 1 d . . . . .
H47A H 0.041343 0.225621 0.876154 0.193 Uiso 1 1 calc R U . . .
H47B H 0.084968 0.137969 0.881734 0.193 Uiso 1 1 calc R U . . .
H47C H -0.012100 0.196763 0.836666 0.193 Uiso 1 1 calc R U . . .
C61 C 0.1174(6) 0.9343(3) 0.7705(3) 0.124(3) Uani 1 1 d D U . . .
C72 C 0.4982(5) 0.8251(5) 0.5971(4) 0.129(3) Uani 1 1 d D U . . .
C8 C 0.3459(5) 0.1384(4) 0.7250(4) 0.132(3) Uani 1 1 d . . . . .
H8A H 0.374344 0.111254 0.773742 0.198 Uiso 1 1 calc R U . . .
H8B H 0.381359 0.169551 0.694635 0.198 Uiso 1 1 calc R U . . .
H8C H 0.345716 0.099528 0.708464 0.198 Uiso 1 1 calc R U . . .
C6 C 0.5062(9) 0.5330(9) 0.6196(7) 0.095(3) Uani 0.624(14) 1 d D U P A 1
H6A H 0.458321 0.585006 0.594759 0.143 Uiso 0.624(14) 1 calc R U P A 1
H6B H 0.531790 0.510500 0.585858 0.143 Uiso 0.624(14) 1 calc R U P A 1
H6C H 0.555604 0.537957 0.641644 0.143 Uiso 0.624(14) 1 calc R U P A 1
C02N C 0.0646(6) 0.6648(4) 0.7953(4) 0.131(3) Uani 1 1 d . . . . .
H02A H 0.122740 0.656759 0.772708 0.197 Uiso 1 1 calc R U . . .
H02B H 0.065013 0.690311 0.826058 0.197 Uiso 1 1 calc R U . . .
H02C H 0.012521 0.698242 0.758879 0.197 Uiso 1 1 calc R U . . .
C78 C 0.133(2) 0.9893(16) 0.8059(17) 0.142(10) Uani 0.395(15) 1 d D U P B 1
H78A H 0.100486 1.044986 0.774847 0.213 Uiso 0.395(15) 1 calc R U P B 1
H78B H 0.198995 0.978866 0.811583 0.213 Uiso 0.395(15) 1 calc R U P B 1
H78C H 0.107854 0.976739 0.852113 0.213 Uiso 0.395(15) 1 calc R U P B 1
C81 C 0.3753(8) 0.7547(7) 0.4228(12) 0.149(6) Uani 0.75(2) 1 d D U P C 1
H81A H 0.369507 0.728954 0.473536 0.223 Uiso 0.75(2) 1 calc R U P C 1
H81B H 0.410886 0.788754 0.414807 0.223 Uiso 0.75(2) 1 calc R U P C 1
H81C H 0.407373 0.714713 0.405450 0.223 Uiso 0.75(2) 1 calc R U P C 1
C2 C 0.5437(7) 0.3940(7) 0.7202(7) 0.103(3) Uani 0.624(14) 1 d D U P A 1
H2A H 0.573218 0.370745 0.687663 0.154 Uiso 0.624(14) 1 calc R U P A 1
H2B H 0.515464 0.359469 0.755514 0.154 Uiso 0.624(14) 1 calc R U P A 1
H2C H 0.590359 0.400358 0.743852 0.154 Uiso 0.624(14) 1 calc R U P A 1
C83 C 0.2298(9) 0.8686(8) 0.4086(9) 0.126(5) Uani 0.75(2) 1 d D U P C 1
H83A H 0.165500 0.896273 0.387716 0.189 Uiso 0.75(2) 1 calc R U P C 1
H83B H 0.261868 0.906061 0.394125 0.189 Uiso 0.75(2) 1 calc R U P C 1
H83C H 0.230748 0.844661 0.460191 0.189 Uiso 0.75(2) 1 calc R U P C 1
C88 C 0.2847(14) 0.8430(12) 0.3011(6) 0.165(7) Uani 0.75(2) 1 d D U P C 1
H88A H 0.322874 0.802310 0.286107 0.248 Uiso 0.75(2) 1 calc R U P C 1
H88B H 0.312840 0.882822 0.289454 0.248 Uiso 0.75(2) 1 calc R U P C 1
H88C H 0.222512 0.867776 0.276629 0.248 Uiso 0.75(2) 1 calc R U P C 1
C74 C 0.6417(9) 0.8959(6) 0.8829(10) 0.118(5) Uani 0.553(13) 1 d D U P D 1
H74A H 0.593787 0.905608 0.848809 0.177 Uiso 0.553(13) 1 calc R U P D 1
H74B H 0.653871 0.944286 0.870481 0.177 Uiso 0.553(13) 1 calc R U P D 1
H74C H 0.620628 0.879110 0.930402 0.177 Uiso 0.553(13) 1 calc R U P D 1
C64 C 0.7590(14) 0.8582(8) 0.8035(7) 0.124(6) Uani 0.553(13) 1 d D U P D 1
H64A H 0.812033 0.816311 0.798680 0.186 Uiso 0.553(13) 1 calc R U P D 1
H64B H 0.775107 0.904808 0.790972 0.186 Uiso 0.553(13) 1 calc R U P D 1
H64C H 0.706155 0.871496 0.771785 0.186 Uiso 0.553(13) 1 calc R U P D 1
C52 C 0.3248(15) 0.9031(11) 1.1259(11) 0.168(7) Uani 0.622(14) 1 d D U P E 1
H52A H 0.355371 0.866858 1.173390 0.251 Uiso 0.622(14) 1 calc R U P E 1
H52B H 0.270869 0.891726 1.118663 0.251 Uiso 0.622(14) 1 calc R U P E 1
H52C H 0.304602 0.957335 1.120739 0.251 Uiso 0.622(14) 1 calc R U P E 1
C77 C 0.4860(10) 0.8981(8) 1.0857(12) 0.150(6) Uani 0.622(14) 1 d D U P E 1
H77A H 0.473951 0.947842 1.088867 0.225 Uiso 0.622(14) 1 calc R U P E 1
H77B H 0.525275 0.895693 1.047280 0.225 Uiso 0.622(14) 1 calc R U P E 1
H77C H 0.517517 0.854092 1.130397 0.225 Uiso 0.622(14) 1 calc R U P E 1
C65 C 0.0117(12) 0.9426(14) 0.7829(14) 0.167(10) Uani 0.395(15) 1 d D U P B 1
H65A H -0.002099 0.944057 0.828756 0.250 Uiso 0.395(15) 1 calc R U P B 1
H65B H 0.001641 0.897446 0.782083 0.250 Uiso 0.395(15) 1 calc R U P B 1
H65C H -0.029150 0.991199 0.745314 0.250 Uiso 0.395(15) 1 calc R U P B 1
C54 C 0.1209(19) 0.9534(11) 0.6964(7) 0.126(8) Uani 0.395(15) 1 d D U P B 1
H54A H 0.070913 1.003415 0.669619 0.188 Uiso 0.395(15) 1 calc R U P B 1
H54B H 0.113553 0.911748 0.687202 0.188 Uiso 0.395(15) 1 calc R U P B 1
H54C H 0.180680 0.958157 0.681911 0.188 Uiso 0.395(15) 1 calc R U P B 1
C60 C 0.8097(14) 0.8162(11) 0.9328(10) 0.155(8) Uani 0.553(13) 1 d D U P D 1
H60A H 0.793937 0.793067 0.981444 0.232 Uiso 0.553(13) 1 calc R U P D 1
H60B H 0.815214 0.866656 0.922975 0.232 Uiso 0.553(13) 1 calc R U P D 1
H60C H 0.868719 0.780487 0.926770 0.232 Uiso 0.553(13) 1 calc R U P D 1
C80 C 0.3537(14) 0.9622(6) 0.9953(8) 0.166(7) Uani 0.622(14) 1 d D U P E 1
H80A H 0.292566 0.964863 0.982818 0.249 Uiso 0.622(14) 1 calc R U P E 1
H80B H 0.395817 0.952853 0.960246 0.249 Uiso 0.622(14) 1 calc R U P E 1
H80C H 0.348212 1.011897 0.996132 0.249 Uiso 0.622(14) 1 calc R U P E 1
C73 C 0.7378(19) 0.8517(12) 0.9431(10) 0.139(7) Uani 0.447(13) 1 d D U P D 2
H73A H 0.675954 0.867707 0.959038 0.209 Uiso 0.447(13) 1 calc R U P D 2
H73B H 0.760642 0.895202 0.927116 0.209 Uiso 0.447(13) 1 calc R U P D 2
H73C H 0.779947 0.806043 0.982313 0.209 Uiso 0.447(13) 1 calc R U P D 2
C75 C 0.6672(16) 0.8934(10) 0.8173(12) 0.162(9) Uani 0.447(13) 1 d D U P D 2
H75A H 0.666144 0.872631 0.782746 0.243 Uiso 0.447(13) 1 calc R U P D 2
H75B H 0.688056 0.938100 0.795853 0.243 Uiso 0.447(13) 1 calc R U P D 2
H75C H 0.604830 0.910738 0.832095 0.243 Uiso 0.447(13) 1 calc R U P D 2
C76 C 0.8350(10) 0.8144(9) 0.8574(11) 0.111(6) Uani 0.447(13) 1 d D U P D 2
H76A H 0.879410 0.774456 0.897938 0.167 Uiso 0.447(13) 1 calc R U P D 2
H76B H 0.847275 0.863425 0.839231 0.167 Uiso 0.447(13) 1 calc R U P D 2
H76C H 0.841289 0.795909 0.820178 0.167 Uiso 0.447(13) 1 calc R U P D 2
C40 C 0.440(2) 0.8655(12) 1.1491(12) 0.153(10) Uani 0.378(14) 1 d D U P E 2
H40A H 0.422419 0.911124 1.160231 0.229 Uiso 0.378(14) 1 calc R U P E 2
H40B H 0.507776 0.843927 1.149586 0.229 Uiso 0.378(14) 1 calc R U P E 2
H40C H 0.419029 0.825293 1.184333 0.229 Uiso 0.378(14) 1 calc R U P E 2
C51 C 0.2907(11) 0.9428(12) 1.0696(17) 0.120(7) Uani 0.378(14) 1 d D U P E 2
H51A H 0.260840 0.910384 1.105681 0.180 Uiso 0.378(14) 1 calc R U P E 2
H51B H 0.258874 0.962888 1.023001 0.180 Uiso 0.378(14) 1 calc R U P E 2
H51C H 0.287568 0.987069 1.079615 0.180 Uiso 0.378(14) 1 calc R U P E 2
C79 C 0.449(2) 0.9347(15) 1.0176(18) 0.164(11) Uani 0.378(14) 1 d D U P E 2
H79A H 0.447529 0.980366 1.024785 0.247 Uiso 0.378(14) 1 calc R U P E 2
H79B H 0.423586 0.952294 0.969532 0.247 Uiso 0.378(14) 1 calc R U P E 2
H79C H 0.513752 0.898615 1.024333 0.247 Uiso 0.378(14) 1 calc R U P E 2
C56 C 0.0547(13) 0.9403(10) 0.7199(10) 0.162(7) Uani 0.605(15) 1 d D U P B 2
H56A H 0.005126 0.922821 0.744119 0.244 Uiso 0.605(15) 1 calc R U P B 2
H56B H 0.088121 0.907168 0.695996 0.244 Uiso 0.605(15) 1 calc R U P B 2
H56C H 0.028035 0.995152 0.685048 0.244 Uiso 0.605(15) 1 calc R U P B 2
C55 C 0.0870(12) 0.9907(9) 0.8020(8) 0.126(6) Uani 0.605(15) 1 d D U P B 2
H55A H 0.141168 0.992149 0.821782 0.189 Uiso 0.605(15) 1 calc R U P B 2
H55B H 0.047396 0.974618 0.839622 0.189 Uiso 0.605(15) 1 calc R U P B 2
H55C H 0.052140 1.043085 0.765645 0.189 Uiso 0.605(15) 1 calc R U P B 2
C62 C 0.1932(11) 0.9717(7) 0.7229(8) 0.156(6) Uani 0.605(15) 1 d D U P B 2
H62A H 0.159997 1.024179 0.686025 0.234 Uiso 0.605(15) 1 calc R U P B 2
H62B H 0.230208 0.937403 0.700927 0.234 Uiso 0.605(15) 1 calc R U P B 2
H62C H 0.234052 0.975390 0.753681 0.234 Uiso 0.605(15) 1 calc R U P B 2
C58 C -0.1244(13) 0.9693(7) 0.5067(7) 0.116(5) Uani 0.563(13) 1 d D U P F 1
H58A H -0.059520 0.957344 0.496211 0.175 Uiso 0.563(13) 1 calc R U P F 1
H58B H -0.143103 1.011749 0.522260 0.175 Uiso 0.563(13) 1 calc R U P F 1
H58C H -0.163413 0.985807 0.464184 0.175 Uiso 0.563(13) 1 calc R U P F 1
C57 C -0.0716(15) 0.8625(10) 0.6340(10) 0.155(8) Uani 0.563(13) 1 d D U P F 1
H57A H -0.075247 0.811725 0.666638 0.233 Uiso 0.563(13) 1 calc R U P F 1
H57B H -0.091966 0.899112 0.656308 0.233 Uiso 0.563(13) 1 calc R U P F 1
H57C H -0.007499 0.855266 0.622481 0.233 Uiso 0.563(13) 1 calc R U P F 1
C59 C -0.2389(11) 0.9258(8) 0.5870(10) 0.139(7) Uani 0.563(13) 1 d D . P F 1
H59A H -0.283495 0.944166 0.547048 0.208 Uiso 0.563(13) 1 calc R U P F 1
H59B H -0.247500 0.968884 0.600271 0.208 Uiso 0.563(13) 1 calc R U P F 1
H59C H -0.248713 0.881983 0.627230 0.208 Uiso 0.563(13) 1 calc R U P F 1
C25A C -0.0381(13) 0.9085(14) 0.5568(13) 0.132(7) Uani 0.437(13) 1 d D U P F 2
H25A H 0.008738 0.861722 0.591817 0.198 Uiso 0.437(13) 1 calc R U P F 2
H25B H -0.043855 0.954626 0.564557 0.198 Uiso 0.437(13) 1 calc R U P F 2
H25C H -0.019514 0.916247 0.509221 0.198 Uiso 0.437(13) 1 calc R U P F 2
C26A C -0.2102(17) 0.9700(8) 0.5133(11) 0.144(8) Uani 0.437(13) 1 d D U P F 2
H26A H -0.190316 0.984060 0.465409 0.215 Uiso 0.437(13) 1 calc R U P F 2
H26B H -0.220822 1.013473 0.526540 0.215 Uiso 0.437(13) 1 calc R U P F 2
H26C H -0.267608 0.959798 0.514871 0.215 Uiso 0.437(13) 1 calc R U P F 2
C27A C -0.1509(18) 0.8750(9) 0.6420(7) 0.113(7) Uani 0.437(13) 1 d D . P F 2
H27A H -0.208426 0.864222 0.651494 0.169 Uiso 0.437(13) 1 calc R U P F 2
H27B H -0.155528 0.918777 0.653224 0.169 Uiso 0.437(13) 1 calc R U P F 2
H27C H -0.098929 0.828111 0.671224 0.169 Uiso 0.437(13) 1 calc R U P F 2
C53 C 0.4173(14) 0.8392(12) 0.5476(7) 0.116(6) Uani 0.466(16) 1 d D U P G 1
H53A H 0.412765 0.883752 0.502127 0.174 Uiso 0.466(16) 1 calc R U P G 1
H53B H 0.359084 0.850706 0.569520 0.174 Uiso 0.466(16) 1 calc R U P G 1
H53C H 0.429097 0.791943 0.539895 0.174 Uiso 0.466(16) 1 calc R U P G 1
C69 C 0.5821(11) 0.8420(14) 0.5736(10) 0.150(9) Uani 0.466(16) 1 d D U P G 1
H69A H 0.630888 0.794520 0.574243 0.225 Uiso 0.466(16) 1 calc R U P G 1
H69B H 0.602550 0.858975 0.605435 0.225 Uiso 0.466(16) 1 calc R U P G 1
H69C H 0.569099 0.883933 0.525528 0.225 Uiso 0.466(16) 1 calc R U P G 1
C71 C 0.449(2) 0.8968(14) 0.6178(14) 0.220(13) Uani 0.466(16) 1 d D U P G 1
H71A H 0.431984 0.946395 0.574996 0.330 Uiso 0.466(16) 1 calc R U P G 1
H71B H 0.490797 0.896703 0.650366 0.330 Uiso 0.466(16) 1 calc R U P G 1
H71C H 0.392534 0.891544 0.640580 0.330 Uiso 0.466(16) 1 calc R U P G 1
C63 C 0.4003(11) 0.8777(11) 0.5683(10) 0.146(8) Uani 0.534(16) 1 d D U P G 2
H63A H 0.399377 0.915172 0.519466 0.219 Uiso 0.534(16) 1 calc R U P G 2
H63B H 0.372970 0.906508 0.597158 0.219 Uiso 0.534(16) 1 calc R U P G 2
H63C H 0.364425 0.845855 0.569506 0.219 Uiso 0.534(16) 1 calc R U P G 2
C70 C 0.5333(15) 0.8821(10) 0.6023(11) 0.172(9) Uani 0.534(16) 1 d D U P G 2
H70A H 0.524598 0.926142 0.555780 0.258 Uiso 0.534(16) 1 calc R U P G 2
H70B H 0.599264 0.856177 0.618672 0.258 Uiso 0.534(16) 1 calc R U P G 2
H70C H 0.499215 0.901690 0.635916 0.258 Uiso 0.534(16) 1 calc R U P G 2
C68 C 0.5557(15) 0.7832(12) 0.5468(7) 0.180(9) Uani 0.534(16) 1 d D U P G 2
H68A H 0.525732 0.749683 0.542477 0.270 Uiso 0.534(16) 1 calc R U P G 2
H68B H 0.619353 0.751132 0.567971 0.270 Uiso 0.534(16) 1 calc R U P G 2
H68C H 0.556204 0.823793 0.499874 0.270 Uiso 0.534(16) 1 calc R U P G 2
C66 C 0.4503(5) 0.7921(4) 0.8659(4) 0.126(2) Uani 1 1 d D U . . .
H66A H 0.401091 0.779488 0.852461 0.189 Uiso 1 1 calc R U . . .
H66B H 0.465703 0.763807 0.917149 0.189 Uiso 1 1 calc R U . . .
H66C H 0.505333 0.776352 0.841878 0.189 Uiso 1 1 calc R U . . .
C67 C 0.4195(11) 0.8749(6) 0.8458(10) 0.249(6) Uani 1 1 d D U . . .
N3 N 0.3841(13) 0.9379(8) 0.8391(12) 0.374(8) Uani 1 1 d . U . . .
C86 C 0.232(3) 0.8889(16) 0.321(2) 0.134(14) Uani 0.25(2) 1 d D U P C 2
H86A H 0.213432 0.883780 0.280360 0.201 Uiso 0.25(2) 1 calc R U P C 2
H86B H 0.276994 0.915618 0.307791 0.201 Uiso 0.25(2) 1 calc R U P C 2
H86C H 0.177885 0.919616 0.336863 0.201 Uiso 0.25(2) 1 calc R U P C 2
C82 C 0.268(4) 0.825(3) 0.448(2) 0.154(16) Uani 0.25(2) 1 d D U P C 2
H82A H 0.204619 0.834441 0.461627 0.232 Uiso 0.25(2) 1 d R U P C 2
H82B H 0.283379 0.871561 0.435767 0.232 Uiso 0.25(2) 1 d R U P C 2
H82C H 0.311039 0.780071 0.487067 0.232 Uiso 0.25(2) 1 d R U P C 2
C87 C 0.3781(15) 0.7683(19) 0.372(3) 0.117(11) Uani 0.25(2) 1 d D U P C 2
H87A H 0.408614 0.719452 0.414230 0.175 Uiso 0.25(2) 1 d R U P C 2
H87B H 0.409384 0.805362 0.364800 0.175 Uiso 0.25(2) 1 d R U P C 2
H87C H 0.381374 0.756992 0.331040 0.175 Uiso 0.25(2) 1 d R U P C 2
C84 C 0.1357(6) 0.6540(5) 0.5980(4) 0.133(3) Uani 1 1 d . . . . .
H84A H 0.140383 0.655988 0.550325 0.199 Uiso 1 1 calc R U . . .
H84B H 0.070499 0.669044 0.607726 0.199 Uiso 1 1 calc R U . . .
H84C H 0.170252 0.600483 0.632591 0.199 Uiso 1 1 calc R U . . .
C85 C 0.1739(9) 0.7081(9) 0.6027(5) 0.177(5) Uani 1 1 d . . . . .
N1 N 0.2000(11) 0.7554(10) 0.6077(7) 0.283(8) Uani 1 1 d . . . . .
C5 C 0.4705(17) 0.5608(12) 0.6232(12) 0.097(6) Uani 0.376(14) 1 d D U P A 2
H5A H 0.526731 0.565102 0.636567 0.146 Uiso 0.376(14) 1 calc R U P A 2
H5B H 0.416186 0.603669 0.625070 0.146 Uiso 0.376(14) 1 calc R U P A 2
H5C H 0.472584 0.564051 0.575151 0.146 Uiso 0.376(14) 1 calc R U P A 2
C3 C 0.4619(13) 0.4733(15) 0.7502(8) 0.084(4) Uani 0.376(14) 1 d D U P A 2
H3A H 0.511054 0.488427 0.760025 0.126 Uiso 0.376(14) 1 calc R U P A 2
H3B H 0.471512 0.418909 0.783557 0.126 Uiso 0.376(14) 1 calc R U P A 2
H3C H 0.401722 0.508287 0.755417 0.126 Uiso 0.376(14) 1 calc R U P A 2
C1 C 0.5557(9) 0.4160(12) 0.6682(13) 0.101(4) Uani 0.376(14) 1 d D U P A 2
H1A H 0.562050 0.427711 0.618126 0.151 Uiso 0.376(14) 1 calc R U P A 2
H1B H 0.552044 0.363568 0.693232 0.151 Uiso 0.376(14) 1 calc R U P A 2
H1C H 0.609490 0.417309 0.688626 0.151 Uiso 0.376(14) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Zr01 S003 2.8778(8) . ?
Zr01 S007 2.8862(9) 2_667 ?
Zr01 Na0C 3.5030(13) 2_667 ?
Zr01 Na0C 3.5375(14) . ?
Zr01 O00D 2.130(2) 2_667 ?
Zr01 O00F 2.135(2) . ?
Zr01 O00G 2.151(2) . ?
Zr01 O00H 2.139(2) . ?
Zr01 O00I 2.154(2) 2_667 ?
Zr01 O00L 2.157(2) . ?
Zr02 S004 2.8826(8) . ?
Zr02 S00A 2.8775(9) 2_566 ?
Zr02 Na0B 3.5131(13) 2_566 ?
Zr02 Na0B 3.5160(14) . ?
Zr02 O00E 2.145(2) . ?
Zr02 O00J 2.118(2) . ?
Zr02 O00K 2.134(2) 2_566 ?
Zr02 O00M 2.155(2) 2_566 ?
Zr02 O52 2.146(3) . ?
Zr02 O51 2.151(2) . ?
S003 C011 1.775(3) . ?
S003 C14 1.779(4) . ?
S004 C45 1.775(4) . ?
S004 C22 1.776(4) . ?
S005 Na0B 2.7642(15) . ?
S005 C41 1.792(3) . ?
S005 C33 1.784(4) . ?
S006 Na0B 2.7351(16) 2_566 ?
S006 C26 1.785(4) . ?
S006 C25 1.787(3) . ?
S007 C01F 1.771(4) . ?
S007 C01K 1.769(4) . ?
S008 Na0C 2.7519(15) 2_667 ?
S008 C00W 1.784(3) . ?
S008 C013 1.788(4) . ?
S009 Na0C 2.7316(16) . ?
S009 C00Z 1.786(4) . ?
S009 C16 1.790(4) . ?
S00A C29 1.772(4) . ?
S00A C01H 1.775(4) . ?
Na0B Na0B 4.075(3) 2_566 ?
Na0B O00E 2.357(3) . ?
Na0B O00J 2.363(2) 2_566 ?
Na0B O00K 2.357(3) 2_566 ?
Na0B O00M 2.322(3) . ?
Na0C Na0C 4.094(3) 2_667 ?
Na0C O00D 2.344(3) . ?
Na0C O00F 2.352(2) 2_667 ?
Na0C O00H 2.351(2) . ?
Na0C O00I 2.349(3) 2_667 ?
O00D C00T 1.318(4) . ?
O00E C46 1.331(4) . ?
O00F C00Q 1.324(4) . ?
O00G C10 1.279(4) . ?
O00H C15 1.321(4) . ?
O00I C015 1.315(4) . ?
O00J C23 1.327(4) . ?
O00K C30 1.321(4) . ?
O00L C12 1.275(4) . ?
O00M C32 1.324(4) . ?
O52 C49 1.269(5) . ?
O51 C50 1.271(5) . ?
C45 C46 1.403(5) . ?
C45 C44 1.391(4) . ?
C00Q C00W 1.414(4) . ?
C00Q C011 1.402(5) . ?
C46 C41 1.412(5) . ?
C41 C42 1.388(4) . ?
C00T C00Z 1.403(5) . ?
C00T C01F 1.411(5) . ?
C44 H44 0.9300 . ?
C44 C43 1.387(5) . ?
C43 C42 1.401(5) . ?
C43 C39 1.539(5) . ?
C00W C01N 1.385(5) . ?
C20 C24 1.392(5) . ?
C20 C21 1.388(5) . ?
C20 C7 1.533(5) . ?
C30 C29 1.404(5) . ?
C30 C26 1.412(5) . ?
C00Z C024 1.400(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.388(5) . ?
C011 C01O 1.383(5) . ?
C42 H42 0.9300 . ?
C013 C015 1.417(5) . ?
C013 C01W 1.387(5) . ?
C32 C33 1.422(5) . ?
C32 C01H 1.400(5) . ?
C015 C01K 1.416(5) . ?
C29 C28 1.385(5) . ?
C26 C27 1.399(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(5) . ?
C14 C15 1.412(5) . ?
C14 C19 1.376(5) . ?
C15 C16 1.410(5) . ?
C33 C34 1.387(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.386(5) . ?
C11 C10 1.386(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(6) . ?
C12 C13 1.499(5) . ?
C01F C020 1.386(5) . ?
C22 C23 1.411(4) . ?
C01H C36 1.383(5) . ?
C25 C23 1.405(5) . ?
C01K C01X 1.371(5) . ?
C7 C4 1.520(8) . ?
C7 C6 1.481(11) . ?
C7 C2 1.597(10) . ?
C7 C5 1.539(14) . ?
C7 C3 1.474(13) . ?
C7 C1 1.558(13) . ?
C28 H28 0.9300 . ?
C28 C31 1.378(7) . ?
C01N H01N 0.9300 . ?
C01N C01U 1.386(6) . ?
C01O H01O 0.9300 . ?
C01O C01U 1.386(5) . ?
C16 C17 1.387(5) . ?
C01Q C01W 1.389(7) . ?
C01Q C01X 1.378(7) . ?
C01Q C02G 1.541(6) . ?
C39 C38 1.498(7) . ?
C39 C37 1.521(7) . ?
C39 C02N 1.513(8) . ?
C36 H36 0.9300 . ?
C36 C35 1.387(6) . ?
C35 C021 1.538(5) . ?
C01U C025 1.537(5) . ?
C10 C9 1.503(5) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C31 C27 1.390(6) . ?
C31 C89 1.546(6) . ?
C27 H27 0.9300 . ?
C020 H020 0.9300 . ?
C020 C02B 1.392(6) . ?
C021 C58 1.483(11) . ?
C021 C57 1.533(14) . ?
C021 C59 1.576(13) . ?
C021 C25A 1.566(14) . ?
C021 C26A 1.488(14) . ?
C021 C27A 1.482(12) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C19 H19 0.9300 . ?
C19 C18 1.379(6) . ?
C024 H024 0.9300 . ?
C024 C02B 1.381(6) . ?
C025 C74 1.540(11) . ?
C025 C64 1.525(11) . ?
C025 C60 1.512(13) . ?
C025 C73 1.521(15) . ?
C025 C75 1.487(16) . ?
C025 C76 1.554(13) . ?
C50 C48 1.382(8) . ?
C50 C47 1.510(7) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C49 C48 1.400(8) . ?
C49 C8 1.509(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.383(6) . ?
C89 C81 1.509(12) . ?
C89 C83 1.496(10) . ?
C89 C88 1.541(12) . ?
C89 C86 1.545(19) . ?
C89 C82 1.519(19) . ?
C89 C87 1.474(18) . ?
C02B C61 1.542(6) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C18 C72 1.543(7) . ?
C02G C52 1.507(13) . ?
C02G C77 1.522(14) . ?
C02G C80 1.547(15) . ?
C02G C40 1.603(17) . ?
C02G C51 1.511(15) . ?
C02G C79 1.491(19) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C61 C78 1.62(2) . ?
C61 C65 1.571(18) . ?
C61 C54 1.405(15) . ?
C61 C56 1.401(13) . ?
C61 C55 1.434(14) . ?
C61 C62 1.631(16) . ?
C72 C53 1.528(16) . ?
C72 C69 1.431(14) . ?
C72 C71 1.56(2) . ?
C72 C63 1.469(16) . ?
C72 C70 1.445(15) . ?
C72 C68 1.606(17) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C02N H02A 0.9600 . ?
C02N H02B 0.9600 . ?
C02N H02C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C88 H88A 0.9600 . ?
C88 H88B 0.9600 . ?
C88 H88C 0.9600 . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C66 C67 1.400(8) . ?
C67 N3 1.112(17) . ?
C86 H86A 0.9600 . ?
C86 H86B 0.9600 . ?
C86 H86C 0.9600 . ?
C82 H82A 0.9599 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9599 . ?
C87 H87A 0.9600 . ?
C87 H87B 0.9602 . ?
C87 H87C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C84 C85 1.421(14) . ?
C85 N1 1.177(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S003 Zr01 S007 128.84(3) . 2_667 ?
S003 Zr01 Na0C 110.83(3) . 2_667 ?
S003 Zr01 Na0C 110.49(3) . . ?
S007 Zr01 Na0C 110.10(3) 2_667 . ?
S007 Zr01 Na0C 110.83(3) 2_667 2_667 ?
Na0C Zr01 Na0C 71.11(4) 2_667 . ?
O00D Zr01 S003 138.87(7) 2_667 . ?
O00D Zr01 S007 70.41(6) 2_667 2_667 ?
O00D Zr01 Na0C 89.23(7) 2_667 . ?
O00D Zr01 Na0C 40.70(6) 2_667 2_667 ?
O00D Zr01 O00F 73.51(8) 2_667 . ?
O00D Zr01 O00G 141.50(9) 2_667 . ?
O00D Zr01 O00H 122.43(9) 2_667 . ?
O00D Zr01 O00I 80.29(9) 2_667 2_667 ?
O00D Zr01 O00L 86.10(9) 2_667 . ?
O00F Zr01 S003 70.44(6) . . ?
O00F Zr01 S007 137.29(6) . 2_667 ?
O00F Zr01 Na0C 91.28(7) . . ?
O00F Zr01 Na0C 40.96(6) . 2_667 ?
O00F Zr01 O00G 140.53(8) . . ?
O00F Zr01 O00H 81.02(9) . . ?
O00F Zr01 O00I 124.89(8) . 2_667 ?
O00F Zr01 O00L 86.15(9) . . ?
O00G Zr01 S003 70.12(6) . . ?
O00G Zr01 S007 71.09(6) . 2_667 ?
O00G Zr01 Na0C 103.71(6) . . ?
O00G Zr01 Na0C 174.80(6) . 2_667 ?
O00G Zr01 O00I 86.65(8) . 2_667 ?
O00G Zr01 O00L 80.82(8) . . ?
O00H Zr01 S003 70.44(6) . . ?
O00H Zr01 S007 138.46(6) . 2_667 ?
O00H Zr01 Na0C 40.18(6) . . ?
O00H Zr01 Na0C 88.21(6) . 2_667 ?
O00H Zr01 O00G 87.35(9) . . ?
O00H Zr01 O00I 73.61(8) . 2_667 ?
O00H Zr01 O00L 142.93(9) . . ?
O00I Zr01 S003 137.59(6) 2_667 . ?
O00I Zr01 S007 70.16(6) 2_667 2_667 ?
O00I Zr01 Na0C 40.22(6) 2_667 . ?
O00I Zr01 Na0C 89.50(6) 2_667 2_667 ?
O00I Zr01 O00L 139.66(9) 2_667 . ?
O00L Zr01 S003 72.50(7) . . ?
O00L Zr01 S007 69.50(7) . 2_667 ?
O00L Zr01 Na0C 175.15(6) . . ?
O00L Zr01 Na0C 104.37(6) . 2_667 ?
S004 Zr02 Na0B 110.43(3) . . ?
S004 Zr02 Na0B 111.31(3) . 2_566 ?
S00A Zr02 S004 128.83(3) 2_566 . ?
S00A Zr02 Na0B 109.75(3) 2_566 2_566 ?
S00A Zr02 Na0B 110.92(3) 2_566 . ?
Na0B Zr02 Na0B 70.87(4) 2_566 . ?
O00E Zr02 S004 70.19(6) . . ?
O00E Zr02 S00A 136.84(7) . 2_566 ?
O00E Zr02 Na0B 91.74(6) . 2_566 ?
O00E Zr02 Na0B 40.87(6) . . ?
O00E Zr02 O00M 125.29(8) . 2_566 ?
O00E Zr02 O52 141.08(9) . . ?
O00E Zr02 O51 86.15(9) . . ?
O00J Zr02 S004 70.56(6) . . ?
O00J Zr02 S00A 138.52(7) . 2_566 ?
O00J Zr02 Na0B 88.34(7) . . ?
O00J Zr02 Na0B 40.92(6) . 2_566 ?
O00J Zr02 O00E 81.53(9) . . ?
O00J Zr02 O00K 122.99(9) . 2_566 ?
O00J Zr02 O00M 73.84(8) . 2_566 ?
O00J Zr02 O52 86.02(10) . . ?
O00J Zr02 O51 141.31(9) . . ?
O00K Zr02 S004 137.93(6) 2_566 . ?
O00K Zr02 S00A 70.47(6) 2_566 2_566 ?
O00K Zr02 Na0B 40.79(6) 2_566 . ?
O00K Zr02 Na0B 89.22(6) 2_566 2_566 ?
O00K Zr02 O00E 72.99(9) 2_566 . ?
O00K Zr02 O00M 80.85(9) 2_566 2_566 ?
O00K Zr02 O52 141.98(10) 2_566 . ?
O00K Zr02 O51 87.32(10) 2_566 . ?
O00M Zr02 S004 138.08(7) 2_566 . ?
O00M Zr02 S00A 70.06(6) 2_566 2_566 ?
O00M Zr02 Na0B 89.68(7) 2_566 . ?
O00M Zr02 Na0B 40.03(6) 2_566 2_566 ?
O52 Zr02 S004 70.90(7) . . ?
O52 Zr02 S00A 71.53(8) . 2_566 ?
O52 Zr02 Na0B 102.53(8) . 2_566 ?
O52 Zr02 Na0B 173.36(8) . . ?
O52 Zr02 O00M 85.38(10) . 2_566 ?
O52 Zr02 O51 80.94(11) . . ?
O51 Zr02 S004 70.75(7) . . ?
O51 Zr02 S00A 70.12(7) . 2_566 ?
O51 Zr02 Na0B 176.36(8) . 2_566 ?
O51 Zr02 Na0B 105.68(8) . . ?
O51 Zr02 O00M 140.15(9) . 2_566 ?
C011 S003 Zr01 96.61(11) . . ?
C011 S003 C14 100.61(16) . . ?
C14 S003 Zr01 95.32(12) . . ?
C45 S004 Zr02 96.79(11) . . ?
C45 S004 C22 100.38(16) . . ?
C22 S004 Zr02 95.90(11) . . ?
C41 S005 Na0B 97.80(11) . . ?
C33 S005 Na0B 96.99(11) . . ?
C33 S005 C41 101.59(15) . . ?
C26 S006 Na0B 98.73(12) . 2_566 ?
C26 S006 C25 102.48(16) . . ?
C25 S006 Na0B 98.76(12) . 2_566 ?
C01F S007 Zr01 95.86(12) . 2_667 ?
C01K S007 Zr01 96.31(12) . 2_667 ?
C01K S007 C01F 102.10(17) . . ?
C00W S008 Na0C 98.10(11) . 2_667 ?
C00W S008 C013 101.63(17) . . ?
C013 S008 Na0C 97.58(12) . 2_667 ?
C00Z S009 Na0C 98.01(12) . . ?
C00Z S009 C16 103.40(18) . . ?
C16 S009 Na0C 97.81(12) . . ?
C29 S00A Zr02 95.95(12) . 2_566 ?
C29 S00A C01H 101.07(17) . . ?
C01H S00A Zr02 96.91(12) . 2_566 ?
Zr02 Na0B Zr02 109.13(4) 2_566 . ?
Zr02 Na0B Na0B 54.60(3) 2_566 2_566 ?
Zr02 Na0B Na0B 54.53(3) . 2_566 ?
S005 Na0B Zr02 110.91(4) . 2_566 ?
S005 Na0B Zr02 110.10(4) . . ?
S005 Na0B Na0B 127.17(6) . 2_566 ?
S006 Na0B Zr02 109.64(4) 2_566 . ?
S006 Na0B Zr02 109.31(4) 2_566 2_566 ?
S006 Na0B S005 107.72(5) 2_566 . ?
S006 Na0B Na0B 125.11(5) 2_566 2_566 ?
O00E Na0B Zr02 121.10(8) . 2_566 ?
O00E Na0B Zr02 36.53(6) . . ?
O00E Na0B S005 73.71(6) . . ?
O00E Na0B S006 125.44(8) . 2_566 ?
O00E Na0B Na0B 75.64(7) . 2_566 ?
O00E Na0B O00J 148.15(11) . 2_566 ?
O00J Na0B Zr02 117.48(8) 2_566 . ?
O00J Na0B Zr02 35.95(6) 2_566 2_566 ?
O00J Na0B S005 128.71(8) 2_566 . ?
O00J Na0B S006 73.79(7) 2_566 2_566 ?
O00J Na0B Na0B 72.55(7) 2_566 2_566 ?
O00K Na0B Zr02 118.47(7) 2_566 2_566 ?
O00K Na0B Zr02 36.27(6) 2_566 . ?
O00K Na0B S005 126.97(7) 2_566 . ?
O00K Na0B S006 73.65(7) 2_566 2_566 ?
O00K Na0B Na0B 73.46(7) 2_566 2_566 ?
O00K Na0B O00E 65.34(8) 2_566 . ?
O00K Na0B O00J 103.18(9) 2_566 2_566 ?
O00M Na0B Zr02 36.64(5) . 2_566 ?
O00M Na0B Zr02 119.39(8) . . ?
O00M Na0B S005 74.56(6) . . ?
O00M Na0B S006 126.77(8) . 2_566 ?
O00M Na0B Na0B 74.44(7) . 2_566 ?
O00M Na0B O00E 106.63(9) . . ?
O00M Na0B O00J 66.44(8) . 2_566 ?
O00M Na0B O00K 147.90(11) . 2_566 ?
Zr01 Na0C Zr01 108.89(4) 2_667 . ?
Zr01 Na0C Na0C 54.84(3) 2_667 2_667 ?
Zr01 Na0C Na0C 54.05(3) . 2_667 ?
S008 Na0C Zr01 110.29(4) 2_667 . ?
S008 Na0C Zr01 109.86(4) 2_667 2_667 ?
S008 Na0C Na0C 126.17(6) 2_667 2_667 ?
S009 Na0C Zr01 110.19(4) . . ?
S009 Na0C Zr01 109.99(4) . 2_667 ?
S009 Na0C S008 107.62(5) . 2_667 ?
S009 Na0C Na0C 126.20(6) . 2_667 ?
O00D Na0C Zr01 118.13(8) . . ?
O00D Na0C Zr01 36.34(6) . 2_667 ?
O00D Na0C S008 127.54(8) . 2_667 ?
O00D Na0C S009 74.04(7) . . ?
O00D Na0C Na0C 73.63(7) . 2_667 ?
O00D Na0C O00F 65.82(8) . 2_667 ?
O00D Na0C O00H 102.92(9) . . ?
O00D Na0C O00I 147.02(10) . 2_667 ?
O00F Na0C Zr01 36.51(5) 2_667 2_667 ?
O00F Na0C Zr01 120.15(7) 2_667 . ?
O00F Na0C S008 73.49(6) 2_667 2_667 ?
O00F Na0C S009 125.80(8) 2_667 . ?
O00F Na0C Na0C 75.30(7) 2_667 2_667 ?
O00H Na0C Zr01 117.30(7) . 2_667 ?
O00H Na0C Zr01 35.96(6) . . ?
O00H Na0C S008 128.66(8) . 2_667 ?
O00H Na0C S009 74.73(7) . . ?
O00H Na0C Na0C 72.12(7) . 2_667 ?
O00H Na0C O00F 147.39(10) . 2_667 ?
O00I Na0C Zr01 36.31(6) 2_667 . ?
O00I Na0C Zr01 118.66(7) 2_667 2_667 ?
O00I Na0C S008 74.27(7) 2_667 2_667 ?
O00I Na0C S009 127.39(8) 2_667 . ?
O00I Na0C Na0C 73.39(7) 2_667 2_667 ?
O00I Na0C O00F 105.57(9) 2_667 2_667 ?
O00I Na0C O00H 66.37(8) 2_667 . ?
Zr01 O00D Na0C 102.96(9) 2_667 . ?
C00T O00D Zr01 133.5(2) . 2_667 ?
C00T O00D Na0C 123.5(2) . . ?
Zr02 O00E Na0B 102.60(9) . . ?
C46 O00E Zr02 133.6(2) . . ?
C46 O00E Na0B 123.6(2) . . ?
Zr01 O00F Na0C 102.52(9) . 2_667 ?
C00Q O00F Zr01 133.60(19) . . ?
C00Q O00F Na0C 123.48(19) . 2_667 ?
C10 O00G Zr01 131.9(2) . . ?
Zr01 O00H Na0C 103.86(9) . . ?
C15 O00H Zr01 132.6(2) . . ?
C15 O00H Na0C 122.6(2) . . ?
Zr01 O00I Na0C 103.47(9) 2_667 2_667 ?
C015 O00I Zr01 132.8(2) . 2_667 ?
C015 O00I Na0C 123.6(2) . 2_667 ?
Zr02 O00J Na0B 103.13(9) . 2_566 ?
C23 O00J Zr02 133.2(2) . . ?
C23 O00J Na0B 123.37(19) . 2_566 ?
Zr02 O00K Na0B 102.94(9) 2_566 2_566 ?
C30 O00K Zr02 133.0(2) . 2_566 ?
C30 O00K Na0B 124.0(2) . 2_566 ?
C12 O00L Zr01 132.1(2) . . ?
Zr02 O00M Na0B 103.33(9) 2_566 . ?
C32 O00M Zr02 133.1(2) . 2_566 ?
C32 O00M Na0B 123.6(2) . . ?
C49 O52 Zr02 132.8(3) . . ?
C50 O51 Zr02 132.2(3) . . ?
C46 C45 S004 117.6(2) . . ?
C44 C45 S004 119.7(3) . . ?
C44 C45 C46 122.7(3) . . ?
O00F C00Q C00W 122.6(3) . . ?
O00F C00Q C011 121.7(3) . . ?
C011 C00Q C00W 115.7(3) . . ?
O00E C46 C45 121.4(3) . . ?
O00E C46 C41 122.5(3) . . ?
C45 C46 C41 116.0(3) . . ?
C46 C41 S005 121.4(2) . . ?
C42 C41 S005 118.3(3) . . ?
C42 C41 C46 120.3(3) . . ?
O00D C00T C00Z 123.0(3) . . ?
O00D C00T C01F 121.2(3) . . ?
C00Z C00T C01F 115.8(3) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 C45 121.4(3) . . ?
C43 C44 H44 119.3 . . ?
C44 C43 C42 116.1(3) . . ?
C44 C43 C39 123.2(3) . . ?
C42 C43 C39 120.6(3) . . ?
C00Q C00W S008 120.8(2) . . ?
C01N C00W S008 118.7(3) . . ?
C01N C00W C00Q 120.4(3) . . ?
C24 C20 C7 122.2(3) . . ?
C21 C20 C24 116.2(3) . . ?
C21 C20 C7 121.5(3) . . ?
O00K C30 C29 121.4(3) . . ?
O00K C30 C26 122.5(3) . . ?
C29 C30 C26 116.1(3) . . ?
C00T C00Z S009 121.1(3) . . ?
C024 C00Z S009 118.0(3) . . ?
C024 C00Z C00T 120.9(3) . . ?
C20 C24 H24 118.5 . . ?
C25 C24 C20 123.0(3) . . ?
C25 C24 H24 118.5 . . ?
C00Q C011 S003 117.6(2) . . ?
C01O C011 S003 119.9(3) . . ?
C01O C011 C00Q 122.5(3) . . ?
C41 C42 C43 123.3(3) . . ?
C41 C42 H42 118.3 . . ?
C43 C42 H42 118.3 . . ?
C015 C013 S008 121.5(3) . . ?
C01W C013 S008 118.2(3) . . ?
C01W C013 C015 120.3(4) . . ?
O00M C32 C33 122.9(3) . . ?
O00M C32 C01H 121.8(3) . . ?
C01H C32 C33 115.3(3) . . ?
O00I C015 C013 123.0(3) . . ?
O00I C015 C01K 121.6(3) . . ?
C01K C015 C013 115.4(3) . . ?
C30 C29 S00A 117.8(3) . . ?
C28 C29 S00A 119.9(3) . . ?
C28 C29 C30 122.3(4) . . ?
C30 C26 S006 120.9(3) . . ?
C27 C26 S006 118.7(3) . . ?
C27 C26 C30 120.4(4) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C15 C14 S003 118.0(3) . . ?
C19 C14 S003 119.4(3) . . ?
C19 C14 C15 122.6(3) . . ?
O00H C15 C14 120.7(3) . . ?
O00H C15 C16 123.6(3) . . ?
C16 C15 C14 115.7(3) . . ?
C32 C33 S005 121.5(3) . . ?
C34 C33 S005 118.2(3) . . ?
C34 C33 C32 120.3(3) . . ?
H11A C11 H11B 106.3 . . ?
C12 C11 H11A 106.1 . . ?
C12 C11 H11B 106.1 . . ?
C10 C11 H11A 106.1 . . ?
C10 C11 H11B 106.1 . . ?
C10 C11 C12 125.0(3) . . ?
C33 C34 H34 118.2 . . ?
C35 C34 C33 123.5(3) . . ?
C35 C34 H34 118.2 . . ?
O00L C12 C11 124.7(3) . . ?
O00L C12 C13 115.8(3) . . ?
C11 C12 C13 119.4(3) . . ?
C00T C01F S007 118.0(3) . . ?
C020 C01F S007 119.5(3) . . ?
C020 C01F C00T 122.5(3) . . ?
C21 C22 S004 119.8(2) . . ?
C21 C22 C23 122.8(3) . . ?
C23 C22 S004 117.4(3) . . ?
C32 C01H S00A 117.4(3) . . ?
C36 C01H S00A 119.4(3) . . ?
C36 C01H C32 123.2(3) . . ?
C24 C25 S006 118.2(3) . . ?
C24 C25 C23 120.9(3) . . ?
C23 C25 S006 120.8(2) . . ?
O00J C23 C22 121.5(3) . . ?
O00J C23 C25 123.1(3) . . ?
C25 C23 C22 115.4(3) . . ?
C015 C01K S007 117.5(3) . . ?
C01X C01K S007 120.0(3) . . ?
C01X C01K C015 122.5(4) . . ?
C20 C7 C2 108.8(5) . . ?
C20 C7 C5 109.3(9) . . ?
C20 C7 C1 105.0(7) . . ?
C4 C7 C20 107.2(5) . . ?
C4 C7 C2 104.5(6) . . ?
C6 C7 C20 114.9(7) . . ?
C6 C7 C4 110.8(8) . . ?
C6 C7 C2 110.1(7) . . ?
C5 C7 C1 104.3(11) . . ?
C3 C7 C20 116.5(8) . . ?
C3 C7 C5 110.2(14) . . ?
C3 C7 C1 110.8(10) . . ?
C29 C28 H28 119.1 . . ?
C31 C28 C29 121.7(4) . . ?
C31 C28 H28 119.1 . . ?
C00W C01N H01N 118.3 . . ?
C00W C01N C01U 123.4(3) . . ?
C01U C01N H01N 118.3 . . ?
C011 C01O H01O 119.2 . . ?
C011 C01O C01U 121.7(3) . . ?
C01U C01O H01O 119.2 . . ?
C15 C16 S009 121.2(3) . . ?
C17 C16 S009 118.1(3) . . ?
C17 C16 C15 120.6(3) . . ?
C01W C01Q C02G 122.0(5) . . ?
C01X C01Q C01W 116.6(4) . . ?
C01X C01Q C02G 121.3(5) . . ?
C38 C39 C43 112.5(4) . . ?
C38 C39 C37 108.8(5) . . ?
C38 C39 C02N 110.0(5) . . ?
C37 C39 C43 109.5(3) . . ?
C02N C39 C43 108.8(4) . . ?
C02N C39 C37 107.2(5) . . ?
C01H C36 H36 119.3 . . ?
C01H C36 C35 121.4(4) . . ?
C35 C36 H36 119.3 . . ?
C34 C35 C36 116.3(3) . . ?
C34 C35 C021 122.3(4) . . ?
C36 C35 C021 121.4(4) . . ?
C01N C01U C025 121.5(4) . . ?
C01O C01U C01N 116.2(3) . . ?
C01O C01U C025 122.3(4) . . ?
O00G C10 C11 125.1(3) . . ?
O00G C10 C9 115.7(3) . . ?
C11 C10 C9 119.2(3) . . ?
C013 C01W C01Q 123.0(4) . . ?
C013 C01W H01W 118.5 . . ?
C01Q C01W H01W 118.5 . . ?
C01K C01X C01Q 122.0(4) . . ?
C01K C01X H01X 119.0 . . ?
C01Q C01X H01X 119.0 . . ?
C28 C31 C27 117.0(4) . . ?
C28 C31 C89 121.2(4) . . ?
C27 C31 C89 121.8(5) . . ?
C26 C27 H27 118.8 . . ?
C31 C27 C26 122.5(4) . . ?
C31 C27 H27 118.8 . . ?
C01F C020 H020 119.5 . . ?
C01F C020 C02B 121.1(4) . . ?
C02B C020 H020 119.5 . . ?
C35 C021 C59 108.3(6) . . ?
C35 C021 C25A 106.5(7) . . ?
C58 C021 C35 114.7(5) . . ?
C58 C021 C57 113.6(10) . . ?
C58 C021 C59 105.5(9) . . ?
C57 C021 C35 109.4(7) . . ?
C57 C021 C59 104.6(11) . . ?
C26A C021 C35 106.8(7) . . ?
C26A C021 C25A 110.4(14) . . ?
C27A C021 C35 113.1(6) . . ?
C27A C021 C25A 104.7(12) . . ?
C27A C021 C26A 115.0(13) . . ?
C10 C9 H9A 109.5 . . ?
C10 C9 H9B 109.5 . . ?
C10 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C19 H19 119.5 . . ?
C14 C19 C18 120.9(4) . . ?
C18 C19 H19 119.5 . . ?
C00Z C024 H024 118.7 . . ?
C02B C024 C00Z 122.6(4) . . ?
C02B C024 H024 118.7 . . ?
C01U C025 C74 107.6(5) . . ?
C01U C025 C76 109.2(6) . . ?
C64 C025 C01U 112.2(5) . . ?
C64 C025 C74 106.5(9) . . ?
C60 C025 C01U 108.9(7) . . ?
C60 C025 C74 109.6(11) . . ?
C60 C025 C64 111.9(10) . . ?
C73 C025 C01U 112.0(7) . . ?
C73 C025 C76 102.4(11) . . ?
C75 C025 C01U 109.5(8) . . ?
C75 C025 C73 115.8(13) . . ?
C75 C025 C76 107.5(12) . . ?
O51 C50 C48 124.3(4) . . ?
O51 C50 C47 115.3(5) . . ?
C48 C50 C47 120.3(5) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O52 C49 C48 123.6(5) . . ?
O52 C49 C8 114.9(5) . . ?
C48 C49 C8 121.5(5) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.3(4) . . ?
C18 C17 H17 118.8 . . ?
C81 C89 C31 111.0(6) . . ?
C81 C89 C88 110.9(9) . . ?
C83 C89 C31 110.9(6) . . ?
C83 C89 C81 109.4(8) . . ?
C83 C89 C88 109.9(9) . . ?
C88 C89 C31 104.7(6) . . ?
C86 C89 C31 111.3(12) . . ?
C82 C89 C31 106.9(16) . . ?
C82 C89 C86 101(2) . . ?
C87 C89 C31 114.3(13) . . ?
C87 C89 C86 110.4(19) . . ?
C87 C89 C82 112(2) . . ?
C020 C02B C61 121.8(4) . . ?
C024 C02B C020 117.1(4) . . ?
C024 C02B C61 121.0(4) . . ?
C50 C48 C49 126.0(4) . . ?
C50 C48 H48A 105.8 . . ?
C50 C48 H48B 105.8 . . ?
C49 C48 H48A 105.8 . . ?
C49 C48 H48B 105.8 . . ?
H48A C48 H48B 106.2 . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C39 C38 H38A 109.5 . . ?
C39 C38 H38B 109.5 . . ?
C39 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C18 C17 117.8(4) . . ?
C19 C18 C72 119.7(4) . . ?
C17 C18 C72 122.6(4) . . ?
C01Q C02G C80 107.9(7) . . ?
C01Q C02G C40 104.8(8) . . ?
C52 C02G C01Q 109.1(7) . . ?
C52 C02G C77 112.0(11) . . ?
C52 C02G C80 110.5(12) . . ?
C77 C02G C01Q 112.9(6) . . ?
C77 C02G C80 104.2(10) . . ?
C51 C02G C01Q 113.2(8) . . ?
C51 C02G C40 105.4(14) . . ?
C79 C02G C01Q 110.0(10) . . ?
C79 C02G C40 106.4(18) . . ?
C79 C02G C51 116.1(16) . . ?
C39 C37 H37A 109.5 . . ?
C39 C37 H37B 109.5 . . ?
C39 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C50 C47 H47A 109.5 . . ?
C50 C47 H47B 109.5 . . ?
C50 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C02B C61 C78 105.5(11) . . ?
C02B C61 C65 105.6(9) . . ?
C02B C61 C62 105.1(7) . . ?
C65 C61 C78 102.3(17) . . ?
C54 C61 C02B 115.3(9) . . ?
C54 C61 C78 122.8(17) . . ?
C54 C61 C65 103.2(15) . . ?
C56 C61 C02B 113.6(8) . . ?
C56 C61 C55 118.5(11) . . ?
C56 C61 C62 105.0(12) . . ?
C55 C61 C02B 116.4(8) . . ?
C55 C61 C62 94.4(8) . . ?
C18 C72 C71 98.2(11) . . ?
C18 C72 C68 105.7(8) . . ?
C53 C72 C18 111.6(8) . . ?
C53 C72 C71 98.3(15) . . ?
C69 C72 C18 117.3(8) . . ?
C69 C72 C53 125.2(12) . . ?
C69 C72 C71 97.8(17) . . ?
C63 C72 C18 113.3(8) . . ?
C63 C72 C68 113.8(13) . . ?
C70 C72 C18 110.5(9) . . ?
C70 C72 C63 99.9(10) . . ?
C70 C72 C68 113.7(13) . . ?
C49 C8 H8A 109.5 . . ?
C49 C8 H8B 109.5 . . ?
C49 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C39 C02N H02A 109.5 . . ?
C39 C02N H02B 109.5 . . ?
C39 C02N H02C 109.5 . . ?
H02A C02N H02B 109.5 . . ?
H02A C02N H02C 109.5 . . ?
H02B C02N H02C 109.5 . . ?
C61 C78 H78A 109.5 . . ?
C61 C78 H78B 109.5 . . ?
C61 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C89 C81 H81A 109.5 . . ?
C89 C81 H81B 109.5 . . ?
C89 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C7 C2 H2A 109.5 . . ?
C7 C2 H2B 109.5 . . ?
C7 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C89 C83 H83A 109.5 . . ?
C89 C83 H83B 109.5 . . ?
C89 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C89 C88 H88A 109.5 . . ?
C89 C88 H88B 109.5 . . ?
C89 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C025 C74 H74A 109.5 . . ?
C025 C74 H74B 109.5 . . ?
C025 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C025 C64 H64A 109.5 . . ?
C025 C64 H64B 109.5 . . ?
C025 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C02G C52 H52A 109.5 . . ?
C02G C52 H52B 109.5 . . ?
C02G C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C02G C77 H77A 109.5 . . ?
C02G C77 H77B 109.5 . . ?
C02G C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C61 C65 H65A 109.5 . . ?
C61 C65 H65B 109.5 . . ?
C61 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C61 C54 H54A 109.5 . . ?
C61 C54 H54B 109.5 . . ?
C61 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C025 C60 H60A 109.5 . . ?
C025 C60 H60B 109.5 . . ?
C025 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C02G C80 H80A 109.5 . . ?
C02G C80 H80B 109.5 . . ?
C02G C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C025 C73 H73A 109.5 . . ?
C025 C73 H73B 109.5 . . ?
C025 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C025 C75 H75A 109.5 . . ?
C025 C75 H75B 109.5 . . ?
C025 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C025 C76 H76A 109.5 . . ?
C025 C76 H76B 109.5 . . ?
C025 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C02G C40 H40A 109.5 . . ?
C02G C40 H40B 109.5 . . ?
C02G C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C02G C51 H51A 109.5 . . ?
C02G C51 H51B 109.5 . . ?
C02G C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C02G C79 H79A 109.5 . . ?
C02G C79 H79B 109.5 . . ?
C02G C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C61 C56 H56A 109.5 . . ?
C61 C56 H56B 109.5 . . ?
C61 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C61 C55 H55A 109.5 . . ?
C61 C55 H55B 109.5 . . ?
C61 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C021 C58 H58A 109.5 . . ?
C021 C58 H58B 109.5 . . ?
C021 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C021 C57 H57A 109.5 . . ?
C021 C57 H57B 109.5 . . ?
C021 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C021 C59 H59A 109.5 . . ?
C021 C59 H59B 109.5 . . ?
C021 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C021 C25A H25A 109.5 . . ?
C021 C25A H25B 109.5 . . ?
C021 C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C021 C26A H26A 109.5 . . ?
C021 C26A H26B 109.5 . . ?
C021 C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C021 C27A H27A 109.5 . . ?
C021 C27A H27B 109.5 . . ?
C021 C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C72 C53 H53A 109.5 . . ?
C72 C53 H53B 109.5 . . ?
C72 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C72 C69 H69A 109.5 . . ?
C72 C69 H69B 109.5 . . ?
C72 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C63 H63A 109.5 . . ?
C72 C63 H63B 109.5 . . ?
C72 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C72 C70 H70A 109.5 . . ?
C72 C70 H70B 109.5 . . ?
C72 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C68 H68A 109.5 . . ?
C72 C68 H68B 109.5 . . ?
C72 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C67 C66 H66A 109.5 . . ?
C67 C66 H66B 109.5 . . ?
C67 C66 H66C 109.5 . . ?
N3 C67 C66 167(2) . . ?
C89 C86 H86A 109.5 . . ?
C89 C86 H86B 109.5 . . ?
C89 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C89 C82 H82A 110.6 . . ?
C89 C82 H82B 109.4 . . ?
C89 C82 H82C 108.4 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C89 C87 H87A 110.0 . . ?
C89 C87 H87B 109.2 . . ?
C89 C87 H87C 109.2 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
N1 C85 C84 175.7(17) . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C7 C1 H1A 109.5 . . ?
C7 C1 H1B 109.5 . . ?
C7 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zr01 S003 C011 C00Q -1.6(3) . . . . ?
Zr01 S003 C011 C01O 178.0(3) . . . . ?
Zr01 S003 C14 C15 13.3(3) . . . . ?
Zr01 S003 C14 C19 -168.2(3) . . . . ?
Zr01 S007 C01F C00T -7.3(3) 2_667 . . . ?
Zr01 S007 C01F C020 172.5(3) 2_667 . . . ?
Zr01 S007 C01K C015 9.6(3) 2_667 . . . ?
Zr01 S007 C01K C01X -169.7(3) 2_667 . . . ?
Zr01 O00D C00T C00Z -171.0(3) 2_667 . . . ?
Zr01 O00D C00T C01F 8.5(5) 2_667 . . . ?
Zr01 O00F C00Q C00W -177.1(2) . . . . ?
Zr01 O00F C00Q C011 2.4(5) . . . . ?
Zr01 O00G C10 C11 2.6(5) . . . . ?
Zr01 O00G C10 C9 -178.1(3) . . . . ?
Zr01 O00H C15 C14 -12.6(5) . . . . ?
Zr01 O00H C15 C16 166.3(2) . . . . ?
Zr01 O00I C015 C013 169.3(2) 2_667 . . . ?
Zr01 O00I C015 C01K -9.6(5) 2_667 . . . ?
Zr01 O00L C12 C11 7.4(6) . . . . ?
Zr01 O00L C12 C13 -169.5(3) . . . . ?
Zr02 S004 C45 C46 -5.7(3) . . . . ?
Zr02 S004 C45 C44 175.9(3) . . . . ?
Zr02 S004 C22 C21 -172.8(3) . . . . ?
Zr02 S004 C22 C23 8.9(3) . . . . ?
Zr02 S00A C29 C30 -9.4(3) 2_566 . . . ?
Zr02 S00A C29 C28 171.2(3) 2_566 . . . ?
Zr02 S00A C01H C32 6.3(3) 2_566 . . . ?
Zr02 S00A C01H C36 -173.8(3) 2_566 . . . ?
Zr02 O00E C46 C45 3.0(4) . . . . ?
Zr02 O00E C46 C41 -175.7(2) . . . . ?
Zr02 O00J C23 C22 -9.7(5) . . . . ?
Zr02 O00J C23 C25 169.2(2) . . . . ?
Zr02 O00K C30 C29 8.0(5) 2_566 . . . ?
Zr02 O00K C30 C26 -171.1(2) 2_566 . . . ?
Zr02 O00M C32 C33 171.7(2) 2_566 . . . ?
Zr02 O00M C32 C01H -7.4(5) 2_566 . . . ?
Zr02 O52 C49 C48 0.2(7) . . . . ?
Zr02 O52 C49 C8 -179.1(4) . . . . ?
Zr02 O51 C50 C48 2.1(7) . . . . ?
Zr02 O51 C50 C47 -177.0(4) . . . . ?
S003 C011 C01O C01U -179.0(3) . . . . ?
S003 C14 C15 O00H -5.7(4) . . . . ?
S003 C14 C15 C16 175.3(3) . . . . ?
S003 C14 C19 C18 -177.9(4) . . . . ?
S004 C45 C46 O00E 3.6(4) . . . . ?
S004 C45 C46 C41 -177.6(2) . . . . ?
S004 C45 C44 C43 178.0(3) . . . . ?
S004 C22 C23 O00J -3.3(5) . . . . ?
S004 C22 C23 C25 177.7(3) . . . . ?
S005 C41 C42 C43 -178.5(3) . . . . ?
S005 C33 C34 C35 179.0(3) . . . . ?
S006 C26 C27 C31 179.2(3) . . . . ?
S006 C25 C23 O00J 0.2(5) . . . . ?
S006 C25 C23 C22 179.2(3) . . . . ?
S007 C01F C020 C02B -179.9(4) . . . . ?
S007 C01K C01X C01Q -179.3(4) . . . . ?
S008 C00W C01N C01U -178.4(3) . . . . ?
S008 C013 C015 O00I 3.7(5) . . . . ?
S008 C013 C015 C01K -177.3(2) . . . . ?
S008 C013 C01W C01Q 178.6(4) . . . . ?
S009 C00Z C024 C02B 178.4(4) . . . . ?
S009 C16 C17 C18 -178.3(4) . . . . ?
S00A C29 C28 C31 178.2(3) . . . . ?
S00A C01H C36 C35 180.0(3) . . . . ?
Na0B S005 C41 C46 -4.6(3) . . . . ?
Na0B S005 C41 C42 175.7(3) . . . . ?
Na0B S005 C33 C32 3.0(3) . . . . ?
Na0B S005 C33 C34 -178.0(3) . . . . ?
Na0B S006 C26 C30 -1.6(3) 2_566 . . . ?
Na0B S006 C26 C27 -179.8(3) 2_566 . . . ?
Na0B S006 C25 C24 -179.2(3) 2_566 . . . ?
Na0B S006 C25 C23 2.4(3) 2_566 . . . ?
Na0B O00E C46 C45 -170.8(2) . . . . ?
Na0B O00E C46 C41 10.5(4) . . . . ?
Na0B O00J C23 C22 177.5(2) 2_566 . . . ?
Na0B O00J C23 C25 -3.6(5) 2_566 . . . ?
Na0B O00K C30 C29 -175.4(2) 2_566 . . . ?
Na0B O00K C30 C26 5.5(4) 2_566 . . . ?
Na0B O00M C32 C33 -7.3(5) . . . . ?
Na0B O00M C32 C01H 173.6(3) . . . . ?
Na0C S008 C00W C00Q -7.2(3) 2_667 . . . ?
Na0C S008 C00W C01N 174.2(3) 2_667 . . . ?
Na0C S008 C013 C015 -0.8(3) 2_667 . . . ?
Na0C S008 C013 C01W 177.5(3) 2_667 . . . ?
Na0C S009 C00Z C00T -4.2(3) . . . . ?
Na0C S009 C00Z C024 179.3(3) . . . . ?
Na0C S009 C16 C15 -1.2(3) . . . . ?
Na0C S009 C16 C17 175.7(3) . . . . ?
Na0C O00D C00T C00Z 5.7(5) . . . . ?
Na0C O00D C00T C01F -174.9(3) . . . . ?
Na0C O00F C00Q C00W 11.6(4) 2_667 . . . ?
Na0C O00F C00Q C011 -168.9(2) 2_667 . . . ?
Na0C O00H C15 C14 -179.7(2) . . . . ?
Na0C O00H C15 C16 -0.8(4) . . . . ?
Na0C O00I C015 C013 -5.0(4) 2_667 . . . ?
Na0C O00I C015 C01K 176.1(2) 2_667 . . . ?
O00D C00T C00Z S009 0.1(5) . . . . ?
O00D C00T C00Z C024 176.5(4) . . . . ?
O00D C00T C01F S007 2.5(5) . . . . ?
O00D C00T C01F C020 -177.3(4) . . . . ?
O00E C46 C41 S005 -2.4(4) . . . . ?
O00E C46 C41 C42 177.3(3) . . . . ?
O00F C00Q C00W S008 -0.9(5) . . . . ?
O00F C00Q C00W C01N 177.7(3) . . . . ?
O00F C00Q C011 S003 0.3(4) . . . . ?
O00F C00Q C011 C01O -179.4(3) . . . . ?
O00H C15 C16 S009 1.5(5) . . . . ?
O00H C15 C16 C17 -175.4(4) . . . . ?
O00I C015 C01K S007 -3.9(4) . . . . ?
O00I C015 C01K C01X 175.4(3) . . . . ?
O00K C30 C29 S00A 4.5(4) . . . . ?
O00K C30 C29 C28 -176.1(3) . . . . ?
O00K C30 C26 S006 -2.0(4) . . . . ?
O00K C30 C26 C27 176.2(3) . . . . ?
O00M C32 C33 S005 1.8(5) . . . . ?
O00M C32 C33 C34 -177.1(3) . . . . ?
O00M C32 C01H S00A -2.0(5) . . . . ?
O00M C32 C01H C36 178.1(4) . . . . ?
O52 C49 C48 C50 0.4(8) . . . . ?
O51 C50 C48 C49 -1.6(8) . . . . ?
C45 S004 C22 C21 89.2(3) . . . . ?
C45 S004 C22 C23 -89.2(3) . . . . ?
C45 C46 C41 S005 178.8(2) . . . . ?
C45 C46 C41 C42 -1.5(5) . . . . ?
C45 C44 C43 C42 0.4(5) . . . . ?
C45 C44 C43 C39 -177.8(4) . . . . ?
C00Q C00W C01N C01U 2.9(6) . . . . ?
C00Q C011 C01O C01U 0.7(6) . . . . ?
C46 C45 C44 C43 -0.3(5) . . . . ?
C46 C41 C42 C43 1.8(5) . . . . ?
C41 S005 C33 C32 102.5(3) . . . . ?
C41 S005 C33 C34 -78.5(3) . . . . ?
C00T C00Z C024 C02B 1.9(7) . . . . ?
C00T C01F C020 C02B -0.1(7) . . . . ?
C44 C45 C46 O00E -178.0(3) . . . . ?
C44 C45 C46 C41 0.8(5) . . . . ?
C44 C43 C42 C41 -1.2(5) . . . . ?
C44 C43 C39 C38 -10.4(7) . . . . ?
C44 C43 C39 C37 -131.5(5) . . . . ?
C44 C43 C39 C02N 111.7(5) . . . . ?
C00W S008 C013 C015 99.1(3) . . . . ?
C00W S008 C013 C01W -82.6(3) . . . . ?
C00W C00Q C011 S003 179.8(2) . . . . ?
C00W C00Q C011 C01O 0.1(5) . . . . ?
C00W C01N C01U C01O -2.0(7) . . . . ?
C00W C01N C01U C025 178.5(4) . . . . ?
C20 C24 C25 S006 -180.0(3) . . . . ?
C20 C24 C25 C23 -1.6(6) . . . . ?
C20 C21 C22 S004 -177.2(3) . . . . ?
C20 C21 C22 C23 1.0(6) . . . . ?
C30 C29 C28 C31 -1.2(6) . . . . ?
C30 C26 C27 C31 1.0(6) . . . . ?
C00Z S009 C16 C15 99.0(3) . . . . ?
C00Z S009 C16 C17 -84.1(4) . . . . ?
C00Z C00T C01F S007 -178.0(3) . . . . ?
C00Z C00T C01F C020 2.2(6) . . . . ?
C00Z C024 C02B C020 0.3(8) . . . . ?
C00Z C024 C02B C61 -178.4(6) . . . . ?
C24 C20 C21 C22 -1.6(6) . . . . ?
C24 C20 C7 C4 134.8(7) . . . . ?
C24 C20 C7 C6 11.2(9) . . . . ?
C24 C20 C7 C2 -112.8(7) . . . . ?
C24 C20 C7 C5 37.0(13) . . . . ?
C24 C20 C7 C3 162.7(11) . . . . ?
C24 C20 C7 C1 -74.4(11) . . . . ?
C24 C25 C23 O00J -178.2(3) . . . . ?
C24 C25 C23 C22 0.8(5) . . . . ?
C011 S003 C14 C15 -84.5(3) . . . . ?
C011 S003 C14 C19 94.1(4) . . . . ?
C011 C00Q C00W S008 179.6(3) . . . . ?
C011 C00Q C00W C01N -1.8(5) . . . . ?
C011 C01O C01U C01N 0.3(6) . . . . ?
C011 C01O C01U C025 179.7(4) . . . . ?
C42 C43 C39 C38 171.4(5) . . . . ?
C42 C43 C39 C37 50.3(6) . . . . ?
C42 C43 C39 C02N -66.5(6) . . . . ?
C013 S008 C00W C00Q -106.7(3) . . . . ?
C013 S008 C00W C01N 74.7(3) . . . . ?
C013 C015 C01K S007 177.1(2) . . . . ?
C013 C015 C01K C01X -3.7(5) . . . . ?
C32 C33 C34 C35 -2.0(6) . . . . ?
C32 C01H C36 C35 -0.1(6) . . . . ?
C015 C013 C01W C01Q -3.1(7) . . . . ?
C015 C01K C01X C01Q 1.4(7) . . . . ?
C29 S00A C01H C32 -91.2(3) . . . . ?
C29 S00A C01H C36 88.7(3) . . . . ?
C29 C30 C26 S006 178.9(2) . . . . ?
C29 C30 C26 C27 -2.9(5) . . . . ?
C29 C28 C31 C27 -1.0(6) . . . . ?
C29 C28 C31 C89 177.0(4) . . . . ?
C26 S006 C25 C24 -78.2(3) . . . . ?
C26 S006 C25 C23 103.4(3) . . . . ?
C26 C30 C29 S00A -176.3(2) . . . . ?
C26 C30 C29 C28 3.1(5) . . . . ?
C21 C20 C24 C25 1.9(6) . . . . ?
C21 C20 C7 C4 -48.0(8) . . . . ?
C21 C20 C7 C6 -171.6(7) . . . . ?
C21 C20 C7 C2 64.5(7) . . . . ?
C21 C20 C7 C5 -145.8(12) . . . . ?
C21 C20 C7 C3 -20.1(12) . . . . ?
C21 C20 C7 C1 102.8(10) . . . . ?
C21 C22 C23 O00J 178.4(3) . . . . ?
C21 C22 C23 C25 -0.6(5) . . . . ?
C14 S003 C011 C00Q 95.1(3) . . . . ?
C14 S003 C011 C01O -85.3(3) . . . . ?
C14 C15 C16 S009 -179.6(3) . . . . ?
C14 C15 C16 C17 3.6(5) . . . . ?
C14 C19 C18 C17 1.8(8) . . . . ?
C14 C19 C18 C72 -176.3(6) . . . . ?
C15 C14 C19 C18 0.6(7) . . . . ?
C15 C16 C17 C18 -1.4(7) . . . . ?
C33 S005 C41 C46 -103.4(3) . . . . ?
C33 S005 C41 C42 76.9(3) . . . . ?
C33 C32 C01H S00A 178.9(3) . . . . ?
C33 C32 C01H C36 -1.0(5) . . . . ?
C33 C34 C35 C36 0.8(6) . . . . ?
C33 C34 C35 C021 179.0(4) . . . . ?
C34 C35 C021 C58 -172.3(9) . . . . ?
C34 C35 C021 C57 58.8(12) . . . . ?
C34 C35 C021 C59 -54.7(9) . . . . ?
C34 C35 C021 C25A 124.9(11) . . . . ?
C34 C35 C021 C26A -117.1(13) . . . . ?
C34 C35 C021 C27A 10.4(13) . . . . ?
C12 C11 C10 O00G 0.3(6) . . . . ?
C12 C11 C10 C9 -179.0(4) . . . . ?
C01F S007 C01K C015 -87.8(3) . . . . ?
C01F S007 C01K C01X 92.9(3) . . . . ?
C01F C00T C00Z S009 -179.4(3) . . . . ?
C01F C00T C00Z C024 -3.0(6) . . . . ?
C01F C020 C02B C024 -1.2(8) . . . . ?
C01F C020 C02B C61 177.6(6) . . . . ?
C22 S004 C45 C46 91.6(3) . . . . ?
C22 S004 C45 C44 -86.8(3) . . . . ?
C01H S00A C29 C30 88.9(3) . . . . ?
C01H S00A C29 C28 -90.6(3) . . . . ?
C01H C32 C33 S005 -179.0(3) . . . . ?
C01H C32 C33 C34 2.0(5) . . . . ?
C01H C36 C35 C34 0.3(6) . . . . ?
C01H C36 C35 C021 -178.0(4) . . . . ?
C25 S006 C26 C30 -102.6(3) . . . . ?
C25 S006 C26 C27 79.2(3) . . . . ?
C01K S007 C01F C00T 90.5(3) . . . . ?
C01K S007 C01F C020 -89.8(4) . . . . ?
C7 C20 C24 C25 179.2(4) . . . . ?
C7 C20 C21 C22 -179.0(4) . . . . ?
C28 C31 C27 C26 1.1(6) . . . . ?
C28 C31 C89 C81 163.6(10) . . . . ?
C28 C31 C89 C83 41.8(10) . . . . ?
C28 C31 C89 C88 -76.7(11) . . . . ?
C28 C31 C89 C86 -30(2) . . . . ?
C28 C31 C89 C82 79(2) . . . . ?
C28 C31 C89 C87 -156(2) . . . . ?
C01N C01U C025 C74 -61.3(9) . . . . ?
C01N C01U C025 C64 -178.1(9) . . . . ?
C01N C01U C025 C60 57.5(12) . . . . ?
C01N C01U C025 C73 10.8(13) . . . . ?
C01N C01U C025 C75 -119.1(13) . . . . ?
C01N C01U C025 C76 123.5(9) . . . . ?
C01O C01U C025 C74 119.3(8) . . . . ?
C01O C01U C025 C64 2.5(11) . . . . ?
C01O C01U C025 C60 -122.0(11) . . . . ?
C01O C01U C025 C73 -168.7(12) . . . . ?
C01O C01U C025 C75 61.5(14) . . . . ?
C01O C01U C025 C76 -55.9(10) . . . . ?
C16 S009 C00Z C00T -104.2(3) . . . . ?
C16 S009 C00Z C024 79.3(4) . . . . ?
C16 C17 C18 C19 -1.4(8) . . . . ?
C16 C17 C18 C72 176.7(6) . . . . ?
C39 C43 C42 C41 177.1(3) . . . . ?
C36 C35 C021 C58 5.9(11) . . . . ?
C36 C35 C021 C57 -123.1(11) . . . . ?
C36 C35 C021 C59 123.5(8) . . . . ?
C36 C35 C021 C25A -57.0(11) . . . . ?
C36 C35 C021 C26A 61.0(13) . . . . ?
C36 C35 C021 C27A -171.5(12) . . . . ?
C10 C11 C12 O00L -5.4(6) . . . . ?
C10 C11 C12 C13 171.4(4) . . . . ?
C01W C013 C015 O00I -174.6(3) . . . . ?
C01W C013 C015 C01K 4.4(5) . . . . ?
C01W C01Q C01X C01K 0.3(7) . . . . ?
C01W C01Q C02G C52 -123.9(12) . . . . ?
C01W C01Q C02G C77 1.4(13) . . . . ?
C01W C01Q C02G C80 116.0(10) . . . . ?
C01W C01Q C02G C40 -56.2(14) . . . . ?
C01W C01Q C02G C51 -170.6(14) . . . . ?
C01W C01Q C02G C79 57.8(19) . . . . ?
C01X C01Q C01W C013 0.6(7) . . . . ?
C01X C01Q C02G C52 53.8(14) . . . . ?
C01X C01Q C02G C77 179.1(10) . . . . ?
C01X C01Q C02G C80 -66.3(11) . . . . ?
C01X C01Q C02G C40 121.5(14) . . . . ?
C01X C01Q C02G C51 7.1(16) . . . . ?
C01X C01Q C02G C79 -124.5(17) . . . . ?
C27 C31 C89 C81 -18.5(11) . . . . ?
C27 C31 C89 C83 -140.3(9) . . . . ?
C27 C31 C89 C88 101.2(11) . . . . ?
C27 C31 C89 C86 148(2) . . . . ?
C27 C31 C89 C82 -103(2) . . . . ?
C27 C31 C89 C87 22(2) . . . . ?
C020 C02B C61 C78 39.2(16) . . . . ?
C020 C02B C61 C65 -68.7(15) . . . . ?
C020 C02B C61 C54 178.1(15) . . . . ?
C020 C02B C61 C56 -128.4(13) . . . . ?
C020 C02B C61 C55 14.5(13) . . . . ?
C020 C02B C61 C62 117.4(9) . . . . ?
C19 C14 C15 O00H 175.8(4) . . . . ?
C19 C14 C15 C16 -3.2(5) . . . . ?
C19 C18 C72 C53 152.1(11) . . . . ?
C19 C18 C72 C69 -2.3(19) . . . . ?
C19 C18 C72 C71 -105.6(15) . . . . ?
C19 C18 C72 C63 -167.0(12) . . . . ?
C19 C18 C72 C70 -55.9(14) . . . . ?
C19 C18 C72 C68 67.6(12) . . . . ?
C024 C02B C61 C78 -142.1(14) . . . . ?
C024 C02B C61 C65 110.0(14) . . . . ?
C024 C02B C61 C54 -3.2(18) . . . . ?
C024 C02B C61 C56 50.3(14) . . . . ?
C024 C02B C61 C55 -166.8(10) . . . . ?
C024 C02B C61 C62 -63.9(10) . . . . ?
C17 C18 C72 C53 -26.0(14) . . . . ?
C17 C18 C72 C69 179.6(16) . . . . ?
C17 C18 C72 C71 76.4(16) . . . . ?
C17 C18 C72 C63 14.9(15) . . . . ?
C17 C18 C72 C70 126.1(13) . . . . ?
C17 C18 C72 C68 -110.4(11) . . . . ?
C89 C31 C27 C26 -176.9(4) . . . . ?
C02G C01Q C01W C013 178.4(5) . . . . ?
C02G C01Q C01X C01K -177.6(5) . . . . ?
C47 C50 C48 C49 177.4(6) . . . . ?
C8 C49 C48 C50 179.6(6) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 254.1 2.5 ?
2 0.250 0.254 0.889 29.9 0.9 ?
3 0.439 0.146 0.621 134.2 3.8 ?
4 0.561 -0.146 0.379 134.2 3.3 ?
5 0.750 0.746 0.111 29.9 1.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.240
_oxdiff_exptl_absorpt_empirical_full_min 0.341
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zr2Ag2
_database_code_depnum_ccdc_archive 'CCDC 2290842'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-04-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C90 H102 Ag2 O12 S8 Zr2, 2(C3 H7 N O), 2(C2 H3 N)'
_chemical_formula_sum            'C100 H122 Ag2 N4 O14 S8 Zr2'
_chemical_formula_weight         2258.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
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'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   26.4396(2)
_cell_length_b                   12.29540(11)
_cell_length_c                   32.4346(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     10544.00(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20610
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.8870
_cell_measurement_theta_min      2.7090
_shelx_estimated_absorpt_T_max   0.247
_shelx_estimated_absorpt_T_min   0.140
_exptl_absorpt_coefficient_mu    6.479
_exptl_absorpt_correction_T_max  0.583
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4656
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            39225
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.065
_diffrn_reflns_theta_min         2.725
_diffrn_ambient_temperature      150
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 -30.00   0.50    0.29    --  -47.57 116.00 171.00   78
  2  ω    -11.00  28.00   0.50    0.29    --  -47.57  19.00  90.00   78
  3  ω    -44.00 -18.00   0.50    1.16    --  -86.25  57.00 -30.00   52
  4  ω    -39.00 -14.00   0.50    1.16    --  -86.25  37.00-120.00   50
  5  ω    -42.00 -17.00   0.50    1.16    --  -86.25  37.00-180.00   50
  6  ω    -12.00  26.00   0.50    0.29    --  -47.57  19.00-180.00   76
  7  ω    109.00 151.00   0.50    1.16    --   98.15 129.00-105.00   84
  8  ω     35.00  60.00   0.50    1.16    --   98.15 -57.00  60.00   50
  9  ω     70.00 109.00   0.50    1.16    --   98.15 -99.00  90.00   78
 10  ω     32.00 100.00   0.50    1.16    --   98.15-116.00  82.00  136
 11  ω     29.00  55.00   0.50    1.16    --   98.15 -57.00 150.00   52
 12  ω     27.00  58.00   0.50    1.16    --   98.15 -99.00  90.00   62
 13  ω   -119.00 -75.00   0.50    0.29    --  -47.57-125.00 -60.00   88
 14  ω   -160.00 -73.00   0.50    1.16    --  -86.25 -12.00-123.00  174
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0459546000
_diffrn_orient_matrix_UB_12      0.0751782000
_diffrn_orient_matrix_UB_13      0.0061178000
_diffrn_orient_matrix_UB_21      0.0356719000
_diffrn_orient_matrix_UB_22      -0.0983908000
_diffrn_orient_matrix_UB_23      -0.0046307000
_diffrn_orient_matrix_UB_31      0.0024456000
_diffrn_orient_matrix_UB_32      0.0195014000
_diffrn_orient_matrix_UB_33      -0.0468872000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8489
_reflns_number_total             9834
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         9834
_refine_ls_number_restraints     169
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0354
_refine_ls_restrained_S_all      1.036
_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)+(0.0509P)²+7.1404P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.0957
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C6
 2.2 with sigma of 0.01
 C015-C11 \\sim C015-C9
 with sigma of 0.02
 C015-C8 \\sim C015-C24
 with sigma of 0.02
 C015-C22 \\sim C015-C23
 with sigma of 0.02
 C016-C20 \\sim C016-C13
 with sigma of 0.02
 C016-C19 \\sim C016-C7
 with sigma of 0.02
 C016-C18 \\sim C016-C21
 with sigma of 0.02
 C012-C12 \\sim C012-C16
 with sigma of 0.02
 C012-C17 \\sim C012-C14
 with sigma of 0.02
 C012-C10 \\sim C012-C15
 with sigma of 0.02
 C017-C3 \\sim C017-C2
 with sigma of 0.02
 C017-C5 \\sim C017-C4
 with sigma of 0.02
 C017-C1 \\sim C017-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C14 \\sim C10 \\sim C15 \\sim C12 \\sim C16 \\sim C17: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C18 \\sim C7 \\sim C19 \\sim C13 \\sim C20 \\sim C21: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C3 \\sim C5 \\sim C1: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C8 \\sim C9 \\sim C11 \\sim C23 \\sim C22 \\sim C24: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C11: within 2A with sigma
of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C15) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C4) \\sim
Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C11, C8, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C9, C24, C23
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C19, C18
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C13, C7, C21
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C17, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C16, C14, C15
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C3, C5, C1
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C2, C4, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C23)=Sof(H23A)=Sof(H23B)=Sof(H23C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C24)=Sof(H24A)=Sof(H24B)=Sof(H24C)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=FVAR(1)
 Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(H7C)=1-FVAR(2)
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=FVAR(2)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=
 Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(3)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(3)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=Sof(C2)=
 Sof(H2A)=Sof(H2B)=Sof(H2C)=1-FVAR(4)
 Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=Sof(C1)=
 Sof(H1A)=Sof(H1B)=Sof(H1C)=FVAR(4)
6.a Riding coordinates:
 C018(H01A,H01B,H01C), C01A(H01D,H01E,H01F), C12(H12A,H12B,H12C), C3(H3A,H3B,
 H3C), C5(H5A,H5B,H5C), C20(H20A,H20B,H20C), C01H(H01N,H01O,H01P), C17(H17A,
 H17B,H17C), C19(H19A,H19B,H19C), C1(H1A,H1B,H1C), C11(H11A,H11B,H11C),
 C10(H10A,H10B,H10C), C01N(H01H,H01I,H01J), C18(H18A,H18B,H18C), C01R(H01K,H01L,
 H01M), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C9(H9A,H9B,
 H9C), C24(H24A,H24B,H24C), C21(H21A,H21B,H21C), C13(H13A,H13B,H13C), C7(H7A,
 H7B,H7C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C),
 C6(H6A,H6B,H6C), C4(H4A,H4B,H4C), C2(H2A,H2B,H2C)
6.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00M(H00M), C00U(H00U), C00V(H00V), C00X(H00X), C00Y(H00Y),
 C011(H011), C013(H013), C014(H014), C01F(H01G)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.50843(2) 0.66988(2) 0.45713(2) 0.03602(8) Uani 1 1 d . . . . .
Zr1 Zr 0.39523(2) 0.50269(2) 0.48541(2) 0.02663(8) Uani 1 1 d . . . . .
S003 S 0.33421(3) 0.61787(6) 0.54781(2) 0.03283(15) Uani 1 1 d . . . . .
S004 S 0.50215(3) 0.84341(6) 0.49567(2) 0.03028(15) Uani 1 1 d . . . . .
S005 S 0.64029(3) 0.61574(6) 0.58796(2) 0.03330(15) Uani 1 1 d . . . . .
S006 S 0.47711(3) 0.34766(6) 0.61877(2) 0.03344(15) Uani 1 1 d . . . . .
O007 O 0.56063(7) 0.45664(16) 0.56694(6) 0.0327(4) Uani 1 1 d . . . . .
O008 O 0.33679(7) 0.59486(17) 0.45501(6) 0.0367(4) Uani 1 1 d . . . . .
O009 O 0.33113(8) 0.40760(17) 0.50178(6) 0.0393(5) Uani 1 1 d . . . . .
O00A O 0.56718(8) 0.64793(16) 0.52074(6) 0.0341(4) Uani 1 1 d . . . . .
O00B O 0.42166(7) 0.46821(17) 0.54687(6) 0.0337(4) Uani 1 1 d . . . . .
O00C O 0.42783(7) 0.65413(15) 0.49972(6) 0.0323(4) Uani 1 1 d . . . . .
C00D C 0.57495(10) 0.7371(2) 0.54241(8) 0.0302(6) Uani 1 1 d . . . . .
C00E C 0.37236(10) 0.7368(2) 0.54858(8) 0.0313(6) Uani 1 1 d . . . . .
C00F C 0.55909(11) 0.4864(2) 0.60607(8) 0.0311(6) Uani 1 1 d . . . . .
C00G C 0.35801(11) 0.8269(2) 0.57165(9) 0.0367(6) Uani 1 1 d . . . . .
H00G H 0.328942 0.822119 0.588769 0.044 Uiso 1 1 calc R U . . .
C00H C 0.35753(11) 0.5412(2) 0.59019(8) 0.0331(6) Uani 1 1 d . . . . .
C00I C 0.40087(10) 0.4772(2) 0.58368(8) 0.0306(6) Uani 1 1 d . . . . .
C00J C 0.61024(10) 0.7405(2) 0.57509(9) 0.0323(6) Uani 1 1 d . . . . .
C00K C 0.54884(11) 0.8346(2) 0.53492(8) 0.0316(6) Uani 1 1 d . . . . .
C00L C 0.41954(11) 0.4241(2) 0.61935(9) 0.0337(6) Uani 1 1 d . . . . .
C00M C 0.61977(12) 0.8336(2) 0.59751(9) 0.0368(6) Uani 1 1 d . . . . .
H00M H 0.643782 0.831150 0.619278 0.044 Uiso 1 1 calc R U . . .
C00N C 0.44439(10) 0.8333(2) 0.52404(9) 0.0302(6) Uani 1 1 d . . . . .
C00O C 0.38494(12) 0.9238(3) 0.57038(10) 0.0406(7) Uani 1 1 d . . . . .
C00P C 0.28913(12) 0.5829(3) 0.45222(10) 0.0455(8) Uani 1 1 d . . . . .
C00Q C 0.41567(10) 0.7372(2) 0.52322(8) 0.0299(6) Uani 1 1 d . . . . .
C00R C 0.59499(12) 0.9313(3) 0.58901(9) 0.0393(7) Uani 1 1 d . . . . .
C00S C 0.59461(11) 0.5611(2) 0.62237(9) 0.0351(6) Uani 1 1 d . . . . .
C00T C 0.52320(11) 0.4461(2) 0.63434(9) 0.0352(6) Uani 1 1 d . . . . .
C00U C 0.42880(12) 0.9241(2) 0.54628(9) 0.0376(7) Uani 1 1 d . . . . .
H00U H 0.448610 0.988496 0.545061 0.045 Uiso 1 1 calc R U . . .
C00V C 0.55979(12) 0.9287(2) 0.55737(9) 0.0374(6) Uani 1 1 d . . . . .
H00V H 0.542311 0.993858 0.550629 0.045 Uiso 1 1 calc R U . . .
C00W C 0.28367(13) 0.4182(3) 0.49547(11) 0.0483(8) Uani 1 1 d . . . . .
C00X C 0.52338(13) 0.4802(3) 0.67535(9) 0.0432(7) Uani 1 1 d . . . . .
H00X H 0.498941 0.450565 0.693649 0.052 Uiso 1 1 calc R U . . .
C00Y C 0.39329(12) 0.4273(3) 0.65624(9) 0.0441(7) Uani 1 1 d . . . . .
H00Y H 0.406333 0.387931 0.679088 0.053 Uiso 1 1 calc R U . . .
C00Z C 0.34854(13) 0.4858(3) 0.66138(10) 0.0471(8) Uani 1 1 d . . . . .
C010 C 0.55758(13) 0.5554(3) 0.69058(9) 0.0455(8) Uani 1 1 d . . . . .
C011 C 0.59397(12) 0.5938(3) 0.66308(9) 0.0415(7) Uani 1 1 d . . . . .
H011 H 0.618860 0.643627 0.672570 0.050 Uiso 1 1 calc R U . . .
C012 C 0.36849(15) 1.0277(3) 0.59246(13) 0.0556(9) Uani 1 1 d D . . . .
C013 C 0.26250(13) 0.4995(3) 0.47188(12) 0.0546(9) Uani 1 1 d . . . . .
H013 H 0.226786 0.498775 0.468703 0.066 Uiso 1 1 calc R U . . .
C014 C 0.33208(12) 0.5448(3) 0.62742(9) 0.0412(7) Uani 1 1 d . . . . .
H014 H 0.302641 0.588633 0.629815 0.049 Uiso 1 1 calc R U . . .
C015 C 0.60487(14) 1.0352(3) 0.61408(11) 0.0516(9) Uani 1 1 d D . . . .
C016 C 0.55699(17) 0.5957(4) 0.73573(11) 0.0617(10) Uani 1 1 d D . . . .
C017 C 0.31895(16) 0.4813(4) 0.70221(12) 0.0695(13) Uani 1 1 d D . . . .
C018 C 0.26208(17) 0.6644(4) 0.42628(15) 0.0743(13) Uani 1 1 d . . . . .
H01A H 0.274029 0.737605 0.433176 0.111 Uiso 1 1 d R U . . .
H01B H 0.225659 0.659485 0.431546 0.111 Uiso 1 1 d R U . . .
H01C H 0.268719 0.649625 0.397076 0.111 Uiso 1 1 d R U . . .
N019 N 0.7895(2) 0.8367(5) 0.69177(16) 0.1031(15) Uani 1 1 d . . . . .
C01A C 0.25147(19) 0.3341(4) 0.51685(16) 0.0833(15) Uani 1 1 d . . . . .
H01D H 0.249284 0.351386 0.546296 0.125 Uiso 1 1 d R U . . .
H01E H 0.266714 0.262096 0.513336 0.125 Uiso 1 1 d R U . . .
H01F H 0.217454 0.334356 0.504826 0.125 Uiso 1 1 d R U . . .
C12 C 0.4126(2) 1.0731(5) 0.61797(19) 0.086(2) Uani 0.841(8) 1 d D U P A 1
H12A H 0.401078 1.136588 0.633632 0.128 Uiso 0.841(8) 1 d R U P A 1
H12B H 0.440219 1.094658 0.599522 0.128 Uiso 0.841(8) 1 d R U P A 1
H12C H 0.424679 1.017108 0.637082 0.128 Uiso 0.841(8) 1 d R U P A 1
C3 C 0.2797(3) 0.5718(7) 0.70478(18) 0.101(3) Uani 0.907(10) 1 d D U P B 1
H3A H 0.261798 0.566694 0.731155 0.151 Uiso 0.907(10) 1 d R U P B 1
H3B H 0.255508 0.564334 0.682085 0.151 Uiso 0.907(10) 1 d R U P B 1
H3C H 0.296688 0.642454 0.702855 0.151 Uiso 0.907(10) 1 d R U P B 1
O01D O 0.7078(3) 0.7900(6) 0.67807(17) 0.152(2) Uani 1 1 d . . . . .
C5 C 0.3548(2) 0.4903(7) 0.73855(14) 0.103(3) Uani 0.907(10) 1 d D U P B 1
H5A H 0.373005 0.559609 0.737212 0.154 Uiso 0.907(10) 1 d R U P B 1
H5B H 0.379025 0.430099 0.737862 0.154 Uiso 0.907(10) 1 d R U P B 1
H5C H 0.335205 0.486999 0.764192 0.154 Uiso 0.907(10) 1 d R U P B 1
C01F C 0.7508(3) 0.7674(6) 0.6886(2) 0.108(2) Uani 1 1 d . . . . .
H01G H 0.757437 0.693441 0.695184 0.129 Uiso 1 1 calc R U . . .
C20 C 0.5168(4) 0.5410(10) 0.7615(2) 0.122(4) Uani 0.801(11) 1 d D U P C 1
H20A H 0.523680 0.462650 0.762002 0.183 Uiso 0.801(11) 1 d R U P C 1
H20B H 0.483300 0.553850 0.749572 0.183 Uiso 0.801(11) 1 d R U P C 1
H20C H 0.517870 0.569760 0.789622 0.183 Uiso 0.801(11) 1 d R U P C 1
C01H C 0.4703(3) 0.7324(5) 0.62921(17) 0.0964(17) Uani 1 1 d . . . . .
H01N H 0.456440 0.752594 0.602255 0.145 Uiso 1 1 d R U . . .
H01O H 0.478590 0.654724 0.629315 0.145 Uiso 1 1 d R U . . .
H01P H 0.501040 0.774814 0.634525 0.145 Uiso 1 1 d R U . . .
C17 C 0.3542(4) 1.1129(6) 0.5598(2) 0.104(3) Uani 0.841(8) 1 d D U P A 1
H17A H 0.330488 1.079839 0.540215 0.156 Uiso 0.841(8) 1 d R U P A 1
H17B H 0.384548 1.136989 0.545065 0.156 Uiso 0.841(8) 1 d R U P A 1
H17C H 0.338068 1.175580 0.573065 0.156 Uiso 0.841(8) 1 d R U P A 1
C19 C 0.6081(3) 0.5774(10) 0.7555(2) 0.102(3) Uani 0.801(11) 1 d D U P C 1
H19A H 0.634786 0.605568 0.737421 0.153 Uiso 0.801(11) 1 d R U P C 1
H19B H 0.613536 0.499498 0.760181 0.153 Uiso 0.801(11) 1 d R U P C 1
H19C H 0.609216 0.615888 0.781971 0.153 Uiso 0.801(11) 1 d R U P C 1
C1 C 0.2909(4) 0.3715(8) 0.7037(2) 0.124(3) Uani 0.907(10) 1 d D U P B 1
H1A H 0.315264 0.311411 0.703233 0.185 Uiso 0.907(10) 1 d R U P B 1
H1B H 0.268584 0.366081 0.679633 0.185 Uiso 0.907(10) 1 d R U P B 1
H1C H 0.270724 0.367681 0.728943 0.185 Uiso 0.907(10) 1 d R U P B 1
C11 C 0.6620(5) 1.0558(14) 0.6182(5) 0.104(5) Uani 0.649(12) 1 d D U P D 1
H11A H 0.680637 1.072309 0.592804 0.155 Uiso 0.649(12) 1 d R U P D 1
H11B H 0.674737 0.987889 0.630054 0.155 Uiso 0.649(12) 1 d R U P D 1
H11C H 0.666667 1.115169 0.637984 0.155 Uiso 0.649(12) 1 d R U P D 1
C10 C 0.3243(3) 1.0093(6) 0.6213(3) 0.103(3) Uani 0.841(8) 1 d D U P A 1
H10A H 0.318037 1.075392 0.637392 0.155 Uiso 0.841(8) 1 d R U P A 1
H10B H 0.332457 0.949163 0.639982 0.155 Uiso 0.841(8) 1 d R U P A 1
H10C H 0.294067 0.991042 0.605301 0.155 Uiso 0.841(8) 1 d R U P A 1
C01N C 0.7815(3) 0.9501(6) 0.6833(2) 0.126(2) Uani 1 1 d . . . . .
H01H H 0.799131 0.969585 0.657771 0.189 Uiso 1 1 d R U . . .
H01I H 0.794691 0.993995 0.706100 0.189 Uiso 1 1 d R U . . .
H01J H 0.745201 0.963925 0.680070 0.189 Uiso 1 1 d R U . . .
C01O C 0.4338(3) 0.7548(6) 0.6606(2) 0.115(2) Uani 1 1 d . . . . .
C18 C 0.5473(4) 0.7201(6) 0.7350(2) 0.114(3) Uani 0.801(11) 1 d D U P C 1
H18A H 0.547597 0.748783 0.763224 0.171 Uiso 0.801(11) 1 d R U P C 1
H18B H 0.534407 0.733714 0.722484 0.171 Uiso 0.801(11) 1 d R U P C 1
H18C H 0.573597 0.756243 0.718754 0.171 Uiso 0.801(11) 1 d R U P C 1
N01Q N 0.4039(4) 0.7692(9) 0.6854(3) 0.189(4) Uani 1 1 d . . . . .
C01R C 0.8403(4) 0.8055(8) 0.7040(3) 0.177(4) Uani 1 1 d . . . . .
H01K H 0.841557 0.726791 0.708533 0.266 Uiso 1 1 d R U . . .
H01L H 0.849767 0.843411 0.729393 0.266 Uiso 1 1 d R U . . .
H01M H 0.863967 0.825241 0.681923 0.266 Uiso 1 1 d R U . . .
C8 C 0.5791(5) 1.1327(7) 0.5986(4) 0.102(4) Uani 0.649(12) 1 d D U P D 1
H8A H 0.588878 1.195478 0.615401 0.153 Uiso 0.649(12) 1 d R U P D 1
H8B H 0.542218 1.125128 0.598731 0.153 Uiso 0.649(12) 1 d R U P D 1
H8C H 0.590858 1.143458 0.570201 0.153 Uiso 0.649(12) 1 d R U P D 1
C22 C 0.5840(6) 1.0128(9) 0.6577(3) 0.114(4) Uani 0.649(12) 1 d D U P D 1
H22A H 0.592992 1.072973 0.676108 0.171 Uiso 0.649(12) 1 d R U P D 1
H22B H 0.594432 0.943803 0.670178 0.171 Uiso 0.649(12) 1 d R U P D 1
H22C H 0.547342 1.012343 0.653258 0.171 Uiso 0.649(12) 1 d R U P D 1
C23 C 0.6550(8) 1.027(2) 0.6364(9) 0.095(8) Uani 0.351(12) 1 d D U P D 2
H23A H 0.642994 1.080050 0.656876 0.142 Uiso 0.351(12) 1 d R U P D 2
H23B H 0.692104 1.028250 0.635726 0.142 Uiso 0.351(12) 1 d R U P D 2
H23C H 0.661564 0.954440 0.643956 0.142 Uiso 0.351(12) 1 d R U P D 2
C9 C 0.6136(9) 1.1319(11) 0.5820(5) 0.088(4) Uani 0.351(12) 1 d D U P D 2
H9A H 0.585381 1.140238 0.562662 0.132 Uiso 0.351(12) 1 d R U P D 2
H9B H 0.644221 1.111798 0.566802 0.132 Uiso 0.351(12) 1 d R U P D 2
H9C H 0.619241 1.200788 0.596512 0.132 Uiso 0.351(12) 1 d R U P D 2
C24 C 0.5603(7) 1.0703(19) 0.6361(8) 0.114(5) Uani 0.351(12) 1 d D U P D 2
H24A H 0.566955 1.124931 0.657436 0.172 Uiso 0.351(12) 1 d R U P D 2
H24B H 0.538455 1.013231 0.647336 0.172 Uiso 0.351(12) 1 d R U P D 2
H24C H 0.543525 1.104971 0.612576 0.172 Uiso 0.351(12) 1 d R U P D 2
C21 C 0.5062(11) 0.658(4) 0.7412(9) 0.122(7) Uani 0.199(11) 1 d D U P C 2
H21A H 0.480180 0.602586 0.745758 0.184 Uiso 0.199(11) 1 d R U P C 2
H21B H 0.497500 0.701016 0.716718 0.184 Uiso 0.199(11) 1 d R U P C 2
H21C H 0.508010 0.706076 0.765278 0.184 Uiso 0.199(11) 1 d R U P C 2
C13 C 0.5449(18) 0.495(2) 0.7618(8) 0.112(7) Uani 0.199(11) 1 d D U P C 2
H13A H 0.573901 0.445905 0.758715 0.168 Uiso 0.199(11) 1 d R U P C 2
H13B H 0.514071 0.457515 0.752675 0.168 Uiso 0.199(11) 1 d R U P C 2
H13C H 0.541341 0.515685 0.790815 0.168 Uiso 0.199(11) 1 d R U P C 2
C7 C 0.6070(11) 0.639(4) 0.7486(13) 0.114(7) Uani 0.199(11) 1 d D U P C 2
H7A H 0.605146 0.678597 0.774758 0.170 Uiso 0.199(11) 1 d R U P C 2
H7B H 0.619126 0.687527 0.726868 0.170 Uiso 0.199(11) 1 d R U P C 2
H7C H 0.630296 0.577337 0.751508 0.170 Uiso 0.199(11) 1 d R U P C 2
C14 C 0.3106(8) 1.048(3) 0.5807(13) 0.094(7) Uani 0.159(8) 1 d D U P A 2
H14A H 0.290792 0.981932 0.586170 0.141 Uiso 0.159(8) 1 d R U P A 2
H14B H 0.308952 1.065232 0.551270 0.141 Uiso 0.159(8) 1 d R U P A 2
H14C H 0.296732 1.108412 0.596740 0.141 Uiso 0.159(8) 1 d R U P A 2
C15 C 0.3547(19) 0.994(3) 0.6360(7) 0.101(7) Uani 0.159(8) 1 d D U P A 2
H15A H 0.331004 1.045970 0.648593 0.152 Uiso 0.159(8) 1 d R U P A 2
H15B H 0.386454 0.994430 0.651583 0.152 Uiso 0.159(8) 1 d R U P A 2
H15C H 0.339944 0.921270 0.636493 0.152 Uiso 0.159(8) 1 d R U P A 2
C16 C 0.3840(18) 1.1358(19) 0.5741(13) 0.099(7) Uani 0.159(8) 1 d D U P A 2
H16A H 0.352015 1.170946 0.566521 0.149 Uiso 0.159(8) 1 d R U P A 2
H16B H 0.403885 1.121896 0.549171 0.149 Uiso 0.159(8) 1 d R U P A 2
H16C H 0.403065 1.183666 0.592591 0.149 Uiso 0.159(8) 1 d R U P A 2
C6 C 0.339(2) 0.387(5) 0.7291(17) 0.114(8) Uani 0.093(10) 1 d D U P B 2
H6A H 0.362089 0.409337 0.750962 0.171 Uiso 0.093(10) 1 d R U P B 2
H6B H 0.354709 0.332887 0.711492 0.171 Uiso 0.093(10) 1 d R U P B 2
H6C H 0.307979 0.356597 0.741532 0.171 Uiso 0.093(10) 1 d R U P B 2
C4 C 0.306(3) 0.599(3) 0.713(2) 0.095(10) Uani 0.093(10) 1 d D U P B 2
H4A H 0.291099 0.599710 0.740916 0.143 Uiso 0.093(10) 1 d R U P B 2
H4B H 0.281569 0.630440 0.693606 0.143 Uiso 0.093(10) 1 d R U P B 2
H4C H 0.336949 0.642120 0.712996 0.143 Uiso 0.093(10) 1 d R U P B 2
C2 C 0.2681(15) 0.427(6) 0.6964(18) 0.108(8) Uani 0.093(10) 1 d D U P B 2
H2A H 0.258451 0.389221 0.721822 0.161 Uiso 0.093(10) 1 d R U P B 2
H2B H 0.263661 0.377781 0.672862 0.161 Uiso 0.093(10) 1 d R U P B 2
H2C H 0.246561 0.491141 0.692702 0.161 Uiso 0.093(10) 1 d R U P B 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S004 2.4785(7) . ?
Ag1 S006 2.5006(7) 5_666 ?
Ag1 O007 2.5227(19) 5_666 ?
Ag1 O00A 2.5966(19) . ?
Ag1 O00B 2.513(2) 5_666 ?
Ag1 O00C 2.5470(19) . ?
Zr1 S003 2.9503(7) . ?
Zr1 S005 2.9437(7) 5_666 ?
Zr1 O007 2.1201(18) 5_666 ?
Zr1 O008 2.1550(19) . ?
Zr1 O009 2.126(2) . ?
Zr1 O00A 2.1111(19) 5_666 ?
Zr1 O00B 2.1543(18) . ?
Zr1 O00C 2.1037(19) . ?
S003 C00E 1.776(3) . ?
S003 C00H 1.777(3) . ?
S004 C00K 1.777(3) . ?
S004 C00N 1.787(3) . ?
S005 C00J 1.777(3) . ?
S005 C00S 1.776(3) . ?
S006 C00L 1.789(3) . ?
S006 C00T 1.790(3) . ?
O007 C00F 1.322(3) . ?
O008 C00P 1.272(4) . ?
O009 C00W 1.278(4) . ?
O00A C00D 1.319(3) . ?
O00B C00I 1.319(3) . ?
O00C C00Q 1.314(3) . ?
C00D C00J 1.413(4) . ?
C00D C00K 1.404(4) . ?
C00E C00G 1.390(4) . ?
C00E C00Q 1.410(4) . ?
C00F C00S 1.416(4) . ?
C00F C00T 1.409(4) . ?
C00G H00G 0.9500 . ?
C00G C00O 1.388(4) . ?
C00H C00I 1.406(4) . ?
C00H C014 1.383(4) . ?
C00I C00L 1.418(4) . ?
C00J C00M 1.379(4) . ?
C00K C00V 1.398(4) . ?
C00L C00Y 1.384(4) . ?
C00M H00M 0.9500 . ?
C00M C00R 1.396(4) . ?
C00N C00Q 1.405(4) . ?
C00N C00U 1.391(4) . ?
C00O C00U 1.398(4) . ?
C00O C012 1.528(4) . ?
C00P C013 1.398(5) . ?
C00P C018 1.491(5) . ?
C00R C00V 1.386(4) . ?
C00R C015 1.536(4) . ?
C00S C011 1.381(4) . ?
C00T C00X 1.395(4) . ?
C00U H00U 0.9500 . ?
C00V H00V 0.9500 . ?
C00W C013 1.377(6) . ?
C00W C01A 1.508(5) . ?
C00X H00X 0.9500 . ?
C00X C010 1.385(5) . ?
C00Y H00Y 0.9500 . ?
C00Y C00Z 1.394(5) . ?
C00Z C014 1.389(5) . ?
C00Z C017 1.539(5) . ?
C010 C011 1.394(5) . ?
C010 C016 1.546(4) . ?
C011 H011 0.9500 . ?
C012 C12 1.536(7) . ?
C012 C17 1.538(8) . ?
C012 C10 1.513(7) . ?
C012 C14 1.597(19) . ?
C012 C15 1.516(19) . ?
C012 C16 1.51(2) . ?
C013 H013 0.9500 . ?
C014 H014 0.9500 . ?
C015 C11 1.537(12) . ?
C015 C8 1.467(9) . ?
C015 C22 1.542(10) . ?
C015 C23 1.515(16) . ?
C015 C9 1.597(15) . ?
C015 C24 1.443(14) . ?
C016 C20 1.509(8) . ?
C016 C19 1.514(8) . ?
C016 C18 1.551(9) . ?
C016 C21 1.557(19) . ?
C016 C13 1.536(19) . ?
C016 C7 1.483(19) . ?
C017 C3 1.522(7) . ?
C017 C5 1.516(7) . ?
C017 C1 1.541(9) . ?
C017 C6 1.54(2) . ?
C017 C4 1.53(2) . ?
C017 C2 1.51(2) . ?
C018 H01A 0.9799 . ?
C018 H01B 0.9798 . ?
C018 H01C 0.9802 . ?
N019 C01F 1.335(9) . ?
N019 C01N 1.437(9) . ?
N019 C01R 1.452(10) . ?
C01A H01D 0.9801 . ?
C01A H01E 0.9799 . ?
C01A H01F 0.9803 . ?
C12 H12A 0.9798 . ?
C12 H12B 0.9799 . ?
C12 H12C 0.9799 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9802 . ?
C3 H3C 0.9800 . ?
O01D C01F 1.221(9) . ?
C5 H5A 0.9801 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C01F H01G 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9799 . ?
C20 H20C 0.9799 . ?
C01H H01N 0.9801 . ?
C01H H01O 0.9801 . ?
C01H H01P 0.9799 . ?
C01H C01O 1.429(11) . ?
C17 H17A 0.9802 . ?
C17 H17B 0.9799 . ?
C17 H17C 0.9799 . ?
C19 H19A 0.9802 . ?
C19 H19B 0.9801 . ?
C19 H19C 0.9802 . ?
C1 H1A 0.9799 . ?
C1 H1B 0.9801 . ?
C1 H1C 0.9801 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C10 H10A 0.9802 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9797 . ?
C01N H01H 0.9799 . ?
C01N H01I 0.9801 . ?
C01N H01J 0.9800 . ?
C01O N01Q 1.141(11) . ?
C18 H18A 0.9804 . ?
C18 H18B 0.5562 . ?
C18 H18C 0.9800 . ?
C01R H01K 0.9800 . ?
C01R H01L 0.9800 . ?
C01R H01M 0.9801 . ?
C8 H8A 0.9803 . ?
C8 H8B 0.9801 . ?
C8 H8C 0.9798 . ?
C22 H22A 0.9803 . ?
C22 H22B 0.9802 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9801 . ?
C23 H23B 0.9802 . ?
C23 H23C 0.9451 . ?
C9 H9A 0.9797 . ?
C9 H9B 0.9801 . ?
C9 H9C 0.9802 . ?
C24 H24A 0.9799 . ?
C24 H24B 0.9801 . ?
C24 H24C 0.9802 . ?
C21 H21A 0.9801 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C13 H13A 0.9799 . ?
C13 H13B 0.9801 . ?
C13 H13C 0.9802 . ?
C7 H7A 0.9804 . ?
C7 H7B 0.9797 . ?
C7 H7C 0.9801 . ?
C14 H14A 0.9799 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9801 . ?
C15 H15A 0.9802 . ?
C15 H15B 0.9797 . ?
C15 H15C 0.9801 . ?
C16 H16A 0.9802 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9799 . ?
C6 H6A 0.9799 . ?
C6 H6B 0.9799 . ?
C6 H6C 0.9799 . ?
C4 H4A 0.9806 . ?
C4 H4B 0.9795 . ?
C4 H4C 0.9799 . ?
C2 H2A 0.9799 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9801 . ?

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
S004 Ag1 S006 125.52(2) . 5_666 ?
S004 Ag1 O007 129.68(5) . 5_666 ?
S004 Ag1 O00A 74.26(4) . . ?
S004 Ag1 O00B 131.06(5) . 5_666 ?
S004 Ag1 O00C 74.68(4) . . ?
S006 Ag1 O007 75.69(4) 5_666 5_666 ?
S006 Ag1 O00A 132.99(5) 5_666 . ?
S006 Ag1 O00B 77.21(4) 5_666 5_666 ?
S006 Ag1 O00C 130.94(5) 5_666 . ?
O007 Ag1 O00A 127.94(6) 5_666 . ?
O007 Ag1 O00C 61.01(6) 5_666 . ?
O00B Ag1 O007 95.73(7) 5_666 5_666 ?
O00B Ag1 O00A 62.01(6) 5_666 . ?
O00B Ag1 O00C 126.29(6) 5_666 . ?
O00C Ag1 O00A 93.53(6) . . ?
S005 Zr1 S003 128.14(2) 5_666 . ?
O007 Zr1 S003 137.49(6) 5_666 . ?
O007 Zr1 S005 69.20(5) 5_666 5_666 ?
O007 Zr1 O008 84.50(8) 5_666 . ?
O007 Zr1 O009 140.21(8) 5_666 . ?
O007 Zr1 O00B 127.51(7) 5_666 . ?
O008 Zr1 S003 70.69(5) . . ?
O008 Zr1 S005 70.22(6) . 5_666 ?
O009 Zr1 S003 69.93(6) . . ?
O009 Zr1 S005 71.07(6) . 5_666 ?
O009 Zr1 O008 80.32(8) . . ?
O009 Zr1 O00B 85.37(8) . . ?
O00A Zr1 S003 138.01(6) 5_666 . ?
O00A Zr1 S005 68.89(5) 5_666 5_666 ?
O00A Zr1 O007 82.66(8) 5_666 5_666 ?
O00A Zr1 O008 139.08(8) 5_666 . ?
O00A Zr1 O009 85.21(8) 5_666 . ?
O00A Zr1 O00B 76.24(7) 5_666 . ?
O00B Zr1 S003 68.72(5) . . ?
O00B Zr1 S005 138.95(6) . 5_666 ?
O00B Zr1 O008 139.41(8) . . ?
O00C Zr1 S003 69.38(5) . . ?
O00C Zr1 S005 138.33(6) . 5_666 ?
O00C Zr1 O007 75.07(7) . 5_666 ?
O00C Zr1 O008 85.95(8) . . ?
O00C Zr1 O009 139.30(8) . . ?
O00C Zr1 O00A 127.18(8) . 5_666 ?
O00C Zr1 O00B 80.62(8) . . ?
C00E S003 Zr1 95.40(9) . . ?
C00E S003 C00H 103.20(13) . . ?
C00H S003 Zr1 94.96(10) . . ?
C00K S004 Ag1 105.21(10) . . ?
C00K S004 C00N 102.74(13) . . ?
C00N S004 Ag1 104.91(9) . . ?
C00J S005 Zr1 95.42(9) . 5_666 ?
C00S S005 Zr1 95.97(10) . 5_666 ?
C00S S005 C00J 99.78(14) . . ?
C00L S006 Ag1 100.69(9) . 5_666 ?
C00L S006 C00T 102.79(14) . . ?
C00T S006 Ag1 103.41(10) . 5_666 ?
Zr1 O007 Ag1 107.22(7) 5_666 5_666 ?
C00F O007 Ag1 116.45(16) . 5_666 ?
C00F O007 Zr1 136.13(18) . 5_666 ?
C00P O008 Zr1 133.0(2) . . ?
C00W O009 Zr1 133.4(2) . . ?
Zr1 O00A Ag1 107.32(7) 5_666 . ?
C00D O00A Ag1 115.48(16) . . ?
C00D O00A Zr1 134.96(18) . 5_666 ?
Zr1 O00B Ag1 108.89(8) . 5_666 ?
C00I O00B Ag1 114.20(17) . 5_666 ?
C00I O00B Zr1 133.30(18) . . ?
Zr1 O00C Ag1 106.89(7) . . ?
C00Q O00C Ag1 117.40(17) . . ?
C00Q O00C Zr1 135.68(18) . . ?
O00A C00D C00J 121.8(3) . . ?
O00A C00D C00K 122.8(2) . . ?
C00K C00D C00J 115.4(2) . . ?
C00G C00E S003 120.6(2) . . ?
C00G C00E C00Q 122.2(3) . . ?
C00Q C00E S003 117.1(2) . . ?
O007 C00F C00S 121.2(3) . . ?
O007 C00F C00T 123.2(3) . . ?
C00T C00F C00S 115.6(3) . . ?
C00E C00G H00G 119.1 . . ?
C00O C00G C00E 121.9(3) . . ?
C00O C00G H00G 119.1 . . ?
C00I C00H S003 117.6(2) . . ?
C014 C00H S003 119.3(2) . . ?
C014 C00H C00I 123.1(3) . . ?
O00B C00I C00H 121.5(3) . . ?
O00B C00I C00L 123.7(3) . . ?
C00H C00I C00L 114.8(2) . . ?
C00D C00J S005 116.5(2) . . ?
C00M C00J S005 120.7(2) . . ?
C00M C00J C00D 122.7(3) . . ?
C00D C00K S004 121.2(2) . . ?
C00V C00K S004 117.8(2) . . ?
C00V C00K C00D 121.0(3) . . ?
C00I C00L S006 122.0(2) . . ?
C00Y C00L S006 116.8(2) . . ?
C00Y C00L C00I 121.2(3) . . ?
C00J C00M H00M 119.2 . . ?
C00J C00M C00R 121.6(3) . . ?
C00R C00M H00M 119.2 . . ?
C00Q C00N S004 120.7(2) . . ?
C00U C00N S004 117.7(2) . . ?
C00U C00N C00Q 121.6(3) . . ?
C00G C00O C00U 116.4(3) . . ?
C00G C00O C012 123.9(3) . . ?
C00U C00O C012 119.7(3) . . ?
O008 C00P C013 123.5(3) . . ?
O008 C00P C018 115.9(4) . . ?
C013 C00P C018 120.6(3) . . ?
O00C C00Q C00E 122.3(3) . . ?
O00C C00Q C00N 122.2(3) . . ?
C00N C00Q C00E 115.5(2) . . ?
C00M C00R C015 122.1(3) . . ?
C00V C00R C00M 116.2(3) . . ?
C00V C00R C015 121.7(3) . . ?
C00F C00S S005 117.5(2) . . ?
C011 C00S S005 119.9(2) . . ?
C011 C00S C00F 122.5(3) . . ?
C00F C00T S006 120.8(2) . . ?
C00X C00T S006 118.3(2) . . ?
C00X C00T C00F 120.8(3) . . ?
C00N C00U C00O 122.2(3) . . ?
C00N C00U H00U 118.9 . . ?
C00O C00U H00U 118.9 . . ?
C00K C00V H00V 118.5 . . ?
C00R C00V C00K 123.0(3) . . ?
C00R C00V H00V 118.5 . . ?
O009 C00W C013 124.2(3) . . ?
O009 C00W C01A 114.3(4) . . ?
C013 C00W C01A 121.6(4) . . ?
C00T C00X H00X 118.5 . . ?
C010 C00X C00T 122.9(3) . . ?
C010 C00X H00X 118.5 . . ?
C00L C00Y H00Y 118.5 . . ?
C00L C00Y C00Z 122.9(3) . . ?
C00Z C00Y H00Y 118.5 . . ?
C00Y C00Z C017 121.1(3) . . ?
C014 C00Z C00Y 116.1(3) . . ?
C014 C00Z C017 122.8(3) . . ?
C00X C010 C011 116.7(3) . . ?
C00X C010 C016 123.1(3) . . ?
C011 C010 C016 120.3(3) . . ?
C00S C011 C010 121.4(3) . . ?
C00S C011 H011 119.3 . . ?
C010 C011 H011 119.3 . . ?
C00O C012 C12 109.9(3) . . ?
C00O C012 C17 108.5(4) . . ?
C00O C012 C14 106.9(11) . . ?
C12 C012 C17 108.1(5) . . ?
C10 C012 C00O 112.6(4) . . ?
C10 C012 C12 107.9(5) . . ?
C10 C012 C17 109.8(6) . . ?
C15 C012 C00O 106.2(14) . . ?
C15 C012 C14 92(2) . . ?
C16 C012 C00O 118.3(14) . . ?
C16 C012 C14 92(2) . . ?
C16 C012 C15 132(2) . . ?
C00P C013 H013 117.2 . . ?
C00W C013 C00P 125.5(3) . . ?
C00W C013 H013 117.2 . . ?
C00H C014 C00Z 121.6(3) . . ?
C00H C014 H014 119.2 . . ?
C00Z C014 H014 119.2 . . ?
C00R C015 C22 106.0(4) . . ?
C00R C015 C9 107.4(6) . . ?
C11 C015 C00R 110.5(7) . . ?
C11 C015 C22 107.6(8) . . ?
C8 C015 C00R 114.7(4) . . ?
C8 C015 C11 110.5(8) . . ?
C8 C015 C22 107.1(8) . . ?
C23 C015 C00R 110.4(10) . . ?
C23 C015 C9 103.5(13) . . ?
C24 C015 C00R 111.8(7) . . ?
C24 C015 C23 119.8(15) . . ?
C24 C015 C9 102.5(13) . . ?
C010 C016 C18 107.7(4) . . ?
C010 C016 C21 105.9(11) . . ?
C20 C016 C010 112.8(4) . . ?
C20 C016 C19 109.1(6) . . ?
C20 C016 C18 109.4(6) . . ?
C19 C016 C010 110.2(4) . . ?
C19 C016 C18 107.5(6) . . ?
C13 C016 C010 105.3(12) . . ?
C13 C016 C21 99(2) . . ?
C7 C016 C010 111.8(17) . . ?
C7 C016 C21 124(2) . . ?
C7 C016 C13 109(2) . . ?
C00Z C017 C1 107.6(4) . . ?
C3 C017 C00Z 111.6(4) . . ?
C3 C017 C1 108.1(5) . . ?
C5 C017 C00Z 110.4(4) . . ?
C5 C017 C3 109.2(5) . . ?
C5 C017 C1 109.9(5) . . ?
C6 C017 C00Z 110.1(19) . . ?
C4 C017 C00Z 106(3) . . ?
C4 C017 C6 131(4) . . ?
C2 C017 C00Z 111(2) . . ?
C2 C017 C6 92.2(13) . . ?
C2 C017 C4 104(4) . . ?
C00P C018 H01A 109.5 . . ?
C00P C018 H01B 109.4 . . ?
C00P C018 H01C 109.6 . . ?
H01A C018 H01B 109.5 . . ?
H01A C018 H01C 109.5 . . ?
H01B C018 H01C 109.5 . . ?
C01F N019 C01N 119.5(7) . . ?
C01F N019 C01R 124.1(7) . . ?
C01N N019 C01R 116.4(7) . . ?
C00W C01A H01D 109.5 . . ?
C00W C01A H01E 109.5 . . ?
C00W C01A H01F 109.5 . . ?
H01D C01A H01E 109.5 . . ?
H01D C01A H01F 109.4 . . ?
H01E C01A H01F 109.5 . . ?
C012 C12 H12A 109.4 . . ?
C012 C12 H12B 109.6 . . ?
C012 C12 H12C 109.4 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C017 C3 H3A 109.3 . . ?
C017 C3 H3B 109.6 . . ?
C017 C3 H3C 109.4 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C017 C5 H5A 109.7 . . ?
C017 C5 H5B 109.6 . . ?
C017 C5 H5C 109.1 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N019 C01F H01G 116.9 . . ?
O01D C01F N019 126.2(8) . . ?
O01D C01F H01G 116.9 . . ?
C016 C20 H20A 108.6 . . ?
C016 C20 H20B 110.3 . . ?
C016 C20 H20C 109.6 . . ?
H20A C20 H20B 109.4 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H01N C01H H01O 109.5 . . ?
H01N C01H H01P 109.5 . . ?
H01O C01H H01P 109.5 . . ?
C01O C01H H01N 109.4 . . ?
C01O C01H H01O 109.6 . . ?
C01O C01H H01P 109.4 . . ?
C012 C17 H17A 108.7 . . ?
C012 C17 H17B 109.9 . . ?
C012 C17 H17C 109.9 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C016 C19 H19A 109.6 . . ?
C016 C19 H19B 109.9 . . ?
C016 C19 H19C 109.0 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.4 . . ?
H19B C19 H19C 109.4 . . ?
C017 C1 H1A 110.2 . . ?
C017 C1 H1B 109.0 . . ?
C017 C1 H1C 109.3 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C015 C11 H11A 117.1 . . ?
C015 C11 H11B 103.4 . . ?
C015 C11 H11C 107.6 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C012 C10 H10A 109.7 . . ?
C012 C10 H10B 109.0 . . ?
C012 C10 H10C 109.7 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N019 C01N H01H 109.2 . . ?
N019 C01N H01I 109.7 . . ?
N019 C01N H01J 109.4 . . ?
H01H C01N H01I 109.5 . . ?
H01H C01N H01J 109.5 . . ?
H01I C01N H01J 109.5 . . ?
N01Q C01O C01H 177.6(10) . . ?
C016 C18 H18A 109.9 . . ?
C016 C18 H18B 114.2 . . ?
C016 C18 H18C 109.7 . . ?
H18A C18 H18B 125.4 . . ?
H18A C18 H18C 109.4 . . ?
H18B C18 H18C 84.5 . . ?
N019 C01R H01K 109.5 . . ?
N019 C01R H01L 109.9 . . ?
N019 C01R H01M 109.1 . . ?
H01K C01R H01L 109.5 . . ?
H01K C01R H01M 109.5 . . ?
H01L C01R H01M 109.5 . . ?
C015 C8 H8A 109.3 . . ?
C015 C8 H8B 112.5 . . ?
C015 C8 H8C 106.6 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C015 C22 H22A 109.8 . . ?
C015 C22 H22B 115.7 . . ?
C015 C22 H22C 102.8 . . ?
H22A C22 H22B 109.4 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C015 C23 H23A 89.8 . . ?
C015 C23 H23B 149.7 . . ?
C015 C23 H23C 110.1 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 120.8 . . ?
H23B C23 H23C 80.5 . . ?
C015 C9 H9A 112.6 . . ?
C015 C9 H9B 105.0 . . ?
C015 C9 H9C 110.6 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C015 C24 H24A 114.1 . . ?
C015 C24 H24B 116.8 . . ?
C015 C24 H24C 96.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C016 C21 H21A 106.2 . . ?
C016 C21 H21B 112.0 . . ?
C016 C21 H21C 110.1 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C016 C13 H13A 106.0 . . ?
C016 C13 H13B 112.7 . . ?
C016 C13 H13C 109.7 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C016 C7 H7A 112.2 . . ?
C016 C7 H7B 108.0 . . ?
C016 C7 H7C 108.2 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.4 . . ?
H7B C7 H7C 109.5 . . ?
C012 C14 H14A 110.0 . . ?
C012 C14 H14B 108.0 . . ?
C012 C14 H14C 110.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C012 C15 H15A 111.5 . . ?
C012 C15 H15B 105.9 . . ?
C012 C15 H15C 111.0 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.4 . . ?
H15B C15 H15C 109.5 . . ?
C012 C16 H16A 104.6 . . ?
C012 C16 H16B 108.4 . . ?
C012 C16 H16C 115.2 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C017 C6 H6A 114.8 . . ?
C017 C6 H6B 109.2 . . ?
C017 C6 H6C 104.2 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C017 C4 H4A 108.1 . . ?
C017 C4 H4B 111.8 . . ?
C017 C4 H4C 108.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.5 . . ?
C017 C2 H2A 109.5 . . ?
C017 C2 H2B 118.3 . . ?
C017 C2 H2C 100.0 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S004 C00K C00D -8.7(3) . . . . ?
Ag1 S004 C00K C00V 169.6(2) . . . . ?
Ag1 S004 C00N C00Q 4.2(2) . . . . ?
Ag1 S004 C00N C00U -174.9(2) . . . . ?
Ag1 S006 C00L C00I -13.9(3) 5_666 . . . ?
Ag1 S006 C00L C00Y 164.9(2) 5_666 . . . ?
Ag1 S006 C00T C00F -5.2(3) 5_666 . . . ?
Ag1 S006 C00T C00X 176.1(2) 5_666 . . . ?
Ag1 O007 C00F C00S -177.0(2) 5_666 . . . ?
Ag1 O007 C00F C00T 3.8(3) 5_666 . . . ?
Ag1 O00A C00D C00J -173.0(2) . . . . ?
Ag1 O00A C00D C00K 7.3(3) . . . . ?
Ag1 O00B C00I C00H -172.5(2) 5_666 . . . ?
Ag1 O00B C00I C00L 7.1(3) 5_666 . . . ?
Ag1 O00C C00Q C00E -178.97(19) . . . . ?
Ag1 O00C C00Q C00N 2.4(3) . . . . ?
Zr1 S003 C00E C00G 174.6(2) . . . . ?
Zr1 S003 C00E C00Q -1.9(2) . . . . ?
Zr1 S003 C00H C00I 13.8(2) . . . . ?
Zr1 S003 C00H C014 -164.7(2) . . . . ?
Zr1 S005 C00J C00D 11.2(2) 5_666 . . . ?
Zr1 S005 C00J C00M -171.6(2) 5_666 . . . ?
Zr1 S005 C00S C00F -0.2(2) 5_666 . . . ?
Zr1 S005 C00S C011 -178.7(2) 5_666 . . . ?
Zr1 O007 C00F C00S -2.9(4) 5_666 . . . ?
Zr1 O007 C00F C00T 177.9(2) 5_666 . . . ?
Zr1 O008 C00P C013 2.5(5) . . . . ?
Zr1 O008 C00P C018 -177.6(3) . . . . ?
Zr1 O009 C00W C013 4.7(5) . . . . ?
Zr1 O009 C00W C01A -174.3(3) . . . . ?
Zr1 O00A C00D C00J -12.6(4) 5_666 . . . ?
Zr1 O00A C00D C00K 167.7(2) 5_666 . . . ?
Zr1 O00B C00I C00H -16.9(4) . . . . ?
Zr1 O00B C00I C00L 162.8(2) . . . . ?
Zr1 O00C C00Q C00E 3.5(4) . . . . ?
Zr1 O00C C00Q C00N -175.11(19) . . . . ?
S003 C00E C00G C00O -175.0(2) . . . . ?
S003 C00E C00Q O00C 0.2(4) . . . . ?
S003 C00E C00Q C00N 178.85(19) . . . . ?
S003 C00H C00I O00B -4.5(4) . . . . ?
S003 C00H C00I C00L 175.9(2) . . . . ?
S003 C00H C014 C00Z 179.5(3) . . . . ?
S004 C00K C00V C00R 179.2(2) . . . . ?
S004 C00N C00Q O00C -4.7(4) . . . . ?
S004 C00N C00Q C00E 176.6(2) . . . . ?
S004 C00N C00U C00O -178.2(2) . . . . ?
S005 C00J C00M C00R -177.3(2) . . . . ?
S005 C00S C011 C010 177.8(3) . . . . ?
S006 C00L C00Y C00Z 178.4(3) . . . . ?
S006 C00T C00X C010 179.6(3) . . . . ?
O007 C00F C00S S005 1.5(4) . . . . ?
O007 C00F C00S C011 180.0(3) . . . . ?
O007 C00F C00T S006 1.2(4) . . . . ?
O007 C00F C00T C00X 179.9(3) . . . . ?
O008 C00P C013 C00W -2.1(6) . . . . ?
O009 C00W C013 C00P -1.4(6) . . . . ?
O00A C00D C00J S005 -4.5(4) . . . . ?
O00A C00D C00J C00M 178.5(3) . . . . ?
O00A C00D C00K S004 1.1(4) . . . . ?
O00A C00D C00K C00V -177.1(3) . . . . ?
O00B C00I C00L S006 5.5(4) . . . . ?
O00B C00I C00L C00Y -173.2(3) . . . . ?
C00D C00J C00M C00R -0.3(5) . . . . ?
C00D C00K C00V C00R -2.6(5) . . . . ?
C00E S003 C00H C00I -83.0(2) . . . . ?
C00E S003 C00H C014 98.5(3) . . . . ?
C00E C00G C00O C00U -3.2(5) . . . . ?
C00E C00G C00O C012 175.1(3) . . . . ?
C00F C00S C011 C010 -0.6(5) . . . . ?
C00F C00T C00X C010 0.9(5) . . . . ?
C00G C00E C00Q O00C -176.3(3) . . . . ?
C00G C00E C00Q C00N 2.3(4) . . . . ?
C00G C00O C00U C00N 1.2(5) . . . . ?
C00G C00O C012 C12 129.4(4) . . . . ?
C00G C00O C012 C17 -112.6(5) . . . . ?
C00G C00O C012 C10 9.1(7) . . . . ?
C00G C00O C012 C14 -49.7(18) . . . . ?
C00G C00O C012 C15 47(2) . . . . ?
C00G C00O C012 C16 -151(2) . . . . ?
C00H S003 C00E C00G -89.0(3) . . . . ?
C00H S003 C00E C00Q 94.5(2) . . . . ?
C00H C00I C00L S006 -174.8(2) . . . . ?
C00H C00I C00L C00Y 6.4(4) . . . . ?
C00I C00H C014 C00Z 1.1(5) . . . . ?
C00I C00L C00Y C00Z -2.7(5) . . . . ?
C00J S005 C00S C00F 96.4(2) . . . . ?
C00J S005 C00S C011 -82.1(3) . . . . ?
C00J C00D C00K S004 -178.6(2) . . . . ?
C00J C00D C00K C00V 3.2(4) . . . . ?
C00J C00M C00R C00V 1.1(5) . . . . ?
C00J C00M C00R C015 179.3(3) . . . . ?
C00K S004 C00N C00Q -105.6(2) . . . . ?
C00K S004 C00N C00U 75.3(2) . . . . ?
C00K C00D C00J S005 175.2(2) . . . . ?
C00K C00D C00J C00M -1.8(4) . . . . ?
C00L S006 C00T C00F -109.6(2) . . . . ?
C00L S006 C00T C00X 71.7(3) . . . . ?
C00L C00Y C00Z C014 -2.1(5) . . . . ?
C00L C00Y C00Z C017 176.2(4) . . . . ?
C00M C00R C00V C00K 0.3(5) . . . . ?
C00M C00R C015 C11 48.9(8) . . . . ?
C00M C00R C015 C8 174.6(8) . . . . ?
C00M C00R C015 C22 -67.4(8) . . . . ?
C00M C00R C015 C23 20.1(14) . . . . ?
C00M C00R C015 C9 132.2(10) . . . . ?
C00M C00R C015 C24 -116.0(15) . . . . ?
C00N S004 C00K C00D 100.9(2) . . . . ?
C00N S004 C00K C00V -80.9(3) . . . . ?
C00Q C00E C00G C00O 1.4(5) . . . . ?
C00Q C00N C00U C00O 2.7(5) . . . . ?
C00S S005 C00J C00D -85.8(2) . . . . ?
C00S S005 C00J C00M 91.3(3) . . . . ?
C00S C00F C00T S006 -178.0(2) . . . . ?
C00S C00F C00T C00X 0.7(4) . . . . ?
C00T S006 C00L C00I 92.6(3) . . . . ?
C00T S006 C00L C00Y -88.6(3) . . . . ?
C00T C00F C00S S005 -179.3(2) . . . . ?
C00T C00F C00S C011 -0.8(4) . . . . ?
C00T C00X C010 C011 -2.3(5) . . . . ?
C00T C00X C010 C016 178.3(3) . . . . ?
C00U C00N C00Q O00C 174.4(3) . . . . ?
C00U C00N C00Q C00E -4.3(4) . . . . ?
C00U C00O C012 C12 -52.4(5) . . . . ?
C00U C00O C012 C17 65.6(6) . . . . ?
C00U C00O C012 C10 -172.7(5) . . . . ?
C00U C00O C012 C14 128.5(18) . . . . ?
C00U C00O C012 C15 -134(2) . . . . ?
C00U C00O C012 C16 27(2) . . . . ?
C00V C00R C015 C11 -133.0(8) . . . . ?
C00V C00R C015 C8 -7.3(9) . . . . ?
C00V C00R C015 C22 110.7(8) . . . . ?
C00V C00R C015 C23 -161.8(13) . . . . ?
C00V C00R C015 C9 -49.7(10) . . . . ?
C00V C00R C015 C24 62.1(15) . . . . ?
C00X C010 C011 C00S 2.2(5) . . . . ?
C00X C010 C016 C20 2.4(8) . . . . ?
C00X C010 C016 C19 124.7(6) . . . . ?
C00X C010 C016 C18 -118.4(6) . . . . ?
C00X C010 C016 C21 -65(2) . . . . ?
C00X C010 C016 C13 39(2) . . . . ?
C00X C010 C016 C7 157(2) . . . . ?
C00Y C00Z C014 C00H 2.9(5) . . . . ?
C00Y C00Z C017 C3 165.5(5) . . . . ?
C00Y C00Z C017 C5 43.8(6) . . . . ?
C00Y C00Z C017 C1 -76.1(6) . . . . ?
C00Y C00Z C017 C6 -13(3) . . . . ?
C00Y C00Z C017 C4 133(3) . . . . ?
C00Y C00Z C017 C2 -114(3) . . . . ?
C011 C010 C016 C20 -176.9(7) . . . . ?
C011 C010 C016 C19 -54.7(7) . . . . ?
C011 C010 C016 C18 62.3(6) . . . . ?
C011 C010 C016 C21 116(2) . . . . ?
C011 C010 C016 C13 -140(2) . . . . ?
C011 C010 C016 C7 -22(2) . . . . ?
C012 C00O C00U C00N -177.1(3) . . . . ?
C014 C00H C00I O00B 174.0(3) . . . . ?
C014 C00H C00I C00L -5.7(4) . . . . ?
C014 C00Z C017 C3 -16.3(7) . . . . ?
C014 C00Z C017 C5 -138.0(5) . . . . ?
C014 C00Z C017 C1 102.1(6) . . . . ?
C014 C00Z C017 C6 165(3) . . . . ?
C014 C00Z C017 C4 -49(3) . . . . ?
C014 C00Z C017 C2 64(3) . . . . ?
C015 C00R C00V C00K -177.9(3) . . . . ?
C016 C010 C011 C00S -178.5(3) . . . . ?
C017 C00Z C014 C00H -175.4(4) . . . . ?
C018 C00P C013 C00W 178.0(4) . . . . ?
C01A C00W C013 C00P 177.6(4) . . . . ?
C01N N019 C01F O01D 1.6(11) . . . . ?
C01R N019 C01F O01D -179.2(8) . . . . ?

_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 1.753
_oxdiff_exptl_absorpt_empirical_full_min 0.544
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ZrAg3
_database_code_depnum_ccdc_archive 'CCDC 2290843'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT241_ZrAg3               
; 
PROBLEM: High MainMol Ueq as Compared to Neighbors of O9 Check.
RESPONSE:The carbon on the tert-butyl group is disordered.
;
_vrf_PLAT342_ZrAg3               
; 
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.0258 Ang. 
RESPONSE:The carbon on the tert-butyl group is disordered.
;
# end Validation Reply Form
_audit_creation_date             2023-07-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C87 H92 Ag3 O11 S8 Zr)'
_chemical_formula_sum            'C174 H184 Ag6 O22 S16 Zr2'
_chemical_formula_weight         3969.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ag Ag 0.0782 3.3823 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2925 0.4295 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.3750 1.7612 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   21.2954(4)
_cell_length_b                   42.6550(9)
_cell_length_c                   26.1848(5)
_cell_angle_alpha                90
_cell_angle_beta                 109.152(2)
_cell_angle_gamma                90
_cell_volume                     22468.6(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150.0
_cell_measurement_reflns_used    76420
_cell_measurement_theta_min      1.8580
_cell_measurement_theta_max      56.6720
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.467
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8088
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            39326
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        52.982
_diffrn_reflns_theta_max         52.982
_diffrn_reflns_theta_min         2.113
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                28277
_reflns_number_total             39326
_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.485
_refine_diff_density_min         -1.058
_refine_diff_density_rms         0.174
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1933
_refine_ls_number_reflns         39326
_refine_ls_number_restraints     2156
_refine_ls_R_factor_all          0.1801
_refine_ls_R_factor_gt           0.1535
_refine_ls_restrained_S_all      1.167
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0500P)²+120.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3093
_refine_ls_wR_factor_ref         0.3258
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.47(2)
 0.53(2)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C150-C170 = C150-C145 = C150-C146 = C9-C96 = C71-C96 = C69-C96 = C168-C174 =
 C162-C174 = C45-C174 = C63-C144 = C143-C144 = C144-C148 = C154-C172 = C108-
 C154 = C161-C154 = C140-C90 = C100-C90 = C158-C90 = C147-C152 = C113-C152 =
 C105-C152 = C138-C43 = C171-C138 = C173-C138 = C165-C163 = C41-C163 = C83-C163
 = C167-C85 = C167-C169 = C167-C21 = C160-C139 = C139-C137 = C142-C139 = C15-
 C98 = C176-C98 = C103-C98 = C123-C38 = C86-C38 = C106-C38 = C127-C117 = C37-
 C117 = C117-C73 = C23-C141 = C29-C23 = C35-C23 = C166-C164 = C81-C164 = C31-
 C164
 1.5 with sigma of 0.02
 C156-C134
 1.5 with sigma of 0.02
 O17-C156 = C156-O21
 1.25 with sigma of 0.02
 C19-C167 = C23-C109 = C79-C139 = C90-C89 = C154-C49 = C152-C2 = C164-C136 =
 C163-C118 = C138-C58 = C144-C129 = C98-C61 = C38-C28 = C96-C84 = C174-C88 =
 C150-C131
 1.5 with sigma of 0.02
 H8-H15B
 2.1 with sigma of 0.02
 H14D-H55
 2.1 with sigma of 0.02
 H51-H12D
 2.1 with sigma of 0.02
 H78-H14Q
 2.1 with sigma of 0.02
 O17-O21
 2.165 with sigma of 0.04
 C146-C170 \\sim C146-C131 \\sim C146-C145 \\sim C170-C131 \\sim C170-C145
\\sim C131-C145
 with sigma of 0.04
 C154-C172 \\sim C154-C49 \\sim C154-C161 \\sim C154-C108
 with sigma of 0.02
 C176-C103 \\sim C176-C15 \\sim C103-C15 \\sim C87-C175 \\sim C87-C11 \\sim
C175-C11
 with sigma of 0.04
 C172-C49 \\sim C172-C161 \\sim C172-C108 \\sim C49-C161 \\sim C49-C108 \\sim
C161-C108
 with sigma of 0.04
 C98-C176 \\sim C98-C103 \\sim C98-C15 \\sim C98-C61 \\sim C98-C87 \\sim
C98-C175 \\sim C98-C11
 with sigma of 0.02
 C150-C146 \\sim C150-C170 \\sim C150-C131 \\sim C150-C145
 with sigma of 0.02
 C109-C29 \\sim C109-C35 \\sim C109-C141 \\sim C29-C35 \\sim C29-C141 \\sim
C35-C141
 with sigma of 0.04
 C23-C109 \\sim C23-C29 \\sim C23-C35 \\sim C23-C141
 with sigma of 0.02
 C19-C21 \\sim C19-C169 \\sim C19-C85 \\sim C21-C169 \\sim C21-C85 \\sim
C169-C85
 with sigma of 0.04
 C167-C19 \\sim C167-C21 \\sim C167-C169 \\sim C167-C85
 with sigma of 0.02
 C118-C41 \\sim C118-C165 \\sim C118-C83 \\sim C41-C165 \\sim C41-C83 \\sim
C165-C83
 with sigma of 0.04
 C163-C118 \\sim C163-C41 \\sim C163-C165 \\sim C163-C83
 with sigma of 0.02
 C127-C73 \\sim C127-C37 \\sim C127-C20 \\sim C73-C37 \\sim C73-C20 \\sim
C37-C20
 with sigma of 0.04
 C176-C103 \\sim C176-C15 \\sim C176-C61 \\sim C103-C15 \\sim C103-C61 \\sim
C15-C61
 with sigma of 0.04
 C84-C69 \\sim C84-C71 \\sim C84-C9 \\sim C69-C71 \\sim C69-C9 \\sim C71-C9
 with sigma of 0.04
 C148-C63 \\sim C148-C129 \\sim C148-C143 \\sim C63-C143
 with sigma of 0.04
 C105-C113 \\sim C105-C2 \\sim C105-C147 \\sim C113-C2 \\sim C113-C147 \\sim
C2-C147
 with sigma of 0.04
 C28-C86 \\sim C28-C106 \\sim C28-C123 \\sim C86-C106 \\sim C86-C123 \\sim
C106-C123
 with sigma of 0.04
 C162-C168 \\sim C162-C45 \\sim C162-C88 \\sim C168-C45 \\sim C168-C88 \\sim
C45-C88
 with sigma of 0.04
 C100-C140 \\sim C100-C158 \\sim C100-C89 \\sim C140-C158 \\sim C140-C89 \\sim
C158-C89
 with sigma of 0.04
 C58-C171 \\sim C58-C43 \\sim C58-C173 \\sim C171-C43 \\sim C171-C173 \\sim
C43-C173
 with sigma of 0.04
 C90-C100 \\sim C90-C140 \\sim C90-C158 \\sim C90-C89
 with sigma of 0.02
 C138-C58 \\sim C138-C171 \\sim C138-C43 \\sim C138-C173
 with sigma of 0.02
 C152-C105 \\sim C152-C113 \\sim C152-C2 \\sim C152-C147
 with sigma of 0.02
 C139-C160 \\sim C139-C137 \\sim C139-C79 \\sim C139-C142
 with sigma of 0.02
 C144-C148 \\sim C144-C63 \\sim C144-C129 \\sim C144-C143
 with sigma of 0.02
 C98-C176 \\sim C98-C103 \\sim C98-C15 \\sim C98-C61
 with sigma of 0.02
 C38-C28 \\sim C38-C86 \\sim C38-C106 \\sim C38-C123
 with sigma of 0.02
 C117-C127 \\sim C117-C73 \\sim C117-C37 \\sim C117-C20
 with sigma of 0.02
 C166-C31 \\sim C166-C81 \\sim C166-C136 \\sim C31-C81 \\sim C31-C136 \\sim
C81-C136
 with sigma of 0.04
 C174-C162 \\sim C174-C168 \\sim C174-C45 \\sim C174-C88
 with sigma of 0.02
 C164-C166 \\sim C164-C31 \\sim C164-C81 \\sim C164-C136
 with sigma of 0.02
 C96-C84 \\sim C96-C69 \\sim C96-C71 \\sim C96-C9
 with sigma of 0.02
 C160-C137 \\sim C160-C79 \\sim C160-C142 \\sim C137-C79 \\sim C137-C142 \\sim
C79-C142
 with sigma of 0.04
4. Restrained planarity
 O17, O9, O21, C124, C126, C128, C130, C132, C134, C156
 with sigma of 0.1
5. Rigid bond restraints
 C1, C4, C6, C8, C10, C12, C14, C16, C18, C20, C22, C24, C26, C28, C30, C32,
 C34, C36, C38, C40, C42, C44, C46, C48, C50, C52, C54, C56, C58, C60, C62, C64,
  C66, C68, C70, C72, C74, C76, C78, C80, C82, C84, C86, C88, C90, C92, C94,
 C96, C98, C100, C102, C104, C106, C108, C110, C112, C114, C116, C118, C120,
 C122, C124, C126, C128, C130, C132, C134, C136, C138, C140, C142, C144, C146,
 C148, C150, C152, C154, C156, C158, C160, C162, C164, C166, C168, C170, C172,
 C174, C176, C177, C89, C45, C91, C23, C93, C47, C95, C3, C97, C49, C99, C25,
 C101, C51, C103, C13, C105, C53, C107, C27, C109, C55, C111, C7, C113, C57,
 C115, C29, C117, C59, C119, C15, C121, C61, C123, C31, C125, C63, C127, C2,
 C129, C65, C131, C33, C133, C67, C135, C17, C137, C69, C139, C35, C141, C71,
 C143, C9, C145, C73, C147, C37, C149, C75, C151, C19, C153, C77, C155, C39,
 C157, C79, C159, C5, C161, C81, C163, C41, C165, C83, C167, C21, C169, C85,
 C171, C43, C173, C87, C175, C11
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O9, C124, C134, C128, C130, C132, O21, O17, C156, C126
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.02
 C37, C117, C73, C127
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C164, C166, C81, C31, C136, C1, C119, C94, C104, C65
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
6. Uiso/Uaniso restraints and constraints
C1 \\sim C4 \\sim C6 \\sim C8 \\sim C10 \\sim C12 \\sim C14 \\sim C16 \\sim C18
\\sim C20 \\sim C22 \\sim C24 \\sim C26 \\sim C28 \\sim C30 \\sim C32 \\sim C34
\\sim C36 \\sim C38 \\sim C40 \\sim C42 \\sim C44 \\sim C46 \\sim C48 \\sim C50
\\sim C52 \\sim C54 \\sim C56 \\sim C58 \\sim C60 \\sim C62 \\sim C64 \\sim C66
\\sim C68 \\sim C70 \\sim C72 \\sim C74 \\sim C76 \\sim C78 \\sim C80 \\sim C82
\\sim C84 \\sim C86 \\sim C88 \\sim C90 \\sim C92 \\sim C94 \\sim C96 \\sim C98
\\sim C100 \\sim C102 \\sim C104 \\sim C106 \\sim C108 \\sim C110 \\sim C112
\\sim C114 \\sim C116 \\sim C118 \\sim C120 \\sim C122 \\sim C124 \\sim C126
\\sim C128 \\sim C130 \\sim C132 \\sim C134 \\sim C136 \\sim C138 \\sim C140
\\sim C142 \\sim C144 \\sim C146 \\sim C148 \\sim C150 \\sim C152 \\sim C154
\\sim C156 \\sim C158 \\sim C160 \\sim C162 \\sim C164 \\sim C166 \\sim C168
\\sim C170 \\sim C172 \\sim C174 \\sim C176 \\sim C177 \\sim C89 \\sim C45
\\sim C91 \\sim C23 \\sim C93 \\sim C47 \\sim C95 \\sim C3 \\sim C97 \\sim C49
\\sim C99 \\sim C25 \\sim C101 \\sim C51 \\sim C103 \\sim C13 \\sim C105 \\sim
C53 \\sim C107 \\sim C27 \\sim C109 \\sim C55 \\sim C111 \\sim C7 \\sim C113
\\sim C57 \\sim C115 \\sim C29 \\sim C117 \\sim C59 \\sim C119 \\sim C15 \\sim
C121 \\sim C61 \\sim C123 \\sim C31 \\sim C125 \\sim C63 \\sim C127 \\sim C2
\\sim C129 \\sim C65 \\sim C131 \\sim C33 \\sim C133 \\sim C67 \\sim C135 \\sim
C17 \\sim C137 \\sim C69 \\sim C139 \\sim C35 \\sim C141 \\sim C71 \\sim C143
\\sim C9 \\sim C145 \\sim C73 \\sim C147 \\sim C37 \\sim C149 \\sim C75 \\sim
C151 \\sim C19 \\sim C153 \\sim C77 \\sim C155 \\sim C39 \\sim C157 \\sim C79
\\sim C159 \\sim C5 \\sim C161 \\sim C81 \\sim C163 \\sim C41 \\sim C165 \\sim
C83 \\sim C167 \\sim C21 \\sim C169 \\sim C85 \\sim C171 \\sim C43 \\sim C173
\\sim C87 \\sim C175 \\sim C11: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08 within 2A
O17 \\sim C156 \\sim O21 \\sim C134 \\sim C130 \\sim C128 \\sim C126 \\sim C124
\\sim O9 \\sim C132: within 2A with sigma of 0.001 and sigma for terminal atoms
of 0.01 within 2A
O1 \\sim C112 \\sim C110 \\sim C118 \\sim C116 \\sim C114 \\sim C163 \\sim C165
\\sim C41 \\sim C83: within 2A with sigma of 0.01 and sigma for terminal atoms
of 0.02 within 2A
C73 \\sim C117 \\sim C37 \\sim C127: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
O19 \\sim C64 \\sim C66 \\sim C62: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 2A
Uanis(C43) \\sim Ueq, Uanis(C138) \\sim Ueq, Uanis(C173) \\sim Ueq, Uanis(C171)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C164) \\sim Ueq, Uanis(C31) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C166)
\\sim Ueq, Uanis(C136) \\sim Ueq, Uanis(C119) \\sim Ueq, Uanis(C1) \\sim Ueq,
Uanis(C104) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) \\sim Ueq, Uanis(C106) \\sim Ueq, Uanis(C86) \\sim Ueq, Uanis(C123)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C167) \\sim Ueq, Uanis(C85) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C169)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C96) \\sim Ueq, Uanis(C71) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C69)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
7. Others
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C175)=Sof(H17J)=Sof(H17K)=
 Sof(H17L)=Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=1-FVAR(1)
 Sof(C176)=Sof(H17A)=Sof(H17B)=Sof(H17C)=Sof(C103)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=FVAR(1)
 Fixed X: C146(0.296909) C170(0.35019) C145(0.378921)
 Fixed Y: C146(0.51293) C170(0.46217) C145(0.5074)
 Fixed Z: C146(0.01423) C170(0.011311) C145(-0.03113)
8.a Riding coordinates:
 C108(H10J,H10K,H10L), C146(H14J,H14K,H14L), C170(H17M,H17N,H17O), C172(H17P,
 H17Q,H17R), C35(H35A,H35B,H35C), C145(H14S,H14T,H14U), C165(H16M,H16N,H16O),
 C21(H21A,H21B,H21C), C169(H16P,H16Q,H16R), C87(H87A,H87B,H87C), C175(H17J,H17K,
 H17L)
8.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C12(H12), C18(H18), C22(H22), C24(H24), C30(H30), C32(H32),
 C42(H42), C44(H44), C46(H46), C48(H48), C52(H52), C56(H56), C60(H60), C70(H70),
  C76(H76), C78(H78), C116(H116), C120(H120), C122(H122), C126(H126),
 C128(H128), C130(H130), C132(H132), C177(H177), C91(H91), C97(H97), C99(H99),
 C51(H51), C27(H27), C55(H55), C119(H119), C125(H125), C33(H33), C17(H17),
 C151(H151), C153(H153), C157(H157), C159(H159)
8.c Fitted hexagon refined as free rotating group:
 C40(C42,C44,C46,C48,C50), C56(C58,C60,C62,C64,C66), C110(C112,C114,C116,C118,
 C120), C124(C126,C128,C130,C132,C134), C95(C3,C97,C49,C99,C25), C53(C107,C27,
 C109,C55,C111), C131(C33,C133,C67,C135,C17), C149(C75,C151,C19,C153,C77),
 C155(C39,C157,C79,C159,C5)
8.d Idealised Me refined as rotating group:
 C86(H86A,H86B,H86C), C100(H10D,H10E,H10F), C106(H10G,H10H,H10I), C140(H14G,
 H14H,H14I), C142(H14A,H14B,H14C), C148(H14M,H14N,H14O), C158(H15D,H15E,H15F),
 C160(H16A,H16B,H16C), C162(H16D,H16E,H16F), C166(H16G,H16H,H16I), C168(H16J,
 H16K,H16L), C176(H17A,H17B,H17C), C45(H45A,H45B,H45C), C103(H10A,H10B,H10C),
 C105(H10M,H10N,H10O), C113(H11D,H11E,H11F), C29(H29A,H29B,H29C), C15(H15A,H15B,
 H15C), C123(H12A,H12B,H12C), C31(H31A,H31B,H31C), C63(H63A,H63B,H63C),
 C127(H12D,H12E,H12F), C137(H13A,H13B,H13C), C69(H69A,H69B,H69C), C141(H14D,
 H14E,H14F), C71(H71A,H71B,H71C), C143(H14P,H14Q,H14R), C9(H9A,H9B,H9C),
 C73(H73A,H73B,H73C), C147(H14V,H14W,H14X), C37(H37A,H37B,H37C), C161(H16S,H16T,
 H16U), C81(H81A,H81B,H81C), C41(H41A,H41B,H41C), C83(H83A,H83B,H83C), C85(H85A,
 H85B,H85C), C171(H17D,H17E,H17F), C43(H43A,H43B,H43C), C173(H17G,H17H,H17I),
 C11(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag6 Ag 0.58795(6) 0.62483(3) 0.28794(4) 0.0869(3) Uani 1 1 d . . . . .
Ag8 Ag 0.44943(6) 0.58961(3) 0.36337(4) 0.0952(4) Uani 1 1 d . . . . .
Ag2 Ag 0.53298(7) 0.50975(3) 0.30348(5) 0.1031(4) Uani 1 1 d . . . . .
Ag5 Ag 0.45757(6) 0.69242(4) 0.36114(5) 0.1100(4) Uani 1 1 d . . . . .
Ag3 Ag 0.30651(7) 0.76650(4) 0.30849(6) 0.1285(6) Uani 1 1 d . . . . .
Ag7 Ag 0.49642(8) 0.76650(4) 0.48611(6) 0.1445(7) Uani 1 1 d . . . . .
Zr1 Zr 0.65039(8) 0.55021(4) 0.24268(6) 0.1024(5) Uani 1 1 d . . . . .
Zr4 Zr 0.35666(12) 0.82341(6) 0.42550(9) 0.1783(11) Uani 1 1 d . . . . .
S1 S 0.53433(19) 0.70944(11) 0.31302(16) 0.0981(12) Uani 1 1 d . . . . .
S4 S 0.34043(19) 0.59481(10) 0.28940(13) 0.0860(10) Uani 1 1 d . . . . .
S6 S 0.5176(2) 0.65499(10) 0.20742(15) 0.0983(12) Uani 1 1 d . . . . .
S8 S 0.52190(19) 0.59135(10) 0.46143(13) 0.0899(11) Uani 1 1 d . . . . .
S10 S 0.3997(2) 0.65313(12) 0.40087(17) 0.1126(14) Uani 1 1 d . . . . .
S12 S 0.7863(2) 0.54002(12) 0.3141(2) 0.1194(16) Uani 1 1 d . . . . .
S14 S 0.5912(3) 0.54696(14) 0.12648(18) 0.1287(18) Uani 1 1 d . . . . .
S16 S 0.6010(3) 0.48165(12) 0.3884(2) 0.1184(15) Uani 1 1 d . . . . .
S2 S 0.4363(2) 0.48624(11) 0.22709(18) 0.1100(13) Uani 1 1 d . . . . .
S9 S 0.2009(2) 0.73847(17) 0.3047(2) 0.146(2) Uani 1 1 d . . . . .
S5 S 0.3261(2) 0.79242(14) 0.22888(19) 0.1251(17) Uani 1 1 d . . . . .
S11 S 0.4808(3) 0.74015(16) 0.56654(19) 0.155(3) Uani 1 1 d . . . . .
S3 S 0.6036(3) 0.79100(18) 0.4872(3) 0.183(3) Uani 1 1 d . . . . .
S13 S 0.2590(4) 0.8152(2) 0.4828(3) 0.220(4) Uani 1 1 d . . . . .
S7 S 0.4153(5) 0.88007(19) 0.3907(4) 0.223(4) Uani 1 1 d . . . . .
S15 S 0.68163(18) 0.65024(10) 0.36175(14) 0.0858(10) Uani 1 1 d . . . . .
O1 O 0.4614(8) 0.8181(4) 0.4430(6) 0.180(6) Uani 1 1 d . U . . .
O4 O 0.5947(5) 0.5995(3) 0.3765(3) 0.098(3) Uani 1 1 d . . . . .
O6 O 0.4441(6) 0.5522(3) 0.2644(4) 0.104(3) Uani 1 1 d . . . . .
O8 O 0.5449(5) 0.5482(2) 0.3772(4) 0.096(3) Uani 1 1 d . . . . .
O10 O 0.5855(5) 0.5896(3) 0.2122(4) 0.096(3) Uani 1 1 d . . . . .
O12 O 0.6813(6) 0.5870(3) 0.3008(4) 0.103(3) Uani 1 1 d . . . . .
O14 O 0.4740(5) 0.6072(2) 0.2768(4) 0.094(3) Uani 1 1 d . . . . .
O16 O 0.4195(5) 0.7489(3) 0.3131(4) 0.112(4) Uani 1 1 d . . . . .
O18 O 0.5580(6) 0.5244(3) 0.2185(4) 0.108(3) Uani 1 1 d . . . . .
O20 O 0.6508(6) 0.5240(2) 0.3109(4) 0.108(3) Uani 1 1 d . . . . .
O22 O 0.6852(7) 0.5091(3) 0.2183(5) 0.130(4) Uani 1 1 d . . . . .
O11 O 0.3407(5) 0.7179(3) 0.3682(5) 0.125(4) Uani 1 1 d . . . . .
O3 O 0.4313(7) 0.7179(3) 0.4513(5) 0.148(5) Uani 1 1 d . . . . .
O13 O 0.3558(7) 0.8194(4) 0.3429(6) 0.148(5) Uani 1 1 d . . . . .
O7 O 0.3874(6) 0.7878(3) 0.4862(5) 0.151(6) Uani 1 1 d . . . . .
O15 O 0.2844(7) 0.7887(4) 0.3869(5) 0.158(6) Uani 1 1 d . . . . .
O2 O 0.7420(9) 0.4725(5) 0.1851(8) 0.204(8) Uani 1 1 d . . . . .
O17 O 0.3849(11) 0.8559(5) 0.4906(8) 0.312(4) Uani 1 1 d D U . . .
O9 O 0.2839(12) 0.8550(5) 0.3972(8) 0.313(4) Uani 1 1 d . U . . .
O19 O 0.5099(6) 0.7531(4) 0.3949(5) 0.148(4) Uani 1 1 d . U . . .
O5 O 0.7134(7) 0.5707(3) 0.2067(5) 0.128(4) Uani 1 1 d . . . . .
O21 O 0.3998(12) 0.9019(5) 0.5325(9) 0.333(6) Uani 1 1 d D U . . .
C1 C 0.3715(12) 0.8513(6) 0.2200(11) 0.167(5) Uani 1 1 d . U . . .
H1 H 0.363539 0.844876 0.183640 0.201 Uiso 1 1 calc R U . . .
C4 C 0.4376(8) 0.6495(4) 0.2133(6) 0.091(4) Uani 1 1 d . U . . .
C6 C 0.3715(8) 0.5110(4) 0.2279(6) 0.096(4) Uani 1 1 d . U . . .
C8 C 0.5039(7) 0.7399(4) 0.2136(7) 0.101(4) Uani 1 1 d . U . . .
H8 H 0.540408 0.728599 0.209443 0.121 Uiso 1 1 calc DR U . . .
C10 C 0.3285(7) 0.5598(4) 0.2537(5) 0.086(3) Uani 1 1 d . U . . .
C12 C 0.5839(7) 0.5423(4) 0.5238(6) 0.106(4) Uani 1 1 d . U . . .
H12 H 0.580055 0.554842 0.552606 0.128 Uiso 1 1 calc R U . . .
C14 C 0.6106(7) 0.6186(4) 0.4177(5) 0.086(3) Uani 1 1 d . U . . .
C16 C 0.5585(9) 0.6013(5) 0.1638(6) 0.114(5) Uani 1 1 d . U . . .
C18 C 0.2636(8) 0.5463(4) 0.2336(6) 0.093(3) Uani 1 1 d . U . . .
H18 H 0.227385 0.558963 0.234649 0.111 Uiso 1 1 calc R U . . .
C20 C 0.6532(7) 0.6623(4) 0.5072(5) 0.092(3) Uani 1 1 d D U . . .
C22 C 0.3045(9) 0.5007(4) 0.2095(6) 0.101(4) Uani 1 1 d . U . . .
H22 H 0.297174 0.480546 0.192974 0.121 Uiso 1 1 calc R U . . .
C24 C 0.3078(7) 0.6437(3) 0.2156(5) 0.085(3) Uani 1 1 d . U . . .
H24 H 0.263811 0.642139 0.216857 0.102 Uiso 1 1 calc R U . . .
C26 C 0.6541(6) 0.6449(4) 0.4168(5) 0.083(3) Uani 1 1 d . U . . .
C28 C 0.3216(7) 0.6661(4) 0.1825(5) 0.098(4) Uani 1 1 d D U . . .
C30 C 0.4158(7) 0.7741(4) 0.1815(6) 0.100(4) Uani 1 1 d . U . . .
H30 H 0.389259 0.786996 0.153097 0.120 Uiso 1 1 calc R U . . .
C32 C 0.6153(8) 0.4960(5) 0.4964(8) 0.118(5) Uani 1 1 d . U . . .
H32 H 0.631710 0.475212 0.503561 0.141 Uiso 1 1 calc R U . . .
C34 C 0.5940(7) 0.5073(4) 0.4395(7) 0.108(4) Uani 1 1 d . U . . .
C36 C 0.3979(7) 0.7719(4) 0.2263(6) 0.093(4) Uani 1 1 d . U . . .
C38 C 0.2654(6) 0.6871(3) 0.1498(5) 0.099(4) Uani 1 1 d D U . . .
C40 C 0.7630(9) 0.5252(4) 0.1779(7) 0.153(6) Uani 1 1 d G U . . .
C42 C 0.7999(10) 0.5147(4) 0.1464(8) 0.219(9) Uani 1 1 d G U . . .
H42 H 0.804362 0.492877 0.141356 0.262 Uiso 1 1 calc R U . . .
C44 C 0.8304(10) 0.5362(5) 0.1221(8) 0.257(11) Uani 1 1 d G U . . .
H44 H 0.855649 0.528974 0.100490 0.309 Uiso 1 1 calc R U . . .
C46 C 0.8239(10) 0.5681(5) 0.1294(8) 0.265(10) Uani 1 1 d G U . . .
H46 H 0.844720 0.582784 0.112799 0.317 Uiso 1 1 calc R U . . .
C48 C 0.7869(10) 0.5787(3) 0.1610(8) 0.200(8) Uani 1 1 d G U . . .
H48 H 0.782502 0.600497 0.165974 0.240 Uiso 1 1 calc R U . . .
C50 C 0.7565(9) 0.5572(4) 0.1853(7) 0.172(7) Uani 1 1 d G U . . .
C52 C 0.5294(12) 0.5956(6) 0.0664(6) 0.145(6) Uani 1 1 d . U . . .
H52 H 0.538092 0.585509 0.037111 0.174 Uiso 1 1 calc R U . . .
C54 C 0.2260(10) 0.6998(6) 0.3269(7) 0.131(5) Uani 1 1 d . U . . .
C56 C 0.6886(6) 0.7696(3) 0.4333(5) 0.144(6) Uani 1 1 d G U . . .
H56 H 0.721417 0.781690 0.459273 0.172 Uiso 1 1 calc R U . . .
C58 C 0.7058(4) 0.7520(3) 0.3953(6) 0.140(5) Uani 1 1 d DG U . . .
C60 C 0.6577(6) 0.7343(3) 0.3574(5) 0.110(5) Uani 1 1 d G U . . .
H60 H 0.669455 0.722266 0.331418 0.132 Uiso 1 1 calc R U . . .
C62 C 0.5925(5) 0.7344(3) 0.3575(5) 0.129(5) Uani 1 1 d G U . . .
C64 C 0.5753(5) 0.7521(4) 0.3955(5) 0.140(4) Uani 1 1 d G U . . .
C66 C 0.6233(7) 0.7697(3) 0.4334(5) 0.152(5) Uani 1 1 d G U . . .
C68 C 0.3819(7) 0.5416(4) 0.2489(5) 0.083(3) Uani 1 1 d . U . . .
C70 C 0.8052(7) 0.6298(4) 0.4107(7) 0.107(5) Uani 1 1 d . U . . .
H70 H 0.807790 0.648563 0.430907 0.128 Uiso 1 1 calc R U . . .
C72 C 0.5681(7) 0.5375(4) 0.4299(6) 0.094(4) Uani 1 1 d . U . . .
C74 C 0.4267(7) 0.6254(3) 0.2482(5) 0.081(3) Uani 1 1 d . U . . .
C76 C 0.1872(10) 0.6733(7) 0.3206(8) 0.142(6) Uani 1 1 d . U . . .
H76 H 0.141644 0.676883 0.300917 0.171 Uiso 1 1 calc R U . . .
C78 C 0.4906(11) 0.6402(5) 0.1009(7) 0.140(6) Uani 1 1 d . U . . .
H78 H 0.470544 0.660395 0.094481 0.168 Uiso 1 1 calc DR U . . .
C80 C 0.5188(10) 0.6305(4) 0.1562(6) 0.118(5) Uani 1 1 d . U . . .
C82 C 0.5558(9) 0.5828(5) 0.1160(6) 0.119(5) Uani 1 1 d . U . . .
C84 C 0.2484(7) 0.5159(4) 0.2123(7) 0.111(4) Uani 1 1 d D U . . .
C86 C 0.2857(10) 0.7059(4) 0.1084(7) 0.142(6) Uani 1 1 d D U . . .
H86A H 0.327055 0.717245 0.126631 0.213 Uiso 1 1 calc R U . . .
H86B H 0.250538 0.720990 0.090646 0.213 Uiso 1 1 calc R U . . .
H86C H 0.292521 0.691713 0.081341 0.213 Uiso 1 1 calc R U . . .
C88 C 0.2011(8) 0.6427(5) 0.3372(8) 0.145(6) Uani 1 1 d D U . . .
C90 C 0.6433(7) 0.5010(4) 0.5940(5) 0.149(6) Uani 1 1 d D U . . .
C92 C 0.3124(9) 0.6646(5) 0.3716(7) 0.119(5) Uani 1 1 d . U . . .
C94 C 0.3704(12) 0.8398(6) 0.3066(11) 0.146(5) Uani 1 1 d . U . . .
C96 C 0.1771(7) 0.5050(4) 0.1915(6) 0.131(5) Uani 1 1 d D U . . .
C98 C 0.4912(8) 0.7620(4) 0.1240(6) 0.136(6) Uani 1 1 d D U . . .
C100 C 0.5949(10) 0.5088(7) 0.6229(7) 0.245(13) Uani 1 1 d D U . . .
H10D H 0.549455 0.505352 0.598566 0.368 Uiso 1 1 calc R U . . .
H10E H 0.600268 0.530881 0.634077 0.368 Uiso 1 1 calc R U . . .
H10F H 0.603478 0.495440 0.654837 0.368 Uiso 1 1 calc R U . . .
C102 C 0.7258(13) 0.5019(6) 0.1933(10) 0.145(7) Uani 1 1 d . U . . .
C104 C 0.3576(10) 0.8298(6) 0.2527(10) 0.139(4) Uani 1 1 d . U . . .
C106 C 0.2503(10) 0.7103(4) 0.1868(6) 0.148(6) Uani 1 1 d D U . . .
H10G H 0.248249 0.699586 0.219272 0.222 Uiso 1 1 calc R U . . .
H10H H 0.207408 0.720348 0.168289 0.222 Uiso 1 1 calc R U . . .
H10I H 0.285255 0.726319 0.197045 0.222 Uiso 1 1 calc R U . . .
C108 C 0.9217(9) 0.4773(7) 0.4926(11) 0.258(14) Uani 1 1 d D U . . .
H10J H 0.953138 0.470855 0.527600 0.386 Uiso 1 1 d R U . . .
H10K H 0.923048 0.500126 0.489100 0.386 Uiso 1 1 d R U . . .
H10L H 0.933848 0.467345 0.463440 0.386 Uiso 1 1 d R U . . .
C110 C 0.5771(14) 0.8284(4) 0.4551(7) 0.202(7) Uani 1 1 d G U . . .
C112 C 0.5114(12) 0.8384(6) 0.4378(8) 0.201(6) Uani 1 1 d G U . . .
C114 C 0.4950(9) 0.8678(6) 0.4141(8) 0.226(7) Uani 1 1 d G U . . .
C116 C 0.5445(15) 0.8871(4) 0.4077(8) 0.250(7) Uani 1 1 d G U . . .
H116 H 0.533320 0.907152 0.391519 0.300 Uiso 1 1 calc R U . . .
C118 C 0.6102(12) 0.8771(5) 0.4250(9) 0.268(7) Uani 1 1 d DG U . . .
C120 C 0.6266(9) 0.8477(6) 0.4487(8) 0.238(9) Uani 1 1 d G U . . .
H120 H 0.671490 0.840882 0.460578 0.285 Uiso 1 1 calc R U . . .
C122 C 0.2676(8) 0.6402(5) 0.3627(7) 0.120(5) Uani 1 1 d . U . . .
H122 H 0.284654 0.620002 0.375373 0.144 Uiso 1 1 calc R U . . .
C124 C 0.2754(12) 0.8868(4) 0.4088(10) 0.313(4) Uani 1 1 d G U . . .
C126 C 0.2233(11) 0.9023(6) 0.3710(7) 0.313(4) Uani 1 1 d G U . . .
H126 H 0.196158 0.891553 0.339800 0.376 Uiso 1 1 calc R U . . .
C128 C 0.2109(10) 0.9337(6) 0.3788(8) 0.314(4) Uani 1 1 d G U . . .
H128 H 0.175296 0.944289 0.352918 0.376 Uiso 1 1 calc R U . . .
C130 C 0.2506(13) 0.9494(4) 0.4244(10) 0.314(4) Uani 1 1 d G U . . .
H130 H 0.242137 0.970828 0.429745 0.376 Uiso 1 1 calc R U . . .
C132 C 0.3027(10) 0.9339(6) 0.4623(7) 0.313(4) Uani 1 1 d G U . . .
H132 H 0.329842 0.944630 0.493454 0.376 Uiso 1 1 calc R U . . .
C134 C 0.3151(9) 0.9025(6) 0.4545(8) 0.313(4) Uani 1 1 d DG U . . .
C136 C 0.3949(13) 0.8802(6) 0.2323(10) 0.183(5) Uani 1 1 d D U . . .
C138 C 0.7741(7) 0.7535(5) 0.3913(8) 0.169(6) Uani 1 1 d D U . . .
C140 C 0.6534(13) 0.4665(4) 0.5977(7) 0.219(10) Uani 1 1 d D U . . .
H14G H 0.673618 0.460446 0.635710 0.329 Uiso 1 1 calc R U . . .
H14H H 0.682726 0.460317 0.577426 0.329 Uiso 1 1 calc R U . . .
H14I H 0.610374 0.455926 0.582501 0.329 Uiso 1 1 calc R U . . .
C142 C 0.3681(8) 0.6076(5) 0.5854(9) 0.185(8) Uani 1 1 d D U . . .
H14A H 0.361657 0.594089 0.553738 0.277 Uiso 1 1 calc R U . . .
H14B H 0.334412 0.624158 0.576433 0.277 Uiso 1 1 calc R U . . .
H14C H 0.363936 0.595019 0.615419 0.277 Uiso 1 1 calc R U . . .
C144 C 0.4637(12) 0.6343(5) -0.0016(7) 0.214(9) Uani 1 1 d D U . . .
C146 C 0.296909 0.512930 0.014230 0.185(10) Uani 1 1 d D U . . .
H14J H 0.290000 0.531190 -0.009690 0.278 Uiso 1 1 d R U . . .
H14K H 0.260140 0.498120 -0.000140 0.278 Uiso 1 1 d R U . . .
H14L H 0.298600 0.519720 0.050430 0.278 Uiso 1 1 d R U . . .
C148 C 0.4109(15) 0.6129(7) -0.0358(9) 0.285(14) Uani 1 1 d D U . . .
H14M H 0.376825 0.625285 -0.062513 0.428 Uiso 1 1 calc R U . . .
H14N H 0.390542 0.601421 -0.012886 0.428 Uiso 1 1 calc R U . . .
H14O H 0.430770 0.597997 -0.054584 0.428 Uiso 1 1 calc R U . . .
C150 C 0.3618(5) 0.4972(2) 0.0176(4) 0.169(7) Uani 1 1 d D U . . .
C152 C 0.9288(6) 0.6163(4) 0.4641(7) 0.158(7) Uani 1 1 d D U . . .
C154 C 0.8523(7) 0.4673(5) 0.4891(7) 0.224(10) Uani 1 1 d D U . . .
C156 C 0.3693(11) 0.8840(6) 0.4940(9) 0.313(4) Uani 1 1 d D U . . .
C158 C 0.7073(9) 0.5173(6) 0.6205(7) 0.200(11) Uani 1 1 d D U . . .
H15D H 0.699039 0.539776 0.622998 0.300 Uiso 1 1 calc R U . . .
H15E H 0.736954 0.514209 0.599171 0.300 Uiso 1 1 calc R U . . .
H15F H 0.728116 0.508759 0.656899 0.300 Uiso 1 1 calc R U . . .
C160 C 0.4473(14) 0.6345(6) 0.6587(7) 0.252(13) Uani 1 1 d D U . . .
H16A H 0.445189 0.616992 0.682227 0.378 Uiso 1 1 calc R U . . .
H16B H 0.412401 0.649738 0.657504 0.378 Uiso 1 1 calc R U . . .
H16C H 0.490900 0.644704 0.672878 0.378 Uiso 1 1 calc R U . . .
C162 C 0.1786(11) 0.5860(5) 0.3480(10) 0.202(9) Uani 1 1 d D U . . .
H16D H 0.212294 0.579943 0.331749 0.303 Uiso 1 1 calc R U . . .
H16E H 0.143526 0.570121 0.339632 0.303 Uiso 1 1 calc R U . . .
H16F H 0.199355 0.587759 0.387240 0.303 Uiso 1 1 calc R U . . .
C164 C 0.4083(10) 0.9020(5) 0.1934(8) 0.206(6) Uani 1 1 d D U . . .
C166 C 0.4188(16) 0.8858(7) 0.1464(10) 0.258(9) Uani 1 1 d D U . . .
H16G H 0.454381 0.870265 0.159522 0.386 Uiso 1 1 calc R U . . .
H16H H 0.431211 0.901204 0.123704 0.386 Uiso 1 1 calc R U . . .
H16I H 0.377609 0.875236 0.125218 0.386 Uiso 1 1 calc R U . . .
C168 C 0.1225(9) 0.6134(6) 0.2647(8) 0.198(10) Uani 1 1 d D U . . .
H16J H 0.099275 0.632592 0.248086 0.297 Uiso 1 1 calc R U . . .
H16K H 0.091459 0.595713 0.255484 0.297 Uiso 1 1 calc R U . . .
H16L H 0.159461 0.609406 0.251082 0.297 Uiso 1 1 calc R U . . .
C170 C 0.350190 0.462170 0.011311 0.275(14) Uani 1 1 d D U . . .
H17M H 0.334400 0.454360 0.040140 0.412 Uiso 1 1 d R U . . .
H17N H 0.316770 0.457800 -0.023900 0.412 Uiso 1 1 d R U . . .
H17O H 0.391940 0.451670 0.013510 0.412 Uiso 1 1 d R U . . .
C172 C 0.8478(12) 0.4317(5) 0.4873(12) 0.299(15) Uani 1 1 d D U . . .
H17P H 0.876575 0.423100 0.468245 0.448 Uiso 1 1 d R U . . .
H17Q H 0.801675 0.425460 0.468415 0.448 Uiso 1 1 d R U . . .
H17R H 0.861815 0.423630 0.524335 0.448 Uiso 1 1 d R U . . .
C174 C 0.1489(7) 0.6174(5) 0.3252(8) 0.180(7) Uani 1 1 d D U . . .
C176 C 0.4318(12) 0.7565(11) 0.0746(8) 0.156(12) Uani 0.58(2) 1 d D U P A 1
H17A H 0.394095 0.768747 0.077351 0.234 Uiso 0.58(2) 1 calc R U P A 1
H17B H 0.420436 0.734186 0.071889 0.234 Uiso 0.58(2) 1 calc R U P A 1
H17C H 0.442168 0.763043 0.042377 0.234 Uiso 0.58(2) 1 calc R U P A 1
C177 C 0.6054(7) 0.6388(4) 0.5033(5) 0.088(3) Uani 1 1 d . U . . .
H177 H 0.586392 0.637203 0.531314 0.105 Uiso 1 1 calc R U . . .
C89 C 0.6129(7) 0.5132(5) 0.5374(6) 0.118(5) Uani 1 1 d D U . . .
C45 C 0.0955(10) 0.6263(6) 0.3492(11) 0.246(13) Uani 1 1 d D U . . .
H45A H 0.116245 0.636091 0.384604 0.368 Uiso 1 1 calc R U . . .
H45B H 0.071285 0.607484 0.353360 0.368 Uiso 1 1 calc R U . . .
H45C H 0.064545 0.641152 0.325097 0.368 Uiso 1 1 calc R U . . .
C91 C 0.3870(7) 0.6690(3) 0.1817(5) 0.083(3) Uani 1 1 d . U . . .
H91 H 0.396949 0.684489 0.159439 0.100 Uiso 1 1 calc R U . . .
C23 C 0.0399(9) 0.7468(6) 0.4157(10) 0.306(13) Uani 1 1 d D U . . .
C93 C 0.5855(6) 0.6186(4) 0.4620(5) 0.084(3) Uani 1 1 d . U . . .
C47 C 0.3573(7) 0.6227(4) 0.2480(5) 0.080(3) Uani 1 1 d . U . . .
C95 C 0.6997(5) 0.5085(3) 0.3549(4) 0.114(5) Uani 1 1 d G U . . .
C3 C 0.6840(5) 0.4896(3) 0.3923(5) 0.129(6) Uani 1 1 d G U . . .
C97 C 0.7345(7) 0.4762(3) 0.4348(5) 0.165(7) Uani 1 1 d G U . . .
H97 H 0.723851 0.463322 0.460325 0.197 Uiso 1 1 calc R U . . .
C49 C 0.8006(6) 0.4818(4) 0.4399(5) 0.205(8) Uani 1 1 d DG U . . .
C99 C 0.8162(4) 0.5007(3) 0.4025(6) 0.149(7) Uani 1 1 d G U . . .
H99 H 0.861411 0.504543 0.406031 0.179 Uiso 1 1 calc R U . . .
C25 C 0.7658(6) 0.5141(3) 0.3601(5) 0.118(5) Uani 1 1 d G U . . .
C101 C 0.5599(7) 0.5549(4) 0.4726(5) 0.088(4) Uani 1 1 d . U . . .
C51 C 0.6765(6) 0.6652(4) 0.4621(5) 0.085(3) Uani 1 1 d . U . . .
H51 H 0.707924 0.681053 0.462481 0.102 Uiso 1 1 calc DR U . . .
C103 C 0.5196(19) 0.7942(6) 0.1231(14) 0.156(11) Uani 0.58(2) 1 d D U P A 1
H10A H 0.531994 0.796571 0.090443 0.234 Uiso 0.58(2) 1 calc R U P A 1
H10B H 0.559080 0.796928 0.155132 0.234 Uiso 0.58(2) 1 calc R U P A 1
H10C H 0.486295 0.809994 0.123244 0.234 Uiso 0.58(2) 1 calc R U P A 1
C13 C 0.7384(7) 0.5951(4) 0.3378(7) 0.096(4) Uani 1 1 d . U . . .
C105 C 0.9255(9) 0.6467(5) 0.4922(11) 0.229(12) Uani 1 1 d D U . . .
H10M H 0.895185 0.644471 0.513133 0.344 Uiso 1 1 calc R U . . .
H10N H 0.909369 0.663368 0.465256 0.344 Uiso 1 1 calc R U . . .
H10O H 0.970003 0.652175 0.516547 0.344 Uiso 1 1 calc R U . . .
C53 C 0.2238(5) 0.7750(4) 0.3948(6) 0.169(8) Uani 1 1 d G U . . .
C107 C 0.2047(7) 0.7874(4) 0.4366(6) 0.195(8) Uani 1 1 d G U . . .
C27 C 0.1457(8) 0.7778(5) 0.4435(6) 0.234(10) Uani 1 1 d G U . . .
H27 H 0.132663 0.786241 0.472049 0.281 Uiso 1 1 calc R U . . .
C109 C 0.1057(6) 0.7557(4) 0.4087(7) 0.242(9) Uani 1 1 d DG U . . .
C55 C 0.1248(6) 0.7433(4) 0.3669(7) 0.208(9) Uani 1 1 d G U . . .
H55 H 0.097426 0.728210 0.343112 0.249 Uiso 1 1 calc DR U . . .
C111 C 0.1838(6) 0.7529(4) 0.3600(5) 0.179(8) Uani 1 1 d G U . . .
C7 C 0.4352(7) 0.7523(5) 0.2690(6) 0.104(5) Uani 1 1 d . U . . .
C113 C 0.9437(11) 0.5909(6) 0.5065(9) 0.220(11) Uani 1 1 d D U . . .
H11D H 0.981831 0.578499 0.504886 0.331 Uiso 1 1 calc R U . . .
H11E H 0.904882 0.577170 0.499711 0.331 Uiso 1 1 calc R U . . .
H11F H 0.954180 0.600382 0.542378 0.331 Uiso 1 1 calc R U . . .
C57 C 0.4890(8) 0.7353(4) 0.2628(6) 0.097(4) Uani 1 1 d . U . . .
C115 C 0.7440(8) 0.6211(4) 0.3686(7) 0.111(5) Uani 1 1 d . U . . .
C29 C 0.0478(17) 0.7441(10) 0.4748(11) 0.41(2) Uani 1 1 d D U . . .
H29A H 0.089396 0.733109 0.493672 0.621 Uiso 1 1 calc R U . . .
H29B H 0.010294 0.732281 0.478923 0.621 Uiso 1 1 calc R U . . .
H29C H 0.048892 0.765081 0.490243 0.621 Uiso 1 1 calc R U . . .
C117 C 0.6773(7) 0.6844(4) 0.5541(5) 0.126(5) Uani 1 1 d D U . . .
C59 C 0.7976(9) 0.5754(4) 0.3514(7) 0.113(5) Uani 1 1 d . U . . .
C119 C 0.4060(13) 0.8892(7) 0.2868(12) 0.179(5) Uani 1 1 d . U . . .
H119 H 0.421902 0.909753 0.298061 0.215 Uiso 1 1 calc R U . . .
C15 C 0.5441(16) 0.7381(7) 0.1256(13) 0.149(11) Uani 0.58(2) 1 d D U P A 1
H15A H 0.529750 0.717405 0.133523 0.223 Uiso 0.58(2) 1 calc R U P A 1
H15B H 0.585680 0.743884 0.153777 0.223 Uiso 0.58(2) 1 calc DR U P A 1
H15C H 0.551216 0.737602 0.090456 0.223 Uiso 0.58(2) 1 calc R U P A 1
C121 C 0.2947(9) 0.6959(6) 0.3560(8) 0.121(5) Uani 1 1 d . U . . .
C61 C 0.4705(7) 0.7588(4) 0.1733(5) 0.101(4) Uani 1 1 d D U . . .
C123 C 0.2057(8) 0.6678(4) 0.1194(7) 0.156(7) Uani 1 1 d D U . . .
H12A H 0.205566 0.664423 0.082329 0.234 Uiso 1 1 calc R U . . .
H12B H 0.165127 0.678903 0.118589 0.234 Uiso 1 1 calc R U . . .
H12C H 0.207673 0.647538 0.137445 0.234 Uiso 1 1 calc R U . . .
C31 C 0.4682(13) 0.9215(7) 0.2200(12) 0.277(9) Uani 1 1 d D U . . .
H31A H 0.470265 0.926288 0.257098 0.416 Uiso 1 1 calc R U . . .
H31B H 0.465587 0.941038 0.199769 0.416 Uiso 1 1 calc R U . . .
H31C H 0.508249 0.909910 0.220629 0.416 Uiso 1 1 calc R U . . .
C125 C 0.8547(9) 0.5818(5) 0.3893(9) 0.132(6) Uani 1 1 d . U . . .
H125 H 0.890873 0.567693 0.395215 0.158 Uiso 1 1 calc R U . . .
C63 C 0.5148(13) 0.6360(8) -0.0298(10) 0.281(15) Uani 1 1 d D U . . .
H63A H 0.531623 0.614936 -0.032533 0.422 Uiso 1 1 calc R U . . .
H63B H 0.551587 0.649506 -0.009078 0.422 Uiso 1 1 calc R U . . .
H63C H 0.494364 0.644747 -0.066089 0.422 Uiso 1 1 calc R U . . .
C127 C 0.7462(7) 0.6963(5) 0.5618(7) 0.149(6) Uani 1 1 d D U . . .
H12D H 0.745569 0.709505 0.531036 0.223 Uiso 1 1 calc DR U . . .
H12E H 0.776125 0.678484 0.564300 0.223 Uiso 1 1 calc R U . . .
H12F H 0.761866 0.708631 0.595188 0.223 Uiso 1 1 calc R U . . .
C2 C 0.8629(6) 0.6091(5) 0.4211(7) 0.125(5) Uani 1 1 d D U . . .
C129 C 0.4899(13) 0.6225(7) 0.0552(6) 0.166(7) Uani 1 1 d D U . . .
C65 C 0.3946(13) 0.8696(7) 0.3225(11) 0.162(5) Uani 1 1 d . U . . .
C131 C 0.4165(6) 0.5039(3) 0.0703(4) 0.145(6) Uani 1 1 d DG U . . .
C33 C 0.4043(5) 0.4941(3) 0.1168(5) 0.138(6) Uani 1 1 d G U . . .
H33 H 0.364253 0.483340 0.114077 0.166 Uiso 1 1 calc R U . . .
C133 C 0.4507(6) 0.5001(3) 0.1673(4) 0.115(5) Uani 1 1 d G U . . .
C67 C 0.5092(5) 0.5158(3) 0.1713(3) 0.116(5) Uani 1 1 d G U . . .
C135 C 0.5214(5) 0.5256(3) 0.1248(5) 0.114(5) Uani 1 1 d G U . . .
C17 C 0.4751(6) 0.5196(3) 0.0743(4) 0.136(6) Uani 1 1 d G U . . .
H17 H 0.483386 0.526288 0.042488 0.163 Uiso 1 1 calc R U . . .
C137 C 0.4871(10) 0.5965(5) 0.6055(10) 0.194(10) Uani 1 1 d D U . . .
H13A H 0.471148 0.582974 0.573557 0.292 Uiso 1 1 calc R U . . .
H13B H 0.492506 0.584000 0.638104 0.292 Uiso 1 1 calc R U . . .
H13C H 0.529937 0.605680 0.607335 0.292 Uiso 1 1 calc R U . . .
C69 C 0.1387(9) 0.5134(5) 0.2282(9) 0.172(7) Uani 1 1 d D U . . .
H69A H 0.167827 0.511887 0.265851 0.258 Uiso 1 1 calc R U . . .
H69B H 0.101261 0.498921 0.222131 0.258 Uiso 1 1 calc R U . . .
H69C H 0.121972 0.534885 0.220590 0.258 Uiso 1 1 calc R U . . .
C139 C 0.4373(8) 0.6223(4) 0.6017(6) 0.174(7) Uani 1 1 d D U . . .
C35 C -0.0112(13) 0.7723(8) 0.3922(18) 0.43(2) Uani 1 1 d D U . . .
H35A H -0.009973 0.787719 0.420301 0.646 Uiso 1 1 d R U . . .
H35B H -0.055483 0.762819 0.378711 0.646 Uiso 1 1 d R U . . .
H35C H -0.001253 0.782749 0.362421 0.646 Uiso 1 1 d R U . . .
C141 C 0.0120(14) 0.7170(7) 0.3859(14) 0.331(16) Uani 1 1 d D U . . .
H14D H 0.001770 0.720258 0.346946 0.496 Uiso 1 1 calc DR U . . .
H14E H -0.028616 0.711149 0.393337 0.496 Uiso 1 1 calc R U . . .
H14F H 0.044876 0.700115 0.397968 0.496 Uiso 1 1 calc R U . . .
C71 C 0.1466(11) 0.5207(6) 0.1382(8) 0.203(9) Uani 1 1 d D U . . .
H71A H 0.175120 0.537976 0.134666 0.305 Uiso 1 1 calc R U . . .
H71B H 0.102703 0.528858 0.135822 0.305 Uiso 1 1 calc R U . . .
H71C H 0.141850 0.505466 0.109138 0.305 Uiso 1 1 calc R U . . .
C143 C 0.4321(15) 0.6657(6) -0.0051(8) 0.277(15) Uani 1 1 d D U . . .
H14P H 0.420185 0.673578 -0.042221 0.415 Uiso 1 1 calc R U . . .
H14Q H 0.463369 0.680281 0.019455 0.415 Uiso 1 1 calc DR U . . .
H14R H 0.391951 0.664021 0.005222 0.415 Uiso 1 1 calc R U . . .
C9 C 0.1754(11) 0.4703(4) 0.1851(9) 0.181(8) Uani 1 1 d D U . . .
H9A H 0.157904 0.465020 0.146560 0.272 Uiso 1 1 calc R U . . .
H9B H 0.146645 0.461232 0.203741 0.272 Uiso 1 1 calc R U . . .
H9C H 0.220457 0.461911 0.200668 0.272 Uiso 1 1 calc R U . . .
C145 C 0.378921 0.507400 -0.031130 0.233(12) Uani 1 1 d D U . . .
H14S H 0.343470 0.500970 -0.064030 0.350 Uiso 1 1 d R U . . .
H14T H 0.383620 0.530260 -0.030800 0.350 Uiso 1 1 d R U . . .
H14U H 0.420870 0.497630 -0.030360 0.350 Uiso 1 1 d R U . . .
C73 C 0.6320(9) 0.7119(4) 0.5438(8) 0.170(7) Uani 1 1 d D U . . .
H73A H 0.657014 0.730507 0.561295 0.255 Uiso 1 1 calc R U . . .
H73B H 0.596149 0.707840 0.558673 0.255 Uiso 1 1 calc R U . . .
H73C H 0.613101 0.715550 0.504818 0.255 Uiso 1 1 calc R U . . .
C147 C 0.9824(7) 0.6175(6) 0.4380(9) 0.208(11) Uani 1 1 d D U . . .
H14V H 0.977345 0.636631 0.416288 0.313 Uiso 1 1 calc R U . . .
H14W H 0.978431 0.599136 0.414600 0.313 Uiso 1 1 calc R U . . .
H14X H 1.026151 0.617443 0.466085 0.313 Uiso 1 1 calc R U . . .
C37 C 0.6754(11) 0.6689(5) 0.6044(6) 0.174(7) Uani 1 1 d D U . . .
H37A H 0.692367 0.647407 0.605807 0.260 Uiso 1 1 calc R U . . .
H37B H 0.629431 0.668278 0.604556 0.260 Uiso 1 1 calc R U . . .
H37C H 0.702999 0.680608 0.635909 0.260 Uiso 1 1 calc R U . . .
C149 C 0.3658(8) 0.7773(4) 0.5291(5) 0.174(8) Uani 1 1 d G U . . .
C75 C 0.3071(8) 0.7893(4) 0.5333(5) 0.201(8) Uani 1 1 d G U . . .
C151 C 0.2843(7) 0.7791(4) 0.5746(6) 0.226(9) Uani 1 1 d G U . . .
H151 H 0.244153 0.787323 0.577475 0.271 Uiso 1 1 calc R U . . .
C19 C 0.3204(9) 0.7570(4) 0.6116(6) 0.243(9) Uani 1 1 d DG U . . .
C153 C 0.3792(9) 0.7450(4) 0.6073(5) 0.208(9) Uani 1 1 d G U . . .
H153 H 0.403789 0.729872 0.632648 0.249 Uiso 1 1 calc R U . . .
C77 C 0.4019(6) 0.7551(4) 0.5661(5) 0.188(8) Uani 1 1 d G U . . .
C155 C 0.4374(6) 0.6947(3) 0.4869(5) 0.125(5) Uani 1 1 d G U . . .
C39 C 0.4569(6) 0.7021(3) 0.5416(5) 0.135(5) Uani 1 1 d G U . . .
C157 C 0.4585(6) 0.6789(4) 0.5793(3) 0.150(6) Uani 1 1 d G U . . .
H157 H 0.471812 0.683973 0.616693 0.180 Uiso 1 1 calc R U . . .
C79 C 0.4405(7) 0.6484(3) 0.5623(5) 0.148(5) Uani 1 1 d DG U . . .
C159 C 0.4210(6) 0.6410(3) 0.5076(6) 0.132(5) Uani 1 1 d G U . . .
H159 H 0.408663 0.620100 0.496025 0.158 Uiso 1 1 calc R U . . .
C5 C 0.4194(6) 0.6642(3) 0.4699(3) 0.127(6) Uani 1 1 d G U . . .
C161 C 0.8437(13) 0.4771(8) 0.5424(9) 0.298(15) Uani 1 1 d D U . . .
H16S H 0.880210 0.468481 0.572561 0.447 Uiso 1 1 calc R U . . .
H16T H 0.801272 0.469152 0.543994 0.447 Uiso 1 1 calc R U . . .
H16U H 0.844246 0.500048 0.544865 0.447 Uiso 1 1 calc R U . . .
C81 C 0.3517(13) 0.9242(6) 0.1709(12) 0.256(9) Uani 1 1 d D U . . .
H81A H 0.321341 0.915765 0.136968 0.383 Uiso 1 1 calc R U . . .
H81B H 0.368797 0.944525 0.164158 0.383 Uiso 1 1 calc R U . . .
H81C H 0.327901 0.926745 0.196941 0.383 Uiso 1 1 calc R U . . .
C163 C 0.6624(11) 0.8993(5) 0.4187(10) 0.292(8) Uani 1 1 d D U . . .
C41 C 0.6652(16) 0.9290(6) 0.4500(13) 0.312(11) Uani 1 1 d D U . . .
H41A H 0.621973 0.939576 0.436918 0.468 Uiso 1 1 calc R U . . .
H41B H 0.699557 0.942807 0.445175 0.468 Uiso 1 1 calc R U . . .
H41C H 0.675783 0.924036 0.488497 0.468 Uiso 1 1 calc R U . . .
C165 C 0.7304(12) 0.8848(7) 0.4385(15) 0.318(11) Uani 1 1 d D U . . .
H16M H 0.734190 0.871766 0.470172 0.477 Uiso 1 1 d R U . . .
H16N H 0.764850 0.901047 0.448282 0.477 Uiso 1 1 d R U . . .
H16O H 0.736060 0.871716 0.409572 0.477 Uiso 1 1 d R U . . .
C83 C 0.6491(17) 0.9082(8) 0.3603(11) 0.318(11) Uani 1 1 d D U . . .
H83A H 0.667045 0.892033 0.342408 0.477 Uiso 1 1 calc R U . . .
H83B H 0.670487 0.928334 0.358540 0.477 Uiso 1 1 calc R U . . .
H83C H 0.601036 0.910082 0.342088 0.477 Uiso 1 1 calc R U . . .
C167 C 0.2973(12) 0.7483(6) 0.6584(8) 0.263(9) Uani 1 1 d D U . . .
C21 C 0.2229(12) 0.7475(9) 0.6405(14) 0.320(12) Uani 1 1 d D U . . .
H21A H 0.205447 0.767397 0.622841 0.481 Uiso 1 1 d R U . . .
H21B H 0.207067 0.744177 0.671261 0.481 Uiso 1 1 d R U . . .
H21C H 0.207617 0.730307 0.614641 0.481 Uiso 1 1 d R U . . .
C169 C 0.3204(17) 0.7737(7) 0.7004(11) 0.290(12) Uani 1 1 d D U . . .
H16P H 0.311337 0.794337 0.682879 0.436 Uiso 1 1 d R U . . .
H16Q H 0.368007 0.771827 0.720219 0.436 Uiso 1 1 d R U . . .
H16R H 0.295297 0.771567 0.725579 0.436 Uiso 1 1 d R U . . .
C85 C 0.3195(18) 0.7168(6) 0.6824(14) 0.327(13) Uani 1 1 d D U . . .
H85A H 0.289326 0.700727 0.661079 0.490 Uiso 1 1 calc R U . . .
H85B H 0.319160 0.716327 0.719676 0.490 Uiso 1 1 calc R U . . .
H85C H 0.364687 0.712731 0.682048 0.490 Uiso 1 1 calc R U . . .
C171 C 0.8182(11) 0.7343(7) 0.4361(10) 0.236(10) Uani 1 1 d D U . . .
H17D H 0.813293 0.741070 0.470400 0.354 Uiso 1 1 calc R U . . .
H17E H 0.864525 0.737121 0.437758 0.354 Uiso 1 1 calc R U . . .
H17F H 0.805986 0.712166 0.429892 0.354 Uiso 1 1 calc R U . . .
C43 C 0.7809(14) 0.7391(7) 0.3413(10) 0.245(10) Uani 1 1 d D U . . .
H43A H 0.761871 0.717976 0.336602 0.368 Uiso 1 1 calc R U . . .
H43B H 0.828001 0.737977 0.344626 0.368 Uiso 1 1 calc R U . . .
H43C H 0.757155 0.752030 0.309952 0.368 Uiso 1 1 calc R U . . .
C173 C 0.7959(13) 0.7863(5) 0.3931(13) 0.249(10) Uani 1 1 d D U . . .
H17G H 0.756951 0.799998 0.380351 0.373 Uiso 1 1 calc R U . . .
H17H H 0.823408 0.788886 0.369782 0.373 Uiso 1 1 calc R U . . .
H17I H 0.821997 0.791886 0.430317 0.373 Uiso 1 1 calc R U . . .
C87 C 0.5621(13) 0.7726(14) 0.141(2) 0.178(16) Uani 0.42(2) 1 d D U P A 2
H87A H 0.580900 0.768231 0.112683 0.267 Uiso 0.42(2) 1 d R U P A 2
H87B H 0.587790 0.761531 0.174423 0.267 Uiso 0.42(2) 1 d R U P A 2
H87C H 0.563770 0.795221 0.148453 0.267 Uiso 0.42(2) 1 d R U P A 2
C175 C 0.482(3) 0.7320(7) 0.0927(19) 0.159(14) Uani 0.42(2) 1 d D U P A 2
H17J H 0.434430 0.728306 0.074551 0.239 Uiso 0.42(2) 1 d R U P A 2
H17K H 0.500880 0.714516 0.117271 0.239 Uiso 0.42(2) 1 d R U P A 2
H17L H 0.504520 0.733516 0.065611 0.239 Uiso 0.42(2) 1 d R U P A 2
C11 C 0.448(2) 0.7871(10) 0.089(2) 0.162(15) Uani 0.42(2) 1 d D U P A 2
H11A H 0.402228 0.779062 0.073263 0.243 Uiso 0.42(2) 1 calc R U P A 2
H11B H 0.465036 0.792708 0.059810 0.243 Uiso 0.42(2) 1 calc R U P A 2
H11C H 0.447505 0.805618 0.110914 0.243 Uiso 0.42(2) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag6 S6 2.504(4) . ?
Ag6 S15 2.522(4) . ?
Ag6 O4 2.520(8) . ?
Ag6 O10 2.475(9) . ?
Ag6 O12 2.496(11) . ?
Ag6 O14 2.465(10) . ?
Ag8 S4 2.498(4) . ?
Ag8 S8 2.526(3) . ?
Ag8 O14 2.598(8) . ?
Ag2 S16 2.522(5) . ?
Ag2 S2 2.557(5) . ?
Ag2 O6 2.577(10) . ?
Ag2 O8 2.480(10) . ?
Ag2 O18 2.531(10) . ?
Ag2 O20 2.526(12) . ?
Ag5 S1 2.478(4) . ?
Ag5 S10 2.501(6) . ?
Ag3 S9 2.520(6) . ?
Ag3 S5 2.512(5) . ?
Ag3 O16 2.487(9) . ?
Ag3 O11 2.554(13) . ?
Ag3 O13 2.528(15) . ?
Ag3 O15 2.442(12) . ?
Ag7 S11 2.504(7) . ?
Ag7 S3 2.502(8) . ?
Ag7 O1 2.476(18) . ?
Ag7 O3 2.495(15) . ?
Ag7 O7 2.494(12) . ?
Ag7 O19 2.562(11) . ?
Zr1 S12 2.917(5) . ?
Zr1 S14 2.889(5) . ?
Zr1 O10 2.156(11) . ?
Zr1 O12 2.134(11) . ?
Zr1 O18 2.159(12) . ?
Zr1 O20 2.104(11) . ?
Zr1 O22 2.082(13) . ?
Zr1 O5 2.068(13) . ?
Zr4 S13 2.959(9) . ?
Zr4 S7 2.996(11) . ?
Zr4 O1 2.137(17) . ?
Zr4 O13 2.163(15) . ?
Zr4 O7 2.139(16) . ?
Zr4 O15 2.135(17) . ?
Zr4 O17 2.12(2) . ?
Zr4 O9 2.00(2) . ?
S1 C62 1.754(10) . ?
S1 C57 1.745(16) . ?
S4 C10 1.736(16) . ?
S4 C47 1.726(14) . ?
S6 C4 1.777(16) . ?
S6 C80 1.708(18) . ?
S8 C93 1.783(16) . ?
S8 C101 1.733(16) . ?
S10 C92 1.829(18) . ?
S10 C5 1.780(9) . ?
S12 C25 1.791(10) . ?
S12 C59 1.773(19) . ?
S14 C82 1.69(2) . ?
S14 C135 1.732(10) . ?
S16 C34 1.77(2) . ?
S16 C3 1.771(10) . ?
S2 C6 1.743(16) . ?
S2 C133 1.790(9) . ?
S9 C54 1.77(2) . ?
S9 C111 1.718(10) . ?
S5 C36 1.782(15) . ?
S5 C104 1.76(2) . ?
S11 C77 1.794(11) . ?
S11 C39 1.761(12) . ?
S3 C66 1.838(10) . ?
S3 C110 1.805(17) . ?
S13 C107 1.814(15) . ?
S13 C75 1.770(13) . ?
S7 C114 1.690(17) . ?
S7 C65 1.75(3) . ?
S15 C26 1.740(13) . ?
S15 C115 1.785(15) . ?
O1 C112 1.41(2) . ?
O4 C14 1.303(17) . ?
O6 C68 1.331(16) . ?
O8 C72 1.383(15) . ?
O10 C16 1.306(17) . ?
O12 C13 1.329(17) . ?
O14 C74 1.298(14) . ?
O16 C7 1.312(17) . ?
O18 C67 1.379(13) . ?
O20 C95 1.437(13) . ?
O22 C102 1.28(2) . ?
O11 C121 1.32(2) . ?
O3 C155 1.335(16) . ?
O13 C94 1.40(3) . ?
O7 C149 1.418(19) . ?
O15 C53 1.494(19) . ?
O2 C102 1.34(2) . ?
O17 C156 1.258(16) . ?
O9 C124 1.42(2) . ?
O19 C64 1.388(14) . ?
O5 C50 1.351(15) . ?
O21 C156 1.261(17) . ?
C1 H1 0.9500 . ?
C1 C104 1.35(3) . ?
C1 C136 1.33(3) . ?
C4 C74 1.445(19) . ?
C4 C91 1.398(18) . ?
C6 C22 1.42(2) . ?
C6 C68 1.41(2) . ?
C8 H8 0.9500 . ?
C8 C57 1.44(2) . ?
C8 C61 1.33(2) . ?
C10 C18 1.43(2) . ?
C10 C68 1.415(19) . ?
C12 H12 0.9500 . ?
C12 C89 1.38(2) . ?
C12 C101 1.377(17) . ?
C14 C26 1.46(2) . ?
C14 C93 1.426(17) . ?
C16 C80 1.48(2) . ?
C16 C82 1.46(2) . ?
C18 H18 0.9500 . ?
C18 C84 1.41(2) . ?
C20 C177 1.408(19) . ?
C20 C51 1.429(16) . ?
C20 C117 1.499(13) . ?
C22 H22 0.9500 . ?
C22 C84 1.38(2) . ?
C24 H24 0.9500 . ?
C24 C28 1.388(19) . ?
C24 C47 1.429(17) . ?
C26 C51 1.416(19) . ?
C28 C38 1.515(11) . ?
C28 C91 1.40(2) . ?
C30 H30 0.9500 . ?
C30 C36 1.350(19) . ?
C30 C61 1.41(2) . ?
C32 H32 0.9500 . ?
C32 C34 1.49(2) . ?
C32 C89 1.31(3) . ?
C34 C72 1.39(2) . ?
C36 C7 1.41(2) . ?
C38 C86 1.520(11) . ?
C38 C106 1.492(11) . ?
C38 C123 1.504(11) . ?
C40 C42 1.3900 . ?
C40 C50 1.3900 . ?
C40 C102 1.41(3) . ?
C42 H42 0.9500 . ?
C42 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C50 1.3900 . ?
C52 H52 0.9500 . ?
C52 C82 1.35(2) . ?
C52 C129 1.40(3) . ?
C54 C76 1.38(3) . ?
C54 C121 1.42(2) . ?
C56 H56 0.9500 . ?
C56 C58 1.3900 . ?
C56 C66 1.3900 . ?
C58 C60 1.3900 . ?
C58 C138 1.496(12) . ?
C60 H60 0.9500 . ?
C60 C62 1.3900 . ?
C62 C64 1.3900 . ?
C64 C66 1.3900 . ?
C70 H70 0.9500 . ?
C70 C115 1.45(2) . ?
C70 C2 1.46(2) . ?
C72 C101 1.40(2) . ?
C74 C47 1.480(18) . ?
C76 H76 0.9500 . ?
C76 C88 1.38(3) . ?
C78 H78 0.9500 . ?
C78 C80 1.44(2) . ?
C78 C129 1.41(3) . ?
C84 C96 1.508(12) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C88 C122 1.36(2) . ?
C88 C174 1.507(12) . ?
C90 C100 1.504(12) . ?
C90 C140 1.485(12) . ?
C90 C158 1.484(12) . ?
C90 C89 1.502(11) . ?
C92 C122 1.38(3) . ?
C92 C121 1.41(3) . ?
C94 C104 1.41(3) . ?
C94 C65 1.38(3) . ?
C96 C69 1.493(12) . ?
C96 C71 1.490(12) . ?
C96 C9 1.488(12) . ?
C98 C176 1.501(12) . ?
C98 C103 1.502(12) . ?
C98 C15 1.509(12) . ?
C98 C61 1.502(11) . ?
C98 C87 1.495(15) . ?
C98 C175 1.499(15) . ?
C98 C11 1.511(15) . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C108 H10J 0.9801 . ?
C108 H10K 0.9803 . ?
C108 H10L 0.9797 . ?
C108 C154 1.510(12) . ?
C110 C112 1.3900 . ?
C110 C120 1.3900 . ?
C112 C114 1.3900 . ?
C114 C116 1.3900 . ?
C116 H116 0.9500 . ?
C116 C118 1.3900 . ?
C118 C120 1.3900 . ?
C118 C163 1.510(13) . ?
C120 H120 0.9500 . ?
C122 H122 0.9500 . ?
C124 C126 1.3900 . ?
C124 C134 1.3900 . ?
C126 H126 0.9500 . ?
C126 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C132 1.3900 . ?
C132 H132 0.9500 . ?
C132 C134 1.3900 . ?
C134 C156 1.497(17) . ?
C136 C164 1.476(13) . ?
C136 C119 1.42(3) . ?
C138 C171 1.485(12) . ?
C138 C43 1.492(12) . ?
C138 C173 1.472(12) . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C142 C139 1.528(12) . ?
C144 C148 1.497(13) . ?
C144 C63 1.504(13) . ?
C144 C129 1.494(12) . ?
C144 C143 1.489(13) . ?
C146 H14J 0.9799 . ?
C146 H14K 0.9800 . ?
C146 H14L 0.9805 . ?
C146 C150 1.511(10) . ?
C148 H14M 0.9800 . ?
C148 H14N 0.9800 . ?
C148 H14O 0.9800 . ?
C150 C170 1.516(10) . ?
C150 C131 1.512(10) . ?
C150 C145 1.502(10) . ?
C152 C105 1.504(12) . ?
C152 C113 1.511(12) . ?
C152 C2 1.515(12) . ?
C152 C147 1.512(12) . ?
C154 C172 1.520(12) . ?
C154 C49 1.524(12) . ?
C154 C161 1.526(12) . ?
C158 H15D 0.9800 . ?
C158 H15E 0.9800 . ?
C158 H15F 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C160 C139 1.528(12) . ?
C162 H16D 0.9800 . ?
C162 H16E 0.9800 . ?
C162 H16F 0.9800 . ?
C162 C174 1.515(12) . ?
C164 C166 1.489(13) . ?
C164 C31 1.490(13) . ?
C164 C81 1.492(13) . ?
C166 H16G 0.9800 . ?
C166 H16H 0.9800 . ?
C166 H16I 0.9800 . ?
C168 H16J 0.9800 . ?
C168 H16K 0.9800 . ?
C168 H16L 0.9800 . ?
C168 C174 1.506(12) . ?
C170 H17M 0.9800 . ?
C170 H17N 0.9802 . ?
C170 H17O 0.9802 . ?
C172 H17P 0.9797 . ?
C172 H17Q 0.9796 . ?
C172 H17R 0.9796 . ?
C174 C45 1.518(12) . ?
C176 H17A 0.9800 . ?
C176 H17B 0.9800 . ?
C176 H17C 0.9800 . ?
C177 H177 0.9500 . ?
C177 C93 1.338(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C91 H91 0.9500 . ?
C23 C109 1.520(12) . ?
C23 C29 1.504(13) . ?
C23 C35 1.519(13) . ?
C23 C141 1.510(13) . ?
C95 C3 1.3900 . ?
C95 C25 1.3900 . ?
C3 C97 1.3900 . ?
C97 H97 0.9500 . ?
C97 C49 1.3900 . ?
C49 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C25 1.3900 . ?
C51 H51 0.9500 . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C13 C115 1.35(2) . ?
C13 C59 1.458(19) . ?
C105 H10M 0.9800 . ?
C105 H10N 0.9800 . ?
C105 H10O 0.9800 . ?
C53 C107 1.3900 . ?
C53 C111 1.3900 . ?
C107 C27 1.3900 . ?
C27 H27 0.9500 . ?
C27 C109 1.3900 . ?
C109 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C111 1.3900 . ?
C7 C57 1.409(19) . ?
C113 H11D 0.9800 . ?
C113 H11E 0.9800 . ?
C113 H11F 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C117 C127 1.500(11) . ?
C117 C73 1.485(12) . ?
C117 C37 1.489(12) . ?
C59 C125 1.32(2) . ?
C119 H119 0.9500 . ?
C119 C65 1.34(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C125 H125 0.9500 . ?
C125 C2 1.41(2) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C127 H12D 0.9800 . ?
C127 H12E 0.9800 . ?
C127 H12F 0.9800 . ?
C131 C33 1.3900 . ?
C131 C17 1.3900 . ?
C33 H33 0.9500 . ?
C33 C133 1.3900 . ?
C133 C67 1.3900 . ?
C67 C135 1.3900 . ?
C135 C17 1.3900 . ?
C17 H17 0.9500 . ?
C137 H13A 0.9800 . ?
C137 H13B 0.9800 . ?
C137 H13C 0.9800 . ?
C137 C139 1.510(12) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C139 C79 1.533(12) . ?
C35 H35A 0.9799 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9802 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C143 H14P 0.9800 . ?
C143 H14Q 0.9800 . ?
C143 H14R 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C145 H14S 0.9801 . ?
C145 H14T 0.9800 . ?
C145 H14U 0.9799 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C147 H14V 0.9800 . ?
C147 H14W 0.9800 . ?
C147 H14X 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C149 C75 1.3900 . ?
C149 C77 1.3900 . ?
C75 C151 1.3900 . ?
C151 H151 0.9500 . ?
C151 C19 1.3900 . ?
C19 C153 1.3900 . ?
C19 C167 1.508(13) . ?
C153 H153 0.9500 . ?
C153 C77 1.3900 . ?
C155 C39 1.3900 . ?
C155 C5 1.3900 . ?
C39 C157 1.3900 . ?
C157 H157 0.9500 . ?
C157 C79 1.3900 . ?
C79 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C5 1.3900 . ?
C161 H16S 0.9800 . ?
C161 H16T 0.9800 . ?
C161 H16U 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C163 C41 1.501(13) . ?
C163 C165 1.501(13) . ?
C163 C83 1.510(13) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C165 H16M 0.9801 . ?
C165 H16N 0.9795 . ?
C165 H16O 0.9798 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C167 C21 1.497(13) . ?
C167 C169 1.507(13) . ?
C167 C85 1.493(13) . ?
C21 H21A 0.9794 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9797 . ?
C169 H16P 0.9801 . ?
C169 H16Q 0.9796 . ?
C169 H16R 0.9801 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C171 H17D 0.9800 . ?
C171 H17E 0.9800 . ?
C171 H17F 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C87 H87A 0.9797 . ?
C87 H87B 0.9802 . ?
C87 H87C 0.9799 . ?
C175 H17J 0.9801 . ?
C175 H17K 0.9802 . ?
C175 H17L 0.9799 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S6 Ag6 S15 121.92(15) . . ?
S6 Ag6 O4 146.4(3) . . ?
O4 Ag6 S15 71.7(3) . . ?
O10 Ag6 S6 77.7(3) . . ?
O10 Ag6 S15 132.7(3) . . ?
O10 Ag6 O4 117.2(3) . . ?
O10 Ag6 O12 61.5(3) . . ?
O12 Ag6 S6 132.5(2) . . ?
O12 Ag6 S15 77.3(3) . . ?
O12 Ag6 O4 78.3(3) . . ?
O14 Ag6 S6 76.4(2) . . ?
O14 Ag6 S15 136.3(2) . . ?
O14 Ag6 O4 74.6(3) . . ?
O14 Ag6 O10 87.6(3) . . ?
O14 Ag6 O12 121.8(4) . . ?
S4 Ag8 S8 152.63(12) . . ?
S4 Ag8 O14 72.5(2) . . ?
S8 Ag8 O14 130.3(2) . . ?
S16 Ag2 S2 125.80(18) . . ?
S16 Ag2 O6 145.0(2) . . ?
S16 Ag2 O18 131.8(3) . . ?
S16 Ag2 O20 77.2(3) . . ?
S2 Ag2 O6 70.5(3) . . ?
O8 Ag2 S16 75.3(2) . . ?
O8 Ag2 S2 135.9(3) . . ?
O8 Ag2 O6 73.7(3) . . ?
O8 Ag2 O18 121.5(3) . . ?
O8 Ag2 O20 86.3(3) . . ?
O18 Ag2 S2 76.0(3) . . ?
O18 Ag2 O6 79.4(3) . . ?
O20 Ag2 S2 132.7(3) . . ?
O20 Ag2 O6 116.3(4) . . ?
O20 Ag2 O18 61.1(4) . . ?
S1 Ag5 S10 154.91(15) . . ?
S9 Ag3 O11 73.2(3) . . ?
S9 Ag3 O13 134.3(3) . . ?
S5 Ag3 S9 124.41(18) . . ?
S5 Ag3 O11 140.7(3) . . ?
S5 Ag3 O13 75.0(4) . . ?
O16 Ag3 S9 134.1(3) . . ?
O16 Ag3 S5 75.6(3) . . ?
O16 Ag3 O11 69.4(4) . . ?
O16 Ag3 O13 88.3(4) . . ?
O13 Ag3 O11 120.3(5) . . ?
O15 Ag3 S9 78.6(4) . . ?
O15 Ag3 S5 131.1(4) . . ?
O15 Ag3 O16 121.8(4) . . ?
O15 Ag3 O11 84.0(5) . . ?
O15 Ag3 O13 61.7(6) . . ?
S11 Ag7 O19 140.4(4) . . ?
S3 Ag7 S11 123.4(2) . . ?
S3 Ag7 O19 74.0(3) . . ?
O1 Ag7 S11 132.8(4) . . ?
O1 Ag7 S3 76.7(5) . . ?
O1 Ag7 O3 121.7(5) . . ?
O1 Ag7 O7 62.3(6) . . ?
O1 Ag7 O19 83.3(5) . . ?
O3 Ag7 S11 73.9(4) . . ?
O3 Ag7 S3 138.3(4) . . ?
O3 Ag7 O19 72.1(5) . . ?
O7 Ag7 S11 77.4(4) . . ?
O7 Ag7 S3 133.9(4) . . ?
O7 Ag7 O3 84.1(5) . . ?
O7 Ag7 O19 118.1(4) . . ?
S14 Zr1 S12 131.76(14) . . ?
O10 Zr1 S12 137.3(3) . . ?
O10 Zr1 S14 69.1(3) . . ?
O10 Zr1 O18 82.9(4) . . ?
O12 Zr1 S12 69.1(3) . . ?
O12 Zr1 S14 135.4(3) . . ?
O12 Zr1 O10 72.6(4) . . ?
O12 Zr1 O18 128.4(4) . . ?
O18 Zr1 S12 136.8(3) . . ?
O18 Zr1 S14 68.1(3) . . ?
O20 Zr1 S12 69.5(3) . . ?
O20 Zr1 S14 138.3(3) . . ?
O20 Zr1 O10 123.5(4) . . ?
O20 Zr1 O12 82.6(4) . . ?
O20 Zr1 O18 74.2(4) . . ?
O22 Zr1 S12 72.1(4) . . ?
O22 Zr1 S14 73.3(4) . . ?
O22 Zr1 O10 142.4(4) . . ?
O22 Zr1 O12 141.3(5) . . ?
O22 Zr1 O18 82.1(5) . . ?
O22 Zr1 O20 84.9(4) . . ?
O5 Zr1 S12 72.5(4) . . ?
O5 Zr1 S14 70.4(4) . . ?
O5 Zr1 O10 86.3(4) . . ?
O5 Zr1 O12 85.4(4) . . ?
O5 Zr1 O18 138.3(4) . . ?
O5 Zr1 O20 142.0(5) . . ?
O5 Zr1 O22 82.3(5) . . ?
S13 Zr4 S7 133.0(2) . . ?
O1 Zr4 S13 137.5(5) . . ?
O1 Zr4 S7 68.9(6) . . ?
O1 Zr4 O13 82.6(5) . . ?
O1 Zr4 O7 73.9(7) . . ?
O13 Zr4 S13 136.1(4) . . ?
O13 Zr4 S7 68.1(5) . . ?
O7 Zr4 S13 68.5(4) . . ?
O7 Zr4 S7 137.9(4) . . ?
O7 Zr4 O13 126.0(5) . . ?
O15 Zr4 S13 69.0(4) . . ?
O15 Zr4 S7 136.3(4) . . ?
O15 Zr4 O1 124.6(5) . . ?
O15 Zr4 O13 72.7(6) . . ?
O15 Zr4 O7 81.8(5) . . ?
O17 Zr4 S13 74.4(6) . . ?
O17 Zr4 S7 71.4(6) . . ?
O17 Zr4 O1 84.0(7) . . ?
O17 Zr4 O13 139.5(8) . . ?
O17 Zr4 O7 85.9(7) . . ?
O17 Zr4 O15 143.4(7) . . ?
O9 Zr4 S13 71.3(7) . . ?
O9 Zr4 S7 72.2(8) . . ?
O9 Zr4 O1 141.0(9) . . ?
O9 Zr4 O13 86.0(6) . . ?
O9 Zr4 O7 139.8(7) . . ?
O9 Zr4 O15 86.6(8) . . ?
O9 Zr4 O17 80.8(8) . . ?
C62 S1 Ag5 106.3(4) . . ?
C57 S1 Ag5 105.9(6) . . ?
C57 S1 C62 102.2(7) . . ?
C10 S4 Ag8 106.0(5) . . ?
C47 S4 Ag8 102.5(5) . . ?
C47 S4 C10 106.2(6) . . ?
C4 S6 Ag6 100.7(5) . . ?
C80 S6 Ag6 100.8(6) . . ?
C80 S6 C4 104.4(9) . . ?
C93 S8 Ag8 103.7(4) . . ?
C101 S8 Ag8 104.0(5) . . ?
C101 S8 C93 105.8(7) . . ?
C92 S10 Ag5 102.7(7) . . ?
C5 S10 Ag5 105.1(5) . . ?
C5 S10 C92 102.9(7) . . ?
C25 S12 Zr1 96.5(4) . . ?
C59 S12 Zr1 98.8(6) . . ?
C59 S12 C25 100.1(7) . . ?
C82 S14 Zr1 98.4(6) . . ?
C82 S14 C135 98.0(8) . . ?
C135 S14 Zr1 97.3(4) . . ?
C34 S16 Ag2 101.9(5) . . ?
C3 S16 Ag2 103.5(5) . . ?
C3 S16 C34 99.7(7) . . ?
C6 S2 Ag2 101.0(6) . . ?
C6 S2 C133 100.0(7) . . ?
C133 S2 Ag2 103.3(5) . . ?
C54 S9 Ag3 105.0(7) . . ?
C111 S9 Ag3 103.3(6) . . ?
C111 S9 C54 100.5(9) . . ?
C36 S5 Ag3 101.1(6) . . ?
C104 S5 Ag3 104.6(8) . . ?
C104 S5 C36 103.1(9) . . ?
C77 S11 Ag7 102.5(6) . . ?
C39 S11 Ag7 101.7(5) . . ?
C39 S11 C77 99.8(8) . . ?
C66 S3 Ag7 102.8(5) . . ?
C110 S3 Ag7 102.7(10) . . ?
C110 S3 C66 101.2(9) . . ?
C107 S13 Zr4 98.0(6) . . ?
C75 S13 Zr4 97.0(6) . . ?
C75 S13 C107 100.1(9) . . ?
C114 S7 Zr4 96.2(11) . . ?
C114 S7 C65 100.1(11) . . ?
C65 S7 Zr4 96.5(11) . . ?
C26 S15 Ag6 100.5(5) . . ?
C26 S15 C115 105.6(8) . . ?
C115 S15 Ag6 98.8(6) . . ?
Zr4 O1 Ag7 109.2(8) . . ?
C112 O1 Ag7 117.7(17) . . ?
C112 O1 Zr4 133.0(18) . . ?
C14 O4 Ag6 114.6(9) . . ?
C68 O6 Ag2 114.3(10) . . ?
C72 O8 Ag2 118.1(9) . . ?
Zr1 O10 Ag6 109.5(4) . . ?
C16 O10 Ag6 115.7(10) . . ?
C16 O10 Zr1 132.9(10) . . ?
Zr1 O12 Ag6 109.5(5) . . ?
C13 O12 Ag6 115.3(9) . . ?
C13 O12 Zr1 134.9(10) . . ?
Ag6 O14 Ag8 117.2(4) . . ?
C74 O14 Ag6 115.7(9) . . ?
C74 O14 Ag8 109.6(8) . . ?
C7 O16 Ag3 116.5(9) . . ?
Zr1 O18 Ag2 107.6(4) . . ?
C67 O18 Ag2 114.1(8) . . ?
C67 O18 Zr1 138.1(8) . . ?
Zr1 O20 Ag2 109.6(5) . . ?
C95 O20 Ag2 113.0(8) . . ?
C95 O20 Zr1 136.5(9) . . ?
C102 O22 Zr1 136.6(15) . . ?
C121 O11 Ag3 113.0(11) . . ?
C155 O3 Ag7 116.4(9) . . ?
Zr4 O13 Ag3 107.0(8) . . ?
C94 O13 Ag3 118.1(14) . . ?
C94 O13 Zr4 134.6(15) . . ?
Zr4 O7 Ag7 108.4(7) . . ?
C149 O7 Ag7 115.4(10) . . ?
C149 O7 Zr4 135.5(10) . . ?
Zr4 O15 Ag3 111.1(7) . . ?
C53 O15 Ag3 112.3(10) . . ?
C53 O15 Zr4 136.6(9) . . ?
C156 O17 Zr4 131.8(18) . . ?
C124 O9 Zr4 134.7(19) . . ?
C64 O19 Ag7 114.5(8) . . ?
C50 O5 Zr1 129.8(11) . . ?
C104 C1 H1 116.0 . . ?
C136 C1 H1 116.0 . . ?
C136 C1 C104 128(3) . . ?
C74 C4 S6 120.4(11) . . ?
C91 C4 S6 116.5(11) . . ?
C91 C4 C74 123.1(14) . . ?
C22 C6 S2 121.4(14) . . ?
C68 C6 S2 122.9(13) . . ?
C68 C6 C22 115.6(15) . . ?
C57 C8 H8 117.5 . . ?
C61 C8 H8 117.5 . . ?
C61 C8 C57 125.0(14) . . ?
C18 C10 S4 120.0(12) . . ?
C68 C10 S4 122.6(12) . . ?
C68 C10 C18 117.0(15) . . ?
C89 C12 H12 116.8 . . ?
C101 C12 H12 116.8 . . ?
C101 C12 C89 126.4(18) . . ?
O4 C14 C26 117.4(11) . . ?
O4 C14 C93 127.5(14) . . ?
C93 C14 C26 114.8(14) . . ?
O10 C16 C80 120.0(13) . . ?
O10 C16 C82 120.5(17) . . ?
C82 C16 C80 118.4(15) . . ?
C10 C18 H18 117.0 . . ?
C84 C18 C10 125.9(15) . . ?
C84 C18 H18 117.0 . . ?
C177 C20 C51 116.0(12) . . ?
C177 C20 C117 123.6(11) . . ?
C51 C20 C117 120.3(13) . . ?
C6 C22 H22 115.6 . . ?
C84 C22 C6 128.8(17) . . ?
C84 C22 H22 115.6 . . ?
C28 C24 H24 118.8 . . ?
C28 C24 C47 122.4(14) . . ?
C47 C24 H24 118.8 . . ?
C14 C26 S15 120.0(11) . . ?
C51 C26 S15 120.2(12) . . ?
C51 C26 C14 119.7(12) . . ?
C24 C28 C38 118.1(13) . . ?
C24 C28 C91 119.0(12) . . ?
C91 C28 C38 122.9(13) . . ?
C36 C30 H30 117.2 . . ?
C36 C30 C61 125.7(15) . . ?
C61 C30 H30 117.2 . . ?
C34 C32 H32 118.0 . . ?
C89 C32 H32 118.0 . . ?
C89 C32 C34 123.9(18) . . ?
C32 C34 S16 119.0(14) . . ?
C72 C34 S16 124.1(13) . . ?
C72 C34 C32 116.8(18) . . ?
C30 C36 S5 119.3(12) . . ?
C30 C36 C7 118.8(14) . . ?
C7 C36 S5 121.9(11) . . ?
C28 C38 C86 111.0(11) . . ?
C106 C38 C28 108.9(10) . . ?
C106 C38 C86 106.5(12) . . ?
C106 C38 C123 112.5(13) . . ?
C123 C38 C28 110.5(11) . . ?
C123 C38 C86 107.4(12) . . ?
C42 C40 C50 120.0 . . ?
C42 C40 C102 114.9(15) . . ?
C50 C40 C102 124.3(15) . . ?
C40 C42 H42 120.0 . . ?
C40 C42 C44 120.0 . . ?
C44 C42 H42 120.0 . . ?
C42 C44 H44 120.0 . . ?
C42 C44 C46 120.0 . . ?
C46 C44 H44 120.0 . . ?
C44 C46 H46 120.0 . . ?
C44 C46 C48 120.0 . . ?
C48 C46 H46 120.0 . . ?
C46 C48 H48 120.0 . . ?
C50 C48 C46 120.0 . . ?
C50 C48 H48 120.0 . . ?
O5 C50 C40 125.9(12) . . ?
O5 C50 C48 113.1(12) . . ?
C48 C50 C40 120.0 . . ?
C82 C52 H52 117.7 . . ?
C82 C52 C129 124.6(17) . . ?
C129 C52 H52 117.7 . . ?
C76 C54 S9 128.3(17) . . ?
C76 C54 C121 116(2) . . ?
C121 C54 S9 116(2) . . ?
C58 C56 H56 120.0 . . ?
C58 C56 C66 120.0 . . ?
C66 C56 H56 120.0 . . ?
C56 C58 C60 120.0 . . ?
C56 C58 C138 121.3(11) . . ?
C60 C58 C138 118.5(11) . . ?
C58 C60 H60 120.0 . . ?
C62 C60 C58 120.0 . . ?
C62 C60 H60 120.0 . . ?
C60 C62 S1 119.1(7) . . ?
C60 C62 C64 120.0 . . ?
C64 C62 S1 120.7(7) . . ?
O19 C64 C62 120.5(9) . . ?
O19 C64 C66 119.5(9) . . ?
C66 C64 C62 120.0 . . ?
C56 C66 S3 118.8(8) . . ?
C64 C66 S3 121.0(8) . . ?
C64 C66 C56 120.0 . . ?
O6 C68 C6 116.5(14) . . ?
O6 C68 C10 122.5(15) . . ?
C6 C68 C10 121.0(15) . . ?
C115 C70 H70 120.8 . . ?
C115 C70 C2 118.4(15) . . ?
C2 C70 H70 120.8 . . ?
O8 C72 C34 118.4(15) . . ?
O8 C72 C101 121.7(14) . . ?
C34 C72 C101 119.5(14) . . ?
O14 C74 C4 122.4(13) . . ?
O14 C74 C47 122.8(12) . . ?
C4 C74 C47 114.8(11) . . ?
C54 C76 H76 113.5 . . ?
C88 C76 C54 133(2) . . ?
C88 C76 H76 113.5 . . ?
C80 C78 H78 117.1 . . ?
C129 C78 H78 117.1 . . ?
C129 C78 C80 126(2) . . ?
C16 C80 S6 124.3(12) . . ?
C78 C80 S6 120.4(16) . . ?
C78 C80 C16 114.3(16) . . ?
C16 C82 S14 117.2(13) . . ?
C52 C82 S14 123.1(15) . . ?
C52 C82 C16 120(2) . . ?
C18 C84 C96 119.9(14) . . ?
C22 C84 C18 111.3(14) . . ?
C22 C84 C96 128.5(16) . . ?
C38 C86 H86A 109.5 . . ?
C38 C86 H86B 109.5 . . ?
C38 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C76 C88 C174 123.1(18) . . ?
C122 C88 C76 108.1(18) . . ?
C122 C88 C174 128.7(19) . . ?
C140 C90 C100 107.2(13) . . ?
C140 C90 C89 114.5(13) . . ?
C158 C90 C100 109.5(14) . . ?
C158 C90 C140 110.1(13) . . ?
C158 C90 C89 109.4(11) . . ?
C89 C90 C100 105.9(11) . . ?
C122 C92 S10 114.9(17) . . ?
C122 C92 C121 124.1(19) . . ?
C121 C92 S10 120.8(16) . . ?
O13 C94 C104 119(2) . . ?
C65 C94 O13 121(3) . . ?
C65 C94 C104 121(3) . . ?
C69 C96 C84 113.1(12) . . ?
C71 C96 C84 106.1(12) . . ?
C71 C96 C69 109.4(14) . . ?
C9 C96 C84 109.3(13) . . ?
C9 C96 C69 108.2(13) . . ?
C9 C96 C71 110.7(14) . . ?
C176 C98 C103 111.1(15) . . ?
C176 C98 C15 109.2(15) . . ?
C176 C98 C61 108.9(12) . . ?
C103 C98 C15 108.5(14) . . ?
C103 C98 C61 109.2(13) . . ?
C61 C98 C15 109.9(13) . . ?
C61 C98 C11 107(2) . . ?
C87 C98 C61 108(2) . . ?
C87 C98 C175 111.3(18) . . ?
C87 C98 C11 109.2(18) . . ?
C175 C98 C61 112(2) . . ?
C175 C98 C11 109.1(18) . . ?
C90 C100 H10D 109.5 . . ?
C90 C100 H10E 109.5 . . ?
C90 C100 H10F 109.5 . . ?
H10D C100 H10E 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
O22 C102 O2 124(2) . . ?
O22 C102 C40 121(2) . . ?
O2 C102 C40 115(2) . . ?
C1 C104 S5 122(2) . . ?
C1 C104 C94 115(3) . . ?
C94 C104 S5 123(2) . . ?
C38 C106 H10G 109.5 . . ?
C38 C106 H10H 109.5 . . ?
C38 C106 H10I 109.5 . . ?
H10G C106 H10H 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
C154 C108 H10J 109.5 . . ?
C154 C108 H10K 109.5 . . ?
C154 C108 H10L 109.5 . . ?
C112 C110 S3 123.4(19) . . ?
C112 C110 C120 120.0 . . ?
C120 C110 S3 116.6(19) . . ?
C110 C112 O1 119(2) . . ?
C110 C112 C114 120.0 . . ?
C114 C112 O1 121(2) . . ?
C112 C114 S7 121(2) . . ?
C116 C114 S7 119(2) . . ?
C116 C114 C112 120.0 . . ?
C114 C116 H116 120.0 . . ?
C114 C116 C118 120.0 . . ?
C118 C116 H116 120.0 . . ?
C116 C118 C120 120.0 . . ?
C116 C118 C163 118(2) . . ?
C120 C118 C163 122(2) . . ?
C110 C120 H120 120.0 . . ?
C118 C120 C110 120.0 . . ?
C118 C120 H120 120.0 . . ?
C88 C122 C92 125(2) . . ?
C88 C122 H122 117.4 . . ?
C92 C122 H122 117.4 . . ?
C126 C124 O9 116(2) . . ?
C126 C124 C134 120.0 . . ?
C134 C124 O9 124(2) . . ?
C124 C126 H126 120.0 . . ?
C124 C126 C128 120.0 . . ?
C128 C126 H126 120.0 . . ?
C126 C128 H128 120.0 . . ?
C126 C128 C130 120.0 . . ?
C130 C128 H128 120.0 . . ?
C128 C130 H130 120.0 . . ?
C132 C130 C128 120.0 . . ?
C132 C130 H130 120.0 . . ?
C130 C132 H132 120.0 . . ?
C130 C132 C134 120.0 . . ?
C134 C132 H132 120.0 . . ?
C124 C134 C156 117(2) . . ?
C132 C134 C124 120.0 . . ?
C132 C134 C156 123(2) . . ?
C1 C136 C164 124(2) . . ?
C1 C136 C119 115(2) . . ?
C119 C136 C164 121(2) . . ?
C171 C138 C58 107.3(13) . . ?
C171 C138 C43 104.5(15) . . ?
C43 C138 C58 114.9(14) . . ?
C173 C138 C58 110.0(14) . . ?
C173 C138 C171 112.7(16) . . ?
C173 C138 C43 107.4(15) . . ?
C90 C140 H14G 109.5 . . ?
C90 C140 H14H 109.5 . . ?
C90 C140 H14I 109.5 . . ?
H14G C140 H14H 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C139 C142 H14A 109.5 . . ?
C139 C142 H14B 109.5 . . ?
C139 C142 H14C 109.5 . . ?
C148 C144 C63 104.9(16) . . ?
C129 C144 C148 110.7(15) . . ?
C129 C144 C63 114.3(19) . . ?
C143 C144 C148 106.1(16) . . ?
C143 C144 C63 108.1(15) . . ?
C143 C144 C129 112(2) . . ?
H14J C146 H14K 109.5 . . ?
H14J C146 H14L 109.5 . . ?
H14K C146 H14L 109.4 . . ?
C150 C146 H14J 109.4 . . ?
C150 C146 H14K 109.7 . . ?
C150 C146 H14L 109.3 . . ?
C144 C148 H14M 109.5 . . ?
C144 C148 H14N 109.5 . . ?
C144 C148 H14O 109.5 . . ?
H14M C148 H14N 109.5 . . ?
H14M C148 H14O 109.5 . . ?
H14N C148 H14O 109.5 . . ?
C146 C150 C170 108.5(6) . . ?
C146 C150 C131 112.8(8) . . ?
C131 C150 C170 109.4(8) . . ?
C145 C150 C146 107.2(6) . . ?
C145 C150 C170 105.6(6) . . ?
C145 C150 C131 113.1(8) . . ?
C105 C152 C113 107.0(14) . . ?
C105 C152 C2 111.0(12) . . ?
C105 C152 C147 110.9(14) . . ?
C113 C152 C2 108.7(13) . . ?
C113 C152 C147 110.3(13) . . ?
C147 C152 C2 108.9(12) . . ?
C108 C154 C172 109.6(15) . . ?
C108 C154 C49 111.0(13) . . ?
C108 C154 C161 105.9(14) . . ?
C172 C154 C49 111.0(13) . . ?
C172 C154 C161 106.1(15) . . ?
C49 C154 C161 113.0(14) . . ?
O17 C156 O21 124(2) . . ?
O17 C156 C134 128(2) . . ?
O21 C156 C134 108(2) . . ?
C90 C158 H15D 109.5 . . ?
C90 C158 H15E 109.5 . . ?
C90 C158 H15F 109.5 . . ?
H15D C158 H15E 109.5 . . ?
H15D C158 H15F 109.5 . . ?
H15E C158 H15F 109.5 . . ?
H16A C160 H16B 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C139 C160 H16A 109.5 . . ?
C139 C160 H16B 109.5 . . ?
C139 C160 H16C 109.5 . . ?
H16D C162 H16E 109.5 . . ?
H16D C162 H16F 109.5 . . ?
H16E C162 H16F 109.5 . . ?
C174 C162 H16D 109.5 . . ?
C174 C162 H16E 109.5 . . ?
C174 C162 H16F 109.5 . . ?
C136 C164 C166 113.1(16) . . ?
C136 C164 C31 111.0(16) . . ?
C136 C164 C81 110.9(16) . . ?
C166 C164 C31 108.0(16) . . ?
C166 C164 C81 106.8(15) . . ?
C31 C164 C81 106.7(16) . . ?
C164 C166 H16G 109.5 . . ?
C164 C166 H16H 109.5 . . ?
C164 C166 H16I 109.5 . . ?
H16G C166 H16H 109.5 . . ?
H16G C166 H16I 109.5 . . ?
H16H C166 H16I 109.5 . . ?
H16J C168 H16K 109.5 . . ?
H16J C168 H16L 109.5 . . ?
H16K C168 H16L 109.5 . . ?
C174 C168 H16J 109.5 . . ?
C174 C168 H16K 109.5 . . ?
C174 C168 H16L 109.5 . . ?
C150 C170 H17M 109.6 . . ?
C150 C170 H17N 109.4 . . ?
C150 C170 H17O 109.4 . . ?
H17M C170 H17N 109.5 . . ?
H17M C170 H17O 109.5 . . ?
H17N C170 H17O 109.5 . . ?
C154 C172 H17P 110.2 . . ?
C154 C172 H17Q 109.3 . . ?
C154 C172 H17R 108.9 . . ?
H17P C172 H17Q 109.5 . . ?
H17P C172 H17R 109.5 . . ?
H17Q C172 H17R 109.5 . . ?
C88 C174 C162 111.5(13) . . ?
C88 C174 C45 109.5(13) . . ?
C162 C174 C45 109.4(14) . . ?
C168 C174 C88 107.2(13) . . ?
C168 C174 C162 106.3(14) . . ?
C168 C174 C45 113.0(14) . . ?
C98 C176 H17A 109.5 . . ?
C98 C176 H17B 109.5 . . ?
C98 C176 H17C 109.5 . . ?
H17A C176 H17B 109.5 . . ?
H17A C176 H17C 109.5 . . ?
H17B C176 H17C 109.5 . . ?
C20 C177 H177 118.4 . . ?
C93 C177 C20 123.1(13) . . ?
C93 C177 H177 118.4 . . ?
C12 C89 C90 125.2(17) . . ?
C32 C89 C12 115.2(14) . . ?
C32 C89 C90 119.5(17) . . ?
C174 C45 H45A 109.5 . . ?
C174 C45 H45B 109.5 . . ?
C174 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C4 C91 C28 121.0(13) . . ?
C4 C91 H91 119.5 . . ?
C28 C91 H91 119.5 . . ?
C29 C23 C109 110.4(15) . . ?
C29 C23 C35 107.2(15) . . ?
C29 C23 C141 111.1(17) . . ?
C35 C23 C109 109.8(15) . . ?
C141 C23 C109 111.7(15) . . ?
C141 C23 C35 106.6(16) . . ?
C14 C93 S8 118.6(11) . . ?
C177 C93 S8 117.7(10) . . ?
C177 C93 C14 123.7(15) . . ?
C24 C47 S4 122.5(11) . . ?
C24 C47 C74 119.8(13) . . ?
C74 C47 S4 117.7(9) . . ?
C3 C95 O20 123.7(9) . . ?
C3 C95 C25 120.0 . . ?
C25 C95 O20 116.3(9) . . ?
C95 C3 S16 122.4(8) . . ?
C95 C3 C97 120.0 . . ?
C97 C3 S16 117.6(8) . . ?
C3 C97 H97 120.0 . . ?
C49 C97 C3 120.0 . . ?
C49 C97 H97 120.0 . . ?
C97 C49 C154 116.1(10) . . ?
C97 C49 C99 120.0 . . ?
C99 C49 C154 123.9(10) . . ?
C49 C99 H99 120.0 . . ?
C49 C99 C25 120.0 . . ?
C25 C99 H99 120.0 . . ?
C95 C25 S12 120.2(7) . . ?
C99 C25 S12 119.7(8) . . ?
C99 C25 C95 120.0 . . ?
C12 C101 S8 121.2(14) . . ?
C12 C101 C72 117.8(16) . . ?
C72 C101 S8 121.0(10) . . ?
C20 C51 H51 119.1 . . ?
C26 C51 C20 121.8(14) . . ?
C26 C51 H51 119.1 . . ?
C98 C103 H10A 109.5 . . ?
C98 C103 H10B 109.5 . . ?
C98 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
O12 C13 C115 122.0(13) . . ?
O12 C13 C59 122.6(16) . . ?
C115 C13 C59 115.2(16) . . ?
C152 C105 H10M 109.5 . . ?
C152 C105 H10N 109.5 . . ?
C152 C105 H10O 109.5 . . ?
H10M C105 H10N 109.5 . . ?
H10M C105 H10O 109.5 . . ?
H10N C105 H10O 109.5 . . ?
C107 C53 O15 116.7(11) . . ?
C107 C53 C111 120.0 . . ?
C111 C53 O15 123.1(11) . . ?
C53 C107 S13 119.2(10) . . ?
C53 C107 C27 120.0 . . ?
C27 C107 S13 120.8(10) . . ?
C107 C27 H27 120.0 . . ?
C107 C27 C109 120.0 . . ?
C109 C27 H27 120.0 . . ?
C27 C109 C23 118.7(12) . . ?
C55 C109 C23 121.3(13) . . ?
C55 C109 C27 120.0 . . ?
C109 C55 H55 120.0 . . ?
C109 C55 C111 120.0 . . ?
C111 C55 H55 120.0 . . ?
C53 C111 S9 122.8(9) . . ?
C55 C111 S9 117.0(9) . . ?
C55 C111 C53 120.0 . . ?
O16 C7 C36 121.5(13) . . ?
O16 C7 C57 119.6(15) . . ?
C57 C7 C36 118.8(14) . . ?
C152 C113 H11D 109.5 . . ?
C152 C113 H11E 109.5 . . ?
C152 C113 H11F 109.5 . . ?
H11D C113 H11E 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C8 C57 S1 122.1(11) . . ?
C7 C57 S1 120.6(13) . . ?
C7 C57 C8 117.3(15) . . ?
C70 C115 S15 110.5(12) . . ?
C13 C115 S15 126.5(13) . . ?
C13 C115 C70 123.0(14) . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C20 C117 C127 112.4(11) . . ?
C73 C117 C20 108.7(11) . . ?
C73 C117 C127 107.9(13) . . ?
C73 C117 C37 107.9(13) . . ?
C37 C117 C20 110.0(12) . . ?
C37 C117 C127 109.9(12) . . ?
C13 C59 S12 114.0(14) . . ?
C125 C59 S12 120.9(14) . . ?
C125 C59 C13 125.1(18) . . ?
C136 C119 H119 119.2 . . ?
C65 C119 C136 122(3) . . ?
C65 C119 H119 119.2 . . ?
C98 C15 H15A 109.5 . . ?
C98 C15 H15B 109.5 . . ?
C98 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O11 C121 C54 127(2) . . ?
O11 C121 C92 119.8(16) . . ?
C92 C121 C54 113(2) . . ?
C8 C61 C30 114.3(13) . . ?
C8 C61 C98 120.3(14) . . ?
C30 C61 C98 125.4(14) . . ?
C38 C123 H12A 109.5 . . ?
C38 C123 H12B 109.5 . . ?
C38 C123 H12C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C164 C31 H31A 109.5 . . ?
C164 C31 H31B 109.5 . . ?
C164 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C59 C125 H125 119.4 . . ?
C59 C125 C2 121.2(15) . . ?
C2 C125 H125 119.4 . . ?
C144 C63 H63A 109.5 . . ?
C144 C63 H63B 109.5 . . ?
C144 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C117 C127 H12D 109.5 . . ?
C117 C127 H12E 109.5 . . ?
C117 C127 H12F 109.5 . . ?
H12D C127 H12E 109.5 . . ?
H12D C127 H12F 109.5 . . ?
H12E C127 H12F 109.5 . . ?
C70 C2 C152 122.1(15) . . ?
C125 C2 C70 117.1(14) . . ?
C125 C2 C152 120.8(14) . . ?
C52 C129 C78 115.1(16) . . ?
C52 C129 C144 119.3(19) . . ?
C78 C129 C144 124(2) . . ?
C94 C65 S7 119(2) . . ?
C119 C65 S7 121(2) . . ?
C119 C65 C94 120(3) . . ?
C33 C131 C150 115.7(9) . . ?
C33 C131 C17 120.0 . . ?
C17 C131 C150 124.3(9) . . ?
C131 C33 H33 120.0 . . ?
C131 C33 C133 120.0 . . ?
C133 C33 H33 120.0 . . ?
C33 C133 S2 120.0(8) . . ?
C67 C133 S2 120.0(8) . . ?
C67 C133 C33 120.0 . . ?
O18 C67 C133 126.2(10) . . ?
O18 C67 C135 113.8(10) . . ?
C133 C67 C135 120.0 . . ?
C67 C135 S14 122.7(8) . . ?
C67 C135 C17 120.0 . . ?
C17 C135 S14 117.2(8) . . ?
C131 C17 H17 120.0 . . ?
C135 C17 C131 120.0 . . ?
C135 C17 H17 120.0 . . ?
H13A C137 H13B 109.5 . . ?
H13A C137 H13C 109.5 . . ?
H13B C137 H13C 109.5 . . ?
C139 C137 H13A 109.5 . . ?
C139 C137 H13B 109.5 . . ?
C139 C137 H13C 109.5 . . ?
C96 C69 H69A 109.5 . . ?
C96 C69 H69B 109.5 . . ?
C96 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C142 C139 C160 103.1(13) . . ?
C142 C139 C79 111.2(13) . . ?
C160 C139 C79 112.7(13) . . ?
C137 C139 C142 108.1(13) . . ?
C137 C139 C160 108.3(14) . . ?
C137 C139 C79 112.9(12) . . ?
C23 C35 H35A 109.7 . . ?
C23 C35 H35B 109.1 . . ?
C23 C35 H35C 109.6 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C23 C141 H14D 109.5 . . ?
C23 C141 H14E 109.5 . . ?
C23 C141 H14F 109.5 . . ?
H14D C141 H14E 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C96 C71 H71A 109.5 . . ?
C96 C71 H71B 109.5 . . ?
C96 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C144 C143 H14P 109.5 . . ?
C144 C143 H14Q 109.5 . . ?
C144 C143 H14R 109.5 . . ?
H14P C143 H14Q 109.5 . . ?
H14P C143 H14R 109.5 . . ?
H14Q C143 H14R 109.5 . . ?
C96 C9 H9A 109.5 . . ?
C96 C9 H9B 109.5 . . ?
C96 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C150 C145 H14S 109.5 . . ?
C150 C145 H14T 109.4 . . ?
C150 C145 H14U 109.5 . . ?
H14S C145 H14T 109.5 . . ?
H14S C145 H14U 109.5 . . ?
H14T C145 H14U 109.5 . . ?
C117 C73 H73A 109.5 . . ?
C117 C73 H73B 109.5 . . ?
C117 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C152 C147 H14V 109.5 . . ?
C152 C147 H14W 109.5 . . ?
C152 C147 H14X 109.5 . . ?
H14V C147 H14W 109.5 . . ?
H14V C147 H14X 109.5 . . ?
H14W C147 H14X 109.5 . . ?
C117 C37 H37A 109.5 . . ?
C117 C37 H37B 109.5 . . ?
C117 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C75 C149 O7 118.7(12) . . ?
C75 C149 C77 120.0 . . ?
C77 C149 O7 121.3(12) . . ?
C149 C75 S13 119.1(10) . . ?
C149 C75 C151 120.0 . . ?
C151 C75 S13 120.8(10) . . ?
C75 C151 H151 120.0 . . ?
C19 C151 C75 120.0 . . ?
C19 C151 H151 120.0 . . ?
C151 C19 C167 118.7(14) . . ?
C153 C19 C151 120.0 . . ?
C153 C19 C167 121.1(14) . . ?
C19 C153 H153 120.0 . . ?
C77 C153 C19 120.0 . . ?
C77 C153 H153 120.0 . . ?
C149 C77 S11 123.3(10) . . ?
C153 C77 S11 116.6(10) . . ?
C153 C77 C149 120.0 . . ?
O3 C155 C39 118.7(11) . . ?
O3 C155 C5 121.1(11) . . ?
C39 C155 C5 120.0 . . ?
C155 C39 S11 122.9(9) . . ?
C157 C39 S11 117.1(9) . . ?
C157 C39 C155 120.0 . . ?
C39 C157 H157 120.0 . . ?
C79 C157 C39 120.0 . . ?
C79 C157 H157 120.0 . . ?
C157 C79 C139 122.2(11) . . ?
C157 C79 C159 120.0 . . ?
C159 C79 C139 117.7(11) . . ?
C79 C159 H159 120.0 . . ?
C79 C159 C5 120.0 . . ?
C5 C159 H159 120.0 . . ?
C155 C5 S10 121.4(9) . . ?
C159 C5 S10 118.4(9) . . ?
C159 C5 C155 120.0 . . ?
C154 C161 H16S 109.5 . . ?
C154 C161 H16T 109.5 . . ?
C154 C161 H16U 109.5 . . ?
H16S C161 H16T 109.5 . . ?
H16S C161 H16U 109.5 . . ?
H16T C161 H16U 109.5 . . ?
C164 C81 H81A 109.5 . . ?
C164 C81 H81B 109.5 . . ?
C164 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C118 C163 C83 111.6(16) . . ?
C41 C163 C118 111.6(16) . . ?
C41 C163 C83 107.5(16) . . ?
C165 C163 C118 111.5(16) . . ?
C165 C163 C41 107.4(16) . . ?
C165 C163 C83 107.0(16) . . ?
C163 C41 H41A 109.5 . . ?
C163 C41 H41B 109.5 . . ?
C163 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C163 C165 H16M 109.1 . . ?
C163 C165 H16N 110.8 . . ?
C163 C165 H16O 108.5 . . ?
H16M C165 H16N 109.5 . . ?
H16M C165 H16O 109.5 . . ?
H16N C165 H16O 109.5 . . ?
C163 C83 H83A 109.5 . . ?
C163 C83 H83B 109.5 . . ?
C163 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C21 C167 C19 110.2(16) . . ?
C21 C167 C169 107.6(16) . . ?
C169 C167 C19 107.6(15) . . ?
C85 C167 C19 114.8(16) . . ?
C85 C167 C21 105.5(16) . . ?
C85 C167 C169 111.0(16) . . ?
C167 C21 H21A 109.1 . . ?
C167 C21 H21B 111.2 . . ?
C167 C21 H21C 108.2 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.4 . . ?
H21B C21 H21C 109.4 . . ?
C167 C169 H16P 109.7 . . ?
C167 C169 H16Q 111.1 . . ?
C167 C169 H16R 107.7 . . ?
H16P C169 H16Q 109.5 . . ?
H16P C169 H16R 109.4 . . ?
H16Q C169 H16R 109.5 . . ?
C167 C85 H85A 109.5 . . ?
C167 C85 H85B 109.5 . . ?
C167 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C138 C171 H17D 109.5 . . ?
C138 C171 H17E 109.5 . . ?
C138 C171 H17F 109.5 . . ?
H17D C171 H17E 109.5 . . ?
H17D C171 H17F 109.5 . . ?
H17E C171 H17F 109.5 . . ?
C138 C43 H43A 109.5 . . ?
C138 C43 H43B 109.5 . . ?
C138 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C138 C173 H17G 109.5 . . ?
C138 C173 H17H 109.5 . . ?
C138 C173 H17I 109.5 . . ?
H17G C173 H17H 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
C98 C87 H87A 109.5 . . ?
C98 C87 H87B 109.8 . . ?
C98 C87 H87C 109.0 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C98 C175 H17J 109.3 . . ?
C98 C175 H17K 109.8 . . ?
C98 C175 H17L 109.3 . . ?
H17J C175 H17K 109.4 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
C98 C11 H11A 109.5 . . ?
C98 C11 H11B 109.5 . . ?
C98 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag6 S6 C4 C74 -15.5(13) . . . . ?
Ag6 S6 C4 C91 166.0(11) . . . . ?
Ag6 S6 C80 C16 -4.7(18) . . . . ?
Ag6 S6 C80 C78 -172.5(16) . . . . ?
Ag6 S15 C26 C14 27.3(11) . . . . ?
Ag6 S15 C26 C51 -155.9(10) . . . . ?
Ag6 S15 C115 C70 -179.1(12) . . . . ?
Ag6 S15 C115 C13 4.5(19) . . . . ?
Ag6 O4 C14 C26 -31.2(15) . . . . ?
Ag6 O4 C14 C93 142.4(12) . . . . ?
Ag6 O10 C16 C80 -14(2) . . . . ?
Ag6 O10 C16 C82 178.4(13) . . . . ?
Ag6 O12 C13 C115 4(2) . . . . ?
Ag6 O12 C13 C59 178.5(12) . . . . ?
Ag6 O14 C74 C4 16.2(18) . . . . ?
Ag6 O14 C74 C47 -165.1(10) . . . . ?
Ag8 S4 C10 C18 141.6(10) . . . . ?
Ag8 S4 C10 C68 -30.5(12) . . . . ?
Ag8 S4 C47 C24 -150.5(11) . . . . ?
Ag8 S4 C47 C74 27.1(11) . . . . ?
Ag8 S8 C93 C14 -37.9(12) . . . . ?
Ag8 S8 C93 C177 139.7(10) . . . . ?
Ag8 S8 C101 C12 -156.4(11) . . . . ?
Ag8 S8 C101 C72 24.6(13) . . . . ?
Ag8 O14 C74 C4 151.3(12) . . . . ?
Ag8 O14 C74 C47 -29.9(16) . . . . ?
Ag2 S16 C34 C32 167.1(11) . . . . ?
Ag2 S16 C34 C72 -11.4(15) . . . . ?
Ag2 S16 C3 C95 2.2(9) . . . . ?
Ag2 S16 C3 C97 -178.1(6) . . . . ?
Ag2 S2 C6 C22 -153.5(11) . . . . ?
Ag2 S2 C6 C68 23.4(12) . . . . ?
Ag2 S2 C133 C33 -174.6(6) . . . . ?
Ag2 S2 C133 C67 7.7(8) . . . . ?
Ag2 O6 C68 C6 -33.5(13) . . . . ?
Ag2 O6 C68 C10 145.7(10) . . . . ?
Ag2 O8 C72 C34 10.6(17) . . . . ?
Ag2 O8 C72 C101 -162.7(11) . . . . ?
Ag2 O18 C67 C133 -0.9(13) . . . . ?
Ag2 O18 C67 C135 176.4(5) . . . . ?
Ag2 O20 C95 C3 -4.9(12) . . . . ?
Ag2 O20 C95 C25 177.1(6) . . . . ?
Ag5 S1 C62 C60 145.4(7) . . . . ?
Ag5 S1 C62 C64 -29.2(8) . . . . ?
Ag5 S1 C57 C8 -153.1(13) . . . . ?
Ag5 S1 C57 C7 26.1(15) . . . . ?
Ag5 S10 C92 C122 148.1(12) . . . . ?
Ag5 S10 C92 C121 -27.1(16) . . . . ?
Ag5 S10 C5 C155 23.9(7) . . . . ?
Ag5 S10 C5 C159 -151.8(6) . . . . ?
Ag3 S9 C54 C76 -163.3(17) . . . . ?
Ag3 S9 C54 C121 18.5(14) . . . . ?
Ag3 S9 C111 C53 0.1(11) . . . . ?
Ag3 S9 C111 C55 175.7(7) . . . . ?
Ag3 S5 C36 C30 165.3(13) . . . . ?
Ag3 S5 C36 C7 -12.2(15) . . . . ?
Ag3 S5 C104 C1 -177.1(18) . . . . ?
Ag3 S5 C104 C94 3(2) . . . . ?
Ag3 O16 C7 C36 16(2) . . . . ?
Ag3 O16 C7 C57 -162.0(13) . . . . ?
Ag3 O11 C121 C54 -20(2) . . . . ?
Ag3 O11 C121 C92 159.2(13) . . . . ?
Ag3 O13 C94 C104 -1(3) . . . . ?
Ag3 O13 C94 C65 177.1(17) . . . . ?
Ag3 O15 C53 C107 -176.4(7) . . . . ?
Ag3 O15 C53 C111 -2.2(14) . . . . ?
Ag7 S11 C77 C149 -3.0(10) . . . . ?
Ag7 S11 C77 C153 -179.1(7) . . . . ?
Ag7 S11 C39 C155 -13.9(7) . . . . ?
Ag7 S11 C39 C157 165.9(5) . . . . ?
Ag7 S3 C66 C56 -159.6(7) . . . . ?
Ag7 S3 C66 C64 15.9(9) . . . . ?
Ag7 S3 C110 C112 2.0(10) . . . . ?
Ag7 S3 C110 C120 -178.9(7) . . . . ?
Ag7 O1 C112 C110 2.2(16) . . . . ?
Ag7 O1 C112 C114 -179.8(8) . . . . ?
Ag7 O3 C155 C39 23.5(14) . . . . ?
Ag7 O3 C155 C5 -161.8(6) . . . . ?
Ag7 O7 C149 C75 177.0(7) . . . . ?
Ag7 O7 C149 C77 -3.7(15) . . . . ?
Ag7 O19 C64 C62 155.7(7) . . . . ?
Ag7 O19 C64 C66 -26.2(15) . . . . ?
Zr1 S12 C25 C95 -6.1(7) . . . . ?
Zr1 S12 C25 C99 177.1(7) . . . . ?
Zr1 S12 C59 C13 4.0(13) . . . . ?
Zr1 S12 C59 C125 -178.5(16) . . . . ?
Zr1 S14 C82 C16 -6.5(15) . . . . ?
Zr1 S14 C82 C52 169.6(17) . . . . ?
Zr1 S14 C135 C67 0.0(8) . . . . ?
Zr1 S14 C135 C17 176.9(6) . . . . ?
Zr1 O10 C16 C80 -175.9(12) . . . . ?
Zr1 O10 C16 C82 16(3) . . . . ?
Zr1 O12 C13 C115 177.5(13) . . . . ?
Zr1 O12 C13 C59 -8(2) . . . . ?
Zr1 O18 C67 C133 -175.9(8) . . . . ?
Zr1 O18 C67 C135 1.4(15) . . . . ?
Zr1 O20 C95 C3 -172.7(8) . . . . ?
Zr1 O20 C95 C25 9.4(15) . . . . ?
Zr1 O22 C102 O2 176.3(16) . . . . ?
Zr1 O22 C102 C40 4(4) . . . . ?
Zr1 O5 C50 C40 7(2) . . . . ?
Zr1 O5 C50 C48 175.4(10) . . . . ?
Zr4 S13 C107 C53 7.5(10) . . . . ?
Zr4 S13 C107 C27 -174.4(8) . . . . ?
Zr4 S13 C75 C149 -8.5(10) . . . . ?
Zr4 S13 C75 C151 176.2(8) . . . . ?
Zr4 S7 C114 C112 2.6(11) . . . . ?
Zr4 S7 C114 C116 -179.5(8) . . . . ?
Zr4 S7 C65 C94 -10(2) . . . . ?
Zr4 S7 C65 C119 175(2) . . . . ?
Zr4 O1 C112 C110 177.3(9) . . . . ?
Zr4 O1 C112 C114 -5(2) . . . . ?
Zr4 O13 C94 C104 -173.6(13) . . . . ?
Zr4 O13 C94 C65 4(3) . . . . ?
Zr4 O7 C149 C75 8(2) . . . . ?
Zr4 O7 C149 C77 -172.8(10) . . . . ?
Zr4 O15 C53 C107 2.4(19) . . . . ?
Zr4 O15 C53 C111 176.6(10) . . . . ?
Zr4 O17 C156 O21 -166.1(14) . . . . ?
Zr4 O17 C156 C134 12(3) . . . . ?
Zr4 O9 C124 C126 165.4(13) . . . . ?
Zr4 O9 C124 C134 -14.5(18) . . . . ?
S1 C62 C64 O19 -7.4(14) . . . . ?
S1 C62 C64 C66 174.5(11) . . . . ?
S4 C10 C18 C84 -168.6(12) . . . . ?
S4 C10 C68 O6 -10.2(18) . . . . ?
S4 C10 C68 C6 168.9(10) . . . . ?
S6 C4 C74 O14 1(2) . . . . ?
S6 C4 C74 C47 -178.1(10) . . . . ?
S6 C4 C91 C28 178.6(11) . . . . ?
S10 C92 C122 C88 -174.1(14) . . . . ?
S10 C92 C121 O11 -8(2) . . . . ?
S10 C92 C121 C54 171.2(12) . . . . ?
S12 C59 C125 C2 -176.6(15) . . . . ?
S14 C135 C17 C131 -177.0(9) . . . . ?
S16 C34 C72 O8 1(2) . . . . ?
S16 C34 C72 C101 174.9(11) . . . . ?
S16 C3 C97 C49 -179.7(10) . . . . ?
S2 C6 C22 C84 172.9(13) . . . . ?
S2 C6 C68 O6 5.6(17) . . . . ?
S2 C6 C68 C10 -173.7(10) . . . . ?
S2 C133 C67 O18 -5.2(12) . . . . ?
S2 C133 C67 C135 177.7(9) . . . . ?
S9 C54 C76 C88 -178.1(18) . . . . ?
S9 C54 C121 O11 0(2) . . . . ?
S9 C54 C121 C92 -178.6(13) . . . . ?
S5 C36 C7 O16 -1(3) . . . . ?
S5 C36 C7 C57 176.2(13) . . . . ?
S11 C39 C157 C79 -179.8(9) . . . . ?
S3 C110 C112 O1 -2.9(16) . . . . ?
S3 C110 C112 C114 179.1(13) . . . . ?
S3 C110 C120 C118 -179.1(12) . . . . ?
S13 C107 C27 C109 -178.0(13) . . . . ?
S13 C75 C151 C19 175.3(13) . . . . ?
S7 C114 C116 C118 -177.9(14) . . . . ?
S15 C26 C51 C20 177.6(10) . . . . ?
O1 C112 C114 S7 -0.1(15) . . . . ?
O1 C112 C114 C116 -178.0(16) . . . . ?
O4 C14 C26 S15 0.9(18) . . . . ?
O4 C14 C26 C51 -175.8(12) . . . . ?
O4 C14 C93 S8 -4(2) . . . . ?
O4 C14 C93 C177 178.9(14) . . . . ?
O8 C72 C101 S8 -2(2) . . . . ?
O8 C72 C101 C12 179.2(13) . . . . ?
O10 C16 C80 S6 13(3) . . . . ?
O10 C16 C80 C78 -178.4(17) . . . . ?
O10 C16 C82 S14 -2(2) . . . . ?
O10 C16 C82 C52 -178.3(18) . . . . ?
O12 C13 C115 S15 -6(3) . . . . ?
O12 C13 C115 C70 177.6(16) . . . . ?
O12 C13 C59 S12 0(2) . . . . ?
O12 C13 C59 C125 -177.1(18) . . . . ?
O14 C74 C47 S4 2.1(19) . . . . ?
O14 C74 C47 C24 179.8(13) . . . . ?
O16 C7 C57 S1 1(2) . . . . ?
O16 C7 C57 C8 179.8(16) . . . . ?
O18 C67 C135 S14 -0.6(11) . . . . ?
O18 C67 C135 C17 -177.4(11) . . . . ?
O20 C95 C3 S16 1.8(13) . . . . ?
O20 C95 C3 C97 -177.9(13) . . . . ?
O20 C95 C25 S12 1.3(11) . . . . ?
O20 C95 C25 C99 178.1(12) . . . . ?
O3 C155 C39 S11 -5.5(12) . . . . ?
O3 C155 C39 C157 174.7(13) . . . . ?
O3 C155 C5 S10 9.8(12) . . . . ?
O3 C155 C5 C159 -174.6(13) . . . . ?
O13 C94 C104 S5 -2(3) . . . . ?
O13 C94 C104 C1 178(2) . . . . ?
O13 C94 C65 S7 7(3) . . . . ?
O13 C94 C65 C119 -177(2) . . . . ?
O7 C149 C75 S13 4.0(14) . . . . ?
O7 C149 C75 C151 179.3(15) . . . . ?
O7 C149 C77 S11 4.7(15) . . . . ?
O7 C149 C77 C153 -179.3(15) . . . . ?
O15 C53 C107 S13 -7.5(13) . . . . ?
O15 C53 C107 C27 174.4(14) . . . . ?
O15 C53 C111 S9 1.4(15) . . . . ?
O15 C53 C111 C55 -174.0(14) . . . . ?
O9 C124 C126 C128 -179.9(10) . . . . ?
O9 C124 C134 C132 179.9(11) . . . . ?
O9 C124 C134 C156 -1.4(12) . . . . ?
O19 C64 C66 S3 6.4(14) . . . . ?
O19 C64 C66 C56 -178.1(16) . . . . ?
C1 C136 C164 C166 -22(3) . . . . ?
C1 C136 C164 C31 -144(3) . . . . ?
C1 C136 C164 C81 98(3) . . . . ?
C1 C136 C119 C65 1(4) . . . . ?
C4 S6 C80 C16 -108.9(17) . . . . ?
C4 S6 C80 C78 83.4(18) . . . . ?
C4 C74 C47 S4 -179.1(11) . . . . ?
C4 C74 C47 C24 -1.4(19) . . . . ?
C6 S2 C133 C33 -70.6(9) . . . . ?
C6 S2 C133 C67 111.6(9) . . . . ?
C6 C22 C84 C18 4(2) . . . . ?
C6 C22 C84 C96 178.6(15) . . . . ?
C10 S4 C47 C24 98.5(12) . . . . ?
C10 S4 C47 C74 -83.9(12) . . . . ?
C10 C18 C84 C22 -4(2) . . . . ?
C10 C18 C84 C96 -178.8(13) . . . . ?
C14 C26 C51 C20 -5.6(19) . . . . ?
C18 C10 C68 O6 177.4(12) . . . . ?
C18 C10 C68 C6 -3.4(18) . . . . ?
C18 C84 C96 C69 -44(2) . . . . ?
C18 C84 C96 C71 75.5(18) . . . . ?
C18 C84 C96 C9 -165.1(16) . . . . ?
C20 C177 C93 S8 -177.2(11) . . . . ?
C20 C177 C93 C14 0(2) . . . . ?
C22 C6 C68 O6 -177.3(12) . . . . ?
C22 C6 C68 C10 3.5(19) . . . . ?
C22 C84 C96 C69 141.8(18) . . . . ?
C22 C84 C96 C71 -98(2) . . . . ?
C22 C84 C96 C9 21(2) . . . . ?
C24 C28 C38 C86 -169.4(14) . . . . ?
C24 C28 C38 C106 73.7(17) . . . . ?
C24 C28 C38 C123 -50.3(17) . . . . ?
C24 C28 C91 C4 1(2) . . . . ?
C26 S15 C115 C70 -75.5(15) . . . . ?
C26 S15 C115 C13 108.1(18) . . . . ?
C26 C14 C93 S8 170.1(10) . . . . ?
C26 C14 C93 C177 -7(2) . . . . ?
C28 C24 C47 S4 179.7(11) . . . . ?
C28 C24 C47 C74 2(2) . . . . ?
C30 C36 C7 O16 -178.9(17) . . . . ?
C30 C36 C7 C57 -1(3) . . . . ?
C32 C34 C72 O8 -177.0(13) . . . . ?
C32 C34 C72 C101 -4(2) . . . . ?
C34 S16 C3 C95 -102.7(10) . . . . ?
C34 S16 C3 C97 77.0(9) . . . . ?
C34 C32 C89 C12 5(2) . . . . ?
C34 C32 C89 C90 -172.5(13) . . . . ?
C34 C72 C101 S8 -174.9(12) . . . . ?
C34 C72 C101 C12 6(2) . . . . ?
C36 S5 C104 C1 78(2) . . . . ?
C36 S5 C104 C94 -102.3(19) . . . . ?
C36 C30 C61 C8 3(3) . . . . ?
C36 C30 C61 C98 -178.3(16) . . . . ?
C36 C7 C57 S1 -177.0(13) . . . . ?
C36 C7 C57 C8 2(3) . . . . ?
C38 C28 C91 C4 178.9(13) . . . . ?
C40 C42 C44 C46 0.0 . . . . ?
C42 C40 C50 O5 168(2) . . . . ?
C42 C40 C50 C48 0.0 . . . . ?
C42 C40 C102 O22 -173.8(19) . . . . ?
C42 C40 C102 O2 13(3) . . . . ?
C42 C44 C46 C48 0.0 . . . . ?
C44 C46 C48 C50 0.0 . . . . ?
C46 C48 C50 O5 -169.3(18) . . . . ?
C46 C48 C50 C40 0.0 . . . . ?
C50 C40 C42 C44 0.0 . . . . ?
C50 C40 C102 O22 -4(3) . . . . ?
C50 C40 C102 O2 -176.8(17) . . . . ?
C54 S9 C111 C53 108.5(12) . . . . ?
C54 S9 C111 C55 -76.0(11) . . . . ?
C54 C76 C88 C122 -3(3) . . . . ?
C54 C76 C88 C174 -180.0(19) . . . . ?
C56 C58 C60 C62 0.0 . . . . ?
C56 C58 C138 C171 77.5(17) . . . . ?
C56 C58 C138 C43 -166.7(15) . . . . ?
C56 C58 C138 C173 -45.5(18) . . . . ?
C58 C56 C66 S3 175.6(11) . . . . ?
C58 C56 C66 C64 0.0 . . . . ?
C58 C60 C62 S1 -174.6(11) . . . . ?
C58 C60 C62 C64 0.0 . . . . ?
C60 C58 C138 C171 -107.5(16) . . . . ?
C60 C58 C138 C43 8.2(19) . . . . ?
C60 C58 C138 C173 129.5(15) . . . . ?
C60 C62 C64 O19 178.1(16) . . . . ?
C60 C62 C64 C66 0.0 . . . . ?
C62 S1 C57 C8 95.8(14) . . . . ?
C62 S1 C57 C7 -85.0(15) . . . . ?
C62 C64 C66 S3 -175.5(11) . . . . ?
C62 C64 C66 C56 0.0 . . . . ?
C66 S3 C110 C112 108.1(11) . . . . ?
C66 S3 C110 C120 -72.8(10) . . . . ?
C66 C56 C58 C60 0.0 . . . . ?
C66 C56 C58 C138 174.9(14) . . . . ?
C68 C6 C22 C84 -4(2) . . . . ?
C68 C10 C18 C84 4(2) . . . . ?
C74 C4 C91 C28 0(2) . . . . ?
C76 C54 C121 O11 -178.0(17) . . . . ?
C76 C54 C121 C92 3(2) . . . . ?
C76 C88 C122 C92 2(3) . . . . ?
C76 C88 C174 C162 180(2) . . . . ?
C76 C88 C174 C168 64(2) . . . . ?
C76 C88 C174 C45 -59(2) . . . . ?
C80 S6 C4 C74 88.8(14) . . . . ?
C80 S6 C4 C91 -89.8(13) . . . . ?
C80 C16 C82 S14 -170.3(14) . . . . ?
C80 C16 C82 C52 14(3) . . . . ?
C80 C78 C129 C52 -10(4) . . . . ?
C80 C78 C129 C144 -176(2) . . . . ?
C82 S14 C135 C67 -99.5(9) . . . . ?
C82 S14 C135 C17 77.4(8) . . . . ?
C82 C16 C80 S6 -178.6(14) . . . . ?
C82 C16 C80 C78 -10(3) . . . . ?
C82 C52 C129 C78 13(4) . . . . ?
C82 C52 C129 C144 180(2) . . . . ?
C92 S10 C5 C155 -83.3(10) . . . . ?
C92 S10 C5 C159 101.1(10) . . . . ?
C100 C90 C89 C12 45(2) . . . . ?
C100 C90 C89 C32 -137.7(18) . . . . ?
C102 C40 C42 C44 170(2) . . . . ?
C102 C40 C50 O5 -1(2) . . . . ?
C102 C40 C50 C48 -169(2) . . . . ?
C104 S5 C36 C30 -86.7(16) . . . . ?
C104 S5 C36 C7 95.8(17) . . . . ?
C104 C1 C136 C164 -180(2) . . . . ?
C104 C1 C136 C119 0(4) . . . . ?
C104 C94 C65 S7 -175.6(17) . . . . ?
C104 C94 C65 C119 0(4) . . . . ?
C108 C154 C49 C97 -175.1(14) . . . . ?
C108 C154 C49 C99 2(2) . . . . ?
C110 S3 C66 C56 94.5(12) . . . . ?
C110 S3 C66 C64 -90.0(12) . . . . ?
C110 C112 C114 S7 177.9(14) . . . . ?
C110 C112 C114 C116 0.0 . . . . ?
C112 C110 C120 C118 0.0 . . . . ?
C112 C114 C116 C118 0.0 . . . . ?
C114 S7 C65 C94 88(2) . . . . ?
C114 S7 C65 C119 -88(3) . . . . ?
C114 C116 C118 C120 0.0 . . . . ?
C114 C116 C118 C163 -178.2(17) . . . . ?
C116 C118 C120 C110 0.0 . . . . ?
C116 C118 C163 C41 61(2) . . . . ?
C116 C118 C163 C165 -179.2(17) . . . . ?
C116 C118 C163 C83 -60(2) . . . . ?
C120 C110 C112 O1 178.0(16) . . . . ?
C120 C110 C112 C114 0.0 . . . . ?
C120 C118 C163 C41 -117.4(18) . . . . ?
C120 C118 C163 C165 3(2) . . . . ?
C120 C118 C163 C83 122.3(18) . . . . ?
C122 C88 C174 C162 3(3) . . . . ?
C122 C88 C174 C168 -113(2) . . . . ?
C122 C88 C174 C45 124(2) . . . . ?
C122 C92 C121 O11 177.3(16) . . . . ?
C122 C92 C121 C54 -4(3) . . . . ?
C124 C126 C128 C130 0.0 . . . . ?
C124 C134 C156 O17 2(2) . . . . ?
C124 C134 C156 O21 -179.9(9) . . . . ?
C126 C124 C134 C132 0.0 . . . . ?
C126 C124 C134 C156 178.7(12) . . . . ?
C126 C128 C130 C132 0.0 . . . . ?
C128 C130 C132 C134 0.0 . . . . ?
C130 C132 C134 C124 0.0 . . . . ?
C130 C132 C134 C156 -178.6(13) . . . . ?
C132 C134 C156 O17 -179.3(12) . . . . ?
C132 C134 C156 O21 -1.2(17) . . . . ?
C134 C124 C126 C128 0.0 . . . . ?
C136 C1 C104 S5 180(2) . . . . ?
C136 C1 C104 C94 -1(4) . . . . ?
C136 C119 C65 S7 175(2) . . . . ?
C136 C119 C65 C94 -1(4) . . . . ?
C138 C58 C60 C62 -175.0(13) . . . . ?
C140 C90 C89 C12 163.2(17) . . . . ?
C140 C90 C89 C32 -20(2) . . . . ?
C142 C139 C79 C157 122.3(12) . . . . ?
C142 C139 C79 C159 -54.1(15) . . . . ?
C146 C150 C131 C33 60.1(10) . . . . ?
C146 C150 C131 C17 -117.6(9) . . . . ?
C148 C144 C129 C52 71(3) . . . . ?
C148 C144 C129 C78 -124(3) . . . . ?
C150 C131 C33 C133 -177.8(11) . . . . ?
C150 C131 C17 C135 177.7(12) . . . . ?
C154 C49 C99 C25 -177.4(15) . . . . ?
C158 C90 C89 C12 -73(2) . . . . ?
C158 C90 C89 C32 104.4(19) . . . . ?
C160 C139 C79 C157 7.1(17) . . . . ?
C160 C139 C79 C159 -169.3(13) . . . . ?
C164 C136 C119 C65 -179(2) . . . . ?
C170 C150 C131 C33 -60.8(9) . . . . ?
C170 C150 C131 C17 121.5(8) . . . . ?
C172 C154 C49 C97 62.7(17) . . . . ?
C172 C154 C49 C99 -119.8(17) . . . . ?
C174 C88 C122 C92 179.1(17) . . . . ?
C176 C98 C61 C8 128(2) . . . . ?
C176 C98 C61 C30 -51(3) . . . . ?
C177 C20 C51 C26 -2(2) . . . . ?
C177 C20 C117 C127 153.6(15) . . . . ?
C177 C20 C117 C73 -87.1(18) . . . . ?
C177 C20 C117 C37 30.8(19) . . . . ?
C89 C12 C101 S8 177.7(12) . . . . ?
C89 C12 C101 C72 -3(2) . . . . ?
C89 C32 C34 S16 179.3(14) . . . . ?
C89 C32 C34 C72 -2(2) . . . . ?
C91 C4 C74 O14 179.2(14) . . . . ?
C91 C4 C74 C47 0(2) . . . . ?
C91 C28 C38 C86 12.2(19) . . . . ?
C91 C28 C38 C106 -104.7(17) . . . . ?
C91 C28 C38 C123 131.3(16) . . . . ?
C23 C109 C55 C111 177.1(17) . . . . ?
C93 S8 C101 C12 94.7(12) . . . . ?
C93 S8 C101 C72 -84.3(13) . . . . ?
C93 C14 C26 S15 -173.5(10) . . . . ?
C93 C14 C26 C51 9.8(18) . . . . ?
C47 S4 C10 C18 -109.9(11) . . . . ?
C47 S4 C10 C68 78.0(12) . . . . ?
C47 C24 C28 C38 179.8(12) . . . . ?
C47 C24 C28 C91 -2(2) . . . . ?
C95 C3 C97 C49 0.0 . . . . ?
C3 S16 C34 C32 -86.7(13) . . . . ?
C3 S16 C34 C72 94.8(14) . . . . ?
C3 C95 C25 S12 -176.8(10) . . . . ?
C3 C95 C25 C99 0.0 . . . . ?
C3 C97 C49 C154 177.6(14) . . . . ?
C3 C97 C49 C99 0.0 . . . . ?
C97 C49 C99 C25 0.0 . . . . ?
C49 C99 C25 S12 176.8(10) . . . . ?
C49 C99 C25 C95 0.0 . . . . ?
C25 S12 C59 C13 -94.3(13) . . . . ?
C25 S12 C59 C125 83.2(17) . . . . ?
C25 C95 C3 S16 179.7(10) . . . . ?
C25 C95 C3 C97 0.0 . . . . ?
C101 S8 C93 C14 71.2(12) . . . . ?
C101 S8 C93 C177 -111.2(12) . . . . ?
C101 C12 C89 C32 -2(2) . . . . ?
C101 C12 C89 C90 175.0(14) . . . . ?
C51 C20 C177 C93 4(2) . . . . ?
C51 C20 C117 C127 -29.1(19) . . . . ?
C51 C20 C117 C73 90.3(16) . . . . ?
C51 C20 C117 C37 -151.9(14) . . . . ?
C103 C98 C61 C8 -110(2) . . . . ?
C103 C98 C61 C30 71(2) . . . . ?
C13 C59 C125 C2 1(3) . . . . ?
C105 C152 C2 C70 -1(2) . . . . ?
C105 C152 C2 C125 179.6(19) . . . . ?
C53 C107 C27 C109 0.0 . . . . ?
C107 S13 C75 C149 90.9(11) . . . . ?
C107 S13 C75 C151 -84.4(10) . . . . ?
C107 C53 C111 S9 175.4(13) . . . . ?
C107 C53 C111 C55 0.0 . . . . ?
C107 C27 C109 C23 -177.2(16) . . . . ?
C107 C27 C109 C55 0.0 . . . . ?
C27 C109 C55 C111 0.0 . . . . ?
C109 C55 C111 S9 -175.7(12) . . . . ?
C109 C55 C111 C53 0.0 . . . . ?
C111 S9 C54 C76 89.7(19) . . . . ?
C111 S9 C54 C121 -88.5(14) . . . . ?
C111 C53 C107 S13 178.1(13) . . . . ?
C111 C53 C107 C27 0.0 . . . . ?
C113 C152 C2 C70 116.8(18) . . . . ?
C113 C152 C2 C125 -63(2) . . . . ?
C57 S1 C62 C60 -103.8(9) . . . . ?
C57 S1 C62 C64 81.7(9) . . . . ?
C57 C8 C61 C30 -2(3) . . . . ?
C57 C8 C61 C98 179.3(15) . . . . ?
C115 S15 C26 C14 -74.9(12) . . . . ?
C115 S15 C26 C51 101.8(12) . . . . ?
C115 C70 C2 C152 180.0(16) . . . . ?
C115 C70 C2 C125 0(3) . . . . ?
C115 C13 C59 S12 175.0(14) . . . . ?
C115 C13 C59 C125 -2(3) . . . . ?
C29 C23 C109 C27 -40(2) . . . . ?
C29 C23 C109 C55 142.5(19) . . . . ?
C117 C20 C177 C93 -178.1(13) . . . . ?
C117 C20 C51 C26 -179.2(12) . . . . ?
C59 S12 C25 C95 94.1(9) . . . . ?
C59 S12 C25 C99 -82.7(9) . . . . ?
C59 C13 C115 S15 178.9(13) . . . . ?
C59 C13 C115 C70 3(3) . . . . ?
C59 C125 C2 C70 1(3) . . . . ?
C59 C125 C2 C152 -179.5(18) . . . . ?
C119 C136 C164 C166 158(2) . . . . ?
C119 C136 C164 C31 37(3) . . . . ?
C119 C136 C164 C81 -82(3) . . . . ?
C15 C98 C61 C8 8(2) . . . . ?
C15 C98 C61 C30 -170(2) . . . . ?
C121 C54 C76 C88 0(3) . . . . ?
C121 C92 C122 C88 1(3) . . . . ?
C61 C8 C57 S1 178.7(14) . . . . ?
C61 C8 C57 C7 -1(3) . . . . ?
C61 C30 C36 S5 -179.0(14) . . . . ?
C61 C30 C36 C7 -1(3) . . . . ?
C63 C144 C129 C52 -47(3) . . . . ?
C63 C144 C129 C78 118(3) . . . . ?
C2 C70 C115 S15 -178.3(13) . . . . ?
C2 C70 C115 C13 -2(3) . . . . ?
C129 C52 C82 S14 169(2) . . . . ?
C129 C52 C82 C16 -16(4) . . . . ?
C129 C78 C80 S6 178(2) . . . . ?
C129 C78 C80 C16 9(3) . . . . ?
C65 S7 C114 C112 -95.2(15) . . . . ?
C65 S7 C114 C116 82.7(14) . . . . ?
C65 C94 C104 S5 -179.4(18) . . . . ?
C65 C94 C104 C1 1(3) . . . . ?
C131 C33 C133 S2 -177.7(10) . . . . ?
C131 C33 C133 C67 0.0 . . . . ?
C33 C131 C17 C135 0.0 . . . . ?
C33 C133 C67 O18 177.1(13) . . . . ?
C33 C133 C67 C135 0.0 . . . . ?
C133 S2 C6 C22 100.6(12) . . . . ?
C133 S2 C6 C68 -82.4(12) . . . . ?
C133 C67 C135 S14 176.8(10) . . . . ?
C133 C67 C135 C17 0.0 . . . . ?
C67 C135 C17 C131 0.0 . . . . ?
C135 S14 C82 C16 92.1(15) . . . . ?
C135 S14 C82 C52 -91.8(18) . . . . ?
C17 C131 C33 C133 0.0 . . . . ?
C137 C139 C79 C157 -116.0(14) . . . . ?
C137 C139 C79 C159 67.6(16) . . . . ?
C139 C79 C159 C5 176.5(11) . . . . ?
C35 C23 C109 C27 78(2) . . . . ?
C35 C23 C109 C55 -100(2) . . . . ?
C141 C23 C109 C27 -164.4(19) . . . . ?
C141 C23 C109 C55 18(2) . . . . ?
C143 C144 C129 C52 -171(2) . . . . ?
C143 C144 C129 C78 -6(3) . . . . ?
C145 C150 C131 C33 -178.1(6) . . . . ?
C145 C150 C131 C17 4.2(12) . . . . ?
C147 C152 C2 C70 -123.0(18) . . . . ?
C147 C152 C2 C125 57(2) . . . . ?
C149 C75 C151 C19 0.0 . . . . ?
C75 S13 C107 C53 -91.1(11) . . . . ?
C75 S13 C107 C27 86.9(10) . . . . ?
C75 C149 C77 S11 -175.9(12) . . . . ?
C75 C149 C77 C153 0.0 . . . . ?
C75 C151 C19 C153 0.0 . . . . ?
C75 C151 C19 C167 175.3(16) . . . . ?
C151 C19 C153 C77 0.0 . . . . ?
C151 C19 C167 C21 37(2) . . . . ?
C151 C19 C167 C169 -80(2) . . . . ?
C151 C19 C167 C85 156.4(18) . . . . ?
C19 C153 C77 S11 176.2(12) . . . . ?
C19 C153 C77 C149 0.0 . . . . ?
C153 C19 C167 C21 -147.3(17) . . . . ?
C153 C19 C167 C169 95.7(19) . . . . ?
C153 C19 C167 C85 -28(2) . . . . ?
C77 S11 C39 C155 91.3(8) . . . . ?
C77 S11 C39 C157 -89.0(8) . . . . ?
C77 C149 C75 S13 -175.3(13) . . . . ?
C77 C149 C75 C151 0.0 . . . . ?
C155 C39 C157 C79 0.0 . . . . ?
C39 S11 C77 C149 -107.5(11) . . . . ?
C39 S11 C77 C153 76.4(9) . . . . ?
C39 C155 C5 S10 -175.6(9) . . . . ?
C39 C155 C5 C159 0.0 . . . . ?
C39 C157 C79 C139 -176.3(12) . . . . ?
C39 C157 C79 C159 0.0 . . . . ?
C157 C79 C159 C5 0.0 . . . . ?
C79 C159 C5 S10 175.7(9) . . . . ?
C79 C159 C5 C155 0.0 . . . . ?
C5 S10 C92 C122 -102.9(14) . . . . ?
C5 S10 C92 C121 81.9(16) . . . . ?
C5 C155 C39 S11 179.8(9) . . . . ?
C5 C155 C39 C157 0.0 . . . . ?
C161 C154 C49 C97 -56.3(18) . . . . ?
C161 C154 C49 C99 121.1(17) . . . . ?
C163 C118 C120 C110 178.2(17) . . . . ?
C167 C19 C153 C77 -175.2(16) . . . . ?
C87 C98 C61 C8 -57(3) . . . . ?
C87 C98 C61 C30 124(3) . . . . ?
C175 C98 C61 C8 66(3) . . . . ?
C175 C98 C61 C30 -113(3) . . . . ?
C11 C98 C61 C8 -175(3) . . . . ?
C11 C98 C61 C30 6(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.410 -0.296 0.969 9008.0 1656.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.47(2)
2 0.53(2)

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Zr2Ag7
_database_code_depnum_ccdc_archive 'CCDC 2290844'
loop_
_audit_author_name
_audit_author_address
'Chao chaoliu'
;Central South University
China
;
_audit_update_record             
;
2023-08-25 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_Zr2Ag7              
; 
PROBLEM: D-H Bond Without Acceptor  O5       --H5D      .     Please Check.   
RESPONSE:The hydrogen on the hydroxyl group of salicylate doesn't find a receptor.
;

# end Validation Reply Form
_audit_creation_date             2023-04-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C181 H191 Ag7 O25 S16 Zr2, C6 H16 N, C6 H15 N, 2(C2 H3 N), 2[C6H16N], 7[CH3CN]'
_chemical_formula_sum            'C197 H228 Ag7 N4 O25 S16 Zr2'
_chemical_formula_weight         4502.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONZrSAg
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'
Ag Ag 0.1306 4.2820 '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'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   19.50529(11)
_cell_length_b                   36.9188(2)
_cell_length_c                   32.66914(16)
_cell_angle_alpha                90
_cell_angle_beta                 98.6186(5)
_cell_angle_gamma                90
_cell_volume                     23259.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    83034
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.7220
_cell_measurement_theta_min      1.8380
_shelx_estimated_absorpt_T_max   0.224
_shelx_estimated_absorpt_T_min   0.125
_exptl_absorpt_coefficient_mu    7.114
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.18735
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear greenish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             9212
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0891
_diffrn_reflns_av_unetI/netI     0.0688
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.933
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            174967
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.933
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.980
_diffrn_reflns_theta_min         1.817
_diffrn_ambient_temperature      150
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   1.00   0.50    0.40    --  -47.45 105.00-149.00  160
  2  ω    -39.00 -14.00   0.50    1.62    --  -86.25  37.00-180.00   50
  3  ω    -42.00 -13.00   0.50    1.62    --  -86.25  37.00-120.00   58
  4  ω    -20.00  27.00   0.50    0.40    --  -47.45  19.00 -30.00   94
  5  ω    -41.00 -13.00   0.50    1.62    --  -86.25  37.00 -30.00   56
  6  ω    -49.00 -13.00   0.50    1.62    --  -86.25  77.00 -30.00   72
  7  ω    -50.00 -15.00   0.50    1.62    --  -86.25  57.00  60.00   70
  8  ω    -41.00 -14.00   0.50    1.62    --  -86.25  37.00  60.00   54
  9  ω    -26.00  26.00   0.50    0.40    --  -47.45  19.00 120.00  104
 10  ω    -42.00 -16.00   0.50    1.62    --  -86.25  37.00 150.00   52
 11  ω   -100.00 -60.00   0.50    1.62    --  -86.25  77.00 -30.00   80
 12  ω    -81.00 -15.00   0.50    1.62    --  -86.25 105.00-149.00  132
 13  ω    -24.00  26.00   0.50    0.40    --   47.45 -19.00-120.00  100
 14  ω     31.00  57.00   0.50    1.62    --   98.15 -57.00 -60.00   52
 15  ω     27.00  66.00   0.50    1.62    --   98.15 -57.00 -90.00   78
 16  ω     37.00  62.00   0.50    1.62    --   98.15 -57.00 -30.00   50
 17  ω     34.00  66.00   0.50    1.62    --   98.15 -57.00   0.00   64
 18  ω     25.00  50.00   0.50    0.40    --   47.45-105.00 110.00   50
 19  ω     44.00 109.00   0.50    1.62    --   98.15-105.00 110.00  130
 20  ω     29.00  56.00   0.50    1.62    --   98.15 -57.00 150.00   54
 21  ω     29.00  66.00   0.50    1.62    --   98.15 -57.00 120.00   74
 22  ω    102.00 143.00   0.50    1.62    --   98.15 105.00-149.00   82
 23  ω     35.00  62.00   0.50    1.62    --   98.15 -57.00-180.00   54
 24  ω     60.00 104.00   0.50    1.62    --   98.15-125.00-150.00   88
 25  ω   -109.00 -70.00   0.50    0.40    --  -47.45-125.00-180.00   78
 26  ω   -120.00 -76.00   0.50    0.40    --  -47.45-125.00 -90.00   88
 27  ω   -120.00 -95.00   0.50    1.62    --  -86.25-105.00 110.00   50
 28  ω   -112.00 -63.00   0.50    1.62    --  -86.25 -77.00 120.00   98
 29  ω   -155.00-139.50   0.50    1.62    --  -86.25 -77.00 120.00   31
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0076731000
_diffrn_orient_matrix_UB_12      -0.0379649000
_diffrn_orient_matrix_UB_13      -0.0197090000
_diffrn_orient_matrix_UB_21      0.0368472000
_diffrn_orient_matrix_UB_22      0.0132944000
_diffrn_orient_matrix_UB_23      -0.0357689000
_diffrn_orient_matrix_UB_31      0.0704647000
_diffrn_orient_matrix_UB_32      -0.0110640000
_diffrn_orient_matrix_UB_33      0.0246509000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                34839
_reflns_number_total             43385
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.374
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2681
_refine_ls_number_reflns         43385
_refine_ls_number_restraints     939
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0672
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0973P)²+61.2701P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.1947
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C98-C100
 2.2 with sigma of 0.01
 H01B-H04G
 2.2 with sigma of 0.01
 C58-C25
 1.5 with sigma of 0.01
 C053-C42 \\sim C053-C38
 with sigma of 0.02
 C053-C41 \\sim C053-C62
 with sigma of 0.02
 C053-C63 \\sim C053-C64
 with sigma of 0.02
 C04N-C59 \\sim C04N-C20
 with sigma of 0.02
 C04N-C21 \\sim C04N-C60
 with sigma of 0.02
 C04N-C61 \\sim C04N-C22
 with sigma of 0.02
 C28-C12 \\sim C28-C66
 with sigma of 0.02
 C28-C13 \\sim C28-C67
 with sigma of 0.02
 C28-C11 \\sim C28-C65
 with sigma of 0.02
 C04D-C68 \\sim C04D-C8
 with sigma of 0.02
 C04D-C69 \\sim C04D-C9
 with sigma of 0.02
 C04D-C70 \\sim C04D-C10
 with sigma of 0.02
 C03G-C73 \\sim C03G-C53
 with sigma of 0.02
 C03G-C71 \\sim C03G-C29
 with sigma of 0.02
 C03G-C72 \\sim C03G-C32
 with sigma of 0.02
 C04M-C74 \\sim C04M-C36
 with sigma of 0.02
 C04M-C76 \\sim C04M-C27
 with sigma of 0.02
 C04M-C75 \\sim C04M-C26
 with sigma of 0.02
 C05B-C78 \\sim C05B-C34
 with sigma of 0.02
 C05B-C80 \\sim C05B-C52
 with sigma of 0.02
 C05B-C81 \\sim C05B-C48
 with sigma of 0.02
 C86-C15 \\sim C86-C85
 with sigma of 0.02
 C86-C16 \\sim C86-C84
 with sigma of 0.02
 C86-C83 \\sim C86-C14
 with sigma of 0.02
 C90-C87 \\sim C90-C91
 with sigma of 0.02
 C90-C82 \\sim C90-C89
 with sigma of 0.02
 C90-C54 \\sim C90-C88
 with sigma of 0.02
 C97-C92 \\sim C97-C93
 with sigma of 0.02
 C97-C94 \\sim C97-C95
 with sigma of 0.02
 C97-C39 \\sim C97-C96
 with sigma of 0.02
 C101-C46 \\sim C101-C100
 with sigma of 0.02
 C101-C55 \\sim C101-C98
 with sigma of 0.02
 C101-C37 \\sim C101-C99
 with sigma of 0.02
 C7-C102 \\sim C7-C56
 with sigma of 0.02
 C7-C3 \\sim C7-C4
 with sigma of 0.02
 C7-C5 \\sim C7-C6
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C50 \\sim C24 \\sim C57 \\sim C23 \\sim C58 \\sim C25 \\sim N7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C22 \\sim C59 \\sim C20 \\sim C21 \\sim C60 \\sim C61: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C41 \\sim C62 \\sim C42 \\sim C63 \\sim C38 \\sim C64: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C11 \\sim C65 \\sim C12 \\sim C66 \\sim C13 \\sim C67: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C68 \\sim C8 \\sim C69 \\sim C9 \\sim C70 \\sim C10: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C53 \\sim C71 \\sim C29 \\sim C72 \\sim C32 \\sim C73: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C76 \\sim C27 \\sim C74 \\sim C36 \\sim C75 \\sim C26: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C48 \\sim C78 \\sim C34 \\sim C80 \\sim C52 \\sim C81: within 2A with sigma of
0.01 and sigma for terminal atoms of 0.02 within 2A
C83 \\sim C14 \\sim C16 \\sim C84 \\sim C15 \\sim C85 \\sim C86: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C88 \\sim C87 \\sim C82 \\sim C89 \\sim C54 \\sim C90 \\sim C91: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C92 \\sim C93 \\sim C94 \\sim C95 \\sim C39 \\sim C96 \\sim C97: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C55 \\sim C98 \\sim C37 \\sim C99 \\sim C46 \\sim C100 \\sim C101: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C102 \\sim C56 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
Uanis(C13) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C11) \\sim Ueq, Uanis(C12)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C44) \\sim Ueq, Uanis(C45) \\sim Ueq,
Uanis(C71) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C73) \\sim Ueq, Uanis(C68)
\\sim Ueq, Uanis(C69) \\sim Ueq, Uanis(C70) \\sim Ueq, Uanis(C87) \\sim Ueq,
Uanis(C54) \\sim Ueq, Uanis(C82) \\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18)
\\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C63) \\sim Ueq,
Uanis(C41) \\sim Ueq, Uanis(C21) \\sim Ueq, Uanis(C59) \\sim Ueq, Uanis(C61)
\\sim Ueq, Uanis(C80) \\sim Ueq, Uanis(C81) \\sim Ueq, Uanis(C46) \\sim Ueq,
Uanis(C75) \\sim Ueq, Uanis(C40) \\sim Ueq, Uanis(C30) \\sim Ueq, Uanis(C78)
\\sim Ueq, Uanis(C102) \\sim Ueq, Uanis(C3) \\sim Ueq, Uanis(C5) \\sim Ueq,
Uanis(C39) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C49) \\sim Ueq, Uanis(C51)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C83) \\sim Ueq,
Uanis(C25) \\sim Ueq, Uanis(C58) \\sim Ueq, Uanis(C57) \\sim Ueq, Uanis(C23)
\\sim Ueq, Uanis(C75) \\sim Ueq, Uanis(C76) \\sim Ueq, Uanis(C74) \\sim Ueq,
Uanis(C47) \\sim Ueq, Uanis(N4) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 C42, C41, C63
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C38, C62, C64
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C59, C21, C61
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C20, C60, C22
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C12, C13, C11
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C66, C67, C65
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C68, C69, C70
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, C9, C10
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C73, C71, C72
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C53, C29, C32
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C74, C76, C75
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C36, C27, C26
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C78, C80, C81
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C34, C52, C48
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C15, C16, C83
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C85, C84, C14
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C87, C82, C54
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C91, C89, C88
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C92, C94, C39
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C93, C95, C96
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C46, C55, C37
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C100, C98, C99
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C102, C3, C5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C56, C4, C6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C62)=Sof(H62A)=Sof(H62B)=Sof(H62C)=
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=1-FVAR(1)
 Sof(C42)=Sof(H42A)=Sof(H42B)=Sof(H42C)=Sof(C41)=Sof(H41A)=Sof(H41B)=Sof(H41C)=
 Sof(C63)=Sof(H63A)=Sof(H63B)=Sof(H63C)=FVAR(1)
 Sof(C22)=Sof(H22A)=Sof(H22B)=Sof(H22C)=Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=
 Sof(C60)=Sof(H60A)=Sof(H60B)=Sof(H60C)=1-FVAR(2)
 Sof(C59)=Sof(H59A)=Sof(H59B)=Sof(H59C)=Sof(C21)=Sof(H21A)=Sof(H21B)=Sof(H21C)=
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(H61C)=FVAR(2)
 Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(H67C)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(H65C)=
 Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=1-FVAR(3)
 Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=FVAR(3)
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=Sof(C10)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=1-FVAR(4)
 Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(H68C)=Sof(C69)=Sof(H69A)=Sof(H69B)=Sof(H69C)=
 Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=FVAR(4)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=
 Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=1-FVAR(5)
 Sof(C73)=Sof(H73A)=Sof(H73B)=Sof(H73C)=Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(H71C)=
 Sof(C72)=Sof(H72A)=Sof(H72B)=Sof(H72C)=FVAR(5)
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=
 Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=1-FVAR(6)
 Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(C76)=Sof(H76A)=Sof(H76B)=Sof(H76C)=
 Sof(C75)=Sof(H75A)=Sof(H75B)=Sof(H75C)=FVAR(6)
 Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(H48C)=
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(7)
 Sof(C78)=Sof(H78A)=Sof(H78B)=Sof(H78C)=Sof(C80)=Sof(H80A)=Sof(H80B)=Sof(H80C)=
 Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=FVAR(7)
 Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(H14C)=Sof(C85)=Sof(H85A)=Sof(H85B)=Sof(H85C)=
 Sof(C84)=Sof(H84A)=Sof(H84B)=Sof(H84C)=1-FVAR(8)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C83)=Sof(H83A)=Sof(H83B)=Sof(H83C)=FVAR(8)
 Sof(C88)=Sof(H88A)=Sof(H88B)=Sof(H88C)=Sof(C91)=Sof(H91A)=Sof(H91B)=Sof(H91C)=
 Sof(C89)=Sof(H89A)=Sof(H89B)=Sof(H89C)=1-FVAR(9)
 Sof(C87)=Sof(H87A)=Sof(H87B)=Sof(H87C)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=
 Sof(C54)=Sof(H54A)=Sof(H54B)=Sof(H54C)=FVAR(9)
 Sof(C95)=Sof(H95A)=Sof(H95B)=Sof(H95C)=Sof(C96)=Sof(H96A)=Sof(H96B)=Sof(H96C)=
 Sof(C93)=Sof(H93A)=Sof(H93B)=Sof(H93C)=1-FVAR(10)
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C94)=Sof(H94A)=Sof(H94B)=Sof(H94C)=
 Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=FVAR(10)
 Sof(C98)=Sof(H98A)=Sof(H98B)=Sof(H98C)=Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(H99C)=
 Sof(C100)=Sof(H10G)=Sof(H10H)=Sof(H10I)=1-FVAR(11)
 Sof(C46)=Sof(H46A)=Sof(H46B)=Sof(H46C)=Sof(C55)=Sof(H55A)=Sof(H55B)=Sof(H55C)=
 Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=FVAR(11)
 Sof(C56)=Sof(H56A)=Sof(H56B)=Sof(H56C)=Sof(C4)=Sof(H4A)=Sof(H4B)=Sof(H4C)=
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(H6C)=1-FVAR(12)
 Sof(C102)=Sof(H10A)=Sof(H10B)=Sof(H10C)=Sof(C3)=Sof(H3A)=Sof(H3B)=Sof(H3C)=
 Sof(C5)=Sof(H5A)=Sof(H5B)=Sof(H5C)=FVAR(12)
6.a Riding coordinates:
 C63(H63A,H63B,H63C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C33(H33A,H33B,
 H33C), C23(H23A,H23B,H23C), C64(H64A,H64B,H64C), C62(H62A,H62B,H62C), C38(H38A,
 H38B,H38C)
6.b Ternary CH refined with riding coordinates:
 N02Z(H02Z)
6.c Secondary CH2 refined with riding coordinates:
 C04P(H04C,H04D), C04U(H04E,H04I), C05A(H05J,H05K), C24(H24A,H24B), C57(H57A,
 H57B), C58(H58A,H58B)
6.d Aromatic/amide H refined with riding coordinates:
 C01K(H01K), C01M(H01M), C01Q(H01Q), C01R(H01R), C01S(H01S), C01W(H01W),
 C021(H021), C023(H023), C02G(H02G), C02H(H02H), C02J(H02J), C02M(H02M),
 C02O(H02O), C02P(H02P), C02T(H02T), C02U(H02U), C02W(H02W), C02X(H02X),
 C032(H032), C036(H036), C03A(H03A), C03D(H03D), C03I(H03I), C03T(H03T),
 C03U(H03U), C03Y(H03Y), C03Z(H03Z), C043(H043), C044(H044), C048(H048),
 C04A(H04A), C04B(H04B), C04F(H04F), C04G(H04G), C04H(H04H), C04J(H04J),
 C04K(H04K), C04S(H04S), C04V(H04V), C04W(H04W), C04X(H04X), C04Z(H04Z),
 C050(H050), C054(H054)
6.e Tetrahedral OH refined with riding coordinates:
 O019(H019), O01B(H01B)
6.f Idealised Me refined as rotating group:
 C46(H46A,H46B,H46C), C55(H55A,H55B,H55C), C058(H05G,H05H,H05I), C059(H05A,
 H05B,H05C), C05D(H05L,H05M,H05N), C05E(H05D,H05E,H05F), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C), C92(H92A,H92B,H92C), C37(H37A,H37B,H37C), C102(H10A,H10B,
 H10C), C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C05N(H05O,H05P,H05Q), C94(H94A,
 H94B,H94C), C5(H5A,H5B,H5C), C59(H59A,H59B,H59C), C74(H74A,H74B,H74C),
 C49(H49A,H49B,H49C), C68(H68A,H68B,H68C), C87(H87A,H87B,H87C), C40(H40A,H40B,
 H40C), C16(H16A,H16B,H16C), C42(H42A,H42B,H42C), C30(H30A,H30B,H30C),
 C061(H06A,H06B,H06C), C69(H69A,H69B,H69C), C73(H73A,H73B,H73C), C19(H19A,H19B,
 H19C), C70(H70A,H70B,H70C), C44(H44A,H44B,H44C), C71(H71A,H71B,H71C), C21(H21A,
 H21B,H21C), C82(H82A,H82B,H82C), C72(H72A,H72B,H72C), C39(H39A,H39B,H39C),
 C17(H17A,H17B,H17C), C76(H76A,H76B,H76C), C83(H83A,H83B,H83C), C43(H43A,H43B,
 H43C), C18(H18A,H18B,H18C), C78(H78A,H78B,H78C), C12(H12A,H12B,H12C), C61(H61A,
 H61B,H61C), C80(H80A,H80B,H80C), C75(H75A,H75B,H75C), C81(H81A,H81B,H81C),
 C45(H45A,H45B,H45C), C41(H41A,H41B,H41C), C54(H54A,H54B,H54C), C25(H25A,H25B,
 H25C), C22(H22A,H22B,H22C), C20(H20A,H20B,H20C), C60(H60A,H60B,H60C), C67(H67A,
 H67B,H67C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C9(H9A,H9B,H9C),
 C10(H10D,H10E,H10F), C8(H8A,H8B,H8C), C53(H53A,H53B,H53C), C29(H29A,H29B,H29C),
  C32(H32A,H32B,H32C), C27(H27A,H27B,H27C), C36(H36A,H36B,H36C), C26(H26A,H26B,
 H26C), C52(H52A,H52B,H52C), C48(H48A,H48B,H48C), C34(H34A,H34B,H34C), C14(H14A,
 H14B,H14C), C85(H85A,H85B,H85C), C84(H84A,H84B,H84C), C88(H88A,H88B,H88C),
 C91(H91A,H91B,H91C), C89(H89A,H89B,H89C), C95(H95A,H95B,H95C), C96(H96A,H96B,
 H96C), C93(H93A,H93B,H93C), C98(H98A,H98B,H98C), C99(H99A,H99B,H99C),
 C100(H10G,H10H,H10I), C56(H56A,H56B,H56C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C)
6.g Idealised tetrahedral OH refined as rotating group:
 O04O(H04O)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.33843(2) 0.39007(2) 0.67538(2) 0.04680(11) Uani 1 1 d . . . . .
Ag3 Ag 0.40671(2) 0.51183(2) 0.73617(2) 0.04687(11) Uani 1 1 d . . . . .
Ag6 Ag 0.36693(2) 0.18147(2) 0.71708(2) 0.04958(12) Uani 1 1 d . . . . .
Zr1 Zr 0.50148(2) 0.44552(2) 0.67715(2) 0.03495(11) Uani 1 1 d . . . . .
Ag7 Ag 0.26413(3) 0.33263(2) 0.55787(2) 0.05624(13) Uani 1 1 d . . . . .
Ag5 Ag 0.28221(2) 0.11938(2) 0.57747(2) 0.05389(12) Uani 1 1 d . . . . .
Zr2 Zr 0.37222(2) 0.20816(2) 0.60639(2) 0.03915(11) Uani 1 1 d . . . . .
Ag4 Ag 0.25073(3) 0.07701(2) 0.70046(2) 0.07017(16) Uani 1 1 d . . . . .
Ag2 Ag 0.20210(3) 0.46078(2) 0.73701(2) 0.06949(16) Uani 1 1 d . . . . .
S00A S 0.27851(7) 0.38834(4) 0.60146(4) 0.0385(3) Uani 1 1 d . . . . .
S00B S 0.26835(7) 0.26908(4) 0.58608(4) 0.0418(3) Uani 1 1 d . . . . .
S00C S 0.48921(8) 0.16573(4) 0.75135(5) 0.0470(3) Uani 1 1 d . . . . .
S00D S 0.60849(8) 0.41061(4) 0.73652(4) 0.0458(3) Uani 1 1 d . . . . .
S00E S 0.50296(7) 0.47649(4) 0.59299(4) 0.0437(3) Uani 1 1 d . . . . .
S00F S 0.36015(9) 0.33530(4) 0.72175(4) 0.0481(3) Uani 1 1 d . . . . .
S00G S 0.37985(8) 0.56837(4) 0.69403(5) 0.0473(3) Uani 1 1 d . . . . .
S00H S 0.46543(8) 0.51416(4) 0.81132(4) 0.0461(3) Uani 1 1 d . . . . .
S00I S 0.16251(8) 0.13441(4) 0.54009(5) 0.0487(3) Uani 1 1 d . . . . .
S00J S 0.28372(8) 0.22099(4) 0.74725(4) 0.0464(3) Uani 1 1 d . . . . .
S00K S 0.13339(8) 0.49099(4) 0.67518(5) 0.0520(4) Uani 1 1 d . . . . .
S00L S 0.51288(8) 0.20069(5) 0.58958(5) 0.0518(4) Uani 1 1 d . . . . .
S00M S 0.12930(8) 0.09773(4) 0.70099(6) 0.0554(4) Uani 1 1 d . . . . .
S00N S 0.22346(9) 0.43451(5) 0.80821(5) 0.0530(4) Uani 1 1 d . . . . .
S00O S 0.35181(9) 0.03529(4) 0.71758(6) 0.0590(4) Uani 1 1 d . . . . .
S00P S 0.36618(9) 0.07338(5) 0.55471(6) 0.0605(4) Uani 1 1 d . . . . .
O00Q O 0.4507(2) 0.49768(10) 0.66982(11) 0.0404(8) Uani 1 1 d . . . . .
O00R O 0.3169(2) 0.22091(11) 0.65658(12) 0.0428(9) Uani 1 1 d . . . . .
O00S O 0.5014(2) 0.46571(11) 0.73952(11) 0.0418(9) Uani 1 1 d . . . . .
O00T O 0.5928(2) 0.47770(11) 0.67959(12) 0.0457(9) Uani 1 1 d . . . . .
O00U O 0.4210(2) 0.25622(11) 0.61970(12) 0.0477(10) Uani 1 1 d . . . . .
O00V O 0.2722(2) 0.19002(11) 0.57900(13) 0.0463(9) Uani 1 1 d . . . . .
O00W O 0.4133(2) 0.42936(10) 0.63470(11) 0.0406(8) Uani 1 1 d . . . . .
O00X O 0.4613(2) 0.39780(11) 0.70407(11) 0.0455(9) Uani 1 1 d . . . . .
O00Y O 0.5590(2) 0.41214(11) 0.64589(12) 0.0457(9) Uani 1 1 d . . . . .
O00Z O 0.3755(2) 0.22609(11) 0.54464(12) 0.0468(9) Uani 1 1 d . . . . .
O010 O 0.4370(2) 0.18732(12) 0.65946(12) 0.0493(10) Uani 1 1 d . . . . .
O011 O 0.3031(3) 0.40926(11) 0.74097(12) 0.0535(11) Uani 1 1 d . . . . .
O012 O 0.3900(2) 0.15434(11) 0.58263(14) 0.0495(10) Uani 1 1 d . . . . .
O013 O 0.2619(2) 0.44664(12) 0.65865(13) 0.0545(11) Uani 1 1 d . . . . .
O014 O 0.2484(2) 0.15058(14) 0.70104(15) 0.0624(12) Uani 1 1 d . . . . .
O015 O 0.2067(2) 0.12788(15) 0.63204(15) 0.0642(13) Uani 1 1 d . . . . .
O016 O 0.3322(3) 0.08375(13) 0.64165(15) 0.0641(12) Uani 1 1 d . . . . .
O017 O 0.2882(2) 0.50213(12) 0.69768(16) 0.0614(12) Uani 1 1 d . . . . .
O018 O 0.3839(3) 0.11560(13) 0.70441(17) 0.0710(15) Uani 1 1 d . . . . .
O019 O 0.4087(3) 0.25431(16) 0.49170(14) 0.0787(16) Uani 1 1 d . . . . .
H019 H 0.410168 0.232936 0.483059 0.118 Uiso 1 1 calc R U . . .
O01A O 0.1719(3) 0.34428(16) 0.49665(16) 0.0744(14) Uani 1 1 d . . . . .
O01B O 0.6910(3) 0.50183(15) 0.6707(2) 0.0827(18) Uani 1 1 d . . . . .
H01B H 0.718346 0.501324 0.653153 0.124 Uiso 1 1 calc DR U . . .
O01C O 0.3539(3) 0.46367(15) 0.77490(14) 0.0738(15) Uani 1 1 d . . . . .
C01D C 0.2136(3) 0.20399(16) 0.56041(17) 0.0424(13) Uani 1 1 d . . . . .
C01E C 0.2958(3) 0.38437(17) 0.76867(18) 0.0466(14) Uani 1 1 d . . . . .
C01F C 0.2011(3) 0.24159(16) 0.55932(18) 0.0440(13) Uani 1 1 d . . . . .
C01G C 0.5954(3) 0.43611(17) 0.78091(18) 0.0454(13) Uani 1 1 d . . . . .
O01H O 0.2771(3) 0.3280(2) 0.48906(17) 0.098(2) Uani 1 1 d . . . . .
C01I C 0.4431(3) 0.52324(15) 0.64156(17) 0.0399(12) Uani 1 1 d . . . . .
C01J C 0.4888(3) 0.37137(15) 0.72876(17) 0.0422(12) Uani 1 1 d . . . . .
C01K C 0.3049(3) 0.42416(17) 0.53300(17) 0.0449(13) Uani 1 1 d . . . . .
H01K H 0.262941 0.412867 0.520916 0.054 Uiso 1 1 calc R U . . .
C01L C 0.2517(3) 0.24982(15) 0.70502(17) 0.0427(13) Uani 1 1 d . . . . .
C01M C 0.3952(3) 0.50355(17) 0.87697(18) 0.0469(13) Uani 1 1 d . . . . .
H01M H 0.429779 0.518958 0.891304 0.056 Uiso 1 1 calc R U . . .
C01N C 0.1581(3) 0.18269(16) 0.54070(19) 0.0465(13) Uani 1 1 d . . . . .
C01O C 0.3983(3) 0.49468(16) 0.83617(18) 0.0459(13) Uani 1 1 d . . . . .
C01P C 0.4293(3) 0.28601(17) 0.59776(19) 0.0468(13) Uani 1 1 d . . . . .
C01Q C 0.2055(3) 0.27649(17) 0.7125(2) 0.0475(14) Uani 1 1 d . . . . .
H01Q H 0.193854 0.278321 0.739644 0.057 Uiso 1 1 calc R U . . .
C01R C 0.0988(3) 0.19858(18) 0.5201(2) 0.0530(15) Uani 1 1 d . . . . .
H01R H 0.063967 0.183271 0.505830 0.064 Uiso 1 1 calc R U . . .
C01S C 0.1958(3) 0.29778(16) 0.6446(2) 0.0472(14) Uani 1 1 d . . . . .
H01S H 0.177016 0.314067 0.623361 0.057 Uiso 1 1 calc R U . . .
C01T C 0.5374(3) 0.17434(16) 0.70993(18) 0.0441(13) Uani 1 1 d . . . . .
C01U C 0.4677(3) 0.51875(16) 0.60318(18) 0.0436(13) Uani 1 1 d . . . . .
C01V C 0.1404(3) 0.12020(17) 0.6203(2) 0.0504(15) Uani 1 1 d . . . . .
C01W C 0.2517(4) 0.59553(18) 0.6655(2) 0.0548(16) Uani 1 1 d . . . . .
H01W H 0.276008 0.617790 0.664950 0.066 Uiso 1 1 calc R U . . .
C01X C 0.0963(3) 0.10897(17) 0.6485(2) 0.0522(15) Uani 1 1 d . . . . .
C01Y C 0.2434(3) 0.27190(16) 0.63585(18) 0.0435(13) Uani 1 1 d . . . . .
C01Z C 0.6213(3) 0.41294(19) 0.63437(19) 0.0509(15) Uani 1 1 d . . . . .
C020 C 0.5395(3) 0.46065(15) 0.77580(16) 0.0396(12) Uani 1 1 d . . . . .
C021 C 0.6099(3) 0.17293(19) 0.7192(2) 0.0530(15) Uani 1 1 d . . . . .
H021 H 0.630087 0.166135 0.746421 0.064 Uiso 1 1 calc R U . . .
C022 C 0.3289(3) 0.41743(15) 0.57450(17) 0.0410(12) Uani 1 1 d . . . . .
C023 C 0.0401(3) 0.11753(18) 0.5665(2) 0.0555(16) Uani 1 1 d . . . . .
H023 H 0.021404 0.119622 0.538069 0.067 Uiso 1 1 calc R U . . .
C024 C 0.1805(4) 0.59503(19) 0.6515(2) 0.0550(16) Uani 1 1 d . . . . .
C025 C 0.3430(3) 0.49056(17) 0.89752(18) 0.0470(14) Uani 1 1 d . . . . .
C026 C 0.6536(3) 0.18092(18) 0.6908(2) 0.0522(15) Uani 1 1 d . . . . .
C027 C 0.5512(3) 0.19183(17) 0.64175(18) 0.0457(13) Uani 1 1 d . . . . .
C028 C 0.2738(3) 0.24634(15) 0.66557(17) 0.0397(12) Uani 1 1 d . . . . .
C029 C 0.1750(3) 0.30070(17) 0.6829(2) 0.0520(15) Uani 1 1 d . . . . .
C02A C 0.1104(3) 0.12377(16) 0.5787(2) 0.0505(14) Uani 1 1 d . . . . .
C02B C 0.4506(3) 0.34159(16) 0.73944(19) 0.0490(14) Uani 1 1 d . . . . .
C02C C 0.2042(3) 0.44176(15) 0.63253(16) 0.0408(12) Uani 1 1 d . . . . .
C101 C 0.3413(4) 0.5005(2) 0.94321(19) 0.0606(17) Uani 1 1 d D U . . .
C02E C 0.5596(3) 0.37184(17) 0.74557(19) 0.0484(14) Uani 1 1 d . . . . .
C02F C 0.2630(4) 0.39149(18) 0.80317(19) 0.0519(15) Uani 1 1 d . . . . .
C02G C 0.4011(3) 0.46114(18) 0.52775(18) 0.0488(14) Uani 1 1 d . . . . .
H02G H 0.427314 0.475927 0.511988 0.059 Uiso 1 1 calc R U . . .
C02H C 0.6365(4) 0.4307(2) 0.8179(2) 0.0622(18) Uani 1 1 d . . . . .
H02H H 0.672783 0.413395 0.819411 0.075 Uiso 1 1 calc R U . . .
C02I C 0.3215(3) 0.34875(17) 0.76563(18) 0.0495(14) Uani 1 1 d . . . . .
C02J C 0.1441(3) 0.40901(17) 0.57215(19) 0.0494(14) Uani 1 1 d . . . . .
H02J H 0.144662 0.390511 0.551989 0.059 Uiso 1 1 calc R U . . .
C02K C -0.0046(3) 0.10820(19) 0.5951(2) 0.0598(17) Uani 1 1 d . . . . .
C02L C 0.2023(3) 0.16061(17) 0.72398(19) 0.0494(14) Uani 1 1 d . . . . .
C02M C 0.5906(4) 0.34467(19) 0.7713(2) 0.0627(18) Uani 1 1 d . . . . .
H02M H 0.638503 0.346318 0.782052 0.075 Uiso 1 1 calc R U . . .
C02N C 0.4844(3) 0.11747(16) 0.75500(19) 0.0460(13) Uani 1 1 d . . . . .
C02O C 0.6218(3) 0.19103(17) 0.6520(2) 0.0490(14) Uani 1 1 d . . . . .
H02O H 0.649713 0.197650 0.631753 0.059 Uiso 1 1 calc R U . . .
C02P C 0.5340(3) 0.09960(19) 0.7826(2) 0.0553(16) Uani 1 1 d . . . . .
H02P H 0.571067 0.113198 0.797356 0.066 Uiso 1 1 calc R U . . .
C02Q C 0.2886(3) 0.56468(16) 0.68006(19) 0.0465(13) Uani 1 1 d . . . . .
C02R C 0.3383(3) 0.44622(18) 0.50835(18) 0.0514(15) Uani 1 1 d . . . . .
C02S C 0.4231(3) 0.28633(18) 0.55439(19) 0.0500(14) Uani 1 1 d . . . . .
C02T C 0.0262(3) 0.10323(19) 0.6352(2) 0.0573(17) Uani 1 1 d . . . . .
H02T H -0.001799 0.095475 0.654981 0.069 Uiso 1 1 calc R U . . .
C02U C 0.1410(3) 0.25704(18) 0.5392(2) 0.0520(15) Uani 1 1 d . . . . .
H02U H 0.135887 0.282630 0.539129 0.062 Uiso 1 1 calc R U . . .
C02V C 0.6679(3) 0.44298(18) 0.6424(2) 0.0515(15) Uani 1 1 d . . . . .
C02W C 0.2923(3) 0.46985(18) 0.87514(18) 0.0505(15) Uani 1 1 d . . . . .
H02W H 0.255012 0.461427 0.888290 0.061 Uiso 1 1 calc R U . . .
C02X C 0.0857(4) 0.45570(19) 0.6036(2) 0.0585(16) Uani 1 1 d . . . . .
H02X H 0.045337 0.469891 0.604642 0.070 Uiso 1 1 calc R U . . .
C02Y C 0.3480(3) 0.47229(17) 0.81321(18) 0.0472(14) Uani 1 1 d . . . . .
N02Z N 0.6480(3) 0.55302(19) 0.7186(2) 0.0726(18) Uani 1 1 d . . . . .
H02Z H 0.652456 0.531525 0.700603 0.087 Uiso 1 1 calc R U . . .
C030 C 0.1415(3) 0.14031(17) 0.7266(2) 0.0504(14) Uani 1 1 d . . . . .
C031 C 0.0873(4) 0.23548(19) 0.5189(2) 0.0573(17) Uani 1 1 d . . . . .
C032 C 0.4589(3) 0.54561(18) 0.5725(2) 0.0514(15) Uani 1 1 d . . . . .
H032 H 0.475121 0.541194 0.546970 0.062 Uiso 1 1 calc R U . . .
C033 C 0.4424(4) 0.1003(2) 0.5585(2) 0.0616(18) Uani 1 1 d . . . . .
C034 C 0.3778(4) 0.02709(19) 0.6681(2) 0.0621(18) Uani 1 1 d . . . . .
C036 C 0.1471(4) 0.56210(19) 0.6541(2) 0.0561(16) Uani 1 1 d . . . . .
H036 H 0.098572 0.560771 0.645109 0.067 Uiso 1 1 calc R U . . .
C037 C 0.2100(3) 0.19261(17) 0.7483(2) 0.0505(15) Uani 1 1 d . . . . .
C038 C 0.2022(3) 0.41496(15) 0.60102(17) 0.0399(12) Uani 1 1 d . . . . .
C039 C 0.3907(3) 0.43396(15) 0.59509(16) 0.0389(12) Uani 1 1 d . . . . .
C03A C 0.4828(4) 0.31397(19) 0.7649(2) 0.0635(18) Uani 1 1 d . . . . .
H03A H 0.455584 0.293860 0.770899 0.076 Uiso 1 1 calc R U . . .
C03B C 0.5519(4) 0.3146(2) 0.7816(3) 0.069(2) Uani 1 1 d . . . . .
C03C C 0.5313(3) 0.06240(19) 0.7896(2) 0.0581(17) Uani 1 1 d . . . . .
C03D C 0.4463(3) 0.31837(18) 0.6194(2) 0.0536(15) Uani 1 1 d . . . . .
H03D H 0.451226 0.318355 0.648765 0.064 Uiso 1 1 calc R U . . .
C03E C 0.6505(3) 0.47537(18) 0.6650(2) 0.0523(15) Uani 1 1 d . . . . .
C03F C 0.1429(3) 0.46150(16) 0.63323(19) 0.0477(14) Uani 1 1 d . . . . .
C03G C -0.0825(4) 0.1033(2) 0.5809(3) 0.074(2) Uani 1 1 d D . . . .
C03H C 0.5054(3) 0.18465(16) 0.67006(19) 0.0459(13) Uani 1 1 d . . . . .
C03I C 0.4740(3) 0.04389(18) 0.7692(2) 0.0535(15) Uani 1 1 d . . . . .
H03I H 0.469139 0.018731 0.774238 0.064 Uiso 1 1 calc R U . . .
C03J C 0.2549(3) 0.53123(17) 0.6831(2) 0.0514(15) Uani 1 1 d . . . . .
C03K C 0.4262(3) 0.45495(16) 0.56920(17) 0.0405(12) Uani 1 1 d . . . . .
C03L C 0.0843(4) 0.4300(2) 0.5723(2) 0.0605(17) Uani 1 1 d . . . . .
C03M C 0.3634(4) 0.05267(18) 0.6363(2) 0.0588(17) Uani 1 1 d . . . . .
C03N C 0.5290(3) 0.47940(18) 0.81234(18) 0.0495(14) Uani 1 1 d . . . . .
C03O C 0.4111(3) 0.55712(16) 0.64732(19) 0.0459(13) Uani 1 1 d . . . . .
C03P C 0.2871(4) 0.3314(2) 0.8315(2) 0.0630(19) Uani 1 1 d . . . . .
C03Q C 0.5080(3) 0.1553(2) 0.5714(2) 0.0577(17) Uani 1 1 d . . . . .
C03R C 0.4027(3) 0.25397(19) 0.52875(18) 0.0512(15) Uani 1 1 d . . . . .
C03S C 0.4287(3) 0.09855(18) 0.7328(2) 0.0523(15) Uani 1 1 d . . . . .
C03T C 0.2589(4) 0.3658(2) 0.8340(2) 0.0629(19) Uani 1 1 d . . . . .
H03T H 0.236650 0.371843 0.857016 0.076 Uiso 1 1 calc R U . . .
C03U C 0.0931(4) 0.1513(2) 0.7501(2) 0.0639(19) Uani 1 1 d . . . . .
H03U H 0.053235 0.136705 0.750766 0.077 Uiso 1 1 calc R U . . .
C03V C 0.4229(3) 0.06180(17) 0.7414(2) 0.0511(15) Uani 1 1 d . . . . .
C03W C 0.1209(4) 0.3285(2) 0.6915(2) 0.0618(18) Uani 1 1 d . . . . .
C03X C 0.1823(3) 0.53076(18) 0.6696(2) 0.0535(15) Uani 1 1 d . . . . .
C03Y C 0.5726(4) 0.4734(2) 0.8490(2) 0.0645(19) Uani 1 1 d . . . . .
H03Y H 0.564226 0.486545 0.872807 0.077 Uiso 1 1 calc R U . . .
C03Z C 0.5010(4) 0.0844(2) 0.5463(3) 0.075(2) Uani 1 1 d . . . . .
H03Z H 0.497766 0.060097 0.536708 0.090 Uiso 1 1 calc R U . . .
C040 C 0.2141(5) 0.3357(2) 0.4744(2) 0.066(2) Uani 1 1 d . . . . .
C86 C 0.7328(4) 0.1804(3) 0.7022(3) 0.078(2) Uani 1 1 d D U . . .
N7 N 0.3478(6) 0.1996(3) 0.4481(3) 0.131(3) Uani 1 1 d . U . . .
C043 C 0.3154(4) 0.32304(18) 0.79676(19) 0.0552(16) Uani 1 1 d . . . . .
H043 H 0.331607 0.299084 0.793563 0.066 Uiso 1 1 calc R U . . .
C044 C 0.1604(4) 0.2028(2) 0.7720(2) 0.0644(19) Uani 1 1 d . . . . .
H044 H 0.168012 0.224145 0.788235 0.077 Uiso 1 1 calc R U . . .
C045 C 0.1960(4) 0.3333(2) 0.4284(2) 0.0648(19) Uani 1 1 d . . . . .
C046 C 0.2933(3) 0.46070(18) 0.83381(19) 0.0506(14) Uani 1 1 d . . . . .
C7 C 0.1427(4) 0.6293(2) 0.6348(2) 0.0689(18) Uani 1 1 d D U . . .
C048 C 0.6428(4) 0.3836(2) 0.6129(3) 0.070(2) Uani 1 1 d . . . . .
H048 H 0.612843 0.363367 0.607263 0.084 Uiso 1 1 calc R U . . .
C049 C 0.3855(4) 0.0437(2) 0.5983(2) 0.0669(19) Uani 1 1 d . . . . .
C04A C 0.4340(4) 0.3185(2) 0.5347(2) 0.0603(17) Uani 1 1 d . . . . .
H04A H 0.430820 0.318768 0.505386 0.072 Uiso 1 1 calc R U . . .
C04B C 0.4039(4) 0.58302(18) 0.6160(2) 0.0574(16) Uani 1 1 d . . . . .
H04B H 0.381536 0.605183 0.620616 0.069 Uiso 1 1 calc R U . . .
C97 C 0.3069(4) 0.4542(2) 0.4633(2) 0.0680(19) Uani 1 1 d D U . . .
C04D C 0.0211(4) 0.2523(2) 0.4959(3) 0.082(3) Uani 1 1 d D . . . .
C04E C 0.6275(5) 0.4495(2) 0.8533(2) 0.074(2) Uani 1 1 d . . . . .
C04F C 0.1280(5) 0.3391(2) 0.4105(2) 0.074(2) Uani 1 1 d . . . . .
H04F H 0.094092 0.345073 0.427379 0.089 Uiso 1 1 calc R U . . .
C04G C 0.7329(4) 0.4376(2) 0.6272(3) 0.086(3) Uani 1 1 d . . . . .
H04G H 0.766178 0.456428 0.633038 0.103 Uiso 1 1 calc DR U . . .
C04H C 0.4559(4) 0.3500(2) 0.5991(3) 0.073(2) Uani 1 1 d . . . . .
H04H H 0.466858 0.371645 0.614373 0.087 Uiso 1 1 calc R U . . .
C04I C 0.0999(4) 0.1833(2) 0.7732(3) 0.073(2) Uani 1 1 d . . . . .
C04J C 0.5647(4) 0.1385(3) 0.5594(3) 0.076(2) Uani 1 1 d . . . . .
H04J H 0.606073 0.152037 0.559300 0.091 Uiso 1 1 calc R U . . .
C04K C 0.4152(5) -0.0043(2) 0.6641(3) 0.078(2) Uani 1 1 d . . . . .
H04K H 0.423635 -0.020819 0.686587 0.094 Uiso 1 1 calc R U . . .
C04L C 0.4275(4) 0.57827(19) 0.5784(2) 0.0592(17) Uani 1 1 d . . . . .
C04M C 0.2820(6) 0.3034(2) 0.8661(2) 0.084(3) Uani 1 1 d D . . . .
C04N C 0.5857(6) 0.2851(3) 0.8102(4) 0.101(3) Uani 1 1 d D . . . .
O04O O 0.3108(4) 0.3179(4) 0.4189(2) 0.154(4) Uani 1 1 d . . . . .
H04O H 0.315032 0.315065 0.444639 0.230 Uiso 1 1 calc R U . . .
C04P C 0.5779(4) 0.5504(2) 0.7312(3) 0.070(2) Uani 1 1 d . . . . .
H04C H 0.572943 0.526389 0.743897 0.084 Uiso 1 1 calc R U . . .
H04D H 0.542459 0.552228 0.706214 0.084 Uiso 1 1 calc R U . . .
C04Q C 0.5887(4) 0.0423(2) 0.8183(3) 0.080(3) Uani 1 1 d . . . . .
C04R C 0.5637(4) 0.1024(3) 0.5474(3) 0.087(3) Uani 1 1 d . . . . .
C04S C 0.4495(4) 0.3503(2) 0.5565(3) 0.072(2) Uani 1 1 d . . . . .
H04S H 0.455815 0.372162 0.542196 0.086 Uiso 1 1 calc R U . . .
C04U C 0.7065(5) 0.5506(3) 0.7532(3) 0.093(3) Uani 1 1 d . . . . .
H04E H 0.704062 0.571172 0.772326 0.112 Uiso 1 1 calc R U . . .
H04I H 0.750815 0.552395 0.741990 0.112 Uiso 1 1 calc R U . . .
C04V C 0.7507(5) 0.4111(4) 0.6073(4) 0.110(4) Uani 1 1 d . . . . .
H04V H 0.794438 0.410601 0.597835 0.132 Uiso 1 1 calc R U . . .
C04W C 0.1570(7) 0.3275(3) 0.3442(3) 0.105(4) Uani 1 1 d . . . . .
H04W H 0.143592 0.325149 0.315095 0.126 Uiso 1 1 calc R U . . .
C04X C 0.7059(5) 0.3831(3) 0.5996(3) 0.096(3) Uani 1 1 d . . . . .
H04X H 0.718516 0.362659 0.584731 0.115 Uiso 1 1 calc R U . . .
C04Y C 0.4404(6) -0.0120(3) 0.6273(3) 0.092(3) Uani 1 1 d . . . . .
C04Z C 0.2237(7) 0.3219(3) 0.3608(3) 0.113(4) Uani 1 1 d . . . . .
H04Z H 0.257104 0.316315 0.343412 0.135 Uiso 1 1 calc R U . . .
C050 C 0.1092(6) 0.3362(3) 0.3682(3) 0.095(3) Uani 1 1 d . . . . .
H050 H 0.062518 0.340372 0.356056 0.115 Uiso 1 1 calc R U . . .
C90 C 0.0213(5) 0.4248(3) 0.5387(3) 0.094(3) Uani 1 1 d D U . . .
C053 C 0.6754(6) 0.4430(3) 0.8949(3) 0.111(4) Uani 1 1 d D . . . .
C054 C 0.4216(5) 0.0121(2) 0.5939(3) 0.087(3) Uani 1 1 d . . . . .
H054 H 0.434181 0.006324 0.567692 0.105 Uiso 1 1 calc R U . . .
C46 C 0.4112(7) 0.4926(5) 0.9677(4) 0.080(4) Uani 0.67(2) 1 d D U P A 1
H46A H 0.422963 0.467097 0.964181 0.120 Uiso 0.67(2) 1 calc R U P A 1
H46B H 0.410149 0.497585 0.997025 0.120 Uiso 0.67(2) 1 calc R U P A 1
H46C H 0.446200 0.508020 0.957734 0.120 Uiso 0.67(2) 1 calc R U P A 1
C55 C 0.3254(12) 0.5402(4) 0.9447(7) 0.090(4) Uani 0.67(2) 1 d D U P A 1
H55A H 0.359421 0.553929 0.931756 0.135 Uiso 0.67(2) 1 calc R U P A 1
H55B H 0.327676 0.547858 0.973652 0.135 Uiso 0.67(2) 1 calc R U P A 1
H55C H 0.278788 0.544825 0.929844 0.135 Uiso 0.67(2) 1 calc R U P A 1
C057 C 0.2441(6) 0.3245(3) 0.4038(3) 0.093(3) Uani 1 1 d . . . . .
C058 C 0.7048(6) 0.5153(3) 0.7768(4) 0.117(4) Uani 1 1 d . . . . .
H05G H 0.707601 0.494855 0.757888 0.175 Uiso 1 1 calc R U . . .
H05H H 0.661431 0.513710 0.788438 0.175 Uiso 1 1 calc R U . . .
H05I H 0.744212 0.514386 0.799182 0.175 Uiso 1 1 calc R U . . .
C059 C 0.1454(5) 0.3663(2) 0.6839(4) 0.100(3) Uani 1 1 d . . . . .
H05A H 0.113872 0.383978 0.693589 0.149 Uiso 1 1 calc R U . . .
H05B H 0.145995 0.369767 0.654248 0.149 Uiso 1 1 calc R U . . .
H05C H 0.192253 0.369809 0.699056 0.149 Uiso 1 1 calc R U . . .
C05A C 0.6577(5) 0.5862(3) 0.6923(3) 0.088(3) Uani 1 1 d . . . . .
H05J H 0.656183 0.608274 0.709356 0.106 Uiso 1 1 calc R U . . .
H05K H 0.704095 0.585073 0.683488 0.106 Uiso 1 1 calc R U . . .
C05B C 0.0461(5) 0.1963(3) 0.7996(4) 0.099(3) Uani 1 1 d D . . . .
C05C C 0.4203(5) 0.6082(2) 0.5451(3) 0.083(3) Uani 1 1 d . . . . .
C05D C 0.5648(5) 0.5798(3) 0.7618(4) 0.095(3) Uani 1 1 d . . . . .
H05L H 0.566688 0.603659 0.748779 0.143 Uiso 1 1 calc R U . . .
H05M H 0.600259 0.578490 0.786393 0.143 Uiso 1 1 calc R U . . .
H05N H 0.518854 0.576304 0.769928 0.143 Uiso 1 1 calc R U . . .
C05E C 0.6530(4) 0.0639(3) 0.8284(4) 0.101(3) Uani 1 1 d . . . . .
H05D H 0.647078 0.081748 0.849773 0.151 Uiso 1 1 calc R U . . .
H05E H 0.662732 0.076481 0.803437 0.151 Uiso 1 1 calc R U . . .
H05F H 0.691782 0.047811 0.838529 0.151 Uiso 1 1 calc R U . . .
C50 C 0.2346(7) 0.2311(5) 0.4519(4) 0.135(4) Uani 1 1 d . U . . .
H50A H 0.246674 0.244425 0.428025 0.202 Uiso 1 1 calc R U . . .
H50B H 0.246407 0.245858 0.476960 0.202 Uiso 1 1 calc R U . . .
H50C H 0.184807 0.225931 0.447570 0.202 Uiso 1 1 calc R U . . .
C51 C 0.1103(7) 0.3290(3) 0.7371(4) 0.127(4) Uani 1 1 d . U . . .
H51A H 0.155169 0.332452 0.754714 0.190 Uiso 1 1 calc R U . . .
H51B H 0.089955 0.305980 0.744113 0.190 Uiso 1 1 calc R U . . .
H51C H 0.079153 0.348938 0.741674 0.190 Uiso 1 1 calc R U . . .
C92 C 0.3540(7) 0.4761(4) 0.4407(3) 0.083(4) Uani 0.732(12) 1 d D U P B 1
H92A H 0.360343 0.500206 0.453139 0.125 Uiso 0.732(12) 1 calc R U P B 1
H92B H 0.333345 0.478362 0.411527 0.125 Uiso 0.732(12) 1 calc R U P B 1
H92C H 0.398982 0.463917 0.442538 0.125 Uiso 0.732(12) 1 calc R U P B 1
C37 C 0.2862(9) 0.4792(5) 0.9621(4) 0.075(4) Uani 0.67(2) 1 d D U P A 1
H37A H 0.240234 0.489354 0.952181 0.113 Uiso 0.67(2) 1 calc R U P A 1
H37B H 0.295686 0.480943 0.992324 0.113 Uiso 0.67(2) 1 calc R U P A 1
H37C H 0.287318 0.453736 0.953761 0.113 Uiso 0.67(2) 1 calc R U P A 1
C102 C 0.1731(10) 0.6431(6) 0.5989(6) 0.093(4) Uani 0.63(2) 1 d D U P C 1
H10A H 0.162456 0.626232 0.575609 0.139 Uiso 0.63(2) 1 calc R U P C 1
H10B H 0.223532 0.645130 0.606444 0.139 Uiso 0.63(2) 1 calc R U P C 1
H10C H 0.153563 0.666924 0.590856 0.139 Uiso 0.63(2) 1 calc R U P C 1
C3 C 0.0627(8) 0.6211(5) 0.6197(7) 0.088(5) Uani 0.63(2) 1 d D U P C 1
H3A H 0.039610 0.643141 0.608055 0.132 Uiso 0.63(2) 1 calc R U P C 1
H3B H 0.041081 0.612897 0.643268 0.132 Uiso 0.63(2) 1 calc R U P C 1
H3C H 0.058345 0.602103 0.598478 0.132 Uiso 0.63(2) 1 calc R U P C 1
C15 C 0.7560(6) 0.1699(5) 0.7468(4) 0.091(4) Uani 0.727(11) 1 d D U P D 1
H15A H 0.806518 0.172203 0.753285 0.136 Uiso 0.727(11) 1 calc R U P D 1
H15B H 0.742470 0.144826 0.751157 0.136 Uiso 0.727(11) 1 calc R U P D 1
H15C H 0.734075 0.185997 0.764911 0.136 Uiso 0.727(11) 1 calc R U P D 1
C05N C 0.0829(7) 0.2112(3) 0.6407(4) 0.119(4) Uani 1 1 d . . . . .
H05O H 0.088788 0.230686 0.621215 0.179 Uiso 1 1 calc R U . . .
H05P H 0.092821 0.187837 0.628596 0.179 Uiso 1 1 calc R U . . .
H05Q H 0.114975 0.214941 0.666501 0.179 Uiso 1 1 calc R U . . .
C94 C 0.2936(9) 0.4185(4) 0.4405(3) 0.095(4) Uani 0.732(12) 1 d D U P B 1
H94A H 0.334908 0.403103 0.446366 0.143 Uiso 0.732(12) 1 calc R U P B 1
H94B H 0.283189 0.422968 0.410697 0.143 Uiso 0.732(12) 1 calc R U P B 1
H94C H 0.254166 0.406194 0.449895 0.143 Uiso 0.732(12) 1 calc R U P B 1
C5 C 0.1461(11) 0.6571(4) 0.6713(5) 0.081(4) Uani 0.63(2) 1 d D U P C 1
H5A H 0.194367 0.664257 0.680336 0.121 Uiso 0.63(2) 1 calc R U P C 1
H5B H 0.127458 0.645852 0.694524 0.121 Uiso 0.63(2) 1 calc R U P C 1
H5C H 0.118509 0.678567 0.662022 0.121 Uiso 0.63(2) 1 calc R U P C 1
C05Q C 0.6297(5) 0.0841(4) 0.5367(4) 0.121(5) Uani 1 1 d . . . . .
C59 C 0.5339(11) 0.2553(5) 0.8189(7) 0.130(6) Uani 0.695(14) 1 d D U P E 1
H59A H 0.513505 0.243991 0.792833 0.196 Uiso 0.695(14) 1 calc R U P E 1
H59B H 0.497132 0.266256 0.832271 0.196 Uiso 0.695(14) 1 calc R U P E 1
H59C H 0.558327 0.236982 0.837300 0.196 Uiso 0.695(14) 1 calc R U P E 1
C74 C 0.3110(16) 0.3198(6) 0.9081(5) 0.099(7) Uani 0.509(18) 1 d D U P F 1
H74A H 0.302263 0.303213 0.930196 0.149 Uiso 0.509(18) 1 calc R U P F 1
H74B H 0.288286 0.343037 0.911451 0.149 Uiso 0.509(18) 1 calc R U P F 1
H74C H 0.361035 0.323539 0.909602 0.149 Uiso 0.509(18) 1 calc R U P F 1
C49 C 0.0536(6) 0.3201(4) 0.6656(5) 0.145(5) Uani 1 1 d . U . . .
H49A H 0.016669 0.334231 0.675304 0.218 Uiso 1 1 calc R U . . .
H49B H 0.043547 0.294216 0.667560 0.218 Uiso 1 1 calc R U . . .
H49C H 0.056109 0.326356 0.636662 0.218 Uiso 1 1 calc R U . . .
C68 C -0.0419(9) 0.2300(6) 0.5026(7) 0.102(5) Uani 0.642(14) 1 d D U P G 1
H68A H -0.033524 0.204423 0.497067 0.152 Uiso 0.642(14) 1 calc R U P G 1
H68B H -0.082661 0.238464 0.483816 0.152 Uiso 0.642(14) 1 calc R U P G 1
H68C H -0.050113 0.232768 0.531327 0.152 Uiso 0.642(14) 1 calc R U P G 1
C87 C 0.0020(9) 0.3844(4) 0.5356(6) 0.112(5) Uani 0.726(13) 1 d D U P H 1
H87A H -0.019542 0.377387 0.559696 0.169 Uiso 0.726(13) 1 calc R U P H 1
H87B H 0.043932 0.369922 0.534970 0.169 Uiso 0.726(13) 1 calc R U P H 1
H87C H -0.030702 0.380138 0.510256 0.169 Uiso 0.726(13) 1 calc R U P H 1
C40 C 0.5640(6) 0.0285(5) 0.8546(5) 0.161(6) Uani 1 1 d . U . . .
H40A H 0.601419 0.015281 0.871666 0.241 Uiso 1 1 calc R U . . .
H40B H 0.524896 0.012088 0.846216 0.241 Uiso 1 1 calc R U . . .
H40C H 0.548838 0.048668 0.870519 0.241 Uiso 1 1 calc R U . . .
C16 C 0.7630(6) 0.2166(4) 0.6953(5) 0.099(4) Uani 0.727(11) 1 d D U P D 1
H16A H 0.751111 0.233700 0.716152 0.148 Uiso 0.727(11) 1 calc R U P D 1
H16B H 0.744212 0.225422 0.667623 0.148 Uiso 0.727(11) 1 calc R U P D 1
H16C H 0.813541 0.214561 0.697786 0.148 Uiso 0.727(11) 1 calc R U P D 1
C42 C 0.6760(12) 0.4020(5) 0.9049(6) 0.131(6) Uani 0.636(14) 1 d D U P I 1
H42A H 0.629959 0.394593 0.910350 0.196 Uiso 0.636(14) 1 calc R U P I 1
H42B H 0.710304 0.397197 0.929432 0.196 Uiso 0.636(14) 1 calc R U P I 1
H42C H 0.688097 0.388300 0.881329 0.196 Uiso 0.636(14) 1 calc R U P I 1
C30 C 0.6112(9) 0.0100(4) 0.7936(6) 0.181(7) Uani 1 1 d . U . . .
H30A H 0.610019 0.017067 0.764621 0.271 Uiso 1 1 calc R U . . .
H30B H 0.579500 -0.010335 0.795300 0.271 Uiso 1 1 calc R U . . .
H30C H 0.658447 0.002764 0.805301 0.271 Uiso 1 1 calc R U . . .
C061 C 0.6038(6) 0.5893(4) 0.6546(3) 0.107(3) Uani 1 1 d . . . . .
H06A H 0.605442 0.567742 0.637254 0.161 Uiso 1 1 calc R U . . .
H06B H 0.612934 0.610905 0.638798 0.161 Uiso 1 1 calc R U . . .
H06C H 0.557826 0.591287 0.663020 0.161 Uiso 1 1 calc R U . . .
C28 C 0.4858(8) -0.0453(4) 0.6252(4) 0.128(4) Uani 1 1 d D U . . .
C69 C 0.0143(9) 0.2913(4) 0.5031(7) 0.102(5) Uani 0.642(14) 1 d D U P G 1
H69A H 0.004367 0.295228 0.531275 0.153 Uiso 0.642(14) 1 calc R U P G 1
H69B H -0.023627 0.301083 0.483133 0.153 Uiso 0.642(14) 1 calc R U P G 1
H69C H 0.057719 0.303477 0.499706 0.153 Uiso 0.642(14) 1 calc R U P G 1
C24 C 0.2738(9) 0.1969(5) 0.4568(5) 0.145(4) Uani 1 1 d . U . . .
H24A H 0.248908 0.178615 0.437888 0.174 Uiso 1 1 calc R U . . .
H24B H 0.274548 0.188003 0.485456 0.174 Uiso 1 1 calc R U . . .
C73 C -0.1059(9) 0.1145(6) 0.5353(5) 0.102(5) Uani 0.571(12) 1 d D U P J 1
H73A H -0.100348 0.140693 0.532413 0.153 Uiso 0.571(12) 1 calc R U P J 1
H73B H -0.154696 0.107939 0.527034 0.153 Uiso 0.571(12) 1 calc R U P J 1
H73C H -0.077416 0.101836 0.517489 0.153 Uiso 0.571(12) 1 calc R U P J 1
C19 C 0.3581(8) 0.6318(4) 0.5469(5) 0.149(6) Uani 1 1 d . U . . .
H19A H 0.315756 0.617435 0.539333 0.224 Uiso 1 1 calc R U . . .
H19B H 0.358296 0.651981 0.527489 0.224 Uiso 1 1 calc R U . . .
H19C H 0.359508 0.641208 0.575041 0.224 Uiso 1 1 calc R U . . .
C70 C 0.0261(9) 0.2495(6) 0.4476(5) 0.109(5) Uani 0.642(14) 1 d D U P G 1
H70A H 0.072114 0.257404 0.442709 0.164 Uiso 0.642(14) 1 calc R U P G 1
H70B H -0.009392 0.264945 0.431952 0.164 Uiso 0.642(14) 1 calc R U P G 1
H70C H 0.018575 0.224289 0.438474 0.164 Uiso 0.642(14) 1 calc R U P G 1
C57 C 0.3444(10) 0.2067(5) 0.4042(5) 0.168(4) Uani 1 1 d . U . . .
H57A H 0.299661 0.218801 0.394449 0.201 Uiso 1 1 calc R U . . .
H57B H 0.343876 0.183131 0.389748 0.201 Uiso 1 1 calc R U . . .
C44 C 0.6164(7) 0.0450(4) 0.5239(5) 0.148(5) Uani 1 1 d . U . . .
H44A H 0.604248 0.031163 0.547402 0.222 Uiso 1 1 calc R U . . .
H44B H 0.658330 0.034706 0.515304 0.222 Uiso 1 1 calc R U . . .
H44C H 0.578153 0.043820 0.500821 0.222 Uiso 1 1 calc R U . . .
C71 C -0.0973(9) 0.0621(4) 0.5820(7) 0.094(5) Uani 0.571(12) 1 d D U P J 1
H71A H -0.069414 0.049438 0.563921 0.141 Uiso 0.571(12) 1 calc R U P J 1
H71B H -0.146598 0.057699 0.572394 0.141 Uiso 0.571(12) 1 calc R U P J 1
H71C H -0.085162 0.053175 0.610422 0.141 Uiso 0.571(12) 1 calc R U P J 1
C21 C 0.6473(12) 0.2697(6) 0.7940(8) 0.146(7) Uani 0.695(14) 1 d D U P E 1
H21A H 0.669006 0.251180 0.813215 0.219 Uiso 0.695(14) 1 calc R U P E 1
H21B H 0.680730 0.289090 0.791540 0.219 Uiso 0.695(14) 1 calc R U P E 1
H21C H 0.632490 0.258797 0.766810 0.219 Uiso 0.695(14) 1 calc R U P E 1
C82 C -0.0405(7) 0.4481(5) 0.5454(5) 0.111(5) Uani 0.726(13) 1 d D U P H 1
H82A H -0.080763 0.441462 0.525144 0.166 Uiso 0.726(13) 1 calc R U P H 1
H82B H -0.029280 0.473691 0.541976 0.166 Uiso 0.726(13) 1 calc R U P H 1
H82C H -0.051157 0.444144 0.573455 0.166 Uiso 0.726(13) 1 calc R U P H 1
C72 C -0.1200(8) 0.1256(6) 0.6075(6) 0.103(5) Uani 0.571(12) 1 d D U P J 1
H72A H -0.109702 0.116880 0.636143 0.154 Uiso 0.571(12) 1 calc R U P J 1
H72B H -0.169937 0.123761 0.597969 0.154 Uiso 0.571(12) 1 calc R U P J 1
H72C H -0.105328 0.150873 0.606249 0.154 Uiso 0.571(12) 1 calc R U P J 1
C39 C 0.2376(7) 0.4739(5) 0.4630(4) 0.095(4) Uani 0.732(12) 1 d D U P B 1
H39A H 0.204974 0.457919 0.474286 0.143 Uiso 0.732(12) 1 calc R U P B 1
H39B H 0.218507 0.480527 0.434471 0.143 Uiso 0.732(12) 1 calc R U P B 1
H39C H 0.244937 0.495865 0.479914 0.143 Uiso 0.732(12) 1 calc R U P B 1
C17 C 0.4200(9) 0.5926(4) 0.5025(4) 0.151(5) Uani 1 1 d . U . . .
H17A H 0.459518 0.576181 0.502763 0.226 Uiso 1 1 calc R U . . .
H17B H 0.423451 0.612277 0.482731 0.226 Uiso 1 1 calc R U . . .
H17C H 0.376763 0.579209 0.494159 0.226 Uiso 1 1 calc R U . . .
C76 C 0.3116(18) 0.2668(5) 0.8586(8) 0.116(7) Uani 0.509(18) 1 d D U P F 1
H76A H 0.362171 0.267466 0.866024 0.173 Uiso 0.509(18) 1 calc R U P F 1
H76B H 0.299584 0.260422 0.829259 0.173 Uiso 0.509(18) 1 calc R U P F 1
H76C H 0.292382 0.248624 0.875559 0.173 Uiso 0.509(18) 1 calc R U P F 1
C83 C 0.7617(7) 0.1518(5) 0.6753(5) 0.109(4) Uani 0.727(11) 1 d D U P D 1
H83A H 0.812300 0.151006 0.682186 0.164 Uiso 0.727(11) 1 calc R U P D 1
H83B H 0.748872 0.158167 0.645978 0.164 Uiso 0.727(11) 1 calc R U P D 1
H83C H 0.742321 0.128048 0.680409 0.164 Uiso 0.727(11) 1 calc R U P D 1
C43 C 0.6842(8) 0.0852(5) 0.5732(6) 0.187(7) Uani 1 1 d . U . . .
H43A H 0.697444 0.110415 0.579617 0.281 Uiso 1 1 calc R U . . .
H43B H 0.724807 0.071607 0.567392 0.281 Uiso 1 1 calc R U . . .
H43C H 0.666598 0.074319 0.596961 0.281 Uiso 1 1 calc R U . . .
C18 C 0.4824(8) 0.6326(4) 0.5541(5) 0.159(6) Uani 1 1 d . U . . .
H18A H 0.492454 0.637138 0.583957 0.239 Uiso 1 1 calc R U . . .
H18B H 0.472812 0.655582 0.539412 0.239 Uiso 1 1 calc R U . . .
H18C H 0.522506 0.620877 0.544846 0.239 Uiso 1 1 calc R U . . .
C78 C 0.0266(11) 0.2350(5) 0.7880(8) 0.132(6) Uani 0.727(14) 1 d D U P K 1
H78A H 0.068171 0.248499 0.783715 0.199 Uiso 0.727(14) 1 calc R U P K 1
H78B H 0.005747 0.246302 0.810310 0.199 Uiso 0.727(14) 1 calc R U P K 1
H78C H -0.006873 0.235253 0.762402 0.199 Uiso 0.727(14) 1 calc R U P K 1
C12 C 0.539(3) -0.0386(19) 0.5959(16) 0.141(14) Uani 0.37(2) 1 d D U P L 1
H12A H 0.530238 -0.014762 0.582985 0.212 Uiso 0.37(2) 1 calc R U P L 1
H12B H 0.533757 -0.057356 0.574451 0.212 Uiso 0.37(2) 1 calc R U P L 1
H12C H 0.585484 -0.039421 0.611582 0.212 Uiso 0.37(2) 1 calc R U P L 1
C58 C 0.3791(10) 0.1614(6) 0.4682(6) 0.174(5) Uani 1 1 d D U . . .
H58A H 0.383180 0.161006 0.498766 0.209 Uiso 1 1 calc R U . . .
H58B H 0.352529 0.140041 0.456243 0.209 Uiso 1 1 calc R U . . .
C61 C 0.6116(13) 0.3030(6) 0.8524(6) 0.148(7) Uani 0.695(14) 1 d D U P E 1
H61A H 0.571718 0.310494 0.865399 0.221 Uiso 0.695(14) 1 calc R U P E 1
H61B H 0.639840 0.324244 0.848233 0.221 Uiso 0.695(14) 1 calc R U P E 1
H61C H 0.639635 0.285605 0.870418 0.221 Uiso 0.695(14) 1 calc R U P E 1
C80 C -0.0116(9) 0.1697(5) 0.8000(7) 0.131(6) Uani 0.727(14) 1 d D U P K 1
H80A H -0.044432 0.171853 0.774302 0.197 Uiso 0.727(14) 1 calc R U P K 1
H80B H -0.035664 0.174704 0.823692 0.197 Uiso 0.727(14) 1 calc R U P K 1
H80C H 0.007331 0.145062 0.802371 0.197 Uiso 0.727(14) 1 calc R U P K 1
C75 C 0.2048(10) 0.2953(8) 0.8660(9) 0.119(6) Uani 0.509(18) 1 d D U P F 1
H75A H 0.200029 0.273527 0.882535 0.179 Uiso 0.509(18) 1 calc R U P F 1
H75B H 0.182244 0.291174 0.837450 0.179 Uiso 0.509(18) 1 calc R U P F 1
H75C H 0.182783 0.315833 0.877784 0.179 Uiso 0.509(18) 1 calc R U P F 1
C81 C 0.0812(10) 0.1980(6) 0.8450(6) 0.143(6) Uani 0.727(14) 1 d D U P K 1
H81A H 0.102980 0.174600 0.853043 0.214 Uiso 0.727(14) 1 calc R U P K 1
H81B H 0.046286 0.203381 0.862859 0.214 Uiso 0.727(14) 1 calc R U P K 1
H81C H 0.116581 0.217020 0.848168 0.214 Uiso 0.727(14) 1 calc R U P K 1
C45 C 0.6554(9) 0.1049(5) 0.5034(6) 0.188(8) Uani 1 1 d . U . . .
H45A H 0.617062 0.109459 0.481012 0.282 Uiso 1 1 calc R U . . .
H45B H 0.691643 0.090974 0.492683 0.282 Uiso 1 1 calc R U . . .
H45C H 0.674626 0.128014 0.514539 0.282 Uiso 1 1 calc R U . . .
C41 C 0.6488(14) 0.4606(8) 0.9310(5) 0.138(7) Uani 0.636(14) 1 d D U P I 1
H41A H 0.639546 0.486259 0.924991 0.207 Uiso 0.636(14) 1 calc R U P I 1
H41B H 0.683652 0.458268 0.955792 0.207 Uiso 0.636(14) 1 calc R U P I 1
H41C H 0.605861 0.448568 0.935764 0.207 Uiso 0.636(14) 1 calc R U P I 1
C54 C 0.0451(9) 0.4357(5) 0.4963(4) 0.118(5) Uani 0.726(13) 1 d D U P H 1
H54A H 0.083192 0.419928 0.490954 0.177 Uiso 0.726(13) 1 calc R U P H 1
H54B H 0.060926 0.460968 0.497673 0.177 Uiso 0.726(13) 1 calc R U P H 1
H54C H 0.006057 0.433101 0.473822 0.177 Uiso 0.726(13) 1 calc R U P H 1
C63 C 0.7493(10) 0.4559(8) 0.8895(6) 0.140(7) Uani 0.636(14) 1 d D U P I 1
H63A H 0.765530 0.441038 0.868015 0.210 Uiso 0.636(14) 1 d R U P I 1
H63B H 0.780450 0.452648 0.915715 0.210 Uiso 0.636(14) 1 d R U P I 1
H63C H 0.748840 0.481418 0.881355 0.210 Uiso 0.636(14) 1 d R U P I 1
C13 C 0.497(3) -0.0682(12) 0.6636(11) 0.149(9) Uani 0.37(2) 1 d D U P L 1
H13A H 0.529264 -0.056318 0.685505 0.224 Uiso 0.37(2) 1 d R U P L 1
H13B H 0.516434 -0.091598 0.656915 0.224 Uiso 0.37(2) 1 d R U P L 1
H13C H 0.452414 -0.071918 0.673035 0.224 Uiso 0.37(2) 1 d R U P L 1
C11 C 0.423(2) -0.0721(12) 0.6048(17) 0.146(11) Uani 0.37(2) 1 d D U P L 1
H11A H 0.391202 -0.076964 0.624848 0.219 Uiso 0.37(2) 1 d R U P L 1
H11B H 0.442712 -0.094854 0.596818 0.219 Uiso 0.37(2) 1 d R U P L 1
H11C H 0.396992 -0.060394 0.580228 0.219 Uiso 0.37(2) 1 d R U P L 1
C33 C 0.2659(6) 0.5160(3) 0.5736(3) 0.098(3) Uani 1 1 d . . . . .
H33A H 0.286315 0.501393 0.553487 0.147 Uiso 1 1 d R U . . .
H33B H 0.243575 0.500003 0.591617 0.147 Uiso 1 1 d R U . . .
H33C H 0.302465 0.530013 0.590467 0.147 Uiso 1 1 d R U . . .
C23 C 0.4021(13) 0.2297(7) 0.3909(7) 0.244(8) Uani 1 1 d . U . . .
H23A H 0.399344 0.228436 0.360730 0.366 Uiso 1 1 d R U . . .
H23B H 0.447814 0.221376 0.404020 0.366 Uiso 1 1 d R U . . .
H23C H 0.394954 0.254796 0.399140 0.366 Uiso 1 1 d R U . . .
C25 C 0.4474(11) 0.1652(8) 0.4534(8) 0.263(9) Uani 1 1 d D U . . .
H25A H 0.439997 0.171274 0.423874 0.395 Uiso 1 1 calc R U . . .
H25B H 0.472921 0.142279 0.457614 0.395 Uiso 1 1 calc R U . . .
H25C H 0.474233 0.184458 0.468999 0.395 Uiso 1 1 calc R U . . .
C31 C 0.0158(11) 0.2113(6) 0.6491(10) 0.209(11) Uani 1 1 d . . . . .
C47 C 0.2184(10) 0.5385(5) 0.5534(6) 0.156(6) Uani 1 1 d . U . . .
N4 N 0.1956(14) 0.5649(7) 0.5340(8) 0.283(11) Uani 1 1 d . U . . .
N50 N -0.0389(13) 0.2129(10) 0.6519(13) 0.39(2) Uani 1 1 d . . . . .
C64 C 0.693(2) 0.4816(8) 0.9139(12) 0.141(8) Uani 0.364(14) 1 d D U P I 2
H64A H 0.717111 0.495757 0.894997 0.212 Uiso 0.364(14) 1 d R U P I 2
H64B H 0.723521 0.478757 0.940467 0.212 Uiso 0.364(14) 1 d R U P I 2
H64C H 0.650631 0.494187 0.918317 0.212 Uiso 0.364(14) 1 d R U P I 2
C62 C 0.6313(16) 0.4317(13) 0.9269(9) 0.142(8) Uani 0.364(14) 1 d D U P I 2
H62A H 0.593431 0.448978 0.927522 0.213 Uiso 0.364(14) 1 d R U P I 2
H62B H 0.660241 0.430838 0.954112 0.213 Uiso 0.364(14) 1 d R U P I 2
H62C H 0.612001 0.407528 0.919861 0.213 Uiso 0.364(14) 1 d R U P I 2
C38 C 0.7450(15) 0.4267(13) 0.8885(10) 0.137(8) Uani 0.364(14) 1 d D U P I 2
H38A H 0.735834 0.407728 0.867364 0.206 Uiso 0.364(14) 1 d R U P I 2
H38B H 0.766094 0.415838 0.914764 0.206 Uiso 0.364(14) 1 d R U P I 2
H38C H 0.776814 0.444638 0.879664 0.206 Uiso 0.364(14) 1 d R U P I 2
C22 C 0.536(2) 0.2760(16) 0.8409(15) 0.145(9) Uani 0.305(14) 1 d D U P E 2
H22A H 0.494023 0.264617 0.826105 0.218 Uiso 0.305(14) 1 calc R U P E 2
H22B H 0.523403 0.298267 0.854283 0.218 Uiso 0.305(14) 1 calc R U P E 2
H22C H 0.558702 0.259242 0.861975 0.218 Uiso 0.305(14) 1 calc R U P E 2
C20 C 0.590(3) 0.2517(9) 0.7811(11) 0.140(8) Uani 0.305(14) 1 d D U P E 2
H20A H 0.589423 0.229298 0.797178 0.210 Uiso 0.305(14) 1 calc R U P E 2
H20B H 0.632812 0.252934 0.768964 0.210 Uiso 0.305(14) 1 calc R U P E 2
H20C H 0.549968 0.251918 0.758953 0.210 Uiso 0.305(14) 1 calc R U P E 2
C60 C 0.6608(15) 0.2904(13) 0.8252(18) 0.140(9) Uani 0.305(14) 1 d D U P E 2
H60A H 0.666864 0.310398 0.845108 0.210 Uiso 0.305(14) 1 calc R U P E 2
H60B H 0.684821 0.296183 0.801667 0.210 Uiso 0.305(14) 1 calc R U P E 2
H60C H 0.680349 0.268180 0.838566 0.210 Uiso 0.305(14) 1 calc R U P E 2
C67 C 0.4448(16) -0.0794(6) 0.6261(11) 0.152(8) Uani 0.63(2) 1 d D U P L 2
H67A H 0.432796 -0.082991 0.653874 0.228 Uiso 0.63(2) 1 calc R U P L 2
H67B H 0.472504 -0.100017 0.618957 0.228 Uiso 0.63(2) 1 calc R U P L 2
H67C H 0.402276 -0.077696 0.605985 0.228 Uiso 0.63(2) 1 calc R U P L 2
C65 C 0.5174(14) -0.0456(9) 0.5827(9) 0.138(10) Uani 0.63(2) 1 d D U P L 2
H65A H 0.479606 -0.044977 0.559274 0.207 Uiso 0.63(2) 1 calc R U P L 2
H65B H 0.544961 -0.067606 0.581161 0.207 Uiso 0.63(2) 1 calc R U P L 2
H65C H 0.547099 -0.024273 0.581586 0.207 Uiso 0.63(2) 1 calc R U P L 2
C66 C 0.5506(13) -0.0426(7) 0.6589(8) 0.156(9) Uani 0.63(2) 1 d D U P L 2
H66A H 0.579922 -0.022488 0.652294 0.233 Uiso 0.63(2) 1 calc R U P L 2
H66B H 0.576940 -0.065253 0.659837 0.233 Uiso 0.63(2) 1 calc R U P L 2
H66C H 0.535999 -0.038252 0.685914 0.233 Uiso 0.63(2) 1 calc R U P L 2
C9 C 0.0331(17) 0.2800(10) 0.4657(10) 0.115(7) Uani 0.358(14) 1 d D U P G 2
H9A H 0.062783 0.299129 0.479585 0.173 Uiso 0.358(14) 1 calc R U P G 2
H9B H -0.011332 0.290463 0.453216 0.173 Uiso 0.358(14) 1 calc R U P G 2
H9C H 0.055981 0.269008 0.443979 0.173 Uiso 0.358(14) 1 calc R U P G 2
C10 C -0.0344(17) 0.2224(9) 0.4806(12) 0.101(7) Uani 0.358(14) 1 d D U P G 2
H10D H -0.020076 0.209156 0.457333 0.152 Uiso 0.358(14) 1 calc R U P G 2
H10E H -0.079434 0.233963 0.471666 0.152 Uiso 0.358(14) 1 calc R U P G 2
H10F H -0.038354 0.205572 0.503309 0.152 Uiso 0.358(14) 1 calc R U P G 2
C8 C -0.0083(14) 0.2741(9) 0.5302(9) 0.104(7) Uani 0.358(14) 1 d D U P G 2
H8A H -0.046106 0.260385 0.539562 0.156 Uiso 0.358(14) 1 calc R U P G 2
H8B H -0.025845 0.297498 0.519068 0.156 Uiso 0.358(14) 1 calc R U P G 2
H8C H 0.028629 0.278051 0.553650 0.156 Uiso 0.358(14) 1 calc R U P G 2
C53 C -0.0947(11) 0.0723(7) 0.5511(8) 0.097(6) Uani 0.429(12) 1 d D U P J 2
H53A H -0.086815 0.080271 0.523595 0.146 Uiso 0.429(12) 1 calc R U P J 2
H53B H -0.142533 0.063718 0.549722 0.146 Uiso 0.429(12) 1 calc R U P J 2
H53C H -0.062619 0.052502 0.560557 0.146 Uiso 0.429(12) 1 calc R U P J 2
C29 C -0.1189(9) 0.0920(8) 0.6187(6) 0.091(5) Uani 0.429(12) 1 d D U P J 2
H29A H -0.111164 0.066181 0.624456 0.136 Uiso 0.429(12) 1 calc R U P J 2
H29B H -0.168835 0.096710 0.612193 0.136 Uiso 0.429(12) 1 calc R U P J 2
H29C H -0.099547 0.106160 0.643144 0.136 Uiso 0.429(12) 1 calc R U P J 2
C32 C -0.1118(11) 0.1392(6) 0.5668(10) 0.107(6) Uani 0.429(12) 1 d D U P J 2
H32A H -0.081922 0.158464 0.580094 0.161 Uiso 0.429(12) 1 calc R U P J 2
H32B H -0.158384 0.141646 0.574300 0.161 Uiso 0.429(12) 1 calc R U P J 2
H32C H -0.114469 0.141002 0.536671 0.161 Uiso 0.429(12) 1 calc R U P J 2
C27 C 0.3506(13) 0.2821(8) 0.8735(9) 0.122(8) Uani 0.491(18) 1 d D U P F 2
H27A H 0.389568 0.299024 0.878590 0.183 Uiso 0.491(18) 1 calc R U P F 2
H27B H 0.354836 0.267380 0.849015 0.183 Uiso 0.491(18) 1 calc R U P F 2
H27C H 0.350931 0.266204 0.897580 0.183 Uiso 0.491(18) 1 calc R U P F 2
C36 C 0.2647(18) 0.3210(7) 0.9059(6) 0.109(6) Uani 0.491(18) 1 d D U P F 2
H36A H 0.298811 0.313313 0.929444 0.164 Uiso 0.491(18) 1 calc R U P F 2
H36B H 0.218255 0.313375 0.910473 0.164 Uiso 0.491(18) 1 calc R U P F 2
H36C H 0.265898 0.347386 0.903271 0.164 Uiso 0.491(18) 1 calc R U P F 2
C26 C 0.2299(17) 0.2745(7) 0.8504(8) 0.116(7) Uani 0.491(18) 1 d D U P F 2
H26A H 0.217616 0.260699 0.873921 0.175 Uiso 0.491(18) 1 calc R U P F 2
H26B H 0.250079 0.258158 0.831835 0.175 Uiso 0.491(18) 1 calc R U P F 2
H26C H 0.188143 0.285861 0.835390 0.175 Uiso 0.491(18) 1 calc R U P F 2
C52 C 0.040(3) 0.1686(13) 0.8319(15) 0.140(8) Uani 0.273(14) 1 d D U P K 2
H52A H 0.034607 0.144515 0.819117 0.209 Uiso 0.273(14) 1 calc R U P K 2
H52B H -0.001278 0.173906 0.845022 0.209 Uiso 0.273(14) 1 calc R U P K 2
H52C H 0.081178 0.169048 0.852868 0.209 Uiso 0.273(14) 1 calc R U P K 2
C48 C 0.051(3) 0.2352(9) 0.8149(18) 0.122(8) Uani 0.273(14) 1 d D U P K 2
H48A H 0.059994 0.235389 0.845187 0.183 Uiso 0.273(14) 1 calc R U P K 2
H48B H 0.006701 0.247568 0.805483 0.183 Uiso 0.273(14) 1 calc R U P K 2
H48C H 0.088277 0.247652 0.803799 0.183 Uiso 0.273(14) 1 calc R U P K 2
C34 C -0.0186(17) 0.2007(16) 0.7670(12) 0.141(8) Uani 0.273(14) 1 d D U P K 2
H34A H -0.019267 0.225101 0.755065 0.211 Uiso 0.273(14) 1 calc R U P K 2
H34B H -0.060246 0.197160 0.779989 0.211 Uiso 0.273(14) 1 calc R U P K 2
H34C H -0.017784 0.182711 0.744998 0.211 Uiso 0.273(14) 1 calc R U P K 2
C77 C 0.4438(3) 0.13738(19) 0.57150(19) 0.0510(15) Uani 1 1 d . . . . .
C14 C 0.7710(16) 0.1943(13) 0.6677(10) 0.094(6) Uani 0.273(11) 1 d D U P D 2
H14A H 0.751658 0.217786 0.657857 0.141 Uiso 0.273(11) 1 calc R U P D 2
H14B H 0.765492 0.176968 0.644771 0.141 Uiso 0.273(11) 1 calc R U P D 2
H14C H 0.820374 0.197143 0.678496 0.141 Uiso 0.273(11) 1 calc R U P D 2
C85 C 0.7557(18) 0.1424(7) 0.7131(15) 0.104(6) Uani 0.273(11) 1 d D U P D 2
H85A H 0.806396 0.141172 0.716744 0.156 Uiso 0.273(11) 1 calc R U P D 2
H85B H 0.736107 0.125984 0.690873 0.156 Uiso 0.273(11) 1 calc R U P D 2
H85C H 0.739473 0.135345 0.738963 0.156 Uiso 0.273(11) 1 calc R U P D 2
C84 C 0.7571(17) 0.2066(10) 0.7365(10) 0.095(6) Uani 0.273(11) 1 d D U P D 2
H84A H 0.736048 0.200373 0.760992 0.142 Uiso 0.273(11) 1 calc R U P D 2
H84B H 0.743357 0.231255 0.727543 0.142 Uiso 0.273(11) 1 calc R U P D 2
H84C H 0.807691 0.205355 0.743332 0.142 Uiso 0.273(11) 1 calc R U P D 2
C88 C 0.025(2) 0.3917(11) 0.5090(14) 0.111(7) Uani 0.274(13) 1 d D U P H 2
H88A H 0.040552 0.370243 0.525310 0.166 Uiso 0.274(13) 1 calc R U P H 2
H88B H 0.056994 0.397134 0.489606 0.166 Uiso 0.274(13) 1 calc R U P H 2
H88C H -0.021607 0.387182 0.493541 0.166 Uiso 0.274(13) 1 calc R U P H 2
C91 C -0.0428(15) 0.4217(15) 0.5618(11) 0.117(7) Uani 0.274(13) 1 d D U P H 2
H91A H -0.085397 0.422815 0.541673 0.175 Uiso 0.274(13) 1 calc R U P H 2
H91B H -0.042334 0.441738 0.581527 0.175 Uiso 0.274(13) 1 calc R U P H 2
H91C H -0.041049 0.398615 0.576728 0.175 Uiso 0.274(13) 1 calc R U P H 2
C89 C 0.010(2) 0.4595(9) 0.5136(13) 0.112(7) Uani 0.274(13) 1 d D U P H 2
H89A H 0.000775 0.453532 0.484015 0.167 Uiso 0.274(13) 1 calc R U P H 2
H89B H 0.051720 0.474636 0.519011 0.167 Uiso 0.274(13) 1 calc R U P H 2
H89C H -0.029549 0.472728 0.521410 0.167 Uiso 0.274(13) 1 calc R U P H 2
C95 C 0.2298(12) 0.4475(13) 0.4550(10) 0.085(6) Uani 0.268(12) 1 d D U P B 2
H95A H 0.220902 0.421429 0.455437 0.127 Uiso 0.268(12) 1 calc R U P B 2
H95B H 0.210805 0.457371 0.427807 0.127 Uiso 0.268(12) 1 calc R U P B 2
H95C H 0.207628 0.459457 0.476416 0.127 Uiso 0.268(12) 1 calc R U P B 2
C96 C 0.318(2) 0.4950(7) 0.4563(11) 0.093(6) Uani 0.268(12) 1 d D U P B 2
H96A H 0.287927 0.509207 0.471392 0.140 Uiso 0.268(12) 1 calc R U P B 2
H96B H 0.307842 0.500481 0.426653 0.140 Uiso 0.268(12) 1 calc R U P B 2
H96C H 0.366873 0.501226 0.466353 0.140 Uiso 0.268(12) 1 calc R U P B 2
C93 C 0.343(2) 0.4299(11) 0.4373(9) 0.094(6) Uani 0.268(12) 1 d D U P B 2
H93A H 0.392428 0.436815 0.440036 0.141 Uiso 0.268(12) 1 calc R U P B 2
H93B H 0.322182 0.432056 0.408233 0.141 Uiso 0.268(12) 1 calc R U P B 2
H93C H 0.339784 0.404782 0.446437 0.141 Uiso 0.268(12) 1 calc R U P B 2
C98 C 0.2966(15) 0.5328(8) 0.9455(11) 0.075(7) Uani 0.33(2) 1 d D U P A 2
H98A H 0.247722 0.525472 0.940054 0.112 Uiso 0.33(2) 1 calc R U P A 2
H98B H 0.305795 0.550565 0.924750 0.112 Uiso 0.33(2) 1 calc R U P A 2
H98C H 0.306629 0.543517 0.973156 0.112 Uiso 0.33(2) 1 calc R U P A 2
C99 C 0.321(2) 0.4664(7) 0.9648(8) 0.076(6) Uani 0.33(2) 1 d D U P A 2
H99A H 0.275088 0.458105 0.951275 0.114 Uiso 0.33(2) 1 calc R U P A 2
H99B H 0.318294 0.471888 0.993955 0.114 Uiso 0.33(2) 1 calc R U P A 2
H99C H 0.355093 0.447386 0.963173 0.114 Uiso 0.33(2) 1 calc R U P A 2
C100 C 0.4064(11) 0.5178(9) 0.9656(8) 0.084(6) Uani 0.33(2) 1 d D U P A 2
H10G H 0.406600 0.516085 0.995536 0.127 Uiso 0.33(2) 1 calc R U P A 2
H10H H 0.407813 0.543334 0.957554 0.127 Uiso 0.33(2) 1 calc R U P A 2
H10I H 0.447073 0.505229 0.958189 0.127 Uiso 0.33(2) 1 calc R U P A 2
C56 C 0.0881(16) 0.6209(7) 0.5993(9) 0.086(6) Uani 0.37(2) 1 d D U P C 2
H56A H 0.063655 0.643234 0.589670 0.129 Uiso 0.37(2) 1 calc R U P C 2
H56B H 0.055113 0.603622 0.608150 0.129 Uiso 0.37(2) 1 calc R U P C 2
H56C H 0.109472 0.610363 0.576793 0.129 Uiso 0.37(2) 1 calc R U P C 2
C4 C 0.1109(17) 0.6472(9) 0.6710(8) 0.086(6) Uani 0.37(2) 1 d D U P C 2
H4A H 0.146074 0.648233 0.695787 0.128 Uiso 0.37(2) 1 calc R U P C 2
H4B H 0.071330 0.632784 0.676934 0.128 Uiso 0.37(2) 1 calc R U P C 2
H4C H 0.095302 0.671800 0.663101 0.128 Uiso 0.37(2) 1 calc R U P C 2
C6 C 0.1959(13) 0.6570(7) 0.6191(11) 0.087(6) Uani 0.37(2) 1 d D U P C 2
H6A H 0.231100 0.643429 0.606964 0.131 Uiso 0.37(2) 1 calc R U P C 2
H6B H 0.218339 0.671380 0.642498 0.131 Uiso 0.37(2) 1 calc R U P C 2
H6C H 0.170840 0.673074 0.598126 0.131 Uiso 0.37(2) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 S00A 2.5211(13) . ?
Ag1 S00F 2.5239(15) . ?
Ag1 O00W 2.566(4) . ?
Ag1 O00X 2.456(4) . ?
Ag1 O011 2.452(4) . ?
Ag1 O013 2.578(4) . ?
Ag3 S00G 2.5121(16) . ?
Ag3 S00H 2.5501(15) . ?
Ag3 O00Q 2.504(4) . ?
Ag3 O00S 2.502(4) . ?
Ag3 O017 2.486(4) . ?
Ag3 O01C 2.493(5) . ?
Ag6 S00C 2.5456(15) . ?
Ag6 S00J 2.4928(16) . ?
Ag6 O00R 2.530(4) . ?
Ag6 O010 2.495(4) . ?
Ag6 O014 2.560(4) . ?
Ag6 O018 2.497(5) . ?
Zr1 S00D 2.9269(15) . ?
Zr1 S00E 2.9819(15) . ?
Zr1 O00Q 2.162(4) . ?
Zr1 O00S 2.170(4) . ?
Zr1 O00T 2.133(4) . ?
Zr1 O00W 2.127(4) . ?
Zr1 O00X 2.168(4) . ?
Zr1 O00Y 2.041(4) . ?
Ag7 S00A 2.4933(14) . ?
Ag7 S00B 2.5178(14) . ?
Ag7 O01A 2.519(5) . ?
Ag7 O01H 2.306(6) . ?
Ag5 S00I 2.5289(16) . ?
Ag5 S00P 2.5463(18) . ?
Ag5 O012 2.452(4) . ?
Ag5 O015 2.497(5) . ?
Ag5 O016 2.543(5) . ?
Zr2 S00B 3.0331(15) . ?
Zr2 S00L 2.8907(16) . ?
Zr2 O00R 2.146(4) . ?
Zr2 O00U 2.030(4) . ?
Zr2 O00V 2.129(4) . ?
Zr2 O00Z 2.133(4) . ?
Zr2 O010 2.130(4) . ?
Zr2 O012 2.180(4) . ?
Ag4 S00M 2.4916(18) . ?
Ag4 S00O 2.4982(17) . ?
Ag2 S00K 2.5118(18) . ?
Ag2 S00N 2.4968(17) . ?
S00A C022 1.776(6) . ?
S00A C038 1.782(6) . ?
S00B C01F 1.780(6) . ?
S00B C01Y 1.769(6) . ?
S00C C01T 1.788(6) . ?
S00C C02N 1.789(6) . ?
S00D C01G 1.779(6) . ?
S00D C02E 1.770(7) . ?
S00E C01U 1.757(6) . ?
S00E C03K 1.769(6) . ?
S00F C02B 1.788(7) . ?
S00F C02I 1.787(6) . ?
S00G C02Q 1.775(6) . ?
S00G C03O 1.775(6) . ?
S00H C01O 1.791(6) . ?
S00H C03N 1.781(7) . ?
S00I C01N 1.785(6) . ?
S00I C02A 1.778(7) . ?
S00J C01L 1.780(6) . ?
S00J C037 1.783(6) . ?
S00K C03F 1.782(6) . ?
S00K C03X 1.775(7) . ?
S00L C027 1.786(6) . ?
S00L C03Q 1.775(8) . ?
S00M C01X 1.788(7) . ?
S00M C030 1.779(7) . ?
S00N C02F 1.784(7) . ?
S00N C046 1.774(6) . ?
S00O C034 1.789(8) . ?
S00O C03V 1.779(7) . ?
S00P C033 1.777(8) . ?
S00P C049 1.791(8) . ?
O00Q C01I 1.313(7) . ?
O00R C028 1.322(7) . ?
O00S C020 1.315(6) . ?
O00T C03E 1.287(7) . ?
O00U C01P 1.336(7) . ?
O00V C01D 1.316(7) . ?
O00W C039 1.314(6) . ?
O00X C01J 1.327(7) . ?
O00Y C01Z 1.324(8) . ?
O00Z C03R 1.301(7) . ?
O010 C03H 1.330(7) . ?
O011 C01E 1.312(7) . ?
O012 C77 1.319(8) . ?
O013 C02C 1.318(7) . ?
O014 C02L 1.309(8) . ?
O015 C01V 1.322(7) . ?
O016 C03M 1.323(8) . ?
O017 C03J 1.308(8) . ?
O018 C03S 1.333(7) . ?
O019 H019 0.8400 . ?
O019 C03R 1.233(8) . ?
O01A C040 1.220(10) . ?
O01B H01B 0.8400 . ?
O01B C03E 1.252(8) . ?
O01C C02Y 1.313(7) . ?
C01D C01F 1.409(8) . ?
C01D C01N 1.413(8) . ?
C01E C02F 1.403(9) . ?
C01E C02I 1.415(9) . ?
C01F C02U 1.379(9) . ?
C01G C020 1.408(8) . ?
C01G C02H 1.360(9) . ?
O01H C040 1.282(10) . ?
C01I C01U 1.418(8) . ?
C01I C03O 1.423(8) . ?
C01J C02B 1.402(8) . ?
C01J C02E 1.407(9) . ?
C01K H01K 0.9500 . ?
C01K C022 1.389(8) . ?
C01K C02R 1.376(9) . ?
C01L C01Q 1.382(9) . ?
C01L C028 1.424(8) . ?
C01M H01M 0.9500 . ?
C01M C01O 1.383(8) . ?
C01M C025 1.386(9) . ?
C01N C01R 1.379(9) . ?
C01O C02Y 1.410(9) . ?
C01P C02S 1.404(9) . ?
C01P C03D 1.402(9) . ?
C01Q H01Q 0.9500 . ?
C01Q C029 1.385(9) . ?
C01R H01R 0.9500 . ?
C01R C031 1.381(9) . ?
C01S H01S 0.9500 . ?
C01S C01Y 1.391(9) . ?
C01S C029 1.374(9) . ?
C01T C021 1.403(8) . ?
C01T C03H 1.410(8) . ?
C01U C032 1.401(8) . ?
C01V C01X 1.415(9) . ?
C01V C02A 1.403(9) . ?
C01W H01W 0.9500 . ?
C01W C024 1.395(10) . ?
C01W C02Q 1.393(9) . ?
C01X C02T 1.386(9) . ?
C01Y C028 1.419(8) . ?
C01Z C02V 1.433(9) . ?
C01Z C048 1.390(9) . ?
C020 C03N 1.421(8) . ?
C021 H021 0.9500 . ?
C021 C026 1.381(10) . ?
C022 C039 1.427(8) . ?
C023 H023 0.9500 . ?
C023 C02A 1.388(9) . ?
C023 C02K 1.410(10) . ?
C024 C036 1.388(10) . ?
C024 C7 1.525(10) . ?
C025 C101 1.542(8) . ?
C025 C02W 1.372(9) . ?
C026 C02O 1.378(9) . ?
C026 C86 1.533(10) . ?
C027 C02O 1.367(9) . ?
C027 C03H 1.405(9) . ?
C029 C03W 1.529(9) . ?
C02B C03A 1.403(9) . ?
C02C C038 1.424(8) . ?
C02C C03F 1.403(9) . ?
C101 C46 1.502(13) . ?
C101 C55 1.502(14) . ?
C101 C37 1.534(13) . ?
C101 C98 1.486(17) . ?
C101 C99 1.526(18) . ?
C101 C100 1.509(18) . ?
C02E C02M 1.388(9) . ?
C02F C03T 1.395(9) . ?
C02G H02G 0.9500 . ?
C02G C02R 1.406(9) . ?
C02G C03K 1.388(8) . ?
C02H H02H 0.9500 . ?
C02H C04E 1.385(10) . ?
C02I C043 1.409(9) . ?
C02J H02J 0.9500 . ?
C02J C038 1.379(8) . ?
C02J C03L 1.400(10) . ?
C02K C02T 1.372(10) . ?
C02K C03G 1.530(9) . ?
C02L C030 1.415(9) . ?
C02L C037 1.419(9) . ?
C02M H02M 0.9500 . ?
C02M C03B 1.412(11) . ?
C02N C02P 1.387(9) . ?
C02N C03S 1.400(9) . ?
C02O H02O 0.9500 . ?
C02P H02P 0.9500 . ?
C02P C03C 1.394(10) . ?
C02Q C03J 1.410(9) . ?
C02R C97 1.536(9) . ?
C02S C03R 1.479(9) . ?
C02S C04A 1.383(9) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9500 . ?
C02U C031 1.401(9) . ?
C02V C03E 1.473(9) . ?
C02V C04G 1.442(9) . ?
C02W H02W 0.9500 . ?
C02W C046 1.395(9) . ?
C02X H02X 0.9500 . ?
C02X C03F 1.380(9) . ?
C02X C03L 1.394(10) . ?
C02Y C046 1.412(9) . ?
N02Z H02Z 1.0000 . ?
N02Z C04P 1.487(9) . ?
N02Z C04U 1.481(11) . ?
N02Z C05A 1.527(12) . ?
C030 C03U 1.366(10) . ?
C031 C04D 1.525(9) . ?
C032 H032 0.9500 . ?
C032 C04L 1.379(10) . ?
C033 C03Z 1.395(10) . ?
C033 C77 1.432(10) . ?
C034 C03M 1.401(10) . ?
C034 C04K 1.387(10) . ?
C036 H036 0.9500 . ?
C036 C03X 1.400(10) . ?
C037 C044 1.378(10) . ?
C039 C03K 1.404(8) . ?
C03A H03A 0.9500 . ?
C03A C03B 1.376(11) . ?
C03B C04N 1.520(11) . ?
C03C C03I 1.392(10) . ?
C03C C04Q 1.539(9) . ?
C03D H03D 0.9500 . ?
C03D C04H 1.368(10) . ?
C03G C73 1.548(17) . ?
C03G C71 1.550(17) . ?
C03G C72 1.467(17) . ?
C03G C53 1.501(19) . ?
C03G C29 1.571(19) . ?
C03G C32 1.49(2) . ?
C03I H03I 0.9500 . ?
C03I C03V 1.408(9) . ?
C03J C03X 1.419(9) . ?
C03L C90 1.531(10) . ?
C03M C049 1.414(11) . ?
C03N C03Y 1.380(9) . ?
C03O C04B 1.393(9) . ?
C03P C03T 1.389(11) . ?
C03P C043 1.371(10) . ?
C03P C04M 1.545(9) . ?
C03Q C04J 1.377(10) . ?
C03Q C77 1.417(9) . ?
C03S C03V 1.393(9) . ?
C03T H03T 0.9500 . ?
C03U H03U 0.9500 . ?
C03U C04I 1.395(12) . ?
C03W C059 1.509(11) . ?
C03W C51 1.535(13) . ?
C03W C49 1.485(13) . ?
C03Y H03Y 0.9500 . ?
C03Y C04E 1.377(11) . ?
C03Z H03Z 0.9500 . ?
C03Z C04R 1.387(12) . ?
C040 C045 1.494(10) . ?
C86 C15 1.511(15) . ?
C86 C16 1.492(15) . ?
C86 C83 1.533(16) . ?
C86 C14 1.53(2) . ?
C86 C85 1.50(2) . ?
C86 C84 1.50(2) . ?
N7 C24 1.516(19) . ?
N7 C57 1.448(19) . ?
N7 C58 1.63(2) . ?
C043 H043 0.9500 . ?
C044 H044 0.9500 . ?
C044 C04I 1.388(10) . ?
C045 C04F 1.383(11) . ?
C045 C057 1.363(13) . ?
C7 C102 1.481(17) . ?
C7 C3 1.593(17) . ?
C7 C5 1.568(16) . ?
C7 C56 1.48(2) . ?
C7 C4 1.56(2) . ?
C7 C6 1.59(2) . ?
C048 H048 0.9500 . ?
C048 C04X 1.363(12) . ?
C049 C054 1.384(11) . ?
C04A H04A 0.9500 . ?
C04A C04S 1.382(11) . ?
C04B H04B 0.9500 . ?
C04B C04L 1.385(10) . ?
C97 C92 1.497(13) . ?
C97 C94 1.519(15) . ?
C97 C39 1.533(16) . ?
C97 C95 1.51(2) . ?
C97 C96 1.54(2) . ?
C97 C93 1.49(2) . ?
C04D C68 1.522(19) . ?
C04D C69 1.467(16) . ?
C04D C70 1.599(19) . ?
C04D C9 1.46(2) . ?
C04D C10 1.57(2) . ?
C04D C8 1.56(2) . ?
C04E C053 1.546(10) . ?
C04F H04F 0.9500 . ?
C04F C050 1.379(12) . ?
C04G H04G 0.9500 . ?
C04G C04V 1.255(12) . ?
C04H H04H 0.9500 . ?
C04H C04S 1.381(12) . ?
C04I C05B 1.532(11) . ?
C04J H04J 0.9500 . ?
C04J C04R 1.389(13) . ?
C04K H04K 0.9500 . ?
C04K C04Y 1.393(14) . ?
C04L C05C 1.543(9) . ?
C04M C74 1.528(18) . ?
C04M C76 1.51(2) . ?
C04M C75 1.53(2) . ?
C04M C27 1.54(2) . ?
C04M C36 1.535(18) . ?
C04M C26 1.510(19) . ?
C04N C59 1.55(2) . ?
C04N C21 1.49(2) . ?
C04N C61 1.55(2) . ?
C04N C22 1.53(3) . ?
C04N C20 1.56(3) . ?
C04N C60 1.49(3) . ?
O04O H04O 0.8400 . ?
O04O C057 1.344(12) . ?
C04P H04C 0.9900 . ?
C04P H04D 0.9900 . ?
C04P C05D 1.525(12) . ?
C04Q C05E 1.481(12) . ?
C04Q C40 1.438(15) . ?
C04Q C30 1.539(18) . ?
C04R C05Q 1.539(12) . ?
C04S H04S 0.9500 . ?
C04U H04E 0.9900 . ?
C04U H04I 0.9900 . ?
C04U C058 1.519(15) . ?
C04V H04V 0.9500 . ?
C04V C04X 1.352(15) . ?
C04W H04W 0.9500 . ?
C04W C04Z 1.349(16) . ?
C04W C050 1.345(16) . ?
C04X H04X 0.9500 . ?
C04Y C054 1.412(13) . ?
C04Y C28 1.523(14) . ?
C04Z H04Z 0.9500 . ?
C04Z C057 1.403(13) . ?
C050 H050 0.9500 . ?
C90 C87 1.538(18) . ?
C90 C82 1.523(17) . ?
C90 C54 1.581(19) . ?
C90 C88 1.57(2) . ?
C90 C91 1.56(2) . ?
C90 C89 1.52(2) . ?
C053 C42 1.55(2) . ?
C053 C41 1.50(2) . ?
C053 C63 1.55(2) . ?
C053 C64 1.57(3) . ?
C053 C62 1.51(2) . ?
C053 C38 1.53(2) . ?
C054 H054 0.9500 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C058 H05G 0.9800 . ?
C058 H05H 0.9800 . ?
C058 H05I 0.9800 . ?
C059 H05A 0.9800 . ?
C059 H05B 0.9800 . ?
C059 H05C 0.9800 . ?
C05A H05J 0.9900 . ?
C05A H05K 0.9900 . ?
C05A C061 1.499(14) . ?
C05B C78 1.51(2) . ?
C05B C80 1.496(17) . ?
C05B C81 1.54(2) . ?
C05B C52 1.49(2) . ?
C05B C48 1.52(3) . ?
C05B C34 1.53(3) . ?
C05C C19 1.501(15) . ?
C05C C17 1.506(16) . ?
C05C C18 1.502(17) . ?
C05D H05L 0.9800 . ?
C05D H05M 0.9800 . ?
C05D H05N 0.9800 . ?
C05E H05D 0.9800 . ?
C05E H05E 0.9800 . ?
C05E H05F 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 C24 1.47(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C05N H05O 0.9800 . ?
C05N H05P 0.9800 . ?
C05N H05Q 0.9800 . ?
C05N C31 1.38(3) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C05Q C44 1.514(18) . ?
C05Q C43 1.476(19) . ?
C05Q C45 1.48(2) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C061 H06A 0.9800 . ?
C061 H06B 0.9800 . ?
C061 H06C 0.9800 . ?
C28 C12 1.53(3) . ?
C28 C13 1.50(3) . ?
C28 C11 1.64(3) . ?
C28 C67 1.49(3) . ?
C28 C65 1.60(3) . ?
C28 C66 1.55(3) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C23 1.52(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C25 1.491(10) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C63 H63A 0.9802 . ?
C63 H63B 0.9798 . ?
C63 H63C 0.9800 . ?
C13 H13A 0.9803 . ?
C13 H13B 0.9802 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9796 . ?
C11 H11B 0.9795 . ?
C11 H11C 0.9807 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9801 . ?
C33 H33C 0.9801 . ?
C33 C47 1.34(2) . ?
C23 H23A 0.9805 . ?
C23 H23B 0.9798 . ?
C23 H23C 0.9798 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C31 N50 1.09(3) . ?
C47 N4 1.21(3) . ?
C64 H64A 0.9796 . ?
C64 H64B 0.9801 . ?
C64 H64C 0.9802 . ?
C62 H62A 0.9797 . ?
C62 H62B 0.9805 . ?
C62 H62C 0.9807 . ?
C38 H38A 0.9799 . ?
C38 H38B 0.9802 . ?
C38 H38C 0.9799 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10D 0.9800 . ?
C10 H10E 0.9800 . ?
C10 H10F 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S00A Ag1 S00F 124.51(5) . . ?
S00A Ag1 O00W 74.71(9) . . ?
S00A Ag1 O013 69.32(9) . . ?
S00F Ag1 O00W 134.94(10) . . ?
S00F Ag1 O013 144.69(12) . . ?
O00W Ag1 O013 77.81(14) . . ?
O00X Ag1 S00A 130.86(10) . . ?
O00X Ag1 S00F 78.32(9) . . ?
O00X Ag1 O00W 62.18(12) . . ?
O00X Ag1 O013 119.21(13) . . ?
O011 Ag1 S00A 133.93(12) . . ?
O011 Ag1 S00F 75.58(10) . . ?
O011 Ag1 O00W 123.07(13) . . ?
O011 Ag1 O00X 91.10(15) . . ?
O011 Ag1 O013 73.82(14) . . ?
S00G Ag3 S00H 121.75(5) . . ?
O00Q Ag3 S00G 76.66(9) . . ?
O00Q Ag3 S00H 132.67(9) . . ?
O00S Ag3 S00G 132.95(10) . . ?
O00S Ag3 S00H 76.05(9) . . ?
O00S Ag3 O00Q 63.21(12) . . ?
O017 Ag3 S00G 74.98(12) . . ?
O017 Ag3 S00H 137.84(13) . . ?
O017 Ag3 O00Q 86.87(15) . . ?
O017 Ag3 O00S 123.23(14) . . ?
O017 Ag3 O01C 74.35(18) . . ?
O01C Ag3 S00G 143.38(15) . . ?
O01C Ag3 S00H 72.29(12) . . ?
O01C Ag3 O00Q 120.80(14) . . ?
O01C Ag3 O00S 81.42(17) . . ?
S00C Ag6 O014 138.24(13) . . ?
S00J Ag6 S00C 125.62(5) . . ?
S00J Ag6 O00R 76.95(9) . . ?
S00J Ag6 O010 135.26(11) . . ?
S00J Ag6 O014 73.76(12) . . ?
S00J Ag6 O018 138.22(15) . . ?
O00R Ag6 S00C 134.55(10) . . ?
O00R Ag6 O014 82.28(15) . . ?
O010 Ag6 S00C 76.62(9) . . ?
O010 Ag6 O00R 63.38(13) . . ?
O010 Ag6 O014 117.63(14) . . ?
O010 Ag6 O018 81.84(18) . . ?
O018 Ag6 S00C 73.25(11) . . ?
O018 Ag6 O00R 118.44(15) . . ?
O018 Ag6 O014 70.74(17) . . ?
S00D Zr1 S00E 132.48(4) . . ?
O00Q Zr1 S00D 137.30(10) . . ?
O00Q Zr1 S00E 67.90(10) . . ?
O00Q Zr1 O00S 74.52(14) . . ?
O00Q Zr1 O00X 125.57(15) . . ?
O00S Zr1 S00D 68.29(10) . . ?
O00S Zr1 S00E 137.36(11) . . ?
O00T Zr1 S00D 73.24(12) . . ?
O00T Zr1 S00E 72.40(11) . . ?
O00T Zr1 O00Q 82.77(15) . . ?
O00T Zr1 O00S 83.80(15) . . ?
O00T Zr1 O00X 142.02(15) . . ?
O00W Zr1 S00D 137.34(11) . . ?
O00W Zr1 S00E 67.97(10) . . ?
O00W Zr1 O00Q 82.27(14) . . ?
O00W Zr1 O00S 126.45(15) . . ?
O00W Zr1 O00T 140.36(15) . . ?
O00W Zr1 O00X 74.35(14) . . ?
O00X Zr1 S00D 68.81(11) . . ?
O00X Zr1 S00E 137.71(11) . . ?
O00X Zr1 O00S 81.20(15) . . ?
O00Y Zr1 S00D 71.01(12) . . ?
O00Y Zr1 S00E 71.82(12) . . ?
O00Y Zr1 O00Q 139.41(15) . . ?
O00Y Zr1 O00S 139.06(15) . . ?
O00Y Zr1 O00T 80.56(16) . . ?
O00Y Zr1 O00W 87.48(16) . . ?
O00Y Zr1 O00X 88.37(16) . . ?
S00A Ag7 S00B 124.39(5) . . ?
S00A Ag7 O01A 108.57(14) . . ?
S00B Ag7 O01A 115.47(15) . . ?
O01H Ag7 S00A 126.8(2) . . ?
O01H Ag7 S00B 106.5(2) . . ?
O01H Ag7 O01A 53.7(2) . . ?
S00I Ag5 S00P 126.38(6) . . ?
S00I Ag5 O016 136.38(13) . . ?
O012 Ag5 S00I 129.65(11) . . ?
O012 Ag5 S00P 77.80(11) . . ?
O012 Ag5 O015 118.45(15) . . ?
O012 Ag5 O016 89.80(16) . . ?
O015 Ag5 S00I 73.51(11) . . ?
O015 Ag5 S00P 140.04(13) . . ?
O015 Ag5 O016 70.78(17) . . ?
O016 Ag5 S00P 73.25(12) . . ?
S00L Zr2 S00B 130.62(5) . . ?
O00R Zr2 S00B 66.95(11) . . ?
O00R Zr2 S00L 140.04(11) . . ?
O00R Zr2 O012 126.66(16) . . ?
O00U Zr2 S00B 71.05(13) . . ?
O00U Zr2 S00L 72.30(13) . . ?
O00U Zr2 O00R 85.31(16) . . ?
O00U Zr2 O00V 137.39(17) . . ?
O00U Zr2 O00Z 81.47(15) . . ?
O00U Zr2 O010 86.53(16) . . ?
O00U Zr2 O012 141.12(17) . . ?
O00V Zr2 S00B 66.50(11) . . ?
O00V Zr2 S00L 136.57(12) . . ?
O00V Zr2 O00R 81.71(16) . . ?
O00V Zr2 O00Z 81.71(16) . . ?
O00V Zr2 O010 128.52(16) . . ?
O00V Zr2 O012 75.43(16) . . ?
O00Z Zr2 S00B 71.15(12) . . ?
O00Z Zr2 S00L 71.69(12) . . ?
O00Z Zr2 O00R 138.10(16) . . ?
O00Z Zr2 O012 85.25(16) . . ?
O010 Zr2 S00B 137.83(13) . . ?
O010 Zr2 S00L 69.89(12) . . ?
O010 Zr2 O00R 76.25(16) . . ?
O010 Zr2 O00Z 141.58(17) . . ?
O010 Zr2 O012 81.60(17) . . ?
O012 Zr2 S00B 137.28(11) . . ?
O012 Zr2 S00L 68.85(11) . . ?
S00M Ag4 S00O 155.07(6) . . ?
S00N Ag2 S00K 156.35(6) . . ?
Ag7 S00A Ag1 124.36(6) . . ?
C022 S00A Ag1 104.36(19) . . ?
C022 S00A Ag7 103.81(19) . . ?
C022 S00A C038 100.7(3) . . ?
C038 S00A Ag1 105.10(19) . . ?
C038 S00A Ag7 115.34(19) . . ?
Ag7 S00B Zr2 139.04(6) . . ?
C01F S00B Ag7 111.7(2) . . ?
C01F S00B Zr2 95.9(2) . . ?
C01Y S00B Ag7 106.4(2) . . ?
C01Y S00B Zr2 96.3(2) . . ?
C01Y S00B C01F 101.6(3) . . ?
C01T S00C Ag6 101.00(19) . . ?
C01T S00C C02N 105.5(3) . . ?
C02N S00C Ag6 101.6(2) . . ?
C01G S00D Zr1 97.6(2) . . ?
C02E S00D Zr1 96.8(2) . . ?
C02E S00D C01G 98.3(3) . . ?
C01U S00E Zr1 96.2(2) . . ?
C01U S00E C03K 98.8(3) . . ?
C03K S00E Zr1 96.22(19) . . ?
C02B S00F Ag1 99.1(2) . . ?
C02I S00F Ag1 101.9(2) . . ?
C02I S00F C02B 102.7(3) . . ?
C02Q S00G Ag3 101.3(2) . . ?
C02Q S00G C03O 102.8(3) . . ?
C03O S00G Ag3 101.9(2) . . ?
C01O S00H Ag3 99.8(2) . . ?
C03N S00H Ag3 101.8(2) . . ?
C03N S00H C01O 104.8(3) . . ?
C01N S00I Ag5 104.9(2) . . ?
C02A S00I Ag5 101.2(2) . . ?
C02A S00I C01N 100.3(3) . . ?
C01L S00J Ag6 102.5(2) . . ?
C01L S00J C037 100.2(3) . . ?
C037 S00J Ag6 103.8(2) . . ?
C03F S00K Ag2 104.0(2) . . ?
C03X S00K Ag2 102.7(2) . . ?
C03X S00K C03F 107.9(3) . . ?
C027 S00L Zr2 96.3(2) . . ?
C03Q S00L Zr2 98.6(2) . . ?
C03Q S00L C027 98.1(3) . . ?
C01X S00M Ag4 105.7(2) . . ?
C030 S00M Ag4 102.4(2) . . ?
C030 S00M C01X 104.4(3) . . ?
C02F S00N Ag2 105.9(2) . . ?
C046 S00N Ag2 103.7(2) . . ?
C046 S00N C02F 102.5(3) . . ?
C034 S00O Ag4 102.9(2) . . ?
C03V S00O Ag4 107.2(2) . . ?
C03V S00O C034 100.4(3) . . ?
C033 S00P Ag5 100.1(2) . . ?
C033 S00P C049 102.3(4) . . ?
C049 S00P Ag5 104.1(3) . . ?
Zr1 O00Q Ag3 107.50(15) . . ?
C01I O00Q Ag3 116.2(3) . . ?
C01I O00Q Zr1 136.1(4) . . ?
Zr2 O00R Ag6 106.92(16) . . ?
C028 O00R Ag6 114.8(3) . . ?
C028 O00R Zr2 137.3(3) . . ?
Zr1 O00S Ag3 107.30(15) . . ?
C020 O00S Ag3 116.8(3) . . ?
C020 O00S Zr1 135.8(4) . . ?
C03E O00T Zr1 136.0(4) . . ?
C01P O00U Zr2 134.0(4) . . ?
C01D O00V Zr2 138.5(4) . . ?
Zr1 O00W Ag1 106.75(14) . . ?
C039 O00W Ag1 116.8(3) . . ?
C039 O00W Zr1 136.4(3) . . ?
Zr1 O00X Ag1 109.34(15) . . ?
C01J O00X Ag1 115.4(3) . . ?
C01J O00X Zr1 134.9(4) . . ?
C01Z O00Y Zr1 136.5(4) . . ?
C03R O00Z Zr2 134.0(4) . . ?
Zr2 O010 Ag6 108.68(17) . . ?
C03H O010 Ag6 116.0(3) . . ?
C03H O010 Zr2 133.5(4) . . ?
C01E O011 Ag1 118.3(4) . . ?
Zr2 O012 Ag5 108.89(17) . . ?
C77 O012 Ag5 116.1(4) . . ?
C77 O012 Zr2 135.0(4) . . ?
C02C O013 Ag1 115.9(3) . . ?
C02L O014 Ag6 115.7(4) . . ?
C01V O015 Ag5 114.9(4) . . ?
C03M O016 Ag5 117.9(4) . . ?
C03J O017 Ag3 116.1(4) . . ?
C03S O018 Ag6 115.7(4) . . ?
C03R O019 H019 109.5 . . ?
C040 O01A Ag7 87.8(4) . . ?
C03E O01B H01B 109.5 . . ?
C02Y O01C Ag3 114.4(4) . . ?
O00V C01D C01F 122.2(5) . . ?
O00V C01D C01N 123.1(5) . . ?
C01F C01D C01N 114.8(5) . . ?
O011 C01E C02F 122.2(6) . . ?
O011 C01E C02I 121.8(6) . . ?
C02F C01E C02I 116.1(5) . . ?
C01D C01F S00B 115.9(4) . . ?
C02U C01F S00B 120.6(5) . . ?
C02U C01F C01D 123.4(5) . . ?
C020 C01G S00D 116.6(4) . . ?
C02H C01G S00D 120.6(5) . . ?
C02H C01G C020 122.8(6) . . ?
C040 O01H Ag7 96.2(5) . . ?
O00Q C01I C01U 121.3(5) . . ?
O00Q C01I C03O 123.0(5) . . ?
C01U C01I C03O 115.7(5) . . ?
O00X C01J C02B 123.1(5) . . ?
O00X C01J C02E 120.8(5) . . ?
C02B C01J C02E 116.1(5) . . ?
C022 C01K H01K 118.1 . . ?
C02R C01K H01K 118.1 . . ?
C02R C01K C022 123.9(6) . . ?
C01Q C01L S00J 116.8(4) . . ?
C01Q C01L C028 121.2(5) . . ?
C028 C01L S00J 121.9(5) . . ?
C01O C01M H01M 119.1 . . ?
C01O C01M C025 121.7(6) . . ?
C025 C01M H01M 119.1 . . ?
C01D C01N S00I 121.7(4) . . ?
C01R C01N S00I 117.2(5) . . ?
C01R C01N C01D 121.0(6) . . ?
C01M C01O S00H 118.8(5) . . ?
C01M C01O C02Y 121.6(6) . . ?
C02Y C01O S00H 119.5(4) . . ?
O00U C01P C02S 123.3(5) . . ?
O00U C01P C03D 118.0(6) . . ?
C03D C01P C02S 118.7(6) . . ?
C01L C01Q H01Q 118.0 . . ?
C01L C01Q C029 124.0(6) . . ?
C029 C01Q H01Q 118.0 . . ?
C01N C01R H01R 118.2 . . ?
C01N C01R C031 123.7(6) . . ?
C031 C01R H01R 118.2 . . ?
C01Y C01S H01S 118.7 . . ?
C029 C01S H01S 118.7 . . ?
C029 C01S C01Y 122.5(6) . . ?
C021 C01T S00C 117.2(4) . . ?
C021 C01T C03H 120.2(6) . . ?
C03H C01T S00C 122.4(5) . . ?
C01I C01U S00E 117.7(4) . . ?
C032 C01U S00E 120.2(5) . . ?
C032 C01U C01I 121.9(6) . . ?
O015 C01V C01X 122.5(6) . . ?
O015 C01V C02A 120.6(6) . . ?
C02A C01V C01X 116.9(5) . . ?
C024 C01W H01W 118.7 . . ?
C02Q C01W H01W 118.7 . . ?
C02Q C01W C024 122.6(6) . . ?
C01V C01X S00M 121.7(5) . . ?
C02T C01X S00M 117.4(5) . . ?
C02T C01X C01V 120.6(6) . . ?
C01S C01Y S00B 120.9(5) . . ?
C01S C01Y C028 122.6(5) . . ?
C028 C01Y S00B 116.4(5) . . ?
O00Y C01Z C02V 123.3(6) . . ?
O00Y C01Z C048 119.1(6) . . ?
C048 C01Z C02V 117.6(6) . . ?
O00S C020 C01G 121.5(5) . . ?
O00S C020 C03N 123.7(5) . . ?
C01G C020 C03N 114.9(5) . . ?
C01T C021 H021 118.3 . . ?
C026 C021 C01T 123.4(6) . . ?
C026 C021 H021 118.3 . . ?
C01K C022 S00A 117.5(4) . . ?
C01K C022 C039 121.4(5) . . ?
C039 C022 S00A 121.1(4) . . ?
C02A C023 H023 118.9 . . ?
C02A C023 C02K 122.3(7) . . ?
C02K C023 H023 118.9 . . ?
C01W C024 C7 120.7(7) . . ?
C036 C024 C01W 116.4(6) . . ?
C036 C024 C7 122.9(7) . . ?
C01M C025 C101 120.7(6) . . ?
C02W C025 C01M 117.3(5) . . ?
C02W C025 C101 121.9(6) . . ?
C021 C026 C86 122.4(6) . . ?
C02O C026 C021 116.0(5) . . ?
C02O C026 C86 121.6(6) . . ?
C02O C027 S00L 120.0(5) . . ?
C02O C027 C03H 123.5(6) . . ?
C03H C027 S00L 116.5(4) . . ?
O00R C028 C01L 123.6(5) . . ?
O00R C028 C01Y 122.3(5) . . ?
C01Y C028 C01L 114.0(5) . . ?
C01Q C029 C03W 122.6(6) . . ?
C01S C029 C01Q 115.5(6) . . ?
C01S C029 C03W 121.8(6) . . ?
C01V C02A S00I 120.5(5) . . ?
C023 C02A S00I 118.7(5) . . ?
C023 C02A C01V 120.8(6) . . ?
C01J C02B S00F 123.9(5) . . ?
C01J C02B C03A 120.7(6) . . ?
C03A C02B S00F 115.4(5) . . ?
O013 C02C C038 119.4(5) . . ?
O013 C02C C03F 124.4(5) . . ?
C03F C02C C038 116.2(5) . . ?
C46 C101 C025 108.6(7) . . ?
C46 C101 C55 110.3(12) . . ?
C46 C101 C37 108.8(10) . . ?
C55 C101 C025 107.4(10) . . ?
C55 C101 C37 109.0(11) . . ?
C37 C101 C025 112.7(8) . . ?
C98 C101 C025 109.7(15) . . ?
C98 C101 C99 116(2) . . ?
C98 C101 C100 95.4(11) . . ?
C99 C101 C025 107.4(13) . . ?
C100 C101 C025 115.5(12) . . ?
C100 C101 C99 112.8(17) . . ?
C01J C02E S00D 117.8(5) . . ?
C02M C02E S00D 119.3(5) . . ?
C02M C02E C01J 122.7(6) . . ?
C01E C02F S00N 119.8(5) . . ?
C03T C02F S00N 117.9(6) . . ?
C03T C02F C01E 122.3(7) . . ?
C02R C02G H02G 119.0 . . ?
C03K C02G H02G 119.0 . . ?
C03K C02G C02R 122.1(6) . . ?
C01G C02H H02H 118.7 . . ?
C01G C02H C04E 122.5(7) . . ?
C04E C02H H02H 118.7 . . ?
C01E C02I S00F 120.7(4) . . ?
C043 C02I S00F 118.9(5) . . ?
C043 C02I C01E 120.4(6) . . ?
C038 C02J H02J 119.7 . . ?
C038 C02J C03L 120.6(6) . . ?
C03L C02J H02J 119.7 . . ?
C023 C02K C03G 120.9(7) . . ?
C02T C02K C023 116.0(6) . . ?
C02T C02K C03G 123.1(7) . . ?
O014 C02L C030 122.6(6) . . ?
O014 C02L C037 122.1(6) . . ?
C030 C02L C037 115.3(6) . . ?
C02E C02M H02M 119.6 . . ?
C02E C02M C03B 120.9(7) . . ?
C03B C02M H02M 119.6 . . ?
C02P C02N S00C 118.6(5) . . ?
C02P C02N C03S 120.8(6) . . ?
C03S C02N S00C 120.5(4) . . ?
C026 C02O H02O 119.0 . . ?
C027 C02O C026 122.0(6) . . ?
C027 C02O H02O 119.0 . . ?
C02N C02P H02P 118.8 . . ?
C02N C02P C03C 122.3(6) . . ?
C03C C02P H02P 118.8 . . ?
C01W C02Q S00G 118.2(5) . . ?
C01W C02Q C03J 121.2(6) . . ?
C03J C02Q S00G 120.6(5) . . ?
C01K C02R C02G 115.2(5) . . ?
C01K C02R C97 121.3(6) . . ?
C02G C02R C97 123.5(6) . . ?
C01P C02S C03R 122.7(6) . . ?
C04A C02S C01P 118.7(6) . . ?
C04A C02S C03R 118.5(6) . . ?
C01X C02T H02T 118.4 . . ?
C02K C02T C01X 123.3(7) . . ?
C02K C02T H02T 118.4 . . ?
C01F C02U H02U 119.6 . . ?
C01F C02U C031 120.9(6) . . ?
C031 C02U H02U 119.6 . . ?
C01Z C02V C03E 122.1(6) . . ?
C01Z C02V C04G 113.4(6) . . ?
C04G C02V C03E 124.4(6) . . ?
C025 C02W H02W 118.8 . . ?
C025 C02W C046 122.5(6) . . ?
C046 C02W H02W 118.8 . . ?
C03F C02X H02X 118.5 . . ?
C03F C02X C03L 123.0(7) . . ?
C03L C02X H02X 118.5 . . ?
O01C C02Y C01O 119.7(5) . . ?
O01C C02Y C046 124.1(6) . . ?
C01O C02Y C046 116.1(5) . . ?
C04P N02Z H02Z 106.0 . . ?
C04P N02Z C05A 113.9(7) . . ?
C04U N02Z H02Z 106.0 . . ?
C04U N02Z C04P 114.9(7) . . ?
C04U N02Z C05A 109.4(7) . . ?
C05A N02Z H02Z 106.0 . . ?
C02L C030 S00M 119.6(5) . . ?
C03U C030 S00M 118.2(5) . . ?
C03U C030 C02L 122.1(6) . . ?
C01R C031 C02U 116.1(6) . . ?
C01R C031 C04D 122.5(6) . . ?
C02U C031 C04D 121.3(6) . . ?
C01U C032 H032 119.1 . . ?
C04L C032 C01U 121.9(6) . . ?
C04L C032 H032 119.1 . . ?
C03Z C033 S00P 117.2(6) . . ?
C03Z C033 C77 120.4(7) . . ?
C77 C033 S00P 122.3(5) . . ?
C03M C034 S00O 120.2(6) . . ?
C04K C034 S00O 116.9(6) . . ?
C04K C034 C03M 122.8(8) . . ?
C024 C036 H036 118.8 . . ?
C024 C036 C03X 122.5(7) . . ?
C03X C036 H036 118.8 . . ?
C02L C037 S00J 119.8(5) . . ?
C044 C037 S00J 119.1(5) . . ?
C044 C037 C02L 121.1(6) . . ?
C02C C038 S00A 116.4(4) . . ?
C02J C038 S00A 121.2(5) . . ?
C02J C038 C02C 122.4(5) . . ?
O00W C039 C022 122.9(5) . . ?
O00W C039 C03K 122.9(5) . . ?
C03K C039 C022 114.2(5) . . ?
C02B C03A H03A 118.4 . . ?
C03B C03A C02B 123.2(7) . . ?
C03B C03A H03A 118.4 . . ?
C02M C03B C04N 120.8(8) . . ?
C03A C03B C02M 116.4(6) . . ?
C03A C03B C04N 122.7(8) . . ?
C02P C03C C04Q 122.2(7) . . ?
C03I C03C C02P 116.9(6) . . ?
C03I C03C C04Q 120.9(6) . . ?
C01P C03D H03D 119.3 . . ?
C04H C03D C01P 121.5(7) . . ?
C04H C03D H03D 119.3 . . ?
O00T C03E C02V 121.3(6) . . ?
O01B C03E O00T 117.4(6) . . ?
O01B C03E C02V 121.3(6) . . ?
C02C C03F S00K 121.2(4) . . ?
C02X C03F S00K 117.9(5) . . ?
C02X C03F C02C 120.6(6) . . ?
C02K C03G C73 113.3(9) . . ?
C02K C03G C71 106.7(8) . . ?
C02K C03G C29 109.9(9) . . ?
C73 C03G C71 104.7(12) . . ?
C72 C03G C02K 108.4(9) . . ?
C72 C03G C73 108.7(13) . . ?
C72 C03G C71 115.1(13) . . ?
C53 C03G C02K 109.8(11) . . ?
C53 C03G C29 105.1(16) . . ?
C32 C03G C02K 107.9(11) . . ?
C32 C03G C53 117.5(17) . . ?
C32 C03G C29 106.4(16) . . ?
O010 C03H C01T 123.3(5) . . ?
O010 C03H C027 121.8(5) . . ?
C027 C03H C01T 114.9(5) . . ?
C03C C03I H03I 119.4 . . ?
C03C C03I C03V 121.1(6) . . ?
C03V C03I H03I 119.4 . . ?
O017 C03J C02Q 122.2(6) . . ?
O017 C03J C03X 121.5(6) . . ?
C02Q C03J C03X 116.3(6) . . ?
C02G C03K S00E 120.4(4) . . ?
C02G C03K C039 123.1(5) . . ?
C039 C03K S00E 116.4(4) . . ?
C02J C03L C90 120.6(7) . . ?
C02X C03L C02J 117.1(6) . . ?
C02X C03L C90 122.4(7) . . ?
O016 C03M C034 122.1(7) . . ?
O016 C03M C049 121.7(7) . . ?
C034 C03M C049 116.2(7) . . ?
C020 C03N S00H 121.5(5) . . ?
C03Y C03N S00H 117.9(5) . . ?
C03Y C03N C020 120.2(6) . . ?
C01I C03O S00G 122.2(4) . . ?
C04B C03O S00G 117.5(5) . . ?
C04B C03O C01I 120.3(6) . . ?
C03T C03P C04M 119.9(7) . . ?
C043 C03P C03T 117.8(6) . . ?
C043 C03P C04M 122.2(7) . . ?
C04J C03Q S00L 121.1(6) . . ?
C04J C03Q C77 122.5(7) . . ?
C77 C03Q S00L 116.3(5) . . ?
O00Z C03R C02S 120.3(5) . . ?
O019 C03R O00Z 120.3(6) . . ?
O019 C03R C02S 119.4(6) . . ?
O018 C03S C02N 120.1(6) . . ?
O018 C03S C03V 122.4(6) . . ?
C03V C03S C02N 117.4(5) . . ?
C02F C03T H03T 119.5 . . ?
C03P C03T C02F 120.9(7) . . ?
C03P C03T H03T 119.5 . . ?
C030 C03U H03U 118.7 . . ?
C030 C03U C04I 122.6(7) . . ?
C04I C03U H03U 118.7 . . ?
C03I C03V S00O 117.0(5) . . ?
C03S C03V S00O 121.9(5) . . ?
C03S C03V C03I 121.2(6) . . ?
C029 C03W C51 112.6(7) . . ?
C059 C03W C029 110.2(6) . . ?
C059 C03W C51 103.9(8) . . ?
C49 C03W C029 109.3(7) . . ?
C49 C03W C059 112.0(9) . . ?
C49 C03W C51 108.8(10) . . ?
C036 C03X S00K 118.6(5) . . ?
C036 C03X C03J 120.9(6) . . ?
C03J C03X S00K 120.3(5) . . ?
C03N C03Y H03Y 118.0 . . ?
C04E C03Y C03N 124.0(7) . . ?
C04E C03Y H03Y 118.0 . . ?
C033 C03Z H03Z 118.3 . . ?
C04R C03Z C033 123.3(8) . . ?
C04R C03Z H03Z 118.3 . . ?
O01A C040 O01H 122.1(6) . . ?
O01A C040 C045 122.4(7) . . ?
O01H C040 C045 115.6(8) . . ?
C026 C86 C83 108.3(8) . . ?
C15 C86 C026 112.4(8) . . ?
C15 C86 C83 107.1(10) . . ?
C16 C86 C026 111.0(8) . . ?
C16 C86 C15 107.7(10) . . ?
C16 C86 C83 110.1(11) . . ?
C14 C86 C026 113.8(14) . . ?
C85 C86 C026 108.9(15) . . ?
C85 C86 C14 109(2) . . ?
C85 C86 C84 112(2) . . ?
C84 C86 C026 111.4(15) . . ?
C84 C86 C14 101(2) . . ?
C24 N7 C58 100.1(12) . . ?
C57 N7 C24 107.1(13) . . ?
C57 N7 C58 120.9(13) . . ?
C02I C043 H043 118.9 . . ?
C03P C043 C02I 122.2(7) . . ?
C03P C043 H043 118.9 . . ?
C037 C044 H044 118.5 . . ?
C037 C044 C04I 123.1(7) . . ?
C04I C044 H044 118.5 . . ?
C04F C045 C040 119.0(8) . . ?
C057 C045 C040 121.9(8) . . ?
C057 C045 C04F 119.1(7) . . ?
C02W C046 S00N 117.9(5) . . ?
C02W C046 C02Y 120.6(6) . . ?
C02Y C046 S00N 121.5(5) . . ?
C024 C7 C3 110.5(8) . . ?
C024 C7 C5 107.8(8) . . ?
C024 C7 C4 107.7(12) . . ?
C024 C7 C6 110.1(11) . . ?
C102 C7 C024 109.8(9) . . ?
C102 C7 C3 108.1(11) . . ?
C102 C7 C5 113.8(12) . . ?
C5 C7 C3 106.8(10) . . ?
C56 C7 C024 111.0(12) . . ?
C56 C7 C4 111.1(17) . . ?
C56 C7 C6 108.0(17) . . ?
C4 C7 C6 109.0(18) . . ?
C01Z C048 H048 119.1 . . ?
C04X C048 C01Z 121.8(8) . . ?
C04X C048 H048 119.1 . . ?
C03M C049 S00P 120.0(5) . . ?
C054 C049 S00P 119.0(7) . . ?
C054 C049 C03M 121.0(8) . . ?
C02S C04A H04A 119.1 . . ?
C04S C04A C02S 121.8(7) . . ?
C04S C04A H04A 119.1 . . ?
C03O C04B H04B 118.2 . . ?
C04L C04B C03O 123.7(6) . . ?
C04L C04B H04B 118.2 . . ?
C02R C97 C96 106.5(13) . . ?
C92 C97 C02R 113.0(7) . . ?
C92 C97 C94 107.4(9) . . ?
C92 C97 C39 110.3(10) . . ?
C94 C97 C02R 108.4(7) . . ?
C94 C97 C39 108.9(10) . . ?
C39 C97 C02R 108.8(7) . . ?
C95 C97 C02R 112.6(13) . . ?
C95 C97 C96 107(2) . . ?
C93 C97 C02R 105.9(14) . . ?
C93 C97 C95 110(2) . . ?
C93 C97 C96 114(2) . . ?
C031 C04D C70 106.8(9) . . ?
C031 C04D C10 111.3(14) . . ?
C031 C04D C8 103.3(12) . . ?
C68 C04D C031 110.5(10) . . ?
C68 C04D C70 106.1(12) . . ?
C69 C04D C031 114.2(8) . . ?
C69 C04D C68 114.4(13) . . ?
C69 C04D C70 104.1(12) . . ?
C9 C04D C031 114.1(14) . . ?
C9 C04D C10 117(2) . . ?
C9 C04D C8 104(2) . . ?
C8 C04D C10 106(2) . . ?
C02H C04E C053 121.4(7) . . ?
C03Y C04E C02H 115.5(6) . . ?
C03Y C04E C053 123.2(7) . . ?
C045 C04F H04F 119.8 . . ?
C050 C04F C045 120.5(10) . . ?
C050 C04F H04F 119.8 . . ?
C02V C04G H04G 116.2 . . ?
C04V C04G C02V 127.7(9) . . ?
C04V C04G H04G 116.2 . . ?
C03D C04H H04H 120.1 . . ?
C03D C04H C04S 119.8(7) . . ?
C04S C04H H04H 120.1 . . ?
C03U C04I C05B 123.5(7) . . ?
C044 C04I C03U 115.8(7) . . ?
C044 C04I C05B 120.7(8) . . ?
C03Q C04J H04J 118.8 . . ?
C03Q C04J C04R 122.5(8) . . ?
C04R C04J H04J 118.8 . . ?
C034 C04K H04K 119.6 . . ?
C034 C04K C04Y 120.8(8) . . ?
C04Y C04K H04K 119.6 . . ?
C032 C04L C04B 116.6(6) . . ?
C032 C04L C05C 121.6(7) . . ?
C04B C04L C05C 121.8(7) . . ?
C74 C04M C03P 109.7(11) . . ?
C74 C04M C75 108.2(16) . . ?
C76 C04M C03P 114.4(11) . . ?
C76 C04M C74 113.7(16) . . ?
C76 C04M C75 102.9(17) . . ?
C75 C04M C03P 107.5(11) . . ?
C27 C04M C03P 107.9(11) . . ?
C36 C04M C03P 112.6(12) . . ?
C36 C04M C27 112.3(17) . . ?
C26 C04M C03P 109.8(11) . . ?
C26 C04M C27 102.4(18) . . ?
C26 C04M C36 111.3(16) . . ?
C03B C04N C59 112.8(10) . . ?
C03B C04N C61 107.1(10) . . ?
C03B C04N C22 107.4(18) . . ?
C03B C04N C20 104.5(15) . . ?
C21 C04N C03B 110.8(11) . . ?
C21 C04N C59 112.3(15) . . ?
C21 C04N C61 107.8(15) . . ?
C61 C04N C59 105.8(15) . . ?
C22 C04N C20 109(3) . . ?
C60 C04N C03B 115.0(16) . . ?
C60 C04N C22 120(3) . . ?
C60 C04N C20 100(3) . . ?
C057 O04O H04O 109.5 . . ?
N02Z C04P H04C 109.0 . . ?
N02Z C04P H04D 109.0 . . ?
N02Z C04P C05D 112.8(7) . . ?
H04C C04P H04D 107.8 . . ?
C05D C04P H04C 109.0 . . ?
C05D C04P H04D 109.0 . . ?
C03C C04Q C30 107.0(8) . . ?
C05E C04Q C03C 113.0(7) . . ?
C05E C04Q C30 103.6(10) . . ?
C40 C04Q C03C 111.8(8) . . ?
C40 C04Q C05E 112.7(9) . . ?
C40 C04Q C30 108.2(12) . . ?
C03Z C04R C04J 116.1(7) . . ?
C03Z C04R C05Q 123.3(9) . . ?
C04J C04R C05Q 120.5(9) . . ?
C04A C04S H04S 120.3 . . ?
C04H C04S C04A 119.5(7) . . ?
C04H C04S H04S 120.3 . . ?
N02Z C04U H04E 109.3 . . ?
N02Z C04U H04I 109.3 . . ?
N02Z C04U C058 111.4(8) . . ?
H04E C04U H04I 108.0 . . ?
C058 C04U H04E 109.3 . . ?
C058 C04U H04I 109.3 . . ?
C04G C04V H04V 120.9 . . ?
C04G C04V C04X 118.1(9) . . ?
C04X C04V H04V 120.9 . . ?
C04Z C04W H04W 119.6 . . ?
C050 C04W H04W 119.6 . . ?
C050 C04W C04Z 120.7(9) . . ?
C048 C04X H04X 119.4 . . ?
C04V C04X C048 121.3(8) . . ?
C04V C04X H04X 119.4 . . ?
C04K C04Y C054 117.0(8) . . ?
C04K C04Y C28 119.1(9) . . ?
C054 C04Y C28 123.9(10) . . ?
C04W C04Z H04Z 119.8 . . ?
C04W C04Z C057 120.3(11) . . ?
C057 C04Z H04Z 119.8 . . ?
C04F C050 H050 120.0 . . ?
C04W C050 C04F 120.0(10) . . ?
C04W C050 H050 120.0 . . ?
C03L C90 C87 109.3(9) . . ?
C03L C90 C54 106.6(9) . . ?
C03L C90 C88 115.9(15) . . ?
C03L C90 C91 106.2(16) . . ?
C87 C90 C54 106.9(12) . . ?
C82 C90 C03L 113.2(8) . . ?
C82 C90 C87 111.5(12) . . ?
C82 C90 C54 108.9(12) . . ?
C91 C90 C88 111(3) . . ?
C89 C90 C03L 108.5(15) . . ?
C89 C90 C88 110(3) . . ?
C89 C90 C91 105(3) . . ?
C04E C053 C42 108.8(10) . . ?
C04E C053 C63 107.7(12) . . ?
C04E C053 C64 106.0(14) . . ?
C42 C053 C63 110.1(15) . . ?
C41 C053 C04E 112.8(11) . . ?
C41 C053 C42 104.3(17) . . ?
C41 C053 C63 113.1(16) . . ?
C62 C053 C04E 108.6(15) . . ?
C62 C053 C64 95(3) . . ?
C62 C053 C38 126(2) . . ?
C38 C053 C04E 112.0(13) . . ?
C38 C053 C64 105(3) . . ?
C049 C054 C04Y 121.9(9) . . ?
C049 C054 H054 119.0 . . ?
C04Y C054 H054 119.0 . . ?
C101 C46 H46A 109.5 . . ?
C101 C46 H46B 109.5 . . ?
C101 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C101 C55 H55A 109.5 . . ?
C101 C55 H55B 109.5 . . ?
C101 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C045 C057 C04Z 119.3(10) . . ?
O04O C057 C045 122.8(8) . . ?
O04O C057 C04Z 117.9(10) . . ?
C04U C058 H05G 109.5 . . ?
C04U C058 H05H 109.5 . . ?
C04U C058 H05I 109.5 . . ?
H05G C058 H05H 109.5 . . ?
H05G C058 H05I 109.5 . . ?
H05H C058 H05I 109.5 . . ?
C03W C059 H05A 109.5 . . ?
C03W C059 H05B 109.5 . . ?
C03W C059 H05C 109.5 . . ?
H05A C059 H05B 109.5 . . ?
H05A C059 H05C 109.5 . . ?
H05B C059 H05C 109.5 . . ?
N02Z C05A H05J 108.9 . . ?
N02Z C05A H05K 108.9 . . ?
H05J C05A H05K 107.8 . . ?
C061 C05A N02Z 113.2(8) . . ?
C061 C05A H05J 108.9 . . ?
C061 C05A H05K 108.9 . . ?
C04I C05B C81 108.3(10) . . ?
C04I C05B C34 101.8(18) . . ?
C78 C05B C04I 108.9(10) . . ?
C78 C05B C81 105.2(14) . . ?
C80 C05B C04I 112.4(10) . . ?
C80 C05B C78 117.4(14) . . ?
C80 C05B C81 104.1(13) . . ?
C52 C05B C04I 108.8(19) . . ?
C52 C05B C48 115(3) . . ?
C52 C05B C34 115(3) . . ?
C48 C05B C04I 118.1(16) . . ?
C48 C05B C34 97(3) . . ?
C19 C05C C04L 112.0(8) . . ?
C19 C05C C17 111.5(11) . . ?
C19 C05C C18 106.2(11) . . ?
C17 C05C C04L 111.4(8) . . ?
C18 C05C C04L 107.8(8) . . ?
C18 C05C C17 107.6(11) . . ?
C04P C05D H05L 109.5 . . ?
C04P C05D H05M 109.5 . . ?
C04P C05D H05N 109.5 . . ?
H05L C05D H05M 109.5 . . ?
H05L C05D H05N 109.5 . . ?
H05M C05D H05N 109.5 . . ?
C04Q C05E H05D 109.5 . . ?
C04Q C05E H05E 109.5 . . ?
C04Q C05E H05F 109.5 . . ?
H05D C05E H05E 109.5 . . ?
H05D C05E H05F 109.5 . . ?
H05E C05E H05F 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C24 C50 H50A 109.5 . . ?
C24 C50 H50B 109.5 . . ?
C24 C50 H50C 109.5 . . ?
C03W C51 H51A 109.5 . . ?
C03W C51 H51B 109.5 . . ?
C03W C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C97 C92 H92A 109.5 . . ?
C97 C92 H92B 109.5 . . ?
C97 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C101 C37 H37A 109.5 . . ?
C101 C37 H37B 109.5 . . ?
C101 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C7 C102 H10A 109.5 . . ?
C7 C102 H10B 109.5 . . ?
C7 C102 H10C 109.5 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
C7 C3 H3A 109.5 . . ?
C7 C3 H3B 109.5 . . ?
C7 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C86 C15 H15A 109.5 . . ?
C86 C15 H15B 109.5 . . ?
C86 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H05O C05N H05P 109.5 . . ?
H05O C05N H05Q 109.5 . . ?
H05P C05N H05Q 109.5 . . ?
C31 C05N H05O 109.5 . . ?
C31 C05N H05P 109.5 . . ?
C31 C05N H05Q 109.5 . . ?
C97 C94 H94A 109.5 . . ?
C97 C94 H94B 109.5 . . ?
C97 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
C7 C5 H5A 109.5 . . ?
C7 C5 H5B 109.5 . . ?
C7 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C44 C05Q C04R 111.5(10) . . ?
C43 C05Q C04R 109.2(10) . . ?
C43 C05Q C44 108.8(14) . . ?
C43 C05Q C45 107.3(14) . . ?
C45 C05Q C04R 109.1(13) . . ?
C45 C05Q C44 110.9(12) . . ?
C04N C59 H59A 109.5 . . ?
C04N C59 H59B 109.5 . . ?
C04N C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C04M C74 H74A 109.5 . . ?
C04M C74 H74B 109.5 . . ?
C04M C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C03W C49 H49A 109.5 . . ?
C03W C49 H49B 109.5 . . ?
C03W C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C04D C68 H68A 109.5 . . ?
C04D C68 H68B 109.5 . . ?
C04D C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C90 C87 H87A 109.5 . . ?
C90 C87 H87B 109.5 . . ?
C90 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C04Q C40 H40A 109.5 . . ?
C04Q C40 H40B 109.5 . . ?
C04Q C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C86 C16 H16A 109.5 . . ?
C86 C16 H16B 109.5 . . ?
C86 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C053 C42 H42A 109.5 . . ?
C053 C42 H42B 109.5 . . ?
C053 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C04Q C30 H30A 109.5 . . ?
C04Q C30 H30B 109.5 . . ?
C04Q C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C05A C061 H06A 109.5 . . ?
C05A C061 H06B 109.5 . . ?
C05A C061 H06C 109.5 . . ?
H06A C061 H06B 109.5 . . ?
H06A C061 H06C 109.5 . . ?
H06B C061 H06C 109.5 . . ?
C04Y C28 C12 110(3) . . ?
C04Y C28 C11 95.7(19) . . ?
C04Y C28 C65 110.2(14) . . ?
C04Y C28 C66 109.4(12) . . ?
C12 C28 C11 112(3) . . ?
C13 C28 C04Y 115.5(18) . . ?
C13 C28 C12 126(3) . . ?
C13 C28 C11 91(3) . . ?
C67 C28 C04Y 111.4(15) . . ?
C67 C28 C65 106.8(18) . . ?
C67 C28 C66 115.0(17) . . ?
C66 C28 C65 103.7(18) . . ?
C04D C69 H69A 109.5 . . ?
C04D C69 H69B 109.5 . . ?
C04D C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N7 C24 H24A 108.6 . . ?
N7 C24 H24B 108.6 . . ?
C50 C24 N7 114.5(14) . . ?
C50 C24 H24A 108.6 . . ?
C50 C24 H24B 108.6 . . ?
H24A C24 H24B 107.6 . . ?
C03G C73 H73A 109.5 . . ?
C03G C73 H73B 109.5 . . ?
C03G C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C05C C19 H19A 109.5 . . ?
C05C C19 H19B 109.5 . . ?
C05C C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C04D C70 H70A 109.5 . . ?
C04D C70 H70B 109.5 . . ?
C04D C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
N7 C57 H57A 108.0 . . ?
N7 C57 H57B 108.0 . . ?
N7 C57 C23 117.2(16) . . ?
H57A C57 H57B 107.2 . . ?
C23 C57 H57A 108.0 . . ?
C23 C57 H57B 108.0 . . ?
C05Q C44 H44A 109.5 . . ?
C05Q C44 H44B 109.5 . . ?
C05Q C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C03G C71 H71A 109.5 . . ?
C03G C71 H71B 109.5 . . ?
C03G C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C04N C21 H21A 109.5 . . ?
C04N C21 H21B 109.5 . . ?
C04N C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C90 C82 H82A 109.5 . . ?
C90 C82 H82B 109.5 . . ?
C90 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C03G C72 H72A 109.5 . . ?
C03G C72 H72B 109.5 . . ?
C03G C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C97 C39 H39A 109.5 . . ?
C97 C39 H39B 109.5 . . ?
C97 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C05C C17 H17A 109.5 . . ?
C05C C17 H17B 109.5 . . ?
C05C C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C04M C76 H76A 109.5 . . ?
C04M C76 H76B 109.5 . . ?
C04M C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C86 C83 H83A 109.5 . . ?
C86 C83 H83B 109.5 . . ?
C86 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C05Q C43 H43A 109.5 . . ?
C05Q C43 H43B 109.5 . . ?
C05Q C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C05C C18 H18A 109.5 . . ?
C05C C18 H18B 109.5 . . ?
C05C C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C05B C78 H78A 109.5 . . ?
C05B C78 H78B 109.5 . . ?
C05B C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C28 C12 H12A 109.5 . . ?
C28 C12 H12B 109.5 . . ?
C28 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N7 C58 H58A 112.7 . . ?
N7 C58 H58B 112.7 . . ?
H58A C58 H58B 110.2 . . ?
C25 C58 N7 94.9(17) . . ?
C25 C58 H58A 112.7 . . ?
C25 C58 H58B 112.7 . . ?
C04N C61 H61A 109.5 . . ?
C04N C61 H61B 109.5 . . ?
C04N C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C05B C80 H80A 109.5 . . ?
C05B C80 H80B 109.5 . . ?
C05B C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C04M C75 H75A 109.5 . . ?
C04M C75 H75B 109.5 . . ?
C04M C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C05B C81 H81A 109.5 . . ?
C05B C81 H81B 109.5 . . ?
C05B C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C05Q C45 H45A 109.5 . . ?
C05Q C45 H45B 109.5 . . ?
C05Q C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C053 C41 H41A 109.5 . . ?
C053 C41 H41B 109.5 . . ?
C053 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C90 C54 H54A 109.5 . . ?
C90 C54 H54B 109.5 . . ?
C90 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C053 C63 H63A 108.4 . . ?
C053 C63 H63B 109.3 . . ?
C053 C63 H63C 110.7 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.4 . . ?
H63B C63 H63C 109.5 . . ?
C28 C13 H13A 111.1 . . ?
C28 C13 H13B 109.0 . . ?
C28 C13 H13C 108.4 . . ?
H13A C13 H13B 109.4 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C28 C11 H11A 110.4 . . ?
C28 C11 H11B 108.7 . . ?
C28 C11 H11C 109.2 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C47 C33 H33A 109.2 . . ?
C47 C33 H33B 109.3 . . ?
C47 C33 H33C 109.9 . . ?
C57 C23 H23A 109.2 . . ?
C57 C23 H23B 111.3 . . ?
C57 C23 H23C 107.9 . . ?
H23A C23 H23B 109.4 . . ?
H23A C23 H23C 109.4 . . ?
H23B C23 H23C 109.5 . . ?
C58 C25 H25A 109.5 . . ?
C58 C25 H25B 109.5 . . ?
C58 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N50 C31 C05N 173(4) . . ?
N4 C47 C33 158(3) . . ?
C053 C64 H64A 109.4 . . ?
C053 C64 H64B 108.8 . . ?
C053 C64 H64C 110.3 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C053 C62 H62A 110.1 . . ?
C053 C62 H62B 109.1 . . ?
C053 C62 H62C 109.3 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.4 . . ?
C053 C38 H38A 107.8 . . ?
C053 C38 H38B 107.8 . . ?
C053 C38 H38C 112.7 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C04N C22 H22A 109.5 . . ?
C04N C22 H22B 109.5 . . ?
C04N C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C04N C20 H20A 109.5 . . ?
C04N C20 H20B 109.5 . . ?
C04N C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C04N C60 H60A 109.5 . . ?
C04N C60 H60B 109.5 . . ?
C04N C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C28 C67 H67A 109.5 . . ?
C28 C67 H67B 109.5 . . ?
C28 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C28 C65 H65A 109.5 . . ?
C28 C65 H65B 109.5 . . ?
C28 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C28 C66 H66A 109.5 . . ?
C28 C66 H66B 109.5 . . ?
C28 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C04D C9 H9A 109.5 . . ?
C04D C9 H9B 109.5 . . ?
C04D C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C04D C10 H10D 109.5 . . ?
C04D C10 H10E 109.5 . . ?
C04D C10 H10F 109.5 . . ?
H10D C10 H10E 109.5 . . ?
H10D C10 H10F 109.5 . . ?
H10E C10 H10F 109.5 . . ?
C04D C8 H8A 109.5 . . ?
C04D C8 H8B 109.5 . . ?
C04D C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C03G C53 H53A 109.5 . . ?
C03G C53 H53B 109.5 . . ?
C03G C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C03G C29 H29A 109.5 . . ?
C03G C29 H29B 109.5 . . ?
C03G C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C03G C32 H32A 109.5 . . ?
C03G C32 H32B 109.5 . . ?
C03G C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C04M C27 H27A 109.5 . . ?
C04M C27 H27B 109.5 . . ?
C04M C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C04M C36 H36A 109.5 . . ?
C04M C36 H36B 109.5 . . ?
C04M C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C04M C26 H26A 109.5 . . ?
C04M C26 H26B 109.5 . . ?
C04M C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C05B C52 H52A 109.5 . . ?
C05B C52 H52B 109.5 . . ?
C05B C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C05B C48 H48A 109.5 . . ?
C05B C48 H48B 109.5 . . ?
C05B C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C05B C34 H34A 109.5 . . ?
C05B C34 H34B 109.5 . . ?
C05B C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O012 C77 C033 123.7(6) . . ?
O012 C77 C03Q 121.2(6) . . ?
C03Q C77 C033 115.1(6) . . ?
C86 C14 H14A 109.5 . . ?
C86 C14 H14B 109.5 . . ?
C86 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C86 C85 H85A 109.5 . . ?
C86 C85 H85B 109.5 . . ?
C86 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C86 C84 H84A 109.5 . . ?
C86 C84 H84B 109.5 . . ?
C86 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C88 H88A 109.5 . . ?
C90 C88 H88B 109.5 . . ?
C90 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C90 C91 H91A 109.5 . . ?
C90 C91 H91B 109.5 . . ?
C90 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C90 C89 H89A 109.5 . . ?
C90 C89 H89B 109.5 . . ?
C90 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C97 C95 H95A 109.5 . . ?
C97 C95 H95B 109.5 . . ?
C97 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C97 C96 H96A 109.5 . . ?
C97 C96 H96B 109.5 . . ?
C97 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C97 C93 H93A 109.5 . . ?
C97 C93 H93B 109.5 . . ?
C97 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C101 C98 H98A 109.5 . . ?
C101 C98 H98B 109.5 . . ?
C101 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C101 C99 H99A 109.5 . . ?
C101 C99 H99B 109.5 . . ?
C101 C99 H99C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C101 C100 H10G 109.5 . . ?
C101 C100 H10H 109.5 . . ?
C101 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C7 C56 H56A 109.5 . . ?
C7 C56 H56B 109.5 . . ?
C7 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C7 C4 H4A 109.5 . . ?
C7 C4 H4B 109.5 . . ?
C7 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C7 C6 H6A 109.5 . . ?
C7 C6 H6B 109.5 . . ?
C7 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 S00A C022 C01K -175.0(4) . . . . ?
Ag1 S00A C022 C039 3.4(5) . . . . ?
Ag1 S00A C038 C02C 24.9(5) . . . . ?
Ag1 S00A C038 C02J -153.6(4) . . . . ?
Ag1 S00F C02B C01J 2.8(6) . . . . ?
Ag1 S00F C02B C03A -176.2(5) . . . . ?
Ag1 S00F C02I C01E -6.4(5) . . . . ?
Ag1 S00F C02I C043 172.1(5) . . . . ?
Ag1 O00W C039 C022 -1.8(7) . . . . ?
Ag1 O00W C039 C03K 179.6(4) . . . . ?
Ag1 O00X C01J C02B -2.4(7) . . . . ?
Ag1 O00X C01J C02E 177.0(4) . . . . ?
Ag1 O011 C01E C02F -167.0(5) . . . . ?
Ag1 O011 C01E C02I 13.6(8) . . . . ?
Ag1 O013 C02C C038 -30.9(7) . . . . ?
Ag1 O013 C02C C03F 149.3(5) . . . . ?
Ag3 S00G C02Q C01W 163.6(5) . . . . ?
Ag3 S00G C02Q C03J -17.4(5) . . . . ?
Ag3 S00G C03O C01I -1.0(5) . . . . ?
Ag3 S00G C03O C04B 179.5(5) . . . . ?
Ag3 S00H C01O C01M -154.0(5) . . . . ?
Ag3 S00H C01O C02Y 22.7(5) . . . . ?
Ag3 S00H C03N C020 4.7(6) . . . . ?
Ag3 S00H C03N C03Y 178.7(5) . . . . ?
Ag3 O00Q C01I C01U 178.2(4) . . . . ?
Ag3 O00Q C01I C03O -0.7(7) . . . . ?
Ag3 O00S C020 C01G -178.1(4) . . . . ?
Ag3 O00S C020 C03N 0.9(7) . . . . ?
Ag3 O017 C03J C02Q 15.1(8) . . . . ?
Ag3 O017 C03J C03X -164.5(5) . . . . ?
Ag3 O01C C02Y C01O -33.4(8) . . . . ?
Ag3 O01C C02Y C046 146.2(6) . . . . ?
Ag6 S00C C01T C021 172.0(5) . . . . ?
Ag6 S00C C01T C03H -3.6(5) . . . . ?
Ag6 S00C C02N C02P -161.3(5) . . . . ?
Ag6 S00C C02N C03S 13.8(6) . . . . ?
Ag6 S00J C01L C01Q -177.4(4) . . . . ?
Ag6 S00J C01L C028 1.1(5) . . . . ?
Ag6 S00J C037 C02L -17.0(5) . . . . ?
Ag6 S00J C037 C044 164.8(5) . . . . ?
Ag6 O00R C028 C01L -5.4(7) . . . . ?
Ag6 O00R C028 C01Y 177.1(4) . . . . ?
Ag6 O010 C03H C01T 8.3(7) . . . . ?
Ag6 O010 C03H C027 -172.0(5) . . . . ?
Ag6 O014 C02L C030 -163.6(5) . . . . ?
Ag6 O014 C02L C037 15.9(8) . . . . ?
Ag6 O018 C03S C02N -29.6(8) . . . . ?
Ag6 O018 C03S C03V 151.0(6) . . . . ?
Zr1 S00D C01G C020 4.9(5) . . . . ?
Zr1 S00D C01G C02H -177.3(6) . . . . ?
Zr1 S00D C02E C01J -8.4(5) . . . . ?
Zr1 S00D C02E C02M 176.5(5) . . . . ?
Zr1 S00E C01U C01I -7.7(5) . . . . ?
Zr1 S00E C01U C032 177.9(5) . . . . ?
Zr1 S00E C03K C02G 178.5(5) . . . . ?
Zr1 S00E C03K C039 3.0(5) . . . . ?
Zr1 O00Q C01I C01U 5.0(8) . . . . ?
Zr1 O00Q C01I C03O -173.9(4) . . . . ?
Zr1 O00S C020 C01G -2.2(9) . . . . ?
Zr1 O00S C020 C03N 176.9(4) . . . . ?
Zr1 O00T C03E O01B 174.7(5) . . . . ?
Zr1 O00T C03E C02V -5.0(10) . . . . ?
Zr1 O00W C039 C022 176.5(4) . . . . ?
Zr1 O00W C039 C03K -2.2(9) . . . . ?
Zr1 O00X C01J C02B -175.3(4) . . . . ?
Zr1 O00X C01J C02E 4.1(8) . . . . ?
Zr1 O00Y C01Z C02V -1.4(10) . . . . ?
Zr1 O00Y C01Z C048 179.5(5) . . . . ?
Ag7 S00A C022 C01K 53.5(5) . . . . ?
Ag7 S00A C022 C039 -128.1(4) . . . . ?
Ag7 S00A C038 C02C 165.6(4) . . . . ?
Ag7 S00A C038 C02J -12.8(6) . . . . ?
Ag7 S00B C01F C01D 155.7(4) . . . . ?
Ag7 S00B C01F C02U -24.6(6) . . . . ?
Ag7 S00B C01Y C01S 32.2(5) . . . . ?
Ag7 S00B C01Y C028 -148.4(4) . . . . ?
Ag7 O01A C040 O01H -3.5(8) . . . . ?
Ag7 O01A C040 C045 176.0(7) . . . . ?
Ag7 O01H C040 O01A 3.9(9) . . . . ?
Ag7 O01H C040 C045 -175.7(6) . . . . ?
Ag5 S00I C01N C01D -1.8(6) . . . . ?
Ag5 S00I C01N C01R 176.5(5) . . . . ?
Ag5 S00I C02A C01V 17.1(5) . . . . ?
Ag5 S00I C02A C023 -160.1(5) . . . . ?
Ag5 S00P C033 C03Z -177.1(6) . . . . ?
Ag5 S00P C033 C77 -0.1(6) . . . . ?
Ag5 S00P C049 C03M -9.5(7) . . . . ?
Ag5 S00P C049 C054 170.0(7) . . . . ?
Ag5 O012 C77 C033 -2.4(8) . . . . ?
Ag5 O012 C77 C03Q 177.1(5) . . . . ?
Ag5 O015 C01V C01X 153.4(5) . . . . ?
Ag5 O015 C01V C02A -28.1(8) . . . . ?
Ag5 O016 C03M C034 -164.4(5) . . . . ?
Ag5 O016 C03M C049 16.9(9) . . . . ?
Zr2 S00B C01F C01D 6.6(5) . . . . ?
Zr2 S00B C01F C02U -173.7(5) . . . . ?
Zr2 S00B C01Y C01S 177.7(5) . . . . ?
Zr2 S00B C01Y C028 -2.9(4) . . . . ?
Zr2 S00L C027 C02O -170.9(5) . . . . ?
Zr2 S00L C027 C03H 11.4(5) . . . . ?
Zr2 S00L C03Q C04J -179.3(6) . . . . ?
Zr2 S00L C03Q C77 -1.6(6) . . . . ?
Zr2 O00R C028 C01L -171.8(4) . . . . ?
Zr2 O00R C028 C01Y 10.7(8) . . . . ?
Zr2 O00U C01P C02S -21.7(9) . . . . ?
Zr2 O00U C01P C03D 159.4(5) . . . . ?
Zr2 O00V C01D C01F -9.6(9) . . . . ?
Zr2 O00V C01D C01N 171.5(4) . . . . ?
Zr2 O00Z C03R O019 165.6(5) . . . . ?
Zr2 O00Z C03R C02S -17.7(9) . . . . ?
Zr2 O010 C03H C01T 170.6(4) . . . . ?
Zr2 O010 C03H C027 -9.8(9) . . . . ?
Zr2 O012 C77 C033 176.7(5) . . . . ?
Zr2 O012 C77 C03Q -3.8(9) . . . . ?
Ag4 S00M C01X C01V -27.1(6) . . . . ?
Ag4 S00M C01X C02T 147.4(5) . . . . ?
Ag4 S00M C030 C02L 28.1(5) . . . . ?
Ag4 S00M C030 C03U -148.3(5) . . . . ?
Ag4 S00O C034 C03M 26.0(6) . . . . ?
Ag4 S00O C034 C04K -157.2(6) . . . . ?
Ag4 S00O C03V C03I 152.8(5) . . . . ?
Ag4 S00O C03V C03S -27.8(6) . . . . ?
Ag2 S00K C03F C02C -33.0(5) . . . . ?
Ag2 S00K C03F C02X 140.3(5) . . . . ?
Ag2 S00K C03X C036 -147.9(5) . . . . ?
Ag2 S00K C03X C03J 28.1(6) . . . . ?
Ag2 S00N C02F C01E 21.0(6) . . . . ?
Ag2 S00N C02F C03T -158.2(5) . . . . ?
Ag2 S00N C046 C02W 141.5(5) . . . . ?
Ag2 S00N C046 C02Y -38.0(6) . . . . ?
S00A C022 C039 O00W -1.3(8) . . . . ?
S00A C022 C039 C03K 177.5(4) . . . . ?
S00B C01F C02U C031 -178.5(5) . . . . ?
S00B C01Y C028 O00R -2.1(7) . . . . ?
S00B C01Y C028 C01L -179.8(4) . . . . ?
S00C C01T C021 C026 -176.4(6) . . . . ?
S00C C01T C03H O010 -2.9(9) . . . . ?
S00C C01T C03H C027 177.4(5) . . . . ?
S00C C02N C02P C03C 175.4(6) . . . . ?
S00C C02N C03S O018 9.3(9) . . . . ?
S00C C02N C03S C03V -171.2(5) . . . . ?
S00D C01G C020 O00S -3.4(8) . . . . ?
S00D C01G C020 C03N 177.5(5) . . . . ?
S00D C01G C02H C04E -178.9(7) . . . . ?
S00D C02E C02M C03B 175.4(6) . . . . ?
S00E C01U C032 C04L 175.8(5) . . . . ?
S00F C02B C03A C03B -179.3(6) . . . . ?
S00F C02I C043 C03P 179.3(6) . . . . ?
S00G C02Q C03J O017 2.8(9) . . . . ?
S00G C02Q C03J C03X -177.5(5) . . . . ?
S00G C03O C04B C04L 178.3(6) . . . . ?
S00H C01O C02Y O01C 5.3(9) . . . . ?
S00H C01O C02Y C046 -174.3(5) . . . . ?
S00H C03N C03Y C04E -174.5(7) . . . . ?
S00I C01N C01R C031 178.0(6) . . . . ?
S00J C01L C01Q C029 -179.0(5) . . . . ?
S00J C01L C028 O00R 3.0(8) . . . . ?
S00J C01L C028 C01Y -179.3(4) . . . . ?
S00J C037 C044 C04I 176.9(6) . . . . ?
S00L C027 C02O C026 -173.7(5) . . . . ?
S00L C027 C03H O010 -5.6(8) . . . . ?
S00L C027 C03H C01T 174.1(4) . . . . ?
S00L C03Q C04J C04R 176.0(7) . . . . ?
S00L C03Q C77 O012 3.3(9) . . . . ?
S00L C03Q C77 C033 -177.2(5) . . . . ?
S00M C01X C02T C02K -175.1(6) . . . . ?
S00M C030 C03U C04I 176.4(6) . . . . ?
S00N C02F C03T C03P 178.4(6) . . . . ?
S00O C034 C03M O016 1.7(10) . . . . ?
S00O C034 C03M C049 -179.6(5) . . . . ?
S00O C034 C04K C04Y -176.8(7) . . . . ?
S00P C033 C03Z C04R 179.7(8) . . . . ?
S00P C033 C77 O012 1.7(10) . . . . ?
S00P C033 C77 C03Q -177.8(5) . . . . ?
S00P C049 C054 C04Y 178.0(8) . . . . ?
O00Q C01I C01U S00E 4.8(7) . . . . ?
O00Q C01I C01U C032 179.0(5) . . . . ?
O00Q C01I C03O S00G 1.2(8) . . . . ?
O00Q C01I C03O C04B -179.3(6) . . . . ?
O00S C020 C03N S00H -4.2(9) . . . . ?
O00S C020 C03N C03Y -178.0(6) . . . . ?
O00U C01P C02S C03R 3.6(10) . . . . ?
O00U C01P C02S C04A -178.7(6) . . . . ?
O00U C01P C03D C04H 179.7(7) . . . . ?
O00V C01D C01F S00B -2.0(8) . . . . ?
O00V C01D C01F C02U 178.4(6) . . . . ?
O00V C01D C01N S00I 1.0(9) . . . . ?
O00V C01D C01N C01R -177.2(6) . . . . ?
O00W C039 C03K S00E -1.8(8) . . . . ?
O00W C039 C03K C02G -177.2(6) . . . . ?
O00X C01J C02B S00F -0.5(9) . . . . ?
O00X C01J C02B C03A 178.4(6) . . . . ?
O00X C01J C02E S00D 5.6(8) . . . . ?
O00X C01J C02E C02M -179.5(6) . . . . ?
O00Y C01Z C02V C03E 1.2(10) . . . . ?
O00Y C01Z C02V C04G 179.5(7) . . . . ?
O00Y C01Z C048 C04X 179.0(8) . . . . ?
O011 C01E C02F S00N 4.9(8) . . . . ?
O011 C01E C02F C03T -176.0(6) . . . . ?
O011 C01E C02I S00F -4.1(9) . . . . ?
O011 C01E C02I C043 177.4(6) . . . . ?
O013 C02C C038 S00A 3.0(7) . . . . ?
O013 C02C C038 C02J -178.5(6) . . . . ?
O013 C02C C03F S00K -9.6(9) . . . . ?
O013 C02C C03F C02X 177.3(6) . . . . ?
O014 C02L C030 S00M 4.8(9) . . . . ?
O014 C02L C030 C03U -178.9(6) . . . . ?
O014 C02L C037 S00J 1.3(9) . . . . ?
O014 C02L C037 C044 179.5(6) . . . . ?
O015 C01V C01X S00M -9.6(9) . . . . ?
O015 C01V C01X C02T 176.2(6) . . . . ?
O015 C01V C02A S00I 6.2(9) . . . . ?
O015 C01V C02A C023 -176.7(6) . . . . ?
O016 C03M C049 S00P -4.3(10) . . . . ?
O016 C03M C049 C054 176.2(8) . . . . ?
O017 C03J C03X S00K 3.9(9) . . . . ?
O017 C03J C03X C036 179.8(6) . . . . ?
O018 C03S C03V S00O -4.3(10) . . . . ?
O018 C03S C03V C03I 175.0(7) . . . . ?
O01A C040 C045 C04F -3.6(12) . . . . ?
O01A C040 C045 C057 178.7(9) . . . . ?
O01C C02Y C046 S00N -3.1(10) . . . . ?
O01C C02Y C046 C02W 177.4(7) . . . . ?
C01D C01F C02U C031 1.2(10) . . . . ?
C01D C01N C01R C031 -3.8(11) . . . . ?
C01E C02F C03T C03P -0.8(11) . . . . ?
C01E C02I C043 C03P -2.1(10) . . . . ?
C01F S00B C01Y C01S -84.8(5) . . . . ?
C01F S00B C01Y C028 94.5(5) . . . . ?
C01F C01D C01N S00I -178.0(5) . . . . ?
C01F C01D C01N C01R 3.9(9) . . . . ?
C01F C02U C031 C01R -0.7(11) . . . . ?
C01F C02U C031 C04D -178.8(7) . . . . ?
C01G S00D C02E C01J 90.3(5) . . . . ?
C01G S00D C02E C02M -84.8(6) . . . . ?
C01G C020 C03N S00H 174.9(5) . . . . ?
C01G C020 C03N C03Y 1.1(9) . . . . ?
C01G C02H C04E C03Y 1.9(13) . . . . ?
C01G C02H C04E C053 -179.5(9) . . . . ?
O01H C040 C045 C04F 176.0(8) . . . . ?
O01H C040 C045 C057 -1.8(12) . . . . ?
C01I C01U C032 C04L 1.7(10) . . . . ?
C01I C03O C04B C04L -1.2(11) . . . . ?
C01J C02B C03A C03B 1.7(12) . . . . ?
C01J C02E C02M C03B 0.5(11) . . . . ?
C01K C022 C039 O00W 177.1(6) . . . . ?
C01K C022 C039 C03K -4.2(8) . . . . ?
C01K C02R C97 C92 -174.9(9) . . . . ?
C01K C02R C97 C94 -56.0(11) . . . . ?
C01K C02R C97 C39 62.2(12) . . . . ?
C01K C02R C97 C95 21(2) . . . . ?
C01K C02R C97 C96 138(2) . . . . ?
C01K C02R C97 C93 -100(2) . . . . ?
C01L S00J C037 C02L 88.7(5) . . . . ?
C01L S00J C037 C044 -89.5(6) . . . . ?
C01L C01Q C029 C01S -2.6(9) . . . . ?
C01L C01Q C029 C03W 176.4(6) . . . . ?
C01M C01O C02Y O01C -178.1(6) . . . . ?
C01M C01O C02Y C046 2.3(10) . . . . ?
C01M C025 C101 C46 -51.0(11) . . . . ?
C01M C025 C101 C55 68.2(12) . . . . ?
C01M C025 C101 C37 -171.7(10) . . . . ?
C01M C025 C101 C98 93.8(17) . . . . ?
C01M C025 C101 C99 -139.2(17) . . . . ?
C01M C025 C101 C100 -12.5(17) . . . . ?
C01M C025 C02W C046 2.4(10) . . . . ?
C01N S00I C02A C01V -90.4(5) . . . . ?
C01N S00I C02A C023 92.4(5) . . . . ?
C01N C01D C01F S00B 177.0(4) . . . . ?
C01N C01D C01F C02U -2.7(9) . . . . ?
C01N C01R C031 C02U 2.0(11) . . . . ?
C01N C01R C031 C04D -180.0(8) . . . . ?
C01O S00H C03N C020 108.3(5) . . . . ?
C01O S00H C03N C03Y -77.8(6) . . . . ?
C01O C01M C025 C101 179.2(6) . . . . ?
C01O C01M C025 C02W -3.1(9) . . . . ?
C01O C02Y C046 S00N 176.5(5) . . . . ?
C01O C02Y C046 C02W -3.0(10) . . . . ?
C01P C02S C03R O00Z 14.7(10) . . . . ?
C01P C02S C03R O019 -168.6(7) . . . . ?
C01P C02S C04A C04S -1.3(11) . . . . ?
C01P C03D C04H C04S -0.7(12) . . . . ?
C01Q C01L C028 O00R -178.7(5) . . . . ?
C01Q C01L C028 C01Y -0.9(8) . . . . ?
C01Q C029 C03W C059 121.5(8) . . . . ?
C01Q C029 C03W C51 6.0(11) . . . . ?
C01Q C029 C03W C49 -115.0(10) . . . . ?
C01R C031 C04D C68 41.3(15) . . . . ?
C01R C031 C04D C69 171.9(13) . . . . ?
C01R C031 C04D C70 -73.6(12) . . . . ?
C01R C031 C04D C9 -125(2) . . . . ?
C01R C031 C04D C10 9(2) . . . . ?
C01R C031 C04D C8 122.7(16) . . . . ?
C01S C01Y C028 O00R 177.3(5) . . . . ?
C01S C01Y C028 C01L -0.5(8) . . . . ?
C01S C029 C03W C059 -59.7(10) . . . . ?
C01S C029 C03W C51 -175.1(8) . . . . ?
C01S C029 C03W C49 63.8(11) . . . . ?
C01T S00C C02N C02P 93.7(6) . . . . ?
C01T S00C C02N C03S -91.2(6) . . . . ?
C01T C021 C026 C02O 0.7(10) . . . . ?
C01T C021 C026 C86 178.0(7) . . . . ?
C01U S00E C03K C02G 81.3(5) . . . . ?
C01U S00E C03K C039 -94.3(5) . . . . ?
C01U C01I C03O S00G -177.7(4) . . . . ?
C01U C01I C03O C04B 1.7(8) . . . . ?
C01U C032 C04L C04B -1.0(10) . . . . ?
C01U C032 C04L C05C 177.8(7) . . . . ?
C01V C01X C02T C02K -0.6(11) . . . . ?
C01W C024 C036 C03X -0.4(10) . . . . ?
C01W C024 C7 C102 59.0(13) . . . . ?
C01W C024 C7 C3 178.2(10) . . . . ?
C01W C024 C7 C5 -65.5(12) . . . . ?
C01W C024 C7 C56 142.5(17) . . . . ?
C01W C024 C7 C4 -95.7(16) . . . . ?
C01W C024 C7 C6 23.0(18) . . . . ?
C01W C02Q C03J O017 -178.3(6) . . . . ?
C01W C02Q C03J C03X 1.4(9) . . . . ?
C01X S00M C030 C02L -81.9(6) . . . . ?
C01X S00M C030 C03U 101.7(6) . . . . ?
C01X C01V C02A S00I -175.3(5) . . . . ?
C01X C01V C02A C023 1.9(9) . . . . ?
C01Y S00B C01F C01D -91.1(5) . . . . ?
C01Y S00B C01F C02U 88.6(6) . . . . ?
C01Y C01S C029 C01Q 1.0(9) . . . . ?
C01Y C01S C029 C03W -177.9(6) . . . . ?
C01Z C02V C03E O00T 1.7(10) . . . . ?
C01Z C02V C03E O01B -177.9(7) . . . . ?
C01Z C02V C04G C04V 2.8(15) . . . . ?
C01Z C048 C04X C04V 0.8(18) . . . . ?
C020 C01G C02H C04E -1.3(12) . . . . ?
C020 C03N C03Y C04E -0.5(12) . . . . ?
C021 C01T C03H O010 -178.5(6) . . . . ?
C021 C01T C03H C027 1.9(9) . . . . ?
C021 C026 C02O C027 -2.3(10) . . . . ?
C021 C026 C86 C15 0.6(13) . . . . ?
C021 C026 C86 C16 -120.2(11) . . . . ?
C021 C026 C86 C83 118.8(11) . . . . ?
C021 C026 C86 C14 -173(2) . . . . ?
C021 C026 C86 C85 65(2) . . . . ?
C021 C026 C86 C84 -59(2) . . . . ?
C022 S00A C038 C02C -83.4(5) . . . . ?
C022 S00A C038 C02J 98.2(5) . . . . ?
C022 C01K C02R C02G 2.0(10) . . . . ?
C022 C01K C02R C97 -176.5(7) . . . . ?
C022 C039 C03K S00E 179.5(4) . . . . ?
C022 C039 C03K C02G 4.1(8) . . . . ?
C023 C02K C02T C01X 3.8(11) . . . . ?
C023 C02K C03G C73 -7.5(14) . . . . ?
C023 C02K C03G C71 107.2(12) . . . . ?
C023 C02K C03G C72 -128.3(12) . . . . ?
C023 C02K C03G C53 63.4(16) . . . . ?
C023 C02K C03G C29 178.5(13) . . . . ?
C023 C02K C03G C32 -65.9(17) . . . . ?
C024 C01W C02Q S00G 176.4(5) . . . . ?
C024 C01W C02Q C03J -2.6(10) . . . . ?
C024 C036 C03X S00K 175.3(5) . . . . ?
C024 C036 C03X C03J -0.7(10) . . . . ?
C025 C01M C01O S00H 177.4(5) . . . . ?
C025 C01M C01O C02Y 0.8(10) . . . . ?
C025 C02W C046 S00N -178.8(5) . . . . ?
C025 C02W C046 C02Y 0.7(10) . . . . ?
C027 S00L C03Q C04J -81.6(7) . . . . ?
C027 S00L C03Q C77 96.0(6) . . . . ?
C028 C01L C01Q C029 2.6(9) . . . . ?
C029 C01S C01Y S00B 179.8(5) . . . . ?
C029 C01S C01Y C028 0.4(9) . . . . ?
C02A S00I C01N C01D 102.9(6) . . . . ?
C02A S00I C01N C01R -78.9(6) . . . . ?
C02A C01V C01X S00M 171.9(5) . . . . ?
C02A C01V C01X C02T -2.3(9) . . . . ?
C02A C023 C02K C02T -4.2(10) . . . . ?
C02A C023 C02K C03G 177.0(7) . . . . ?
C02B S00F C02I C01E 95.9(5) . . . . ?
C02B S00F C02I C043 -85.5(6) . . . . ?
C02B C01J C02E S00D -174.9(5) . . . . ?
C02B C01J C02E C02M 0.0(9) . . . . ?
C02B C03A C03B C02M -1.1(12) . . . . ?
C02B C03A C03B C04N 178.2(9) . . . . ?
C101 C025 C02W C046 -180.0(6) . . . . ?
C02E S00D C01G C020 -93.1(5) . . . . ?
C02E S00D C01G C02H 84.6(6) . . . . ?
C02E C01J C02B S00F 180.0(5) . . . . ?
C02E C01J C02B C03A -1.1(9) . . . . ?
C02E C02M C03B C03A 0.0(12) . . . . ?
C02E C02M C03B C04N -179.3(8) . . . . ?
C02F S00N C046 C02W -108.4(6) . . . . ?
C02F S00N C046 C02Y 72.1(6) . . . . ?
C02F C01E C02I S00F 176.5(5) . . . . ?
C02F C01E C02I C043 -2.0(9) . . . . ?
C02G C02R C97 C92 6.7(13) . . . . ?
C02G C02R C97 C94 125.6(10) . . . . ?
C02G C02R C97 C39 -116.2(10) . . . . ?
C02G C02R C97 C95 -158(2) . . . . ?
C02G C02R C97 C96 -40(2) . . . . ?
C02G C02R C97 C93 82(2) . . . . ?
C02H C01G C020 O00S 178.9(6) . . . . ?
C02H C01G C020 C03N -0.2(9) . . . . ?
C02H C04E C053 C42 -53.7(17) . . . . ?
C02H C04E C053 C41 -168.9(17) . . . . ?
C02H C04E C053 C63 65.6(17) . . . . ?
C02H C04E C053 C64 136(2) . . . . ?
C02H C04E C053 C62 -122(2) . . . . ?
C02H C04E C053 C38 22(3) . . . . ?
C02I S00F C02B C01J -101.6(6) . . . . ?
C02I S00F C02B C03A 79.4(6) . . . . ?
C02I C01E C02F S00N -175.7(5) . . . . ?
C02I C01E C02F C03T 3.5(9) . . . . ?
C02J C03L C90 C87 51.2(14) . . . . ?
C02J C03L C90 C82 176.2(11) . . . . ?
C02J C03L C90 C54 -64.0(12) . . . . ?
C02J C03L C90 C88 8(3) . . . . ?
C02J C03L C90 C91 132(2) . . . . ?
C02J C03L C90 C89 -116(2) . . . . ?
C02K C023 C02A S00I 178.6(5) . . . . ?
C02K C023 C02A C01V 1.4(10) . . . . ?
C02L C030 C03U C04I 0.0(11) . . . . ?
C02L C037 C044 C04I -1.2(11) . . . . ?
C02M C03B C04N C59 177.8(13) . . . . ?
C02M C03B C04N C21 -55.5(17) . . . . ?
C02M C03B C04N C61 61.8(16) . . . . ?
C02M C03B C04N C22 136(3) . . . . ?
C02M C03B C04N C20 -109(3) . . . . ?
C02M C03B C04N C60 -1(3) . . . . ?
C02N S00C C01T C021 -82.5(5) . . . . ?
C02N S00C C01T C03H 101.8(5) . . . . ?
C02N C02P C03C C03I -3.8(11) . . . . ?
C02N C02P C03C C04Q 176.3(8) . . . . ?
C02N C03S C03V S00O 176.3(5) . . . . ?
C02N C03S C03V C03I -4.4(10) . . . . ?
C02O C026 C86 C15 177.6(9) . . . . ?
C02O C026 C86 C16 56.9(12) . . . . ?
C02O C026 C86 C83 -64.1(12) . . . . ?
C02O C026 C86 C14 4(2) . . . . ?
C02O C026 C86 C85 -118(2) . . . . ?
C02O C026 C86 C84 118(2) . . . . ?
C02O C027 C03H O010 176.8(6) . . . . ?
C02O C027 C03H C01T -3.5(9) . . . . ?
C02P C02N C03S O018 -175.7(7) . . . . ?
C02P C02N C03S C03V 3.8(10) . . . . ?
C02P C03C C03I C03V 3.1(11) . . . . ?
C02P C03C C04Q C05E -15.0(13) . . . . ?
C02P C03C C04Q C40 113.3(11) . . . . ?
C02P C03C C04Q C30 -128.3(11) . . . . ?
C02Q S00G C03O C01I -105.6(5) . . . . ?
C02Q S00G C03O C04B 74.9(6) . . . . ?
C02Q C01W C024 C036 2.0(10) . . . . ?
C02Q C01W C024 C7 -178.4(6) . . . . ?
C02Q C03J C03X S00K -175.7(5) . . . . ?
C02Q C03J C03X C036 0.1(9) . . . . ?
C02R C01K C022 S00A 179.7(5) . . . . ?
C02R C01K C022 C039 1.3(10) . . . . ?
C02R C02G C03K S00E -176.2(5) . . . . ?
C02R C02G C03K C039 -1.0(10) . . . . ?
C02S C01P C03D C04H 0.8(10) . . . . ?
C02S C04A C04S C04H 1.5(12) . . . . ?
C02T C02K C03G C73 173.8(12) . . . . ?
C02T C02K C03G C71 -71.6(13) . . . . ?
C02T C02K C03G C72 53.0(14) . . . . ?
C02T C02K C03G C53 -115.4(15) . . . . ?
C02T C02K C03G C29 -0.3(16) . . . . ?
C02T C02K C03G C32 115.3(16) . . . . ?
C02U C031 C04D C68 -140.7(12) . . . . ?
C02U C031 C04D C69 -10.1(16) . . . . ?
C02U C031 C04D C70 104.3(11) . . . . ?
C02U C031 C04D C9 53(2) . . . . ?
C02U C031 C04D C10 -173.0(19) . . . . ?
C02U C031 C04D C8 -59.4(17) . . . . ?
C02V C01Z C048 C04X -0.1(13) . . . . ?
C02V C04G C04V C04X -2(2) . . . . ?
C02W C025 C101 C46 131.4(10) . . . . ?
C02W C025 C101 C55 -109.3(12) . . . . ?
C02W C025 C101 C37 10.8(12) . . . . ?
C02W C025 C101 C98 -83.7(17) . . . . ?
C02W C025 C101 C99 43.2(18) . . . . ?
C02W C025 C101 C100 169.9(16) . . . . ?
C02X C03L C90 C87 -129.7(12) . . . . ?
C02X C03L C90 C82 -4.8(16) . . . . ?
C02X C03L C90 C54 115.0(11) . . . . ?
C02X C03L C90 C88 -173(3) . . . . ?
C02X C03L C90 C91 -49(2) . . . . ?
C02X C03L C90 C89 63(2) . . . . ?
C030 S00M C01X C01V 80.5(6) . . . . ?
C030 S00M C01X C02T -105.1(6) . . . . ?
C030 C02L C037 S00J -179.1(5) . . . . ?
C030 C02L C037 C044 -1.0(9) . . . . ?
C030 C03U C04I C044 -2.1(12) . . . . ?
C030 C03U C04I C05B 179.7(9) . . . . ?
C032 C04L C05C C19 151.5(11) . . . . ?
C032 C04L C05C C17 25.8(13) . . . . ?
C032 C04L C05C C18 -92.0(12) . . . . ?
C033 S00P C049 C03M 94.3(7) . . . . ?
C033 S00P C049 C054 -86.2(7) . . . . ?
C033 C03Z C04R C04J -3.5(15) . . . . ?
C033 C03Z C04R C05Q 175.9(10) . . . . ?
C034 S00O C03V C03I -100.0(6) . . . . ?
C034 S00O C03V C03S 79.3(6) . . . . ?
C034 C03M C049 S00P 177.0(5) . . . . ?
C034 C03M C049 C054 -2.5(11) . . . . ?
C034 C04K C04Y C054 -4.8(15) . . . . ?
C034 C04K C04Y C28 175.5(10) . . . . ?
C036 C024 C7 C102 -121.5(12) . . . . ?
C036 C024 C7 C3 -2.3(13) . . . . ?
C036 C024 C7 C5 114.1(11) . . . . ?
C036 C024 C7 C56 -37.9(19) . . . . ?
C036 C024 C7 C4 83.9(17) . . . . ?
C036 C024 C7 C6 -157.4(16) . . . . ?
C037 S00J C01L C01Q 75.9(5) . . . . ?
C037 S00J C01L C028 -105.7(5) . . . . ?
C037 C02L C030 S00M -174.7(5) . . . . ?
C037 C02L C030 C03U 1.5(9) . . . . ?
C037 C044 C04I C03U 2.7(12) . . . . ?
C037 C044 C04I C05B -179.0(9) . . . . ?
C038 S00A C022 C01K -66.2(5) . . . . ?
C038 S00A C022 C039 112.2(5) . . . . ?
C038 C02C C03F S00K 170.5(4) . . . . ?
C038 C02C C03F C02X -2.6(9) . . . . ?
C038 C02J C03L C02X -2.5(10) . . . . ?
C038 C02J C03L C90 176.5(7) . . . . ?
C03A C03B C04N C59 -1.5(18) . . . . ?
C03A C03B C04N C21 125.2(16) . . . . ?
C03A C03B C04N C61 -117.5(14) . . . . ?
C03A C03B C04N C22 -43(3) . . . . ?
C03A C03B C04N C20 72(3) . . . . ?
C03A C03B C04N C60 180(3) . . . . ?
C03C C03I C03V S00O -179.7(6) . . . . ?
C03C C03I C03V C03S 1.0(11) . . . . ?
C03D C01P C02S C03R -177.5(6) . . . . ?
C03D C01P C02S C04A 0.2(10) . . . . ?
C03D C04H C04S C04A -0.5(13) . . . . ?
C03E C02V C04G C04V -178.9(11) . . . . ?
C03F S00K C03X C036 102.6(6) . . . . ?
C03F S00K C03X C03J -81.4(6) . . . . ?
C03F C02C C038 S00A -177.1(4) . . . . ?
C03F C02C C038 C02J 1.3(8) . . . . ?
C03F C02X C03L C02J 1.3(11) . . . . ?
C03F C02X C03L C90 -177.8(8) . . . . ?
C03G C02K C02T C01X -177.4(7) . . . . ?
C03H C01T C021 C026 -0.6(10) . . . . ?
C03H C027 C02O C026 3.9(10) . . . . ?
C03I C03C C04Q C05E 165.1(9) . . . . ?
C03I C03C C04Q C40 -66.6(13) . . . . ?
C03I C03C C04Q C30 51.7(13) . . . . ?
C03K S00E C01U C01I 89.6(5) . . . . ?
C03K S00E C01U C032 -84.8(5) . . . . ?
C03K C02G C02R C01K -2.2(10) . . . . ?
C03K C02G C02R C97 176.3(7) . . . . ?
C03L C02J C038 S00A 179.6(5) . . . . ?
C03L C02J C038 C02C 1.3(9) . . . . ?
C03L C02X C03F S00K -172.0(6) . . . . ?
C03L C02X C03F C02C 1.3(11) . . . . ?
C03M C034 C04K C04Y -0.2(13) . . . . ?
C03M C049 C054 C04Y -2.5(15) . . . . ?
C03N S00H C01O C01M 100.9(5) . . . . ?
C03N S00H C01O C02Y -82.4(6) . . . . ?
C03N C03Y C04E C02H -1.0(14) . . . . ?
C03N C03Y C04E C053 -179.6(10) . . . . ?
C03O S00G C02Q C01W -91.2(5) . . . . ?
C03O S00G C02Q C03J 87.7(6) . . . . ?
C03O C01I C01U S00E -176.3(4) . . . . ?
C03O C01I C01U C032 -2.0(8) . . . . ?
C03O C04B C04L C032 0.7(11) . . . . ?
C03O C04B C04L C05C -178.1(7) . . . . ?
C03Q S00L C027 C02O 89.5(6) . . . . ?
C03Q S00L C027 C03H -88.2(5) . . . . ?
C03Q C04J C04R C03Z 3.0(14) . . . . ?
C03Q C04J C04R C05Q -176.5(10) . . . . ?
C03R C02S C04A C04S 176.5(7) . . . . ?
C03S C02N C02P C03C 0.3(11) . . . . ?
C03T C03P C043 C02I 4.9(11) . . . . ?
C03T C03P C04M C74 -53.6(17) . . . . ?
C03T C03P C04M C76 177.3(16) . . . . ?
C03T C03P C04M C75 63.8(16) . . . . ?
C03T C03P C04M C27 -141.6(16) . . . . ?
C03T C03P C04M C36 -17.1(18) . . . . ?
C03T C03P C04M C26 107.5(18) . . . . ?
C03U C04I C05B C78 -127.9(14) . . . . ?
C03U C04I C05B C80 3.9(18) . . . . ?
C03U C04I C05B C81 118.3(13) . . . . ?
C03U C04I C05B C52 61(3) . . . . ?
C03U C04I C05B C48 -166(3) . . . . ?
C03U C04I C05B C34 -61(3) . . . . ?
C03V S00O C034 C03M -84.5(6) . . . . ?
C03V S00O C034 C04K 92.2(6) . . . . ?
C03X S00K C03F C02C 75.6(6) . . . . ?
C03X S00K C03F C02X -111.1(6) . . . . ?
C03Y C04E C053 C42 124.8(14) . . . . ?
C03Y C04E C053 C41 10(2) . . . . ?
C03Y C04E C053 C63 -115.9(15) . . . . ?
C03Y C04E C053 C64 -45(3) . . . . ?
C03Y C04E C053 C62 56(3) . . . . ?
C03Y C04E C053 C38 -159(2) . . . . ?
C03Z C033 C77 O012 178.6(7) . . . . ?
C03Z C033 C77 C03Q -0.9(10) . . . . ?
C03Z C04R C05Q C44 1.4(18) . . . . ?
C03Z C04R C05Q C43 -118.8(14) . . . . ?
C03Z C04R C05Q C45 124.2(14) . . . . ?
C040 C045 C04F C050 -178.4(8) . . . . ?
C040 C045 C057 O04O -1.1(17) . . . . ?
C040 C045 C057 C04Z 178.8(9) . . . . ?
C86 C026 C02O C027 -179.5(7) . . . . ?
C043 C03P C03T C02F -3.5(11) . . . . ?
C043 C03P C04M C74 130.0(15) . . . . ?
C043 C03P C04M C76 0.9(19) . . . . ?
C043 C03P C04M C75 -112.7(16) . . . . ?
C043 C03P C04M C27 42.0(17) . . . . ?
C043 C03P C04M C36 166.4(16) . . . . ?
C043 C03P C04M C26 -68.9(19) . . . . ?
C044 C04I C05B C78 54.0(16) . . . . ?
C044 C04I C05B C80 -174.2(14) . . . . ?
C044 C04I C05B C81 -59.8(14) . . . . ?
C044 C04I C05B C52 -117(3) . . . . ?
C044 C04I C05B C48 16(3) . . . . ?
C044 C04I C05B C34 121(3) . . . . ?
C045 C04F C050 C04W 0.5(15) . . . . ?
C046 S00N C02F C01E -87.4(5) . . . . ?
C046 S00N C02F C03T 93.4(6) . . . . ?
C7 C024 C036 C03X -180.0(7) . . . . ?
C048 C01Z C02V C03E -179.7(7) . . . . ?
C048 C01Z C02V C04G -1.4(10) . . . . ?
C049 S00P C033 C03Z 76.0(7) . . . . ?
C049 S00P C033 C77 -107.0(6) . . . . ?
C04A C02S C03R O00Z -163.0(6) . . . . ?
C04A C02S C03R O019 13.7(10) . . . . ?
C04B C04L C05C C19 -29.7(14) . . . . ?
C04B C04L C05C C17 -155.4(10) . . . . ?
C04B C04L C05C C18 86.8(11) . . . . ?
C04F C045 C057 O04O -178.8(11) . . . . ?
C04F C045 C057 C04Z 1.0(15) . . . . ?
C04G C02V C03E O00T -176.4(7) . . . . ?
C04G C02V C03E O01B 4.0(12) . . . . ?
C04G C04V C04X C048 0(2) . . . . ?
C04J C03Q C77 O012 -179.1(7) . . . . ?
C04J C03Q C77 C033 0.4(10) . . . . ?
C04J C04R C05Q C44 -179.2(12) . . . . ?
C04J C04R C05Q C43 60.6(18) . . . . ?
C04J C04R C05Q C45 -56.4(15) . . . . ?
C04K C034 C03M O016 -174.9(7) . . . . ?
C04K C034 C03M C049 3.9(11) . . . . ?
C04K C04Y C054 C049 6.1(16) . . . . ?
C04K C04Y C28 C12 -148(3) . . . . ?
C04K C04Y C28 C13 2(3) . . . . ?
C04K C04Y C28 C11 95(2) . . . . ?
C04K C04Y C28 C67 70(2) . . . . ?
C04K C04Y C28 C65 -171.9(16) . . . . ?
C04K C04Y C28 C66 -59(2) . . . . ?
C04M C03P C03T C02F 180.0(7) . . . . ?
C04M C03P C043 C02I -178.6(7) . . . . ?
C04P N02Z C04U C058 58.6(11) . . . . ?
C04P N02Z C05A C061 -54.5(10) . . . . ?
C04Q C03C C03I C03V -177.0(7) . . . . ?
C04U N02Z C04P C05D 58.9(11) . . . . ?
C04U N02Z C05A C061 175.5(8) . . . . ?
C04W C04Z C057 C045 -1.4(18) . . . . ?
C04W C04Z C057 O04O 178.4(12) . . . . ?
C04Z C04W C050 C04F -0.9(18) . . . . ?
C050 C04W C04Z C057 1.4(19) . . . . ?
C054 C04Y C28 C12 32(3) . . . . ?
C054 C04Y C28 C13 -178(3) . . . . ?
C054 C04Y C28 C11 -84(2) . . . . ?
C054 C04Y C28 C67 -110.0(19) . . . . ?
C054 C04Y C28 C65 8(2) . . . . ?
C054 C04Y C28 C66 121.8(18) . . . . ?
C057 C045 C04F C050 -0.6(13) . . . . ?
C05A N02Z C04P C05D -68.3(10) . . . . ?
C05A N02Z C04U C058 -172.0(9) . . . . ?
C28 C04Y C054 C049 -174.2(11) . . . . ?
C24 N7 C57 C23 147.9(18) . . . . ?
C24 N7 C58 C25 173.6(15) . . . . ?
C57 N7 C24 C50 -67.6(16) . . . . ?
C57 N7 C58 C25 57(2) . . . . ?
C58 N7 C24 C50 165.4(12) . . . . ?
C58 N7 C57 C23 -99(2) . . . . ?
C77 C033 C03Z C04R 2.6(13) . . . . ?
C77 C03Q C04J C04R -1.5(13) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.233 0.250 -0.425 2348.4 569.5 '4 C6H16N,14 CH3CN'
2 0.316 0.750 0.509 2348.4 588.6 '4 C6H16N,14 CH3CN'
3 -0.055 0.469 0.419 10.1 0.0 ?
4 0.055 0.531 0.581 10.1 0.0 ?
5 0.130 0.557 0.034 13.7 0.0 ?
6 0.370 0.057 0.466 13.7 0.0 ?
7 0.445 0.031 0.919 10.1 0.0 ?
8 0.555 0.969 0.081 10.1 0.0 ?
9 0.630 0.943 0.534 13.7 0.0 ?
10 0.870 0.443 0.966 13.7 0.0 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.173
_oxdiff_exptl_absorpt_empirical_full_min 0.469
