#------------------------------------------------------------------------------
#$Date: 2020-04-09 00:28:06 +0300 (Thu, 09 Apr 2020) $
#$Revision: 250507 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517554.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4517554
loop_
_publ_author_name
'Elkoush, Tasneem'
'Mak, Choi L.'
'Paley, Daniel W.'
'Campbell, Michael G.'
_publ_section_title
;
 Silver(II) and Silver(III) Intermediates in Alkene Aziridination with a
 Dinuclear Silver(I) Nitrene Transfer Catalyst
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              4820
_journal_paper_doi               10.1021/acscatal.0c00065
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C39 H45 Ag N4 O4 S2, N O3, C H2 Cl2, O'
_chemical_formula_sum            'C40 H47 Ag Cl2 N5 O8 S2'
_chemical_formula_weight         968.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           29
_space_group_name_Hall           'P 2c -2ac'
_space_group_name_H-M_alt        'P c a 21'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3510 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.4684(4)
_cell_length_b                   13.4202(2)
_cell_length_c                   15.4089(2)
_cell_measurement_reflns_used    18692
_cell_measurement_temperature    99.96(14)
_cell_measurement_theta_max      72.7180
_cell_measurement_theta_min      3.9270
_cell_volume                     4232.67(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.96(14)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0549
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -104.00 -17.00   1.00    2.00    --  -37.78 -77.00   0.00   87
  2  ω   -106.00 -19.00   1.00    2.00    --  -37.78 -37.00-120.00   87
  3  ω    -99.00 -55.00   1.00    2.00    --  -37.78 138.00 110.00   44
  4  ω   -110.00 -43.00   1.00    2.00    --  -37.78-178.00   0.00   67
  5  ω    -87.00 -36.00   1.00    2.00    --  -37.78-178.00  30.00   51
  6  ω    -56.00  31.00   1.00    2.00    --  -37.78  37.00-120.00   87
  7  ω    -98.00 -43.00   1.00    2.00    --  -37.78-178.00 -60.00   55
  8  ω     58.00  92.00   1.00    2.00    --   37.78-138.00  48.00   34
  9  ω     80.00 106.00   1.00    2.00    --   37.78 178.00   0.00   26
 10  ω     41.00  70.00   1.00   10.00    --  111.00 -30.00-180.00   29
 11  ω     91.00 153.00   1.00   10.00    --  111.00  30.00  60.00   62
 12  ω     43.00  90.00   1.00   10.00    --  111.00 -30.00-150.00   47
 13  ω    102.00 174.00   1.00   10.00    --  111.00 111.00-120.00   72
 14  ω     42.00 113.00   1.00   10.00    --  111.00-111.00  60.00   71
 15  ω     93.00 120.00   1.00   10.00    --  111.00 -61.00 -90.00   27
 16  ω     93.00 124.00   1.00   10.00    --  111.00 -69.00 164.21   31
 17  ω     44.00  78.00   1.00   10.00    --  111.00 -45.00 -60.00   34
 18  ω     58.00  98.00   1.00   10.00    --  111.00 178.00  90.00   40
 19  ω     64.00 126.00   1.00   10.00    --  111.00 -45.00 120.00   62
 20  ω    121.00 177.00   1.00   10.00    --  111.00  45.00-150.00   56
 21  ω     43.00 120.00   1.00   10.00    --  111.00-131.00-135.00   77
 22  ω     59.00  89.00   1.00   10.00    --  111.00 -61.00 -90.00   30
 23  ω    100.00 130.00   1.00   10.00    --  111.00 -30.00-150.00   30
 24  ω    112.00 144.00   1.00   10.00    --  111.00  30.00  30.00   32
 25  ω     59.00  86.00   1.00   10.00    --  111.00 -94.00  60.00   27
 26  ω     58.00  90.00   1.00   10.00    --  111.00 -94.00-120.00   32
 27  ω     69.00  96.00   1.00   10.00    --  111.00-111.00 -30.00   27
 28  ω     57.00  84.00   1.00   10.00    --  111.00 -45.00  30.00   27
 29  ω     72.00  78.00   1.00   10.00    --  111.00 -94.00-180.00    6
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0133762000
_diffrn_orient_matrix_UB_12      0.1067688000
_diffrn_orient_matrix_UB_13      0.0321484000
_diffrn_orient_matrix_UB_21      -0.0740465000
_diffrn_orient_matrix_UB_22      -0.0184387000
_diffrn_orient_matrix_UB_23      -0.0083533000
_diffrn_orient_matrix_UB_31      -0.0017710000
_diffrn_orient_matrix_UB_32      -0.0380055000
_diffrn_orient_matrix_UB_33      0.0943280000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0734
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26231
_diffrn_reflns_point_group_measured_fraction_full 0.785
_diffrn_reflns_point_group_measured_fraction_max 0.771
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.923
_diffrn_reflns_theta_min         3.293
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.383
_exptl_absorpt_correction_T_max  0.960
_exptl_absorpt_correction_T_min  0.159
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       plate
_exptl_crystal_F_000             1996
_exptl_crystal_size_max          0.284
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.016
_refine_diff_density_max         0.938
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.121
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.005(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     601
_refine_ls_number_reflns         6521
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0577
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0988P)²+0.5616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1380
_reflns_Friedel_coverage         0.524
_reflns_Friedel_fraction_full    0.575
_reflns_Friedel_fraction_max     0.553
_reflns_number_gt                6093
_reflns_number_total             6521
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs0c00065_si_003.cif
_cod_data_source_block           cmpd3_revised
_cod_database_code               4517554
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         Ag2C20H20N6
_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.
;
_reflns_odcompleteness_completeness 96.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     73.59
_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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1A with sigma of 0.01 and sigma
for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C17, C18, C19, C20, C18B, C19B, C20B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C61, Cl62, Cl63, C71, Cl72, Cl73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Same fragment restrains
{C14, C15, C16, C17, C18B, C19B, C20B} sigma for 1-2: 0.02, 1-3: 0.04
as
{C14, C15, C16, C17, C18, C19, C20}
{C71, Cl72, Cl73} sigma for 1-2: 0.02, 1-3: 0.04
{C61, Cl63, Cl62} sigma for 1-2: 0.02, 1-3: 0.04
{C71, Cl73, Cl72} sigma for 1-2: 0.02, 1-3: 0.04
as
{C61, Cl62, Cl63}
5. Others
 Sof(C18B)=Sof(H18D)=Sof(H18E)=Sof(H18F)=Sof(C19B)=Sof(H19D)=Sof(H19E)=
 Sof(H19F)=Sof(C20B)=Sof(H20D)=Sof(H20E)=Sof(H20F)=1-FVAR(1)
 Sof(C18)=Sof(H18A)=Sof(H18B)=Sof(H18C)=Sof(C19)=Sof(H19A)=Sof(H19B)=Sof(H19C)=
 Sof(C20)=Sof(H20A)=Sof(H20B)=Sof(H20C)=FVAR(1)
 Sof(C71)=Sof(H71A)=Sof(H71B)=Sof(Cl72)=Sof(Cl73)=1-FVAR(2)
 Sof(C61)=Sof(H61A)=Sof(H61B)=Sof(Cl62)=Sof(Cl63)=FVAR(2)
 Sof(O1)=1-FVAR(3)
 Sof(O1)=FVAR(3)
6.a Secondary CH2 refined with riding coordinates:
 C61(H61A,H61B), C71(H71A,H71B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C13(H13), C15(H15), C23(H23), C25(H25), C26(H26),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C46(H46), C47(H47), C48(H48),
  C49(H49), C50(H50)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18B(H18D,H18E,H18F), C19B(H19D,H19E,
 H19F), C20B(H20D,H20E,H20F), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.761
_oxdiff_exptl_absorpt_empirical_full_min 0.661
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.38921(2) 0.42889(3) 0.50695(4) 0.01583(15) Uani 1 1 d . U . . .
N1 N 0.3953(3) 0.2720(5) 0.4672(4) 0.0159(12) Uani 1 1 d . U . . .
C2 C 0.4096(4) 0.2351(6) 0.3877(5) 0.0200(15) Uani 1 1 d . U . . .
H2 H 0.420647 0.279526 0.343776 0.024 Uiso 1 1 calc R . . . .
C3 C 0.4084(3) 0.1360(6) 0.3689(5) 0.0182(14) Uani 1 1 d . U . . .
H3 H 0.419053 0.114119 0.313414 0.022 Uiso 1 1 calc R . . . .
C4 C 0.3912(3) 0.0671(6) 0.4328(6) 0.0168(16) Uani 1 1 d . U . . .
C5 C 0.3785(3) 0.1057(6) 0.5158(6) 0.0176(14) Uani 1 1 d . U . . .
H5 H 0.368176 0.062581 0.561030 0.021 Uiso 1 1 calc R . . . .
C6 C 0.3811(3) 0.2073(5) 0.5312(4) 0.0127(14) Uani 1 1 d . U . . .
C7 C 0.3874(4) -0.0438(7) 0.4160(5) 0.0204(16) Uani 1 1 d . U . . .
C8 C 0.3732(5) -0.0681(6) 0.3208(5) 0.0242(17) Uani 1 1 d . U . . .
H8A H 0.334033 -0.034328 0.302997 0.036 Uiso 1 1 calc GR . . . .
H8B H 0.367405 -0.138660 0.314347 0.036 Uiso 1 1 calc GR . . . .
H8C H 0.409064 -0.046406 0.285490 0.036 Uiso 1 1 calc GR . . . .
C9 C 0.3348(5) -0.0941(7) 0.4713(6) 0.0303(18) Uani 1 1 d . U . . .
H9A H 0.346896 -0.090306 0.531406 0.046 Uiso 1 1 calc GR . . . .
H9B H 0.330781 -0.162651 0.454448 0.046 Uiso 1 1 calc GR . . . .
H9C H 0.293830 -0.060770 0.462703 0.046 Uiso 1 1 calc GR . . . .
C10 C 0.4544(5) -0.0891(8) 0.4403(8) 0.044(3) Uani 1 1 d . U . . .
H10A H 0.487877 -0.059304 0.405142 0.066 Uiso 1 1 calc GR . . . .
H10B H 0.453567 -0.159659 0.430327 0.066 Uiso 1 1 calc GR . . . .
H10C H 0.463399 -0.076308 0.500400 0.066 Uiso 1 1 calc GR . . . .
N11 N 0.3679(3) 0.3502(5) 0.6207(4) 0.0131(11) Uani 1 1 d . U . . .
C12 C 0.3669(3) 0.2507(6) 0.6177(5) 0.0143(13) Uani 1 1 d . U . . .
C13 C 0.3558(3) 0.1981(6) 0.6930(5) 0.0172(14) Uani 1 1 d . U . . .
H13 H 0.356795 0.128778 0.692625 0.021 Uiso 1 1 calc R . . . .
C14 C 0.3430(3) 0.2498(5) 0.7705(5) 0.0146(13) Uani 1 1 d D U . . .
C15 C 0.3436(3) 0.3527(5) 0.7693(4) 0.0143(13) Uani 1 1 d D U . . .
H15 H 0.334923 0.388114 0.819908 0.017 Uiso 1 1 calc R . . . .
C16 C 0.3571(3) 0.4037(6) 0.6925(5) 0.0148(13) Uani 1 1 d D U . . .
C17 C 0.3285(3) 0.1941(6) 0.8553(5) 0.0201(14) Uani 1 1 d D U . . .
C18 C 0.3313(7) 0.0825(9) 0.8484(8) 0.030(3) Uani 0.682(14) 1 d D U P A 1
H18A H 0.322449 0.053483 0.904148 0.045 Uiso 0.682(14) 1 calc GR . P A 1
H18B H 0.373930 0.062509 0.829232 0.045 Uiso 0.682(14) 1 calc GR . P A 1
H18C H 0.299141 0.060055 0.807405 0.045 Uiso 0.682(14) 1 calc GR . P A 1
C19 C 0.2612(5) 0.2253(10) 0.8869(8) 0.028(3) Uani 0.682(14) 1 d D U P A 1
H19A H 0.229873 0.215693 0.841205 0.042 Uiso 0.682(14) 1 calc GR . P A 1
H19B H 0.261970 0.294389 0.903134 0.042 Uiso 0.682(14) 1 calc GR . P A 1
H19C H 0.249087 0.185660 0.936153 0.042 Uiso 0.682(14) 1 calc GR . P A 1
C20 C 0.3796(6) 0.2284(9) 0.9253(7) 0.023(3) Uani 0.682(14) 1 d D U P A 1
H20A H 0.372283 0.192462 0.978239 0.034 Uiso 0.682(14) 1 calc GR . P A 1
H20B H 0.374670 0.298534 0.935740 0.034 Uiso 0.682(14) 1 calc GR . P A 1
H20C H 0.422951 0.215217 0.904564 0.034 Uiso 0.682(14) 1 calc GR . P A 1
C18B C 0.2738(10) 0.1185(17) 0.8349(17) 0.026(5) Uani 0.318(14) 1 d D U P A 2
H18D H 0.263649 0.081072 0.886216 0.039 Uiso 0.318(14) 1 calc GR . P A 2
H18E H 0.288265 0.073906 0.790079 0.039 Uiso 0.318(14) 1 calc GR . P A 2
H18F H 0.235572 0.153453 0.815606 0.039 Uiso 0.318(14) 1 calc GR . P A 2
C19B C 0.3091(12) 0.2595(17) 0.9274(13) 0.024(5) Uani 0.318(14) 1 d D U P A 2
H19D H 0.288681 0.220418 0.972011 0.037 Uiso 0.318(14) 1 calc GR . P A 2
H19E H 0.278921 0.308737 0.906699 0.037 Uiso 0.318(14) 1 calc GR . P A 2
H19F H 0.347098 0.291880 0.950669 0.037 Uiso 0.318(14) 1 calc GR . P A 2
C20B C 0.3914(10) 0.134(2) 0.8721(17) 0.028(6) Uani 0.318(14) 1 d D U P A 2
H20D H 0.428132 0.168127 0.847794 0.042 Uiso 0.318(14) 1 calc GR . P A 2
H20E H 0.387471 0.069168 0.845530 0.042 Uiso 0.318(14) 1 calc GR . P A 2
H20F H 0.397592 0.125787 0.933498 0.042 Uiso 0.318(14) 1 calc GR . P A 2
N21 N 0.3749(3) 0.5480(5) 0.6038(4) 0.0146(11) Uani 1 1 d . U . . .
C22 C 0.3616(3) 0.5128(5) 0.6842(5) 0.0125(13) Uani 1 1 d . U . . .
C23 C 0.3537(3) 0.5759(5) 0.7543(5) 0.0159(14) Uani 1 1 d . U . . .
H23 H 0.342788 0.549445 0.808204 0.019 Uiso 1 1 calc R . . . .
C24 C 0.3618(3) 0.6776(6) 0.7456(5) 0.0156(14) Uani 1 1 d . U . . .
C25 C 0.3761(4) 0.7125(6) 0.6626(5) 0.0207(15) Uani 1 1 d . U . . .
H25 H 0.382215 0.780347 0.653118 0.025 Uiso 1 1 calc R . . . .
C26 C 0.3813(4) 0.6456(6) 0.5936(5) 0.0198(15) Uani 1 1 d . U . . .
H26 H 0.389621 0.670438 0.538361 0.024 Uiso 1 1 calc R . . . .
C27 C 0.3565(3) 0.7485(6) 0.8225(5) 0.0170(14) Uani 1 1 d . U . . .
C28 C 0.3354(4) 0.6955(6) 0.9053(5) 0.0247(16) Uani 1 1 d . U . . .
H28A H 0.336174 0.741714 0.952880 0.037 Uiso 1 1 calc GR . . . .
H28B H 0.364759 0.641439 0.917078 0.037 Uiso 1 1 calc GR . . . .
H28C H 0.291888 0.670072 0.898137 0.037 Uiso 1 1 calc GR . . . .
C29 C 0.4252(4) 0.7918(7) 0.8387(6) 0.0274(17) Uani 1 1 d . U . . .
H29A H 0.423501 0.837856 0.886321 0.041 Uiso 1 1 calc GR . . . .
H29B H 0.439974 0.825767 0.787523 0.041 Uiso 1 1 calc GR . . . .
H29C H 0.454892 0.738687 0.852378 0.041 Uiso 1 1 calc GR . . . .
C30 C 0.3080(4) 0.8320(7) 0.8023(6) 0.0273(17) Uani 1 1 d . U . . .
H30A H 0.266644 0.803515 0.786572 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.324276 0.871401 0.755040 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.302663 0.873337 0.852629 0.041 Uiso 1 1 calc GR . . . .
N31 N 0.4033(3) 0.5022(5) 0.3825(4) 0.0197(13) Uani 1 1 d . U . . .
S32 S 0.33482(9) 0.55287(15) 0.35422(12) 0.0210(4) Uani 1 1 d . U . . .
O33 O 0.2869(3) 0.5023(5) 0.4054(4) 0.0278(13) Uani 1 1 d . U . . .
O34 O 0.3373(3) 0.6588(5) 0.3574(4) 0.0303(13) Uani 1 1 d . U . . .
C35 C 0.3208(3) 0.5164(8) 0.2450(5) 0.0262(18) Uani 1 1 d . U . . .
C36 C 0.3198(4) 0.4159(7) 0.2256(6) 0.0253(17) Uani 1 1 d . U . . .
H36 H 0.327101 0.368324 0.268370 0.030 Uiso 1 1 calc R . . . .
C37 C 0.3077(4) 0.3880(9) 0.1403(6) 0.035(2) Uani 1 1 d . U . . .
H37 H 0.308333 0.320883 0.125319 0.041 Uiso 1 1 calc R . . . .
C38 C 0.2947(4) 0.4588(10) 0.0774(6) 0.043(3) Uani 1 1 d . U . . .
H38 H 0.286455 0.439478 0.020475 0.052 Uiso 1 1 calc R . . . .
C39 C 0.2940(4) 0.5590(10) 0.1001(6) 0.041(3) Uani 1 1 d . U . . .
H39 H 0.283666 0.606557 0.058401 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3084(4) 0.5886(8) 0.1831(6) 0.031(2) Uani 1 1 d . U . . .
H40 H 0.309696 0.655904 0.197514 0.037 Uiso 1 1 calc R . . . .
S42 S 0.47478(8) 0.55230(15) 0.36522(12) 0.0191(4) Uani 1 1 d . U . . .
O43 O 0.5204(3) 0.4750(5) 0.3813(4) 0.0254(12) Uani 1 1 d . U . . .
O44 O 0.4824(3) 0.6424(5) 0.4130(4) 0.0293(13) Uani 1 1 d . U . . .
C45 C 0.4745(3) 0.5823(6) 0.2538(5) 0.0179(15) Uani 1 1 d . U . . .
C46 C 0.4736(3) 0.5036(6) 0.1936(5) 0.0199(15) Uani 1 1 d . U . . .
H46 H 0.475943 0.437782 0.212247 0.024 Uiso 1 1 calc R . . . .
C47 C 0.4694(3) 0.5260(6) 0.1063(5) 0.0207(16) Uani 1 1 d . U . . .
H47 H 0.468427 0.474828 0.065572 0.025 Uiso 1 1 calc R . . . .
C48 C 0.4665(3) 0.6244(7) 0.0791(5) 0.0261(18) Uani 1 1 d . U . . .
H48 H 0.463212 0.638710 0.020221 0.031 Uiso 1 1 calc R . . . .
C49 C 0.4684(3) 0.7014(6) 0.1385(5) 0.0232(16) Uani 1 1 d . U . . .
H49 H 0.467253 0.767126 0.119515 0.028 Uiso 1 1 calc R . . . .
C50 C 0.4722(3) 0.6802(6) 0.2276(5) 0.0214(15) Uani 1 1 d . U . . .
H50 H 0.473243 0.731464 0.268195 0.026 Uiso 1 1 calc R . . . .
N51 N 0.5249(4) 1.0152(6) 0.1731(5) 0.0331(17) Uani 1 1 d . U . . .
O52 O 0.5093(4) 0.9263(6) 0.1726(8) 0.060(3) Uani 1 1 d . U . . .
O53 O 0.4811(4) 1.0811(6) 0.1731(5) 0.0450(19) Uani 1 1 d . U . . .
O54 O 0.5839(3) 1.0391(5) 0.1720(4) 0.0315(14) Uani 1 1 d . U . . .
C61 C 0.3493(7) -0.0226(10) 0.0947(10) 0.053(4) Uani 0.825(11) 1 d D U P B 1
H61A H 0.387872 -0.017410 0.130948 0.064 Uiso 0.825(11) 1 calc R . P B 1
H61B H 0.362772 -0.016294 0.034651 0.064 Uiso 0.825(11) 1 calc R . P B 1
Cl62 Cl 0.3120(2) -0.1403(3) 0.1108(2) 0.0570(14) Uani 0.825(11) 1 d D U P B 1
Cl63 Cl 0.2945(4) 0.0742(5) 0.1208(5) 0.0529(15) Uani 0.825(11) 1 d D U P B 1
C71 C 0.360(2) 0.043(3) 0.103(4) 0.054(8) Uani 0.175(11) 1 d D U P B 2
H71A H 0.375736 0.085235 0.056566 0.064 Uiso 0.175(11) 1 calc R . P B 2
H71B H 0.393288 0.039549 0.147630 0.064 Uiso 0.175(11) 1 calc R . P B 2
Cl72 Cl 0.3430(13) -0.078(2) 0.0629(17) 0.082(8) Uani 0.175(11) 1 d D U P B 2
Cl73 Cl 0.2874(19) 0.093(3) 0.147(2) 0.053(7) Uani 0.175(11) 1 d D U P B 2
O1_1 O 0.4622(11) 1.2729(16) 0.099(2) 0.093(8) Uani 0.70(6) 1 d . U P C 1
O1_2 O 0.448(3) 1.263(4) 0.171(6) 0.10(3) Uani 0.30(6) 1 d . U P C 2
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'
Ag Ag 0.1306 4.2820 '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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 6 7 0.0732
11 0 5 0.0511
11 3 -5 0.0453
-13 -2 0 0.0325
0 -1 0 0.0062
0 1 0 0.0094
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
N1 Ag1 N21 153.0(2) . . ?
N11 Ag1 N1 76.2(2) . . ?
N11 Ag1 N21 76.8(2) . . ?
N11 Ag1 N31 174.1(2) . . ?
N31 Ag1 N1 100.4(3) . . ?
N31 Ag1 N21 106.6(3) . . ?
C2 N1 Ag1 128.0(5) . . ?
C6 N1 Ag1 113.7(5) . . ?
C6 N1 C2 118.3(6) . . ?
N1 C2 H2 118.4 . . ?
N1 C2 C3 123.1(7) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.1(7) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 116.4(7) . . ?
C3 C4 C7 123.0(7) . . ?
C5 C4 C7 120.6(7) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 C4 120.8(8) . . ?
C6 C5 H5 119.6 . . ?
N1 C6 C5 121.2(7) . . ?
N1 C6 C12 116.6(6) . . ?
C5 C6 C12 122.2(7) . . ?
C4 C7 C8 112.5(7) . . ?
C4 C7 C9 112.0(7) . . ?
C4 C7 C10 107.4(7) . . ?
C8 C7 C10 108.5(8) . . ?
C9 C7 C8 107.8(6) . . ?
C9 C7 C10 108.4(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 N11 Ag1 118.6(5) . . ?
C16 N11 Ag1 117.2(5) . . ?
C16 N11 C12 124.2(6) . . ?
N11 C12 C6 114.8(6) . . ?
N11 C12 C13 119.1(6) . . ?
C13 C12 C6 126.0(7) . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.5(7) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 C17 121.3(7) . . ?
C15 C14 C13 118.7(7) . . ?
C15 C14 C17 120.0(6) . . ?
C14 C15 H15 119.9 . . ?
C14 C15 C16 120.2(6) . . ?
C16 C15 H15 119.9 . . ?
N11 C16 C15 118.1(7) . . ?
N11 C16 C22 116.8(7) . . ?
C15 C16 C22 125.0(7) . . ?
C14 C17 C20 108.3(7) . . ?
C14 C17 C18B 106.7(11) . . ?
C14 C17 C20B 103.8(10) . . ?
C18 C17 C14 114.7(7) . . ?
C18 C17 C19 109.3(9) . . ?
C18 C17 C20 108.4(8) . . ?
C19 C17 C14 108.3(7) . . ?
C19 C17 C20 107.6(8) . . ?
C18B C17 C20B 107.0(14) . . ?
C19B C17 C14 113.9(11) . . ?
C19B C17 C18B 110.5(14) . . ?
C19B C17 C20B 114.4(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18B H18D 109.5 . . ?
C17 C18B H18E 109.5 . . ?
C17 C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C17 C19B H19D 109.5 . . ?
C17 C19B H19E 109.5 . . ?
C17 C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C17 C20B H20D 109.5 . . ?
C17 C20B H20E 109.5 . . ?
C17 C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22 N21 Ag1 113.1(5) . . ?
C26 N21 Ag1 128.5(5) . . ?
C26 N21 C22 118.3(6) . . ?
N21 C22 C16 116.1(6) . . ?
N21 C22 C23 121.7(7) . . ?
C23 C22 C16 122.3(7) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 C22 121.0(7) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 C25 116.5(7) . . ?
C23 C24 C27 122.2(7) . . ?
C25 C24 C27 121.3(7) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(7) . . ?
C26 C25 H25 120.0 . . ?
N21 C26 C25 122.6(7) . . ?
N21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
C24 C27 C28 112.3(6) . . ?
C24 C27 C29 107.2(6) . . ?
C24 C27 C30 110.2(6) . . ?
C28 C27 C29 107.4(6) . . ?
C28 C27 C30 109.1(6) . . ?
C30 C27 C29 110.5(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
S32 N31 Ag1 108.3(3) . . ?
S32 N31 S42 124.0(4) . . ?
S42 N31 Ag1 116.7(3) . . ?
N31 S32 C35 106.2(4) . . ?
O33 S32 N31 104.2(3) . . ?
O33 S32 C35 106.4(4) . . ?
O34 S32 N31 112.3(4) . . ?
O34 S32 O33 118.7(4) . . ?
O34 S32 C35 108.3(4) . . ?
C36 C35 S32 118.5(7) . . ?
C36 C35 C40 122.1(9) . . ?
C40 C35 S32 119.3(8) . . ?
C35 C36 H36 120.9 . . ?
C35 C36 C37 118.1(9) . . ?
C37 C36 H36 121.0 . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(10) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 120.3 . . ?
C39 C38 C37 119.4(9) . . ?
C39 C38 H38 120.3 . . ?
C38 C39 H39 119.6 . . ?
C40 C39 C38 120.9(9) . . ?
C40 C39 H39 119.6 . . ?
C35 C40 H40 120.7 . . ?
C39 C40 C35 118.6(10) . . ?
C39 C40 H40 120.7 . . ?
N31 S42 C45 104.5(3) . . ?
O43 S42 N31 105.1(4) . . ?
O43 S42 O44 117.3(4) . . ?
O43 S42 C45 109.9(3) . . ?
O44 S42 N31 111.3(4) . . ?
O44 S42 C45 108.1(4) . . ?
C46 C45 S42 118.1(6) . . ?
C50 C45 S42 120.2(6) . . ?
C50 C45 C46 121.6(7) . . ?
C45 C46 H46 120.7 . . ?
C47 C46 C45 118.7(8) . . ?
C47 C46 H46 120.7 . . ?
C46 C47 H47 119.9 . . ?
C46 C47 C48 120.2(8) . . ?
C48 C47 H47 119.9 . . ?
C47 C48 H48 119.6 . . ?
C49 C48 C47 120.8(8) . . ?
C49 C48 H48 119.6 . . ?
C48 C49 H49 120.1 . . ?
C48 C49 C50 119.9(8) . . ?
C50 C49 H49 120.1 . . ?
C45 C50 C49 118.8(8) . . ?
C45 C50 H50 120.6 . . ?
C49 C50 H50 120.6 . . ?
O52 N51 O53 119.6(9) . . ?
O52 N51 O54 119.9(8) . . ?
O54 N51 O53 120.5(9) . . ?
H61A C61 H61B 108.1 . . ?
Cl62 C61 H61A 109.5 . . ?
Cl62 C61 H61B 109.5 . . ?
Cl63 C61 H61A 109.5 . . ?
Cl63 C61 H61B 109.5 . . ?
Cl63 C61 Cl62 110.6(8) . . ?
H71A C71 H71B 108.3 . . ?
Cl72 C71 H71A 110.0 . . ?
Cl72 C71 H71B 110.0 . . ?
Cl72 C71 Cl73 109(2) . . ?
Cl73 C71 H71A 110.0 . . ?
Cl73 C71 H71B 110.0 . . ?
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 N1 2.197(6) . ?
Ag1 N11 2.093(6) . ?
Ag1 N21 2.207(6) . ?
Ag1 N31 2.174(6) . ?
N1 C2 1.353(10) . ?
N1 C6 1.346(9) . ?
C2 H2 0.9300 . ?
C2 C3 1.362(11) . ?
C3 H3 0.9300 . ?
C3 C4 1.395(11) . ?
C4 C5 1.406(12) . ?
C4 C7 1.513(11) . ?
C5 H5 0.9300 . ?
C5 C6 1.385(10) . ?
C6 C12 1.484(9) . ?
C7 C8 1.530(11) . ?
C7 C9 1.529(12) . ?
C7 C10 1.546(11) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N11 C12 1.336(10) . ?
N11 C16 1.337(10) . ?
C12 C13 1.377(11) . ?
C13 H13 0.9300 . ?
C13 C14 1.406(10) . ?
C14 C15 1.381(10) . ?
C14 C17 1.534(10) . ?
C15 H15 0.9300 . ?
C15 C16 1.395(10) . ?
C16 C22 1.473(10) . ?
C17 C18 1.504(13) . ?
C17 C19 1.521(12) . ?
C17 C20 1.570(13) . ?
C17 C18B 1.544(19) . ?
C17 C19B 1.470(19) . ?
C17 C20B 1.543(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B H20D 0.9600 . ?
C20B H20E 0.9600 . ?
C20B H20F 0.9600 . ?
N21 C22 1.354(9) . ?
N21 C26 1.325(10) . ?
C22 C23 1.382(10) . ?
C23 H23 0.9300 . ?
C23 C24 1.382(10) . ?
C24 C25 1.394(10) . ?
C24 C27 1.524(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.395(11) . ?
C26 H26 0.9300 . ?
C27 C28 1.523(11) . ?
C27 C29 1.541(10) . ?
C27 C30 1.529(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N31 S32 1.617(7) . ?
N31 S42 1.633(7) . ?
S32 O33 1.430(6) . ?
S32 O34 1.424(6) . ?
S32 C35 1.776(9) . ?
C35 C36 1.382(13) . ?
C35 C40 1.383(13) . ?
C36 H36 0.9300 . ?
C36 C37 1.389(13) . ?
C37 H37 0.9300 . ?
C37 C38 1.383(15) . ?
C38 H38 0.9300 . ?
C38 C39 1.389(17) . ?
C39 H39 0.9300 . ?
C39 C40 1.372(16) . ?
C40 H40 0.9300 . ?
S42 O43 1.417(6) . ?
S42 O44 1.424(6) . ?
S42 C45 1.764(8) . ?
C45 C46 1.405(11) . ?
C45 C50 1.375(11) . ?
C46 H46 0.9300 . ?
C46 C47 1.382(12) . ?
C47 H47 0.9300 . ?
C47 C48 1.387(13) . ?
C48 H48 0.9300 . ?
C48 C49 1.380(13) . ?
C49 H49 0.9300 . ?
C49 C50 1.404(11) . ?
C50 H50 0.9300 . ?
N51 O52 1.235(11) . ?
N51 O53 1.261(11) . ?
N51 O54 1.250(10) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C61 Cl62 1.772(15) . ?
C61 Cl63 1.762(13) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C71 Cl72 1.77(2) . ?
C71 Cl73 1.76(2) . ?
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 N1 C2 C3 -176.1(5) . . . . ?
Ag1 N1 C6 C5 175.7(5) . . . . ?
Ag1 N1 C6 C12 -2.7(7) . . . . ?
Ag1 N11 C12 C6 -0.4(8) . . . . ?
Ag1 N11 C12 C13 177.1(5) . . . . ?
Ag1 N11 C16 C15 -179.2(5) . . . . ?
Ag1 N11 C16 C22 -0.2(7) . . . . ?
Ag1 N21 C22 C16 -1.8(7) . . . . ?
Ag1 N21 C22 C23 177.4(5) . . . . ?
Ag1 N21 C26 C25 -174.4(6) . . . . ?
Ag1 N31 S32 O33 -19.3(5) . . . . ?
Ag1 N31 S32 O34 110.4(4) . . . . ?
Ag1 N31 S32 C35 -131.3(4) . . . . ?
Ag1 N31 S42 O43 53.3(5) . . . . ?
Ag1 N31 S42 O44 -74.6(5) . . . . ?
Ag1 N31 S42 C45 169.0(4) . . . . ?
N1 C2 C3 C4 0.8(11) . . . . ?
N1 C6 C12 N11 2.1(9) . . . . ?
N1 C6 C12 C13 -175.2(6) . . . . ?
C2 N1 C6 C5 -2.5(9) . . . . ?
C2 N1 C6 C12 179.0(6) . . . . ?
C2 C3 C4 C5 -2.6(10) . . . . ?
C2 C3 C4 C7 178.6(7) . . . . ?
C3 C4 C5 C6 2.0(10) . . . . ?
C3 C4 C7 C8 -26.2(10) . . . . ?
C3 C4 C7 C9 -147.8(8) . . . . ?
C3 C4 C7 C10 93.2(10) . . . . ?
C4 C5 C6 N1 0.6(10) . . . . ?
C4 C5 C6 C12 179.0(6) . . . . ?
C5 C4 C7 C8 155.1(7) . . . . ?
C5 C4 C7 C9 33.4(10) . . . . ?
C5 C4 C7 C10 -85.6(9) . . . . ?
C5 C6 C12 N11 -176.3(6) . . . . ?
C5 C6 C12 C13 6.4(11) . . . . ?
C6 N1 C2 C3 1.9(10) . . . . ?
C6 C12 C13 C14 179.9(6) . . . . ?
C7 C4 C5 C6 -179.2(6) . . . . ?
N11 C12 C13 C14 2.7(10) . . . . ?
N11 C16 C22 N21 1.4(9) . . . . ?
N11 C16 C22 C23 -177.8(6) . . . . ?
C12 N11 C16 C15 -0.4(10) . . . . ?
C12 N11 C16 C22 178.6(6) . . . . ?
C12 C13 C14 C15 -1.6(10) . . . . ?
C12 C13 C14 C17 178.3(6) . . . . ?
C13 C14 C15 C16 -0.5(10) . . . . ?
C13 C14 C17 C18 1.7(11) . . . . ?
C13 C14 C17 C19 -120.6(8) . . . . ?
C13 C14 C17 C20 122.9(8) . . . . ?
C13 C14 C17 C18B -51.3(12) . . . . ?
C13 C14 C17 C19B -173.5(12) . . . . ?
C13 C14 C17 C20B 61.5(14) . . . . ?
C14 C15 C16 N11 1.5(10) . . . . ?
C14 C15 C16 C22 -177.4(6) . . . . ?
C15 C14 C17 C18 -178.4(8) . . . . ?
C15 C14 C17 C19 59.3(10) . . . . ?
C15 C14 C17 C20 -57.2(9) . . . . ?
C15 C14 C17 C18B 128.6(11) . . . . ?
C15 C14 C17 C19B 6.4(14) . . . . ?
C15 C14 C17 C20B -118.6(13) . . . . ?
C15 C16 C22 N21 -179.7(6) . . . . ?
C15 C16 C22 C23 1.1(10) . . . . ?
C16 N11 C12 C6 -179.2(6) . . . . ?
C16 N11 C12 C13 -1.7(10) . . . . ?
C16 C22 C23 C24 176.4(6) . . . . ?
C17 C14 C15 C16 179.6(6) . . . . ?
N21 C22 C23 C24 -2.8(10) . . . . ?
C22 N21 C26 C25 1.2(11) . . . . ?
C22 C23 C24 C25 2.0(10) . . . . ?
C22 C23 C24 C27 -177.1(6) . . . . ?
C23 C24 C25 C26 0.2(11) . . . . ?
C23 C24 C27 C28 -5.4(10) . . . . ?
C23 C24 C27 C29 112.4(8) . . . . ?
C23 C24 C27 C30 -127.3(8) . . . . ?
C24 C25 C26 N21 -1.9(12) . . . . ?
C25 C24 C27 C28 175.5(7) . . . . ?
C25 C24 C27 C29 -66.7(9) . . . . ?
C25 C24 C27 C30 53.6(9) . . . . ?
C26 N21 C22 C16 -178.1(6) . . . . ?
C26 N21 C22 C23 1.1(10) . . . . ?
C27 C24 C25 C26 179.4(7) . . . . ?
N31 S32 C35 C36 56.0(7) . . . . ?
N31 S32 C35 C40 -127.0(6) . . . . ?
N31 S42 C45 C46 -67.3(6) . . . . ?
N31 S42 C45 C50 110.0(6) . . . . ?
S32 N31 S42 O43 -167.0(5) . . . . ?
S32 N31 S42 O44 65.0(6) . . . . ?
S32 N31 S42 C45 -51.4(6) . . . . ?
S32 C35 C36 C37 178.8(6) . . . . ?
S32 C35 C40 C39 -176.3(6) . . . . ?
O33 S32 C35 C36 -54.6(7) . . . . ?
O33 S32 C35 C40 122.4(6) . . . . ?
O34 S32 C35 C36 176.8(6) . . . . ?
O34 S32 C35 C40 -6.1(7) . . . . ?
C35 C36 C37 C38 -2.3(12) . . . . ?
C36 C35 C40 C39 0.6(12) . . . . ?
C36 C37 C38 C39 0.2(13) . . . . ?
C37 C38 C39 C40 2.4(13) . . . . ?
C38 C39 C40 C35 -2.8(12) . . . . ?
C40 C35 C36 C37 1.9(11) . . . . ?
S42 N31 S32 O33 -161.7(5) . . . . ?
S42 N31 S32 O34 -32.0(6) . . . . ?
S42 N31 S32 C35 86.2(6) . . . . ?
S42 C45 C46 C47 176.1(5) . . . . ?
S42 C45 C50 C49 -176.6(5) . . . . ?
O43 S42 C45 C46 45.0(7) . . . . ?
O43 S42 C45 C50 -137.7(6) . . . . ?
O44 S42 C45 C46 174.1(5) . . . . ?
O44 S42 C45 C50 -8.6(7) . . . . ?
C45 C46 C47 C48 0.5(10) . . . . ?
C46 C45 C50 C49 0.6(10) . . . . ?
C46 C47 C48 C49 0.6(10) . . . . ?
C47 C48 C49 C50 -1.1(10) . . . . ?
C48 C49 C50 C45 0.5(10) . . . . ?
C50 C45 C46 C47 -1.1(10) . . . . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9808 6.0423 7.0496 0.8983 -0.0236 0.4388
11.0953 -0.4623 5.4519 -0.0225 -0.8586 0.5122
11.1297 2.5805 -4.6093 -0.0215 -0.8332 -0.5526
-13.0635 -1.5365 0.4697 0.0258 0.9917 0.1258
0.0014 -1.0007 0.0021 -0.1068 0.0183 0.0382
-0.0014 1.0007 -0.0021 0.1068 -0.0183 -0.0382
