#------------------------------------------------------------------------------
#$Date: 2019-11-07 23:10:01 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223949 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/79/7047994.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_7047994
loop_
_publ_author_name
'Langer, Philipp'
'Yang, Lixu'
'Pfeiffer, Constance R.'
'Lewis, William'
'Champness, Neil R.'
_publ_section_title
;
 Restricting shuttling in bis(imidazolium)…pillar[5]arene rotaxanes
 using metal coordination.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              58
_journal_page_last               64
_journal_paper_doi               10.1039/c8dt04096f
_journal_volume                  48
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H42 Ag2 Br2 N4, C45 H47 O10, 2(C H Cl3)'
_chemical_formula_sum            'C81 H93 Ag2 Br2 Cl12 N4 O10'
_chemical_formula_weight         2083.55
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2017-02-17
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-05-31 deposited with the CCDC.
2018-10-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.327(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.1948(5)
_cell_length_b                   28.7424(6)
_cell_length_c                   12.6578(4)
_cell_measurement_reflns_used    10252
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      75.5530
_cell_measurement_theta_min      3.9750
_cell_volume                     4350.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            'PILATUS3 R 200K Hybrid Pixel Array Detector'
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.920
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  83.00   1.00    4.00    --    0.00  38.00  60.00   98
  2  ω    -45.00  17.00   1.00    4.00    --    0.00 -38.00 -90.00   62
  3  ω    155.00 187.00   1.00   16.00    --  101.10  30.00  30.00   32
  4  ω     34.00  69.00   1.00   16.00    --  101.10 -30.00  30.00   35
  5  ω     12.00  75.00   1.00   16.00    --  101.10 -45.00-150.00   63
  6  ω     13.00  52.00   1.00   16.00    --  101.10 -30.00  90.00   39
  7  ω     14.00  68.00   1.00   16.00    --  101.10 -30.00   0.00   54
  8  ω     27.00  64.00   1.00   16.00    --  101.10 -30.00 -30.00   37
  9  ω     12.00  57.00   1.00   16.00    --  101.10 -30.00  60.00   45
 10  ω     13.00  70.00   1.00   16.00    --  101.10 -45.00-180.00   57
 11  ω     47.00  77.00   1.00   16.00    --  101.10 -45.00   0.00   30
 12  ω     89.00 162.00   1.00   16.00    --  101.10  61.00 -60.00   73
 13  ω    108.00 134.00   1.00   16.00    --  101.10  82.00   0.00   26
 14  ω    159.00 190.00   1.00   16.00    --  101.10  82.00   0.00   31
 15  ω     29.00  55.00   1.00   16.00    --  101.10 -45.00-120.00   26
 16  ω     12.00 129.00   1.00   16.00    --  101.10 -75.00-173.00  117
 17  ω     15.00  62.00   1.00   16.00    --  101.10 -30.00-120.00   47
 18  ω     84.00 111.00   1.00   16.00    --  101.10  30.00  30.00   27
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'XtalLAB PRO MM007, PILATUS3 R 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1195083000
_diffrn_orient_matrix_UB_12      -0.0154260000
_diffrn_orient_matrix_UB_13      0.0518541000
_diffrn_orient_matrix_UB_21      -0.0479583000
_diffrn_orient_matrix_UB_22      -0.0415611000
_diffrn_orient_matrix_UB_23      0.0529195000
_diffrn_orient_matrix_UB_31      0.0051111000
_diffrn_orient_matrix_UB_32      -0.0301188000
_diffrn_orient_matrix_UB_33      -0.0995724000
_diffrn_radiation_collimation    'VariMax VHF mirror optic'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_wavelength_determination fundamental
_diffrn_radiation_xray_symbol    K-L~2,3~
_diffrn_reflns_av_R_equivalents  0.0668
_diffrn_reflns_av_unetI/netI     0.0709
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.920
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20543
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.696
_diffrn_reflns_theta_min         3.697
_diffrn_source                   'rotating anode'
_diffrn_source_current           30
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'MicroMax 007 HF'
_diffrn_source_voltage           40
_exptl_absorpt_coefficient_mu    8.549
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.212
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (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            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_description       plate
_exptl_crystal_F_000             2110
_exptl_crystal_size_max          0.089
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.052
_platon_squeeze_details
;
TITL agpele6_a.res in P2(1)
CELL   12.1948   28.7424   12.6578     90.00    101.33     90.00
SPGR P21
# Solvent Accessible Volume =       397
# Electrons Found in S.A.V. =       138
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.843 0.844 0.300 !       8.06 eA-3
C102 0.219 0.285 0.537 !       6.82 eA-3
C103 0.090 0.243 0.678 !       4.98 eA-3
C104 0.017 0.280 0.580 !       4.37 eA-3
C105 0.733 0.757 0.348 !       3.16 eA-3
Q106 0.737 0.258 0.553 !       2.78 eA-3
Q107 0.750 0.255 0.490 !       2.72 eA-3
Q108 0.207 0.771 0.484 !       2.56 eA-3
Q109 0.291 0.780 0.494 !       2.35 eA-3
C110 0.863 0.791 0.343 !       2.22 eA-3
Q111 0.876 0.243 0.633 !       1.93 eA-3
C112 0.752 0.744 0.258 !       1.61 eA-3
C113 0.876 0.793 0.253 !       1.38 eA-3
C114 0.966 0.236 0.517 !       1.37 eA-3
C115 0.798 0.785 0.289 !       1.36 eA-3
Q116 0.234 0.770 0.596 !       1.33 eA-3
Q117 0.357 0.298 0.384 !       1.29 eA-3
C118 1.001 0.259 0.511 !       1.22 eA-3
C119 0.129 0.283 0.809 !       1.18 eA-3
Q120 0.579 0.848 0.202 !       1.17 eA-3
Q121 0.378 0.288 0.301 !       1.17 eA-3
C122 0.987 0.848 0.350 !       1.17 eA-3
Q123 0.942 0.338 0.623 !       1.16 eA-3
Q124 0.297 0.779 0.377 !       1.14 eA-3
C125 0.782 0.792 0.374 !       1.08 eA-3
Q126 0.654 0.816 0.168 !       1.06 eA-3
Q127 0.632 0.852 0.128 !       1.06 eA-3
Q128 0.965 0.337 0.565 !       1.06 eA-3
Q129 0.916 0.273 0.470 !       1.03 eA-3
Q130 0.204 0.293 0.419 !       1.01 eA-3
C131 0.704 0.740 0.483 !       0.95 eA-3
Q132 0.394 0.413 0.826 !       0.95 eA-3
C133 0.032 0.236 0.523 !       0.94 eA-3
Q134 0.612 0.929 0.106 !       0.93 eA-3
Q135 0.596 0.769 0.644 !       0.93 eA-3
C136 0.286 0.348 0.495 !       0.93 eA-3
C137 0.810 0.722 0.316 !       0.90 eA-3
Q138 0.888 0.322 0.546 !       0.89 eA-3
Q139 0.557 0.828 0.114 !       0.87 eA-3
Q140 0.981 0.195 0.710 !       0.87 eA-3
C141 0.765 0.746 0.424 !       0.86 eA-3
Q142 0.336 0.389 0.912 !       0.86 eA-3
Q143 0.222 0.366 0.548 !       0.86 eA-3
C144 0.769 0.854 0.415 !       0.85 eA-3
Q145 0.816 0.226 0.409 !       0.84 eA-3
Q146 0.926 0.281 0.636 !       0.84 eA-3
C147 1.001 0.228 0.705 !       0.84 eA-3
Q148 0.342 0.731 0.751 !       0.84 eA-3
C149 0.934 0.851 0.568 !       0.83 eA-3
Q150 0.935 0.300 0.685 !       0.83 eA-3
Q151 0.422 0.312 0.179 !       0.83 eA-3
Q152 0.473 0.819 0.739 !       0.82 eA-3
Q153 0.330 0.326 0.500 !       0.80 eA-3
Q154 0.644 0.241 0.532 !       0.80 eA-3
Q155 0.061 0.721 0.254 !       0.80 eA-3
Q156 0.195 0.236 0.831 !       0.79 eA-3
Q157 0.917 0.341 0.490 !       0.78 eA-3
Q158 0.560 0.235 0.450 !       0.78 eA-3
Q159 0.865 0.296 0.506 !       0.76 eA-3
Q160 0.664 0.779 0.912 !       0.75 eA-3
Q161 0.015 0.215 0.766 !       0.74 eA-3
Q162 0.218 0.697 0.438 !       0.73 eA-3
C163 0.206 0.224 0.616 !       0.73 eA-3
C164 0.840 0.834 0.585 !       0.73 eA-3
Q165 0.201 0.712 0.364 !       0.72 eA-3
Q166 0.566 0.832 0.566 !       0.72 eA-3
Q167 0.935 0.787 0.574 !       0.72 eA-3
Q168 0.129 0.366 0.455 !       0.72 eA-3
Q169 0.457 0.279 0.248 !       0.71 eA-3
Q170 0.335 0.352 0.738 !       0.71 eA-3
Q171 0.977 0.183 0.794 !       0.71 eA-3
Q172 0.276 0.322 0.038 !       0.71 eA-3
Q173 0.120 0.667 0.833 !       0.70 eA-3
Q174 0.904 0.247 0.567 !       0.70 eA-3
Q175 0.348 0.773 0.594 !       0.69 eA-3
Q176 0.704 0.268 0.271 !       0.69 eA-3
Q177 0.915 0.220 0.390 !       0.69 eA-3
Q178 0.655 0.304 0.542 !       0.68 eA-3
Q179 0.435 0.658 0.910 !       0.68 eA-3
Q180 0.949 0.920 0.673 !       0.68 eA-3
C181 0.020 0.380 0.377 !       0.68 eA-3
Q182 0.915 0.195 0.455 !       0.67 eA-3
Q183 0.825 0.302 0.557 !       0.67 eA-3
Q184 0.629 0.757 0.730 !       0.67 eA-3
Q185 0.729 0.554 0.734 !       0.66 eA-3
Q186 0.788 0.882 0.204 !       0.66 eA-3
Q187 0.749 0.320 0.521 !       0.66 eA-3
Q188 0.427 0.772 0.620 !       0.66 eA-3
Q189 0.594 0.227 0.093 !       0.66 eA-3
Q190 0.342 0.247 0.397 !       0.65 eA-3
Q191 0.421 0.734 0.825 !       0.65 eA-3
Q192 0.152 0.810 0.470 !       0.65 eA-3
Q193 0.326 0.381 0.114 !       0.64 eA-3
Q194 0.767 0.853 0.122 !       0.64 eA-3
Q195 0.045 0.387 0.641 !       0.64 eA-3
Q196 0.328 0.769 0.676 !       0.63 eA-3
Q197 0.614 0.819 0.266 !       0.63 eA-3
Q198 0.577 0.337 0.246 !       0.63 eA-3
Q199 0.516 0.345 0.248 !       0.63 eA-3
;
_refine_diff_density_max         2.781
_refine_diff_density_min         -1.749
_refine_diff_density_rms         0.153
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.197(17)
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     944
_refine_ls_number_reflns         11419
_refine_ls_number_restraints     1500
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0986
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.3002
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_full    0.966
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                7820
_reflns_number_total             11419
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8dt04096f2.cif
_cod_data_source_block           agpele6_sq
_cod_depositor_comments
'Adding full bibliography for 7047987--7047996.cif.'
_cod_database_code               7047994
_nottingham_internal_coll_name   AGPELE
_nottingham_internal_coll_number 16816
_nottingham_internal_coll_client PL/NRC
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'ofand \w scans'
_nottingham_internal_coll_frame_time 'degrees,, 4.00, 16.00'
_nottingham_internal_coll_frame_width 'in, 1.00'
_nottingham_internal_coll_user   pczcrp
_nottingham_internal_coll_date   30/01/2017
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument 'XtalLAB PRO, A00000876'
_nottingham_internal_process_date 17/02/2017
_nottingham_internal_process_user pczcrp
_nottingham_internal_solution_date 17/02/201
_nottingham_internal_solution_user pczcrp
_nottingham_internal_refinement_date 17/02/201
_nottingham_internal_refinement_user pczcrp
_nottingham_internal_self_archive_date 17/02/201
_platon_squeeze_void_probe_radius 1.20
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         C80H95O10N4Ag2Br2Cl9
_chemical_oxdiff_usercomment
'AGPELE #16816 MM-400 FOMBLIN ON MICROMOUNT FOR PL/NRC'
_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 96.23
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.803(17) 0.197(17)
2. 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
3. Restrained distances
 Cl1C-C1C \\sim Cl2C-C1C \\sim Cl3C-C1C \\sim Cl4C-C2C \\sim Cl6C-C2C \\sim
Cl5C-C2C
 with sigma of 0.02
 C29B-C28B \\sim C29B-C24B \\sim C25B-C24B \\sim C26B-C25B \\sim C27B-C26B
\\sim C27B-C28B \\sim C1B-
 C2B \\sim C2B-C3B \\sim C4B-C3B \\sim C4B-C5B \\sim C6B-C5B \\sim C6B-C1B
 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Ternary CH refined with riding coordinates:
 C1C(H1C), C2C(H2C)
6.b Secondary CH2 refined with riding coordinates:
 C7A(H7AA,H7AB), C10B(H10B,H10C), C14A(H14A,H14B), C14B(H14C,H14D), C15B(H15A,
 H15B), C16B(H16A,H16B), C17B(H17B,H17C), C18B(H18A,H18B), C19B(H19A,H19B),
 C21A(H21A,H21B), C23B(H23A,H23B), C28A(H28A,H28B), C35A(H35A,H35B)
6.c Me refined with riding coordinates:
 C43A(H43A,H43B,H43C)
6.d Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C3B(H3B), C5B(H5B), C6A(H6A), C10A(H10A), C12B(H12B), C13A(H13A),
 C13B(H13B), C17A(H17A), C20A(H20A), C21B(H21C), C22B(H22B), C24A(H24A),
 C26B(H26B), C27A(H27A), C28B(H28C), C31A(H31A), C34A(H34A)
6.e Idealised Me refined as rotating group:
 C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C30B(H30A,H30B,
 H30C), C31B(H31B,H31C,H31D), C32B(H32A,H32B,H32C), C36A(H36A,H36B,H36C),
 C37A(H37A,H37B,H37C), C38A(H38A,H38B,H38C), C40A(H40A,H40B,H40C), C41A(H41A,
 H41B,H41C), C42A(H42A,H42B,H42C), C44A(H44A,H44B,H44C), C45A(H45A,H45B,H45C)
;
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   6514
_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 2.950
_oxdiff_exptl_absorpt_empirical_full_min 0.254
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Ag1B Ag 0.52271(15) 0.33708(5) 0.35142(13) 0.0836(5) Uani 1 1 d . U
Ag2B Ag 0.37698(15) 0.72867(4) 0.64620(10) 0.0768(5) Uani 1 1 d . U
Br1B Br 0.3738(2) 0.27697(8) 0.3453(2) 0.1003(8) Uani 1 1 d . U
Br2B Br 0.25343(16) 0.77181(5) 0.48485(12) 0.0596(5) Uani 1 1 d . U
O1A O 0.8641(11) 0.6360(5) 0.6438(10) 0.069(3) Uani 1 1 d . U
O2A O 0.8485(8) 0.5515(4) 0.2498(9) 0.055(2) Uani 1 1 d . U
O3A O 0.5752(12) 0.6826(5) 0.3394(11) 0.074(3) Uani 1 1 d . U
O4A O 0.4226(12) 0.5248(6) 0.1085(14) 0.090(4) Uani 1 1 d . U
O5A O 0.2119(11) 0.6103(4) 0.3838(12) 0.075(3) Uani 1 1 d . U
O6A O 0.2404(13) 0.4183(4) 0.3614(13) 0.081(4) Uani 1 1 d . U
O7A O 0.2591(11) 0.5195(5) 0.7216(12) 0.077(3) Uani 1 1 d . U
O8A O 0.5712(13) 0.3814(5) 0.7009(14) 0.090(4) Uani 1 1 d . U
O9A O 0.7077(14) 0.5421(5) 0.9044(11) 0.084(4) Uani 1 1 d . U
O10A O 0.8959(13) 0.4591(5) 0.5878(11) 0.077(3) Uani 1 1 d . U
N1B N 0.7167(16) 0.3812(5) 0.2738(13) 0.074(4) Uani 1 1 d . U
N2B N 0.6350(13) 0.4364(5) 0.3388(12) 0.062(3) Uani 1 1 d . U
N3B N 0.5026(13) 0.6491(5) 0.7904(12) 0.067(3) Uani 1 1 d . U
N4B N 0.3943(14) 0.6855(5) 0.8742(11) 0.067(3) Uani 1 1 d . U
C1A C 0.9132(13) 0.5734(6) 0.5426(13) 0.053(3) Uani 1 1 d . U
C1B C 0.7933(17) 0.3319(7) 0.1408(16) 0.089(4) Uani 1 1 d D U
C2A C 0.8598(14) 0.6171(6) 0.5409(13) 0.056(3) Uani 1 1 d . U
C2B C 0.726(2) 0.3414(8) 0.0414(14) 0.094(5) Uani 1 1 d D U
C3A C 0.8067(15) 0.6358(6) 0.4518(14) 0.062(4) Uani 1 1 d . U
H3A H 0.7717 0.6652 0.4545 0.075 Uiso 1 1 calc R .
C3B C 0.772(2) 0.3379(8) -0.0500(19) 0.101(5) Uani 1 1 d D U
H3B H 0.7274 0.3455 -0.1180 0.121 Uiso 1 1 calc R .
C4A C 0.7996(14) 0.6135(6) 0.3509(13) 0.055(3) Uani 1 1 d . U
C4B C 0.882(2) 0.3235(8) -0.0449(19) 0.103(5) Uani 1 1 d D U
C5A C 0.8563(13) 0.5721(6) 0.3489(13) 0.055(3) Uani 1 1 d . U
C5B C 0.946(2) 0.3139(8) 0.0536(17) 0.105(6) Uani 1 1 d D U
H5B H 1.0221 0.3047 0.0581 0.126 Uiso 1 1 calc R .
C6A C 0.9099(12) 0.5521(5) 0.4436(12) 0.050(3) Uani 1 1 d . U
H6A H 0.9457 0.5229 0.4412 0.060 Uiso 1 1 calc R .
C6B C 0.903(2) 0.3173(9) 0.1480(19) 0.102(5) Uani 1 1 d D U
C7A C 0.7279(15) 0.6348(7) 0.2472(15) 0.065(3) Uani 1 1 d . U
H7AA H 0.7309 0.6692 0.2516 0.078 Uiso 1 1 calc R .
H7AB H 0.7581 0.6251 0.1836 0.078 Uiso 1 1 calc R .
C7B C 0.599(3) 0.3585(9) 0.026(3) 0.117(7) Uani 1 1 d . U
H7BA H 0.5811 0.3782 -0.0379 0.176 Uiso 1 1 calc GR .
H7BB H 0.5897 0.3765 0.0898 0.176 Uiso 1 1 calc GR .
H7BC H 0.5495 0.3315 0.0181 0.176 Uiso 1 1 calc GR .
C8A C 0.6121(13) 0.6191(5) 0.2357(13) 0.053(3) Uani 1 1 d . U
C8B C 0.932(3) 0.3182(9) -0.146(2) 0.120(8) Uani 1 1 d . U
H8BA H 0.8993 0.2908 -0.1865 0.180 Uiso 1 1 calc GR .
H8BB H 1.0129 0.3143 -0.1248 0.180 Uiso 1 1 calc GR .
H8BC H 0.9150 0.3460 -0.1908 0.180 Uiso 1 1 calc GR .
C9A C 0.5313(14) 0.6431(6) 0.2804(13) 0.057(3) Uani 1 1 d . U
C9B C 0.987(3) 0.3075(9) 0.254(2) 0.113(7) Uani 1 1 d . U
H9BA H 1.0048 0.3366 0.2942 0.170 Uiso 1 1 calc GR .
H9BB H 1.0553 0.2939 0.2382 0.170 Uiso 1 1 calc GR .
H9BC H 0.9531 0.2856 0.2983 0.170 Uiso 1 1 calc GR .
C10A C 0.4264(15) 0.6292(6) 0.2664(14) 0.061(3) Uani 1 1 d . U
H10A H 0.3758 0.6477 0.2967 0.073 Uiso 1 1 calc R .
C10B C 0.748(2) 0.3341(7) 0.244(2) 0.090(5) Uani 1 1 d . U
H10B H 0.6810 0.3138 0.2354 0.108 Uiso 1 1 calc R .
H10C H 0.8047 0.3213 0.3032 0.108 Uiso 1 1 calc R .
C11A C 0.3857(14) 0.5900(6) 0.2113(13) 0.056(3) Uani 1 1 d . U
C11B C 0.6365(17) 0.3907(5) 0.3239(14) 0.064(4) Uani 1 1 d . U
C12A C 0.4637(15) 0.5634(6) 0.1657(14) 0.061(3) Uani 1 1 d . U
C12B C 0.777(2) 0.4201(6) 0.2582(18) 0.078(5) Uani 1 1 d . U
H12B H 0.8417 0.4217 0.2266 0.094 Uiso 1 1 calc R .
C13A C 0.5711(15) 0.5789(6) 0.1777(13) 0.060(3) Uani 1 1 d . U
H13A H 0.6215 0.5614 0.1448 0.072 Uiso 1 1 calc R .
C13B C 0.7224(18) 0.4566(6) 0.2995(16) 0.072(4) Uani 1 1 d . U
H13B H 0.7412 0.4887 0.3004 0.087 Uiso 1 1 calc R .
C14A C 0.2636(15) 0.5751(7) 0.1930(17) 0.071(4) Uani 1 1 d . U
H14A H 0.2434 0.5582 0.1238 0.086 Uiso 1 1 calc R .
H14B H 0.2150 0.6029 0.1894 0.086 Uiso 1 1 calc R .
C14B C 0.5570(18) 0.4616(7) 0.3894(17) 0.072(4) Uani 1 1 d . U
H14C H 0.5335 0.4413 0.4440 0.087 Uiso 1 1 calc R .
H14D H 0.4897 0.4689 0.3343 0.087 Uiso 1 1 calc R .
C15A C 0.2452(13) 0.5426(6) 0.2888(16) 0.061(3) Uani 1 1 d . U
C15B C 0.6039(15) 0.5068(5) 0.4436(12) 0.054(3) Uani 1 1 d . U
H15A H 0.6759 0.5003 0.4929 0.065 Uiso 1 1 calc R .
H15B H 0.6185 0.5289 0.3880 0.065 Uiso 1 1 calc R .
C16A C 0.2215(13) 0.5626(6) 0.3858(16) 0.061(3) Uani 1 1 d . U
C16B C 0.5243(15) 0.5289(6) 0.5066(15) 0.061(4) Uani 1 1 d . U
H16A H 0.5066 0.5063 0.5598 0.073 Uiso 1 1 calc R .
H16B H 0.4537 0.5370 0.4568 0.073 Uiso 1 1 calc R .
C17A C 0.2040(13) 0.5342(5) 0.4621(16) 0.059(3) Uani 1 1 d . U
H17A H 0.1845 0.5477 0.5244 0.071 Uiso 1 1 calc R .
C17B C 0.5743(15) 0.5723(6) 0.5646(14) 0.059(4) Uani 1 1 d . U
H17B H 0.6498 0.5648 0.6062 0.071 Uiso 1 1 calc R .
H17C H 0.5830 0.5961 0.5104 0.071 Uiso 1 1 calc R .
C18A C 0.2118(14) 0.4867(6) 0.4592(16) 0.062(3) Uani 1 1 d . U
C18B C 0.5056(17) 0.5924(6) 0.6399(15) 0.066(4) Uani 1 1 d . U
H18A H 0.4928 0.5682 0.6917 0.079 Uiso 1 1 calc R .
H18B H 0.4319 0.6021 0.5981 0.079 Uiso 1 1 calc R .
C19A C 0.2367(18) 0.4676(6) 0.3648(17) 0.071(4) Uani 1 1 d . U
C19B C 0.5643(19) 0.6351(7) 0.7031(17) 0.075(4) Uani 1 1 d . U
H19A H 0.6426 0.6270 0.7356 0.090 Uiso 1 1 calc R .
H19B H 0.5655 0.6614 0.6530 0.090 Uiso 1 1 calc R .
C20A C 0.2526(15) 0.4953(6) 0.2796(17) 0.067(4) Uani 1 1 d . U
H20A H 0.2685 0.4818 0.2159 0.080 Uiso 1 1 calc R .
C20B C 0.4291(17) 0.6850(6) 0.7754(14) 0.063(3) Uani 1 1 d . U
C21A C 0.1996(18) 0.4545(6) 0.5518(19) 0.076(4) Uani 1 1 d . U
H21A H 0.1798 0.4229 0.5236 0.091 Uiso 1 1 calc R .
H21B H 0.1384 0.4659 0.5862 0.091 Uiso 1 1 calc R .
C21B C 0.510(2) 0.6278(7) 0.8904(16) 0.077(5) Uani 1 1 d . U
H21C H 0.5561 0.6020 0.9166 0.092 Uiso 1 1 calc R .
C22A C 0.3103(17) 0.4526(6) 0.6367(18) 0.071(3) Uani 1 1 d . U
C22B C 0.4410(16) 0.6499(6) 0.9427(15) 0.065(4) Uani 1 1 d . U
H22B H 0.4267 0.6429 1.0121 0.078 Uiso 1 1 calc R .
C23A C 0.3347(15) 0.4867(6) 0.7139(16) 0.067(3) Uani 1 1 d . U
C23B C 0.3159(18) 0.7216(6) 0.9064(14) 0.068(4) Uani 1 1 d . U
H23A H 0.3617 0.7462 0.9487 0.082 Uiso 1 1 calc R .
H23B H 0.2736 0.7363 0.8400 0.082 Uiso 1 1 calc R .
C24A C 0.4476(16) 0.4876(7) 0.7858(17) 0.071(4) Uani 1 1 d . U
H24A H 0.4680 0.5119 0.8368 0.085 Uiso 1 1 calc R .
C24B C 0.2371(17) 0.7047(6) 0.9681(14) 0.075(4) Uani 1 1 d D U
C25A C 0.5214(16) 0.4523(6) 0.7761(17) 0.069(3) Uani 1 1 d . U
C25B C 0.2538(18) 0.7125(7) 1.0789(14) 0.082(4) Uani 1 1 d D U
C26A C 0.4913(17) 0.4178(7) 0.6982(19) 0.076(4) Uani 1 1 d . U
C26B C 0.1784(18) 0.6978(8) 1.141(2) 0.096(5) Uani 1 1 d D U
H26B H 0.1884 0.7047 1.2157 0.115 Uiso 1 1 calc R .
C27A C 0.3878(18) 0.4191(7) 0.628(2) 0.080(4) Uani 1 1 d . U
H27A H 0.3706 0.3962 0.5731 0.096 Uiso 1 1 calc R .
C27B C 0.087(2) 0.6723(10) 1.087(2) 0.116(6) Uani 1 1 d D U
C28A C 0.6361(17) 0.4550(8) 0.8516(17) 0.079(4) Uani 1 1 d . U
H28A H 0.6295 0.4722 0.9178 0.094 Uiso 1 1 calc R .
H28B H 0.6633 0.4232 0.8726 0.094 Uiso 1 1 calc R .
C28B C 0.066(2) 0.6635(9) 0.978(2) 0.107(6) Uani 1 1 d D U
H28C H 0.0008 0.6473 0.9443 0.129 Uiso 1 1 calc R .
C29A C 0.7195(17) 0.4797(7) 0.7951(15) 0.069(4) Uani 1 1 d . U
C29B C 0.1434(17) 0.6790(7) 0.919(2) 0.096(5) Uani 1 1 d D U
C30A C 0.7550(18) 0.5227(7) 0.8263(16) 0.074(4) Uani 1 1 d . U
C30B C 0.3574(19) 0.7370(8) 1.1347(18) 0.088(5) Uani 1 1 d . U
H30A H 0.4234 0.7197 1.1235 0.133 Uiso 1 1 calc GR .
H30B H 0.3575 0.7389 1.2121 0.133 Uiso 1 1 calc GR .
H30C H 0.3591 0.7685 1.1053 0.133 Uiso 1 1 calc GR .
C31A C 0.8389(17) 0.5460(7) 0.7781(16) 0.072(4) Uani 1 1 d . U
H31A H 0.8641 0.5765 0.7999 0.086 Uiso 1 1 calc R .
C31B C -0.011(3) 0.6506(17) 1.131(4) 0.159(12) Uani 1 1 d . U
H31B H -0.0725 0.6732 1.1240 0.239 Uiso 1 1 calc GR .
H31C H 0.0139 0.6422 1.2064 0.239 Uiso 1 1 calc GR .
H31D H -0.0379 0.6227 1.0888 0.239 Uiso 1 1 calc GR .
C32A C 0.8812(15) 0.5222(6) 0.6982(14) 0.060(3) Uani 1 1 d . U
C32B C 0.125(3) 0.6685(12) 0.792(3) 0.123(8) Uani 1 1 d . U
H32A H 0.1060 0.6975 0.7515 0.184 Uiso 1 1 calc GR .
H32B H 0.0644 0.6460 0.7715 0.184 Uiso 1 1 calc GR .
H32C H 0.1943 0.6557 0.7748 0.184 Uiso 1 1 calc GR .
C33A C 0.8501(15) 0.4794(6) 0.6689(13) 0.061(3) Uani 1 1 d . U
C34A C 0.7694(17) 0.4571(7) 0.7166(15) 0.071(4) Uani 1 1 d . U
H34A H 0.7477 0.4262 0.6959 0.085 Uiso 1 1 calc R .
C35A C 0.9675(14) 0.5488(7) 0.6455(14) 0.062(3) Uani 1 1 d . U
H35A H 1.0068 0.5720 0.6972 0.074 Uiso 1 1 calc R .
H35B H 1.0240 0.5266 0.6293 0.074 Uiso 1 1 calc R .
C36A C 0.831(2) 0.6824(8) 0.6446(18) 0.089(6) Uani 1 1 d . U
H36A H 0.8617 0.6998 0.5903 0.134 Uiso 1 1 calc GR .
H36B H 0.8593 0.6958 0.7159 0.134 Uiso 1 1 calc GR .
H36C H 0.7493 0.6843 0.6280 0.134 Uiso 1 1 calc GR .
C37A C 0.9416(15) 0.5238(8) 0.2338(17) 0.074(5) Uani 1 1 d . U
H37A H 0.9321 0.5153 0.1576 0.111 Uiso 1 1 calc GR .
H37B H 0.9456 0.4955 0.2776 0.111 Uiso 1 1 calc GR .
H37C H 1.0109 0.5417 0.2553 0.111 Uiso 1 1 calc GR .
C38A C 0.506(2) 0.7030(7) 0.4080(15) 0.083(5) Uani 1 1 d . U
H38A H 0.4448 0.7204 0.3638 0.124 Uiso 1 1 calc GR .
H38B H 0.5516 0.7241 0.4598 0.124 Uiso 1 1 calc GR .
H38C H 0.4755 0.6783 0.4470 0.124 Uiso 1 1 calc GR .
C39A C 0.497(2) 0.4936(9) 0.078(2) 0.093(7) Uani 1 1 d . U
C40A C 0.176(2) 0.6306(7) 0.476(2) 0.086(6) Uani 1 1 d . U
H40A H 0.0973 0.6224 0.4738 0.130 Uiso 1 1 calc GR .
H40B H 0.1830 0.6645 0.4734 0.130 Uiso 1 1 calc GR .
H40C H 0.2221 0.6187 0.5423 0.130 Uiso 1 1 calc GR .
C41A C 0.244(3) 0.3980(8) 0.261(2) 0.112(8) Uani 1 1 d . U
H41A H 0.1953 0.4154 0.2040 0.168 Uiso 1 1 calc GR .
H41B H 0.2187 0.3657 0.2610 0.168 Uiso 1 1 calc GR .
H41C H 0.3211 0.3988 0.2493 0.168 Uiso 1 1 calc GR .
C42A C 0.276(2) 0.5509(9) 0.807(2) 0.094(7) Uani 1 1 d . U
H42A H 0.2156 0.5739 0.7955 0.141 Uiso 1 1 calc GR .
H42B H 0.3479 0.5667 0.8104 0.141 Uiso 1 1 calc GR .
H42C H 0.2765 0.5341 0.8743 0.141 Uiso 1 1 calc GR .
C43A C 0.529(2) 0.3391(9) 0.648(2) 0.106(7) Uani 1 1 d . U
H43A H 0.5899 0.3163 0.6540 0.159 Uiso 1 1 calc R .
H43B H 0.4696 0.3266 0.6816 0.159 Uiso 1 1 calc R .
H43C H 0.4991 0.3454 0.5716 0.159 Uiso 1 1 calc R .
C44A C 0.790(3) 0.5811(12) 0.972(2) 0.123(9) Uani 1 1 d . U
H44A H 0.7754 0.6115 0.9373 0.185 Uiso 1 1 calc GR .
H44B H 0.8685 0.5724 0.9739 0.185 Uiso 1 1 calc GR .
H44C H 0.7771 0.5828 1.0459 0.185 Uiso 1 1 calc GR .
C45A C 0.867(2) 0.4119(8) 0.561(2) 0.092(6) Uani 1 1 d . U
H45A H 0.9078 0.4012 0.5058 0.138 Uiso 1 1 calc GR .
H45B H 0.7864 0.4096 0.5324 0.138 Uiso 1 1 calc GR .
H45C H 0.8870 0.3924 0.6251 0.138 Uiso 1 1 calc GR .
Cl1C Cl 0.6175(9) 0.7460(5) 1.0421(11) 0.176(4) Uani 1 1 d D U
Cl2C Cl 0.7303(10) 0.8235(3) 0.9761(10) 0.155(3) Uani 1 1 d D U
Cl3C Cl 0.8118(10) 0.7301(4) 0.9514(10) 0.160(3) Uani 1 1 d D U
C1C C 0.691(2) 0.7655(6) 0.944(3) 0.159(8) Uani 1 1 d D U
H1C H 0.6424 0.7636 0.8703 0.191 Uiso 1 1 calc R .
Cl4C Cl 1.0790(7) 0.5178(3) 0.9831(7) 0.121(2) Uani 1 1 d D U
Cl5C Cl 0.9763(11) 0.4303(4) 1.0083(10) 0.164(4) Uani 1 1 d D U
Cl6C Cl 1.1300(14) 0.4384(4) 0.8656(15) 0.223(8) Uani 1 1 d D U
C2C C 1.025(3) 0.4666(6) 0.918(2) 0.132(8) Uani 1 1 d D U
H2C H 0.9620 0.4746 0.8581 0.158 Uiso 1 1 calc R .
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'
Br Br -0.6763 1.2805 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 5 0 0.0282
-1 -16 -3 0.0414
-1 -5 -5 0.0435
2 -1 -5 0.0375
4 -5 1 0.0258
-4 5 -1 0.0258
-2 1 5 0.0495
-1 -5 0 0.0542
1 5 5 0.0435
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_3
Br1B Ag1B Ag2B 67.55(8) 2_646
C11B Ag1B Ag2B 115.0(5) 2_646
C11B Ag1B Br1B 168.8(5) .
Br2B Ag2B Ag1B 73.59(5) 2_656
C20B Ag2B Ag1B 120.4(5) 2_656
C20B Ag2B Br2B 162.5(6) .
C36A O1A C2A 114.8(16) .
C5A O2A C37A 117.0(13) .
C9A O3A C38A 116.2(15) .
C12A O4A C39A 118.9(15) .
C16A O5A C40A 115.2(16) .
C41A O6A C19A 116.8(18) .
C23A O7A C42A 121.0(17) .
C26A O8A C43A 115.6(18) .
C30A O9A C44A 110.9(19) .
C33A O10A C45A 117.5(16) .
C11B N1B C10B 125.3(15) .
C11B N1B C12B 112.2(15) .
C12B N1B C10B 122.4(17) .
C11B N2B C13B 109.3(15) .
C11B N2B C14B 126.0(15) .
C13B N2B C14B 124.7(14) .
C20B N3B C19B 120.9(16) .
C20B N3B C21B 112.6(16) .
C21B N3B C19B 126.5(16) .
C20B N4B C23B 124.5(13) .
C22B N4B C20B 113.0(14) .
C22B N4B C23B 122.5(13) .
C2A C1A C35A 123.3(15) .
C6A C1A C2A 116.5(15) .
C6A C1A C35A 120.1(15) .
C2B C1B C6B 121(2) .
C2B C1B C10B 121.2(19) .
C6B C1B C10B 117.9(19) .
O1A C2A C1A 113.4(15) .
C3A C2A O1A 124.5(16) .
C3A C2A C1A 122.0(15) .
C1B C2B C7B 123.8(19) .
C3B C2B C1B 118(2) .
C3B C2B C7B 118(2) .
C2A C3A H3A 119.2 .
C2A C3A C4A 121.7(17) .
C4A C3A H3A 119.2 .
C2B C3B H3B 119.1 .
C2B C3B C4B 122(2) .
C4B C3B H3B 119.1 .
C3A C4A C7A 120.5(15) .
C5A C4A C3A 117.8(16) .
C5A C4A C7A 121.7(15) .
C3B C4B C8B 122(2) .
C5B C4B C3B 119(2) .
C5B C4B C8B 119(2) .
O2A C5A C4A 116.4(15) .
O2A C5A C6A 123.5(15) .
C6A C5A C4A 120.0(15) .
C4B C5B H5B 119.5 .
C4B C5B C6B 121(2) .
C6B C5B H5B 119.5 .
C1A C6A H6A 119.1 .
C5A C6A C1A 121.9(15) .
C5A C6A H6A 119.1 .
C1B C6B C5B 119(2) .
C1B C6B C9B 125.0(19) .
C5B C6B C9B 116(2) .
C4A C7A H7AA 109.8 .
C4A C7A H7AB 109.8 .
H7AA C7A H7AB 108.2 .
C8A C7A C4A 109.6(14) .
C8A C7A H7AA 109.8 .
C8A C7A H7AB 109.8 .
C2B C7B H7BA 109.5 .
C2B C7B H7BB 109.5 .
C2B C7B H7BC 109.5 .
H7BA C7B H7BB 109.5 .
H7BA C7B H7BC 109.5 .
H7BB C7B H7BC 109.5 .
C9A C8A C7A 123.1(16) .
C13A C8A C7A 122.9(15) .
C13A C8A C9A 114.0(15) .
C4B C8B H8BA 109.5 .
C4B C8B H8BB 109.5 .
C4B C8B H8BC 109.5 .
H8BA C8B H8BB 109.5 .
H8BA C8B H8BC 109.5 .
H8BB C8B H8BC 109.5 .
O3A C9A C8A 112.7(14) .
C10A C9A O3A 125.0(15) .
C10A C9A C8A 122.3(16) .
C6B C9B H9BA 109.5 .
C6B C9B H9BB 109.5 .
C6B C9B H9BC 109.5 .
H9BA C9B H9BB 109.5 .
H9BA C9B H9BC 109.5 .
H9BB C9B H9BC 109.5 .
C9A C10A H10A 117.8 .
C9A C10A C11A 124.4(17) .
C11A C10A H10A 117.8 .
N1B C10B C1B 114.6(17) .
N1B C10B H10B 108.6 .
N1B C10B H10C 108.6 .
C1B C10B H10B 108.6 .
C1B C10B H10C 108.6 .
H10B C10B H10C 107.6 .
C10A C11A C12A 116.4(16) .
C10A C11A C14A 123.8(16) .
C12A C11A C14A 119.8(16) .
N1B C11B Ag1B 120.1(12) .
N1B C11B N2B 108.1(15) .
N2B C11B Ag1B 131.3(14) .
O4A C12A C11A 116.5(15) .
C13A C12A O4A 124.7(16) .
C13A C12A C11A 118.8(16) .
N1B C12B H12B 127.9 .
N1B C12B C13B 104.3(17) .
C13B C12B H12B 127.9 .
C8A C13A H13A 117.9 .
C12A C13A C8A 124.1(16) .
C12A C13A H13A 117.9 .
N2B C13B C12B 106.1(15) .
N2B C13B H13B 127.0 .
C12B C13B H13B 127.0 .
C11A C14A H14A 109.8 .
C11A C14A H14B 109.8 .
C11A C14A C15A 109.3(15) .
H14A C14A H14B 108.3 .
C15A C14A H14A 109.8 .
C15A C14A H14B 109.8 .
N2B C14B H14C 108.8 .
N2B C14B H14D 108.8 .
N2B C14B C15B 114.0(15) .
H14C C14B H14D 107.7 .
C15B C14B H14C 108.8 .
C15B C14B H14D 108.8 .
C16A C15A C14A 120.1(15) .
C20A C15A C14A 120.1(18) .
C20A C15A C16A 119.9(18) .
C14B C15B H15A 109.2 .
C14B C15B H15B 109.2 .
H15A C15B H15B 107.9 .
C16B C15B C14B 111.9(14) .
C16B C15B H15A 109.2 .
C16B C15B H15B 109.2 .
O5A C16A C15A 114.4(17) .
C17A C16A O5A 127.5(18) .
C17A C16A C15A 117.9(16) .
C15B C16B H16A 109.4 .
C15B C16B H16B 109.4 .
C15B C16B C17B 111.3(14) .
H16A C16B H16B 108.0 .
C17B C16B H16A 109.4 .
C17B C16B H16B 109.4 .
C16A C17A H17A 117.3 .
C16A C17A C18A 125.3(19) .
C18A C17A H17A 117.3 .
C16B C17B H17B 108.8 .
C16B C17B H17C 108.8 .
H17B C17B H17C 107.7 .
C18B C17B C16B 113.8(15) .
C18B C17B H17B 108.8 .
C18B C17B H17C 108.8 .
C17A C18A C19A 116.2(18) .
C17A C18A C21A 124.6(18) .
C19A C18A C21A 119.2(16) .
C17B C18B H18A 109.3 .
C17B C18B H18B 109.3 .
C17B C18B C19B 111.8(16) .
H18A C18B H18B 107.9 .
C19B C18B H18A 109.3 .
C19B C18B H18B 109.3 .
C18A C19A O6A 115.5(17) .
C20A C19A O6A 122.8(18) .
C20A C19A C18A 121.7(16) .
N3B C19B C18B 110.0(15) .
N3B C19B H19A 109.7 .
N3B C19B H19B 109.7 .
C18B C19B H19A 109.7 .
C18B C19B H19B 109.7 .
H19A C19B H19B 108.2 .
C15A C20A C19A 118.9(19) .
C15A C20A H20A 120.5 .
C19A C20A H20A 120.5 .
N3B C20B Ag2B 131.8(13) .
N3B C20B N4B 101.1(14) .
N4B C20B Ag2B 127.1(12) .
C18A C21A H21A 109.5 .
C18A C21A H21B 109.5 .
C18A C21A C22A 110.6(16) .
H21A C21A H21B 108.1 .
C22A C21A H21A 109.5 .
C22A C21A H21B 109.5 .
N3B C21B H21C 126.1 .
C22B C21B N3B 107.9(17) .
C22B C21B H21C 126.1 .
C23A C22A C21A 120.3(17) .
C27A C22A C21A 119(2) .
C27A C22A C23A 120(2) .
N4B C22B H22B 127.3 .
C21B C22B N4B 105.3(16) .
C21B C22B H22B 127.3 .
O7A C23A C22A 119.9(18) .
O7A C23A C24A 120.6(18) .
C22A C23A C24A 119.4(17) .
N4B C23B H23A 108.3 .
N4B C23B H23B 108.3 .
H23A C23B H23B 107.4 .
C24B C23B N4B 116.0(14) .
C24B C23B H23A 108.3 .
C24B C23B H23B 108.3 .
C23A C24A H24A 120.9 .
C25A C24A C23A 118(2) .
C25A C24A H24A 120.9 .
C25B C24B C23B 120.7(17) .
C25B C24B C29B 119(2) .
C29B C24B C23B 120.6(17) .
C24A C25A C26A 120(2) .
C24A C25A C28A 116(2) .
C26A C25A C28A 123.9(17) .
C24B C25B C30B 119.6(18) .
C26B C25B C24B 123(2) .
C26B C25B C30B 117.8(19) .
C25A C26A O8A 114.9(19) .
C27A C26A O8A 124(2) .
C27A C26A C25A 120.7(18) .
C25B C26B H26B 122.1 .
C25B C26B C27B 116(2) .
C27B C26B H26B 122.1 .
C22A C27A C26A 121(2) .
C22A C27A H27A 119.3 .
C26A C27A H27A 119.3 .
C26B C27B C31B 130(3) .
C28B C27B C26B 124(3) .
C28B C27B C31B 106(3) .
C25A C28A H28A 109.7 .
C25A C28A H28B 109.7 .
H28A C28A H28B 108.2 .
C29A C28A C25A 109.9(15) .
C29A C28A H28A 109.7 .
C29A C28A H28B 109.7 .
C27B C28B H28C 120.8 .
C27B C28B C29B 118(3) .
C29B C28B H28C 120.8 .
C30A C29A C28A 119.7(18) .
C30A C29A C34A 118.0(18) .
C34A C29A C28A 122.0(19) .
C24B C29B C32B 119(2) .
C28B C29B C24B 121(2) .
C28B C29B C32B 120(2) .
O9A C30A C31A 123(2) .
C29A C30A O9A 115.7(19) .
C29A C30A C31A 120.9(18) .
C25B C30B H30A 109.5 .
C25B C30B H30B 109.5 .
C25B C30B H30C 109.5 .
H30A C30B H30B 109.5 .
H30A C30B H30C 109.5 .
H30B C30B H30C 109.5 .
C30A C31A H31A 121.1 .
C32A C31A C30A 118(2) .
C32A C31A H31A 121.1 .
C27B C31B H31B 109.5 .
C27B C31B H31C 109.5 .
C27B C31B H31D 109.5 .
H31B C31B H31C 109.5 .
H31B C31B H31D 109.5 .
H31C C31B H31D 109.5 .
C31A C32A C35A 116.4(17) .
C33A C32A C31A 122.2(18) .
C33A C32A C35A 121.4(15) .
C29B C32B H32A 109.5 .
C29B C32B H32B 109.5 .
C29B C32B H32C 109.5 .
H32A C32B H32B 109.5 .
H32A C32B H32C 109.5 .
H32B C32B H32C 109.5 .
O10A C33A C34A 122.7(17) .
C32A C33A O10A 117.7(16) .
C32A C33A C34A 119.5(17) .
C29A C34A H34A 119.2 .
C33A C34A C29A 121.5(19) .
C33A C34A H34A 119.2 .
C1A C35A C32A 112.3(13) .
C1A C35A H35A 109.1 .
C1A C35A H35B 109.1 .
C32A C35A H35A 109.1 .
C32A C35A H35B 109.1 .
H35A C35A H35B 107.9 .
O1A C36A H36A 109.5 .
O1A C36A H36B 109.5 .
O1A C36A H36C 109.5 .
H36A C36A H36B 109.5 .
H36A C36A H36C 109.5 .
H36B C36A H36C 109.5 .
O2A C37A H37A 109.5 .
O2A C37A H37B 109.5 .
O2A C37A H37C 109.5 .
H37A C37A H37B 109.5 .
H37A C37A H37C 109.5 .
H37B C37A H37C 109.5 .
O3A C38A H38A 109.5 .
O3A C38A H38B 109.5 .
O3A C38A H38C 109.5 .
H38A C38A H38B 109.5 .
H38A C38A H38C 109.5 .
H38B C38A H38C 109.5 .
O5A C40A H40A 109.5 .
O5A C40A H40B 109.5 .
O5A C40A H40C 109.5 .
H40A C40A H40B 109.5 .
H40A C40A H40C 109.5 .
H40B C40A H40C 109.5 .
O6A C41A H41A 109.5 .
O6A C41A H41B 109.5 .
O6A C41A H41C 109.5 .
H41A C41A H41B 109.5 .
H41A C41A H41C 109.5 .
H41B C41A H41C 109.5 .
O7A C42A H42A 109.5 .
O7A C42A H42B 109.5 .
O7A C42A H42C 109.5 .
H42A C42A H42B 109.5 .
H42A C42A H42C 109.5 .
H42B C42A H42C 109.5 .
O8A C43A H43A 109.5 .
O8A C43A H43B 109.5 .
O8A C43A H43C 109.5 .
H43A C43A H43B 109.5 .
H43A C43A H43C 109.5 .
H43B C43A H43C 109.5 .
O9A C44A H44A 109.5 .
O9A C44A H44B 109.5 .
O9A C44A H44C 109.5 .
H44A C44A H44B 109.5 .
H44A C44A H44C 109.5 .
H44B C44A H44C 109.5 .
O10A C45A H45A 109.5 .
O10A C45A H45B 109.5 .
O10A C45A H45C 109.5 .
H45A C45A H45B 109.5 .
H45A C45A H45C 109.5 .
H45B C45A H45C 109.5 .
Cl1C C1C Cl2C 106.9(16) .
Cl1C C1C Cl3C 108.1(15) .
Cl1C C1C H1C 110.6 .
Cl2C C1C Cl3C 110.0(15) .
Cl2C C1C H1C 110.6 .
Cl3C C1C H1C 110.6 .
Cl4C C2C Cl6C 109.5(14) .
Cl4C C2C H2C 109.0 .
Cl5C C2C Cl4C 110.1(13) .
Cl5C C2C Cl6C 110.1(15) .
Cl5C C2C H2C 109.0 .
Cl6C C2C H2C 109.0 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1B Ag2B 3.345(2) 2_646
Ag1B Br1B 2.497(3) .
Ag1B C11B 2.147(17) .
Ag2B Ag1B 3.345(2) 2_656
Ag2B Br2B 2.602(2) .
Ag2B C20B 2.061(17) .
O1A C2A 1.403(19) .
O1A C36A 1.39(2) .
O2A C5A 1.37(2) .
O2A C37A 1.43(2) .
O3A C9A 1.41(2) .
O3A C38A 1.45(2) .
O4A C12A 1.37(2) .
O4A C39A 1.38(3) .
O5A C16A 1.37(2) .
O5A C40A 1.45(3) .
O6A C19A 1.42(2) .
O6A C41A 1.40(3) .
O7A C23A 1.34(2) .
O7A C42A 1.39(3) .
O8A C26A 1.42(2) .
O8A C43A 1.43(3) .
O9A C30A 1.36(2) .
O9A C44A 1.63(4) .
O10A C33A 1.39(2) .
O10A C45A 1.43(3) .
N1B C10B 1.48(2) .
N1B C11B 1.29(2) .
N1B C12B 1.38(2) .
N2B C11B 1.33(2) .
N2B C13B 1.39(2) .
N2B C14B 1.44(2) .
N3B C19B 1.51(2) .
N3B C20B 1.36(2) .
N3B C21B 1.39(2) .
N4B C20B 1.40(2) .
N4B C22B 1.39(2) .
N4B C23B 1.52(2) .
C1A C2A 1.41(2) .
C1A C6A 1.39(2) .
C1A C35A 1.51(2) .
C1B C2B 1.388(17) .
C1B C6B 1.390(17) .
C1B C10B 1.51(3) .
C2A C3A 1.30(3) .
C2B C3B 1.386(17) .
C2B C7B 1.59(4) .
C3A H3A 0.9500 .
C3A C4A 1.42(2) .
C3B H3B 0.9500 .
C3B C4B 1.388(17) .
C4A C5A 1.38(2) .
C4A C7A 1.55(3) .
C4B C5B 1.367(17) .
C4B C8B 1.53(3) .
C5A C6A 1.37(2) .
C5B H5B 0.9500 .
C5B C6B 1.402(17) .
C6A H6A 0.9500 .
C6B C9B 1.55(4) .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C7A C8A 1.46(2) .
C7B H7BA 0.9800 .
C7B H7BB 0.9800 .
C7B H7BC 0.9800 .
C8A C9A 1.41(2) .
C8A C13A 1.41(2) .
C8B H8BA 0.9800 .
C8B H8BB 0.9800 .
C8B H8BC 0.9800 .
C9A C10A 1.32(2) .
C9B H9BA 0.9800 .
C9B H9BB 0.9800 .
C9B H9BC 0.9800 .
C10A H10A 0.9500 .
C10A C11A 1.37(2) .
C10B H10B 0.9900 .
C10B H10C 0.9900 .
C11A C12A 1.43(2) .
C11A C14A 1.52(3) .
C12A C13A 1.36(2) .
C12B H12B 0.9500 .
C12B C13B 1.40(3) .
C13A H13A 0.9500 .
C13B H13B 0.9500 .
C14A H14A 0.9900 .
C14A H14B 0.9900 .
C14A C15A 1.58(3) .
C14B H14C 0.9900 .
C14B H14D 0.9900 .
C14B C15B 1.53(2) .
C15A C16A 1.44(3) .
C15A C20A 1.37(2) .
C15B H15A 0.9900 .
C15B H15B 0.9900 .
C15B C16B 1.51(2) .
C16A C17A 1.31(3) .
C16B H16A 0.9900 .
C16B H16B 0.9900 .
C16B C17B 1.51(2) .
C17A H17A 0.9500 .
C17A C18A 1.37(2) .
C17B H17B 0.9900 .
C17B H17C 0.9900 .
C17B C18B 1.50(2) .
C18A C19A 1.40(3) .
C18A C21A 1.52(3) .
C18B H18A 0.9900 .
C18B H18B 0.9900 .
C18B C19B 1.56(2) .
C19A C20A 1.38(3) .
C19B H19A 0.9900 .
C19B H19B 0.9900 .
C20A H20A 0.9500 .
C21A H21A 0.9900 .
C21A H21B 0.9900 .
C21A C22A 1.55(3) .
C21B H21C 0.9500 .
C21B C22B 1.33(3) .
C22A C23A 1.37(3) .
C22A C27A 1.37(3) .
C22B H22B 0.9500 .
C23A C24A 1.49(3) .
C23B H23A 0.9900 .
C23B H23B 0.9900 .
C23B C24B 1.44(3) .
C24A H24A 0.9500 .
C24A C25A 1.38(3) .
C24B C25B 1.395(16) .
C24B C29B 1.401(16) .
C25A C26A 1.40(3) .
C25A C28A 1.53(3) .
C25B C26B 1.388(16) .
C25B C30B 1.50(3) .
C26A C27A 1.39(3) .
C26B H26B 0.9500 .
C26B C27B 1.399(17) .
C27A H27A 0.9500 .
C27B C28B 1.375(17) .
C27B C31B 1.54(4) .
C28A H28A 0.9900 .
C28A H28B 0.9900 .
C28A C29A 1.53(3) .
C28B H28C 0.9500 .
C28B C29B 1.388(17) .
C29A C30A 1.34(3) .
C29A C34A 1.42(3) .
C29B C32B 1.61(4) .
C30A C31A 1.45(3) .
C30B H30A 0.9800 .
C30B H30B 0.9800 .
C30B H30C 0.9800 .
C31A H31A 0.9500 .
C31A C32A 1.40(3) .
C31B H31B 0.9800 .
C31B H31C 0.9800 .
C31B H31D 0.9800 .
C32A C33A 1.32(3) .
C32A C35A 1.55(2) .
C32B H32A 0.9800 .
C32B H32B 0.9800 .
C32B H32C 0.9800 .
C33A C34A 1.41(3) .
C34A H34A 0.9500 .
C35A H35A 0.9900 .
C35A H35B 0.9900 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
C37A H37A 0.9800 .
C37A H37B 0.9800 .
C37A H37C 0.9800 .
C38A H38A 0.9800 .
C38A H38B 0.9800 .
C38A H38C 0.9800 .
C40A H40A 0.9800 .
C40A H40B 0.9800 .
C40A H40C 0.9800 .
C41A H41A 0.9800 .
C41A H41B 0.9800 .
C41A H41C 0.9800 .
C42A H42A 0.9800 .
C42A H42B 0.9800 .
C42A H42C 0.9800 .
C43A H43A 0.9800 .
C43A H43B 0.9800 .
C43A H43C 0.9800 .
C44A H44A 0.9800 .
C44A H44B 0.9800 .
C44A H44C 0.9800 .
C45A H45A 0.9800 .
C45A H45B 0.9800 .
C45A H45C 0.9800 .
Cl1C C1C 1.76(2) .
Cl2C C1C 1.76(2) .
Cl3C C1C 1.779(19) .
C1C H1C 1.0000 .
Cl4C C2C 1.749(17) .
Cl5C C2C 1.734(18) .
Cl6C C2C 1.752(19) .
C2C H2C 1.0000 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.157 0.298 0.650 192 68 ' '
2 -0.158 0.798 0.350 191 68 ' '
3 0.016 0.411 0.382 7 1 ' '
4 0.984 0.911 0.618 7 1 ' '
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
1.0048 4.9967 0.0022 0.0431 -0.2557 -0.1456
-1.0104 -15.9889 -3.0081 -0.0301 0.5538 0.7759
-0.9988 -4.9835 -5.0074 -0.3021 -0.0100 0.6436
2.0062 -0.9936 -5.0034 -0.0044 -0.3197 0.5384
3.9969 -5.0162 1.0037 0.6071 0.0699 0.0716
-3.9969 5.0162 -1.0037 -0.6071 -0.0699 -0.0716
-2.0062 0.9936 5.0034 0.0044 0.3197 -0.5384
-1.0048 -4.9967 -0.0022 -0.0431 0.2557 0.1456
0.9988 4.9835 5.0074 0.3021 0.0100 -0.6436
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 2 0 3.075
0 0 1 3.561
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.803(17)
2 0.197(17)
