#------------------------------------------------------------------------------
#$Date: 2019-11-10 19:29:50 +0200 (Sun, 10 Nov 2019) $
#$Revision: 226043 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/60/4516002.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_4516002
loop_
_publ_author_name
'Liu, Qing-Xiang'
'Hu, Ze-Liang'
'Yu, Shao-Cong'
'Zhao, Zhi-Xiang'
'Wei, Deng-Che'
'Li, Hui-Long'
_publ_section_title
;
 NHC Pd(II) and Ag(I) Complexes: Synthesis, Structure, and Catalytic
 Activity in Three Types of C-C Coupling Reactions.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              4035
_journal_page_last               4047
_journal_paper_doi               10.1021/acsomega.8b00205
_journal_volume                  3
_journal_year                    2018
_chemical_formula_moiety         'Ag2 Br4, C40 H40 N4'
_chemical_formula_sum            'C40 H40 Ag2 Br4 N4'
_chemical_formula_weight         1112.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2018-03-13
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2018.02.02 svn.r3481 for OlexSys, GUI svn.r5470)
;
_cell_angle_alpha                100.166(4)
_cell_angle_beta                 103.867(4)
_cell_angle_gamma                110.924(4)
_cell_formula_units_Z            2
_cell_length_a                   11.398(3)
_cell_length_b                   13.023(3)
_cell_length_c                   18.513(4)
_cell_measurement_reflns_used    2938
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.17
_cell_measurement_theta_min      2.45
_cell_volume                     2385.6(10)
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            12321
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.030
_diffrn_reflns_theta_max         25.030
_diffrn_reflns_theta_min         1.749
_exptl_absorpt_coefficient_mu    4.199
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.548
_exptl_crystal_description       block
_exptl_crystal_F_000             1084
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
TITL 081023a   P -1         R = 0.14
CELL   11.3980   13.0230   18.5130    100.17    103.87    110.92
SPGR P-1
# Solvent Accessible Volume =     592.7
# Electrons Found in S.A.V. =     170.3
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.626 0.764 0.030 !       9.30 eA-3
C102 0.872 0.165 0.317 !       4.76 eA-3
C103 0.922 0.318 0.341 !       4.59 eA-3
C104 0.751 0.583 0.364 !       4.45 eA-3
Q105 0.158 0.075 0.394 !       4.18 eA-3
C106 0.862 0.334 0.279 !       4.02 eA-3
C107 0.755 0.919 0.072 !       3.73 eA-3
C108 0.848 0.290 0.328 !       3.54 eA-3
Q109 0.154 1.008 0.470 !       3.49 eA-3
Q110 0.872 0.849 0.405 !       3.44 eA-3
Q111 0.980 1.004 0.315 !       3.28 eA-3
C112 0.517 0.741 0.018 !       2.54 eA-3
C113 0.880 0.342 0.413 !       2.37 eA-3
C114 0.715 0.707 0.061 !       2.30 eA-3
Q115 0.013 0.192 0.456 !       2.19 eA-3
C116 0.339 0.344 0.969 !       2.16 eA-3
Q117 0.065 0.983 0.361 !       1.97 eA-3
C118 0.467 0.315-0.002 !       1.92 eA-3
Q119 0.809 0.911 0.283 !       1.91 eA-3
C120 0.751 0.795 0.092 !       1.90 eA-3
Q121 0.050 0.015 0.375 !       1.75 eA-3
Q122 0.907 0.919 0.454 !       1.65 eA-3
Q123 0.233 0.309 0.495 !       1.53 eA-3
Q124 0.843 0.872 0.475 !       1.38 eA-3
Q125 0.187 0.286 0.204 !       1.16 eA-3
Q126 0.098 0.906 0.454 !       1.15 eA-3
C127 0.972 0.465 0.437 !       1.15 eA-3
C128 0.952 0.391 0.500 !       1.14 eA-3
Q129 0.817 0.188-0.001 !       1.13 eA-3
C130 0.787 0.126 0.265 !       1.08 eA-3
Q131 0.530 0.087 0.140 !       1.08 eA-3
Q132 0.469 0.516 0.171 !       1.02 eA-3
Q133 0.248 0.393 0.159 !       1.01 eA-3
Q134 0.344 0.846 0.326 !       0.99 eA-3
Q135 0.796 0.470 0.091 !       0.98 eA-3
Q136 0.190 0.108 0.230 !       0.95 eA-3
Q137 0.267 0.535 0.154 !       0.95 eA-3
Q138 0.294 0.563 0.137 !       0.93 eA-3
Q139 0.971 0.621 0.095 !       0.93 eA-3
C140 0.892 0.483 0.357 !       0.92 eA-3
Q141 0.738 0.762 0.301 !       0.92 eA-3
Q142 0.064 0.207 0.174 !       0.91 eA-3
Q143 0.552 0.343 0.261 !       0.90 eA-3
C144 0.453 0.402 0.001 !       0.85 eA-3
Q145 0.248 0.657 0.360 !       0.85 eA-3
Q146 0.863 0.216 0.058 !       0.84 eA-3
Q147 0.205 0.702 0.327 !       0.84 eA-3
Q148 0.514 0.219 0.284 !       0.84 eA-3
Q149 0.343 0.558 0.370 !       0.83 eA-3
Q150 0.511 0.014 0.291 !       0.83 eA-3
Q151 0.189 0.905 0.474 !       0.83 eA-3
Q152 0.840 0.076 0.484 !       0.83 eA-3
Q153 0.860 0.234 0.109 !       0.82 eA-3
Q154 0.499 0.588 0.187 !       0.80 eA-3
Q155 0.188 0.805 0.308 !       0.78 eA-3
Q156 0.224 0.468 0.136 !       0.78 eA-3
Q157 0.502 0.984 0.329 !       0.78 eA-3
Q158 0.217 0.573 0.326 !       0.77 eA-3
Q159 0.126 0.492 0.333 !       0.77 eA-3
Q160 0.489 0.009 0.311 !       0.76 eA-3
Q161 0.099 0.111 0.355 !       0.76 eA-3
Q162 0.533 0.901 0.331 !       0.75 eA-3
Q163 0.922 0.591 0.204 !       0.75 eA-3
Q164 0.974 0.666 0.140 !       0.75 eA-3
Q165 1.001 0.199 0.060 !       0.73 eA-3
Q166 0.377 0.738 0.324 !       0.72 eA-3
C167 0.888 0.509 0.451 !       0.72 eA-3
Q168 0.954 0.212 0.109 !       0.71 eA-3
Q169 0.080 0.243 0.233 !       0.71 eA-3
Q170 0.455 0.894 0.338 !       0.71 eA-3
Q171 0.546 0.106 0.235 !       0.71 eA-3
Q172 0.408 0.322 0.185 !       0.71 eA-3
Q173 0.138 0.235 0.408 !       0.70 eA-3
Q174 0.488 0.316 0.372 !       0.70 eA-3
Q175 0.514 0.690 0.378 !       0.70 eA-3
Q176 0.423 0.626 0.375 !       0.70 eA-3
Q177 0.390 0.596 0.405 !       0.68 eA-3
Q178 0.420 0.727 0.359 !       0.68 eA-3
Q179 0.423 0.455 0.187 !       0.67 eA-3
Q180 0.193 0.745 0.346 !       0.66 eA-3
Q181 0.063 0.909 0.220 !       0.66 eA-3
Q182 0.499 0.146 0.233 !       0.66 eA-3
Q183 0.488 0.050 0.229 !       0.66 eA-3
Q184 0.027 0.629 0.175 !       0.65 eA-3
Q185 0.376 0.431 0.187 !       0.65 eA-3
Q186 0.219 0.500 0.380 !       0.64 eA-3
Q187 0.780 0.476 0.038 !       0.64 eA-3
Q188 0.093 0.953 0.297 !       0.64 eA-3
Q189 0.189 0.924 0.045 !       0.63 eA-3
Q190 0.574 0.200 0.363 !       0.63 eA-3
Q191 0.997 0.420 0.325 !       0.62 eA-3
Q192 0.278 0.365 0.221 !       0.62 eA-3
Q193 0.548 0.015 0.113 !       0.61 eA-3
Q194 0.565 0.174 0.461 !       0.60 eA-3
Q195 0.593 0.051 0.248 !       0.60 eA-3
Q196 0.110 0.732 0.308 !       0.60 eA-3
Q197 0.753 0.175 0.000 !       0.60 eA-3
C198 0.136 0.679 0.483 !       0.60 eA-3
Q199 0.014 0.553 0.153 !       0.60 eA-3
;
_refine_diff_density_max         3.086
_refine_diff_density_min         -2.254
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         8359
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.1238
_refine_ls_R_factor_gt           0.0855
_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)+(0.1748P)²+8.3624P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2535
_refine_ls_wR_factor_ref         0.2918
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5186
_reflns_number_total             8359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ao8b00205_si_005.cif
_cod_data_source_block           081023a_sq
_cod_original_cell_volume        2385.5(10)
_cod_database_code               4516002
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.487
_shelx_estimated_absorpt_t_min   0.420
_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
 H24B-H26B
 2.05 with sigma of 0.001
 H25A-H24A
 2.05 with sigma of 0.001
3.a Riding coordinates:
 C26(H26A,H26B)
3.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C15(H15A,H15B), C34(H34A,H34B)
3.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C)
3.d Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C28(H28), C29(H29), C30(H30), C31(H31), C33(H33), C36(H36), C37(H37),
  C38(H38), C39(H39), C40(H40)
3.e Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Ag1 Ag 1.11106(11) 1.11297(10) 0.54197(7) 0.0836(4) Uani 1 1 d .
Ag2 Ag 0.92943(13) 0.98107(10) 0.63720(7) 0.0866(4) Uani 1 1 d .
Br1 Br 1.20156(12) 1.15584(14) 0.69238(8) 0.0779(4) Uani 1 1 d .
Br2 Br 0.84504(10) 1.07922(10) 0.52420(6) 0.0576(3) Uani 1 1 d .
Br3 Br 0.87585(18) 1.00321(15) 0.76308(11) 0.0975(5) Uani 1 1 d .
Br4 Br 1.19871(14) 1.24242(12) 0.45434(9) 0.0785(4) Uani 1 1 d .
N1 N 0.6049(6) 1.1658(6) 0.6614(4) 0.0328(16) Uani 1 1 d .
N2 N 0.8184(7) 1.2603(6) 0.6874(4) 0.0379(17) Uani 1 1 d .
N3 N 0.5802(7) 0.6667(6) 0.7783(5) 0.0404(18) Uani 1 1 d .
N4 N 0.7899(7) 0.6991(6) 0.8024(5) 0.0431(19) Uani 1 1 d .
C1 C 1.1405(10) 1.4705(10) 0.8091(7) 0.057(3) Uani 1 1 d .
H1 H 1.1720 1.4880 0.7688 0.069 Uiso 1 1 calc R
C2 C 1.2043(13) 1.5440(11) 0.8825(8) 0.074(4) Uani 1 1 d .
H2 H 1.2761 1.6134 0.8918 0.089 Uiso 1 1 calc R
C3 C 1.1628(15) 1.5155(12) 0.9415(8) 0.081(4) Uani 1 1 d .
H3 H 1.2083 1.5640 0.9920 0.097 Uiso 1 1 calc R
C4 C 1.0533(15) 1.4148(13) 0.9274(8) 0.081(4) Uani 1 1 d .
H4 H 1.0239 1.3963 0.9681 0.098 Uiso 1 1 calc R
C5 C 0.9885(12) 1.3430(11) 0.8546(7) 0.060(3) Uani 1 1 d .
H5 H 0.9156 1.2746 0.8458 0.072 Uiso 1 1 calc R
C6 C 1.0279(9) 1.3689(8) 0.7941(6) 0.043(2) Uani 1 1 d .
C7 C 0.9630(8) 1.2885(8) 0.7137(6) 0.043(2) Uani 1 1 d .
H7A H 1.0034 1.3237 0.6786 0.051 Uiso 1 1 calc R
H7B H 0.9759 1.2186 0.7129 0.051 Uiso 1 1 calc R
C8 C 0.7602(9) 1.3309(7) 0.6624(5) 0.040(2) Uani 1 1 d .
C9 C 0.8102(11) 1.4352(8) 0.6497(6) 0.053(3) Uani 1 1 d .
H9 H 0.9007 1.4741 0.6583 0.064 Uiso 1 1 calc R
C10 C 0.7222(14) 1.4813(9) 0.6236(7) 0.063(3) Uani 1 1 d .
H10 H 0.7537 1.5536 0.6160 0.076 Uiso 1 1 calc R
C11 C 0.5866(13) 1.4206(9) 0.6086(6) 0.055(3) Uani 1 1 d .
H11 H 0.5292 1.4534 0.5908 0.066 Uiso 1 1 calc R
C12 C 0.5353(11) 1.3148(8) 0.6191(6) 0.044(2) Uani 1 1 d .
H12 H 0.4446 1.2739 0.6088 0.052 Uiso 1 1 calc R
C13 C 0.6257(9) 1.2726(7) 0.6457(5) 0.0358(19) Uani 1 1 d .
C14 C 0.7244(9) 1.1643(7) 0.6860(5) 0.037(2) Uani 1 1 d .
H14 H 0.7391 1.1038 0.7001 0.045 Uiso 1 1 calc R
C15 C 0.4752(8) 1.0726(8) 0.6481(6) 0.040(2) Uani 1 1 d .
H15A H 0.4277 1.0417 0.5927 0.048 Uiso 1 1 calc R
H15B H 0.4235 1.1040 0.6720 0.048 Uiso 1 1 calc R
C16 C 0.4859(7) 0.9755(7) 0.6807(5) 0.0320(19) Uani 1 1 d .
C17 C 0.4881(8) 0.9810(8) 0.7567(5) 0.038(2) Uani 1 1 d .
C18 C 0.4809(8) 0.8873(8) 0.7837(5) 0.038(2) Uani 1 1 d .
C19 C 0.4747(8) 0.7901(8) 0.7336(6) 0.042(2) Uani 1 1 d .
C20 C 0.4819(9) 0.7888(7) 0.6598(6) 0.039(2) Uani 1 1 d .
C21 C 0.4883(8) 0.8818(7) 0.6324(5) 0.0341(19) Uani 1 1 d .
C22 C 0.4916(12) 1.0874(9) 0.8086(6) 0.059(3) Uani 1 1 d .
H22A H 0.4627 1.0686 0.8511 0.088 Uiso 1 1 calc GR
H22B H 0.4335 1.1143 0.7790 0.088 Uiso 1 1 calc GR
H22C H 0.5807 1.1464 0.8285 0.088 Uiso 1 1 calc GR
C23 C 0.4743(13) 0.8883(11) 0.8644(7) 0.070(3) Uani 1 1 d .
H23A H 0.4697 0.8168 0.8735 0.105 Uiso 1 1 calc R
H23B H 0.5523 0.9504 0.9022 0.105 Uiso 1 1 calc R
H23C H 0.3966 0.8983 0.8689 0.105 Uiso 1 1 calc R
C24 C 0.4747(12) 0.6819(8) 0.6056(6) 0.061(3) Uani 1 1 d .
H24A H 0.4729 0.6935 0.5557 0.091 Uiso 1 1 calc DGR
H24B H 0.3954 0.6168 0.6000 0.091 Uiso 1 1 calc DGR
H24C H 0.5512 0.6681 0.6272 0.091 Uiso 1 1 calc GR
C25 C 0.4997(11) 0.8827(9) 0.5545(6) 0.053(3) Uani 1 1 d .
H25A H 0.5655 0.8558 0.5473 0.079 Uiso 1 1 calc DGR
H25B H 0.5256 0.9595 0.5503 0.079 Uiso 1 1 calc GR
H25C H 0.4154 0.8333 0.5154 0.079 Uiso 1 1 calc GR
C26 C 0.4561(9) 0.6838(8) 0.7605(6) 0.049(2) Uani 1 1 d .
H26A H 0.4099 0.6727 0.7978 0.059 Uiso 1 1 d R
H26B H 0.4130 0.6275 0.7142 0.059 Uiso 1 1 d DR
C27 C 0.5955(9) 0.5742(8) 0.7998(5) 0.040(2) Uani 1 1 d .
C28 C 0.5025(11) 0.4733(8) 0.8036(6) 0.051(2) Uani 1 1 d .
H28 H 0.4125 0.4568 0.7914 0.062 Uiso 1 1 calc R
C29 C 0.5554(11) 0.3993(8) 0.8272(7) 0.053(3) Uani 1 1 d .
H29 H 0.4981 0.3321 0.8332 0.064 Uiso 1 1 calc R
C30 C 0.6809(13) 0.4172(9) 0.8416(6) 0.059(3) Uani 1 1 d .
H30 H 0.7072 0.3617 0.8559 0.071 Uiso 1 1 calc R
C31 C 0.7753(12) 0.5150(9) 0.8364(6) 0.055(3) Uani 1 1 d .
H31 H 0.8642 0.5281 0.8467 0.066 Uiso 1 1 calc R
C32 C 0.7256(10) 0.5933(8) 0.8140(6) 0.043(2) Uani 1 1 d .
C33 C 0.6992(10) 0.7401(9) 0.7820(6) 0.048(2) Uani 1 1 d .
H33 H 0.7168 0.8105 0.7718 0.057 Uiso 1 1 calc R
C34 C 0.9292(10) 0.7543(10) 0.8091(6) 0.053(3) Uani 1 1 d .
H34A H 0.9434 0.8184 0.7872 0.064 Uiso 1 1 calc R
H34B H 0.9534 0.7000 0.7800 0.064 Uiso 1 1 calc R
C35 C 1.0176(10) 0.7975(9) 0.8950(6) 0.050(2) Uani 1 1 d .
C36 C 0.9820(14) 0.8430(13) 0.9523(8) 0.080(4) Uani 1 1 d .
H36 H 0.8997 0.8464 0.9404 0.096 Uiso 1 1 calc R
C37 C 1.0668(13) 0.8859(12) 1.0303(8) 0.075(4) Uani 1 1 d .
H37 H 1.0437 0.9198 1.0699 0.090 Uiso 1 1 calc R
C38 C 1.1825(15) 0.8755(13) 1.0445(8) 0.085(4) Uani 1 1 d .
H38 H 1.2415 0.9037 1.0951 0.103 Uiso 1 1 calc R
C39 C 1.2165(12) 0.8234(14) 0.9851(9) 0.090(5) Uani 1 1 d .
H39 H 1.2959 0.8147 0.9968 0.108 Uiso 1 1 calc R
C40 C 1.1354(12) 0.7858(12) 0.9117(8) 0.074(4) Uani 1 1 d .
H40 H 1.1585 0.7519 0.8720 0.089 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 0.0033 0.0016 '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 -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
Ag1 Ag1 Ag2 61.54(5) 2_776 .
Ag1 Ag1 Ag2 64.12(5) 2_776 2_776
Ag2 Ag1 Ag2 125.67(4) 2_776 .
Br1 Ag1 Ag1 115.65(7) . 2_776
Br1 Ag1 Ag2 58.20(5) . .
Br1 Ag1 Ag2 159.92(6) . 2_776
Br1 Ag1 Br2 106.83(6) . 2_776
Br1 Ag1 Br2 99.12(5) . .
Br1 Ag1 Br4 128.54(7) . .
Br2 Ag1 Ag1 58.48(5) 2_776 2_776
Br2 Ag1 Ag1 59.11(5) . 2_776
Br2 Ag1 Ag2 97.30(5) . 2_776
Br2 Ag1 Ag2 54.01(4) . .
Br2 Ag1 Ag2 95.26(5) 2_776 .
Br2 Ag1 Ag2 54.77(4) 2_776 2_776
Br2 Ag1 Br2 117.59(5) . 2_776
Br4 Ag1 Ag1 115.76(7) . 2_776
Br4 Ag1 Ag2 55.13(5) . 2_776
Br4 Ag1 Ag2 162.01(6) . .
Br4 Ag1 Br2 108.53(6) . .
Br4 Ag1 Br2 97.65(6) . 2_776
Ag1 Ag2 Ag1 54.33(4) 2_776 .
Br1 Ag2 Ag1 100.84(5) . 2_776
Br1 Ag2 Ag1 49.59(4) . .
Br2 Ag2 Ag1 55.14(4) . .
Br2 Ag2 Ag1 56.50(4) . 2_776
Br2 Ag2 Br1 93.14(5) . .
Br3 Ag2 Ag1 144.55(7) . .
Br3 Ag2 Ag1 159.40(7) . 2_776
Br3 Ag2 Br1 99.75(7) . .
Br3 Ag2 Br2 121.72(6) . .
Br3 Ag2 Br4 111.30(7) . 2_776
Br4 Ag2 Ag1 103.97(5) 2_776 .
Br4 Ag2 Ag1 52.43(4) 2_776 2_776
Br4 Ag2 Br1 135.14(6) 2_776 .
Br4 Ag2 Br2 96.90(6) 2_776 .
Ag1 Br1 Ag2 72.21(5) . .
Ag1 Br2 Ag1 62.41(5) . 2_776
Ag2 Br2 Ag1 68.74(4) . 2_776
Ag2 Br2 Ag1 70.85(4) . .
Ag1 Br4 Ag2 72.44(5) . 2_776
C13 N1 C15 125.8(7) . .
C14 N1 C13 106.9(7) . .
C14 N1 C15 127.1(7) . .
C8 N2 C7 126.3(8) . .
C14 N2 C7 124.8(8) . .
C14 N2 C8 108.9(7) . .
C27 N3 C26 125.9(7) . .
C33 N3 C26 126.6(7) . .
C33 N3 C27 107.4(7) . .
C32 N4 C34 126.8(8) . .
C33 N4 C32 107.4(8) . .
C33 N4 C34 125.8(8) . .
C2 C1 H1 119.9 . .
C2 C1 C6 120.3(11) . .
C6 C1 H1 119.9 . .
C1 C2 H2 120.1 . .
C3 C2 C1 119.7(12) . .
C3 C2 H2 120.1 . .
C2 C3 H3 119.9 . .
C2 C3 C4 120.2(12) . .
C4 C3 H3 119.9 . .
C3 C4 H4 119.9 . .
C5 C4 C3 120.1(13) . .
C5 C4 H4 119.9 . .
C4 C5 H5 119.5 . .
C4 C5 C6 121.1(12) . .
C6 C5 H5 119.5 . .
C1 C6 C7 119.0(10) . .
C5 C6 C1 118.4(10) . .
C5 C6 C7 122.3(9) . .
N2 C7 C6 109.9(7) . .
N2 C7 H7A 109.7 . .
N2 C7 H7B 109.7 . .
C6 C7 H7A 109.7 . .
C6 C7 H7B 109.7 . .
H7A C7 H7B 108.2 . .
C9 C8 N2 133.0(9) . .
C9 C8 C13 120.1(9) . .
C13 C8 N2 106.8(7) . .
C8 C9 H9 121.2 . .
C8 C9 C10 117.7(11) . .
C10 C9 H9 121.2 . .
C9 C10 H10 119.7 . .
C9 C10 C11 120.6(10) . .
C11 C10 H10 119.7 . .
C10 C11 H11 119.0 . .
C12 C11 C10 122.0(10) . .
C12 C11 H11 119.0 . .
C11 C12 H12 122.2 . .
C11 C12 C13 115.6(10) . .
C13 C12 H12 122.2 . .
C8 C13 N1 106.6(7) . .
C12 C13 N1 129.5(8) . .
C12 C13 C8 123.9(8) . .
N1 C14 H14 124.6 . .
N2 C14 N1 110.7(7) . .
N2 C14 H14 124.6 . .
N1 C15 H15A 108.9 . .
N1 C15 H15B 108.9 . .
N1 C15 C16 113.3(6) . .
H15A C15 H15B 107.7 . .
C16 C15 H15A 108.9 . .
C16 C15 H15B 108.9 . .
C17 C16 C15 119.1(8) . .
C17 C16 C21 121.9(8) . .
C21 C16 C15 118.9(8) . .
C16 C17 C22 120.2(8) . .
C18 C17 C16 119.6(8) . .
C18 C17 C22 120.2(9) . .
C17 C18 C19 118.5(8) . .
C17 C18 C23 120.6(9) . .
C19 C18 C23 120.9(9) . .
C18 C19 C26 118.8(9) . .
C20 C19 C18 121.2(8) . .
C20 C19 C26 120.0(9) . .
C19 C20 C24 120.7(8) . .
C21 C20 C19 120.5(8) . .
C21 C20 C24 118.7(9) . .
C16 C21 C25 121.1(8) . .
C20 C21 C16 117.9(8) . .
C20 C21 C25 120.9(8) . .
C17 C22 H22A 109.5 . .
C17 C22 H22B 109.5 . .
C17 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C18 C23 H23A 109.5 . .
C18 C23 H23B 109.5 . .
C18 C23 H23C 109.5 . .
H23A C23 H23B 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C20 C24 H24A 109.5 . .
C20 C24 H24B 109.5 . .
C20 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C21 C25 H25A 109.5 . .
C21 C25 H25B 109.5 . .
C21 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
N3 C26 C19 111.0(7) . .
N3 C26 H26A 115.5 . .
N3 C26 H26B 96.1 . .
C19 C26 H26A 117.0 . .
C19 C26 H26B 100.9 . .
H26A C26 H26B 113.5 . .
N3 C27 C28 130.8(9) . .
C32 C27 N3 107.6(8) . .
C32 C27 C28 121.6(9) . .
C27 C28 H28 122.9 . .
C29 C28 C27 114.3(10) . .
C29 C28 H28 122.9 . .
C28 C29 H29 117.7 . .
C30 C29 C28 124.6(10) . .
C30 C29 H29 117.7 . .
C29 C30 H30 118.7 . .
C29 C30 C31 122.6(10) . .
C31 C30 H30 118.7 . .
C30 C31 H31 122.9 . .
C30 C31 C32 114.3(10) . .
C32 C31 H31 122.9 . .
N4 C32 C31 130.5(9) . .
C27 C32 N4 107.0(8) . .
C27 C32 C31 122.6(9) . .
N3 C33 N4 110.7(8) . .
N3 C33 H33 124.6 . .
N4 C33 H33 124.6 . .
N4 C34 H34A 109.6 . .
N4 C34 H34B 109.6 . .
N4 C34 C35 110.2(9) . .
H34A C34 H34B 108.1 . .
C35 C34 H34A 109.6 . .
C35 C34 H34B 109.6 . .
C36 C35 C34 122.4(10) . .
C36 C35 C40 120.3(12) . .
C40 C35 C34 117.2(10) . .
C35 C36 H36 119.3 . .
C35 C36 C37 121.4(12) . .
C37 C36 H36 119.3 . .
C36 C37 H37 121.6 . .
C38 C37 C36 116.8(13) . .
C38 C37 H37 121.6 . .
C37 C38 H38 119.2 . .
C37 C38 C39 121.6(13) . .
C39 C38 H38 119.2 . .
C38 C39 H39 119.9 . .
C40 C39 C38 120.2(13) . .
C40 C39 H39 119.9 . .
C35 C40 H40 120.2 . .
C39 C40 C35 119.6(14) . .
C39 C40 H40 120.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Ag1 2.943(2) 2_776
Ag1 Ag2 3.1849(18) 2_776
Ag1 Ag2 3.2592(17) .
Ag1 Br1 2.6061(19) .
Ag1 Br2 2.8498(18) 2_776
Ag1 Br2 2.8310(17) .
Ag1 Br4 2.6479(18) .
Ag2 Ag1 3.1849(18) 2_776
Ag2 Br1 2.909(2) .
Ag2 Br2 2.7914(17) .
Ag2 Br3 2.541(2) .
Ag2 Br4 2.741(2) 2_776
Br2 Ag1 2.8498(18) 2_776
Br4 Ag2 2.741(2) 2_776
N1 C13 1.420(11) .
N1 C14 1.337(11) .
N1 C15 1.468(11) .
N2 C7 1.486(11) .
N2 C8 1.392(12) .
N2 C14 1.315(11) .
N3 C26 1.479(11) .
N3 C27 1.388(11) .
N3 C33 1.328(12) .
N4 C32 1.394(12) .
N4 C33 1.331(12) .
N4 C34 1.454(12) .
C1 H1 0.9300 .
C1 C2 1.365(17) .
C1 C6 1.401(14) .
C2 H2 0.9300 .
C2 C3 1.35(2) .
C3 H3 0.9300 .
C3 C4 1.38(2) .
C4 H4 0.9300 .
C4 C5 1.350(18) .
C5 H5 0.9300 .
C5 C6 1.355(15) .
C6 C7 1.492(14) .
C7 H7A 0.9700 .
C7 H7B 0.9700 .
C8 C9 1.360(13) .
C8 C13 1.372(13) .
C9 H9 0.9300 .
C9 C10 1.378(17) .
C10 H10 0.9300 .
C10 C11 1.391(17) .
C11 H11 0.9300 .
C11 C12 1.362(14) .
C12 H12 0.9300 .
C12 C13 1.365(13) .
C14 H14 0.9300 .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C15 C16 1.524(11) .
C16 C17 1.391(13) .
C16 C21 1.392(12) .
C17 C18 1.381(13) .
C17 C22 1.522(14) .
C18 C19 1.399(14) .
C18 C23 1.512(14) .
C19 C20 1.385(14) .
C19 C26 1.515(12) .
C20 C21 1.379(12) .
C20 C24 1.530(13) .
C21 C25 1.480(13) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
C25 H25A 0.9600 .
C25 H25B 0.9600 .
C25 H25C 0.9600 .
C26 H26A 0.9630 .
C26 H26B 0.9134 .
C27 C28 1.388(14) .
C27 C32 1.363(13) .
C28 H28 0.9300 .
C28 C29 1.386(14) .
C29 H29 0.9300 .
C29 C30 1.315(16) .
C30 H30 0.9300 .
C30 C31 1.380(16) .
C31 H31 0.9300 .
C31 C32 1.407(13) .
C33 H33 0.9300 .
C34 H34A 0.9700 .
C34 H34B 0.9700 .
C34 C35 1.541(15) .
C35 C36 1.339(17) .
C35 C40 1.373(15) .
C36 H36 0.9300 .
C36 C37 1.412(18) .
C37 H37 0.9300 .
C37 C38 1.34(2) .
C38 H38 0.9300 .
C38 C39 1.40(2) .
C39 H39 0.9300 .
C39 C40 1.336(19) .
C40 H40 0.9300 .
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
N1 C15 C16 C17 89.7(10)
N1 C15 C16 C21 -92.7(9)
N2 C8 C9 C10 179.5(10)
N2 C8 C13 N1 0.0(10)
N2 C8 C13 C12 -179.8(9)
N3 C27 C28 C29 179.2(10)
N3 C27 C32 N4 1.2(10)
N3 C27 C32 C31 -179.2(9)
N4 C34 C35 C36 -37.8(15)
N4 C34 C35 C40 141.0(11)
C1 C2 C3 C4 -3(2)
C1 C6 C7 N2 -128.0(9)
C2 C1 C6 C5 -3.3(16)
C2 C1 C6 C7 -178.0(10)
C2 C3 C4 C5 1(2)
C3 C4 C5 C6 -1(2)
C4 C5 C6 C1 2.1(17)
C4 C5 C6 C7 176.6(11)
C5 C6 C7 N2 57.4(13)
C6 C1 C2 C3 3.5(19)
C7 N2 C8 C9 4.9(16)
C7 N2 C8 C13 -178.5(8)
C7 N2 C14 N1 178.4(8)
C8 N2 C7 C6 76.5(11)
C8 N2 C14 N1 -0.2(10)
C8 C9 C10 C11 -2.1(16)
C9 C8 C13 N1 177.2(9)
C9 C8 C13 C12 -2.6(15)
C9 C10 C11 C12 0.3(17)
C10 C11 C12 C13 0.3(15)
C11 C12 C13 N1 -179.0(9)
C11 C12 C13 C8 0.8(14)
C13 N1 C14 N2 0.2(10)
C13 N1 C15 C16 -172.3(8)
C13 C8 C9 C10 3.2(15)
C14 N1 C13 C8 -0.1(10)
C14 N1 C13 C12 179.7(10)
C14 N1 C15 C16 11.8(13)
C14 N2 C7 C6 -101.8(10)
C14 N2 C8 C9 -176.6(11)
C14 N2 C8 C13 0.1(10)
C15 N1 C13 C8 -176.7(8)
C15 N1 C13 C12 3.1(15)
C15 N1 C14 N2 176.7(8)
C15 C16 C17 C18 171.9(7)
C15 C16 C17 C22 -5.2(12)
C15 C16 C21 C20 -172.4(7)
C15 C16 C21 C25 8.7(11)
C16 C17 C18 C19 1.4(12)
C16 C17 C18 C23 -176.1(9)
C17 C16 C21 C20 5.2(12)
C17 C16 C21 C25 -173.7(8)
C17 C18 C19 C20 3.0(13)
C17 C18 C19 C26 -175.3(8)
C18 C19 C20 C21 -3.5(13)
C18 C19 C20 C24 -179.9(9)
C18 C19 C26 N3 -107.6(10)
C19 C20 C21 C16 -0.6(12)
C19 C20 C21 C25 178.3(9)
C20 C19 C26 N3 74.0(11)
C21 C16 C17 C18 -5.6(12)
C21 C16 C17 C22 177.3(8)
C22 C17 C18 C19 178.5(8)
C22 C17 C18 C23 1.0(13)
C23 C18 C19 C20 -179.4(9)
C23 C18 C19 C26 2.2(13)
C24 C20 C21 C16 175.9(8)
C24 C20 C21 C25 -5.3(13)
C26 N3 C27 C28 6.5(16)
C26 N3 C27 C32 -177.5(9)
C26 N3 C33 N4 177.5(9)
C26 C19 C20 C21 174.9(8)
C26 C19 C20 C24 -1.5(13)
C27 N3 C26 C19 -176.0(9)
C27 N3 C33 N4 2.0(11)
C27 C28 C29 C30 -3.2(17)
C28 C27 C32 N4 177.6(9)
C28 C27 C32 C31 -2.7(15)
C28 C29 C30 C31 1.6(19)
C29 C30 C31 C32 -0.2(16)
C30 C31 C32 N4 -179.6(10)
C30 C31 C32 C27 0.8(15)
C32 N4 C33 N3 -1.2(11)
C32 N4 C34 C35 -71.6(12)
C32 C27 C28 C29 3.7(15)
C33 N3 C26 C19 9.3(14)
C33 N3 C27 C28 -177.9(11)
C33 N3 C27 C32 -1.9(11)
C33 N4 C32 C27 0.0(11)
C33 N4 C32 C31 -179.6(11)
C33 N4 C34 C35 110.1(11)
C34 N4 C32 C27 -178.6(9)
C34 N4 C32 C31 1.8(17)
C34 N4 C33 N3 177.4(9)
C34 C35 C36 C37 -177.6(12)
C34 C35 C40 C39 179.1(13)
C35 C36 C37 C38 -2(2)
C36 C35 C40 C39 -2(2)
C36 C37 C38 C39 -1(2)
C37 C38 C39 C40 2(3)
C38 C39 C40 C35 -1(2)
C40 C35 C36 C37 4(2)
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 -0.153 0.194 0.347 579 170 ' '
loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
1 -1 1 2.446
0 0 1 1.183
