#------------------------------------------------------------------------------
#$Date: 2020-10-04 06:01:51 +0300 (Sun, 04 Oct 2020) $
#$Revision: 257038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/73/4517337.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_4517337
loop_
_publ_author_name
'Panigrahi, Adyasha'
'Whitaker, Daniel'
'Vitorica-Yrezabal, Iñigo J.'
'Larrosa, Igor'
_publ_section_title
;
 Ag/Pd Cocatalyzed Direct Arylation of Fluoroarene Derivatives with Aryl
 Bromides
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              2100
_journal_page_last               2107
_journal_paper_doi               10.1021/acscatal.9b05334
_journal_year                    2020
_chemical_formula_moiety         'C96 H156 Ag4 Br4 P4, 2(C H Cl3), [hexane]'
_chemical_formula_sum            'C104 H172 Ag4 Br4 Cl6 P4'
_chemical_formula_weight         2510.0
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-09-26
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.975(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.5364(5)
_cell_length_b                   15.9525(2)
_cell_length_c                   25.9141(5)
_cell_measurement_reflns_used    12735
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5670
_cell_measurement_theta_min      3.4200
_cell_volume                     10480.4(3)
_computing_cell_refinement       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.54a (Rigaku OD, 2019)'
_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      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     -7.00  20.00   1.00    1.00    --    5.00  22.00  16.00   27
  2  ω    -80.00   1.00   1.00    1.00    --  -45.60  22.00  16.00   81
  3  ω    -82.00 -57.00   1.00    1.00    --  -45.60 -22.00-150.00   25
  4  ω   -192.00 -93.00   1.00    4.00    -- -107.20 -22.00-150.00   99
  5  ω   -108.00 -25.00   1.00    4.00    -- -107.20  22.00  16.00   83
  6  ω    -77.00  38.00   1.00    1.00    --  -45.60  57.00  60.00  115
  7  ω   -147.00 -49.00   1.00    4.00    -- -107.20  76.00   0.00   98
  8  ω   -145.00 -20.00   1.00    4.00    -- -107.20  76.00-180.00  125
  9  ω   -140.00 -19.00   1.00    4.00    -- -107.20  57.00-180.00  121
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC11 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0005370000
_diffrn_orient_matrix_UB_12      -0.0112066000
_diffrn_orient_matrix_UB_13      -0.0592529000
_diffrn_orient_matrix_UB_21      -0.0586280000
_diffrn_orient_matrix_UB_22      0.0251767000
_diffrn_orient_matrix_UB_23      -0.0256164000
_diffrn_orient_matrix_UB_31      0.0158858000
_diffrn_orient_matrix_UB_32      0.0926196000
_diffrn_orient_matrix_UB_33      -0.0001980000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            26578
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.158
_diffrn_reflns_theta_min         3.273
_diffrn_source                   'Rotating-anode X-ray tube (dual wavelength)'
_diffrn_source_type              'Rigaku (Cu) X-ray DW Source'
_exptl_absorpt_coefficient_mu    9.995
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.54a (Rigaku Oxford Diffraction, 2019)
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       block
_exptl_crystal_F_000             4944
_exptl_crystal_size_max          0.113
_exptl_crystal_size_mid          0.078
_exptl_crystal_size_min          0.055
_refine_diff_density_max         1.142
_refine_diff_density_min         -1.130
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     525
_refine_ls_number_reflns         10462
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0419P)²+24.2750P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0840
_refine_ls_wR_factor_ref         0.0859
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9344
_reflns_number_total             10462
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cs9b05334_si_003.cif
_cod_data_source_block           s5524r
_cod_depositor_comments
'Adding full bibliography for 4517336--4517337.cif.'
_cod_database_code               4517337
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'AgBr C P'
_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   0.609
_shelx_estimated_absorpt_t_min   0.398
_reflns_odcompleteness_completeness 99.11
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C27(H27), C3(H3), C37(H37), C29(H29), C32(H32), C5(H5), C18(H18), C8(H8),
 C39(H39), C15(H15), C42(H42), C13(H13), C49(H49)
2.b Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C2(H2A,H2B), C30(H30A,H30B), C21(H21A,H21B), C6(H6A,H6B),
 C22(H22A,H22B), C31(H31A,H31B), C28(H28A,H28B), C9(H9A,H9B), C33(H33A,H33B),
 C45(H45A,H45B), C23(H23A,H23B), C46(H46A,H46B), C16(H16A,H16B), C4(H4A,H4B),
 C7(H7A,H7B), C36(H36A,H36B), C40(H40A,H40B), C20(H20A,H20B), C38(H38A,H38B),
 C41(H41A,H41B), C19(H19A,H19B), C12(H12A,H12B), C44(H44A,H44B), C17(H17A,H17B),
  C47(H47A,H47B), C34(H34A,H34B), C10(H10A,H10B), C14(H14A,H14B), C43(H43A,H43B)
2.c Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.339
_oxdiff_exptl_absorpt_empirical_full_min 0.780
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Ag1 Ag 0.47590(2) 0.30261(2) 0.67637(2) 0.02264(6) Uani 1 1 d .
Ag2 Ag 0.56760(2) 0.47575(2) 0.74853(2) 0.02204(6) Uani 1 1 d .
Br1 Br 0.58395(2) 0.30712(2) 0.75867(2) 0.02081(7) Uani 1 1 d .
Br2 Br 0.47075(2) 0.47057(2) 0.66274(2) 0.02299(8) Uani 1 1 d .
P1 P 0.46079(3) 0.19349(4) 0.60718(3) 0.01736(14) Uani 1 1 d .
P2 P 0.62854(3) 0.58828(4) 0.75668(3) 0.01693(14) Uani 1 1 d .
Cl1 Cl 0.77770(4) 0.38970(6) 0.84003(5) 0.0435(2) Uani 1 1 d .
Cl3 Cl 0.73761(4) 0.22116(6) 0.81715(5) 0.0454(2) Uani 1 1 d .
Cl2 Cl 0.72995(5) 0.31343(7) 0.90980(5) 0.0499(2) Uani 1 1 d .
C26 C 0.54143(11) 0.69450(18) 0.71223(12) 0.0187(6) Uani 1 1 d .
H26A H 0.520701 0.641980 0.705374 0.022 Uiso 1 1 calc R
H26B H 0.547215 0.714605 0.750326 0.022 Uiso 1 1 calc R
C2 C 0.44604(11) 0.08142(19) 0.68270(13) 0.0208(6) Uani 1 1 d .
H2A H 0.481897 0.058318 0.692380 0.025 Uiso 1 1 calc R
H2B H 0.449062 0.132150 0.705754 0.025 Uiso 1 1 calc R
C27 C 0.51040(11) 0.76074(19) 0.66886(12) 0.0198(6) Uani 1 1 d .
H27 H 0.476150 0.771929 0.672513 0.024 Uiso 1 1 calc R
C30 C 0.62648(11) 0.75965(18) 0.71800(13) 0.0194(6) Uani 1 1 d .
H30A H 0.633622 0.781215 0.756098 0.023 Uiso 1 1 calc R
H30B H 0.660755 0.749131 0.715090 0.023 Uiso 1 1 calc R
C21 C 0.42075(11) 0.2308(2) 0.53518(12) 0.0218(6) Uani 1 1 d .
H21A H 0.444874 0.245399 0.516523 0.026 Uiso 1 1 calc R
H21B H 0.398097 0.184093 0.513846 0.026 Uiso 1 1 calc R
C6 C 0.36602(11) 0.14150(19) 0.60734(13) 0.0198(6) Uani 1 1 d .
H6A H 0.369022 0.192572 0.630088 0.024 Uiso 1 1 calc R
H6B H 0.349296 0.157341 0.567290 0.024 Uiso 1 1 calc R
C3 C 0.41135(12) 0.01596(19) 0.69576(13) 0.0216(6) Uani 1 1 d .
H3 H 0.427933 0.000345 0.736310 0.026 Uiso 1 1 calc R
C22 C 0.38571(12) 0.3065(2) 0.53205(13) 0.0246(6) Uani 1 1 d .
H22A H 0.360193 0.291716 0.548913 0.029 Uiso 1 1 calc R
H22B H 0.407840 0.353198 0.554067 0.029 Uiso 1 1 calc R
C25 C 0.59511(11) 0.67688(18) 0.70866(12) 0.0172(5) Uani 1 1 d .
C31 C 0.58365(12) 0.64521(19) 0.64823(12) 0.0205(6) Uani 1 1 d .
H31A H 0.617366 0.633576 0.644323 0.025 Uiso 1 1 calc R
H31B H 0.563311 0.592301 0.641452 0.025 Uiso 1 1 calc R
C11 C 0.52359(11) 0.15752(19) 0.60130(12) 0.0193(6) Uani 1 1 d .
C1 C 0.42197(11) 0.10514(18) 0.62009(12) 0.0182(5) Uani 1 1 d .
C28 C 0.54235(12) 0.84240(19) 0.67920(13) 0.0229(6) Uani 1 1 d .
H28A H 0.548665 0.864258 0.717034 0.027 Uiso 1 1 calc R
H28B H 0.522316 0.885133 0.651304 0.027 Uiso 1 1 calc R
C9 C 0.40610(13) -0.0623(2) 0.65981(15) 0.0271(7) Uani 1 1 d .
H9A H 0.383929 -0.104458 0.668410 0.033 Uiso 1 1 calc R
H9B H 0.441360 -0.087238 0.668556 0.033 Uiso 1 1 calc R
C33 C 0.49939(12) 0.7281(2) 0.60985(13) 0.0228(6) Uani 1 1 d .
H33A H 0.479050 0.770314 0.581673 0.027 Uiso 1 1 calc R
H33B H 0.478309 0.675989 0.602908 0.027 Uiso 1 1 calc R
C37 C 0.64622(13) 0.6862(2) 0.91343(14) 0.0273(7) Uani 1 1 d .
H37 H 0.620183 0.716110 0.925026 0.033 Uiso 1 1 calc R
C35 C 0.66114(11) 0.62216(18) 0.83181(12) 0.0186(6) Uani 1 1 d .
C45 C 0.68563(12) 0.5605(2) 0.73914(14) 0.0232(6) Uani 1 1 d .
H45A H 0.694546 0.609662 0.721221 0.028 Uiso 1 1 calc R
H45B H 0.716285 0.549260 0.774493 0.028 Uiso 1 1 calc R
C23 C 0.35584(13) 0.3350(2) 0.47192(13) 0.0282(7) Uani 1 1 d .
H23A H 0.381487 0.352122 0.455732 0.034 Uiso 1 1 calc R
H23B H 0.335184 0.287351 0.449586 0.034 Uiso 1 1 calc R
C29 C 0.59531(12) 0.82526(19) 0.67432(13) 0.0208(6) Uani 1 1 d .
H29 H 0.616119 0.878406 0.680883 0.025 Uiso 1 1 calc R
C46 C 0.67782(13) 0.4849(2) 0.70046(15) 0.0262(6) Uani 1 1 d .
H46A H 0.647433 0.495167 0.664720 0.031 Uiso 1 1 calc R
H46B H 0.669900 0.434649 0.718234 0.031 Uiso 1 1 calc R
C16 C 0.55719(12) 0.1058(2) 0.65333(14) 0.0237(6) Uani 1 1 d .
H16A H 0.562078 0.137690 0.687764 0.028 Uiso 1 1 calc R
H16B H 0.538738 0.052797 0.654074 0.028 Uiso 1 1 calc R
C4 C 0.35663(12) 0.0527(2) 0.68288(13) 0.0241(6) Uani 1 1 d .
H4A H 0.359534 0.102809 0.706411 0.029 Uiso 1 1 calc R
H4B H 0.334283 0.010856 0.691480 0.029 Uiso 1 1 calc R
C32 C 0.55229(12) 0.7108(2) 0.60468(13) 0.0239(6) Uani 1 1 d .
H32 H 0.545493 0.689330 0.566207 0.029 Uiso 1 1 calc R
C7 C 0.41611(12) 0.02580(19) 0.58416(13) 0.0228(6) Uani 1 1 d .
H7A H 0.451322 0.001290 0.592023 0.027 Uiso 1 1 calc R
H7B H 0.400017 0.040754 0.543914 0.027 Uiso 1 1 calc R
C36 C 0.62124(11) 0.66864(19) 0.85017(12) 0.0208(6) Uani 1 1 d .
H36A H 0.610781 0.722151 0.829403 0.025 Uiso 1 1 calc R
H36B H 0.589174 0.633953 0.841302 0.025 Uiso 1 1 calc R
C40 C 0.67740(12) 0.53987(19) 0.86577(13) 0.0210(6) Uani 1 1 d .
H40A H 0.645910 0.504107 0.857778 0.025 Uiso 1 1 calc R
H40B H 0.702697 0.508852 0.854296 0.025 Uiso 1 1 calc R
C5 C 0.33151(11) 0.0767(2) 0.62080(13) 0.0228(6) Uani 1 1 d .
H5 H 0.295777 0.101159 0.612319 0.027 Uiso 1 1 calc R
C20 C 0.51672(12) 0.1076(2) 0.54796(13) 0.0243(6) Uani 1 1 d .
H20A H 0.495521 0.140635 0.514367 0.029 Uiso 1 1 calc R
H20B H 0.497714 0.054624 0.547239 0.029 Uiso 1 1 calc R
C38 C 0.66241(14) 0.6041(2) 0.94591(14) 0.0298(7) Uani 1 1 d .
H38A H 0.630999 0.568135 0.937862 0.036 Uiso 1 1 calc R
H38B H 0.677968 0.615813 0.986655 0.036 Uiso 1 1 calc R
C41 C 0.71059(12) 0.6779(2) 0.84569(14) 0.0240(6) Uani 1 1 d .
H41A H 0.736501 0.649024 0.834039 0.029 Uiso 1 1 calc R
H41B H 0.700594 0.731267 0.824705 0.029 Uiso 1 1 calc R
C18 C 0.57119(13) 0.0879(2) 0.54696(14) 0.0277(7) Uani 1 1 d .
H18 H 0.566376 0.055162 0.512406 0.033 Uiso 1 1 calc R
C19 C 0.60032(13) 0.1699(2) 0.54689(15) 0.0296(7) Uani 1 1 d .
H19A H 0.635085 0.157295 0.545754 0.036 Uiso 1 1 calc R
H19B H 0.579663 0.203313 0.513255 0.036 Uiso 1 1 calc R
C12 C 0.55383(12) 0.2397(2) 0.60148(13) 0.0228(6) Uani 1 1 d .
H12A H 0.532836 0.274196 0.568544 0.027 Uiso 1 1 calc R
H12B H 0.558884 0.272347 0.635696 0.027 Uiso 1 1 calc R
C8 C 0.38103(13) -0.0392(2) 0.59760(15) 0.0262(7) Uani 1 1 d .
H8 H 0.377638 -0.090582 0.574363 0.031 Uiso 1 1 calc R
C44 C 0.75183(13) 0.6133(2) 0.94116(14) 0.0284(7) Uani 1 1 d .
H44A H 0.777617 0.583549 0.929784 0.034 Uiso 1 1 calc R
H44B H 0.768716 0.624858 0.981874 0.034 Uiso 1 1 calc R
C39 C 0.70283(12) 0.5587(2) 0.92869(13) 0.0255(6) Uani 1 1 d .
H39 H 0.713304 0.504837 0.949947 0.031 Uiso 1 1 calc R
C15 C 0.61133(13) 0.0861(2) 0.65175(15) 0.0304(7) Uani 1 1 d .
H15 H 0.632664 0.052132 0.685425 0.036 Uiso 1 1 calc R
C17 C 0.60375(14) 0.0365(2) 0.59862(17) 0.0333(8) Uani 1 1 d .
H17A H 0.638560 0.023310 0.597763 0.040 Uiso 1 1 calc R
H17B H 0.585483 -0.016932 0.598561 0.040 Uiso 1 1 calc R
C47 C 0.72728(13) 0.4689(2) 0.68864(15) 0.0282(7) Uani 1 1 d .
H47A H 0.733784 0.518120 0.668935 0.034 Uiso 1 1 calc R
H47B H 0.757958 0.462771 0.724690 0.034 Uiso 1 1 calc R
C42 C 0.73555(13) 0.6960(2) 0.90872(14) 0.0280(7) Uani 1 1 d .
H42 H 0.767356 0.732271 0.917206 0.034 Uiso 1 1 calc R
C34 C 0.58461(12) 0.7921(2) 0.61504(13) 0.0237(6) Uani 1 1 d .
H34A H 0.564928 0.834719 0.586824 0.028 Uiso 1 1 calc R
H34B H 0.618464 0.781255 0.611264 0.028 Uiso 1 1 calc R
C10 C 0.32612(13) -0.0013(2) 0.58423(15) 0.0287(7) Uani 1 1 d .
H10A H 0.309772 0.014245 0.544110 0.034 Uiso 1 1 calc R
H10B H 0.303147 -0.043149 0.591795 0.034 Uiso 1 1 calc R
C14 C 0.64025(12) 0.1682(2) 0.65200(15) 0.0325(8) Uani 1 1 d .
H14A H 0.675500 0.155949 0.652019 0.039 Uiso 1 1 calc R
H14B H 0.645130 0.200644 0.686251 0.039 Uiso 1 1 calc R
C43 C 0.69514(13) 0.7416(2) 0.92609(15) 0.0323(8) Uani 1 1 d .
H43A H 0.711139 0.754640 0.966645 0.039 Uiso 1 1 calc R
H43B H 0.684755 0.795129 0.905278 0.039 Uiso 1 1 calc R
C13 C 0.60784(12) 0.2199(2) 0.59974(14) 0.0276(7) Uani 1 1 d .
H13 H 0.626754 0.273442 0.599744 0.033 Uiso 1 1 calc R
C24 C 0.31886(14) 0.4076(3) 0.46747(16) 0.0360(8) Uani 1 1 d .
H24A H 0.303492 0.427484 0.428627 0.054 Uiso 1 1 calc GR
H24B H 0.338560 0.453280 0.492004 0.054 Uiso 1 1 calc GR
H24C H 0.290638 0.388915 0.478901 0.054 Uiso 1 1 calc GR
C49 C 0.72844(14) 0.3202(2) 0.84202(17) 0.0356(8) Uani 1 1 d .
H49 H 0.693201 0.342414 0.816702 0.043 Uiso 1 1 calc R
C48 C 0.72280(17) 0.3908(2) 0.6532(2) 0.0431(10) Uani 1 1 d .
H48A H 0.717685 0.341531 0.673119 0.065 Uiso 1 1 calc GR
H48B H 0.755181 0.383999 0.646426 0.065 Uiso 1 1 calc GR
H48C H 0.692644 0.396648 0.617319 0.065 Uiso 1 1 calc GR
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'
P P 0.2955 0.4335 '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
Br1 Ag1 Br1 103.542(10) 2_656 .
Br2 Ag1 Br1 93.318(11) . .
Br2 Ag1 Br1 92.309(11) . 2_656
P1 Ag1 Br1 119.82(2) . 2_656
P1 Ag1 Br1 113.122(19) . .
P1 Ag1 Br2 129.29(2) . .
Br1 Ag2 Br2 89.599(11) . 2_656
Br1 Ag2 Br2 96.948(11) . .
Br2 Ag2 Br2 95.925(11) . 2_656
P2 Ag2 Br1 130.11(2) . .
P2 Ag2 Br2 121.34(2) . .
P2 Ag2 Br2 114.271(19) . 2_656
Ag1 Br1 Ag1 76.384(10) 2_656 .
Ag2 Br1 Ag1 82.551(10) . .
Ag2 Br1 Ag1 88.234(11) . 2_656
Ag1 Br2 Ag2 86.485(11) . .
Ag1 Br2 Ag2 86.616(11) . 2_656
Ag2 Br2 Ag2 83.973(11) . 2_656
C21 P1 Ag1 112.20(10) . .
C21 P1 C11 102.72(13) . .
C21 P1 C1 105.29(14) . .
C11 P1 Ag1 112.46(10) . .
C1 P1 Ag1 110.73(9) . .
C1 P1 C11 112.99(13) . .
C25 P2 Ag2 111.07(9) . .
C25 P2 C35 112.60(13) . .
C35 P2 Ag2 109.88(9) . .
C45 P2 Ag2 115.39(10) . .
C45 P2 C25 105.19(13) . .
C45 P2 C35 102.43(14) . .
C27 C26 C25 110.7(2) . .
C3 C2 C1 110.4(2) . .
C28 C27 C26 109.8(2) . .
C33 C27 C26 109.5(2) . .
C33 C27 C28 109.8(2) . .
C29 C30 C25 110.5(2) . .
C22 C21 P1 114.9(2) . .
C5 C6 C1 110.5(2) . .
C9 C3 C2 109.8(2) . .
C4 C3 C2 109.6(2) . .
C4 C3 C9 109.2(3) . .
C23 C22 C21 111.6(3) . .
C26 C25 P2 109.40(19) . .
C26 C25 C30 109.0(2) . .
C26 C25 C31 107.3(2) . .
C30 C25 P2 116.2(2) . .
C30 C25 C31 108.5(2) . .
C31 C25 P2 106.14(19) . .
C32 C31 C25 110.7(2) . .
C16 C11 P1 110.4(2) . .
C16 C11 C12 108.1(2) . .
C20 C11 P1 115.8(2) . .
C20 C11 C16 109.2(2) . .
C20 C11 C12 108.5(2) . .
C12 C11 P1 104.5(2) . .
C2 C1 P1 109.3(2) . .
C2 C1 C6 107.4(2) . .
C2 C1 C7 109.6(2) . .
C6 C1 P1 105.55(19) . .
C7 C1 P1 116.2(2) . .
C7 C1 C6 108.4(2) . .
C27 C28 C29 109.4(2) . .
C3 C9 C8 109.9(3) . .
C27 C33 C32 108.9(2) . .
C36 C37 C43 108.8(3) . .
C38 C37 C36 110.2(3) . .
C38 C37 C43 109.5(3) . .
C36 C35 P2 110.34(19) . .
C40 C35 P2 105.13(19) . .
C40 C35 C36 108.3(2) . .
C41 C35 P2 115.3(2) . .
C41 C35 C36 108.7(2) . .
C41 C35 C40 108.8(2) . .
C46 C45 P2 115.7(2) . .
C24 C23 C22 112.6(3) . .
C30 C29 C28 109.6(2) . .
C30 C29 C34 109.6(2) . .
C28 C29 C34 109.0(2) . .
C45 C46 C47 110.7(3) . .
C15 C16 C11 110.0(3) . .
C3 C4 C5 109.2(2) . .
C31 C32 C33 109.8(2) . .
C31 C32 C34 109.0(3) . .
C34 C32 C33 109.6(3) . .
C1 C7 C8 110.0(2) . .
C37 C36 C35 109.9(2) . .
C39 C40 C35 110.5(2) . .
C6 C5 C10 109.0(3) . .
C4 C5 C6 110.0(2) . .
C4 C5 C10 109.9(3) . .
C11 C20 C18 109.9(2) . .
C37 C38 C39 109.5(3) . .
C42 C41 C35 110.1(3) . .
C19 C18 C20 109.8(3) . .
C17 C18 C20 109.7(3) . .
C17 C18 C19 109.3(3) . .
C13 C19 C18 109.4(3) . .
C13 C12 C11 110.5(3) . .
C9 C8 C7 109.5(3) . .
C9 C8 C10 109.4(3) . .
C10 C8 C7 109.4(3) . .
C39 C44 C42 109.2(3) . .
C40 C39 C38 108.7(3) . .
C44 C39 C40 109.6(3) . .
C44 C39 C38 110.4(3) . .
C17 C15 C16 109.6(3) . .
C17 C15 C14 109.5(3) . .
C14 C15 C16 109.4(3) . .
C18 C17 C15 109.8(3) . .
C48 C47 C46 112.8(3) . .
C41 C42 C44 109.6(3) . .
C41 C42 C43 109.1(3) . .
C44 C42 C43 109.7(3) . .
C32 C34 C29 109.6(2) . .
C5 C10 C8 109.2(3) . .
C15 C14 C13 109.4(3) . .
C37 C43 C42 109.8(3) . .
C19 C13 C12 109.8(3) . .
C19 C13 C14 109.8(3) . .
C14 C13 C12 108.6(3) . .
Cl3 C49 Cl1 109.3(2) . .
Cl2 C49 Cl1 110.6(2) . .
Cl2 C49 Cl3 111.2(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 Br1 2.7787(4) 2_656
Ag1 Br1 2.9074(4) .
Ag1 Br2 2.6990(4) .
Ag1 P1 2.4159(7) .
Ag2 Br1 2.7232(4) .
Ag2 Br2 2.8815(4) 2_656
Ag2 Br2 2.7264(4) .
Ag2 P2 2.4097(7) .
P1 C21 1.856(3) .
P1 C11 1.884(3) .
P1 C1 1.876(3) .
P2 C25 1.871(3) .
P2 C35 1.877(3) .
P2 C45 1.853(3) .
Cl1 C49 1.768(4) .
Cl3 C49 1.762(4) .
Cl2 C49 1.744(4) .
C26 C27 1.536(4) .
C26 C25 1.543(4) .
C2 C3 1.539(4) .
C2 C1 1.541(4) .
C27 C28 1.536(4) .
C27 C33 1.529(4) .
C30 C25 1.544(4) .
C30 C29 1.535(4) .
C21 C22 1.528(4) .
C6 C1 1.556(4) .
C6 C5 1.534(4) .
C3 C9 1.531(4) .
C3 C4 1.527(4) .
C22 C23 1.520(4) .
C25 C31 1.556(4) .
C31 C32 1.534(4) .
C11 C16 1.543(4) .
C11 C20 1.542(4) .
C11 C12 1.552(4) .
C1 C7 1.542(4) .
C28 C29 1.537(4) .
C9 C8 1.531(5) .
C33 C32 1.539(4) .
C37 C36 1.536(4) .
C37 C38 1.526(5) .
C37 C43 1.536(5) .
C35 C36 1.547(4) .
C35 C40 1.546(4) .
C35 C41 1.546(4) .
C45 C46 1.529(4) .
C23 C24 1.516(5) .
C29 C34 1.540(4) .
C46 C47 1.529(4) .
C16 C15 1.539(4) .
C4 C5 1.531(4) .
C32 C34 1.537(4) .
C7 C8 1.546(4) .
C40 C39 1.532(4) .
C5 C10 1.536(4) .
C20 C18 1.542(4) .
C38 C39 1.534(5) .
C41 C42 1.532(5) .
C18 C19 1.534(5) .
C18 C17 1.527(5) .
C19 C13 1.528(5) .
C12 C13 1.538(4) .
C8 C10 1.537(5) .
C44 C39 1.531(5) .
C44 C42 1.534(4) .
C15 C17 1.530(5) .
C15 C14 1.532(5) .
C47 C48 1.524(5) .
C42 C43 1.537(5) .
C14 C13 1.538(5) .
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
1 0.000 0.000 0.000 180.7 52.4
2 0.000 0.000 0.500 180.7 52.4
3 0.176 0.432 0.537 12.7 0.0
4 0.176 0.568 0.037 12.7 0.0
5 0.324 0.068 0.463 12.7 0.5
6 0.324 0.932 0.963 12.7 0.5
7 0.500 0.500 1.000 180.7 52.2
8 0.500 0.500 0.500 180.7 52.2
9 0.676 0.068 0.037 12.7 0.0
10 0.676 0.932 0.537 12.7 0.0
11 0.824 0.432 0.963 12.7 0.5
12 0.824 0.568 0.463 12.7 0.5
