#------------------------------------------------------------------------------
#$Date: 2021-01-04 19:46:29 +0200 (Mon, 04 Jan 2021) $
#$Revision: 260460 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/77/7127722.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_7127722
loop_
_publ_author_name
'Manzano, Richard A.'
'Hill, Anthony F.'
'Georgelin, Rosemary L.'
_publ_section_title
;
 Tetrel and pnictogen functionalised propargylidynes.
;
_journal_issue                   93
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              14597
_journal_page_last               14600
_journal_paper_doi               10.1039/d0cc06196d
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C115 H110 Ag3 B2 N12 O4 P6 W2, C7 H8, N O3'
_chemical_formula_sum            'C122 H118 Ag3 B2 N13 O7 P6 W2'
_chemical_formula_weight         2777.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc260tkm
_audit_creation_date             2020-09-11
_audit_creation_method
;
Olex2 1.3
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_audit_update_record
;
2020-09-12 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.310(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.3770(4)
_cell_length_b                   30.6356(7)
_cell_length_c                   28.8107(16)
_cell_measurement_reflns_used    6546
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      66.7800
_cell_measurement_theta_min      2.8700
_cell_volume                     13429.7(9)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1297
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -105.00 -36.00   1.00   40.00    --  -35.78 -38.00-150.00   69
  2  ω    -51.00  32.00   1.00   40.00    --  -35.78  57.00-180.00   83
  3  ω     27.00  77.00   1.00   40.00    --   35.78-125.00  30.00   50
  4  ω     35.00 103.00   1.00   40.00    --   35.78  57.00 120.00   68
  5  ω     16.00  63.00   1.00   40.00    --   35.78 -99.00-120.00   47
  6  ω     44.00 108.00   1.00   70.00    --  107.33 -95.00   0.00   64
  7  ω     50.00 129.00   1.00   70.00    --  107.33 -30.00 150.00   79
  8  ω     40.00 134.00   1.00   70.00    --  107.33 -77.00 120.00   94
  9  ω     38.00  93.00   1.00   70.00    --  107.33 -95.00  90.00   55
 10  ω     69.00 171.00   1.00   70.00    --  107.33  15.00   0.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0020411000
_diffrn_orient_matrix_UB_12      -0.0101900000
_diffrn_orient_matrix_UB_13      0.0525250000
_diffrn_orient_matrix_UB_21      -0.1012146000
_diffrn_orient_matrix_UB_22      -0.0001186000
_diffrn_orient_matrix_UB_23      -0.0068154000
_diffrn_orient_matrix_UB_31      -0.0001148000
_diffrn_orient_matrix_UB_32      -0.0492272000
_diffrn_orient_matrix_UB_33      -0.0108931000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_unetI/netI     0.1165
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            42754
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.904
_diffrn_reflns_theta_min         2.117
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.624
_exptl_absorpt_correction_T_max  0.61617
_exptl_absorpt_correction_T_min  0.58658
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_description       needle
_exptl_crystal_F_000             5544
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.057
_exptl_crystal_size_min          0.021
_exptl_crystal_size_rad          0.100
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.512
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1381
_refine_ls_number_reflns         25391
_refine_ls_number_restraints     605
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.1040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0632P)²+248.4265P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2215
_refine_ls_wR_factor_ref         0.2481
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14972
_reflns_number_total             25391
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc06196d2.cif
_cod_data_source_block           Compound_11
_cod_database_code               7127722
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C65 H66 Ag3 B2 N12 O4 P2 W2'
_chemical_oxdiff_usercomment     'red needles from toluene'
_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 99.25
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.49
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All B(H) groups, All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 B1-H1 = B2-H2
 1.15 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89 \\sim C90: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C117 \\sim C122 \\sim C121 \\sim C120 \\sim C119 \\sim C118: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C79 \\sim C84 \\sim C83 \\sim C82 \\sim C81 \\sim C80: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C66 \\sim C71 \\sim C70 \\sim C69 \\sim C68 \\sim C67: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C116 \\sim C110 \\sim C115 \\sim C114 \\sim C113 \\sim C112 \\sim C111: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C91 \\sim C96 \\sim C95 \\sim C94 \\sim C93 \\sim C92: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C41 \\sim C46 \\sim C45 \\sim C44 \\sim C43 \\sim C42: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C47 \\sim C48 \\sim C49 \\sim C50 \\sim C51 \\sim C52: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C98 \\sim C99 \\sim C100 \\sim C101 \\sim C102 \\sim C103: within 1.7A with
sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C72 \\sim C73 \\sim C74 \\sim C75 \\sim C76 \\sim C77: within 1.7A with sigma
of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C31 \\sim C32 \\sim C33 \\sim C34 \\sim C35: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
C40 \\sim C39 \\sim C38 \\sim C37 \\sim C36: within 1.7A with sigma of 0.02 and
sigma for terminal atoms of 0.04 within 1.7A
Uanis(C2) = Uanis(C5)
Uanis(C1) = Uanis(C4)
Uanis(C3) = Uanis(C6)
Uanis(C53) = Uanis(C97) = Uanis(C78)
4. Rigid body (RIGU) restrains
 C85, C86, C87, C88, C89, C90
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C116, C110, C115, C114, C113, C112, C111
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C72, C77, C76, C75, C74, C73
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Ternary CH refined with riding coordinates and stretchable bonds:
 B1(H1), B2(H2)
5.b Secondary CH2 refined with riding coordinates:
 C53(H53A,H53B), C97(H97A,H97B), C78(H78A,H78B)
5.c Aromatic/amide H refined with riding coordinates:
 C48(H48), C105(H105), C108(H108), C109(H109), C106(H106), C103(H103),
 C33(H33), C49(H49), C42(H42), C100(H100), C28(H28), C107(H107), C13(H13),
 C55(H55), C99(H99), C51(H51), C67(H67), C65(H65), C92(H92), C52(H52), C76(H76),
  C23(H23), C44(H44), C94(H94), C70(H70), C46(H46), C71(H71), C18(H18),
 C50(H50), C93(H93), C73(H73), C96(H96), C43(H43), C59(H59), C101(H101),
 C74(H74), C45(H45), C102(H102), C57(H57), C77(H77), C56(H56), C63(H63),
 C95(H95), C84(H84), C61(H61), C64(H64), C38(H38), C80(H80), C86(H86), C62(H62),
  C83(H83), C122(H122), C68(H68), C75(H75), C58(H58), C69(H69), C115(H115),
 C113(H113), C87(H87), C89(H89), C90(H90), C112(H112), C82(H82), C88(H88),
 C118(H118), C121(H121), C81(H81), C120(H120), C114(H114), C119(H119),
 C111(H111)
5.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C26(H26A,H26B,H26C), C35(H35A,H35B,
 H35C), C15(H15A,H15B,H15C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C16(H16A,
 H16B,H16C), C21(H21A,H21B,H21C), C36(H36A,H36B,H36C), C40(H40A,H40B,H40C),
 C11(H11A,H11B,H11C), C116(H11D,H11E,H11F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_ins_header
;
TITL RAM-WC3Agdppm_scale3 in P2(1)/n 
REM P2(1)/n (#14 in standard setting)
CELL 1.54184  15.377016  30.635634  28.810686  90.0000  98.3095  90.0000
ZERR    8.00   0.000382   0.000701   0.001566   0.0000   0.0036   0.0000
LATT  1
SYMM -x+1/2, y+1/2,-z+1/2 
SFAC C H B N O P Ag W
UNIT 520.00 528.00 16.00 96.00 32.00 16.00 24.00 16.00
TREF
HKLF 4
END
;
_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 1.139
_oxdiff_exptl_absorpt_empirical_full_min 0.909
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W2 W 0.18047(4) 0.73865(2) 0.68803(3) 0.0502(2) Uani 1 1 d . . . . .
W1 W 0.81817(5) 0.49018(2) 0.74479(3) 0.0544(2) Uani 1 1 d . . . . .
Ag2 Ag 0.56364(6) 0.65556(3) 0.73975(4) 0.0446(3) Uani 1 1 d . . . . .
Ag3 Ag 0.45268(7) 0.58399(4) 0.76116(4) 0.0469(3) Uani 1 1 d . . . . .
Ag1 Ag 0.48660(7) 0.59956(3) 0.66357(4) 0.0488(3) Uani 1 1 d . . . . .
P6 P 0.4257(2) 0.52808(12) 0.63525(15) 0.0446(9) Uani 1 1 d . . . . .
P1 P 0.5147(2) 0.65266(12) 0.60322(14) 0.0435(9) Uani 1 1 d . . . . .
P2 P 0.6195(2) 0.70546(11) 0.68448(16) 0.0472(10) Uani 1 1 d . . . . .
P5 P 0.3733(2) 0.51708(12) 0.73504(15) 0.0469(9) Uani 1 1 d . . . . .
P3 P 0.6129(3) 0.67066(15) 0.82325(15) 0.0558(11) Uani 1 1 d . . . . .
P4 P 0.4969(3) 0.59497(16) 0.84667(16) 0.0630(12) Uani 1 1 d . . . . .
N8 N 0.0546(8) 0.7282(4) 0.5912(5) 0.049(3) Uani 1 1 d . . . . .
N10 N 0.0094(7) 0.7901(4) 0.6404(5) 0.052(3) Uani 1 1 d . . . . .
N5 N 0.7728(7) 0.4297(3) 0.7079(5) 0.051(3) Uani 1 1 d . . . . .
N7 N 0.1061(7) 0.7056(4) 0.6268(4) 0.043(3) Uani 1 1 d . . . . .
N12 N 0.1414(8) 0.7972(4) 0.5976(5) 0.051(3) Uani 1 1 d . . . . .
N3 N 0.8528(7) 0.5062(4) 0.6756(5) 0.053(3) Uani 1 1 d . . . . .
N11 N 0.2058(8) 0.7859(4) 0.6320(5) 0.052(3) Uani 1 1 d . . . . .
N1 N 0.9503(8) 0.4552(4) 0.7527(5) 0.052(3) Uani 1 1 d . . . . .
N4 N 0.8916(8) 0.4772(4) 0.6498(5) 0.053(3) Uani 1 1 d . . . . .
O4 O 0.2767(10) 0.7951(5) 0.7707(5) 0.100(5) Uani 1 1 d . . . . .
N2 N 0.9735(7) 0.4323(4) 0.7162(5) 0.056(4) Uani 1 1 d . . . . .
O5 O 1.1100(10) 0.3790(5) 0.5625(6) 0.097(5) Uani 1 1 d . . . . .
C47 C 0.5940(9) 0.6362(5) 0.5655(6) 0.050(3) Uani 1 1 d . U . . .
C98 C 0.3224(9) 0.5280(4) 0.5961(6) 0.045(3) Uani 1 1 d . U . . .
O3 O 0.1221(9) 0.6770(4) 0.7655(5) 0.081(4) Uani 1 1 d . . . . .
C104 C 0.5009(9) 0.4981(4) 0.6055(5) 0.041(3) Uani 1 1 d . . . . .
C48 C 0.6274(9) 0.5958(5) 0.5687(6) 0.053(4) Uani 1 1 d . U . . .
H48 H 0.608749 0.576271 0.590010 0.063 Uiso 1 1 calc R U . . .
N6 N 0.8234(8) 0.4090(4) 0.6773(5) 0.053(3) Uani 1 1 d . . . . .
C41 C 0.4158(8) 0.6661(4) 0.5631(5) 0.040(3) Uani 1 1 d . U . . .
C105 C 0.4799(10) 0.4790(5) 0.5605(6) 0.057(4) Uani 1 1 d . . . . .
H105 H 0.422571 0.480726 0.545107 0.068 Uiso 1 1 calc R U . . .
C108 C 0.6494(9) 0.4714(5) 0.6038(6) 0.051(4) Uani 1 1 d . . . . .
H108 H 0.707150 0.469766 0.618699 0.061 Uiso 1 1 calc R U . . .
C4 C 0.2799(9) 0.7033(5) 0.6978(6) 0.047(3) Uani 1 1 d . . . . .
C109 C 0.5881(9) 0.4917(4) 0.6261(6) 0.048(4) Uani 1 1 d . . . . .
H109 H 0.605170 0.501867 0.656446 0.058 Uiso 1 1 calc R U . . .
C106 C 0.5419(11) 0.4580(5) 0.5392(6) 0.059(4) Uani 1 1 d . . . . .
H106 H 0.525280 0.446345 0.509399 0.071 Uiso 1 1 calc R U . . .
N9 N 0.0552(8) 0.7780(5) 0.6838(5) 0.063(4) Uani 1 1 d . . . . .
O6 O 0.9667(10) 0.3711(4) 0.5367(6) 0.101(5) Uani 1 1 d . . . . .
O7 O 1.0479(8) 0.4178(4) 0.5015(5) 0.076(4) Uani 1 1 d . . . . .
C29 C 0.0137(10) 0.6995(5) 0.5591(6) 0.057(4) Uani 1 1 d . . . . .
C103 C 0.2872(9) 0.5678(5) 0.5804(6) 0.054(4) Uani 1 1 d . U . . .
H103 H 0.318560 0.593433 0.587667 0.064 Uiso 1 1 calc R U . . .
C53 C 0.5524(9) 0.7051(5) 0.6272(6) 0.050(2) Uani 1 1 d . . . . .
H53A H 0.501137 0.723160 0.629034 0.060 Uiso 1 1 calc R U . . .
H53B H 0.585729 0.718974 0.605188 0.060 Uiso 1 1 calc R U . . .
C97 C 0.4085(9) 0.4910(5) 0.6831(5) 0.050(2) Uani 1 1 d . . . . .
H97A H 0.462886 0.475404 0.693107 0.060 Uiso 1 1 calc R U . . .
H97B H 0.364554 0.469595 0.670974 0.060 Uiso 1 1 calc R U . . .
C33 C -0.0717(10) 0.8111(5) 0.6917(7) 0.062(4) Uani 1 1 d . U . . .
H33 H -0.117244 0.822625 0.705852 0.074 Uiso 1 1 calc R U . . .
C2 C 0.6506(9) 0.5542(4) 0.7397(6) 0.045(3) Uani 1 1 d . . . . .
C54 C 0.7317(10) 0.6957(5) 0.6752(7) 0.060(4) Uani 1 1 d . U . . .
C49 C 0.6912(10) 0.5818(6) 0.5403(6) 0.061(4) Uani 1 1 d . U . . .
H49 H 0.713597 0.553520 0.542298 0.073 Uiso 1 1 calc R U . . .
C42 C 0.3468(9) 0.6891(5) 0.5801(6) 0.052(4) Uani 1 1 d . U . . .
H42 H 0.355447 0.700583 0.610261 0.062 Uiso 1 1 calc R U . . .
C19 C 0.9088(10) 0.4974(6) 0.6097(7) 0.059(4) Uani 1 1 d . . . . .
O1 O 0.9100(10) 0.5715(5) 0.7969(6) 0.115(6) Uani 1 1 d . . . . .
C100 C 0.1928(10) 0.4921(6) 0.5559(6) 0.065(4) Uani 1 1 d . U . . .
H100 H 0.159890 0.466927 0.548472 0.078 Uiso 1 1 calc R U . . .
C22 C 0.6993(10) 0.4061(5) 0.7067(7) 0.062(5) Uani 1 1 d . . . . .
C34 C -0.0682(10) 0.8097(5) 0.6450(6) 0.054(4) Uani 1 1 d . U . . .
C17 C 0.8470(11) 0.5428(6) 0.6506(7) 0.066(5) Uani 1 1 d . . . . .
C28 C 0.0406(11) 0.6584(6) 0.5746(6) 0.062(5) Uani 1 1 d . . . . .
H28 H 0.023042 0.632180 0.559908 0.075 Uiso 1 1 calc R U . . .
C1 C 0.7166(9) 0.5238(5) 0.7412(6) 0.047(3) Uani 1 1 d . . . . .
C91 C 0.2550(9) 0.5272(5) 0.7238(6) 0.048(3) Uani 1 1 d . U . . .
C107 C 0.6282(11) 0.4532(5) 0.5599(7) 0.062(5) Uani 1 1 d . . . . .
H107 H 0.669533 0.438637 0.545094 0.074 Uiso 1 1 calc R U . . .
C85 C 0.3817(12) 0.4701(6) 0.7717(8) 0.078(5) Uani 1 1 d . U . . .
C78 C 0.6058(9) 0.6229(5) 0.8590(6) 0.050(2) Uani 1 1 d . . . . .
H78A H 0.616297 0.631308 0.891745 0.060 Uiso 1 1 calc R U . . .
H78B H 0.651485 0.602518 0.853513 0.060 Uiso 1 1 calc R U . . .
C32 C 0.0047(10) 0.7924(5) 0.7146(7) 0.058(4) Uani 1 1 d . U . . .
C13 C 1.0808(11) 0.4256(6) 0.7731(7) 0.070(5) Uani 1 1 d . . . . .
H13 H 1.133554 0.417319 0.790918 0.084 Uiso 1 1 calc R U . . .
C3 C 0.5949(9) 0.5815(5) 0.7319(5) 0.045(2) Uani 1 1 d . . . . .
C14 C 1.0545(9) 0.4141(5) 0.7285(7) 0.053(4) Uani 1 1 d . . . . .
C72 C 0.5608(12) 0.7133(6) 0.8531(6) 0.065(4) Uani 1 1 d . U . . .
C5 C 0.3490(9) 0.6745(4) 0.7094(6) 0.045(3) Uani 1 1 d . . . . .
C24 C 0.7821(11) 0.3733(5) 0.6605(7) 0.063(5) Uani 1 1 d . . . . .
C9 C 0.1408(11) 0.7000(6) 0.7358(7) 0.065(5) Uani 1 1 d . . . . .
C55 C 0.7615(11) 0.7018(5) 0.6317(8) 0.071(4) Uani 1 1 d . U . . .
H55 H 0.723599 0.708900 0.604645 0.086 Uiso 1 1 calc R U . . .
C99 C 0.2757(9) 0.4887(5) 0.5830(6) 0.057(4) Uani 1 1 d . U . . .
H99 H 0.299564 0.461621 0.592219 0.069 Uiso 1 1 calc R U . . .
C6 C 0.4065(9) 0.6468(5) 0.7186(5) 0.045(2) Uani 1 1 d . . . . .
N13 N 1.0426(13) 0.3901(6) 0.5335(7) 0.089(5) Uani 1 1 d . . . . .
C10 C 0.2403(11) 0.7741(6) 0.7432(7) 0.067(5) Uani 1 1 d . . . . .
C51 C 0.6852(11) 0.6539(6) 0.5049(6) 0.066(4) Uani 1 1 d . U . . .
H51 H 0.704896 0.672882 0.483472 0.080 Uiso 1 1 calc R U . . .
C67 C 0.7942(12) 0.6536(7) 0.8395(7) 0.082(5) Uani 1 1 d . U . . .
H67 H 0.779044 0.624243 0.840395 0.098 Uiso 1 1 calc R U . . .
C30 C -0.0483(10) 0.7135(6) 0.5180(6) 0.062(4) Uani 1 1 d . . . . .
H30A H -0.092151 0.732181 0.528079 0.093 Uiso 1 1 calc R U . . .
H30B H -0.076155 0.688339 0.502554 0.093 Uiso 1 1 calc R U . . .
H30C H -0.017101 0.729119 0.496731 0.093 Uiso 1 1 calc R U . . .
C27 C 0.0978(10) 0.6629(4) 0.6155(6) 0.052(4) Uani 1 1 d . . . . .
C65 C 0.5663(11) 0.7783(5) 0.7290(7) 0.065(4) Uani 1 1 d . U . . .
H65 H 0.531502 0.758164 0.742012 0.077 Uiso 1 1 calc R U . . .
C92 C 0.1985(10) 0.5045(5) 0.6887(6) 0.058(4) Uani 1 1 d . U . . .
H92 H 0.220912 0.484522 0.669191 0.070 Uiso 1 1 calc R U . . .
O2 O 0.7700(11) 0.4587(6) 0.8412(6) 0.117(6) Uani 1 1 d . . . . .
C66 C 0.7276(11) 0.6838(6) 0.8349(7) 0.069(4) Uani 1 1 d . U . . .
C52 C 0.6217(11) 0.6671(6) 0.5328(7) 0.070(4) Uani 1 1 d . U . . .
H52 H 0.598317 0.695116 0.530204 0.084 Uiso 1 1 calc R U . . .
C60 C 0.6213(11) 0.7640(5) 0.6994(7) 0.065(4) Uani 1 1 d . U . . .
C76 C 0.4426(13) 0.7667(6) 0.8528(7) 0.074(4) Uani 1 1 d . U . . .
H76 H 0.391208 0.779109 0.837411 0.089 Uiso 1 1 calc R U . . .
C23 C 0.7037(12) 0.3696(5) 0.6786(7) 0.073(6) Uani 1 1 d . . . . .
H23 H 0.662481 0.347339 0.672943 0.088 Uiso 1 1 calc R U . . .
C44 C 0.2533(11) 0.6783(6) 0.5064(7) 0.067(4) Uani 1 1 d . U . . .
H44 H 0.198329 0.680672 0.488281 0.080 Uiso 1 1 calc R U . . .
C12 C 1.0170(11) 0.4518(6) 0.7890(7) 0.065(5) Uani 1 1 d . . . . .
C94 C 0.0766(11) 0.5398(6) 0.7143(7) 0.073(5) Uani 1 1 d . U . . .
H94 H 0.016159 0.543702 0.711732 0.087 Uiso 1 1 calc R U . . .
C70 C 0.8427(11) 0.7401(6) 0.8334(7) 0.074(4) Uani 1 1 d . U . . .
H70 H 0.857008 0.769340 0.830473 0.088 Uiso 1 1 calc R U . . .
C46 C 0.4036(10) 0.6526(6) 0.5168(6) 0.062(4) Uani 1 1 d . U . . .
H46 H 0.449132 0.639366 0.503928 0.074 Uiso 1 1 calc R U . . .
C71 C 0.7552(11) 0.7262(6) 0.8308(7) 0.067(4) Uani 1 1 d . U . . .
H71 H 0.711926 0.747572 0.825809 0.081 Uiso 1 1 calc R U . . .
C18 C 0.8821(12) 0.5375(7) 0.6097(7) 0.079(6) Uani 1 1 d . . . . .
H18 H 0.885828 0.558497 0.586695 0.095 Uiso 1 1 calc R U . . .
C50 C 0.7174(11) 0.6114(6) 0.5103(6) 0.063(4) Uani 1 1 d . U . . .
H50 H 0.759685 0.602770 0.492168 0.075 Uiso 1 1 calc R U . . .
C31 C 0.0325(12) 0.7885(6) 0.7661(7) 0.078(6) Uani 1 1 d . U . . .
H31A H 0.023705 0.758994 0.775786 0.117 Uiso 1 1 calc R U . . .
H31B H -0.001823 0.807936 0.782225 0.117 Uiso 1 1 calc R U . . .
H31C H 0.093577 0.795902 0.773502 0.117 Uiso 1 1 calc R U . . .
C26 C 0.1426(12) 0.6277(6) 0.6465(7) 0.076(6) Uani 1 1 d . . . . .
H26A H 0.203742 0.626635 0.643013 0.114 Uiso 1 1 calc R U . . .
H26B H 0.115766 0.600043 0.637795 0.114 Uiso 1 1 calc R U . . .
H26C H 0.137086 0.633923 0.678633 0.114 Uiso 1 1 calc R U . . .
C93 C 0.1095(11) 0.5126(6) 0.6841(7) 0.067(4) Uani 1 1 d . U . . .
H93 H 0.071787 0.499336 0.660091 0.081 Uiso 1 1 calc R U . . .
C35 C -0.1319(11) 0.8259(6) 0.6035(7) 0.076(5) Uani 1 1 d . U . . .
H35A H -0.102422 0.846168 0.585702 0.113 Uiso 1 1 calc R U . . .
H35B H -0.180475 0.840202 0.614629 0.113 Uiso 1 1 calc R U . . .
H35C H -0.153026 0.801644 0.584042 0.113 Uiso 1 1 calc R U . . .
C73 C 0.5985(11) 0.7292(6) 0.8975(6) 0.069(4) Uani 1 1 d . U . . .
H73 H 0.650448 0.717285 0.912951 0.082 Uiso 1 1 calc R U . . .
C79 C 0.4241(13) 0.6296(7) 0.8758(7) 0.076(5) Uani 1 1 d . U . . .
C96 C 0.2194(9) 0.5544(6) 0.7516(7) 0.063(4) Uani 1 1 d . U . . .
H96 H 0.255886 0.569600 0.774646 0.075 Uiso 1 1 calc R U . . .
C39 C 0.1733(12) 0.8267(6) 0.5688(7) 0.074(5) Uani 1 1 d . U . . .
C43 C 0.2686(11) 0.6945(6) 0.5525(6) 0.068(4) Uani 1 1 d . U . . .
H43 H 0.223737 0.709317 0.564322 0.082 Uiso 1 1 calc R U . . .
C59 C 0.7935(12) 0.6848(7) 0.7145(8) 0.082(5) Uani 1 1 d . U . . .
H59 H 0.773365 0.678354 0.742686 0.099 Uiso 1 1 calc R U . . .
C37 C 0.2794(10) 0.8096(6) 0.6262(7) 0.064(4) Uani 1 1 d . U . . .
C15 C 1.0979(11) 0.3880(6) 0.6949(7) 0.079(6) Uani 1 1 d . . . . .
H15A H 1.065642 0.361481 0.687508 0.119 Uiso 1 1 calc R U . . .
H15B H 1.156888 0.381082 0.708835 0.119 Uiso 1 1 calc R U . . .
H15C H 1.099368 0.404578 0.666798 0.119 Uiso 1 1 calc R U . . .
C101 C 0.1594(11) 0.5310(7) 0.5403(6) 0.066(4) Uani 1 1 d . U . . .
H101 H 0.106027 0.531870 0.520504 0.079 Uiso 1 1 calc R U . . .
C74 C 0.5572(12) 0.7622(6) 0.9174(7) 0.073(4) Uani 1 1 d . U . . .
H74 H 0.581610 0.772350 0.946834 0.088 Uiso 1 1 calc R U . . .
C25 C 0.8248(11) 0.3424(5) 0.6279(7) 0.070(5) Uani 1 1 d . . . . .
H25A H 0.829426 0.357022 0.598939 0.104 Uiso 1 1 calc R U . . .
H25B H 0.789175 0.316718 0.621760 0.104 Uiso 1 1 calc R U . . .
H25C H 0.882379 0.334162 0.642871 0.104 Uiso 1 1 calc R U . . .
C45 C 0.3212(12) 0.6593(6) 0.4894(6) 0.070(4) Uani 1 1 d . U . . .
H45 H 0.313261 0.650192 0.458257 0.084 Uiso 1 1 calc R U . . .
C102 C 0.2025(10) 0.5690(6) 0.5529(6) 0.068(4) Uani 1 1 d . U . . .
H102 H 0.176664 0.595596 0.543657 0.081 Uiso 1 1 calc R U . . .
B1 B 0.9084(12) 0.4306(7) 0.6686(8) 0.069(7) Uani 1 1 d D . . . .
H1 H 0.9397(13) 0.4103(8) 0.6416(10) 0.083 Uiso 1 1 calc DR U . . .
C57 C 0.9097(11) 0.6893(6) 0.6691(8) 0.078(5) Uani 1 1 d . U . . .
H57 H 0.969343 0.688140 0.666704 0.094 Uiso 1 1 calc R U . . .
C77 C 0.4829(12) 0.7319(6) 0.8318(6) 0.064(4) Uani 1 1 d . U . . .
H77 H 0.456492 0.721209 0.802967 0.076 Uiso 1 1 calc R U . . .
C56 C 0.8524(13) 0.6963(7) 0.6319(9) 0.087(5) Uani 1 1 d . U . . .
H56 H 0.873193 0.697842 0.603203 0.105 Uiso 1 1 calc R U . . .
C20 C 0.9550(12) 0.4719(8) 0.5749(7) 0.089(7) Uani 1 1 d . . . . .
H20A H 1.014690 0.466246 0.588564 0.133 Uiso 1 1 calc R U . . .
H20B H 0.954508 0.488709 0.546773 0.133 Uiso 1 1 calc R U . . .
H20C H 0.925042 0.444756 0.567613 0.133 Uiso 1 1 calc R U . . .
C63 C 0.6148(12) 0.8494(6) 0.7235(8) 0.083(5) Uani 1 1 d . U . . .
H63 H 0.612971 0.878833 0.731178 0.100 Uiso 1 1 calc R U . . .
C16 C 0.8050(12) 0.5843(5) 0.6681(8) 0.081(6) Uani 1 1 d . . . . .
H16A H 0.742626 0.580356 0.665747 0.122 Uiso 1 1 calc R U . . .
H16B H 0.817254 0.608770 0.649265 0.122 Uiso 1 1 calc R U . . .
H16C H 0.829158 0.589641 0.700258 0.122 Uiso 1 1 calc R U . . .
C117 C 0.5132(19) 0.5443(8) 0.8834(9) 0.101(6) Uani 1 1 d . U . . .
C95 C 0.1287(11) 0.5608(6) 0.7473(8) 0.077(5) Uani 1 1 d . U . . .
H95 H 0.105166 0.579665 0.767498 0.093 Uiso 1 1 calc R U . . .
C110 C 1.3586(18) 0.3437(10) 0.6243(8) 0.111(6) Uani 1 1 d . U . . .
C84 C 0.3493(13) 0.6449(7) 0.8492(8) 0.081(5) Uani 1 1 d . U . . .
H84 H 0.335391 0.636371 0.818039 0.097 Uiso 1 1 calc R U . . .
C61 C 0.6764(13) 0.7930(5) 0.6824(8) 0.084(5) Uani 1 1 d . U . . .
H61 H 0.715568 0.784176 0.662481 0.101 Uiso 1 1 calc R U . . .
B2 B 0.0476(10) 0.7777(6) 0.5953(8) 0.056(5) Uani 1 1 d D . . . .
H2 H 0.0032(13) 0.7912(6) 0.5631(10) 0.067 Uiso 1 1 calc DR U . . .
C64 C 0.5608(12) 0.8215(6) 0.7401(7) 0.074(5) Uani 1 1 d . U . . .
H64 H 0.520239 0.831168 0.758836 0.088 Uiso 1 1 calc R U . . .
C38 C 0.2599(11) 0.8331(6) 0.5874(7) 0.075(5) Uani 1 1 d . U . . .
H38 H 0.298939 0.851196 0.574647 0.090 Uiso 1 1 calc R U . . .
C80 C 0.4463(14) 0.6404(7) 0.9239(8) 0.091(5) Uani 1 1 d . U . . .
H80 H 0.495423 0.628938 0.942491 0.109 Uiso 1 1 calc R U . . .
C21 C 0.6271(10) 0.4169(6) 0.7351(8) 0.083(7) Uani 1 1 d . . . . .
H21A H 0.637389 0.401804 0.764552 0.124 Uiso 1 1 calc R U . . .
H21B H 0.571528 0.407994 0.718149 0.124 Uiso 1 1 calc R U . . .
H21C H 0.626322 0.447802 0.740585 0.124 Uiso 1 1 calc R U . . .
C86 C 0.4630(14) 0.4612(7) 0.7989(8) 0.091(5) Uani 1 1 d . U . . .
H86 H 0.508360 0.481151 0.798156 0.110 Uiso 1 1 calc R U . . .
C36 C 0.3632(10) 0.8044(6) 0.6592(7) 0.077(6) Uani 1 1 d . U . . .
H36A H 0.354134 0.813122 0.690110 0.116 Uiso 1 1 calc R U . . .
H36B H 0.407879 0.822364 0.648884 0.116 Uiso 1 1 calc R U . . .
H36C H 0.381354 0.774410 0.659658 0.116 Uiso 1 1 calc R U . . .
C62 C 0.6715(13) 0.8355(5) 0.6959(8) 0.086(5) Uani 1 1 d . U . . .
H62 H 0.709443 0.855628 0.685381 0.103 Uiso 1 1 calc R U . . .
C7 C 0.7917(13) 0.4679(8) 0.8048(8) 0.086(6) Uani 1 1 d . . . . .
C83 C 0.2929(14) 0.6740(8) 0.8693(8) 0.098(6) Uani 1 1 d . U . . .
H83 H 0.242340 0.684844 0.851422 0.117 Uiso 1 1 calc R U . . .
C8 C 0.8788(14) 0.5430(8) 0.7760(8) 0.095(7) Uani 1 1 d . . . . .
C122 C 0.4612(18) 0.5308(9) 0.9118(9) 0.113(6) Uani 1 1 d . U . . .
H122 H 0.410299 0.546362 0.914567 0.136 Uiso 1 1 calc R U . . .
C68 C 0.8823(13) 0.6640(7) 0.8428(8) 0.091(5) Uani 1 1 d . U . . .
H68 H 0.924814 0.642220 0.846487 0.110 Uiso 1 1 calc R U . . .
C75 C 0.4788(13) 0.7817(7) 0.8950(7) 0.077(4) Uani 1 1 d . U . . .
H75 H 0.452797 0.804543 0.909252 0.092 Uiso 1 1 calc R U . . .
C58 C 0.8811(12) 0.6835(7) 0.7129(8) 0.088(5) Uani 1 1 d . U . . .
H58 H 0.921115 0.678865 0.739892 0.106 Uiso 1 1 calc R U . . .
C69 C 0.9066(13) 0.7080(7) 0.8405(8) 0.090(5) Uani 1 1 d . U . . .
H69 H 0.965727 0.715627 0.843802 0.108 Uiso 1 1 calc R U . . .
C40 C 0.1166(14) 0.8460(8) 0.5261(8) 0.111(8) Uani 1 1 d . U . . .
H40A H 0.098635 0.823265 0.503868 0.166 Uiso 1 1 calc R U . . .
H40B H 0.149691 0.867539 0.511977 0.166 Uiso 1 1 calc R U . . .
H40C H 0.065513 0.859400 0.535642 0.166 Uiso 1 1 calc R U . . .
C115 C 1.3437(19) 0.2957(10) 0.6153(9) 0.125(6) Uani 1 1 d . U . . .
H115 H 1.294243 0.280742 0.621765 0.150 Uiso 1 1 calc R U . . .
C11 C 1.0174(14) 0.4705(8) 0.8350(7) 0.102(8) Uani 1 1 d . . . . .
H11A H 1.012228 0.501649 0.832364 0.153 Uiso 1 1 calc R U . . .
H11B H 1.071449 0.463172 0.854500 0.153 Uiso 1 1 calc R U . . .
H11C H 0.968825 0.459099 0.848720 0.153 Uiso 1 1 calc R U . . .
C113 C 1.4871(18) 0.2965(10) 0.5888(9) 0.125(6) Uani 1 1 d . U . . .
H113 H 1.531719 0.279782 0.579258 0.149 Uiso 1 1 calc R U . . .
C87 C 0.4802(16) 0.4236(7) 0.8273(9) 0.101(6) Uani 1 1 d . U . . .
H87 H 0.534971 0.417833 0.844479 0.121 Uiso 1 1 calc R U . . .
C89 C 0.3357(16) 0.4032(8) 0.8048(10) 0.117(6) Uani 1 1 d . U . . .
H89 H 0.287363 0.385691 0.807694 0.141 Uiso 1 1 calc R U . . .
C90 C 0.3269(15) 0.4389(7) 0.7743(9) 0.108(6) Uani 1 1 d . U . . .
H90 H 0.275087 0.440157 0.753230 0.130 Uiso 1 1 calc R U . . .
C112 C 1.4974(17) 0.3424(10) 0.5954(9) 0.119(6) Uani 1 1 d . U . . .
H112 H 1.544677 0.356902 0.585641 0.142 Uiso 1 1 calc R U . . .
C82 C 0.3143(16) 0.6856(9) 0.9153(9) 0.110(6) Uani 1 1 d . U . . .
H82 H 0.277039 0.704460 0.928335 0.131 Uiso 1 1 calc R U . . .
C88 C 0.4064(17) 0.3953(8) 0.8273(10) 0.115(6) Uani 1 1 d . U . . .
H88 H 0.413014 0.369929 0.845252 0.138 Uiso 1 1 calc R U . . .
C118 C 0.592(2) 0.5242(9) 0.8835(10) 0.127(7) Uani 1 1 d . U . . .
H118 H 0.630960 0.535442 0.864874 0.153 Uiso 1 1 calc R U . . .
C121 C 0.481(2) 0.4917(10) 0.9393(9) 0.125(7) Uani 1 1 d . U . . .
H121 H 0.442578 0.481308 0.958641 0.150 Uiso 1 1 calc R U . . .
C81 C 0.3859(16) 0.6711(8) 0.9424(9) 0.107(6) Uani 1 1 d . U . . .
H81 H 0.398111 0.680501 0.973320 0.128 Uiso 1 1 calc R U . . .
C120 C 0.553(2) 0.4717(11) 0.9367(10) 0.138(7) Uani 1 1 d . U . . .
H120 H 0.563703 0.445586 0.953026 0.165 Uiso 1 1 calc R U . . .
C116 C 1.2818(18) 0.3652(10) 0.6413(10) 0.148(10) Uani 1 1 d . U . . .
H11D H 1.230598 0.361791 0.618269 0.222 Uiso 1 1 calc R U . . .
H11E H 1.293986 0.395743 0.646325 0.222 Uiso 1 1 calc R U . . .
H11F H 1.271653 0.351992 0.670242 0.222 Uiso 1 1 calc R U . . .
C114 C 1.4084(19) 0.2773(11) 0.5970(10) 0.130(6) Uani 1 1 d . U . . .
H114 H 1.400877 0.248086 0.588715 0.156 Uiso 1 1 calc R U . . .
C119 C 0.617(2) 0.4864(10) 0.9114(11) 0.147(8) Uani 1 1 d . U . . .
H119 H 0.670913 0.472830 0.912228 0.176 Uiso 1 1 calc R U . . .
C111 C 1.4349(17) 0.3652(10) 0.6167(9) 0.121(6) Uani 1 1 d . U . . .
H111 H 1.444217 0.394204 0.625604 0.145 Uiso 1 1 calc R U . . .
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'
B B 0.0090 0.0039 '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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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
0 19 4 0.0105
0 -19 -4 0.0105
1 19 3 0.0124
-10 -3 4 0.0721
10 0 -5 0.0894
1 -14 -13 0.0189
0 19 -7 0.0063
-1 -15 13 0.0214
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N7 W2 N11 81.1(4) . . ?
N7 W2 N9 82.1(5) . . ?
N11 W2 N9 81.5(5) . . ?
C4 W2 N7 99.9(6) . . ?
C4 W2 N11 105.0(6) . . ?
C4 W2 N9 173.3(6) . . ?
C4 W2 C9 82.9(7) . . ?
C4 W2 C10 85.7(7) . . ?
C9 W2 N7 96.0(6) . . ?
C9 W2 N11 171.9(6) . . ?
C9 W2 N9 90.6(6) . . ?
C9 W2 C10 85.8(8) . . ?
C10 W2 N7 174.3(6) . . ?
C10 W2 N11 96.4(7) . . ?
C10 W2 N9 92.5(6) . . ?
N5 W1 N1 82.4(4) . . ?
N3 W1 N5 81.4(5) . . ?
N3 W1 N1 82.3(5) . . ?
C1 W1 N5 103.6(5) . . ?
C1 W1 N3 97.9(6) . . ?
C1 W1 N1 174.0(6) . . ?
C1 W1 C7 87.8(8) . . ?
C1 W1 C8 84.9(8) . . ?
C7 W1 N5 92.4(8) . . ?
C7 W1 N3 172.3(7) . . ?
C7 W1 N1 92.5(7) . . ?
C7 W1 C8 91.6(10) . . ?
C8 W1 N5 170.8(7) . . ?
C8 W1 N3 94.0(8) . . ?
C8 W1 N1 89.1(7) . . ?
Ag3 Ag2 Ag1 61.64(4) . . ?
P2 Ag2 Ag3 151.93(11) . . ?
P2 Ag2 Ag1 91.17(10) . . ?
P2 Ag2 P3 115.52(14) . . ?
P3 Ag2 Ag3 92.40(10) . . ?
P3 Ag2 Ag1 152.37(11) . . ?
C3 Ag2 Ag3 54.7(3) . . ?
C3 Ag2 Ag1 54.5(4) . . ?
C3 Ag2 P2 116.5(4) . . ?
C3 Ag2 P3 103.8(4) . . ?
C3 Ag2 C6 94.6(5) . . ?
C6 Ag2 Ag3 51.2(3) . . ?
C6 Ag2 Ag1 57.3(3) . . ?
C6 Ag2 P2 109.7(4) . . ?
C6 Ag2 P3 115.0(4) . . ?
Ag2 Ag3 Ag1 59.21(4) . . ?
P5 Ag3 Ag2 148.29(11) . . ?
P5 Ag3 Ag1 89.51(11) . . ?
P5 Ag3 P4 118.12(15) . . ?
P5 Ag3 C3 107.3(3) . . ?
P4 Ag3 Ag2 91.35(11) . . ?
P4 Ag3 Ag1 149.00(11) . . ?
C3 Ag3 Ag2 50.9(3) . . ?
C3 Ag3 Ag1 52.7(4) . . ?
C3 Ag3 P4 102.4(4) . . ?
C6 Ag3 Ag2 53.8(3) . . ?
C6 Ag3 Ag1 56.8(4) . . ?
C6 Ag3 P5 115.4(4) . . ?
C6 Ag3 P4 115.3(4) . . ?
C6 Ag3 C3 93.6(5) . . ?
Ag2 Ag1 Ag3 59.15(4) . . ?
P6 Ag1 Ag2 150.13(11) . . ?
P6 Ag1 Ag3 93.46(11) . . ?
P6 Ag1 C6 120.4(3) . . ?
P1 Ag1 Ag2 92.83(10) . . ?
P1 Ag1 Ag3 147.80(10) . . ?
P1 Ag1 P6 116.63(14) . . ?
P1 Ag1 C6 102.1(3) . . ?
C3 Ag1 Ag2 50.9(3) . . ?
C3 Ag1 Ag3 52.8(3) . . ?
C3 Ag1 P6 104.3(3) . . ?
C3 Ag1 P1 123.2(3) . . ?
C3 Ag1 C6 87.8(5) . . ?
C6 Ag1 Ag2 52.0(3) . . ?
C6 Ag1 Ag3 49.1(3) . . ?
C98 P6 Ag1 117.6(5) . . ?
C98 P6 C97 105.0(7) . . ?
C104 P6 Ag1 111.9(4) . . ?
C104 P6 C98 105.6(7) . . ?
C104 P6 C97 102.5(6) . . ?
C97 P6 Ag1 112.9(5) . . ?
C47 P1 Ag1 116.1(5) . . ?
C47 P1 C41 104.7(7) . . ?
C41 P1 Ag1 112.5(5) . . ?
C53 P1 Ag1 113.3(5) . . ?
C53 P1 C47 105.6(7) . . ?
C53 P1 C41 103.6(6) . . ?
C53 P2 Ag2 112.4(5) . . ?
C53 P2 C60 101.8(8) . . ?
C54 P2 Ag2 115.1(6) . . ?
C54 P2 C53 107.1(8) . . ?
C54 P2 C60 102.3(8) . . ?
C60 P2 Ag2 116.8(6) . . ?
C97 P5 Ag3 114.8(5) . . ?
C91 P5 Ag3 110.6(5) . . ?
C91 P5 C97 109.3(7) . . ?
C85 P5 Ag3 120.4(7) . . ?
C85 P5 C97 97.2(9) . . ?
C85 P5 C91 103.1(8) . . ?
C78 P3 Ag2 111.7(5) . . ?
C78 P3 C72 104.3(8) . . ?
C72 P3 Ag2 120.3(7) . . ?
C66 P3 Ag2 112.4(7) . . ?
C66 P3 C78 102.5(8) . . ?
C66 P3 C72 103.9(8) . . ?
C78 P4 Ag3 111.1(5) . . ?
C78 P4 C117 103.3(10) . . ?
C79 P4 Ag3 115.8(7) . . ?
C79 P4 C78 103.8(7) . . ?
C79 P4 C117 105.2(11) . . ?
C117 P4 Ag3 116.3(8) . . ?
N7 N8 B2 118.6(13) . . ?
C29 N8 N7 109.7(12) . . ?
C29 N8 B2 131.6(15) . . ?
N9 N10 B2 119.0(12) . . ?
C34 N10 N9 111.5(13) . . ?
C34 N10 B2 129.4(14) . . ?
N6 N5 W1 121.2(8) . . ?
C22 N5 W1 132.5(11) . . ?
C22 N5 N6 106.3(12) . . ?
N8 N7 W2 122.4(8) . . ?
C27 N7 W2 131.2(11) . . ?
C27 N7 N8 106.4(12) . . ?
N11 N12 C39 109.2(13) . . ?
N11 N12 B2 120.9(14) . . ?
C39 N12 B2 129.9(15) . . ?
N4 N3 W1 122.5(10) . . ?
C17 N3 W1 132.5(13) . . ?
C17 N3 N4 105.0(14) . . ?
N12 N11 W2 120.8(9) . . ?
N12 N11 C37 107.9(13) . . ?
C37 N11 W2 131.2(12) . . ?
N2 N1 W1 119.8(10) . . ?
N2 N1 C12 107.6(13) . . ?
C12 N1 W1 132.6(12) . . ?
N3 N4 C19 108.8(13) . . ?
N3 N4 B1 118.9(13) . . ?
C19 N4 B1 132.3(14) . . ?
N1 N2 C14 110.0(14) . . ?
N1 N2 B1 119.1(12) . . ?
C14 N2 B1 130.9(15) . . ?
C48 C47 P1 119.9(13) . . ?
C48 C47 C52 120.3(15) . . ?
C52 C47 P1 119.7(12) . . ?
C103 C98 P6 117.9(11) . . ?
C103 C98 C99 120.0(14) . . ?
C99 C98 P6 122.0(11) . . ?
C105 C104 P6 125.0(11) . . ?
C109 C104 P6 121.0(12) . . ?
C109 C104 C105 114.0(13) . . ?
C47 C48 H48 119.2 . . ?
C47 C48 C49 121.7(16) . . ?
C49 C48 H48 119.2 . . ?
N5 N6 B1 118.3(12) . . ?
C24 N6 N5 108.9(13) . . ?
C24 N6 B1 132.8(15) . . ?
C42 C41 P1 119.4(12) . . ?
C46 C41 P1 122.0(10) . . ?
C46 C41 C42 118.5(13) . . ?
C104 C105 H105 119.2 . . ?
C106 C105 C104 121.7(15) . . ?
C106 C105 H105 119.2 . . ?
C109 C108 H108 119.1 . . ?
C109 C108 C107 121.9(14) . . ?
C107 C108 H108 119.1 . . ?
C5 C4 W2 172.8(13) . . ?
C104 C109 H109 118.3 . . ?
C108 C109 C104 123.3(15) . . ?
C108 C109 H109 118.3 . . ?
C105 C106 H106 118.6 . . ?
C105 C106 C107 122.9(17) . . ?
C107 C106 H106 118.6 . . ?
N10 N9 W2 120.4(9) . . ?
C32 N9 W2 135.4(12) . . ?
C32 N9 N10 104.0(12) . . ?
N8 C29 C28 106.3(15) . . ?
N8 C29 C30 122.6(14) . . ?
C28 C29 C30 131.0(16) . . ?
C98 C103 H103 120.4 . . ?
C98 C103 C102 119.2(15) . . ?
C102 C103 H103 120.4 . . ?
P1 C53 P2 117.4(8) . . ?
P1 C53 H53A 107.9 . . ?
P1 C53 H53B 107.9 . . ?
P2 C53 H53A 107.9 . . ?
P2 C53 H53B 107.9 . . ?
H53A C53 H53B 107.2 . . ?
P6 C97 P5 115.6(8) . . ?
P6 C97 H97A 108.4 . . ?
P6 C97 H97B 108.4 . . ?
P5 C97 H97A 108.4 . . ?
P5 C97 H97B 108.4 . . ?
H97A C97 H97B 107.4 . . ?
C34 C33 H33 126.0 . . ?
C34 C33 C32 108.0(15) . . ?
C32 C33 H33 126.0 . . ?
C3 C2 C1 170.6(18) . . ?
C55 C54 P2 123.3(14) . . ?
C55 C54 C59 118.6(16) . . ?
C59 C54 P2 117.8(14) . . ?
C48 C49 H49 121.4 . . ?
C50 C49 C48 117.2(15) . . ?
C50 C49 H49 121.4 . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.3(16) . . ?
C43 C42 H42 119.9 . . ?
N4 C19 C20 119.3(16) . . ?
C18 C19 N4 109.1(16) . . ?
C18 C19 C20 131.6(19) . . ?
C99 C100 H100 119.2 . . ?
C101 C100 H100 119.2 . . ?
C101 C100 C99 121.6(16) . . ?
N5 C22 C23 109.7(15) . . ?
N5 C22 C21 123.6(15) . . ?
C23 C22 C21 126.6(15) . . ?
N10 C34 C35 123.0(15) . . ?
C33 C34 N10 105.8(15) . . ?
C33 C34 C35 131.2(14) . . ?
N3 C17 C18 111.2(18) . . ?
N3 C17 C16 121.2(17) . . ?
C18 C17 C16 127.6(17) . . ?
C29 C28 H28 125.9 . . ?
C27 C28 C29 108.2(16) . . ?
C27 C28 H28 125.9 . . ?
C2 C1 W1 170.8(12) . . ?
C92 C91 P5 122.4(13) . . ?
C96 C91 P5 119.1(13) . . ?
C96 C91 C92 118.3(15) . . ?
C108 C107 C106 116.1(15) . . ?
C108 C107 H107 121.9 . . ?
C106 C107 H107 121.9 . . ?
C86 C85 P5 118.1(15) . . ?
C90 C85 P5 130.2(18) . . ?
C90 C85 C86 111(2) . . ?
P3 C78 P4 113.0(8) . . ?
P3 C78 H78A 109.0 . . ?
P3 C78 H78B 109.0 . . ?
P4 C78 H78A 109.0 . . ?
P4 C78 H78B 109.0 . . ?
H78A C78 H78B 107.8 . . ?
N9 C32 C33 110.7(17) . . ?
N9 C32 C31 121.7(15) . . ?
C33 C32 C31 127.6(15) . . ?
C14 C13 H13 125.2 . . ?
C14 C13 C12 109.7(15) . . ?
C12 C13 H13 125.2 . . ?
Ag2 C3 Ag3 74.4(4) . . ?
Ag2 C3 Ag1 74.5(4) . . ?
Ag1 C3 Ag3 74.5(4) . . ?
C2 C3 Ag2 144.4(12) . . ?
C2 C3 Ag3 127.3(12) . . ?
C2 C3 Ag1 134.0(13) . . ?
N2 C14 C15 121.9(16) . . ?
C13 C14 N2 106.3(15) . . ?
C13 C14 C15 131.8(15) . . ?
C73 C72 P3 121.7(15) . . ?
C77 C72 P3 119.9(14) . . ?
C77 C72 C73 118.3(17) . . ?
C6 C5 C4 175.8(15) . . ?
N6 C24 C23 109.2(16) . . ?
N6 C24 C25 120.4(15) . . ?
C23 C24 C25 130.4(15) . . ?
O3 C9 W2 176.2(16) . . ?
C54 C55 H55 122.2 . . ?
C56 C55 C54 115.6(19) . . ?
C56 C55 H55 122.2 . . ?
C98 C99 H99 121.0 . . ?
C100 C99 C98 118.0(16) . . ?
C100 C99 H99 121.0 . . ?
Ag2 C6 Ag1 70.7(4) . . ?
Ag3 C6 Ag2 75.1(4) . . ?
Ag3 C6 Ag1 74.0(4) . . ?
C5 C6 Ag2 129.9(11) . . ?
C5 C6 Ag3 146.9(12) . . ?
C5 C6 Ag1 130.3(12) . . ?
O5 N13 O6 118.6(18) . . ?
O7 N13 O5 121.5(18) . . ?
O7 N13 O6 119.9(19) . . ?
O4 C10 W2 174.3(19) . . ?
C52 C51 H51 121.1 . . ?
C50 C51 H51 121.1 . . ?
C50 C51 C52 117.8(17) . . ?
C66 C67 H67 118.0 . . ?
C66 C67 C68 124.1(19) . . ?
C68 C67 H67 118.0 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N7 C27 C28 109.3(14) . . ?
N7 C27 C26 122.1(16) . . ?
C28 C27 C26 128.4(15) . . ?
C60 C65 H65 119.2 . . ?
C60 C65 C64 121.6(17) . . ?
C64 C65 H65 119.2 . . ?
C91 C92 H92 120.7 . . ?
C93 C92 C91 118.6(17) . . ?
C93 C92 H92 120.7 . . ?
C67 C66 P3 124.5(13) . . ?
C67 C66 C71 114.2(16) . . ?
C71 C66 P3 120.2(15) . . ?
C47 C52 H52 120.7 . . ?
C51 C52 C47 118.6(17) . . ?
C51 C52 H52 120.7 . . ?
C65 C60 P2 118.0(13) . . ?
C65 C60 C61 119.4(16) . . ?
C61 C60 P2 122.6(14) . . ?
C77 C76 H76 120.1 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 120(2) . . ?
C22 C23 H23 127.1 . . ?
C24 C23 C22 105.8(15) . . ?
C24 C23 H23 127.1 . . ?
C43 C44 H44 121.2 . . ?
C45 C44 H44 121.2 . . ?
C45 C44 C43 117.6(17) . . ?
N1 C12 C13 106.4(17) . . ?
N1 C12 C11 125.3(17) . . ?
C13 C12 C11 128.3(17) . . ?
C93 C94 H94 119.4 . . ?
C95 C94 H94 119.4 . . ?
C95 C94 C93 121.3(18) . . ?
C71 C70 H70 121.7 . . ?
C69 C70 H70 121.7 . . ?
C69 C70 C71 116.6(17) . . ?
C41 C46 H46 120.6 . . ?
C41 C46 C45 118.8(15) . . ?
C45 C46 H46 120.6 . . ?
C66 C71 C70 125.9(17) . . ?
C66 C71 H71 117.0 . . ?
C70 C71 H71 117.0 . . ?
C19 C18 C17 105.9(17) . . ?
C19 C18 H18 127.0 . . ?
C17 C18 H18 127.0 . . ?
C49 C50 C51 124.4(15) . . ?
C49 C50 H50 117.8 . . ?
C51 C50 H50 117.8 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C92 C93 H93 119.8 . . ?
C94 C93 C92 120.5(18) . . ?
C94 C93 H93 119.8 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C72 C73 H73 120.7 . . ?
C74 C73 C72 118.7(19) . . ?
C74 C73 H73 120.7 . . ?
C84 C79 P4 117.5(15) . . ?
C84 C79 C80 122(2) . . ?
C80 C79 P4 120.5(18) . . ?
C91 C96 H96 119.1 . . ?
C91 C96 C95 121.9(17) . . ?
C95 C96 H96 119.1 . . ?
N12 C39 C38 105.7(16) . . ?
N12 C39 C40 122.3(16) . . ?
C38 C39 C40 132.0(17) . . ?
C42 C43 C44 121.6(16) . . ?
C42 C43 H43 119.2 . . ?
C44 C43 H43 119.2 . . ?
C54 C59 H59 118.8 . . ?
C58 C59 C54 122(2) . . ?
C58 C59 H59 118.8 . . ?
N11 C37 C36 121.1(16) . . ?
C38 C37 N11 107.4(15) . . ?
C38 C37 C36 131.4(16) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C100 C101 H101 119.4 . . ?
C100 C101 C102 121.2(16) . . ?
C102 C101 H101 119.4 . . ?
C73 C74 H74 118.7 . . ?
C73 C74 C75 122.7(19) . . ?
C75 C74 H74 118.7 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C44 C45 C46 122.7(17) . . ?
C44 C45 H45 118.6 . . ?
C46 C45 H45 118.6 . . ?
C103 C102 H102 120.1 . . ?
C101 C102 C103 119.8(16) . . ?
C101 C102 H102 120.1 . . ?
N4 B1 N2 109.2(13) . . ?
N4 B1 H1 109.3 . . ?
N2 B1 H1 109.3 . . ?
N6 B1 N4 111.0(14) . . ?
N6 B1 N2 108.9(17) . . ?
N6 B1 H1 109.3 . . ?
C56 C57 H57 120.1 . . ?
C56 C57 C58 119.8(17) . . ?
C58 C57 H57 120.1 . . ?
C72 C77 C76 121.7(17) . . ?
C72 C77 H77 119.2 . . ?
C76 C77 H77 119.2 . . ?
C55 C56 H56 117.4 . . ?
C57 C56 C55 125(2) . . ?
C57 C56 H56 117.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C64 C63 H63 119.8 . . ?
C64 C63 C62 120.4(18) . . ?
C62 C63 H63 119.8 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C122 C117 P4 125(2) . . ?
C122 C117 C118 119(3) . . ?
C118 C117 P4 115(2) . . ?
C94 C95 C96 119.4(19) . . ?
C94 C95 H95 120.3 . . ?
C96 C95 H95 120.3 . . ?
C116 C110 C115 112(3) . . ?
C111 C110 C115 123(3) . . ?
C111 C110 C116 125(3) . . ?
C79 C84 H84 120.0 . . ?
C79 C84 C83 120(2) . . ?
C83 C84 H84 120.0 . . ?
C60 C61 H61 121.5 . . ?
C62 C61 C60 117.1(18) . . ?
C62 C61 H61 121.5 . . ?
N8 B2 N10 110.3(15) . . ?
N8 B2 N12 108.1(11) . . ?
N8 B2 H2 109.7 . . ?
N10 B2 N12 109.4(14) . . ?
N10 B2 H2 109.7 . . ?
N12 B2 H2 109.7 . . ?
C65 C64 H64 120.8 . . ?
C63 C64 C65 118.4(19) . . ?
C63 C64 H64 120.8 . . ?
C39 C38 H38 125.1 . . ?
C37 C38 C39 109.7(16) . . ?
C37 C38 H38 125.1 . . ?
C79 C80 H80 122.3 . . ?
C79 C80 C81 115(2) . . ?
C81 C80 H80 122.3 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C85 C86 H86 118.1 . . ?
C85 C86 C87 124(2) . . ?
C87 C86 H86 118.1 . . ?
C37 C36 H36A 109.5 . . ?
C37 C36 H36B 109.5 . . ?
C37 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C63 C62 C61 123.0(19) . . ?
C63 C62 H62 118.5 . . ?
C61 C62 H62 118.5 . . ?
O2 C7 W1 172(2) . . ?
C84 C83 H83 120.6 . . ?
C82 C83 C84 119(2) . . ?
C82 C83 H83 120.6 . . ?
O1 C8 W1 174(2) . . ?
C117 C122 H122 119.7 . . ?
C117 C122 C121 121(3) . . ?
C121 C122 H122 119.7 . . ?
C67 C68 H68 120.5 . . ?
C67 C68 C69 119(2) . . ?
C69 C68 H68 120.5 . . ?
C76 C75 C74 118.8(19) . . ?
C76 C75 H75 120.6 . . ?
C74 C75 H75 120.6 . . ?
C59 C58 C57 118(2) . . ?
C59 C58 H58 121.0 . . ?
C57 C58 H58 121.0 . . ?
C70 C69 C68 120.0(18) . . ?
C70 C69 H69 120.0 . . ?
C68 C69 H69 120.0 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C110 C115 H115 123.8 . . ?
C114 C115 C110 112(3) . . ?
C114 C115 H115 123.8 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C112 C113 H113 120.8 . . ?
C114 C113 H113 120.8 . . ?
C114 C113 C112 118(3) . . ?
C86 C87 H87 122.8 . . ?
C86 C87 C88 114(2) . . ?
C88 C87 H87 122.8 . . ?
C90 C89 H89 120.2 . . ?
C88 C89 H89 120.2 . . ?
C88 C89 C90 120(2) . . ?
C85 C90 C89 128(2) . . ?
C85 C90 H90 116.0 . . ?
C89 C90 H90 116.0 . . ?
C113 C112 H112 120.6 . . ?
C111 C112 C113 119(3) . . ?
C111 C112 H112 120.6 . . ?
C83 C82 H82 118.5 . . ?
C81 C82 C83 123(3) . . ?
C81 C82 H82 118.5 . . ?
C87 C88 H88 119.0 . . ?
C89 C88 C87 122(2) . . ?
C89 C88 H88 119.0 . . ?
C117 C118 H118 118.8 . . ?
C117 C118 C119 122(3) . . ?
C119 C118 H118 118.8 . . ?
C122 C121 H121 120.5 . . ?
C120 C121 C122 119(3) . . ?
C120 C121 H121 120.5 . . ?
C80 C81 H81 119.6 . . ?
C82 C81 C80 121(2) . . ?
C82 C81 H81 119.6 . . ?
C121 C120 H120 118.0 . . ?
C121 C120 C119 124(3) . . ?
C119 C120 H120 118.0 . . ?
C110 C116 H11D 109.5 . . ?
C110 C116 H11E 109.5 . . ?
C110 C116 H11F 109.5 . . ?
H11D C116 H11E 109.5 . . ?
H11D C116 H11F 109.5 . . ?
H11E C116 H11F 109.5 . . ?
C115 C114 C113 128(3) . . ?
C115 C114 H114 116.2 . . ?
C113 C114 H114 116.2 . . ?
C118 C119 H119 122.8 . . ?
C120 C119 C118 114(3) . . ?
C120 C119 H119 122.8 . . ?
C110 C111 C112 119(3) . . ?
C110 C111 H111 120.6 . . ?
C112 C111 H111 120.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W2 N7 2.206(12) . ?
W2 N11 2.245(13) . ?
W2 C4 1.862(13) . ?
W2 N9 2.261(12) . ?
W2 C9 1.98(2) . ?
W2 C10 2.03(2) . ?
W1 N5 2.198(12) . ?
W1 N3 2.193(14) . ?
W1 N1 2.279(13) . ?
W1 C1 1.860(13) . ?
W1 C7 1.96(2) . ?
W1 C8 2.01(2) . ?
Ag2 Ag3 2.8986(14) . ?
Ag2 Ag1 2.9005(15) . ?
Ag2 P2 2.451(4) . ?
Ag2 P3 2.459(4) . ?
Ag2 C3 2.336(14) . ?
Ag2 C6 2.420(14) . ?
Ag3 Ag1 2.9712(17) . ?
Ag3 P5 2.448(4) . ?
Ag3 P4 2.482(5) . ?
Ag3 C3 2.456(14) . ?
Ag3 C6 2.337(14) . ?
Ag1 P6 2.473(4) . ?
Ag1 P1 2.464(4) . ?
Ag1 C3 2.451(15) . ?
Ag1 C6 2.587(14) . ?
P6 C98 1.811(14) . ?
P6 C104 1.788(14) . ?
P6 C97 1.836(16) . ?
P1 C47 1.818(15) . ?
P1 C41 1.819(14) . ?
P1 C53 1.812(14) . ?
P2 C53 1.814(15) . ?
P2 C54 1.809(15) . ?
P2 C60 1.845(17) . ?
P5 C97 1.844(15) . ?
P5 C91 1.827(15) . ?
P5 C85 1.78(2) . ?
P3 C78 1.801(16) . ?
P3 C72 1.813(18) . ?
P3 C66 1.793(16) . ?
P4 C78 1.868(15) . ?
P4 C79 1.83(2) . ?
P4 C117 1.88(2) . ?
N8 N7 1.388(16) . ?
N8 C29 1.363(19) . ?
N8 B2 1.53(2) . ?
N10 N9 1.394(18) . ?
N10 C34 1.360(17) . ?
N10 B2 1.55(2) . ?
N5 N6 1.409(17) . ?
N5 C22 1.339(17) . ?
N7 C27 1.349(17) . ?
N12 N11 1.341(17) . ?
N12 C39 1.36(2) . ?
N12 B2 1.55(2) . ?
N3 N4 1.351(17) . ?
N3 C17 1.327(19) . ?
N11 C37 1.374(18) . ?
N1 N2 1.356(17) . ?
N1 C12 1.36(2) . ?
N4 C19 1.37(2) . ?
N4 B1 1.54(3) . ?
O4 C10 1.11(2) . ?
N2 C14 1.364(18) . ?
N2 B1 1.58(3) . ?
O5 N13 1.28(2) . ?
C47 C48 1.34(2) . ?
C47 C52 1.44(2) . ?
C98 C103 1.384(19) . ?
C98 C99 1.423(19) . ?
O3 C9 1.18(2) . ?
C104 C105 1.42(2) . ?
C104 C109 1.400(19) . ?
C48 H48 0.9300 . ?
C48 C49 1.43(2) . ?
N6 C24 1.320(19) . ?
N6 B1 1.52(2) . ?
C41 C42 1.419(18) . ?
C41 C46 1.38(2) . ?
C105 H105 0.9300 . ?
C105 C106 1.37(2) . ?
C108 H108 0.9300 . ?
C108 C109 1.36(2) . ?
C108 C107 1.38(2) . ?
C4 C5 1.384(18) . ?
C109 H109 0.9300 . ?
C106 H106 0.9300 . ?
C106 C107 1.38(2) . ?
N9 C32 1.336(19) . ?
O6 N13 1.32(2) . ?
O7 N13 1.26(2) . ?
C29 C28 1.38(2) . ?
C29 C30 1.47(2) . ?
C103 H103 0.9300 . ?
C103 C102 1.42(2) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C97 H97A 0.9700 . ?
C97 H97B 0.9700 . ?
C33 H33 0.9300 . ?
C33 C34 1.36(2) . ?
C33 C32 1.39(2) . ?
C2 C1 1.375(17) . ?
C2 C3 1.195(18) . ?
C54 C55 1.41(2) . ?
C54 C59 1.41(3) . ?
C49 H49 0.9300 . ?
C49 C50 1.35(2) . ?
C42 H42 0.9300 . ?
C42 C43 1.35(2) . ?
C19 C18 1.30(2) . ?
C19 C20 1.52(2) . ?
O1 C8 1.13(2) . ?
C100 H100 0.9300 . ?
C100 C99 1.40(2) . ?
C100 C101 1.35(2) . ?
C22 C23 1.39(2) . ?
C22 C21 1.51(2) . ?
C34 C35 1.51(2) . ?
C17 C18 1.38(3) . ?
C17 C16 1.54(2) . ?
C28 H28 0.9300 . ?
C28 C27 1.37(2) . ?
C91 C92 1.42(2) . ?
C91 C96 1.33(2) . ?
C107 H107 0.9300 . ?
C85 C86 1.40(3) . ?
C85 C90 1.28(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C32 C31 1.49(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.34(2) . ?
C13 C12 1.39(2) . ?
C14 C15 1.49(2) . ?
C72 C73 1.41(2) . ?
C72 C77 1.39(2) . ?
C5 C6 1.226(18) . ?
C24 C23 1.39(2) . ?
C24 C25 1.55(2) . ?
C55 H55 0.9300 . ?
C55 C56 1.41(2) . ?
C99 H99 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.41(2) . ?
C51 C50 1.39(2) . ?
C67 H67 0.9300 . ?
C67 C66 1.37(2) . ?
C67 C68 1.38(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C27 C26 1.50(2) . ?
C65 H65 0.9300 . ?
C65 C60 1.36(2) . ?
C65 C64 1.37(2) . ?
C92 H92 0.9300 . ?
C92 C93 1.38(2) . ?
O2 C7 1.18(2) . ?
C66 C71 1.38(2) . ?
C52 H52 0.9300 . ?
C60 C61 1.37(2) . ?
C76 H76 0.9300 . ?
C76 C77 1.41(2) . ?
C76 C75 1.35(2) . ?
C23 H23 0.9300 . ?
C44 H44 0.9300 . ?
C44 C43 1.40(2) . ?
C44 C45 1.35(2) . ?
C12 C11 1.44(2) . ?
C94 H94 0.9300 . ?
C94 C93 1.35(2) . ?
C94 C95 1.32(2) . ?
C70 H70 0.9300 . ?
C70 C71 1.40(2) . ?
C70 C69 1.38(2) . ?
C46 H46 0.9300 . ?
C46 C45 1.41(2) . ?
C71 H71 0.9300 . ?
C18 H18 0.9300 . ?
C50 H50 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C93 H93 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C73 H73 0.9300 . ?
C73 C74 1.36(2) . ?
C79 C84 1.37(3) . ?
C79 C80 1.42(3) . ?
C96 H96 0.9300 . ?
C96 C95 1.40(2) . ?
C39 C38 1.38(2) . ?
C39 C40 1.52(3) . ?
C43 H43 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.36(2) . ?
C37 C38 1.33(2) . ?
C37 C36 1.49(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C101 H101 0.9300 . ?
C101 C102 1.36(2) . ?
C74 H74 0.9300 . ?
C74 C75 1.41(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C45 H45 0.9300 . ?
C102 H102 0.9300 . ?
B1 H1 1.15(2) . ?
C57 H57 0.9300 . ?
C57 C56 1.30(3) . ?
C57 C58 1.41(3) . ?
C77 H77 0.9300 . ?
C56 H56 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C63 H63 0.9300 . ?
C63 C64 1.33(2) . ?
C63 C62 1.33(3) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C117 C122 1.29(3) . ?
C117 C118 1.36(3) . ?
C95 H95 0.9300 . ?
C110 C115 1.50(4) . ?
C110 C116 1.49(3) . ?
C110 C111 1.39(3) . ?
C84 H84 0.9300 . ?
C84 C83 1.42(3) . ?
C61 H61 0.9300 . ?
C61 C62 1.36(2) . ?
B2 H2 1.15(2) . ?
C64 H64 0.9300 . ?
C38 H38 0.9300 . ?
C80 H80 0.9300 . ?
C80 C81 1.47(3) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C86 H86 0.9300 . ?
C86 C87 1.41(3) . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C62 H62 0.9300 . ?
C83 H83 0.9300 . ?
C83 C82 1.37(3) . ?
C122 H122 0.9300 . ?
C122 C121 1.44(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.40(3) . ?
C75 H75 0.9300 . ?
C58 H58 0.9300 . ?
C69 H69 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C115 H115 0.9300 . ?
C115 C114 1.32(3) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C113 H113 0.9300 . ?
C113 C112 1.42(4) . ?
C113 C114 1.40(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.43(3) . ?
C89 H89 0.9300 . ?
C89 C90 1.40(3) . ?
C89 C88 1.21(3) . ?
C90 H90 0.9300 . ?
C112 H112 0.9300 . ?
C112 C111 1.40(3) . ?
C82 H82 0.9300 . ?
C82 C81 1.33(3) . ?
C88 H88 0.9300 . ?
C118 H118 0.9300 . ?
C118 C119 1.43(3) . ?
C121 H121 0.9300 . ?
C121 C120 1.28(3) . ?
C81 H81 0.9300 . ?
C120 H120 0.9300 . ?
C120 C119 1.37(4) . ?
C116 H11D 0.9600 . ?
C116 H11E 0.9600 . ?
C116 H11F 0.9600 . ?
C114 H114 0.9300 . ?
C119 H119 0.9300 . ?
C111 H111 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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W2 N7 C27 C28 177.1(10) . . . . ?
W2 N7 C27 C26 0(2) . . . . ?
W2 N11 C37 C38 -179.3(12) . . . . ?
W2 N11 C37 C36 4(3) . . . . ?
W2 N9 C32 C33 -173.0(12) . . . . ?
W2 N9 C32 C31 8(3) . . . . ?
W1 N5 N6 C24 179.1(11) . . . . ?
W1 N5 N6 B1 -2.8(19) . . . . ?
W1 N5 C22 C23 -178.5(12) . . . . ?
W1 N5 C22 C21 -3(3) . . . . ?
W1 N3 N4 C19 -177.0(9) . . . . ?
W1 N3 N4 B1 2.8(18) . . . . ?
W1 N3 C17 C18 176.5(12) . . . . ?
W1 N3 C17 C16 -4(2) . . . . ?
W1 N1 N2 C14 -179.8(9) . . . . ?
W1 N1 N2 B1 0.5(18) . . . . ?
W1 N1 C12 C13 179.2(11) . . . . ?
W1 N1 C12 C11 2(3) . . . . ?
Ag2 P2 C53 P1 -42.7(9) . . . . ?
Ag2 P2 C54 C55 144.7(13) . . . . ?
Ag2 P2 C54 C59 -40.5(16) . . . . ?
Ag2 P2 C60 C65 -22.6(18) . . . . ?
Ag2 P2 C60 C61 156.4(16) . . . . ?
Ag2 P3 C78 P4 -49.3(9) . . . . ?
Ag2 P3 C72 C73 -166.4(12) . . . . ?
Ag2 P3 C72 C77 12.2(17) . . . . ?
Ag2 P3 C66 C67 -80(2) . . . . ?
Ag2 P3 C66 C71 87.0(16) . . . . ?
Ag3 P5 C97 P6 -44.0(9) . . . . ?
Ag3 P5 C91 C92 147.8(11) . . . . ?
Ag3 P5 C91 C96 -37.2(14) . . . . ?
Ag3 P5 C85 C86 -37(2) . . . . ?
Ag3 P5 C85 C90 152(2) . . . . ?
Ag3 P4 C78 P3 48.7(9) . . . . ?
Ag3 P4 C79 C84 3.2(18) . . . . ?
Ag3 P4 C79 C80 -175.7(14) . . . . ?
Ag3 P4 C117 C122 -108(2) . . . . ?
Ag3 P4 C117 C118 81(2) . . . . ?
Ag1 P6 C98 C103 6.2(15) . . . . ?
Ag1 P6 C98 C99 -171.0(11) . . . . ?
Ag1 P6 C104 C105 -129.2(12) . . . . ?
Ag1 P6 C104 C109 50.9(12) . . . . ?
Ag1 P6 C97 P5 35.3(9) . . . . ?
Ag1 P1 C47 C48 5.9(15) . . . . ?
Ag1 P1 C47 C52 -173.1(12) . . . . ?
Ag1 P1 C41 C42 66.7(12) . . . . ?
Ag1 P1 C41 C46 -110.0(13) . . . . ?
Ag1 P1 C53 P2 32.8(10) . . . . ?
P6 C98 C103 C102 -174.5(12) . . . . ?
P6 C98 C99 C100 174.5(12) . . . . ?
P6 C104 C105 C106 177.4(12) . . . . ?
P6 C104 C109 C108 -176.0(11) . . . . ?
P1 C47 C48 C49 -178.9(12) . . . . ?
P1 C47 C52 C51 178.3(14) . . . . ?
P1 C41 C42 C43 -171.5(13) . . . . ?
P1 C41 C46 C45 171.9(14) . . . . ?
P2 C54 C55 C56 174.6(14) . . . . ?
P2 C54 C59 C58 -169.6(16) . . . . ?
P2 C60 C61 C62 179.9(17) . . . . ?
P5 C91 C92 C93 176.9(12) . . . . ?
P5 C91 C96 C95 -174.7(14) . . . . ?
P5 C85 C86 C87 -176.1(19) . . . . ?
P5 C85 C90 C89 -178(2) . . . . ?
P3 C72 C73 C74 178.1(13) . . . . ?
P3 C72 C77 C76 -176.8(14) . . . . ?
P3 C66 C71 C70 -172.0(16) . . . . ?
P4 C79 C84 C83 -176.4(15) . . . . ?
P4 C79 C80 C81 175.6(15) . . . . ?
P4 C117 C122 C121 -178(2) . . . . ?
P4 C117 C118 C119 177(2) . . . . ?
N8 N7 C27 C28 -1.7(17) . . . . ?
N8 N7 C27 C26 -178.5(14) . . . . ?
N8 C29 C28 C27 -0.6(19) . . . . ?
N10 N9 C32 C33 2.5(18) . . . . ?
N10 N9 C32 C31 -176.2(15) . . . . ?
N5 N6 C24 C23 0.9(19) . . . . ?
N5 N6 C24 C25 -176.6(14) . . . . ?
N5 N6 B1 N4 -57(2) . . . . ?
N5 N6 B1 N2 63.4(18) . . . . ?
N5 C22 C23 C24 -3(2) . . . . ?
N7 N8 C29 C28 -0.5(17) . . . . ?
N7 N8 C29 C30 177.5(14) . . . . ?
N7 N8 B2 N10 -59.4(16) . . . . ?
N7 N8 B2 N12 60.2(19) . . . . ?
N12 N11 C37 C38 -3(2) . . . . ?
N12 N11 C37 C36 180.0(16) . . . . ?
N12 C39 C38 C37 -1(2) . . . . ?
N3 N4 C19 C18 -0.2(19) . . . . ?
N3 N4 C19 C20 178.3(14) . . . . ?
N3 N4 B1 N2 -62.3(18) . . . . ?
N3 N4 B1 N6 58(2) . . . . ?
N3 C17 C18 C19 0(2) . . . . ?
N11 N12 C39 C38 -1(2) . . . . ?
N11 N12 C39 C40 179.9(19) . . . . ?
N11 N12 B2 N8 -59.6(19) . . . . ?
N11 N12 B2 N10 60.6(17) . . . . ?
N11 C37 C38 C39 3(2) . . . . ?
N1 N2 C14 C13 0.6(18) . . . . ?
N1 N2 C14 C15 -178.3(14) . . . . ?
N1 N2 B1 N4 59.5(18) . . . . ?
N1 N2 B1 N6 -61.9(19) . . . . ?
N4 N3 C17 C18 -0.5(19) . . . . ?
N4 N3 C17 C16 179.4(15) . . . . ?
N4 C19 C18 C17 0(2) . . . . ?
N2 N1 C12 C13 -0.6(18) . . . . ?
N2 N1 C12 C11 -178.2(19) . . . . ?
C47 P1 C41 C42 -166.4(12) . . . . ?
C47 P1 C41 C46 16.9(15) . . . . ?
C47 P1 C53 P2 -95.3(10) . . . . ?
C47 C48 C49 C50 1(2) . . . . ?
C98 P6 C104 C105 -0.1(14) . . . . ?
C98 P6 C104 C109 -179.9(11) . . . . ?
C98 P6 C97 P5 -94.0(9) . . . . ?
C98 C103 C102 C101 -4(3) . . . . ?
C104 P6 C98 C103 -119.5(13) . . . . ?
C104 P6 C98 C99 63.3(14) . . . . ?
C104 P6 C97 P5 155.8(8) . . . . ?
C104 C105 C106 C107 1(3) . . . . ?
C48 C47 C52 C51 -1(3) . . . . ?
C48 C49 C50 C51 -1(3) . . . . ?
N6 N5 C22 C23 3.5(19) . . . . ?
N6 N5 C22 C21 179.4(16) . . . . ?
N6 C24 C23 C22 1(2) . . . . ?
C41 P1 C47 C48 -118.8(14) . . . . ?
C41 P1 C47 C52 62.3(15) . . . . ?
C41 P1 C53 P2 155.0(8) . . . . ?
C41 C42 C43 C44 -1(3) . . . . ?
C41 C46 C45 C44 0(3) . . . . ?
C105 C104 C109 C108 4(2) . . . . ?
C105 C106 C107 C108 -1(3) . . . . ?
C109 C104 C105 C106 -3(2) . . . . ?
C109 C108 C107 C106 2(2) . . . . ?
N9 N10 C34 C33 1.3(18) . . . . ?
N9 N10 C34 C35 -179.5(15) . . . . ?
N9 N10 B2 N8 61.2(18) . . . . ?
N9 N10 B2 N12 -57.6(18) . . . . ?
C29 N8 N7 W2 -177.6(10) . . . . ?
C29 N8 N7 C27 1.4(16) . . . . ?
C29 N8 B2 N10 115.6(19) . . . . ?
C29 N8 B2 N12 -124.7(17) . . . . ?
C29 C28 C27 N7 1.5(19) . . . . ?
C29 C28 C27 C26 178.0(17) . . . . ?
C103 C98 C99 C100 -3(2) . . . . ?
C53 P1 C47 C48 132.3(13) . . . . ?
C53 P1 C47 C52 -46.7(15) . . . . ?
C53 P1 C41 C42 -55.9(13) . . . . ?
C53 P1 C41 C46 127.3(14) . . . . ?
C53 P2 C54 C55 19.0(17) . . . . ?
C53 P2 C54 C59 -166.2(14) . . . . ?
C53 P2 C60 C65 100.2(16) . . . . ?
C53 P2 C60 C61 -80.8(19) . . . . ?
C97 P6 C98 C103 132.6(13) . . . . ?
C97 P6 C98 C99 -44.6(14) . . . . ?
C97 P6 C104 C105 109.6(13) . . . . ?
C97 P6 C104 C109 -70.3(12) . . . . ?
C97 P5 C91 C92 20.4(14) . . . . ?
C97 P5 C91 C96 -164.7(13) . . . . ?
C97 P5 C85 C86 87.8(18) . . . . ?
C97 P5 C85 C90 -84(3) . . . . ?
C54 P2 C53 P1 84.6(10) . . . . ?
C54 P2 C60 C65 -149.2(16) . . . . ?
C54 P2 C60 C61 30(2) . . . . ?
C54 C55 C56 C57 -5(3) . . . . ?
C54 C59 C58 C57 -6(3) . . . . ?
C42 C41 C46 C45 -5(2) . . . . ?
C19 N4 B1 N2 117.4(19) . . . . ?
C19 N4 B1 N6 -122.6(18) . . . . ?
C100 C101 C102 C103 5(3) . . . . ?
C22 N5 N6 C24 -2.7(18) . . . . ?
C22 N5 N6 B1 175.4(16) . . . . ?
C34 N10 N9 W2 174.0(10) . . . . ?
C34 N10 N9 C32 -2.3(18) . . . . ?
C34 N10 B2 N8 -114.4(17) . . . . ?
C34 N10 B2 N12 126.8(16) . . . . ?
C34 C33 C32 N9 -2(2) . . . . ?
C34 C33 C32 C31 176.8(17) . . . . ?
C17 N3 N4 C19 0.4(17) . . . . ?
C17 N3 N4 B1 -179.9(14) . . . . ?
C91 P5 C97 P6 81.0(9) . . . . ?
C91 P5 C85 C86 -160.4(17) . . . . ?
C91 P5 C85 C90 28(3) . . . . ?
C91 C92 C93 C94 -4(3) . . . . ?
C91 C96 C95 C94 -1(3) . . . . ?
C107 C108 C109 C104 -4(2) . . . . ?
C85 P5 C97 P6 -172.3(9) . . . . ?
C85 P5 C91 C92 -82.2(15) . . . . ?
C85 P5 C91 C96 92.7(15) . . . . ?
C85 C86 C87 C88 -2(4) . . . . ?
C78 P3 C72 C73 67.3(15) . . . . ?
C78 P3 C72 C77 -114.1(15) . . . . ?
C78 P3 C66 C67 40(2) . . . . ?
C78 P3 C66 C71 -153.0(16) . . . . ?
C78 P4 C79 C84 125.2(15) . . . . ?
C78 P4 C79 C80 -53.7(18) . . . . ?
C78 P4 C117 C122 130(3) . . . . ?
C78 P4 C117 C118 -41(2) . . . . ?
C32 C33 C34 N10 0.3(19) . . . . ?
C32 C33 C34 C35 -178.8(17) . . . . ?
C14 N2 B1 N4 -120.2(17) . . . . ?
C14 N2 B1 N6 118.5(16) . . . . ?
C14 C13 C12 N1 1(2) . . . . ?
C14 C13 C12 C11 178(2) . . . . ?
C72 P3 C78 P4 82.1(10) . . . . ?
C72 P3 C66 C67 148.1(19) . . . . ?
C72 P3 C66 C71 -44.6(18) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C24 N6 B1 N4 120.7(18) . . . . ?
C24 N6 B1 N2 -119.1(19) . . . . ?
C55 C54 C59 C58 5(3) . . . . ?
C99 C98 C103 C102 3(2) . . . . ?
C99 C100 C101 C102 -5(3) . . . . ?
C67 C66 C71 C70 -3(3) . . . . ?
C67 C68 C69 C70 -2(4) . . . . ?
C30 C29 C28 C27 -178.4(17) . . . . ?
C65 C60 C61 C62 -1(3) . . . . ?
C92 C91 C96 C95 0(3) . . . . ?
C66 P3 C78 P4 -169.8(9) . . . . ?
C66 P3 C72 C73 -39.7(17) . . . . ?
C66 P3 C72 C77 138.9(15) . . . . ?
C66 C67 C68 C69 -1(4) . . . . ?
C52 C47 C48 C49 0(3) . . . . ?
C52 C51 C50 C49 1(3) . . . . ?
C60 P2 C53 P1 -168.4(9) . . . . ?
C60 P2 C54 C55 -87.6(16) . . . . ?
C60 P2 C54 C59 87.1(16) . . . . ?
C60 C65 C64 C63 -4(3) . . . . ?
C60 C61 C62 C63 -2(4) . . . . ?
C12 N1 N2 C14 0.0(17) . . . . ?
C12 N1 N2 B1 -179.7(15) . . . . ?
C12 C13 C14 N2 -1(2) . . . . ?
C12 C13 C14 C15 177.8(17) . . . . ?
C46 C41 C42 C43 5(2) . . . . ?
C71 C70 C69 C68 3(3) . . . . ?
C50 C51 C52 C47 0(3) . . . . ?
C93 C94 C95 C96 -1(3) . . . . ?
C73 C72 C77 C76 2(3) . . . . ?
C73 C74 C75 C76 1(3) . . . . ?
C79 P4 C78 P3 -76.4(11) . . . . ?
C79 P4 C117 C122 22(3) . . . . ?
C79 P4 C117 C118 -150(2) . . . . ?
C79 C84 C83 C82 -1(3) . . . . ?
C79 C80 C81 C82 3(3) . . . . ?
C96 C91 C92 C93 2(2) . . . . ?
C39 N12 N11 W2 178.9(12) . . . . ?
C39 N12 N11 C37 2.2(18) . . . . ?
C39 N12 B2 N8 121.0(19) . . . . ?
C39 N12 B2 N10 -119(2) . . . . ?
C43 C44 C45 C46 4(3) . . . . ?
C59 C54 C55 C56 0(3) . . . . ?
C101 C100 C99 C98 3(3) . . . . ?
C25 C24 C23 C22 178.4(18) . . . . ?
C45 C44 C43 C42 -4(3) . . . . ?
B1 N4 C19 C18 -179.9(17) . . . . ?
B1 N4 C19 C20 -1(3) . . . . ?
B1 N2 C14 C13 -179.7(17) . . . . ?
B1 N2 C14 C15 1(3) . . . . ?
B1 N6 C24 C23 -176.9(18) . . . . ?
B1 N6 C24 C25 6(3) . . . . ?
C77 C72 C73 C74 -1(3) . . . . ?
C77 C76 C75 C74 0(3) . . . . ?
C56 C57 C58 C59 1(3) . . . . ?
C20 C19 C18 C17 -178.4(18) . . . . ?
C16 C17 C18 C19 -179.5(18) . . . . ?
C117 P4 C78 P3 174.0(10) . . . . ?
C117 P4 C79 C84 -126.7(17) . . . . ?
C117 P4 C79 C80 54.4(19) . . . . ?
C117 C122 C121 C120 3(5) . . . . ?
C117 C118 C119 C120 2(5) . . . . ?
C95 C94 C93 C92 3(3) . . . . ?
C110 C115 C114 C113 4(4) . . . . ?
C84 C79 C80 C81 -3(3) . . . . ?
C84 C83 C82 C81 0(4) . . . . ?
B2 N8 N7 W2 -1.5(16) . . . . ?
B2 N8 N7 C27 177.5(13) . . . . ?
B2 N8 C29 C28 -175.9(15) . . . . ?
B2 N8 C29 C30 2(3) . . . . ?
B2 N10 N9 W2 -2.4(18) . . . . ?
B2 N10 N9 C32 -178.7(13) . . . . ?
B2 N10 C34 C33 177.1(15) . . . . ?
B2 N10 C34 C35 -4(3) . . . . ?
B2 N12 N11 W2 -0.6(17) . . . . ?
B2 N12 N11 C37 -177.3(14) . . . . ?
B2 N12 C39 C38 178.9(16) . . . . ?
B2 N12 C39 C40 -1(3) . . . . ?
C64 C65 C60 P2 -177.0(15) . . . . ?
C64 C65 C60 C61 4(3) . . . . ?
C64 C63 C62 C61 1(4) . . . . ?
C80 C79 C84 C83 2(3) . . . . ?
C21 C22 C23 C24 -178.7(18) . . . . ?
C86 C85 C90 C89 10(4) . . . . ?
C86 C87 C88 C89 0(4) . . . . ?
C36 C37 C38 C39 179(2) . . . . ?
C62 C63 C64 C65 1(3) . . . . ?
C83 C82 C81 C80 -1(4) . . . . ?
C122 C117 C118 C119 5(5) . . . . ?
C122 C121 C120 C119 4(5) . . . . ?
C68 C67 C66 P3 171.9(18) . . . . ?
C68 C67 C66 C71 4(3) . . . . ?
C75 C76 C77 C72 -2(3) . . . . ?
C58 C57 C56 C55 5(3) . . . . ?
C69 C70 C71 C66 0(3) . . . . ?
C40 C39 C38 C37 178(2) . . . . ?
C115 C110 C111 C112 6(4) . . . . ?
C113 C112 C111 C110 -9(4) . . . . ?
C90 C85 C86 C87 -3(4) . . . . ?
C90 C89 C88 C87 6(5) . . . . ?
C112 C113 C114 C115 -8(5) . . . . ?
C88 C89 C90 C85 -13(5) . . . . ?
C118 C117 C122 C121 -7(4) . . . . ?
C121 C120 C119 C118 -6(5) . . . . ?
C116 C110 C115 C114 175(2) . . . . ?
C116 C110 C111 C112 -172(2) . . . . ?
C114 C113 C112 C111 10(4) . . . . ?
C111 C110 C115 C114 -3(4) . . . . ?
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
-0.0014 19.0176 3.9293 0.0126 -0.0289 -0.9790
0.0014 -19.0176 -3.9293 -0.0126 0.0289 0.9790
0.9984 19.0144 2.9301 -0.0378 -0.1233 -0.9681
-9.9950 -2.9973 4.0062 0.2206 0.9847 0.1051
9.9954 -0.0073 -4.9949 -0.2419 -0.9776 0.0536
1.0058 -14.0604 -12.9434 -0.5345 -0.0119 0.8330
0.0046 18.9638 -7.0660 -0.5644 0.0454 -0.8566
-1.0070 -14.9366 13.0487 0.8355 0.0148 0.5933
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 1251.7 295.2 ?
2 0.500 1.000 0.500 1251.7 295.2 ?
