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#$Date: 2021-12-13 12:40:51 +0200 (Mon, 13 Dec 2021) $
#$Revision: 271363 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/57/1565704.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.
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data_1565704
loop_
_publ_author_name
'Deems, Justin C.'
'Reibenspies, Joseph H.'
'Lee, Hee-Seung'
'Hancock, Robert D.'
_publ_section_title
;
 Strategies for a fluorescent sensor with receptor and fluorophore
 designed for the recognition of heavy metal ions
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119181
_journal_paper_doi               10.1016/j.ica.2019.119181
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C36 H46 Ag N2 O12, Cl O4'
_chemical_formula_sum            'C36 H46 Ag Cl N2 O16'
_chemical_formula_weight         906.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 105.2530(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.4875(6)
_cell_length_b                   25.2151(12)
_cell_length_c                   24.4961(12)
_cell_measurement_reflns_used    9424
_cell_measurement_temperature    110
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.55
_cell_volume                     8037.4(7)
_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_temperature      110.04
_diffrn_detector                 'Bruker CMOS area detector'
_diffrn_detector_area_resol_mean 10.5
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker CMOS area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0152
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            266026
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.219
_diffrn_reflns_theta_min         2.157
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.641
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6824
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1353 before and 0.0480 after correction.
The Ratio of minimum to maximum transmission is 0.9151.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.498
_exptl_crystal_description       block
_exptl_crystal_F_000             3744
_exptl_crystal_size_max          0.763
_exptl_crystal_size_mid          0.338
_exptl_crystal_size_min          0.206
_refine_diff_density_max         1.282
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       0.00047(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1110
_refine_ls_number_reflns         19738
_refine_ls_number_restraints     196
_refine_ls_restrained_S_all      1.123
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0450
_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)+(0.0432P)²+18.3280P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1157
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17367
_reflns_number_total             19738
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-499-119181.cif
_cod_data_source_block           rh133_sq
_cod_database_code               1565704
_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   0.879
_shelx_estimated_absorpt_t_min   0.641
_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. Rigid bond restraints
 Cl1_1, O1_1, O2_1, O3_1, O4_1
 Cl1_2, O1_2, O2_2, O3_2, O4_2
 Cl1_3, O1_3, O2_3, O3_3, O4_3
 Cl1_4, O1_4, O2_4, O3_4, O4_4
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
Cl1_1 \\sim O1_1 \\sim O2_1 \\sim O3_1 \\sim O4_1 \\sim Cl1_2 \\sim O1_2 \\sim
O2_2 \\sim O3_2 \\sim O4_2 \\sim Cl1_3 \\sim O1_3 \\sim O2_3 \\sim O3_3 \\sim
O4_3 \\sim Cl1_4 \\sim O1_4 \\sim O2_4 \\sim O3_4 \\sim O4_4: within 2A with
sigma of 0.005 and sigma for terminal atoms of 0.01
4. Same fragment restrains
{Cl1_2, O1_2, O2_2, O3_2, O4_2}
{Cl1_3, O1_3, O2_3, O3_3, O4_3}
{Cl1_4, O1_4, O2_4, O3_4, O4_4}
as
{Cl1_1, O1_1, O2_1, O3_1, O4_1} sigma for 1-2: 0.005 1-3: 0.04
5. Others
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=1-FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(1)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=1-FVAR(2)
 Sof(Cl1)=Sof(O1)=Sof(O2)=Sof(O3)=Sof(O4)=FVAR(2)
6.a Secondary CH2 refined with riding coordinates:
 C1A(H1AA,H1AB), C2A(H2AA,H2AB), C3A(H3AA,H3AB), C4A(H4AA,H4AB), C5A(H5AA,
 H5AB), C6A(H6AA,H6AB), C7A(H7AA,H7AB), C8A(H8AA,H8AB), C9A(H9AA,H9AB),
 C10A(H10A,H10B), C11A(H11A,H11B), C12A(H12A,H12B), C13A(H13A,H13B), C25A(H25A,
 H25B), C1B(H1BA,H1BB), C2B(H2BA,H2BB), C3B(H3BA,H3BB), C4B(H4BA,H4BB),
 C5B(H5BA,H5BB), C6B(H6BA,H6BB), C7B(H7BA,H7BB), C8B(H8BA,H8BB), C9B(H9BA,H9BB),
  C10B(H10C,H10D), C11B(H11C,H11D), C12B(H12C,H12D), C13B(H13C,H13D), C25B(H25C,
 H25D)
6.b Aromatic/amide H refined with riding coordinates:
 C15A(H15A), C18A(H18A), C21A(H21A), C27A(H27A), C30A(H30A), C33A(H33A),
 C15B(H15B), C18B(H18B), C21B(H21B), C27B(H27B), C30B(H30B), C33B(H33B)
6.c Idealised Me refined as rotating group:
 C23A(H23A,H23B,H23C), C24A(H24A,H24B,H24C), C35A(H35A,H35B,H35C), C36A(H36A,
 H36B,H36C), C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C35B(H35D,H35E,H35F),
 C36B(H36D,H36E,H36F)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ag1A Ag 1.08070(2) 0.44360(2) 0.35393(2) 0.02743(6) Uani 1 1 d . . . . .
O1A O 1.26830(17) 0.48047(8) 0.35778(9) 0.0320(4) Uani 1 1 d . . . . .
O2A O 1.09501(17) 0.54670(9) 0.36512(9) 0.0353(5) Uani 1 1 d . . . . .
O3A O 0.8811(2) 0.46326(10) 0.36728(10) 0.0433(6) Uani 1 1 d . . . . .
O4A O 1.0425(2) 0.41429(10) 0.44509(10) 0.0448(6) Uani 1 1 d . . . . .
O5A O 1.18732(14) 0.33279(7) 0.18394(8) 0.0252(4) Uani 1 1 d . . . . .
O6A O 1.19657(17) 0.42000(8) 0.18650(9) 0.0333(5) Uani 1 1 d . . . . .
O7A O 1.17184(19) 0.14486(8) 0.17049(9) 0.0373(5) Uani 1 1 d . . . . .
O8A O 1.16202(19) 0.13545(8) 0.27386(9) 0.0367(5) Uani 1 1 d . . . . .
O9A O 0.91464(15) 0.28248(8) 0.24960(9) 0.0309(4) Uani 1 1 d . . . . .
O10A O 0.91840(17) 0.29699(9) 0.33900(9) 0.0389(5) Uani 1 1 d . . . . .
O11A O 0.92706(19) 0.24321(9) 0.06194(10) 0.0393(5) Uani 1 1 d . . . . .
O12A O 0.97555(17) 0.34031(9) 0.04554(9) 0.0352(5) Uani 1 1 d . . . . .
N1A N 0.96961(18) 0.48445(9) 0.27278(10) 0.0271(5) Uani 1 1 d . . . . .
N2A N 1.2050(2) 0.37614(10) 0.39229(10) 0.0307(5) Uani 1 1 d . . . . .
C1A C 1.3124(2) 0.39532(12) 0.39900(13) 0.0347(7) Uani 1 1 d . . . . .
H1AA H 1.3340 0.3864 0.3645 0.042 Uiso 1 1 calc R . . . .
H1AB H 1.3590 0.3767 0.4313 0.042 Uiso 1 1 calc R . . . .
C2A C 1.3223(3) 0.45423(13) 0.40896(14) 0.0375(7) Uani 1 1 d . . . . .
H2AA H 1.2925 0.4644 0.4403 0.045 Uiso 1 1 calc R . . . .
H2AB H 1.3956 0.4647 0.4193 0.045 Uiso 1 1 calc R . . . .
C3A C 1.2745(2) 0.53730(12) 0.36199(14) 0.0339(6) Uani 1 1 d . . . . .
H3AA H 1.2605 0.5526 0.3235 0.041 Uiso 1 1 calc R . . . .
H3AB H 1.3452 0.5475 0.3828 0.041 Uiso 1 1 calc R . . . .
C4A C 1.2000(3) 0.56046(12) 0.39166(14) 0.0360(7) Uani 1 1 d . . . . .
H4AA H 1.2181 0.5478 0.4313 0.043 Uiso 1 1 calc R . . . .
H4AB H 1.2068 0.5996 0.3924 0.043 Uiso 1 1 calc R . . . .
C5A C 1.0532(3) 0.57130(12) 0.31127(14) 0.0359(7) Uani 1 1 d . . . . .
H5AA H 1.1022 0.5982 0.3046 0.043 Uiso 1 1 calc R . . . .
H5AB H 0.9885 0.5897 0.3116 0.043 Uiso 1 1 calc R . . . .
C6A C 1.0319(2) 0.53106(11) 0.26371(13) 0.0300(6) Uani 1 1 d . . . . .
H6AA H 0.9953 0.5490 0.2282 0.036 Uiso 1 1 calc R . . . .
H6AB H 1.0983 0.5181 0.2588 0.036 Uiso 1 1 calc R . . . .
C7A C 0.8655(2) 0.50086(13) 0.27713(14) 0.0342(6) Uani 1 1 d . . . . .
H7AA H 0.8158 0.4725 0.2607 0.041 Uiso 1 1 calc R . . . .
H7AB H 0.8446 0.5332 0.2541 0.041 Uiso 1 1 calc R . . . .
C8A C 0.8592(3) 0.51177(14) 0.33676(15) 0.0416(7) Uani 1 1 d . . . . .
H8AA H 0.9098 0.5393 0.3546 0.050 Uiso 1 1 calc R . . . .
H8AB H 0.7897 0.5245 0.3365 0.050 Uiso 1 1 calc R . . . .
C9A C 0.8962(3) 0.46907(18) 0.42664(16) 0.0545(10) Uani 1 1 d . . . . .
H9AA H 0.8300 0.4760 0.4356 0.065 Uiso 1 1 calc R . . . .
H9AB H 0.9435 0.4989 0.4411 0.065 Uiso 1 1 calc R . . . .
C10A C 0.9417(3) 0.41795(18) 0.45250(16) 0.0545(10) Uani 1 1 d . . . . .
H10A H 0.9443 0.4172 0.4933 0.065 Uiso 1 1 calc R . . . .
H10B H 0.8993 0.3877 0.4338 0.065 Uiso 1 1 calc R . . . .
C11A C 1.0847(3) 0.36185(14) 0.45371(13) 0.0409(8) Uani 1 1 d . . . . .
H11A H 1.0442 0.3375 0.4245 0.049 Uiso 1 1 calc R . . . .
H11B H 1.0824 0.3485 0.4914 0.049 Uiso 1 1 calc R . . . .
C12A C 1.1935(3) 0.36427(13) 0.44992(12) 0.0379(7) Uani 1 1 d . . . . .
H12A H 1.2303 0.3918 0.4764 0.045 Uiso 1 1 calc R . . . .
H12B H 1.2270 0.3298 0.4626 0.045 Uiso 1 1 calc R . . . .
C13A C 1.1896(2) 0.32604(11) 0.35975(12) 0.0292(6) Uani 1 1 d . . . . .
H13A H 1.1246 0.3097 0.3630 0.035 Uiso 1 1 calc R . . . .
H13B H 1.2461 0.3015 0.3776 0.035 Uiso 1 1 calc R . . . .
C14A C 1.1854(2) 0.33064(11) 0.29802(11) 0.0251(5) Uani 1 1 d . . . . .
C15A C 1.1924(2) 0.37706(11) 0.27153(12) 0.0260(5) Uani 1 1 d . . . . .
H15A H 1.1980 0.4091 0.2925 0.031 Uiso 1 1 calc R . . . .
C16A C 1.1919(2) 0.37959(11) 0.21294(12) 0.0262(5) Uani 1 1 d . . . . .
C17A C 1.17984(19) 0.28498(11) 0.20966(11) 0.0234(5) Uani 1 1 d . . . . .
C18A C 1.1784(2) 0.24051(11) 0.17581(11) 0.0259(5) Uani 1 1 d . . . . .
H18A H 1.1816 0.2441 0.1377 0.031 Uiso 1 1 calc R . . . .
C19A C 1.1724(2) 0.19128(11) 0.19874(12) 0.0281(6) Uani 1 1 d . . . . .
C20A C 1.1673(2) 0.18639(11) 0.25555(12) 0.0291(6) Uani 1 1 d . . . . .
C21A C 1.1695(2) 0.23099(11) 0.28824(11) 0.0267(5) Uani 1 1 d . . . . .
H21A H 1.1659 0.2274 0.3263 0.032 Uiso 1 1 calc R . . . .
C22A C 1.1770(2) 0.28195(11) 0.26580(11) 0.0242(5) Uani 1 1 d . . . . .
C23A C 1.1814(3) 0.14883(14) 0.11375(14) 0.0465(9) Uani 1 1 d . . . . .
H23A H 1.1239 0.1695 0.0908 0.070 Uiso 1 1 calc GR . . . .
H23B H 1.1807 0.1132 0.0976 0.070 Uiso 1 1 calc GR . . . .
H23C H 1.2463 0.1665 0.1140 0.070 Uiso 1 1 calc GR . . . .
C24A C 1.1629(3) 0.12912(13) 0.33175(14) 0.0425(8) Uani 1 1 d . . . . .
H24A H 1.1040 0.1478 0.3391 0.064 Uiso 1 1 calc GR . . . .
H24B H 1.2267 0.1438 0.3559 0.064 Uiso 1 1 calc GR . . . .
H24C H 1.1585 0.0913 0.3402 0.064 Uiso 1 1 calc GR . . . .
C25A C 0.9583(2) 0.44881(11) 0.22362(12) 0.0269(5) Uani 1 1 d . . . . .
H25A H 1.0221 0.4507 0.2109 0.032 Uiso 1 1 calc R . . . .
H25B H 0.9015 0.4623 0.1924 0.032 Uiso 1 1 calc R . . . .
C26A C 0.9373(2) 0.39150(11) 0.23369(12) 0.0259(5) Uani 1 1 d . . . . .
C27A C 0.9221(2) 0.37296(12) 0.28262(12) 0.0286(6) Uani 1 1 d . . . . .
H27A H 0.9140 0.3975 0.3105 0.034 Uiso 1 1 calc R . . . .
C28A C 0.9179(2) 0.31676(12) 0.29371(13) 0.0315(6) Uani 1 1 d . . . . .
C29A C 0.9232(2) 0.30078(11) 0.19828(12) 0.0271(5) Uani 1 1 d . . . . .
C30A C 0.9164(2) 0.26254(12) 0.15693(13) 0.0303(6) Uani 1 1 d . . . . .
H30A H 0.9022 0.2267 0.1641 0.036 Uiso 1 1 calc R . . . .
C31A C 0.9305(2) 0.27710(12) 0.10548(13) 0.0308(6) Uani 1 1 d . . . . .
C32A C 0.9534(2) 0.33083(12) 0.09570(12) 0.0292(6) Uani 1 1 d . . . . .
C33A C 0.9528(2) 0.36843(11) 0.13585(12) 0.0269(5) Uani 1 1 d . . . . .
H33A H 0.9627 0.4046 0.1279 0.032 Uiso 1 1 calc R . . . .
C34A C 0.9379(2) 0.35432(11) 0.18883(12) 0.0249(5) Uani 1 1 d . . . . .
C35A C 0.8915(4) 0.19051(14) 0.06788(18) 0.0548(10) Uani 1 1 d . . . . .
H35A H 0.8845 0.1710 0.0325 0.082 Uiso 1 1 calc GR . . . .
H35B H 0.8247 0.1922 0.0766 0.082 Uiso 1 1 calc GR . . . .
H35C H 0.9411 0.1723 0.0987 0.082 Uiso 1 1 calc GR . . . .
C36A C 1.0256(3) 0.39033(14) 0.04176(14) 0.0407(8) Uani 1 1 d . . . . .
H36A H 1.0524 0.3902 0.0083 0.061 Uiso 1 1 calc GR . . . .
H36B H 1.0823 0.3954 0.0758 0.061 Uiso 1 1 calc GR . . . .
H36C H 0.9759 0.4193 0.0387 0.061 Uiso 1 1 calc GR . . . .
Ag1B Ag 0.62255(2) 0.13210(2) 0.35436(2) 0.02598(6) Uani 1 1 d . . . . .
O1B O 0.64766(17) 0.03349(8) 0.35708(9) 0.0329(5) Uani 1 1 d . . . . .
O2B O 0.82138(18) 0.09962(9) 0.35347(9) 0.0381(5) Uani 1 1 d . . . . .
O3B O 0.5950(2) 0.15419(10) 0.44965(10) 0.0446(6) Uani 1 1 d . . . . .
O4B O 0.43281(19) 0.10464(8) 0.37157(9) 0.0367(5) Uani 1 1 d . . . . .
O5B O 0.41713(15) 0.29463(7) 0.26477(8) 0.0241(4) Uani 1 1 d . . . . .
O6B O 0.41841(18) 0.27176(9) 0.35184(8) 0.0345(5) Uani 1 1 d . . . . .
O7B O 0.4063(2) 0.35091(8) 0.07807(9) 0.0385(5) Uani 1 1 d . . . . .
O8B O 0.4475(2) 0.25789(10) 0.04894(10) 0.0515(7) Uani 1 1 d . . . . .
O9B O 0.70120(15) 0.24268(7) 0.18032(8) 0.0246(4) Uani 1 1 d . . . . .
O10B O 0.73347(19) 0.15700(8) 0.18470(9) 0.0370(5) Uani 1 1 d . . . . .
O11B O 0.63759(18) 0.42829(8) 0.16322(9) 0.0353(5) Uani 1 1 d . . . . .
O12B O 0.62160(18) 0.43464(8) 0.26570(9) 0.0356(5) Uani 1 1 d . . . . .
N1B N 0.7429(2) 0.19899(10) 0.39160(10) 0.0342(6) Uani 1 1 d . . . . .
N2B N 0.50796(18) 0.09516(9) 0.27204(10) 0.0247(4) Uani 1 1 d . . . . .
C1B C 0.5753(2) 0.05360(11) 0.25757(12) 0.0281(6) Uani 1 1 d . . . . .
H1BA H 0.6379 0.0707 0.2520 0.034 Uiso 1 1 calc R . . . .
H1BB H 0.5387 0.0369 0.2213 0.034 Uiso 1 1 calc R . . . .
C2B C 0.6070(3) 0.01067(11) 0.30212(12) 0.0324(6) Uani 1 1 d . . . . .
H2BA H 0.5467 -0.0116 0.3024 0.039 Uiso 1 1 calc R . . . .
H2BB H 0.6597 -0.0123 0.2927 0.039 Uiso 1 1 calc R . . . .
C3B C 0.7518(3) 0.01920(12) 0.38516(13) 0.0346(6) Uani 1 1 d . . . . .
H3BA H 0.7584 -0.0199 0.3851 0.041 Uiso 1 1 calc R . . . .
H3BB H 0.7675 0.0310 0.4251 0.041 Uiso 1 1 calc R . . . .
C4B C 0.8290(3) 0.04314(12) 0.35789(14) 0.0371(7) Uani 1 1 d . . . . .
H4BA H 0.8990 0.0335 0.3803 0.045 Uiso 1 1 calc R . . . .
H4BB H 0.8188 0.0279 0.3196 0.045 Uiso 1 1 calc R . . . .
C5B C 0.8732(3) 0.12625(13) 0.40422(15) 0.0432(8) Uani 1 1 d . . . . .
H5BA H 0.9480 0.1193 0.4130 0.052 Uiso 1 1 calc R . . . .
H5BB H 0.8476 0.1134 0.4362 0.052 Uiso 1 1 calc R . . . .
C6B C 0.8526(3) 0.18491(13) 0.39533(15) 0.0427(8) Uani 1 1 d . . . . .
H6BA H 0.8982 0.2047 0.4271 0.051 Uiso 1 1 calc R . . . .
H6BB H 0.8693 0.1960 0.3600 0.051 Uiso 1 1 calc R . . . .
C7B C 0.7370(3) 0.20950(14) 0.45031(13) 0.0442(8) Uani 1 1 d . . . . .
H7BA H 0.7800 0.1830 0.4757 0.053 Uiso 1 1 calc R . . . .
H7BB H 0.7669 0.2449 0.4619 0.053 Uiso 1 1 calc R . . . .
C8B C 0.6320(3) 0.20787(13) 0.45864(14) 0.0449(9) Uani 1 1 d . . . . .
H8BA H 0.6337 0.2195 0.4975 0.054 Uiso 1 1 calc R . . . .
H8BB H 0.5860 0.2320 0.4315 0.054 Uiso 1 1 calc R . . . .
C9B C 0.4947(3) 0.14801(15) 0.45791(15) 0.0468(9) Uani 1 1 d . . . . .
H9BA H 0.4502 0.1779 0.4403 0.056 Uiso 1 1 calc R . . . .
H9BB H 0.4987 0.1475 0.4988 0.056 Uiso 1 1 calc R . . . .
C10B C 0.4513(3) 0.09673(14) 0.43100(14) 0.0432(8) Uani 1 1 d . . . . .
H10C H 0.5007 0.0674 0.4439 0.052 Uiso 1 1 calc R . . . .
H10D H 0.3865 0.0881 0.4408 0.052 Uiso 1 1 calc R . . . .
C11B C 0.4113(3) 0.05774(12) 0.33856(14) 0.0347(7) Uani 1 1 d . . . . .
H11C H 0.3441 0.0429 0.3400 0.042 Uiso 1 1 calc R . . . .
H11D H 0.4651 0.0308 0.3532 0.042 Uiso 1 1 calc R . . . .
C12B C 0.4093(2) 0.07267(11) 0.27858(13) 0.0303(6) Uani 1 1 d . . . . .
H12C H 0.3920 0.0408 0.2544 0.036 Uiso 1 1 calc R . . . .
H12D H 0.3540 0.0990 0.2647 0.036 Uiso 1 1 calc R . . . .
C13B C 0.4856(2) 0.13436(10) 0.22548(11) 0.0246(5) Uani 1 1 d . . . . .
H13C H 0.4285 0.1205 0.1947 0.029 Uiso 1 1 calc R . . . .
H13D H 0.5468 0.1371 0.2104 0.029 Uiso 1 1 calc R . . . .
C14B C 0.45744(19) 0.18947(10) 0.24027(11) 0.0220(5) Uani 1 1 d . . . . .
C15B C 0.4437(2) 0.20297(11) 0.29144(11) 0.0258(5) Uani 1 1 d . . . . .
H15B H 0.4462 0.1759 0.3187 0.031 Uiso 1 1 calc R . . . .
C16B C 0.4254(2) 0.25679(11) 0.30588(11) 0.0255(5) Uani 1 1 d . . . . .
C17B C 0.42556(19) 0.28165(10) 0.21167(10) 0.0213(5) Uani 1 1 d . . . . .
C18B C 0.4113(2) 0.32356(11) 0.17356(11) 0.0242(5) Uani 1 1 d . . . . .
H18B H 0.3969 0.3582 0.1846 0.029 Uiso 1 1 calc R . . . .
C19B C 0.4184(2) 0.31379(12) 0.11954(12) 0.0302(6) Uani 1 1 d . . . . .
C20B C 0.4413(3) 0.26213(12) 0.10368(12) 0.0328(6) Uani 1 1 d . . . . .
C21B C 0.4544(2) 0.22115(11) 0.14187(11) 0.0273(5) Uani 1 1 d . . . . .
H21B H 0.4687 0.1865 0.1308 0.033 Uiso 1 1 calc R . . . .
C22B C 0.44666(19) 0.23029(10) 0.19746(11) 0.0215(5) Uani 1 1 d . . . . .
C23B C 0.3704(3) 0.40208(13) 0.09007(15) 0.0418(8) Uani 1 1 d . . . . .
H23D H 0.3574 0.4242 0.0561 0.063 Uiso 1 1 calc GR . . . .
H23E H 0.4226 0.4190 0.1206 0.063 Uiso 1 1 calc GR . . . .
H23F H 0.3066 0.3979 0.1017 0.063 Uiso 1 1 calc GR . . . .
C24B C 0.4781(5) 0.20635(16) 0.03254(18) 0.0723(15) Uani 1 1 d . . . . .
H24D H 0.4820 0.2077 -0.0068 0.108 Uiso 1 1 calc GR . . . .
H24E H 0.4275 0.1797 0.0362 0.108 Uiso 1 1 calc GR . . . .
H24F H 0.5456 0.1969 0.0572 0.108 Uiso 1 1 calc GR . . . .
C25B C 0.7135(2) 0.24785(11) 0.35785(11) 0.0298(6) Uani 1 1 d . . . . .
H25C H 0.7646 0.2757 0.3738 0.036 Uiso 1 1 calc R . . . .
H25D H 0.6464 0.2600 0.3625 0.036 Uiso 1 1 calc R . . . .
C26B C 0.7051(2) 0.24329(11) 0.29532(11) 0.0250(5) Uani 1 1 d . . . . .
C27B C 0.7218(2) 0.19821(11) 0.26940(12) 0.0273(5) Uani 1 1 d . . . . .
H27B H 0.7356 0.1665 0.2910 0.033 Uiso 1 1 calc R . . . .
C28B C 0.7197(2) 0.19612(11) 0.21033(12) 0.0275(6) Uani 1 1 d . . . . .
C29B C 0.6836(2) 0.28925(10) 0.20557(11) 0.0237(5) Uani 1 1 d . . . . .
C30B C 0.6700(2) 0.33373(11) 0.17081(11) 0.0250(5) Uani 1 1 d . . . . .
H30B H 0.6735 0.3309 0.1327 0.030 Uiso 1 1 calc R . . . .
C31B C 0.6513(2) 0.38217(11) 0.19254(12) 0.0262(5) Uani 1 1 d . . . . .
C32B C 0.6439(2) 0.38525(11) 0.24902(12) 0.0258(5) Uani 1 1 d . . . . .
C33B C 0.6600(2) 0.34095(11) 0.28296(11) 0.0244(5) Uani 1 1 d . . . . .
H33B H 0.6566 0.3436 0.3211 0.029 Uiso 1 1 calc R . . . .
C34B C 0.6814(2) 0.29157(10) 0.26158(11) 0.0237(5) Uani 1 1 d . . . . .
C35B C 0.6486(3) 0.42615(13) 0.10653(15) 0.0437(8) Uani 1 1 d . . . . .
H35D H 0.5962 0.4025 0.0837 0.065 Uiso 1 1 calc GR . . . .
H35E H 0.7171 0.4127 0.1072 0.065 Uiso 1 1 calc GR . . . .
H35F H 0.6399 0.4618 0.0900 0.065 Uiso 1 1 calc GR . . . .
C36B C 0.6104(4) 0.43831(15) 0.32175(15) 0.0520(10) Uani 1 1 d . . . . .
H36D H 0.5547 0.4149 0.3256 0.078 Uiso 1 1 calc GR . . . .
H36E H 0.5941 0.4750 0.3295 0.078 Uiso 1 1 calc GR . . . .
H36F H 0.6747 0.4276 0.3487 0.078 Uiso 1 1 calc GR . . . .
Cl1_1 Cl 0.3889(3) 0.45435(12) 0.57571(16) 0.0454(9) Uani 0.504(6) 1 d D U P A
-1
O1_1 O 0.3455(7) 0.4410(3) 0.6218(3) 0.092(2) Uani 0.504(6) 1 d D U P A -1
O2_1 O 0.3270(6) 0.4926(3) 0.5414(3) 0.076(2) Uani 0.504(6) 1 d D U P A -1
O3_1 O 0.4066(8) 0.4045(3) 0.5546(4) 0.110(3) Uani 0.504(6) 1 d D U P A -1
O4_1 O 0.4824(4) 0.4736(4) 0.6118(3) 0.085(2) Uani 0.504(6) 1 d D U P A -1
Cl1_2 Cl 0.17287(14) 0.47111(6) -0.04929(7) 0.0305(3) Uani 0.799(4) 1 d D U P B
-1
O1_2 O 0.1381(4) 0.49190(14) -0.10551(13) 0.0631(12) Uani 0.799(4) 1 d D U P B
-1
O2_2 O 0.1070(3) 0.48702(14) -0.01542(16) 0.0555(9) Uani 0.799(4) 1 d D U P B -1
O3_2 O 0.1724(3) 0.41440(11) -0.05160(14) 0.0483(9) Uani 0.799(4) 1 d D U P B -1
O4_2 O 0.2745(2) 0.48942(14) -0.02274(13) 0.0481(8) Uani 0.799(4) 1 d D U P B -1
Cl1_3 Cl 0.3952(4) 0.44909(19) 0.5688(2) 0.0829(16) Uani 0.496(6) 1 d D U P A -2
O1_3 O 0.2856(5) 0.4580(4) 0.5453(3) 0.093(2) Uani 0.496(6) 1 d D U P A -2
O2_3 O 0.4334(8) 0.5015(3) 0.5678(4) 0.103(3) Uani 0.496(6) 1 d D U P A -2
O3_3 O 0.4345(13) 0.4437(5) 0.6279(3) 0.156(4) Uani 0.496(6) 1 d D U P A -2
O4_3 O 0.4432(7) 0.4286(4) 0.5287(3) 0.095(3) Uani 0.496(6) 1 d D U P A -2
Cl1_4 Cl 0.1699(6) 0.4833(3) -0.0609(3) 0.051(2) Uani 0.201(4) 1 d D U P B -2
O1_4 O 0.2108(9) 0.4859(5) -0.1095(4) 0.041(2) Uani 0.201(4) 1 d D U P B -2
O2_4 O 0.1932(13) 0.5311(5) -0.0297(6) 0.072(3) Uani 0.201(4) 1 d D U P B -2
O3_4 O 0.0613(7) 0.4815(7) -0.0784(7) 0.072(4) Uani 0.201(4) 1 d D U P B -2
O4_4 O 0.2148(13) 0.4402(6) -0.0257(7) 0.079(4) Uani 0.201(4) 1 d D U P B -2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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
O3_1 Cl1_1 O4_1 109.1(5) . .
O3_4 Cl1_4 O2_4 104.8(11) . .
N1A Ag1A O4A 129.24(8) . .
N1A Ag1A N2A 148.58(8) . .
O2_4 Cl1_4 O1_4 109.2(9) . .
N2A Ag1A O4A 74.37(8) . .
O4_2 Cl1_2 O3_2 109.5(2) . .
C2A O1A C3A 113.0(2) . .
O2_4 Cl1_4 O4_4 108.9(12) . .
C5A O2A C4A 114.5(2) . .
O2_1 Cl1_1 O3_1 121.8(6) . .
C9A O3A C8A 113.7(3) . .
O3_1 Cl1_1 O1_1 102.9(7) . .
O2_2 Cl1_2 O4_2 108.3(2) . .
C10A O4A Ag1A 121.1(2) . .
C10A O4A C11A 113.4(3) . .
O4_2 Cl1_2 O1_2 110.6(2) . .
C11A O4A Ag1A 103.58(18) . .
O3_4 Cl1_4 O4_4 113.6(11) . .
C16A O5A C17A 121.1(2) . .
O3_4 Cl1_4 O1_4 110.1(9) . .
C19A O7A C23A 116.4(2) . .
O4_4 Cl1_4 O1_4 110.0(10) . .
C20A O8A C24A 116.4(2) . .
O2_1 Cl1_1 O4_1 115.4(6) . .
C29A O9A C28A 121.0(2) . .
O2_1 Cl1_1 O1_1 109.2(5) . .
C31A O11A C35A 116.5(3) . .
O4_1 Cl1_1 O1_1 94.0(6) . .
C32A O12A C36A 115.4(2) . .
O2_2 Cl1_2 O3_2 107.9(2) . .
O4_3 Cl1_3 O3_3 124.2(9) . .
O2_2 Cl1_2 O1_2 111.1(3) . .
O4_3 Cl1_3 O2_3 95.3(6) . .
O3_2 Cl1_2 O1_2 109.3(2) . .
O4_3 Cl1_3 O1_3 112.8(6) . .
C6A N1A Ag1A 102.07(17) . .
C7A N1A Ag1A 117.14(18) . .
C7A N1A C6A 111.6(2) . .
C25A N1A Ag1A 108.90(17) . .
C25A N1A C6A 107.4(2) . .
C25A N1A C7A 109.2(2) . .
O3_3 Cl1_3 O2_3 93.8(7) . .
O2_3 Cl1_3 O1_3 100.7(6) . .
O3_3 Cl1_3 O1_3 119.2(9) . .
C1A N2A Ag1A 111.75(18) . .
C12A N2A Ag1A 106.12(19) . .
C12A N2A C1A 107.4(2) . .
C13A N2A Ag1A 114.20(17) . .
C13A N2A C1A 109.3(2) . .
C13A N2A C12A 107.7(2) . .
N2A C1A H1AA 109.2 . .
N2A C1A H1AB 109.2 . .
N2A C1A C2A 112.3(3) . .
H1AA C1A H1AB 107.9 . .
C2A C1A H1AA 109.2 . .
C2A C1A H1AB 109.2 . .
O1A C2A C1A 108.1(2) . .
O1A C2A H2AA 110.1 . .
O1A C2A H2AB 110.1 . .
C1A C2A H2AA 110.1 . .
C1A C2A H2AB 110.1 . .
H2AA C2A H2AB 108.4 . .
O1A C3A H3AA 109.0 . .
O1A C3A H3AB 109.0 . .
O1A C3A C4A 112.8(3) . .
H3AA C3A H3AB 107.8 . .
C4A C3A H3AA 109.0 . .
C4A C3A H3AB 109.0 . .
O2A C4A C3A 113.1(2) . .
O2A C4A H4AA 109.0 . .
O2A C4A H4AB 109.0 . .
C3A C4A H4AA 109.0 . .
C3A C4A H4AB 109.0 . .
H4AA C4A H4AB 107.8 . .
O2A C5A H5AA 109.3 . .
O2A C5A H5AB 109.3 . .
O2A C5A C6A 111.6(2) . .
H5AA C5A H5AB 108.0 . .
C6A C5A H5AA 109.3 . .
C6A C5A H5AB 109.3 . .
N1A C6A C5A 114.4(2) . .
N1A C6A H6AA 108.7 . .
N1A C6A H6AB 108.7 . .
C5A C6A H6AA 108.7 . .
C5A C6A H6AB 108.7 . .
H6AA C6A H6AB 107.6 . .
N1A C7A H7AA 108.7 . .
N1A C7A H7AB 108.7 . .
N1A C7A C8A 114.3(3) . .
H7AA C7A H7AB 107.6 . .
C8A C7A H7AA 108.7 . .
C8A C7A H7AB 108.7 . .
O3A C8A C7A 107.1(3) . .
O3A C8A H8AA 110.3 . .
O3A C8A H8AB 110.3 . .
C7A C8A H8AA 110.3 . .
C7A C8A H8AB 110.3 . .
H8AA C8A H8AB 108.5 . .
O3A C9A H9AA 110.5 . .
O3A C9A H9AB 110.5 . .
O3A C9A C10A 106.1(3) . .
H9AA C9A H9AB 108.7 . .
C10A C9A H9AA 110.5 . .
C10A C9A H9AB 110.5 . .
O4A C10A C9A 107.5(3) . .
O4A C10A H10A 110.2 . .
O4A C10A H10B 110.2 . .
C9A C10A H10A 110.2 . .
C9A C10A H10B 110.2 . .
H10A C10A H10B 108.5 . .
O4A C11A H11A 110.1 . .
O4A C11A H11B 110.1 . .
O4A C11A C12A 108.1(3) . .
H11A C11A H11B 108.4 . .
C12A C11A H11A 110.1 . .
C12A C11A H11B 110.1 . .
N2A C12A C11A 114.5(3) . .
N2A C12A H12A 108.6 . .
N2A C12A H12B 108.6 . .
C11A C12A H12A 108.6 . .
C11A C12A H12B 108.6 . .
H12A C12A H12B 107.6 . .
N2A C13A H13A 108.3 . .
N2A C13A H13B 108.3 . .
N2A C13A C14A 116.1(2) . .
H13A C13A H13B 107.4 . .
C14A C13A H13A 108.3 . .
C14A C13A H13B 108.3 . .
C15A C14A C13A 124.1(3) . .
C15A C14A C22A 118.5(2) . .
C22A C14A C13A 117.4(2) . .
C14A C15A H15A 118.8 . .
C14A C15A C16A 122.4(3) . .
C16A C15A H15A 118.8 . .
O5A C16A C15A 117.9(2) . .
O6A C16A O5A 116.5(3) . .
O6A C16A C15A 125.6(3) . .
O5A C17A C18A 115.1(2) . .
O5A C17A C22A 121.8(2) . .
C22A C17A C18A 123.1(2) . .
C17A C18A H18A 120.7 . .
C19A C18A C17A 118.5(3) . .
C19A C18A H18A 120.7 . .
O7A C19A C18A 124.3(3) . .
O7A C19A C20A 115.5(3) . .
C18A C19A C20A 120.3(3) . .
O8A C20A C19A 115.1(3) . .
O8A C20A C21A 124.8(3) . .
C21A C20A C19A 120.1(3) . .
C20A C21A H21A 119.7 . .
C20A C21A C22A 120.7(3) . .
C22A C21A H21A 119.7 . .
C17A C22A C14A 118.4(2) . .
C17A C22A C21A 117.3(2) . .
C21A C22A C14A 124.3(2) . .
O7A C23A H23A 109.5 . .
O7A C23A H23B 109.5 . .
O7A C23A H23C 109.5 . .
H23A C23A H23B 109.5 . .
H23A C23A H23C 109.5 . .
H23B C23A H23C 109.5 . .
O8A C24A H24A 109.5 . .
O8A C24A H24B 109.5 . .
O8A C24A H24C 109.5 . .
H24A C24A H24B 109.5 . .
H24A C24A H24C 109.5 . .
H24B C24A H24C 109.5 . .
N1A C25A H25A 108.4 . .
N1A C25A H25B 108.4 . .
N1A C25A C26A 115.7(2) . .
H25A C25A H25B 107.4 . .
C26A C25A H25A 108.4 . .
C26A C25A H25B 108.4 . .
C27A C26A C25A 123.8(3) . .
C27A C26A C34A 118.8(3) . .
C34A C26A C25A 117.3(2) . .
C26A C27A H27A 119.1 . .
C26A C27A C28A 121.9(3) . .
C28A C27A H27A 119.1 . .
O9A C28A C27A 117.6(3) . .
O10A C28A O9A 116.8(3) . .
O10A C28A C27A 125.6(3) . .
O9A C29A C30A 115.5(3) . .
O9A C29A C34A 121.9(3) . .
C30A C29A C34A 122.6(3) . .
C29A C30A H30A 120.4 . .
C31A C30A C29A 119.1(3) . .
C31A C30A H30A 120.4 . .
O11A C31A C30A 124.6(3) . .
O11A C31A C32A 115.5(3) . .
C30A C31A C32A 119.8(3) . .
O12A C32A C31A 115.4(3) . .
O12A C32A C33A 124.9(3) . .
C33A C32A C31A 119.7(3) . .
C32A C33A H33A 119.5 . .
C32A C33A C34A 121.1(3) . .
C34A C33A H33A 119.5 . .
C29A C34A C26A 118.2(3) . .
C29A C34A C33A 117.3(3) . .
C33A C34A C26A 124.5(3) . .
O11A C35A H35A 109.5 . .
O11A C35A H35B 109.5 . .
O11A C35A H35C 109.5 . .
H35A C35A H35B 109.5 . .
H35A C35A H35C 109.5 . .
H35B C35A H35C 109.5 . .
O12A C36A H36A 109.5 . .
O12A C36A H36B 109.5 . .
O12A C36A H36C 109.5 . .
H36A C36A H36B 109.5 . .
H36A C36A H36C 109.5 . .
H36B C36A H36C 109.5 . .
O1B Ag1B O3B 104.26(7) . .
N1B Ag1B O1B 128.75(9) . .
N1B Ag1B O3B 74.77(9) . .
N1B Ag1B N2B 146.70(8) . .
N2B Ag1B O1B 71.82(7) . .
N2B Ag1B O3B 130.48(8) . .
C2B O1B Ag1B 110.94(15) . .
C2B O1B C3B 115.6(2) . .
C3B O1B Ag1B 111.66(17) . .
C5B O2B C4B 113.2(2) . .
C8B O3B Ag1B 102.71(18) . .
C9B O3B Ag1B 118.9(2) . .
C9B O3B C8B 112.6(3) . .
C11B O4B C10B 114.8(2) . .
C16B O5B C17B 121.2(2) . .
C19B O7B C23B 116.5(2) . .
C20B O8B C24B 115.8(3) . .
C28B O9B C29B 121.2(2) . .
C31B O11B C35B 116.5(2) . .
C32B O12B C36B 115.8(2) . .
C6B N1B Ag1B 115.02(19) . .
C7B N1B Ag1B 107.20(19) . .
C7B N1B C6B 106.7(3) . .
C25B N1B Ag1B 108.91(17) . .
C25B N1B C6B 110.3(2) . .
C25B N1B C7B 108.5(3) . .
C1B N2B Ag1B 100.15(16) . .
C1B N2B C12B 112.0(2) . .
C12B N2B Ag1B 117.08(17) . .
C13B N2B Ag1B 110.27(16) . .
C13B N2B C1B 107.4(2) . .
C13B N2B C12B 109.3(2) . .
N2B C1B H1BA 108.8 . .
N2B C1B H1BB 108.8 . .
N2B C1B C2B 113.9(2) . .
H1BA C1B H1BB 107.7 . .
C2B C1B H1BA 108.8 . .
C2B C1B H1BB 108.8 . .
O1B C2B C1B 110.8(2) . .
O1B C2B H2BA 109.5 . .
O1B C2B H2BB 109.5 . .
C1B C2B H2BA 109.5 . .
C1B C2B H2BB 109.5 . .
H2BA C2B H2BB 108.1 . .
O1B C3B H3BA 109.0 . .
O1B C3B H3BB 109.0 . .
O1B C3B C4B 113.0(2) . .
H3BA C3B H3BB 107.8 . .
C4B C3B H3BA 109.0 . .
C4B C3B H3BB 109.0 . .
O2B C4B C3B 112.9(3) . .
O2B C4B H4BA 109.0 . .
O2B C4B H4BB 109.0 . .
C3B C4B H4BA 109.0 . .
C3B C4B H4BB 109.0 . .
H4BA C4B H4BB 107.8 . .
O2B C5B H5BA 110.1 . .
O2B C5B H5BB 110.1 . .
O2B C5B C6B 107.9(3) . .
H5BA C5B H5BB 108.4 . .
C6B C5B H5BA 110.1 . .
C6B C5B H5BB 110.1 . .
N1B C6B C5B 112.4(3) . .
N1B C6B H6BA 109.1 . .
N1B C6B H6BB 109.1 . .
C5B C6B H6BA 109.1 . .
C5B C6B H6BB 109.1 . .
H6BA C6B H6BB 107.8 . .
N1B C7B H7BA 108.5 . .
N1B C7B H7BB 108.5 . .
H7BA C7B H7BB 107.5 . .
C8B C7B N1B 115.2(3) . .
C8B C7B H7BA 108.5 . .
C8B C7B H7BB 108.5 . .
O3B C8B C7B 108.1(3) . .
O3B C8B H8BA 110.1 . .
O3B C8B H8BB 110.1 . .
C7B C8B H8BA 110.1 . .
C7B C8B H8BB 110.1 . .
H8BA C8B H8BB 108.4 . .
O3B C9B H9BA 110.1 . .
O3B C9B H9BB 110.1 . .
O3B C9B C10B 107.9(3) . .
H9BA C9B H9BB 108.4 . .
C10B C9B H9BA 110.1 . .
C10B C9B H9BB 110.1 . .
O4B C10B C9B 105.7(3) . .
O4B C10B H10C 110.6 . .
O4B C10B H10D 110.6 . .
C9B C10B H10C 110.6 . .
C9B C10B H10D 110.6 . .
H10C C10B H10D 108.7 . .
O4B C11B H11C 110.3 . .
O4B C11B H11D 110.3 . .
O4B C11B C12B 107.2(2) . .
H11C C11B H11D 108.5 . .
C12B C11B H11C 110.3 . .
C12B C11B H11D 110.3 . .
N2B C12B C11B 114.2(2) . .
N2B C12B H12C 108.7 . .
N2B C12B H12D 108.7 . .
C11B C12B H12C 108.7 . .
C11B C12B H12D 108.7 . .
H12C C12B H12D 107.6 . .
N2B C13B H13C 108.2 . .
N2B C13B H13D 108.2 . .
N2B C13B C14B 116.3(2) . .
H13C C13B H13D 107.4 . .
C14B C13B H13C 108.2 . .
C14B C13B H13D 108.2 . .
C15B C14B C13B 123.8(2) . .
C15B C14B C22B 118.5(2) . .
C22B C14B C13B 117.6(2) . .
C14B C15B H15B 118.8 . .
C14B C15B C16B 122.5(2) . .
C16B C15B H15B 118.8 . .
O5B C16B C15B 117.5(2) . .
O6B C16B O5B 117.0(2) . .
O6B C16B C15B 125.5(3) . .
O5B C17B C18B 115.0(2) . .
O5B C17B C22B 122.2(2) . .
C18B C17B C22B 122.8(2) . .
C17B C18B H18B 120.7 . .
C19B C18B C17B 118.6(2) . .
C19B C18B H18B 120.7 . .
O7B C19B C18B 124.8(3) . .
O7B C19B C20B 114.9(2) . .
C18B C19B C20B 120.3(3) . .
O8B C20B C19B 114.5(3) . .
O8B C20B C21B 125.3(3) . .
C21B C20B C19B 120.2(3) . .
C20B C21B H21B 119.8 . .
C20B C21B C22B 120.3(3) . .
C22B C21B H21B 119.8 . .
C17B C22B C14B 118.0(2) . .
C17B C22B C21B 117.8(2) . .
C21B C22B C14B 124.3(2) . .
O7B C23B H23D 109.5 . .
O7B C23B H23E 109.5 . .
O7B C23B H23F 109.5 . .
H23D C23B H23E 109.5 . .
H23D C23B H23F 109.5 . .
H23E C23B H23F 109.5 . .
O8B C24B H24D 109.5 . .
O8B C24B H24E 109.5 . .
O8B C24B H24F 109.5 . .
H24D C24B H24E 109.5 . .
H24D C24B H24F 109.5 . .
H24E C24B H24F 109.5 . .
N1B C25B H25C 108.2 . .
N1B C25B H25D 108.2 . .
N1B C25B C26B 116.2(2) . .
H25C C25B H25D 107.4 . .
C26B C25B H25C 108.2 . .
C26B C25B H25D 108.2 . .
C27B C26B C25B 124.3(2) . .
C27B C26B C34B 118.4(2) . .
C34B C26B C25B 117.3(2) . .
C26B C27B H27B 118.6 . .
C26B C27B C28B 122.8(3) . .
C28B C27B H27B 118.6 . .
O9B C28B C27B 117.3(2) . .
O10B C28B O9B 116.8(3) . .
O10B C28B C27B 125.9(3) . .
O9B C29B C30B 115.0(2) . .
O9B C29B C34B 122.2(2) . .
C34B C29B C30B 122.7(3) . .
C29B C30B H30B 120.5 . .
C31B C30B C29B 119.0(3) . .
C31B C30B H30B 120.5 . .
O11B C31B C30B 124.6(3) . .
O11B C31B C32B 115.9(2) . .
C30B C31B C32B 119.5(2) . .
O12B C32B C31B 114.8(2) . .
O12B C32B C33B 124.8(3) . .
C33B C32B C31B 120.4(3) . .
C32B C33B H33B 119.7 . .
C32B C33B C34B 120.5(2) . .
C34B C33B H33B 119.7 . .
C29B C34B C26B 117.9(2) . .
C29B C34B C33B 117.8(2) . .
C33B C34B C26B 124.2(2) . .
O11B C35B H35D 109.5 . .
O11B C35B H35E 109.5 . .
O11B C35B H35F 109.5 . .
H35D C35B H35E 109.5 . .
H35D C35B H35F 109.5 . .
H35E C35B H35F 109.5 . .
O12B C36B H36D 109.5 . .
O12B C36B H36E 109.5 . .
O12B C36B H36F 109.5 . .
H36D C36B H36E 109.5 . .
H36D C36B H36F 109.5 . .
H36E C36B H36F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1_4 O2_4 1.418(5) .
Cl1_2 O4_2 1.430(3) .
Cl1_3 O3_3 1.412(5) .
Cl1_4 O4_4 1.421(5) .
Cl1_2 O1_2 1.432(3) .
Cl1_4 O3_4 1.414(5) .
Cl1_3 O1_3 1.456(5) .
Cl1_1 O2_1 1.401(4) .
Cl1_2 O3_2 1.431(3) .
Cl1_1 O3_1 1.404(4) .
Cl1_3 O4_3 1.409(5) .
Cl1_1 O4_1 1.422(5) .
Cl1_3 O2_3 1.422(5) .
Cl1_1 O1_1 1.441(5) .
Cl1_2 O2_2 1.423(3) .
Cl1_4 O1_4 1.438(5) .
Ag1A O4A 2.530(2) .
Ag1A N1A 2.385(2) .
Ag1A N2A 2.399(3) .
O1A C2A 1.435(4) .
O1A C3A 1.438(3) .
O2A C4A 1.436(4) .
O2A C5A 1.432(4) .
O3A C8A 1.424(4) .
O3A C9A 1.422(4) .
O4A C10A 1.422(5) .
O4A C11A 1.433(4) .
O5A C16A 1.370(3) .
O5A C17A 1.376(3) .
O6A C16A 1.218(3) .
O7A C19A 1.359(3) .
O7A C23A 1.433(4) .
O8A C20A 1.368(3) .
O8A C24A 1.424(4) .
O9A C28A 1.375(4) .
O9A C29A 1.372(3) .
O10A C28A 1.215(4) .
O11A C31A 1.358(4) .
O11A C35A 1.433(4) .
O12A C32A 1.360(4) .
O12A C36A 1.445(4) .
N1A C6A 1.495(4) .
N1A C7A 1.494(4) .
N1A C25A 1.478(4) .
N2A C1A 1.495(4) .
N2A C12A 1.490(4) .
N2A C13A 1.479(4) .
C1A H1AA 0.9900 .
C1A H1AB 0.9900 .
C1A C2A 1.506(4) .
C2A H2AA 0.9900 .
C2A H2AB 0.9900 .
C3A H3AA 0.9900 .
C3A H3AB 0.9900 .
C3A C4A 1.505(4) .
C4A H4AA 0.9900 .
C4A H4AB 0.9900 .
C5A H5AA 0.9900 .
C5A H5AB 0.9900 .
C5A C6A 1.514(4) .
C6A H6AA 0.9900 .
C6A H6AB 0.9900 .
C7A H7AA 0.9900 .
C7A H7AB 0.9900 .
C7A C8A 1.510(5) .
C8A H8AA 0.9900 .
C8A H8AB 0.9900 .
C9A H9AA 0.9900 .
C9A H9AB 0.9900 .
C9A C10A 1.495(6) .
C10A H10A 0.9900 .
C10A H10B 0.9900 .
C11A H11A 0.9900 .
C11A H11B 0.9900 .
C11A C12A 1.497(5) .
C12A H12A 0.9900 .
C12A H12B 0.9900 .
C13A H13A 0.9900 .
C13A H13B 0.9900 .
C13A C14A 1.503(4) .
C14A C15A 1.354(4) .
C14A C22A 1.448(4) .
C15A H15A 0.9500 .
C15A C16A 1.435(4) .
C17A C18A 1.392(4) .
C17A C22A 1.388(4) .
C18A H18A 0.9500 .
C18A C19A 1.374(4) .
C19A C20A 1.417(4) .
C20A C21A 1.376(4) .
C21A H21A 0.9500 .
C21A C22A 1.412(4) .
C23A H23A 0.9800 .
C23A H23B 0.9800 .
C23A H23C 0.9800 .
C24A H24A 0.9800 .
C24A H24B 0.9800 .
C24A H24C 0.9800 .
C25A H25A 0.9900 .
C25A H25B 0.9900 .
C25A C26A 1.505(4) .
C26A C27A 1.352(4) .
C26A C34A 1.446(4) .
C27A H27A 0.9500 .
C27A C28A 1.447(4) .
C29A C30A 1.384(4) .
C29A C34A 1.392(4) .
C30A H30A 0.9500 .
C30A C31A 1.373(4) .
C31A C32A 1.424(4) .
C32A C33A 1.368(4) .
C33A H33A 0.9500 .
C33A C34A 1.410(4) .
C35A H35A 0.9800 .
C35A H35B 0.9800 .
C35A H35C 0.9800 .
C36A H36A 0.9800 .
C36A H36B 0.9800 .
C36A H36C 0.9800 .
Ag1B O1B 2.508(2) .
Ag1B O3B 2.520(2) .
Ag1B N1B 2.353(3) .
Ag1B N2B 2.384(2) .
O1B C2B 1.434(4) .
O1B C3B 1.438(4) .
O2B C4B 1.430(4) .
O2B C5B 1.424(4) .
O3B C8B 1.439(4) .
O3B C9B 1.428(5) .
O4B C10B 1.425(4) .
O4B C11B 1.419(4) .
O5B C16B 1.370(3) .
O5B C17B 1.375(3) .
O6B C16B 1.215(3) .
O7B C19B 1.359(3) .
O7B C23B 1.435(4) .
O8B C20B 1.370(3) .
O8B C24B 1.452(5) .
O9B C28B 1.373(3) .
O9B C29B 1.377(3) .
O10B C28B 1.209(4) .
O11B C31B 1.354(3) .
O11B C35B 1.436(4) .
O12B C32B 1.368(3) .
O12B C36B 1.423(4) .
N1B C6B 1.500(5) .
N1B C7B 1.485(4) .
N1B C25B 1.479(4) .
N2B C1B 1.489(3) .
N2B C12B 1.493(4) .
N2B C13B 1.479(3) .
C1B H1BA 0.9900 .
C1B H1BB 0.9900 .
C1B C2B 1.517(4) .
C2B H2BA 0.9900 .
C2B H2BB 0.9900 .
C3B H3BA 0.9900 .
C3B H3BB 0.9900 .
C3B C4B 1.503(5) .
C4B H4BA 0.9900 .
C4B H4BB 0.9900 .
C5B H5BA 0.9900 .
C5B H5BB 0.9900 .
C5B C6B 1.510(5) .
C6B H6BA 0.9900 .
C6B H6BB 0.9900 .
C7B H7BA 0.9900 .
C7B H7BB 0.9900 .
C7B C8B 1.483(6) .
C8B H8BA 0.9900 .
C8B H8BB 0.9900 .
C9B H9BA 0.9900 .
C9B H9BB 0.9900 .
C9B C10B 1.499(5) .
C10B H10C 0.9900 .
C10B H10D 0.9900 .
C11B H11C 0.9900 .
C11B H11D 0.9900 .
C11B C12B 1.510(4) .
C12B H12C 0.9900 .
C12B H12D 0.9900 .
C13B H13C 0.9900 .
C13B H13D 0.9900 .
C13B C14B 1.510(4) .
C14B C15B 1.358(4) .
C14B C22B 1.449(4) .
C15B H15B 0.9500 .
C15B C16B 1.440(4) .
C17B C18B 1.390(4) .
C17B C22B 1.390(4) .
C18B H18B 0.9500 .
C18B C19B 1.374(4) .
C19B C20B 1.416(4) .
C20B C21B 1.374(4) .
C21B H21B 0.9500 .
C21B C22B 1.412(4) .
C23B H23D 0.9800 .
C23B H23E 0.9800 .
C23B H23F 0.9800 .
C24B H24D 0.9800 .
C24B H24E 0.9800 .
C24B H24F 0.9800 .
C25B H25C 0.9900 .
C25B H25D 0.9900 .
C25B C26B 1.510(4) .
C26B C27B 1.350(4) .
C26B C34B 1.459(4) .
C27B H27B 0.9500 .
C27B C28B 1.441(4) .
C29B C30B 1.391(4) .
C29B C34B 1.382(4) .
C30B H30B 0.9500 .
C30B C31B 1.382(4) .
C31B C32B 1.415(4) .
C32B C33B 1.375(4) .
C33B H33B 0.9500 .
C33B C34B 1.410(4) .
C35B H35D 0.9800 .
C35B H35E 0.9800 .
C35B H35F 0.9800 .
C36B H36D 0.9800 .
C36B H36E 0.9800 .
C36B H36F 0.9800 .
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
Ag1A O4A C10A C9A -39.9(4) . . . .
Ag1A O4A C11A C12A 51.9(3) . . . .
Ag1A N1A C6A C5A -64.1(3) . . . .
Ag1A N1A C7A C8A 25.4(3) . . . .
Ag1A N1A C25A C26A 46.4(3) . . . .
Ag1A N2A C1A C2A 28.8(3) . . . .
Ag1A N2A C12A C11A 41.2(3) . . . .
Ag1A N2A C13A C14A 55.3(3) . . . .
O1A C3A C4A O2A -57.4(4) . . . .
O2A C5A C6A N1A 51.4(4) . . . .
O3A C9A C10A O4A 68.5(4) . . . .
O4A C11A C12A N2A -68.4(3) . . . .
O5A C17A C18A C19A 179.2(2) . . . .
O5A C17A C22A C14A -2.0(4) . . . .
O5A C17A C22A C21A -179.8(2) . . . .
O7A C19A C20A O8A -0.3(4) . . . .
O7A C19A C20A C21A 178.7(3) . . . .
O8A C20A C21A C22A 178.8(3) . . . .
O9A C29A C30A C31A -176.1(2) . . . .
O9A C29A C34A C26A -4.0(4) . . . .
O9A C29A C34A C33A 175.7(2) . . . .
O11A C31A C32A O12A -4.2(4) . . . .
O11A C31A C32A C33A 176.3(3) . . . .
O12A C32A C33A C34A -174.3(3) . . . .
N1A C7A C8A O3A -63.3(4) . . . .
N1A C25A C26A C27A 4.5(4) . . . .
N1A C25A C26A C34A -172.8(2) . . . .
N2A C1A C2A O1A -68.8(3) . . . .
N2A C13A C14A C15A -1.5(4) . . . .
N2A C13A C14A C22A 176.1(2) . . . .
C1A N2A C12A C11A 160.9(3) . . . .
C1A N2A C13A C14A -70.7(3) . . . .
C2A O1A C3A C4A -80.2(3) . . . .
C3A O1A C2A C1A -178.7(3) . . . .
C4A O2A C5A C6A 112.4(3) . . . .
C5A O2A C4A C3A -69.9(3) . . . .
C6A N1A C7A C8A -91.7(3) . . . .
C6A N1A C25A C26A 156.2(2) . . . .
C7A N1A C6A C5A 61.8(3) . . . .
C7A N1A C25A C26A -82.6(3) . . . .
C8A O3A C9A C10A -167.1(3) . . . .
C9A O3A C8A C7A 169.4(3) . . . .
C10A O4A C11A C12A -174.9(3) . . . .
C11A O4A C10A C9A -164.0(3) . . . .
C12A N2A C1A C2A -87.3(3) . . . .
C12A N2A C13A C14A 172.9(3) . . . .
C13A N2A C1A C2A 156.1(3) . . . .
C13A N2A C12A C11A -81.5(3) . . . .
C13A C14A C15A C16A 177.6(3) . . . .
C13A C14A C22A C17A -175.8(2) . . . .
C13A C14A C22A C21A 1.9(4) . . . .
C14A C15A C16A O5A -2.1(4) . . . .
C14A C15A C16A O6A 178.9(3) . . . .
C15A C14A C22A C17A 2.0(4) . . . .
C15A C14A C22A C21A 179.7(3) . . . .
C16A O5A C17A C18A -178.5(2) . . . .
C16A O5A C17A C22A -0.2(4) . . . .
C17A O5A C16A O6A -178.7(2) . . . .
C17A O5A C16A C15A 2.2(4) . . . .
C17A C18A C19A O7A -179.0(3) . . . .
C17A C18A C19A C20A 0.3(4) . . . .
C18A C17A C22A C14A 176.2(2) . . . .
C18A C17A C22A C21A -1.7(4) . . . .
C18A C19A C20A O8A -179.7(3) . . . .
C18A C19A C20A C21A -0.7(4) . . . .
C19A C20A C21A C22A -0.1(4) . . . .
C20A C21A C22A C14A -176.5(3) . . . .
C20A C21A C22A C17A 1.3(4) . . . .
C22A C14A C15A C16A 0.0(4) . . . .
C22A C17A C18A C19A 1.0(4) . . . .
C23A O7A C19A C18A 1.9(4) . . . .
C23A O7A C19A C20A -177.4(3) . . . .
C24A O8A C20A C19A 176.5(3) . . . .
C24A O8A C20A C21A -2.5(4) . . . .
C25A N1A C6A C5A -178.6(2) . . . .
C25A N1A C7A C8A 149.7(3) . . . .
C25A C26A C27A C28A -170.3(3) . . . .
C25A C26A C34A C29A 177.2(2) . . . .
C25A C26A C34A C33A -2.5(4) . . . .
C26A C27A C28A O9A -9.5(4) . . . .
C26A C27A C28A O10A 169.6(3) . . . .
C27A C26A C34A C29A -0.3(4) . . . .
C27A C26A C34A C33A 180.0(3) . . . .
C28A O9A C29A C30A -178.6(2) . . . .
C28A O9A C29A C34A 1.4(4) . . . .
C29A O9A C28A O10A -174.0(2) . . . .
C29A O9A C28A C27A 5.1(4) . . . .
C29A C30A C31A O11A 179.1(3) . . . .
C29A C30A C31A C32A 1.1(4) . . . .
C30A C29A C34A C26A 176.1(3) . . . .
C30A C29A C34A C33A -4.2(4) . . . .
C30A C31A C32A O12A 174.0(3) . . . .
C30A C31A C32A C33A -5.5(4) . . . .
C31A C32A C33A C34A 5.1(4) . . . .
C32A C33A C34A C26A 179.3(3) . . . .
C32A C33A C34A C29A -0.4(4) . . . .
C34A C26A C27A C28A 7.0(4) . . . .
C34A C29A C30A C31A 3.9(4) . . . .
C35A O11A C31A C30A 9.5(4) . . . .
C35A O11A C31A C32A -172.4(3) . . . .
C36A O12A C32A C31A -163.7(3) . . . .
C36A O12A C32A C33A 15.8(4) . . . .
Ag1B O1B C2B C1B 8.2(3) . . . .
Ag1B O1B C3B C4B -58.3(3) . . . .
Ag1B O3B C8B C7B -52.2(3) . . . .
Ag1B O3B C9B C10B 42.9(3) . . . .
Ag1B N1B C6B C5B -30.0(3) . . . .
Ag1B N1B C7B C8B -38.3(3) . . . .
Ag1B N1B C25B C26B -57.9(3) . . . .
Ag1B N2B C1B C2B 63.7(2) . . . .
Ag1B N2B C12B C11B -21.7(3) . . . .
Ag1B N2B C13B C14B -47.5(3) . . . .
O1B C3B C4B O2B 55.6(4) . . . .
O2B C5B C6B N1B 69.5(4) . . . .
O3B C9B C10B O4B -69.1(4) . . . .
O4B C11B C12B N2B 60.3(3) . . . .
O5B C17B C18B C19B -180.0(2) . . . .
O5B C17B C22B C14B 1.5(4) . . . .
O5B C17B C22B C21B -179.6(2) . . . .
O7B C19B C20B O8B 0.0(4) . . . .
O7B C19B C20B C21B -179.5(3) . . . .
O8B C20B C21B C22B 179.7(3) . . . .
O9B C29B C30B C31B 179.6(2) . . . .
O9B C29B C34B C26B 3.9(4) . . . .
O9B C29B C34B C33B -178.3(2) . . . .
O11B C31B C32B O12B 1.3(4) . . . .
O11B C31B C32B C33B -177.8(3) . . . .
O12B C32B C33B C34B 179.3(3) . . . .
N1B C7B C8B O3B 66.5(4) . . . .
N1B C25B C26B C27B 0.5(4) . . . .
N1B C25B C26B C34B -176.9(2) . . . .
N2B C1B C2B O1B -50.5(3) . . . .
N2B C13B C14B C15B -5.6(4) . . . .
N2B C13B C14B C22B 173.1(2) . . . .
C1B N2B C12B C11B 93.1(3) . . . .
C1B N2B C13B C14B -155.8(2) . . . .
C2B O1B C3B C4B 69.8(3) . . . .
C3B O1B C2B C1B -120.3(3) . . . .
C4B O2B C5B C6B -175.8(3) . . . .
C5B O2B C4B C3B 82.2(4) . . . .
C6B N1B C7B C8B -162.0(3) . . . .
C6B N1B C25B C26B 69.2(3) . . . .
C7B N1B C6B C5B 88.7(3) . . . .
C7B N1B C25B C26B -174.3(3) . . . .
C8B O3B C9B C10B 163.0(3) . . . .
C9B O3B C8B C7B 178.7(3) . . . .
C10B O4B C11B C12B -172.0(3) . . . .
C11B O4B C10B C9B 167.7(3) . . . .
C12B N2B C1B C2B -61.1(3) . . . .
C12B N2B C13B C14B 82.5(3) . . . .
C13B N2B C1B C2B 178.9(2) . . . .
C13B N2B C12B C11B -147.9(2) . . . .
C13B C14B C15B C16B 174.6(3) . . . .
C13B C14B C22B C17B -177.0(2) . . . .
C13B C14B C22B C21B 4.2(4) . . . .
C14B C15B C16B O5B 3.2(4) . . . .
C14B C15B C16B O6B -175.6(3) . . . .
C15B C14B C22B C17B 1.8(4) . . . .
C15B C14B C22B C21B -177.0(3) . . . .
C16B O5B C17B C18B 177.4(2) . . . .
C16B O5B C17B C22B -2.5(4) . . . .
C17B O5B C16B O6B 179.0(2) . . . .
C17B O5B C16B C15B 0.2(4) . . . .
C17B C18B C19B O7B -180.0(3) . . . .
C17B C18B C19B C20B -0.8(4) . . . .
C18B C17B C22B C14B -178.4(2) . . . .
C18B C17B C22B C21B 0.5(4) . . . .
C18B C19B C20B O8B -179.2(3) . . . .
C18B C19B C20B C21B 1.3(5) . . . .
C19B C20B C21B C22B -0.9(5) . . . .
C20B C21B C22B C14B 178.8(3) . . . .
C20B C21B C22B C17B 0.0(4) . . . .
C22B C14B C15B C16B -4.1(4) . . . .
C22B C17B C18B C19B 0.0(4) . . . .
C23B O7B C19B C18B -8.5(5) . . . .
C23B O7B C19B C20B 172.3(3) . . . .
C24B O8B C20B C19B 175.7(4) . . . .
C24B O8B C20B C21B -4.8(6) . . . .
C25B N1B C6B C5B -153.6(3) . . . .
C25B N1B C7B C8B 79.2(3) . . . .
C25B C26B C27B C28B -175.8(3) . . . .
C25B C26B C34B C29B 173.6(2) . . . .
C25B C26B C34B C33B -4.0(4) . . . .
C26B C27B C28B O9B 1.0(4) . . . .
C26B C27B C28B O10B -179.5(3) . . . .
C27B C26B C34B C29B -3.9(4) . . . .
C27B C26B C34B C33B 178.5(3) . . . .
C28B O9B C29B C30B 177.6(2) . . . .
C28B O9B C29B C34B -1.4(4) . . . .
C29B O9B C28B O10B 179.3(2) . . . .
C29B O9B C28B C27B -1.1(4) . . . .
C29B C30B C31B O11B 179.4(3) . . . .
C29B C30B C31B C32B -1.5(4) . . . .
C30B C29B C34B C26B -175.0(2) . . . .
C30B C29B C34B C33B 2.8(4) . . . .
C30B C31B C32B O12B -177.8(3) . . . .
C30B C31B C32B C33B 3.1(4) . . . .
C31B C32B C33B C34B -1.7(4) . . . .
C32B C33B C34B C26B 176.4(2) . . . .
C32B C33B C34B C29B -1.2(4) . . . .
C34B C26B C27B C28B 1.5(4) . . . .
C34B C29B C30B C31B -1.4(4) . . . .
C35B O11B C31B C30B -3.1(4) . . . .
C35B O11B C31B C32B 177.8(3) . . . .
C36B O12B C32B C31B 178.0(3) . . . .
C36B O12B C32B C33B -2.9(4) . . . .
