#------------------------------------------------------------------------------
#$Date: 2025-07-06 16:59:56 +0200 (Sun 06 de Jul de 2025) $
#$Revision: 300693 $
#$URL: svn://www.crystallography.net/cod/cif/7/25/01/7250143.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_7250143
loop_
_publ_author_name
'Schöbinger, Matthias'
'Huber, Martin'
'Stöger, Berthold'
'Hametner, Christian'
'Weinberger, Peter'
_publ_section_title
;
 Structural tuning of tetrazole-BODIPY Ag(i) coordination compounds
 via co-ligand addition and counterion variation.
;
_journal_issue                   17
_journal_name_full               CrystEngComm
_journal_page_first              2689
_journal_page_last               2697
_journal_paper_doi               10.1039/d5ce00197h
_journal_volume                  27
_journal_year                    2025
_chemical_formula_moiety
'C60 H68 Ag2 B4 F8 N24, 2(B F4), C3 H6 O, C4 H10 O'
_chemical_formula_sum            'C67 H84 Ag2 B6 F16 N24 O2'
_chemical_formula_weight         1842.18
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-30
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-12-11 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
_cell_angle_alpha                84.711(3)
_cell_angle_beta                 70.296(3)
_cell_angle_gamma                72.827(3)
_cell_formula_units_Z            1
_cell_length_a                   11.8538(4)
_cell_length_b                   12.0482(4)
_cell_length_c                   14.9556(5)
_cell_measurement_reflns_used    69881
_cell_measurement_temperature    100
_cell_measurement_theta_max      70.90
_cell_measurement_theta_min      3.14
_cell_volume                     1921.14(12)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_details
;
 3987 frames, detector distance = 45 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            36830
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_theta_full        70.000
_diffrn_reflns_theta_max         70.475
_diffrn_reflns_theta_min         3.139
_diffrn_source                   Axo_Cu
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    4.969
_exptl_absorpt_correction_T_max  0.6972
_exptl_absorpt_correction_T_min  0.4911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.030
_refine_diff_density_max         0.726
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         7023
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0497
_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)+(0.0422P)²+6.8740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1221
_refine_ls_wR_factor_ref         0.1288
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6325
_reflns_number_total             7023
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ce00197h2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7250141--7250151.cif.'
_cod_database_code               7250143
_shelx_shelxl_version_number     2018/3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C32-C31 = C32-C33
 1.48 with sigma of 0.02
 C34-C35 = C36-C37
 1.48 with sigma of 0.02
 C35-O2 = O2-C36
 1.39 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C32) = Uanis(C31)
Uanis(C32) = Uanis(C33)
Uanis(C34) = Uanis(C35)
Uanis(C34) = Uanis(O2)
Uanis(C34) = Uanis(C36)
Uanis(C34) = Uanis(C37)
4. Others
 Sof(F6')=Sof(F7')=Sof(F8')=1-FVAR(1)
 Sof(F6)=Sof(F7)=Sof(F8)=FVAR(1)
 Fixed Sof: O1(0.5) C31(0.5) H31A(0.5) H31B(0.5) H31C(0.5) C32(0.5) C33(0.5)
 H33A(0.5) H33B(0.5) H33C(0.5) C34(0.5) H34A(0.5) H34B(0.5) H34C(0.5) C35(0.5)
 H35A(0.5) H35B(0.5) O2(0.5) C36(0.5) H36A(0.5) H36B(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C29(H29A,H29B), C35(H35A,H35B), C36(H36A,H36B)
5.b Me refined with riding coordinates:
 C34(H34A,H34B,H34C), C37(H37A,H37B,H37C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C7(H7), C15(H15), C19(H19), C22(H22), C30(H30)
5.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '45.0 mm'
_stoe_detector_pixelsize_x       '0.075 mm'
_stoe_detector_pixelsize_y       '0.075 mm'
_stoe_detector_size_x            '8.0 cm'
_stoe_detector_size_y            '7.7 cm'
_stoe_evaluation_integration_a   17.6
_stoe_evaluation_integration_b   2.3
_stoe_evaluation_integration_ems 0.037
_stoe_evaluation_lana_bis_l_even_max 4
_stoe_evaluation_lana_bis_l_odd_max 1
_stoe_evaluation_lana_bos_l_even_max 4
_stoe_evaluation_lana_bos_l_odd_max 1
_stoe_evaluation_lana_completeness 95.3
_stoe_evaluation_lana_dxs_max_order -
_stoe_evaluation_lana_dys_max_order -
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 141.0
_stoe_evaluation_lana_max_2theta_desired 141.0
_stoe_evaluation_lana_mean_redundancy 5.2
_stoe_evaluation_lana_number_refls_after_or 36846
_stoe_evaluation_lana_number_refls_outliers 1315
_stoe_evaluation_lana_number_refls_total 38161
_stoe_evaluation_lana_number_refls_unique 7027
_stoe_evaluation_lana_number_refls_written 36846
_stoe_evaluation_lana_or_c1      0.100
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      2.0
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
#----------------------------------------------------------------------------
2Theta          12.8   28.0   43.2   58.4   73.6   88.8  104.0  119.2  134.4
#----------------------------------------------------------------------------
<Resolution>    5.77   3.04   2.02   1.54   1.29   1.10   0.97   0.90   0.84
N(total)         166    535   1807   4178   8187   8892   5665   6066   2665
<Redundancy>     3.1    2.6    3.8    5.5    8.0    7.0    4.3    4.6    3.0
Complet. [%%]   100.0   95.0  100.0  100.0  100.0   99.6   96.0   97.3   77.6
<I/sigma>      385.0  235.1  115.2   68.7   41.5   26.5   19.4   14.2   12.3
R(int)         0.039  0.040  0.036  0.037  0.042  0.056  0.074  0.094  0.090
#----------------------------------------------------------------------------
;
_stoe_measurement_max_exposure_per_frame '10.0 s'
_stoe_measurement_mean_exposure_per_frame '10.0 s'
_stoe_measurement_min_exposure_per_frame '10.0 s'
_stoe_measurement_total_exposure_time '11.1 h'
_stoe_measurement_total_frame_number 3987
_stoe_measurement_total_run_number 51
_stoe_measurement_tube_power     '50.0 W'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.52071(3) 0.63548(3) 0.06227(2) 0.03616(12) Uani 1 1 d . . . . .
F1 F 0.0612(3) 0.6663(3) 0.66235(19) 0.0463(7) Uani 1 1 d . . . . .
F2 F 0.1823(3) 0.7657(3) 0.5544(2) 0.0611(9) Uani 1 1 d . . . . .
F3 F 1.2649(2) 0.8198(2) 0.06529(18) 0.0375(6) Uani 1 1 d . . . . .
F4 F 1.1713(2) 0.6782(2) 0.12917(18) 0.0372(6) Uani 1 1 d . . . . .
F5 F 0.3028(2) 0.1886(2) 0.2349(2) 0.0416(6) Uani 1 1 d . . . . .
F6 F 0.3927(4) 0.0301(4) 0.1380(4) 0.0494(15) Uani 0.757(13) 1 d . . P A 1
F7 F 0.4676(6) 0.1815(5) 0.0986(5) 0.080(2) Uani 0.757(13) 1 d . . P A 1
F8 F 0.4972(6) 0.0766(10) 0.2245(6) 0.094(4) Uani 0.757(13) 1 d . . P A 1
F6' F 0.4265(19) 0.0718(19) 0.1105(14) 0.070(6) Uiso 0.243(13) 1 d . . P A 2
F7' F 0.4982(11) 0.1821(14) 0.1658(16) 0.064(7) Uani 0.243(13) 1 d . . P A 2
F8' F 0.455(2) 0.0284(18) 0.2521(15) 0.061(5) Uani 0.243(13) 1 d . . P A 2
N1 N 0.2322(4) 0.5586(4) 0.5332(3) 0.0403(9) Uani 1 1 d . . . . .
N2 N 0.0447(4) 0.6915(3) 0.5052(3) 0.0393(9) Uani 1 1 d . . . . .
N3 N 0.2596(3) 0.4596(3) 0.2376(3) 0.0308(8) Uani 1 1 d . . . . .
N4 N 0.3387(3) 0.5241(3) 0.2256(3) 0.0341(8) Uani 1 1 d . . . . .
N5 N 0.4025(3) 0.5168(3) 0.1356(3) 0.0320(8) Uani 1 1 d . . . . .
N6 N 0.3677(3) 0.4477(3) 0.0892(2) 0.0307(8) Uani 1 1 d . . . . .
N7 N 1.1077(3) 0.7954(3) 0.0068(3) 0.0286(7) Uani 1 1 d . . . . .
N8 N 1.0502(3) 0.8773(3) 0.1673(3) 0.0298(7) Uani 1 1 d . . . . .
N9 N 0.6986(3) 0.8721(3) 0.1117(3) 0.0303(8) Uani 1 1 d . . . . .
N10 N 0.7092(4) 0.7965(4) 0.1828(3) 0.0450(10) Uani 1 1 d . . . . .
N11 N 0.6440(4) 0.7269(4) 0.1840(3) 0.0491(11) Uani 1 1 d . . . . .
N12 N 0.5891(4) 0.7580(3) 0.1147(3) 0.0380(9) Uani 1 1 d . . . . .
C1 C 0.1617(4) 0.5190(4) 0.4081(3) 0.0378(10) Uani 1 1 d . . . . .
C2 C 0.2474(4) 0.4892(4) 0.4577(3) 0.0386(10) Uani 1 1 d . . . . .
C3 C 0.3549(5) 0.3940(5) 0.4488(4) 0.0494(13) Uani 1 1 d . . . . .
C4 C 0.3999(5) 0.4084(6) 0.5190(4) 0.0567(15) Uani 1 1 d . . . . .
H4 H 0.471885 0.357936 0.530722 0.068 Uiso 1 1 calc R U . . .
C5 C 0.3228(5) 0.5090(5) 0.5703(4) 0.0514(14) Uani 1 1 d . . . . .
C6 C -0.0597(5) 0.7810(4) 0.5134(4) 0.0456(12) Uani 1 1 d . . . . .
C7 C -0.1129(5) 0.7666(5) 0.4467(4) 0.0480(12) Uani 1 1 d . . . . .
H7 H -0.187571 0.816774 0.438876 0.058 Uiso 1 1 calc R U . . .
C8 C -0.0392(5) 0.6670(4) 0.3936(3) 0.0417(11) Uani 1 1 d . . . . .
C9 C 0.0603(4) 0.6186(4) 0.4311(3) 0.0378(10) Uani 1 1 d . . . . .
C10 C 0.4148(5) 0.2958(5) 0.3785(4) 0.0564(15) Uani 1 1 d . . . . .
H10A H 0.494031 0.249742 0.386500 0.085 Uiso 1 1 calc R U . . .
H10B H 0.430425 0.326856 0.313951 0.085 Uiso 1 1 calc R U . . .
H10C H 0.359044 0.246339 0.389031 0.085 Uiso 1 1 calc R U . . .
C11 C 0.3322(6) 0.5557(6) 0.6568(4) 0.0629(17) Uani 1 1 d . . . . .
H11A H 0.415269 0.518775 0.661979 0.094 Uiso 1 1 calc R U . . .
H11B H 0.268516 0.538885 0.713633 0.094 Uiso 1 1 calc R U . . .
H11C H 0.318943 0.639938 0.650889 0.094 Uiso 1 1 calc R U . . .
C12 C -0.1029(6) 0.8793(5) 0.5812(4) 0.0556(14) Uani 1 1 d . . . . .
H12A H -0.194328 0.907322 0.602310 0.083 Uiso 1 1 calc R U . . .
H12B H -0.067877 0.942428 0.549899 0.083 Uiso 1 1 calc R U . . .
H12C H -0.075094 0.852991 0.636291 0.083 Uiso 1 1 calc R U . . .
C13 C -0.0639(5) 0.6285(5) 0.3120(4) 0.0520(13) Uani 1 1 d . . . . .
H13A H 0.009226 0.622013 0.254819 0.078 Uiso 1 1 calc R U . . .
H13B H -0.136558 0.685349 0.301335 0.078 Uiso 1 1 calc R U . . .
H13C H -0.080585 0.552680 0.325981 0.078 Uiso 1 1 calc R U . . .
C14 C 0.1749(4) 0.4371(4) 0.3321(3) 0.0366(10) Uani 1 1 d . . . . .
H14A H 0.207892 0.356125 0.350710 0.044 Uiso 1 1 calc R U . . .
H14B H 0.091511 0.445384 0.327362 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2778(4) 0.4144(4) 0.1548(3) 0.0317(9) Uani 1 1 d . . . . .
H15 H 0.233217 0.365743 0.144349 0.038 Uiso 1 1 calc R U . . .
C16 C 0.8967(4) 0.9139(3) 0.0870(3) 0.0295(9) Uani 1 1 d . . . . .
C17 C 0.9855(4) 0.8479(3) 0.0071(3) 0.0286(9) Uani 1 1 d . . . . .
C18 C 0.9779(4) 0.8205(3) -0.0810(3) 0.0300(9) Uani 1 1 d . . . . .
C19 C 1.0964(4) 0.7521(4) -0.1314(3) 0.0352(10) Uani 1 1 d . . . . .
H19 H 1.120473 0.720867 -0.193291 0.042 Uiso 1 1 calc R U . . .
C20 C 1.1736(4) 0.7368(4) -0.0764(3) 0.0322(9) Uani 1 1 d . . . . .
C21 C 1.0587(4) 0.9052(4) 0.2492(3) 0.0354(10) Uani 1 1 d . . . . .
C22 C 0.9430(4) 0.9813(4) 0.3008(3) 0.0381(10) Uani 1 1 d . . . . .
H22 H 0.924616 1.015742 0.360584 0.046 Uiso 1 1 calc R U . . .
C23 C 0.8610(4) 0.9976(4) 0.2508(3) 0.0363(10) Uani 1 1 d . . . . .
C24 C 0.9293(4) 0.9308(4) 0.1647(3) 0.0309(9) Uani 1 1 d . . . . .
C25 C 0.8727(4) 0.8526(4) -0.1203(3) 0.0353(10) Uani 1 1 d . . . . .
H25A H 0.904528 0.830371 -0.187581 0.053 Uiso 1 1 calc R U . . .
H25B H 0.833584 0.936611 -0.113840 0.053 Uiso 1 1 calc R U . . .
H25C H 0.810754 0.811783 -0.085355 0.053 Uiso 1 1 calc R U . . .
C26 C 1.3067(4) 0.6687(4) -0.0993(3) 0.0396(11) Uani 1 1 d . . . . .
H26A H 1.333164 0.625327 -0.158684 0.059 Uiso 1 1 calc R U . . .
H26B H 1.316610 0.614202 -0.047813 0.059 Uiso 1 1 calc R U . . .
H26C H 1.358094 0.721521 -0.106604 0.059 Uiso 1 1 calc R U . . .
C27 C 1.1733(5) 0.8612(4) 0.2761(3) 0.0400(11) Uani 1 1 d . . . . .
H27A H 1.152041 0.871536 0.344661 0.060 Uiso 1 1 calc R U . . .
H27B H 1.233098 0.904360 0.241815 0.060 Uiso 1 1 calc R U . . .
H27C H 1.210514 0.778454 0.259740 0.060 Uiso 1 1 calc R U . . .
C28 C 0.7299(5) 1.0721(5) 0.2860(4) 0.0467(12) Uani 1 1 d . . . . .
H28A H 0.716450 1.134465 0.240630 0.070 Uiso 1 1 calc R U . . .
H28B H 0.714165 1.105839 0.347759 0.070 Uiso 1 1 calc R U . . .
H28C H 0.672775 1.024973 0.292997 0.070 Uiso 1 1 calc R U . . .
C29 C 0.7635(4) 0.9636(3) 0.0892(3) 0.0319(9) Uani 1 1 d . . . . .
H29A H 0.719848 1.026196 0.137766 0.038 Uiso 1 1 calc R U . . .
H29B H 0.761716 0.997754 0.026733 0.038 Uiso 1 1 calc R U . . .
C30 C 0.6243(4) 0.8480(4) 0.0716(3) 0.0312(9) Uani 1 1 d . . . . .
H30 H 0.600573 0.888949 0.020353 0.037 Uiso 1 1 calc R U . . .
B1 B 0.1300(6) 0.6736(5) 0.5660(4) 0.0451(14) Uani 1 1 d . . . . .
B2 B 1.1532(4) 0.7905(4) 0.0923(4) 0.0297(10) Uani 1 1 d . . . . .
B3 B 0.4162(5) 0.1170(5) 0.1802(4) 0.0439(13) Uani 1 1 d . . . . .
O1 O 0.1525(8) 0.4005(7) 0.0123(6) 0.061(2) Uani 0.5 1 d . . P B -1
C31 C -0.0477(16) 0.5348(16) 0.0768(13) 0.0550(18) Uani 0.5 1 d D . P B -1
H31A H -0.127721 0.537510 0.069775 0.082 Uiso 0.5 1 calc R U P B -1
H31B H -0.038496 0.613537 0.072060 0.082 Uiso 0.5 1 calc R U P B -1
H31C H -0.045284 0.502449 0.138950 0.082 Uiso 0.5 1 calc R U P B -1
C32 C 0.0572(11) 0.4594(9) -0.0003(8) 0.0550(18) Uani 0.5 1 d D . P B -1
C33 C 0.0321(18) 0.4541(17) -0.0914(13) 0.0550(18) Uani 0.5 1 d D . P B -1
H33A H 0.000279 0.533124 -0.112442 0.082 Uiso 0.5 1 calc R U P B -1
H33B H -0.030148 0.411690 -0.081169 0.082 Uiso 0.5 1 calc R U P B -1
H33C H 0.109637 0.413984 -0.140112 0.082 Uiso 0.5 1 calc R U P B -1
C34 C 0.419(3) -0.096(2) 0.413(3) 0.200(9) Uani 0.5 1 d D . P C -1
H34A H 0.340053 -0.081550 0.400101 0.300 Uiso 0.5 1 calc R U P C -1
H34B H 0.487900 -0.104524 0.353049 0.300 Uiso 0.5 1 calc R U P C -1
H34C H 0.432229 -0.168124 0.449637 0.300 Uiso 0.5 1 calc R U P C -1
C35 C 0.413(3) 0.000(2) 0.468(2) 0.200(9) Uani 0.5 1 d D . P C -1
H35A H 0.392538 0.069219 0.428609 0.240 Uiso 0.5 1 calc R U P C -1
H35B H 0.337699 0.006569 0.523753 0.240 Uiso 0.5 1 calc R U P C -1
O2 O 0.501(3) 0.0218(19) 0.504(3) 0.200(9) Uani 0.5 1 d D . P C -1
C36 C 0.474(3) 0.108(2) 0.574(2) 0.200(9) Uani 0.5 1 d D . P C -1
H36A H 0.421321 0.082969 0.633972 0.240 Uiso 0.5 1 calc R U P C -1
H36B H 0.420298 0.179967 0.554754 0.240 Uiso 0.5 1 calc R U P C -1
C37 C 0.572(3) 0.144(2) 0.597(3) 0.200(9) Uani 0.5 1 d D . P C -1
H37A H 0.532319 0.204117 0.646084 0.300 Uiso 0.5 1 calc R U P C -1
H37B H 0.625050 0.076166 0.619383 0.300 Uiso 0.5 1 calc R U P C -1
H37C H 0.624018 0.174038 0.539453 0.300 Uiso 0.5 1 calc R U P C -1
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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_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
N5 Ag1 N6 104.18(12) . 2_665 ?
N12 Ag1 N5 132.99(14) . . ?
N12 Ag1 N6 119.08(13) . 2_665 ?
C2 N1 B1 125.5(4) . . ?
C5 N1 C2 108.3(4) . . ?
C5 N1 B1 126.2(4) . . ?
C6 N2 C9 107.7(4) . . ?
C6 N2 B1 126.0(4) . . ?
C9 N2 B1 126.4(4) . . ?
N4 N3 C14 123.3(3) . . ?
C15 N3 N4 109.2(3) . . ?
C15 N3 C14 127.3(3) . . ?
N5 N4 N3 105.5(3) . . ?
N4 N5 Ag1 123.4(3) . . ?
N4 N5 N6 111.2(3) . . ?
N6 N5 Ag1 124.0(3) . . ?
N5 N6 Ag1 126.6(3) . 2_665 ?
C15 N6 Ag1 126.3(3) . 2_665 ?
C15 N6 N5 105.1(3) . . ?
C17 N7 B2 125.2(4) . . ?
C20 N7 C17 108.4(3) . . ?
C20 N7 B2 125.9(3) . . ?
C21 N8 C24 109.2(4) . . ?
C21 N8 B2 125.4(4) . . ?
C24 N8 B2 125.2(3) . . ?
N10 N9 C29 121.2(3) . . ?
C30 N9 N10 108.8(3) . . ?
C30 N9 C29 129.9(4) . . ?
N11 N10 N9 106.8(4) . . ?
N10 N11 N12 109.5(4) . . ?
N11 N12 Ag1 121.1(3) . . ?
C30 N12 Ag1 128.7(3) . . ?
C30 N12 N11 106.5(4) . . ?
C2 C1 C14 118.9(4) . . ?
C9 C1 C2 121.6(4) . . ?
C9 C1 C14 119.4(4) . . ?
N1 C2 C1 120.3(4) . . ?
N1 C2 C3 107.7(4) . . ?
C1 C2 C3 132.0(4) . . ?
C2 C3 C10 129.9(5) . . ?
C4 C3 C2 106.1(5) . . ?
C4 C3 C10 124.1(5) . . ?
C3 C4 H4 125.6 . . ?
C3 C4 C5 108.8(5) . . ?
C5 C4 H4 125.6 . . ?
N1 C5 C4 109.2(5) . . ?
N1 C5 C11 123.4(5) . . ?
C4 C5 C11 127.4(5) . . ?
N2 C6 C7 109.2(4) . . ?
N2 C6 C12 123.3(5) . . ?
C7 C6 C12 127.4(5) . . ?
C6 C7 H7 125.6 . . ?
C8 C7 C6 108.9(5) . . ?
C8 C7 H7 125.6 . . ?
C7 C8 C9 106.1(5) . . ?
C7 C8 C13 123.6(5) . . ?
C9 C8 C13 130.2(5) . . ?
N2 C9 C8 108.1(4) . . ?
C1 C9 N2 119.2(4) . . ?
C1 C9 C8 132.7(4) . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C5 C11 H11A 109.5 . . ?
C5 C11 H11B 109.5 . . ?
C5 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C12 H12A 109.5 . . ?
C6 C12 H12B 109.5 . . ?
C6 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C8 C13 H13A 109.5 . . ?
C8 C13 H13B 109.5 . . ?
C8 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C1 112.4(3) . . ?
N3 C14 H14A 109.1 . . ?
N3 C14 H14B 109.1 . . ?
C1 C14 H14A 109.1 . . ?
C1 C14 H14B 109.1 . . ?
H14A C14 H14B 107.9 . . ?
N3 C15 H15 125.5 . . ?
N6 C15 N3 109.0(3) . . ?
N6 C15 H15 125.5 . . ?
C17 C16 C29 119.3(4) . . ?
C24 C16 C17 121.3(4) . . ?
C24 C16 C29 119.3(4) . . ?
N7 C17 C16 119.7(4) . . ?
N7 C17 C18 107.7(4) . . ?
C16 C17 C18 132.5(4) . . ?
C17 C18 C25 131.8(4) . . ?
C19 C18 C17 106.0(4) . . ?
C19 C18 C25 122.2(4) . . ?
C18 C19 H19 125.6 . . ?
C20 C19 C18 108.8(4) . . ?
C20 C19 H19 125.6 . . ?
N7 C20 C19 109.0(4) . . ?
N7 C20 C26 122.6(4) . . ?
C19 C20 C26 128.4(4) . . ?
N8 C21 C22 108.3(4) . . ?
N8 C21 C27 123.5(4) . . ?
C22 C21 C27 128.2(4) . . ?
C21 C22 H22 125.4 . . ?
C23 C22 C21 109.1(4) . . ?
C23 C22 H22 125.4 . . ?
C22 C23 C24 106.1(4) . . ?
C22 C23 C28 122.9(4) . . ?
C24 C23 C28 131.0(4) . . ?
N8 C24 C23 107.2(4) . . ?
C16 C24 N8 120.2(4) . . ?
C16 C24 C23 132.6(4) . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C20 C26 H26A 109.5 . . ?
C20 C26 H26B 109.5 . . ?
C20 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N9 C29 C16 110.3(3) . . ?
N9 C29 H29A 109.6 . . ?
N9 C29 H29B 109.6 . . ?
C16 C29 H29A 109.6 . . ?
C16 C29 H29B 109.6 . . ?
H29A C29 H29B 108.1 . . ?
N9 C30 H30 125.8 . . ?
N12 C30 N9 108.3(4) . . ?
N12 C30 H30 125.8 . . ?
F1 B1 N1 109.7(5) . . ?
F1 B1 N2 110.0(4) . . ?
F2 B1 F1 109.0(4) . . ?
F2 B1 N1 110.7(4) . . ?
F2 B1 N2 110.6(5) . . ?
N2 B1 N1 106.9(4) . . ?
F3 B2 F4 109.2(4) . . ?
F3 B2 N7 110.6(4) . . ?
F3 B2 N8 110.6(3) . . ?
F4 B2 N7 109.3(3) . . ?
F4 B2 N8 110.0(4) . . ?
N7 B2 N8 107.1(3) . . ?
F5 B3 F6 108.5(4) . . ?
F5 B3 F7 108.0(5) . . ?
F5 B3 F8' 102.9(10) . . ?
F6 B3 F7 101.6(5) . . ?
F8 B3 F5 114.6(5) . . ?
F8 B3 F6 113.7(6) . . ?
F8 B3 F7 109.6(7) . . ?
F6' B3 F5 121.8(11) . . ?
F6' B3 F7' 112.8(14) . . ?
F6' B3 F8' 111.7(14) . . ?
F7' B3 F5 104.1(8) . . ?
F7' B3 F8' 101.2(11) . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
O1 C32 C31 122.2(11) . . ?
O1 C32 C33 121.8(11) . . ?
C33 C32 C31 115.8(13) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C34 C35 H35A 104.2 . . ?
C34 C35 H35B 104.2 . . ?
H35A C35 H35B 105.5 . . ?
O2 C35 C34 132(3) . . ?
O2 C35 H35A 104.2 . . ?
O2 C35 H35B 104.2 . . ?
C35 O2 C36 126(3) . . ?
O2 C36 H36A 106.4 . . ?
O2 C36 H36B 106.4 . . ?
O2 C36 C37 124(3) . . ?
H36A C36 H36B 106.5 . . ?
C37 C36 H36A 106.4 . . ?
C37 C36 H36B 106.4 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
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
Ag1 N5 2.251(3) . ?
Ag1 N6 2.346(3) 2_665 ?
Ag1 N12 2.191(3) . ?
F1 B1 1.406(6) . ?
F2 B1 1.394(6) . ?
F3 B2 1.389(5) . ?
F4 B2 1.397(5) . ?
F5 B3 1.387(6) . ?
F6 B3 1.410(7) . ?
F7 B3 1.438(9) . ?
F8 B3 1.299(9) . ?
F6' B3 1.17(2) . ?
F7' B3 1.372(15) . ?
F8' B3 1.53(2) . ?
N1 C2 1.397(6) . ?
N1 C5 1.334(7) . ?
N1 B1 1.537(7) . ?
N2 C6 1.358(7) . ?
N2 C9 1.407(6) . ?
N2 B1 1.532(8) . ?
N3 N4 1.344(5) . ?
N3 C14 1.487(5) . ?
N3 C15 1.323(5) . ?
N4 N5 1.299(5) . ?
N5 N6 1.360(5) . ?
N6 C15 1.316(5) . ?
N7 C17 1.398(5) . ?
N7 C20 1.355(5) . ?
N7 B2 1.536(6) . ?
N8 C21 1.343(6) . ?
N8 C24 1.399(5) . ?
N8 B2 1.543(6) . ?
N9 N10 1.349(5) . ?
N9 C29 1.476(5) . ?
N9 C30 1.326(5) . ?
N10 N11 1.293(5) . ?
N11 N12 1.370(6) . ?
N12 C30 1.313(6) . ?
C1 C2 1.399(7) . ?
C1 C9 1.396(7) . ?
C1 C14 1.512(6) . ?
C2 C3 1.417(7) . ?
C3 C4 1.373(8) . ?
C3 C10 1.496(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(8) . ?
C5 C11 1.507(7) . ?
C6 C7 1.394(8) . ?
C6 C12 1.486(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(7) . ?
C8 C9 1.423(7) . ?
C8 C13 1.489(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15 0.9500 . ?
C16 C17 1.414(6) . ?
C16 C24 1.391(6) . ?
C16 C29 1.505(6) . ?
C17 C18 1.425(6) . ?
C18 C19 1.392(6) . ?
C18 C25 1.489(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 C26 1.484(6) . ?
C21 C22 1.411(7) . ?
C21 C27 1.481(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.376(7) . ?
C23 C24 1.437(6) . ?
C23 C28 1.486(7) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30 0.9500 . ?
O1 C32 1.209(13) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 C32 1.504(16) . ?
C32 C33 1.500(14) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.45(2) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 O2 1.419(19) . ?
O2 C36 1.428(19) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.50(2) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
_geom_torsion_publ_flag
Ag1 N5 N6 Ag1 29.8(5) . . . 2_665 ?
Ag1 N5 N6 C15 -165.6(3) . . . . ?
Ag1 N6 C15 N3 163.9(3) 2_665 . . . ?
Ag1 N12 C30 N9 -157.9(3) . . . . ?
N1 C2 C3 C4 0.6(6) . . . . ?
N1 C2 C3 C10 -178.4(6) . . . . ?
N2 C6 C7 C8 -1.3(5) . . . . ?
N3 N4 N5 Ag1 165.9(3) . . . . ?
N3 N4 N5 N6 -0.8(5) . . . . ?
N4 N3 C14 C1 15.6(6) . . . . ?
N4 N3 C15 N6 0.3(5) . . . . ?
N4 N5 N6 Ag1 -163.6(3) . . . 2_665 ?
N4 N5 N6 C15 1.1(5) . . . . ?
N5 N6 C15 N3 -0.8(5) . . . . ?
N7 C17 C18 C19 0.0(4) . . . . ?
N7 C17 C18 C25 -179.6(4) . . . . ?
N8 C21 C22 C23 1.8(5) . . . . ?
N9 N10 N11 N12 -1.0(6) . . . . ?
N10 N9 C29 C16 45.7(5) . . . . ?
N10 N9 C30 N12 -0.9(5) . . . . ?
N10 N11 N12 Ag1 160.6(3) . . . . ?
N10 N11 N12 C30 0.4(6) . . . . ?
N11 N12 C30 N9 0.3(5) . . . . ?
C1 C2 C3 C4 -178.0(5) . . . . ?
C1 C2 C3 C10 3.0(10) . . . . ?
C2 N1 C5 C4 1.3(6) . . . . ?
C2 N1 C5 C11 -176.4(5) . . . . ?
C2 N1 B1 F1 123.1(5) . . . . ?
C2 N1 B1 F2 -116.6(5) . . . . ?
C2 N1 B1 N2 4.0(6) . . . . ?
C2 C1 C9 N2 0.8(6) . . . . ?
C2 C1 C9 C8 -179.1(5) . . . . ?
C2 C1 C14 N3 -87.9(5) . . . . ?
C2 C3 C4 C5 0.2(7) . . . . ?
C3 C4 C5 N1 -0.9(7) . . . . ?
C3 C4 C5 C11 176.6(6) . . . . ?
C5 N1 C2 C1 177.7(4) . . . . ?
C5 N1 C2 C3 -1.1(5) . . . . ?
C5 N1 B1 F1 -58.2(6) . . . . ?
C5 N1 B1 F2 62.0(7) . . . . ?
C5 N1 B1 N2 -177.4(4) . . . . ?
C6 N2 C9 C1 -179.9(4) . . . . ?
C6 N2 C9 C8 0.0(5) . . . . ?
C6 N2 B1 F1 58.8(6) . . . . ?
C6 N2 B1 F2 -61.5(6) . . . . ?
C6 N2 B1 N1 177.8(4) . . . . ?
C6 C7 C8 C9 1.3(5) . . . . ?
C6 C7 C8 C13 -176.3(4) . . . . ?
C7 C8 C9 N2 -0.8(5) . . . . ?
C7 C8 C9 C1 179.1(5) . . . . ?
C9 N2 C6 C7 0.8(5) . . . . ?
C9 N2 C6 C12 -176.8(4) . . . . ?
C9 N2 B1 F1 -121.3(5) . . . . ?
C9 N2 B1 F2 118.3(5) . . . . ?
C9 N2 B1 N1 -2.3(6) . . . . ?
C9 C1 C2 N1 0.8(7) . . . . ?
C9 C1 C2 C3 179.2(5) . . . . ?
C9 C1 C14 N3 96.1(5) . . . . ?
C10 C3 C4 C5 179.2(6) . . . . ?
C12 C6 C7 C8 176.1(5) . . . . ?
C13 C8 C9 N2 176.6(5) . . . . ?
C13 C8 C9 C1 -3.5(8) . . . . ?
C14 N3 N4 N5 175.3(4) . . . . ?
C14 N3 C15 N6 -174.4(4) . . . . ?
C14 C1 C2 N1 -175.2(4) . . . . ?
C14 C1 C2 C3 3.3(8) . . . . ?
C14 C1 C9 N2 176.7(4) . . . . ?
C14 C1 C9 C8 -3.2(7) . . . . ?
C15 N3 N4 N5 0.3(5) . . . . ?
C15 N3 C14 C1 -170.3(4) . . . . ?
C16 C17 C18 C19 180.0(4) . . . . ?
C16 C17 C18 C25 0.3(8) . . . . ?
C17 N7 C20 C19 1.0(5) . . . . ?
C17 N7 C20 C26 -178.7(4) . . . . ?
C17 N7 B2 F3 -133.9(4) . . . . ?
C17 N7 B2 F4 105.8(4) . . . . ?
C17 N7 B2 N8 -13.3(5) . . . . ?
C17 C16 C24 N8 -3.2(6) . . . . ?
C17 C16 C24 C23 176.1(4) . . . . ?
C17 C16 C29 N9 77.0(5) . . . . ?
C17 C18 C19 C20 0.6(5) . . . . ?
C18 C19 C20 N7 -1.0(5) . . . . ?
C18 C19 C20 C26 178.6(4) . . . . ?
C20 N7 C17 C16 179.4(4) . . . . ?
C20 N7 C17 C18 -0.6(4) . . . . ?
C20 N7 B2 F3 55.7(5) . . . . ?
C20 N7 B2 F4 -64.6(5) . . . . ?
C20 N7 B2 N8 176.3(4) . . . . ?
C21 N8 C24 C16 -179.3(4) . . . . ?
C21 N8 C24 C23 1.2(5) . . . . ?
C21 N8 B2 F3 -53.9(5) . . . . ?
C21 N8 B2 F4 66.8(5) . . . . ?
C21 N8 B2 N7 -174.5(4) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
C21 C22 C23 C28 179.2(4) . . . . ?
C22 C23 C24 N8 -0.1(5) . . . . ?
C22 C23 C24 C16 -179.5(5) . . . . ?
C24 N8 C21 C22 -1.8(5) . . . . ?
C24 N8 C21 C27 178.6(4) . . . . ?
C24 N8 B2 F3 132.5(4) . . . . ?
C24 N8 B2 F4 -106.7(4) . . . . ?
C24 N8 B2 N7 12.0(5) . . . . ?
C24 C16 C17 N7 1.9(6) . . . . ?
C24 C16 C17 C18 -178.1(4) . . . . ?
C24 C16 C29 N9 -101.1(4) . . . . ?
C25 C18 C19 C20 -179.7(4) . . . . ?
C27 C21 C22 C23 -178.7(4) . . . . ?
C28 C23 C24 N8 179.7(5) . . . . ?
C28 C23 C24 C16 0.3(8) . . . . ?
C29 N9 N10 N11 -179.1(4) . . . . ?
C29 N9 C30 N12 179.4(4) . . . . ?
C29 C16 C17 N7 -176.1(3) . . . . ?
C29 C16 C17 C18 4.0(7) . . . . ?
C29 C16 C24 N8 174.8(3) . . . . ?
C29 C16 C24 C23 -5.9(7) . . . . ?
C30 N9 N10 N11 1.2(5) . . . . ?
C30 N9 C29 C16 -134.6(4) . . . . ?
B1 N1 C2 C1 -3.5(7) . . . . ?
B1 N1 C2 C3 177.7(4) . . . . ?
B1 N1 C5 C4 -177.6(5) . . . . ?
B1 N1 C5 C11 4.8(8) . . . . ?
B1 N2 C6 C7 -179.3(4) . . . . ?
B1 N2 C6 C12 3.1(7) . . . . ?
B1 N2 C9 C1 0.2(6) . . . . ?
B1 N2 C9 C8 -179.9(4) . . . . ?
B2 N7 C17 C16 7.6(6) . . . . ?
B2 N7 C17 C18 -172.4(4) . . . . ?
B2 N7 C20 C19 172.7(4) . . . . ?
B2 N7 C20 C26 -6.9(7) . . . . ?
B2 N8 C21 C22 -176.3(4) . . . . ?
B2 N8 C21 C27 4.1(7) . . . . ?
B2 N8 C24 C16 -4.8(6) . . . . ?
B2 N8 C24 C23 175.7(4) . . . . ?
C34 C35 O2 C36 -166(3) . . . . ?
C35 O2 C36 C37 -168(2) . . . . ?
