#------------------------------------------------------------------------------
#$Date: 2023-07-06 01:12:46 +0300 (Thu, 06 Jul 2023) $
#$Revision: 284996 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/94/1569446.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_1569446
loop_
_publ_author_name
'Marr, Zoe Y.'
'Thapa Magar, Rajani'
'Fournier, Bertrand'
'Benedict, Jason B.'
'Rack, Jeffrey J.'
_publ_section_title
;
 Photocrystallography of [Ru(bpy)2(dmso)2]2+ reveals an O-bonded
 metastable state
;
_journal_issue                   26
_journal_name_full               'Chemical Science'
_journal_page_first              7279
_journal_page_last               7284
_journal_paper_doi               10.1039/D3SC01526B
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety
'C24 H28 N4 O2 Ru S2, 2(C24 H20 B), 0.752(C2 H3 N)'
_chemical_formula_sum            'C73.5 H70.26 B2 N4.75 O2 Ru S2'
_chemical_formula_weight         1239.00
_chemical_properties_physical    Light-sensitive
_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     dual
_audit_creation_date             2022-12-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-12-13 deposited with the CCDC.	2023-06-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.2740(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.0253(7)
_cell_length_b                   14.2617(5)
_cell_length_c                   22.4081(8)
_cell_measurement_reflns_used    9930
_cell_measurement_temperature    90
_cell_measurement_theta_max      23.98
_cell_measurement_theta_min      2.31
_cell_volume                     6139.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            122962
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.376
_diffrn_reflns_theta_min         1.768
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.376
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7021
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0957 before and 0.0537 after correction.
The Ratio of minimum to maximum transmission is 0.9415.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       plate
_exptl_crystal_F_000             2586
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.547
_refine_diff_density_min         -0.917
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     781
_refine_ls_number_reflns         15300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0436
_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)+(0.0446P)²+8.0330P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1123
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11910
_reflns_number_total             15300
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc01526b2.cif
_cod_data_source_block           p21_c
_cod_original_formula_sum        'C73.50 H70.26 B2 N4.75 O2 Ru S2'
_cod_database_code               1569446
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C73)=Sof(C74)=Sof(H74A)=Sof(H74B)=Sof(H74C)=Sof(N5)=FVAR(1)
3.a Aromatic/amide H refined with riding coordinates:
 C54(H54), C44(H44), C36(H36), C13(H13), C71(H71), C48(H48), C68(H68),
 C32(H32), C30(H30), C42(H42), C50(H50), C72(H72), C33(H33), C47(H47), C35(H35),
  C62(H62), C29(H29), C46(H46), C34(H34), C59(H59), C70(H70), C58(H58), C8(H8),
 C63(H63), C60(H60), C23(H23), C45(H45), C66(H66), C14(H14), C64(H64), C5(H5),
 C65(H65), C56(H56), C52(H52), C38(H38), C7(H7), C51(H51), C24(H24), C57(H57),
 C11(H11), C53(H53), C15(H15), C26(H26), C12(H12), C69(H69), C40(H40), C22(H22),
  C6(H6), C41(H41), C28(H28), C21(H21), C39(H39), C27(H27), C18(H18), C17(H17),
 C16(H16)
3.b Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C74(H74A,
 H74B,H74C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru 0.79279(2) 0.54530(2) 0.50202(2) 0.01881(6) Uani 1 1 d . . . A 1
S2 S 0.89210(3) 0.50494(4) 0.49984(3) 0.02090(13) Uani 1 1 d . . . A 1
S1 S 0.83227(3) 0.69689(4) 0.52204(3) 0.02307(13) Uani 1 1 d . . . A 1
O1 O 0.90607(9) 0.71085(13) 0.57443(10) 0.0279(4) Uani 1 1 d . . . A 1
O2 O 0.90920(10) 0.56433(13) 0.45580(10) 0.0283(4) Uani 1 1 d . . . A 1
N3 N 0.83598(11) 0.50165(14) 0.60326(10) 0.0209(4) Uani 1 1 d . . . . .
N1 N 0.73151(11) 0.57516(15) 0.39886(11) 0.0222(4) Uani 1 1 d . . . . .
N4 N 0.75613(11) 0.40813(15) 0.48964(11) 0.0249(5) Uani 1 1 d . . . . .
N2 N 0.69886(10) 0.58581(14) 0.49717(10) 0.0201(4) Uani 1 1 d . . . . .
C31 C 0.83072(12) 0.38586(16) 0.23232(12) 0.0170(4) Uani 1 1 d . . . . .
C9 C 0.66667(13) 0.60858(17) 0.37970(13) 0.0208(5) Uani 1 1 d . . . . .
C43 C 0.73789(12) 0.50894(17) 0.13897(12) 0.0174(5) Uani 1 1 d . . . . .
C54 C 0.48932(12) 0.44007(17) 0.39907(12) 0.0199(5) Uani 1 1 d . . . . .
H54 H 0.484657 0.502645 0.407797 0.024 Uiso 1 1 calc R U . . .
C37 C 0.83331(12) 0.43077(17) 0.11475(12) 0.0188(5) Uani 1 1 d . . . . .
C44 C 0.72054(13) 0.60336(17) 0.14011(12) 0.0196(5) Uani 1 1 d . . . . .
H44 H 0.756336 0.646636 0.162020 0.024 Uiso 1 1 calc R U . . .
C10 C 0.64954(12) 0.61846(16) 0.43535(12) 0.0194(5) Uani 1 1 d . . . . .
C49 C 0.45061(12) 0.40673(16) 0.33192(12) 0.0171(5) Uani 1 1 d . . . . .
C55 C 0.41314(12) 0.45566(16) 0.20413(12) 0.0173(4) Uani 1 1 d . . . . .
C67 C 0.39791(12) 0.57954(17) 0.28671(12) 0.0182(5) Uani 1 1 d . . . . .
C36 C 0.77804(13) 0.34128(17) 0.23974(12) 0.0202(5) Uani 1 1 d . . . . .
H36 H 0.732081 0.358810 0.210932 0.024 Uiso 1 1 calc R U . . .
C13 C 0.62504(14) 0.62438(18) 0.54379(14) 0.0258(5) Uani 1 1 d . . . . .
H13 H 0.616926 0.623809 0.580811 0.031 Uiso 1 1 calc R U . . .
C71 C 0.37954(13) 0.69991(18) 0.35461(13) 0.0235(5) Uani 1 1 d . . . . .
H71 H 0.365508 0.714990 0.386410 0.028 Uiso 1 1 calc R U . . .
C48 C 0.68050(12) 0.44929(17) 0.10177(12) 0.0203(5) Uani 1 1 d . . . . .
H48 H 0.688862 0.386586 0.096947 0.024 Uiso 1 1 calc R U . . .
C68 C 0.42041(12) 0.65241(17) 0.26039(12) 0.0205(5) Uani 1 1 d . . . . .
H68 H 0.433856 0.638023 0.228050 0.025 Uiso 1 1 calc R U . . .
C32 C 0.89885(12) 0.35690(17) 0.27927(12) 0.0195(5) Uani 1 1 d . . . . .
H32 H 0.935834 0.384976 0.277109 0.023 Uiso 1 1 calc R U . . .
C25 C 0.87194(12) 0.55506(16) 0.21730(12) 0.0182(5) Uani 1 1 d . . . . .
C30 C 0.87948(12) 0.58705(17) 0.27971(12) 0.0200(5) Uani 1 1 d . . . . .
H30 H 0.856714 0.554684 0.299054 0.024 Uiso 1 1 calc R U . . .
C42 C 0.88431(14) 0.3646(2) 0.12476(13) 0.0273(6) Uani 1 1 d . . . . .
H42 H 0.910081 0.337532 0.167781 0.033 Uiso 1 1 calc R U . . .
C50 C 0.46321(13) 0.31258(17) 0.32287(13) 0.0226(5) Uani 1 1 d . . . . .
H50 H 0.440942 0.287948 0.278822 0.027 Uiso 1 1 calc R U . . .
C72 C 0.37631(13) 0.60766(17) 0.33357(12) 0.0210(5) Uani 1 1 d . . . . .
H72 H 0.359082 0.562383 0.351252 0.025 Uiso 1 1 calc R U . . .
C33 C 0.91352(13) 0.28855(17) 0.32860(12) 0.0218(5) Uani 1 1 d . . . . .
H33 H 0.959399 0.272013 0.358657 0.026 Uiso 1 1 calc R U . . .
C47 C 0.61186(13) 0.48007(19) 0.07192(13) 0.0230(5) Uani 1 1 d . . . . .
H47 H 0.575620 0.437793 0.048756 0.028 Uiso 1 1 calc R U . . .
C19 C 0.81621(14) 0.41423(18) 0.61254(14) 0.0258(5) Uani 1 1 d . . . . .
C35 C 0.79164(14) 0.27180(18) 0.28847(13) 0.0245(5) Uani 1 1 d . . . . .
H35 H 0.754986 0.243428 0.291079 0.029 Uiso 1 1 calc R U . . .
C62 C 0.25767(13) 0.49017(17) 0.19350(13) 0.0219(5) Uani 1 1 d . . . . .
H62 H 0.267624 0.548116 0.181266 0.026 Uiso 1 1 calc R U . . .
C29 C 0.91934(13) 0.66480(17) 0.31411(13) 0.0232(5) Uani 1 1 d . . . . .
H29 H 0.923199 0.683148 0.355649 0.028 Uiso 1 1 calc R U . . .
C46 C 0.59731(13) 0.57342(19) 0.07658(12) 0.0237(5) Uani 1 1 d . . . . .
H46 H 0.551527 0.594035 0.057635 0.028 Uiso 1 1 calc R U . . .
C34 C 0.85932(14) 0.24493(18) 0.33290(13) 0.0244(5) Uani 1 1 d . . . . .
H34 H 0.868502 0.198295 0.365236 0.029 Uiso 1 1 calc R U . . .
C59 C 0.50168(13) 0.46635(17) 0.16842(13) 0.0222(5) Uani 1 1 d . . . . .
H59 H 0.547626 0.478145 0.179813 0.027 Uiso 1 1 calc R U . . .
C61 C 0.31345(13) 0.43375(16) 0.23972(12) 0.0186(5) Uani 1 1 d . . . . .
C70 C 0.40359(13) 0.76957(18) 0.32840(14) 0.0256(5) Uani 1 1 d . . . . .
H70 H 0.406322 0.831413 0.342671 0.031 Uiso 1 1 calc R U . . .
C58 C 0.45319(14) 0.44407(19) 0.10155(13) 0.0255(5) Uani 1 1 d . . . . .
H58 H 0.466197 0.441156 0.067871 0.031 Uiso 1 1 calc R U . . .
C8 C 0.62056(14) 0.63035(18) 0.31226(13) 0.0244(5) Uani 1 1 d . . . . .
H8 H 0.576951 0.654861 0.300308 0.029 Uiso 1 1 calc R U . . .
C63 C 0.18883(14) 0.46323(19) 0.16552(14) 0.0266(5) Uani 1 1 d . . . . .
H63 H 0.153728 0.502344 0.134620 0.032 Uiso 1 1 calc R U . . .
C60 C 0.48196(13) 0.47111(16) 0.21835(12) 0.0202(5) Uani 1 1 d . . . . .
H60 H 0.515575 0.485079 0.263012 0.024 Uiso 1 1 calc R U . . .
C23 C 0.69163(15) 0.2742(2) 0.42629(16) 0.0350(7) Uani 1 1 d . . . . .
H23 H 0.665337 0.245233 0.384101 0.042 Uiso 1 1 calc R U . . .
C45 C 0.65184(14) 0.63518(19) 0.10977(12) 0.0239(5) Uani 1 1 d . . . . .
H45 H 0.642862 0.698430 0.111983 0.029 Uiso 1 1 calc R U . . .
C66 C 0.29409(13) 0.34825(17) 0.25636(13) 0.0224(5) Uani 1 1 d . . . . .
H66 H 0.328879 0.308289 0.286707 0.027 Uiso 1 1 calc R U . . .
C14 C 0.68588(14) 0.58831(18) 0.55001(13) 0.0236(5) Uani 1 1 d . . . . .
H14 H 0.719180 0.564841 0.592170 0.028 Uiso 1 1 calc R U . . .
C64 C 0.17198(14) 0.37776(19) 0.18349(14) 0.0277(6) Uani 1 1 d . . . . .
H64 H 0.125762 0.359264 0.164938 0.033 Uiso 1 1 calc R U . . .
C5 C 0.74923(15) 0.5611(2) 0.34985(13) 0.0287(6) Uani 1 1 d . . . . .
H5 H 0.793592 0.538762 0.362572 0.034 Uiso 1 1 calc R U . . .
C65 C 0.22511(14) 0.32063(18) 0.22945(14) 0.0264(5) Uani 1 1 d . . . . .
H65 H 0.214620 0.263570 0.242365 0.032 Uiso 1 1 calc R U . . .
C56 C 0.36605(13) 0.43224(18) 0.13659(13) 0.0232(5) Uani 1 1 d . . . . .
H56 H 0.320038 0.420088 0.124805 0.028 Uiso 1 1 calc R U . . .
C52 C 0.54261(13) 0.28990(19) 0.44241(13) 0.0255(5) Uani 1 1 d . . . . .
H52 H 0.571359 0.251238 0.478798 0.031 Uiso 1 1 calc R U . . .
C38 C 0.79720(13) 0.46812(18) 0.04864(12) 0.0227(5) Uani 1 1 d . . . . .
H38 H 0.762808 0.512526 0.039464 0.027 Uiso 1 1 calc R U . . .
C7 C 0.63960(14) 0.61549(19) 0.26265(13) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.609135 0.630322 0.217165 0.032 Uiso 1 1 calc R U . . .
C51 C 0.50718(14) 0.25459(18) 0.37636(13) 0.0251(5) Uani 1 1 d . . . . .
H51 H 0.512890 0.192247 0.367973 0.030 Uiso 1 1 calc R U . . .
C4 C 0.96710(14) 0.5015(2) 0.58158(13) 0.0285(6) Uani 1 1 d . . . A 1
H4A H 0.974394 0.562066 0.602776 0.043 Uiso 1 1 calc R U . A 1
H4B H 1.006830 0.485054 0.576909 0.043 Uiso 1 1 calc R U . A 1
H4C H 0.960800 0.455683 0.609443 0.043 Uiso 1 1 calc R U . A 1
C24 C 0.71719(14) 0.3638(2) 0.43010(14) 0.0296(6) Uani 1 1 d . . . . .
H24 H 0.706942 0.394617 0.389667 0.035 Uiso 1 1 calc R U . . .
C57 C 0.38554(14) 0.4263(2) 0.08573(13) 0.0281(6) Uani 1 1 d . . . . .
H57 H 0.352657 0.410371 0.041207 0.034 Uiso 1 1 calc R U . . .
C11 C 0.58816(13) 0.65785(18) 0.42666(14) 0.0254(5) Uani 1 1 d . . . . .
H11 H 0.555418 0.681572 0.384341 0.031 Uiso 1 1 calc R U . . .
C53 C 0.53462(13) 0.38316(19) 0.45340(13) 0.0235(5) Uani 1 1 d . . . . .
H53 H 0.559518 0.408218 0.497182 0.028 Uiso 1 1 calc R U . . .
C15 C 0.87799(15) 0.55242(19) 0.65918(13) 0.0274(6) Uani 1 1 d . . . . .
H15 H 0.891424 0.612012 0.653329 0.033 Uiso 1 1 calc R U . . .
C26 C 0.90838(14) 0.6064(2) 0.19203(14) 0.0284(6) Uani 1 1 d . . . . .
H26 H 0.905987 0.587474 0.151208 0.034 Uiso 1 1 calc R U . . .
C12 C 0.57637(14) 0.66134(19) 0.48181(14) 0.0282(6) Uani 1 1 d . . . . .
H12 H 0.535860 0.688457 0.477119 0.034 Uiso 1 1 calc R U . . .
C69 C 0.42355(13) 0.74556(17) 0.28050(14) 0.0242(5) Uani 1 1 d . . . . .
H69 H 0.439050 0.791676 0.261790 0.029 Uiso 1 1 calc R U . . .
C40 C 0.86042(15) 0.3761(2) 0.00806(14) 0.0360(7) Uani 1 1 d . . . . .
H40 H 0.869130 0.357530 -0.026821 0.043 Uiso 1 1 calc R U . . .
C22 C 0.70556(15) 0.2286(2) 0.48562(16) 0.0342(7) Uani 1 1 d . . . . .
H22 H 0.688269 0.168617 0.484000 0.041 Uiso 1 1 calc R U . . .
C20 C 0.77090(14) 0.36259(18) 0.54896(14) 0.0258(5) Uani 1 1 d . . . . .
C6 C 0.70402(15) 0.5786(2) 0.28137(14) 0.0301(6) Uani 1 1 d . . . . .
H6 H 0.717058 0.565509 0.248549 0.036 Uiso 1 1 calc R U . . .
C41 C 0.89794(15) 0.3376(2) 0.07272(14) 0.0355(7) Uani 1 1 d . . . . .
H41 H 0.932429 0.293544 0.081484 0.043 Uiso 1 1 calc R U . . .
C28 C 0.95322(14) 0.71471(19) 0.28616(14) 0.0295(6) Uani 1 1 d . . . . .
H28 H 0.979039 0.767779 0.308140 0.035 Uiso 1 1 calc R U . . .
C1 C 0.78255(15) 0.7702(2) 0.54670(17) 0.0354(7) Uani 1 1 d . . . A 1
H1A H 0.734994 0.771510 0.510716 0.053 Uiso 1 1 calc R U . A 1
H1B H 0.801231 0.832649 0.555005 0.053 Uiso 1 1 calc R U . A 1
H1C H 0.784693 0.745939 0.587649 0.053 Uiso 1 1 calc R U . A 1
B2 B 0.39384(14) 0.46895(18) 0.26593(13) 0.0167(5) Uani 1 1 d . . . . .
C21 C 0.74562(15) 0.27279(19) 0.54790(16) 0.0315(6) Uani 1 1 d . . . . .
H21 H 0.755508 0.242820 0.588521 0.038 Uiso 1 1 calc R U . . .
C39 C 0.81002(15) 0.4423(2) -0.00425(14) 0.0314(6) Uani 1 1 d . . . . .
H39 H 0.784849 0.469451 -0.047310 0.038 Uiso 1 1 calc R U . . .
C2 C 0.81920(17) 0.7571(2) 0.44707(15) 0.0368(7) Uani 1 1 d . . . A 1
H2A H 0.844672 0.726000 0.428210 0.055 Uiso 1 1 calc R U . A 1
H2B H 0.835360 0.820493 0.458573 0.055 Uiso 1 1 calc R U . A 1
H2C H 0.770524 0.757167 0.414003 0.055 Uiso 1 1 calc R U . A 1
C27 C 0.94840(15) 0.6852(2) 0.22565(15) 0.0346(7) Uani 1 1 d . . . . .
H27 H 0.971784 0.717628 0.206982 0.041 Uiso 1 1 calc R U . . .
C3 C 0.89223(16) 0.3867(2) 0.47422(17) 0.0363(7) Uani 1 1 d . . . A 1
H3A H 0.882097 0.345404 0.502060 0.054 Uiso 1 1 calc R U . A 1
H3B H 0.937177 0.371695 0.479706 0.054 Uiso 1 1 calc R U . A 1
H3C H 0.857501 0.379206 0.427097 0.054 Uiso 1 1 calc R U . A 1
C18 C 0.83890(19) 0.3785(2) 0.67765(16) 0.0402(8) Uani 1 1 d . . . . .
H18 H 0.825214 0.318954 0.683252 0.048 Uiso 1 1 calc R U . . .
B1 B 0.81819(13) 0.46892(18) 0.17580(13) 0.0167(5) Uani 1 1 d . . . . .
C17 C 0.8817(2) 0.4316(2) 0.73372(17) 0.0529(10) Uani 1 1 d . . . . .
H17 H 0.896915 0.408375 0.777553 0.064 Uiso 1 1 calc R U . . .
C16 C 0.9019(2) 0.5193(2) 0.72491(16) 0.0422(8) Uani 1 1 d . . . . .
H16 H 0.931148 0.555729 0.762527 0.051 Uiso 1 1 calc R U . . .
C73 C 0.9836(3) 0.8777(6) 0.5225(3) 0.075(2) Uani 0.752(6) 1 d . . P . .
C74 C 0.9838(3) 0.9276(4) 0.5728(4) 0.072(2) Uani 0.752(6) 1 d . . P . .
H74A H 0.936882 0.944377 0.560599 0.108 Uiso 0.752(6) 1 calc R U P . .
H74B H 1.010817 0.983525 0.580158 0.108 Uiso 0.752(6) 1 calc R U P . .
H74C H 1.003745 0.891006 0.614046 0.108 Uiso 0.752(6) 1 calc R U P . .
N5 N 0.9847(3) 0.8257(6) 0.4815(3) 0.107(3) Uani 0.752(6) 1 d . . P . .
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'
B B 0.0013 0.0007 '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'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S2 Ru1 S1 88.06(2) . . ?
N3 Ru1 S2 90.91(6) . . ?
N3 Ru1 S1 98.14(6) . . ?
N3 Ru1 N4 78.75(9) . . ?
N3 Ru1 N2 93.01(8) . . ?
N1 Ru1 S2 97.81(6) . . ?
N1 Ru1 S1 90.13(6) . . ?
N1 Ru1 N3 168.20(8) . . ?
N1 Ru1 N4 92.62(9) . . ?
N1 Ru1 N2 78.34(8) . . ?
N4 Ru1 S2 94.20(6) . . ?
N4 Ru1 S1 176.16(6) . . ?
N4 Ru1 N2 86.77(8) . . ?
N2 Ru1 S2 176.08(6) . . ?
N2 Ru1 S1 91.18(6) . . ?
O2 S2 Ru1 115.33(8) . . ?
O2 S2 C4 107.01(13) . . ?
O2 S2 C3 106.58(13) . . ?
C4 S2 Ru1 113.82(9) . . ?
C4 S2 C3 99.20(15) . . ?
C3 S2 Ru1 113.43(10) . . ?
O1 S1 Ru1 116.51(8) . . ?
O1 S1 C1 106.10(13) . . ?
O1 S1 C2 106.96(13) . . ?
C1 S1 Ru1 112.43(10) . . ?
C2 S1 Ru1 113.55(11) . . ?
C2 S1 C1 99.73(15) . . ?
C19 N3 Ru1 115.35(17) . . ?
C15 N3 Ru1 126.36(17) . . ?
C15 N3 C19 118.2(2) . . ?
C9 N1 Ru1 115.75(16) . . ?
C5 N1 Ru1 126.01(18) . . ?
C5 N1 C9 118.2(2) . . ?
C24 N4 Ru1 126.40(19) . . ?
C24 N4 C20 118.4(2) . . ?
C20 N4 Ru1 115.09(18) . . ?
C10 N2 Ru1 115.07(15) . . ?
C14 N2 Ru1 126.08(17) . . ?
C14 N2 C10 118.7(2) . . ?
C36 C31 C32 114.8(2) . . ?
C36 C31 B1 125.2(2) . . ?
C32 C31 B1 119.9(2) . . ?
N1 C9 C10 115.4(2) . . ?
N1 C9 C8 121.4(2) . . ?
C8 C9 C10 123.2(2) . . ?
C44 C43 C48 114.6(2) . . ?
C44 C43 B1 124.0(2) . . ?
C48 C43 B1 121.4(2) . . ?
C49 C54 H54 118.7 . . ?
C53 C54 H54 118.7 . . ?
C53 C54 C49 122.6(2) . . ?
C42 C37 C38 115.0(2) . . ?
C42 C37 B1 124.1(2) . . ?
C38 C37 B1 120.8(2) . . ?
C43 C44 H44 118.6 . . ?
C45 C44 C43 122.9(2) . . ?
C45 C44 H44 118.6 . . ?
N2 C10 C9 114.9(2) . . ?
N2 C10 C11 121.4(2) . . ?
C11 C10 C9 123.7(2) . . ?
C54 C49 C50 114.8(2) . . ?
C54 C49 B2 125.2(2) . . ?
C50 C49 B2 120.0(2) . . ?
C60 C55 B2 119.0(2) . . ?
C56 C55 C60 115.5(2) . . ?
C56 C55 B2 125.4(2) . . ?
C68 C67 C72 114.9(2) . . ?
C68 C67 B2 125.3(2) . . ?
C72 C67 B2 119.8(2) . . ?
C31 C36 H36 118.6 . . ?
C35 C36 C31 122.8(2) . . ?
C35 C36 H36 118.6 . . ?
C14 C13 H13 120.5 . . ?
C14 C13 C12 118.9(2) . . ?
C12 C13 H13 120.5 . . ?
C72 C71 H71 119.9 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.2(2) . . ?
C43 C48 H48 118.5 . . ?
C47 C48 C43 122.9(2) . . ?
C47 C48 H48 118.5 . . ?
C67 C68 H68 118.5 . . ?
C69 C68 C67 122.9(2) . . ?
C69 C68 H68 118.5 . . ?
C31 C32 H32 118.4 . . ?
C33 C32 C31 123.3(2) . . ?
C33 C32 H32 118.4 . . ?
C30 C25 B1 120.6(2) . . ?
C26 C25 C30 115.1(2) . . ?
C26 C25 B1 124.1(2) . . ?
C25 C30 H30 118.4 . . ?
C29 C30 C25 123.2(2) . . ?
C29 C30 H30 118.4 . . ?
C37 C42 H42 118.8 . . ?
C41 C42 C37 122.5(3) . . ?
C41 C42 H42 118.8 . . ?
C49 C50 H50 118.4 . . ?
C51 C50 C49 123.3(2) . . ?
C51 C50 H50 118.4 . . ?
C67 C72 H72 118.5 . . ?
C71 C72 C67 123.0(2) . . ?
C71 C72 H72 118.5 . . ?
C32 C33 H33 120.1 . . ?
C32 C33 C34 119.7(2) . . ?
C34 C33 H33 120.1 . . ?
C48 C47 H47 119.9 . . ?
C46 C47 C48 120.3(2) . . ?
C46 C47 H47 119.9 . . ?
N3 C19 C20 115.0(2) . . ?
N3 C19 C18 121.1(3) . . ?
C18 C19 C20 123.9(3) . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.9 . . ?
C61 C62 H62 118.5 . . ?
C63 C62 H62 118.5 . . ?
C63 C62 C61 122.9(2) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 C30 119.6(2) . . ?
C28 C29 H29 120.2 . . ?
C47 C46 H46 120.6 . . ?
C45 C46 C47 118.8(2) . . ?
C45 C46 H46 120.6 . . ?
C33 C34 H34 120.5 . . ?
C35 C34 C33 119.1(2) . . ?
C35 C34 H34 120.5 . . ?
C58 C59 H59 119.9 . . ?
C60 C59 H59 119.9 . . ?
C60 C59 C58 120.3(2) . . ?
C62 C61 B2 119.1(2) . . ?
C66 C61 C62 115.0(2) . . ?
C66 C61 B2 125.7(2) . . ?
C71 C70 H70 120.6 . . ?
C71 C70 C69 118.9(2) . . ?
C69 C70 H70 120.6 . . ?
C59 C58 H58 120.5 . . ?
C57 C58 C59 119.1(2) . . ?
C57 C58 H58 120.5 . . ?
C9 C8 H8 120.2 . . ?
C9 C8 C7 119.7(2) . . ?
C7 C8 H8 120.2 . . ?
C62 C63 H63 120.0 . . ?
C62 C63 C64 120.1(2) . . ?
C64 C63 H63 120.0 . . ?
C55 C60 H60 118.7 . . ?
C59 C60 C55 122.6(2) . . ?
C59 C60 H60 118.7 . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C22 C23 C24 119.1(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.4(2) . . ?
C46 C45 H45 119.8 . . ?
C61 C66 H66 118.6 . . ?
C65 C66 C61 122.8(2) . . ?
C65 C66 H66 118.6 . . ?
N2 C14 C13 122.3(2) . . ?
N2 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
C63 C64 H64 120.5 . . ?
C65 C64 C63 118.9(2) . . ?
C65 C64 H64 120.5 . . ?
N1 C5 H5 118.7 . . ?
N1 C5 C6 122.6(3) . . ?
C6 C5 H5 118.7 . . ?
C66 C65 H65 119.9 . . ?
C64 C65 C66 120.2(2) . . ?
C64 C65 H65 119.9 . . ?
C55 C56 H56 118.8 . . ?
C55 C56 C57 122.4(2) . . ?
C57 C56 H56 118.8 . . ?
C51 C52 H52 120.5 . . ?
C53 C52 H52 120.5 . . ?
C53 C52 C51 119.1(2) . . ?
C37 C38 H38 118.2 . . ?
C39 C38 C37 123.5(2) . . ?
C39 C38 H38 118.2 . . ?
C8 C7 H7 120.4 . . ?
C6 C7 C8 119.2(2) . . ?
C6 C7 H7 120.4 . . ?
C50 C51 C52 119.8(2) . . ?
C50 C51 H51 120.1 . . ?
C52 C51 H51 120.1 . . ?
S2 C4 H4A 109.5 . . ?
S2 C4 H4B 109.5 . . ?
S2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N4 C24 C23 122.7(3) . . ?
N4 C24 H24 118.6 . . ?
C23 C24 H24 118.6 . . ?
C58 C57 C56 120.2(2) . . ?
C58 C57 H57 119.9 . . ?
C56 C57 H57 119.9 . . ?
C10 C11 H11 120.5 . . ?
C12 C11 C10 119.0(2) . . ?
C12 C11 H11 120.5 . . ?
C54 C53 H53 119.9 . . ?
C52 C53 C54 120.3(2) . . ?
C52 C53 H53 119.9 . . ?
N3 C15 H15 118.8 . . ?
N3 C15 C16 122.5(3) . . ?
C16 C15 H15 118.8 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.6(3) . . ?
C27 C26 H26 118.7 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.1(2) . . ?
C70 C69 H69 120.0 . . ?
C41 C40 H40 120.3 . . ?
C39 C40 H40 120.3 . . ?
C39 C40 C41 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C21 C22 H22 120.3 . . ?
N4 C20 C19 115.4(2) . . ?
N4 C20 C21 121.1(3) . . ?
C21 C20 C19 123.5(2) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 C5 119.0(2) . . ?
C7 C6 H6 120.5 . . ?
C42 C41 H41 119.8 . . ?
C40 C41 C42 120.3(3) . . ?
C40 C41 H41 119.8 . . ?
C29 C28 H28 120.3 . . ?
C27 C28 C29 119.4(2) . . ?
C27 C28 H28 120.3 . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C55 B2 C49 107.30(18) . . ?
C55 B2 C61 109.85(19) . . ?
C67 B2 C49 110.56(19) . . ?
C67 B2 C55 110.49(19) . . ?
C67 B2 C61 107.17(19) . . ?
C61 B2 C49 111.50(19) . . ?
C22 C21 C20 119.2(3) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C38 C39 H39 120.4 . . ?
C40 C39 C38 119.2(3) . . ?
C40 C39 H39 120.4 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(3) . . ?
C28 C27 H27 119.9 . . ?
S2 C3 H3A 109.5 . . ?
S2 C3 H3B 109.5 . . ?
S2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C19 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.2 . . ?
C43 B1 C31 111.59(19) . . ?
C43 B1 C37 107.56(18) . . ?
C37 B1 C31 111.87(19) . . ?
C25 B1 C31 107.31(18) . . ?
C25 B1 C43 108.95(19) . . ?
C25 B1 C37 109.52(19) . . ?
C18 C17 H17 120.1 . . ?
C18 C17 C16 119.8(3) . . ?
C16 C17 H17 120.1 . . ?
C15 C16 H16 120.6 . . ?
C17 C16 C15 118.9(3) . . ?
C17 C16 H16 120.6 . . ?
N5 C73 C74 173.7(8) . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 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
Ru1 S2 2.2853(6) . ?
Ru1 S1 2.2912(7) . ?
Ru1 N3 2.080(2) . ?
Ru1 N1 2.073(2) . ?
Ru1 N4 2.083(2) . ?
Ru1 N2 2.099(2) . ?
S2 O2 1.4821(18) . ?
S2 C4 1.768(3) . ?
S2 C3 1.782(3) . ?
S1 O1 1.4812(19) . ?
S1 C1 1.786(3) . ?
S1 C2 1.780(3) . ?
N3 C19 1.370(3) . ?
N3 C15 1.348(3) . ?
N1 C9 1.361(3) . ?
N1 C5 1.348(3) . ?
N4 C24 1.340(3) . ?
N4 C20 1.368(3) . ?
N2 C10 1.358(3) . ?
N2 C14 1.348(3) . ?
C31 C36 1.402(3) . ?
C31 C32 1.409(3) . ?
C31 B1 1.656(3) . ?
C9 C10 1.476(3) . ?
C9 C8 1.382(3) . ?
C43 C44 1.403(3) . ?
C43 C48 1.409(3) . ?
C43 B1 1.645(3) . ?
C54 H54 0.9300 . ?
C54 C49 1.401(3) . ?
C54 C53 1.396(3) . ?
C37 C42 1.399(4) . ?
C37 C38 1.399(3) . ?
C37 B1 1.650(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.397(3) . ?
C10 C11 1.387(3) . ?
C49 C50 1.406(3) . ?
C49 B2 1.652(3) . ?
C55 C60 1.405(3) . ?
C55 C56 1.394(3) . ?
C55 B2 1.646(3) . ?
C67 C68 1.400(3) . ?
C67 C72 1.407(3) . ?
C67 B2 1.635(3) . ?
C36 H36 0.9300 . ?
C36 C35 1.394(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.377(4) . ?
C13 C12 1.378(4) . ?
C71 H71 0.9300 . ?
C71 C72 1.388(3) . ?
C71 C70 1.385(4) . ?
C48 H48 0.9300 . ?
C48 C47 1.392(3) . ?
C68 H68 0.9300 . ?
C68 C69 1.394(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(3) . ?
C25 C30 1.402(3) . ?
C25 C26 1.395(3) . ?
C25 B1 1.643(3) . ?
C30 H30 0.9300 . ?
C30 C29 1.390(3) . ?
C42 H42 0.9300 . ?
C42 C41 1.393(4) . ?
C50 H50 0.9300 . ?
C50 C51 1.387(3) . ?
C72 H72 0.9300 . ?
C33 H33 0.9300 . ?
C33 C34 1.391(4) . ?
C47 H47 0.9300 . ?
C47 C46 1.385(4) . ?
C19 C20 1.476(4) . ?
C19 C18 1.387(4) . ?
C35 H35 0.9300 . ?
C35 C34 1.382(4) . ?
C62 H62 0.9300 . ?
C62 C61 1.409(3) . ?
C62 C63 1.382(4) . ?
C29 H29 0.9300 . ?
C29 C28 1.383(4) . ?
C46 H46 0.9300 . ?
C46 C45 1.378(4) . ?
C34 H34 0.9300 . ?
C59 H59 0.9300 . ?
C59 C58 1.386(4) . ?
C59 C60 1.386(3) . ?
C61 C66 1.401(3) . ?
C61 B2 1.648(4) . ?
C70 H70 0.9300 . ?
C70 C69 1.387(4) . ?
C58 H58 0.9300 . ?
C58 C57 1.376(4) . ?
C8 H8 0.9300 . ?
C8 C7 1.383(4) . ?
C63 H63 0.9300 . ?
C63 C64 1.390(4) . ?
C60 H60 0.9300 . ?
C23 H23 0.9300 . ?
C23 C24 1.382(4) . ?
C23 C22 1.373(4) . ?
C45 H45 0.9300 . ?
C66 H66 0.9300 . ?
C66 C65 1.390(4) . ?
C14 H14 0.9300 . ?
C64 H64 0.9300 . ?
C64 C65 1.384(4) . ?
C5 H5 0.9300 . ?
C5 C6 1.383(4) . ?
C65 H65 0.9300 . ?
C56 H56 0.9300 . ?
C56 C57 1.403(3) . ?
C52 H52 0.9300 . ?
C52 C51 1.387(4) . ?
C52 C53 1.379(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.395(4) . ?
C7 H7 0.9300 . ?
C7 C6 1.373(4) . ?
C51 H51 0.9300 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C24 H24 0.9300 . ?
C57 H57 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.383(4) . ?
C53 H53 0.9300 . ?
C15 H15 0.9300 . ?
C15 C16 1.383(4) . ?
C26 H26 0.9300 . ?
C26 C27 1.399(4) . ?
C12 H12 0.9300 . ?
C69 H69 0.9300 . ?
C40 H40 0.9300 . ?
C40 C41 1.383(4) . ?
C40 C39 1.378(4) . ?
C22 H22 0.9300 . ?
C22 C21 1.385(4) . ?
C20 C21 1.392(4) . ?
C6 H6 0.9300 . ?
C41 H41 0.9300 . ?
C28 H28 0.9300 . ?
C28 C27 1.373(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C21 H21 0.9300 . ?
C39 H39 0.9300 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C27 H27 0.9300 . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C18 H18 0.9300 . ?
C18 C17 1.372(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.373(5) . ?
C16 H16 0.9300 . ?
C73 C74 1.332(9) . ?
C73 N5 1.192(9) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
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
Ru1 N3 C19 C20 3.7(3) . . . . ?
Ru1 N3 C19 C18 -177.2(2) . . . . ?
Ru1 N3 C15 C16 177.0(2) . . . . ?
Ru1 N1 C9 C10 -0.1(3) . . . . ?
Ru1 N1 C9 C8 -179.41(19) . . . . ?
Ru1 N1 C5 C6 176.7(2) . . . . ?
Ru1 N4 C24 C23 -176.2(2) . . . . ?
Ru1 N4 C20 C19 -5.8(3) . . . . ?
Ru1 N4 C20 C21 175.7(2) . . . . ?
Ru1 N2 C10 C9 7.6(3) . . . . ?
Ru1 N2 C10 C11 -172.38(19) . . . . ?
Ru1 N2 C14 C13 173.57(19) . . . . ?
N3 C19 C20 N4 1.4(3) . . . . ?
N3 C19 C20 C21 179.8(2) . . . . ?
N3 C19 C18 C17 0.2(5) . . . . ?
N3 C15 C16 C17 -0.5(5) . . . . ?
N1 C9 C10 N2 -5.0(3) . . . . ?
N1 C9 C10 C11 175.0(2) . . . . ?
N1 C9 C8 C7 1.9(4) . . . . ?
N1 C5 C6 C7 2.9(4) . . . . ?
N4 C20 C21 C22 0.8(4) . . . . ?
N2 C10 C11 C12 -1.9(4) . . . . ?
C31 C36 C35 C34 1.0(4) . . . . ?
C31 C32 C33 C34 0.3(4) . . . . ?
C9 N1 C5 C6 -0.5(4) . . . . ?
C9 C10 C11 C12 178.2(2) . . . . ?
C9 C8 C7 C6 0.5(4) . . . . ?
C43 C44 C45 C46 -0.2(4) . . . . ?
C43 C48 C47 C46 1.5(4) . . . . ?
C54 C49 C50 C51 3.8(4) . . . . ?
C54 C49 B2 C55 129.8(2) . . . . ?
C54 C49 B2 C67 9.2(3) . . . . ?
C54 C49 B2 C61 -109.9(2) . . . . ?
C37 C42 C41 C40 -0.3(5) . . . . ?
C37 C38 C39 C40 0.5(4) . . . . ?
C44 C43 C48 C47 -3.7(3) . . . . ?
C44 C43 B1 C31 122.3(2) . . . . ?
C44 C43 B1 C37 -114.7(2) . . . . ?
C44 C43 B1 C25 4.0(3) . . . . ?
C10 N2 C14 C13 -1.3(4) . . . . ?
C10 C9 C8 C7 -177.3(2) . . . . ?
C10 C11 C12 C13 -1.1(4) . . . . ?
C49 C54 C53 C52 -0.3(4) . . . . ?
C49 C50 C51 C52 -1.7(4) . . . . ?
C55 C56 C57 C58 -0.1(4) . . . . ?
C67 C68 C69 C70 -0.3(4) . . . . ?
C36 C31 C32 C33 1.0(3) . . . . ?
C36 C31 B1 C43 11.5(3) . . . . ?
C36 C31 B1 C37 -109.1(3) . . . . ?
C36 C31 B1 C25 130.8(2) . . . . ?
C36 C35 C34 C33 0.5(4) . . . . ?
C71 C70 C69 C68 -1.1(4) . . . . ?
C48 C43 C44 C45 3.0(3) . . . . ?
C48 C43 B1 C31 -59.3(3) . . . . ?
C48 C43 B1 C37 63.7(3) . . . . ?
C48 C43 B1 C25 -177.6(2) . . . . ?
C48 C47 C46 C45 1.5(4) . . . . ?
C68 C67 C72 C71 -2.5(4) . . . . ?
C68 C67 B2 C49 113.5(2) . . . . ?
C68 C67 B2 C55 -5.2(3) . . . . ?
C68 C67 B2 C61 -124.8(2) . . . . ?
C32 C31 C36 C35 -1.7(3) . . . . ?
C32 C31 B1 C43 -166.5(2) . . . . ?
C32 C31 B1 C37 72.9(3) . . . . ?
C32 C31 B1 C25 -47.3(3) . . . . ?
C32 C33 C34 C35 -1.1(4) . . . . ?
C25 C30 C29 C28 0.6(4) . . . . ?
C25 C26 C27 C28 0.2(5) . . . . ?
C30 C25 C26 C27 -1.3(4) . . . . ?
C30 C25 B1 C31 -45.5(3) . . . . ?
C30 C25 B1 C43 75.5(3) . . . . ?
C30 C25 B1 C37 -167.1(2) . . . . ?
C30 C29 C28 C27 -1.7(4) . . . . ?
C42 C37 C38 C39 0.1(4) . . . . ?
C42 C37 B1 C31 -34.2(3) . . . . ?
C42 C37 B1 C43 -157.1(2) . . . . ?
C42 C37 B1 C25 84.6(3) . . . . ?
C50 C49 B2 C55 -50.1(3) . . . . ?
C50 C49 B2 C67 -170.6(2) . . . . ?
C50 C49 B2 C61 70.2(3) . . . . ?
C72 C67 C68 C69 2.1(4) . . . . ?
C72 C67 B2 C49 -68.0(3) . . . . ?
C72 C67 B2 C55 173.4(2) . . . . ?
C72 C67 B2 C61 53.8(3) . . . . ?
C72 C71 C70 C69 0.7(4) . . . . ?
C47 C46 C45 C44 -2.1(4) . . . . ?
C19 N3 C15 C16 0.4(4) . . . . ?
C19 C20 C21 C22 -177.5(3) . . . . ?
C19 C18 C17 C16 -0.3(6) . . . . ?
C62 C61 C66 C65 0.0(4) . . . . ?
C62 C61 B2 C49 167.2(2) . . . . ?
C62 C61 B2 C55 -74.0(3) . . . . ?
C62 C61 B2 C67 46.1(3) . . . . ?
C62 C63 C64 C65 -0.1(4) . . . . ?
C29 C28 C27 C26 1.3(4) . . . . ?
C59 C58 C57 C56 1.0(4) . . . . ?
C61 C62 C63 C64 1.0(4) . . . . ?
C61 C66 C65 C64 0.8(4) . . . . ?
C70 C71 C72 C67 1.3(4) . . . . ?
C58 C59 C60 C55 -1.1(4) . . . . ?
C8 C9 C10 N2 174.3(2) . . . . ?
C8 C9 C10 C11 -5.7(4) . . . . ?
C8 C7 C6 C5 -2.8(4) . . . . ?
C63 C62 C61 C66 -1.0(4) . . . . ?
C63 C62 C61 B2 175.7(2) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C60 C55 C56 C57 -1.3(4) . . . . ?
C60 C55 B2 C49 -51.2(3) . . . . ?
C60 C55 B2 C67 69.4(3) . . . . ?
C60 C55 B2 C61 -172.6(2) . . . . ?
C60 C59 C58 C57 -0.4(4) . . . . ?
C23 C22 C21 C20 0.0(4) . . . . ?
C66 C61 B2 C49 -16.5(3) . . . . ?
C66 C61 B2 C55 102.3(3) . . . . ?
C66 C61 B2 C67 -137.6(2) . . . . ?
C14 N2 C10 C9 -177.0(2) . . . . ?
C14 N2 C10 C11 3.0(4) . . . . ?
C14 C13 C12 C11 2.8(4) . . . . ?
C5 N1 C9 C10 177.4(2) . . . . ?
C5 N1 C9 C8 -1.9(4) . . . . ?
C56 C55 C60 C59 1.9(3) . . . . ?
C56 C55 B2 C49 130.6(2) . . . . ?
C56 C55 B2 C67 -108.8(3) . . . . ?
C56 C55 B2 C61 9.3(3) . . . . ?
C38 C37 C42 C41 -0.2(4) . . . . ?
C38 C37 B1 C31 149.5(2) . . . . ?
C38 C37 B1 C43 26.6(3) . . . . ?
C38 C37 B1 C25 -91.6(3) . . . . ?
C51 C52 C53 C54 2.5(4) . . . . ?
C24 N4 C20 C19 177.8(2) . . . . ?
C24 N4 C20 C21 -0.7(4) . . . . ?
C24 C23 C22 C21 -0.8(4) . . . . ?
C53 C54 C49 C50 -2.7(3) . . . . ?
C53 C54 C49 B2 177.4(2) . . . . ?
C53 C52 C51 C50 -1.5(4) . . . . ?
C15 N3 C19 C20 -179.3(2) . . . . ?
C15 N3 C19 C18 -0.2(4) . . . . ?
C26 C25 C30 C29 0.9(4) . . . . ?
C26 C25 B1 C31 140.0(2) . . . . ?
C26 C25 B1 C43 -99.0(3) . . . . ?
C26 C25 B1 C37 18.4(3) . . . . ?
C12 C13 C14 N2 -1.6(4) . . . . ?
C22 C23 C24 N4 1.0(4) . . . . ?
C20 N4 C24 C23 -0.2(4) . . . . ?
C20 C19 C18 C17 179.2(3) . . . . ?
C41 C40 C39 C38 -0.9(5) . . . . ?
B2 C49 C50 C51 -176.4(2) . . . . ?
B2 C55 C60 C59 -176.4(2) . . . . ?
B2 C55 C56 C57 176.9(2) . . . . ?
B2 C67 C68 C69 -179.3(2) . . . . ?
B2 C67 C72 C71 178.7(2) . . . . ?
B2 C61 C66 C65 -176.4(2) . . . . ?
C39 C40 C41 C42 0.8(5) . . . . ?
C18 C19 C20 N4 -177.7(3) . . . . ?
C18 C19 C20 C21 0.7(4) . . . . ?
C18 C17 C16 C15 0.5(6) . . . . ?
B1 C31 C36 C35 -179.8(2) . . . . ?
B1 C31 C32 C33 179.2(2) . . . . ?
B1 C43 C44 C45 -178.5(2) . . . . ?
B1 C43 C48 C47 177.8(2) . . . . ?
B1 C37 C42 C41 -176.6(3) . . . . ?
B1 C37 C38 C39 176.7(2) . . . . ?
B1 C25 C30 C29 -174.1(2) . . . . ?
B1 C25 C26 C27 173.5(3) . . . . ?
