#------------------------------------------------------------------------------
#$Date: 2022-06-17 01:58:13 +0300 (Fri, 17 Jun 2022) $
#$Revision: 276074 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/05/7710522.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_7710522
loop_
_publ_author_name
'Fontana, Liniquer A.'
'Rigolin, Vitor H.'
'Ribeiro, Marcos A.'
'Barros, Wdeson P.'
'Megiatto, Jackson D.'
_publ_section_title
;
 A synthetic tactic to substitute axial ligands in sterically demanding
 Ru(ii)porphyrinates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01095J
_journal_year                    2022
_chemical_formula_moiety
'C62 H46 N4 O2 Ru S2, C H3 O0.486 S0.486, C H3 O0.514 S0.514'
_chemical_formula_sum            'C64 H52 N4 O3 Ru S3'
_chemical_formula_weight         1122.34
_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
_audit_creation_date             2022-05-18
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-05-18 deposited with the CCDC.	2022-05-31 downloaded from the CCDC.
;
_cell_angle_alpha                104.4200(10)
_cell_angle_beta                 90.0060(10)
_cell_angle_gamma                100.4600(10)
_cell_formula_units_Z            2
_cell_length_a                   9.05560(10)
_cell_length_b                   14.09280(10)
_cell_length_c                   20.61510(10)
_cell_measurement_reflns_used    14976
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.4221106457
_cell_measurement_theta_min      1.78126439649
_cell_volume                     2502.81(4)
_computing_data_collection       MXCube
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    XT
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.889
_diffrn_measured_fraction_theta_max 0.883
_diffrn_measurement_device_type  'MX2 LNLS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.82602
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.889
_diffrn_reflns_Laue_measured_fraction_max 0.883
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            52098
_diffrn_reflns_point_group_measured_fraction_full 0.889
_diffrn_reflns_point_group_measured_fraction_max 0.883
_diffrn_reflns_theta_full        29.710
_diffrn_reflns_theta_max         29.839
_diffrn_reflns_theta_min         2.374
_exptl_absorpt_coefficient_mu    0.742
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.938
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_description       needle
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.651
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         8075
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0331
_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)+(0.0506P)²+2.6776P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0911
_refine_ls_wR_factor_ref         0.0936
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7370
_reflns_number_total             8075
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt01095j2.cif
_cod_data_source_block           shelxt_CCDC1
_cod_database_code               7710522
_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.
;
_shelx_estimated_absorpt_t_max   0.929
_shelx_estimated_absorpt_t_min   0.866
_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. Restrained distances
 S4-C66 = S3-C65 = S4-C63 = S3-C64
 1.8 with sigma of 0.02
 C66-C63
 2.7 with sigma of 0.04
 C64-C65
 2.7 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(C66) \\sim Ueq, Uanis(C64) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C65)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Sof(S4)=Sof(O3)=Sof(C66)=Sof(H66A)=Sof(H66B)=Sof(H66C)=Sof(C65)=Sof(H65A)=
 Sof(H65B)=Sof(H65C)=1-FVAR(1)
 Sof(S3)=Sof(O4)=Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C63)=Sof(H63A)=
 Sof(H63B)=Sof(H63C)=FVAR(1)
5.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C10(H10), C20(H20), C57(H57), C17(H17), C32(H32), C7(H7), C2(H2),
 C3(H3), C13(H13), C46(H46), C18(H18), C56(H56), C22(H22), C31(H31), C54(H54),
 C38(H38), C40(H40), C12(H12), C43(H43), C34(H34), C35(H35), C39(H39), C51(H51),
  C55(H55), C52(H52), C49(H49), C25(H25), C48(H48), C44(H44), C24(H24),
 C29(H29), C28(H28), C23(H23)
5.b Idealised Me refined as rotating group:
 C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,H61C), C62(H62A,H62B,
 H62C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C), C65(H65A,H65B,H65C), C63(H63A,
 H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ru1 Ru 0.58068(2) 0.25897(2) 0.85228(2) 0.02155(8) Uani 1 1 d . . . . .
S2 S 0.50059(7) 0.31315(4) 0.95870(3) 0.02424(14) Uani 1 1 d . . . . .
S1 S 0.64568(7) 0.20371(5) 0.74167(3) 0.02710(15) Uani 1 1 d . . . . .
N4 N 0.3714(2) 0.17126(15) 0.83026(10) 0.0242(4) Uani 1 1 d . . . . .
O2 O 0.3601(2) 0.35375(14) 0.96426(9) 0.0324(4) Uani 1 1 d . . . . .
N1 N 0.6557(2) 0.14243(15) 0.87697(10) 0.0246(4) Uani 1 1 d . . . . .
O1 O 0.7952(2) 0.17811(15) 0.72772(10) 0.0380(5) Uani 1 1 d . . . . .
N2 N 0.7894(2) 0.34715(15) 0.87716(10) 0.0251(4) Uani 1 1 d . . . . .
N3 N 0.5074(2) 0.37528(15) 0.82773(10) 0.0252(4) Uani 1 1 d . . . . .
C9 C 0.2467(3) 0.20030(19) 0.80857(12) 0.0254(5) Uani 1 1 d . . . . .
C15 C 0.7458(3) 0.49785(18) 0.84624(13) 0.0264(5) Uani 1 1 d . . . . .
C1 C 0.7965(3) 0.14606(19) 0.90344(12) 0.0258(5) Uani 1 1 d . . . . .
C8 C 0.1212(3) 0.11759(19) 0.79635(12) 0.0279(5) Uani 1 1 d . . . . .
H8 H 0.021916 0.117700 0.781549 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3289(3) 0.07241(18) 0.83142(12) 0.0258(5) Uani 1 1 d . . . . .
C4 C 0.5734(3) 0.04853(18) 0.87322(12) 0.0258(5) Uani 1 1 d . . . . .
C21 C 0.8159(3) 0.60080(19) 0.83986(14) 0.0301(6) Uani 1 1 d . . . . .
C10 C 0.2450(3) 0.29321(19) 0.79692(12) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.151223 0.302983 0.781656 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9132(3) 0.22863(19) 0.91629(12) 0.0265(5) Uani 1 1 d . . . . .
H20 H 1.004486 0.220941 0.935339 0.032 Uiso 1 1 calc R U . . .
C16 C 0.8339(3) 0.44439(18) 0.87361(12) 0.0254(5) Uani 1 1 d . . . . .
C58 C 0.3580(3) -0.09272(19) 0.84738(13) 0.0288(6) Uani 1 1 d . . . . .
C19 C 0.9105(3) 0.32144(19) 0.90416(12) 0.0249(5) Uani 1 1 d . . . . .
C57 C 0.2805(3) -0.1147(2) 0.90197(14) 0.0317(6) Uani 1 1 d . . . . .
H57 H 0.268732 -0.062098 0.939527 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3645(3) 0.37370(19) 0.80500(12) 0.0266(5) Uani 1 1 d . . . . .
C5 C 0.4236(3) 0.01466(18) 0.85016(12) 0.0260(5) Uani 1 1 d . . . . .
C17 C 0.9865(3) 0.47988(19) 0.90021(13) 0.0286(6) Uani 1 1 d . . . . .
H17 H 1.043710 0.544684 0.903793 0.034 Uiso 1 1 calc R U . . .
C32 C 0.9696(3) 0.4579(2) 0.72847(14) 0.0355(6) Uani 1 1 d . . . . .
H32 H 1.002887 0.456324 0.771815 0.043 Uiso 1 1 calc R U . . .
C37 C 0.8846(3) 0.1189(2) 0.49711(14) 0.0379(7) Uani 1 1 d . . . . .
C7 C 0.1723(3) 0.03996(19) 0.81005(13) 0.0285(5) Uani 1 1 d . . . . .
H7 H 0.114931 -0.024854 0.806231 0.034 Uiso 1 1 calc R U . . .
C2 C 0.8033(3) 0.05142(19) 0.91683(13) 0.0295(6) Uani 1 1 d . . . . .
H2 H 0.887906 0.033835 0.934961 0.035 Uiso 1 1 calc R U . . .
C3 C 0.6677(3) -0.00752(19) 0.89891(13) 0.0299(6) Uani 1 1 d . . . . .
H3 H 0.639059 -0.074215 0.902513 0.036 Uiso 1 1 calc R U . . .
C14 C 0.5934(3) 0.46626(18) 0.82623(13) 0.0264(5) Uani 1 1 d . . . . .
C13 C 0.5000(3) 0.52278(19) 0.80117(13) 0.0311(6) Uani 1 1 d . . . . .
H13 H 0.530778 0.587723 0.794628 0.037 Uiso 1 1 calc R U . . .
C47 C 0.5927(3) -0.1216(2) 0.61402(14) 0.0373(6) Uani 1 1 d . . . . .
C42 C 0.8121(3) 0.0178(2) 0.49784(14) 0.0383(7) Uani 1 1 d . . . . .
C45 C 0.6668(3) -0.1003(2) 0.55341(14) 0.0397(7) Uani 1 1 d . . . . .
C26 C 0.8759(3) 0.6176(2) 0.77961(14) 0.0335(6) Uani 1 1 d . . . . .
C46 C 0.7478(3) -0.0063(2) 0.55555(14) 0.0377(6) Uani 1 1 d . . . . .
H46 H 0.760470 0.043429 0.596856 0.045 Uiso 1 1 calc R U . . .
C53 C 0.3727(3) -0.17038(19) 0.79177(14) 0.0292(6) Uani 1 1 d . . . . .
C18 C 1.0341(3) 0.40495(19) 0.91919(13) 0.0276(5) Uani 1 1 d . . . . .
H18 H 1.130106 0.406943 0.938602 0.033 Uiso 1 1 calc R U . . .
C56 C 0.2203(3) -0.2131(2) 0.90185(14) 0.0343(6) Uani 1 1 d . . . . .
H56 H 0.167595 -0.227325 0.939188 0.041 Uiso 1 1 calc R U . . .
C22 C 0.8068(3) 0.6810(2) 0.89364(15) 0.0338(6) Uani 1 1 d . . . . .
H22 H 0.772907 0.669005 0.934996 0.041 Uiso 1 1 calc R U . . .
C41 C 0.8001(3) -0.0594(3) 0.43816(14) 0.0408(7) Uani 1 1 d . . . . .
C59 C 0.5068(3) 0.1006(2) 0.69718(14) 0.0369(6) Uani 1 1 d . . . . .
H59A H 0.506076 0.043655 0.716484 0.055 Uiso 1 1 calc R U . . .
H59B H 0.530616 0.082266 0.649847 0.055 Uiso 1 1 calc R U . . .
H59C H 0.407592 0.119557 0.700866 0.055 Uiso 1 1 calc R U . . .
C31 C 0.9890(3) 0.3821(2) 0.67344(14) 0.0382(7) Uani 1 1 d . . . . .
H31 H 1.034099 0.329074 0.679865 0.046 Uiso 1 1 calc R U . . .
C54 C 0.3108(3) -0.2681(2) 0.79270(15) 0.0337(6) Uani 1 1 d . . . . .
H54 H 0.319261 -0.321089 0.754867 0.040 Uiso 1 1 calc R U . . .
C38 C 0.8955(3) 0.2006(2) 0.55341(14) 0.0390(7) Uani 1 1 d . . . . .
H38 H 0.864292 0.188970 0.595202 0.047 Uiso 1 1 calc R U . . .
C40 C 0.8649(3) -0.0378(3) 0.37870(15) 0.0462(8) Uani 1 1 d . . . . .
H40 H 0.862073 -0.090440 0.339363 0.055 Uiso 1 1 calc R U . . .
C50 C 0.4502(3) -0.15305(18) 0.73031(13) 0.0299(6) Uani 1 1 d . . . . .
C27 C 0.9018(3) 0.5367(2) 0.72139(14) 0.0370(7) Uani 1 1 d . . . . .
C60 C 0.6180(3) 0.2882(2) 0.69212(14) 0.0355(6) Uani 1 1 d . . . . .
H60A H 0.514011 0.298864 0.694915 0.053 Uiso 1 1 calc R U . . .
H60B H 0.638204 0.259645 0.645294 0.053 Uiso 1 1 calc R U . . .
H60C H 0.686810 0.352048 0.709166 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3601(3) 0.4665(2) 0.78859(13) 0.0305(6) Uani 1 1 d . . . . .
H12 H 0.274582 0.485026 0.771959 0.037 Uiso 1 1 calc R U . . .
C61 C 0.4725(3) 0.2152(2) 1.00088(13) 0.0333(6) Uani 1 1 d . . . . .
H61A H 0.389623 0.162477 0.978054 0.050 Uiso 1 1 calc R U . . .
H61B H 0.447973 0.241759 1.047397 0.050 Uiso 1 1 calc R U . . .
H61C H 0.564570 0.187699 1.000323 0.050 Uiso 1 1 calc R U . . .
C43 C 0.7223(4) -0.1551(3) 0.43773(15) 0.0483(8) Uani 1 1 d . . . . .
H43 H 0.716990 -0.207383 0.397979 0.058 Uiso 1 1 calc R U . . .
C34 C 1.0041(4) 0.3133(3) 0.48839(15) 0.0489(8) Uani 1 1 d . . . . .
H34 H 1.042687 0.379212 0.485090 0.059 Uiso 1 1 calc R U . . .
C35 C 1.0013(4) 0.2355(3) 0.43400(14) 0.0469(8) Uani 1 1 d . . . . .
H35 H 1.041684 0.247675 0.393692 0.056 Uiso 1 1 calc R U . . .
C39 C 0.9294(3) 0.0554(3) 0.37758(14) 0.0436(8) Uani 1 1 d . . . . .
H39 H 0.968937 0.067444 0.337095 0.052 Uiso 1 1 calc R U . . .
C51 C 0.3685(3) -0.1712(2) 0.67030(15) 0.0414(7) Uani 1 1 d . . . . .
H51 H 0.262861 -0.193986 0.668403 0.050 Uiso 1 1 calc R U . . .
C55 C 0.2371(3) -0.2895(2) 0.84771(15) 0.0358(6) Uani 1 1 d . . . . .
H55 H 0.198327 -0.356703 0.848013 0.043 Uiso 1 1 calc R U . . .
C52 C 0.4393(3) -0.1564(2) 0.61251(15) 0.0436(7) Uani 1 1 d . . . . .
H52 H 0.381527 -0.170337 0.571646 0.052 Uiso 1 1 calc R U . . .
C36 C 0.9399(3) 0.1368(3) 0.43577(14) 0.0415(7) Uani 1 1 d . . . . .
C49 C 0.6051(3) -0.1194(2) 0.73177(15) 0.0421(7) Uani 1 1 d . . . . .
H49 H 0.663329 -0.107421 0.772318 0.051 Uiso 1 1 calc R U . . .
C62 C 0.6385(3) 0.4023(2) 1.01364(13) 0.0337(6) Uani 1 1 d . . . . .
H62A H 0.730770 0.375382 1.014232 0.051 Uiso 1 1 calc R U . . .
H62B H 0.601070 0.417381 1.058967 0.051 Uiso 1 1 calc R U . . .
H62C H 0.659792 0.463483 0.998084 0.051 Uiso 1 1 calc R U . . .
C30 C 0.9436(3) 0.3824(2) 0.60878(15) 0.0418(7) Uani 1 1 d . . . . .
C25 C 0.9123(3) 0.7171(2) 0.77511(16) 0.0402(7) Uani 1 1 d . . . . .
H25 H 0.949718 0.730256 0.734572 0.048 Uiso 1 1 calc R U . . .
C48 C 0.6755(3) -0.1030(3) 0.67435(15) 0.0453(7) Uani 1 1 d . . . . .
H48 H 0.780828 -0.079030 0.676338 0.054 Uiso 1 1 calc R U . . .
C33 C 0.9501(3) 0.2975(2) 0.55001(14) 0.0423(7) Uani 1 1 d . . . . .
C44 C 0.6539(4) -0.1749(3) 0.49320(16) 0.0505(8) Uani 1 1 d . . . . .
H44 H 0.597376 -0.239527 0.490969 0.061 Uiso 1 1 calc R U . . .
C24 C 0.8954(3) 0.7956(2) 0.82756(17) 0.0431(8) Uani 1 1 d . . . . .
H24 H 0.917130 0.861770 0.822401 0.052 Uiso 1 1 calc R U . . .
C29 C 0.8838(4) 0.4631(2) 0.60153(16) 0.0500(8) Uani 1 1 d . . . . .
H29 H 0.856118 0.466821 0.557910 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8633(4) 0.5386(2) 0.65660(16) 0.0477(8) Uani 1 1 d . . . . .
H28 H 0.822029 0.592867 0.649797 0.057 Uiso 1 1 calc R U . . .
C23 C 0.8465(3) 0.7784(2) 0.88808(17) 0.0412(7) Uani 1 1 d . . . . .
H23 H 0.840188 0.832753 0.925339 0.049 Uiso 1 1 calc R U . . .
S4 S 0.4804(3) 0.58107(16) 0.61343(10) 0.0520(9) Uani 0.486(5) 1 d D . P A 1
S3 S 0.3514(3) 0.55073(16) 0.59553(10) 0.0638(9) Uani 0.514(5) 1 d D . P A 2
O3 O 0.6028(7) 0.6021(5) 0.5665(3) 0.0666(18) Uani 0.486(5) 1 d . . P A 1
O4 O 0.3180(9) 0.5450(7) 0.5241(4) 0.096(3) Uani 0.514(5) 1 d . . P A 2
C64 C 0.5536(12) 0.6186(10) 0.6118(8) 0.108(5) Uani 0.514(5) 1 d D U P A 2
H64A H 0.618250 0.580357 0.582052 0.161 Uiso 0.514(5) 1 calc R U P A 2
H64B H 0.584819 0.625943 0.658611 0.161 Uiso 0.514(5) 1 calc R U P A 2
H64C H 0.562380 0.684739 0.603276 0.161 Uiso 0.514(5) 1 calc R U P A 2
C66 C 0.2950(14) 0.5768(9) 0.5712(7) 0.105(5) Uani 0.486(5) 1 d D U P A 1
H66A H 0.291038 0.642433 0.564019 0.157 Uiso 0.486(5) 1 calc R U P A 1
H66B H 0.213437 0.558573 0.599652 0.157 Uiso 0.486(5) 1 calc R U P A 1
H66C H 0.283499 0.527005 0.527940 0.157 Uiso 0.486(5) 1 calc R U P A 1
C65 C 0.3802(14) 0.4308(9) 0.5952(8) 0.075(4) Uani 0.486(5) 1 d D U P A 2
H65A H 0.286850 0.382529 0.580010 0.113 Uiso 0.486(5) 1 calc R U P A 2
H65B H 0.409876 0.429511 0.640631 0.113 Uiso 0.486(5) 1 calc R U P A 2
H65C H 0.459765 0.413505 0.564787 0.113 Uiso 0.486(5) 1 calc R U P A 2
C63 C 0.4514(14) 0.4481(8) 0.6060(7) 0.069(3) Uani 0.514(5) 1 d D U P A 1
H63A H 0.421818 0.411862 0.559390 0.104 Uiso 0.514(5) 1 calc R U P A 1
H63B H 0.371826 0.429900 0.635281 0.104 Uiso 0.514(5) 1 calc R U P A 1
H63C H 0.544837 0.430578 0.619183 0.104 Uiso 0.514(5) 1 calc R U P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0037 0.0023 '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'
N N 0.0069 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0122 0.0084 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.0280 1.0987 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1440 0.1673 '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 176.17(2) . . ?
N4 Ru1 S2 86.39(6) . . ?
N4 Ru1 S1 90.53(6) . . ?
N4 Ru1 N1 89.06(8) . . ?
N4 Ru1 N2 178.39(7) . . ?
N1 Ru1 S2 91.70(6) . . ?
N1 Ru1 S1 90.52(6) . . ?
N2 Ru1 S2 92.10(6) . . ?
N2 Ru1 S1 91.01(6) . . ?
N2 Ru1 N1 90.45(8) . . ?
N3 Ru1 S2 88.41(6) . . ?
N3 Ru1 S1 89.39(6) . . ?
N3 Ru1 N4 91.28(8) . . ?
N3 Ru1 N1 179.65(8) . . ?
N3 Ru1 N2 89.22(8) . . ?
O2 S2 Ru1 116.69(8) . . ?
O2 S2 C61 106.32(12) . . ?
O2 S2 C62 107.21(12) . . ?
C61 S2 Ru1 111.11(9) . . ?
C62 S2 Ru1 113.55(9) . . ?
C62 S2 C61 100.53(13) . . ?
O1 S1 Ru1 119.72(8) . . ?
O1 S1 C59 108.26(13) . . ?
O1 S1 C60 107.34(12) . . ?
C59 S1 Ru1 110.42(9) . . ?
C59 S1 C60 96.58(14) . . ?
C60 S1 Ru1 111.98(10) . . ?
C9 N4 Ru1 125.32(16) . . ?
C9 N4 C6 107.1(2) . . ?
C6 N4 Ru1 127.52(17) . . ?
C1 N1 Ru1 125.69(16) . . ?
C1 N1 C4 107.4(2) . . ?
C4 N1 Ru1 126.88(17) . . ?
C16 N2 Ru1 127.34(17) . . ?
C19 N2 Ru1 126.03(16) . . ?
C19 N2 C16 106.6(2) . . ?
C11 N3 Ru1 125.52(16) . . ?
C11 N3 C14 107.4(2) . . ?
C14 N3 Ru1 126.89(17) . . ?
N4 C9 C8 109.4(2) . . ?
N4 C9 C10 125.0(2) . . ?
C10 C9 C8 125.6(2) . . ?
C16 C15 C21 118.6(2) . . ?
C16 C15 C14 125.6(2) . . ?
C14 C15 C21 115.7(2) . . ?
N1 C1 C20 125.5(2) . . ?
N1 C1 C2 109.1(2) . . ?
C20 C1 C2 125.4(2) . . ?
C9 C8 H8 126.6 . . ?
C7 C8 C9 106.8(2) . . ?
C7 C8 H8 126.6 . . ?
N4 C6 C5 125.1(2) . . ?
N4 C6 C7 108.5(2) . . ?
C5 C6 C7 126.4(2) . . ?
N1 C4 C5 125.7(2) . . ?
N1 C4 C3 108.3(2) . . ?
C5 C4 C3 126.0(2) . . ?
C26 C21 C15 122.2(2) . . ?
C22 C21 C15 117.5(2) . . ?
C22 C21 C26 120.0(2) . . ?
C9 C10 H10 116.1 . . ?
C9 C10 C11 127.7(2) . . ?
C11 C10 H10 116.1 . . ?
C1 C20 H20 116.5 . . ?
C1 C20 C19 127.0(2) . . ?
C19 C20 H20 116.5 . . ?
N2 C16 C15 125.0(2) . . ?
N2 C16 C17 108.9(2) . . ?
C15 C16 C17 126.1(2) . . ?
C57 C58 C5 118.8(2) . . ?
C57 C58 C53 119.4(2) . . ?
C53 C58 C5 121.8(2) . . ?
N2 C19 C20 125.2(2) . . ?
N2 C19 C18 110.0(2) . . ?
C20 C19 C18 124.7(2) . . ?
C58 C57 H57 119.7 . . ?
C56 C57 C58 120.6(3) . . ?
C56 C57 H57 119.7 . . ?
N3 C11 C10 125.1(2) . . ?
N3 C11 C12 108.9(2) . . ?
C10 C11 C12 125.9(2) . . ?
C6 C5 C58 117.7(2) . . ?
C4 C5 C6 125.6(2) . . ?
C4 C5 C58 116.7(2) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 C16 108.1(2) . . ?
C18 C17 H17 126.0 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C27 121.3(3) . . ?
C27 C32 H32 119.3 . . ?
C38 C37 C42 123.0(2) . . ?
C38 C37 C36 118.2(3) . . ?
C36 C37 C42 118.7(3) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
C1 C2 H2 126.4 . . ?
C3 C2 C1 107.3(2) . . ?
C3 C2 H2 126.4 . . ?
C4 C3 H3 126.0 . . ?
C2 C3 C4 107.9(2) . . ?
C2 C3 H3 126.0 . . ?
N3 C14 C15 125.4(2) . . ?
N3 C14 C13 108.6(2) . . ?
C15 C14 C13 126.0(2) . . ?
C14 C13 H13 126.3 . . ?
C12 C13 C14 107.5(2) . . ?
C12 C13 H13 126.3 . . ?
C52 C47 C45 120.8(3) . . ?
C52 C47 C48 118.5(3) . . ?
C48 C47 C45 120.6(3) . . ?
C46 C42 C37 122.7(3) . . ?
C46 C42 C41 117.9(3) . . ?
C41 C42 C37 119.4(2) . . ?
C46 C45 C47 120.4(3) . . ?
C46 C45 C44 119.1(3) . . ?
C44 C45 C47 120.4(3) . . ?
C21 C26 C27 123.8(2) . . ?
C25 C26 C21 117.4(3) . . ?
C25 C26 C27 118.8(2) . . ?
C42 C46 H46 119.1 . . ?
C45 C46 C42 121.7(3) . . ?
C45 C46 H46 119.1 . . ?
C58 C53 C50 122.8(2) . . ?
C54 C53 C58 119.0(2) . . ?
C54 C53 C50 118.2(2) . . ?
C19 C18 H18 126.8 . . ?
C17 C18 C19 106.4(2) . . ?
C17 C18 H18 126.8 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 C57 120.0(2) . . ?
C55 C56 H56 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.1(3) . . ?
C23 C22 H22 119.4 . . ?
C42 C41 C40 119.4(3) . . ?
C43 C41 C42 119.4(3) . . ?
C43 C41 C40 121.2(3) . . ?
S1 C59 H59A 109.5 . . ?
S1 C59 H59B 109.5 . . ?
S1 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C32 C31 H31 119.4 . . ?
C32 C31 C30 121.1(3) . . ?
C30 C31 H31 119.4 . . ?
C53 C54 H54 119.3 . . ?
C55 C54 C53 121.3(3) . . ?
C55 C54 H54 119.3 . . ?
C37 C38 H38 118.9 . . ?
C33 C38 C37 122.2(3) . . ?
C33 C38 H38 118.9 . . ?
C41 C40 H40 119.3 . . ?
C39 C40 C41 121.3(3) . . ?
C39 C40 H40 119.3 . . ?
C51 C50 C53 120.3(2) . . ?
C51 C50 C49 118.4(2) . . ?
C49 C50 C53 121.3(3) . . ?
C32 C27 C26 122.5(3) . . ?
C28 C27 C32 117.0(3) . . ?
C28 C27 C26 120.5(3) . . ?
S1 C60 H60A 109.5 . . ?
S1 C60 H60B 109.5 . . ?
S1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C11 C12 H12 126.2 . . ?
C13 C12 C11 107.5(2) . . ?
C13 C12 H12 126.2 . . ?
S2 C61 H61A 109.5 . . ?
S2 C61 H61B 109.5 . . ?
S2 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C41 C43 H43 119.3 . . ?
C44 C43 C41 121.4(3) . . ?
C44 C43 H43 119.3 . . ?
C35 C34 H34 119.6 . . ?
C35 C34 C33 120.7(3) . . ?
C33 C34 H34 119.6 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.7(3) . . ?
C36 C35 H35 119.2 . . ?
C40 C39 H39 119.2 . . ?
C40 C39 C36 121.6(3) . . ?
C36 C39 H39 119.2 . . ?
C50 C51 H51 119.5 . . ?
C50 C51 C52 120.9(3) . . ?
C52 C51 H51 119.5 . . ?
C56 C55 C54 119.7(2) . . ?
C56 C55 H55 120.1 . . ?
C54 C55 H55 120.1 . . ?
C47 C52 C51 120.8(3) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C37 C36 C39 119.5(3) . . ?
C35 C36 C37 118.7(3) . . ?
C35 C36 C39 121.8(3) . . ?
C50 C49 H49 119.7 . . ?
C48 C49 C50 120.7(3) . . ?
C48 C49 H49 119.7 . . ?
S2 C62 H62A 109.5 . . ?
S2 C62 H62B 109.5 . . ?
S2 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C31 C30 C33 122.1(3) . . ?
C29 C30 C31 117.4(3) . . ?
C29 C30 C33 120.4(3) . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 121.9(3) . . ?
C24 C25 H25 119.0 . . ?
C47 C48 H48 119.7 . . ?
C49 C48 C47 120.7(3) . . ?
C49 C48 H48 119.7 . . ?
C38 C33 C34 118.3(3) . . ?
C38 C33 C30 120.2(2) . . ?
C34 C33 C30 121.4(3) . . ?
C45 C44 H44 119.9 . . ?
C43 C44 C45 120.3(3) . . ?
C43 C44 H44 119.9 . . ?
C25 C24 H24 120.0 . . ?
C25 C24 C23 120.0(3) . . ?
C23 C24 H24 120.0 . . ?
C30 C29 H29 119.3 . . ?
C30 C29 C28 121.4(3) . . ?
C28 C29 H29 119.3 . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.3(3) . . ?
C24 C23 H23 120.4 . . ?
O3 S4 C66 108.2(5) . . ?
O3 S4 C63 105.9(5) . . ?
C63 S4 C66 94.9(5) . . ?
O4 S3 C64 104.2(6) . . ?
O4 S3 C65 104.3(6) . . ?
C65 S3 C64 98.4(6) . . ?
S3 C64 H64A 109.5 . . ?
S3 C64 H64B 109.5 . . ?
S3 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
S4 C66 H66A 109.5 . . ?
S4 C66 H66B 109.5 . . ?
S4 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
S3 C65 H65A 109.5 . . ?
S3 C65 H65B 109.5 . . ?
S3 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
S4 C63 H63A 109.5 . . ?
S4 C63 H63B 109.5 . . ?
S4 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 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 2.2997(6) . ?
Ru1 S1 2.3313(6) . ?
Ru1 N4 2.048(2) . ?
Ru1 N1 2.059(2) . ?
Ru1 N2 2.052(2) . ?
Ru1 N3 2.047(2) . ?
S2 O2 1.4801(18) . ?
S2 C61 1.788(2) . ?
S2 C62 1.773(3) . ?
S1 O1 1.4736(19) . ?
S1 C59 1.791(3) . ?
S1 C60 1.799(3) . ?
N4 C9 1.379(3) . ?
N4 C6 1.383(3) . ?
N1 C1 1.374(3) . ?
N1 C4 1.380(3) . ?
N2 C16 1.377(3) . ?
N2 C19 1.374(3) . ?
N3 C11 1.371(3) . ?
N3 C14 1.381(3) . ?
C9 C8 1.444(3) . ?
C9 C10 1.392(3) . ?
C15 C21 1.512(3) . ?
C15 C16 1.397(4) . ?
C15 C14 1.400(4) . ?
C1 C20 1.393(4) . ?
C1 C2 1.439(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.352(4) . ?
C6 C5 1.399(4) . ?
C6 C7 1.441(4) . ?
C4 C5 1.395(4) . ?
C4 C3 1.445(4) . ?
C21 C26 1.412(4) . ?
C21 C22 1.386(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C20 H20 0.9500 . ?
C20 C19 1.396(3) . ?
C16 C17 1.439(4) . ?
C58 C57 1.396(4) . ?
C58 C5 1.509(3) . ?
C58 C53 1.399(4) . ?
C19 C18 1.440(4) . ?
C57 H57 0.9500 . ?
C57 C56 1.395(4) . ?
C11 C12 1.437(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.351(4) . ?
C32 H32 0.9500 . ?
C32 C31 1.387(4) . ?
C32 C27 1.400(4) . ?
C37 C42 1.460(4) . ?
C37 C38 1.406(4) . ?
C37 C36 1.424(4) . ?
C7 H7 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.346(4) . ?
C3 H3 0.9500 . ?
C14 C13 1.437(4) . ?
C13 H13 0.9500 . ?
C13 C12 1.354(4) . ?
C47 C45 1.488(4) . ?
C47 C52 1.384(4) . ?
C47 C48 1.394(4) . ?
C42 C46 1.414(4) . ?
C42 C41 1.414(4) . ?
C45 C46 1.384(4) . ?
C45 C44 1.402(4) . ?
C26 C27 1.487(4) . ?
C26 C25 1.406(4) . ?
C46 H46 0.9500 . ?
C53 C54 1.395(4) . ?
C53 C50 1.500(3) . ?
C18 H18 0.9500 . ?
C56 H56 0.9500 . ?
C56 C55 1.375(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(4) . ?
C41 C40 1.436(4) . ?
C41 C43 1.402(5) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C31 H31 0.9500 . ?
C31 C30 1.396(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(4) . ?
C38 H38 0.9500 . ?
C38 C33 1.385(4) . ?
C40 H40 0.9500 . ?
C40 C39 1.342(5) . ?
C50 C51 1.384(4) . ?
C50 C49 1.395(4) . ?
C27 C28 1.388(4) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C12 H12 0.9500 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C43 H43 0.9500 . ?
C43 C44 1.366(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.356(5) . ?
C34 C33 1.415(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.410(5) . ?
C39 H39 0.9500 . ?
C39 C36 1.428(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.396(4) . ?
C55 H55 0.9500 . ?
C52 H52 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.394(4) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C30 C33 1.485(5) . ?
C30 C29 1.384(5) . ?
C25 H25 0.9500 . ?
C25 C24 1.372(5) . ?
C48 H48 0.9500 . ?
C44 H44 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(5) . ?
C28 H28 0.9500 . ?
C23 H23 0.9500 . ?
S4 O3 1.508(6) . ?
S4 C66 1.876(10) . ?
S4 C63 1.812(10) . ?
S3 O4 1.483(7) . ?
S3 C64 1.893(11) . ?
S3 C65 1.754(12) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 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
Ru1 N4 C9 C8 178.30(15) . . . . ?
Ru1 N4 C9 C10 1.5(3) . . . . ?
Ru1 N4 C6 C5 1.9(3) . . . . ?
Ru1 N4 C6 C7 -177.94(15) . . . . ?
Ru1 N1 C1 C20 -1.8(3) . . . . ?
Ru1 N1 C1 C2 177.22(16) . . . . ?
Ru1 N1 C4 C5 1.7(4) . . . . ?
Ru1 N1 C4 C3 -176.80(15) . . . . ?
Ru1 N2 C16 C15 -6.1(4) . . . . ?
Ru1 N2 C16 C17 176.04(16) . . . . ?
Ru1 N2 C19 C20 3.2(3) . . . . ?
Ru1 N2 C19 C18 -175.95(16) . . . . ?
Ru1 N3 C11 C10 2.0(4) . . . . ?
Ru1 N3 C11 C12 -175.77(17) . . . . ?
Ru1 N3 C14 C15 -5.0(4) . . . . ?
Ru1 N3 C14 C13 175.35(16) . . . . ?
N4 C9 C8 C7 -0.7(3) . . . . ?
N4 C9 C10 C11 -0.5(4) . . . . ?
N4 C6 C5 C4 2.8(4) . . . . ?
N4 C6 C5 C58 -179.1(2) . . . . ?
N4 C6 C7 C8 -0.1(3) . . . . ?
N1 C1 C20 C19 -0.9(4) . . . . ?
N1 C1 C2 C3 -0.4(3) . . . . ?
N1 C4 C5 C6 -4.7(4) . . . . ?
N1 C4 C5 C58 177.2(2) . . . . ?
N1 C4 C3 C2 -0.6(3) . . . . ?
N2 C16 C17 C18 0.4(3) . . . . ?
N2 C19 C18 C17 -0.7(3) . . . . ?
N3 C11 C12 C13 0.3(3) . . . . ?
N3 C14 C13 C12 0.6(3) . . . . ?
C9 N4 C6 C5 179.5(2) . . . . ?
C9 N4 C6 C7 -0.3(3) . . . . ?
C9 C8 C7 C6 0.5(3) . . . . ?
C9 C10 C11 N3 -1.4(4) . . . . ?
C9 C10 C11 C12 176.1(3) . . . . ?
C15 C21 C26 C27 -11.6(4) . . . . ?
C15 C21 C26 C25 168.3(3) . . . . ?
C15 C21 C22 C23 -169.6(3) . . . . ?
C15 C16 C17 C18 -177.4(2) . . . . ?
C15 C14 C13 C12 -179.1(2) . . . . ?
C1 N1 C4 C5 178.8(2) . . . . ?
C1 N1 C4 C3 0.4(3) . . . . ?
C1 C20 C19 N2 0.2(4) . . . . ?
C1 C20 C19 C18 179.2(2) . . . . ?
C1 C2 C3 C4 0.6(3) . . . . ?
C8 C9 C10 C11 -176.9(2) . . . . ?
C6 N4 C9 C8 0.6(3) . . . . ?
C6 N4 C9 C10 -176.2(2) . . . . ?
C4 N1 C1 C20 -179.1(2) . . . . ?
C4 N1 C1 C2 0.0(3) . . . . ?
C21 C15 C16 N2 -174.1(2) . . . . ?
C21 C15 C16 C17 3.4(4) . . . . ?
C21 C15 C14 N3 179.9(2) . . . . ?
C21 C15 C14 C13 -0.5(4) . . . . ?
C21 C26 C27 C32 -45.4(4) . . . . ?
C21 C26 C27 C28 136.8(3) . . . . ?
C21 C26 C25 C24 2.0(4) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C10 C9 C8 C7 176.1(2) . . . . ?
C10 C11 C12 C13 -177.4(2) . . . . ?
C20 C1 C2 C3 178.7(2) . . . . ?
C20 C19 C18 C17 -179.9(2) . . . . ?
C16 N2 C19 C20 -179.9(2) . . . . ?
C16 N2 C19 C18 1.0(3) . . . . ?
C16 C15 C21 C26 96.6(3) . . . . ?
C16 C15 C21 C22 -89.5(3) . . . . ?
C16 C15 C14 N3 -2.9(4) . . . . ?
C16 C15 C14 C13 176.7(2) . . . . ?
C16 C17 C18 C19 0.2(3) . . . . ?
C58 C57 C56 C55 0.1(4) . . . . ?
C58 C53 C54 C55 -0.8(4) . . . . ?
C58 C53 C50 C51 -111.7(3) . . . . ?
C58 C53 C50 C49 68.9(4) . . . . ?
C19 N2 C16 C15 177.0(2) . . . . ?
C19 N2 C16 C17 -0.8(3) . . . . ?
C57 C58 C5 C6 -84.3(3) . . . . ?
C57 C58 C5 C4 93.9(3) . . . . ?
C57 C58 C53 C54 -0.7(4) . . . . ?
C57 C58 C53 C50 178.2(2) . . . . ?
C57 C56 C55 C54 -1.6(4) . . . . ?
C11 N3 C14 C15 179.3(2) . . . . ?
C11 N3 C14 C13 -0.4(3) . . . . ?
C5 C6 C7 C8 -179.9(2) . . . . ?
C5 C4 C3 C2 -179.1(2) . . . . ?
C5 C58 C57 C56 -179.0(2) . . . . ?
C5 C58 C53 C54 179.3(2) . . . . ?
C5 C58 C53 C50 -1.8(4) . . . . ?
C32 C31 C30 C33 -174.2(3) . . . . ?
C32 C31 C30 C29 2.4(4) . . . . ?
C32 C27 C28 C29 3.3(4) . . . . ?
C37 C42 C46 C45 173.5(3) . . . . ?
C37 C42 C41 C40 2.5(4) . . . . ?
C37 C42 C41 C43 -176.0(3) . . . . ?
C37 C38 C33 C34 -3.5(5) . . . . ?
C37 C38 C33 C30 173.1(3) . . . . ?
C7 C6 C5 C4 -177.4(2) . . . . ?
C7 C6 C5 C58 0.7(4) . . . . ?
C2 C1 C20 C19 -179.8(2) . . . . ?
C3 C4 C5 C6 173.5(2) . . . . ?
C3 C4 C5 C58 -4.6(4) . . . . ?
C14 N3 C11 C10 177.8(2) . . . . ?
C14 N3 C11 C12 0.0(3) . . . . ?
C14 C15 C21 C26 -86.0(3) . . . . ?
C14 C15 C21 C22 87.8(3) . . . . ?
C14 C15 C16 N2 8.8(4) . . . . ?
C14 C15 C16 C17 -173.7(2) . . . . ?
C14 C13 C12 C11 -0.6(3) . . . . ?
C47 C45 C46 C42 -176.3(3) . . . . ?
C47 C45 C44 C43 -179.9(3) . . . . ?
C42 C37 C38 C33 -173.0(3) . . . . ?
C42 C37 C36 C35 176.0(3) . . . . ?
C42 C37 C36 C39 -2.8(4) . . . . ?
C42 C41 C40 C39 -3.7(5) . . . . ?
C42 C41 C43 C44 1.9(5) . . . . ?
C45 C47 C52 C51 -176.5(3) . . . . ?
C45 C47 C48 C49 177.5(3) . . . . ?
C26 C21 C22 C23 4.3(4) . . . . ?
C26 C27 C28 C29 -178.8(3) . . . . ?
C26 C25 C24 C23 2.5(5) . . . . ?
C46 C42 C41 C40 -179.6(3) . . . . ?
C46 C42 C41 C43 1.8(4) . . . . ?
C46 C45 C44 C43 0.9(5) . . . . ?
C53 C58 C57 C56 1.1(4) . . . . ?
C53 C58 C5 C6 95.6(3) . . . . ?
C53 C58 C5 C4 -86.1(3) . . . . ?
C53 C54 C55 C56 2.0(4) . . . . ?
C53 C50 C51 C52 -179.3(3) . . . . ?
C53 C50 C49 C48 -179.6(3) . . . . ?
C22 C21 C26 C27 174.8(2) . . . . ?
C22 C21 C26 C25 -5.4(4) . . . . ?
C41 C42 C46 C45 -4.2(5) . . . . ?
C41 C40 C39 C36 1.6(5) . . . . ?
C41 C43 C44 C45 -3.3(5) . . . . ?
C31 C32 C27 C26 178.4(2) . . . . ?
C31 C32 C27 C28 -3.7(4) . . . . ?
C31 C30 C33 C38 46.9(4) . . . . ?
C31 C30 C33 C34 -136.5(3) . . . . ?
C31 C30 C29 C28 -2.9(5) . . . . ?
C54 C53 C50 C51 67.2(4) . . . . ?
C54 C53 C50 C49 -112.2(3) . . . . ?
C38 C37 C42 C46 -0.5(5) . . . . ?
C38 C37 C42 C41 177.2(3) . . . . ?
C38 C37 C36 C35 -0.7(4) . . . . ?
C38 C37 C36 C39 -179.5(3) . . . . ?
C40 C41 C43 C44 -176.6(3) . . . . ?
C40 C39 C36 C37 1.7(5) . . . . ?
C40 C39 C36 C35 -177.0(3) . . . . ?
C50 C53 C54 C55 -179.7(3) . . . . ?
C50 C51 C52 C47 -1.1(5) . . . . ?
C50 C49 C48 C47 -1.0(5) . . . . ?
C27 C32 C31 C30 0.9(4) . . . . ?
C27 C26 C25 C24 -178.1(3) . . . . ?
C43 C41 C40 C39 174.8(3) . . . . ?
C34 C35 C36 C37 -2.3(5) . . . . ?
C34 C35 C36 C39 176.5(3) . . . . ?
C35 C34 C33 C38 0.5(5) . . . . ?
C35 C34 C33 C30 -176.2(3) . . . . ?
C51 C50 C49 C48 0.9(4) . . . . ?
C52 C47 C45 C46 122.3(3) . . . . ?
C52 C47 C45 C44 -56.9(4) . . . . ?
C52 C47 C48 C49 0.1(5) . . . . ?
C36 C37 C42 C46 -177.1(3) . . . . ?
C36 C37 C42 C41 0.7(4) . . . . ?
C36 C37 C38 C33 3.6(5) . . . . ?
C49 C50 C51 C52 0.1(4) . . . . ?
C30 C29 C28 C27 0.0(5) . . . . ?
C25 C26 C27 C32 134.7(3) . . . . ?
C25 C26 C27 C28 -43.1(4) . . . . ?
C25 C24 C23 C22 -3.7(5) . . . . ?
C48 C47 C45 C46 -55.1(4) . . . . ?
C48 C47 C45 C44 125.7(4) . . . . ?
C48 C47 C52 C51 0.9(5) . . . . ?
C33 C34 C35 C36 2.4(5) . . . . ?
C33 C30 C29 C28 173.8(3) . . . . ?
C44 C45 C46 C42 2.9(5) . . . . ?
C29 C30 C33 C38 -129.6(3) . . . . ?
C29 C30 C33 C34 47.0(5) . . . . ?
