#------------------------------------------------------------------------------
#$Date: 2024-12-06 17:23:13 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296303 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/39/7133923.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_7133923
loop_
_publ_author_name
'Yoneda, Akira'
'Watanabe, Taito'
'Kosugi, Kento'
'Takahara, Teppei'
'Kusaka, Shinpei'
'Matsuda, Ryotaro'
'Saga, Yutaka'
'Kambe, Tetsuya'
'Kondo, Mio'
'Masaoka, Shigeyuki'
_publ_section_title
;
 Development of a Ru-porphyrin-based supramolecular framework catalyst for
 styrene epoxidation.
;
_journal_issue                   94
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              13939
_journal_page_last               13942
_journal_paper_doi               10.1039/d4cc03868a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C125 H92 N4 O2 Ru'
_chemical_formula_sum            'C125 H92 N4 O2 Ru'
_chemical_formula_weight         1783.09
_chemical_name_systematic
aquacarbonyl(5,10,15,20-tetrakis(4-(7-tert-butyl)-pyrene-2-yl)phenyl)porphyrinato)ruthenium(II)
_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     iterative
_audit_block_doi                 10.5517/ccdc.csd.cc2kh6s2
_audit_creation_date             2024-10-21
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2024-10-21 deposited with the CCDC.	2024-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.717(5)
_cell_angle_beta                 94.736(5)
_cell_angle_gamma                95.806(5)
_cell_formula_units_Z            1
_cell_length_a                   7.8860(6)
_cell_length_b                   16.7298(10)
_cell_length_c                   19.9827(10)
_cell_measurement_reflns_used    4599
_cell_measurement_temperature    122.8(6)
_cell_measurement_theta_max      24.4620
_cell_measurement_theta_min      2.0490
_cell_volume                     2398.0(3)
_computing_cell_refinement       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.3 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      8.00  37.00   0.50  230.00    --   10.88-107.00 -49.00   58
  2  ω    -55.00  -1.00   0.50  230.00    --  -12.67 107.00  48.00  108
  3  ω    -16.00  50.00   0.50  230.00    --   10.88 -99.00 150.00  132
  4  ω     -2.00  84.00   0.50  230.00    --   10.88  38.00 120.00  172
  5  ω    -63.00  40.00   0.50  230.00    --   10.88 -77.00-120.00  206
  6  ω     -6.00  80.00   0.50  230.00    --   10.88  57.00   0.00  172
  7  ω    -73.00 -46.00   0.50  230.00    --  -12.67-178.00-120.00   54
  8  ω    -72.00 -47.00   0.50  230.00    --  -12.67-178.00 -30.00   50
  9  ω    -87.00 -62.00   0.50  230.00    --  -12.67-178.00-150.00   50
 10  ω     -7.00  27.00   0.50  230.00    --  -12.67 -99.00 -60.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1580
_diffrn_reflns_av_unetI/netI     0.1864
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            26546
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.053
_diffrn_reflns_theta_max         25.053
_diffrn_reflns_theta_min         2.050
_exptl_absorpt_coefficient_mu    0.220
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.825
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.235
_exptl_crystal_description       needle
_exptl_crystal_F_000             930
_exptl_crystal_recrystallization_method
'slow evaporation of chloroform and MeCN solution, then dry'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.785
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         8493
_refine_ls_number_restraints     25
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1569
_refine_ls_R_factor_gt           0.0638
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0477P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4424
_reflns_number_total             8493
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03868a2.cif
_cod_data_source_block           rubppycoh2o
_cod_depositor_comments
'Adding full bibliography for 7133922--7133923.cif.'
_cod_database_code               7133923
_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   0.993
_shelx_estimated_absorpt_t_min   0.968
_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
 C35B-C37B
 2.228 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C34: within 2A with sigma of 1.6 and sigma for terminal atoms of 3.2 within 2A
C34 \\sim C36B: within 2A with sigma of 1.6 and sigma for terminal atoms of 3.2
within 2A
C34 \\sim C35B: within 2A with sigma of 1.6 and sigma for terminal atoms of 3.2
within 2A
C34 \\sim C37B: within 2A with sigma of 1.6 and sigma for terminal atoms of 3.2
within 2A
Uanis(C34) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Ru1) = Uanis(O2)
Uanis(C34) = Uanis(C36B) = Uanis(C37B)
Uanis(C36A) = Uanis(C35A) = Uanis(C37A)
Uanis(C34) = Uanis(C36B) = Uanis(C37B) = Uanis(C35B)
Uanis(C1) = Uanis(O1)
4. Others
 Fixed Sof: O1(0.5) O2(0.5) C1(0.5) C35A(0.75) H1A(0.75) H1C(0.75) H1B(0.75)
 C35B(0.25) H3C(0.25) H3B(0.25) H3A(0.25) C36B(0.25) H5B(0.25) H5A(0.25)
 H5C(0.25) C36A(0.75) H20A(0.75) H20C(0.75) H20B(0.75) C37B(0.25) H11A(0.25)
 H11B(0.25) H11C(0.25) C37A(0.75) H12A(0.75) H12B(0.75) H12C(0.75)
5.a Aromatic/amide H refined with riding coordinates:
 C3(H01E), C4(H01B), C8(H00G), C9(H00B), C13(H01D), C14(H00M), C16(H00P),
 C17(H01A), C19(H017), C23(H00S), C24(H01G), C25(H01H), C29(H01J), C30(H01K),
 C31(H01T), C33(H01S), C39(H00W), C40(H012), C42(H00Y), C43(H015), C45(H014),
 C49(H016), C50(H010), C51(H00X), C55(H009), C56(H00F), C57(H01C), C59(H018)
5.b Idealised Me refined as rotating group:
 C35A(H1A,H1C,H1B), C35B(H3C,H3B,H3A), C36B(H5B,H5A,H5C), C36A(H20A,H20C,H20B),
  C37B(H11A,H11B,H11C), C37A(H12A,H12B,H12C), C61(H01O,H01M,H01N), C62(H01Q,
 H01P,H01R), C63(H01L,H01F,H01I)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.500000 0.500000 0.000000 0.0342(2) Uani 1 2 d S . P . .
O1 O 0.7222(9) 0.6460(5) 0.1288(4) 0.0476(17) Uani 0.5 1 d . . P A 1
O2 O 0.6835(9) 0.5949(8) 0.0852(6) 0.0342(2) Uani 0.5 1 d . . P B 2
N1 N 0.6866(5) 0.4261(2) -0.04290(19) 0.0300(9) Uani 1 1 d . . . . .
N2 N 0.4538(5) 0.4295(2) 0.06279(18) 0.0289(9) Uani 1 1 d . . . . .
C1 C 0.6352(16) 0.5883(11) 0.0775(10) 0.0476(17) Uani 0.5 1 d . . P A 1
C2 C 0.7771(6) 0.4307(3) -0.0972(2) 0.0316(11) Uani 1 1 d . . . . .
C3 C 0.8794(6) 0.3602(3) -0.1197(2) 0.0380(12) Uani 1 1 d . . . . .
H01E H 0.953611 0.348713 -0.156374 0.046 Uiso 1 1 calc R U . . .
C4 C 0.8493(6) 0.3137(3) -0.0785(2) 0.0400(13) Uani 1 1 d . . . . .
H01B H 0.898583 0.263306 -0.080829 0.048 Uiso 1 1 calc R U . . .
C5 C 0.7281(6) 0.3550(3) -0.0302(2) 0.0333(12) Uani 1 1 d . . . . .
C6 C 0.6611(6) 0.3242(3) 0.0199(2) 0.0312(11) Uani 1 1 d . . . . .
C7 C 0.5323(6) 0.3596(3) 0.0627(2) 0.0270(11) Uani 1 1 d . . . . .
C8 C 0.4666(6) 0.3304(3) 0.1159(2) 0.0312(11) Uani 1 1 d . . . . .
H00G H 0.500687 0.283976 0.127552 0.037 Uiso 1 1 calc R U . . .
C9 C 0.3484(6) 0.3809(3) 0.1459(2) 0.0320(11) Uani 1 1 d . . . . .
H00B H 0.282587 0.376061 0.182286 0.038 Uiso 1 1 calc R U . . .
C10 C 0.3394(6) 0.4437(3) 0.1131(2) 0.0287(11) Uani 1 1 d . . . . .
C11 C 0.2311(6) 0.5078(3) 0.1296(2) 0.0315(11) Uani 1 1 d . . . . .
C12 C 0.7392(6) 0.2513(3) 0.0304(2) 0.0304(11) Uani 1 1 d . . . . .
C13 C 0.9123(6) 0.2649(3) 0.0560(2) 0.0357(12) Uani 1 1 d . . . . .
H01D H 0.980269 0.318588 0.063453 0.043 Uiso 1 1 calc R U . . .
C14 C 0.9883(6) 0.2012(3) 0.0709(2) 0.0338(12) Uani 1 1 d . . . . .
H00M H 1.107422 0.212335 0.088664 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8939(6) 0.1217(3) 0.0603(2) 0.0302(11) Uani 1 1 d . . . . .
C16 C 0.7209(6) 0.1068(3) 0.0313(2) 0.0331(12) Uani 1 1 d . . . . .
H00P H 0.653995 0.052084 0.021543 0.040 Uiso 1 1 calc R U . . .
C17 C 0.6453(6) 0.1702(3) 0.0166(2) 0.0347(12) Uani 1 1 d . . . . .
H01A H 0.527370 0.158311 -0.003209 0.042 Uiso 1 1 calc R U . . .
C18 C 0.9754(6) 0.0609(3) 0.0868(2) 0.0318(11) Uani 1 1 d . . . . .
C19 C 1.1541(6) 0.0704(3) 0.1030(2) 0.0343(12) Uani 1 1 d . . . . .
H017 H 1.223984 0.108356 0.087924 0.041 Uiso 1 1 calc R U . . .
C20 C 1.2337(6) 0.0260(3) 0.1406(2) 0.0313(11) Uani 1 1 d . . . . .
C21 C 1.1303(6) -0.0324(3) 0.1614(2) 0.0314(11) Uani 1 1 d . . . . .
C22 C 0.9499(6) -0.0493(3) 0.1396(2) 0.0328(12) Uani 1 1 d . . . . .
C23 C 0.8781(6) -0.0027(3) 0.1028(2) 0.0344(12) Uani 1 1 d . . . . .
H00S H 0.757525 -0.014516 0.087842 0.041 Uiso 1 1 calc R U . . .
C24 C 1.4153(6) 0.0399(3) 0.1600(3) 0.0384(12) Uani 1 1 d . . . . .
H01G H 1.485898 0.076299 0.143605 0.046 Uiso 1 1 calc R U . . .
C25 C 1.4887(7) 0.0015(3) 0.2017(3) 0.0416(13) Uani 1 1 d . . . . .
H01H H 1.610105 0.011729 0.214096 0.050 Uiso 1 1 calc R U . . .
C26 C 1.3882(7) -0.0532(3) 0.2271(3) 0.0388(12) Uani 1 1 d . . . . .
C27 C 1.2087(7) -0.0716(3) 0.2058(2) 0.0359(12) Uani 1 1 d . . . . .
C28 C 1.1065(7) -0.1266(3) 0.2301(3) 0.0370(12) Uani 1 1 d . . . . .
C29 C 0.9260(7) -0.1471(3) 0.2035(3) 0.0437(13) Uani 1 1 d . . . . .
H01J H 0.856471 -0.187036 0.216719 0.052 Uiso 1 1 calc R U . . .
C30 C 0.8515(7) -0.1113(3) 0.1603(3) 0.0405(13) Uani 1 1 d . . . . .
H01K H 0.731868 -0.127464 0.143302 0.049 Uiso 1 1 calc R U . . .
C31 C 1.4591(7) -0.0891(3) 0.2740(3) 0.0520(15) Uani 1 1 d . . . . .
H01T H 1.579964 -0.077222 0.288352 0.062 Uiso 1 1 calc R U . . .
C32 C 1.3607(8) -0.1412(3) 0.3004(3) 0.0517(15) Uani 1 1 d . . . . .
C33 C 1.1855(8) -0.1590(3) 0.2770(3) 0.0518(15) Uani 1 1 d . . . . .
H01S H 1.116102 -0.195271 0.293863 0.062 Uiso 1 1 calc R U . . .
C34 C 1.4472(9) -0.1799(4) 0.3498(3) 0.0699(18) Uani 1 1 d . U . . .
C35A C 1.5760(13) -0.1100(7) 0.4089(6) 0.092(2) Uani 0.75 1 d . . P C 1
H1A H 1.666320 -0.088932 0.386299 0.137 Uiso 0.75 1 calc R U P C 1
H1C H 1.627440 -0.134616 0.441616 0.137 Uiso 0.75 1 calc R U P C 1
H1B H 1.517603 -0.061106 0.437002 0.137 Uiso 0.75 1 calc R U P C 1
C35B C 1.652(4) -0.1317(15) 0.3857(15) 0.0699(18) Uani 0.25 1 d D U P C 2
H3C H 1.655531 -0.068149 0.409478 0.105 Uiso 0.25 1 calc R U P C 2
H3B H 1.725471 -0.145416 0.346508 0.105 Uiso 0.25 1 calc R U P C 2
H3A H 1.694732 -0.153817 0.421836 0.105 Uiso 0.25 1 calc R U P C 2
C36B C 1.357(5) -0.202(3) 0.397(3) 0.0699(18) Uani 0.25 1 d . U P C 2
H5B H 1.411867 -0.245421 0.409405 0.105 Uiso 0.25 1 calc R U P C 2
H5A H 1.238950 -0.227839 0.372888 0.105 Uiso 0.25 1 calc R U P C 2
H5C H 1.354417 -0.150136 0.441008 0.105 Uiso 0.25 1 calc R U P C 2
C36A C 1.3094(15) -0.2115(13) 0.3913(11) 0.092(2) Uani 0.75 1 d . . P C 1
H20A H 1.244215 -0.163828 0.415396 0.137 Uiso 0.75 1 calc R U P C 1
H20C H 1.368340 -0.228115 0.428055 0.137 Uiso 0.75 1 calc R U P C 1
H20B H 1.230652 -0.262128 0.355976 0.137 Uiso 0.75 1 calc R U P C 1
C37B C 1.527(6) -0.2552(19) 0.3184(15) 0.0699(18) Uani 0.25 1 d D U P C 2
H11A H 1.445476 -0.301165 0.279716 0.105 Uiso 0.25 1 calc R U P C 2
H11B H 1.563111 -0.276066 0.356140 0.105 Uiso 0.25 1 calc R U P C 2
H11C H 1.627778 -0.240678 0.297431 0.105 Uiso 0.25 1 calc R U P C 2
C37A C 1.5207(19) -0.2636(8) 0.2940(6) 0.092(2) Uani 0.75 1 d . . P C 1
H12A H 1.425739 -0.304007 0.258490 0.137 Uiso 0.75 1 calc R U P C 1
H12B H 1.575893 -0.293597 0.321512 0.137 Uiso 0.75 1 calc R U P C 1
H12C H 1.605095 -0.244110 0.268119 0.137 Uiso 0.75 1 calc R U P C 1
C38 C 0.1182(6) 0.5159(3) 0.1871(2) 0.0298(11) Uani 1 1 d . . . . .
C39 C 0.1867(6) 0.5463(3) 0.2604(2) 0.0350(12) Uani 1 1 d . . . . .
H00W H 0.307741 0.554040 0.273157 0.042 Uiso 1 1 calc R U . . .
C40 C 0.0810(6) 0.5657(3) 0.3154(2) 0.0343(12) Uani 1 1 d . . . . .
H012 H 0.131003 0.588414 0.365205 0.041 Uiso 1 1 calc R U . . .
C41 C -0.0972(6) 0.5522(3) 0.2983(3) 0.0352(12) Uani 1 1 d . . . . .
C42 C -0.1668(6) 0.5169(3) 0.2248(2) 0.0352(12) Uani 1 1 d . . . . .
H00Y H -0.288011 0.504330 0.211736 0.042 Uiso 1 1 calc R U . . .
C43 C -0.0603(6) 0.5001(3) 0.1706(2) 0.0356(12) Uani 1 1 d . . . . .
H015 H -0.110405 0.477124 0.120808 0.043 Uiso 1 1 calc R U . . .
C44 C -0.2083(6) 0.5778(3) 0.3576(2) 0.0342(12) Uani 1 1 d . . . . .
C45 C -0.1654(6) 0.6588(3) 0.4168(2) 0.0376(12) Uani 1 1 d . . . . .
H014 H -0.061920 0.695255 0.420004 0.045 Uiso 1 1 calc R U . . .
C46 C -0.2726(6) 0.6872(3) 0.4717(2) 0.0344(12) Uani 1 1 d . . . . .
C47 C -0.4244(6) 0.6312(3) 0.4673(2) 0.0285(11) Uani 1 1 d . . . . .
C48 C -0.4660(6) 0.5474(3) 0.4088(2) 0.0301(11) Uani 1 1 d . . . . .
C49 C -0.3577(6) 0.5239(3) 0.3541(2) 0.0319(11) Uani 1 1 d . . . . .
H016 H -0.387619 0.469377 0.313376 0.038 Uiso 1 1 calc R U . . .
C50 C -0.2372(6) 0.7716(3) 0.5318(3) 0.0383(12) Uani 1 1 d . . . . .
H010 H -0.136973 0.810331 0.535204 0.046 Uiso 1 1 calc R U . . .
C51 C -0.3430(7) 0.7968(3) 0.5833(3) 0.0413(13) Uani 1 1 d . . . . .
H00X H -0.315434 0.852981 0.622227 0.050 Uiso 1 1 calc R U . . .
C52 C -0.4958(6) 0.7414(3) 0.5811(2) 0.0352(12) Uani 1 1 d . . . . .
C53 C -0.5353(6) 0.6576(3) 0.5224(2) 0.0305(11) Uani 1 1 d . . . . .
C54 C -0.6828(6) 0.6009(3) 0.5201(2) 0.0289(11) Uani 1 1 d . . . . .
C55 C -0.7161(6) 0.5159(3) 0.4620(2) 0.0309(11) Uani 1 1 d . . . . .
H009 H -0.812445 0.476157 0.460746 0.037 Uiso 1 1 calc R U . . .
C56 C -0.6141(6) 0.4906(3) 0.4086(2) 0.0332(11) Uani 1 1 d . . . . .
H00F H -0.641327 0.433949 0.370294 0.040 Uiso 1 1 calc R U . . .
C57 C -0.6050(7) 0.7645(3) 0.6351(2) 0.0400(13) Uani 1 1 d . . . . .
H01C H -0.578375 0.820324 0.674569 0.048 Uiso 1 1 calc R U . . .
C58 C -0.7513(6) 0.7091(3) 0.6336(2) 0.0345(12) Uani 1 1 d . . . . .
C59 C -0.7874(6) 0.6276(3) 0.5758(2) 0.0342(12) Uani 1 1 d . . . . .
H018 H -0.885926 0.588778 0.573973 0.041 Uiso 1 1 calc R U . . .
C60 C -0.8601(6) 0.7378(3) 0.6969(3) 0.0412(13) Uani 1 1 d . . . . .
C61 C -0.9092(7) 0.8285(3) 0.7104(3) 0.0518(14) Uani 1 1 d . . . . .
H01O H -0.971159 0.827221 0.665323 0.078 Uiso 1 1 calc R U . . .
H01M H -0.804822 0.871589 0.725198 0.078 Uiso 1 1 calc R U . . .
H01N H -0.983068 0.844645 0.749261 0.078 Uiso 1 1 calc R U . . .
C62 C -1.0276(7) 0.6753(3) 0.6821(3) 0.0519(14) Uani 1 1 d . . . . .
H01Q H -1.095184 0.698567 0.722649 0.078 Uiso 1 1 calc R U . . .
H01P H -1.000959 0.617692 0.677901 0.078 Uiso 1 1 calc R U . . .
H01R H -1.094018 0.669544 0.636438 0.078 Uiso 1 1 calc R U . . .
C63 C -0.7524(7) 0.7398(3) 0.7648(3) 0.0530(15) Uani 1 1 d . . . . .
H01L H -0.645954 0.780775 0.775689 0.080 Uiso 1 1 calc R U . . .
H01F H -0.724416 0.681077 0.755773 0.080 Uiso 1 1 calc R U . . .
H01I H -0.817834 0.758857 0.806462 0.080 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
11 3 -9 0.0639
1 22 -3 0.0212
2 -22 1 0.0085
1 13 15 0.0229
-3 -20 20 0.0095
-1 -12 -16 0.0027
-11 7 -1 0.0836
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
O2 Ru1 O2 180.0 2_665 . ?
N1 Ru1 O2 91.5(3) . . ?
N1 Ru1 O2 88.5(3) 2_665 . ?
N1 Ru1 O2 91.5(3) 2_665 2_665 ?
N1 Ru1 O2 88.5(3) . 2_665 ?
N1 Ru1 N1 180.0 . 2_665 ?
N1 Ru1 N2 89.93(12) . . ?
N1 Ru1 N2 89.93(12) 2_665 2_665 ?
N1 Ru1 N2 90.07(12) 2_665 . ?
N1 Ru1 N2 90.07(12) . 2_665 ?
N2 Ru1 O2 88.4(3) 2_665 . ?
N2 Ru1 O2 88.4(3) . 2_665 ?
N2 Ru1 O2 91.6(3) . . ?
N2 Ru1 O2 91.6(3) 2_665 2_665 ?
N2 Ru1 N2 180.00(12) . 2_665 ?
C1 Ru1 O2 7.0(7) 2_665 2_665 ?
C1 Ru1 O2 173.0(7) . 2_665 ?
C1 Ru1 N1 98.5(5) . . ?
C1 Ru1 N1 81.5(5) . 2_665 ?
C1 Ru1 N1 98.5(5) 2_665 2_665 ?
C1 Ru1 N1 81.5(5) 2_665 . ?
C1 Ru1 N2 91.2(5) 2_665 2_665 ?
C1 Ru1 N2 88.8(5) . 2_665 ?
C1 Ru1 N2 88.8(5) 2_665 . ?
C1 Ru1 N2 91.2(5) . . ?
C1 Ru1 C1 180.0(11) . 2_665 ?
C2 N1 Ru1 126.2(2) . . ?
C2 N1 C5 106.7(3) . . ?
C5 N1 Ru1 126.5(3) . . ?
C7 N2 Ru1 126.5(3) . . ?
C10 N2 Ru1 126.4(3) . . ?
C10 N2 C7 107.1(3) . . ?
O1 C1 Ru1 179.2(13) . . ?
N1 C2 C3 109.8(3) . . ?
N1 C2 C11 126.1(4) . 2_665 ?
C11 C2 C3 124.0(4) 2_665 . ?
C2 C3 H01E 126.5 . . ?
C4 C3 C2 106.9(4) . . ?
C4 C3 H01E 126.5 . . ?
C3 C4 H01B 126.4 . . ?
C3 C4 C5 107.2(4) . . ?
C5 C4 H01B 126.4 . . ?
N1 C5 C4 109.4(4) . . ?
N1 C5 C6 126.2(4) . . ?
C6 C5 C4 124.3(4) . . ?
C5 C6 C7 124.7(4) . . ?
C5 C6 C12 116.9(4) . . ?
C7 C6 C12 118.3(3) . . ?
N2 C7 C6 125.8(4) . . ?
N2 C7 C8 108.9(3) . . ?
C6 C7 C8 125.2(4) . . ?
C7 C8 H00G 126.3 . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 H00G 126.3 . . ?
C8 C9 H00B 126.2 . . ?
C8 C9 C10 107.7(4) . . ?
C10 C9 H00B 126.2 . . ?
N2 C10 C9 108.8(4) . . ?
N2 C10 C11 125.8(4) . . ?
C11 C10 C9 125.3(4) . . ?
C2 C11 C38 115.9(4) 2_665 . ?
C10 C11 C2 125.1(4) . 2_665 ?
C10 C11 C38 119.0(4) . . ?
C13 C12 C6 118.8(4) . . ?
C13 C12 C17 117.9(4) . . ?
C17 C12 C6 123.2(4) . . ?
C12 C13 H01D 119.5 . . ?
C12 C13 C14 121.0(4) . . ?
C14 C13 H01D 119.5 . . ?
C13 C14 H00M 119.3 . . ?
C15 C14 C13 121.4(4) . . ?
C15 C14 H00M 119.3 . . ?
C14 C15 C16 117.3(4) . . ?
C14 C15 C18 119.1(4) . . ?
C16 C15 C18 123.3(4) . . ?
C15 C16 H00P 119.4 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H00P 119.4 . . ?
C12 C17 H01A 119.5 . . ?
C16 C17 C12 121.0(4) . . ?
C16 C17 H01A 119.5 . . ?
C19 C18 C15 120.8(4) . . ?
C19 C18 C23 116.9(4) . . ?
C23 C18 C15 122.1(4) . . ?
C18 C19 H017 118.8 . . ?
C18 C19 C20 122.4(4) . . ?
C20 C19 H017 118.8 . . ?
C19 C20 C21 118.9(4) . . ?
C19 C20 C24 121.6(4) . . ?
C21 C20 C24 119.4(4) . . ?
C20 C21 C22 119.7(4) . . ?
C20 C21 C27 119.3(4) . . ?
C22 C21 C27 120.9(4) . . ?
C21 C22 C30 117.4(4) . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 C30 124.0(4) . . ?
C18 C23 H00S 118.5 . . ?
C22 C23 C18 123.0(4) . . ?
C22 C23 H00S 118.5 . . ?
C20 C24 H01G 119.7 . . ?
C25 C24 C20 120.5(4) . . ?
C25 C24 H01G 119.7 . . ?
C24 C25 H01H 119.2 . . ?
C24 C25 C26 121.5(5) . . ?
C26 C25 H01H 119.2 . . ?
C27 C26 C25 119.1(4) . . ?
C31 C26 C25 122.7(5) . . ?
C31 C26 C27 118.2(5) . . ?
C26 C27 C21 119.9(4) . . ?
C26 C27 C28 119.9(4) . . ?
C28 C27 C21 120.2(4) . . ?
C27 C28 C29 117.6(4) . . ?
C33 C28 C27 118.6(5) . . ?
C33 C28 C29 123.7(5) . . ?
C28 C29 H01J 118.9 . . ?
C30 C29 C28 122.2(5) . . ?
C30 C29 H01J 118.9 . . ?
C22 C30 H01K 119.4 . . ?
C29 C30 C22 121.3(5) . . ?
C29 C30 H01K 119.4 . . ?
C26 C31 H01T 118.5 . . ?
C32 C31 C26 122.9(5) . . ?
C32 C31 H01T 118.5 . . ?
C31 C32 C34 120.1(5) . . ?
C33 C32 C31 117.1(4) . . ?
C33 C32 C34 122.8(5) . . ?
C28 C33 H01S 118.4 . . ?
C32 C33 C28 123.2(5) . . ?
C32 C33 H01S 118.4 . . ?
C32 C34 C35B 113.7(9) . . ?
C32 C34 C36A 110.2(6) . . ?
C32 C34 C37A 104.2(5) . . ?
C35A C34 C32 109.9(5) . . ?
C35A C34 C36A 105.9(8) . . ?
C35A C34 C37A 117.1(8) . . ?
C36B C34 C32 120.1(18) . . ?
C36B C34 C35B 114.0(19) . . ?
C36B C34 C37B 101(3) . . ?
C36A C34 C37A 109.5(10) . . ?
C37B C34 C32 119.5(11) . . ?
C37B C34 C35B 82.9(17) . . ?
C34 C35A H1A 109.5 . . ?
C34 C35A H1C 109.5 . . ?
C34 C35A H1B 109.5 . . ?
H1A C35A H1C 109.5 . . ?
H1A C35A H1B 109.5 . . ?
H1C C35A H1B 109.5 . . ?
C34 C35B H3C 109.5 . . ?
C34 C35B H3B 109.5 . . ?
C34 C35B H3A 109.5 . . ?
H3C C35B H3B 109.5 . . ?
H3C C35B H3A 109.5 . . ?
H3B C35B H3A 109.5 . . ?
C34 C36B H5B 109.5 . . ?
C34 C36B H5A 109.5 . . ?
C34 C36B H5C 109.5 . . ?
H5B C36B H5A 109.5 . . ?
H5B C36B H5C 109.5 . . ?
H5A C36B H5C 109.5 . . ?
C34 C36A H20A 109.5 . . ?
C34 C36A H20C 109.5 . . ?
C34 C36A H20B 109.5 . . ?
H20A C36A H20C 109.5 . . ?
H20A C36A H20B 109.5 . . ?
H20C C36A H20B 109.5 . . ?
C34 C37B H11A 109.5 . . ?
C34 C37B H11B 109.5 . . ?
C34 C37B H11C 109.5 . . ?
H11A C37B H11B 109.5 . . ?
H11A C37B H11C 109.5 . . ?
H11B C37B H11C 109.5 . . ?
C34 C37A H12A 109.5 . . ?
C34 C37A H12B 109.5 . . ?
C34 C37A H12C 109.5 . . ?
H12A C37A H12B 109.5 . . ?
H12A C37A H12C 109.5 . . ?
H12B C37A H12C 109.5 . . ?
C39 C38 C11 121.0(4) . . ?
C39 C38 C43 117.4(4) . . ?
C43 C38 C11 121.4(4) . . ?
C38 C39 H00W 119.4 . . ?
C38 C39 C40 121.2(4) . . ?
C40 C39 H00W 119.4 . . ?
C39 C40 H012 119.6 . . ?
C41 C40 C39 120.8(4) . . ?
C41 C40 H012 119.6 . . ?
C40 C41 C44 120.3(4) . . ?
C42 C41 C40 118.2(4) . . ?
C42 C41 C44 121.5(4) . . ?
C41 C42 H00Y 119.8 . . ?
C43 C42 C41 120.5(4) . . ?
C43 C42 H00Y 119.8 . . ?
C38 C43 H015 119.1 . . ?
C42 C43 C38 121.8(4) . . ?
C42 C43 H015 119.1 . . ?
C45 C44 C41 119.7(4) . . ?
C49 C44 C41 121.2(4) . . ?
C49 C44 C45 119.1(4) . . ?
C44 C45 H014 119.4 . . ?
C44 C45 C46 121.1(5) . . ?
C46 C45 H014 119.4 . . ?
C45 C46 C47 118.9(4) . . ?
C45 C46 C50 123.0(4) . . ?
C47 C46 C50 118.1(4) . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 C53 120.4(4) . . ?
C48 C47 C53 119.2(4) . . ?
C47 C48 C56 118.8(4) . . ?
C49 C48 C47 118.2(4) . . ?
C49 C48 C56 123.0(4) . . ?
C44 C49 C48 122.2(4) . . ?
C44 C49 H016 118.9 . . ?
C48 C49 H016 118.9 . . ?
C46 C50 H010 119.3 . . ?
C51 C50 C46 121.4(5) . . ?
C51 C50 H010 119.3 . . ?
C50 C51 H00X 119.0 . . ?
C50 C51 C52 121.9(4) . . ?
C52 C51 H00X 119.0 . . ?
C53 C52 C51 118.4(4) . . ?
C57 C52 C51 123.2(4) . . ?
C57 C52 C53 118.3(4) . . ?
C52 C53 C47 119.8(4) . . ?
C54 C53 C47 120.8(4) . . ?
C54 C53 C52 119.4(4) . . ?
C53 C54 C55 118.2(4) . . ?
C59 C54 C53 119.7(4) . . ?
C59 C54 C55 122.1(4) . . ?
C54 C55 H009 119.2 . . ?
C56 C55 C54 121.7(4) . . ?
C56 C55 H009 119.2 . . ?
C48 C56 H00F 119.4 . . ?
C55 C56 C48 121.3(4) . . ?
C55 C56 H00F 119.4 . . ?
C52 C57 H01C 118.5 . . ?
C58 C57 C52 122.9(4) . . ?
C58 C57 H01C 118.5 . . ?
C57 C58 C60 119.7(4) . . ?
C59 C58 C57 117.7(4) . . ?
C59 C58 C60 122.6(4) . . ?
C54 C59 H018 119.0 . . ?
C58 C59 C54 121.9(4) . . ?
C58 C59 H018 119.0 . . ?
C61 C60 C58 110.4(4) . . ?
C62 C60 C58 112.9(4) . . ?
C62 C60 C61 107.2(4) . . ?
C63 C60 C58 107.5(4) . . ?
C63 C60 C61 110.4(4) . . ?
C63 C60 C62 108.5(4) . . ?
C60 C61 H01O 109.5 . . ?
C60 C61 H01M 109.5 . . ?
C60 C61 H01N 109.5 . . ?
H01O C61 H01M 109.5 . . ?
H01O C61 H01N 109.5 . . ?
H01M C61 H01N 109.5 . . ?
C60 C62 H01Q 109.5 . . ?
C60 C62 H01P 109.5 . . ?
C60 C62 H01R 109.5 . . ?
H01Q C62 H01P 109.5 . . ?
H01Q C62 H01R 109.5 . . ?
H01P C62 H01R 109.5 . . ?
C60 C63 H01L 109.5 . . ?
C60 C63 H01F 109.5 . . ?
C60 C63 H01I 109.5 . . ?
H01L C63 H01F 109.5 . . ?
H01L C63 H01I 109.5 . . ?
H01F C63 H01I 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 O2 2.134(10) 2_665 ?
Ru1 O2 2.134(10) . ?
Ru1 N1 2.046(3) . ?
Ru1 N1 2.046(3) 2_665 ?
Ru1 N2 2.057(3) . ?
Ru1 N2 2.057(3) 2_665 ?
Ru1 C1 1.833(16) . ?
Ru1 C1 1.833(16) 2_665 ?
O1 C1 1.199(18) . ?
N1 C2 1.369(5) . ?
N1 C5 1.373(5) . ?
N2 C7 1.377(5) . ?
N2 C10 1.374(5) . ?
C2 C3 1.444(6) . ?
C2 C11 1.414(6) 2_665 ?
C3 H01E 0.9500 . ?
C3 C4 1.352(6) . ?
C4 H01B 0.9500 . ?
C4 C5 1.446(6) . ?
C5 C6 1.407(6) . ?
C6 C7 1.410(6) . ?
C6 C12 1.496(5) . ?
C7 C8 1.441(5) . ?
C8 H00G 0.9500 . ?
C8 C9 1.342(5) . ?
C9 H00B 0.9500 . ?
C9 C10 1.443(5) . ?
C10 C11 1.396(5) . ?
C11 C38 1.485(6) . ?
C12 C13 1.381(6) . ?
C12 C17 1.392(6) . ?
C13 H01D 0.9500 . ?
C13 C14 1.388(5) . ?
C14 H00M 0.9500 . ?
C14 C15 1.387(6) . ?
C15 C16 1.396(6) . ?
C15 C18 1.490(6) . ?
C16 H00P 0.9500 . ?
C16 C17 1.381(5) . ?
C17 H01A 0.9500 . ?
C18 C19 1.398(6) . ?
C18 C23 1.401(6) . ?
C19 H017 0.9500 . ?
C19 C20 1.399(6) . ?
C20 C21 1.413(6) . ?
C20 C24 1.424(6) . ?
C21 C22 1.419(6) . ?
C21 C27 1.428(6) . ?
C22 C23 1.391(6) . ?
C22 C30 1.439(6) . ?
C23 H00S 0.9500 . ?
C24 H01G 0.9500 . ?
C24 C25 1.361(6) . ?
C25 H01H 0.9500 . ?
C25 C26 1.415(6) . ?
C26 C27 1.412(7) . ?
C26 C31 1.402(6) . ?
C27 C28 1.412(6) . ?
C28 C29 1.436(7) . ?
C28 C33 1.387(6) . ?
C29 H01J 0.9500 . ?
C29 C30 1.356(6) . ?
C30 H01K 0.9500 . ?
C31 H01T 0.9500 . ?
C31 C32 1.387(7) . ?
C32 C33 1.385(7) . ?
C32 C34 1.528(7) . ?
C33 H01S 0.9500 . ?
C34 C35A 1.513(11) . ?
C34 C35B 1.70(3) . ?
C34 C36B 1.36(5) . ?
C34 C36A 1.586(16) . ?
C34 C37B 1.41(4) . ?
C34 C37A 1.614(14) . ?
C35A H1A 0.9800 . ?
C35A H1C 0.9800 . ?
C35A H1B 0.9800 . ?
C35B H3C 0.9800 . ?
C35B H3B 0.9800 . ?
C35B H3A 0.9800 . ?
C36B H5B 0.9800 . ?
C36B H5A 0.9800 . ?
C36B H5C 0.9800 . ?
C36A H20A 0.9800 . ?
C36A H20C 0.9800 . ?
C36A H20B 0.9800 . ?
C37B H11A 0.9800 . ?
C37B H11B 0.9800 . ?
C37B H11C 0.9800 . ?
C37A H12A 0.9800 . ?
C37A H12B 0.9800 . ?
C37A H12C 0.9800 . ?
C38 C39 1.391(6) . ?
C38 C43 1.393(6) . ?
C39 H00W 0.9500 . ?
C39 C40 1.393(6) . ?
C40 H012 0.9500 . ?
C40 C41 1.393(6) . ?
C41 C42 1.393(6) . ?
C41 C44 1.486(6) . ?
C42 H00Y 0.9500 . ?
C42 C43 1.386(6) . ?
C43 H015 0.9500 . ?
C44 C45 1.398(6) . ?
C44 C49 1.389(6) . ?
C45 H014 0.9500 . ?
C45 C46 1.406(6) . ?
C46 C47 1.418(6) . ?
C46 C50 1.438(6) . ?
C47 C48 1.421(6) . ?
C47 C53 1.426(6) . ?
C48 C49 1.402(6) . ?
C48 C56 1.428(6) . ?
C49 H016 0.9500 . ?
C50 H010 0.9500 . ?
C50 C51 1.346(6) . ?
C51 H00X 0.9500 . ?
C51 C52 1.430(6) . ?
C52 C53 1.421(6) . ?
C52 C57 1.398(6) . ?
C53 C54 1.409(6) . ?
C54 C55 1.429(6) . ?
C54 C59 1.400(6) . ?
C55 H009 0.9500 . ?
C55 C56 1.351(6) . ?
C56 H00F 0.9500 . ?
C57 H01C 0.9500 . ?
C57 C58 1.395(6) . ?
C58 C59 1.388(6) . ?
C58 C60 1.535(6) . ?
C59 H018 0.9500 . ?
C60 C61 1.531(6) . ?
C60 C62 1.531(7) . ?
C60 C63 1.527(7) . ?
C61 H01O 0.9800 . ?
C61 H01M 0.9800 . ?
C61 H01N 0.9800 . ?
C62 H01Q 0.9800 . ?
C62 H01P 0.9800 . ?
C62 H01R 0.9800 . ?
C63 H01L 0.9800 . ?
C63 H01F 0.9800 . ?
C63 H01I 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 N1 C2 C3 -171.9(3) . . . . ?
Ru1 N1 C2 C11 5.7(7) . . . 2_665 ?
Ru1 N1 C5 C4 171.9(3) . . . . ?
Ru1 N1 C5 C6 -6.3(7) . . . . ?
Ru1 N2 C7 C6 0.8(6) . . . . ?
Ru1 N2 C7 C8 178.5(3) . . . . ?
Ru1 N2 C10 C9 -179.0(3) . . . . ?
Ru1 N2 C10 C11 1.4(6) . . . . ?
N1 C2 C3 C4 0.0(6) . . . . ?
N1 C5 C6 C7 3.6(8) . . . . ?
N1 C5 C6 C12 -173.5(4) . . . . ?
N2 C7 C8 C9 1.3(5) . . . . ?
N2 C10 C11 C2 -0.5(8) . . . 2_665 ?
N2 C10 C11 C38 -178.3(4) . . . . ?
C2 N1 C5 C4 0.1(5) . . . . ?
C2 N1 C5 C6 -178.1(5) . . . . ?
C2 C3 C4 C5 0.0(6) . . . . ?
C2 C11 C38 C39 -108.7(5) 2_665 . . . ?
C2 C11 C38 C43 66.1(6) 2_665 . . . ?
C3 C4 C5 N1 -0.1(6) . . . . ?
C3 C4 C5 C6 178.2(5) . . . . ?
C4 C5 C6 C7 -174.4(4) . . . . ?
C4 C5 C6 C12 8.5(7) . . . . ?
C5 N1 C2 C3 0.0(5) . . . . ?
C5 N1 C2 C11 177.6(5) . . . 2_665 ?
C5 C6 C7 N2 -0.6(8) . . . . ?
C5 C6 C7 C8 -177.9(5) . . . . ?
C5 C6 C12 C13 60.7(6) . . . . ?
C5 C6 C12 C17 -120.3(5) . . . . ?
C6 C7 C8 C9 178.9(4) . . . . ?
C6 C12 C13 C14 176.0(4) . . . . ?
C6 C12 C17 C16 -176.0(4) . . . . ?
C7 N2 C10 C9 0.6(5) . . . . ?
C7 N2 C10 C11 -179.0(4) . . . . ?
C7 C6 C12 C13 -116.6(5) . . . . ?
C7 C6 C12 C17 62.4(6) . . . . ?
C7 C8 C9 C10 -0.9(5) . . . . ?
C8 C9 C10 N2 0.2(5) . . . . ?
C8 C9 C10 C11 179.8(4) . . . . ?
C9 C10 C11 C2 179.9(5) . . . 2_665 ?
C9 C10 C11 C38 2.1(7) . . . . ?
C10 N2 C7 C6 -178.8(4) . . . . ?
C10 N2 C7 C8 -1.1(5) . . . . ?
C10 C11 C38 C39 69.3(6) . . . . ?
C10 C11 C38 C43 -115.9(5) . . . . ?
C11 C2 C3 C4 -177.7(5) 2_665 . . . ?
C11 C38 C39 C40 170.9(4) . . . . ?
C11 C38 C43 C42 -172.6(4) . . . . ?
C12 C6 C7 N2 176.4(4) . . . . ?
C12 C6 C7 C8 -0.9(7) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C13 C12 C17 C16 3.0(6) . . . . ?
C13 C14 C15 C16 2.5(6) . . . . ?
C13 C14 C15 C18 -171.6(4) . . . . ?
C14 C15 C16 C17 -2.6(6) . . . . ?
C14 C15 C18 C19 -17.8(6) . . . . ?
C14 C15 C18 C23 156.3(4) . . . . ?
C15 C16 C17 C12 -0.1(6) . . . . ?
C15 C18 C19 C20 167.7(4) . . . . ?
C15 C18 C23 C22 -168.1(4) . . . . ?
C16 C15 C18 C19 168.5(4) . . . . ?
C16 C15 C18 C23 -17.4(7) . . . . ?
C17 C12 C13 C14 -3.1(6) . . . . ?
C18 C15 C16 C17 171.2(4) . . . . ?
C18 C19 C20 C21 1.7(7) . . . . ?
C18 C19 C20 C24 -176.7(4) . . . . ?
C19 C18 C23 C22 6.2(7) . . . . ?
C19 C20 C21 C22 4.2(6) . . . . ?
C19 C20 C21 C27 -174.1(4) . . . . ?
C19 C20 C24 C25 174.6(4) . . . . ?
C20 C21 C22 C23 -4.7(7) . . . . ?
C20 C21 C22 C30 178.1(4) . . . . ?
C20 C21 C27 C26 -1.3(6) . . . . ?
C20 C21 C27 C28 176.9(4) . . . . ?
C20 C24 C25 C26 0.1(7) . . . . ?
C21 C20 C24 C25 -3.8(7) . . . . ?
C21 C22 C23 C18 -0.6(7) . . . . ?
C21 C22 C30 C29 4.9(7) . . . . ?
C21 C27 C28 C29 5.2(7) . . . . ?
C21 C27 C28 C33 -175.9(4) . . . . ?
C22 C21 C27 C26 -179.6(4) . . . . ?
C22 C21 C27 C28 -1.4(7) . . . . ?
C23 C18 C19 C20 -6.8(7) . . . . ?
C23 C22 C30 C29 -172.1(5) . . . . ?
C24 C20 C21 C22 -177.4(4) . . . . ?
C24 C20 C21 C27 4.4(6) . . . . ?
C24 C25 C26 C27 3.0(7) . . . . ?
C24 C25 C26 C31 -175.8(5) . . . . ?
C25 C26 C27 C21 -2.3(7) . . . . ?
C25 C26 C27 C28 179.5(4) . . . . ?
C25 C26 C31 C32 178.5(5) . . . . ?
C26 C27 C28 C29 -176.6(4) . . . . ?
C26 C27 C28 C33 2.3(7) . . . . ?
C26 C31 C32 C33 1.6(8) . . . . ?
C26 C31 C32 C34 178.5(5) . . . . ?
C27 C21 C22 C23 173.5(4) . . . . ?
C27 C21 C22 C30 -3.6(6) . . . . ?
C27 C26 C31 C32 -0.3(8) . . . . ?
C27 C28 C29 C30 -4.1(7) . . . . ?
C27 C28 C33 C32 -1.0(8) . . . . ?
C28 C29 C30 C22 -1.0(7) . . . . ?
C29 C28 C33 C32 177.8(5) . . . . ?
C30 C22 C23 C18 176.3(4) . . . . ?
C31 C26 C27 C21 176.5(4) . . . . ?
C31 C26 C27 C28 -1.7(7) . . . . ?
C31 C32 C33 C28 -0.9(8) . . . . ?
C31 C32 C34 C35A 46.7(8) . . . . ?
C31 C32 C34 C35B 15.8(13) . . . . ?
C31 C32 C34 C36B 156(2) . . . . ?
C31 C32 C34 C36A 163.0(9) . . . . ?
C31 C32 C34 C37B -79.4(19) . . . . ?
C31 C32 C34 C37A -79.6(8) . . . . ?
C33 C28 C29 C30 177.1(5) . . . . ?
C33 C32 C34 C35A -136.6(7) . . . . ?
C33 C32 C34 C35B -167.4(11) . . . . ?
C33 C32 C34 C36B -27(3) . . . . ?
C33 C32 C34 C36A -20.2(11) . . . . ?
C33 C32 C34 C37B 97(2) . . . . ?
C33 C32 C34 C37A 97.2(8) . . . . ?
C34 C32 C33 C28 -177.7(5) . . . . ?
C38 C39 C40 C41 2.3(6) . . . . ?
C39 C38 C43 C42 2.4(6) . . . . ?
C39 C40 C41 C42 1.4(6) . . . . ?
C39 C40 C41 C44 -176.5(4) . . . . ?
C40 C41 C42 C43 -3.2(6) . . . . ?
C40 C41 C44 C45 44.5(6) . . . . ?
C40 C41 C44 C49 -137.8(4) . . . . ?
C41 C42 C43 C38 1.2(6) . . . . ?
C41 C44 C45 C46 176.4(4) . . . . ?
C41 C44 C49 C48 -178.9(4) . . . . ?
C42 C41 C44 C45 -133.4(4) . . . . ?
C42 C41 C44 C49 44.4(6) . . . . ?
C43 C38 C39 C40 -4.2(6) . . . . ?
C44 C41 C42 C43 174.8(4) . . . . ?
C44 C45 C46 C47 1.7(6) . . . . ?
C44 C45 C46 C50 -177.2(4) . . . . ?
C45 C44 C49 C48 -1.1(6) . . . . ?
C45 C46 C47 C48 0.6(6) . . . . ?
C45 C46 C47 C53 179.4(4) . . . . ?
C45 C46 C50 C51 179.8(4) . . . . ?
C46 C47 C48 C49 -3.0(6) . . . . ?
C46 C47 C48 C56 176.1(4) . . . . ?
C46 C47 C53 C52 1.6(6) . . . . ?
C46 C47 C53 C54 -177.4(4) . . . . ?
C46 C50 C51 C52 -0.1(7) . . . . ?
C47 C46 C50 C51 0.9(6) . . . . ?
C47 C48 C49 C44 3.3(6) . . . . ?
C47 C48 C56 C55 1.5(6) . . . . ?
C47 C53 C54 C55 1.2(6) . . . . ?
C47 C53 C54 C59 178.5(4) . . . . ?
C48 C47 C53 C52 -179.6(4) . . . . ?
C48 C47 C53 C54 1.3(6) . . . . ?
C49 C44 C45 C46 -1.5(6) . . . . ?
C49 C48 C56 C55 -179.4(4) . . . . ?
C50 C46 C47 C48 179.6(4) . . . . ?
C50 C46 C47 C53 -1.7(6) . . . . ?
C50 C51 C52 C53 0.0(7) . . . . ?
C50 C51 C52 C57 177.6(4) . . . . ?
C51 C52 C53 C47 -0.7(6) . . . . ?
C51 C52 C53 C54 178.3(4) . . . . ?
C51 C52 C57 C58 -178.2(4) . . . . ?
C52 C53 C54 C55 -177.9(4) . . . . ?
C52 C53 C54 C59 -0.5(6) . . . . ?
C52 C57 C58 C59 0.4(6) . . . . ?
C52 C57 C58 C60 177.3(4) . . . . ?
C53 C47 C48 C49 178.2(4) . . . . ?
C53 C47 C48 C56 -2.6(6) . . . . ?
C53 C52 C57 C58 -0.5(6) . . . . ?
C53 C54 C55 C56 -2.5(6) . . . . ?
C53 C54 C59 C58 0.5(6) . . . . ?
C54 C55 C56 C48 1.1(6) . . . . ?
C55 C54 C59 C58 177.7(4) . . . . ?
C56 C48 C49 C44 -175.8(4) . . . . ?
C57 C52 C53 C47 -178.5(4) . . . . ?
C57 C52 C53 C54 0.5(6) . . . . ?
C57 C58 C59 C54 -0.4(6) . . . . ?
C57 C58 C60 C61 52.6(6) . . . . ?
C57 C58 C60 C62 172.6(4) . . . . ?
C57 C58 C60 C63 -67.8(5) . . . . ?
C59 C54 C55 C56 -179.7(4) . . . . ?
C59 C58 C60 C61 -130.6(5) . . . . ?
C59 C58 C60 C62 -10.7(6) . . . . ?
C59 C58 C60 C63 108.9(5) . . . . ?
C60 C58 C59 C54 -177.2(4) . . . . ?
