#------------------------------------------------------------------------------
#$Date: 2018-11-16 01:22:44 +0200 (Fri, 16 Nov 2018) $
#$Revision: 211982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/02/1550239.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_1550239
loop_
_publ_author_name
'Yang, Xiuxiu'
'Gianetti, Thomas L.'
'Wörle, Michael D.'
'van Leest, Nicolaas P.'
'de Bruin, Bas'
'Grützmacher, Hansjörg'
_publ_section_title
;
 A low-valent dinuclear ruthenium diazadiene complex catalyzes the
 oxidation of dihydrogen and reversible hydrogenation of quinones
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC02864H
_journal_year                    2019
_chemical_formula_moiety         'C72 H65 N4 Ru4, C20 H40 K O8, 2(C4 H8 O)'
_chemical_formula_sum            'C100 H121 K N4 O10 Ru4'
_chemical_formula_weight         1982.38
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2017-03-01
_audit_creation_method
;
Olex2 1.2
(compiled 2017.02.23 svn.r3390 for OlexSys, GUI svn.r5320)
;
_audit_update_record
;
2017-03-01 deposited with the CCDC.
2018-11-02 downloaded from the CCDC.
;
_cell_angle_alpha                110.2733(15)
_cell_angle_beta                 96.1280(15)
_cell_angle_gamma                106.3224(15)
_cell_formula_units_Z            1
_cell_length_a                   9.3201(4)
_cell_length_b                   15.1082(7)
_cell_length_c                   17.7752(9)
_cell_measurement_reflns_used    12541
_cell_measurement_temperature    101
_cell_measurement_theta_max      29.3560
_cell_measurement_theta_min      1.7568
_cell_volume                     2194.55(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      101.2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            87809
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.316
_exptl_absorpt_coefficient_mu    0.786
_exptl_crystal_colour            'clear brownish green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   brownish
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.031
_refine_diff_density_min         -0.783
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     553
_refine_ls_number_reflns         8951
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0260P)²+3.9135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0687
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8129
_reflns_number_total             8951
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8sc02864h2.cif
_cod_data_source_block           mo_xy_283_2_thf_0m
_cod_database_code               1550239
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(C46A)=Sof(H46C)=Sof(H46D)=1-FVAR(1)
 Sof(C46)=Sof(H46A)=Sof(H46B)=FVAR(1)
 Sof(C45A)=Sof(H45C)=Sof(H45D)=1-FVAR(2)
 Sof(C45)=Sof(H45A)=Sof(H45B)=FVAR(2)
 Sof(C44A)=Sof(H44C)=Sof(H44D)=1-FVAR(3)
 Sof(C44)=Sof(H44A)=Sof(H44B)=FVAR(3)
 Sof(C43A)=Sof(H43C)=Sof(H43D)=1-FVAR(4)
 Sof(C43)=Sof(H43A)=Sof(H43B)=FVAR(4)
 Sof(O2A)=1-FVAR(5)
 Sof(O2)=FVAR(5)
 Sof(O1A)=Sof(C47A)=Sof(H47C)=Sof(H47D)=Sof(C50A)=Sof(H50C)=Sof(H50D)=
 Sof(C49A)=Sof(H49C)=Sof(H49D)=Sof(C48A)=Sof(H48C)=Sof(H48D)=1-FVAR(6)
 Sof(O1)=Sof(C48)=Sof(H48A)=Sof(H48B)=Sof(C47)=Sof(H47A)=Sof(H47B)=Sof(C49)=
 Sof(H49A)=Sof(H49B)=Sof(C50)=Sof(H50A)=Sof(H50B)=FVAR(6)
3.a Ternary CH refined with riding coordinates:
 C6(H6), C13(H13), C5(H5), C14(H14), C22(H22), C2(H2), C3(H3), C29(H29),
 C21(H21), C30(H30)
3.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C42(H42A,H42B), C38(H38A,H38B), C39(H39A,H39B), C48(H48A,
 H48B), C47(H47A,H47B), C49(H49A,H49B), C50(H50A,H50B), C46(H46A,H46B),
 C43(H43A,H43B), C45(H45A,H45B), C44(H44A,H44B), C46A(H46C,H46D), C45A(H45C,
 H45D), C44A(H44C,H44D), C43A(H43C,H43D), C47A(H47C,H47D), C50A(H50C,H50D),
 C49A(H49C,H49D), C48A(H48C,H48D)
3.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C24(H24), C8(H8), C27(H27), C11(H11), C19(H19), C18(H18), C25(H25),
 C35(H35), C10(H10), C32(H32), C17(H17), C9(H9), C26(H26), C34(H34), C33(H33)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C4(H4A,H4B,H4C)
;
_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 0.45404(2) 0.51195(2) 0.40297(2) 0.01211(5) Uani 1 1 d . . . . .
Ru2 Ru 0.60751(2) 0.63436(2) 0.33637(2) 0.01608(5) Uani 1 1 d . . . . .
C36 C 0.7346(3) 0.79231(19) 0.27300(14) 0.0249(5) Uani 1 1 d . . . . .
N1 N 0.5644(2) 0.66854(14) 0.45926(11) 0.0209(4) Uani 1 1 d . . . . .
N2 N 0.6790(2) 0.53566(15) 0.38433(12) 0.0192(4) Uani 1 1 d . . . . .
C20 C 0.1819(2) 0.47002(16) 0.27254(13) 0.0164(4) Uani 1 1 d . . . . .
C12 C 0.1970(2) 0.31412(16) 0.36294(12) 0.0155(4) Uani 1 1 d . . . . .
C6 C 0.2274(2) 0.49381(16) 0.42486(13) 0.0158(4) Uani 1 1 d . . . . .
H6 H 0.2214 0.5421 0.4786 0.019 Uiso 1 1 calc R . . . .
C13 C 0.3540(2) 0.35053(16) 0.34871(13) 0.0153(4) Uani 1 1 d . . . . .
H13 H 0.4235 0.3133 0.3568 0.018 Uiso 1 1 calc R . . . .
C23 C 0.4040(3) 0.65368(16) 0.20241(13) 0.0173(4) Uani 1 1 d . . . . .
C15 C 0.2435(2) 0.39609(16) 0.23479(13) 0.0158(4) Uani 1 1 d . . . . .
C7 C 0.1338(2) 0.38670(17) 0.40178(13) 0.0166(4) Uani 1 1 d . . . . .
C28 C 0.4548(2) 0.57657(17) 0.15906(13) 0.0171(4) Uani 1 1 d . . . . .
C5 C 0.2480(2) 0.53234(16) 0.36189(13) 0.0166(4) Uani 1 1 d . . . . .
H5 H 0.2550 0.6041 0.3791 0.020 Uiso 1 1 calc R . . . .
C14 C 0.3734(2) 0.38956(16) 0.28638(13) 0.0153(4) Uani 1 1 d . . . . .
H14 H 0.4560 0.3756 0.2575 0.018 Uiso 1 1 calc R . . . .
C22 C 0.4687(3) 0.70416(16) 0.29285(14) 0.0189(4) Uani 1 1 d . . . . .
H22 H 0.3942 0.7219 0.3267 0.023 Uiso 1 1 calc R . . . .
C2 C 0.7221(3) 0.70198(19) 0.46973(14) 0.0268(5) Uani 1 1 d . . . . .
H2 H 0.7858 0.7747 0.4987 0.032 Uiso 1 1 calc R . . . .
C16 C 0.1927(3) 0.33884(18) 0.15023(14) 0.0211(5) Uani 1 1 d . . . . .
H16 H 0.2318 0.2869 0.1248 0.025 Uiso 1 1 calc R . . . .
C24 C 0.2937(3) 0.67738(18) 0.16124(15) 0.0225(5) Uani 1 1 d . . . . .
H24 H 0.2588 0.7297 0.1909 0.027 Uiso 1 1 calc R . . . .
C8 C -0.0113(3) 0.35675(19) 0.41812(14) 0.0216(5) Uani 1 1 d . . . . .
H8 H -0.0542 0.4059 0.4451 0.026 Uiso 1 1 calc R . . . .
C3 C 0.7832(3) 0.6306(2) 0.42913(15) 0.0257(5) Uani 1 1 d . . . . .
H3 H 0.8941 0.6484 0.4270 0.031 Uiso 1 1 calc R . . . .
C27 C 0.3945(3) 0.52359(18) 0.07456(14) 0.0215(5) Uani 1 1 d . . . . .
H27 H 0.4278 0.4704 0.0449 0.026 Uiso 1 1 calc R . . . .
C29 C 0.5683(3) 0.55284(17) 0.20764(13) 0.0175(4) Uani 1 1 d . . . . .
H29 H 0.5529 0.4798 0.1904 0.021 Uiso 1 1 calc R . . . .
C11 C 0.1132(3) 0.21277(17) 0.33963(14) 0.0223(5) Uani 1 1 d . . . . .
H11 H 0.1551 0.1632 0.3123 0.027 Uiso 1 1 calc R . . . .
C19 C 0.0736(3) 0.48819(18) 0.22515(15) 0.0219(5) Uani 1 1 d . . . . .
H19 H 0.0318 0.5386 0.2505 0.026 Uiso 1 1 calc R . . . .
C31 C 0.7839(3) 0.71548(19) 0.22906(15) 0.0247(5) Uani 1 1 d . . . . .
C18 C 0.0264(3) 0.4321(2) 0.14006(15) 0.0266(5) Uani 1 1 d . . . . .
H18 H -0.0463 0.4453 0.1076 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6256(3) 0.77238(17) 0.32611(14) 0.0225(5) Uani 1 1 d . . . . .
H21 H 0.6426 0.8301 0.3794 0.027 Uiso 1 1 calc R . . . .
C25 C 0.2349(3) 0.6245(2) 0.07691(15) 0.0258(5) Uani 1 1 d . . . . .
H25 H 0.1599 0.6408 0.0490 0.031 Uiso 1 1 calc R . . . .
C30 C 0.7260(3) 0.61893(18) 0.24003(14) 0.0214(5) Uani 1 1 d . . . . .
H30 H 0.8028 0.5845 0.2417 0.026 Uiso 1 1 calc R . . . .
C35 C 0.7964(3) 0.8879(2) 0.27185(16) 0.0298(6) Uani 1 1 d . . . . .
H35 H 0.7618 0.9405 0.3013 0.036 Uiso 1 1 calc R . . . .
C10 C -0.0317(3) 0.18370(19) 0.35607(15) 0.0277(5) Uani 1 1 d . . . . .
H10 H -0.0878 0.1145 0.3403 0.033 Uiso 1 1 calc R . . . .
C1 C 0.5001(3) 0.74435(18) 0.50267(15) 0.0283(6) Uani 1 1 d . . . . .
H1A H 0.3959 0.7281 0.4720 0.042 Uiso 1 1 calc GR . . . .
H1B H 0.5645 0.8104 0.5072 0.042 Uiso 1 1 calc GR . . . .
H1C H 0.4967 0.7453 0.5579 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.8929(3) 0.7326(2) 0.18284(17) 0.0306(6) Uani 1 1 d . . . . .
H32 H 0.9245 0.6794 0.1515 0.037 Uiso 1 1 calc R . . . .
C4 C 0.7441(3) 0.4597(2) 0.34090(16) 0.0260(5) Uani 1 1 d . . . . .
H4A H 0.7036 0.3997 0.3525 0.039 Uiso 1 1 calc GR . . . .
H4B H 0.8561 0.4868 0.3597 0.039 Uiso 1 1 calc GR . . . .
H4C H 0.7159 0.4420 0.2815 0.039 Uiso 1 1 calc GR . . . .
C17 C 0.0852(3) 0.3576(2) 0.10309(15) 0.0266(5) Uani 1 1 d . . . . .
H17 H 0.0520 0.3191 0.0454 0.032 Uiso 1 1 calc R . . . .
C9 C -0.0937(3) 0.2554(2) 0.39529(15) 0.0279(5) Uani 1 1 d . . . . .
H9 H -0.1923 0.2357 0.4067 0.033 Uiso 1 1 calc R . . . .
C26 C 0.2859(3) 0.54812(19) 0.03351(15) 0.0256(5) Uani 1 1 d . . . . .
H26 H 0.2466 0.5125 -0.0242 0.031 Uiso 1 1 calc R . . . .
C34 C 0.9078(3) 0.9057(2) 0.22784(17) 0.0361(7) Uani 1 1 d . . . . .
H34 H 0.9516 0.9709 0.2286 0.043 Uiso 1 1 calc R . . . .
C33 C 0.9554(3) 0.8285(2) 0.18285(18) 0.0367(7) Uani 1 1 d . . . . .
H33 H 1.0305 0.8405 0.1520 0.044 Uiso 1 1 calc R . . . .
K3 K 0.5000 0.0000 0.0000 0.02326(15) Uani 1 2 d S T P . .
O5 O 0.40353(19) 0.16863(12) 0.03089(10) 0.0231(3) Uani 1 1 d . . . . .
O3 O 0.78070(19) 0.02255(12) 0.09396(10) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.70724(19) 0.19356(12) 0.09451(10) 0.0243(4) Uani 1 1 d . . . . .
C37 C 0.2803(3) 0.15416(18) -0.03173(15) 0.0237(5) Uani 1 1 d . . . . .
H37A H 0.3174 0.1558 -0.0815 0.028 Uiso 1 1 calc R . . . .
H37B H 0.2356 0.2080 -0.0123 0.028 Uiso 1 1 calc R . . . .
C42 C 0.8384(3) -0.05368(18) 0.05119(15) 0.0228(5) Uani 1 1 d . . . . .
H42A H 0.9348 -0.0467 0.0857 0.027 Uiso 1 1 calc R . . . .
H42B H 0.8606 -0.0475 -0.0003 0.027 Uiso 1 1 calc R . . . .
C38 C 0.5265(3) 0.26063(18) 0.05282(17) 0.0270(5) Uani 1 1 d . . . . .
H38A H 0.4880 0.3177 0.0695 0.032 Uiso 1 1 calc R . . . .
H38B H 0.5731 0.2602 0.0053 0.032 Uiso 1 1 calc R . . . .
C40 C 0.8172(3) 0.19659(19) 0.15871(15) 0.0248(5) Uani 1 1 d . . . . .
C39 C 0.6428(3) 0.27080(18) 0.12278(16) 0.0277(5) Uani 1 1 d . . . . .
H39A H 0.7246 0.3374 0.1436 0.033 Uiso 1 1 calc R . . . .
H39B H 0.5936 0.2650 0.1684 0.033 Uiso 1 1 calc R . . . .
O1 O 0.3071(5) 1.0010(3) 0.4482(3) 0.0627(11) Uiso 0.742(6) 1 d . . . A 1
C48 C 0.0761(5) 0.8826(3) 0.4430(3) 0.0415(11) Uiso 0.742(6) 1 d . . . A 1
H48A H 0.0723 0.8816 0.4982 0.050 Uiso 0.742(6) 1 calc R . . A 1
H48B H -0.0293 0.8521 0.4081 0.050 Uiso 0.742(6) 1 calc R . . A 1
C47 C 0.1515(5) 0.9889(3) 0.4491(3) 0.0411(11) Uiso 0.742(6) 1 d . . . A 1
H47A H 0.1015 0.9985 0.4019 0.049 Uiso 0.742(6) 1 calc R . . A 1
H47B H 0.1431 1.0384 0.5007 0.049 Uiso 0.742(6) 1 calc R . . A 1
C49 C 0.1796(7) 0.8288(4) 0.4041(4) 0.0565(14) Uiso 0.742(6) 1 d . . . A 1
H49A H 0.1739 0.7700 0.4179 0.068 Uiso 0.742(6) 1 calc R . . A 1
H49B H 0.1568 0.8075 0.3435 0.068 Uiso 0.742(6) 1 calc R . . A 1
C50 C 0.3300(8) 0.9110(5) 0.4445(5) 0.0782(19) Uiso 0.742(6) 1 d . . . A 1
H50A H 0.3663 0.9157 0.5006 0.094 Uiso 0.742(6) 1 calc R . . A 1
H50B H 0.4077 0.8982 0.4123 0.094 Uiso 0.742(6) 1 calc R . . A 1
O2 O 0.3450(8) -0.0112(3) 0.1200(3) 0.0382(15) Uiso 0.603(17) 1 d . . . B 1
C46 C 0.3328(11) 0.0687(5) 0.1854(7) 0.039(2) Uiso 0.67(5) 1 d . . . B 1
H46A H 0.2271 0.0510 0.1942 0.047 Uiso 0.67(5) 1 calc R . . B 1
H46B H 0.3536 0.1287 0.1719 0.047 Uiso 0.67(5) 1 calc R . . B 1
C43 C 0.3884(10) -0.0769(5) 0.1505(4) 0.043(2) Uiso 0.562(17) 1 d . . . B 1
H43A H 0.4430 -0.1149 0.1144 0.052 Uiso 0.562(17) 1 calc R . . B 1
H43B H 0.2992 -0.1242 0.1583 0.052 Uiso 0.562(17) 1 calc R . . B 1
C45 C 0.4428(11) 0.0913(10) 0.2611(6) 0.055(4) Uiso 0.52(3) 1 d . . . B 1
H45A H 0.3897 0.0939 0.3068 0.066 Uiso 0.52(3) 1 calc R . . B 1
H45B H 0.5241 0.1572 0.2770 0.066 Uiso 0.52(3) 1 calc R . . B 1
C44 C 0.5107(13) 0.0113(8) 0.2444(6) 0.081(3) Uiso 0.524(12) 1 d . . . B 1
H44A H 0.5072 -0.0160 0.2877 0.097 Uiso 0.524(12) 1 calc R . . B 1
H44B H 0.6180 0.0350 0.2390 0.097 Uiso 0.524(12) 1 calc R . . B 1
C46A C 0.358(3) 0.0632(10) 0.2026(15) 0.045(4) Uiso 0.33(5) 1 d . . . B 2
H46C H 0.3959 0.1327 0.2055 0.055 Uiso 0.33(5) 1 calc R . . B 2
H46D H 0.2446 0.0398 0.1918 0.055 Uiso 0.33(5) 1 calc R . . B 2
C45A C 0.4188(18) 0.0586(16) 0.2737(9) 0.090(5) Uiso 0.48(3) 1 d . . . B 2
H45C H 0.3585 0.0760 0.3157 0.108 Uiso 0.48(3) 1 calc R . . B 2
H45D H 0.5268 0.1040 0.2963 0.108 Uiso 0.48(3) 1 calc R . . B 2
C44A C 0.4081(12) -0.0453(7) 0.2474(6) 0.068(3) Uiso 0.476(12) 1 d . . . B 2
H44C H 0.4733 -0.0566 0.2884 0.082 Uiso 0.476(12) 1 calc R . . B 2
H44D H 0.3009 -0.0908 0.2348 0.082 Uiso 0.476(12) 1 calc R . . B 2
C43A C 0.4611(17) -0.0541(9) 0.1814(8) 0.063(3) Uiso 0.438(17) 1 d . . . B 2
H43C H 0.4275 -0.1258 0.1440 0.076 Uiso 0.438(17) 1 calc R . . B 2
H43D H 0.5748 -0.0279 0.1965 0.076 Uiso 0.438(17) 1 calc R . . B 2
O2A O 0.4079(14) -0.0007(5) 0.1413(5) 0.045(2) Uiso 0.397(17) 1 d . . . B 2
O1A O 0.7303(15) -0.0164(10) 0.5097(9) 0.076(4) Uiso 0.258(6) 1 d . . . A 2
C47A C 0.7218(15) 0.0092(9) 0.5936(9) 0.037(3) Uiso 0.258(6) 1 d . . . A 2
H47C H 0.6306 -0.0395 0.5985 0.044 Uiso 0.258(6) 1 calc R . . A 2
H47D H 0.8147 0.0092 0.6263 0.044 Uiso 0.258(6) 1 calc R . . A 2
C50A C 0.762(3) 0.071(2) 0.4867(18) 0.121(9) Uiso 0.258(6) 1 d . . . A 2
H50C H 0.8316 0.0667 0.4485 0.146 Uiso 0.258(6) 1 calc R . . A 2
H50D H 0.6649 0.0723 0.4592 0.146 Uiso 0.258(6) 1 calc R . . A 2
C49A C 0.7111(19) 0.1030(12) 0.6209(10) 0.060(4) Uiso 0.258(6) 1 d . . . A 2
H49C H 0.7530 0.1399 0.6810 0.072 Uiso 0.258(6) 1 calc R . . A 2
H49D H 0.6038 0.1005 0.6072 0.072 Uiso 0.258(6) 1 calc R . . A 2
C48A C 0.832(3) 0.1588(17) 0.5618(15) 0.083(6) Uiso 0.258(6) 1 d . . . A 2
H48C H 0.8135 0.2191 0.5589 0.099 Uiso 0.258(6) 1 calc R . . A 2
H48D H 0.9424 0.1729 0.5811 0.099 Uiso 0.258(6) 1 calc R . . A 2
C1A C 0.8911(3) 0.12093(19) 0.12029(16) 0.0247(5) Uani 1 1 d . . . . .
H1AA H 0.926(3) 0.131(2) 0.0757(18) 0.027(7) Uiso 1 1 d . . . . .
H40A H 0.767(3) 0.181(2) 0.1968(18) 0.023(7) Uiso 1 1 d . . . . .
H1AB H 0.974(3) 0.130(2) 0.1597(18) 0.025(7) Uiso 1 1 d . . . . .
H40B H 0.894(4) 0.262(2) 0.1849(19) 0.035(8) Uiso 1 1 d . . . . .
H H 0.5000 0.5000 0.5000 0.029(10) Uiso 1 2 d S T 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'
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'
K K 0.2009 0.2494 '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_
_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
N1 Ru1 Ru2 52.10(5) . .
N1 Ru1 N2 75.17(8) . .
N1 Ru1 C6 102.65(8) . .
N1 Ru1 C13 176.37(8) . .
N1 Ru1 C5 90.16(8) . .
N1 Ru1 C14 142.37(8) . .
N2 Ru1 Ru2 52.02(5) . .
N2 Ru1 C6 177.81(8) . .
N2 Ru1 C13 102.15(8) . .
N2 Ru1 C5 140.27(8) . .
N2 Ru1 C14 88.77(8) . .
C6 Ru1 Ru2 126.83(6) . .
C6 Ru1 C13 80.02(8) . .
C13 Ru1 Ru2 128.18(6) . .
C5 Ru1 Ru2 89.75(6) . .
C5 Ru1 C6 39.31(8) . .
C5 Ru1 C13 93.45(8) . .
C5 Ru1 C14 80.76(8) . .
C14 Ru1 Ru2 91.16(6) . .
C14 Ru1 C6 93.16(8) . .
C14 Ru1 C13 39.02(8) . .
N1 Ru2 Ru1 49.83(5) . .
N1 Ru2 C2 36.55(9) . .
N1 Ru2 C3 64.15(9) . .
N2 Ru2 Ru1 49.94(5) . .
N2 Ru2 N1 72.52(7) . .
N2 Ru2 C2 63.99(9) . .
N2 Ru2 C3 36.49(8) . .
C22 Ru2 Ru1 112.06(6) . .
C22 Ru2 N1 98.86(8) . .
C22 Ru2 N2 161.66(8) . .
C22 Ru2 C2 118.53(10) . .
C22 Ru2 C3 153.29(9) . .
C22 Ru2 C29 80.23(9) . .
C2 Ru2 Ru1 73.74(6) . .
C3 Ru2 Ru1 73.84(6) . .
C3 Ru2 C2 36.08(10) . .
C29 Ru2 Ru1 108.97(6) . .
C29 Ru2 N1 157.03(8) . .
C29 Ru2 N2 101.30(8) . .
C29 Ru2 C2 159.22(10) . .
C29 Ru2 C3 123.69(9) . .
C21 Ru2 Ru1 140.61(7) . .
C21 Ru2 N1 99.64(8) . .
C21 Ru2 N2 155.59(8) . .
C21 Ru2 C22 39.93(9) . .
C21 Ru2 C2 95.67(9) . .
C21 Ru2 C3 119.15(9) . .
C21 Ru2 C29 94.22(9) . .
C30 Ru2 Ru1 135.95(7) . .
C30 Ru2 N1 160.68(8) . .
C30 Ru2 N2 98.32(8) . .
C30 Ru2 C22 94.38(9) . .
C30 Ru2 C2 124.20(9) . .
C30 Ru2 C3 98.22(9) . .
C30 Ru2 C29 39.83(9) . .
C30 Ru2 C21 81.65(9) . .
C31 C36 C21 118.2(2) . .
C31 C36 C35 119.7(2) . .
C35 C36 C21 121.9(2) . .
Ru1 N1 Ru2 78.07(6) . .
C2 N1 Ru1 115.79(17) . .
C2 N1 Ru2 73.96(13) . .
C2 N1 C1 115.3(2) . .
C1 N1 Ru1 127.70(16) . .
C1 N1 Ru2 126.76(15) . .
Ru1 N2 Ru2 78.05(6) . .
C3 N2 Ru1 115.86(17) . .
C3 N2 Ru2 73.85(13) . .
C3 N2 C4 115.6(2) . .
C4 N2 Ru1 127.62(15) . .
C4 N2 Ru2 125.80(14) . .
C15 C20 C5 116.89(19) . .
C19 C20 C15 119.7(2) . .
C19 C20 C5 123.1(2) . .
C7 C12 C13 117.15(19) . .
C11 C12 C13 123.3(2) . .
C11 C12 C7 119.6(2) . .
C7 C6 Ru1 112.45(14) . .
C5 C6 Ru1 69.39(12) . .
C5 C6 C7 119.74(19) . .
C12 C13 Ru1 112.27(14) . .
C14 C13 Ru1 69.28(12) . .
C14 C13 C12 119.17(19) . .
C28 C23 C22 116.5(2) . .
C28 C23 C24 120.0(2) . .
C24 C23 C22 123.5(2) . .
C20 C15 C14 117.19(19) . .
C16 C15 C20 119.8(2) . .
C16 C15 C14 122.7(2) . .
C12 C7 C6 117.53(19) . .
C8 C7 C12 119.4(2) . .
C8 C7 C6 123.0(2) . .
C23 C28 C27 119.5(2) . .
C23 C28 C29 116.99(19) . .
C27 C28 C29 123.5(2) . .
C20 C5 Ru1 111.48(15) . .
C6 C5 Ru1 71.30(12) . .
C6 C5 C20 123.39(19) . .
C13 C14 Ru1 71.70(12) . .
C13 C14 C15 122.76(19) . .
C15 C14 Ru1 111.59(14) . .
C23 C22 Ru2 112.98(15) . .
C21 C22 Ru2 69.87(13) . .
C21 C22 C23 121.1(2) . .
N1 C2 Ru2 69.49(12) . .
C3 C2 Ru2 71.72(14) . .
C3 C2 N1 115.5(2) . .
C17 C16 C15 120.2(2) . .
C25 C24 C23 120.2(2) . .
C9 C8 C7 120.6(2) . .
N2 C3 Ru2 69.67(12) . .
N2 C3 C2 115.6(2) . .
C2 C3 Ru2 72.20(14) . .
C26 C27 C28 120.4(2) . .
C28 C29 Ru2 112.56(15) . .
C30 C29 Ru2 69.87(13) . .
C30 C29 C28 121.25(19) . .
C10 C11 C12 120.5(2) . .
C20 C19 C18 120.0(2) . .
C36 C31 C30 116.8(2) . .
C36 C31 C32 120.1(2) . .
C32 C31 C30 122.8(2) . .
C17 C18 C19 120.1(2) . .
C36 C21 Ru2 110.28(17) . .
C22 C21 Ru2 70.20(12) . .
C22 C21 C36 122.9(2) . .
C26 C25 C24 120.0(2) . .
C29 C30 Ru2 70.30(12) . .
C29 C30 C31 122.4(2) . .
C31 C30 Ru2 111.20(17) . .
C34 C35 C36 120.2(3) . .
C9 C10 C11 120.0(2) . .
C31 C32 C33 119.9(3) . .
C18 C17 C16 120.1(2) . .
C10 C9 C8 119.9(2) . .
C25 C26 C27 119.9(2) . .
C33 C34 C35 120.1(2) . .
C34 C33 C32 120.0(3) . .
O5 K3 O5 180.0 . 2_655
O5 K3 C43 101.49(11) 2_655 2_655
O5 K3 C43 78.51(11) . 2_655
O5 K3 C43 101.49(11) . .
O5 K3 C43 78.51(11) 2_655 .
O3 K3 O5 60.82(5) 2_655 .
O3 K3 O5 119.18(5) . .
O3 K3 O5 119.17(5) 2_655 2_655
O3 K3 O5 60.82(5) . 2_655
O3 K3 O3 180.0 . 2_655
O3 K3 C43 102.61(15) 2_655 .
O3 K3 C43 102.61(15) . 2_655
O3 K3 C43 77.39(15) . .
O3 K3 C43 77.39(15) 2_655 2_655
O4 K3 O5 120.31(5) . 2_655
O4 K3 O5 120.31(5) 2_655 .
O4 K3 O5 59.69(5) 2_655 2_655
O4 K3 O5 59.69(5) . .
O4 K3 O3 61.03(5) . .
O4 K3 O3 118.98(5) 2_655 .
O4 K3 O3 118.97(5) . 2_655
O4 K3 O3 61.02(5) 2_655 2_655
O4 K3 O4 180.0 2_655 .
O4 K3 C43 101.02(13) 2_655 2_655
O4 K3 C43 101.02(13) . .
O4 K3 C43 78.98(13) . 2_655
O4 K3 C43 78.98(13) 2_655 .
O2 K3 O5 79.04(10) . .
O2 K3 O5 79.04(10) 2_655 2_655
O2 K3 O5 100.96(10) 2_655 .
O2 K3 O5 100.96(10) . 2_655
O2 K3 O3 93.76(16) 2_655 2_655
O2 K3 O3 93.76(16) . .
O2 K3 O3 86.24(16) . 2_655
O2 K3 O3 86.23(16) 2_655 .
O2 K3 O4 95.01(12) . .
O2 K3 O4 95.01(12) 2_655 2_655
O2 K3 O4 84.99(12) 2_655 .
O2 K3 O4 84.99(12) . 2_655
O2 K3 O2 180.0 2_655 .
O2 K3 C43 23.32(16) 2_655 2_655
O2 K3 C43 156.69(16) . 2_655
O2 K3 C43 156.69(16) 2_655 .
O2 K3 C43 23.31(16) . .
C43 K3 C43 180.0 . 2_655
O2A K3 O5 84.01(16) . .
O2A K3 O5 95.99(16) 2_655 .
O2A K3 O5 84.01(16) 2_655 2_655
O2A K3 O5 95.99(16) . 2_655
O2A K3 O3 81.1(3) 2_655 2_655
O2A K3 O3 81.1(3) . .
O2A K3 O3 98.9(3) . 2_655
O2A K3 O3 98.9(3) 2_655 .
O2A K3 O4 87.47(19) . .
O2A K3 O4 92.53(19) . 2_655
O2A K3 O4 92.53(19) 2_655 .
O2A K3 O4 87.47(19) 2_655 2_655
O2A K3 O2A 180.0 2_655 .
C37 O5 K3 113.65(13) . .
C37 O5 C38 112.79(19) . .
C38 O5 K3 113.62(13) . .
C42 O3 K3 110.66(13) . .
C42 O3 C1A 112.31(18) . .
C1A O3 K3 112.80(14) . .
C40 O4 K3 112.97(13) . .
C39 O4 K3 116.42(13) . .
C39 O4 C40 112.18(18) . .
O5 C37 C42 107.53(19) . 2_655
O3 C42 C37 108.58(19) . 2_655
O5 C38 C39 107.8(2) . .
O4 C40 C1A 107.6(2) . .
O4 C39 C38 108.8(2) . .
C47 O1 C50 107.8(4) . .
C49 C48 C47 103.1(4) . .
O1 C47 C48 106.4(4) . .
C50 C49 C48 99.2(5) . .
O1 C50 C49 107.0(5) . .
C46 O2 K3 127.2(4) . .
C46 O2 C43 109.3(8) . .
C43 O2 K3 106.8(3) . .
O2 C46 C45 110.2(10) . .
O2 C43 K3 49.9(3) . .
O2 C43 C44 99.2(5) . .
C44 C43 K3 107.5(5) . .
C46 C45 C44 107.8(7) . .
C45 C44 C43 100.6(7) . .
C45A C46A O2A 105(2) . .
C46A C45A C44A 102.6(11) . .
C43A C44A C45A 98.4(11) . .
C44A C43A O2A 110.1(9) . .
C46A O2A K3 135.6(12) . .
C43A O2A K3 118.3(6) . .
C43A O2A C46A 102.6(15) . .
C47A O1A C50A 112.5(15) . .
C49A C47A O1A 106.3(12) . .
C48A C50A O1A 107(2) . .
C47A C49A C48A 100.4(13) . .
C50A C48A C49A 92.5(17) . .
O3 C1A C40 108.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 Ru2 2.6943(2) .
Ru1 N1 2.1043(19) .
Ru1 N2 2.1077(19) .
Ru1 C6 2.148(2) .
Ru1 C13 2.156(2) .
Ru1 C5 2.122(2) .
Ru1 C14 2.124(2) .
Ru2 N1 2.1729(19) .
Ru2 N2 2.1708(19) .
Ru2 C22 2.122(2) .
Ru2 C2 2.230(2) .
Ru2 C3 2.224(2) .
Ru2 C29 2.122(2) .
Ru2 C21 2.117(2) .
Ru2 C30 2.116(2) .
C36 C31 1.384(4) .
C36 C21 1.498(3) .
C36 C35 1.404(3) .
N1 C2 1.382(3) .
N1 C1 1.463(3) .
N2 C3 1.377(3) .
N2 C4 1.469(3) .
C20 C15 1.397(3) .
C20 C5 1.489(3) .
C20 C19 1.392(3) .
C12 C13 1.493(3) .
C12 C7 1.397(3) .
C12 C11 1.395(3) .
C6 C7 1.489(3) .
C6 C5 1.436(3) .
C13 C14 1.429(3) .
C23 C28 1.393(3) .
C23 C22 1.488(3) .
C23 C24 1.396(3) .
C15 C14 1.486(3) .
C15 C16 1.396(3) .
C7 C8 1.396(3) .
C28 C27 1.395(3) .
C28 C29 1.493(3) .
C22 C21 1.447(3) .
C2 C3 1.379(4) .
C16 C17 1.390(3) .
C24 C25 1.391(3) .
C8 C9 1.393(4) .
C27 C26 1.391(3) .
C29 C30 1.443(3) .
C11 C10 1.393(4) .
C19 C18 1.400(4) .
C31 C30 1.495(3) .
C31 C32 1.397(3) .
C18 C17 1.383(4) .
C25 C26 1.387(4) .
C35 C34 1.388(4) .
C10 C9 1.382(4) .
C32 C33 1.401(4) .
C34 C33 1.384(5) .
K3 O5 2.8328(17) .
K3 O5 2.8328(17) 2_655
K3 O3 2.8145(17) .
K3 O3 2.8146(17) 2_655
K3 O4 2.7987(16) 2_655
K3 O4 2.7987(16) .
K3 O2 2.727(4) .
K3 O2 2.727(4) 2_655
K3 C43 3.413(6) .
K3 C43 3.413(6) 2_655
K3 O2A 2.741(6) 2_655
K3 O2A 2.741(6) .
O5 C37 1.423(3) .
O5 C38 1.425(3) .
O3 C42 1.422(3) .
O3 C1A 1.429(3) .
O4 C40 1.429(3) .
O4 C39 1.423(3) .
C37 C42 1.503(3) 2_655
C42 C37 1.503(3) 2_655
C38 C39 1.494(4) .
C40 C1A 1.500(4) .
O1 C47 1.413(6) .
O1 C50 1.415(7) .
C48 C47 1.522(6) .
C48 C49 1.504(7) .
C49 C50 1.487(9) .
O2 C46 1.398(7) .
O2 C43 1.411(8) .
C46 C45 1.472(17) .
C43 C44 1.749(13) .
C45 C44 1.474(15) .
C46A C45A 1.36(4) .
C46A O2A 1.403(14) .
C45A C44A 1.44(2) .
C44A C43A 1.301(13) .
C43A O2A 1.398(15) .
O1A C47A 1.42(2) .
O1A C50A 1.47(3) .
C47A C49A 1.367(19) .
C50A C48A 1.44(3) .
C49A C48A 1.85(3) .
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_4
Ru1 N1 C2 Ru2 67.80(11) .
Ru1 N1 C2 C3 11.1(3) .
Ru1 N2 C3 Ru2 -67.66(11) .
Ru1 N2 C3 C2 -10.3(3) .
Ru1 C6 C7 C12 -6.0(2) .
Ru1 C6 C7 C8 173.22(17) .
Ru1 C6 C5 C20 103.9(2) .
Ru1 C13 C14 C15 -104.4(2) .
Ru2 N1 C2 C3 -56.67(18) .
Ru2 N2 C3 C2 57.37(18) .
Ru2 C22 C21 C36 101.9(2) .
Ru2 C2 C3 N2 -56.04(17) .
Ru2 C29 C30 C31 -103.2(2) .
C36 C31 C30 Ru2 -8.8(3) .
C36 C31 C30 C29 70.7(3) .
C36 C31 C32 C33 1.8(4) .
C36 C35 C34 C33 1.9(4) .
N1 C2 C3 Ru2 55.50(17) .
N1 C2 C3 N2 -0.5(3) .
C20 C15 C14 Ru1 -8.4(2) .
C20 C15 C14 C13 73.1(3) .
C20 C15 C16 C17 2.3(3) .
C20 C19 C18 C17 1.0(3) .
C12 C13 C14 Ru1 104.65(18) .
C12 C13 C14 C15 0.3(3) .
C12 C7 C8 C9 -0.7(3) .
C12 C11 C10 C9 0.4(4) .
C6 C7 C8 C9 -179.9(2) .
C13 C12 C7 C6 0.6(3) .
C13 C12 C7 C8 -178.64(19) .
C13 C12 C11 C10 178.8(2) .
C23 C28 C27 C26 0.8(3) .
C23 C28 C29 Ru2 6.4(2) .
C23 C28 C29 C30 -73.1(3) .
C23 C22 C21 Ru2 -105.3(2) .
C23 C22 C21 C36 -3.5(3) .
C23 C24 C25 C26 0.0(4) .
C15 C20 C5 Ru1 12.2(2) .
C15 C20 C5 C6 -68.9(3) .
C15 C20 C19 C18 0.3(3) .
C15 C16 C17 C18 -0.9(3) .
C7 C12 C13 Ru1 5.1(2) .
C7 C12 C13 C14 -72.9(3) .
C7 C12 C11 C10 -1.1(3) .
C7 C6 C5 Ru1 -104.78(19) .
C7 C6 C5 C20 -0.9(3) .
C7 C8 C9 C10 0.0(3) .
C28 C23 C22 Ru2 -6.3(2) .
C28 C23 C22 C21 73.3(3) .
C28 C23 C24 C25 -0.3(3) .
C28 C27 C26 C25 -1.1(4) .
C28 C29 C30 Ru2 104.8(2) .
C28 C29 C30 C31 1.6(3) .
C5 C20 C15 C14 -2.5(3) .
C5 C20 C15 C16 -176.41(19) .
C5 C20 C19 C18 174.4(2) .
C5 C6 C7 C12 72.3(3) .
C5 C6 C7 C8 -108.5(2) .
C14 C15 C16 C17 -171.2(2) .
C22 C23 C28 C27 177.7(2) .
C22 C23 C28 C29 0.0(3) .
C22 C23 C24 C25 -177.9(2) .
C16 C15 C14 Ru1 165.22(17) .
C16 C15 C14 C13 -113.2(2) .
C24 C23 C28 C27 0.0(3) .
C24 C23 C28 C29 -177.7(2) .
C24 C23 C22 Ru2 171.30(18) .
C24 C23 C22 C21 -109.1(3) .
C24 C25 C26 C27 0.8(4) .
C27 C28 C29 Ru2 -171.25(17) .
C27 C28 C29 C30 109.3(3) .
C29 C28 C27 C26 178.3(2) .
C11 C12 C13 Ru1 -174.79(17) .
C11 C12 C13 C14 107.3(2) .
C11 C12 C7 C6 -179.54(19) .
C11 C12 C7 C8 1.2(3) .
C11 C10 C9 C8 0.2(4) .
C19 C20 C15 C14 171.89(19) .
C19 C20 C15 C16 -2.0(3) .
C19 C20 C5 Ru1 -161.98(17) .
C19 C20 C5 C6 116.8(2) .
C19 C18 C17 C16 -0.7(4) .
C31 C36 C21 Ru2 10.7(3) .
C31 C36 C21 C22 -68.3(3) .
C31 C36 C35 C34 -0.9(4) .
C31 C32 C33 C34 -0.8(4) .
C21 C36 C31 C30 -1.3(3) .
C21 C36 C31 C32 -176.0(2) .
C21 C36 C35 C34 174.0(2) .
C30 C31 C32 C33 -172.6(2) .
C35 C36 C31 C30 173.7(2) .
C35 C36 C31 C32 -0.9(4) .
C35 C36 C21 Ru2 -164.24(19) .
C35 C36 C21 C22 116.8(3) .
C35 C34 C33 C32 -1.1(4) .
C1 N1 C2 Ru2 -123.57(17) .
C1 N1 C2 C3 179.8(2) .
C32 C31 C30 Ru2 165.71(19) .
C32 C31 C30 C29 -114.8(3) .
C4 N2 C3 Ru2 122.45(17) .
C4 N2 C3 C2 179.81(19) .
K3 O5 C37 C42 46.8(2) 2_655
K3 O5 C38 C39 -52.9(2) .
K3 O3 C42 C37 -57.3(2) 2_655
K3 O3 C1A C40 49.7(2) .
K3 O4 C40 C1A 52.8(2) .
K3 O4 C39 C38 -46.1(2) .
K3 O2 C46 C45 -99.1(10) .
K3 O2 C43 C44 105.1(5) .
K3 C43 C44 C45 79.4(8) .
O5 C38 C39 O4 65.7(2) .
O4 C40 C1A O3 -69.6(2) .
C37 O5 C38 C39 175.92(19) .
C42 O3 C1A C40 175.59(19) .
C38 O5 C37 C42 178.02(19) 2_655
C40 O4 C39 C38 -178.45(19) .
C39 O4 C40 C1A -173.18(19) .
C48 C49 C50 O1 -39.5(6) .
C47 O1 C50 C49 26.6(7) .
C47 C48 C49 C50 36.7(6) .
C49 C48 C47 O1 -23.0(5) .
C50 O1 C47 C48 -1.7(6) .
O2 C46 C45 C44 -8.8(12) .
O2 C43 C44 C45 28.6(9) .
C46 O2 C43 K3 -140.9(7) .
C46 O2 C43 C44 -35.8(7) .
C46 C45 C44 C43 -12.0(11) .
C43 O2 C46 C45 31.5(9) .
C46A C45A C44A C43A 46.1(15) .
C45A C46A O2A K3 -143.3(15) .
C45A C46A O2A C43A 14.0(16) .
C45A C44A C43A O2A -38.3(13) .
C44A C43A O2A K3 179.2(8) .
C44A C43A O2A C46A 17.0(15) .
O2A C46A C45A C44A -36.8(15) .
O1A C47A C49A C48A -34.3(15) .
O1A C50A C48A C49A -36(2) .
C47A O1A C50A C48A 22(3) .
C47A C49A C48A C50A 45.2(19) .
C50A O1A C47A C49A 13(2) .
C1A O3 C42 C37 175.68(19) 2_655
