# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_mo_b3207_0m
_database_code_depnum_ccdc_archive 'CCDC 2336908'
loop_
_audit_author_name
_audit_author_address
'Annika Schmidt'
;Technische Universitaet Dortmund 
Germany
;
_audit_update_record             
;
2024-11-22 deposited with the CCDC.	2024-11-27 downloaded from the CCDC.
;
_audit_creation_date             2024-11-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C136 H124 Na8 O48 Ru4 S8, 2(C H4 O), 0.5[CH4O]'
_chemical_formula_sum            'C139.25 H137 Na8 O51.25 Ru4 S8'
_chemical_formula_weight         3475.16
_chemical_melting_point          ?
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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.6295(5)
_cell_length_b                   19.7444(6)
_cell_length_c                   26.6859(10)
_cell_angle_alpha                80.3110(10)
_cell_angle_beta                 84.209(2)
_cell_angle_gamma                87.5740(10)
_cell_volume                     7557.0(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9544
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.12
_cell_measurement_theta_min      2.33
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.841
_exptl_absorpt_coefficient_mu    0.611
_exptl_absorpt_correction_T_max  0.5640
_exptl_absorpt_correction_T_min  0.5114
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1002 before and 0.0553 after correction.
The Ratio of minimum to maximum transmission is 0.9067.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.527
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3549
_exptl_crystal_size_max          0.293
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.154
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            345772
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.726
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker D8 VENTURE area detector'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_detector_type            'CPAD PHOTON II area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'HELIOS mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                33828
_reflns_number_total             42728
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.677
_refine_diff_density_min         -0.792
_refine_diff_density_rms         0.112
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2396
_refine_ls_number_reflns         42728
_refine_ls_number_restraints     2404
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0630
_refine_ls_restrained_S_all      1.068
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0634P)²+21.9869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1502
_refine_ls_wR_factor_ref         0.1612
_refine_special_details          ?
_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, All C(H,H,H,H,H,H) groups, All O(H) groups, All O(H,H)
  groups
2. Restrained distances
 S2-O16 \\sim S2-O16A \\sim S2-O17 \\sim S2-O17A \\sim S2-O18 \\sim S2-O18A
 with sigma of 0.02
 S7-O31 \\sim S7-O31A \\sim S7-O32 \\sim S7-O32A \\sim S7-O33 \\sim S7-O33A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1N \\sim O41B: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
C1O \\sim O41: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 1*[Sof(O41B)+Sof(H41B)+Sof(C1N)+Sof(H1NA)+Sof(H1NB)+Sof(H1NC)]+1*[Sof(O41A)+
 Sof(H41A)+Sof(C129)+Sof(H12P)+Sof(H12Q)+Sof(H12R)]+1*[Sof(O41)+Sof(H41)+
 Sof(C1O)+Sof(H1OA)+Sof(H1OB)+Sof(H1OC)]=1 with esd of 0
 Sof(Na3)=Sof(Na7)=Sof(O12A)=Sof(O31)=Sof(O32A)=Sof(O33A)=Sof(O35A)=Sof(O36A)=
 Sof(C1A)=Sof(H1A)=Sof(C1B)=Sof(H1B)=Sof(C1C)=Sof(H1C)=Sof(C1D)=Sof(H1D)=
 Sof(C1E)=Sof(H1E)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=Sof(C97)=Sof(H97)=
 Sof(C98)=Sof(H98)=Sof(C105)=Sof(C106)=Sof(H106)=Sof(C107)=Sof(H107)=Sof(C108)=
 Sof(H108)=Sof(C109)=Sof(H109)=Sof(C110)=Sof(H110)=Sof(H40B)=Sof(C128)=
 Sof(H12M)=Sof(H12N)=Sof(H12O)=Sof(H54B)=Sof(C142)=Sof(H14A)=Sof(H14B)=
 Sof(H14C)=1-FVAR(1)
 Sof(Na3A)=Sof(Na7A)=Sof(O12)=Sof(O31A)=Sof(O32)=Sof(O33)=Sof(O35)=Sof(O36)=
 Sof(C1F)=Sof(C1G)=Sof(H1G)=Sof(C1H)=Sof(H1H)=Sof(C1I)=Sof(H1I)=Sof(C1J)=
 Sof(H1J)=Sof(C1K)=Sof(H1K)=Sof(C94A)=Sof(H94A)=Sof(C95A)=Sof(H95A)=Sof(C97A)=
 Sof(H97A)=Sof(C98A)=Sof(H98A)=Sof(C100)=Sof(H100)=Sof(C101)=Sof(H101)=
 Sof(C102)=Sof(H102)=Sof(C103)=Sof(H103)=Sof(C104)=Sof(H104)=Sof(H40A)=Sof(C1P)=
 Sof(H1PA)=Sof(H1PB)=Sof(H1PC)=Sof(H54A)=Sof(C146)=Sof(H14D)=Sof(H14E)=
 Sof(H14F)=FVAR(1)
 Sof(S1)=Sof(S4)=Sof(O13A)=Sof(O14A)=Sof(O15A)=Sof(O16)=Sof(O17)=Sof(O18)=
 Sof(O22)=Sof(O23)=Sof(O24)=Sof(O38)=Sof(H38)=Sof(O45)=Sof(H45)=Sof(O47)=
 Sof(H47)=Sof(C1L)=Sof(H1LA)=Sof(H1LB)=Sof(H1LC)=Sof(C1M)=Sof(H1MA)=Sof(H1MB)=
 Sof(H1MC)=Sof(H12D)=Sof(H12E)=Sof(H12F)=1-FVAR(2)
 Sof(S1A)=Sof(S4A)=Sof(O13)=Sof(O14)=Sof(O15)=Sof(O16A)=Sof(O17A)=Sof(O18A)=
 Sof(O22A)=Sof(O23A)=Sof(O24A)=Sof(O38A)=Sof(H38A)=Sof(O45A)=Sof(H45A)=
 Sof(O47A)=Sof(H47A)=Sof(H12G)=Sof(H12H)=Sof(H12I)=Sof(C133)=Sof(H13D)=
 Sof(H13E)=Sof(H13F)=Sof(C135)=Sof(H13J)=Sof(H13K)=Sof(H13L)=FVAR(2)
 Sof(O41B)=Sof(H41B)=Sof(C1N)=Sof(H1NA)=Sof(H1NB)=Sof(H1NC)=FVAR(3)
 Sof(O41A)=Sof(H41A)=Sof(C129)=Sof(H12P)=Sof(H12Q)=Sof(H12R)=FVAR(4)
 Sof(O41)=Sof(H41)=Sof(C1O)=Sof(H1OA)=Sof(H1OB)=Sof(H1OC)=FVAR(5)
 Fixed Sof: Na9(0.25) Na9A(0.25) O48(0.6) H48(0.6) O49(0.4) H49(0.4) O50(0.25)
 H50(0.25) C136(0.6) H13M(0.6) H13N(0.6) H13O(0.6) C137(0.4) H13P(0.4)
 H13Q(0.4) H13R(0.4) C138(0.25) H13S(0.25) H13T(0.25) H13U(0.25) O42(0.5)
 H42A(0.5) O52(0.5) H52A(0.5) C130(0.5) H13V(0.5) H13W(0.5) H13X(0.5) C140(0.5)
 H14G(0.5) H14H(0.5) H14I(0.5)
6.a Me refined with riding coordinates:
 C132(H13A,H13B,H13C), C137(H13P,H13Q,H13R), C130(H13V,H13W,H13X)
6.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C1B(H1B), C1C(H1C), C1D(H1D), C1E(H1E), C1G(H1G), C1H(H1H),
 C1I(H1I), C1J(H1J), C1K(H1K), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21), C22(H22),
  C23(H23), C25(H25), C26(H26), C28(H28), C29(H29), C36(H36), C37(H37A),
 C39(H39A), C40(H40), C42(H42), C43(H43), C44(H44A), C45(H45B), C46(H46A),
 C48(H48A), C49(H49A), C50(H50A), C51(H51), C52(H52), C54(H54), C55(H55),
 C57(H57), C58(H58), C65(H65), C66(H66), C68(H68), C69(H69), C71(H71), C72(H72),
  C73(H73), C74(H74), C75(H75), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C83(H83), C84(H84), C86(H86), C87(H87), C94(H94), C94A(H94A),
 C95(H95), C95A(H95A), C97(H97), C97A(H97A), C98(H98), C98A(H98A), C100(H100),
 C101(H101), C102(H102), C103(H103), C104(H104), C106(H106), C107(H107),
 C108(H108), C109(H109), C110(H110), C112(H112), C113(H113), C115(H115),
 C116(H116)
6.c Tetrahedral OH refined with riding coordinates:
 O2(H2), O4(H4), O37(H37), O38(H38), O38A(H38A), O44(H44), O45(H45),
 O45A(H45A), O46(H46), O47(H47), O47A(H47A), O48(H48), O49(H49), O50(H50),
 O40(H40B), O40(H40A), O41(H41), O41A(H41A), O41B(H41B), O42(H42A), O43(H43A),
 O52(H52A), O51(H51A), O54(H54B), O54(H54A)
6.d Idealised Me refined as rotating group:
 C1L(H1LA,H1LB,H1LC), C1M(H1MA,H1MB,H1MC), C125(H12A,H12B,H12C), C126(H12D,
 H12E,H12F), C126(H12G,H12H,H12I), C127(H12J,H12K,H12L), C133(H13D,H13E,H13F),
 C134(H13G,H13H,H13I), C135(H13J,H13K,H13L), C136(H13M,H13N,H13O), C138(H13S,
 H13T,H13U), C1N(H1NA,H1NB,H1NC), C1O(H1OA,H1OB,H1OC), C1P(H1PA,H1PB,H1PC),
 C128(H12M,H12N,H12O), C129(H12P,H12Q,H12R), C131(H13Y,HB,HC), C140(H14G,H14H,
 H14I), C139(H13Z,HD,HE), C141(H14J,H14K,H14L), C142(H14A,H14B,H14C), C146(H14D,
 H14E,H14F)
6.e Idealised tetrahedral OH refined as rotating group:
 O39(H39), O53(H53)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.30390(2) 0.87442(2) 0.60612(2) 0.02424(6) Uani 1 1 d . . . . .
H H 0.361(5) 0.843(3) 0.659(3) 0.08(2) Uiso 1 1 d . . . . .
Ru2 Ru 0.34013(2) 0.81836(2) 0.72129(2) 0.02760(7) Uani 1 1 d . . . . .
Ru3 Ru 0.82682(2) 0.66987(2) 0.77122(2) 0.02235(6) Uani 1 1 d . . . . .
HA H 0.840(3) 0.621(2) 0.8308(18) 0.041(13) Uiso 1 1 d . . . . .
Ru4 Ru 0.77656(2) 0.60734(2) 0.88841(2) 0.02838(7) Uani 1 1 d . . . . .
S1 S 0.69650(17) 0.68480(14) 0.45797(11) 0.0324(5) Uani 0.691(4) 1 d . . P A 1
S1A S 0.6651(4) 0.6789(3) 0.4521(2) 0.0289(10) Uani 0.309(4) 1 d . . P A 2
S2 S 0.32702(8) 1.19404(6) 0.72397(5) 0.0428(2) Uani 1 1 d D . . . .
S3 S 0.64626(9) 1.10759(6) 0.77131(5) 0.0432(2) Uani 1 1 d . . . . .
S4 S 0.5212(2) 0.5046(2) 0.60045(19) 0.0356(7) Uani 0.691(4) 1 d . . P A 1
S4A S 0.5211(9) 0.4916(6) 0.6092(5) 0.061(3) Uani 0.309(4) 1 d . . P A 2
S5 S 0.85948(8) 0.98699(5) 0.89924(4) 0.0399(2) Uani 1 1 d . . . . .
S6 S 1.19087(9) 0.38947(5) 0.73057(5) 0.0466(3) Uani 1 1 d . . . . .
S7 S 1.08282(12) 0.84314(6) 1.00180(7) 0.0687(5) Uani 1 1 d D . . . .
S8 S 0.89048(9) 0.25655(6) 0.80919(6) 0.0504(3) Uani 1 1 d . . . . .
Na1 Na 0.60530(13) 0.64447(11) 0.34472(8) 0.0529(5) Uani 1 1 d . . . . .
Na2 Na 0.83041(15) 0.69917(11) 0.35128(9) 0.0578(5) Uani 1 1 d . . . . .
Na3 Na 0.6274(4) 0.5073(3) 0.4814(2) 0.0681(15) Uani 0.508(4) 1 d . . P A 2
Na3A Na 0.6663(3) 0.5268(2) 0.4798(2) 0.0422(11) Uani 0.492(4) 1 d . . P A 1
Na5 Na 0.76809(17) 0.12130(9) 0.85294(8) 0.0552(5) Uani 1 1 d . . . . .
Na6 Na 1.02467(15) 0.11528(9) 0.87704(10) 0.0584(5) Uani 1 1 d . . . . .
Na7 Na 1.0918(9) 0.2207(6) 0.7620(5) 0.077(3) Uani 0.508(4) 1 d . . P A 2
Na7A Na 1.1076(6) 0.2282(5) 0.7743(4) 0.0529(19) Uani 0.492(4) 1 d . . P A 1
Na8 Na 1.000000 0.000000 1.000000 0.0540(7) Uani 1 2 d S . P . .
Na9 Na 0.6445(6) 1.0277(5) 0.9659(3) 0.0565(19) Uani 0.25 1 d . . P B 2
Na9A Na 0.6284(6) 1.0491(4) 0.9192(3) 0.0543(18) Uani 0.25 1 d . . P B 1
O1 O 0.51992(17) 0.92434(12) 0.60565(9) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.55576(17) 0.81794(12) 0.66413(9) 0.0267(5) Uani 1 1 d . . . . .
H2 H 0.531602 0.850469 0.644966 0.040 Uiso 1 1 calc R U . . .
O3 O 1.02327(17) 0.68054(11) 0.82815(9) 0.0242(5) Uani 1 1 d . . . . .
O4 O 1.00055(19) 0.56459(13) 0.87808(11) 0.0333(6) Uani 1 1 d . . . . .
H4 H 1.006289 0.604131 0.860802 0.050 Uiso 1 1 calc R U . . .
O5 O 0.2477(3) 0.72919(16) 0.60159(13) 0.0489(8) Uani 1 1 d . . . . .
O6 O 0.1237(2) 0.91835(19) 0.66008(13) 0.0498(8) Uani 1 1 d . . . . .
O7 O 0.1619(2) 0.74536(17) 0.72113(12) 0.0450(7) Uani 1 1 d . . . . .
O8 O 0.2342(3) 0.9430(2) 0.75105(19) 0.0829(15) Uani 1 1 d . . . . .
O9 O 0.7464(3) 0.55001(17) 0.73441(18) 0.0623(11) Uani 1 1 d . . . . .
O10 O 0.63741(19) 0.73842(15) 0.77942(11) 0.0345(6) Uani 1 1 d . . . . .
O11 O 0.6907(3) 0.74858(18) 0.89402(14) 0.0634(11) Uani 1 1 d . . . . .
O12 O 0.6037(8) 0.5613(7) 0.8590(4) 0.055(3) Uani 0.492(4) 1 d . . P A 1
O12A O 0.6180(6) 0.5556(6) 0.8361(4) 0.049(2) Uani 0.508(4) 1 d . . P A 2
O13 O 0.6089(9) 0.6192(6) 0.4652(5) 0.058(3) Uani 0.309(4) 1 d . . P A 2
O13A O 0.6438(4) 0.6482(3) 0.4279(3) 0.0638(16) Uani 0.691(4) 1 d . . P A 1
O14 O 0.7540(9) 0.6708(7) 0.4780(5) 0.050(3) Uani 0.309(4) 1 d . . P A 2
O14A O 0.7694(4) 0.7255(3) 0.4322(3) 0.078(2) Uani 0.691(4) 1 d . . P A 1
O15 O 0.6829(7) 0.7008(5) 0.3993(3) 0.035(2) Uani 0.309(4) 1 d . . P A 2
O15A O 0.7242(4) 0.6350(3) 0.4989(3) 0.0582(14) Uani 0.691(4) 1 d . . P A 1
O16 O 0.2357(3) 1.2226(2) 0.71699(18) 0.0449(11) Uani 0.691(4) 1 d D . P A 1
O16A O 0.2510(6) 1.1843(5) 0.7566(4) 0.044(2) Uani 0.309(4) 1 d D . P A 2
O17 O 0.3278(4) 1.1563(2) 0.77878(16) 0.0460(12) Uani 0.691(4) 1 d D . P A 1
O17A O 0.4158(6) 1.2036(5) 0.7411(5) 0.042(2) Uani 0.309(4) 1 d D . P A 2
O18 O 0.3999(4) 1.2384(3) 0.7090(2) 0.0492(12) Uani 0.691(4) 1 d D . P A 1
O18A O 0.3151(7) 1.2598(4) 0.6831(4) 0.043(2) Uani 0.309(4) 1 d D . P A 2
O19 O 0.6129(3) 1.15996(17) 0.73315(17) 0.0691(12) Uani 1 1 d . . . . .
O20 O 0.7432(3) 1.09597(16) 0.76584(14) 0.0512(8) Uani 1 1 d . . . . .
O21 O 0.6157(3) 1.1182(2) 0.82326(15) 0.0672(11) Uani 1 1 d . . . . .
O22 O 0.5970(8) 0.4615(8) 0.6215(7) 0.042(3) Uani 0.691(4) 1 d . . P A 1
O22A O 0.607(2) 0.463(2) 0.6228(16) 0.056(6) Uani 0.309(4) 1 d . . P A 2
O23 O 0.5491(4) 0.5407(3) 0.54855(19) 0.0448(12) Uani 0.691(4) 1 d . . P A 1
O23A O 0.5089(8) 0.5175(5) 0.5563(4) 0.035(2) Uani 0.309(4) 1 d . . P A 2
O24 O 0.4394(3) 0.4675(3) 0.6032(2) 0.0434(11) Uani 0.691(4) 1 d . . P A 1
O24A O 0.4362(9) 0.4495(5) 0.6314(5) 0.044(3) Uani 0.309(4) 1 d . . P A 2
O25 O 0.7605(3) 1.00087(18) 0.90471(14) 0.0539(9) Uani 1 1 d . . . . .
O26 O 0.9039(3) 1.04631(16) 0.86779(15) 0.0558(9) Uani 1 1 d . . . . .
O27 O 0.8971(3) 0.96423(17) 0.94651(15) 0.0626(11) Uani 1 1 d . . . . .
O28 O 1.2476(3) 0.37694(18) 0.77194(14) 0.0628(11) Uani 1 1 d . . . . .
O29 O 1.1207(3) 0.33852(18) 0.7334(2) 0.0808(14) Uani 1 1 d . . . . .
O30 O 1.2449(2) 0.39860(17) 0.68118(12) 0.0468(8) Uani 1 1 d . . . . .
O31 O 1.1706(10) 0.8125(11) 1.0177(6) 0.043(2) Uani 0.508(4) 1 d D . P A 2
O31A O 1.1573(13) 0.8120(14) 1.0309(7) 0.075(7) Uani 0.492(4) 1 d D . P A 1
O32 O 1.0214(12) 0.8806(9) 1.0326(7) 0.076(4) Uani 0.492(4) 1 d D . P A 1
O32A O 1.0151(14) 0.8662(10) 1.0410(7) 0.080(5) Uani 0.508(4) 1 d D . P A 2
O33 O 1.1158(7) 0.8854(5) 0.9472(3) 0.056(3) Uiso 0.492(4) 1 d D . P A 1
O33A O 1.0923(6) 0.8962(3) 0.9638(4) 0.0516(19) Uani 0.508(4) 1 d D . P A 2
O34 O 0.7998(3) 0.2369(2) 0.8081(2) 0.0754(13) Uani 1 1 d . . . . .
O35 O 0.9175(8) 0.2851(5) 0.7503(4) 0.069(3) Uani 0.492(4) 1 d . . P A 1
O35A O 0.9510(7) 0.2644(4) 0.7678(4) 0.059(2) Uani 0.508(4) 1 d . . P A 2
O36 O 0.9668(5) 0.2172(4) 0.8280(4) 0.0566(19) Uani 0.492(4) 1 d . . P A 1
O36A O 0.9143(6) 0.1971(3) 0.8512(3) 0.0597(18) Uani 0.508(4) 1 d . . P A 2
O37 O 0.9516(4) 0.7841(4) 0.3309(2) 0.112(2) Uani 1 1 d . . . . .
H37 H 0.952000 0.740961 0.337630 0.168 Uiso 1 1 calc R U . . .
O38 O 0.9469(5) 0.6238(4) 0.3884(3) 0.083(2) Uani 0.691(4) 1 d . . P A 1
H38 H 0.946193 0.592914 0.370252 0.124 Uiso 0.691(4) 1 calc R U P A 1
O38A O 0.8992(11) 0.6473(11) 0.4163(7) 0.104(5) Uani 0.309(4) 1 d . . P A 2
H38A H 0.873991 0.635067 0.392419 0.156 Uiso 0.309(4) 1 calc R U P A 2
O39 O 0.5990(4) 0.4013(3) 0.5085(2) 0.0942(16) Uani 1 1 d . . . . .
H39 H 0.640358 0.422932 0.518203 0.141 Uiso 1 1 calc R U . A 1
O44 O 0.6960(3) 0.1562(2) 0.92717(15) 0.0581(9) Uani 1 1 d . . . . .
H44 H 0.675018 0.131300 0.954213 0.087 Uiso 1 1 calc R U . . .
O45 O 1.1126(5) 0.0251(3) 0.9211(3) 0.0606(15) Uani 0.691(4) 1 d . . P A 1
H45 H 1.103529 -0.017269 0.924789 0.091 Uiso 0.691(4) 1 calc R U P A 1
O45A O 1.1393(18) 0.0177(12) 0.8887(12) 0.132(8) Uani 0.309(4) 1 d . . P A 2
H45A H 1.118083 -0.020747 0.887328 0.198 Uiso 0.309(4) 1 calc R U P A 2
O46 O 1.0580(3) 0.1094(2) 0.7864(2) 0.0809(13) Uani 1 1 d . . . . .
H46 H 1.025802 0.119665 0.761749 0.121 Uiso 1 1 calc R U . A 1
O47 O 1.1677(4) 0.1780(3) 0.8421(2) 0.0609(14) Uani 0.691(4) 1 d . . P A 1
H47 H 1.169169 0.138985 0.860378 0.091 Uiso 0.691(4) 1 calc R U P A 1
O47A O 1.1308(8) 0.2066(7) 0.8670(5) 0.055(3) Uani 0.309(4) 1 d . . P A 2
H47A H 1.126932 0.170164 0.888417 0.082 Uiso 0.309(4) 1 calc R U P A 2
O48 O 0.6436(8) 0.9120(6) 0.9843(4) 0.109(3) Uani 0.6 1 d . . P B 2
H48 H 0.619610 0.918020 0.956492 0.163 Uiso 0.6 1 calc R U P B 2
O49 O 0.5267(9) 1.0364(7) 0.9148(5) 0.084(3) Uani 0.4 1 d . . P B 1
H49 H 0.570957 1.013063 0.903455 0.126 Uiso 0.4 1 calc R U P B 1
O50 O 0.5504(13) 1.0601(10) 0.9568(7) 0.071(4) Uani 0.25 1 d . . P B 2
H50 H 0.549594 1.018129 0.969307 0.107 Uiso 0.25 1 calc R U P B 2
C1 C 0.4470(2) 0.92849(16) 0.58197(12) 0.0227(6) Uani 1 1 d . . . . .
C1A C 0.6539(6) 0.4377(4) 0.9372(4) 0.0396(17) Uani 0.508(4) 1 d . . P A 2
H1A H 0.663175 0.452622 0.901348 0.047 Uiso 0.508(4) 1 calc R U P A 2
C1B C 0.5887(7) 0.3889(5) 0.9564(4) 0.050(2) Uani 0.508(4) 1 d . . P A 2
H1B H 0.553742 0.370265 0.934098 0.060 Uiso 0.508(4) 1 calc R U P A 2
C1C C 0.5750(9) 0.3670(5) 1.0100(5) 0.048(2) Uani 0.508(4) 1 d . . P A 2
H1C H 0.531858 0.332556 1.023858 0.057 Uiso 0.508(4) 1 calc R U P A 2
C1D C 0.6229(10) 0.3949(6) 1.0408(5) 0.063(3) Uani 0.508(4) 1 d . . P A 2
H1D H 0.613802 0.380068 1.076624 0.076 Uiso 0.508(4) 1 calc R U P A 2
C1E C 0.6867(8) 0.4460(5) 1.0208(4) 0.053(2) Uani 0.508(4) 1 d . . P A 2
H1E H 0.714414 0.466446 1.045128 0.064 Uiso 0.508(4) 1 calc R U P A 2
C1F C 0.7392(9) 0.6033(7) 1.0129(5) 0.037(2) Uani 0.492(4) 1 d . . P A 1
C1G C 0.7833(9) 0.6062(6) 1.0559(4) 0.044(2) Uani 0.492(4) 1 d . . P A 1
H1G H 0.847429 0.596066 1.054612 0.053 Uiso 0.492(4) 1 calc R U P A 1
C1H C 0.7390(15) 0.6230(9) 1.1009(7) 0.067(4) Uani 0.492(4) 1 d . . P A 1
H1H H 0.769568 0.620751 1.130937 0.081 Uiso 0.492(4) 1 calc R U P A 1
C1I C 0.6458(12) 0.6437(7) 1.0991(6) 0.066(3) Uani 0.492(4) 1 d . . P A 1
H1I H 0.613438 0.659039 1.128010 0.079 Uiso 0.492(4) 1 calc R U P A 1
C1J C 0.6000(10) 0.6422(7) 1.0562(5) 0.067(3) Uani 0.492(4) 1 d . . P A 1
H1J H 0.536405 0.654426 1.056593 0.081 Uiso 0.492(4) 1 calc R U P A 1
C1K C 0.6474(8) 0.6226(5) 1.0120(4) 0.046(2) Uani 0.492(4) 1 d . . P A 1
H1K H 0.616880 0.622637 0.982261 0.055 Uiso 0.492(4) 1 calc R U P A 1
C1L C 1.1877(9) 0.2289(5) 0.8712(4) 0.079(3) Uani 0.691(4) 1 d . . P A 1
H1LA H 1.139881 0.229454 0.899622 0.119 Uiso 0.691(4) 1 calc R U P A 1
H1LB H 1.189322 0.274045 0.849309 0.119 Uiso 0.691(4) 1 calc R U P A 1
H1LC H 1.247454 0.218102 0.884574 0.119 Uiso 0.691(4) 1 calc R U P A 1
C1M C 1.2035(8) 0.0355(6) 0.9295(5) 0.086(3) Uani 0.691(4) 1 d . . P A 1
H1MA H 1.243503 0.033867 0.897985 0.129 Uiso 0.691(4) 1 calc R U P A 1
H1MB H 1.222927 -0.000590 0.956557 0.129 Uiso 0.691(4) 1 calc R U P A 1
H1MC H 1.207617 0.080494 0.939893 0.129 Uiso 0.691(4) 1 calc R U P A 1
C2 C 0.3692(2) 0.97710(17) 0.58796(13) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.3080(2) 0.97093(17) 0.54976(13) 0.0254(6) Uani 1 1 d . . . . .
C4 C 0.3399(3) 0.91403(17) 0.52492(13) 0.0255(6) Uani 1 1 d . . . . .
C5 C 0.4241(2) 0.88584(17) 0.54563(13) 0.0243(6) Uani 1 1 d . . . . .
C6 C 0.4870(2) 0.83407(17) 0.52515(13) 0.0245(6) Uani 1 1 d . . . . .
C7 C 0.5170(3) 0.8449(2) 0.47340(15) 0.0361(9) Uani 1 1 d . . . . .
H7 H 0.495077 0.884373 0.451994 0.043 Uiso 1 1 calc R U . . .
C8 C 0.5782(3) 0.7993(2) 0.45220(16) 0.0397(9) Uani 1 1 d . . . . .
H8 H 0.597327 0.807378 0.416661 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6111(3) 0.74221(18) 0.48326(15) 0.0333(8) Uani 1 1 d . . . . .
C10 C 0.5836(3) 0.7309(2) 0.53452(16) 0.0433(10) Uani 1 1 d . . . . .
H10 H 0.606339 0.691590 0.555807 0.052 Uiso 1 1 calc R U . . .
C11 C 0.5224(3) 0.7769(2) 0.55547(16) 0.0403(10) Uani 1 1 d . . . . .
H11 H 0.504519 0.769010 0.591156 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3018(3) 0.89679(19) 0.47890(14) 0.0285(7) Uani 1 1 d . . . . .
C13 C 0.3285(3) 0.9367(2) 0.43229(15) 0.0383(9) Uani 1 1 d . . . . .
H13 H 0.365930 0.975311 0.430899 0.046 Uiso 1 1 calc R U . . .
C14 C 0.3004(4) 0.9203(3) 0.38721(17) 0.0497(11) Uani 1 1 d . . . . .
H14 H 0.320648 0.946958 0.355247 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2442(4) 0.8663(3) 0.38891(19) 0.0534(12) Uani 1 1 d . . . . .
H15 H 0.224618 0.855612 0.358329 0.064 Uiso 1 1 calc R U . . .
C16 C 0.2163(5) 0.8278(3) 0.4350(2) 0.0703(18) Uani 1 1 d . . . . .
H16 H 0.176523 0.790635 0.436221 0.084 Uiso 1 1 calc R U . . .
C17 C 0.2452(4) 0.8421(3) 0.47988(19) 0.0574(14) Uani 1 1 d . . . . .
H17 H 0.226007 0.814153 0.511490 0.069 Uiso 1 1 calc R U . . .
C18 C 0.2321(3) 1.02033(18) 0.53387(14) 0.0284(7) Uani 1 1 d . . . . .
C19 C 0.2559(3) 1.0885(2) 0.51531(16) 0.0368(8) Uani 1 1 d . . . . .
H19 H 0.318488 1.100964 0.511847 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1883(3) 1.1382(2) 0.50189(19) 0.0450(10) Uani 1 1 d . . . . .
H20 H 0.204943 1.184348 0.489014 0.054 Uiso 1 1 calc R U . . .
C21 C 0.0973(3) 1.1205(2) 0.50733(19) 0.0455(10) Uani 1 1 d . . . . .
H21 H 0.050963 1.154516 0.498986 0.055 Uiso 1 1 calc R U . . .
C22 C 0.0735(3) 1.0529(2) 0.52496(17) 0.0388(9) Uani 1 1 d . . . . .
H22 H 0.010767 1.040681 0.528403 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1411(3) 1.0027(2) 0.53772(15) 0.0320(8) Uani 1 1 d . . . . .
H23 H 0.124443 0.956242 0.549078 0.038 Uiso 1 1 calc R U . . .
C24 C 0.3601(2) 1.02813(17) 0.62323(13) 0.0254(6) Uani 1 1 d . . . . .
C25 C 0.4369(3) 1.04981(18) 0.64297(13) 0.0266(7) Uani 1 1 d . . . . .
H25 H 0.495756 1.029840 0.635191 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4279(3) 1.10068(19) 0.67410(14) 0.0298(7) Uani 1 1 d . . . . .
H26 H 0.480348 1.115849 0.686905 0.036 Uiso 1 1 calc R U . . .
C27 C 0.3416(3) 1.12858(19) 0.68596(14) 0.0318(7) Uani 1 1 d . . . . .
C28 C 0.2646(3) 1.1065(2) 0.66793(15) 0.0342(8) Uani 1 1 d . . . . .
H28 H 0.205641 1.125452 0.676840 0.041 Uiso 1 1 calc R U . . .
C29 C 0.2740(3) 1.0565(2) 0.63674(15) 0.0316(8) Uani 1 1 d . . . . .
H29 H 0.220971 1.041440 0.624400 0.038 Uiso 1 1 calc R U . . .
C30 C 0.5022(2) 0.80215(17) 0.70606(13) 0.0249(6) Uani 1 1 d . . . . .
C31 C 0.4767(3) 0.84319(18) 0.74548(13) 0.0279(7) Uani 1 1 d . . . . .
C32 C 0.4223(3) 0.80051(19) 0.78644(14) 0.0310(7) Uani 1 1 d . . . . .
C33 C 0.4090(3) 0.73584(19) 0.77077(14) 0.0286(7) Uani 1 1 d . . . . .
C34 C 0.4539(3) 0.73762(18) 0.72003(14) 0.0274(7) Uani 1 1 d . . . . .
C35 C 0.4673(3) 0.67937(18) 0.69103(14) 0.0283(7) Uani 1 1 d . . . . .
C36 C 0.3945(3) 0.64146(19) 0.68177(16) 0.0331(8) Uani 1 1 d . . . . .
H36 H 0.333321 0.653237 0.693523 0.040 Uiso 1 1 calc R U . . .
C37 C 0.4108(3) 0.5866(2) 0.65546(17) 0.0368(8) Uani 1 1 d . . . . .
H37A H 0.360854 0.561420 0.648632 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5004(3) 0.56847(18) 0.63909(15) 0.0322(8) Uani 1 1 d . . . . .
C39 C 0.5736(3) 0.60453(19) 0.64916(15) 0.0323(8) Uani 1 1 d . . . . .
H39A H 0.634852 0.591315 0.638666 0.039 Uiso 1 1 calc R U . . .
C40 C 0.5570(3) 0.66027(19) 0.67477(15) 0.0321(8) Uani 1 1 d . . . . .
H40 H 0.607079 0.685581 0.681265 0.038 Uiso 1 1 calc R U . . .
C41 C 0.3677(3) 0.67427(19) 0.80371(15) 0.0318(7) Uani 1 1 d . . . . .
C42 C 0.2786(3) 0.6743(3) 0.82791(18) 0.0436(10) Uani 1 1 d . . . . .
H42 H 0.240892 0.714753 0.823028 0.052 Uiso 1 1 calc R U . . .
C43 C 0.2450(4) 0.6159(3) 0.8589(2) 0.0639(15) Uani 1 1 d . . . . .
H43 H 0.184613 0.616106 0.875680 0.077 Uiso 1 1 calc R U . . .
C44 C 0.2998(5) 0.5572(4) 0.8652(3) 0.096(3) Uani 1 1 d . . . . .
H44A H 0.276034 0.516590 0.885780 0.115 Uiso 1 1 calc R U . . .
C45 C 0.3878(5) 0.5562(3) 0.8424(3) 0.076(2) Uani 1 1 d . . . . .
H45B H 0.425447 0.515729 0.848244 0.092 Uiso 1 1 calc R U . . .
C46 C 0.4220(3) 0.6145(2) 0.81051(18) 0.0439(10) Uani 1 1 d . . . . .
H46A H 0.482178 0.613599 0.793487 0.053 Uiso 1 1 calc R U . . .
C47 C 0.4062(4) 0.8148(2) 0.83937(15) 0.0402(9) Uani 1 1 d . . . . .
C48 C 0.4810(5) 0.8130(3) 0.8668(2) 0.0613(14) Uani 1 1 d . . . . .
H48A H 0.540405 0.802899 0.851492 0.074 Uiso 1 1 calc R U . . .
C49 C 0.4706(7) 0.8258(4) 0.9168(2) 0.094(2) Uani 1 1 d . . . . .
H49A H 0.522852 0.824653 0.935425 0.113 Uiso 1 1 calc R U . . .
C50 C 0.3853(7) 0.8399(4) 0.9391(2) 0.091(2) Uani 1 1 d . . . . .
H50A H 0.378742 0.848077 0.973336 0.109 Uiso 1 1 calc R U . . .
C51 C 0.3098(6) 0.8424(3) 0.9131(2) 0.085(2) Uani 1 1 d . . . . .
H51 H 0.251077 0.852999 0.929021 0.102 Uiso 1 1 calc R U . . .
C52 C 0.3185(5) 0.8292(3) 0.8628(2) 0.0628(14) Uani 1 1 d . . . . .
H52 H 0.265713 0.830001 0.844642 0.075 Uiso 1 1 calc R U . . .
C53 C 0.5162(3) 0.90968(19) 0.74968(14) 0.0308(7) Uani 1 1 d . . . . .
C54 C 0.4650(3) 0.9588(2) 0.77365(15) 0.0362(8) Uani 1 1 d . . . . .
H54 H 0.402284 0.950971 0.785475 0.043 Uiso 1 1 calc R U . . .
C55 C 0.5048(3) 1.0185(2) 0.78025(16) 0.0406(9) Uani 1 1 d . . . . .
H55 H 0.469143 1.051934 0.795917 0.049 Uiso 1 1 calc R U . . .
C56 C 0.5965(3) 1.0297(2) 0.76411(15) 0.0363(8) Uani 1 1 d . . . . .
C57 C 0.6494(3) 0.9808(2) 0.74047(15) 0.0348(8) Uani 1 1 d . . . . .
H57 H 0.712561 0.988056 0.729540 0.042 Uiso 1 1 calc R U . . .
C58 C 0.6078(3) 0.92153(19) 0.73330(14) 0.0312(7) Uani 1 1 d . . . . .
H58 H 0.642973 0.888578 0.716859 0.037 Uiso 1 1 calc R U . . .
C59 C 0.9811(2) 0.69524(16) 0.78795(13) 0.0215(6) Uani 1 1 d . . . . .
C60 C 0.9774(2) 0.65413(17) 0.74749(13) 0.0247(6) Uani 1 1 d . . . . .
C61 C 0.9309(2) 0.69546(18) 0.70705(14) 0.0269(7) Uani 1 1 d . . . . .
C62 C 0.8967(2) 0.75828(17) 0.72427(13) 0.0235(6) Uani 1 1 d . . . . .
C63 C 0.9217(2) 0.75606(16) 0.77534(13) 0.0226(6) Uani 1 1 d . . . . .
C64 C 0.9056(3) 0.81222(16) 0.80628(14) 0.0254(7) Uani 1 1 d . . . . .
C65 C 0.8243(3) 0.85221(18) 0.80509(15) 0.0299(7) Uani 1 1 d . . . . .
H65 H 0.778343 0.842860 0.784648 0.036 Uiso 1 1 calc R U . . .
C66 C 0.8098(3) 0.90555(18) 0.83344(16) 0.0337(8) Uani 1 1 d . . . . .
H66 H 0.754473 0.932543 0.832269 0.040 Uiso 1 1 calc R U . . .
C67 C 0.8767(3) 0.91869(18) 0.86327(16) 0.0345(8) Uani 1 1 d . . . . .
C68 C 0.9581(3) 0.87997(19) 0.86499(17) 0.0379(9) Uani 1 1 d . . . . .
H68 H 1.003758 0.889528 0.885522 0.045 Uiso 1 1 calc R U . . .
C69 C 0.9722(3) 0.82682(18) 0.83630(16) 0.0331(8) Uani 1 1 d . . . . .
H69 H 1.027962 0.800350 0.837300 0.040 Uiso 1 1 calc R U . . .
C70 C 0.8641(2) 0.81839(18) 0.68870(14) 0.0275(7) Uani 1 1 d . . . . .
C71 C 0.7842(3) 0.8207(2) 0.66444(15) 0.0343(8) Uani 1 1 d . . . . .
H71 H 0.741662 0.784630 0.673815 0.041 Uiso 1 1 calc R U . . .
C72 C 0.7664(3) 0.8756(3) 0.62640(16) 0.0436(10) Uani 1 1 d . . . . .
H72 H 0.711317 0.877013 0.610179 0.052 Uiso 1 1 calc R U . . .
C73 C 0.8267(3) 0.9273(3) 0.61217(18) 0.0462(11) Uani 1 1 d . . . . .
H73 H 0.814607 0.963960 0.585540 0.055 Uiso 1 1 calc R U . . .
C74 C 0.9056(4) 0.9263(3) 0.6365(2) 0.0541(13) Uani 1 1 d . . . . .
H74 H 0.948002 0.962318 0.626730 0.065 Uiso 1 1 calc R U . . .
C75 C 0.9229(3) 0.8726(2) 0.6754(2) 0.0460(11) Uani 1 1 d . . . . .
H75 H 0.976050 0.873117 0.693065 0.055 Uiso 1 1 calc R U . . .
C76 C 0.9371(3) 0.6865(2) 0.65263(15) 0.0363(8) Uani 1 1 d . . . . .
C77 C 1.0202(4) 0.6974(3) 0.62423(18) 0.0508(11) Uani 1 1 d . . . . .
H77 H 1.072668 0.705320 0.640519 0.061 Uiso 1 1 calc R U . . .
C78 C 1.0287(5) 0.6971(3) 0.5717(2) 0.0681(16) Uani 1 1 d . . . . .
H78 H 1.086928 0.703828 0.552559 0.082 Uiso 1 1 calc R U . . .
C79 C 0.9534(5) 0.6871(4) 0.5479(2) 0.0720(16) Uani 1 1 d . . . . .
H79 H 0.959391 0.687157 0.512107 0.086 Uiso 1 1 calc R U . . .
C80 C 0.8703(5) 0.6772(3) 0.5748(2) 0.0657(15) Uani 1 1 d . . . . .
H80 H 0.818224 0.670586 0.557745 0.079 Uiso 1 1 calc R U . . .
C81 C 0.8606(4) 0.6765(3) 0.62756(19) 0.0513(12) Uani 1 1 d . . . . .
H81 H 0.802112 0.669336 0.646319 0.062 Uiso 1 1 calc R U . . .
C82 C 1.0299(2) 0.58928(17) 0.74319(14) 0.0261(7) Uani 1 1 d . . . . .
C83 C 1.1139(3) 0.57771(19) 0.76116(17) 0.0359(9) Uani 1 1 d . . . . .
H83 H 1.138747 0.611968 0.776527 0.043 Uiso 1 1 calc R U . . .
C84 C 1.1646(3) 0.5167(2) 0.75766(17) 0.0383(9) Uani 1 1 d . . . . .
H84 H 1.223129 0.509654 0.770513 0.046 Uiso 1 1 calc R U . . .
C85 C 1.1291(3) 0.46741(19) 0.73554(16) 0.0342(8) Uani 1 1 d . . . . .
C86 C 1.0453(3) 0.4798(3) 0.7143(3) 0.0609(15) Uani 1 1 d . . . . .
H86 H 1.022037 0.446825 0.697045 0.073 Uiso 1 1 calc R U . . .
C87 C 0.9963(3) 0.5405(3) 0.7186(2) 0.0559(14) Uani 1 1 d . . . . .
H87 H 0.939051 0.548727 0.704435 0.067 Uiso 1 1 calc R U . . .
C88 C 0.9232(3) 0.56212(18) 0.90748(15) 0.0320(7) Uani 1 1 d . . . . .
C89 C 0.8875(3) 0.60922(18) 0.94123(15) 0.0352(8) Uani 1 1 d . . . . .
C90 C 0.8039(3) 0.5808(2) 0.96880(15) 0.0397(9) Uani 1 1 d . . . . .
C91 C 0.7850(3) 0.51828(19) 0.95059(16) 0.0356(8) Uani 1 1 d . . . . .
C92 C 0.8567(3) 0.50899(18) 0.91054(15) 0.0310(7) Uani 1 1 d . . . . .
C93 C 0.8687(3) 0.44899(18) 0.88358(16) 0.0327(8) Uani 1 1 d . . . . .
C94 C 0.8582(6) 0.3807(4) 0.9154(3) 0.0389(18) Uani 0.508(4) 1 d . . P A 2
H94 H 0.844730 0.376784 0.951293 0.047 Uiso 0.508(4) 1 calc R U P A 2
C94A C 0.9540(7) 0.4202(5) 0.8722(5) 0.056(3) Uani 0.492(4) 1 d . . P A 1
H94A H 1.007435 0.439816 0.880597 0.067 Uiso 0.492(4) 1 calc R U P A 1
C95 C 0.8678(6) 0.3225(4) 0.8929(3) 0.0380(17) Uani 0.508(4) 1 d . . P A 2
H95 H 0.862854 0.277903 0.912845 0.046 Uiso 0.508(4) 1 calc R U P A 2
C95A C 0.9623(7) 0.3612(5) 0.8481(5) 0.061(3) Uani 0.492(4) 1 d . . P A 1
H95A H 1.021421 0.342482 0.839114 0.074 Uiso 0.492(4) 1 calc R U P A 1
C96 C 0.8858(3) 0.3316(2) 0.83768(19) 0.0393(9) Uani 1 1 d . . . . .
C97 C 0.9010(5) 0.3928(4) 0.8103(3) 0.0330(16) Uani 0.508(4) 1 d . . P A 2
H97 H 0.918591 0.396803 0.774674 0.040 Uiso 0.508(4) 1 calc R U P A 2
C97A C 0.8017(7) 0.3671(5) 0.8423(4) 0.050(2) Uani 0.492(4) 1 d . . P A 1
H97A H 0.749913 0.351981 0.828838 0.060 Uiso 0.492(4) 1 calc R U P A 1
C98 C 0.8917(5) 0.4513(3) 0.8327(3) 0.0308(15) Uani 0.508(4) 1 d . . P A 2
H98 H 0.901716 0.494763 0.811753 0.037 Uiso 0.508(4) 1 calc R U P A 2
C98A C 0.7933(7) 0.4250(5) 0.8667(4) 0.047(2) Uani 0.492(4) 1 d . . P A 1
H98A H 0.735097 0.447414 0.871487 0.056 Uiso 0.492(4) 1 calc R U P A 1
C99 C 0.7125(4) 0.4689(2) 0.97288(19) 0.0462(10) Uani 1 1 d . . . . .
C100 C 0.7475(6) 0.4022(4) 0.9912(4) 0.0380(18) Uani 0.492(4) 1 d . . P A 1
H100 H 0.811056 0.390432 0.986787 0.046 Uiso 0.492(4) 1 calc R U P A 1
C101 C 0.6825(7) 0.3549(5) 1.0160(4) 0.049(2) Uani 0.492(4) 1 d . . P A 1
H101 H 0.700159 0.307692 1.023866 0.059 Uiso 0.492(4) 1 calc R U P A 1
C102 C 0.5954(8) 0.3748(6) 1.0291(5) 0.050(3) Uani 0.492(4) 1 d . . P A 1
H102 H 0.552982 0.342735 1.047892 0.060 Uiso 0.492(4) 1 calc R U P A 1
C103 C 0.5684(7) 0.4433(5) 1.0146(4) 0.049(2) Uani 0.492(4) 1 d . . P A 1
H103 H 0.506666 0.457614 1.022679 0.059 Uiso 0.492(4) 1 calc R U P A 1
C104 C 0.6315(6) 0.4913(4) 0.9881(4) 0.0385(17) Uani 0.492(4) 1 d . . P A 1
H104 H 0.615418 0.538839 0.981583 0.046 Uiso 0.492(4) 1 calc R U P A 1
C105 C 0.7731(9) 0.6035(7) 1.0180(5) 0.043(2) Uani 0.508(4) 1 d . . P A 2
C106 C 0.8255(11) 0.5861(7) 1.0601(4) 0.057(3) Uani 0.508(4) 1 d . . P A 2
H106 H 0.883696 0.563322 1.056011 0.068 Uiso 0.508(4) 1 calc R U P A 2
C107 C 0.7924(13) 0.6021(9) 1.1072(5) 0.075(3) Uani 0.508(4) 1 d . . P A 2
H107 H 0.827222 0.591672 1.135776 0.091 Uiso 0.508(4) 1 calc R U P A 2
C108 C 0.7059(15) 0.6340(10) 1.1109(6) 0.075(4) Uani 0.508(4) 1 d . . P A 2
H108 H 0.681487 0.643742 1.143394 0.090 Uiso 0.508(4) 1 calc R U P A 2
C109 C 0.6556(11) 0.6516(8) 1.0721(6) 0.072(3) Uani 0.508(4) 1 d . . P A 2
H109 H 0.597484 0.674381 1.076268 0.087 Uiso 0.508(4) 1 calc R U P A 2
C110 C 0.6901(9) 0.6357(6) 1.0252(4) 0.057(2) Uani 0.508(4) 1 d . . P A 2
H110 H 0.654574 0.647676 0.996978 0.068 Uiso 0.508(4) 1 calc R U P A 2
C111 C 0.9353(3) 0.66888(19) 0.95308(15) 0.0369(9) Uani 1 1 d . . . . .
C112 C 0.8870(4) 0.7264(2) 0.96545(19) 0.0461(10) Uani 1 1 d . . . . .
H112 H 0.822461 0.730100 0.963332 0.055 Uiso 1 1 calc R U . . .
C113 C 0.9320(4) 0.7794(2) 0.98108(19) 0.0485(11) Uani 1 1 d . . . . .
H113 H 0.898031 0.818497 0.989900 0.058 Uiso 1 1 calc R U . . .
C114 C 1.0250(4) 0.7747(2) 0.98360(19) 0.0470(11) Uani 1 1 d . . . . .
C115 C 1.0755(4) 0.7178(2) 0.97005(19) 0.0493(11) Uani 1 1 d . . . . .
H115 H 1.140242 0.715163 0.971143 0.059 Uiso 1 1 calc R U . . .
C116 C 1.0305(4) 0.6654(2) 0.95500(17) 0.0429(10) Uani 1 1 d . . . . .
H116 H 1.064791 0.626609 0.945875 0.052 Uiso 1 1 calc R U . . .
C117 C 0.2685(3) 0.7839(2) 0.60352(15) 0.0350(8) Uani 1 1 d . . . . .
C118 C 0.1907(3) 0.8984(2) 0.64042(15) 0.0346(8) Uani 1 1 d . . . . .
C119 C 0.2294(3) 0.7729(2) 0.72038(15) 0.0325(8) Uani 1 1 d . . . . .
C120 C 0.2722(4) 0.8963(3) 0.7386(2) 0.0494(11) Uani 1 1 d . . . . .
C121 C 0.7760(3) 0.5944(2) 0.74914(18) 0.0376(9) Uani 1 1 d . . . . .
C122 C 0.7084(3) 0.71208(18) 0.77721(14) 0.0268(7) Uani 1 1 d . . . . .
C123 C 0.7228(4) 0.6962(2) 0.89034(17) 0.0442(10) Uani 1 1 d . . . . .
C124 C 0.6734(3) 0.5784(2) 0.8620(2) 0.0522(12) Uani 1 1 d . . . . .
C125 C 0.9604(7) 0.8117(5) 0.3768(4) 0.124(3) Uani 1 1 d . . . . .
H12A H 0.910083 0.795648 0.402592 0.185 Uiso 1 1 calc R U . . .
H12B H 0.957885 0.862045 0.369180 0.185 Uiso 1 1 calc R U . . .
H12C H 1.019346 0.796253 0.389889 0.185 Uiso 1 1 calc R U . . .
C126 C 0.9609(7) 0.5956(6) 0.4353(4) 0.121(3) Uani 1 1 d . . . . .
H12D H 1.000594 0.624917 0.449416 0.182 Uiso 0.691(4) 1 calc R U P A 1
H12E H 0.990724 0.550246 0.435046 0.182 Uiso 0.691(4) 1 calc R U P A 1
H12F H 0.901952 0.590659 0.456303 0.182 Uiso 0.691(4) 1 calc R U P A 1
H12G H 0.935877 0.550537 0.434645 0.182 Uiso 0.309(4) 1 calc R U P A 2
H12H H 0.970532 0.599647 0.470444 0.182 Uiso 0.309(4) 1 calc R U P A 2
H12I H 1.019701 0.600430 0.413998 0.182 Uiso 0.309(4) 1 calc R U P A 2
C127 C 0.6392(5) 0.3477(4) 0.4847(2) 0.0756(19) Uani 1 1 d . . . . .
H12J H 0.703536 0.340898 0.492036 0.113 Uiso 1 1 calc R U . . .
H12K H 0.636168 0.359480 0.447751 0.113 Uiso 1 1 calc R U . . .
H12L H 0.605872 0.305382 0.497790 0.113 Uiso 1 1 calc R U . . .
C132 C 0.6430(6) 0.2187(4) 0.9195(3) 0.085(2) Uani 1 1 d . . . . .
H13A H 0.615821 0.228966 0.952585 0.128 Uiso 1 1 calc R U . . .
H13B H 0.682829 0.256272 0.902742 0.128 Uiso 1 1 calc R U . . .
H13C H 0.594073 0.213972 0.897954 0.128 Uiso 1 1 calc R U . . .
C133 C 1.232(2) 0.0129(15) 0.8852(19) 0.140(15) Uani 0.309(4) 1 d . . P A 2
H13D H 1.254814 -0.003987 0.853684 0.210 Uiso 0.309(4) 1 calc R U P A 2
H13E H 1.251561 -0.019075 0.914658 0.210 Uiso 0.309(4) 1 calc R U P A 2
H13F H 1.256859 0.058320 0.884895 0.210 Uiso 0.309(4) 1 calc R U P A 2
C134 C 1.1116(5) 0.0495(3) 0.7806(3) 0.080(2) Uani 1 1 d . . . . .
H13G H 1.079852 0.009153 0.800001 0.120 Uiso 1 1 calc R U . . .
H13H H 1.171438 0.052593 0.793468 0.120 Uiso 1 1 calc R U . . .
H13I H 1.120566 0.045054 0.744416 0.120 Uiso 1 1 calc R U . . .
C135 C 1.1088(14) 0.2597(10) 0.8904(8) 0.063(4) Uani 0.309(4) 1 d . . P A 2
H13J H 1.054726 0.248990 0.914933 0.094 Uiso 0.309(4) 1 calc R U P A 2
H13K H 1.094789 0.299923 0.865180 0.094 Uiso 0.309(4) 1 calc R U P A 2
H13L H 1.160401 0.269583 0.908537 0.094 Uiso 0.309(4) 1 calc R U P A 2
C136 C 0.6840(10) 0.8545(7) 0.9905(6) 0.095(4) Uani 0.6 1 d . . P B 2
H13M H 0.699872 0.839991 0.957321 0.142 Uiso 0.6 1 calc R U P B 2
H13N H 0.643475 0.820839 1.012149 0.142 Uiso 0.6 1 calc R U P B 2
H13O H 0.740138 0.857635 1.007061 0.142 Uiso 0.6 1 calc R U P B 2
C137 C 0.4645(15) 1.0103(13) 0.9151(7) 0.101(7) Uani 0.4 1 d . . P B 1
H13P H 0.414942 1.043971 0.906561 0.152 Uiso 0.4 1 calc R U P B 1
H13Q H 0.472272 0.979195 0.889937 0.152 Uiso 0.4 1 calc R U P B 1
H13R H 0.448822 0.983764 0.949179 0.152 Uiso 0.4 1 calc R U P B 1
C138 C 0.4883(18) 1.0748(17) 0.9413(9) 0.074(7) Uani 0.25 1 d . . P B 2
H13S H 0.496491 1.117347 0.916551 0.111 Uiso 0.25 1 calc R U P B 2
H13T H 0.441100 1.082531 0.968663 0.111 Uiso 0.25 1 calc R U P B 2
H13U H 0.469057 1.038422 0.924088 0.111 Uiso 0.25 1 calc R U P B 2
Na4 Na 0.53692(15) 0.26895(9) 0.74007(8) 0.0529(5) Uani 1 1 d . . . . .
O40 O 0.4329(3) 0.36895(18) 0.74293(15) 0.0605(10) Uani 1 1 d . . . . .
H40B H 0.434041 0.340648 0.770159 0.091 Uiso 0.508(4) 1 calc R U P A 2
H40A H 0.441272 0.335079 0.765799 0.091 Uiso 0.492(4) 1 calc R U P A 1
O41 O 0.6377(11) 0.3148(9) 0.7845(6) 0.060(4) Uani 0.335(3) 1 d . U P C 3
H41 H 0.638574 0.277316 0.804745 0.090 Uiso 0.335(3) 1 calc R U P C 3
O41A O 0.6549(18) 0.3229(13) 0.7619(9) 0.066(6) Uani 0.291(3) 1 d . . P C 2
H41A H 0.660925 0.308446 0.792879 0.098 Uiso 0.291(3) 1 calc R U P C 2
O41B O 0.6888(11) 0.3103(7) 0.7448(7) 0.075(4) Uani 0.374(3) 1 d . U P C 1
H41B H 0.720096 0.296171 0.769416 0.112 Uiso 0.374(3) 1 calc R U P C 1
O42 O 0.4726(8) 0.2184(4) 0.8275(3) 0.078(2) Uani 0.5 1 d . . P C .
H42A H 0.491875 0.183300 0.815359 0.116 Uiso 0.5 1 calc R U P . .
O43 O 0.5562(2) 0.32210(17) 0.65235(14) 0.0493(8) Uani 1 1 d . . . . .
H43A H 0.522998 0.352956 0.637026 0.074 Uiso 1 1 calc R U . . .
O52 O 0.8972(6) 0.3453(5) 0.6750(4) 0.077(2) Uani 0.5 1 d . . P . .
H52A H 0.897018 0.387909 0.664460 0.115 Uiso 0.5 1 calc R U P . .
C1N C 0.7397(16) 0.3633(13) 0.7083(12) 0.113(8) Uani 0.374(3) 1 d . U P C 1
H1NA H 0.778293 0.388068 0.726764 0.170 Uiso 0.374(3) 1 calc R U P C 1
H1NB H 0.696036 0.395662 0.690800 0.170 Uiso 0.374(3) 1 calc R U P C 1
H1NC H 0.778527 0.341362 0.683210 0.170 Uiso 0.374(3) 1 calc R U P C 1
C1O C 0.6396(18) 0.3687(12) 0.8117(10) 0.097(8) Uani 0.335(3) 1 d . U P C 3
H1OA H 0.644933 0.412181 0.787791 0.146 Uiso 0.335(3) 1 calc R U P C 3
H1OB H 0.692375 0.362266 0.832005 0.146 Uiso 0.335(3) 1 calc R U P C 3
H1OC H 0.582737 0.369760 0.834383 0.146 Uiso 0.335(3) 1 calc R U P C 3
C1P C 0.4891(15) 0.4304(9) 0.7515(9) 0.082(5) Uani 0.492(4) 1 d . . P A 1
H1PA H 0.535507 0.442158 0.722458 0.123 Uiso 0.492(4) 1 calc R U P A 1
H1PB H 0.519633 0.417640 0.782900 0.123 Uiso 0.492(4) 1 calc R U P A 1
H1PC H 0.447769 0.470183 0.754466 0.123 Uiso 0.492(4) 1 calc R U P A 1
C128 C 0.4453(9) 0.4345(7) 0.7526(7) 0.050(3) Uani 0.508(4) 1 d . . P A 2
H12M H 0.500157 0.453830 0.731927 0.075 Uiso 0.508(4) 1 calc R U P A 2
H12N H 0.453128 0.432328 0.788894 0.075 Uiso 0.508(4) 1 calc R U P A 2
H12O H 0.391443 0.463636 0.743879 0.075 Uiso 0.508(4) 1 calc R U P A 2
C129 C 0.6874(13) 0.3917(9) 0.7484(10) 0.061(5) Uani 0.291(3) 1 d . . P C 2
H12P H 0.655053 0.416334 0.720117 0.092 Uiso 0.291(3) 1 calc R U P C 2
H12Q H 0.753535 0.390375 0.738034 0.092 Uiso 0.291(3) 1 calc R U P C 2
H12R H 0.675767 0.415464 0.777974 0.092 Uiso 0.291(3) 1 calc R U P C 2
C130 C 0.4045(16) 0.2022(10) 0.8621(7) 0.123(6) Uani 0.5 1 d . . P . .
H13V H 0.428368 0.179615 0.893925 0.184 Uiso 0.5 1 calc R U P C .
H13W H 0.369452 0.243961 0.868211 0.184 Uiso 0.5 1 calc R U P . .
H13X H 0.364293 0.170908 0.850354 0.184 Uiso 0.5 1 calc R U P . .
C131 C 0.5911(6) 0.2775(4) 0.6187(3) 0.101(3) Uani 1 1 d . . . . .
H13Y H 0.569607 0.293340 0.584925 0.152 Uiso 1 1 calc R U . . .
HB H 0.569430 0.230934 0.631751 0.152 Uiso 1 1 calc R U . . .
HC H 0.658377 0.277040 0.615818 0.152 Uiso 1 1 calc R U . . .
C140 C 0.8247(12) 0.3166(11) 0.6569(7) 0.107(6) Uani 0.5 1 d . . P . .
H14G H 0.768851 0.344920 0.661447 0.160 Uiso 0.5 1 calc R U P . .
H14H H 0.814818 0.270079 0.675915 0.160 Uiso 0.5 1 calc R U P . .
H14I H 0.839319 0.314344 0.620538 0.160 Uiso 0.5 1 calc R U P . .
O51 O 0.0808(4) 0.8897(3) 0.2730(2) 0.0917(15) Uani 1 1 d . . . . .
H51A H 0.078476 0.858540 0.298737 0.138 Uiso 1 1 calc R U . . .
C139 C 0.0778(6) 0.9563(5) 0.2895(4) 0.100(3) Uani 1 1 d . . . . .
H13Z H 0.087695 0.992449 0.259586 0.150 Uiso 1 1 calc R U . . .
HD H 0.126116 0.957653 0.312199 0.150 Uiso 1 1 calc R U . . .
HE H 0.017697 0.963781 0.307775 0.150 Uiso 1 1 calc R U . . .
O53 O 0.2488(4) 0.5360(3) 0.4519(3) 0.1037(18) Uani 1 1 d . . . . .
H53 H 0.219283 0.570934 0.459289 0.156 Uiso 1 1 calc R U . . .
C141 C 0.1903(7) 0.4949(5) 0.4304(5) 0.139(4) Uani 1 1 d . . . . .
H14J H 0.177919 0.518128 0.396221 0.208 Uiso 1 1 calc R U . . .
H14K H 0.132317 0.488158 0.452193 0.208 Uiso 1 1 calc R U . . .
H14L H 0.220573 0.450155 0.427960 0.208 Uiso 1 1 calc R U . . .
O54 O 0.7611(4) 0.5013(2) 0.41365(18) 0.0933(17) Uani 1 1 d . . . . .
H54B H 0.719988 0.509529 0.393460 0.140 Uiso 0.508(4) 1 calc R U P A 2
H54A H 0.725917 0.493785 0.392273 0.140 Uiso 0.492(4) 1 calc R U P A 1
C142 C 0.819(2) 0.4511(14) 0.3995(7) 0.083(7) Uani 0.508(4) 1 d . . P A 2
H14A H 0.788183 0.406849 0.408119 0.125 Uiso 0.508(4) 1 calc R U P A 2
H14B H 0.874216 0.448934 0.417561 0.125 Uiso 0.508(4) 1 calc R U P A 2
H14C H 0.835811 0.461047 0.362598 0.125 Uiso 0.508(4) 1 calc R U P A 2
C146 C 0.835(2) 0.4489(12) 0.4170(6) 0.071(5) Uani 0.492(4) 1 d . . P A 1
H14D H 0.823468 0.414157 0.396361 0.106 Uiso 0.492(4) 1 calc R U P A 1
H14E H 0.837189 0.427099 0.452707 0.106 Uiso 0.492(4) 1 calc R U P A 1
H14F H 0.893768 0.470522 0.404289 0.106 Uiso 0.492(4) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 H 1.72(7) . ?
Ru1 C1 2.371(3) . ?
Ru1 C2 2.236(3) . ?
Ru1 C3 2.219(3) . ?
Ru1 C4 2.195(3) . ?
Ru1 C5 2.255(3) . ?
Ru1 C117 1.896(4) . ?
Ru1 C118 1.892(4) . ?
Ru2 H 1.66(7) . ?
Ru2 C30 2.382(3) . ?
Ru2 C31 2.259(4) . ?
Ru2 C32 2.184(4) . ?
Ru2 C33 2.195(3) . ?
Ru2 C34 2.257(3) . ?
Ru2 C119 1.889(4) . ?
Ru2 C120 1.893(5) . ?
Ru3 HA 1.74(5) . ?
Ru3 C59 2.434(3) . ?
Ru3 C60 2.253(3) . ?
Ru3 C61 2.180(4) . ?
Ru3 C62 2.195(3) . ?
Ru3 C63 2.265(3) . ?
Ru3 C121 1.896(4) . ?
Ru3 C122 1.895(4) . ?
Ru4 HA 1.70(5) . ?
Ru4 C88 2.359(4) . ?
Ru4 C89 2.260(4) . ?
Ru4 C90 2.194(4) . ?
Ru4 C91 2.214(4) . ?
Ru4 C92 2.249(4) . ?
Ru4 C123 1.898(4) . ?
Ru4 C124 1.877(5) . ?
S1 Na2 3.267(4) . ?
S1 Na3A 3.117(5) . ?
S1 O13A 1.458(6) . ?
S1 O14A 1.412(7) . ?
S1 O15A 1.420(7) . ?
S1 C9 1.808(4) . ?
S1A Na1 3.263(5) . ?
S1A O13 1.440(13) . ?
S1A O14 1.525(13) . ?
S1A O15 1.404(10) . ?
S1A C9 1.735(6) . ?
S2 O16 1.445(5) . ?
S2 O16A 1.340(9) . ?
S2 O17 1.527(5) . ?
S2 O17A 1.450(9) . ?
S2 O18 1.392(5) . ?
S2 O18A 1.565(9) . ?
S2 C27 1.766(4) . ?
S3 Na5 3.003(2) 1_565 ?
S3 O19 1.431(4) . ?
S3 O20 1.424(4) . ?
S3 O21 1.460(4) . ?
S3 C56 1.776(4) . ?
S4 O22 1.467(16) . ?
S4 O23 1.474(7) . ?
S4 O24 1.418(6) . ?
S4 C38 1.758(6) . ?
S4A Na1 3.317(12) 2_666 ?
S4A O22A 1.42(4) . ?
S4A O23A 1.443(16) . ?
S4A O24A 1.536(18) . ?
S4A C38 1.830(11) . ?
S5 Na5 3.046(2) 1_565 ?
S5 O25 1.460(4) . ?
S5 O26 1.457(4) . ?
S5 O27 1.423(4) . ?
S5 C67 1.778(4) . ?
S6 Na2 3.066(2) 2_766 ?
S6 O28 1.430(4) . ?
S6 O29 1.455(4) . ?
S6 O30 1.455(3) . ?
S6 C85 1.769(4) . ?
S7 Na8 3.2721(13) 1_565 ?
S7 O31 1.467(9) . ?
S7 O31A 1.455(11) . ?
S7 O32 1.425(11) . ?
S7 O32A 1.483(11) . ?
S7 O33 1.591(8) . ?
S7 O33A 1.330(7) . ?
S7 C114 1.783(4) . ?
S8 Na7 3.184(13) . ?
S8 Na7A 3.270(9) . ?
S8 O34 1.403(4) . ?
S8 O35 1.593(11) . ?
S8 O35A 1.336(9) . ?
S8 O36 1.418(7) . ?
S8 O36A 1.535(8) . ?
S8 C96 1.771(4) . ?
Na1 Na2 3.539(3) . ?
Na1 O13A 2.359(6) . ?
Na1 O15 2.372(10) . ?
Na1 O18 2.511(6) 2_676 ?
Na1 O18A 2.241(10) 2_676 ?
Na1 O24 2.481(6) 2_666 ?
Na1 O24A 1.958(10) 2_666 ?
Na1 O30 2.396(3) 2_766 ?
Na1 Na4 3.423(3) 2_666 ?
Na1 O40 2.517(4) 2_666 ?
Na1 H43A 1.892(4) 2_666 ?
Na2 Na7 3.285(13) 2_766 ?
Na2 O14A 2.384(7) . ?
Na2 O15 2.397(9) . ?
Na2 O16 2.434(5) 2_676 ?
Na2 O18A 2.454(10) 2_676 ?
Na2 O29 2.524(5) 2_766 ?
Na2 O30 2.574(4) 2_766 ?
Na2 O37 2.449(6) . ?
Na2 O38 2.394(7) . ?
Na2 O38A 2.177(17) . ?
Na3 Na3 3.769(13) 2_666 ?
Na3 O13 2.188(13) . ?
Na3 O23A 2.539(14) . ?
Na3 O23A 2.425(12) 2_666 ?
Na3 O39 2.140(10) . ?
Na3 O53 2.680(9) 2_666 ?
Na3A O13A 2.584(8) . ?
Na3A O15A 2.478(8) . ?
Na3A O23 2.424(7) . ?
Na3A O24 2.811(8) 2_666 ?
Na3A O39 2.667(8) . ?
Na3A O53 2.442(9) 2_666 ?
Na5 Na6 3.865(3) . ?
Na5 Na9 3.616(8) 1_545 ?
Na5 Na9A 2.829(9) 1_545 ?
Na5 O20 2.522(4) 1_545 ?
Na5 O21 2.446(5) 1_545 ?
Na5 O25 2.542(4) 1_545 ?
Na5 O26 2.452(4) 1_545 ?
Na5 O36A 2.654(10) . ?
Na5 O44 2.342(4) . ?
Na6 Na7 3.482(14) . ?
Na6 Na7A 3.385(11) . ?
Na6 O26 2.332(4) 1_545 ?
Na6 O32 2.451(16) 2_767 ?
Na6 O32A 2.290(15) 2_767 ?
Na6 O36 2.382(8) . ?
Na6 O36A 2.307(7) . ?
Na6 O45 2.370(6) . ?
Na6 O45A 2.50(2) . ?
Na6 O46 2.440(6) . ?
Na6 O47 2.494(6) . ?
Na6 O47A 2.393(13) . ?
Na7 O16A 2.405(16) 1_645 ?
Na7 O29 2.366(13) . ?
Na7 O35A 2.202(16) . ?
Na7 O37 2.639(13) 2_766 ?
Na7 O46 2.244(13) . ?
Na7 O47A 2.881(18) . ?
Na7A O16 2.309(11) 1_645 ?
Na7A O29 2.272(10) . ?
Na7A O36 2.382(13) . ?
Na7A O46 2.444(10) . ?
Na7A O47 2.161(12) . ?
Na8 Na8 0.0000 2_757 ?
Na8 O27 2.380(3) 1_545 ?
Na8 O27 2.380(3) 2_767 ?
Na8 O32 2.391(18) 1_545 ?
Na8 O32 2.391(18) 2_767 ?
Na8 O32A 2.69(2) 1_545 ?
Na8 O32A 2.69(2) 2_767 ?
Na8 O33A 2.669(9) 1_545 ?
Na8 O33A 2.669(9) 2_767 ?
Na8 O45 2.531(7) 2_757 ?
Na8 O45 2.531(7) . ?
Na9 O25 2.341(9) . ?
Na9 O44 2.682(10) 1_565 ?
Na9 H44 2.077(10) 1_565 ?
Na9 O48 2.254(14) . ?
Na9 O50 1.52(2) . ?
Na9A O21 2.711(10) . ?
Na9A O25 2.147(9) . ?
Na9A O44 2.422(9) 1_565 ?
Na9A H44 2.169(9) 1_565 ?
Na9A O49 1.538(15) . ?
O1 C1 1.287(4) . ?
O2 H2 0.8400 . ?
O2 C30 1.300(4) . ?
O3 C59 1.276(4) . ?
O4 H4 0.8400 . ?
O4 C88 1.308(5) . ?
O5 C117 1.145(5) . ?
O6 C118 1.151(5) . ?
O7 C119 1.144(5) . ?
O8 C120 1.137(6) . ?
O9 C121 1.137(5) . ?
O10 C122 1.142(4) . ?
O11 C123 1.133(5) . ?
O12 C124 1.103(11) . ?
O12A C124 1.258(11) . ?
O17A Na4 2.230(9) 1_565 ?
O18 Na4 2.382(6) 1_565 ?
O19 Na4 2.406(4) 1_565 ?
O37 H37 0.8400 . ?
O37 C125 1.442(11) . ?
O38 H38 0.8400 . ?
O38 C126 1.313(11) . ?
O38A H38A 0.8400 . ?
O38A C126 1.398(18) . ?
O39 H39 0.8400 . ?
O39 C127 1.401(7) . ?
O44 H44 0.8400 . ?
O44 C132 1.426(8) . ?
O45 H45 0.8400 . ?
O45 C1M 1.400(12) . ?
O45A H45A 0.8400 . ?
O45A C133 1.35(4) . ?
O46 H46 0.8400 . ?
O46 C134 1.413(7) . ?
O47 H47 0.8400 . ?
O47 C1L 1.425(10) . ?
O47A H47A 0.8400 . ?
O47A C135 1.32(2) . ?
O48 H48 0.8400 . ?
O48 H48 0.8400 . ?
O48 C136 1.252(16) . ?
O49 H49 0.8400 . ?
O49 C137 1.06(2) . ?
O50 H50 0.8400 . ?
O50 C138 1.05(3) . ?
C1 C2 1.471(5) . ?
C1 C5 1.458(5) . ?
C1A H1A 0.9500 . ?
C1A C1B 1.384(12) . ?
C1A C99 1.558(10) . ?
C1B H1B 0.9500 . ?
C1B C1C 1.419(16) . ?
C1C H1C 0.9500 . ?
C1C C1D 1.329(15) . ?
C1D H1D 0.9500 . ?
C1D C1E 1.405(14) . ?
C1E H1E 0.9500 . ?
C1E C99 1.306(11) . ?
C1F C1G 1.381(16) . ?
C1F C1K 1.382(17) . ?
C1F C90 1.548(13) . ?
C1G H1G 0.9500 . ?
C1G C1H 1.390(18) . ?
C1H H1H 0.9500 . ?
C1H C1I 1.41(3) . ?
C1I H1I 0.9500 . ?
C1I C1J 1.39(2) . ?
C1J H1J 0.9500 . ?
C1J C1K 1.409(13) . ?
C1K H1K 0.9500 . ?
C1L H1LA 0.9800 . ?
C1L H1LB 0.9800 . ?
C1L H1LC 0.9800 . ?
C1M H1MA 0.9800 . ?
C1M H1MB 0.9800 . ?
C1M H1MC 0.9800 . ?
C2 C3 1.447(5) . ?
C2 C24 1.484(4) . ?
C3 C4 1.437(5) . ?
C3 C18 1.492(5) . ?
C4 C5 1.452(5) . ?
C4 C12 1.493(5) . ?
C5 C6 1.483(5) . ?
C6 C7 1.390(5) . ?
C6 C11 1.387(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.390(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.382(6) . ?
C9 C10 1.370(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.386(5) . ?
C12 C17 1.384(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.401(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.367(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(5) . ?
C18 C23 1.380(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.379(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.400(5) . ?
C24 C29 1.396(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(5) . ?
C27 C28 1.382(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.388(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.444(5) . ?
C30 C34 1.458(5) . ?
C31 C32 1.453(5) . ?
C31 C53 1.482(5) . ?
C32 C33 1.435(5) . ?
C32 C47 1.481(5) . ?
C33 C34 1.440(5) . ?
C33 C41 1.487(5) . ?
C34 C35 1.487(5) . ?
C35 C36 1.393(5) . ?
C35 C40 1.396(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(5) . ?
C37 H37A 0.9500 . ?
C37 C38 1.391(6) . ?
C38 C39 1.384(6) . ?
C39 H39A 0.9500 . ?
C39 C40 1.391(5) . ?
C40 H40 0.9500 . ?
C41 C42 1.395(6) . ?
C41 C46 1.390(6) . ?
C42 H42 0.9500 . ?
C42 C43 1.378(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.377(9) . ?
C44 H44A 0.9500 . ?
C44 C45 1.369(9) . ?
C45 H45B 0.9500 . ?
C45 C46 1.391(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.373(7) . ?
C47 C52 1.409(8) . ?
C48 H48A 0.9500 . ?
C48 C49 1.392(8) . ?
C49 H49A 0.9500 . ?
C49 C50 1.366(12) . ?
C50 H50A 0.9500 . ?
C50 C51 1.357(12) . ?
C51 H51 0.9500 . ?
C51 C52 1.403(8) . ?
C52 H52 0.9500 . ?
C53 C54 1.400(5) . ?
C53 C58 1.384(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.382(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.382(7) . ?
C56 C57 1.404(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.391(5) . ?
C58 H58 0.9500 . ?
C59 C60 1.462(4) . ?
C59 C63 1.465(4) . ?
C60 C61 1.449(5) . ?
C60 C82 1.480(5) . ?
C61 C62 1.446(5) . ?
C61 C76 1.486(5) . ?
C62 C63 1.440(5) . ?
C62 C70 1.484(5) . ?
C63 C64 1.488(4) . ?
C64 C65 1.399(5) . ?
C64 C69 1.391(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.382(6) . ?
C67 C68 1.387(6) . ?
C68 H68 0.9500 . ?
C68 C69 1.397(5) . ?
C69 H69 0.9500 . ?
C70 C71 1.387(5) . ?
C70 C75 1.378(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.391(6) . ?
C72 H72 0.9500 . ?
C72 C73 1.356(7) . ?
C73 H73 0.9500 . ?
C73 C74 1.378(7) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(6) . ?
C75 H75 0.9500 . ?
C76 C77 1.371(7) . ?
C76 C81 1.398(6) . ?
C77 H77 0.9500 . ?
C77 C78 1.396(7) . ?
C78 H78 0.9500 . ?
C78 C79 1.363(9) . ?
C79 H79 0.9500 . ?
C79 C80 1.352(10) . ?
C80 H80 0.9500 . ?
C80 C81 1.399(7) . ?
C81 H81 0.9500 . ?
C82 C83 1.360(5) . ?
C82 C87 1.386(5) . ?
C83 H83 0.9500 . ?
C83 C84 1.400(5) . ?
C84 H84 0.9500 . ?
C84 C85 1.365(6) . ?
C85 C86 1.397(7) . ?
C86 H86 0.9500 . ?
C86 C87 1.385(6) . ?
C87 H87 0.9500 . ?
C88 C89 1.447(6) . ?
C88 C92 1.447(5) . ?
C89 C90 1.445(6) . ?
C89 C111 1.488(5) . ?
C90 C91 1.448(6) . ?
C90 C105 1.481(13) . ?
C91 C92 1.449(6) . ?
C91 C99 1.482(6) . ?
C92 C93 1.482(5) . ?
C93 C94 1.472(8) . ?
C93 C94A 1.376(11) . ?
C93 C98 1.359(9) . ?
C93 C98A 1.365(10) . ?
C94 H94 0.9500 . ?
C94 C95 1.380(11) . ?
C94A H94A 0.9500 . ?
C94A C95A 1.417(13) . ?
C95 H95 0.9500 . ?
C95 C96 1.452(10) . ?
C95A H95A 0.9500 . ?
C95A C96 1.359(11) . ?
C96 C97 1.318(9) . ?
C96 C97A 1.394(10) . ?
C97 H97 0.9500 . ?
C97 C98 1.384(10) . ?
C97A H97A 0.9500 . ?
C97A C98A 1.403(13) . ?
C98 H98 0.9500 . ?
C98A H98A 0.9500 . ?
C99 C100 1.418(9) . ?
C99 C104 1.297(10) . ?
C100 H100 0.9500 . ?
C100 C101 1.399(12) . ?
C101 H101 0.9500 . ?
C101 C102 1.347(17) . ?
C102 H102 0.9500 . ?
C102 C103 1.394(16) . ?
C103 H103 0.9500 . ?
C103 C104 1.401(12) . ?
C104 H104 0.9500 . ?
C105 C106 1.409(18) . ?
C105 C110 1.356(19) . ?
C106 H106 0.9500 . ?
C106 C107 1.383(18) . ?
C107 H107 0.9500 . ?
C107 C108 1.39(3) . ?
C108 H108 0.9500 . ?
C108 C109 1.32(3) . ?
C109 H109 0.9500 . ?
C109 C110 1.383(18) . ?
C110 H110 0.9500 . ?
C111 C112 1.382(6) . ?
C111 C116 1.398(7) . ?
C112 H112 0.9500 . ?
C112 C113 1.401(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.367(7) . ?
C114 C115 1.396(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.385(6) . ?
C116 H116 0.9500 . ?
C125 H12A 0.9800 . ?
C125 H12B 0.9800 . ?
C125 H12C 0.9800 . ?
C126 H12D 0.9800 . ?
C126 H12E 0.9800 . ?
C126 H12F 0.9800 . ?
C126 H12G 0.9800 . ?
C126 H12H 0.9800 . ?
C126 H12I 0.9800 . ?
C127 H12J 0.9800 . ?
C127 H12K 0.9800 . ?
C127 H12L 0.9800 . ?
C132 H13A 0.9800 . ?
C132 H13B 0.9800 . ?
C132 H13C 0.9800 . ?
C133 H13D 0.9800 . ?
C133 H13E 0.9800 . ?
C133 H13F 0.9800 . ?
C134 H13G 0.9800 . ?
C134 H13H 0.9800 . ?
C134 H13I 0.9800 . ?
C135 H13J 0.9800 . ?
C135 H13K 0.9800 . ?
C135 H13L 0.9800 . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
Na4 O40 2.448(4) . ?
Na4 O41 2.287(15) . ?
Na4 O41A 2.24(2) . ?
Na4 O41B 2.422(16) . ?
Na4 O42 2.485(9) . ?
Na4 O43 2.393(4) . ?
O40 H40B 0.8400 . ?
O40 H40A 0.8400 . ?
O40 C1P 1.555(18) . ?
O40 C128 1.384(13) . ?
O41 H41 0.8400 . ?
O41 C1O 1.39(2) . ?
O41A H41A 0.8400 . ?
O41A C129 1.43(3) . ?
O41B H41B 0.8400 . ?
O41B C1N 1.47(3) . ?
O42 H42A 0.8400 . ?
O42 C130 1.30(2) . ?
O43 H43A 0.8400 . ?
O43 C131 1.408(7) . ?
O52 H52A 0.8400 . ?
O52 C140 1.388(17) . ?
C1N H1NA 0.9800 . ?
C1N H1NB 0.9800 . ?
C1N H1NC 0.9800 . ?
C1O H1OA 0.9800 . ?
C1O H1OB 0.9800 . ?
C1O H1OC 0.9800 . ?
C1P H1PA 0.9800 . ?
C1P H1PB 0.9800 . ?
C1P H1PC 0.9800 . ?
C128 H12M 0.9800 . ?
C128 H12N 0.9800 . ?
C128 H12O 0.9800 . ?
C129 H12P 0.9800 . ?
C129 H12Q 0.9800 . ?
C129 H12R 0.9800 . ?
C130 H13V 0.9800 . ?
C130 H13W 0.9800 . ?
C130 H13X 0.9800 . ?
C131 H13Y 0.9800 . ?
C131 HB 0.9800 . ?
C131 HC 0.9800 . ?
C140 H14G 0.9800 . ?
C140 H14H 0.9800 . ?
C140 H14I 0.9800 . ?
O51 H51A 0.8400 . ?
O51 C139 1.452(9) . ?
C139 H13Z 0.9800 . ?
C139 HD 0.9800 . ?
C139 HE 0.9800 . ?
O53 H53 0.8400 . ?
O53 C141 1.426(11) . ?
C141 H14J 0.9800 . ?
C141 H14K 0.9800 . ?
C141 H14L 0.9800 . ?
O54 H54B 0.8400 . ?
O54 H54A 0.8400 . ?
O54 C142 1.35(2) . ?
O54 C146 1.462(19) . ?
C142 H14A 0.9800 . ?
C142 H14B 0.9800 . ?
C142 H14C 0.9800 . ?
C146 H14D 0.9800 . ?
C146 H14E 0.9800 . ?
C146 H14F 0.9800 . ?

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
C1 Ru1 H 79(2) . . ?
C2 Ru1 H 97(2) . . ?
C2 Ru1 C1 37.09(11) . . ?
C2 Ru1 C5 63.26(12) . . ?
C3 Ru1 H 135(2) . . ?
C3 Ru1 C1 61.61(12) . . ?
C3 Ru1 C2 37.90(13) . . ?
C3 Ru1 C5 63.24(12) . . ?
C4 Ru1 H 137(2) . . ?
C4 Ru1 C1 61.77(13) . . ?
C4 Ru1 C2 63.65(12) . . ?
C4 Ru1 C3 37.98(12) . . ?
C4 Ru1 C5 38.04(13) . . ?
C5 Ru1 H 99(2) . . ?
C5 Ru1 C1 36.63(11) . . ?
C117 Ru1 H 90(2) . . ?
C117 Ru1 C1 130.67(15) . . ?
C117 Ru1 C2 163.35(14) . . ?
C117 Ru1 C3 133.01(16) . . ?
C117 Ru1 C4 101.44(15) . . ?
C117 Ru1 C5 100.59(15) . . ?
C118 Ru1 H 98(2) . . ?
C118 Ru1 C1 134.96(15) . . ?
C118 Ru1 C2 100.15(15) . . ?
C118 Ru1 C3 93.74(15) . . ?
C118 Ru1 C4 121.52(15) . . ?
C118 Ru1 C5 156.92(15) . . ?
C118 Ru1 C117 94.06(18) . . ?
C30 Ru2 H 76(2) . . ?
C31 Ru2 H 99(2) . . ?
C31 Ru2 C30 36.12(12) . . ?
C32 Ru2 H 136(2) . . ?
C32 Ru2 C30 61.27(13) . . ?
C32 Ru2 C31 38.14(14) . . ?
C32 Ru2 C33 38.26(14) . . ?
C32 Ru2 C34 63.22(14) . . ?
C33 Ru2 H 128(2) . . ?
C33 Ru2 C30 61.31(13) . . ?
C33 Ru2 C31 63.48(13) . . ?
C33 Ru2 C34 37.70(13) . . ?
C34 Ru2 H 91(2) . . ?
C34 Ru2 C30 36.51(12) . . ?
C34 Ru2 C31 62.57(13) . . ?
C119 Ru2 H 98(2) . . ?
C119 Ru2 C30 140.81(14) . . ?
C119 Ru2 C31 160.12(15) . . ?
C119 Ru2 C32 122.90(16) . . ?
C119 Ru2 C33 97.45(15) . . ?
C119 Ru2 C34 106.39(15) . . ?
C119 Ru2 C120 90.0(2) . . ?
C120 Ru2 H 100(2) . . ?
C120 Ru2 C30 129.13(19) . . ?
C120 Ru2 C31 97.92(18) . . ?
C120 Ru2 C32 97.42(17) . . ?
C120 Ru2 C33 129.30(18) . . ?
C120 Ru2 C34 159.30(17) . . ?
C59 Ru3 HA 76.0(16) . . ?
C60 Ru3 HA 90.1(16) . . ?
C60 Ru3 C59 36.10(11) . . ?
C60 Ru3 C63 62.59(12) . . ?
C61 Ru3 HA 128.2(16) . . ?
C61 Ru3 C59 60.92(12) . . ?
C61 Ru3 C60 38.10(13) . . ?
C61 Ru3 C62 38.61(12) . . ?
C61 Ru3 C63 63.27(13) . . ?
C62 Ru3 HA 134.7(16) . . ?
C62 Ru3 C59 60.90(12) . . ?
C62 Ru3 C60 63.74(12) . . ?
C62 Ru3 C63 37.62(12) . . ?
C63 Ru3 HA 98.3(16) . . ?
C63 Ru3 C59 36.11(11) . . ?
C121 Ru3 HA 91.2(16) . . ?
C121 Ru3 C59 133.50(14) . . ?
C121 Ru3 C60 101.15(15) . . ?
C121 Ru3 C61 97.94(17) . . ?
C121 Ru3 C62 128.08(17) . . ?
C121 Ru3 C63 160.98(16) . . ?
C122 Ru3 HA 105.7(16) . . ?
C122 Ru3 C59 136.53(13) . . ?
C122 Ru3 C60 160.65(14) . . ?
C122 Ru3 C61 125.13(14) . . ?
C122 Ru3 C62 96.94(14) . . ?
C122 Ru3 C63 103.22(13) . . ?
C122 Ru3 C121 89.91(16) . . ?
C88 Ru4 HA 76.5(16) . . ?
C89 Ru4 HA 100.3(16) . . ?
C89 Ru4 C88 36.44(14) . . ?
C90 Ru4 HA 136.5(16) . . ?
C90 Ru4 C88 61.46(16) . . ?
C90 Ru4 C89 37.84(17) . . ?
C90 Ru4 C91 38.34(15) . . ?
C90 Ru4 C92 63.28(15) . . ?
C91 Ru4 HA 127.9(16) . . ?
C91 Ru4 C88 61.63(15) . . ?
C91 Ru4 C89 63.44(15) . . ?
C91 Ru4 C92 37.88(15) . . ?
C92 Ru4 HA 90.1(16) . . ?
C92 Ru4 C88 36.51(13) . . ?
C92 Ru4 C89 62.59(14) . . ?
C123 Ru4 HA 100.7(16) . . ?
C123 Ru4 C88 130.79(18) . . ?
C123 Ru4 C89 99.48(18) . . ?
C123 Ru4 C90 98.48(17) . . ?
C123 Ru4 C91 129.70(17) . . ?
C123 Ru4 C92 160.74(17) . . ?
C124 Ru4 HA 94.2(16) . . ?
C124 Ru4 C88 137.28(18) . . ?
C124 Ru4 C89 159.59(18) . . ?
C124 Ru4 C90 123.8(2) . . ?
C124 Ru4 C91 96.29(18) . . ?
C124 Ru4 C92 103.43(17) . . ?
C124 Ru4 C123 91.8(2) . . ?
Na3A S1 Na2 100.81(11) . . ?
O13A S1 Na2 79.5(3) . . ?
O13A S1 Na3A 55.4(3) . . ?
O13A S1 C9 102.8(3) . . ?
O14A S1 Na2 40.8(3) . . ?
O14A S1 Na3A 133.0(3) . . ?
O14A S1 O13A 118.0(5) . . ?
O14A S1 O15A 113.2(5) . . ?
O14A S1 C9 107.3(3) . . ?
O15A S1 Na2 116.2(3) . . ?
O15A S1 Na3A 50.8(3) . . ?
O15A S1 O13A 106.1(4) . . ?
O15A S1 C9 108.8(3) . . ?
C9 S1 Na2 132.46(19) . . ?
C9 S1 Na3A 119.70(19) . . ?
O13 S1A Na1 73.7(6) . . ?
O13 S1A O14 112.9(9) . . ?
O13 S1A C9 106.9(6) . . ?
O14 S1A Na1 134.4(5) . . ?
O14 S1A C9 98.7(5) . . ?
O15 S1A Na1 40.3(5) . . ?
O15 S1A O13 113.7(8) . . ?
O15 S1A O14 110.8(8) . . ?
O15 S1A C9 112.8(5) . . ?
C9 S1A Na1 123.3(3) . . ?
O16 S2 O17 108.5(3) . . ?
O16 S2 C27 105.2(2) . . ?
O16A S2 O17A 121.9(7) . . ?
O16A S2 O18A 110.4(6) . . ?
O16A S2 C27 110.7(4) . . ?
O17 S2 C27 104.7(2) . . ?
O17A S2 O18A 102.7(6) . . ?
O17A S2 C27 107.2(4) . . ?
O18 S2 O16 116.9(3) . . ?
O18 S2 O17 113.1(3) . . ?
O18 S2 C27 107.3(2) . . ?
O18A S2 C27 102.0(4) . . ?
O19 S3 Na5 128.82(16) . 1_565 ?
O19 S3 O21 113.0(3) . . ?
O19 S3 C56 106.6(2) . . ?
O20 S3 Na5 56.79(15) . 1_565 ?
O20 S3 O19 114.3(3) . . ?
O20 S3 O21 110.3(2) . . ?
O20 S3 C56 106.3(2) . . ?
O21 S3 Na5 53.89(18) . 1_565 ?
O21 S3 C56 105.7(2) . . ?
C56 S3 Na5 124.52(15) . 1_565 ?
O22 S4 O23 111.1(7) . . ?
O22 S4 C38 105.6(7) . . ?
O23 S4 C38 106.2(3) . . ?
O24 S4 O22 112.4(6) . . ?
O24 S4 O23 112.8(5) . . ?
O24 S4 C38 108.2(3) . . ?
O22A S4A O23A 120(2) . . ?
O22A S4A O24A 116.4(18) . . ?
O22A S4A C38 107.0(17) . . ?
O23A S4A O24A 106.9(10) . . ?
O23A S4A C38 102.7(7) . . ?
O24A S4A C38 101.6(8) . . ?
C38 S4A Na1 118.0(6) . 2_666 ?
O25 S5 Na5 56.19(16) . 1_565 ?
O25 S5 C67 106.2(2) . . ?
O26 S5 Na5 52.61(17) . 1_565 ?
O26 S5 O25 108.8(2) . . ?
O26 S5 C67 106.1(2) . . ?
O27 S5 Na5 133.48(14) . 1_565 ?
O27 S5 O25 113.6(3) . . ?
O27 S5 O26 114.6(2) . . ?
O27 S5 C67 106.93(19) . . ?
C67 S5 Na5 119.57(14) . 1_565 ?
O28 S6 Na2 128.80(14) . 2_766 ?
O28 S6 O29 113.9(3) . . ?
O28 S6 O30 112.0(2) . . ?
O28 S6 C85 106.8(2) . . ?
O29 S6 Na2 54.7(2) . 2_766 ?
O29 S6 C85 104.9(2) . . ?
O30 S6 Na2 56.74(15) . 2_766 ?
O30 S6 O29 111.2(3) . . ?
O30 S6 C85 107.49(19) . . ?
C85 S6 Na2 124.40(16) . 2_766 ?
O31 S7 O32A 118.3(12) . . ?
O31 S7 C114 104.9(9) . . ?
O31A S7 Na8 125.6(11) . 1_565 ?
O31A S7 O33 114.3(11) . . ?
O31A S7 C114 106.9(12) . . ?
O32 S7 Na8 41.2(8) . 1_565 ?
O32 S7 O31A 109.9(12) . . ?
O32 S7 O33 114.1(9) . . ?
O32 S7 C114 110.4(9) . . ?
O32A S7 C114 102.3(9) . . ?
O33 S7 Na8 73.3(4) . 1_565 ?
O33 S7 C114 100.6(4) . . ?
O33A S7 O31 113.6(10) . . ?
O33A S7 O32A 105.9(9) . . ?
O33A S7 C114 111.3(4) . . ?
C114 S7 Na8 125.14(17) . 1_565 ?
O34 S8 Na7 138.8(3) . . ?
O34 S8 Na7A 146.3(2) . . ?
O34 S8 O35 101.1(5) . . ?
O34 S8 O36 129.7(4) . . ?
O34 S8 O36A 95.3(4) . . ?
O34 S8 C96 107.4(2) . . ?
O35 S8 Na7A 67.6(4) . . ?
O35 S8 C96 103.1(4) . . ?
O35A S8 Na7 33.7(5) . . ?
O35A S8 O34 122.6(5) . . ?
O35A S8 O36A 114.3(5) . . ?
O35A S8 C96 109.6(4) . . ?
O36 S8 Na7A 40.7(4) . . ?
O36 S8 O35 107.4(6) . . ?
O36 S8 C96 105.4(3) . . ?
O36A S8 Na7 81.8(4) . . ?
O36A S8 C96 105.7(3) . . ?
C96 S8 Na7 112.9(2) . . ?
C96 S8 Na7A 106.1(2) . . ?
S1A Na1 Na2 60.08(12) . . ?
S4A Na1 Na2 137.9(2) 2_666 . ?
Na2 Na1 H43A 151.82(13) . 2_666 ?
O13A Na1 S4A 89.4(3) . 2_666 ?
O13A Na1 Na2 65.10(18) . . ?
O13A Na1 O18 112.4(2) . 2_676 ?
O13A Na1 O24 73.9(2) . 2_666 ?
O13A Na1 O30 92.54(18) . 2_766 ?
O13A Na1 Na4 138.20(15) . 2_666 ?
O13A Na1 O40 175.74(19) . 2_666 ?
O13A Na1 H43A 94.4(2) . 2_666 ?
O15 Na1 S1A 22.5(3) . . ?
O15 Na1 Na2 42.4(2) . . ?
O18 Na1 S4A 142.7(3) 2_676 2_666 ?
O18 Na1 Na2 79.33(14) 2_676 . ?
O18 Na1 Na4 44.08(13) 2_676 2_666 ?
O18 Na1 O40 71.71(15) 2_676 2_666 ?
O18 Na1 H43A 92.13(18) 2_676 2_666 ?
O18A Na1 S1A 79.1(3) 2_676 . ?
O18A Na1 Na2 43.4(3) 2_676 . ?
O18A Na1 O15 56.9(3) 2_676 . ?
O24 Na1 S4A 21.0(2) 2_666 2_666 ?
O24 Na1 Na2 117.10(14) 2_666 . ?
O24 Na1 O18 163.01(19) 2_666 2_676 ?
O24 Na1 Na4 120.56(14) 2_666 2_666 ?
O24 Na1 O40 102.56(17) 2_666 2_666 ?
O24 Na1 H43A 71.33(17) 2_666 2_666 ?
O24A Na1 S1A 98.9(4) 2_666 . ?
O24A Na1 Na2 124.4(4) 2_666 . ?
O24A Na1 O15 119.5(4) 2_666 . ?
O30 Na1 S1A 93.86(15) 2_766 . ?
O30 Na1 S4A 106.5(2) 2_766 2_666 ?
O30 Na1 Na2 46.66(9) 2_766 . ?
O30 Na1 O18 102.49(16) 2_766 2_676 ?
O30 Na1 O24 92.76(16) 2_766 2_666 ?
O30 Na1 Na4 122.84(12) 2_766 2_666 ?
O30 Na1 O40 85.24(14) 2_766 2_666 ?
O30 Na1 H43A 160.00(17) 2_766 2_666 ?
Na4 Na1 Na2 121.94(8) 2_666 . ?
Na4 Na1 H43A 60.42(13) 2_666 2_666 ?
O40 Na1 S1A 173.32(17) 2_666 . ?
O40 Na1 S4A 87.8(2) 2_666 2_666 ?
O40 Na1 Na2 115.37(12) 2_666 . ?
O40 Na1 Na4 45.59(10) 2_666 2_666 ?
O40 Na1 H43A 86.52(17) 2_666 2_666 ?
S1 Na2 Na7 153.5(2) . 2_766 ?
S6 Na2 S1 122.32(9) 2_766 . ?
S6 Na2 Na7 69.49(19) 2_766 2_766 ?
O14A Na2 S1 22.76(16) . . ?
O14A Na2 S6 145.02(18) . 2_766 ?
O14A Na2 Na7 139.2(3) . 2_766 ?
O14A Na2 O16 110.1(2) . 2_676 ?
O14A Na2 O18A 89.0(3) . 2_676 ?
O14A Na2 O29 173.1(2) . 2_766 ?
O14A Na2 O30 116.96(19) . 2_766 ?
O14A Na2 O37 99.0(2) . . ?
O14A Na2 O38 92.4(3) . . ?
O15 Na2 O37 131.8(3) . . ?
O16 Na2 S1 111.68(13) 2_676 . ?
O16 Na2 S6 75.50(12) 2_676 2_766 ?
O16 Na2 Na7 44.7(3) 2_676 2_766 ?
O16 Na2 O18A 36.5(3) 2_676 2_676 ?
O16 Na2 O29 70.16(16) 2_676 2_766 ?
O16 Na2 O30 87.05(15) 2_676 2_766 ?
O16 Na2 O37 80.49(19) 2_676 . ?
O29 Na2 S1 150.38(14) 2_766 . ?
O29 Na2 S6 28.09(10) 2_766 2_766 ?
O29 Na2 Na7 45.8(2) 2_766 2_766 ?
O29 Na2 O30 56.18(13) 2_766 2_766 ?
O30 Na2 S1 94.20(11) 2_766 . ?
O30 Na2 S6 28.20(8) 2_766 2_766 ?
O30 Na2 Na7 95.9(2) 2_766 2_766 ?
O37 Na2 S1 121.76(19) . . ?
O37 Na2 S6 115.90(18) . 2_766 ?
O37 Na2 Na7 52.4(2) . 2_766 ?
O37 Na2 O18A 113.4(3) . 2_676 ?
O37 Na2 O29 87.9(2) . 2_766 ?
O37 Na2 O30 144.0(2) . 2_766 ?
O38 Na2 S1 93.4(2) . . ?
O38 Na2 S6 92.7(2) . 2_766 ?
O38 Na2 Na7 110.5(3) . 2_766 ?
O38 Na2 O16 154.9(2) . 2_676 ?
O38 Na2 O18A 161.0(3) . 2_676 ?
O38 Na2 O29 88.9(2) . 2_766 ?
O38 Na2 O30 92.7(2) . 2_766 ?
O38 Na2 O37 85.2(3) . . ?
O38A Na2 O15 93.8(5) . . ?
O38A Na2 O37 90.5(6) . . ?
Na3 Na3 Na1 96.0(2) 2_666 . ?
O13 Na3 Na1 48.0(4) . . ?
O13 Na3 O23A 83.5(4) . . ?
O13 Na3 O53 113.8(5) . 2_666 ?
O23A Na3 Na1 70.6(3) 2_666 . ?
O23A Na3 Na1 118.2(3) . . ?
O23A Na3 O23A 81.2(4) 2_666 . ?
O23A Na3 O53 147.7(4) 2_666 2_666 ?
O23A Na3 O53 88.7(3) . 2_666 ?
O39 Na3 Na1 135.9(3) . . ?
O39 Na3 Na3 71.9(3) . 2_666 ?
O39 Na3 O13 160.7(5) . . ?
O39 Na3 O23A 73.2(4) . 2_666 ?
O39 Na3 O23A 79.3(4) . . ?
O39 Na3 O53 74.8(3) . 2_666 ?
O53 Na3 Na1 139.6(3) 2_666 . ?
O53 Na3 Na3 121.9(3) 2_666 2_666 ?
S1 Na3A Na1 58.68(10) . . ?
O13A Na3A S1 27.67(13) . . ?
O13A Na3A Na1 32.15(14) . . ?
O13A Na3A O24 65.1(2) . 2_666 ?
O13A Na3A O39 146.4(3) . . ?
O15A Na3A S1 26.38(15) . . ?
O15A Na3A Na1 84.79(19) . . ?
O15A Na3A O13A 54.0(2) . . ?
O15A Na3A O24 119.1(2) . 2_666 ?
O15A Na3A O39 152.0(3) . . ?
O23 Na3A S1 90.56(19) . . ?
O23 Na3A Na1 111.3(2) . . ?
O23 Na3A O13A 95.9(2) . . ?
O23 Na3A O15A 83.6(2) . . ?
O23 Na3A O24 101.6(2) . 2_666 ?
O23 Na3A O39 76.3(2) . . ?
O23 Na3A O53 84.3(2) . 2_666 ?
O24 Na3A S1 92.78(18) 2_666 . ?
O24 Na3A Na1 36.32(13) 2_666 . ?
O39 Na3A S1 165.6(2) . . ?
O39 Na3A Na1 120.4(2) . . ?
O39 Na3A O24 84.3(2) . 2_666 ?
O53 Na3A S1 114.5(2) 2_666 . ?
O53 Na3A Na1 162.1(2) 2_666 . ?
O53 Na3A O13A 142.0(3) 2_666 . ?
O53 Na3A O15A 88.4(3) 2_666 . ?
O53 Na3A O24 152.2(2) 2_666 2_666 ?
O53 Na3A O39 70.6(2) 2_666 . ?
S3 Na5 S5 114.36(6) 1_545 1_545 ?
S3 Na5 Na6 140.99(9) 1_545 . ?
S3 Na5 Na9 102.16(16) 1_545 1_545 ?
S5 Na5 Na6 59.68(5) 1_545 . ?
S5 Na5 Na9 64.41(15) 1_545 1_545 ?
Na9 Na5 Na6 107.26(16) 1_545 . ?
Na9A Na5 S3 84.05(19) 1_545 1_545 ?
Na9A Na5 S5 74.68(18) 1_545 1_545 ?
Na9A Na5 Na6 124.76(19) 1_545 . ?
Na9A Na5 Na9 18.4(2) 1_545 1_545 ?
O20 Na5 S3 28.18(9) 1_545 1_545 ?
O20 Na5 S5 100.85(10) 1_545 1_545 ?
O20 Na5 Na6 112.89(12) 1_545 . ?
O20 Na5 Na9 120.10(18) 1_545 1_545 ?
O20 Na5 Na9A 104.3(2) 1_545 1_545 ?
O20 Na5 O25 100.36(12) 1_545 1_545 ?
O20 Na5 O36A 112.6(2) 1_545 . ?
O21 Na5 S3 28.83(9) 1_545 1_545 ?
O21 Na5 S5 118.85(13) 1_545 1_545 ?
O21 Na5 Na6 169.70(12) 1_545 . ?
O21 Na5 Na9 79.48(19) 1_545 1_545 ?
O21 Na5 Na9A 61.3(2) 1_545 1_545 ?
O21 Na5 O20 56.86(13) 1_545 1_545 ?
O21 Na5 O25 94.39(15) 1_545 1_545 ?
O21 Na5 O26 139.70(14) 1_545 1_545 ?
O21 Na5 O36A 145.1(2) 1_545 . ?
O25 Na5 S3 100.58(10) 1_545 1_545 ?
O25 Na5 S5 28.52(9) 1_545 1_545 ?
O25 Na5 Na6 86.47(10) 1_545 . ?
O25 Na5 Na9 40.12(17) 1_545 1_545 ?
O25 Na5 Na9A 46.7(2) 1_545 1_545 ?
O25 Na5 O36A 120.45(19) 1_545 . ?
O26 Na5 S3 121.98(10) 1_545 1_545 ?
O26 Na5 S5 28.17(9) 1_545 1_545 ?
O26 Na5 Na6 35.07(9) 1_545 . ?
O26 Na5 Na9 90.30(19) 1_545 1_545 ?
O26 Na5 Na9A 102.5(2) 1_545 1_545 ?
O26 Na5 O20 97.98(13) 1_545 1_545 ?
O26 Na5 O25 56.68(13) 1_545 1_545 ?
O26 Na5 O36A 70.28(17) 1_545 . ?
O36A Na5 Na6 35.69(15) . . ?
O44 Na5 S3 116.43(13) . 1_545 ?
O44 Na5 S5 99.98(12) . 1_545 ?
O44 Na5 Na6 102.32(11) . . ?
O44 Na5 Na9 47.85(17) . 1_545 ?
O44 Na5 Na9A 54.88(19) . 1_545 ?
O44 Na5 O20 144.59(16) . 1_545 ?
O44 Na5 O21 87.97(15) . 1_545 ?
O44 Na5 O25 85.02(15) . 1_545 ?
O44 Na5 O26 113.59(15) . 1_545 ?
O44 Na5 O36A 93.6(2) . . ?
O26 Na6 Na7 110.8(2) 1_545 . ?
O26 Na6 Na7A 118.3(2) 1_545 . ?
O26 Na6 O32 94.6(5) 1_545 2_767 ?
O26 Na6 O36 95.7(2) 1_545 . ?
O26 Na6 O45 95.35(19) 1_545 . ?
O26 Na6 O45A 94.5(7) 1_545 . ?
O26 Na6 O46 81.40(16) 1_545 . ?
O26 Na6 O47 151.0(2) 1_545 . ?
O26 Na6 O47A 163.9(3) 1_545 . ?
O32 Na6 Na7A 135.9(5) 2_767 . ?
O32 Na6 O47 114.4(5) 2_767 . ?
O32A Na6 Na7 134.4(5) 2_767 . ?
O32A Na6 O36A 87.9(6) 2_767 . ?
O32A Na6 O45A 102.8(9) 2_767 . ?
O32A Na6 O46 172.9(5) 2_767 . ?
O32A Na6 O47A 88.4(6) 2_767 . ?
O36 Na6 Na7A 44.7(3) . . ?
O36 Na6 O32 108.0(4) . 2_767 ?
O36 Na6 O46 70.8(2) . . ?
O36 Na6 O47 77.5(3) . . ?
O36A Na6 Na7 66.7(3) . . ?
O36A Na6 O45A 168.3(8) . . ?
O36A Na6 O46 85.4(2) . . ?
O36A Na6 O47A 87.6(4) . . ?
O45 Na6 Na7A 124.6(2) . . ?
O45 Na6 O32 76.0(4) . 2_767 ?
O45 Na6 O36 167.9(3) . . ?
O45 Na6 O46 106.2(2) . . ?
O45 Na6 O47 90.5(2) . . ?
O45A Na6 Na7 107.6(7) . . ?
O46 Na6 Na7 39.9(2) . . ?
O46 Na6 Na7A 46.2(2) . . ?
O46 Na6 O32 175.5(5) . 2_767 ?
O46 Na6 O45A 84.1(7) . . ?
O46 Na6 O47 69.73(19) . . ?
O47 Na6 Na7A 39.6(2) . . ?
O47A Na6 Na7 55.0(4) . . ?
O47A Na6 O45A 97.4(7) . . ?
O47A Na6 O46 89.0(4) . . ?
S8 Na7 Na2 119.7(4) . 2_766 ?
S8 Na7 Na6 66.6(3) . . ?
Na2 Na7 Na6 172.0(4) 2_766 . ?
O16A Na7 S8 160.6(6) 1_645 . ?
O16A Na7 Na6 96.9(5) 1_645 . ?
O16A Na7 O47A 78.4(5) 1_645 . ?
O29 Na7 S8 91.2(4) . . ?
O29 Na7 Na2 49.9(3) . 2_766 ?
O29 Na7 Na6 137.3(4) . . ?
O29 Na7 O16A 95.1(5) . 1_645 ?
O29 Na7 O37 87.0(5) . 2_766 ?
O29 Na7 O47A 100.9(5) . . ?
O35A Na7 S8 19.7(3) . . ?
O35A Na7 Na6 85.6(5) . . ?
O35A Na7 O29 79.5(5) . . ?
O35A Na7 O46 98.3(6) . . ?
O35A Na7 O47A 100.1(6) . . ?
O37 Na7 S8 96.7(4) 2_766 . ?
O37 Na7 Na2 47.3(3) 2_766 2_766 ?
O37 Na7 Na6 129.6(4) 2_766 . ?
O37 Na7 O47A 172.1(6) 2_766 . ?
O46 Na7 S8 87.3(4) . . ?
O46 Na7 Na2 128.9(5) . 2_766 ?
O46 Na7 Na6 44.2(3) . . ?
O46 Na7 O16A 87.2(5) . 1_645 ?
O46 Na7 O29 176.8(6) . . ?
O46 Na7 O37 90.4(4) . 2_766 ?
O46 Na7 O47A 81.7(5) . . ?
O47A Na7 S8 82.4(4) . . ?
O47A Na7 Na6 42.9(3) . . ?
S8 Na7A Na2 112.3(3) . 2_766 ?
S8 Na7A Na6 66.9(2) . . ?
Na6 Na7A Na2 160.7(3) . 2_766 ?
O16 Na7A S8 155.6(4) 1_645 . ?
O16 Na7A Na2 44.5(2) 1_645 2_766 ?
O16 Na7A Na6 131.3(3) 1_645 . ?
O16 Na7A O36 170.0(5) 1_645 . ?
O16 Na7A O46 100.2(4) 1_645 . ?
O29 Na7A S8 90.7(3) . . ?
O29 Na7A Na2 46.7(2) . 2_766 ?
O29 Na7A Na6 149.3(4) . . ?
O29 Na7A O16 76.9(4) . 1_645 ?
O29 Na7A O36 109.5(4) . . ?
O29 Na7A O46 155.4(5) . . ?
O36 Na7A S8 22.8(2) . . ?
O36 Na7A Na2 134.8(4) . 2_766 ?
O36 Na7A Na6 44.7(3) . . ?
O36 Na7A O46 70.7(3) . . ?
O46 Na7A S8 82.2(3) . . ?
O46 Na7A Na2 114.9(4) . 2_766 ?
O46 Na7A Na6 46.1(2) . . ?
O47 Na7A S8 106.4(4) . . ?
O47 Na7A Na2 140.8(4) . 2_766 ?
O47 Na7A Na6 47.4(3) . . ?
O47 Na7A O16 97.6(4) . 1_645 ?
O47 Na7A O29 129.3(5) . . ?
O47 Na7A O36 84.2(4) . . ?
O47 Na7A O46 75.3(3) . . ?
Na8 Na8 S7 0(10) 2_757 2_767 ?
Na8 Na8 O27 0(10) 2_757 2_767 ?
Na8 Na8 O27 0(10) 2_757 1_545 ?
Na8 Na8 O32 0(10) 2_757 2_767 ?
Na8 Na8 O32 0(10) 2_757 1_545 ?
Na8 Na8 O32A 0(10) 2_757 2_767 ?
Na8 Na8 O32A 0(10) 2_757 1_545 ?
Na8 Na8 O33A 0(10) 2_757 1_545 ?
Na8 Na8 O33A 0(10) 2_757 2_767 ?
Na8 Na8 O45 0(10) 2_757 . ?
Na8 Na8 O45 0(10) 2_757 2_757 ?
O27 Na8 S7 97.48(8) 1_545 2_767 ?
O27 Na8 S7 82.52(8) 2_767 2_767 ?
O27 Na8 O27 180.0 2_767 1_545 ?
O27 Na8 O32 86.2(5) 1_545 1_545 ?
O27 Na8 O32 86.2(5) 2_767 2_767 ?
O27 Na8 O32 93.8(5) 1_545 2_767 ?
O27 Na8 O32 93.8(5) 2_767 1_545 ?
O27 Na8 O32A 86.1(5) 2_767 2_767 ?
O27 Na8 O32A 86.1(5) 1_545 1_545 ?
O27 Na8 O32A 93.9(5) 2_767 1_545 ?
O27 Na8 O32A 93.9(5) 1_545 2_767 ?
O27 Na8 O33A 103.12(18) 1_545 2_767 ?
O27 Na8 O33A 103.12(18) 2_767 1_545 ?
O27 Na8 O33A 76.88(18) 2_767 2_767 ?
O27 Na8 O33A 76.88(18) 1_545 1_545 ?
O27 Na8 O45 92.94(18) 2_767 . ?
O27 Na8 O45 87.06(18) 1_545 . ?
O27 Na8 O45 87.06(18) 2_767 2_757 ?
O27 Na8 O45 92.94(18) 1_545 2_757 ?
O32 Na8 S7 156.9(3) 1_545 2_767 ?
O32 Na8 S7 23.1(3) 2_767 2_767 ?
O32 Na8 O32 180.0 2_767 1_545 ?
O32 Na8 O32A 3.6(5) 1_545 1_545 ?
O32 Na8 O32A 176.4(5) 2_767 1_545 ?
O32 Na8 O32A 176.4(5) 1_545 2_767 ?
O32 Na8 O32A 3.6(5) 2_767 2_767 ?
O32 Na8 O33A 133.9(4) 1_545 2_767 ?
O32 Na8 O33A 46.1(4) 1_545 1_545 ?
O32 Na8 O33A 46.1(4) 2_767 2_767 ?
O32 Na8 O33A 133.9(4) 2_767 1_545 ?
O32 Na8 O45 74.1(3) 2_767 . ?
O32 Na8 O45 105.9(3) 2_767 2_757 ?
O32 Na8 O45 74.1(3) 1_545 2_757 ?
O32 Na8 O45 105.9(3) 1_545 . ?
O45 Na8 S7 82.92(13) 2_757 2_767 ?
O45 Na8 S7 97.08(13) . 2_767 ?
O45 Na8 O32A 70.6(3) 2_757 1_545 ?
O45 Na8 O32A 109.4(3) 2_757 2_767 ?
O45 Na8 O32A 109.4(3) . 1_545 ?
O45 Na8 O32A 70.6(3) . 2_767 ?
O45 Na8 O33A 60.5(2) . 1_545 ?
O45 Na8 O33A 119.5(2) 2_757 1_545 ?
O45 Na8 O33A 60.5(2) 2_757 2_767 ?
O45 Na8 O33A 119.5(2) . 2_767 ?
O45 Na8 O45 180.0(2) 2_757 . ?
Na5 Na9 H44 54.2(2) 1_565 1_565 ?
O25 Na9 Na5 44.40(17) . 1_565 ?
O25 Na9 O44 81.9(3) . 1_565 ?
O25 Na9 H44 94.0(3) . 1_565 ?
O44 Na9 Na5 40.35(14) 1_565 1_565 ?
O44 Na9 H44 14.18(8) 1_565 1_565 ?
O48 Na9 O25 80.3(4) . . ?
O50 Na9 O25 127.6(8) . . ?
O50 Na9 O48 113.2(9) . . ?
Na5 Na9A H44 70.5(3) 1_565 1_565 ?
O21 Na9A Na5 52.35(19) . 1_565 ?
O21 Na9A H44 99.4(3) . 1_565 ?
O25 Na9A Na5 59.6(2) . 1_565 ?
O25 Na9A O21 97.1(3) . . ?
O25 Na9A O44 92.4(4) . 1_565 ?
O25 Na9A H44 97.2(4) . 1_565 ?
O44 Na9A Na5 52.3(2) 1_565 1_565 ?
O44 Na9A O21 80.6(3) 1_565 . ?
O44 Na9A H44 20.13(9) 1_565 1_565 ?
O49 Na9A Na5 133.9(7) . 1_565 ?
O49 Na9A O21 81.6(6) . . ?
O49 Na9A O25 138.7(7) . . ?
O49 Na9A O44 127.5(7) . 1_565 ?
O49 Na9A H44 123.9(7) . 1_565 ?
C30 O2 H2 109.5 . . ?
C88 O4 H4 109.5 . . ?
S1A O13 Na3 138.4(9) . . ?
S1 O13A Na1 144.1(5) . . ?
S1 O13A Na3A 96.9(3) . . ?
Na1 O13A Na3A 112.2(2) . . ?
S1 O14A Na2 116.5(4) . . ?
S1A O15 Na1 117.2(7) . . ?
S1A O15 Na2 125.8(6) . . ?
Na1 O15 Na2 95.8(3) . . ?
S1 O15A Na3A 102.8(4) . . ?
S2 O16 Na2 133.8(3) . 2_676 ?
S2 O16 Na7A 131.3(4) . 1_465 ?
Na7A O16 Na2 93.8(3) 1_465 2_676 ?
S2 O16A Na7 139.3(8) . 1_465 ?
S2 O17A Na4 149.8(8) . 1_565 ?
S2 O18 Na1 126.9(4) . 2_676 ?
S2 O18 Na4 139.6(4) . 1_565 ?
Na4 O18 Na1 88.76(16) 1_565 2_676 ?
S2 O18A Na1 135.1(6) . 2_676 ?
S2 O18A Na2 125.0(6) . 2_676 ?
Na1 O18A Na2 97.7(3) 2_676 2_676 ?
S3 O19 Na4 130.9(3) . 1_565 ?
S3 O20 Na5 95.03(18) . 1_565 ?
S3 O21 Na5 97.3(2) . 1_565 ?
S3 O21 Na9A 136.9(3) . . ?
Na5 O21 Na9A 66.3(2) 1_565 . ?
S4 O23 Na3A 137.1(3) . . ?
S4A O23A Na3 125.2(8) . . ?
Na3 O23A Na3 98.8(4) 2_666 . ?
S4 O24 Na1 130.0(4) . 2_666 ?
S4 O24 Na3A 123.2(4) . 2_666 ?
Na1 O24 Na3A 101.53(19) 2_666 2_666 ?
S5 O25 Na5 95.3(2) . 1_565 ?
S5 O25 Na9 139.9(3) . . ?
S5 O25 Na9A 162.7(3) . . ?
Na9A O25 Na5 73.7(3) . 1_565 ?
S5 O26 Na5 99.2(2) . 1_565 ?
S5 O26 Na6 134.6(2) . 1_565 ?
Na6 O26 Na5 107.77(14) 1_565 1_565 ?
S5 O27 Na8 140.5(3) . 1_565 ?
S6 O29 Na2 97.2(2) . 2_766 ?
S6 O29 Na7 141.9(4) . . ?
S6 O29 Na7A 132.8(4) . . ?
Na7A O29 Na2 92.3(3) . 2_766 ?
S6 O30 Na1 131.3(2) . 2_766 ?
S6 O30 Na2 95.06(18) . 2_766 ?
Na1 O30 Na2 90.74(11) 2_766 2_766 ?
S7 O32 Na6 139.6(11) . 2_767 ?
S7 O32 Na8 115.7(10) . 1_565 ?
Na8 O32 Na6 98.2(5) 1_565 2_767 ?
S7 O32A Na6 150.6(15) . 2_767 ?
S7 O32A Na8 99.1(10) . 1_565 ?
Na6 O32A Na8 94.2(5) 2_767 1_565 ?
S7 O33A Na8 104.8(6) . 1_565 ?
S8 O35A Na7 126.6(8) . . ?
S8 O36 Na6 148.9(5) . . ?
S8 O36 Na7A 116.4(6) . . ?
Na6 O36 Na7A 90.5(3) . . ?
S8 O36A Na5 98.7(4) . . ?
S8 O36A Na6 144.8(6) . . ?
Na6 O36A Na5 102.1(3) . . ?
Na2 O37 H37 46.5 . . ?
C125 O37 Na2 107.1(5) . . ?
C125 O37 H37 109.5 . . ?
Na2 O38 H38 98.7 . . ?
C126 O38 Na2 134.2(6) . . ?
C126 O38 H38 109.5 . . ?
Na2 O38A H38A 44.1 . . ?
C126 O38A Na2 147.8(14) . . ?
C126 O38A H38A 109.5 . . ?
Na3A O39 H39 45.6 . . ?
C127 O39 Na3 123.2(5) . . ?
C127 O39 Na3A 118.4(5) . . ?
C127 O39 H39 109.5 . . ?
Na5 O44 H44 127.9 . . ?
C132 O44 Na5 115.5(4) . . ?
C132 O44 H44 109.5 . . ?
Na6 O45 Na8 96.6(2) . . ?
Na6 O45 H45 127.1 . . ?
Na8 O45 H45 75.0 . . ?
C1M O45 Na6 120.4(6) . . ?
C1M O45 Na8 116.2(7) . . ?
C1M O45 H45 109.5 . . ?
Na6 O45A H45A 114.1 . . ?
C133 O45A Na6 134(2) . . ?
C133 O45A H45A 109.5 . . ?
Na6 O46 Na7A 87.7(3) . . ?
Na6 O46 H46 131.5 . . ?
Na7 O46 Na6 96.0(4) . . ?
Na7A O46 H46 90.0 . . ?
C134 O46 Na6 109.5(4) . . ?
C134 O46 Na7 130.3(5) . . ?
C134 O46 Na7A 128.5(5) . . ?
C134 O46 H46 109.5 . . ?
Na6 O47 H47 58.1 . . ?
Na7A O47 Na6 93.0(3) . . ?
Na7A O47 H47 138.8 . . ?
C1L O47 Na6 112.7(6) . . ?
C1L O47 Na7A 108.7(6) . . ?
C1L O47 H47 109.5 . . ?
Na6 O47A Na7 82.1(5) . . ?
Na6 O47A H47A 50.0 . . ?
Na7 O47A H47A 125.4 . . ?
C135 O47A Na6 118.7(11) . . ?
C135 O47A Na7 116.8(12) . . ?
C135 O47A H47A 109.5 . . ?
Na9 O48 H48 80.4 . . ?
H48 O48 Na9 80.4 . . ?
H48 O48 H48 0.0 . . ?
H48 O48 C136 109.5 . . ?
C136 O48 Na9 151.6(10) . . ?
C136 O48 H48 109.5 . . ?
Na9A O49 H49 55.6 . . ?
C137 O49 Na9A 161(2) . . ?
C137 O49 H49 109.5 . . ?
Na9 O50 H50 65.8 . . ?
C138 O50 Na9 163(2) . . ?
C138 O50 H50 109.5 . . ?
O1 C1 Ru1 130.1(2) . . ?
O1 C1 C2 125.5(3) . . ?
O1 C1 C5 127.4(3) . . ?
C2 C1 Ru1 66.45(18) . . ?
C5 C1 Ru1 67.37(19) . . ?
C5 C1 C2 107.1(3) . . ?
C1B C1A H1A 119.2 . . ?
C1B C1A C99 121.6(8) . . ?
C99 C1A H1A 119.2 . . ?
C1A C1B H1B 120.6 . . ?
C1A C1B C1C 118.9(9) . . ?
C1C C1B H1B 120.6 . . ?
C1B C1C H1C 120.1 . . ?
C1D C1C C1B 119.7(10) . . ?
C1D C1C H1C 120.1 . . ?
C1C C1D H1D 119.6 . . ?
C1C C1D C1E 120.7(11) . . ?
C1E C1D H1D 119.6 . . ?
C1D C1E H1E 116.1 . . ?
C99 C1E C1D 127.8(10) . . ?
C99 C1E H1E 116.1 . . ?
C1G C1F C1K 119.8(11) . . ?
C1G C1F C90 113.1(10) . . ?
C1K C1F C90 127.0(9) . . ?
C1F C1G H1G 118.1 . . ?
C1F C1G C1H 123.7(15) . . ?
C1H C1G H1G 118.1 . . ?
C1G C1H H1H 122.2 . . ?
C1G C1H C1I 115.7(16) . . ?
C1I C1H H1H 122.2 . . ?
C1H C1I H1I 119.2 . . ?
C1J C1I C1H 121.7(13) . . ?
C1J C1I H1I 119.2 . . ?
C1I C1J H1J 119.9 . . ?
C1I C1J C1K 120.2(14) . . ?
C1K C1J H1J 119.9 . . ?
C1F C1K C1J 118.7(12) . . ?
C1F C1K H1K 120.7 . . ?
C1J C1K H1K 120.7 . . ?
O47 C1L H1LA 109.5 . . ?
O47 C1L H1LB 109.5 . . ?
O47 C1L H1LC 109.5 . . ?
H1LA C1L H1LB 109.5 . . ?
H1LA C1L H1LC 109.5 . . ?
H1LB C1L H1LC 109.5 . . ?
O45 C1M H1MA 109.5 . . ?
O45 C1M H1MB 109.5 . . ?
O45 C1M H1MC 109.5 . . ?
H1MA C1M H1MB 109.5 . . ?
H1MA C1M H1MC 109.5 . . ?
H1MB C1M H1MC 109.5 . . ?
C1 C2 Ru1 76.46(19) . . ?
C1 C2 C24 126.1(3) . . ?
C3 C2 Ru1 70.42(19) . . ?
C3 C2 C1 107.6(3) . . ?
C3 C2 C24 126.1(3) . . ?
C24 C2 Ru1 123.4(2) . . ?
C2 C3 Ru1 71.67(19) . . ?
C2 C3 C18 126.0(3) . . ?
C4 C3 Ru1 70.12(19) . . ?
C4 C3 C2 108.3(3) . . ?
C4 C3 C18 125.2(3) . . ?
C18 C3 Ru1 130.0(3) . . ?
C3 C4 Ru1 71.90(19) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 C12 124.2(3) . . ?
C5 C4 Ru1 73.23(19) . . ?
C5 C4 C12 126.2(3) . . ?
C12 C4 Ru1 129.7(3) . . ?
C1 C5 Ru1 76.00(19) . . ?
C1 C5 C6 124.9(3) . . ?
C4 C5 Ru1 68.73(19) . . ?
C4 C5 C1 107.7(3) . . ?
C4 C5 C6 126.0(3) . . ?
C6 C5 Ru1 131.4(2) . . ?
C7 C6 C5 118.9(3) . . ?
C11 C6 C5 123.4(3) . . ?
C11 C6 C7 117.6(3) . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.6(4) . . ?
C8 C7 H7 119.2 . . ?
C7 C8 H8 120.3 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 S1 120.8(3) . . ?
C8 C9 S1A 115.8(4) . . ?
C10 C9 S1 119.0(3) . . ?
C10 C9 S1A 122.5(4) . . ?
C10 C9 C8 120.1(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 121.2(4) . . ?
C6 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C4 117.2(3) . . ?
C17 C12 C4 124.1(4) . . ?
C17 C12 C13 118.7(4) . . ?
C12 C13 H13 120.0 . . ?
C12 C13 C14 120.1(4) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.8 . . ?
C15 C14 C13 120.4(5) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.1(5) . . ?
C17 C16 H16 119.5 . . ?
C12 C17 C16 120.3(5) . . ?
C12 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C19 C18 C3 117.1(3) . . ?
C23 C18 C3 123.7(3) . . ?
C23 C18 C19 119.2(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.5(4) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.9(4) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.4(4) . . ?
C23 C22 H22 119.8 . . ?
C18 C23 C22 120.2(4) . . ?
C18 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C2 121.3(3) . . ?
C29 C24 C2 120.2(3) . . ?
C29 C24 C25 118.5(3) . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.7(3) . . ?
C26 C25 H25 119.7 . . ?
C25 C26 H26 120.4 . . ?
C27 C26 C25 119.2(4) . . ?
C27 C26 H26 120.4 . . ?
C26 C27 S2 120.9(3) . . ?
C28 C27 S2 118.2(3) . . ?
C28 C27 C26 120.9(3) . . ?
C27 C28 H28 120.2 . . ?
C27 C28 C29 119.7(4) . . ?
C29 C28 H28 120.2 . . ?
C24 C29 H29 119.5 . . ?
C28 C29 C24 121.0(4) . . ?
C28 C29 H29 119.5 . . ?
O2 C30 Ru2 129.6(2) . . ?
O2 C30 C31 128.4(3) . . ?
O2 C30 C34 123.7(3) . . ?
C31 C30 Ru2 67.3(2) . . ?
C31 C30 C34 107.8(3) . . ?
C34 C30 Ru2 67.06(19) . . ?
C30 C31 Ru2 76.6(2) . . ?
C30 C31 C32 107.3(3) . . ?
C30 C31 C53 126.4(3) . . ?
C32 C31 Ru2 68.2(2) . . ?
C32 C31 C53 124.8(3) . . ?
C53 C31 Ru2 131.2(3) . . ?
C31 C32 Ru2 73.7(2) . . ?
C31 C32 C47 124.0(4) . . ?
C33 C32 Ru2 71.3(2) . . ?
C33 C32 C31 108.5(3) . . ?
C33 C32 C47 125.6(3) . . ?
C47 C32 Ru2 133.4(3) . . ?
C32 C33 Ru2 70.5(2) . . ?
C32 C33 C34 108.2(3) . . ?
C32 C33 C41 125.8(3) . . ?
C34 C33 Ru2 73.5(2) . . ?
C34 C33 C41 125.4(3) . . ?
C41 C33 Ru2 128.3(3) . . ?
C30 C34 Ru2 76.43(19) . . ?
C30 C34 C35 124.2(3) . . ?
C33 C34 Ru2 68.82(19) . . ?
C33 C34 C30 107.7(3) . . ?
C33 C34 C35 126.9(3) . . ?
C35 C34 Ru2 130.4(3) . . ?
C36 C35 C34 122.5(3) . . ?
C36 C35 C40 119.2(3) . . ?
C40 C35 C34 118.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.3(4) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37A 120.0 . . ?
C36 C37 C38 119.9(4) . . ?
C38 C37 H37A 120.0 . . ?
C37 C38 S4 120.2(3) . . ?
C37 C38 S4A 119.2(5) . . ?
C39 C38 S4 119.1(3) . . ?
C39 C38 S4A 120.2(5) . . ?
C39 C38 C37 120.5(4) . . ?
C38 C39 H39A 120.3 . . ?
C38 C39 C40 119.5(4) . . ?
C40 C39 H39A 120.3 . . ?
C35 C40 H40 119.7 . . ?
C39 C40 C35 120.6(4) . . ?
C39 C40 H40 119.7 . . ?
C42 C41 C33 123.2(4) . . ?
C46 C41 C33 117.4(4) . . ?
C46 C41 C42 119.4(4) . . ?
C41 C42 H42 119.8 . . ?
C43 C42 C41 120.4(5) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.3 . . ?
C44 C43 C42 119.4(5) . . ?
C44 C43 H43 120.3 . . ?
C43 C44 H44A 119.3 . . ?
C45 C44 C43 121.3(5) . . ?
C45 C44 H44A 119.3 . . ?
C44 C45 H45B 120.1 . . ?
C44 C45 C46 119.7(5) . . ?
C46 C45 H45B 120.1 . . ?
C41 C46 C45 119.7(5) . . ?
C41 C46 H46A 120.1 . . ?
C45 C46 H46A 120.1 . . ?
C48 C47 C32 117.7(4) . . ?
C48 C47 C52 119.0(5) . . ?
C52 C47 C32 123.3(5) . . ?
C47 C48 H48A 119.7 . . ?
C47 C48 C49 120.6(7) . . ?
C49 C48 H48A 119.7 . . ?
C48 C49 H49A 120.0 . . ?
C50 C49 C48 119.9(8) . . ?
C50 C49 H49A 120.0 . . ?
C49 C50 H50A 119.4 . . ?
C51 C50 C49 121.2(6) . . ?
C51 C50 H50A 119.4 . . ?
C50 C51 H51 120.1 . . ?
C50 C51 C52 119.9(7) . . ?
C52 C51 H51 120.1 . . ?
C47 C52 H52 120.3 . . ?
C51 C52 C47 119.4(7) . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C31 121.4(4) . . ?
C58 C53 C31 119.5(3) . . ?
C58 C53 C54 118.9(4) . . ?
C53 C54 H54 119.7 . . ?
C55 C54 C53 120.6(4) . . ?
C55 C54 H54 119.7 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.1(4) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 S3 119.7(3) . . ?
C55 C56 C57 120.2(4) . . ?
C57 C56 S3 120.1(4) . . ?
C56 C57 H57 120.5 . . ?
C58 C57 C56 119.0(4) . . ?
C58 C57 H57 120.5 . . ?
C53 C58 C57 121.2(4) . . ?
C53 C58 H58 119.4 . . ?
C57 C58 H58 119.4 . . ?
O3 C59 Ru3 131.3(2) . . ?
O3 C59 C60 127.8(3) . . ?
O3 C59 C63 125.5(3) . . ?
C60 C59 Ru3 65.22(18) . . ?
C60 C59 C63 106.6(3) . . ?
C63 C59 Ru3 65.67(17) . . ?
C59 C60 Ru3 78.68(19) . . ?
C59 C60 C82 125.7(3) . . ?
C61 C60 Ru3 68.2(2) . . ?
C61 C60 C59 107.6(3) . . ?
C61 C60 C82 125.3(3) . . ?
C82 C60 Ru3 129.1(2) . . ?
C60 C61 Ru3 73.7(2) . . ?
C60 C61 C76 126.9(3) . . ?
C62 C61 Ru3 71.3(2) . . ?
C62 C61 C60 108.5(3) . . ?
C62 C61 C76 122.8(3) . . ?
C76 C61 Ru3 133.2(3) . . ?
C61 C62 Ru3 70.1(2) . . ?
C61 C62 C70 122.2(3) . . ?
C63 C62 Ru3 73.81(19) . . ?
C63 C62 C61 107.9(3) . . ?
C63 C62 C70 128.2(3) . . ?
C70 C62 Ru3 133.0(2) . . ?
C59 C63 Ru3 78.23(18) . . ?
C59 C63 C64 124.9(3) . . ?
C62 C63 Ru3 68.57(18) . . ?
C62 C63 C59 108.3(3) . . ?
C62 C63 C64 125.8(3) . . ?
C64 C63 Ru3 127.9(2) . . ?
C65 C64 C63 121.0(3) . . ?
C69 C64 C63 120.4(3) . . ?
C69 C64 C65 118.7(3) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(3) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 120.4 . . ?
C67 C66 C65 119.2(4) . . ?
C67 C66 H66 120.4 . . ?
C66 C67 S5 119.7(3) . . ?
C66 C67 C68 120.9(3) . . ?
C68 C67 S5 119.4(3) . . ?
C67 C68 H68 120.3 . . ?
C67 C68 C69 119.5(4) . . ?
C69 C68 H68 120.3 . . ?
C64 C69 C68 120.7(4) . . ?
C64 C69 H69 119.6 . . ?
C68 C69 H69 119.6 . . ?
C71 C70 C62 124.7(3) . . ?
C75 C70 C62 116.4(3) . . ?
C75 C70 C71 118.5(4) . . ?
C70 C71 H71 120.0 . . ?
C70 C71 C72 120.1(4) . . ?
C72 C71 H71 120.0 . . ?
C71 C72 H72 119.6 . . ?
C73 C72 C71 120.9(4) . . ?
C73 C72 H72 119.6 . . ?
C72 C73 H73 120.2 . . ?
C72 C73 C74 119.7(4) . . ?
C74 C73 H73 120.2 . . ?
C73 C74 H74 120.0 . . ?
C73 C74 C75 119.9(4) . . ?
C75 C74 H74 120.0 . . ?
C70 C75 C74 120.8(4) . . ?
C70 C75 H75 119.6 . . ?
C74 C75 H75 119.6 . . ?
C77 C76 C61 117.8(4) . . ?
C77 C76 C81 118.4(4) . . ?
C81 C76 C61 123.2(4) . . ?
C76 C77 H77 119.6 . . ?
C76 C77 C78 120.9(5) . . ?
C78 C77 H77 119.6 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 119.9(6) . . ?
C79 C78 H78 120.0 . . ?
C78 C79 H79 119.7 . . ?
C80 C79 C78 120.6(5) . . ?
C80 C79 H79 119.7 . . ?
C79 C80 H80 119.8 . . ?
C79 C80 C81 120.4(6) . . ?
C81 C80 H80 119.8 . . ?
C76 C81 C80 119.8(5) . . ?
C76 C81 H81 120.1 . . ?
C80 C81 H81 120.1 . . ?
C83 C82 C60 120.8(3) . . ?
C83 C82 C87 118.6(3) . . ?
C87 C82 C60 120.5(3) . . ?
C82 C83 H83 119.1 . . ?
C82 C83 C84 121.8(4) . . ?
C84 C83 H83 119.1 . . ?
C83 C84 H84 120.4 . . ?
C85 C84 C83 119.2(4) . . ?
C85 C84 H84 120.4 . . ?
C84 C85 S6 120.6(3) . . ?
C84 C85 C86 119.9(4) . . ?
C86 C85 S6 119.4(3) . . ?
C85 C86 H86 120.2 . . ?
C87 C86 C85 119.5(4) . . ?
C87 C86 H86 120.2 . . ?
C82 C87 H87 119.6 . . ?
C86 C87 C82 120.8(4) . . ?
C86 C87 H87 119.6 . . ?
O4 C88 Ru4 129.4(3) . . ?
O4 C88 C89 128.5(4) . . ?
O4 C88 C92 123.4(3) . . ?
C89 C88 Ru4 68.1(2) . . ?
C92 C88 Ru4 67.6(2) . . ?
C92 C88 C89 108.0(4) . . ?
C88 C89 Ru4 75.5(2) . . ?
C88 C89 C111 126.9(4) . . ?
C90 C89 Ru4 68.6(2) . . ?
C90 C89 C88 107.4(3) . . ?
C90 C89 C111 124.9(4) . . ?
C111 C89 Ru4 129.5(3) . . ?
C1F C90 Ru4 122.9(6) . . ?
C89 C90 Ru4 73.6(2) . . ?
C89 C90 C1F 132.2(6) . . ?
C89 C90 C91 108.8(4) . . ?
C89 C90 C105 117.6(6) . . ?
C91 C90 Ru4 71.6(2) . . ?
C91 C90 C1F 118.9(6) . . ?
C91 C90 C105 129.8(6) . . ?
C105 C90 Ru4 138.2(6) . . ?
C90 C91 Ru4 70.1(2) . . ?
C90 C91 C92 107.2(4) . . ?
C90 C91 C99 126.2(4) . . ?
C92 C91 Ru4 72.3(2) . . ?
C92 C91 C99 126.3(4) . . ?
C99 C91 Ru4 128.1(3) . . ?
C88 C92 Ru4 75.9(2) . . ?
C88 C92 C91 108.2(3) . . ?
C88 C92 C93 125.2(4) . . ?
C91 C92 Ru4 69.8(2) . . ?
C91 C92 C93 125.8(3) . . ?
C93 C92 Ru4 128.0(3) . . ?
C94 C93 C92 116.6(5) . . ?
C94A C93 C92 121.9(5) . . ?
C98 C93 C92 125.9(4) . . ?
C98 C93 C94 117.4(5) . . ?
C98A C93 C92 118.5(5) . . ?
C98A C93 C94A 119.5(6) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 C93 119.9(7) . . ?
C95 C94 H94 120.0 . . ?
C93 C94A H94A 119.9 . . ?
C93 C94A C95A 120.2(9) . . ?
C95A C94A H94A 119.9 . . ?
C94 C95 H95 121.2 . . ?
C94 C95 C96 117.7(6) . . ?
C96 C95 H95 121.2 . . ?
C94A C95A H95A 120.0 . . ?
C96 C95A C94A 120.0(9) . . ?
C96 C95A H95A 120.0 . . ?
C95 C96 S8 117.0(4) . . ?
C95A C96 S8 122.6(5) . . ?
C95A C96 C97A 118.6(6) . . ?
C97 C96 S8 121.6(5) . . ?
C97 C96 C95 121.3(5) . . ?
C97A C96 S8 118.1(5) . . ?
C96 C97 H97 119.6 . . ?
C96 C97 C98 120.9(7) . . ?
C98 C97 H97 119.6 . . ?
C96 C97A H97A 119.8 . . ?
C96 C97A C98A 120.3(8) . . ?
C98A C97A H97A 119.8 . . ?
C93 C98 C97 122.5(6) . . ?
C93 C98 H98 118.8 . . ?
C97 C98 H98 118.8 . . ?
C93 C98A C97A 119.9(8) . . ?
C93 C98A H98A 120.0 . . ?
C97A C98A H98A 120.0 . . ?
C1E C99 C1A 110.9(6) . . ?
C1E C99 C91 129.2(6) . . ?
C91 C99 C1A 119.9(5) . . ?
C100 C99 C91 113.4(5) . . ?
C104 C99 C91 120.0(5) . . ?
C104 C99 C100 123.1(6) . . ?
C99 C100 H100 122.1 . . ?
C101 C100 C99 115.9(8) . . ?
C101 C100 H100 122.1 . . ?
C100 C101 H101 119.4 . . ?
C102 C101 C100 121.3(9) . . ?
C102 C101 H101 119.4 . . ?
C101 C102 H102 120.5 . . ?
C101 C102 C103 119.0(10) . . ?
C103 C102 H102 120.5 . . ?
C102 C103 H103 119.7 . . ?
C102 C103 C104 120.7(10) . . ?
C104 C103 H103 119.7 . . ?
C99 C104 C103 118.2(8) . . ?
C99 C104 H104 120.9 . . ?
C103 C104 H104 120.9 . . ?
C106 C105 C90 120.3(12) . . ?
C110 C105 C90 120.9(11) . . ?
C110 C105 C106 118.5(12) . . ?
C105 C106 H106 120.0 . . ?
C107 C106 C105 120.0(16) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 H107 121.3 . . ?
C106 C107 C108 117.3(16) . . ?
C108 C107 H107 121.3 . . ?
C107 C108 H108 118.0 . . ?
C109 C108 C107 124.0(16) . . ?
C109 C108 H108 118.0 . . ?
C108 C109 H109 121.1 . . ?
C108 C109 C110 117.9(17) . . ?
C110 C109 H109 121.1 . . ?
C105 C110 C109 122.3(13) . . ?
C105 C110 H110 118.8 . . ?
C109 C110 H110 118.8 . . ?
C112 C111 C89 121.5(4) . . ?
C112 C111 C116 118.7(4) . . ?
C116 C111 C89 119.7(4) . . ?
C111 C112 H112 119.6 . . ?
C111 C112 C113 120.8(5) . . ?
C113 C112 H112 119.6 . . ?
C112 C113 H113 120.1 . . ?
C114 C113 C112 119.7(4) . . ?
C114 C113 H113 120.1 . . ?
C113 C114 S7 119.8(4) . . ?
C113 C114 C115 120.4(4) . . ?
C115 C114 S7 119.7(4) . . ?
C114 C115 H115 120.2 . . ?
C116 C115 C114 119.6(5) . . ?
C116 C115 H115 120.2 . . ?
C111 C116 H116 119.6 . . ?
C115 C116 C111 120.7(4) . . ?
C115 C116 H116 119.6 . . ?
O5 C117 Ru1 179.4(4) . . ?
O6 C118 Ru1 174.6(4) . . ?
O7 C119 Ru2 178.3(4) . . ?
O8 C120 Ru2 176.5(5) . . ?
O9 C121 Ru3 177.9(5) . . ?
O10 C122 Ru3 178.1(3) . . ?
O11 C123 Ru4 176.6(4) . . ?
O12 C124 Ru4 161.9(8) . . ?
O12A C124 Ru4 166.6(6) . . ?
O37 C125 H12A 109.5 . . ?
O37 C125 H12B 109.5 . . ?
O37 C125 H12C 109.5 . . ?
H12A C125 H12B 109.5 . . ?
H12A C125 H12C 109.5 . . ?
H12B C125 H12C 109.5 . . ?
O38 C126 H12D 109.5 . . ?
O38 C126 H12E 109.5 . . ?
O38 C126 H12F 109.5 . . ?
O38A C126 H12G 109.5 . . ?
O38A C126 H12H 109.5 . . ?
O38A C126 H12I 109.5 . . ?
H12D C126 H12E 109.5 . . ?
H12D C126 H12F 109.5 . . ?
H12E C126 H12F 109.5 . . ?
H12G C126 H12H 109.5 . . ?
H12G C126 H12I 109.5 . . ?
H12H C126 H12I 109.5 . . ?
O39 C127 H12J 109.5 . . ?
O39 C127 H12K 109.5 . . ?
O39 C127 H12L 109.5 . . ?
H12J C127 H12K 109.5 . . ?
H12J C127 H12L 109.5 . . ?
H12K C127 H12L 109.5 . . ?
O44 C132 H13A 109.5 . . ?
O44 C132 H13B 109.5 . . ?
O44 C132 H13C 109.5 . . ?
H13A C132 H13B 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
O45A C133 H13D 109.5 . . ?
O45A C133 H13E 109.5 . . ?
O45A C133 H13F 109.5 . . ?
H13D C133 H13E 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
O46 C134 H13G 109.5 . . ?
O46 C134 H13H 109.5 . . ?
O46 C134 H13I 109.5 . . ?
H13G C134 H13H 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
O47A C135 H13J 109.5 . . ?
O47A C135 H13K 109.5 . . ?
O47A C135 H13L 109.5 . . ?
H13J C135 H13K 109.5 . . ?
H13J C135 H13L 109.5 . . ?
H13K C135 H13L 109.5 . . ?
O48 C136 H13M 109.5 . . ?
O48 C136 H13N 109.5 . . ?
O48 C136 H13O 109.5 . . ?
H13M C136 H13N 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
O49 C137 H13P 109.5 . . ?
O49 C137 H13Q 109.5 . . ?
O49 C137 H13R 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
O50 C138 H13S 109.5 . . ?
O50 C138 H13T 109.5 . . ?
O50 C138 H13U 109.5 . . ?
H13S C138 H13T 109.5 . . ?
H13S C138 H13U 109.5 . . ?
H13T C138 H13U 109.5 . . ?
O17A Na4 O40 89.4(3) 1_545 . ?
O17A Na4 O41A 164.3(7) 1_545 . ?
O17A Na4 O42 66.5(4) 1_545 . ?
O17A Na4 O43 101.7(3) 1_545 . ?
O18 Na4 Na1 47.16(14) 1_545 2_666 ?
O18 Na4 O19 93.59(17) 1_545 1_545 ?
O18 Na4 O40 75.13(16) 1_545 . ?
O18 Na4 O41B 163.0(5) 1_545 . ?
O18 Na4 O42 88.3(3) 1_545 . ?
O18 Na4 O43 77.99(16) 1_545 . ?
O19 Na4 Na1 125.23(12) 1_545 2_666 ?
O19 Na4 O40 168.61(16) 1_545 . ?
O19 Na4 O41B 85.8(4) 1_545 . ?
O19 Na4 O42 88.3(2) 1_545 . ?
O40 Na4 Na1 47.27(10) . 2_666 ?
O40 Na4 O42 89.8(2) . . ?
O41 Na4 O40 90.7(5) . . ?
O41 Na4 O42 82.2(5) . . ?
O41 Na4 O43 109.2(5) . . ?
O41A Na4 O40 92.8(7) . . ?
O41A Na4 O42 98.0(7) . . ?
O41A Na4 O43 94.0(6) . . ?
O41B Na4 Na1 120.7(4) . 2_666 ?
O41B Na4 O40 105.4(4) . . ?
O41B Na4 O42 108.6(5) . . ?
O42 Na4 Na1 119.8(3) . 2_666 ?
O43 Na4 Na1 45.06(9) . 2_666 ?
O43 Na4 O19 99.41(16) . 1_545 ?
O43 Na4 O40 80.00(14) . . ?
O43 Na4 O41B 85.3(5) . . ?
O43 Na4 O42 164.6(3) . . ?
Na4 O40 H40B 63.6 . . ?
Na4 O40 H40A 50.6 . . ?
C1P O40 Na4 108.6(8) . . ?
C1P O40 H40A 109.5 . . ?
C128 O40 Na4 132.6(6) . . ?
C128 O40 H40B 109.5 . . ?
Na4 O41 H41 88.8 . . ?
C1O O41 Na4 138.2(14) . . ?
C1O O41 H41 109.5 . . ?
Na4 O41A H41A 108.0 . . ?
C129 O41A Na4 133.5(18) . . ?
C129 O41A H41A 109.5 . . ?
Na4 O41B H41B 122.7 . . ?
C1N O41B Na4 127.8(13) . . ?
C1N O41B H41B 109.5 . . ?
Na4 O42 H42A 78.0 . . ?
C130 O42 Na4 152.4(13) . . ?
C130 O42 H42A 109.5 . . ?
Na1 O43 H43A 42.5 2_666 . ?
Na4 O43 Na1 90.60(14) . 2_666 ?
Na4 O43 H43A 128.0 . . ?
C131 O43 Na1 118.9(5) . 2_666 ?
C131 O43 Na4 114.2(4) . . ?
C131 O43 H43A 109.5 . . ?
C140 O52 H52A 109.5 . . ?
O41B C1N H1NA 109.5 . . ?
O41B C1N H1NB 109.5 . . ?
O41B C1N H1NC 109.5 . . ?
H1NA C1N H1NB 109.5 . . ?
H1NA C1N H1NC 109.5 . . ?
H1NB C1N H1NC 109.5 . . ?
O41 C1O H1OA 109.5 . . ?
O41 C1O H1OB 109.5 . . ?
O41 C1O H1OC 109.5 . . ?
H1OA C1O H1OB 109.5 . . ?
H1OA C1O H1OC 109.5 . . ?
H1OB C1O H1OC 109.5 . . ?
O40 C1P H1PA 109.5 . . ?
O40 C1P H1PB 109.5 . . ?
O40 C1P H1PC 109.5 . . ?
H1PA C1P H1PB 109.5 . . ?
H1PA C1P H1PC 109.5 . . ?
H1PB C1P H1PC 109.5 . . ?
O40 C128 H12M 109.5 . . ?
O40 C128 H12N 109.5 . . ?
O40 C128 H12O 109.5 . . ?
H12M C128 H12N 109.5 . . ?
H12M C128 H12O 109.5 . . ?
H12N C128 H12O 109.5 . . ?
O41A C129 H12P 109.5 . . ?
O41A C129 H12Q 109.5 . . ?
O41A C129 H12R 109.5 . . ?
H12P C129 H12Q 109.5 . . ?
H12P C129 H12R 109.5 . . ?
H12Q C129 H12R 109.5 . . ?
O42 C130 H13V 109.5 . . ?
O42 C130 H13W 109.5 . . ?
O42 C130 H13X 109.5 . . ?
H13V C130 H13W 109.5 . . ?
H13V C130 H13X 109.5 . . ?
H13W C130 H13X 109.5 . . ?
O43 C131 H13Y 109.5 . . ?
O43 C131 HB 109.5 . . ?
O43 C131 HC 109.5 . . ?
H13Y C131 HB 109.5 . . ?
H13Y C131 HC 109.5 . . ?
HB C131 HC 109.5 . . ?
O52 C140 H14G 109.5 . . ?
O52 C140 H14H 109.5 . . ?
O52 C140 H14I 109.5 . . ?
H14G C140 H14H 109.5 . . ?
H14G C140 H14I 109.5 . . ?
H14H C140 H14I 109.5 . . ?
C139 O51 H51A 109.5 . . ?
O51 C139 H13Z 109.5 . . ?
O51 C139 HD 109.5 . . ?
O51 C139 HE 109.5 . . ?
H13Z C139 HD 109.5 . . ?
H13Z C139 HE 109.5 . . ?
HD C139 HE 109.5 . . ?
Na3 O53 H53 111.3 2_666 . ?
Na3A O53 Na3 14.67(14) 2_666 2_666 ?
Na3A O53 H53 114.8 2_666 . ?
C141 O53 Na3 127.5(6) . 2_666 ?
C141 O53 Na3A 114.8(6) . 2_666 ?
C141 O53 H53 109.5 . . ?
O53 C141 H14J 109.5 . . ?
O53 C141 H14K 109.5 . . ?
O53 C141 H14L 109.5 . . ?
H14J C141 H14K 109.5 . . ?
H14J C141 H14L 109.5 . . ?
H14K C141 H14L 109.5 . . ?
C142 O54 H54B 109.5 . . ?
C146 O54 H54A 109.5 . . ?
O54 C142 H14A 109.5 . . ?
O54 C142 H14B 109.5 . . ?
O54 C142 H14C 109.5 . . ?
H14A C142 H14B 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
O54 C146 H14D 109.5 . . ?
O54 C146 H14E 109.5 . . ?
O54 C146 H14F 109.5 . . ?
H14D C146 H14E 109.5 . . ?
H14D C146 H14F 109.5 . . ?
H14E C146 H14F 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2 O1 0.84 1.66 2.468(3) 160.5 . yes
O44 H44 O50 0.84 2.34 2.874(18) 122.2 1_545 yes
O45 H45 O33 0.84 1.92 2.729(11) 160.9 1_545 yes
O46 H46 O51 0.84 1.92 2.698(8) 152.6 2_666 yes
C138 H13T O48 0.98 1.69 2.66(2) 174.4 2_677 yes
O41B H41B O34 0.84 1.88 2.668(17) 156.9 . yes
O42 H42A O21 0.84 2.18 2.826(11) 133.2 1_545 yes
C1N H1NC O52 0.98 1.73 2.42(3) 123.9 . yes
C130 H13X O17 0.98 2.10 2.88(2) 135.0 1_545 yes

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 C1 C2 C3 -64.0(2) . . . . ?
Ru1 C1 C2 C24 121.6(3) . . . . ?
Ru1 C1 C5 C4 61.9(2) . . . . ?
Ru1 C1 C5 C6 -131.1(3) . . . . ?
Ru1 C2 C3 C4 -60.9(2) . . . . ?
Ru1 C2 C3 C18 126.6(4) . . . . ?
Ru1 C2 C24 C25 117.9(3) . . . . ?
Ru1 C2 C24 C29 -63.2(4) . . . . ?
Ru1 C3 C4 C5 -64.5(2) . . . . ?
Ru1 C3 C4 C12 126.2(4) . . . . ?
Ru1 C3 C18 C19 153.6(3) . . . . ?
Ru1 C3 C18 C23 -24.8(5) . . . . ?
Ru1 C4 C5 C1 -66.6(2) . . . . ?
Ru1 C4 C5 C6 126.5(3) . . . . ?
Ru1 C4 C12 C13 171.3(3) . . . . ?
Ru1 C4 C12 C17 -11.6(6) . . . . ?
Ru1 C5 C6 C7 142.8(3) . . . . ?
Ru1 C5 C6 C11 -41.1(5) . . . . ?
Ru2 C30 C31 C32 61.7(3) . . . . ?
Ru2 C30 C31 C53 -131.8(4) . . . . ?
Ru2 C30 C34 C33 -62.2(2) . . . . ?
Ru2 C30 C34 C35 130.0(4) . . . . ?
Ru2 C31 C32 C33 63.2(3) . . . . ?
Ru2 C31 C32 C47 -131.8(4) . . . . ?
Ru2 C31 C53 C54 46.7(5) . . . . ?
Ru2 C31 C53 C58 -138.5(3) . . . . ?
Ru2 C32 C33 C34 64.3(3) . . . . ?
Ru2 C32 C33 C41 -123.7(4) . . . . ?
Ru2 C32 C47 C48 -163.7(4) . . . . ?
Ru2 C32 C47 C52 17.2(7) . . . . ?
Ru2 C33 C34 C30 67.2(2) . . . . ?
Ru2 C33 C34 C35 -125.4(4) . . . . ?
Ru2 C33 C41 C42 -32.8(6) . . . . ?
Ru2 C33 C41 C46 147.8(3) . . . . ?
Ru2 C34 C35 C36 -36.9(5) . . . . ?
Ru2 C34 C35 C40 146.3(3) . . . . ?
Ru3 C59 C60 C61 62.6(2) . . . . ?
Ru3 C59 C60 C82 -130.3(4) . . . . ?
Ru3 C59 C63 C62 -62.5(2) . . . . ?
Ru3 C59 C63 C64 128.2(3) . . . . ?
Ru3 C60 C61 C62 63.2(2) . . . . ?
Ru3 C60 C61 C76 -132.2(4) . . . . ?
Ru3 C60 C82 C83 -136.2(4) . . . . ?
Ru3 C60 C82 C87 46.9(6) . . . . ?
Ru3 C61 C62 C63 64.7(2) . . . . ?
Ru3 C61 C62 C70 -129.0(3) . . . . ?
Ru3 C61 C76 C77 -168.6(3) . . . . ?
Ru3 C61 C76 C81 20.1(6) . . . . ?
Ru3 C62 C63 C59 68.8(2) . . . . ?
Ru3 C62 C63 C64 -122.0(3) . . . . ?
Ru3 C62 C70 C71 -22.4(6) . . . . ?
Ru3 C62 C70 C75 164.4(3) . . . . ?
Ru3 C63 C64 C65 -50.5(5) . . . . ?
Ru3 C63 C64 C69 130.7(3) . . . . ?
Ru4 C88 C89 C90 61.6(3) . . . . ?
Ru4 C88 C89 C111 -128.8(4) . . . . ?
Ru4 C88 C92 C91 -62.8(3) . . . . ?
Ru4 C88 C92 C93 126.8(4) . . . . ?
Ru4 C89 C90 C1F -119.8(8) . . . . ?
Ru4 C89 C90 C91 63.3(3) . . . . ?
Ru4 C89 C90 C105 -136.3(7) . . . . ?
Ru4 C89 C111 C112 48.1(6) . . . . ?
Ru4 C89 C111 C116 -136.0(4) . . . . ?
Ru4 C90 C91 C92 63.3(3) . . . . ?
Ru4 C90 C91 C99 -123.2(4) . . . . ?
Ru4 C90 C105 C106 -162.3(7) . . . . ?
Ru4 C90 C105 C110 23.9(15) . . . . ?
Ru4 C91 C92 C88 66.8(3) . . . . ?
Ru4 C91 C92 C93 -122.9(4) . . . . ?
Ru4 C91 C99 C1A 45.5(6) . . . . ?
Ru4 C91 C99 C1E -133.6(8) . . . . ?
Ru4 C91 C99 C100 149.5(5) . . . . ?
Ru4 C91 C99 C104 -50.9(8) . . . . ?
Ru4 C92 C93 C94 -135.0(5) . . . . ?
Ru4 C92 C93 C94A 130.1(7) . . . . ?
Ru4 C92 C93 C98 47.5(7) . . . . ?
Ru4 C92 C93 C98A -45.5(7) . . . . ?
S1 C9 C10 C11 175.8(4) . . . . ?
S1A C9 C10 C11 -165.0(5) . . . . ?
S2 C27 C28 C29 178.2(3) . . . . ?
S3 C56 C57 C58 -177.3(3) . . . . ?
S4 C38 C39 C40 172.8(3) . . . . ?
S4A C38 C39 C40 -176.0(5) . . . . ?
S5 C67 C68 C69 -179.3(3) . . . . ?
S6 C85 C86 C87 179.4(5) . . . . ?
S7 C114 C115 C116 -178.8(4) . . . . ?
S8 C96 C97 C98 176.1(6) . . . . ?
S8 C96 C97A C98A 177.0(8) . . . . ?
Na1 S1A O13 Na3 96.3(11) . . . . ?
Na1 S1A O15 Na2 -120.7(8) . . . . ?
Na1 S1A C9 C8 -33.1(5) . . . . ?
Na1 S1A C9 C10 132.5(4) . . . . ?
Na1 S4A O23A Na3 -108.5(8) 2_666 . . . ?
Na1 S4A O23A Na3 21.9(10) 2_666 . . 2_666 ?
Na1 S4A C38 C37 -37.8(7) 2_666 . . . ?
Na1 S4A C38 C39 136.7(4) 2_666 . . . ?
Na2 S1 O13A Na1 -33.7(5) . . . . ?
Na2 S1 O13A Na3A 111.1(2) . . . . ?
Na2 S1 O15A Na3A -82.5(3) . . . . ?
Na2 S1 C9 C8 13.8(5) . . . . ?
Na2 S1 C9 C10 -162.0(3) . . . . ?
Na2 S6 O29 Na7 90.0(6) 2_766 . . . ?
Na2 S6 O29 Na7A 99.9(5) 2_766 . . . ?
Na2 S6 O30 Na1 -95.4(3) 2_766 . . 2_766 ?
Na2 S6 C85 C84 -153.7(3) 2_766 . . . ?
Na2 S6 C85 C86 23.0(5) 2_766 . . . ?
Na3A S1 O13A Na1 -144.8(7) . . . . ?
Na3A S1 O14A Na2 46.5(7) . . . . ?
Na3A S1 C9 C8 -130.8(4) . . . . ?
Na3A S1 C9 C10 53.5(4) . . . . ?
Na5 S3 O19 Na4 -50.5(5) 1_565 . . 1_565 ?
Na5 S3 O21 Na9A -62.8(4) 1_565 . . . ?
Na5 S3 C56 C55 102.8(3) 1_565 . . . ?
Na5 S3 C56 C57 -79.5(4) 1_565 . . . ?
Na5 S5 O25 Na9 -105.0(5) 1_565 . . . ?
Na5 S5 O25 Na9A -49.5(11) 1_565 . . . ?
Na5 S5 O26 Na6 126.4(3) 1_565 . . 1_565 ?
Na5 S5 O27 Na8 -49.3(5) 1_565 . . 1_565 ?
Na5 S5 C67 C66 -39.1(4) 1_565 . . . ?
Na5 S5 C67 C68 139.9(3) 1_565 . . . ?
Na5 Na9 O50 C138 66(9) 1_565 . . . ?
Na5 Na9A O49 C137 126(5) 1_565 . . . ?
Na7 S8 O36A Na5 -127.3(3) . . . . ?
Na7 S8 O36A Na6 -1.4(8) . . . . ?
Na7 S8 C96 C95 -111.1(5) . . . . ?
Na7 S8 C96 C97 66.7(6) . . . . ?
Na7A S8 O36 Na6 -147.5(13) . . . . ?
Na7A S8 C96 C95A -8.7(8) . . . . ?
Na7A S8 C96 C97A 161.2(6) . . . . ?
Na8 S7 O32 Na6 -144(3) 1_565 . . 2_767 ?
Na8 S7 O32A Na6 -116(3) 1_565 . . 2_767 ?
Na8 S7 C114 C113 -18.1(5) 1_565 . . . ?
Na8 S7 C114 C115 159.3(3) 1_565 . . . ?
O1 C1 C2 Ru1 -123.5(3) . . . . ?
O1 C1 C2 C3 172.4(3) . . . . ?
O1 C1 C2 C24 -1.9(6) . . . . ?
O1 C1 C5 Ru1 124.1(3) . . . . ?
O1 C1 C5 C4 -174.1(3) . . . . ?
O1 C1 C5 C6 -7.1(6) . . . . ?
O2 C30 C31 Ru2 123.3(4) . . . . ?
O2 C30 C31 C32 -175.0(3) . . . . ?
O2 C30 C31 C53 -8.5(6) . . . . ?
O2 C30 C34 Ru2 -123.3(3) . . . . ?
O2 C30 C34 C33 174.5(3) . . . . ?
O2 C30 C34 C35 6.7(5) . . . . ?
O3 C59 C60 Ru3 124.2(3) . . . . ?
O3 C59 C60 C61 -173.2(3) . . . . ?
O3 C59 C60 C82 -6.1(6) . . . . ?
O3 C59 C63 Ru3 -124.6(3) . . . . ?
O3 C59 C63 C62 172.9(3) . . . . ?
O3 C59 C63 C64 3.6(5) . . . . ?
O4 C88 C89 Ru4 123.6(4) . . . . ?
O4 C88 C89 C90 -174.8(4) . . . . ?
O4 C88 C89 C111 -5.2(6) . . . . ?
O4 C88 C92 Ru4 -123.4(3) . . . . ?
O4 C88 C92 C91 173.9(3) . . . . ?
O4 C88 C92 C93 3.5(6) . . . . ?
O13 S1A O15 Na1 6.7(9) . . . . ?
O13 S1A O15 Na2 -114.0(9) . . . . ?
O13 S1A C9 C8 -114.3(7) . . . . ?
O13 S1A C9 C10 51.3(8) . . . . ?
O13A S1 O14A Na2 -20.9(6) . . . . ?
O13A S1 O15A Na3A 3.5(4) . . . . ?
O13A S1 C9 C8 -73.5(5) . . . . ?
O13A S1 C9 C10 110.7(5) . . . . ?
O14 S1A O13 Na3 -35.6(14) . . . . ?
O14 S1A O15 Na1 135.2(6) . . . . ?
O14 S1A O15 Na2 14.4(10) . . . . ?
O14 S1A C9 C8 128.4(7) . . . . ?
O14 S1A C9 C10 -66.0(8) . . . . ?
O14A S1 O13A Na1 -20.0(7) . . . . ?
O14A S1 O13A Na3A 124.8(4) . . . . ?
O14A S1 O15A Na3A -127.5(4) . . . . ?
O14A S1 C9 C8 51.5(6) . . . . ?
O14A S1 C9 C10 -124.2(5) . . . . ?
O15 S1A O13 Na3 91.8(13) . . . . ?
O15 S1A C9 C8 11.4(8) . . . . ?
O15 S1A C9 C10 177.0(6) . . . . ?
O15A S1 O13A Na1 -148.1(5) . . . . ?
O15A S1 O13A Na3A -3.3(4) . . . . ?
O15A S1 O14A Na2 103.8(5) . . . . ?
O15A S1 C9 C8 174.2(5) . . . . ?
O15A S1 C9 C10 -1.5(5) . . . . ?
O16 S2 O18 Na1 -13.5(4) . . . 2_676 ?
O16 S2 O18 Na4 133.9(4) . . . 1_565 ?
O16 S2 C27 C26 165.1(4) . . . . ?
O16 S2 C27 C28 -14.2(4) . . . . ?
O16A S2 O17A Na4 -118.2(13) . . . 1_565 ?
O16A S2 O18A Na1 126.2(8) . . . 2_676 ?
O16A S2 O18A Na2 -33.1(8) . . . 2_676 ?
O16A S2 C27 C26 -140.2(6) . . . . ?
O16A S2 C27 C28 40.5(6) . . . . ?
O17 S2 O16 Na2 171.6(3) . . . 2_676 ?
O17 S2 O16 Na7A 6.9(5) . . . 1_465 ?
O17 S2 O18 Na1 -140.6(3) . . . 2_676 ?
O17 S2 O18 Na4 6.8(5) . . . 1_565 ?
O17 S2 C27 C26 -80.6(4) . . . . ?
O17 S2 C27 C28 100.1(4) . . . . ?
O17A S2 O16A Na7 137.9(9) . . . 1_465 ?
O17A S2 O18A Na1 -5.2(9) . . . 2_676 ?
O17A S2 O18A Na2 -164.5(6) . . . 2_676 ?
O17A S2 C27 C26 -5.2(6) . . . . ?
O17A S2 C27 C28 175.5(6) . . . . ?
O18 S2 O16 Na2 42.2(5) . . . 2_676 ?
O18 S2 O16 Na7A -122.5(5) . . . 1_465 ?
O18 S2 C27 C26 39.9(4) . . . . ?
O18 S2 C27 C28 -139.4(4) . . . . ?
O18A S2 O16A Na7 17.5(11) . . . 1_465 ?
O18A S2 O17A Na4 6.0(13) . . . 1_565 ?
O18A S2 C27 C26 102.3(5) . . . . ?
O18A S2 C27 C28 -77.0(5) . . . . ?
O19 S3 O20 Na5 121.8(2) . . . 1_565 ?
O19 S3 O21 Na5 -122.2(2) . . . 1_565 ?
O19 S3 O21 Na9A 174.9(4) . . . . ?
O19 S3 C56 C55 -74.4(4) . . . . ?
O19 S3 C56 C57 103.4(4) . . . . ?
O20 S3 O19 Na4 -116.4(3) . . . 1_565 ?
O20 S3 O21 Na5 7.2(2) . . . 1_565 ?
O20 S3 O21 Na9A -55.7(5) . . . . ?
O20 S3 C56 C55 163.3(4) . . . . ?
O20 S3 C56 C57 -18.9(4) . . . . ?
O21 S3 O19 Na4 10.8(4) . . . 1_565 ?
O21 S3 O20 Na5 -6.9(2) . . . 1_565 ?
O21 S3 C56 C55 46.1(4) . . . . ?
O21 S3 C56 C57 -136.1(4) . . . . ?
O21 Na9A O49 C137 125(5) . . . . ?
O22 S4 O23 Na3A 21.5(10) . . . . ?
O22 S4 O24 Na1 17.3(9) . . . 2_666 ?
O22 S4 O24 Na3A -132.1(8) . . . 2_666 ?
O22 S4 C38 C37 -136.2(6) . . . . ?
O22 S4 C38 C39 49.4(7) . . . . ?
O22A S4A O23A Na3 5(2) . . . . ?
O22A S4A O23A Na3 135.8(19) . . . 2_666 ?
O22A S4A O24A Na1 -29(3) . . . 2_666 ?
O22A S4A C38 C37 -146.9(18) . . . . ?
O22A S4A C38 C39 28(2) . . . . ?
O23 S4 O24 Na1 144.0(4) . . . 2_666 ?
O23 S4 O24 Na3A -5.4(5) . . . 2_666 ?
O23 S4 C38 C37 105.7(4) . . . . ?
O23 S4 C38 C39 -68.7(5) . . . . ?
O23A S4A O24A Na1 108.3(14) . . . 2_666 ?
O23A S4A C38 C37 86.2(9) . . . . ?
O23A S4A C38 C39 -99.3(9) . . . . ?
O24 S4 O23 Na3A -105.9(6) . . . . ?
O24 S4 C38 C37 -15.7(6) . . . . ?
O24 S4 C38 C39 170.0(4) . . . . ?
O24A S4A O23A Na3 0.6(11) . . . 2_666 ?
O24A S4A O23A Na3 -129.8(8) . . . . ?
O24A S4A C38 C37 -24.3(9) . . . . ?
O24A S4A C38 C39 150.2(7) . . . . ?
O25 S5 O26 Na5 1.4(2) . . . 1_565 ?
O25 S5 O26 Na6 127.8(3) . . . 1_565 ?
O25 S5 O27 Na8 -114.3(4) . . . 1_565 ?
O25 S5 C67 C66 20.8(4) . . . . ?
O25 S5 C67 C68 -160.2(4) . . . . ?
O25 Na9 O50 C138 30(9) . . . . ?
O25 Na9A O49 C137 34(5) . . . . ?
O26 S5 O25 Na5 -1.3(2) . . . 1_565 ?
O26 S5 O25 Na9 -106.3(5) . . . . ?
O26 S5 O25 Na9A -50.8(12) . . . . ?
O26 S5 O27 Na8 11.7(5) . . . 1_565 ?
O26 S5 C67 C66 -94.8(4) . . . . ?
O26 S5 C67 C68 84.2(4) . . . . ?
O27 S5 O25 Na5 127.66(18) . . . 1_565 ?
O27 S5 O25 Na9 22.7(5) . . . . ?
O27 S5 O25 Na9A 78.2(12) . . . . ?
O27 S5 O26 Na5 -127.0(2) . . . 1_565 ?
O27 S5 O26 Na6 -0.6(4) . . . 1_565 ?
O27 S5 C67 C66 142.4(4) . . . . ?
O27 S5 C67 C68 -38.6(4) . . . . ?
O28 S6 O29 Na2 -121.8(2) . . . 2_766 ?
O28 S6 O29 Na7 -31.8(7) . . . . ?
O28 S6 O29 Na7A -21.9(5) . . . . ?
O28 S6 O30 Na1 27.4(3) . . . 2_766 ?
O28 S6 O30 Na2 122.88(19) . . . 2_766 ?
O28 S6 C85 C84 27.9(4) . . . . ?
O28 S6 C85 C86 -155.3(4) . . . . ?
O29 S6 O30 Na1 -101.3(3) . . . 2_766 ?
O29 S6 O30 Na2 -5.8(3) . . . 2_766 ?
O29 S6 C85 C84 149.0(4) . . . . ?
O29 S6 C85 C86 -34.2(5) . . . . ?
O30 S6 O29 Na2 5.9(3) . . . 2_766 ?
O30 S6 O29 Na7 95.9(7) . . . . ?
O30 S6 O29 Na7A 105.9(5) . . . . ?
O30 S6 C85 C84 -92.5(4) . . . . ?
O30 S6 C85 C86 84.3(5) . . . . ?
O31 S7 O32A Na6 5(3) . . . 2_767 ?
O31 S7 O32A Na8 120.7(12) . . . 1_565 ?
O31 S7 O33A Na8 -123.2(8) . . . 1_565 ?
O31 S7 C114 C113 160.8(8) . . . . ?
O31 S7 C114 C115 -21.8(9) . . . . ?
O31A S7 O32 Na6 -22(2) . . . 2_767 ?
O31A S7 O32 Na8 121.8(15) . . . 1_565 ?
O31A S7 C114 C113 145.3(10) . . . . ?
O31A S7 C114 C115 -37.2(10) . . . . ?
O32 S7 C114 C113 25.8(9) . . . . ?
O32 S7 C114 C115 -156.8(9) . . . . ?
O32A S7 O33A Na8 8.2(10) . . . 1_565 ?
O32A S7 C114 C113 36.7(10) . . . . ?
O32A S7 C114 C115 -145.9(10) . . . . ?
O33 S7 O32 Na6 -152.3(15) . . . 2_767 ?
O33 S7 O32 Na8 -8.1(14) . . . 1_565 ?
O33 S7 C114 C113 -95.0(6) . . . . ?
O33 S7 C114 C115 82.4(5) . . . . ?
O33A S7 O32A Na6 -124(2) . . . 2_767 ?
O33A S7 O32A Na8 -8.0(10) . . . 1_565 ?
O33A S7 C114 C113 -76.0(6) . . . . ?
O33A S7 C114 C115 101.5(6) . . . . ?
O34 S8 O35A Na7 -130.6(6) . . . . ?
O34 S8 O36 Na6 -13.7(13) . . . . ?
O34 S8 O36 Na7A 133.8(5) . . . . ?
O34 S8 O36A Na5 11.4(3) . . . . ?
O34 S8 O36A Na6 137.3(8) . . . . ?
O34 S8 C96 C95 77.4(5) . . . . ?
O34 S8 C96 C95A 174.9(8) . . . . ?
O34 S8 C96 C97 -104.9(6) . . . . ?
O34 S8 C96 C97A -15.1(7) . . . . ?
O35 S8 O36 Na6 -135.1(10) . . . . ?
O35 S8 O36 Na7A 12.4(6) . . . . ?
O35 S8 C96 C95A -78.8(9) . . . . ?
O35 S8 C96 C97A 91.2(8) . . . . ?
O35A S8 O36A Na5 -118.1(5) . . . . ?
O35A S8 O36A Na6 7.8(10) . . . . ?
O35A S8 C96 C95 -147.2(7) . . . . ?
O35A S8 C96 C97 30.5(7) . . . . ?
O36 S8 C96 C95A 33.7(9) . . . . ?
O36 S8 C96 C97A -156.4(7) . . . . ?
O36A S8 O35A Na7 -16.5(9) . . . . ?
O36A S8 C96 C95 -23.5(6) . . . . ?
O36A S8 C96 C97 154.3(6) . . . . ?
O44 Na9 O50 C138 103(9) 1_565 . . . ?
O44 Na9A O49 C137 -163(5) 1_565 . . . ?
O48 Na9 O50 C138 -65(9) . . . . ?
C1 C2 C3 Ru1 68.1(2) . . . . ?
C1 C2 C3 C4 7.2(4) . . . . ?
C1 C2 C3 C18 -165.4(3) . . . . ?
C1 C2 C24 C25 20.3(5) . . . . ?
C1 C2 C24 C29 -160.8(3) . . . . ?
C1 C5 C6 C7 -114.3(4) . . . . ?
C1 C5 C6 C11 61.7(5) . . . . ?
C1A C1B C1C C1D 1.8(17) . . . . ?
C1B C1A C99 C1E -4.1(11) . . . . ?
C1B C1A C99 C91 176.7(7) . . . . ?
C1B C1C C1D C1E 0(2) . . . . ?
C1C C1D C1E C99 -5(2) . . . . ?
C1D C1E C99 C1A 6.7(16) . . . . ?
C1D C1E C99 C91 -174.2(10) . . . . ?
C1F C1G C1H C1I -6(2) . . . . ?
C1F C90 C91 Ru4 118.0(7) . . . . ?
C1F C90 C91 C92 -178.7(7) . . . . ?
C1F C90 C91 C99 -5.2(9) . . . . ?
C1G C1F C1K C1J -2.5(17) . . . . ?
C1G C1F C90 Ru4 -155.8(8) . . . . ?
C1G C1F C90 C89 -58.2(13) . . . . ?
C1G C1F C90 C91 118.4(9) . . . . ?
C1G C1H C1I C1J 5(2) . . . . ?
C1H C1I C1J C1K -3(2) . . . . ?
C1I C1J C1K C1F 1.7(19) . . . . ?
C1K C1F C1G C1H 5(2) . . . . ?
C1K C1F C90 Ru4 21.3(14) . . . . ?
C1K C1F C90 C89 118.8(11) . . . . ?
C1K C1F C90 C91 -64.5(14) . . . . ?
C2 C1 C5 Ru1 -54.5(2) . . . . ?
C2 C1 C5 C4 7.4(4) . . . . ?
C2 C1 C5 C6 174.4(3) . . . . ?
C2 C3 C4 Ru1 61.9(2) . . . . ?
C2 C3 C4 C5 -2.6(4) . . . . ?
C2 C3 C4 C12 -172.0(3) . . . . ?
C2 C3 C18 C19 57.7(5) . . . . ?
C2 C3 C18 C23 -120.6(4) . . . . ?
C2 C24 C25 C26 176.6(3) . . . . ?
C2 C24 C29 C28 -177.2(4) . . . . ?
C3 C2 C24 C25 -153.0(3) . . . . ?
C3 C2 C24 C29 25.9(5) . . . . ?
C3 C4 C5 Ru1 63.6(2) . . . . ?
C3 C4 C5 C1 -3.0(4) . . . . ?
C3 C4 C5 C6 -169.8(3) . . . . ?
C3 C4 C12 C13 77.0(5) . . . . ?
C3 C4 C12 C17 -105.9(5) . . . . ?
C3 C18 C19 C20 -177.1(4) . . . . ?
C3 C18 C23 C22 176.0(4) . . . . ?
C4 C3 C18 C19 -113.6(4) . . . . ?
C4 C3 C18 C23 68.0(5) . . . . ?
C4 C5 C6 C7 50.3(5) . . . . ?
C4 C5 C6 C11 -133.6(4) . . . . ?
C4 C12 C13 C14 175.5(4) . . . . ?
C4 C12 C17 C16 -176.9(5) . . . . ?
C5 C1 C2 Ru1 55.1(2) . . . . ?
C5 C1 C2 C3 -9.0(4) . . . . ?
C5 C1 C2 C24 176.7(3) . . . . ?
C5 C4 C12 C13 -90.5(5) . . . . ?
C5 C4 C12 C17 86.6(6) . . . . ?
C5 C6 C7 C8 178.0(4) . . . . ?
C5 C6 C11 C10 -178.0(4) . . . . ?
C6 C7 C8 C9 -0.7(7) . . . . ?
C7 C6 C11 C10 -1.9(7) . . . . ?
C7 C8 C9 S1 -175.9(4) . . . . ?
C7 C8 C9 S1A 165.8(4) . . . . ?
C7 C8 C9 C10 -0.2(7) . . . . ?
C8 C9 C10 C11 0.1(7) . . . . ?
C9 S1 O13A Na1 97.8(6) . . . . ?
C9 S1 O13A Na3A -117.5(2) . . . . ?
C9 S1 O14A Na2 -136.2(3) . . . . ?
C9 S1 O15A Na3A 113.5(3) . . . . ?
C9 S1A O13 Na3 -143.1(10) . . . . ?
C9 S1A O15 Na1 -115.2(5) . . . . ?
C9 S1A O15 Na2 124.1(5) . . . . ?
C9 C10 C11 C6 1.0(8) . . . . ?
C11 C6 C7 C8 1.7(6) . . . . ?
C12 C4 C5 Ru1 -127.3(4) . . . . ?
C12 C4 C5 C1 166.1(3) . . . . ?
C12 C4 C5 C6 -0.8(6) . . . . ?
C12 C13 C14 C15 2.1(8) . . . . ?
C13 C12 C17 C16 0.1(8) . . . . ?
C13 C14 C15 C16 -0.8(9) . . . . ?
C14 C15 C16 C17 -0.9(10) . . . . ?
C15 C16 C17 C12 1.2(11) . . . . ?
C17 C12 C13 C14 -1.8(7) . . . . ?
C18 C3 C4 Ru1 -125.5(4) . . . . ?
C18 C3 C4 C5 170.0(3) . . . . ?
C18 C3 C4 C12 0.7(6) . . . . ?
C18 C19 C20 C21 0.6(7) . . . . ?
C19 C18 C23 C22 -2.3(6) . . . . ?
C19 C20 C21 C22 -1.5(7) . . . . ?
C20 C21 C22 C23 0.5(7) . . . . ?
C21 C22 C23 C18 1.4(6) . . . . ?
C23 C18 C19 C20 1.3(6) . . . . ?
C24 C2 C3 Ru1 -117.6(3) . . . . ?
C24 C2 C3 C4 -178.5(3) . . . . ?
C24 C2 C3 C18 8.9(6) . . . . ?
C24 C25 C26 C27 1.2(5) . . . . ?
C25 C24 C29 C28 1.7(6) . . . . ?
C25 C26 C27 S2 -178.7(3) . . . . ?
C25 C26 C27 C28 0.6(6) . . . . ?
C26 C27 C28 C29 -1.1(6) . . . . ?
C27 S2 O16 Na2 -76.7(4) . . . 2_676 ?
C27 S2 O16 Na7A 118.5(4) . . . 1_465 ?
C27 S2 O16A Na7 -94.7(9) . . . 1_465 ?
C27 S2 O17A Na4 113.0(11) . . . 1_565 ?
C27 S2 O18 Na1 104.4(3) . . . 2_676 ?
C27 S2 O18 Na4 -108.3(4) . . . 1_565 ?
C27 S2 O18A Na1 -116.1(7) . . . 2_676 ?
C27 S2 O18A Na2 84.5(6) . . . 2_676 ?
C27 C28 C29 C24 0.0(6) . . . . ?
C29 C24 C25 C26 -2.3(5) . . . . ?
C30 C31 C32 Ru2 -67.3(2) . . . . ?
C30 C31 C32 C33 -4.0(4) . . . . ?
C30 C31 C32 C47 161.0(4) . . . . ?
C30 C31 C53 C54 152.0(4) . . . . ?
C30 C31 C53 C58 -33.2(5) . . . . ?
C30 C34 C35 C36 -138.8(4) . . . . ?
C30 C34 C35 C40 44.4(5) . . . . ?
C31 C30 C34 Ru2 54.8(2) . . . . ?
C31 C30 C34 C33 -7.4(4) . . . . ?
C31 C30 C34 C35 -175.3(3) . . . . ?
C31 C32 C33 Ru2 -64.8(3) . . . . ?
C31 C32 C33 C34 -0.6(4) . . . . ?
C31 C32 C33 C41 171.5(3) . . . . ?
C31 C32 C47 C48 -63.8(6) . . . . ?
C31 C32 C47 C52 117.1(5) . . . . ?
C31 C53 C54 C55 175.6(4) . . . . ?
C31 C53 C58 C57 -174.6(3) . . . . ?
C32 C31 C53 C54 -43.6(5) . . . . ?
C32 C31 C53 C58 131.1(4) . . . . ?
C32 C33 C34 Ru2 -62.3(3) . . . . ?
C32 C33 C34 C30 4.9(4) . . . . ?
C32 C33 C34 C35 172.3(3) . . . . ?
C32 C33 C41 C42 59.8(6) . . . . ?
C32 C33 C41 C46 -119.7(5) . . . . ?
C32 C47 C48 C49 -179.8(6) . . . . ?
C32 C47 C52 C51 -179.8(5) . . . . ?
C33 C32 C47 C48 98.7(5) . . . . ?
C33 C32 C47 C52 -80.5(6) . . . . ?
C33 C34 C35 C36 55.7(5) . . . . ?
C33 C34 C35 C40 -121.1(4) . . . . ?
C33 C41 C42 C43 -178.6(5) . . . . ?
C33 C41 C46 C45 177.8(5) . . . . ?
C34 C30 C31 Ru2 -54.6(2) . . . . ?
C34 C30 C31 C32 7.0(4) . . . . ?
C34 C30 C31 C53 173.6(3) . . . . ?
C34 C33 C41 C42 -129.5(4) . . . . ?
C34 C33 C41 C46 51.0(6) . . . . ?
C34 C35 C36 C37 -178.6(4) . . . . ?
C34 C35 C40 C39 177.6(3) . . . . ?
C35 C36 C37 C38 1.2(6) . . . . ?
C36 C35 C40 C39 0.7(6) . . . . ?
C36 C37 C38 S4 -173.8(4) . . . . ?
C36 C37 C38 S4A 175.0(5) . . . . ?
C36 C37 C38 C39 0.4(6) . . . . ?
C37 C38 C39 C40 -1.5(6) . . . . ?
C38 S4 O23 Na3A 135.8(5) . . . . ?
C38 S4 O24 Na1 -98.8(4) . . . 2_666 ?
C38 S4 O24 Na3A 111.7(4) . . . 2_666 ?
C38 S4A O23A Na3 123.8(7) . . . . ?
C38 S4A O23A Na3 -105.8(7) . . . 2_666 ?
C38 S4A O24A Na1 -144.5(11) . . . 2_666 ?
C38 C39 C40 C35 1.0(6) . . . . ?
C40 C35 C36 C37 -1.8(6) . . . . ?
C41 C33 C34 Ru2 125.6(4) . . . . ?
C41 C33 C34 C30 -167.2(3) . . . . ?
C41 C33 C34 C35 0.2(6) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
C42 C41 C46 C45 -1.7(8) . . . . ?
C42 C43 C44 C45 1.7(13) . . . . ?
C43 C44 C45 C46 -2.5(14) . . . . ?
C44 C45 C46 C41 2.5(11) . . . . ?
C46 C41 C42 C43 0.9(7) . . . . ?
C47 C32 C33 Ru2 130.5(4) . . . . ?
C47 C32 C33 C34 -165.3(4) . . . . ?
C47 C32 C33 C41 6.8(6) . . . . ?
C47 C48 C49 C50 0.4(11) . . . . ?
C48 C47 C52 C51 1.0(8) . . . . ?
C48 C49 C50 C51 -0.6(12) . . . . ?
C49 C50 C51 C52 1.0(11) . . . . ?
C50 C51 C52 C47 -1.2(10) . . . . ?
C52 C47 C48 C49 -0.6(8) . . . . ?
C53 C31 C32 Ru2 125.9(4) . . . . ?
C53 C31 C32 C33 -170.9(3) . . . . ?
C53 C31 C32 C47 -5.9(6) . . . . ?
C53 C54 C55 C56 -1.3(6) . . . . ?
C54 C53 C58 C57 0.3(6) . . . . ?
C54 C55 C56 S3 178.4(3) . . . . ?
C54 C55 C56 C57 0.6(6) . . . . ?
C55 C56 C57 C58 0.5(6) . . . . ?
C56 S3 O19 Na4 126.5(3) . . . 1_565 ?
C56 S3 O20 Na5 -120.98(17) . . . 1_565 ?
C56 S3 O21 Na5 121.59(19) . . . 1_565 ?
C56 S3 O21 Na9A 58.7(5) . . . . ?
C56 C57 C58 C53 -1.0(6) . . . . ?
C58 C53 C54 C55 0.8(6) . . . . ?
C59 C60 C61 Ru3 -69.6(2) . . . . ?
C59 C60 C61 C62 -6.4(4) . . . . ?
C59 C60 C61 C76 158.2(4) . . . . ?
C59 C60 C82 C83 -30.4(6) . . . . ?
C59 C60 C82 C87 152.7(4) . . . . ?
C59 C63 C64 C65 -153.6(4) . . . . ?
C59 C63 C64 C69 27.6(5) . . . . ?
C60 C59 C63 Ru3 52.1(2) . . . . ?
C60 C59 C63 C62 -10.4(4) . . . . ?
C60 C59 C63 C64 -179.7(3) . . . . ?
C60 C61 C62 Ru3 -64.8(3) . . . . ?
C60 C61 C62 C63 -0.1(4) . . . . ?
C60 C61 C62 C70 166.2(3) . . . . ?
C60 C61 C76 C77 -65.8(6) . . . . ?
C60 C61 C76 C81 122.9(5) . . . . ?
C60 C82 C83 C84 179.8(4) . . . . ?
C60 C82 C87 C86 179.8(5) . . . . ?
C61 C60 C82 C83 134.5(4) . . . . ?
C61 C60 C82 C87 -42.5(6) . . . . ?
C61 C62 C63 Ru3 -62.3(2) . . . . ?
C61 C62 C63 C59 6.6(4) . . . . ?
C61 C62 C63 C64 175.7(3) . . . . ?
C61 C62 C70 C71 69.7(5) . . . . ?
C61 C62 C70 C75 -103.4(5) . . . . ?
C61 C76 C77 C78 -173.1(5) . . . . ?
C61 C76 C81 C80 171.9(5) . . . . ?
C62 C61 C76 C77 96.8(5) . . . . ?
C62 C61 C76 C81 -74.5(6) . . . . ?
C62 C63 C64 C65 38.9(5) . . . . ?
C62 C63 C64 C69 -139.8(4) . . . . ?
C62 C70 C71 C72 -170.9(4) . . . . ?
C62 C70 C75 C74 169.8(5) . . . . ?
C63 C59 C60 Ru3 -52.3(2) . . . . ?
C63 C59 C60 C61 10.3(4) . . . . ?
C63 C59 C60 C82 177.3(3) . . . . ?
C63 C62 C70 C71 -126.9(4) . . . . ?
C63 C62 C70 C75 60.0(5) . . . . ?
C63 C64 C65 C66 -179.0(4) . . . . ?
C63 C64 C69 C68 179.3(4) . . . . ?
C64 C65 C66 C67 -0.3(6) . . . . ?
C65 C64 C69 C68 0.5(6) . . . . ?
C65 C66 C67 S5 179.5(3) . . . . ?
C65 C66 C67 C68 0.5(6) . . . . ?
C66 C67 C68 C69 -0.2(7) . . . . ?
C67 S5 O25 Na5 -115.10(17) . . . 1_565 ?
C67 S5 O25 Na9 139.9(5) . . . . ?
C67 S5 O25 Na9A -164.6(11) . . . . ?
C67 S5 O26 Na5 115.23(18) . . . 1_565 ?
C67 S5 O26 Na6 -118.4(3) . . . 1_565 ?
C67 S5 O27 Na8 128.9(4) . . . 1_565 ?
C67 C68 C69 C64 -0.3(7) . . . . ?
C69 C64 C65 C66 -0.2(6) . . . . ?
C70 C62 C63 Ru3 132.5(4) . . . . ?
C70 C62 C63 C59 -158.7(3) . . . . ?
C70 C62 C63 C64 10.5(6) . . . . ?
C70 C71 C72 C73 0.6(7) . . . . ?
C71 C70 C75 C74 -3.7(7) . . . . ?
C71 C72 C73 C74 -1.6(8) . . . . ?
C72 C73 C74 C75 0.0(9) . . . . ?
C73 C74 C75 C70 2.7(9) . . . . ?
C75 C70 C71 C72 2.1(6) . . . . ?
C76 C61 C62 Ru3 129.8(4) . . . . ?
C76 C61 C62 C63 -165.5(3) . . . . ?
C76 C61 C62 C70 0.8(6) . . . . ?
C76 C77 C78 C79 1.3(9) . . . . ?
C77 C76 C81 C80 0.7(7) . . . . ?
C77 C78 C79 C80 -0.3(10) . . . . ?
C78 C79 C80 C81 -0.4(10) . . . . ?
C79 C80 C81 C76 0.2(9) . . . . ?
C81 C76 C77 C78 -1.4(8) . . . . ?
C82 C60 C61 Ru3 123.3(3) . . . . ?
C82 C60 C61 C62 -173.5(3) . . . . ?
C82 C60 C61 C76 -8.9(6) . . . . ?
C82 C83 C84 C85 0.1(7) . . . . ?
C83 C82 C87 C86 2.8(8) . . . . ?
C83 C84 C85 S6 -179.8(3) . . . . ?
C83 C84 C85 C86 3.4(7) . . . . ?
C84 C85 C86 C87 -3.8(8) . . . . ?
C85 S6 O29 Na2 121.85(19) . . . 2_766 ?
C85 S6 O29 Na7 -148.1(6) . . . . ?
C85 S6 O29 Na7A -138.2(5) . . . . ?
C85 S6 O30 Na1 144.4(3) . . . 2_766 ?
C85 S6 O30 Na2 -120.11(18) . . . 2_766 ?
C85 C86 C87 C82 0.6(9) . . . . ?
C87 C82 C83 C84 -3.2(7) . . . . ?
C88 Ru4 C124 O12 110(3) . . . . ?
C88 Ru4 C124 O12A -51(3) . . . . ?
C88 C89 C90 Ru4 -66.1(3) . . . . ?
C88 C89 C90 C1F 174.1(8) . . . . ?
C88 C89 C90 C91 -2.8(5) . . . . ?
C88 C89 C90 C105 157.5(7) . . . . ?
C88 C89 C111 C112 150.3(4) . . . . ?
C88 C89 C111 C116 -33.8(6) . . . . ?
C88 C92 C93 C94 125.0(5) . . . . ?
C88 C92 C93 C94A 30.1(8) . . . . ?
C88 C92 C93 C98 -52.5(7) . . . . ?
C88 C92 C93 C98A -145.4(6) . . . . ?
C89 Ru4 C124 O12 50(3) . . . . ?
C89 Ru4 C124 O12A -111(3) . . . . ?
C89 C88 C92 Ru4 56.0(3) . . . . ?
C89 C88 C92 C91 -6.7(4) . . . . ?
C89 C88 C92 C93 -177.2(3) . . . . ?
C89 C90 C91 Ru4 -64.6(3) . . . . ?
C89 C90 C91 C92 -1.3(5) . . . . ?
C89 C90 C91 C99 172.2(4) . . . . ?
C89 C90 C105 C106 -66.3(12) . . . . ?
C89 C90 C105 C110 120.0(10) . . . . ?
C89 C111 C112 C113 174.1(4) . . . . ?
C89 C111 C116 C115 -174.6(4) . . . . ?
C90 Ru4 C124 O12 27(3) . . . . ?
C90 Ru4 C124 O12A -134(3) . . . . ?
C90 C1F C1G C1H -178.0(12) . . . . ?
C90 C1F C1K C1J -179.4(10) . . . . ?
C90 C89 C111 C112 -41.8(6) . . . . ?
C90 C89 C111 C116 134.1(5) . . . . ?
C90 C91 C92 Ru4 -61.8(3) . . . . ?
C90 C91 C92 C88 5.0(4) . . . . ?
C90 C91 C92 C93 175.3(4) . . . . ?
C90 C91 C99 C1A 137.6(5) . . . . ?
C90 C91 C99 C1E -41.5(10) . . . . ?
C90 C91 C99 C100 -118.4(6) . . . . ?
C90 C91 C99 C104 41.2(8) . . . . ?
C90 C105 C106 C107 -174.2(10) . . . . ?
C90 C105 C110 C109 173.6(10) . . . . ?
C91 Ru4 C124 O12 56(3) . . . . ?
C91 Ru4 C124 O12A -105(3) . . . . ?
C91 C90 C105 C106 89.2(11) . . . . ?
C91 C90 C105 C110 -84.5(13) . . . . ?
C91 C92 C93 C94 -43.8(7) . . . . ?
C91 C92 C93 C94A -138.6(7) . . . . ?
C91 C92 C93 C98 138.8(6) . . . . ?
C91 C92 C93 C98A 45.8(8) . . . . ?
C91 C99 C100 C101 175.4(7) . . . . ?
C91 C99 C104 C103 -172.4(7) . . . . ?
C92 Ru4 C124 O12 94(3) . . . . ?
C92 Ru4 C124 O12A -67(3) . . . . ?
C92 C88 C89 Ru4 -55.7(3) . . . . ?
C92 C88 C89 C90 5.9(4) . . . . ?
C92 C88 C89 C111 175.5(4) . . . . ?
C92 C91 C99 C1A -50.2(7) . . . . ?
C92 C91 C99 C1E 130.7(8) . . . . ?
C92 C91 C99 C100 53.9(7) . . . . ?
C92 C91 C99 C104 -146.5(6) . . . . ?
C92 C93 C94 C95 179.6(7) . . . . ?
C92 C93 C94A C95A 177.7(9) . . . . ?
C92 C93 C98 C97 -179.6(6) . . . . ?
C92 C93 C98A C97A -178.2(8) . . . . ?
C93 C94 C95 C96 -1.7(12) . . . . ?
C93 C94A C95A C96 -2.3(19) . . . . ?
C94 C93 C98 C97 3.0(10) . . . . ?
C94 C95 C96 S8 -176.0(6) . . . . ?
C94 C95 C96 C97 6.3(11) . . . . ?
C94A C93 C98A C97A 6.1(14) . . . . ?
C94A C95A C96 S8 -178.2(9) . . . . ?
C94A C95A C96 C97A 11.9(16) . . . . ?
C95 C96 C97 C98 -6.2(11) . . . . ?
C95A C96 C97A C98A -12.6(15) . . . . ?
C96 S8 O35A Na7 102.1(6) . . . . ?
C96 S8 O36 Na6 115.5(9) . . . . ?
C96 S8 O36 Na7A -97.0(5) . . . . ?
C96 S8 O36A Na5 121.2(2) . . . . ?
C96 S8 O36A Na6 -112.9(7) . . . . ?
C96 C97 C98 C93 1.5(12) . . . . ?
C96 C97A C98A C93 3.6(16) . . . . ?
C98 C93 C94 C95 -2.7(11) . . . . ?
C98A C93 C94A C95A -6.8(16) . . . . ?
C99 C1A C1B C1C 0.2(14) . . . . ?
C99 C91 C92 Ru4 124.7(4) . . . . ?
C99 C91 C92 C88 -168.5(4) . . . . ?
C99 C91 C92 C93 1.8(7) . . . . ?
C99 C100 C101 C102 -10.6(16) . . . . ?
C100 C99 C104 C103 -14.8(12) . . . . ?
C100 C101 C102 C103 4(2) . . . . ?
C101 C102 C103 C104 -1.9(19) . . . . ?
C102 C103 C104 C99 7.2(15) . . . . ?
C104 C99 C100 C101 16.6(12) . . . . ?
C105 C90 C91 Ru4 138.2(9) . . . . ?
C105 C90 C91 C92 -158.5(8) . . . . ?
C105 C90 C91 C99 15.0(10) . . . . ?
C105 C106 C107 C108 1.4(19) . . . . ?
C106 C105 C110 C109 -0.2(18) . . . . ?
C106 C107 C108 C109 -2(2) . . . . ?
C107 C108 C109 C110 2(2) . . . . ?
C108 C109 C110 C105 0(2) . . . . ?
C110 C105 C106 C107 -0.3(18) . . . . ?
C111 C89 C90 Ru4 124.0(4) . . . . ?
C111 C89 C90 C1F 4.2(10) . . . . ?
C111 C89 C90 C91 -172.7(4) . . . . ?
C111 C89 C90 C105 -12.3(9) . . . . ?
C111 C112 C113 C114 0.8(8) . . . . ?
C112 C111 C116 C115 1.4(7) . . . . ?
C112 C113 C114 S7 178.3(4) . . . . ?
C112 C113 C114 C115 0.9(8) . . . . ?
C113 C114 C115 C116 -1.3(8) . . . . ?
C114 S7 O32 Na6 95.2(18) . . . 2_767 ?
C114 S7 O32 Na8 -120.5(9) . . . 1_565 ?
C114 S7 O32A Na6 120(2) . . . 2_767 ?
C114 S7 O32A Na8 -124.7(6) . . . 1_565 ?
C114 S7 O33A Na8 118.6(3) . . . 1_565 ?
C114 C115 C116 C111 0.2(7) . . . . ?
C116 C111 C112 C113 -1.9(7) . . . . ?
C123 Ru4 C124 O12 -74(3) . . . . ?
C123 Ru4 C124 O12A 125(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'

# start Validation Reply Form
_vrf_PLAT220_mo_b3207_0m         
;
PROBLEM: NonSolvent   Resd 1  C   Ueq(max)/Ueq(min) Range        6.5 Ratio 
RESPONSE: Large U(eq) of C atoms are in the highly disorded counterion Na/MeOH 
part. 
;
_vrf_PLAT420_mo_b3207_0m         
;
PROBLEM: D-H Bond Without Acceptor  O38      --H38      .     Please Check 
RESPONSE: O52, H52A and O53, H53 were checked. They from are co-crystallized
solvent MeOH and do not form hydrogen bonds. O38 and H38 were checked. 
They are coordinating solvent MeOH and do not form hydrogen bonds.
;
_vrf_PLAT780_mo_b3207_0m         
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do !  
RESPONSE: The coordinates of the main part (Ru-complex, sulfate groups, Na-atoms,
 coordinating MeOH molecules) form a connected set. Only co-crystallized MeOH
 does not form a connected set.
;
_vrf_PLAT910_mo_b3207_0m         
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note  
RESPONSE: Due to the large unit-cell, these reflections are effected by the beam
stop.
;
# end Validation Reply Form
