# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_SX385

# start Validation Reply Form

_vrf_PLAT043_ALERT_1_B           
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..
RESPONSE: See _publ_section_exptl_refinement
;

_vrf_PLAT306_ALERT_2_B           
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......  
RESPONSE: See _publ_section_exptl_refinement
;

_vrf_PLAT430_ALERT_2_B           
;
PROBLEM: Short Inter D...A Contact           
RESPONSE: See _publ_section_exptl_refinement
;

# end Validation Reply Form


#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H50 N2 Ni O7 Ru S2'
_chemical_formula_moiety         'C22 H50 N2 Ni O7 Ru S2'
_chemical_formula_weight         678.54
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.236(5)
_cell_length_b                   8.628(2)
_cell_length_c                   15.597(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.619(4)
_cell_angle_gamma                90.0000
_cell_volume                     2856.6(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6452
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      25.30
_cell_measurement_temperature    293
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424.00
_exptl_absorpt_coefficient_mu    1.376
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.701
_exptl_absorpt_correction_T_max  0.946

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      293
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            18392
_diffrn_reflns_av_R_equivalents  0.0449
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.613
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             5116
_reflns_number_gt                4444
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1309
_refine_ls_wR_factor_gt          0.1267
_refine_ls_number_restraints     5
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         5116
_refine_ls_number_parameters     329
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0000P)²+30.4751P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.30
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0028(3)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ni Ni 0.3393 1.1124
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Ru Ru -1.2594 0.8363
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.1246 0.1234
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.15685(2) 0.40582(6) 0.58348(3) 0.02132(18) Uani 1 4 d . . .
Ni1 Ni 0.27763(4) 0.32330(9) 0.63929(5) 0.0238(2) Uani 1 4 d . . .
S1 S 0.19512(8) 0.39516(19) 0.73020(10) 0.0271(4) Uani 1 4 d . . .
S2 S 0.19883(8) 0.14832(18) 0.58678(11) 0.0287(4) Uani 1 4 d . . .
O1 O 0.3319(2) 0.1862(6) 0.7204(3) 0.0367(12) Uani 1 4 d . . .
O2 O 0.3357(3) -0.0313(6) 0.7980(3) 0.0397(13) Uani 1 4 d . . .
O3 O 0.3179(3) 0.7671(6) 0.4222(3) 0.0451(13) Uani 1 4 d . . .
O4 O 0.4599(3) 0.6111(10) 0.3165(6) 0.089(3) Uani 1 4 d . . .
O5 O 0.4636(3) 0.3026(9) 0.2771(7) 0.098(3) Uani 1 4 d . . .
O6 O 0.4523(4) 0.8217(11) 0.4448(8) 0.129(4) Uani 1 4 d . . .
O7 O 0.4964(4) 0.8911(12) 0.6015(9) 0.153(5) Uani 1 4 d . . .
N1 N 0.3298(3) 0.2645(7) 0.5296(4) 0.0300(13) Uani 1 4 d . . .
N2 N 0.3249(3) 0.5291(7) 0.6781(3) 0.0283(12) Uani 1 4 d . . .
C1 C 0.2283(3) 0.5822(8) 0.7610(4) 0.0319(15) Uani 1 4 d . . .
C2 C 0.2749(3) 0.6430(8) 0.6985(4) 0.0316(15) Uani 1 4 d . . .
C3 C 0.3631(4) 0.5991(9) 0.6098(5) 0.0402(18) Uani 1 4 d . . .
C4 C 0.4051(4) 0.4835(10) 0.5655(5) 0.0426(19) Uani 1 4 d . . .
C5 C 0.3697(4) 0.3912(9) 0.4962(5) 0.0385(17) Uani 1 4 d . . .
C6 C 0.2825(4) 0.2286(8) 0.4599(4) 0.0344(17) Uani 1 4 d . . .
C7 C 0.2352(4) 0.1071(8) 0.4846(5) 0.0371(17) Uani 1 4 d . . .
C8 C 0.3663(3) 0.5086(9) 0.7556(5) 0.0397(18) Uani 1 4 d . . .
C9 C 0.3697(4) 0.1263(9) 0.5463(5) 0.047(2) Uani 1 4 d . . .
C10 C 0.3072(4) 0.0707(8) 0.7568(4) 0.0346(16) Uani 1 4 d . . .
C11 C 0.1251(3) 0.6132(7) 0.5099(4) 0.0268(14) Uani 1 4 d . . .
C12 C 0.1198(3) 0.4790(8) 0.4553(4) 0.0269(14) Uani 1 4 d . . .
C13 C 0.0846(3) 0.3498(8) 0.4827(4) 0.0277(14) Uani 1 4 d . . .
C14 C 0.0529(3) 0.3522(7) 0.5627(4) 0.0262(14) Uani 1 4 d . . .
C15 C 0.0599(3) 0.4821(8) 0.6169(4) 0.0279(15) Uani 1 4 d . . .
C16 C 0.0959(3) 0.6150(7) 0.5902(4) 0.0265(14) Uani 1 4 d . . .
C17 C 0.1606(4) 0.7530(8) 0.4797(5) 0.0368(17) Uani 1 4 d . . .
C18 C 0.1502(3) 0.4831(9) 0.3690(4) 0.0379(17) Uani 1 4 d . . .
C19 C 0.0772(4) 0.2073(8) 0.4279(5) 0.0374(17) Uani 1 4 d . . .
C20 C 0.0149(4) 0.2124(9) 0.5879(5) 0.0427(19) Uani 1 4 d . . .
C21 C 0.0311(4) 0.4843(9) 0.7049(5) 0.0396(18) Uani 1 4 d . . .
C22 C 0.1001(4) 0.7581(8) 0.6463(5) 0.0413(19) Uani 1 4 d . . .
H1A H 0.19428 0.65655 0.76579 0.0383 Uiso 1 4 calc R . .
H1B H 0.24892 0.57266 0.81697 0.0383 Uiso 1 4 calc R . .
H1 H 0.229(3) 0.447(8) 0.564(4) 0.029(18) Uiso 1 4 d . . .
H2A H 0.25252 0.67191 0.64575 0.0379 Uiso 1 4 calc R . .
H2B H 0.29446 0.7357 0.72212 0.0379 Uiso 1 4 calc R . .
H3A H 0.38913 0.68061 0.63486 0.0483 Uiso 1 4 calc R . .
H3B H 0.33493 0.64635 0.5673 0.0483 Uiso 1 4 calc R . .
H4A H 0.42279 0.41236 0.60792 0.0511 Uiso 1 4 calc R . .
H4B H 0.43967 0.53852 0.53996 0.0511 Uiso 1 4 calc R . .
H5A H 0.34323 0.46167 0.46275 0.0462 Uiso 1 4 calc R . .
H5B H 0.40009 0.34678 0.45788 0.0462 Uiso 1 4 calc R . .
H6A H 0.30449 0.19299 0.40987 0.0413 Uiso 1 4 calc R . .
H6B H 0.26023 0.32293 0.44417 0.0413 Uiso 1 4 calc R . .
H7A H 0.25614 0.00721 0.48828 0.0445 Uiso 1 4 calc R . .
H7B H 0.2026 0.10034 0.44 0.0445 Uiso 1 4 calc R . .
H8A H 0.38275 0.60738 0.77347 0.0477 Uiso 1 4 calc R . .
H8B H 0.40044 0.44052 0.74248 0.0477 Uiso 1 4 calc R . .
H8C H 0.34234 0.46457 0.80086 0.0477 Uiso 1 4 calc R . .
H9A H 0.386 0.08943 0.49325 0.0560 Uiso 1 4 calc R . .
H9B H 0.34496 0.04631 0.57176 0.0560 Uiso 1 4 calc R . .
H9C H 0.40406 0.15356 0.58472 0.0560 Uiso 1 4 calc R . .
H10 H 0.2636 0.06173 0.75205 0.0416 Uiso 1 4 calc R . .
H17A H 0.20282 0.72356 0.46661 0.0441 Uiso 1 4 calc R . .
H17B H 0.16167 0.83024 0.52404 0.0441 Uiso 1 4 calc R . .
H17C H 0.13986 0.79445 0.42924 0.0441 Uiso 1 4 calc R . .
H18A H 0.11863 0.50247 0.32501 0.0455 Uiso 1 4 calc R . .
H18B H 0.17011 0.38528 0.35847 0.0455 Uiso 1 4 calc R . .
H18C H 0.18118 0.56407 0.36856 0.0455 Uiso 1 4 calc R . .
H19A H 0.10439 0.21486 0.37986 0.0449 Uiso 1 4 calc R . .
H19B H 0.0343 0.19865 0.40752 0.0449 Uiso 1 4 calc R . .
H19C H 0.08837 0.11731 0.46119 0.0449 Uiso 1 4 calc R . .
H20A H -0.02129 0.24554 0.61856 0.0512 Uiso 1 4 calc R . .
H20B H 0.04043 0.14593 0.62394 0.0512 Uiso 1 4 calc R . .
H20C H 0.00142 0.15691 0.53731 0.0512 Uiso 1 4 calc R . .
H21A H 0.01537 0.38299 0.71807 0.0475 Uiso 1 4 calc R . .
H21B H -0.00281 0.55772 0.70523 0.0475 Uiso 1 4 calc R . .
H21C H 0.06269 0.51347 0.74721 0.0475 Uiso 1 4 calc R . .
H22A H 0.07638 0.84063 0.61966 0.0496 Uiso 1 4 calc R . .
H22B H 0.14338 0.78886 0.65334 0.0496 Uiso 1 4 calc R . .
H22C H 0.08325 0.73542 0.70133 0.0496 Uiso 1 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b32'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b32'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Ru1 Ni1 2.7780(11) yes . .
Ru1 S1 2.4084(17) yes . .
Ru1 S2 2.3939(17) yes . .
Ru1 C11 2.220(6) yes . .
Ru1 C12 2.220(6) yes . .
Ru1 C13 2.219(6) yes . .
Ru1 C14 2.271(6) yes . .
Ru1 C15 2.237(6) yes . .
Ru1 C16 2.226(6) yes . .
Ni1 S1 2.3676(19) yes . .
Ni1 S2 2.3818(19) yes . .
Ni1 O1 2.060(5) yes . .
Ni1 N1 2.125(6) yes . .
Ni1 N2 2.120(6) yes . .
S1 C1 1.819(7) yes . .
S2 C7 1.826(8) yes . .
O1 C10 1.268(9) yes . .
O2 C10 1.238(9) yes . .
N1 C5 1.488(10) yes . .
N1 C6 1.491(9) yes . .
N1 C9 1.482(10) yes . .
N2 C2 1.488(9) yes . .
N2 C3 1.484(9) yes . .
N2 C8 1.484(9) yes . .
C1 C2 1.503(10) yes . .
C3 C4 1.518(11) yes . .
C4 C5 1.524(11) yes . .
C6 C7 1.509(10) yes . .
C11 C12 1.440(9) yes . .
C11 C16 1.414(9) yes . .
C11 C17 1.504(10) yes . .
C12 C13 1.416(9) yes . .
C12 C18 1.509(9) yes . .
C13 C14 1.434(9) yes . .
C13 C19 1.504(10) yes . .
C14 C15 1.410(9) yes . .
C14 C20 1.509(10) yes . .
C15 C16 1.445(9) yes . .
C15 C21 1.519(10) yes . .
C16 C22 1.514(10) yes . .
Ru1 H1 1.61(6) no . .
Ni1 H1 1.88(6) no . .
C1 H1A 0.970 no . .
C1 H1B 0.970 no . .
C2 H2A 0.970 no . .
C2 H2B 0.970 no . .
C3 H3A 0.970 no . .
C3 H3B 0.970 no . .
C4 H4A 0.970 no . .
C4 H4B 0.970 no . .
C5 H5A 0.970 no . .
C5 H5B 0.970 no . .
C6 H6A 0.970 no . .
C6 H6B 0.970 no . .
C7 H7A 0.970 no . .
C7 H7B 0.970 no . .
C8 H8A 0.960 no . .
C8 H8B 0.960 no . .
C8 H8C 0.960 no . .
C9 H9A 0.960 no . .
C9 H9B 0.960 no . .
C9 H9C 0.960 no . .
C10 H10 0.930 no . .
C17 H17A 0.960 no . .
C17 H17B 0.960 no . .
C17 H17C 0.960 no . .
C18 H18A 0.960 no . .
C18 H18B 0.960 no . .
C18 H18C 0.960 no . .
C19 H19A 0.960 no . .
C19 H19B 0.960 no . .
C19 H19C 0.960 no . .
C20 H20A 0.960 no . .
C20 H20B 0.960 no . .
C20 H20C 0.960 no . .
C21 H21A 0.960 no . .
C21 H21B 0.960 no . .
C21 H21C 0.960 no . .
C22 H22A 0.960 no . .
C22 H22B 0.960 no . .
C22 H22C 0.960 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Ni1 Ru1 S1 53.75(4) yes . . .
Ni1 Ru1 S2 54.23(4) yes . . .
Ni1 Ru1 C11 129.23(17) yes . . .
Ni1 Ru1 C12 130.98(17) yes . . .
Ni1 Ru1 C13 141.29(17) yes . . .
Ni1 Ru1 C14 151.42(16) yes . . .
Ni1 Ru1 C15 148.21(17) yes . . .
Ni1 Ru1 C16 136.59(17) yes . . .
S1 Ru1 S2 80.13(6) yes . . .
S1 Ru1 C11 127.68(17) yes . . .
S1 Ru1 C12 165.53(18) yes . . .
S1 Ru1 C13 150.78(18) yes . . .
S1 Ru1 C14 115.39(18) yes . . .
S1 Ru1 C15 94.46(17) yes . . .
S1 Ru1 C16 99.64(17) yes . . .
S2 Ru1 C11 150.05(17) yes . . .
S2 Ru1 C12 113.94(18) yes . . .
S2 Ru1 C13 93.61(17) yes . . .
S2 Ru1 C14 100.01(17) yes . . .
S2 Ru1 C15 127.79(18) yes . . .
S2 Ru1 C16 165.57(17) yes . . .
C11 Ru1 C12 37.8(2) yes . . .
C11 Ru1 C13 67.4(2) yes . . .
C11 Ru1 C14 79.1(2) yes . . .
C11 Ru1 C15 67.4(2) yes . . .
C11 Ru1 C16 37.1(2) yes . . .
C12 Ru1 C13 37.2(2) yes . . .
C12 Ru1 C14 67.1(2) yes . . .
C12 Ru1 C15 79.7(2) yes . . .
C12 Ru1 C16 67.6(2) yes . . .
C13 Ru1 C14 37.2(2) yes . . .
C13 Ru1 C15 66.8(2) yes . . .
C13 Ru1 C16 79.5(2) yes . . .
C14 Ru1 C15 36.5(2) yes . . .
C14 Ru1 C16 66.9(2) yes . . .
C15 Ru1 C16 37.8(2) yes . . .
Ru1 Ni1 S1 55.12(5) yes . . .
Ru1 Ni1 S2 54.63(5) yes . . .
Ru1 Ni1 O1 146.62(15) yes . . .
Ru1 Ni1 N1 107.84(15) yes . . .
Ru1 Ni1 N2 107.49(15) yes . . .
S1 Ni1 S2 81.21(6) yes . . .
S1 Ni1 O1 101.15(15) yes . . .
S1 Ni1 N1 162.90(16) yes . . .
S1 Ni1 N2 87.84(16) yes . . .
S2 Ni1 O1 102.86(14) yes . . .
S2 Ni1 N1 87.06(16) yes . . .
S2 Ni1 N2 162.12(16) yes . . .
O1 Ni1 N1 93.5(2) yes . . .
O1 Ni1 N2 93.1(2) yes . . .
N1 Ni1 N2 100.2(2) yes . . .
Ru1 S1 Ni1 71.13(5) yes . . .
Ru1 S1 C1 109.5(2) yes . . .
Ni1 S1 C1 95.9(2) yes . . .
Ru1 S2 Ni1 71.14(5) yes . . .
Ru1 S2 C7 109.2(2) yes . . .
Ni1 S2 C7 96.5(2) yes . . .
Ni1 O1 C10 119.7(5) yes . . .
Ni1 N1 C5 115.0(4) yes . . .
Ni1 N1 C6 106.4(4) yes . . .
Ni1 N1 C9 111.1(4) yes . . .
C5 N1 C6 106.0(5) yes . . .
C5 N1 C9 108.9(6) yes . . .
C6 N1 C9 109.3(5) yes . . .
Ni1 N2 C2 106.2(4) yes . . .
Ni1 N2 C3 113.6(4) yes . . .
Ni1 N2 C8 113.4(4) yes . . .
C2 N2 C3 107.0(5) yes . . .
C2 N2 C8 108.3(5) yes . . .
C3 N2 C8 108.1(5) yes . . .
S1 C1 C2 113.3(5) yes . . .
N2 C2 C1 113.3(5) yes . . .
N2 C3 C4 113.5(6) yes . . .
C3 C4 C5 112.5(6) yes . . .
N1 C5 C4 114.2(6) yes . . .
N1 C6 C7 113.4(6) yes . . .
S2 C7 C6 112.9(5) yes . . .
O1 C10 O2 126.1(7) yes . . .
Ru1 C11 C12 71.1(4) yes . . .
Ru1 C11 C16 71.7(4) yes . . .
Ru1 C11 C17 131.4(5) yes . . .
C12 C11 C16 120.2(6) yes . . .
C12 C11 C17 119.4(6) yes . . .
C16 C11 C17 120.3(6) yes . . .
Ru1 C12 C11 71.1(4) yes . . .
Ru1 C12 C13 71.4(4) yes . . .
Ru1 C12 C18 131.3(5) yes . . .
C11 C12 C13 119.2(6) yes . . .
C11 C12 C18 118.7(6) yes . . .
C13 C12 C18 122.1(6) yes . . .
Ru1 C13 C12 71.4(4) yes . . .
Ru1 C13 C14 73.3(4) yes . . .
Ru1 C13 C19 129.7(5) yes . . .
C12 C13 C14 121.1(6) yes . . .
C12 C13 C19 121.3(6) yes . . .
C14 C13 C19 117.6(6) yes . . .
Ru1 C14 C13 69.4(4) yes . . .
Ru1 C14 C15 70.5(4) yes . . .
Ru1 C14 C20 130.6(5) yes . . .
C13 C14 C15 119.2(6) yes . . .
C13 C14 C20 118.9(6) yes . . .
C15 C14 C20 121.8(6) yes . . .
Ru1 C15 C14 73.1(4) yes . . .
Ru1 C15 C16 70.7(4) yes . . .
Ru1 C15 C21 127.6(5) yes . . .
C14 C15 C16 120.4(6) yes . . .
C14 C15 C21 120.9(6) yes . . .
C16 C15 C21 118.7(6) yes . . .
Ru1 C16 C11 71.3(4) yes . . .
Ru1 C16 C15 71.5(4) yes . . .
Ru1 C16 C22 131.5(5) yes . . .
C11 C16 C15 119.7(6) yes . . .
C11 C16 C22 120.0(6) yes . . .
C15 C16 C22 120.2(6) yes . . .
Ni1 Ru1 H1 41(2) no . . .
S1 Ru1 H1 84(2) no . . .
S2 Ru1 H1 82(2) no . . .
C11 Ru1 H1 90(2) no . . .
C12 Ru1 H1 95(2) no . . .
C13 Ru1 H1 124(2) no . . .
C14 Ru1 H1 161(2) no . . .
C15 Ru1 H1 150(2) no . . .
C16 Ru1 H1 113(2) no . . .
Ru1 Ni1 H1 34(2) no . . .
S1 Ni1 H1 80(2) no . . .
S2 Ni1 H1 77(2) no . . .
O1 Ni1 H1 179(2) no . . .
N1 Ni1 H1 86(2) no . . .
N2 Ni1 H1 87(2) no . . .
S1 C1 H1A 108.923 no . . .
S1 C1 H1B 108.916 no . . .
C2 C1 H1A 108.921 no . . .
C2 C1 H1B 108.913 no . . .
H1A C1 H1B 107.739 no . . .
N2 C2 H2A 108.913 no . . .
N2 C2 H2B 108.918 no . . .
C1 C2 H2A 108.913 no . . .
C1 C2 H2B 108.921 no . . .
H2A C2 H2B 107.735 no . . .
N2 C3 H3A 108.864 no . . .
N2 C3 H3B 108.877 no . . .
C4 C3 H3A 108.868 no . . .
C4 C3 H3B 108.869 no . . .
H3A C3 H3B 107.708 no . . .
C3 C4 H4A 109.101 no . . .
C3 C4 H4B 109.098 no . . .
C5 C4 H4A 109.101 no . . .
C5 C4 H4B 109.101 no . . .
H4A C4 H4B 107.847 no . . .
N1 C5 H5A 108.719 no . . .
N1 C5 H5B 108.714 no . . .
C4 C5 H5A 108.717 no . . .
C4 C5 H5B 108.719 no . . .
H5A C5 H5B 107.616 no . . .
N1 C6 H6A 108.899 no . . .
N1 C6 H6B 108.898 no . . .
C7 C6 H6A 108.896 no . . .
C7 C6 H6B 108.892 no . . .
H6A C6 H6B 107.730 no . . .
S2 C7 H7A 109.010 no . . .
S2 C7 H7B 109.014 no . . .
C6 C7 H7A 108.999 no . . .
C6 C7 H7B 109.017 no . . .
H7A C7 H7B 107.801 no . . .
N2 C8 H8A 109.475 no . . .
N2 C8 H8B 109.475 no . . .
N2 C8 H8C 109.474 no . . .
H8A C8 H8B 109.461 no . . .
H8A C8 H8C 109.467 no . . .
H8B C8 H8C 109.475 no . . .
N1 C9 H9A 109.472 no . . .
N1 C9 H9B 109.473 no . . .
N1 C9 H9C 109.474 no . . .
H9A C9 H9B 109.470 no . . .
H9A C9 H9C 109.460 no . . .
H9B C9 H9C 109.478 no . . .
O1 C10 H10 116.958 no . . .
O2 C10 H10 116.956 no . . .
C11 C17 H17A 109.474 no . . .
C11 C17 H17B 109.477 no . . .
C11 C17 H17C 109.464 no . . .
H17A C17 H17B 109.481 no . . .
H17A C17 H17C 109.468 no . . .
H17B C17 H17C 109.463 no . . .
C12 C18 H18A 109.486 no . . .
C12 C18 H18B 109.482 no . . .
C12 C18 H18C 109.472 no . . .
H18A C18 H18B 109.468 no . . .
H18A C18 H18C 109.461 no . . .
H18B C18 H18C 109.459 no . . .
C13 C19 H19A 109.465 no . . .
C13 C19 H19B 109.474 no . . .
C13 C19 H19C 109.465 no . . .
H19A C19 H19B 109.476 no . . .
H19A C19 H19C 109.472 no . . .
H19B C19 H19C 109.474 no . . .
C14 C20 H20A 109.474 no . . .
C14 C20 H20B 109.466 no . . .
C14 C20 H20C 109.461 no . . .
H20A C20 H20B 109.475 no . . .
H20A C20 H20C 109.482 no . . .
H20B C20 H20C 109.469 no . . .
C15 C21 H21A 109.469 no . . .
C15 C21 H21B 109.478 no . . .
C15 C21 H21C 109.465 no . . .
H21A C21 H21B 109.473 no . . .
H21A C21 H21C 109.470 no . . .
H21B C21 H21C 109.472 no . . .
C16 C22 H22A 109.471 no . . .
C16 C22 H22B 109.476 no . . .
C16 C22 H22C 109.471 no . . .
H22A C22 H22B 109.471 no . . .
H22A C22 H22C 109.461 no . . .
H22B C22 H22C 109.477 no . . .
Ru1 H1 Ni1 106(3) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Ni1 Ru1 S1 Ni1 0.00(2) no . . . .
Ni1 Ru1 S1 C1 89.67(8) no . . . .
S1 Ru1 Ni1 S1 -0.00(5) no . . . .
S1 Ru1 Ni1 S2 105.45(5) no . . . .
S1 Ru1 Ni1 O1 50.98(8) no . . . .
S1 Ru1 Ni1 N1 178.32(6) no . . . .
S1 Ru1 Ni1 N2 -74.47(6) no . . . .
Ni1 Ru1 S2 Ni1 -0.00(2) no . . . .
Ni1 Ru1 S2 C7 -90.42(8) no . . . .
S2 Ru1 Ni1 S1 -105.45(6) no . . . .
S2 Ru1 Ni1 S2 -0.00(5) no . . . .
S2 Ru1 Ni1 O1 -54.48(8) no . . . .
S2 Ru1 Ni1 N1 72.87(6) no . . . .
S2 Ru1 Ni1 N2 -179.92(6) no . . . .
Ni1 Ru1 C11 C12 109.2(2) no . . . .
Ni1 Ru1 C11 C16 -118.4(2) no . . . .
Ni1 Ru1 C11 C17 -3.7(6) no . . . .
C11 Ru1 Ni1 S1 112.3(2) no . . . .
C11 Ru1 Ni1 S2 -142.2(2) no . . . .
C11 Ru1 Ni1 O1 163.3(2) no . . . .
C11 Ru1 Ni1 N1 -69.4(2) no . . . .
C11 Ru1 Ni1 N2 37.9(2) no . . . .
Ni1 Ru1 C12 C11 -104.3(2) no . . . .
Ni1 Ru1 C12 C13 124.41(18) no . . . .
Ni1 Ru1 C12 C18 7.7(6) no . . . .
C12 Ru1 Ni1 S1 162.5(2) no . . . .
C12 Ru1 Ni1 S2 -92.1(2) no . . . .
C12 Ru1 Ni1 O1 -146.6(2) no . . . .
C12 Ru1 Ni1 N1 -19.2(2) no . . . .
C12 Ru1 Ni1 N2 88.0(2) no . . . .
Ni1 Ru1 C13 C12 -95.2(3) no . . . .
Ni1 Ru1 C13 C14 132.75(18) no . . . .
Ni1 Ru1 C13 C19 20.4(7) no . . . .
C13 Ru1 Ni1 S1 -144.7(3) no . . . .
C13 Ru1 Ni1 S2 -39.2(3) no . . . .
C13 Ru1 Ni1 O1 -93.7(3) no . . . .
C13 Ru1 Ni1 N1 33.7(3) no . . . .
C13 Ru1 Ni1 N2 140.9(3) no . . . .
Ni1 Ru1 C14 C13 -106.3(3) no . . . .
Ni1 Ru1 C14 C15 120.4(3) no . . . .
Ni1 Ru1 C14 C20 4.7(8) no . . . .
C14 Ru1 Ni1 S1 -76.4(4) no . . . .
C14 Ru1 Ni1 S2 29.0(4) no . . . .
C14 Ru1 Ni1 O1 -25.5(4) no . . . .
C14 Ru1 Ni1 N1 101.9(4) no . . . .
C14 Ru1 Ni1 N2 -150.9(4) no . . . .
Ni1 Ru1 C15 C14 -128.4(2) no . . . .
Ni1 Ru1 C15 C16 99.8(3) no . . . .
Ni1 Ru1 C15 C21 -12.1(7) no . . . .
C15 Ru1 Ni1 S1 0.3(3) no . . . .
C15 Ru1 Ni1 S2 105.7(3) no . . . .
C15 Ru1 Ni1 O1 51.3(3) no . . . .
C15 Ru1 Ni1 N1 178.6(3) no . . . .
C15 Ru1 Ni1 N2 -74.2(3) no . . . .
Ni1 Ru1 C16 C11 97.3(3) no . . . .
Ni1 Ru1 C16 C15 -130.94(17) no . . . .
Ni1 Ru1 C16 C22 -16.5(7) no . . . .
C16 Ru1 Ni1 S1 61.8(2) no . . . .
C16 Ru1 Ni1 S2 167.2(2) no . . . .
C16 Ru1 Ni1 O1 112.8(3) no . . . .
C16 Ru1 Ni1 N1 -119.9(2) no . . . .
C16 Ru1 Ni1 N2 -12.7(3) no . . . .
S1 Ru1 S2 Ni1 -52.09(5) no . . . .
S1 Ru1 S2 C7 -142.51(9) no . . . .
S2 Ru1 S1 Ni1 52.54(5) no . . . .
S2 Ru1 S1 C1 142.21(9) no . . . .
S1 Ru1 C11 C12 179.70(10) no . . . .
S1 Ru1 C11 C16 -47.9(3) no . . . .
S1 Ru1 C11 C17 66.8(5) no . . . .
C11 Ru1 S1 Ni1 -115.1(2) no . . . .
C11 Ru1 S1 C1 -25.5(2) no . . . .
S1 Ru1 C13 C12 157.71(16) no . . . .
S1 Ru1 C13 C14 25.7(5) no . . . .
S1 Ru1 C13 C19 -86.6(6) no . . . .
C13 Ru1 S1 Ni1 132.2(4) no . . . .
C13 Ru1 S1 C1 -138.2(4) no . . . .
S1 Ru1 C14 C13 -166.47(15) no . . . .
S1 Ru1 C14 C15 60.2(3) no . . . .
S1 Ru1 C14 C20 -55.5(5) no . . . .
C14 Ru1 S1 Ni1 149.02(18) no . . . .
C14 Ru1 S1 C1 -121.32(19) no . . . .
S1 Ru1 C15 C14 -128.2(2) no . . . .
S1 Ru1 C15 C16 100.0(2) no . . . .
S1 Ru1 C15 C21 -11.9(5) no . . . .
C15 Ru1 S1 Ni1 -179.85(17) no . . . .
C15 Ru1 S1 C1 -90.18(19) no . . . .
S1 Ru1 C16 C11 143.5(2) no . . . .
S1 Ru1 C16 C15 -84.8(2) no . . . .
S1 Ru1 C16 C22 29.6(5) no . . . .
C16 Ru1 S1 Ni1 -142.11(17) no . . . .
C16 Ru1 S1 C1 -52.44(18) no . . . .
S2 Ru1 C11 C12 24.6(5) no . . . .
S2 Ru1 C11 C16 157.06(15) no . . . .
S2 Ru1 C11 C17 -88.3(6) no . . . .
C11 Ru1 S2 Ni1 108.1(3) no . . . .
C11 Ru1 S2 C7 17.7(4) no . . . .
S2 Ru1 C12 C11 -166.84(15) no . . . .
S2 Ru1 C12 C13 61.9(3) no . . . .
S2 Ru1 C12 C18 -54.8(5) no . . . .
C12 Ru1 S2 Ni1 124.37(19) no . . . .
C12 Ru1 S2 C7 33.9(2) no . . . .
S2 Ru1 C13 C12 -126.1(2) no . . . .
S2 Ru1 C13 C14 101.8(2) no . . . .
S2 Ru1 C13 C19 -10.5(5) no . . . .
C13 Ru1 S2 Ni1 156.67(17) no . . . .
C13 Ru1 S2 C7 66.25(19) no . . . .
S2 Ru1 C14 C13 -82.7(2) no . . . .
S2 Ru1 C14 C15 143.9(2) no . . . .
S2 Ru1 C14 C20 28.3(5) no . . . .
C14 Ru1 S2 Ni1 -166.37(17) no . . . .
C14 Ru1 S2 C7 103.21(19) no . . . .
S2 Ru1 C15 C14 -47.2(3) no . . . .
S2 Ru1 C15 C16 -179.04(10) no . . . .
S2 Ru1 C15 C21 69.1(5) no . . . .
C15 Ru1 S2 Ni1 -140.1(2) no . . . .
C15 Ru1 S2 C7 129.5(2) no . . . .
C11 Ru1 C12 C11 -0.0(3) no . . . .
C11 Ru1 C12 C13 -131.3(5) no . . . .
C11 Ru1 C12 C18 112.0(7) no . . . .
C12 Ru1 C11 C12 -0.0(3) no . . . .
C12 Ru1 C11 C16 132.4(5) no . . . .
C12 Ru1 C11 C17 -113.0(7) no . . . .
C11 Ru1 C13 C12 30.0(2) no . . . .
C11 Ru1 C13 C14 -102.1(3) no . . . .
C11 Ru1 C13 C19 145.6(6) no . . . .
C13 Ru1 C11 C12 -29.5(2) no . . . .
C13 Ru1 C11 C16 102.9(3) no . . . .
C13 Ru1 C11 C17 -142.4(6) no . . . .
C11 Ru1 C14 C13 66.8(3) no . . . .
C11 Ru1 C14 C15 -66.5(3) no . . . .
C11 Ru1 C14 C20 177.8(5) no . . . .
C14 Ru1 C11 C12 -66.5(3) no . . . .
C14 Ru1 C11 C16 65.9(3) no . . . .
C14 Ru1 C11 C17 -179.5(5) no . . . .
C11 Ru1 C15 C14 102.6(3) no . . . .
C11 Ru1 C15 C16 -29.2(2) no . . . .
C11 Ru1 C15 C21 -141.0(5) no . . . .
C15 Ru1 C11 C12 -102.7(3) no . . . .
C15 Ru1 C11 C16 29.7(2) no . . . .
C15 Ru1 C11 C17 144.3(6) no . . . .
C11 Ru1 C16 C11 0.0(3) no . . . .
C11 Ru1 C16 C15 131.7(5) no . . . .
C11 Ru1 C16 C22 -113.9(7) no . . . .
C16 Ru1 C11 C12 -132.4(5) no . . . .
C16 Ru1 C11 C16 0.0(3) no . . . .
C16 Ru1 C11 C17 114.6(7) no . . . .
C12 Ru1 C13 C12 0.0(3) no . . . .
C12 Ru1 C13 C14 -132.1(5) no . . . .
C12 Ru1 C13 C19 115.6(7) no . . . .
C13 Ru1 C12 C11 131.3(5) no . . . .
C13 Ru1 C12 C13 0.0(3) no . . . .
C13 Ru1 C12 C18 -116.7(7) no . . . .
C12 Ru1 C14 C13 29.2(2) no . . . .
C12 Ru1 C14 C15 -104.2(3) no . . . .
C12 Ru1 C14 C20 140.2(6) no . . . .
C14 Ru1 C12 C11 102.1(3) no . . . .
C14 Ru1 C12 C13 -29.2(2) no . . . .
C14 Ru1 C12 C18 -145.9(6) no . . . .
C12 Ru1 C15 C14 65.2(3) no . . . .
C12 Ru1 C15 C16 -66.6(3) no . . . .
C12 Ru1 C15 C21 -178.5(5) no . . . .
C15 Ru1 C12 C11 66.2(3) no . . . .
C15 Ru1 C12 C13 -65.0(3) no . . . .
C15 Ru1 C12 C18 178.3(6) no . . . .
C12 Ru1 C16 C11 -29.3(2) no . . . .
C12 Ru1 C16 C15 102.4(3) no . . . .
C12 Ru1 C16 C22 -143.2(6) no . . . .
C16 Ru1 C12 C11 28.8(2) no . . . .
C16 Ru1 C12 C13 -102.5(3) no . . . .
C16 Ru1 C12 C18 140.8(6) no . . . .
C13 Ru1 C14 C13 0.0(3) no . . . .
C13 Ru1 C14 C15 -133.4(5) no . . . .
C13 Ru1 C14 C20 111.0(6) no . . . .
C14 Ru1 C13 C12 132.1(5) no . . . .
C14 Ru1 C13 C14 -0.0(3) no . . . .
C14 Ru1 C13 C19 -112.3(6) no . . . .
C13 Ru1 C15 C14 28.6(2) no . . . .
C13 Ru1 C15 C16 -103.2(3) no . . . .
C13 Ru1 C15 C21 144.9(5) no . . . .
C15 Ru1 C13 C12 104.0(3) no . . . .
C15 Ru1 C13 C14 -28.0(2) no . . . .
C15 Ru1 C13 C19 -140.3(6) no . . . .
C13 Ru1 C16 C11 -66.2(3) no . . . .
C13 Ru1 C16 C15 65.5(3) no . . . .
C13 Ru1 C16 C22 179.9(5) no . . . .
C16 Ru1 C13 C12 66.7(3) no . . . .
C16 Ru1 C13 C14 -65.4(3) no . . . .
C16 Ru1 C13 C19 -177.7(5) no . . . .
C14 Ru1 C15 C14 -0.0(3) no . . . .
C14 Ru1 C15 C16 -131.8(5) no . . . .
C14 Ru1 C15 C21 116.3(6) no . . . .
C15 Ru1 C14 C13 133.4(5) no . . . .
C15 Ru1 C14 C15 -0.0(3) no . . . .
C15 Ru1 C14 C20 -115.6(7) no . . . .
C14 Ru1 C16 C11 -102.9(3) no . . . .
C14 Ru1 C16 C15 28.8(2) no . . . .
C14 Ru1 C16 C22 143.2(6) no . . . .
C16 Ru1 C14 C13 103.6(3) no . . . .
C16 Ru1 C14 C15 -29.8(2) no . . . .
C16 Ru1 C14 C20 -145.4(6) no . . . .
C15 Ru1 C16 C11 -131.7(5) no . . . .
C15 Ru1 C16 C15 -0.0(3) no . . . .
C15 Ru1 C16 C22 114.4(7) no . . . .
C16 Ru1 C15 C14 131.8(5) no . . . .
C16 Ru1 C15 C16 -0.0(3) no . . . .
C16 Ru1 C15 C21 -111.9(6) no . . . .
Ru1 Ni1 S1 Ru1 0.000(13) no . . . .
Ru1 Ni1 S1 C1 -108.65(7) no . . . .
Ru1 Ni1 S2 Ru1 -0.000(12) no . . . .
Ru1 Ni1 S2 C7 108.11(7) no . . . .
Ru1 Ni1 O1 C10 15.2(5) no . . . .
Ru1 Ni1 N1 C5 96.9(3) no . . . .
Ru1 Ni1 N1 C6 -20.1(3) no . . . .
Ru1 Ni1 N1 C9 -139.0(3) no . . . .
Ru1 Ni1 N2 C2 22.8(3) no . . . .
Ru1 Ni1 N2 C3 -94.5(3) no . . . .
Ru1 Ni1 N2 C8 141.6(3) no . . . .
S1 Ni1 S2 Ru1 53.14(5) no . . . .
S1 Ni1 S2 C7 161.25(7) no . . . .
S2 Ni1 S1 Ru1 -52.69(5) no . . . .
S2 Ni1 S1 C1 -161.34(7) no . . . .
S1 Ni1 O1 C10 55.7(3) no . . . .
O1 Ni1 S1 Ru1 -154.17(14) no . . . .
O1 Ni1 S1 C1 97.18(15) no . . . .
S1 Ni1 N2 C2 -29.5(3) no . . . .
S1 Ni1 N2 C3 -146.8(3) no . . . .
S1 Ni1 N2 C8 89.3(3) no . . . .
N2 Ni1 S1 Ru1 113.13(15) no . . . .
N2 Ni1 S1 C1 4.48(16) no . . . .
S2 Ni1 O1 C10 -27.7(4) no . . . .
O1 Ni1 S2 Ru1 152.66(15) no . . . .
O1 Ni1 S2 C7 -99.23(16) no . . . .
S2 Ni1 N1 C5 148.2(3) no . . . .
S2 Ni1 N1 C6 31.2(3) no . . . .
S2 Ni1 N1 C9 -87.7(3) no . . . .
N1 Ni1 S2 Ru1 -114.37(16) no . . . .
N1 Ni1 S2 C7 -6.26(16) no . . . .
O1 Ni1 N1 C5 -109.1(3) no . . . .
O1 Ni1 N1 C6 133.9(3) no . . . .
O1 Ni1 N1 C9 15.1(3) no . . . .
N1 Ni1 O1 C10 -115.5(4) no . . . .
O1 Ni1 N2 C2 -130.6(3) no . . . .
O1 Ni1 N2 C3 112.2(3) no . . . .
O1 Ni1 N2 C8 -11.7(3) no . . . .
N2 Ni1 O1 C10 144.1(4) no . . . .
N1 Ni1 N2 C2 135.3(3) no . . . .
N1 Ni1 N2 C3 18.0(4) no . . . .
N1 Ni1 N2 C8 -105.9(3) no . . . .
N2 Ni1 N1 C5 -15.4(4) no . . . .
N2 Ni1 N1 C6 -132.3(3) no . . . .
N2 Ni1 N1 C9 108.8(3) no . . . .
Ru1 S1 C1 C2 -50.5(4) no . . . .
Ni1 S1 C1 C2 21.6(4) no . . . .
Ru1 S2 C7 C6 52.7(5) no . . . .
Ni1 S2 C7 C6 -19.6(4) no . . . .
Ni1 O1 C10 O2 170.4(5) no . . . .
Ni1 N1 C5 C4 42.3(7) no . . . .
Ni1 N1 C6 C7 -54.1(6) no . . . .
C5 N1 C6 C7 -176.9(5) no . . . .
C6 N1 C5 C4 159.5(5) no . . . .
C9 N1 C5 C4 -83.0(7) no . . . .
C9 N1 C6 C7 65.9(7) no . . . .
Ni1 N2 C2 C1 52.9(5) no . . . .
Ni1 N2 C3 C4 -48.2(6) no . . . .
C2 N2 C3 C4 -165.0(5) no . . . .
C3 N2 C2 C1 174.5(5) no . . . .
C8 N2 C2 C1 -69.2(6) no . . . .
C8 N2 C3 C4 78.5(6) no . . . .
S1 C1 C2 N2 -51.5(6) no . . . .
N2 C3 C4 C5 81.6(7) no . . . .
C3 C4 C5 N1 -77.6(8) no . . . .
N1 C6 C7 S2 50.4(7) no . . . .
Ru1 C11 C12 Ru1 -0.000(12) no . . . .
Ru1 C11 C12 C13 54.7(4) no . . . .
Ru1 C11 C12 C18 -127.5(5) no . . . .
Ru1 C11 C16 Ru1 0.000(12) no . . . .
Ru1 C11 C16 C15 -54.6(4) no . . . .
Ru1 C11 C16 C22 127.8(5) no . . . .
C12 C11 C16 Ru1 53.9(5) no . . . .
C12 C11 C16 C15 -0.7(9) no . . . .
C12 C11 C16 C22 -178.3(5) no . . . .
C16 C11 C12 Ru1 -54.2(5) no . . . .
C16 C11 C12 C13 0.5(9) no . . . .
C16 C11 C12 C18 178.4(5) no . . . .
C17 C11 C12 Ru1 127.5(6) no . . . .
C17 C11 C12 C13 -177.9(5) no . . . .
C17 C11 C12 C18 0.0(9) no . . . .
C17 C11 C16 Ru1 -127.8(6) no . . . .
C17 C11 C16 C15 177.6(5) no . . . .
C17 C11 C16 C22 0.0(9) no . . . .
Ru1 C12 C13 Ru1 0.000(13) no . . . .
Ru1 C12 C13 C14 56.2(5) no . . . .
Ru1 C12 C13 C19 -125.8(5) no . . . .
C11 C12 C13 Ru1 -54.5(5) no . . . .
C11 C12 C13 C14 1.7(9) no . . . .
C11 C12 C13 C19 179.6(5) no . . . .
C18 C12 C13 Ru1 127.7(6) no . . . .
C18 C12 C13 C14 -176.1(5) no . . . .
C18 C12 C13 C19 1.8(9) no . . . .
Ru1 C13 C14 Ru1 0.000(14) no . . . .
Ru1 C13 C14 C15 51.7(4) no . . . .
Ru1 C13 C14 C20 -125.9(5) no . . . .
C12 C13 C14 Ru1 -55.3(6) no . . . .
C12 C13 C14 C15 -3.6(9) no . . . .
C12 C13 C14 C20 178.8(5) no . . . .
C19 C13 C14 Ru1 126.6(6) no . . . .
C19 C13 C14 C15 178.4(5) no . . . .
C19 C13 C14 C20 0.7(8) no . . . .
Ru1 C14 C15 Ru1 -0.000(13) no . . . .
Ru1 C14 C15 C16 54.6(4) no . . . .
Ru1 C14 C15 C21 -124.2(5) no . . . .
C13 C14 C15 Ru1 -51.3(5) no . . . .
C13 C14 C15 C16 3.3(9) no . . . .
C13 C14 C15 C21 -175.4(5) no . . . .
C20 C14 C15 Ru1 126.3(6) no . . . .
C20 C14 C15 C16 -179.1(5) no . . . .
C20 C14 C15 C21 2.1(9) no . . . .
Ru1 C15 C16 Ru1 -0.000(13) no . . . .
Ru1 C15 C16 C11 54.5(4) no . . . .
Ru1 C15 C16 C22 -127.9(5) no . . . .
C14 C15 C16 Ru1 -55.7(5) no . . . .
C14 C15 C16 C11 -1.2(9) no . . . .
C14 C15 C16 C22 176.4(5) no . . . .
C21 C15 C16 Ru1 123.1(6) no . . . .
C21 C15 C16 C11 177.6(5) no . . . .
C21 C15 C16 C22 -4.8(9) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Ni1 C4 3.276(8) no . .
S1 C21 3.577(8) no . .
S2 C10 3.526(7) no . .
S2 C19 3.565(7) no . .
O1 C8 2.923(9) no . .
O1 C9 2.899(9) no . .
N1 C3 3.218(10) no . .
N2 C5 3.244(9) no . .
C1 C8 3.002(10) no . .
C1 C22 3.554(10) no . .
C4 C8 3.106(11) no . .
C4 C9 3.184(12) no . .
C7 C9 2.992(11) no . .
C7 C19 3.553(11) no . .
C17 C18 2.904(10) no . .
C17 C22 2.930(11) no . .
C18 C19 2.998(11) no . .
C19 C20 2.859(11) no . .
C20 C21 2.986(11) no . .
C21 C22 2.939(11) no . .
O1 O5 2.912(9) no . 4_555
O2 O3 2.842(7) no . 4_555
O2 O4 2.732(9) no . 4_555
O2 O5 3.380(9) no . 4_555
O2 C2 3.444(8) no . 1_545
O2 C5 3.378(9) no . 4_555
O3 O2 2.842(7) no . 4_554
O3 O6 2.906(9) no . .
O3 C1 3.371(9) no . 4_564
O3 C3 3.381(9) no . .
O3 C7 3.567(9) no . 1_565
O3 C8 3.421(9) no . 4_564
O3 C17 3.485(9) no . .
O4 O2 2.732(9) no . 4_554
O4 O5 2.733(11) no . .
O4 O5 2.763(12) no . 2_655
O4 O6 2.712(14) no . .
O4 O7 3.463(17) no . 4_564
O4 C4 3.461(11) no . 3_666
O5 O1 2.912(9) no . 4_554
O5 O2 3.380(9) no . 4_554
O5 O4 2.733(11) no . .
O5 O4 2.763(12) no . 2_645
O5 O7 2.648(15) no . 3_666
O5 C8 3.400(11) no . 4_554
O5 C10 3.503(11) no . 4_554
O6 O3 2.906(9) no . .
O6 O4 2.712(14) no . .
O6 O7 2.659(18) no . .
O6 O7 2.809(14) no . 3_676
O6 C9 3.556(13) no . 1_565
O7 O4 3.463(17) no . 4_565
O7 O5 2.648(15) no . 3_666
O7 O6 2.659(18) no . .
O7 O6 2.809(14) no . 3_676
O7 C9 3.458(13) no . 1_565
C1 O3 3.371(9) no . 4_565
C2 O2 3.444(8) no . 1_565
C3 O3 3.381(9) no . .
C4 O4 3.461(11) no . 3_666
C5 O2 3.378(9) no . 4_554
C7 O3 3.567(9) no . 1_545
C7 C17 3.442(10) no . 1_545
C8 O3 3.421(9) no . 4_565
C8 O5 3.400(11) no . 4_555
C9 O6 3.556(13) no . 1_545
C9 O7 3.458(13) no . 1_545
C10 O5 3.503(11) no . 4_555
C17 O3 3.485(9) no . .
C17 C7 3.442(10) no . 1_565
Ru1 H2A 3.1985 no . .
Ru1 H6B 3.2128 no . .
Ru1 H17A 3.4485 no . .
Ru1 H18B 3.5331 no . .
Ru1 H19C 3.4340 no . .
Ru1 H20B 3.4098 no . .
Ru1 H21C 3.4163 no . .
Ru1 H22B 3.4941 no . .
Ni1 H1B 3.5744 no . .
Ni1 H2A 3.0569 no . .
Ni1 H3B 3.2538 no . .
Ni1 H4A 3.2276 no . .
Ni1 H5A 3.3413 no . .
Ni1 H6B 3.0553 no . .
Ni1 H8B 3.1902 no . .
Ni1 H8C 3.0869 no . .
Ni1 H9B 2.9917 no . .
Ni1 H9C 3.1948 no . .
Ni1 H10 2.8818 no . .
S1 H2A 3.0022 no . .
S1 H8C 3.3396 no . .
S1 H10 3.2371 no . .
S1 H21C 3.0106 no . .
S2 H6B 3.0135 no . .
S2 H9B 3.2405 no . .
S2 H10 2.9823 no . .
S2 H19C 3.0251 no . .
S2 H20B 3.4295 no . .
O1 H4A 3.2864 no . .
O1 H8B 2.6501 no . .
O1 H8C 2.7160 no . .
O1 H9B 2.6351 no . .
O1 H9C 2.6623 no . .
N1 H3B 3.3483 no . .
N1 H4A 2.6242 no . .
N1 H4B 3.3233 no . .
N1 H7A 2.7801 no . .
N1 H7B 3.3223 no . .
N2 H1A 3.3153 no . .
N2 H1B 2.7634 no . .
N2 H4A 2.5808 no . .
N2 H4B 3.2988 no . .
N2 H5A 3.4414 no . .
C1 H1 3.28(7) no . .
C1 H8A 3.2884 no . .
C1 H8C 2.6836 no . .
C1 H21C 3.5659 no . .
C1 H22B 3.0124 no . .
C1 H22C 3.4544 no . .
C2 H1 2.84(7) no . .
C2 H3A 2.6671 no . .
C2 H3B 2.4413 no . .
C2 H8A 2.5615 no . .
C2 H8B 3.2452 no . .
C2 H8C 2.6163 no . .
C2 H22B 3.1248 no . .
C3 H1 3.20(6) no . .
C3 H2A 2.5086 no . .
C3 H2B 2.5927 no . .
C3 H5A 2.6062 no . .
C3 H5B 3.3289 no . .
C3 H8A 2.5755 no . .
C3 H8B 2.5865 no . .
C3 H8C 3.2391 no . .
C4 H8A 3.4601 no . .
C4 H8B 2.7890 no . .
C4 H9C 2.8624 no . .
C5 H1 3.24(6) no . .
C5 H3A 3.3216 no . .
C5 H3B 2.5824 no . .
C5 H6A 2.5595 no . .
C5 H6B 2.5111 no . .
C5 H9A 2.6273 no . .
C5 H9B 3.2494 no . .
C5 H9C 2.5666 no . .
C6 H1 2.76(7) no . .
C6 H5A 2.3884 no . .
C6 H5B 2.6976 no . .
C6 H9A 2.5445 no . .
C6 H9B 2.6727 no . .
C6 H9C 3.2534 no . .
C6 H18B 3.1334 no . .
C7 H1 3.19(7) no . .
C7 H9A 3.2040 no . .
C7 H9B 2.7151 no . .
C7 H18B 3.3752 no . .
C7 H19A 3.3166 no . .
C7 H19C 3.1314 no . .
C8 H1B 2.7508 no . .
C8 H2A 3.2434 no . .
C8 H2B 2.5282 no . .
C8 H3A 2.4565 no . .
C8 H3B 3.2198 no . .
C8 H4A 2.7548 no . .
C9 H4A 2.8680 no . .
C9 H5A 3.2168 no . .
C9 H5B 2.4472 no . .
C9 H6A 2.5713 no . .
C9 H6B 3.2577 no . .
C9 H7A 2.7510 no . .
C10 H8C 3.5426 no . .
C10 H9B 3.0238 no . .
C10 H9C 3.5005 no . .
C11 H2A 3.4266 no . .
C11 H18A 3.0371 no . .
C11 H18B 3.2381 no . .
C11 H18C 2.5697 no . .
C11 H22A 2.8201 no . .
C11 H22B 2.7210 no . .
C11 H22C 3.3119 no . .
C12 H6B 3.2813 no . .
C12 H17A 2.7519 no . .
C12 H17B 3.3270 no . .
C12 H17C 2.7860 no . .
C12 H19A 2.5815 no . .
C12 H19B 3.1028 no . .
C12 H19C 3.1935 no . .
C13 H7B 3.3846 no . .
C13 H18A 2.8999 no . .
C13 H18B 2.7108 no . .
C13 H18C 3.3172 no . .
C13 H20A 3.2589 no . .
C13 H20B 2.9902 no . .
C13 H20C 2.5879 no . .
C14 H19A 3.3025 no . .
C14 H19B 2.7769 no . .
C14 H19C 2.6920 no . .
C14 H21A 2.5862 no . .
C14 H21B 3.1042 no . .
C14 H21C 3.1987 no . .
C15 H20A 2.6727 no . .
C15 H20B 2.9326 no . .
C15 H20C 3.2971 no . .
C15 H22A 3.1129 no . .
C15 H22B 3.2267 no . .
C15 H22C 2.5919 no . .
C16 H1A 3.4168 no . .
C16 H2A 3.4492 no . .
C16 H17A 3.1621 no . .
C16 H17B 2.5588 no . .
C16 H17C 3.1152 no . .
C16 H21A 3.3317 no . .
C16 H21B 2.8402 no . .
C16 H21C 2.7127 no . .
C17 H1 3.27(7) no . .
C17 H2A 3.2744 no . .
C17 H18A 3.3418 no . .
C17 H18C 2.4285 no . .
C17 H22A 2.9586 no . .
C17 H22B 2.7601 no . .
C18 H1 3.45(6) no . .
C18 H6B 2.9309 no . .
C18 H17A 2.7887 no . .
C18 H17C 2.8566 no . .
C18 H19A 2.5179 no . .
C18 H19B 3.5389 no . .
C19 H7B 2.8188 no . .
C19 H18A 3.1484 no . .
C19 H18B 2.7460 no . .
C19 H20B 3.2217 no . .
C19 H20C 2.4188 no . .
C20 H19B 2.8577 no . .
C20 H19C 2.6812 no . .
C20 H21A 2.5070 no . .
C20 H21B 3.5219 no . .
C21 H20A 2.6858 no . .
C21 H20B 3.1893 no . .
C21 H22A 3.4954 no . .
C21 H22C 2.4344 no . .
C22 H1A 2.8339 no . .
C22 H2A 3.3211 no . .
C22 H17B 2.4231 no . .
C22 H17C 3.5256 no . .
C22 H21B 2.9537 no . .
C22 H21C 2.7631 no . .
H1A H2A 2.2767 no . .
H1A H2B 2.3533 no . .
H1A H8C 3.5821 no . .
H1A H21C 3.0612 no . .
H1A H22B 2.3325 no . .
H1A H22C 2.6267 no . .
H1B H2A 2.8076 no . .
H1B H2B 2.2767 no . .
H1B H8A 2.9557 no . .
H1B H8C 2.2129 no . .
H1 H2A 2.3634 no . .
H1 H3B 2.8307 no . .
H1 H5A 2.9380 no . .
H1 H6B 2.2743 no . .
H1 H17A 2.8740 no . .
H1 H18B 3.4528 no . .
H1 H18C 3.3443 no . .
H2A H3A 2.9118 no . .
H2A H3B 2.1747 no . .
H2A H8A 3.4081 no . .
H2A H8C 3.5257 no . .
H2A H17A 2.9921 no . .
H2A H17B 2.9975 no . .
H2A H22B 2.5337 no . .
H2B H3A 2.5049 no . .
H2B H3B 2.6983 no . .
H2B H8A 2.3017 no . .
H2B H8B 3.4076 no . .
H2B H8C 2.8185 no . .
H2B H22B 3.3853 no . .
H3A H4A 2.4619 no . .
H3A H4B 2.2216 no . .
H3A H5A 3.4024 no . .
H3A H8A 2.2601 no . .
H3A H8B 2.6727 no . .
H3A H8C 3.3631 no . .
H3B H4A 2.8092 no . .
H3B H4B 2.4593 no . .
H3B H5A 2.2903 no . .
H3B H5B 3.4119 no . .
H3B H8A 3.3616 no . .
H3B H8B 3.5128 no . .
H3B H17A 3.2453 no . .
H4A H5A 2.8189 no . .
H4A H5B 2.4424 no . .
H4A H8A 3.2164 no . .
H4A H8B 2.1784 no . .
H4A H8C 3.5310 no . .
H4A H9A 3.3902 no . .
H4A H9C 2.2950 no . .
H4B H5A 2.4382 no . .
H4B H5B 2.2408 no . .
H4B H8B 3.3963 no . .
H4B H9C 3.4815 no . .
H5A H6A 2.5870 no . .
H5A H6B 2.1435 no . .
H5A H9A 3.3678 no . .
H5A H9C 3.4951 no . .
H5B H6A 2.5213 no . .
H5B H6B 2.9788 no . .
H5B H9A 2.3094 no . .
H5B H9B 3.3710 no . .
H5B H9C 2.5866 no . .
H6A H7A 2.2782 no . .
H6A H7B 2.3662 no . .
H6A H9A 2.3149 no . .
H6A H9B 2.9314 no . .
H6A H9C 3.4203 no . .
H6A H18B 3.3778 no . .
H6B H7A 2.8115 no . .
H6B H7B 2.2772 no . .
H6B H9A 3.4151 no . .
H6B H9B 3.5625 no . .
H6B H18B 2.3652 no . .
H6B H18C 2.9027 no . .
H6B H19A 3.5553 no . .
H7A H9A 2.8464 no . .
H7A H9B 2.2865 no . .
H7B H18B 2.8439 no . .
H7B H19A 2.4689 no . .
H7B H19C 2.4618 no . .
H8B H9C 3.4930 no . .
H9B H10 3.3443 no . .
H17A H18A 3.3897 no . .
H17A H18B 3.4322 no . .
H17A H18C 2.0985 no . .
H17A H22B 3.2559 no . .
H17B H18C 3.3739 no . .
H17B H22A 2.3802 no . .
H17B H22B 2.0951 no . .
H17B H22C 3.3688 no . .
H17C H18A 3.0251 no . .
H17C H18C 2.3798 no . .
H17C H22A 3.3201 no . .
H17C H22B 3.4943 no . .
H18A H19A 2.6450 no . .
H18A H19B 3.4446 no . .
H18B H19A 2.0609 no . .
H18B H19B 3.4089 no . .
H18B H19C 3.3291 no . .
H18C H19A 3.4329 no . .
H19A H20C 3.3713 no . .
H19B H20A 3.5513 no . .
H19B H20B 3.4049 no . .
H19B H20C 2.1898 no . .
H19C H20B 2.7725 no . .
H19C H20C 2.2494 no . .
H20A H21A 2.0864 no . .
H20A H21B 3.0342 no . .
H20A H21C 3.5140 no . .
H20B H21A 2.5819 no . .
H20C H21A 3.4342 no . .
H21A H22C 3.3784 no . .
H21B H22A 3.2702 no . .
H21B H22C 2.3876 no . .
H21C H22A 3.4703 no . .
H21C H22B 3.2965 no . .
H21C H22C 2.0946 no . .
S1 H7B 3.2718 no . 4_555
S1 H18B 3.1936 no . 4_555
S1 H19A 3.2119 no . 4_555
S2 H17B 3.0114 no . 1_545
S2 H22B 3.4860 no . 1_545
O1 H6A 3.2027 no . 4_555
O2 H2B 2.4799 no . 1_545
O2 H5A 2.6398 no . 4_555
O2 H5B 3.2298 no . 4_555
O2 H6A 3.4745 no . 4_555
O2 H6B 3.3479 no . 4_555
O2 H8A 3.2990 no . 1_545
O2 H18C 3.5024 no . 4_555
O3 H1A 3.5927 no . 4_564
O3 H1B 2.5711 no . 4_564
O3 H2B 3.1455 no . 4_564
O3 H3B 2.5090 no . .
O3 H5A 2.7599 no . .
O3 H7A 2.6738 no . 1_565
O3 H8A 2.9378 no . 4_564
O3 H8C 3.0438 no . 4_564
O3 H9A 3.3116 no . 1_565
O3 H9B 3.3916 no . 1_565
O3 H17A 2.5857 no . .
O3 H18C 3.4721 no . .
O4 H4A 2.7340 no . 3_666
O4 H4B 3.5793 no . .
O4 H4B 3.3109 no . 3_666
O4 H5B 3.4402 no . .
O4 H8A 2.9950 no . 4_564
O4 H8B 3.1619 no . 3_666
O5 H3A 3.3825 no . 3_666
O5 H4A 3.3206 no . 4_554
O5 H5B 3.1826 no . .
O5 H8A 3.4663 no . 3_666
O5 H8B 2.5399 no . 4_554
O5 H8C 3.4839 no . 4_554
O5 H9C 3.2455 no . 4_554
O6 H3A 3.5064 no . .
O6 H3B 3.5249 no . .
O6 H4A 3.4512 no . 3_666
O6 H4B 2.8754 no . .
O6 H8A 3.0785 no . 4_564
O6 H9A 2.8196 no . 1_565
O6 H9C 3.1043 no . 3_666
O7 H3A 2.9700 no . .
O7 H4B 3.3995 no . .
O7 H5B 3.1652 no . 3_666
O7 H8B 3.2570 no . 2_656
O7 H9A 3.3236 no . 1_565
O7 H9A 2.9428 no . 3_666
O7 H9B 3.5016 no . 1_565
O7 H9C 3.0017 no . 1_565
C1 H7B 3.2651 no . 4_555
C1 H17C 3.4385 no . 4_565
C6 H1B 3.4849 no . 4_554
C6 H8C 3.2743 no . 4_554
C7 H1B 3.0607 no . 4_554
C7 H17A 3.3898 no . 1_545
C7 H17B 2.9290 no . 1_545
C7 H17C 3.4678 no . 1_545
C8 H6A 3.2736 no . 4_555
C10 H2B 2.9513 no . 1_545
C10 H5A 3.2934 no . 4_555
C10 H6A 3.1419 no . 4_555
C10 H6B 3.2476 no . 4_555
C10 H18B 3.3762 no . 4_555
C10 H18C 3.4379 no . 4_555
C11 H20A 3.1797 no . 3_566
C11 H20C 3.4037 no . 3_566
C12 H20A 3.3486 no . 3_566
C12 H21B 3.4911 no . 3_566
C13 H21B 3.4578 no . 3_566
C15 H19B 3.4190 no . 3_566
C16 H19B 3.1987 no . 3_566
C16 H20C 3.4442 no . 3_566
C17 H1A 3.5198 no . 4_564
C17 H1B 3.5347 no . 4_564
C17 H7A 2.9885 no . 1_565
C17 H7B 3.1925 no . 1_565
C17 H19C 3.5056 no . 1_565
C17 H20A 3.2929 no . 3_566
C17 H20C 3.5296 no . 3_566
C18 H10 3.0861 no . 4_554
C18 H21B 3.3248 no . 3_566
C19 H21A 3.5772 no . 4_554
C19 H21B 3.2762 no . 3_566
C19 H21C 3.4077 no . 4_554
C19 H22A 3.3505 no . 3_566
C20 H17C 3.2904 no . 3_566
C20 H21B 3.5076 no . 2_546
C20 H21C 3.5375 no . 2_546
C20 H22A 3.4934 no . 1_545
C21 H18A 3.2036 no . 3_566
C21 H19A 3.5460 no . 4_555
C21 H19B 3.5149 no . 3_566
C21 H19B 3.5307 no . 4_555
C21 H20A 3.5686 no . 2_556
C21 H20B 3.4069 no . 2_556
C21 H22C 3.5845 no . 2_546
C22 H18A 3.4834 no . 4_565
C22 H19B 2.9757 no . 3_566
C22 H20B 3.5919 no . 1_565
C22 H21A 3.4564 no . 2_556
H1A O3 3.5927 no . 4_565
H1A C17 3.5198 no . 4_565
H1A H7B 3.5071 no . 4_555
H1A H17A 3.2987 no . 4_565
H1A H17C 2.8600 no . 4_565
H1A H18A 3.4890 no . 4_565
H1A H18C 2.9124 no . 4_565
H1B O3 2.5711 no . 4_565
H1B C6 3.4849 no . 4_555
H1B C7 3.0607 no . 4_555
H1B C17 3.5347 no . 4_565
H1B H6A 2.9409 no . 4_555
H1B H7A 2.7594 no . 4_555
H1B H7B 2.6428 no . 4_555
H1B H17A 3.1026 no . 4_565
H1B H17C 3.1581 no . 4_565
H1B H18C 3.5505 no . 4_565
H2B O2 2.4799 no . 1_565
H2B O3 3.1455 no . 4_565
H2B C10 2.9513 no . 1_565
H2B H10 2.9288 no . 1_565
H3A O5 3.3825 no . 3_666
H3A O6 3.5064 no . .
H3A O7 2.9700 no . .
H3A H9B 3.4281 no . 1_565
H3B O3 2.5090 no . .
H3B O6 3.5249 no . .
H3B H9B 3.4580 no . 1_565
H4A O4 2.7340 no . 3_666
H4A O5 3.3206 no . 4_555
H4A O6 3.4512 no . 3_666
H4B O4 3.5793 no . .
H4B O4 3.3109 no . 3_666
H4B O6 2.8754 no . .
H4B O7 3.3995 no . .
H4B H4B 2.9566 no . 3_666
H4B H5B 3.5431 no . 3_666
H5A O2 2.6398 no . 4_554
H5A O3 2.7599 no . .
H5A C10 3.2934 no . 4_554
H5B O2 3.2298 no . 4_554
H5B O4 3.4402 no . .
H5B O5 3.1826 no . .
H5B O7 3.1652 no . 3_666
H5B H4B 3.5431 no . 3_666
H6A O1 3.2027 no . 4_554
H6A O2 3.4745 no . 4_554
H6A C8 3.2736 no . 4_554
H6A C10 3.1419 no . 4_554
H6A H1B 2.9409 no . 4_554
H6A H8B 3.5490 no . 4_554
H6A H8C 2.3371 no . 4_554
H6A H10 3.3423 no . 4_554
H6B O2 3.3479 no . 4_554
H6B C10 3.2476 no . 4_554
H6B H10 3.1602 no . 4_554
H7A O3 2.6738 no . 1_545
H7A C17 2.9885 no . 1_545
H7A H1B 2.7594 no . 4_554
H7A H8C 3.5011 no . 4_554
H7A H17A 2.7137 no . 1_545
H7A H17B 2.5943 no . 1_545
H7A H17C 3.1917 no . 1_545
H7B S1 3.2718 no . 4_554
H7B C1 3.2651 no . 4_554
H7B C17 3.1925 no . 1_545
H7B H1A 3.5071 no . 4_554
H7B H1B 2.6428 no . 4_554
H7B H17A 3.2772 no . 1_545
H7B H17B 2.8229 no . 1_545
H7B H17C 2.9591 no . 1_545
H8A O2 3.2990 no . 1_565
H8A O3 2.9378 no . 4_565
H8A O4 2.9950 no . 4_565
H8A O5 3.4663 no . 3_666
H8A O6 3.0785 no . 4_565
H8B O4 3.1619 no . 3_666
H8B O5 2.5399 no . 4_555
H8B O7 3.2570 no . 2_646
H8B H6A 3.5490 no . 4_555
H8C O3 3.0438 no . 4_565
H8C O5 3.4839 no . 4_555
H8C C6 3.2743 no . 4_555
H8C H6A 2.3371 no . 4_555
H8C H7A 3.5011 no . 4_555
H8C H9A 3.1502 no . 4_555
H9A O3 3.3116 no . 1_545
H9A O6 2.8196 no . 1_545
H9A O7 3.3236 no . 1_545
H9A O7 2.9428 no . 3_666
H9A H8C 3.1502 no . 4_554
H9B O3 3.3916 no . 1_545
H9B O7 3.5016 no . 1_545
H9B H3A 3.4281 no . 1_545
H9B H3B 3.4580 no . 1_545
H9C O5 3.2455 no . 4_555
H9C O6 3.1043 no . 3_666
H9C O7 3.0017 no . 1_545
H10 C18 3.0861 no . 4_555
H10 H2B 2.9288 no . 1_545
H10 H6A 3.3423 no . 4_555
H10 H6B 3.1602 no . 4_555
H10 H18A 3.3582 no . 4_555
H10 H18B 2.6631 no . 4_555
H10 H18C 2.7791 no . 4_555
H17A O3 2.5857 no . .
H17A C7 3.3898 no . 1_565
H17A H1A 3.2987 no . 4_564
H17A H1B 3.1026 no . 4_564
H17A H7A 2.7137 no . 1_565
H17A H7B 3.2772 no . 1_565
H17B S2 3.0114 no . 1_565
H17B C7 2.9290 no . 1_565
H17B H7A 2.5943 no . 1_565
H17B H7B 2.8229 no . 1_565
H17B H19C 3.0712 no . 1_565
H17B H20C 3.5687 no . 3_566
H17C C1 3.4385 no . 4_564
H17C C7 3.4678 no . 1_565
H17C C20 3.2904 no . 3_566
H17C H1A 2.8600 no . 4_564
H17C H1B 3.1581 no . 4_564
H17C H7A 3.1917 no . 1_565
H17C H7B 2.9591 no . 1_565
H17C H19C 3.0388 no . 1_565
H17C H20A 2.6285 no . 3_566
H17C H20C 3.0884 no . 3_566
H18A C21 3.2036 no . 3_566
H18A C22 3.4834 no . 4_564
H18A H1A 3.4890 no . 4_564
H18A H10 3.3582 no . 4_554
H18A H20A 3.1428 no . 3_566
H18A H21A 3.0688 no . 3_566
H18A H21B 2.5448 no . 3_566
H18A H22A 3.5684 no . 4_564
H18A H22B 3.2812 no . 4_564
H18A H22C 3.0526 no . 4_564
H18B S1 3.1936 no . 4_554
H18B C10 3.3762 no . 4_554
H18B H10 2.6631 no . 4_554
H18C O2 3.5024 no . 4_554
H18C O3 3.4721 no . .
H18C C10 3.4379 no . 4_554
H18C H1A 2.9124 no . 4_564
H18C H1B 3.5505 no . 4_564
H18C H10 2.7791 no . 4_554
H19A S1 3.2119 no . 4_554
H19A C21 3.5460 no . 4_554
H19A H21A 3.2225 no . 4_554
H19A H21B 3.1785 no . 3_566
H19A H21C 2.9736 no . 4_554
H19B C15 3.4190 no . 3_566
H19B C16 3.1987 no . 3_566
H19B C21 3.5149 no . 3_566
H19B C21 3.5307 no . 4_554
H19B C22 2.9757 no . 3_566
H19B H20B 3.3991 no . 3_556
H19B H20C 3.2808 no . 3_556
H19B H21A 3.0532 no . 4_554
H19B H21B 2.8092 no . 3_566
H19B H21C 3.1702 no . 4_554
H19B H22A 2.4006 no . 3_566
H19B H22C 3.0328 no . 3_566
H19C C17 3.5056 no . 1_545
H19C H17B 3.0712 no . 1_545
H19C H17C 3.0388 no . 1_545
H19C H20C 3.0392 no . 3_556
H19C H21C 3.5505 no . 4_554
H19C H22A 3.4508 no . 1_545
H20A C11 3.1797 no . 3_566
H20A C12 3.3486 no . 3_566
H20A C17 3.2929 no . 3_566
H20A C21 3.5686 no . 2_546
H20A H17C 2.6285 no . 3_566
H20A H18A 3.1428 no . 3_566
H20A H21B 3.2190 no . 2_546
H20A H21C 3.0445 no . 2_546
H20A H22C 3.1368 no . 2_546
H20B C21 3.4069 no . 2_546
H20B C22 3.5919 no . 1_545
H20B H19B 3.3991 no . 3_556
H20B H21A 3.5760 no . 2_546
H20B H21B 2.9046 no . 2_546
H20B H21C 3.2232 no . 2_546
H20B H22A 2.7439 no . 1_545
H20C C11 3.4037 no . 3_566
H20C C16 3.4442 no . 3_566
H20C C17 3.5296 no . 3_566
H20C H17B 3.5687 no . 3_566
H20C H17C 3.0884 no . 3_566
H20C H19B 3.2808 no . 3_556
H20C H19C 3.0392 no . 3_556
H20C H20C 2.9471 no . 3_556
H20C H22A 3.3934 no . 1_545
H20C H22A 2.9147 no . 3_566
H21A C19 3.5772 no . 4_555
H21A C22 3.4564 no . 2_546
H21A H18A 3.0688 no . 3_566
H21A H19A 3.2225 no . 4_555
H21A H19B 3.0532 no . 4_555
H21A H20B 3.5760 no . 2_556
H21A H21B 3.0653 no . 2_546
H21A H22A 3.2579 no . 2_546
H21A H22C 2.7814 no . 2_546
H21B C12 3.4911 no . 3_566
H21B C13 3.4578 no . 3_566
H21B C18 3.3248 no . 3_566
H21B C19 3.2762 no . 3_566
H21B C20 3.5076 no . 2_556
H21B H18A 2.5448 no . 3_566
H21B H19A 3.1785 no . 3_566
H21B H19B 2.8092 no . 3_566
H21B H20A 3.2190 no . 2_556
H21B H20B 2.9046 no . 2_556
H21B H21A 3.0653 no . 2_556
H21B H22C 3.5938 no . 2_546
H21C C19 3.4077 no . 4_555
H21C C20 3.5375 no . 2_556
H21C H19A 2.9736 no . 4_555
H21C H19B 3.1702 no . 4_555
H21C H19C 3.5505 no . 4_555
H21C H20A 3.0445 no . 2_556
H21C H20B 3.2232 no . 2_556
H22A C19 3.3505 no . 3_566
H22A C20 3.4934 no . 1_565
H22A H18A 3.5684 no . 4_565
H22A H19B 2.4006 no . 3_566
H22A H19C 3.4508 no . 1_565
H22A H20B 2.7439 no . 1_565
H22A H20C 3.3934 no . 1_565
H22A H20C 2.9147 no . 3_566
H22A H21A 3.2579 no . 2_556
H22B S2 3.4860 no . 1_565
H22B H18A 3.2812 no . 4_565
H22C C21 3.5845 no . 2_556
H22C H18A 3.0526 no . 4_565
H22C H19B 3.0328 no . 3_566
H22C H20A 3.1368 no . 2_556
H22C H21A 2.7814 no . 2_556
H22C H21B 3.5938 no . 2_556

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.



#==============================================================================
#     End of CIF
#==============================================================================
_database_code_depnum_ccdc_archive 'CCDC 1016741'
