# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_r6118
_database_code_depnum_ccdc_archive 'CCDC 2002329'
loop_
_audit_author_name
_audit_author_address
'Nigam P. Rath'
;University of Missouri
United States of America
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2021-08-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C16 H26 I2 N3 P Ru, H2 O'
_chemical_formula_sum            'C16 H28 I2 N3 O P Ru'
_chemical_formula_weight         664.25

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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. 
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2166(6)
_cell_length_b                   13.8579(14)
_cell_length_c                   21.181(2)
_cell_angle_alpha                79.132(6)
_cell_angle_beta                 84.396(5)
_cell_angle_gamma                86.572(5)
_cell_volume                     2068.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6686
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      27.60

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.042
_exptl_absorpt_coefficient_mu    3.829
_shelx_estimated_absorpt_T_min   0.343
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3254
_exptl_absorpt_correction_T_max  0.3782
_exptl_absorpt_process_details   'SADABS V2016/2 (Bruker AXS Inc.)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 8
_diffrn_reflns_number            22382
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.498
_diffrn_reflns_theta_max         27.614
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9536
_reflns_number_gt                7561
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          
; 
  
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
  
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0220P)²+0.2242P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9536
_refine_ls_number_parameters     451
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0578
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
I1 I 1.04633(3) 0.74113(2) 0.86175(2) 0.02587(8) Uani 1 1 d . . . . .
I2 I 1.06762(3) 1.01885(2) 0.83004(2) 0.02125(7) Uani 1 1 d . . . . .
Ru1 Ru 0.79971(4) 0.88971(3) 0.88033(2) 0.01478(8) Uani 1 1 d . . . . .
P1 P 0.73461(12) 0.89830(8) 0.77590(5) 0.0138(2) Uani 1 1 d . . . . .
N1 N 0.5378(4) 0.8212(3) 0.69333(17) 0.0191(8) Uani 1 1 d . . . . .
N2 N 0.8327(4) 0.8965(3) 0.64770(16) 0.0175(8) Uani 1 1 d . . . . .
N3 N 0.5585(4) 1.0009(3) 0.67363(16) 0.0166(8) Uani 1 1 d . . . . .
C1 C 0.6284(5) 0.7902(3) 0.9547(2) 0.0211(10) Uani 1 1 d . . . . .
C2 C 0.5114(5) 0.8564(3) 0.9166(2) 0.0169(9) Uani 1 1 d . . . . .
H2 H 0.417146 0.831906 0.896298 0.020 Uiso 1 1 calc R U . . .
C3 C 0.5317(5) 0.9595(3) 0.9081(2) 0.0200(10) Uani 1 1 d . . . . .
H3 H 0.451035 1.003039 0.881977 0.024 Uiso 1 1 calc R U . . .
C4 C 0.6685(5) 0.9979(3) 0.9374(2) 0.0210(10) Uani 1 1 d . . . . .
C5 C 0.7809(6) 0.9308(4) 0.9788(2) 0.0262(11) Uani 1 1 d . . . . .
H5 H 0.869465 0.955265 1.001468 0.031 Uiso 1 1 calc R U . . .
C6 C 0.7625(5) 0.8306(4) 0.9862(2) 0.0281(11) Uani 1 1 d . . . . .
H6 H 0.841654 0.787434 1.013024 0.034 Uiso 1 1 calc R U . . .
C7 C 0.6035(6) 0.6798(4) 0.9679(2) 0.0307(12) Uani 1 1 d . . . . .
H7 H 0.723516 0.646668 0.981886 0.037 Uiso 1 1 calc R U . . .
C8 C 0.4544(8) 0.6584(4) 1.0255(3) 0.0560(18) Uani 1 1 d . . . . .
H8A H 0.491975 0.684776 1.061847 0.084 Uiso 1 1 calc R U . . .
H8B H 0.441700 0.587187 1.038198 0.084 Uiso 1 1 calc R U . . .
H8C H 0.334716 0.689624 1.012914 0.084 Uiso 1 1 calc R U . . .
C9 C 0.5544(6) 0.6381(4) 0.9119(3) 0.0368(13) Uani 1 1 d . . . . .
H9A H 0.440592 0.671845 0.895656 0.055 Uiso 1 1 calc R U . . .
H9B H 0.533631 0.567712 0.925785 0.055 Uiso 1 1 calc R U . . .
H9C H 0.656610 0.647308 0.877619 0.055 Uiso 1 1 calc R U . . .
C10 C 0.6910(6) 1.1065(4) 0.9273(2) 0.0324(12) Uani 1 1 d . . . . .
H10A H 0.823061 1.119607 0.926987 0.049 Uiso 1 1 calc R U . . .
H10B H 0.619325 1.133200 0.962269 0.049 Uiso 1 1 calc R U . . .
H10C H 0.645455 1.137743 0.885878 0.049 Uiso 1 1 calc R U . . .
C11 C 0.5838(5) 0.8050(3) 0.7605(2) 0.0213(10) Uani 1 1 d . . . . .
H11A H 0.646981 0.739363 0.771321 0.026 Uiso 1 1 calc R U . . .
H11B H 0.467050 0.805388 0.789218 0.026 Uiso 1 1 calc R U . . .
C12 C 0.7067(5) 0.8160(3) 0.6499(2) 0.0219(10) Uani 1 1 d . . . . .
H12A H 0.670802 0.817125 0.605842 0.026 Uiso 1 1 calc R U . . .
H12B H 0.774831 0.752555 0.663765 0.026 Uiso 1 1 calc R U . . .
C13 C 0.7264(5) 0.9907(3) 0.6310(2) 0.0181(9) Uani 1 1 d . . . . .
H13A H 0.808332 1.045102 0.632011 0.022 Uiso 1 1 calc R U . . .
H13B H 0.691219 0.997456 0.586340 0.022 Uiso 1 1 calc R U . . .
C14 C 0.6051(5) 1.0089(3) 0.7380(2) 0.0166(9) Uani 1 1 d . . . . .
H14A H 0.488957 1.018793 0.765472 0.020 Uiso 1 1 calc R U . . .
H14B H 0.681226 1.067028 0.734833 0.020 Uiso 1 1 calc R U . . .
C15 C 0.9144(5) 0.8908(3) 0.7094(2) 0.0182(9) Uani 1 1 d . . . . .
H15A H 0.999963 0.945297 0.705483 0.022 Uiso 1 1 calc R U . . .
H15B H 0.988198 0.828076 0.719124 0.022 Uiso 1 1 calc R U . . .
C16 C 0.4436(5) 0.9162(3) 0.6759(2) 0.0200(10) Uani 1 1 d . . . . .
H16A H 0.334102 0.920774 0.707440 0.024 Uiso 1 1 calc R U . . .
H16B H 0.396788 0.920454 0.633055 0.024 Uiso 1 1 calc R U . . .
I1A I 0.49452(3) 0.69478(2) 0.23733(2) 0.02255(7) Uani 1 1 d . . . . .
I2A I 0.42196(3) 0.49687(2) 0.38885(2) 0.02107(7) Uani 1 1 d . . . . .
Ru1A Ru 0.70798(4) 0.54302(2) 0.29776(2) 0.01162(7) Uani 1 1 d . . . . .
P1A P 0.78477(12) 0.65072(8) 0.36057(5) 0.0114(2) Uani 1 1 d . . . . .
N1A N 1.0005(4) 0.8027(2) 0.37062(17) 0.0165(8) Uani 1 1 d . . . . .
N2A N 0.9534(4) 0.6741(3) 0.46727(16) 0.0161(7) Uani 1 1 d . . . . .
N3A N 0.6974(4) 0.7932(2) 0.43512(17) 0.0151(7) Uani 1 1 d . . . . .
C1A C 0.8705(5) 0.5318(3) 0.2042(2) 0.0155(9) Uani 1 1 d . . . . .
C2A C 0.9921(5) 0.5244(3) 0.2525(2) 0.0155(9) Uani 1 1 d . . . . .
H2A H 1.092811 0.567261 0.246675 0.019 Uiso 1 1 calc R U . . .
C3A C 0.9673(5) 0.4542(3) 0.3099(2) 0.0166(9) Uani 1 1 d . . . . .
H3A H 1.051514 0.451153 0.342025 0.020 Uiso 1 1 calc R U . . .
C4A C 0.8228(5) 0.3892(3) 0.3207(2) 0.0162(9) Uani 1 1 d . . . . .
C5A C 0.7004(5) 0.3952(3) 0.2713(2) 0.0173(9) Uani 1 1 d . . . . .
H5A H 0.601194 0.351419 0.277093 0.021 Uiso 1 1 calc R U . . .
C6A C 0.7238(5) 0.4642(3) 0.2150(2) 0.0165(9) Uani 1 1 d . . . . .
H6A H 0.640313 0.466556 0.182680 0.020 Uiso 1 1 calc R U . . .
C7A C 0.8951(5) 0.6032(3) 0.1407(2) 0.0207(10) Uani 1 1 d . . . . .
H7A H 0.768081 0.627523 0.128263 0.025 Uiso 1 1 calc R U . . .
C8A C 0.9848(7) 0.5486(4) 0.0891(2) 0.0317(11) Uani 1 1 d . . . . .
H8AA H 1.107765 0.521327 0.100870 0.048 Uiso 1 1 calc R U . . .
H8AB H 0.998373 0.594045 0.047619 0.048 Uiso 1 1 calc R U . . .
H8AC H 0.906005 0.494993 0.085457 0.048 Uiso 1 1 calc R U . . .
C9A C 1.0033(6) 0.6921(3) 0.1441(2) 0.0293(11) Uani 1 1 d . . . . .
H9AA H 0.941368 0.726264 0.177363 0.044 Uiso 1 1 calc R U . . .
H9AB H 1.008448 0.736753 0.102195 0.044 Uiso 1 1 calc R U . . .
H9AC H 1.130189 0.670814 0.154833 0.044 Uiso 1 1 calc R U . . .
C10A C 0.7978(6) 0.3144(3) 0.3810(2) 0.0244(10) Uani 1 1 d . . . . .
H10D H 0.848068 0.338221 0.416266 0.037 Uiso 1 1 calc R U . . .
H10E H 0.863952 0.252695 0.374472 0.037 Uiso 1 1 calc R U . . .
H10F H 0.664770 0.302966 0.391882 0.037 Uiso 1 1 calc R U . . .
C11A C 0.9550(5) 0.7437(3) 0.3240(2) 0.0172(9) Uani 1 1 d . . . . .
H11C H 1.070299 0.710458 0.307805 0.021 Uiso 1 1 calc R U . . .
H11D H 0.903239 0.787557 0.286768 0.021 Uiso 1 1 calc R U . . .
C12A C 1.0830(5) 0.7410(3) 0.4253(2) 0.0204(10) Uani 1 1 d . . . . .
H12C H 1.132805 0.783949 0.451497 0.024 Uiso 1 1 calc R U . . .
H12D H 1.189256 0.701484 0.408768 0.024 Uiso 1 1 calc R U . . .
C13A C 0.7930(5) 0.7320(3) 0.4879(2) 0.0194(9) Uani 1 1 d . . . . .
H13C H 0.833766 0.775420 0.515591 0.023 Uiso 1 1 calc R U . . .
H13D H 0.702569 0.686972 0.514644 0.023 Uiso 1 1 calc R U . . .
C14A C 0.6104(5) 0.7317(3) 0.3973(2) 0.0159(9) Uani 1 1 d . . . . .
H14C H 0.545219 0.774706 0.362799 0.019 Uiso 1 1 calc R U . . .
H14D H 0.516609 0.690854 0.425803 0.019 Uiso 1 1 calc R U . . .
C15A C 0.8987(5) 0.5975(3) 0.4339(2) 0.0176(9) Uani 1 1 d . . . . .
H15C H 0.812355 0.553299 0.463499 0.021 Uiso 1 1 calc R U . . .
H15D H 1.010728 0.557572 0.422206 0.021 Uiso 1 1 calc R U . . .
C16A C 0.8368(5) 0.8563(3) 0.3938(2) 0.0184(9) Uani 1 1 d . . . . .
H16C H 0.776771 0.894152 0.356219 0.022 Uiso 1 1 calc R U . . .
H16D H 0.876899 0.904002 0.418616 0.022 Uiso 1 1 calc R U . . .
O1S O 0.4599(4) 0.9026(2) 0.51378(16) 0.0267(7) Uani 1 1 d D . . . .
H1SA H 0.355(2) 0.879(2) 0.517(2) 0.040 Uiso 1 1 d D U . . .
H1SB H 0.532(4) 0.878(3) 0.4864(18) 0.040 Uiso 1 1 d D U . . .
O2S O 0.0771(4) 0.9148(2) 0.53189(15) 0.0240(7) Uani 1 1 d D . . . .
H2SA H 0.111(3) 0.9728(8) 0.5309(14) 0.036 Uiso 1 1 d D U . . .
H2SB H 0.022(5) 0.896(3) 0.5691(10) 0.036 Uiso 1 1 d D U . . .


_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
I1 Ru1 2.7004(5) . ?
I2 Ru1 2.7144(5) . ?
Ru1 C2 2.192(4) . ?
Ru1 C3 2.189(4) . ?
Ru1 C4 2.213(4) . ?
Ru1 C1 2.217(4) . ?
Ru1 C6 2.232(5) . ?
Ru1 C5 2.252(5) . ?
Ru1 P1 2.2859(11) . ?
P1 C11 1.832(4) . ?
P1 C15 1.834(4) . ?
P1 C14 1.838(4) . ?
N1 C16 1.446(5) . ?
N1 C12 1.460(5) . ?
N1 C11 1.466(5) . ?
N2 C15 1.472(5) . ?
N2 C13 1.475(5) . ?
N2 C12 1.472(5) . ?
N3 C13 1.455(5) . ?
N3 C14 1.461(5) . ?
N3 C16 1.468(5) . ?
C1 C2 1.403(5) . ?
C1 C6 1.423(6) . ?
C1 C7 1.521(6) . ?
C2 C3 1.422(6) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.425(6) . ?
C4 C10 1.495(6) . ?
C5 C6 1.380(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C9 1.493(7) . ?
C7 C8 1.543(7) . ?
C7 H7 1.0000 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
I1A Ru1A 2.7234(5) . ?
I2A Ru1A 2.7031(5) . ?
Ru1A C3A 2.187(4) . ?
Ru1A C2A 2.199(4) . ?
Ru1A C6A 2.224(4) . ?
Ru1A C4A 2.224(4) . ?
Ru1A C5A 2.228(4) . ?
Ru1A C1A 2.228(4) . ?
Ru1A P1A 2.3013(11) . ?
P1A C15A 1.838(4) . ?
P1A C11A 1.843(4) . ?
P1A C14A 1.848(4) . ?
N1A C16A 1.452(5) . ?
N1A C12A 1.460(5) . ?
N1A C11A 1.467(5) . ?
N2A C13A 1.448(5) . ?
N2A C12A 1.468(5) . ?
N2A C15A 1.473(5) . ?
N3A C13A 1.472(5) . ?
N3A C16A 1.479(5) . ?
N3A C14A 1.477(5) . ?
C1A C2A 1.397(5) . ?
C1A C6A 1.429(5) . ?
C1A C7A 1.514(6) . ?
C2A C3A 1.409(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.393(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.420(5) . ?
C4A C10A 1.489(6) . ?
C5A C6A 1.384(6) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C9A 1.513(6) . ?
C7A C8A 1.518(6) . ?
C7A H7A 1.0000 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10D 0.9800 . ?
C10A H10E 0.9800 . ?
C10A H10F 0.9800 . ?
C11A H11C 0.9900 . ?
C11A H11D 0.9900 . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 0.9900 . ?
C14A H14C 0.9900 . ?
C14A H14D 0.9900 . ?
C15A H15C 0.9900 . ?
C15A H15D 0.9900 . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
O1S H1SA 0.836(10) . ?
O1S H1SB 0.852(10) . ?
O2S H2SA 0.851(10) . ?
O2S H2SB 0.850(10) . ?

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
C2 Ru1 C3 37.87(15) . . ?
C2 Ru1 C4 67.67(15) . . ?
C3 Ru1 C4 37.00(15) . . ?
C2 Ru1 C1 37.09(14) . . ?
C3 Ru1 C1 67.78(16) . . ?
C4 Ru1 C1 80.46(16) . . ?
C2 Ru1 C6 66.12(15) . . ?
C3 Ru1 C6 78.17(16) . . ?
C4 Ru1 C6 66.53(17) . . ?
C1 Ru1 C6 37.31(15) . . ?
C2 Ru1 C5 78.04(15) . . ?
C3 Ru1 C5 65.99(15) . . ?
C4 Ru1 C5 37.22(16) . . ?
C1 Ru1 C5 66.51(16) . . ?
C6 Ru1 C5 35.84(17) . . ?
C2 Ru1 P1 91.78(11) . . ?
C3 Ru1 P1 93.62(11) . . ?
C4 Ru1 P1 120.26(12) . . ?
C1 Ru1 P1 116.14(12) . . ?
C6 Ru1 P1 153.37(12) . . ?
C5 Ru1 P1 157.44(12) . . ?
C2 Ru1 I1 119.32(11) . . ?
C3 Ru1 I1 157.18(12) . . ?
C4 Ru1 I1 152.62(11) . . ?
C1 Ru1 I1 91.55(11) . . ?
C6 Ru1 I1 91.31(13) . . ?
C5 Ru1 I1 115.74(12) . . ?
P1 Ru1 I1 86.81(3) . . ?
C2 Ru1 I2 151.57(11) . . ?
C3 Ru1 I2 113.96(12) . . ?
C4 Ru1 I2 89.33(10) . . ?
C1 Ru1 I2 158.34(11) . . ?
C6 Ru1 I2 121.03(11) . . ?
C5 Ru1 I2 93.91(11) . . ?
P1 Ru1 I2 85.51(3) . . ?
I1 Ru1 I2 88.833(14) . . ?
C11 P1 C15 97.78(19) . . ?
C11 P1 C14 98.79(19) . . ?
C15 P1 C14 98.22(19) . . ?
C11 P1 Ru1 116.79(15) . . ?
C15 P1 Ru1 123.32(13) . . ?
C14 P1 Ru1 117.32(14) . . ?
C16 N1 C12 109.1(3) . . ?
C16 N1 C11 110.6(3) . . ?
C12 N1 C11 110.4(3) . . ?
C15 N2 C13 110.4(3) . . ?
C15 N2 C12 112.0(3) . . ?
C13 N2 C12 108.3(3) . . ?
C13 N3 C14 110.9(3) . . ?
C13 N3 C16 108.6(3) . . ?
C14 N3 C16 111.3(3) . . ?
C2 C1 C6 117.3(4) . . ?
C2 C1 C7 122.2(4) . . ?
C6 C1 C7 120.2(4) . . ?
C2 C1 Ru1 70.5(2) . . ?
C6 C1 Ru1 71.9(2) . . ?
C7 C1 Ru1 133.3(3) . . ?
C1 C2 C3 120.9(4) . . ?
C1 C2 Ru1 72.4(2) . . ?
C3 C2 Ru1 71.0(2) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
Ru1 C2 H2 129.6 . . ?
C4 C3 C2 121.0(4) . . ?
C4 C3 Ru1 72.4(2) . . ?
C2 C3 Ru1 71.2(2) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
Ru1 C3 H3 129.3 . . ?
C3 C4 C5 118.0(4) . . ?
C3 C4 C10 120.6(4) . . ?
C5 C4 C10 121.4(4) . . ?
C3 C4 Ru1 70.6(2) . . ?
C5 C4 Ru1 72.9(3) . . ?
C10 C4 Ru1 129.2(3) . . ?
C6 C5 C4 120.7(4) . . ?
C6 C5 Ru1 71.3(3) . . ?
C4 C5 Ru1 69.9(2) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
Ru1 C5 H5 132.2 . . ?
C5 C6 C1 121.9(4) . . ?
C5 C6 Ru1 72.9(3) . . ?
C1 C6 Ru1 70.8(2) . . ?
C5 C6 H6 119.0 . . ?
C1 C6 H6 119.0 . . ?
Ru1 C6 H6 130.0 . . ?
C9 C7 C1 115.5(4) . . ?
C9 C7 C8 111.2(4) . . ?
C1 C7 C8 106.6(4) . . ?
C9 C7 H7 107.7 . . ?
C1 C7 H7 107.7 . . ?
C8 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N1 C11 P1 112.8(3) . . ?
N1 C11 H11A 109.0 . . ?
P1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
P1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 N2 113.8(3) . . ?
N1 C12 H12A 108.8 . . ?
N2 C12 H12A 108.8 . . ?
N1 C12 H12B 108.8 . . ?
N2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
N3 C13 N2 114.3(3) . . ?
N3 C13 H13A 108.7 . . ?
N2 C13 H13A 108.7 . . ?
N3 C13 H13B 108.7 . . ?
N2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N3 C14 P1 111.6(3) . . ?
N3 C14 H14A 109.3 . . ?
P1 C14 H14A 109.3 . . ?
N3 C14 H14B 109.3 . . ?
P1 C14 H14B 109.3 . . ?
H14A C14 H14B 108.0 . . ?
N2 C15 P1 111.7(2) . . ?
N2 C15 H15A 109.3 . . ?
P1 C15 H15A 109.3 . . ?
N2 C15 H15B 109.3 . . ?
P1 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 N3 115.0(3) . . ?
N1 C16 H16A 108.5 . . ?
N3 C16 H16A 108.5 . . ?
N1 C16 H16B 108.5 . . ?
N3 C16 H16B 108.5 . . ?
H16A C16 H16B 107.5 . . ?
C3A Ru1A C2A 37.48(15) . . ?
C3A Ru1A C6A 77.95(15) . . ?
C2A Ru1A C6A 66.12(14) . . ?
C3A Ru1A C4A 36.82(14) . . ?
C2A Ru1A C4A 67.25(14) . . ?
C6A Ru1A C4A 66.48(15) . . ?
C3A Ru1A C5A 66.06(14) . . ?
C2A Ru1A C5A 78.32(14) . . ?
C6A Ru1A C5A 36.22(15) . . ?
C4A Ru1A C5A 37.21(14) . . ?
C3A Ru1A C1A 67.13(15) . . ?
C2A Ru1A C1A 36.80(14) . . ?
C6A Ru1A C1A 37.45(14) . . ?
C4A Ru1A C1A 80.00(15) . . ?
C5A Ru1A C1A 66.92(15) . . ?
C3A Ru1A P1A 93.56(11) . . ?
C2A Ru1A P1A 95.31(11) . . ?
C6A Ru1A P1A 158.82(10) . . ?
C4A Ru1A P1A 117.19(11) . . ?
C5A Ru1A P1A 154.13(11) . . ?
C1A Ru1A P1A 121.36(10) . . ?
C3A Ru1A I2A 116.95(11) . . ?
C2A Ru1A I2A 154.41(11) . . ?
C6A Ru1A I2A 115.61(10) . . ?
C4A Ru1A I2A 89.56(10) . . ?
C5A Ru1A I2A 89.78(10) . . ?
C1A Ru1A I2A 153.01(10) . . ?
P1A Ru1A I2A 85.56(3) . . ?
C3A Ru1A I1A 153.38(11) . . ?
C2A Ru1A I1A 115.98(11) . . ?
C6A Ru1A I1A 92.82(10) . . ?
C4A Ru1A I1A 156.42(10) . . ?
C5A Ru1A I1A 119.22(10) . . ?
C1A Ru1A I1A 90.30(10) . . ?
P1A Ru1A I1A 86.23(3) . . ?
I2A Ru1A I1A 89.599(14) . . ?
C15A P1A C11A 98.94(19) . . ?
C15A P1A C14A 97.64(19) . . ?
C11A P1A C14A 98.50(18) . . ?
C15A P1A Ru1A 116.88(14) . . ?
C11A P1A Ru1A 117.35(14) . . ?
C14A P1A Ru1A 122.98(12) . . ?
C16A N1A C12A 109.4(3) . . ?
C16A N1A C11A 111.4(3) . . ?
C12A N1A C11A 111.0(3) . . ?
C13A N2A C12A 108.2(3) . . ?
C13A N2A C15A 111.5(3) . . ?
C12A N2A C15A 111.2(3) . . ?
C13A N3A C16A 107.8(3) . . ?
C13A N3A C14A 111.1(3) . . ?
C16A N3A C14A 110.8(3) . . ?
C2A C1A C6A 117.2(4) . . ?
C2A C1A C7A 123.0(3) . . ?
C6A C1A C7A 119.7(3) . . ?
C2A C1A Ru1A 70.5(2) . . ?
C6A C1A Ru1A 71.1(2) . . ?
C7A C1A Ru1A 132.3(3) . . ?
C1A C2A C3A 120.9(3) . . ?
C1A C2A Ru1A 72.7(2) . . ?
C3A C2A Ru1A 70.8(2) . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
Ru1A C2A H2A 129.3 . . ?
C4A C3A C2A 121.9(4) . . ?
C4A C3A Ru1A 73.0(2) . . ?
C2A C3A Ru1A 71.7(2) . . ?
C4A C3A H3A 119.1 . . ?
C2A C3A H3A 119.1 . . ?
Ru1A C3A H3A 128.5 . . ?
C3A C4A C5A 117.6(4) . . ?
C3A C4A C10A 121.8(4) . . ?
C5A C4A C10A 120.6(4) . . ?
C3A C4A Ru1A 70.1(2) . . ?
C5A C4A Ru1A 71.5(2) . . ?
C10A C4A Ru1A 130.2(3) . . ?
C6A C5A C4A 120.8(4) . . ?
C6A C5A Ru1A 71.8(2) . . ?
C4A C5A Ru1A 71.2(2) . . ?
C6A C5A H5A 119.6 . . ?
C4A C5A H5A 119.6 . . ?
Ru1A C5A H5A 130.0 . . ?
C5A C6A C1A 121.7(4) . . ?
C5A C6A Ru1A 72.0(2) . . ?
C1A C6A Ru1A 71.4(2) . . ?
C5A C6A H6A 119.2 . . ?
C1A C6A H6A 119.2 . . ?
Ru1A C6A H6A 130.1 . . ?
C9A C7A C1A 113.7(4) . . ?
C9A C7A C8A 111.4(4) . . ?
C1A C7A C8A 109.1(4) . . ?
C9A C7A H7A 107.5 . . ?
C1A C7A H7A 107.5 . . ?
C8A C7A H7A 107.5 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4A C10A H10D 109.5 . . ?
C4A C10A H10E 109.5 . . ?
H10D C10A H10E 109.5 . . ?
C4A C10A H10F 109.5 . . ?
H10D C10A H10F 109.5 . . ?
H10E C10A H10F 109.5 . . ?
N1A C11A P1A 111.5(3) . . ?
N1A C11A H11C 109.3 . . ?
P1A C11A H11C 109.3 . . ?
N1A C11A H11D 109.3 . . ?
P1A C11A H11D 109.3 . . ?
H11C C11A H11D 108.0 . . ?
N1A C12A N2A 114.3(3) . . ?
N1A C12A H12C 108.7 . . ?
N2A C12A H12C 108.7 . . ?
N1A C12A H12D 108.7 . . ?
N2A C12A H12D 108.7 . . ?
H12C C12A H12D 107.6 . . ?
N2A C13A N3A 114.9(3) . . ?
N2A C13A H13C 108.6 . . ?
N3A C13A H13C 108.6 . . ?
N2A C13A H13D 108.6 . . ?
N3A C13A H13D 108.6 . . ?
H13C C13A H13D 107.5 . . ?
N3A C14A P1A 111.7(2) . . ?
N3A C14A H14C 109.3 . . ?
P1A C14A H14C 109.3 . . ?
N3A C14A H14D 109.3 . . ?
P1A C14A H14D 109.3 . . ?
H14C C14A H14D 107.9 . . ?
N2A C15A P1A 111.7(3) . . ?
N2A C15A H15C 109.3 . . ?
P1A C15A H15C 109.3 . . ?
N2A C15A H15D 109.3 . . ?
P1A C15A H15D 109.3 . . ?
H15C C15A H15D 107.9 . . ?
N1A C16A N3A 114.1(3) . . ?
N1A C16A H16C 108.7 . . ?
N3A C16A H16C 108.7 . . ?
N1A C16A H16D 108.7 . . ?
N3A C16A H16D 108.7 . . ?
H16C C16A H16D 107.6 . . ?
H1SA O1S H1SB 110(2) . . ?
H2SA O2S H2SB 106(2) . . ?

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
C6 C1 C2 C3 2.4(6) . . . . ?
C7 C1 C2 C3 176.5(4) . . . . ?
Ru1 C1 C2 C3 -54.0(3) . . . . ?
C6 C1 C2 Ru1 56.3(3) . . . . ?
C7 C1 C2 Ru1 -129.5(4) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
Ru1 C2 C3 C4 -54.8(3) . . . . ?
C1 C2 C3 Ru1 54.6(3) . . . . ?
C2 C3 C4 C5 -3.0(6) . . . . ?
Ru1 C3 C4 C5 -57.2(3) . . . . ?
C2 C3 C4 C10 179.0(4) . . . . ?
Ru1 C3 C4 C10 124.8(4) . . . . ?
C2 C3 C4 Ru1 54.2(3) . . . . ?
C3 C4 C5 C6 4.0(6) . . . . ?
C10 C4 C5 C6 -178.0(4) . . . . ?
Ru1 C4 C5 C6 -52.1(4) . . . . ?
C3 C4 C5 Ru1 56.1(3) . . . . ?
C10 C4 C5 Ru1 -125.9(4) . . . . ?
C4 C5 C6 C1 -1.8(7) . . . . ?
Ru1 C5 C6 C1 -53.3(4) . . . . ?
C4 C5 C6 Ru1 51.5(4) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C7 C1 C6 C5 -175.7(4) . . . . ?
Ru1 C1 C6 C5 54.2(4) . . . . ?
C2 C1 C6 Ru1 -55.6(3) . . . . ?
C7 C1 C6 Ru1 130.1(4) . . . . ?
C2 C1 C7 C9 40.0(6) . . . . ?
C6 C1 C7 C9 -146.0(4) . . . . ?
Ru1 C1 C7 C9 -52.9(5) . . . . ?
C2 C1 C7 C8 -84.1(5) . . . . ?
C6 C1 C7 C8 89.9(5) . . . . ?
Ru1 C1 C7 C8 -177.0(4) . . . . ?
C16 N1 C11 P1 -59.3(4) . . . . ?
C12 N1 C11 P1 61.7(4) . . . . ?
C15 P1 C11 N1 -51.0(3) . . . . ?
C14 P1 C11 N1 48.6(3) . . . . ?
Ru1 P1 C11 N1 175.4(2) . . . . ?
C16 N1 C12 N2 54.9(4) . . . . ?
C11 N1 C12 N2 -66.9(5) . . . . ?
C15 N2 C12 N1 67.0(4) . . . . ?
C13 N2 C12 N1 -55.0(5) . . . . ?
C14 N3 C13 N2 68.4(4) . . . . ?
C16 N3 C13 N2 -54.2(4) . . . . ?
C15 N2 C13 N3 -67.8(4) . . . . ?
C12 N2 C13 N3 55.1(4) . . . . ?
C13 N3 C14 P1 -61.5(4) . . . . ?
C16 N3 C14 P1 59.6(4) . . . . ?
C11 P1 C14 N3 -48.5(3) . . . . ?
C15 P1 C14 N3 50.8(3) . . . . ?
Ru1 P1 C14 N3 -174.9(2) . . . . ?
C13 N2 C15 P1 60.6(4) . . . . ?
C12 N2 C15 P1 -60.1(4) . . . . ?
C11 P1 C15 N2 49.5(3) . . . . ?
C14 P1 C15 N2 -50.6(3) . . . . ?
Ru1 P1 C15 N2 178.9(2) . . . . ?
C12 N1 C16 N3 -54.4(5) . . . . ?
C11 N1 C16 N3 67.2(4) . . . . ?
C13 N3 C16 N1 54.1(5) . . . . ?
C14 N3 C16 N1 -68.3(4) . . . . ?
C6A C1A C2A C3A -1.3(6) . . . . ?
C7A C1A C2A C3A -177.6(4) . . . . ?
Ru1A C1A C2A C3A 54.1(3) . . . . ?
C6A C1A C2A Ru1A -55.4(3) . . . . ?
C7A C1A C2A Ru1A 128.4(4) . . . . ?
C1A C2A C3A C4A 0.5(6) . . . . ?
Ru1A C2A C3A C4A 55.5(3) . . . . ?
C1A C2A C3A Ru1A -55.0(3) . . . . ?
C2A C3A C4A C5A 0.5(6) . . . . ?
Ru1A C3A C4A C5A 55.4(3) . . . . ?
C2A C3A C4A C10A 179.4(4) . . . . ?
Ru1A C3A C4A C10A -125.7(4) . . . . ?
C2A C3A C4A Ru1A -54.9(3) . . . . ?
C3A C4A C5A C6A -0.6(6) . . . . ?
C10A C4A C5A C6A -179.6(4) . . . . ?
Ru1A C4A C5A C6A 54.0(4) . . . . ?
C3A C4A C5A Ru1A -54.7(3) . . . . ?
C10A C4A C5A Ru1A 126.4(4) . . . . ?
C4A C5A C6A C1A -0.2(6) . . . . ?
Ru1A C5A C6A C1A 53.6(3) . . . . ?
C4A C5A C6A Ru1A -53.8(3) . . . . ?
C2A C1A C6A C5A 1.2(6) . . . . ?
C7A C1A C6A C5A 177.6(4) . . . . ?
Ru1A C1A C6A C5A -53.8(4) . . . . ?
C2A C1A C6A Ru1A 55.0(3) . . . . ?
C7A C1A C6A Ru1A -128.6(4) . . . . ?
C2A C1A C7A C9A -24.9(6) . . . . ?
C6A C1A C7A C9A 159.0(4) . . . . ?
Ru1A C1A C7A C9A 68.1(5) . . . . ?
C2A C1A C7A C8A 100.0(5) . . . . ?
C6A C1A C7A C8A -76.1(5) . . . . ?
Ru1A C1A C7A C8A -167.0(3) . . . . ?
C16A N1A C11A P1A -61.4(4) . . . . ?
C12A N1A C11A P1A 60.9(3) . . . . ?
C15A P1A C11A N1A -49.5(3) . . . . ?
C14A P1A C11A N1A 49.7(3) . . . . ?
Ru1A P1A C11A N1A -176.1(2) . . . . ?
C16A N1A C12A N2A 54.6(4) . . . . ?
C11A N1A C12A N2A -68.7(4) . . . . ?
C13A N2A C12A N1A -54.8(4) . . . . ?
C15A N2A C12A N1A 67.9(4) . . . . ?
C12A N2A C13A N3A 55.8(4) . . . . ?
C15A N2A C13A N3A -66.8(4) . . . . ?
C16A N3A C13A N2A -55.5(4) . . . . ?
C14A N3A C13A N2A 66.2(4) . . . . ?
C13A N3A C14A P1A -60.1(4) . . . . ?
C16A N3A C14A P1A 59.7(4) . . . . ?
C15A P1A C14A N3A 50.9(3) . . . . ?
C11A P1A C14A N3A -49.4(3) . . . . ?
Ru1A P1A C14A N3A 180.0(2) . . . . ?
C13A N2A C15A P1A 61.4(4) . . . . ?
C12A N2A C15A P1A -59.5(3) . . . . ?
C11A P1A C15A N2A 48.8(3) . . . . ?
C14A P1A C15A N2A -51.1(3) . . . . ?
Ru1A P1A C15A N2A 175.7(2) . . . . ?
C12A N1A C16A N3A -54.4(4) . . . . ?
C11A N1A C16A N3A 68.7(4) . . . . ?
C13A N3A C16A N1A 54.1(4) . . . . ?
C14A N3A C16A N1A -67.7(4) . . . . ?

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
C12 H12A O1S 0.99 2.65 3.517(5) 146.5 . yes
C13 H13A N1A 0.99 2.58 3.565(5) 174.9 2_776 yes
C13 H13B O1S 0.99 2.60 3.502(5) 151.1 2_676 yes
C14 H14A I2 0.99 3.21 4.174(4) 165.0 1_455 yes
C15 H15A I2 0.99 3.09 3.660(4) 117.8 . yes
C15 H15B I1 0.99 3.09 3.669(4) 118.4 . yes
C16 H16B O1S 0.99 2.58 3.466(5) 149.1 . yes
C11A H11C I1A 0.99 3.29 4.213(4) 156.5 1_655 yes
C11A H11D I2 0.99 3.29 4.182(4) 150.7 2_776 yes
C12A H12D I2A 0.99 3.28 4.201(4) 154.9 1_655 yes
C13A H13D I2A 0.99 3.07 3.995(4) 155.9 2_666 yes
C14A H14C I1A 0.99 3.13 3.701(4) 118.4 . yes
C14A H14D I2A 0.99 3.07 3.642(4) 118.1 . yes
C15A H15D I2A 0.99 3.09 4.035(4) 160.8 1_655 yes
O1S H1SA O2S 0.836(10) 2.046(19) 2.751(4) 142(3) . yes
O1S H1SB N3A 0.852(10) 2.006(15) 2.845(4) 168(5) . yes
O2S H2SB N2 0.850(10) 2.046(19) 2.858(4) 159(4) 1_455 yes

_refine_diff_density_max         1.025
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.150

