# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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data_17mdw5mh_sq
_database_code_depnum_ccdc_archive 'CCDC 1981967'
loop_
_audit_author_name
_audit_author_address
'Chunhua Tony Hu'
;New York University
United States of America
;
_audit_update_record             
;
2020-02-04 deposited with the CCDC.	2020-05-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80.21 H81.43 N19 O22.43 Ru S6'
_chemical_formula_weight         1963.90

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.8829(11)
_cell_length_b                   35.023(2)
_cell_length_c                   15.9550(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.0190(10)
_cell_angle_gamma                90
_cell_volume                     9432.5(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9680
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      28.24

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_F_000             4061
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.560
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.340
_exptl_absorpt_coefficient_mu    0.378
_shelx_estimated_absorpt_T_min   0.816
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7167
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            74145
_diffrn_reflns_av_unetI/netI     0.0143
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.276
_diffrn_reflns_theta_max         28.269
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11888
_reflns_number_gt                9962
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1605P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11888
_refine_ls_number_parameters     557
_refine_ls_number_restraints     136
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0827
_refine_ls_wR_factor_ref         0.3128
_refine_ls_wR_factor_gt          0.2861
_refine_ls_goodness_of_fit_ref   1.753
_refine_ls_restrained_S_all      1.789
_refine_ls_shift/su_max          0.001
_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
S1 S 0.16095(12) 0.32205(4) 0.19410(11) 0.0622(4) Uani 0.780(3) 1 d D U P A 1
O1 O 0.2384(3) 0.33542(13) 0.2271(4) 0.0891(9) Uani 0.780(3) 1 d D U P A 1
O2 O 0.1107(3) 0.31338(14) 0.2652(4) 0.0891(9) Uani 0.780(3) 1 d D . P A 1
O3 O 0.1758(6) 0.2946(2) 0.1305(4) 0.0891(9) Uani 0.780(3) 1 d D . P A 1
C1 C 0.11762(17) 0.36184(7) 0.14184(17) 0.0400(4) Uani 0.780(3) 1 d G . P A 1
C2 C 0.15653(15) 0.37815(9) 0.07465(19) 0.0400(4) Uani 0.780(3) 1 d G . P A 1
H2 H 0.203266 0.366651 0.054012 0.048 Uiso 0.780(3) 1 calc R U P A 1
C3 C 0.1271(2) 0.41128(9) 0.03767(18) 0.0400(4) Uani 0.780(3) 1 d G . P A 1
H3 H 0.153647 0.422432 -0.008248 0.048 Uiso 0.780(3) 1 calc R U P A 1
C4 C 0.0587(2) 0.42811(8) 0.0679(2) 0.0400(4) Uani 0.780(3) 1 d G . P A 1
C5 C 0.01976(16) 0.41179(9) 0.1351(2) 0.0400(4) Uani 0.780(3) 1 d G . P A 1
H5 H -0.026982 0.423290 0.155700 0.048 Uiso 0.780(3) 1 calc R U P A 1
C6 C 0.04923(17) 0.37866(9) 0.17204(16) 0.0400(4) Uani 0.780(3) 1 d G . P A 1
H6 H 0.022636 0.367509 0.217962 0.048 Uiso 0.780(3) 1 calc R U P A 1
S1' S 0.1243(4) 0.31689(17) 0.1979(5) 0.0622(4) Uani 0.220(3) 1 d D . P A 2
O1' O 0.1811(11) 0.3310(5) 0.2616(12) 0.0891(9) Uani 0.220(3) 1 d D . P A 2
O2' O 0.0538(9) 0.2953(5) 0.2010(13) 0.0891(9) Uani 0.220(3) 1 d D . P A 2
O3' O 0.173(2) 0.2929(8) 0.1469(16) 0.0891(9) Uani 0.220(3) 1 d D . P A 2
C1' C 0.0968(6) 0.3618(3) 0.1585(6) 0.0400(4) Uani 0.220(3) 1 d G . P A 2
C2' C 0.1522(5) 0.3789(3) 0.1071(7) 0.0400(4) Uani 0.220(3) 1 d G . P A 2
H2' H 0.203738 0.368322 0.102847 0.048 Uiso 0.220(3) 1 calc R U P A 2
C3' C 0.1322(7) 0.4116(3) 0.0621(7) 0.0400(4) Uani 0.220(3) 1 d G . P A 2
H3' H 0.170023 0.423331 0.027002 0.048 Uiso 0.220(3) 1 calc R U P A 2
C4' C 0.0568(7) 0.4272(3) 0.0684(7) 0.0400(4) Uani 0.220(3) 1 d G . P A 2
C5' C 0.0014(6) 0.4100(3) 0.1197(8) 0.0400(4) Uani 0.220(3) 1 d G . P A 2
H5' H -0.050169 0.420673 0.123974 0.048 Uiso 0.220(3) 1 calc R U P A 2
C6' C 0.0214(6) 0.3774(3) 0.1647(7) 0.0400(4) Uani 0.220(3) 1 d G . P A 2
H6' H -0.016456 0.365664 0.199820 0.048 Uiso 0.220(3) 1 calc R U P A 2
S2 S 0.31894(7) 0.500000 0.32665(8) 0.0450(3) Uani 1 2 d S T P . .
O4 O 0.36239(15) 0.46514(8) 0.31344(19) 0.0561(7) Uani 1 1 d . . . . .
O5 O 0.2795(2) 0.500000 0.4080(2) 0.0569(10) Uani 1 2 d S T P . .
C7 C 0.02952(15) 0.46536(8) 0.03135(16) 0.0291(5) Uani 1 1 d . . . . .
C8 C 0.0591(2) 0.500000 0.0614(2) 0.0282(7) Uani 1 2 d S T P A .
C9 C 0.1229(2) 0.500000 0.1273(3) 0.0329(8) Uani 1 2 d S T P . .
C12 C 0.2412(2) 0.500000 0.2505(3) 0.0362(9) Uani 1 2 d S T P . .
C10 C 0.2017(2) 0.4981(5) 0.1053(3) 0.0330(7) Uani 0.5 1 d . . P A -1
H10 H 0.215520 0.495707 0.048037 0.040 Uiso 0.5 1 calc R U P A -1
C11 C 0.2608(2) 0.4997(7) 0.1672(3) 0.0330(7) Uani 0.5 1 d . . P A -1
H11 H 0.314871 0.500677 0.151812 0.040 Uiso 0.5 1 calc R U P A -1
C13 C 0.1628(3) 0.50720(14) 0.2725(3) 0.0330(7) Uani 0.5 1 d . . P A -1
H13 H 0.149836 0.512561 0.329015 0.040 Uiso 0.5 1 calc R U P A -1
C14 C 0.1037(3) 0.50638(16) 0.2101(3) 0.0330(7) Uani 0.5 1 d . . P A -1
H14 H 0.049934 0.510223 0.224578 0.040 Uiso 0.5 1 calc R U P A -1
S3 S 0.23424(7) 0.40561(4) 0.80484(8) 0.0700(4) Uani 1 1 d . . . . .
O6 O 0.1610(2) 0.40008(14) 0.7600(3) 0.0984(14) Uani 1 1 d . . . . .
O7 O 0.2266(2) 0.43567(10) 0.8676(2) 0.0804(11) Uani 1 1 d . . . . .
O8 O 0.2674(2) 0.37128(11) 0.8367(3) 0.0907(13) Uani 1 1 d . . . . .
S4 S 0.4882(4) 0.28735(13) 0.4888(4) 0.0538(12) Uani 0.3902(16) 1 d D U P A -1
O9 O 0.4299(6) 0.2758(2) 0.5486(6) 0.0719(15) Uani 0.3902(16) 1 d D . P A -1
O10 O 0.4611(6) 0.2777(2) 0.4046(6) 0.0719(15) Uani 0.3902(16) 1 d D . P A -1
O11 O 0.5674(6) 0.2747(2) 0.5131(6) 0.0719(15) Uani 0.3902(16) 1 d D . P A -1
S4' S 0.4736(11) 0.2876(5) 0.5042(12) 0.0538(12) Uani 0.1098(16) 1 d D . P A -2
O9' O 0.3896(12) 0.2840(8) 0.5083(19) 0.0719(15) Uani 0.1098(16) 1 d D . P A -2
O10' O 0.5096(18) 0.2690(9) 0.4352(16) 0.0719(15) Uani 0.1098(16) 1 d D . P A
-2
O11' O 0.508(2) 0.2747(10) 0.5832(15) 0.0719(15) Uani 0.1098(16) 1 d D . P A -2
C15 C 0.3010(3) 0.42547(15) 0.7298(3) 0.0384(4) Uani 0.471(10) 1 d G U P B 1
C16 C 0.3809(3) 0.42921(19) 0.7505(3) 0.0384(4) Uani 0.471(10) 1 d G . P B 1
H16 H 0.400617 0.420042 0.802870 0.046 Uiso 0.471(10) 1 calc R U P B 1
C17 C 0.4321(2) 0.4464(2) 0.6945(4) 0.0384(4) Uani 0.471(10) 1 d G . P B 1
H17 H 0.486724 0.448922 0.708617 0.046 Uiso 0.471(10) 1 calc R U P B 1
C18 C 0.4033(3) 0.45978(15) 0.6178(3) 0.0384(4) Uani 0.471(10) 1 d G . P B 1
C19 C 0.3233(3) 0.4560(2) 0.5972(3) 0.0384(4) Uani 0.471(10) 1 d G . P B 1
H19 H 0.303643 0.465211 0.544760 0.046 Uiso 0.471(10) 1 calc R U P B 1
C20 C 0.2722(2) 0.4389(2) 0.6531(3) 0.0384(4) Uani 0.471(10) 1 d G . P B 1
H20 H 0.217535 0.436332 0.639011 0.046 Uiso 0.471(10) 1 calc R U P B 1
C15' C 0.3023(3) 0.42339(14) 0.7310(2) 0.0384(4) Uani 0.529(10) 1 d G . P B 2
C16' C 0.3737(3) 0.43844(18) 0.7605(2) 0.0384(4) Uani 0.529(10) 1 d G . P B 2
H16' H 0.387320 0.436873 0.818446 0.046 Uiso 0.529(10) 1 calc R U P B 2
C17' C 0.4253(3) 0.45578(17) 0.7052(3) 0.0384(4) Uani 0.529(10) 1 d G . P B 2
H17' H 0.474088 0.466068 0.725339 0.046 Uiso 0.529(10) 1 calc R U P B 2
C18' C 0.4054(3) 0.45807(13) 0.6204(3) 0.0384(4) Uani 0.529(10) 1 d G . P B 2
C19' C 0.3340(3) 0.4430(2) 0.5910(2) 0.0384(4) Uani 0.529(10) 1 d G . P B 2
H19' H 0.320430 0.444592 0.533031 0.046 Uiso 0.529(10) 1 calc R U P B 2
C20' C 0.2825(3) 0.4257(2) 0.6463(3) 0.0384(4) Uani 0.529(10) 1 d G . P B 2
H20' H 0.233661 0.415396 0.626137 0.046 Uiso 0.529(10) 1 calc R U P B 2
C21 C 0.45518(15) 0.47987(8) 0.55897(15) 0.0276(5) Uani 1 1 d . . . . .
C22 C 0.500000 0.45990(11) 0.500000 0.0262(7) Uani 1 2 d S T P A .
C23 C 0.4987(9) 0.41712(7) 0.5027(9) 0.0492(7) Uani 0.5 1 d G U P A -1
C24 C 0.5506(7) 0.39451(18) 0.5497(7) 0.0492(7) Uani 0.5 1 d G . P A -1
H24 H 0.589880 0.406089 0.584639 0.059 Uiso 0.5 1 calc R U P A -1
C25 C 0.5449(4) 0.35496(16) 0.5456(5) 0.0492(7) Uani 0.5 1 d G . P A -1
H25 H 0.580309 0.339506 0.577715 0.059 Uiso 0.5 1 calc R U P A -1
C26 C 0.4874(4) 0.33802(7) 0.4945(6) 0.0492(7) Uani 0.5 1 d G . P A -1
C27 C 0.4355(4) 0.36063(17) 0.4474(5) 0.0492(7) Uani 0.5 1 d G . P A -1
H27 H 0.396232 0.349052 0.412504 0.059 Uiso 0.5 1 calc R U P A -1
C28 C 0.4412(7) 0.40018(16) 0.4516(7) 0.0492(7) Uani 0.5 1 d G . P A -1
H28 H 0.405802 0.415635 0.419427 0.059 Uiso 0.5 1 calc R U P A -1
Ru1 Ru 0.500000 0.30780(2) 0.000000 0.03800(18) Uani 1 2 d S T P . .
N1 N 0.5422(2) 0.31092(8) 0.1210(2) 0.0458(7) Uani 1 1 d . . . . .
N2 N 0.43290(17) 0.35137(8) 0.0475(2) 0.0496(8) Uani 1 1 d . . . . .
N3 N 0.43096(15) 0.26224(7) 0.03446(18) 0.0369(6) Uani 1 1 d . . . . .
C29 C 0.5987(2) 0.28781(10) 0.1566(2) 0.0498(8) Uani 1 1 d . . . . .
H29 H 0.620068 0.267892 0.123525 0.060 Uiso 1 1 calc R U . . .
C30 C 0.6265(3) 0.29184(12) 0.2382(3) 0.0654(11) Uani 1 1 d . . . . .
H30 H 0.665629 0.275119 0.260922 0.079 Uiso 1 1 calc R U . . .
C31 C 0.5948(4) 0.32154(15) 0.2860(3) 0.0794(15) Uani 1 1 d . . . . .
H31 H 0.612959 0.325603 0.341969 0.095 Uiso 1 1 calc R U . . .
C32 C 0.5385(3) 0.34429(14) 0.2520(3) 0.0725(13) Uani 1 1 d . . . . .
H32 H 0.516601 0.364163 0.284804 0.087 Uiso 1 1 calc R U . . .
C33 C 0.5118(3) 0.33927(11) 0.1698(3) 0.0575(10) Uani 1 1 d . . . . .
C34 C 0.4508(2) 0.36213(11) 0.1271(3) 0.0560(10) Uani 1 1 d . . . . .
C35 C 0.4137(3) 0.39346(15) 0.1657(4) 0.0864(17) Uani 1 1 d . . . . .
H35 H 0.427459 0.400276 0.221724 0.104 Uiso 1 1 calc R U . . .
C36 C 0.3586(4) 0.41372(15) 0.1224(5) 0.097(2) Uani 1 1 d . . . . .
H36 H 0.332330 0.434700 0.147379 0.116 Uiso 1 1 calc R U . . .
C37 C 0.3413(3) 0.40289(14) 0.0394(4) 0.0790(16) Uani 1 1 d . . . . .
H37 H 0.303895 0.417099 0.006885 0.095 Uiso 1 1 calc R U . . .
C38 C 0.3786(2) 0.37150(11) 0.0046(3) 0.0601(11) Uani 1 1 d . . . . .
H38 H 0.365092 0.364125 -0.051143 0.072 Uiso 1 1 calc R U . . .
C39 C 0.3593(2) 0.26506(11) 0.0699(2) 0.0483(8) Uani 1 1 d . . . . .
H39 H 0.337904 0.289683 0.080134 0.058 Uiso 1 1 calc R U . . .
C40 C 0.3157(2) 0.23298(12) 0.0921(3) 0.0597(11) Uani 1 1 d . . . . .
H40 H 0.265105 0.235654 0.116420 0.072 Uiso 1 1 calc R U . . .
C41 C 0.3472(3) 0.19733(12) 0.0782(3) 0.0629(11) Uani 1 1 d . . . . .
H41 H 0.318199 0.175069 0.092414 0.075 Uiso 1 1 calc R U . . .
C42 C 0.4212(3) 0.19422(9) 0.0433(3) 0.0516(9) Uani 1 1 d . . . . .
H42 H 0.444313 0.169829 0.034709 0.062 Uiso 1 1 calc R U . . .
C43 C 0.46155(18) 0.22723(9) 0.0209(2) 0.0373(6) Uani 1 1 d . . . . .
C44 C 0.1838(4) 0.40605(18) 0.3875(3) 0.0808(14) Uani 1 1 d . U . . .
N4 N 0.2432(3) 0.40133(15) 0.3373(3) 0.0858(14) Uani 1 1 d . U . . .
H4A H 0.282403 0.417873 0.337590 0.103 Uiso 1 1 calc R U . . .
H4B H 0.243997 0.381599 0.303176 0.103 Uiso 1 1 calc R U . . .
N5 N 0.1267(4) 0.3787(2) 0.3900(3) 0.1069(18) Uani 1 1 d . U . . .
H5A H 0.130182 0.358324 0.358167 0.128 Uiso 1 1 calc R U . . .
H5B H 0.086231 0.381481 0.423522 0.128 Uiso 1 1 calc R U . . .
N6 N 0.1786(3) 0.43480(18) 0.4400(3) 0.107(2) Uani 1 1 d . U . . .
H6A H 0.216425 0.452080 0.442580 0.128 Uiso 1 1 calc R U . . .
H6B H 0.137348 0.436779 0.472693 0.128 Uiso 1 1 calc R U . . .
C45 C 0.1000(5) 0.500000 0.7186(6) 0.095(3) Uani 1 2 d S T P . .
N7 N 0.0789(3) 0.46626(19) 0.6838(3) 0.0992(18) Uani 1 1 d . . . . .
H7A H 0.092134 0.444738 0.708883 0.119 Uiso 1 1 calc R U . . .
H7B H 0.051873 0.465788 0.636178 0.119 Uiso 1 1 calc R U . . .
N8 N 0.1397(4) 0.500000 0.7885(4) 0.0777(16) Uani 1 2 d S T P . .
H8A H 0.152479 0.478243 0.812829 0.093 Uiso 0.5 1 calc R U P . .
H8B H 0.153887 0.521757 0.811953 0.093 Uiso 0.5 1 calc R U P . .
C46 C 0.2416(6) 0.2726(3) 0.4239(7) 0.0861(14) Uani 0.5 1 d D U P C -1
N9 N 0.1652(6) 0.2703(3) 0.4059(6) 0.0861(14) Uani 0.5 1 d D . P C -1
H9A H 0.146833 0.278723 0.357383 0.103 Uiso 0.5 1 calc R U P C -1
H9B H 0.132656 0.260319 0.442376 0.103 Uiso 0.5 1 calc R U P C -1
N10 N 0.2935(6) 0.2870(3) 0.3730(6) 0.0861(14) Uani 0.5 1 d D . P C -1
H10A H 0.278051 0.295791 0.323765 0.103 Uiso 0.5 1 calc R U P C -1
H10B H 0.343857 0.287836 0.388043 0.103 Uiso 0.5 1 calc R U P C -1
N11 N 0.2729(6) 0.2554(3) 0.4922(7) 0.0861(14) Uani 0.5 1 d D . P C -1
H11A H 0.324639 0.254525 0.499700 0.103 Uiso 0.5 1 calc R U P C -1
H11B H 0.241646 0.244995 0.529423 0.103 Uiso 0.5 1 calc R U P C -1
O12 O 0.000000 0.43789(12) 0.500000 0.0504(9) Uani 1 2 d S T P . .
O13 O 0.4555(8) 0.1708(3) 0.4764(7) 0.128(2) Uani 0.5 1 d D U P D -1
N12 N 0.3843(10) 0.1790(4) 0.3637(8) 0.128(2) Uani 0.5 1 d D . P D -1
C47 C 0.4523(11) 0.1842(5) 0.4057(9) 0.128(2) Uani 0.5 1 d D . P D -1
H47 H 0.495701 0.197380 0.382123 0.153 Uiso 0.5 1 calc R U P D -1
C48 C 0.3107(10) 0.1643(5) 0.3975(10) 0.128(2) Uani 0.5 1 d D . P D -1
H48A H 0.289069 0.144644 0.359777 0.192 Uiso 0.5 1 calc R U P D -1
H48B H 0.272443 0.185138 0.402475 0.192 Uiso 0.5 1 calc R U P D -1
H48C H 0.321265 0.153106 0.452878 0.192 Uiso 0.5 1 calc R U P D -1
C49 C 0.3771(16) 0.1918(5) 0.2766(9) 0.128(2) Uani 0.5 1 d D . P D -1
H49A H 0.421661 0.208656 0.263742 0.192 Uiso 0.5 1 calc R U P D -1
H49B H 0.327252 0.205767 0.268569 0.192 Uiso 0.5 1 calc R U P D -1
H49C H 0.377723 0.169625 0.239264 0.192 Uiso 0.5 1 calc R U P D -1
C50 C 0.402(2) 0.1662(9) 0.361(2) 0.062(6) Uani 0.116(8) 1 d D U P E 2
H50 H 0.424166 0.185582 0.395518 0.075 Uiso 0.116(8) 1 calc R U P E 2
O14 O 0.3506(16) 0.1758(9) 0.3041(16) 0.062(6) Uani 0.116(8) 1 d D . P E 2
O15 O 0.4242(15) 0.1322(7) 0.3715(16) 0.062(6) Uani 0.116(8) 1 d D . P E 2
H15A H 0.399583 0.117897 0.337777 0.075 Uiso 0.116(8) 1 calc R U P E 2
C51 C 0.450(3) 0.1971(17) 0.384(2) 0.114(11) Uani 0.141(11) 1 d D U P F 3
H51 H 0.497778 0.209796 0.401065 0.136 Uiso 0.141(11) 1 calc R U P F 3
O16 O 0.414(2) 0.1793(13) 0.439(2) 0.114(11) Uani 0.141(11) 1 d D . P F 3
O17 O 0.429(3) 0.1996(12) 0.310(2) 0.114(11) Uani 0.141(11) 1 d D . P F 3
H17A H 0.381489 0.205934 0.306605 0.170 Uiso 0.141(11) 1 calc R U P F 3
C52 C 0.1410(12) 0.2211(5) 0.6911(13) 0.116(4) Uani 0.349(10) 1 d D U P G 2
H52 H 0.090182 0.226812 0.667832 0.139 Uiso 0.349(10) 1 calc R U P G 2
O18 O 0.1446(10) 0.1924(4) 0.7360(10) 0.116(4) Uani 0.349(10) 1 d D . P G 2
H18A H 0.178494 0.177258 0.717214 0.174 Uiso 0.349(10) 1 calc R U P G 2
O19 O 0.1949(9) 0.2434(5) 0.6722(10) 0.116(4) Uani 0.349(10) 1 d D . P G 2


_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
S1 O3 1.423(8) . ?
S1 O2 1.460(6) . ?
S1 O1 1.477(6) . ?
S1 C1 1.775(2) . ?
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C2 C3 1.3900 . ?
C2 H2 0.9500 . ?
C3 C4 1.3900 . ?
C3 H3 0.9500 . ?
C4 C5 1.3900 . ?
C4 C7 1.508(3) . ?
C5 C6 1.3900 . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
S1' O2' 1.411(13) . ?
S1' O3' 1.441(15) . ?
S1' O1' 1.471(13) . ?
S1' C1' 1.754(10) . ?
C1' C2' 1.3900 . ?
C1' C6' 1.3900 . ?
C2' C3' 1.3900 . ?
C2' H2' 0.9500 . ?
C3' C4' 1.3900 . ?
C3' H3' 0.9500 . ?
C4' C5' 1.3900 . ?
C4' C7 1.529(8) . ?
C5' C6' 1.3900 . ?
C5' H5' 0.9500 . ?
C6' H6' 0.9500 . ?
S2 O4 1.442(3) . ?
S2 O4 1.442(3) 6_565 ?
S2 O5 1.469(4) . ?
S2 C12 1.772(4) . ?
C7 C8 1.394(3) . ?
C7 C7 1.400(5) 2 ?
C8 C9 1.492(5) . ?
C9 C10 1.384(6) . ?
C9 C14 1.384(6) . ?
C12 C11 1.376(6) . ?
C12 C13 1.400(6) . ?
C10 C11 1.392(6) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C13 C14 1.397(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
S3 O8 1.417(4) . ?
S3 O6 1.431(5) . ?
S3 O7 1.460(4) . ?
S3 C15' 1.773(3) . ?
S3 C15 1.799(3) . ?
S4 O9 1.440(9) . ?
S4 O10 1.452(10) . ?
S4 O11 1.454(10) . ?
S4 C26 1.777(5) . ?
S4' O10' 1.425(13) . ?
S4' O9' 1.426(14) . ?
S4' O11' 1.452(14) . ?
C15 C16 1.3900 . ?
C15 C20 1.3900 . ?
C16 C17 1.3900 . ?
C16 H16 0.9500 . ?
C17 C18 1.3900 . ?
C17 H17 0.9500 . ?
C18 C19 1.3900 . ?
C18 C21 1.474(4) . ?
C19 C20 1.3900 . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C15' C16' 1.3900 . ?
C15' C20' 1.3900 . ?
C16' C17' 1.3900 . ?
C16' H16' 0.9500 . ?
C17' C18' 1.3900 . ?
C17' H17' 0.9500 . ?
C18' C19' 1.3900 . ?
C18' C21 1.510(4) . ?
C19' C20' 1.3900 . ?
C19' H19' 0.9500 . ?
C20' H20' 0.9500 . ?
C21 C22 1.404(3) . ?
C21 C21 1.410(5) 6_565 ?
C22 C23 1.499(4) . ?
C23 C24 1.3900 . ?
C23 C28 1.3900 . ?
C24 C25 1.3900 . ?
C24 H24 0.9500 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C27 C28 1.3900 . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
Ru1 N1 2.049(4) . ?
Ru1 N1 2.049(4) 2_655 ?
Ru1 N2 2.053(3) . ?
Ru1 N2 2.053(3) 2_655 ?
Ru1 N3 2.057(3) 2_655 ?
Ru1 N3 2.057(3) . ?
N1 C29 1.367(5) . ?
N1 C33 1.367(4) . ?
N2 C38 1.336(5) . ?
N2 C34 1.354(5) . ?
N3 C39 1.348(4) . ?
N3 C43 1.350(4) . ?
C29 C30 1.382(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.347(8) . ?
C31 H31 0.9500 . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.464(6) . ?
C34 C35 1.410(5) . ?
C35 C36 1.351(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(10) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(6) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.392(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.376(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.382(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.392(4) . ?
C42 H42 0.9500 . ?
C43 C43 1.470(6) 2_655 ?
C44 N4 1.305(8) . ?
C44 N6 1.314(8) . ?
C44 N5 1.359(7) . ?
N4 H4A 0.8800 . ?
N4 H4B 0.8800 . ?
N5 H5A 0.8800 . ?
N5 H5B 0.8800 . ?
N6 H6A 0.8800 . ?
N6 H6B 0.8800 . ?
C45 N8 1.292(12) . ?
C45 N7 1.351(7) . ?
C45 N7 1.351(7) 6_565 ?
N7 H7A 0.8800 . ?
N7 H7B 0.8800 . ?
N8 H8A 0.8800 . ?
N8 H8B 0.8800 . ?
C46 N10 1.306(11) . ?
C46 N9 1.319(11) . ?
C46 N11 1.345(11) . ?
N9 H9A 0.8800 . ?
N9 H9B 0.8800 . ?
N10 H10A 0.8800 . ?
N10 H10B 0.8800 . ?
N11 H11A 0.8800 . ?
N11 H11B 0.8800 . ?
O13 C47 1.221(9) . ?
N12 C47 1.332(10) . ?
N12 C48 1.456(9) . ?
N12 C49 1.463(9) . ?
C47 H47 0.9500 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 O15 1.260(19) . ?
C50 O14 1.284(19) . ?
C50 H50 0.9500 . ?
O15 H15A 0.8400 . ?
C51 O17 1.240(10) . ?
C51 O16 1.241(10) . ?
C51 H51 0.9500 . ?
O17 H17A 0.8400 . ?
C52 O18 1.234(9) . ?
C52 O19 1.240(9) . ?
C52 H52 0.9500 . ?
O18 H18A 0.8400 . ?

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
O3 S1 O2 121.7(4) . . ?
O3 S1 O1 107.6(5) . . ?
O2 S1 O1 108.1(3) . . ?
O3 S1 C1 105.7(3) . . ?
O2 S1 C1 106.7(2) . . ?
O1 S1 C1 105.9(2) . . ?
C2 C1 C6 120.0 . . ?
C2 C1 S1 119.24(16) . . ?
C6 C1 S1 120.52(16) . . ?
C1 C2 C3 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0 . . ?
C3 C4 C7 120.0(2) . . ?
C5 C4 C7 119.9(2) . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
O2' S1' O3' 102(2) . . ?
O2' S1' O1' 134.1(12) . . ?
O3' S1' O1' 102.2(19) . . ?
O2' S1' C1' 106.0(8) . . ?
O3' S1' C1' 118.1(11) . . ?
O1' S1' C1' 96.4(8) . . ?
C2' C1' C6' 120.0 . . ?
C2' C1' S1' 115.0(6) . . ?
C6' C1' S1' 124.2(6) . . ?
C1' C2' C3' 120.0 . . ?
C1' C2' H2' 120.0 . . ?
C3' C2' H2' 120.0 . . ?
C4' C3' C2' 120.0 . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C5' C4' C3' 120.0 . . ?
C5' C4' C7 113.8(8) . . ?
C3' C4' C7 125.8(8) . . ?
C4' C5' C6' 120.0 . . ?
C4' C5' H5' 120.0 . . ?
C6' C5' H5' 120.0 . . ?
C5' C6' C1' 120.0 . . ?
C5' C6' H6' 120.0 . . ?
C1' C6' H6' 120.0 . . ?
O4 S2 O4 115.7(2) . 6_565 ?
O4 S2 O5 111.66(15) . . ?
O4 S2 O5 111.66(15) 6_565 . ?
O4 S2 C12 105.80(13) . . ?
O4 S2 C12 105.80(13) 6_565 . ?
O5 S2 C12 105.3(2) . . ?
C8 C7 C7 119.47(17) . 2 ?
C8 C7 C4 120.5(3) . . ?
C7 C7 C4 119.97(18) 2 . ?
C8 C7 C4' 121.7(6) . . ?
C7 C7 C4' 118.8(5) 2 . ?
C7 C8 C7 121.1(3) . 6_565 ?
C7 C8 C9 119.47(17) . . ?
C7 C8 C9 119.47(17) 6_565 . ?
C10 C9 C14 119.5(4) . . ?
C10 C9 C8 120.5(4) . . ?
C14 C9 C8 119.6(4) . . ?
C11 C12 C13 119.2(4) . . ?
C11 C12 S2 118.4(3) . . ?
C13 C12 S2 121.4(4) . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
C12 C11 C10 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C14 C13 C12 119.0(5) . . ?
C14 C13 H13 120.5 . . ?
C12 C13 H13 120.5 . . ?
C9 C14 C13 120.5(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
O8 S3 O6 113.4(3) . . ?
O8 S3 O7 113.9(2) . . ?
O6 S3 O7 110.8(3) . . ?
O8 S3 C15' 106.2(2) . . ?
O6 S3 C15' 106.3(2) . . ?
O7 S3 C15' 105.5(2) . . ?
O8 S3 C15 108.6(2) . . ?
O6 S3 C15 105.4(2) . . ?
O7 S3 C15 104.0(2) . . ?
O9 S4 O10 109.9(7) . . ?
O9 S4 O11 111.9(7) . . ?
O10 S4 O11 116.7(7) . . ?
O9 S4 C26 103.9(6) . . ?
O10 S4 C26 106.0(5) . . ?
O11 S4 C26 107.5(5) . . ?
O10' S4' O9' 115.7(15) . . ?
O10' S4' O11' 111.0(14) . . ?
O9' S4' O11' 108.6(14) . . ?
C16 C15 C20 120.0 . . ?
C16 C15 S3 119.7(3) . . ?
C20 C15 S3 120.2(3) . . ?
C15 C16 C17 120.0 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 121.3(4) . . ?
C19 C18 C21 118.6(4) . . ?
C20 C19 C18 120.0 . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.0 . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C16' C15' C20' 120.0 . . ?
C16' C15' S3 118.5(3) . . ?
C20' C15' S3 121.2(3) . . ?
C17' C16' C15' 120.0 . . ?
C17' C16' H16' 120.0 . . ?
C15' C16' H16' 120.0 . . ?
C18' C17' C16' 120.0 . . ?
C18' C17' H17' 120.0 . . ?
C16' C17' H17' 120.0 . . ?
C17' C18' C19' 120.0 . . ?
C17' C18' C21 122.3(3) . . ?
C19' C18' C21 117.5(3) . . ?
C20' C19' C18' 120.0 . . ?
C20' C19' H19' 120.0 . . ?
C18' C19' H19' 120.0 . . ?
C19' C20' C15' 120.0 . . ?
C19' C20' H20' 120.0 . . ?
C15' C20' H20' 120.0 . . ?
C22 C21 C21 119.87(17) . 6_565 ?
C22 C21 C18 121.5(3) . . ?
C21 C21 C18 118.5(2) 6_565 . ?
C22 C21 C18' 119.7(3) . . ?
C21 C21 C18' 120.4(2) 6_565 . ?
C21 C22 C21 120.3(3) . 2_656 ?
C21 C22 C23 118.1(7) . . ?
C21 C22 C23 121.7(7) 2_656 . ?
C24 C23 C28 120.0 . . ?
C24 C23 C22 125.2(7) . . ?
C28 C23 C22 114.8(7) . . ?
C23 C24 C25 120.0 . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 S4 116.7(4) . . ?
C27 C26 S4 123.2(4) . . ?
C28 C27 C26 120.0 . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.0 . . ?
C27 C28 H28 120.0 . . ?
C23 C28 H28 120.0 . . ?
N1 Ru1 N1 173.89(15) . 2_655 ?
N1 Ru1 N2 78.32(13) . . ?
N1 Ru1 N2 97.08(13) 2_655 . ?
N1 Ru1 N2 97.08(13) . 2_655 ?
N1 Ru1 N2 78.32(13) 2_655 2_655 ?
N2 Ru1 N2 84.00(15) . 2_655 ?
N1 Ru1 N3 95.98(11) . 2_655 ?
N1 Ru1 N3 88.77(11) 2_655 2_655 ?
N2 Ru1 N3 173.84(12) . 2_655 ?
N2 Ru1 N3 99.14(11) 2_655 2_655 ?
N1 Ru1 N3 88.77(11) . . ?
N1 Ru1 N3 95.98(11) 2_655 . ?
N2 Ru1 N3 99.14(11) . . ?
N2 Ru1 N3 173.84(12) 2_655 . ?
N3 Ru1 N3 78.24(15) 2_655 . ?
C29 N1 C33 117.4(4) . . ?
C29 N1 Ru1 126.0(2) . . ?
C33 N1 Ru1 116.6(3) . . ?
C38 N2 C34 118.2(3) . . ?
C38 N2 Ru1 125.6(3) . . ?
C34 N2 Ru1 116.0(3) . . ?
C39 N3 C43 118.9(3) . . ?
C39 N3 Ru1 124.9(2) . . ?
C43 N3 Ru1 116.2(2) . . ?
N1 C29 C30 123.6(4) . . ?
N1 C29 H29 118.2 . . ?
C30 C29 H29 118.2 . . ?
C29 C30 C31 117.5(5) . . ?
C29 C30 H30 121.3 . . ?
C31 C30 H30 121.3 . . ?
C32 C31 C30 119.6(5) . . ?
C32 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
C31 C32 C33 121.3(4) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
N1 C33 C32 120.7(4) . . ?
N1 C33 C34 113.6(4) . . ?
C32 C33 C34 125.7(3) . . ?
N2 C34 C35 122.2(5) . . ?
N2 C34 C33 115.4(3) . . ?
C35 C34 C33 122.4(5) . . ?
C36 C35 C34 119.5(6) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 118.1(4) . . ?
C35 C36 H36 120.9 . . ?
C37 C36 H36 120.9 . . ?
C38 C37 C36 120.2(5) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
N2 C38 C37 121.7(5) . . ?
N2 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
N3 C39 C40 122.0(3) . . ?
N3 C39 H39 119.0 . . ?
C40 C39 H39 119.0 . . ?
C41 C40 C39 119.0(4) . . ?
C41 C40 H40 120.5 . . ?
C39 C40 H40 120.5 . . ?
C40 C41 C42 119.4(3) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C41 C42 C43 119.2(3) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
N3 C43 C42 121.5(3) . . ?
N3 C43 C43 114.61(17) . 2_655 ?
C42 C43 C43 123.8(2) . 2_655 ?
N4 C44 N6 123.3(6) . . ?
N4 C44 N5 118.8(6) . . ?
N6 C44 N5 117.7(6) . . ?
C44 N4 H4A 120.0 . . ?
C44 N4 H4B 120.0 . . ?
H4A N4 H4B 120.0 . . ?
C44 N5 H5A 120.0 . . ?
C44 N5 H5B 120.0 . . ?
H5A N5 H5B 120.0 . . ?
C44 N6 H6A 120.0 . . ?
C44 N6 H6B 120.0 . . ?
H6A N6 H6B 120.0 . . ?
N8 C45 N7 118.9(5) . . ?
N8 C45 N7 118.9(5) . 6_565 ?
N7 C45 N7 122.1(10) . 6_565 ?
C45 N7 H7A 120.0 . . ?
C45 N7 H7B 120.0 . . ?
H7A N7 H7B 120.0 . . ?
C45 N8 H8A 120.0 . . ?
C45 N8 H8B 120.0 . . ?
H8A N8 H8B 120.0 . . ?
N10 C46 N9 123.5(9) . . ?
N10 C46 N11 114.7(10) . . ?
N9 C46 N11 121.2(9) . . ?
C46 N9 H9A 120.0 . . ?
C46 N9 H9B 120.0 . . ?
H9A N9 H9B 120.0 . . ?
C46 N10 H10A 120.0 . . ?
C46 N10 H10B 120.0 . . ?
H10A N10 H10B 120.0 . . ?
C46 N11 H11A 120.0 . . ?
C46 N11 H11B 120.0 . . ?
H11A N11 H11B 120.0 . . ?
C47 N12 C48 126.5(15) . . ?
C47 N12 C49 119.5(16) . . ?
C48 N12 C49 113.8(16) . . ?
O13 C47 N12 115.9(17) . . ?
O13 C47 H47 122.0 . . ?
N12 C47 H47 122.0 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N12 C49 H49A 109.5 . . ?
N12 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
N12 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O15 C50 O14 123(3) . . ?
O15 C50 H50 118.7 . . ?
O14 C50 H50 118.7 . . ?
C50 O15 H15A 109.5 . . ?
O17 C51 O16 125(2) . . ?
O17 C51 H51 117.3 . . ?
O16 C51 H51 117.3 . . ?
C51 O17 H17A 109.5 . . ?
O18 C52 O19 129(2) . . ?
O18 C52 H52 115.7 . . ?
O19 C52 H52 115.7 . . ?
C52 O18 H18A 109.5 . . ?

_refine_diff_density_max         3.162
_refine_diff_density_min         -0.971
_refine_diff_density_rms         0.124


# start Validation Reply Form
_vrf_PLAT306_17mdw5mh_sq         
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PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O12 Check 
RESPONSE: Hydrogen atoms of water cannot be found from DF maps.
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# end Validation Reply Form



