# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_mo_hege417_c2c
_database_code_depnum_ccdc_archive 'CCDC 1955180'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
'[(3-Methyl-4-oxo-(1H-\kN2-pyrazol-1-yl)-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2)(\h6-p-cymene)ruthenium(II)]'
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H24 N2 O3 Ru, C3 H6 O, H2 O'
_chemical_formula_sum            'C27 H32 N2 O5 Ru'
_chemical_formula_weight         565.61
_exptl_crystal_recrystallization_method ?
_chemical_melting_point          ?
_exptl_crystal_description       needle

_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.8559(11)
_cell_length_b                   8.4989(4)
_cell_length_c                   18.2283(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.9960(17)
_cell_angle_gamma                90
_cell_volume                     5052.2(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5543
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.574
_cell_measurement_theta_min      2.438
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.818
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6285
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. 
wR2(int) was 0.1443 before and 0.0281 after correction. 
The Ratio of minimum to maximum transmission is 0.8425. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2336
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.316
_exptl_crystal_size_mid          0.053
_exptl_crystal_size_min          0.034
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0841
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10516
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.346
_diffrn_reflns_theta_min         2.251
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3668
_reflns_number_total             4622
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0478
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+32.9719P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1218
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Free rotating group:
 O2S(H2SA,H2SB)
2.b Ternary CH refined with riding coordinates:
 C21(H21)
2.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C1S(H1SA,H1SB,H1SC), C3S(H3SA,H3SB,H3SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.56174(2) 0.80535(4) 0.58031(2) 0.01709(13) Uani 1 1 d . . . . .
O1 O 0.60509(9) 0.6372(4) 0.56482(16) 0.0164(7) Uani 1 1 d . . . . .
O2 O 0.55010(9) 0.7584(4) 0.46597(16) 0.0185(7) Uani 1 1 d . . . . .
O3 O 0.62011(10) 0.5361(4) 0.28142(17) 0.0220(7) Uani 1 1 d . . . . .
N1 N 0.63429(11) 0.8465(4) 0.50921(19) 0.0150(8) Uani 1 1 d . . . . .
N2 N 0.60985(12) 0.9383(5) 0.5460(2) 0.0196(8) Uani 1 1 d . . . . .
C1 C 0.61877(13) 0.6788(5) 0.4992(2) 0.0153(9) Uani 1 1 d . . . . .
C2 C 0.58122(12) 0.6953(5) 0.4406(2) 0.0152(9) Uani 1 1 d . . . . .
C3 C 0.58166(12) 0.6473(5) 0.3686(2) 0.0144(9) Uani 1 1 d . . . . .
C4 C 0.61749(13) 0.5736(5) 0.3466(2) 0.0160(9) Uani 1 1 d . . . . .
C5 C 0.65258(13) 0.5340(5) 0.4040(2) 0.0161(9) Uani 1 1 d . . . . .
C6 C 0.68584(13) 0.4493(5) 0.3837(3) 0.0193(10) Uani 1 1 d . . . . .
H6 H 0.685772 0.416078 0.333904 0.023 Uiso 1 1 calc R . . . .
C7 C 0.71907(14) 0.4130(6) 0.4357(3) 0.0222(10) Uani 1 1 d . . . . .
H7 H 0.741762 0.356665 0.421228 0.027 Uiso 1 1 calc R . . . .
C8 C 0.71907(13) 0.4594(5) 0.5089(3) 0.0196(10) Uani 1 1 d . . . . .
H8 H 0.741707 0.434329 0.544540 0.024 Uiso 1 1 calc R . . . .
C9 C 0.68615(14) 0.5420(5) 0.5298(3) 0.0195(10) Uani 1 1 d . . . . .
H9 H 0.686050 0.573098 0.579827 0.023 Uiso 1 1 calc R . . . .
C10 C 0.65306(12) 0.5795(5) 0.4774(2) 0.0137(9) Uani 1 1 d . . . . .
C11 C 0.62674(14) 1.0813(6) 0.5487(2) 0.0205(10) Uani 1 1 d . . . . .
H11 H 0.616405 1.170352 0.571987 0.025 Uiso 1 1 calc R . . . .
C12 C 0.66158(15) 1.0812(6) 0.5126(3) 0.0255(11) Uani 1 1 d . . . . .
H12 H 0.679081 1.167876 0.506316 0.031 Uiso 1 1 calc R . . . .
C13 C 0.66553(13) 0.9295(6) 0.4879(2) 0.0202(10) Uani 1 1 d . . . . .
H13 H 0.686400 0.890987 0.460839 0.024 Uiso 1 1 calc R . . . .
C14 C 0.54490(13) 0.6701(6) 0.3121(2) 0.0205(10) Uani 1 1 d . . . . .
H14A H 0.521443 0.703132 0.336817 0.031 Uiso 1 1 calc GR . . . .
H14B H 0.538376 0.570878 0.285874 0.031 Uiso 1 1 calc GR . . . .
H14C H 0.550874 0.751162 0.276690 0.031 Uiso 1 1 calc GR . . . .
C15 C 0.56394(15) 0.8853(6) 0.6945(3) 0.0248(11) Uani 1 1 d . . . . .
C16 C 0.55450(15) 0.7240(6) 0.6894(3) 0.0224(11) Uani 1 1 d . . . . .
H16 H 0.570956 0.652506 0.720241 0.027 Uiso 1 1 calc R . . . .
C17 C 0.52123(14) 0.6631(6) 0.6399(3) 0.0243(11) Uani 1 1 d . . . . .
H17 H 0.515496 0.553486 0.638745 0.029 Uiso 1 1 calc R . . . .
C18 C 0.49664(14) 0.7682(6) 0.5921(3) 0.0263(12) Uani 1 1 d . . . . .
C19 C 0.50543(14) 0.9325(6) 0.5974(3) 0.0255(11) Uani 1 1 d . . . . .
H19 H 0.488683 1.004472 0.567411 0.031 Uiso 1 1 calc R . . . .
C20 C 0.53861(15) 0.9894(6) 0.6465(3) 0.0258(11) Uani 1 1 d . . . . .
H20 H 0.544346 1.098998 0.647899 0.031 Uiso 1 1 calc R . . . .
C21 C 0.60002(16) 0.9455(6) 0.7450(3) 0.0288(12) Uani 1 1 d . . . . .
H21 H 0.603881 1.059432 0.733946 0.035 Uiso 1 1 calc R . . . .
C22 C 0.63923(16) 0.8589(7) 0.7355(3) 0.0321(12) Uani 1 1 d . . . . .
H22A H 0.635542 0.746308 0.744069 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.661556 0.899327 0.771031 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.646010 0.875091 0.685116 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.59003(18) 0.9306(7) 0.8251(3) 0.0377(14) Uani 1 1 d . . . . .
H23A H 0.564337 0.985861 0.830020 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.612279 0.977124 0.858831 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.587118 0.819154 0.837283 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.46487(15) 0.7049(7) 0.5344(3) 0.0343(13) Uani 1 1 d . . . . .
H24A H 0.466145 0.761541 0.487934 0.051 Uiso 1 1 calc GR . . . .
H24B H 0.437667 0.718823 0.550351 0.051 Uiso 1 1 calc GR . . . .
H24C H 0.469897 0.592684 0.527026 0.051 Uiso 1 1 calc GR . . . .
O1S O 0.75662(16) 0.6192(8) 0.1931(3) 0.0752(16) Uani 1 1 d . . . . .
C1S C 0.7567(2) 0.7252(9) 0.3125(4) 0.061(2) Uani 1 1 d . . . . .
H1SA H 0.761808 0.838323 0.318719 0.091 Uiso 1 1 calc GR . . . .
H1SB H 0.782755 0.668074 0.321719 0.091 Uiso 1 1 calc GR . . . .
H1SC H 0.738277 0.690093 0.347598 0.091 Uiso 1 1 calc GR . . . .
C2S C 0.7374(2) 0.6933(8) 0.2352(3) 0.0463(15) Uani 1 1 d . . . . .
C3S C 0.6961(2) 0.7499(8) 0.2123(4) 0.0523(17) Uani 1 1 d . . . . .
H3SA H 0.676665 0.692753 0.239270 0.078 Uiso 1 1 calc GR . . . .
H3SB H 0.689038 0.732560 0.159081 0.078 Uiso 1 1 calc GR . . . .
H3SC H 0.694596 0.862598 0.223014 0.078 Uiso 1 1 calc GR . . . .
O2S O 0.58654(11) 0.3607(4) 0.63873(18) 0.0252(8) Uani 1 1 d . . . . .
H2SA H 0.595955 0.381752 0.684402 0.038 Uiso 1 1 d G . . . .
H2SB H 0.596349 0.428435 0.609619 0.038 Uiso 1 1 d G . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.061(3) . ?
Ru1 O2 2.111(3) . ?
Ru1 N2 2.099(4) . ?
Ru1 C15 2.183(5) . ?
Ru1 C16 2.146(4) . ?
Ru1 C17 2.183(5) . ?
Ru1 C18 2.198(5) . ?
Ru1 C19 2.197(5) . ?
Ru1 C20 2.169(5) . ?
O1 C1 1.373(5) . ?
O2 C2 1.289(5) . ?
O3 C4 1.243(5) . ?
N1 N2 1.354(5) . ?
N1 C1 1.518(6) . ?
N1 C13 1.341(6) . ?
N2 C11 1.334(6) . ?
C1 C2 1.537(6) . ?
C1 C10 1.500(6) . ?
C2 C3 1.376(6) . ?
C3 C4 1.433(6) . ?
C3 C14 1.501(6) . ?
C4 C5 1.498(6) . ?
C5 C6 1.395(6) . ?
C5 C10 1.391(6) . ?
C6 C7 1.390(6) . ?
C7 C8 1.392(7) . ?
C8 C9 1.381(6) . ?
C9 C10 1.395(6) . ?
C11 C12 1.388(7) . ?
C12 C13 1.377(7) . ?
C15 C16 1.406(7) . ?
C15 C20 1.437(7) . ?
C15 C21 1.499(7) . ?
C16 C17 1.427(7) . ?
C17 C18 1.427(7) . ?
C18 C19 1.427(8) . ?
C18 C24 1.489(7) . ?
C19 C20 1.409(7) . ?
C21 C22 1.512(7) . ?
C21 C23 1.540(7) . ?
O1S C2S 1.227(8) . ?
C1S C2S 1.499(9) . ?
C2S C3S 1.452(9) . ?

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
O1 Ru1 O2 77.22(11) . . ?
O1 Ru1 N2 76.96(14) . . ?
O1 Ru1 C15 113.78(15) . . ?
O1 Ru1 C16 93.44(15) . . ?
O1 Ru1 C17 99.07(15) . . ?
O1 Ru1 C18 127.64(16) . . ?
O1 Ru1 C19 165.52(17) . . ?
O1 Ru1 C20 150.58(16) . . ?
O2 Ru1 C15 169.00(15) . . ?
O2 Ru1 C16 145.78(16) . . ?
O2 Ru1 C17 109.78(16) . . ?
O2 Ru1 C18 90.47(16) . . ?
O2 Ru1 C19 100.29(15) . . ?
O2 Ru1 C20 130.70(15) . . ?
N2 Ru1 O2 81.97(13) . . ?
N2 Ru1 C15 100.23(17) . . ?
N2 Ru1 C16 128.45(17) . . ?
N2 Ru1 C17 166.69(16) . . ?
N2 Ru1 C18 152.05(16) . . ?
N2 Ru1 C19 117.07(17) . . ?
N2 Ru1 C20 96.03(17) . . ?
C15 Ru1 C17 69.47(19) . . ?
C15 Ru1 C18 82.58(19) . . ?
C15 Ru1 C19 69.05(18) . . ?
C16 Ru1 C15 37.91(19) . . ?
C16 Ru1 C17 38.49(19) . . ?
C16 Ru1 C18 69.14(18) . . ?
C16 Ru1 C19 80.61(17) . . ?
C16 Ru1 C20 68.35(18) . . ?
C17 Ru1 C18 38.02(17) . . ?
C17 Ru1 C19 68.09(19) . . ?
C19 Ru1 C18 37.9(2) . . ?
C20 Ru1 C15 38.56(18) . . ?
C20 Ru1 C17 81.2(2) . . ?
C20 Ru1 C18 68.8(2) . . ?
C20 Ru1 C19 37.65(19) . . ?
C1 O1 Ru1 104.2(2) . . ?
C2 O2 Ru1 112.1(3) . . ?
N2 N1 C1 112.9(3) . . ?
C13 N1 N2 111.2(4) . . ?
C13 N1 C1 135.8(4) . . ?
N1 N2 Ru1 110.5(3) . . ?
C11 N2 Ru1 143.5(3) . . ?
C11 N2 N1 105.9(4) . . ?
O1 C1 N1 106.1(3) . . ?
O1 C1 C2 108.0(3) . . ?
O1 C1 C10 115.0(3) . . ?
N1 C1 C2 103.1(3) . . ?
C10 C1 N1 107.9(3) . . ?
C10 C1 C2 115.6(4) . . ?
O2 C2 C1 113.2(4) . . ?
O2 C2 C3 124.5(4) . . ?
C3 C2 C1 122.4(4) . . ?
C2 C3 C4 120.1(4) . . ?
C2 C3 C14 121.0(4) . . ?
C4 C3 C14 118.9(4) . . ?
O3 C4 C3 122.3(4) . . ?
O3 C4 C5 118.2(4) . . ?
C3 C4 C5 119.4(4) . . ?
C6 C5 C4 119.5(4) . . ?
C10 C5 C4 121.8(4) . . ?
C10 C5 C6 118.7(4) . . ?
C7 C6 C5 120.6(4) . . ?
C6 C7 C8 119.9(4) . . ?
C9 C8 C7 120.0(4) . . ?
C8 C9 C10 119.9(4) . . ?
C5 C10 C1 119.4(4) . . ?
C5 C10 C9 120.8(4) . . ?
C9 C10 C1 119.7(4) . . ?
N2 C11 C12 110.2(4) . . ?
C13 C12 C11 105.8(4) . . ?
N1 C13 C12 106.9(4) . . ?
C16 C15 Ru1 69.6(3) . . ?
C16 C15 C20 117.0(5) . . ?
C16 C15 C21 121.7(4) . . ?
C20 C15 Ru1 70.2(3) . . ?
C20 C15 C21 121.3(5) . . ?
C21 C15 Ru1 128.6(3) . . ?
C15 C16 Ru1 72.4(3) . . ?
C15 C16 C17 122.7(4) . . ?
C17 C16 Ru1 72.2(3) . . ?
C16 C17 Ru1 69.4(3) . . ?
C16 C17 C18 119.5(5) . . ?
C18 C17 Ru1 71.6(3) . . ?
C17 C18 Ru1 70.4(3) . . ?
C17 C18 C24 120.1(5) . . ?
C19 C18 Ru1 71.0(3) . . ?
C19 C18 C17 118.5(5) . . ?
C19 C18 C24 121.3(4) . . ?
C24 C18 Ru1 126.1(3) . . ?
C18 C19 Ru1 71.1(3) . . ?
C20 C19 Ru1 70.1(3) . . ?
C20 C19 C18 120.9(4) . . ?
C15 C20 Ru1 71.2(3) . . ?
C19 C20 Ru1 72.3(3) . . ?
C19 C20 C15 121.4(5) . . ?
C15 C21 C22 112.6(4) . . ?
C15 C21 C23 108.0(4) . . ?
C22 C21 C23 110.6(4) . . ?
O1S C2S C1S 119.3(6) . . ?
O1S C2S C3S 121.7(6) . . ?
C3S C2S C1S 119.0(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 N1 56.9(3) . . . . ?
Ru1 O1 C1 C2 -53.1(4) . . . . ?
Ru1 O1 C1 C10 176.2(3) . . . . ?
Ru1 O2 C2 C1 -2.7(4) . . . . ?
Ru1 O2 C2 C3 177.5(4) . . . . ?
Ru1 N2 C11 C12 177.8(4) . . . . ?
Ru1 C15 C16 C17 -54.1(4) . . . . ?
Ru1 C15 C20 C19 54.2(4) . . . . ?
Ru1 C15 C21 C22 -37.7(6) . . . . ?
Ru1 C15 C21 C23 -160.1(4) . . . . ?
Ru1 C16 C17 C18 -53.1(4) . . . . ?
Ru1 C17 C18 C19 -54.1(4) . . . . ?
Ru1 C17 C18 C24 121.1(4) . . . . ?
Ru1 C18 C19 C20 -51.4(4) . . . . ?
Ru1 C19 C20 C15 -53.8(4) . . . . ?
O1 C1 C2 O2 38.5(5) . . . . ?
O1 C1 C2 C3 -141.8(4) . . . . ?
O1 C1 C10 C5 138.5(4) . . . . ?
O1 C1 C10 C9 -45.3(6) . . . . ?
O2 C2 C3 C4 -177.9(4) . . . . ?
O2 C2 C3 C14 1.8(7) . . . . ?
O3 C4 C5 C6 -3.5(6) . . . . ?
O3 C4 C5 C10 176.4(4) . . . . ?
N1 N2 C11 C12 0.9(5) . . . . ?
N1 C1 C2 O2 -73.6(4) . . . . ?
N1 C1 C2 C3 106.2(5) . . . . ?
N1 C1 C10 C5 -103.2(4) . . . . ?
N1 C1 C10 C9 73.0(5) . . . . ?
N2 N1 C1 O1 -41.0(4) . . . . ?
N2 N1 C1 C2 72.4(4) . . . . ?
N2 N1 C1 C10 -164.8(3) . . . . ?
N2 N1 C13 C12 0.8(5) . . . . ?
N2 C11 C12 C13 -0.5(5) . . . . ?
C1 N1 N2 Ru1 3.5(4) . . . . ?
C1 N1 N2 C11 -178.5(3) . . . . ?
C1 N1 C13 C12 177.4(4) . . . . ?
C1 C2 C3 C4 2.3(7) . . . . ?
C1 C2 C3 C14 -177.9(4) . . . . ?
C2 C1 C10 C5 11.6(6) . . . . ?
C2 C1 C10 C9 -172.2(4) . . . . ?
C2 C3 C4 O3 -176.0(4) . . . . ?
C2 C3 C4 C5 6.5(6) . . . . ?
C3 C4 C5 C6 174.1(4) . . . . ?
C3 C4 C5 C10 -6.0(6) . . . . ?
C4 C5 C6 C7 179.0(4) . . . . ?
C4 C5 C10 C1 -3.5(6) . . . . ?
C4 C5 C10 C9 -179.7(4) . . . . ?
C5 C6 C7 C8 0.9(7) . . . . ?
C6 C5 C10 C1 176.4(4) . . . . ?
C6 C5 C10 C9 0.2(7) . . . . ?
C6 C7 C8 C9 -0.3(7) . . . . ?
C7 C8 C9 C10 -0.4(7) . . . . ?
C8 C9 C10 C1 -175.8(4) . . . . ?
C8 C9 C10 C5 0.4(7) . . . . ?
C10 C1 C2 O2 168.9(4) . . . . ?
C10 C1 C2 C3 -11.4(6) . . . . ?
C10 C5 C6 C7 -0.9(7) . . . . ?
C11 C12 C13 N1 -0.2(5) . . . . ?
C13 N1 N2 Ru1 -179.1(3) . . . . ?
C13 N1 N2 C11 -1.1(5) . . . . ?
C13 N1 C1 O1 142.5(5) . . . . ?
C13 N1 C1 C2 -104.1(5) . . . . ?
C13 N1 C1 C10 18.7(6) . . . . ?
C14 C3 C4 O3 4.2(7) . . . . ?
C14 C3 C4 C5 -173.2(4) . . . . ?
C15 C16 C17 Ru1 54.3(4) . . . . ?
C15 C16 C17 C18 1.2(7) . . . . ?
C16 C15 C20 Ru1 -53.3(4) . . . . ?
C16 C15 C20 C19 0.9(7) . . . . ?
C16 C15 C21 C22 50.5(6) . . . . ?
C16 C15 C21 C23 -71.9(6) . . . . ?
C16 C17 C18 Ru1 52.0(4) . . . . ?
C16 C17 C18 C19 -2.1(7) . . . . ?
C16 C17 C18 C24 173.2(4) . . . . ?
C17 C18 C19 Ru1 53.9(4) . . . . ?
C17 C18 C19 C20 2.5(7) . . . . ?
C18 C19 C20 Ru1 51.8(4) . . . . ?
C18 C19 C20 C15 -1.9(7) . . . . ?
C20 C15 C16 Ru1 53.6(4) . . . . ?
C20 C15 C16 C17 -0.6(7) . . . . ?
C20 C15 C21 C22 -126.5(5) . . . . ?
C20 C15 C21 C23 111.1(5) . . . . ?
C21 C15 C16 Ru1 -123.5(4) . . . . ?
C21 C15 C16 C17 -177.7(4) . . . . ?
C21 C15 C20 Ru1 123.8(4) . . . . ?
C21 C15 C20 C19 178.0(4) . . . . ?
C24 C18 C19 Ru1 -121.3(4) . . . . ?
C24 C18 C19 C20 -172.7(4) . . . . ?



####################################################################### 
# 
# 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_hege542_p-1
_database_code_depnum_ccdc_archive 'CCDC 1955182'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT094_hege542_p-1         
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       6.73 Report
RESPONSE: Strongest residual density very close to Ru.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
3-methyl-1-(4-methyl-1H-\kN2-pyrazol-1-yl)-4-oxo-1,4-dihydronaphthalene-1,2-bis(olato)-\kO1-\kO2)(\h6-p-cymene)ruthenium(II)
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H26 N2 O3 Ru'
_chemical_formula_sum            'C25 H26 N2 O3 Ru'
_chemical_formula_weight         503.55
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6758(2)
_cell_length_b                   14.2466(3)
_cell_length_c                   17.8729(4)
_cell_angle_alpha                71.6959(13)
_cell_angle_beta                 84.0849(14)
_cell_angle_gamma                72.7405(13)
_cell_volume                     2233.61(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8575
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.55
_cell_measurement_theta_min      2.604
_shelx_estimated_absorpt_T_max   0.866
_shelx_estimated_absorpt_T_min   0.756
_exptl_absorpt_coefficient_mu    5.914
_exptl_absorpt_correction_T_max  0.1163
_exptl_absorpt_correction_T_min  0.0245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0697 before and 0.0439 after correction. 
The Ratio of minimum to maximum transmission is 0.2107. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1032
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.025
_exptl_crystal_size_min          0.025
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15128
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         63.683
_diffrn_reflns_theta_min         2.604
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.886
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6129
_reflns_number_total             7170
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.842
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         7170
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1130P)²+3.2250P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1663
_refine_ls_wR_factor_ref         0.1754
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22A(H22A), C22B(H22B)
2.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A), C13A(H13A), C17A(H17A),
 C18A(H18A), C20A(H20A), C21A(H21A), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B),
 C11B(H11B), C13B(H13B), C17B(H17B), C18B(H18B), C20B(H20B), C21B(H21B)
2.c Idealised Me refined as rotating group:
 C14A(H14A,H14B,H14C), C15A(H15A,H15B,H15C), C23A(H23A,H23B,H23C), C24A(H24A,
 H24B,H24C), C25A(H25A,H25B,H25C), C14B(H14D,H14E,H14F), C15B(H15D,H15E,H15F),
 C23B(H23D,H23E,H23F), C24B(H24D,H24E,H24F), C25B(H25D,H25E,H25F)

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.000 152.3 35.0 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.36611(5) 0.99962(4) 0.87826(3) 0.05310(19) Uani 1 1 d . . . . .
O1A O 0.5652(5) 0.8907(3) 0.8853(2) 0.0522(10) Uani 1 1 d . . . . .
O2A O 0.5121(4) 1.0892(3) 0.8365(3) 0.0516(10) Uani 1 1 d . . . . .
O3A O 0.9763(4) 1.0516(3) 0.7217(3) 0.0551(10) Uani 1 1 d . . . . .
N1A N 0.5380(5) 0.9421(4) 0.7508(3) 0.0468(11) Uani 1 1 d . . . . .
N2A N 0.3963(5) 0.9805(4) 0.7653(3) 0.0467(11) Uani 1 1 d . . . . .
C1A C 0.6358(7) 0.9283(5) 0.8179(4) 0.0517(14) Uani 1 1 d . . . . .
C2A C 0.6323(7) 1.0391(5) 0.8114(4) 0.0495(13) Uani 1 1 d . . . . .
C3A C 0.7465(6) 1.0795(5) 0.7824(3) 0.0462(12) Uani 1 1 d . . . . .
C4A C 0.8767(7) 1.0164(5) 0.7553(4) 0.0478(13) Uani 1 1 d . . . . .
C5A C 0.8940(7) 0.9027(5) 0.7725(4) 0.0507(14) Uani 1 1 d . . . . .
C6A C 1.0277(7) 0.8386(5) 0.7592(4) 0.0531(14) Uani 1 1 d . . . . .
H6A H 1.1047 0.8675 0.7368 0.064 Uiso 1 1 calc R . . . .
C7A C 1.0497(8) 0.7335(6) 0.7780(5) 0.0628(17) Uani 1 1 d . . . . .
H7A H 1.1415 0.6903 0.7689 0.075 Uiso 1 1 calc R . . . .
C8A C 0.9355(8) 0.6911(5) 0.8107(4) 0.0600(16) Uani 1 1 d . . . . .
H8A H 0.9495 0.6190 0.8233 0.072 Uiso 1 1 calc R . . . .
C9A C 0.8034(8) 0.7540(5) 0.8244(4) 0.0568(15) Uani 1 1 d . . . . .
H9A H 0.7265 0.7250 0.8470 0.068 Uiso 1 1 calc R . . . .
C10A C 0.7817(7) 0.8597(5) 0.8055(4) 0.0491(13) Uani 1 1 d . . . . .
C11A C 0.3234(7) 0.9820(4) 0.7058(3) 0.0461(13) Uani 1 1 d . . . . .
H11A H 0.2209 1.0043 0.7016 0.055 Uiso 1 1 calc R . . . .
C12A C 0.4194(7) 0.9461(4) 0.6500(3) 0.0458(13) Uani 1 1 d . . . . .
C13A C 0.5563(6) 0.9215(4) 0.6819(3) 0.0437(12) Uani 1 1 d . . . . .
H13A H 0.6463 0.8948 0.6587 0.052 Uiso 1 1 calc R . . . .
C14A C 0.3842(7) 0.9308(5) 0.5758(4) 0.0516(14) Uani 1 1 d . . . . .
H14A H 0.3740 0.9949 0.5325 0.077 Uiso 1 1 calc GR . . . .
H14B H 0.2933 0.9118 0.5831 0.077 Uiso 1 1 calc GR . . . .
H14C H 0.4623 0.8758 0.5632 0.077 Uiso 1 1 calc GR . . . .
C15A C 0.7411(7) 1.1870(5) 0.7775(4) 0.0515(14) Uani 1 1 d . . . . .
H15A H 0.7949 1.1860 0.8214 0.077 Uiso 1 1 calc GR . . . .
H15B H 0.6402 1.2271 0.7803 0.077 Uiso 1 1 calc GR . . . .
H15C H 0.7847 1.2184 0.7275 0.077 Uiso 1 1 calc GR . . . .
C16A C 0.2294(8) 0.9096(6) 0.9480(5) 0.068(2) Uani 1 1 d . . . . .
C17A C 0.1465(8) 0.9922(7) 0.8884(4) 0.0666(19) Uani 1 1 d . . . . .
H17A H 0.0933 0.9764 0.8545 0.080 Uiso 1 1 calc R . . . .
C18A C 0.1377(8) 1.0942(7) 0.8760(5) 0.0695(19) Uani 1 1 d . . . . .
H18A H 0.0779 1.1461 0.8354 0.083 Uiso 1 1 calc R . . . .
C19A C 0.2158(8) 1.1216(7) 0.9227(4) 0.0669(19) Uani 1 1 d . . . . .
C20A C 0.3000(7) 1.0402(6) 0.9866(4) 0.0546(15) Uani 1 1 d . . . . .
H20A H 0.3509 1.0576 1.0206 0.066 Uiso 1 1 calc R . . . .
C21A C 0.3079(8) 0.9378(6) 0.9989(4) 0.0632(18) Uani 1 1 d . . . . .
H21A H 0.3646 0.8859 1.0407 0.076 Uiso 1 1 calc R . . . .
C22A C 0.2377(11) 0.8002(7) 0.9561(6) 0.085(3) Uani 1 1 d . . . . .
H22A H 0.2397 0.7954 0.9013 0.103 Uiso 1 1 calc R . . . .
C23A C 0.3729(10) 0.7255(6) 0.9945(6) 0.082(2) Uani 1 1 d . . . . .
H23A H 0.4565 0.7494 0.9698 0.122 Uiso 1 1 calc GR . . . .
H23B H 0.3823 0.6579 0.9883 0.122 Uiso 1 1 calc GR . . . .
H23C H 0.3691 0.7198 1.0507 0.122 Uiso 1 1 calc GR . . . .
C24A C 0.1004(11) 0.7750(8) 0.9954(7) 0.099(3) Uani 1 1 d . . . . .
H24A H 0.0953 0.7767 1.0500 0.149 Uiso 1 1 calc GR . . . .
H24B H 0.1019 0.7062 0.9948 0.149 Uiso 1 1 calc GR . . . .
H24C H 0.0158 0.8259 0.9667 0.149 Uiso 1 1 calc GR . . . .
C25A C 0.2283(10) 1.2297(6) 0.9055(5) 0.081(2) Uani 1 1 d . . . . .
H25A H 0.3197 1.2268 0.9265 0.121 Uiso 1 1 calc GR . . . .
H25B H 0.1472 1.2695 0.9305 0.121 Uiso 1 1 calc GR . . . .
H25C H 0.2263 1.2628 0.8484 0.121 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.60694(5) 0.65960(3) 0.45658(3) 0.04418(17) Uani 1 1 d . . . . .
O1B O 0.5354(4) 0.6402(3) 0.5712(2) 0.0478(9) Uani 1 1 d . . . . .
O2B O 0.7637(5) 0.5258(3) 0.5193(2) 0.0493(9) Uani 1 1 d . . . . .
O3B O 0.9303(5) 0.3658(4) 0.7792(3) 0.0629(11) Uani 1 1 d . . . . .
N1B N 0.7331(5) 0.6954(4) 0.5794(3) 0.0479(11) Uani 1 1 d . . . . .
N2B N 0.7280(5) 0.7309(4) 0.5002(3) 0.0460(11) Uani 1 1 d . . . . .
C1B C 0.6590(7) 0.6091(5) 0.6140(4) 0.0486(13) Uani 1 1 d . . . . .
C2B C 0.7664(6) 0.5181(4) 0.5932(4) 0.0473(13) Uani 1 1 d . . . . .
C3B C 0.8561(7) 0.4378(5) 0.6465(4) 0.0508(14) Uani 1 1 d . . . . .
C4B C 0.8452(7) 0.4330(5) 0.7285(4) 0.0540(15) Uani 1 1 d . . . . .
C5B C 0.7245(7) 0.5099(5) 0.7541(4) 0.0515(14) Uani 1 1 d . . . . .
C6B C 0.6977(9) 0.4975(6) 0.8342(4) 0.0647(17) Uani 1 1 d . . . . .
H6B H 0.7576 0.4406 0.8718 0.078 Uiso 1 1 calc R . . . .
C7B C 0.5858(9) 0.5663(6) 0.8598(4) 0.0671(18) Uani 1 1 d . . . . .
H7B H 0.5700 0.5572 0.9146 0.081 Uiso 1 1 calc R . . . .
C8B C 0.4968(8) 0.6484(5) 0.8062(4) 0.0600(16) Uani 1 1 d . . . . .
H8B H 0.4191 0.6953 0.8242 0.072 Uiso 1 1 calc R . . . .
C9B C 0.5203(7) 0.6626(5) 0.7262(4) 0.0551(15) Uani 1 1 d . . . . .
H9B H 0.4594 0.7194 0.6891 0.066 Uiso 1 1 calc R . . . .
C10B C 0.6323(7) 0.5940(5) 0.7008(4) 0.0501(14) Uani 1 1 d . . . . .
C11B C 0.8029(6) 0.8003(4) 0.4799(4) 0.0481(13) Uani 1 1 d . . . . .
H11B H 0.8161 0.8395 0.4272 0.058 Uiso 1 1 calc R . . . .
C12B C 0.8595(6) 0.8080(4) 0.5459(4) 0.0485(13) Uani 1 1 d . . . . .
C13B C 0.8120(7) 0.7388(4) 0.6081(4) 0.0506(14) Uani 1 1 d . . . . .
H13B H 0.8319 0.7244 0.6621 0.061 Uiso 1 1 calc R . . . .
C14B C 0.9468(7) 0.8781(5) 0.5480(4) 0.0555(15) Uani 1 1 d . . . . .
H14D H 0.9740 0.9121 0.4941 0.083 Uiso 1 1 calc GR . . . .
H14E H 1.0344 0.8379 0.5788 0.083 Uiso 1 1 calc GR . . . .
H14F H 0.8891 0.9303 0.5723 0.083 Uiso 1 1 calc GR . . . .
C15B C 0.9647(7) 0.3548(5) 0.6197(4) 0.0561(15) Uani 1 1 d . . . . .
H15D H 0.9167 0.3300 0.5873 0.084 Uiso 1 1 calc GR . . . .
H15E H 1.0074 0.2977 0.6658 0.084 Uiso 1 1 calc GR . . . .
H15F H 1.0410 0.3825 0.5887 0.084 Uiso 1 1 calc GR . . . .
C16B C 0.6362(7) 0.6211(5) 0.3445(4) 0.0485(13) Uani 1 1 d . . . . .
C17B C 0.6312(7) 0.7244(5) 0.3288(4) 0.0499(13) Uani 1 1 d . . . . .
H17B H 0.7058 0.7499 0.2982 0.060 Uiso 1 1 calc R . . . .
C18B C 0.5138(7) 0.7921(4) 0.3589(3) 0.0488(13) Uani 1 1 d . . . . .
H18B H 0.5123 0.8620 0.3485 0.059 Uiso 1 1 calc R . . . .
C19B C 0.4013(6) 0.7569(5) 0.4034(4) 0.0481(13) Uani 1 1 d . . . . .
C20B C 0.4073(7) 0.6517(5) 0.4183(4) 0.0476(13) Uani 1 1 d . . . . .
H20B H 0.3318 0.6264 0.4482 0.057 Uiso 1 1 calc R . . . .
C21B C 0.5220(7) 0.5843(5) 0.3902(4) 0.0493(13) Uani 1 1 d . . . . .
H21B H 0.5240 0.5141 0.4014 0.059 Uiso 1 1 calc R . . . .
C22B C 0.7573(8) 0.5497(5) 0.3098(4) 0.0594(16) Uani 1 1 d . . . . .
H22B H 0.8365 0.5836 0.2908 0.071 Uiso 1 1 calc R . . . .
C23B C 0.8218(9) 0.4441(6) 0.3681(5) 0.0705(19) Uani 1 1 d . . . . .
H23D H 0.8632 0.4526 0.4126 0.106 Uiso 1 1 calc GR . . . .
H23E H 0.8979 0.4025 0.3417 0.106 Uiso 1 1 calc GR . . . .
H23F H 0.7458 0.4094 0.3875 0.106 Uiso 1 1 calc GR . . . .
C24B C 0.6961(8) 0.5381(5) 0.2385(4) 0.0629(17) Uani 1 1 d . . . . .
H24D H 0.6337 0.4921 0.2568 0.094 Uiso 1 1 calc GR . . . .
H24E H 0.7759 0.5091 0.2067 0.094 Uiso 1 1 calc GR . . . .
H24F H 0.6395 0.6058 0.2066 0.094 Uiso 1 1 calc GR . . . .
C25B C 0.2810(8) 0.8261(5) 0.4373(4) 0.0584(15) Uani 1 1 d . . . . .
H25D H 0.2629 0.7896 0.4921 0.088 Uiso 1 1 calc GR . . . .
H25E H 0.1931 0.8464 0.4065 0.088 Uiso 1 1 calc GR . . . .
H25F H 0.3085 0.8878 0.4354 0.088 Uiso 1 1 calc GR . . . .


_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
Ru1A O1A 2.071(5) . ?
Ru1A O2A 2.107(4) . ?
Ru1A N2A 2.101(5) . ?
Ru1A C16A 2.148(6) . ?
Ru1A C17A 2.145(7) . ?
Ru1A C18A 2.218(8) . ?
Ru1A C19A 2.212(7) . ?
Ru1A C20A 2.172(6) . ?
Ru1A C21A 2.143(7) . ?
O1A C1A 1.359(8) . ?
O2A C2A 1.290(8) . ?
O3A C4A 1.233(7) . ?
N1A N2A 1.349(7) . ?
N1A C1A 1.531(8) . ?
N1A C13A 1.336(8) . ?
N2A C11A 1.326(8) . ?
C1A C2A 1.538(9) . ?
C1A C10A 1.499(9) . ?
C2A C3A 1.375(9) . ?
C3A C4A 1.451(9) . ?
C3A C15A 1.490(8) . ?
C4A C5A 1.511(9) . ?
C5A C6A 1.391(9) . ?
C5A C10A 1.393(9) . ?
C6A C7A 1.383(10) . ?
C7A C8A 1.403(10) . ?
C8A C9A 1.375(10) . ?
C9A C10A 1.390(9) . ?
C11A C12A 1.403(9) . ?
C12A C13A 1.399(8) . ?
C12A C14A 1.496(8) . ?
C16A C17A 1.412(12) . ?
C16A C21A 1.456(11) . ?
C16A C22A 1.497(11) . ?
C17A C18A 1.377(12) . ?
C18A C19A 1.389(11) . ?
C19A C20A 1.452(11) . ?
C19A C25A 1.512(12) . ?
C20A C21A 1.385(10) . ?
C22A C23A 1.489(14) . ?
C22A C24A 1.523(12) . ?
Ru1B O1B 2.053(4) . ?
Ru1B O2B 2.117(4) . ?
Ru1B N2B 2.098(5) . ?
Ru1B C16B 2.209(6) . ?
Ru1B C17B 2.194(6) . ?
Ru1B C18B 2.161(6) . ?
Ru1B C19B 2.171(6) . ?
Ru1B C20B 2.159(6) . ?
Ru1B C21B 2.182(6) . ?
O1B C1B 1.368(8) . ?
O2B C2B 1.293(7) . ?
O3B C4B 1.247(8) . ?
N1B N2B 1.346(7) . ?
N1B C1B 1.537(7) . ?
N1B C13B 1.337(8) . ?
N2B C11B 1.333(8) . ?
C1B C2B 1.525(9) . ?
C1B C10B 1.503(9) . ?
C2B C3B 1.366(9) . ?
C3B C4B 1.441(10) . ?
C3B C15B 1.498(9) . ?
C4B C5B 1.490(10) . ?
C5B C6B 1.392(10) . ?
C5B C10B 1.402(9) . ?
C6B C7B 1.376(11) . ?
C7B C8B 1.376(11) . ?
C8B C9B 1.385(10) . ?
C9B C10B 1.372(9) . ?
C11B C12B 1.398(9) . ?
C12B C13B 1.376(9) . ?
C12B C14B 1.498(8) . ?
C16B C17B 1.396(9) . ?
C16B C21B 1.432(9) . ?
C16B C22B 1.527(9) . ?
C17B C18B 1.436(9) . ?
C18B C19B 1.401(9) . ?
C19B C20B 1.422(8) . ?
C19B C25B 1.497(9) . ?
C20B C21B 1.401(9) . ?
C22B C23B 1.526(11) . ?
C22B C24B 1.532(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
O1A Ru1A O2A 76.61(17) . . ?
O1A Ru1A N2A 76.46(18) . . ?
O1A Ru1A C16A 102.4(3) . . ?
O1A Ru1A C17A 133.8(3) . . ?
O1A Ru1A C18A 170.5(3) . . ?
O1A Ru1A C19A 148.7(2) . . ?
O1A Ru1A C20A 113.7(2) . . ?
O1A Ru1A C21A 94.6(3) . . ?
O2A Ru1A C16A 166.1(2) . . ?
O2A Ru1A C17A 148.0(3) . . ?
O2A Ru1A C18A 112.8(3) . . ?
O2A Ru1A C19A 91.4(2) . . ?
O2A Ru1A C20A 98.0(2) . . ?
O2A Ru1A C21A 126.5(2) . . ?
N2A Ru1A O2A 83.43(17) . . ?
N2A Ru1A C16A 109.9(2) . . ?
N2A Ru1A C17A 93.8(2) . . ?
N2A Ru1A C18A 102.7(2) . . ?
N2A Ru1A C19A 131.5(3) . . ?
N2A Ru1A C20A 169.8(2) . . ?
N2A Ru1A C21A 146.5(2) . . ?
C16A Ru1A C18A 68.8(3) . . ?
C16A Ru1A C19A 82.5(3) . . ?
C16A Ru1A C20A 69.5(3) . . ?
C17A Ru1A C16A 38.4(3) . . ?
C17A Ru1A C18A 36.7(3) . . ?
C17A Ru1A C19A 66.8(3) . . ?
C17A Ru1A C20A 79.7(3) . . ?
C19A Ru1A C18A 36.6(3) . . ?
C20A Ru1A C18A 67.4(3) . . ?
C20A Ru1A C19A 38.7(3) . . ?
C21A Ru1A C16A 39.7(3) . . ?
C21A Ru1A C17A 69.0(3) . . ?
C21A Ru1A C18A 80.8(3) . . ?
C21A Ru1A C19A 69.2(3) . . ?
C21A Ru1A C20A 37.4(3) . . ?
C1A O1A Ru1A 104.5(4) . . ?
C2A O2A Ru1A 112.5(4) . . ?
N2A N1A C1A 113.3(5) . . ?
C13A N1A N2A 110.5(5) . . ?
C13A N1A C1A 136.2(5) . . ?
N1A N2A Ru1A 110.4(4) . . ?
C11A N2A Ru1A 141.7(4) . . ?
C11A N2A N1A 107.3(5) . . ?
O1A C1A N1A 105.3(5) . . ?
O1A C1A C2A 108.3(5) . . ?
O1A C1A C10A 115.4(5) . . ?
N1A C1A C2A 103.5(5) . . ?
C10A C1A N1A 107.9(5) . . ?
C10A C1A C2A 115.3(5) . . ?
O2A C2A C1A 112.9(5) . . ?
O2A C2A C3A 124.0(6) . . ?
C3A C2A C1A 123.1(6) . . ?
C2A C3A C4A 119.4(5) . . ?
C2A C3A C15A 122.1(6) . . ?
C4A C3A C15A 118.4(5) . . ?
O3A C4A C3A 122.1(5) . . ?
O3A C4A C5A 118.9(5) . . ?
C3A C4A C5A 118.9(5) . . ?
C6A C5A C4A 119.1(5) . . ?
C6A C5A C10A 119.2(6) . . ?
C10A C5A C4A 121.6(6) . . ?
C7A C6A C5A 120.8(6) . . ?
C6A C7A C8A 119.5(7) . . ?
C9A C8A C7A 119.9(6) . . ?
C8A C9A C10A 120.4(6) . . ?
C5A C10A C1A 119.7(5) . . ?
C9A C10A C1A 120.1(6) . . ?
C9A C10A C5A 120.2(6) . . ?
N2A C11A C12A 110.2(5) . . ?
C11A C12A C14A 128.2(6) . . ?
C13A C12A C11A 104.1(5) . . ?
C13A C12A C14A 127.5(5) . . ?
N1A C13A C12A 107.9(5) . . ?
C17A C16A Ru1A 70.7(4) . . ?
C17A C16A C21A 115.7(7) . . ?
C17A C16A C22A 121.3(8) . . ?
C21A C16A Ru1A 70.0(4) . . ?
C21A C16A C22A 122.9(8) . . ?
C22A C16A Ru1A 127.9(5) . . ?
C16A C17A Ru1A 70.9(4) . . ?
C18A C17A Ru1A 74.5(4) . . ?
C18A C17A C16A 124.4(7) . . ?
C17A C18A Ru1A 68.7(4) . . ?
C17A C18A C19A 120.2(8) . . ?
C19A C18A Ru1A 71.5(4) . . ?
C18A C19A Ru1A 72.0(4) . . ?
C18A C19A C20A 118.0(7) . . ?
C18A C19A C25A 123.1(8) . . ?
C20A C19A Ru1A 69.2(4) . . ?
C20A C19A C25A 118.7(7) . . ?
C25A C19A Ru1A 125.2(5) . . ?
C19A C20A Ru1A 72.1(4) . . ?
C21A C20A Ru1A 70.2(4) . . ?
C21A C20A C19A 121.5(6) . . ?
C16A C21A Ru1A 70.3(4) . . ?
C20A C21A Ru1A 72.4(4) . . ?
C20A C21A C16A 120.1(7) . . ?
C16A C22A C24A 110.1(7) . . ?
C23A C22A C16A 113.1(8) . . ?
C23A C22A C24A 113.5(9) . . ?
O1B Ru1B O2B 77.31(16) . . ?
O1B Ru1B N2B 76.88(17) . . ?
O1B Ru1B C16B 152.86(19) . . ?
O1B Ru1B C17B 162.6(2) . . ?
O1B Ru1B C18B 124.1(2) . . ?
O1B Ru1B C19B 95.8(2) . . ?
O1B Ru1B C20B 92.9(2) . . ?
O1B Ru1B C21B 115.9(2) . . ?
O2B Ru1B C16B 95.5(2) . . ?
O2B Ru1B C17B 119.9(2) . . ?
O2B Ru1B C18B 157.6(2) . . ?
O2B Ru1B C19B 159.3(2) . . ?
O2B Ru1B C20B 121.66(19) . . ?
O2B Ru1B C21B 96.2(2) . . ?
N2B Ru1B O2B 81.51(17) . . ?
N2B Ru1B C16B 128.5(2) . . ?
N2B Ru1B C17B 101.7(2) . . ?
N2B Ru1B C18B 96.2(2) . . ?
N2B Ru1B C19B 116.3(2) . . ?
N2B Ru1B C20B 152.4(2) . . ?
N2B Ru1B C21B 166.4(2) . . ?
C17B Ru1B C16B 37.0(2) . . ?
C18B Ru1B C16B 68.3(2) . . ?
C18B Ru1B C17B 38.5(2) . . ?
C18B Ru1B C19B 37.7(2) . . ?
C18B Ru1B C21B 80.8(2) . . ?
C19B Ru1B C16B 81.6(2) . . ?
C19B Ru1B C17B 69.0(2) . . ?
C19B Ru1B C21B 69.0(2) . . ?
C20B Ru1B C16B 68.4(2) . . ?
C20B Ru1B C17B 80.4(2) . . ?
C20B Ru1B C18B 68.1(2) . . ?
C20B Ru1B C19B 38.4(2) . . ?
C20B Ru1B C21B 37.7(2) . . ?
C21B Ru1B C16B 38.1(2) . . ?
C21B Ru1B C17B 67.7(2) . . ?
C1B O1B Ru1B 104.5(3) . . ?
C2B O2B Ru1B 112.4(4) . . ?
N2B N1B C1B 112.9(4) . . ?
C13B N1B N2B 111.3(5) . . ?
C13B N1B C1B 135.6(5) . . ?
N1B N2B Ru1B 110.5(3) . . ?
C11B N2B Ru1B 144.3(4) . . ?
C11B N2B N1B 105.2(5) . . ?
O1B C1B N1B 104.9(5) . . ?
O1B C1B C2B 109.9(5) . . ?
O1B C1B C10B 113.9(5) . . ?
C2B C1B N1B 102.3(5) . . ?
C10B C1B N1B 109.7(5) . . ?
C10B C1B C2B 114.9(5) . . ?
O2B C2B C1B 112.4(5) . . ?
O2B C2B C3B 123.8(6) . . ?
C3B C2B C1B 123.8(6) . . ?
C2B C3B C4B 119.7(6) . . ?
C2B C3B C15B 120.1(6) . . ?
C4B C3B C15B 120.2(6) . . ?
O3B C4B C3B 122.8(6) . . ?
O3B C4B C5B 118.7(6) . . ?
C3B C4B C5B 118.4(6) . . ?
C6B C5B C4B 119.6(6) . . ?
C6B C5B C10B 117.6(6) . . ?
C10B C5B C4B 122.8(6) . . ?
C7B C6B C5B 121.0(7) . . ?
C6B C7B C8B 120.3(7) . . ?
C7B C8B C9B 120.0(7) . . ?
C10B C9B C8B 119.6(7) . . ?
C5B C10B C1B 118.7(6) . . ?
C9B C10B C1B 119.9(6) . . ?
C9B C10B C5B 121.5(6) . . ?
N2B C11B C12B 111.5(6) . . ?
C11B C12B C14B 127.8(6) . . ?
C13B C12B C11B 103.7(5) . . ?
C13B C12B C14B 128.4(6) . . ?
N1B C13B C12B 108.3(5) . . ?
C17B C16B Ru1B 71.0(3) . . ?
C17B C16B C21B 119.1(6) . . ?
C17B C16B C22B 120.5(6) . . ?
C21B C16B Ru1B 70.0(3) . . ?
C21B C16B C22B 120.3(5) . . ?
C22B C16B Ru1B 134.0(5) . . ?
C16B C17B Ru1B 72.1(4) . . ?
C16B C17B C18B 120.2(5) . . ?
C18B C17B Ru1B 69.5(3) . . ?
C17B C18B Ru1B 72.0(3) . . ?
C19B C18B Ru1B 71.5(3) . . ?
C19B C18B C17B 121.2(5) . . ?
C18B C19B Ru1B 70.7(3) . . ?
C18B C19B C20B 118.0(5) . . ?
C18B C19B C25B 121.5(6) . . ?
C20B C19B Ru1B 70.4(3) . . ?
C20B C19B C25B 120.5(6) . . ?
C25B C19B Ru1B 128.1(4) . . ?
C19B C20B Ru1B 71.3(3) . . ?
C21B C20B Ru1B 72.1(3) . . ?
C21B C20B C19B 121.6(5) . . ?
C16B C21B Ru1B 72.0(3) . . ?
C20B C21B Ru1B 70.3(3) . . ?
C20B C21B C16B 120.0(5) . . ?
C16B C22B C24B 107.6(6) . . ?
C23B C22B C16B 114.1(6) . . ?
C23B C22B C24B 110.4(6) . . ?

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
Ru1A O1A C1A N1A -57.4(5) . . . . ?
Ru1A O1A C1A C2A 52.9(5) . . . . ?
Ru1A O1A C1A C10A -176.2(4) . . . . ?
Ru1A O2A C2A C1A 0.7(6) . . . . ?
Ru1A O2A C2A C3A -178.8(5) . . . . ?
Ru1A N2A C11A C12A -171.0(5) . . . . ?
Ru1A C16A C17A C18A -54.6(6) . . . . ?
Ru1A C16A C21A C20A 54.6(5) . . . . ?
Ru1A C16A C22A C23A 65.1(11) . . . . ?
Ru1A C16A C22A C24A -166.7(7) . . . . ?
Ru1A C17A C18A C19A -51.6(6) . . . . ?
Ru1A C18A C19A C20A -53.4(5) . . . . ?
Ru1A C18A C19A C25A 120.7(7) . . . . ?
Ru1A C19A C20A C21A -52.0(6) . . . . ?
Ru1A C20A C21A C16A -53.7(5) . . . . ?
O1A C1A C2A O2A -37.0(7) . . . . ?
O1A C1A C2A C3A 142.6(6) . . . . ?
O1A C1A C10A C5A -141.8(6) . . . . ?
O1A C1A C10A C9A 40.3(8) . . . . ?
O2A C2A C3A C4A -179.7(5) . . . . ?
O2A C2A C3A C15A 0.1(9) . . . . ?
O3A C4A C5A C6A 8.0(9) . . . . ?
O3A C4A C5A C10A -175.6(6) . . . . ?
N1A N2A C11A C12A -1.4(6) . . . . ?
N1A C1A C2A O2A 74.5(6) . . . . ?
N1A C1A C2A C3A -106.0(6) . . . . ?
N1A C1A C10A C5A 100.7(6) . . . . ?
N1A C1A C10A C9A -77.1(7) . . . . ?
N2A N1A C1A O1A 40.8(6) . . . . ?
N2A N1A C1A C2A -72.8(6) . . . . ?
N2A N1A C1A C10A 164.6(5) . . . . ?
N2A N1A C13A C12A -0.9(6) . . . . ?
N2A C11A C12A C13A 0.8(6) . . . . ?
N2A C11A C12A C14A 177.3(6) . . . . ?
C1A N1A N2A Ru1A -2.7(5) . . . . ?
C1A N1A N2A C11A -175.8(5) . . . . ?
C1A N1A C13A C12A 175.4(6) . . . . ?
C1A C2A C3A C4A 0.8(9) . . . . ?
C1A C2A C3A C15A -179.4(5) . . . . ?
C2A C1A C10A C5A -14.3(8) . . . . ?
C2A C1A C10A C9A 167.8(6) . . . . ?
C2A C3A C4A O3A 172.6(6) . . . . ?
C2A C3A C4A C5A -10.5(8) . . . . ?
C3A C4A C5A C6A -169.0(6) . . . . ?
C3A C4A C5A C10A 7.4(9) . . . . ?
C4A C5A C6A C7A 176.6(6) . . . . ?
C4A C5A C10A C1A 5.5(9) . . . . ?
C4A C5A C10A C9A -176.6(6) . . . . ?
C5A C6A C7A C8A 0.3(10) . . . . ?
C6A C5A C10A C1A -178.1(5) . . . . ?
C6A C5A C10A C9A -0.3(9) . . . . ?
C6A C7A C8A C9A -0.6(11) . . . . ?
C7A C8A C9A C10A 0.6(10) . . . . ?
C8A C9A C10A C1A 177.7(6) . . . . ?
C8A C9A C10A C5A -0.1(10) . . . . ?
C10A C1A C2A O2A -168.0(5) . . . . ?
C10A C1A C2A C3A 11.5(8) . . . . ?
C10A C5A C6A C7A 0.2(9) . . . . ?
C11A C12A C13A N1A 0.1(6) . . . . ?
C13A N1A N2A Ru1A 174.6(4) . . . . ?
C13A N1A N2A C11A 1.5(6) . . . . ?
C13A N1A C1A O1A -135.5(7) . . . . ?
C13A N1A C1A C2A 110.9(7) . . . . ?
C13A N1A C1A C10A -11.7(9) . . . . ?
C14A C12A C13A N1A -176.4(6) . . . . ?
C15A C3A C4A O3A -7.2(9) . . . . ?
C15A C3A C4A C5A 169.8(5) . . . . ?
C16A C17A C18A Ru1A 53.0(6) . . . . ?
C16A C17A C18A C19A 1.4(11) . . . . ?
C17A C16A C21A Ru1A -55.5(5) . . . . ?
C17A C16A C21A C20A -0.9(9) . . . . ?
C17A C16A C22A C23A 154.1(7) . . . . ?
C17A C16A C22A C24A -77.7(10) . . . . ?
C17A C18A C19A Ru1A 50.4(6) . . . . ?
C17A C18A C19A C20A -3.0(10) . . . . ?
C17A C18A C19A C25A 171.1(7) . . . . ?
C18A C19A C20A Ru1A 54.7(6) . . . . ?
C18A C19A C20A C21A 2.7(10) . . . . ?
C19A C20A C21A Ru1A 52.9(6) . . . . ?
C19A C20A C21A C16A -0.7(10) . . . . ?
C21A C16A C17A Ru1A 55.2(5) . . . . ?
C21A C16A C17A C18A 0.6(10) . . . . ?
C21A C16A C22A C23A -24.2(11) . . . . ?
C21A C16A C22A C24A 104.0(10) . . . . ?
C22A C16A C17A Ru1A -123.3(7) . . . . ?
C22A C16A C17A C18A -177.8(7) . . . . ?
C22A C16A C21A Ru1A 122.9(7) . . . . ?
C22A C16A C21A C20A 177.5(7) . . . . ?
C25A C19A C20A Ru1A -119.6(6) . . . . ?
C25A C19A C20A C21A -171.7(6) . . . . ?
Ru1B O1B C1B N1B 57.7(4) . . . . ?
Ru1B O1B C1B C2B -51.7(5) . . . . ?
Ru1B O1B C1B C10B 177.7(4) . . . . ?
Ru1B O2B C2B C1B -1.7(6) . . . . ?
Ru1B O2B C2B C3B 178.8(5) . . . . ?
Ru1B N2B C11B C12B -179.6(5) . . . . ?
Ru1B C16B C17B C18B -52.1(5) . . . . ?
Ru1B C16B C21B C20B 53.3(5) . . . . ?
Ru1B C16B C22B C23B 43.7(9) . . . . ?
Ru1B C16B C22B C24B 166.5(5) . . . . ?
Ru1B C17B C18B C19B -54.1(5) . . . . ?
Ru1B C18B C19B C20B -53.9(5) . . . . ?
Ru1B C18B C19B C25B 123.5(6) . . . . ?
Ru1B C19B C20B C21B -53.9(5) . . . . ?
Ru1B C20B C21B C16B -54.1(5) . . . . ?
O1B C1B C2B O2B 36.7(6) . . . . ?
O1B C1B C2B C3B -143.7(6) . . . . ?
O1B C1B C10B C5B 140.1(5) . . . . ?
O1B C1B C10B C9B -40.7(7) . . . . ?
O2B C2B C3B C4B -176.3(5) . . . . ?
O2B C2B C3B C15B 3.3(9) . . . . ?
O3B C4B C5B C6B -8.3(9) . . . . ?
O3B C4B C5B C10B 173.6(6) . . . . ?
N1B N2B C11B C12B 1.4(6) . . . . ?
N1B C1B C2B O2B -74.4(6) . . . . ?
N1B C1B C2B C3B 105.1(6) . . . . ?
N1B C1B C10B C5B -102.7(6) . . . . ?
N1B C1B C10B C9B 76.6(7) . . . . ?
N2B N1B C1B O1B -41.6(6) . . . . ?
N2B N1B C1B C2B 73.2(6) . . . . ?
N2B N1B C1B C10B -164.4(5) . . . . ?
N2B N1B C13B C12B 1.3(7) . . . . ?
N2B C11B C12B C13B -0.6(7) . . . . ?
N2B C11B C12B C14B -178.7(6) . . . . ?
C1B N1B N2B Ru1B 3.9(6) . . . . ?
C1B N1B N2B C11B -176.7(5) . . . . ?
C1B N1B C13B C12B 174.8(6) . . . . ?
C1B C2B C3B C4B 4.2(9) . . . . ?
C1B C2B C3B C15B -176.3(5) . . . . ?
C2B C1B C10B C5B 11.9(8) . . . . ?
C2B C1B C10B C9B -168.8(5) . . . . ?
C2B C3B C4B O3B -174.9(6) . . . . ?
C2B C3B C4B C5B 6.9(8) . . . . ?
C3B C4B C5B C6B 170.0(6) . . . . ?
C3B C4B C5B C10B -8.1(9) . . . . ?
C4B C5B C6B C7B -179.1(6) . . . . ?
C4B C5B C10B C1B -1.9(8) . . . . ?
C4B C5B C10B C9B 178.8(5) . . . . ?
C5B C6B C7B C8B 0.9(11) . . . . ?
C6B C5B C10B C1B 179.9(5) . . . . ?
C6B C5B C10B C9B 0.7(9) . . . . ?
C6B C7B C8B C9B -0.6(11) . . . . ?
C7B C8B C9B C10B 0.4(10) . . . . ?
C8B C9B C10B C1B -179.7(5) . . . . ?
C8B C9B C10B C5B -0.5(9) . . . . ?
C10B C1B C2B O2B 166.8(5) . . . . ?
C10B C1B C2B C3B -13.7(8) . . . . ?
C10B C5B C6B C7B -0.9(10) . . . . ?
C11B C12B C13B N1B -0.4(7) . . . . ?
C13B N1B N2B Ru1B 178.9(4) . . . . ?
C13B N1B N2B C11B -1.7(6) . . . . ?
C13B N1B C1B O1B 145.0(7) . . . . ?
C13B N1B C1B C2B -100.2(7) . . . . ?
C13B N1B C1B C10B 22.2(9) . . . . ?
C14B C12B C13B N1B 177.6(6) . . . . ?
C15B C3B C4B O3B 5.5(9) . . . . ?
C15B C3B C4B C5B -172.7(5) . . . . ?
C16B C17B C18B Ru1B 53.3(5) . . . . ?
C16B C17B C18B C19B -0.8(9) . . . . ?
C17B C16B C21B Ru1B -53.1(5) . . . . ?
C17B C16B C21B C20B 0.1(9) . . . . ?
C17B C16B C22B C23B 136.1(7) . . . . ?
C17B C16B C22B C24B -101.1(7) . . . . ?
C17B C18B C19B Ru1B 54.4(5) . . . . ?
C17B C18B C19B C20B 0.4(8) . . . . ?
C17B C18B C19B C25B 177.9(6) . . . . ?
C18B C19B C20B Ru1B 54.1(5) . . . . ?
C18B C19B C20B C21B 0.3(9) . . . . ?
C19B C20B C21B Ru1B 53.5(5) . . . . ?
C19B C20B C21B C16B -0.6(9) . . . . ?
C21B C16B C17B Ru1B 52.7(5) . . . . ?
C21B C16B C17B C18B 0.5(9) . . . . ?
C21B C16B C22B C23B -47.0(9) . . . . ?
C21B C16B C22B C24B 75.8(7) . . . . ?
C22B C16B C17B Ru1B -130.5(6) . . . . ?
C22B C16B C17B C18B 177.4(6) . . . . ?
C22B C16B C21B Ru1B 130.0(6) . . . . ?
C22B C16B C21B C20B -176.7(6) . . . . ?
C25B C19B C20B Ru1B -123.3(6) . . . . ?
C25B C19B C20B C21B -177.2(6) . . . . ?






####################################################################### 
# 
# 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_cu_hege580_p21c
_database_code_depnum_ccdc_archive 'CCDC 1955185'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
'[(3-Methyl-1-(4-methyl-1H-\kN2-pyrazol-1-yl)-4-oxo-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2)(\h6-p-cymene)osmium(II)]'
_chemical_name_common            ?
_chemical_formula_moiety         'C25 H26 N2 O3 Os'
_chemical_formula_sum            'C25 H26 N2 O3 Os'
_chemical_formula_weight         592.68
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Os Os -4.9801 6.2216 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.3690(9)
_cell_length_b                   7.6784(4)
_cell_length_c                   18.1186(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.5999(13)
_cell_angle_gamma                90
_cell_volume                     2131.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9859
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.58
_cell_measurement_theta_min      2.61
_shelx_estimated_absorpt_T_max   0.802
_shelx_estimated_absorpt_T_min   0.391
_exptl_absorpt_coefficient_mu    11.544
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1184 before and 0.0637 after correction. 
The Ratio of minimum to maximum transmission is 0.2523. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31965
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.590
_diffrn_reflns_theta_min         5.216
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3864
_reflns_number_total             3888
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.807
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     285
_refine_ls_number_reflns         3888
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0298
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0451P)²+2.5141P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C22(H22)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C13(H13), C17(H17), C18(H18),
 C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.14568(2) 0.05396(2) 0.15104(2) 0.02487(9) Uani 1 1 d . . . . .
O1 O 0.20041(15) 0.1255(3) 0.06971(14) 0.0271(5) Uani 1 1 d . . . . .
O2 O 0.14002(15) -0.1770(3) 0.08512(13) 0.0278(5) Uani 1 1 d . . . . .
O3 O 0.2857(2) -0.4142(4) -0.07415(18) 0.0376(7) Uani 1 1 d . . . . .
N1 N 0.3156(2) -0.0383(4) 0.14889(19) 0.0281(7) Uani 1 1 d . . . . .
N2 N 0.27728(19) -0.0193(4) 0.20380(17) 0.0274(6) Uani 1 1 d . . . . .
C1 C 0.2519(2) -0.0122(5) 0.0655(2) 0.0284(7) Uani 1 1 d . . . . .
C2 C 0.1963(2) -0.1770(5) 0.04869(19) 0.0281(7) Uani 1 1 d . . . . .
C3 C 0.2047(2) -0.3075(5) 0.00016(19) 0.0296(7) Uani 1 1 d . . . . .
C4 C 0.2704(2) -0.2935(5) -0.03581(19) 0.0305(7) Uani 1 1 d . . . . .
C5 C 0.3178(2) -0.1228(5) -0.0306(2) 0.0302(7) Uani 1 1 d . . . . .
C6 C 0.3709(2) -0.0981(6) -0.0755(2) 0.0324(7) Uani 1 1 d . . . . .
H6 H 0.3821 -0.1927 -0.1044 0.039 Uiso 1 1 calc R . . . .
C7 C 0.4073(3) 0.0633(5) -0.0781(2) 0.0342(9) Uani 1 1 d . . . . .
H7 H 0.4441 0.0785 -0.1081 0.041 Uiso 1 1 calc R . . . .
C8 C 0.3904(2) 0.2035(5) -0.0372(2) 0.0326(7) Uani 1 1 d . . . . .
H8 H 0.4138 0.3151 -0.0406 0.039 Uiso 1 1 calc R . . . .
C9 C 0.3390(2) 0.1796(5) 0.0090(2) 0.0302(7) Uani 1 1 d . . . . .
H9 H 0.3278 0.2745 0.0377 0.036 Uiso 1 1 calc R . . . .
C10 C 0.3042(2) 0.0166(5) 0.0129(2) 0.0286(7) Uani 1 1 d . . . . .
C11 C 0.3398(2) -0.0361(5) 0.2737(2) 0.0284(7) Uani 1 1 d . . . . .
H11 H 0.3315 -0.0261 0.3229 0.034 Uiso 1 1 calc R . . . .
C12 C 0.4194(3) -0.0707(5) 0.2647(3) 0.0333(9) Uani 1 1 d . . . . .
C13 C 0.4009(2) -0.0714(5) 0.1837(2) 0.0315(8) Uani 1 1 d . . . . .
H13 H 0.4414 -0.0916 0.1578 0.038 Uiso 1 1 calc R . . . .
C14 C 0.5070(3) -0.0967(7) 0.3290(2) 0.0460(10) Uani 1 1 d . . . . .
H14A H 0.5062 -0.0445 0.3781 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.5525 -0.0410 0.3136 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.5193 -0.2216 0.3370 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.1477(3) -0.4671(5) -0.0174(2) 0.0323(8) Uani 1 1 d . . . . .
H15A H 0.1827 -0.5689 0.0074 0.048 Uiso 1 1 calc GR . . . .
H15B H 0.1227 -0.4848 -0.0746 0.048 Uiso 1 1 calc GR . . . .
H15C H 0.1005 -0.4516 0.0034 0.048 Uiso 1 1 calc GR . . . .
C16 C 0.1383(2) 0.2845(5) 0.21919(19) 0.0270(7) Uani 1 1 d . . . . .
C17 C 0.1321(2) 0.1309(5) 0.26158(19) 0.0279(7) Uani 1 1 d . . . . .
H17 H 0.1712 0.1169 0.3143 0.033 Uiso 1 1 calc R . . . .
C18 C 0.0696(2) -0.0013(5) 0.2275(2) 0.0280(7) Uani 1 1 d . . . . .
H18 H 0.0659 -0.0998 0.2579 0.034 Uiso 1 1 calc R . . . .
C19 C 0.0129(2) 0.0135(6) 0.1480(2) 0.0280(7) Uani 1 1 d . . . . .
C20 C 0.0154(2) 0.1654(5) 0.1038(2) 0.0288(7) Uani 1 1 d . . . . .
H20 H -0.0243 0.1787 0.0513 0.035 Uiso 1 1 calc R . . . .
C21 C 0.0782(2) 0.2979(5) 0.13946(19) 0.0277(7) Uani 1 1 d . . . . .
H21 H 0.0804 0.3981 0.1094 0.033 Uiso 1 1 calc R . . . .
C22 C 0.2067(2) 0.4218(5) 0.2557(2) 0.0312(8) Uani 1 1 d . . . . .
H22 H 0.2425 0.3820 0.3100 0.037 Uiso 1 1 calc R . . . .
C23 C 0.2686(3) 0.4522(5) 0.2104(3) 0.0350(9) Uani 1 1 d . . . . .
H23A H 0.2972 0.3423 0.2063 0.052 Uiso 1 1 calc GR . . . .
H23B H 0.3129 0.5382 0.2384 0.052 Uiso 1 1 calc GR . . . .
H23C H 0.2354 0.4955 0.1574 0.052 Uiso 1 1 calc GR . . . .
C24 C 0.1626(2) 0.5939(5) 0.2634(2) 0.0344(8) Uani 1 1 d . . . . .
H24A H 0.1288 0.6383 0.2108 0.052 Uiso 1 1 calc GR . . . .
H24B H 0.2073 0.6792 0.2914 0.052 Uiso 1 1 calc GR . . . .
H24C H 0.1235 0.5740 0.2930 0.052 Uiso 1 1 calc GR . . . .
C25 C -0.0463(2) -0.1362(5) 0.1086(2) 0.0329(8) Uani 1 1 d . . . . .
H25A H -0.0584 -0.1324 0.0516 0.049 Uiso 1 1 calc GR . . . .
H25B H -0.1012 -0.1268 0.1186 0.049 Uiso 1 1 calc GR . . . .
H25C H -0.0176 -0.2466 0.1299 0.049 Uiso 1 1 calc GR . . . .


_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
Os1 O1 2.051(2) . ?
Os1 O2 2.122(2) . ?
Os1 N2 2.103(3) . ?
Os1 C16 2.186(3) . ?
Os1 C17 2.173(3) . ?
Os1 C18 2.204(3) . ?
Os1 C19 2.177(3) . ?
Os1 C20 2.175(3) . ?
Os1 C21 2.146(3) . ?
O1 C1 1.371(5) . ?
O2 C2 1.308(4) . ?
O3 C4 1.235(5) . ?
N1 N2 1.358(4) . ?
N1 C1 1.517(5) . ?
N1 C13 1.339(5) . ?
N2 C11 1.325(5) . ?
C1 C2 1.526(5) . ?
C1 C10 1.505(5) . ?
C2 C3 1.372(5) . ?
C3 C4 1.445(5) . ?
C3 C15 1.505(5) . ?
C4 C5 1.509(5) . ?
C5 C6 1.398(5) . ?
C5 C10 1.392(5) . ?
C6 C7 1.383(6) . ?
C7 C8 1.389(5) . ?
C8 C9 1.390(5) . ?
C9 C10 1.387(5) . ?
C11 C12 1.395(6) . ?
C12 C13 1.391(6) . ?
C12 C14 1.509(6) . ?
C16 C17 1.430(5) . ?
C16 C21 1.437(5) . ?
C16 C22 1.510(5) . ?
C17 C18 1.419(5) . ?
C18 C19 1.417(5) . ?
C19 C20 1.423(5) . ?
C19 C25 1.511(5) . ?
C20 C21 1.429(5) . ?
C22 C23 1.530(5) . ?
C22 C24 1.535(5) . ?

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
O1 Os1 O2 76.29(9) . . ?
O1 Os1 N2 76.21(10) . . ?
O1 Os1 C16 108.31(11) . . ?
O1 Os1 C17 143.28(12) . . ?
O1 Os1 C18 171.48(11) . . ?
O1 Os1 C19 134.79(12) . . ?
O1 Os1 C20 103.17(11) . . ?
O1 Os1 C21 92.04(11) . . ?
O2 Os1 C16 174.08(10) . . ?
O2 Os1 C17 138.39(12) . . ?
O2 Os1 C18 105.67(12) . . ?
O2 Os1 C19 91.21(12) . . ?
O2 Os1 C20 105.36(11) . . ?
O2 Os1 C21 139.04(11) . . ?
N2 Os1 O2 82.37(10) . . ?
N2 Os1 C16 102.21(12) . . ?
N2 Os1 C17 94.25(12) . . ?
N2 Os1 C18 112.18(13) . . ?
N2 Os1 C19 145.84(14) . . ?
N2 Os1 C20 171.96(13) . . ?
N2 Os1 C21 133.41(13) . . ?
C16 Os1 C18 69.22(13) . . ?
C17 Os1 C16 38.30(13) . . ?
C17 Os1 C18 37.83(14) . . ?
C17 Os1 C19 68.75(13) . . ?
C17 Os1 C20 81.47(13) . . ?
C19 Os1 C16 82.90(14) . . ?
C19 Os1 C18 37.74(14) . . ?
C20 Os1 C16 70.23(13) . . ?
C20 Os1 C18 68.32(13) . . ?
C20 Os1 C19 38.17(14) . . ?
C21 Os1 C16 38.72(12) . . ?
C21 Os1 C17 68.73(13) . . ?
C21 Os1 C18 81.08(14) . . ?
C21 Os1 C19 69.35(14) . . ?
C21 Os1 C20 38.62(13) . . ?
C1 O1 Os1 105.4(2) . . ?
C2 O2 Os1 112.7(2) . . ?
N2 N1 C1 112.5(3) . . ?
C13 N1 N2 110.5(3) . . ?
C13 N1 C1 137.0(3) . . ?
N1 N2 Os1 111.1(2) . . ?
C11 N2 Os1 141.6(3) . . ?
C11 N2 N1 106.8(3) . . ?
O1 C1 N1 105.5(3) . . ?
O1 C1 C2 108.3(3) . . ?
O1 C1 C10 114.8(3) . . ?
N1 C1 C2 104.0(3) . . ?
C10 C1 N1 107.8(3) . . ?
C10 C1 C2 115.3(3) . . ?
O2 C2 C1 112.1(3) . . ?
O2 C2 C3 124.8(3) . . ?
C3 C2 C1 123.1(3) . . ?
C2 C3 C4 119.6(3) . . ?
C2 C3 C15 122.4(3) . . ?
C4 C3 C15 118.0(3) . . ?
O3 C4 C3 121.9(4) . . ?
O3 C4 C5 119.1(3) . . ?
C3 C4 C5 118.9(3) . . ?
C6 C5 C4 119.5(3) . . ?
C10 C5 C4 121.5(3) . . ?
C10 C5 C6 118.7(4) . . ?
C7 C6 C5 120.4(4) . . ?
C6 C7 C8 120.5(4) . . ?
C7 C8 C9 119.7(4) . . ?
C10 C9 C8 119.7(3) . . ?
C5 C10 C1 119.0(3) . . ?
C9 C10 C1 120.0(3) . . ?
C9 C10 C5 121.0(3) . . ?
N2 C11 C12 110.3(3) . . ?
C11 C12 C14 127.5(4) . . ?
C13 C12 C11 105.0(4) . . ?
C13 C12 C14 127.5(4) . . ?
N1 C13 C12 107.4(3) . . ?
C17 C16 Os1 70.37(19) . . ?
C17 C16 C21 116.5(3) . . ?
C17 C16 C22 121.4(3) . . ?
C21 C16 Os1 69.16(19) . . ?
C21 C16 C22 122.0(3) . . ?
C22 C16 Os1 129.2(2) . . ?
C16 C17 Os1 71.33(18) . . ?
C18 C17 Os1 72.28(19) . . ?
C18 C17 C16 122.1(3) . . ?
C17 C18 Os1 69.89(19) . . ?
C19 C18 Os1 70.09(19) . . ?
C19 C18 C17 120.0(4) . . ?
C18 C19 Os1 72.2(2) . . ?
C18 C19 C20 119.9(4) . . ?
C18 C19 C25 120.1(4) . . ?
C20 C19 Os1 70.83(19) . . ?
C20 C19 C25 119.9(3) . . ?
C25 C19 Os1 126.1(3) . . ?
C19 C20 Os1 71.00(19) . . ?
C19 C20 C21 119.2(3) . . ?
C21 C20 Os1 69.61(18) . . ?
C16 C21 Os1 72.12(19) . . ?
C20 C21 Os1 71.77(19) . . ?
C20 C21 C16 122.2(3) . . ?
C16 C22 C23 113.6(3) . . ?
C16 C22 C24 109.9(3) . . ?
C23 C22 C24 109.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Os1 O1 C1 N1 -57.3(3) . . . . ?
Os1 O1 C1 C2 53.6(3) . . . . ?
Os1 O1 C1 C10 -175.9(2) . . . . ?
Os1 O2 C2 C1 1.4(3) . . . . ?
Os1 O2 C2 C3 -177.9(3) . . . . ?
Os1 N2 C11 C12 -171.6(3) . . . . ?
Os1 C16 C17 C18 -53.7(3) . . . . ?
Os1 C16 C21 C20 53.8(3) . . . . ?
Os1 C16 C22 C23 30.4(5) . . . . ?
Os1 C16 C22 C24 153.9(3) . . . . ?
Os1 C17 C18 C19 -51.0(3) . . . . ?
Os1 C18 C19 C20 -54.3(3) . . . . ?
Os1 C18 C19 C25 121.9(3) . . . . ?
Os1 C19 C20 C21 -52.1(3) . . . . ?
Os1 C20 C21 C16 -53.9(3) . . . . ?
O1 C1 C2 O2 -37.0(4) . . . . ?
O1 C1 C2 C3 142.3(3) . . . . ?
O1 C1 C10 C5 -144.2(3) . . . . ?
O1 C1 C10 C9 36.6(5) . . . . ?
O2 C2 C3 C4 -179.0(3) . . . . ?
O2 C2 C3 C15 0.9(5) . . . . ?
O3 C4 C5 C6 6.5(5) . . . . ?
O3 C4 C5 C10 -178.9(3) . . . . ?
N1 N2 C11 C12 -1.4(4) . . . . ?
N1 C1 C2 O2 74.9(3) . . . . ?
N1 C1 C2 C3 -105.8(4) . . . . ?
N1 C1 C10 C5 98.5(4) . . . . ?
N1 C1 C10 C9 -80.7(4) . . . . ?
N2 N1 C1 O1 40.4(4) . . . . ?
N2 N1 C1 C2 -73.5(3) . . . . ?
N2 N1 C1 C10 163.6(3) . . . . ?
N2 N1 C13 C12 -1.2(4) . . . . ?
N2 C11 C12 C13 0.8(4) . . . . ?
N2 C11 C12 C14 179.3(4) . . . . ?
C1 N1 N2 Os1 -3.4(3) . . . . ?
C1 N1 N2 C11 -176.9(3) . . . . ?
C1 N1 C13 C12 176.8(4) . . . . ?
C1 C2 C3 C4 1.7(5) . . . . ?
C1 C2 C3 C15 -178.4(3) . . . . ?
C2 C1 C10 C5 -17.2(5) . . . . ?
C2 C1 C10 C9 163.6(3) . . . . ?
C2 C3 C4 O3 173.4(3) . . . . ?
C2 C3 C4 C5 -10.4(5) . . . . ?
C3 C4 C5 C6 -169.7(3) . . . . ?
C3 C4 C5 C10 4.9(5) . . . . ?
C4 C5 C6 C7 173.0(3) . . . . ?
C4 C5 C10 C1 9.4(5) . . . . ?
C4 C5 C10 C9 -171.4(3) . . . . ?
C5 C6 C7 C8 -1.0(6) . . . . ?
C6 C5 C10 C1 -176.0(3) . . . . ?
C6 C5 C10 C9 3.2(5) . . . . ?
C6 C7 C8 C9 2.2(5) . . . . ?
C7 C8 C9 C10 -0.8(5) . . . . ?
C8 C9 C10 C1 177.2(3) . . . . ?
C8 C9 C10 C5 -1.9(5) . . . . ?
C10 C1 C2 O2 -167.3(3) . . . . ?
C10 C1 C2 C3 12.1(5) . . . . ?
C10 C5 C6 C7 -1.7(5) . . . . ?
C11 C12 C13 N1 0.3(4) . . . . ?
C13 N1 N2 Os1 175.1(2) . . . . ?
C13 N1 N2 C11 1.6(4) . . . . ?
C13 N1 C1 O1 -137.5(4) . . . . ?
C13 N1 C1 C2 108.5(4) . . . . ?
C13 N1 C1 C10 -14.4(6) . . . . ?
C14 C12 C13 N1 -178.3(4) . . . . ?
C15 C3 C4 O3 -6.5(5) . . . . ?
C15 C3 C4 C5 169.7(3) . . . . ?
C16 C17 C18 Os1 53.3(3) . . . . ?
C16 C17 C18 C19 2.3(5) . . . . ?
C17 C16 C21 Os1 -53.7(3) . . . . ?
C17 C16 C21 C20 0.1(4) . . . . ?
C17 C16 C22 C23 119.9(4) . . . . ?
C17 C16 C22 C24 -116.6(4) . . . . ?
C17 C18 C19 Os1 50.9(3) . . . . ?
C17 C18 C19 C20 -3.4(5) . . . . ?
C17 C18 C19 C25 172.8(3) . . . . ?
C18 C19 C20 Os1 54.9(3) . . . . ?
C18 C19 C20 C21 2.9(5) . . . . ?
C19 C20 C21 Os1 52.7(3) . . . . ?
C19 C20 C21 C16 -1.2(5) . . . . ?
C21 C16 C17 Os1 53.1(2) . . . . ?
C21 C16 C17 C18 -0.6(5) . . . . ?
C21 C16 C22 C23 -57.8(4) . . . . ?
C21 C16 C22 C24 65.7(4) . . . . ?
C22 C16 C17 Os1 -124.7(3) . . . . ?
C22 C16 C17 C18 -178.4(3) . . . . ?
C22 C16 C21 Os1 124.1(3) . . . . ?
C22 C16 C21 C20 177.9(3) . . . . ?
C25 C19 C20 Os1 -121.3(3) . . . . ?
C25 C19 C20 C21 -173.3(3) . . . . ?


####################################################################### 
# 
# 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_hege576_p-1
_database_code_depnum_ccdc_archive 'CCDC 1955183'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
'[(1-(1H-\kN2-indazol-1-yl)-3-methyl-4-oxo-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2))(\h6-p-cymene)ruthenium(II)]'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H26 N2 O3 Ru, 0.09(C8 H20 O2)'
_chemical_formula_sum            'C28.70 H27.75 N2 O3.17 Ru'
_chemical_formula_weight         552.55
_chemical_melting_point          ?
_exptl_crystal_description       needle
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4410(2)
_cell_length_b                   15.6073(3)
_cell_length_c                   17.4184(3)
_cell_angle_alpha                107.7827(7)
_cell_angle_beta                 99.4000(7)
_cell_angle_gamma                108.5729(6)
_cell_volume                     2687.88(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6571
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.268
_cell_measurement_theta_min      2.329
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.615
_exptl_absorpt_correction_T_max  0.2590
_exptl_absorpt_correction_T_min  0.2162
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.0834 before and 0.0579 after correction. 
The Ratio of minimum to maximum transmission is 0.8347. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1133
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0712
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            28022
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.340
_diffrn_reflns_theta_min         2.326
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7544
_reflns_number_total             9774
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.951
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         9774
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0455
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+3.1126P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1049
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O8-C5 ∼ O8_$1-C1AA
 with sigma of 0.02
 C6-C1AA ∼ C5-C2AA
 with sigma of 0.02
3. Rigid bond restraints
 C2AA, C6, C1AA, C5
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C5 ∼ C1AA ∼ C2AA ∼ C6: within 1.7A with sigma of 0.02 and sigma for
terminal atoms of 0.04
Uanis(C1AA) = Uanis(C6)
5. Others
 Fixed Sof: C6(0.35) H6C(0.35) H6D(0.35) H6E(0.35) O8(0.35) C2AA(0.35)
 H2AA(0.35) H2AB(0.35) H2AC(0.35) C5(0.35) H5A(0.35) H5B(0.35) C1AA(0.35)
 H1AA(0.35) H1AB(0.35)
6.a Ternary CH refined with riding coordinates:
 C25B(H25B), C25A(H25A)
6.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C1AA(H1AA,H1AB)
6.c Aromatic/amide H refined with riding coordinates:
 C11B(H11B), C24B(H24B), C20B(H20B), C21B(H21B), C9B(H9B), C16B(H16B),
 C17B(H17B), C14B(H14B), C23B(H23B), C6B(H6B), C8B(H8B), C15B(H15B), C7B(H7B),
 C20A(H20A), C22A(H22A), C11A(H11A), C19A(H19A), C16A(H16A), C17A(H17A),
 C15A(H15A), C23A(H23A), C14A(H14A), C7A(H7A), C9A(H9A), C8A(H8A), C6A(H6A)
6.d Idealised Me refined as rotating group:
 C18B(H18A,H18B,H18C), C26B(H26A,H26B,H26C), C28B(H28A,H28B,H28C), C27B(H27A,
 H27B,H27C), C18A(H18D,H18E,H18F), C26A(H26D,H26E,H26F), C28A(H28D,H28E,H28F),
 C27A(H27D,H27E,H27F), C6(H6C,H6D,H6E), C2AA(H2AA,H2AB,H2AC)

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 0.500 0.000 206.9 78.7 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1B Ru 1.01252(3) 0.84727(2) 0.12863(2) 0.01903(9) Uani 1 1 d . . . . .
O2B O 1.1791(2) 0.82288(19) 0.16484(17) 0.0208(6) Uani 1 1 d . . . . .
O1B O 0.9880(2) 0.80917(19) 0.22952(16) 0.0202(6) Uani 1 1 d . . . . .
N2B N 0.9321(3) 0.6950(2) 0.0744(2) 0.0204(7) Uani 1 1 d . . . . .
N1B N 0.9513(3) 0.6567(2) 0.1337(2) 0.0183(7) Uani 1 1 d . . . . .
C11B C 0.8747(4) 0.6232(3) 0.0002(2) 0.0203(9) Uani 1 1 d . . . . .
H11B H 0.849958 0.630830 -0.051301 0.024 Uiso 1 1 calc R . . . .
O3B O 1.3334(3) 0.6913(2) 0.3483(2) 0.0421(9) Uani 1 1 d . . . . .
C24B C 1.0338(5) 0.9980(3) 0.1838(3) 0.0353(11) Uani 1 1 d . . . . .
H24B H 1.061166 1.042361 0.240775 0.042 Uiso 1 1 calc R . . . .
C4B C 1.2450(4) 0.7047(3) 0.3083(3) 0.0273(10) Uani 1 1 d . . . . .
C2B C 1.1667(4) 0.7714(3) 0.2116(2) 0.0208(9) Uani 1 1 d . . . . .
C20B C 0.8618(4) 0.8732(3) 0.0594(3) 0.0279(10) Uani 1 1 d . . . . .
H20B H 0.773754 0.831943 0.031348 0.033 Uiso 1 1 calc R . . . .
C1B C 1.0304(4) 0.7343(3) 0.2194(2) 0.0207(9) Uani 1 1 d . . . . .
C21B C 0.9555(4) 0.8722(3) 0.0151(3) 0.0258(10) Uani 1 1 d . . . . .
H21B H 0.928576 0.830386 -0.042597 0.031 Uiso 1 1 calc R . . . .
C13B C 0.9095(4) 0.5569(3) 0.0952(2) 0.0197(9) Uani 1 1 d . . . . .
C3B C 1.2651(4) 0.7539(3) 0.2509(3) 0.0249(9) Uani 1 1 d . . . . .
C9B C 0.8959(4) 0.6610(3) 0.3007(3) 0.0289(10) Uani 1 1 d . . . . .
H9B H 0.828006 0.674688 0.274847 0.035 Uiso 1 1 calc R . . . .
C12B C 0.8555(4) 0.5328(3) 0.0085(3) 0.0202(9) Uani 1 1 d . . . . .
C16B C 0.8044(4) 0.3644(3) -0.0171(3) 0.0272(10) Uani 1 1 d . . . . .
H16B H 0.767714 0.297557 -0.054268 0.033 Uiso 1 1 calc R . . . .
C19B C 0.8994(5) 0.9353(3) 0.1449(3) 0.0325(11) Uani 1 1 d . . . . .
C17B C 0.8021(4) 0.4346(3) -0.0481(3) 0.0243(9) Uani 1 1 d . . . . .
H17B H 0.765376 0.417559 -0.106353 0.029 Uiso 1 1 calc R . . . .
C5B C 1.1154(4) 0.6717(3) 0.3229(3) 0.0260(10) Uani 1 1 d . . . . .
C14B C 0.9124(4) 0.4850(3) 0.1270(3) 0.0261(10) Uani 1 1 d . . . . .
H14B H 0.948168 0.500914 0.185181 0.031 Uiso 1 1 calc R . . . .
C22B C 1.0866(4) 0.9314(3) 0.0543(3) 0.0303(10) Uani 1 1 d . . . . .
C10B C 1.0144(4) 0.6896(3) 0.2841(2) 0.0221(9) Uani 1 1 d . . . . .
C23B C 1.1233(5) 0.9948(3) 0.1400(3) 0.0361(12) Uani 1 1 d . . . . .
H23B H 1.211487 1.035949 0.167786 0.043 Uiso 1 1 calc R . . . .
C6B C 1.0942(5) 0.6218(3) 0.3773(3) 0.0372(12) Uani 1 1 d . . . . .
H6B H 1.162103 0.608800 0.404068 0.045 Uiso 1 1 calc R . . . .
C8B C 0.8780(5) 0.6124(4) 0.3551(3) 0.0381(12) Uani 1 1 d . . . . .
H8B H 0.797687 0.593188 0.367011 0.046 Uiso 1 1 calc R . . . .
C15B C 0.8605(4) 0.3899(3) 0.0692(3) 0.0304(10) Uani 1 1 d . . . . .
H15B H 0.862525 0.339368 0.088392 0.036 Uiso 1 1 calc R . . . .
C18B C 1.3975(4) 0.7913(4) 0.2411(3) 0.0349(11) Uani 1 1 d . . . . .
H18A H 1.453781 0.849270 0.291318 0.052 Uiso 1 1 calc GR . . . .
H18B H 1.393081 0.808681 0.191461 0.052 Uiso 1 1 calc GR . . . .
H18C H 1.432210 0.740413 0.233962 0.052 Uiso 1 1 calc GR . . . .
C26B C 0.7021(6) 0.8435(6) 0.1721(5) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.650395 0.824711 0.114388 0.112 Uiso 1 1 calc GR . . . .
H26B H 0.648334 0.849397 0.210218 0.112 Uiso 1 1 calc GR . . . .
H26C H 0.735370 0.793544 0.174585 0.112 Uiso 1 1 calc GR . . . .
C28B C 1.1862(5) 0.9220(5) 0.0081(4) 0.0571(17) Uani 1 1 d . . . . .
H28A H 1.262648 0.926777 0.046734 0.086 Uiso 1 1 calc GR . . . .
H28B H 1.210220 0.974639 -0.013107 0.086 Uiso 1 1 calc GR . . . .
H28C H 1.149947 0.858591 -0.039289 0.086 Uiso 1 1 calc GR . . . .
C7B C 0.9772(5) 0.5916(4) 0.3922(3) 0.0447(13) Uani 1 1 d . . . . .
H7B H 0.963602 0.556388 0.428055 0.054 Uiso 1 1 calc R . . . .
C25B C 0.8090(5) 0.9368(5) 0.1973(4) 0.0512(15) Uani 1 1 d . . . . .
H25B H 0.859283 0.953474 0.256177 0.061 Uiso 1 1 calc R . . . .
C27B C 0.7661(7) 1.0218(6) 0.1985(5) 0.085(2) Uani 1 1 d . . . . .
H27A H 0.841768 1.081051 0.210698 0.128 Uiso 1 1 calc GR . . . .
H27B H 0.722233 1.033787 0.242078 0.128 Uiso 1 1 calc GR . . . .
H27C H 0.707017 1.004224 0.143458 0.128 Uiso 1 1 calc GR . . . .
Ru1A Ru 0.32863(3) 0.13798(2) 0.41188(2) 0.01920(9) Uani 1 1 d . . . . .
O1A O 0.1551(2) 0.14952(19) 0.38070(17) 0.0187(6) Uani 1 1 d . . . . .
O2A O 0.3405(3) 0.1869(2) 0.31172(17) 0.0265(7) Uani 1 1 d . . . . .
N2A N 0.3697(3) 0.2837(2) 0.4816(2) 0.0194(7) Uani 1 1 d . . . . .
N1A N 0.2840(3) 0.3142(2) 0.4455(2) 0.0185(7) Uani 1 1 d . . . . .
C20A C 0.4983(4) 0.1215(3) 0.4714(3) 0.0353(12) Uani 1 1 d . . . . .
H20A H 0.584793 0.166618 0.499782 0.042 Uiso 1 1 calc R . . . .
C22A C 0.3333(4) -0.0026(3) 0.3453(3) 0.0285(10) Uani 1 1 d . . . . .
H22A H 0.307744 -0.041731 0.286917 0.034 Uiso 1 1 calc R . . . .
C11A C 0.4506(4) 0.3573(3) 0.5508(2) 0.0192(8) Uani 1 1 d . . . . .
H11A H 0.519029 0.355004 0.588103 0.023 Uiso 1 1 calc R . . . .
C12A C 0.4198(4) 0.4401(3) 0.5607(2) 0.0195(9) Uani 1 1 d . . . . .
C19A C 0.4069(4) 0.1090(3) 0.5174(3) 0.0313(11) Uani 1 1 d . . . . .
H19A H 0.433313 0.146933 0.576124 0.038 Uiso 1 1 calc R . . . .
O3A O 0.1119(4) 0.3188(3) 0.1640(2) 0.0534(10) Uani 1 1 d . . . . .
C1A C 0.1861(4) 0.2343(3) 0.3657(2) 0.0199(9) Uani 1 1 d . . . . .
C13A C 0.3127(4) 0.4105(3) 0.4911(2) 0.0185(8) Uani 1 1 d . . . . .
C2A C 0.2590(4) 0.2266(3) 0.3001(3) 0.0244(9) Uani 1 1 d . . . . .
C16A C 0.4166(4) 0.5993(3) 0.6094(3) 0.0232(9) Uani 1 1 d . . . . .
H16A H 0.449682 0.664585 0.649432 0.028 Uiso 1 1 calc R . . . .
C17A C 0.4718(4) 0.5366(3) 0.6215(3) 0.0216(9) Uani 1 1 d . . . . .
H17A H 0.542765 0.557374 0.669223 0.026 Uiso 1 1 calc R . . . .
C15A C 0.3118(4) 0.5684(3) 0.5388(3) 0.0224(9) Uani 1 1 d . . . . .
H15A H 0.276782 0.614341 0.532488 0.027 Uiso 1 1 calc R . . . .
C4A C 0.1367(5) 0.2921(3) 0.2236(3) 0.0348(11) Uani 1 1 d . . . . .
C24A C 0.2785(4) 0.0421(3) 0.4786(3) 0.0273(10) Uani 1 1 d . . . . .
C23A C 0.2432(4) -0.0156(3) 0.3908(3) 0.0271(10) Uani 1 1 d . . . . .
H23A H 0.157873 -0.063121 0.362965 0.033 Uiso 1 1 calc R . . . .
C10A C 0.0725(4) 0.2616(3) 0.3466(3) 0.0241(9) Uani 1 1 d . . . . .
C14A C 0.2574(4) 0.4754(3) 0.4786(3) 0.0221(9) Uani 1 1 d . . . . .
H14A H 0.186588 0.456001 0.431258 0.027 Uiso 1 1 calc R . . . .
C21A C 0.4621(4) 0.0679(3) 0.3844(3) 0.0356(11) Uani 1 1 d . . . . .
C3A C 0.2381(4) 0.2588(3) 0.2355(3) 0.0306(11) Uani 1 1 d . . . . .
C7A C -0.1312(5) 0.3180(4) 0.3186(3) 0.0425(13) Uani 1 1 d . . . . .
H7A H -0.201542 0.336988 0.308803 0.051 Uiso 1 1 calc R . . . .
C9A C -0.0086(4) 0.2601(3) 0.3980(3) 0.0280(10) Uani 1 1 d . . . . .
H9A H 0.005781 0.239431 0.443402 0.034 Uiso 1 1 calc R . . . .
C8A C -0.1103(4) 0.2887(3) 0.3833(3) 0.0344(11) Uani 1 1 d . . . . .
H8A H -0.165388 0.287654 0.418599 0.041 Uiso 1 1 calc R . . . .
C5A C 0.0520(4) 0.2911(3) 0.2799(3) 0.0311(10) Uani 1 1 d . . . . .
C25A C 0.1746(5) 0.0334(3) 0.5226(3) 0.0366(12) Uani 1 1 d . . . . .
H25A H 0.092414 0.016157 0.479861 0.044 Uiso 1 1 calc R . . . .
C6A C -0.0531(4) 0.3209(3) 0.2674(3) 0.0362(12) Uani 1 1 d . . . . .
H6A H -0.068677 0.342852 0.222979 0.043 Uiso 1 1 calc R . . . .
C18A C 0.3193(5) 0.2538(4) 0.1756(3) 0.0397(12) Uani 1 1 d . . . . .
H18D H 0.405989 0.264104 0.205697 0.060 Uiso 1 1 calc GR . . . .
H18E H 0.324891 0.304640 0.152792 0.060 Uiso 1 1 calc GR . . . .
H18F H 0.280015 0.189379 0.129374 0.060 Uiso 1 1 calc GR . . . .
C26A C 0.1971(6) 0.1270(4) 0.5945(3) 0.0508(14) Uani 1 1 d . . . . .
H26D H 0.276351 0.145449 0.638334 0.076 Uiso 1 1 calc GR . . . .
H26E H 0.124162 0.116415 0.618243 0.076 Uiso 1 1 calc GR . . . .
H26F H 0.205257 0.179420 0.573436 0.076 Uiso 1 1 calc GR . . . .
C28A C 0.5506(5) 0.0888(4) 0.3307(4) 0.0535(16) Uani 1 1 d . . . . .
H28D H 0.510494 0.107601 0.287836 0.080 Uiso 1 1 calc GR . . . .
H28E H 0.565685 0.030074 0.303059 0.080 Uiso 1 1 calc GR . . . .
H28F H 0.632809 0.142328 0.366343 0.080 Uiso 1 1 calc GR . . . .
C27A C 0.1563(7) -0.0523(4) 0.5525(4) 0.0692(19) Uani 1 1 d . . . . .
H27D H 0.141562 -0.111665 0.504929 0.104 Uiso 1 1 calc GR . . . .
H27E H 0.081864 -0.063080 0.574818 0.104 Uiso 1 1 calc GR . . . .
H27F H 0.233658 -0.036430 0.596745 0.104 Uiso 1 1 calc GR . . . .
C6 C 0.4637(16) 0.8056(17) 0.9525(13) 0.096(6) Uani 0.35 1 d D U P A 1
H6C H 0.411770 0.746253 0.902312 0.144 Uiso 0.35 1 calc GR . P A 1
H6D H 0.429347 0.802050 0.999905 0.144 Uiso 0.35 1 calc GR . P A 1
H6E H 0.553088 0.811390 0.966248 0.144 Uiso 0.35 1 calc GR . P A 1
O8 O 0.4831(18) 0.9992(14) 0.9814(10) 0.060(4) Uani 0.35 1 d D . P . .
C2AA C 0.4121(14) 0.8225(13) 0.8918(10) 0.061(5) Uani 0.35 1 d D U P B -2
H2AA H 0.452346 0.847135 0.853153 0.091 Uiso 0.35 1 calc GR . P B -2
H2AB H 0.321987 0.815241 0.879099 0.091 Uiso 0.35 1 calc GR . P B -2
H2AC H 0.415923 0.758905 0.885190 0.091 Uiso 0.35 1 calc GR . P B -2
C5 C 0.4855(19) 0.8963(17) 0.9844(11) 0.101(7) Uani 0.35 1 d D U P B -2
H5A H 0.574913 0.900691 1.000672 0.122 Uiso 0.35 1 calc R . P B -2
H5B H 0.440748 0.877415 1.024392 0.122 Uiso 0.35 1 calc R . P B -2
C1AA C 0.4584(17) 0.8997(17) 0.9343(13) 0.096(6) Uani 0.35 1 d D U P A 1
H1AA H 0.367783 0.886269 0.907702 0.115 Uiso 0.35 1 calc R . P A 1
H1AB H 0.507338 0.909506 0.893619 0.115 Uiso 0.35 1 calc R . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1B O2B 2.096(3) . ?
Ru1B O1B 2.053(3) . ?
Ru1B N2B 2.084(3) . ?
Ru1B C24B 2.167(4) . ?
Ru1B C20B 2.157(4) . ?
Ru1B C21B 2.167(4) . ?
Ru1B C19B 2.158(4) . ?
Ru1B C22B 2.192(4) . ?
Ru1B C23B 2.174(4) . ?
O2B C2B 1.301(5) . ?
O1B C1B 1.376(5) . ?
N2B N1B 1.363(4) . ?
N2B C11B 1.314(5) . ?
N1B C1B 1.507(5) . ?
N1B C13B 1.373(5) . ?
C11B C12B 1.413(5) . ?
O3B C4B 1.243(5) . ?
C24B C19B 1.441(7) . ?
C24B C23B 1.378(7) . ?
C4B C3B 1.439(6) . ?
C4B C5B 1.498(6) . ?
C2B C1B 1.525(5) . ?
C2B C3B 1.369(6) . ?
C20B C21B 1.419(6) . ?
C20B C19B 1.409(6) . ?
C1B C10B 1.503(5) . ?
C21B C22B 1.402(6) . ?
C13B C12B 1.414(5) . ?
C13B C14B 1.403(5) . ?
C3B C18B 1.499(6) . ?
C9B C10B 1.393(6) . ?
C9B C8B 1.385(6) . ?
C12B C17B 1.406(6) . ?
C16B C17B 1.366(6) . ?
C16B C15B 1.411(6) . ?
C19B C25B 1.488(6) . ?
C5B C10B 1.390(6) . ?
C5B C6B 1.403(6) . ?
C14B C15B 1.378(6) . ?
C22B C23B 1.419(7) . ?
C22B C28B 1.517(7) . ?
C6B C7B 1.367(7) . ?
C8B C7B 1.391(7) . ?
C26B C25B 1.452(8) . ?
C25B C27B 1.550(8) . ?
Ru1A O1A 2.051(2) . ?
Ru1A O2A 2.114(3) . ?
Ru1A N2A 2.078(3) . ?
Ru1A C20A 2.176(4) . ?
Ru1A C22A 2.168(4) . ?
Ru1A C19A 2.148(4) . ?
Ru1A C24A 2.157(4) . ?
Ru1A C23A 2.165(4) . ?
Ru1A C21A 2.178(4) . ?
O1A C1A 1.374(4) . ?
O2A C2A 1.295(5) . ?
N2A N1A 1.364(4) . ?
N2A C11A 1.320(5) . ?
N1A C1A 1.512(5) . ?
N1A C13A 1.366(5) . ?
C20A C19A 1.419(7) . ?
C20A C21A 1.404(7) . ?
C22A C23A 1.401(6) . ?
C22A C21A 1.424(6) . ?
C11A C12A 1.413(5) . ?
C12A C13A 1.413(5) . ?
C12A C17A 1.412(6) . ?
C19A C24A 1.405(6) . ?
O3A C4A 1.255(5) . ?
C1A C2A 1.518(6) . ?
C1A C10A 1.510(6) . ?
C13A C14A 1.405(5) . ?
C2A C3A 1.383(6) . ?
C16A C17A 1.370(6) . ?
C16A C15A 1.404(6) . ?
C15A C14A 1.369(6) . ?
C4A C3A 1.425(7) . ?
C4A C5A 1.487(7) . ?
C24A C23A 1.428(6) . ?
C24A C25A 1.509(6) . ?
C10A C9A 1.391(6) . ?
C10A C5A 1.386(6) . ?
C21A C28A 1.514(7) . ?
C3A C18A 1.507(6) . ?
C7A C8A 1.354(7) . ?
C7A C6A 1.362(7) . ?
C9A C8A 1.386(6) . ?
C5A C6A 1.430(6) . ?
C25A C26A 1.519(7) . ?
C25A C27A 1.544(6) . ?
C6 C1AA 1.61(2) . ?
O8 C5 1.63(2) . ?
O8 C1AA 1.64(2) 2_677 ?
C2AA C5 1.562(18) . ?

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
O2B Ru1B C24B 114.59(15) . . ?
O2B Ru1B C20B 162.87(14) . . ?
O2B Ru1B C21B 124.57(13) . . ?
O2B Ru1B C19B 151.88(15) . . ?
O2B Ru1B C22B 96.04(14) . . ?
O2B Ru1B C23B 92.42(14) . . ?
O1B Ru1B O2B 77.54(10) . . ?
O1B Ru1B N2B 77.17(11) . . ?
O1B Ru1B C24B 98.22(15) . . ?
O1B Ru1B C20B 119.26(14) . . ?
O1B Ru1B C21B 156.61(13) . . ?
O1B Ru1B C19B 94.95(14) . . ?
O1B Ru1B C22B 161.12(14) . . ?
O1B Ru1B C23B 123.83(16) . . ?
N2B Ru1B O2B 81.80(11) . . ?
N2B Ru1B C24B 161.92(16) . . ?
N2B Ru1B C20B 98.04(15) . . ?
N2B Ru1B C21B 97.11(14) . . ?
N2B Ru1B C19B 123.40(16) . . ?
N2B Ru1B C22B 119.89(15) . . ?
N2B Ru1B C23B 156.65(17) . . ?
C24B Ru1B C21B 80.14(16) . . ?
C24B Ru1B C22B 68.03(18) . . ?
C24B Ru1B C23B 37.00(18) . . ?
C20B Ru1B C24B 68.67(17) . . ?
C20B Ru1B C21B 38.32(16) . . ?
C20B Ru1B C19B 38.11(17) . . ?
C20B Ru1B C22B 69.06(16) . . ?
C20B Ru1B C23B 80.94(17) . . ?
C21B Ru1B C22B 37.52(16) . . ?
C21B Ru1B C23B 67.59(17) . . ?
C19B Ru1B C24B 38.92(18) . . ?
C19B Ru1B C21B 69.00(16) . . ?
C19B Ru1B C22B 82.35(17) . . ?
C19B Ru1B C23B 69.07(18) . . ?
C23B Ru1B C22B 37.91(18) . . ?
C2B O2B Ru1B 112.2(2) . . ?
C1B O1B Ru1B 104.0(2) . . ?
N1B N2B Ru1B 110.6(2) . . ?
C11B N2B Ru1B 140.3(3) . . ?
C11B N2B N1B 109.0(3) . . ?
N2B N1B C1B 112.6(3) . . ?
N2B N1B C13B 109.4(3) . . ?
C13B N1B C1B 137.0(3) . . ?
N2B C11B C12B 109.7(3) . . ?
C19B C24B Ru1B 70.2(3) . . ?
C23B C24B Ru1B 71.8(3) . . ?
C23B C24B C19B 121.2(4) . . ?
O3B C4B C3B 121.8(4) . . ?
O3B C4B C5B 118.7(4) . . ?
C3B C4B C5B 119.4(4) . . ?
O2B C2B C1B 112.5(3) . . ?
O2B C2B C3B 124.0(4) . . ?
C3B C2B C1B 123.4(4) . . ?
C21B C20B Ru1B 71.2(2) . . ?
C19B C20B Ru1B 71.0(2) . . ?
C19B C20B C21B 120.0(4) . . ?
O1B C1B N1B 106.4(3) . . ?
O1B C1B C2B 107.5(3) . . ?
O1B C1B C10B 113.9(3) . . ?
N1B C1B C2B 104.3(3) . . ?
C10B C1B N1B 108.6(3) . . ?
C10B C1B C2B 115.3(3) . . ?
C20B C21B Ru1B 70.5(2) . . ?
C22B C21B Ru1B 72.2(2) . . ?
C22B C21B C20B 121.8(4) . . ?
N1B C13B C12B 106.5(3) . . ?
N1B C13B C14B 131.9(4) . . ?
C14B C13B C12B 121.6(4) . . ?
C4B C3B C18B 118.5(4) . . ?
C2B C3B C4B 119.7(4) . . ?
C2B C3B C18B 121.6(4) . . ?
C8B C9B C10B 119.4(4) . . ?
C11B C12B C13B 105.3(4) . . ?
C17B C12B C11B 134.5(4) . . ?
C17B C12B C13B 120.1(4) . . ?
C17B C16B C15B 120.8(4) . . ?
C24B C19B Ru1B 70.9(3) . . ?
C24B C19B C25B 118.7(4) . . ?
C20B C19B Ru1B 70.9(2) . . ?
C20B C19B C24B 117.7(4) . . ?
C20B C19B C25B 123.6(5) . . ?
C25B C19B Ru1B 127.3(3) . . ?
C16B C17B C12B 118.3(4) . . ?
C10B C5B C4B 121.7(4) . . ?
C10B C5B C6B 118.5(4) . . ?
C6B C5B C4B 119.7(4) . . ?
C15B C14B C13B 116.4(4) . . ?
C21B C22B Ru1B 70.3(2) . . ?
C21B C22B C23B 117.8(4) . . ?
C21B C22B C28B 120.7(5) . . ?
C23B C22B Ru1B 70.4(2) . . ?
C23B C22B C28B 121.4(4) . . ?
C28B C22B Ru1B 126.9(3) . . ?
C9B C10B C1B 119.5(4) . . ?
C5B C10B C1B 119.6(4) . . ?
C5B C10B C9B 120.8(4) . . ?
C24B C23B Ru1B 71.2(3) . . ?
C24B C23B C22B 121.4(4) . . ?
C22B C23B Ru1B 71.7(2) . . ?
C7B C6B C5B 120.9(5) . . ?
C9B C8B C7B 120.2(4) . . ?
C14B C15B C16B 122.7(4) . . ?
C6B C7B C8B 120.1(4) . . ?
C19B C25B C27B 107.8(5) . . ?
C26B C25B C19B 113.9(5) . . ?
C26B C25B C27B 113.4(5) . . ?
O1A Ru1A O2A 77.21(10) . . ?
O1A Ru1A N2A 76.76(11) . . ?
O1A Ru1A C20A 166.02(16) . . ?
O1A Ru1A C22A 115.76(13) . . ?
O1A Ru1A C19A 127.74(15) . . ?
O1A Ru1A C24A 98.60(13) . . ?
O1A Ru1A C23A 94.31(13) . . ?
O1A Ru1A C21A 151.47(15) . . ?
O2A Ru1A C20A 116.49(16) . . ?
O2A Ru1A C22A 95.24(14) . . ?
O2A Ru1A C19A 154.07(15) . . ?
O2A Ru1A C24A 160.58(14) . . ?
O2A Ru1A C23A 122.23(14) . . ?
O2A Ru1A C21A 91.76(16) . . ?
N2A Ru1A O2A 83.40(12) . . ?
N2A Ru1A C20A 101.13(15) . . ?
N2A Ru1A C22A 166.88(14) . . ?
N2A Ru1A C19A 94.97(14) . . ?
N2A Ru1A C24A 114.41(15) . . ?
N2A Ru1A C23A 150.75(15) . . ?
N2A Ru1A C21A 128.64(15) . . ?
C20A Ru1A C21A 37.62(18) . . ?
C22A Ru1A C20A 67.74(17) . . ?
C22A Ru1A C21A 38.25(16) . . ?
C19A Ru1A C20A 38.30(18) . . ?
C19A Ru1A C22A 80.53(17) . . ?
C19A Ru1A C24A 38.09(16) . . ?
C19A Ru1A C23A 68.32(16) . . ?
C19A Ru1A C21A 69.04(19) . . ?
C24A Ru1A C20A 69.44(17) . . ?
C24A Ru1A C22A 69.22(17) . . ?
C24A Ru1A C23A 38.58(16) . . ?
C24A Ru1A C21A 83.06(18) . . ?
C23A Ru1A C20A 80.83(16) . . ?
C23A Ru1A C22A 37.74(16) . . ?
C23A Ru1A C21A 69.23(16) . . ?
C1A O1A Ru1A 103.8(2) . . ?
C2A O2A Ru1A 111.8(2) . . ?
N1A N2A Ru1A 110.7(2) . . ?
C11A N2A Ru1A 140.9(3) . . ?
C11A N2A N1A 108.4(3) . . ?
N2A N1A C1A 112.3(3) . . ?
N2A N1A C13A 110.3(3) . . ?
C13A N1A C1A 137.3(3) . . ?
C19A C20A Ru1A 69.8(2) . . ?
C21A C20A Ru1A 71.3(3) . . ?
C21A C20A C19A 120.6(4) . . ?
C23A C22A Ru1A 71.0(2) . . ?
C23A C22A C21A 121.7(4) . . ?
C21A C22A Ru1A 71.3(3) . . ?
N2A C11A C12A 109.4(3) . . ?
C11A C12A C13A 105.9(4) . . ?
C17A C12A C11A 134.2(4) . . ?
C17A C12A C13A 119.9(4) . . ?
C20A C19A Ru1A 71.9(3) . . ?
C24A C19A Ru1A 71.3(2) . . ?
C24A C19A C20A 121.8(4) . . ?
O1A C1A N1A 106.1(3) . . ?
O1A C1A C2A 108.2(3) . . ?
O1A C1A C10A 113.3(3) . . ?
N1A C1A C2A 104.8(3) . . ?
C10A C1A N1A 108.4(3) . . ?
C10A C1A C2A 115.3(3) . . ?
N1A C13A C12A 106.0(3) . . ?
N1A C13A C14A 132.1(4) . . ?
C14A C13A C12A 121.9(4) . . ?
O2A C2A C1A 112.7(3) . . ?
O2A C2A C3A 124.9(4) . . ?
C3A C2A C1A 122.4(4) . . ?
C17A C16A C15A 121.0(4) . . ?
C16A C17A C12A 117.8(4) . . ?
C14A C15A C16A 123.2(4) . . ?
O3A C4A C3A 122.0(5) . . ?
O3A C4A C5A 117.8(4) . . ?
C3A C4A C5A 120.1(4) . . ?
C19A C24A Ru1A 70.6(2) . . ?
C19A C24A C23A 117.5(4) . . ?
C19A C24A C25A 123.8(4) . . ?
C23A C24A Ru1A 71.0(2) . . ?
C23A C24A C25A 118.5(4) . . ?
C25A C24A Ru1A 125.3(3) . . ?
C22A C23A Ru1A 71.3(2) . . ?
C22A C23A C24A 120.6(4) . . ?
C24A C23A Ru1A 70.4(2) . . ?
C9A C10A C1A 119.5(4) . . ?
C5A C10A C1A 120.0(4) . . ?
C5A C10A C9A 120.4(4) . . ?
C15A C14A C13A 116.0(4) . . ?
C20A C21A Ru1A 71.1(3) . . ?
C20A C21A C22A 117.7(4) . . ?
C20A C21A C28A 122.4(4) . . ?
C22A C21A Ru1A 70.5(2) . . ?
C22A C21A C28A 119.6(4) . . ?
C28A C21A Ru1A 124.7(3) . . ?
C2A C3A C4A 120.0(4) . . ?
C2A C3A C18A 119.3(4) . . ?
C4A C3A C18A 120.6(4) . . ?
C8A C7A C6A 121.2(5) . . ?
C8A C9A C10A 120.2(4) . . ?
C7A C8A C9A 120.1(5) . . ?
C10A C5A C4A 121.2(4) . . ?
C10A C5A C6A 117.7(4) . . ?
C6A C5A C4A 121.1(4) . . ?
C24A C25A C26A 114.3(4) . . ?
C24A C25A C27A 109.5(4) . . ?
C26A C25A C27A 111.2(4) . . ?
C7A C6A C5A 120.5(4) . . ?
C2AA C5 O8 102.8(18) . . ?
C6 C1AA O8 114.0(17) . 2_677 ?





####################################################################### 
# 
# 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_cu_hege636_p21c
_database_code_depnum_ccdc_archive 'CCDC 1955186'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
'[(1-(6-amino-1H-\kN2-indazol-1-yl)-3-methyl-4-oxo-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2))(\h6-p-cymene)ruthenium(II)]'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H27 N3 O3 Ru'
_chemical_formula_sum            'C28 H27 N3 O3 Ru'
_chemical_formula_weight         554.59
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.9871(9)
_cell_length_b                   9.5021(7)
_cell_length_c                   27.626(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.361(3)
_cell_angle_gamma                90
_cell_volume                     2853.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9131
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      68.436
_cell_measurement_theta_min      4.15
_shelx_estimated_absorpt_T_max   0.872
_shelx_estimated_absorpt_T_min   0.651
_exptl_absorpt_coefficient_mu    4.691
_exptl_absorpt_correction_T_max  0.1665
_exptl_absorpt_correction_T_min  0.0625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1174 before and 0.0897 after correction. 
The Ratio of minimum to maximum transmission is 0.3754.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0536
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            38659
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.235
_diffrn_reflns_theta_min         4.067
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5135
_reflns_number_total             5217
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.799
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     320
_refine_ls_number_reflns         5217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0974
_refine_ls_restrained_S_all      1.244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+37.2588P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2271
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25(H25)
2.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C14(H14), C16(H16), C17(H17),
 C20(H20), C21(H21), C23(H23), C24(H24)
2.c X=CH2 refined with riding coordinates:
 N3(H3A,H3B)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C)

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.059 0.250 332.7 74.8 ?
2 0.000 -0.122 0.750 332.7 74.9 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.26294(7) 0.53344(7) 0.51720(2) 0.0447(3) Uani 1 1 d . . . . .
O1 O 0.1574(6) 0.6768(7) 0.5465(2) 0.0470(15) Uani 1 1 d . . . . .
O2 O 0.3879(6) 0.6988(7) 0.5395(2) 0.0498(16) Uani 1 1 d . . . . .
O3 O 0.4159(8) 1.0810(7) 0.6483(3) 0.062(2) Uani 1 1 d . . . . .
N1 N 0.2646(7) 0.5988(8) 0.6193(3) 0.0420(17) Uani 1 1 d . . . . .
N2 N 0.2998(7) 0.4881(7) 0.5922(2) 0.0400(17) Uani 1 1 d . . . . .
N3 N 0.3240(9) 0.6640(9) 0.7976(3) 0.060(2) Uani 1 1 d . . . . .
H3A H 0.2899 0.7479 0.7965 0.072 Uiso 1 1 calc R . . . .
H3B H 0.3518 0.6255 0.8261 0.072 Uiso 1 1 calc R . . . .
C1 C 0.2315(9) 0.7268(9) 0.5874(3) 0.044(2) Uani 1 1 d . . . . .
C2 C 0.3484(9) 0.7778(10) 0.5725(3) 0.047(2) Uani 1 1 d . . . . .
C3 C 0.4124(10) 0.8929(10) 0.5931(4) 0.051(2) Uani 1 1 d . . . . .
C4 C 0.3605(12) 0.9787(10) 0.6272(4) 0.059(3) Uani 1 1 d . . . . .
C5 C 0.2338(11) 0.9463(10) 0.6373(3) 0.053(3) Uani 1 1 d . . . . .
C6 C 0.1771(13) 1.0385(12) 0.6669(4) 0.062(3) Uani 1 1 d . . . . .
H6 H 0.2203 1.1181 0.6813 0.074 Uiso 1 1 calc R . . . .
C7 C 0.0615(14) 1.0132(12) 0.6745(4) 0.072(4) Uani 1 1 d . . . . .
H7 H 0.0249 1.0757 0.6951 0.086 Uiso 1 1 calc R . . . .
C8 C -0.0084(12) 0.8984(13) 0.6536(4) 0.066(3) Uani 1 1 d . . . . .
H8 H -0.0910 0.8838 0.6590 0.080 Uiso 1 1 calc R . . . .
C9 C 0.0490(11) 0.8084(12) 0.6250(4) 0.059(3) Uani 1 1 d . . . . .
H9 H 0.0051 0.7293 0.6104 0.071 Uiso 1 1 calc R . . . .
C10 C 0.1669(10) 0.8301(11) 0.6171(3) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.3455(9) 0.3898(9) 0.6224(3) 0.042(2) Uani 1 1 d . . . . .
H11 H 0.3722 0.3004 0.6127 0.051 Uiso 1 1 calc R . . . .
C12 C 0.3503(7) 0.4333(9) 0.6717(3) 0.0363(18) Uani 1 1 d . . . . .
C13 C 0.2976(8) 0.5730(10) 0.6684(3) 0.042(2) Uani 1 1 d . . . . .
C14 C 0.2897(9) 0.6533(10) 0.7098(3) 0.045(2) Uani 1 1 d . . . . .
H14 H 0.2558 0.7455 0.7075 0.054 Uiso 1 1 calc R . . . .
C15 C 0.3337(9) 0.5928(10) 0.7550(3) 0.045(2) Uani 1 1 d . . . . .
C16 C 0.3871(9) 0.4538(10) 0.7582(3) 0.050(2) Uani 1 1 d . . . . .
H16 H 0.4196 0.4156 0.7892 0.059 Uiso 1 1 calc R . . . .
C17 C 0.3910(9) 0.3783(10) 0.7171(3) 0.047(2) Uani 1 1 d . . . . .
H17 H 0.4224 0.2851 0.7197 0.056 Uiso 1 1 calc R . . . .
C18 C 0.5331(12) 0.9338(12) 0.5782(4) 0.069(3) Uani 1 1 d . . . . .
H18A H 0.5767 0.9975 0.6027 0.104 Uiso 1 1 calc GR . . . .
H18B H 0.5189 0.9813 0.5464 0.104 Uiso 1 1 calc GR . . . .
H18C H 0.5830 0.8492 0.5757 0.104 Uiso 1 1 calc GR . . . .
C19 C 0.2172(10) 0.3166(10) 0.4923(3) 0.047(2) Uani 1 1 d . . . . .
C20 C 0.3418(9) 0.3495(9) 0.4852(3) 0.045(2) Uani 1 1 d . . . . .
H20 H 0.4074 0.2889 0.4980 0.054 Uiso 1 1 calc R . . . .
C21 C 0.3662(10) 0.4733(10) 0.4588(3) 0.053(2) Uani 1 1 d . . . . .
H21 H 0.4480 0.4946 0.4539 0.064 Uiso 1 1 calc R . . . .
C22 C 0.2682(9) 0.5650(10) 0.4399(3) 0.045(2) Uani 1 1 d . . . . .
C23 C 0.1461(8) 0.5263(10) 0.4462(3) 0.0400(19) Uani 1 1 d . . . . .
H23 H 0.0784 0.5820 0.4320 0.048 Uiso 1 1 calc R . . . .
C24 C 0.1259(10) 0.4059(9) 0.4735(3) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.0443 0.3861 0.4791 0.054 Uiso 1 1 calc R . . . .
C25 C 0.1952(9) 0.1861(10) 0.5212(3) 0.046(2) Uani 1 1 d . . . . .
H25 H 0.2710 0.1695 0.5453 0.055 Uiso 1 1 calc R . . . .
C26 C 0.0895(10) 0.1974(12) 0.5494(4) 0.056(3) Uani 1 1 d . . . . .
H26A H 0.0132 0.2114 0.5267 0.084 Uiso 1 1 calc GR . . . .
H26B H 0.1025 0.2775 0.5719 0.084 Uiso 1 1 calc GR . . . .
H26C H 0.0833 0.1107 0.5681 0.084 Uiso 1 1 calc GR . . . .
C27 C 0.1801(11) 0.0592(10) 0.4860(4) 0.060(3) Uani 1 1 d . . . . .
H27A H 0.2536 0.0502 0.4700 0.090 Uiso 1 1 calc GR . . . .
H27B H 0.1078 0.0737 0.4612 0.090 Uiso 1 1 calc GR . . . .
H27C H 0.1693 -0.0268 0.5045 0.090 Uiso 1 1 calc GR . . . .
C28 C 0.2965(12) 0.7039(11) 0.4146(4) 0.065(3) Uani 1 1 d . . . . .
H28A H 0.3788 0.7368 0.4283 0.098 Uiso 1 1 calc GR . . . .
H28B H 0.2355 0.7752 0.4201 0.098 Uiso 1 1 calc GR . . . .
H28C H 0.2930 0.6877 0.3794 0.098 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O1 2.032(6) . ?
Ru1 O2 2.119(6) . ?
Ru1 N2 2.096(7) . ?
Ru1 C19 2.207(9) . ?
Ru1 C20 2.194(9) . ?
Ru1 C21 2.179(10) . ?
Ru1 C22 2.166(9) . ?
Ru1 C23 2.182(8) . ?
Ru1 C24 2.160(9) . ?
O1 C1 1.379(10) . ?
O2 C2 1.304(11) . ?
O3 C4 1.246(12) . ?
N1 N2 1.379(10) . ?
N1 C1 1.514(11) . ?
N1 C13 1.374(11) . ?
N2 C11 1.305(11) . ?
N3 C15 1.376(12) . ?
C1 C2 1.485(14) . ?
C1 C10 1.519(14) . ?
C2 C3 1.378(13) . ?
C3 C4 1.426(14) . ?
C3 C18 1.496(16) . ?
C4 C5 1.492(17) . ?
C5 C6 1.403(14) . ?
C5 C10 1.398(14) . ?
C6 C7 1.339(18) . ?
C7 C8 1.408(17) . ?
C8 C9 1.380(15) . ?
C9 C10 1.361(16) . ?
C11 C12 1.415(12) . ?
C12 C13 1.445(12) . ?
C12 C17 1.374(12) . ?
C13 C14 1.389(13) . ?
C14 C15 1.395(13) . ?
C15 C16 1.442(13) . ?
C16 C17 1.348(13) . ?
C19 C20 1.445(14) . ?
C19 C24 1.358(14) . ?
C19 C25 1.514(13) . ?
C20 C21 1.430(14) . ?
C21 C22 1.424(15) . ?
C22 C23 1.425(13) . ?
C22 C28 1.546(13) . ?
C23 C24 1.405(12) . ?
C25 C26 1.494(14) . ?
C25 C27 1.543(13) . ?

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
O1 Ru1 O2 76.7(3) . . ?
O1 Ru1 N2 77.5(3) . . ?
O1 Ru1 C19 129.3(3) . . ?
O1 Ru1 C20 167.6(3) . . ?
O1 Ru1 C21 149.2(3) . . ?
O1 Ru1 C22 113.5(3) . . ?
O1 Ru1 C23 94.8(3) . . ?
O1 Ru1 C24 101.9(3) . . ?
O2 Ru1 C19 153.1(3) . . ?
O2 Ru1 C20 115.5(3) . . ?
O2 Ru1 C21 91.4(3) . . ?
O2 Ru1 C22 94.3(3) . . ?
O2 Ru1 C23 123.8(3) . . ?
O2 Ru1 C24 161.5(3) . . ?
N2 Ru1 O2 80.9(3) . . ?
N2 Ru1 C19 96.8(3) . . ?
N2 Ru1 C20 101.7(3) . . ?
N2 Ru1 C21 129.1(4) . . ?
N2 Ru1 C22 166.8(4) . . ?
N2 Ru1 C23 152.2(3) . . ?
N2 Ru1 C24 117.1(3) . . ?
C20 Ru1 C19 38.3(4) . . ?
C21 Ru1 C19 69.1(4) . . ?
C21 Ru1 C20 38.2(4) . . ?
C21 Ru1 C23 68.2(4) . . ?
C22 Ru1 C19 81.9(3) . . ?
C22 Ru1 C20 69.1(4) . . ?
C22 Ru1 C21 38.3(4) . . ?
C22 Ru1 C23 38.3(3) . . ?
C23 Ru1 C19 67.3(3) . . ?
C23 Ru1 C20 80.1(3) . . ?
C24 Ru1 C19 36.2(4) . . ?
C24 Ru1 C20 67.2(4) . . ?
C24 Ru1 C21 80.5(4) . . ?
C24 Ru1 C22 69.1(3) . . ?
C24 Ru1 C23 37.8(3) . . ?
C1 O1 Ru1 104.7(5) . . ?
C2 O2 Ru1 111.3(6) . . ?
N2 N1 C1 111.0(6) . . ?
C13 N1 N2 110.2(7) . . ?
C13 N1 C1 136.4(7) . . ?
N1 N2 Ru1 110.5(5) . . ?
C11 N2 Ru1 141.4(6) . . ?
C11 N2 N1 108.1(7) . . ?
O1 C1 N1 105.3(7) . . ?
O1 C1 C2 108.5(8) . . ?
O1 C1 C10 113.5(8) . . ?
N1 C1 C10 107.3(7) . . ?
C2 C1 N1 106.2(7) . . ?
C2 C1 C10 115.4(8) . . ?
O2 C2 C1 113.3(8) . . ?
O2 C2 C3 122.9(10) . . ?
C3 C2 C1 123.7(9) . . ?
C2 C3 C4 119.8(10) . . ?
C2 C3 C18 120.9(9) . . ?
C4 C3 C18 119.3(9) . . ?
O3 C4 C3 122.7(12) . . ?
O3 C4 C5 118.6(10) . . ?
C3 C4 C5 118.7(9) . . ?
C6 C5 C4 119.1(10) . . ?
C10 C5 C4 122.5(9) . . ?
C10 C5 C6 118.3(11) . . ?
C7 C6 C5 119.4(12) . . ?
C6 C7 C8 123.2(11) . . ?
C9 C8 C7 116.6(12) . . ?
C10 C9 C8 121.6(11) . . ?
C5 C10 C1 117.9(10) . . ?
C9 C10 C1 121.3(9) . . ?
C9 C10 C5 120.8(10) . . ?
N2 C11 C12 111.3(8) . . ?
C11 C12 C13 104.4(7) . . ?
C17 C12 C11 136.8(9) . . ?
C17 C12 C13 118.7(8) . . ?
N1 C13 C12 105.8(8) . . ?
N1 C13 C14 132.5(9) . . ?
C14 C13 C12 121.7(8) . . ?
C13 C14 C15 117.1(9) . . ?
N3 C15 C14 120.2(9) . . ?
N3 C15 C16 118.6(8) . . ?
C14 C15 C16 121.2(9) . . ?
C17 C16 C15 119.8(8) . . ?
C16 C17 C12 121.4(9) . . ?
C20 C19 Ru1 70.3(5) . . ?
C20 C19 C25 118.4(9) . . ?
C24 C19 Ru1 70.0(5) . . ?
C24 C19 C20 118.4(9) . . ?
C24 C19 C25 123.2(9) . . ?
C25 C19 Ru1 130.3(6) . . ?
C19 C20 Ru1 71.3(5) . . ?
C21 C20 Ru1 70.3(5) . . ?
C21 C20 C19 119.9(9) . . ?
C20 C21 Ru1 71.5(5) . . ?
C22 C21 Ru1 70.4(6) . . ?
C22 C21 C20 120.2(9) . . ?
C21 C22 Ru1 71.4(5) . . ?
C21 C22 C23 118.2(8) . . ?
C21 C22 C28 119.8(9) . . ?
C23 C22 Ru1 71.5(5) . . ?
C23 C22 C28 122.0(10) . . ?
C28 C22 Ru1 126.8(6) . . ?
C22 C23 Ru1 70.2(5) . . ?
C24 C23 Ru1 70.2(5) . . ?
C24 C23 C22 120.1(9) . . ?
C19 C24 Ru1 73.8(5) . . ?
C19 C24 C23 123.2(9) . . ?
C23 C24 Ru1 72.0(5) . . ?
C19 C25 C27 108.5(8) . . ?
C26 C25 C19 114.4(9) . . ?
C26 C25 C27 111.4(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C1 N1 -59.3(7) . . . . ?
Ru1 O1 C1 C2 54.1(7) . . . . ?
Ru1 O1 C1 C10 -176.3(6) . . . . ?
Ru1 O2 C2 C1 3.1(9) . . . . ?
Ru1 O2 C2 C3 -179.8(8) . . . . ?
Ru1 N2 C11 C12 176.1(7) . . . . ?
Ru1 C19 C20 C21 -52.9(7) . . . . ?
Ru1 C19 C24 C23 54.9(8) . . . . ?
Ru1 C19 C25 C26 61.0(12) . . . . ?
Ru1 C19 C25 C27 -174.0(8) . . . . ?
Ru1 C20 C21 C22 -52.8(7) . . . . ?
Ru1 C21 C22 C23 -55.9(7) . . . . ?
Ru1 C21 C22 C28 122.4(8) . . . . ?
Ru1 C22 C23 C24 -51.5(7) . . . . ?
Ru1 C23 C24 C19 -55.7(8) . . . . ?
O1 C1 C2 O2 -38.7(10) . . . . ?
O1 C1 C2 C3 144.3(9) . . . . ?
O1 C1 C10 C5 -140.8(8) . . . . ?
O1 C1 C10 C9 41.2(12) . . . . ?
O2 C2 C3 C4 176.8(9) . . . . ?
O2 C2 C3 C18 -0.1(15) . . . . ?
O3 C4 C5 C6 5.4(13) . . . . ?
O3 C4 C5 C10 -177.0(8) . . . . ?
N1 N2 C11 C12 -3.7(10) . . . . ?
N1 C1 C2 O2 74.1(9) . . . . ?
N1 C1 C2 C3 -102.9(10) . . . . ?
N1 C1 C10 C5 103.4(9) . . . . ?
N1 C1 C10 C9 -74.7(10) . . . . ?
N1 C13 C14 C15 -179.7(9) . . . . ?
N2 N1 C1 O1 46.1(10) . . . . ?
N2 N1 C1 C2 -68.8(8) . . . . ?
N2 N1 C1 C10 167.3(7) . . . . ?
N2 N1 C13 C12 -3.5(9) . . . . ?
N2 N1 C13 C14 175.7(9) . . . . ?
N2 C11 C12 C13 1.5(10) . . . . ?
N2 C11 C12 C17 -177.7(10) . . . . ?
N3 C15 C16 C17 176.0(10) . . . . ?
C1 N1 N2 Ru1 -9.9(8) . . . . ?
C1 N1 N2 C11 170.0(7) . . . . ?
C1 N1 C13 C12 -163.6(10) . . . . ?
C1 N1 C13 C14 15.5(18) . . . . ?
C1 C2 C3 C4 -6.5(14) . . . . ?
C1 C2 C3 C18 176.6(9) . . . . ?
C2 C1 C10 C5 -14.7(11) . . . . ?
C2 C1 C10 C9 167.2(9) . . . . ?
C2 C3 C4 O3 177.3(9) . . . . ?
C2 C3 C4 C5 -3.9(14) . . . . ?
C3 C4 C5 C6 -173.5(9) . . . . ?
C3 C4 C5 C10 4.1(13) . . . . ?
C4 C5 C6 C7 177.4(9) . . . . ?
C4 C5 C10 C1 5.6(13) . . . . ?
C4 C5 C10 C9 -176.3(9) . . . . ?
C5 C6 C7 C8 -1.1(17) . . . . ?
C6 C5 C10 C1 -176.8(8) . . . . ?
C6 C5 C10 C9 1.3(14) . . . . ?
C6 C7 C8 C9 1.4(17) . . . . ?
C7 C8 C9 C10 -0.4(16) . . . . ?
C8 C9 C10 C1 177.1(9) . . . . ?
C8 C9 C10 C5 -0.9(15) . . . . ?
C10 C1 C2 O2 -167.2(7) . . . . ?
C10 C1 C2 C3 15.8(13) . . . . ?
C10 C5 C6 C7 -0.3(14) . . . . ?
C11 C12 C13 N1 1.2(9) . . . . ?
C11 C12 C13 C14 -178.0(8) . . . . ?
C11 C12 C17 C16 176.5(10) . . . . ?
C12 C13 C14 C15 -0.7(13) . . . . ?
C13 N1 N2 Ru1 -175.4(6) . . . . ?
C13 N1 N2 C11 4.5(10) . . . . ?
C13 N1 C1 O1 -153.8(10) . . . . ?
C13 N1 C1 C2 91.2(12) . . . . ?
C13 N1 C1 C10 -32.7(14) . . . . ?
C13 C12 C17 C16 -2.7(14) . . . . ?
C13 C14 C15 N3 -177.2(9) . . . . ?
C13 C14 C15 C16 1.2(14) . . . . ?
C14 C15 C16 C17 -2.4(15) . . . . ?
C15 C16 C17 C12 3.2(15) . . . . ?
C17 C12 C13 N1 -179.3(8) . . . . ?
C17 C12 C13 C14 1.4(13) . . . . ?
C18 C3 C4 O3 -5.7(15) . . . . ?
C18 C3 C4 C5 173.0(9) . . . . ?
C19 C20 C21 Ru1 53.3(7) . . . . ?
C19 C20 C21 C22 0.5(12) . . . . ?
C20 C19 C24 Ru1 -52.8(7) . . . . ?
C20 C19 C24 C23 2.1(13) . . . . ?
C20 C19 C25 C26 148.5(8) . . . . ?
C20 C19 C25 C27 -86.6(10) . . . . ?
C20 C21 C22 Ru1 53.3(7) . . . . ?
C20 C21 C22 C23 -2.6(12) . . . . ?
C20 C21 C22 C28 175.7(8) . . . . ?
C21 C22 C23 Ru1 55.8(7) . . . . ?
C21 C22 C23 C24 4.4(12) . . . . ?
C22 C23 C24 Ru1 51.5(7) . . . . ?
C22 C23 C24 C19 -4.3(13) . . . . ?
C24 C19 C20 Ru1 52.7(7) . . . . ?
C24 C19 C20 C21 -0.2(12) . . . . ?
C24 C19 C25 C26 -30.1(12) . . . . ?
C24 C19 C25 C27 94.9(11) . . . . ?
C25 C19 C20 Ru1 -125.9(7) . . . . ?
C25 C19 C20 C21 -178.8(8) . . . . ?
C25 C19 C24 Ru1 125.7(8) . . . . ?
C25 C19 C24 C23 -179.4(8) . . . . ?
C28 C22 C23 Ru1 -122.5(8) . . . . ?
C28 C22 C23 C24 -173.9(8) . . . . ?




####################################################################### 
# 
# 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_hege510_1_p21n
_database_code_depnum_ccdc_archive 'CCDC 1955181'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_systematic        
;
[(3-Methyl-4-oxo-(1H-\kN2-pyrazol-1-yl)-1,4-dihydronaphtalene
-1,2-bis(olato)-\kO1-\kO2)(\h6-p-cymene)osmium(II)]
;
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H24 N2 O3 Os, H2 O'
_chemical_formula_sum            'C24 H26 N2 O4 Os'
_chemical_formula_weight         596.67
_chemical_melting_point          ?
_exptl_crystal_description       block

_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100
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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.8354(6)
_cell_length_b                   14.6547(7)
_cell_length_c                   12.6306(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.4966(15)
_cell_angle_gamma                90
_cell_volume                     2052.02(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9885
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.145
_cell_measurement_theta_min      2.212
_shelx_estimated_absorpt_T_max   0.368
_shelx_estimated_absorpt_T_min   0.184
_exptl_absorpt_coefficient_mu    6.250
_exptl_absorpt_correction_T_max  0.2651
_exptl_absorpt_correction_T_min  0.0887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1450 before and 0.0859 after correction. 
The Ratio of minimum to maximum transmission is 0.3346. 
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.931
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1168
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0756
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            22678
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.349
_diffrn_reflns_theta_min         2.212
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3548
_reflns_number_total             3762
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         2.156
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3762
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0323
_refine_ls_R_factor_gt           0.0306
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0343P)²+4.0645P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0803
_refine_special_details          
;
_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Restrained distances
 O3-H2SA
 1.9 with sigma of 0.02
 H2SB-O2_$1
 2.2 with sigma of 0.02
 H14C-H14C_$1
 2.2 with sigma of 0.02
3.a Free rotating group:
 O2S(H2SA,H2SB)
3.b Ternary CH refined with riding coordinates:
 C21(H21)
3.c Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C16(H16),
 C17(H17), C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.63078(2) 0.17342(2) 0.13736(2) 0.01517(9) Uani 1 1 d . . . . .
O1 O 0.4531(3) 0.1317(2) 0.0732(3) 0.0166(7) Uani 1 1 d . . . . .
O2 O 0.5855(3) 0.1519(2) 0.2842(3) 0.0209(7) Uani 1 1 d D . . . .
O3 O 0.2367(3) 0.1040(2) 0.3733(3) 0.0233(7) Uani 1 1 d D . . . .
N1 N 0.4203(3) 0.2751(3) 0.1311(3) 0.0183(8) Uani 1 1 d . . . . .
N2 N 0.5338(3) 0.2932(3) 0.1339(3) 0.0188(8) Uani 1 1 d . . . . .
C1 C 0.3986(4) 0.1744(3) 0.1398(4) 0.0177(10) Uani 1 1 d . . . . .
C2 C 0.4695(4) 0.1532(3) 0.2631(4) 0.0179(10) Uani 1 1 d . . . . .
C3 C 0.4164(4) 0.1377(3) 0.3424(4) 0.0183(9) Uani 1 1 d . . . . .
C4 C 0.2879(4) 0.1250(3) 0.3055(4) 0.0200(10) Uani 1 1 d . . . . .
C5 C 0.2141(4) 0.1331(3) 0.1827(4) 0.0195(10) Uani 1 1 d . . . . .
C6 C 0.0908(4) 0.1132(3) 0.1467(4) 0.0227(10) Uani 1 1 d . . . . .
H6 H 0.054622 0.097706 0.200569 0.027 Uiso 1 1 calc R . . . .
C7 C 0.0214(4) 0.1162(3) 0.0330(5) 0.0254(11) Uani 1 1 d . . . . .
H7 H -0.062048 0.101776 0.009136 0.030 Uiso 1 1 calc R . . . .
C8 C 0.0724(4) 0.1399(4) -0.0464(4) 0.0246(11) Uani 1 1 d . . . . .
H8 H 0.024096 0.142503 -0.124256 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1949(4) 0.1598(3) -0.0114(4) 0.0206(10) Uani 1 1 d . . . . .
H9 H 0.230732 0.175829 -0.065380 0.025 Uiso 1 1 calc R . . . .
C10 C 0.2648(4) 0.1561(3) 0.1026(4) 0.0178(10) Uani 1 1 d . . . . .
C11 C 0.5447(5) 0.3834(3) 0.1324(4) 0.0214(10) Uani 1 1 d . . . . .
H11 H 0.614556 0.415177 0.132112 0.026 Uiso 1 1 calc R . . . .
C12 C 0.4378(4) 0.4244(3) 0.1312(4) 0.0205(10) Uani 1 1 d . . . . .
H12 H 0.421479 0.487889 0.131084 0.025 Uiso 1 1 calc R . . . .
C13 C 0.3608(4) 0.3534(3) 0.1302(4) 0.0197(10) Uani 1 1 d . . . . .
H13 H 0.280455 0.358831 0.129172 0.024 Uiso 1 1 calc R . . . .
C14 C 0.4901(5) 0.1286(3) 0.4653(4) 0.0241(11) Uani 1 1 d . . . . .
H14A H 0.472090 0.179588 0.507105 0.036 Uiso 1 1 calc GR . . . .
H14B H 0.576023 0.129462 0.475257 0.036 Uiso 1 1 calc GR . . . .
H14C H 0.470465 0.070925 0.494071 0.036 Uiso 1 1 calc DGR . . . .
C15 C 0.6813(4) 0.1469(3) -0.0100(4) 0.0202(10) Uani 1 1 d . . . . .
C16 C 0.6979(4) 0.0655(3) 0.0577(4) 0.0176(9) Uani 1 1 d . . . . .
H16 H 0.661202 0.010247 0.023165 0.021 Uiso 1 1 calc R . . . .
C17 C 0.7670(4) 0.0660(3) 0.1732(4) 0.0185(10) Uani 1 1 d . . . . .
H17 H 0.776829 0.011214 0.215775 0.022 Uiso 1 1 calc R . . . .
C18 C 0.8231(4) 0.1490(4) 0.2280(4) 0.0208(10) Uani 1 1 d . . . . .
C19 C 0.8092(4) 0.2291(3) 0.1614(4) 0.0213(10) Uani 1 1 d . . . . .
H19 H 0.847122 0.284237 0.195078 0.026 Uiso 1 1 calc R . . . .
C20 C 0.7385(4) 0.2269(3) 0.0444(4) 0.0184(10) Uani 1 1 d . . . . .
H20 H 0.729609 0.281386 0.001351 0.022 Uiso 1 1 calc R . . . .
C21 C 0.6064(4) 0.1483(3) -0.1344(4) 0.0207(10) Uani 1 1 d . . . . .
H21 H 0.578035 0.212264 -0.155198 0.025 Uiso 1 1 calc R . . . .
C22 C 0.4960(4) 0.0869(3) -0.1662(4) 0.0240(11) Uani 1 1 d . . . . .
H22A H 0.521445 0.023689 -0.145685 0.036 Uiso 1 1 calc GR . . . .
H22B H 0.452173 0.090747 -0.247807 0.036 Uiso 1 1 calc GR . . . .
H22C H 0.443266 0.106602 -0.125614 0.036 Uiso 1 1 calc GR . . . .
C23 C 0.6876(5) 0.1224(4) -0.2006(4) 0.0290(12) Uani 1 1 d . . . . .
H23A H 0.753114 0.166960 -0.185341 0.044 Uiso 1 1 calc GR . . . .
H23B H 0.640134 0.122091 -0.281654 0.044 Uiso 1 1 calc GR . . . .
H23C H 0.721591 0.061564 -0.177403 0.044 Uiso 1 1 calc GR . . . .
C24 C 0.8895(5) 0.1515(4) 0.3521(4) 0.0261(11) Uani 1 1 d . . . . .
H24A H 0.886708 0.213495 0.380301 0.039 Uiso 1 1 calc GR . . . .
H24B H 0.973632 0.133708 0.368044 0.039 Uiso 1 1 calc GR . . . .
H24C H 0.851799 0.109073 0.389725 0.039 Uiso 1 1 calc GR . . . .
O2S O 0.2820(4) 0.0256(3) 0.5920(3) 0.0363(9) Uani 1 1 d . . . . .
H2SA H 0.271742 0.037265 0.523272 0.054 Uiso 1 1 d DG . . . .
H2SB H 0.321454 -0.023815 0.611401 0.054 Uiso 1 1 d DG . . . .


_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
Os1 O1 2.064(3) . ?
Os1 O2 2.126(3) . ?
Os1 N2 2.090(4) . ?
Os1 C15 2.180(5) . ?
Os1 C16 2.169(4) . ?
Os1 C17 2.184(4) . ?
Os1 C18 2.190(5) . ?
Os1 C19 2.183(5) . ?
Os1 C20 2.161(5) . ?
O1 C1 1.376(6) . ?
O2 C2 1.303(6) . ?
O3 C4 1.249(6) . ?
N1 N2 1.358(5) . ?
N1 C1 1.510(6) . ?
N1 C13 1.343(6) . ?
N2 C11 1.329(6) . ?
C1 C2 1.520(7) . ?
C1 C10 1.509(7) . ?
C2 C3 1.375(7) . ?
C3 C4 1.439(7) . ?
C3 C14 1.497(7) . ?
C4 C5 1.495(7) . ?
C5 C6 1.398(7) . ?
C5 C10 1.387(7) . ?
C6 C7 1.384(7) . ?
C7 C8 1.383(7) . ?
C8 C9 1.391(7) . ?
C9 C10 1.388(7) . ?
C11 C12 1.395(7) . ?
C12 C13 1.381(7) . ?
C15 C16 1.439(7) . ?
C15 C20 1.408(7) . ?
C15 C21 1.510(7) . ?
C16 C17 1.401(7) . ?
C17 C18 1.442(7) . ?
C18 C19 1.419(7) . ?
C18 C24 1.488(7) . ?
C19 C20 1.421(7) . ?
C21 C22 1.520(7) . ?
C21 C23 1.526(7) . ?

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
O1 Os1 O2 76.40(13) . . ?
O1 Os1 N2 76.33(13) . . ?
O1 Os1 C15 99.13(16) . . ?
O1 Os1 C16 95.20(15) . . ?
O1 Os1 C17 116.39(15) . . ?
O1 Os1 C18 152.47(17) . . ?
O1 Os1 C19 165.49(16) . . ?
O1 Os1 C20 127.47(15) . . ?
O2 Os1 C15 161.12(18) . . ?
O2 Os1 C16 122.78(15) . . ?
O2 Os1 C17 96.03(15) . . ?
O2 Os1 C18 93.05(16) . . ?
O2 Os1 C19 117.47(16) . . ?
O2 Os1 C20 154.80(16) . . ?
N2 Os1 O2 80.74(14) . . ?
N2 Os1 C15 116.41(17) . . ?
N2 Os1 C16 152.93(17) . . ?
N2 Os1 C17 165.95(17) . . ?
N2 Os1 C18 127.66(17) . . ?
N2 Os1 C19 100.74(16) . . ?
N2 Os1 C20 96.19(16) . . ?
C15 Os1 C17 69.22(18) . . ?
C15 Os1 C18 82.61(18) . . ?
C15 Os1 C19 69.16(19) . . ?
C16 Os1 C15 38.66(18) . . ?
C16 Os1 C17 37.54(18) . . ?
C16 Os1 C18 68.95(18) . . ?
C16 Os1 C19 80.98(17) . . ?
C17 Os1 C18 38.50(18) . . ?
C19 Os1 C17 68.48(17) . . ?
C19 Os1 C18 37.88(19) . . ?
C20 Os1 C15 37.84(18) . . ?
C20 Os1 C16 68.32(17) . . ?
C20 Os1 C17 80.87(17) . . ?
C20 Os1 C18 68.90(18) . . ?
C20 Os1 C19 38.17(18) . . ?
C1 O1 Os1 104.9(3) . . ?
C2 O2 Os1 112.8(3) . . ?
N2 N1 C1 112.4(3) . . ?
C13 N1 N2 110.1(4) . . ?
C13 N1 C1 137.2(4) . . ?
N1 N2 Os1 111.6(3) . . ?
C11 N2 Os1 141.3(3) . . ?
C11 N2 N1 107.1(4) . . ?
O1 C1 N1 105.8(4) . . ?
O1 C1 C2 108.9(4) . . ?
O1 C1 C10 113.2(4) . . ?
N1 C1 C2 103.1(4) . . ?
C10 C1 N1 109.7(4) . . ?
C10 C1 C2 115.2(4) . . ?
O2 C2 C1 112.1(4) . . ?
O2 C2 C3 124.4(4) . . ?
C3 C2 C1 123.4(4) . . ?
C2 C3 C4 119.1(4) . . ?
C2 C3 C14 121.4(4) . . ?
C4 C3 C14 119.4(4) . . ?
O3 C4 C3 121.4(4) . . ?
O3 C4 C5 118.9(4) . . ?
C3 C4 C5 119.6(4) . . ?
C6 C5 C4 119.0(4) . . ?
C10 C5 C4 122.1(4) . . ?
C10 C5 C6 118.9(4) . . ?
C7 C6 C5 120.3(5) . . ?
C8 C7 C6 120.6(4) . . ?
C7 C8 C9 119.6(5) . . ?
C10 C9 C8 119.9(5) . . ?
C5 C10 C1 119.4(4) . . ?
C5 C10 C9 120.9(4) . . ?
C9 C10 C1 119.7(4) . . ?
N2 C11 C12 109.6(4) . . ?
C13 C12 C11 105.6(4) . . ?
N1 C13 C12 107.5(4) . . ?
C16 C15 Os1 70.3(3) . . ?
C16 C15 C21 122.5(4) . . ?
C20 C15 Os1 70.4(3) . . ?
C20 C15 C16 117.3(5) . . ?
C20 C15 C21 120.2(4) . . ?
C21 C15 Os1 130.5(3) . . ?
C15 C16 Os1 71.1(3) . . ?
C17 C16 Os1 71.8(3) . . ?
C17 C16 C15 121.5(4) . . ?
C16 C17 Os1 70.6(2) . . ?
C16 C17 C18 120.4(4) . . ?
C18 C17 Os1 71.0(3) . . ?
C17 C18 Os1 70.5(3) . . ?
C17 C18 C24 120.7(5) . . ?
C19 C18 Os1 70.8(3) . . ?
C19 C18 C17 118.3(4) . . ?
C19 C18 C24 120.9(5) . . ?
C24 C18 Os1 128.0(4) . . ?
C18 C19 Os1 71.3(3) . . ?
C18 C19 C20 120.2(4) . . ?
C20 C19 Os1 70.1(2) . . ?
C15 C20 Os1 71.8(3) . . ?
C15 C20 C19 122.2(4) . . ?
C19 C20 Os1 71.8(3) . . ?
C15 C21 C22 113.8(4) . . ?
C15 C21 C23 108.3(4) . . ?
C22 C21 C23 110.9(4) . . ?

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
Os1 O1 C1 N1 57.0(4) . . . . ?
Os1 O1 C1 C2 -53.3(4) . . . . ?
Os1 O1 C1 C10 177.2(3) . . . . ?
Os1 O2 C2 C1 -2.7(4) . . . . ?
Os1 O2 C2 C3 177.5(4) . . . . ?
Os1 N2 C11 C12 -179.5(4) . . . . ?
Os1 C15 C16 C17 -53.3(4) . . . . ?
Os1 C15 C20 C19 53.4(4) . . . . ?
Os1 C15 C21 C22 -55.0(6) . . . . ?
Os1 C15 C21 C23 -178.8(4) . . . . ?
Os1 C16 C17 C18 -52.6(4) . . . . ?
Os1 C17 C18 C19 -54.1(4) . . . . ?
Os1 C17 C18 C24 123.3(4) . . . . ?
Os1 C18 C19 C20 -52.2(4) . . . . ?
Os1 C19 C20 C15 -53.4(4) . . . . ?
O1 C1 C2 O2 38.1(5) . . . . ?
O1 C1 C2 C3 -142.1(4) . . . . ?
O1 C1 C10 C5 134.1(4) . . . . ?
O1 C1 C10 C9 -43.9(6) . . . . ?
O2 C2 C3 C4 -169.1(4) . . . . ?
O2 C2 C3 C14 7.5(7) . . . . ?
O3 C4 C5 C6 -2.5(7) . . . . ?
O3 C4 C5 C10 -180.0(4) . . . . ?
N1 N2 C11 C12 1.4(5) . . . . ?
N1 C1 C2 O2 -73.9(5) . . . . ?
N1 C1 C2 C3 105.9(5) . . . . ?
N1 C1 C10 C5 -108.1(5) . . . . ?
N1 C1 C10 C9 74.0(5) . . . . ?
N2 N1 C1 O1 -41.1(5) . . . . ?
N2 N1 C1 C2 73.2(5) . . . . ?
N2 N1 C1 C10 -163.6(4) . . . . ?
N2 N1 C13 C12 0.7(5) . . . . ?
N2 C11 C12 C13 -0.9(5) . . . . ?
C1 N1 N2 Os1 4.1(4) . . . . ?
C1 N1 N2 C11 -176.4(4) . . . . ?
C1 N1 C13 C12 174.1(5) . . . . ?
C1 C2 C3 C4 11.1(7) . . . . ?
C1 C2 C3 C14 -172.3(4) . . . . ?
C2 C1 C10 C5 7.7(6) . . . . ?
C2 C1 C10 C9 -170.2(4) . . . . ?
C2 C3 C4 O3 174.5(4) . . . . ?
C2 C3 C4 C5 -2.7(6) . . . . ?
C3 C4 C5 C6 174.8(4) . . . . ?
C3 C4 C5 C10 -2.7(7) . . . . ?
C4 C5 C6 C7 -177.1(4) . . . . ?
C4 C5 C10 C1 -0.3(7) . . . . ?
C4 C5 C10 C9 177.6(4) . . . . ?
C5 C6 C7 C8 -0.9(7) . . . . ?
C6 C5 C10 C1 -177.8(4) . . . . ?
C6 C5 C10 C9 0.1(7) . . . . ?
C6 C7 C8 C9 0.8(8) . . . . ?
C7 C8 C9 C10 -0.3(7) . . . . ?
C8 C9 C10 C1 177.7(4) . . . . ?
C8 C9 C10 C5 -0.2(7) . . . . ?
C10 C1 C2 O2 166.6(4) . . . . ?
C10 C1 C2 C3 -13.6(6) . . . . ?
C10 C5 C6 C7 0.4(7) . . . . ?
C11 C12 C13 N1 0.1(5) . . . . ?
C13 N1 N2 Os1 179.3(3) . . . . ?
C13 N1 N2 C11 -1.3(5) . . . . ?
C13 N1 C1 O1 145.6(5) . . . . ?
C13 N1 C1 C2 -100.0(6) . . . . ?
C13 N1 C1 C10 23.2(8) . . . . ?
C14 C3 C4 O3 -2.1(7) . . . . ?
C14 C3 C4 C5 -179.4(4) . . . . ?
C15 C16 C17 Os1 53.0(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C15 C20 Os1 -54.0(4) . . . . ?
C16 C15 C20 C19 -0.6(7) . . . . ?
C16 C15 C21 C22 36.0(6) . . . . ?
C16 C15 C21 C23 -87.8(5) . . . . ?
C16 C17 C18 Os1 52.5(4) . . . . ?
C16 C17 C18 C19 -1.6(6) . . . . ?
C16 C17 C18 C24 175.8(4) . . . . ?
C17 C18 C19 Os1 53.9(4) . . . . ?
C17 C18 C19 C20 1.7(7) . . . . ?
C18 C19 C20 Os1 52.8(4) . . . . ?
C18 C19 C20 C15 -0.6(7) . . . . ?
C20 C15 C16 Os1 54.1(4) . . . . ?
C20 C15 C16 C17 0.8(7) . . . . ?
C20 C15 C21 C22 -144.2(4) . . . . ?
C20 C15 C21 C23 92.0(5) . . . . ?
C21 C15 C16 Os1 -126.1(4) . . . . ?
C21 C15 C16 C17 -179.5(4) . . . . ?
C21 C15 C20 Os1 126.2(4) . . . . ?
C21 C15 C20 C19 179.6(4) . . . . ?
C24 C18 C19 Os1 -123.4(5) . . . . ?
C24 C18 C19 C20 -175.6(4) . . . . ?


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

data_mo_hege640_p21n
_database_code_depnum_ccdc_archive 'CCDC 1955187'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
'[(1-(4-amino-1H-\kN2-pyrazol-1-yl)-3-methyl-4-oxo-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2))(\h6-p-cymene)ruthenium(II)]'
_chemical_name_common            ?
_chemical_formula_moiety         'C24 H25 N3 O3 Ru'
_chemical_formula_sum            'C24 H25 N3 O3 Ru'
_chemical_formula_weight         504.54
_chemical_melting_point          ?
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear orange'
_diffrn_ambient_temperature      100.0
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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3136(9)
_cell_length_b                   23.5155(17)
_cell_length_c                   17.8647(15)
_cell_angle_alpha                90
_cell_angle_beta                 102.414(3)
_cell_angle_gamma                90
_cell_volume                     4641.7(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      23.724
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.986
_shelx_estimated_absorpt_T_min   0.933
_exptl_absorpt_coefficient_mu    0.705
_exptl_absorpt_correction_T_max  0.091638
_exptl_absorpt_correction_T_min  0.063523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 189984 reflections, Rint = 0.1516
 (50109 with I > 3sig(I), Rint = 0.0793)
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             2064
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0780
_diffrn_reflns_av_unetI/netI     0.0868
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            16802
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.385
_diffrn_reflns_theta_min         2.384
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sewaled xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6172
_reflns_number_total             8522
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.344
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     569
_refine_ls_number_reflns         8522
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0884
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0714P)²+38.3513P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1915
_refine_ls_wR_factor_ref         0.2108
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C21B ∼ C21B-C1 ∼ C22B-C21B ∼ C21B-C23B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C1) = Uanis(C23B) = Uanis(C22B) = Uanis(C2)
4. Others
 Fixed Sof: H21B(0.75) H21A(0.25) C22B(0.75) H22A(0.75) H22B(0.75) H22C(0.75)
 C23B(0.75) H23A(0.75) H23B(0.75) H23C(0.75) C1(0.25) H1A(0.25) H1B(0.25)
 H1C(0.25) C2(0.25) H2A(0.25) H2B(0.25) H2C(0.25)
5.a Ternary CH refined with riding coordinates:
 C21A(H21C), C21B(H21B), C21B(H21A)
5.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A), C13A(H13A), C16A(H16A),
 C17A(H17A), C19A(H19A), C20A(H20A), C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B),
 C11B(H11B), C13B(H13B), C16B(H16B), C17B(H17B), C19B(H19B), C20B(H20B)
5.c X=CH2 refined with riding coordinates:
 N3A(H3AA,H3AB), N3B(H3BA,H3BB)
5.d Idealised Me refined as rotating group:
 C14A(H14D,H14E,H14F), C22A(H22D,H22E,H22F), C23A(H23D,H23E,H23F), C24A(H24D,
 H24E,H24F), C14B(H14A,H14B,H14C), C24B(H24A,H24B,H24C), C22B(H22A,H22B,H22C),
 C23B(H23A,H23B,H23C), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C)

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.500 0.500 412.7 27.9 ?
2 0.500 0.000 1.000 412.7 27.9 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.76643(6) 0.57540(3) 0.86962(4) 0.0305(2) Uani 1 1 d . . . . .
O1A O 0.5859(5) 0.5857(2) 0.8206(3) 0.0312(12) Uani 1 1 d . . . . .
O2A O 0.7727(5) 0.6126(2) 0.7620(3) 0.0324(13) Uani 1 1 d . . . . .
O3A O 0.4891(5) 0.6873(3) 0.5544(3) 0.0416(15) Uani 1 1 d . . . . .
N1A N 0.6378(6) 0.6808(3) 0.8441(4) 0.0319(15) Uani 1 1 d . . . . .
N2A N 0.7321(6) 0.6606(3) 0.8967(4) 0.0306(15) Uani 1 1 d . . . . .
N3A N 0.7474(6) 0.8112(3) 0.9341(4) 0.0369(17) Uani 1 1 d . . . . .
H3AA H 0.7009 0.8392 0.9121 0.044 Uiso 1 1 calc R . . . .
H3AB H 0.8087 0.8184 0.9725 0.044 Uiso 1 1 calc R . . . .
C1A C 0.5813(7) 0.6377(3) 0.7841(5) 0.0349(19) Uani 1 1 d . . . . .
C2A C 0.6698(8) 0.6362(3) 0.7298(5) 0.0332(19) Uani 1 1 d . . . . .
C3A C 0.6422(8) 0.6549(3) 0.6566(5) 0.0319(19) Uani 1 1 d . . . . .
C4A C 0.5211(8) 0.6743(3) 0.6236(5) 0.0341(19) Uani 1 1 d . . . . .
C5A C 0.4277(8) 0.6760(4) 0.6722(5) 0.037(2) Uani 1 1 d . . . . .
C6A C 0.3108(9) 0.6955(4) 0.6420(6) 0.050(2) Uani 1 1 d . . . . .
H6A H 0.2902 0.7083 0.5904 0.060 Uiso 1 1 calc R . . . .
C7A C 0.2258(9) 0.6965(4) 0.6856(6) 0.048(2) Uani 1 1 d . . . . .
H7A H 0.1483 0.7122 0.6650 0.057 Uiso 1 1 calc R . . . .
C8A C 0.2503(9) 0.6750(4) 0.7594(6) 0.046(2) Uani 1 1 d . . . . .
H8A H 0.1890 0.6732 0.7882 0.056 Uiso 1 1 calc R . . . .
C9A C 0.3659(8) 0.6563(4) 0.7899(5) 0.041(2) Uani 1 1 d . . . . .
H9A H 0.3848 0.6425 0.8410 0.049 Uiso 1 1 calc R . . . .
C10A C 0.4554(7) 0.6571(3) 0.7478(5) 0.0318(18) Uani 1 1 d . . . . .
C11A C 0.7837(7) 0.7055(3) 0.9367(5) 0.0290(17) Uani 1 1 d . . . . .
H11A H 0.8513 0.7037 0.9786 0.035 Uiso 1 1 calc R . . . .
C12A C 0.7240(8) 0.7553(3) 0.9080(5) 0.0291(18) Uani 1 1 d . . . . .
C13A C 0.6310(7) 0.7377(3) 0.8483(5) 0.0310(18) Uani 1 1 d . . . . .
H13A H 0.5734 0.7615 0.8163 0.037 Uiso 1 1 calc R . . . .
C14A C 0.7327(8) 0.6521(4) 0.6048(5) 0.041(2) Uani 1 1 d . . . . .
H14D H 0.7078 0.6226 0.5659 0.062 Uiso 1 1 calc GR . . . .
H14E H 0.8131 0.6429 0.6356 0.062 Uiso 1 1 calc GR . . . .
H14F H 0.7356 0.6890 0.5797 0.062 Uiso 1 1 calc GR . . . .
C15A C 0.7583(9) 0.5176(3) 0.9632(5) 0.038(2) Uani 1 1 d . . . . .
C16A C 0.8636(8) 0.5519(3) 0.9824(5) 0.037(2) Uani 1 1 d . . . . .
H16A H 0.8775 0.5736 1.0283 0.044 Uiso 1 1 calc R . . . .
C17A C 0.9472(8) 0.5545(4) 0.9356(6) 0.042(2) Uani 1 1 d . . . . .
H17A H 1.0188 0.5764 0.9517 0.050 Uiso 1 1 calc R . . . .
C18A C 0.9281(7) 0.5255(3) 0.8648(5) 0.0347(19) Uani 1 1 d . . . . .
C19A C 0.8231(8) 0.4904(3) 0.8456(5) 0.035(2) Uani 1 1 d . . . . .
H19A H 0.8086 0.4692 0.7993 0.042 Uiso 1 1 calc R . . . .
C20A C 0.7417(8) 0.4868(3) 0.8936(5) 0.041(2) Uani 1 1 d . . . . .
H20A H 0.6728 0.4629 0.8793 0.050 Uiso 1 1 calc R . . . .
C21A C 0.6610(8) 0.5132(4) 1.0102(6) 0.043(2) Uani 1 1 d . . . . .
H21C H 0.5810 0.5127 0.9731 0.051 Uiso 1 1 calc R . . . .
C22A C 0.6735(10) 0.4563(4) 1.0539(6) 0.053(3) Uani 1 1 d . . . . .
H22D H 0.6620 0.4248 1.0172 0.080 Uiso 1 1 calc GR . . . .
H22E H 0.6121 0.4542 1.0850 0.080 Uiso 1 1 calc GR . . . .
H22F H 0.7543 0.4538 1.0873 0.080 Uiso 1 1 calc GR . . . .
C23A C 0.6612(12) 0.5645(5) 1.0619(7) 0.070(3) Uani 1 1 d . . . . .
H23D H 0.7365 0.5651 1.1011 0.105 Uiso 1 1 calc GR . . . .
H23E H 0.5921 0.5621 1.0868 0.105 Uiso 1 1 calc GR . . . .
H23F H 0.6550 0.5994 1.0313 0.105 Uiso 1 1 calc GR . . . .
C24A C 1.0073(9) 0.5334(4) 0.8079(6) 0.047(2) Uani 1 1 d . . . . .
H24D H 0.9570 0.5433 0.7578 0.071 Uiso 1 1 calc GR . . . .
H24E H 1.0510 0.4979 0.8036 0.071 Uiso 1 1 calc GR . . . .
H24F H 1.0655 0.5640 0.8253 0.071 Uiso 1 1 calc GR . . . .
Ru1B Ru 0.57106(7) 0.41574(3) 0.67245(4) 0.0376(2) Uani 1 1 d . . . . .
O1B O 0.5627(5) 0.4017(2) 0.7841(3) 0.0378(14) Uani 1 1 d . . . . .
O2B O 0.7472(5) 0.3841(2) 0.7204(3) 0.0399(14) Uani 1 1 d . . . . .
O3B O 0.9429(6) 0.3254(3) 0.9668(4) 0.0506(17) Uani 1 1 d . . . . .
N1B N 0.5667(7) 0.3078(3) 0.7441(4) 0.0358(16) Uani 1 1 d . . . . .
N2B N 0.5305(6) 0.3288(3) 0.6737(4) 0.0346(16) Uani 1 1 d . . . . .
N3B N 0.4895(6) 0.1783(3) 0.6428(4) 0.0301(15) Uani 1 1 d . . . . .
H3BA H 0.5004 0.1495 0.6751 0.036 Uiso 1 1 calc R . . . .
H3BB H 0.4615 0.1722 0.5936 0.036 Uiso 1 1 calc R . . . .
C1B C 0.6273(8) 0.3513(3) 0.8028(4) 0.035(2) Uani 1 1 d . . . . .
C2B C 0.7517(8) 0.3593(3) 0.7865(5) 0.036(2) Uani 1 1 d . . . . .
C3B C 0.8561(8) 0.3454(3) 0.8399(5) 0.038(2) Uani 1 1 d . . . . .
C4B C 0.8489(8) 0.3284(3) 0.9160(5) 0.036(2) Uani 1 1 d . . . . .
C5B C 0.7294(8) 0.3179(3) 0.9338(5) 0.036(2) Uani 1 1 d . . . . .
C6B C 0.7224(9) 0.2952(4) 1.0058(5) 0.043(2) Uani 1 1 d . . . . .
H6B H 0.7946 0.2867 1.0423 0.051 Uiso 1 1 calc R . . . .
C7B C 0.6102(9) 0.2852(4) 1.0238(6) 0.052(3) Uani 1 1 d . . . . .
H7B H 0.6066 0.2700 1.0725 0.063 Uiso 1 1 calc R . . . .
C8B C 0.5039(10) 0.2973(4) 0.9713(6) 0.054(3) Uani 1 1 d . . . . .
H8B H 0.4276 0.2910 0.9840 0.064 Uiso 1 1 calc R . . . .
C9B C 0.5104(8) 0.3190(4) 0.8991(5) 0.041(2) Uani 1 1 d . . . . .
H9B H 0.4381 0.3273 0.8626 0.050 Uiso 1 1 calc R . . . .
C10B C 0.6218(8) 0.3285(3) 0.8808(5) 0.0354(19) Uani 1 1 d . . . . .
C11B C 0.4972(7) 0.2845(3) 0.6278(5) 0.0312(18) Uani 1 1 d . . . . .
H11B H 0.4649 0.2870 0.5742 0.037 Uiso 1 1 calc R . . . .
C12B C 0.5166(7) 0.2334(3) 0.6697(5) 0.0325(19) Uani 1 1 d . . . . .
C13B C 0.5606(8) 0.2501(3) 0.7441(5) 0.033(2) Uani 1 1 d . . . . .
H13B H 0.5826 0.2258 0.7874 0.040 Uiso 1 1 calc R . . . .
C14B C 0.9763(9) 0.3556(4) 0.8198(6) 0.048(2) Uani 1 1 d . . . . .
H14A H 1.0171 0.3874 0.8502 0.071 Uiso 1 1 calc GR . . . .
H14B H 0.9642 0.3647 0.7652 0.071 Uiso 1 1 calc GR . . . .
H14C H 1.0263 0.3213 0.8310 0.071 Uiso 1 1 calc GR . . . .
C15B C 0.4167(9) 0.4731(4) 0.6422(6) 0.048(2) Uani 1 1 d . . . . .
C16B C 0.4247(11) 0.4377(4) 0.5780(5) 0.054(3) Uani 1 1 d . . . . .
H16B H 0.3559 0.4163 0.5538 0.065 Uiso 1 1 calc R . . . .
C17B C 0.5301(10) 0.4339(4) 0.5503(6) 0.049(2) Uani 1 1 d . . . . .
H17B H 0.5317 0.4101 0.5076 0.058 Uiso 1 1 calc R . . . .
C18B C 0.6341(11) 0.4646(4) 0.5841(7) 0.063(3) Uani 1 1 d . . . . .
C19B C 0.6294(10) 0.5017(4) 0.6460(6) 0.051(3) Uani 1 1 d . . . . .
H19B H 0.6977 0.5245 0.6674 0.061 Uiso 1 1 calc R . . . .
C20B C 0.5239(10) 0.5051(4) 0.6759(6) 0.050(3) Uani 1 1 d . . . . .
H20B H 0.5233 0.5289 0.7189 0.059 Uiso 1 1 calc R . . . .
C21B C 0.3047(12) 0.4767(6) 0.6714(7) 0.078(4) Uani 1 1 d D . . . .
H21B H 0.2534 0.4420 0.6583 0.093 Uiso 0.75 1 calc R . P A 1
H21A H 0.2424 0.4723 0.6227 0.093 Uiso 0.25 1 calc R . P A 2
C24B C 0.7547(14) 0.4591(6) 0.5610(9) 0.097(5) Uani 1 1 d . . . . .
H24A H 0.8135 0.4413 0.6027 0.145 Uiso 1 1 calc GR . . . .
H24B H 0.7836 0.4969 0.5505 0.145 Uiso 1 1 calc GR . . . .
H24C H 0.7450 0.4355 0.5148 0.145 Uiso 1 1 calc GR . . . .
C22B C 0.2342(18) 0.5315(8) 0.6432(12) 0.098(5) Uani 0.75 1 d D . P B 1
H22A H 0.2865 0.5646 0.6587 0.148 Uiso 0.75 1 calc GR . P B 1
H22B H 0.1628 0.5342 0.6657 0.148 Uiso 0.75 1 calc GR . P B 1
H22C H 0.2087 0.5306 0.5872 0.148 Uiso 0.75 1 calc GR . P B 1
C23B C 0.3346(18) 0.4885(9) 0.7585(10) 0.098(5) Uani 0.75 1 d D . P B 1
H23A H 0.3811 0.4566 0.7853 0.148 Uiso 0.75 1 calc GR . P B 1
H23B H 0.2592 0.4929 0.7766 0.148 Uiso 0.75 1 calc GR . P B 1
H23C H 0.3824 0.5235 0.7688 0.148 Uiso 0.75 1 calc GR . P B 1
C1 C 0.283(5) 0.4228(16) 0.714(3) 0.098(5) Uani 0.25 1 d D . P B 2
H1A H 0.2566 0.3922 0.6767 0.148 Uiso 0.25 1 calc GR . P B 2
H1B H 0.2202 0.4299 0.7429 0.148 Uiso 0.25 1 calc GR . P B 2
H1C H 0.3582 0.4115 0.7491 0.148 Uiso 0.25 1 calc GR . P B 2
C2 C 0.263(6) 0.5321(17) 0.702(4) 0.098(5) Uani 0.25 1 d D . P B 2
H2A H 0.3015 0.5360 0.7565 0.148 Uiso 0.25 1 calc GR . P B 2
H2B H 0.1752 0.5317 0.6958 0.148 Uiso 0.25 1 calc GR . P B 2
H2C H 0.2870 0.5642 0.6735 0.148 Uiso 0.25 1 calc GR . P B 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
Ru1A O1A 2.056(5) . ?
Ru1A O2A 2.127(6) . ?
Ru1A N2A 2.116(6) . ?
Ru1A C15A 2.171(8) . ?
Ru1A C16A 2.150(9) . ?
Ru1A C17A 2.185(9) . ?
Ru1A C18A 2.190(8) . ?
Ru1A C19A 2.170(8) . ?
Ru1A C20A 2.158(8) . ?
O1A C1A 1.381(9) . ?
O2A C2A 1.307(10) . ?
O3A C4A 1.249(9) . ?
N1A N2A 1.347(9) . ?
N1A C1A 1.513(10) . ?
N1A C13A 1.344(10) . ?
N2A C11A 1.336(10) . ?
N3A C12A 1.402(9) . ?
C1A C2A 1.537(12) . ?
C1A C10A 1.503(11) . ?
C2A C3A 1.351(11) . ?
C3A C4A 1.444(11) . ?
C3A C14A 1.521(12) . ?
C4A C5A 1.507(13) . ?
C5A C6A 1.395(12) . ?
C5A C10A 1.391(12) . ?
C6A C7A 1.361(13) . ?
C7A C8A 1.383(13) . ?
C8A C9A 1.377(12) . ?
C9A C10A 1.386(12) . ?
C11A C12A 1.393(10) . ?
C12A C13A 1.391(11) . ?
C15A C16A 1.419(12) . ?
C15A C20A 1.417(12) . ?
C15A C21A 1.524(13) . ?
C16A C17A 1.391(13) . ?
C17A C18A 1.413(13) . ?
C18A C19A 1.427(11) . ?
C18A C24A 1.503(13) . ?
C19A C20A 1.389(13) . ?
C21A C22A 1.541(12) . ?
C21A C23A 1.520(14) . ?
Ru1B O1B 2.044(6) . ?
Ru1B O2B 2.128(6) . ?
Ru1B N2B 2.096(7) . ?
Ru1B C15B 2.181(10) . ?
Ru1B C16B 2.157(9) . ?
Ru1B C17B 2.174(10) . ?
Ru1B C18B 2.191(11) . ?
Ru1B C19B 2.210(9) . ?
Ru1B C20B 2.173(9) . ?
O1B C1B 1.396(9) . ?
O2B C2B 1.307(10) . ?
O3B C4B 1.243(10) . ?
N1B N2B 1.332(9) . ?
N1B C1B 1.518(10) . ?
N1B C13B 1.360(9) . ?
N2B C11B 1.329(10) . ?
N3B C12B 1.394(10) . ?
C1B C2B 1.509(12) . ?
C1B C10B 1.507(12) . ?
C2B C3B 1.388(12) . ?
C3B C4B 1.436(12) . ?
C3B C14B 1.498(13) . ?
C4B C5B 1.475(13) . ?
C5B C6B 1.411(12) . ?
C5B C10B 1.394(11) . ?
C6B C7B 1.395(13) . ?
C7B C8B 1.386(14) . ?
C8B C9B 1.405(13) . ?
C9B C10B 1.387(12) . ?
C11B C12B 1.408(11) . ?
C12B C13B 1.372(11) . ?
C15B C16B 1.436(14) . ?
C15B C20B 1.444(14) . ?
C15B C21B 1.472(16) . ?
C16B C17B 1.389(15) . ?
C17B C18B 1.401(15) . ?
C18B C19B 1.419(15) . ?
C18B C24B 1.513(17) . ?
C19B C20B 1.412(15) . ?
C21B C22B 1.544(16) . ?
C21B C23B 1.545(16) . ?
C21B C1 1.52(2) . ?
C21B C2 1.53(2) . ?

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
O1A Ru1A O2A 77.8(2) . . ?
O1A Ru1A N2A 76.8(2) . . ?
O1A Ru1A C15A 101.5(3) . . ?
O1A Ru1A C16A 133.7(3) . . ?
O1A Ru1A C17A 170.0(3) . . ?
O1A Ru1A C18A 143.9(3) . . ?
O1A Ru1A C19A 109.5(3) . . ?
O1A Ru1A C20A 92.3(3) . . ?
O2A Ru1A C15A 165.5(3) . . ?
O2A Ru1A C16A 147.5(3) . . ?
O2A Ru1A C17A 111.8(3) . . ?
O2A Ru1A C18A 89.7(3) . . ?
O2A Ru1A C19A 97.5(3) . . ?
O2A Ru1A C20A 127.4(3) . . ?
N2A Ru1A O2A 82.0(2) . . ?
N2A Ru1A C15A 112.1(3) . . ?
N2A Ru1A C16A 96.3(3) . . ?
N2A Ru1A C17A 106.6(3) . . ?
N2A Ru1A C18A 135.4(3) . . ?
N2A Ru1A C19A 173.5(3) . . ?
N2A Ru1A C20A 146.2(3) . . ?
C15A Ru1A C17A 68.5(4) . . ?
C15A Ru1A C18A 82.5(3) . . ?
C16A Ru1A C15A 38.3(3) . . ?
C16A Ru1A C17A 37.4(3) . . ?
C16A Ru1A C18A 68.7(3) . . ?
C16A Ru1A C19A 80.5(3) . . ?
C16A Ru1A C20A 68.2(3) . . ?
C17A Ru1A C18A 37.7(3) . . ?
C19A Ru1A C15A 68.9(3) . . ?
C19A Ru1A C17A 67.5(3) . . ?
C19A Ru1A C18A 38.2(3) . . ?
C20A Ru1A C15A 38.2(3) . . ?
C20A Ru1A C17A 79.8(3) . . ?
C20A Ru1A C18A 68.6(3) . . ?
C20A Ru1A C19A 37.4(3) . . ?
C1A O1A Ru1A 103.8(5) . . ?
C2A O2A Ru1A 111.9(5) . . ?
N2A N1A C1A 114.1(6) . . ?
C13A N1A N2A 111.0(6) . . ?
C13A N1A C1A 133.2(7) . . ?
N1A N2A Ru1A 109.3(5) . . ?
C11A N2A Ru1A 142.2(5) . . ?
C11A N2A N1A 106.4(6) . . ?
O1A C1A N1A 106.9(6) . . ?
O1A C1A C2A 108.3(6) . . ?
O1A C1A C10A 114.1(7) . . ?
N1A C1A C2A 103.3(6) . . ?
C10A C1A N1A 108.6(6) . . ?
C10A C1A C2A 114.8(7) . . ?
O2A C2A C1A 111.8(7) . . ?
O2A C2A C3A 124.3(8) . . ?
C3A C2A C1A 123.9(8) . . ?
C2A C3A C4A 120.0(8) . . ?
C2A C3A C14A 122.0(8) . . ?
C4A C3A C14A 117.9(7) . . ?
O3A C4A C3A 122.0(8) . . ?
O3A C4A C5A 118.3(7) . . ?
C3A C4A C5A 119.6(7) . . ?
C6A C5A C4A 120.6(8) . . ?
C10A C5A C4A 120.8(7) . . ?
C10A C5A C6A 118.6(8) . . ?
C7A C6A C5A 120.7(9) . . ?
C6A C7A C8A 121.2(9) . . ?
C9A C8A C7A 118.2(9) . . ?
C8A C9A C10A 121.6(9) . . ?
C5A C10A C1A 120.7(8) . . ?
C9A C10A C1A 119.8(8) . . ?
C9A C10A C5A 119.5(7) . . ?
N2A C11A C12A 110.3(7) . . ?
C11A C12A N3A 128.6(7) . . ?
C13A C12A N3A 126.3(7) . . ?
C13A C12A C11A 105.1(7) . . ?
N1A C13A C12A 107.1(7) . . ?
C16A C15A Ru1A 70.0(5) . . ?
C16A C15A C21A 125.0(8) . . ?
C20A C15A Ru1A 70.4(5) . . ?
C20A C15A C16A 116.7(8) . . ?
C20A C15A C21A 118.2(8) . . ?
C21A C15A Ru1A 128.4(6) . . ?
C15A C16A Ru1A 71.6(5) . . ?
C17A C16A Ru1A 72.7(5) . . ?
C17A C16A C15A 121.5(8) . . ?
C16A C17A Ru1A 69.9(5) . . ?
C16A C17A C18A 121.6(8) . . ?
C18A C17A Ru1A 71.4(5) . . ?
C17A C18A Ru1A 71.0(5) . . ?
C17A C18A C19A 117.0(8) . . ?
C17A C18A C24A 123.2(8) . . ?
C19A C18A Ru1A 70.1(5) . . ?
C19A C18A C24A 119.7(8) . . ?
C24A C18A Ru1A 125.8(6) . . ?
C18A C19A Ru1A 71.7(4) . . ?
C20A C19A Ru1A 70.8(5) . . ?
C20A C19A C18A 121.1(8) . . ?
C15A C20A Ru1A 71.4(4) . . ?
C19A C20A Ru1A 71.7(5) . . ?
C19A C20A C15A 122.0(8) . . ?
C15A C21A C22A 109.9(7) . . ?
C23A C21A C15A 112.0(8) . . ?
C23A C21A C22A 113.1(9) . . ?
O1B Ru1B O2B 77.7(2) . . ?
O1B Ru1B N2B 77.1(2) . . ?
O1B Ru1B C15B 98.0(3) . . ?
O1B Ru1B C16B 127.8(4) . . ?
O1B Ru1B C17B 165.2(3) . . ?
O1B Ru1B C18B 151.4(4) . . ?
O1B Ru1B C19B 115.8(3) . . ?
O1B Ru1B C20B 93.7(3) . . ?
O2B Ru1B C15B 161.3(3) . . ?
O2B Ru1B C16B 153.4(4) . . ?
O2B Ru1B C17B 116.9(3) . . ?
O2B Ru1B C18B 92.9(4) . . ?
O2B Ru1B C19B 96.3(3) . . ?
O2B Ru1B C20B 122.8(3) . . ?
N2B Ru1B O2B 80.9(2) . . ?
N2B Ru1B C15B 116.2(3) . . ?
N2B Ru1B C16B 96.3(3) . . ?
N2B Ru1B C17B 101.7(3) . . ?
N2B Ru1B C18B 128.7(4) . . ?
N2B Ru1B C19B 166.1(4) . . ?
N2B Ru1B C20B 152.6(4) . . ?
C15B Ru1B C18B 82.2(4) . . ?
C15B Ru1B C19B 69.0(4) . . ?
C16B Ru1B C15B 38.7(4) . . ?
C16B Ru1B C17B 37.4(4) . . ?
C16B Ru1B C18B 68.0(4) . . ?
C16B Ru1B C19B 80.1(4) . . ?
C16B Ru1B C20B 68.8(3) . . ?
C17B Ru1B C15B 69.1(4) . . ?
C17B Ru1B C18B 37.5(4) . . ?
C17B Ru1B C19B 67.3(4) . . ?
C18B Ru1B C19B 37.6(4) . . ?
C20B Ru1B C15B 38.7(4) . . ?
C20B Ru1B C17B 80.6(4) . . ?
C20B Ru1B C18B 68.5(4) . . ?
C20B Ru1B C19B 37.6(4) . . ?
C1B O1B Ru1B 103.8(5) . . ?
C2B O2B Ru1B 111.8(5) . . ?
N2B N1B C1B 113.8(6) . . ?
N2B N1B C13B 111.4(7) . . ?
C13B N1B C1B 133.5(7) . . ?
N1B N2B Ru1B 110.4(5) . . ?
C11B N2B Ru1B 142.3(6) . . ?
C11B N2B N1B 106.3(7) . . ?
O1B C1B N1B 105.7(6) . . ?
O1B C1B C2B 108.0(7) . . ?
O1B C1B C10B 113.6(7) . . ?
C2B C1B N1B 104.6(7) . . ?
C10B C1B N1B 107.2(7) . . ?
C10B C1B C2B 116.7(7) . . ?
O2B C2B C1B 111.9(7) . . ?
O2B C2B C3B 126.0(8) . . ?
C3B C2B C1B 121.9(8) . . ?
C2B C3B C4B 120.2(8) . . ?
C2B C3B C14B 118.7(8) . . ?
C4B C3B C14B 120.7(8) . . ?
O3B C4B C3B 119.5(8) . . ?
O3B C4B C5B 120.9(8) . . ?
C3B C4B C5B 119.5(8) . . ?
C6B C5B C4B 119.6(8) . . ?
C10B C5B C4B 122.0(8) . . ?
C10B C5B C6B 118.3(9) . . ?
C7B C6B C5B 120.4(9) . . ?
C8B C7B C6B 120.7(10) . . ?
C7B C8B C9B 119.1(10) . . ?
C10B C9B C8B 120.3(9) . . ?
C5B C10B C1B 119.2(8) . . ?
C9B C10B C1B 119.7(8) . . ?
C9B C10B C5B 121.1(8) . . ?
N2B C11B C12B 110.5(7) . . ?
N3B C12B C11B 127.9(7) . . ?
C13B C12B N3B 127.3(7) . . ?
C13B C12B C11B 104.7(7) . . ?
N1B C13B C12B 107.0(7) . . ?
C16B C15B Ru1B 69.8(6) . . ?
C16B C15B C20B 116.3(10) . . ?
C16B C15B C21B 121.5(10) . . ?
C20B C15B Ru1B 70.3(5) . . ?
C20B C15B C21B 122.2(11) . . ?
C21B C15B Ru1B 130.7(7) . . ?
C15B C16B Ru1B 71.6(5) . . ?
C17B C16B Ru1B 71.9(6) . . ?
C17B C16B C15B 121.9(10) . . ?
C16B C17B Ru1B 70.7(6) . . ?
C16B C17B C18B 121.3(10) . . ?
C18B C17B Ru1B 72.0(6) . . ?
C17B C18B Ru1B 70.6(6) . . ?
C17B C18B C19B 118.9(11) . . ?
C17B C18B C24B 124.1(12) . . ?
C19B C18B Ru1B 71.9(6) . . ?
C19B C18B C24B 116.9(12) . . ?
C24B C18B Ru1B 127.2(8) . . ?
C18B C19B Ru1B 70.5(6) . . ?
C20B C19B Ru1B 69.8(5) . . ?
C20B C19B C18B 120.4(10) . . ?
C15B C20B Ru1B 70.9(5) . . ?
C19B C20B Ru1B 72.6(5) . . ?
C19B C20B C15B 121.1(9) . . ?
C15B C21B C22B 110.8(12) . . ?
C15B C21B C23B 110.4(12) . . ?
C15B C21B C1 112(2) . . ?
C15B C21B C2 122(3) . . ?
C22B C21B C23B 99.5(14) . . ?
C1 C21B C2 116(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1A O1A C1A N1A -55.9(6) . . . . ?
Ru1A O1A C1A C2A 54.8(6) . . . . ?
Ru1A O1A C1A C10A -175.9(6) . . . . ?
Ru1A O2A C2A C1A 8.2(7) . . . . ?
Ru1A O2A C2A C3A -169.0(6) . . . . ?
Ru1A N2A C11A C12A 158.7(7) . . . . ?
Ru1A C15A C16A C17A -55.1(7) . . . . ?
Ru1A C15A C20A C19A 53.2(7) . . . . ?
Ru1A C15A C21A C22A 164.0(7) . . . . ?
Ru1A C15A C21A C23A -69.4(11) . . . . ?
Ru1A C16A C17A C18A -51.3(7) . . . . ?
Ru1A C17A C18A C19A -54.6(6) . . . . ?
Ru1A C17A C18A C24A 120.9(8) . . . . ?
Ru1A C18A C19A C20A -52.9(7) . . . . ?
Ru1A C19A C20A C15A -53.0(7) . . . . ?
O1A C1A C2A O2A -43.4(9) . . . . ?
O1A C1A C2A C3A 133.9(8) . . . . ?
O1A C1A C10A C5A -130.5(8) . . . . ?
O1A C1A C10A C9A 49.5(10) . . . . ?
O2A C2A C3A C4A 172.8(7) . . . . ?
O2A C2A C3A C14A -2.6(13) . . . . ?
O3A C4A C5A C6A -4.6(12) . . . . ?
O3A C4A C5A C10A 174.3(8) . . . . ?
N1A N2A C11A C12A -1.8(9) . . . . ?
N1A C1A C2A O2A 69.7(8) . . . . ?
N1A C1A C2A C3A -113.0(8) . . . . ?
N1A C1A C10A C5A 110.4(9) . . . . ?
N1A C1A C10A C9A -69.5(9) . . . . ?
N2A N1A C1A O1A 36.4(9) . . . . ?
N2A N1A C1A C2A -77.8(8) . . . . ?
N2A N1A C1A C10A 159.9(7) . . . . ?
N2A N1A C13A C12A -1.6(10) . . . . ?
N2A C11A C12A N3A 178.7(8) . . . . ?
N2A C11A C12A C13A 0.8(10) . . . . ?
N3A C12A C13A N1A -177.5(8) . . . . ?
C1A N1A N2A Ru1A 2.2(8) . . . . ?
C1A N1A N2A C11A 169.7(7) . . . . ?
C1A N1A C13A C12A -165.9(8) . . . . ?
C1A C2A C3A C4A -4.2(12) . . . . ?
C1A C2A C3A C14A -179.6(7) . . . . ?
C2A C1A C10A C5A -4.6(11) . . . . ?
C2A C1A C10A C9A 175.5(7) . . . . ?
C2A C3A C4A O3A -173.9(8) . . . . ?
C2A C3A C4A C5A 2.6(11) . . . . ?
C3A C4A C5A C6A 178.8(8) . . . . ?
C3A C4A C5A C10A -2.3(12) . . . . ?
C4A C5A C6A C7A 179.2(9) . . . . ?
C4A C5A C10A C1A 3.5(12) . . . . ?
C4A C5A C10A C9A -176.6(8) . . . . ?
C5A C6A C7A C8A -3.9(16) . . . . ?
C6A C5A C10A C1A -177.6(8) . . . . ?
C6A C5A C10A C9A 2.3(12) . . . . ?
C6A C7A C8A C9A 4.7(15) . . . . ?
C7A C8A C9A C10A -1.9(14) . . . . ?
C8A C9A C10A C1A 178.4(8) . . . . ?
C8A C9A C10A C5A -1.6(13) . . . . ?
C10A C1A C2A O2A -172.2(6) . . . . ?
C10A C1A C2A C3A 5.1(11) . . . . ?
C10A C5A C6A C7A 0.4(14) . . . . ?
C11A C12A C13A N1A 0.4(10) . . . . ?
C13A N1A N2A Ru1A -165.4(6) . . . . ?
C13A N1A N2A C11A 2.1(9) . . . . ?
C13A N1A C1A O1A -159.7(8) . . . . ?
C13A N1A C1A C2A 86.2(10) . . . . ?
C13A N1A C1A C10A -36.1(12) . . . . ?
C14A C3A C4A O3A 1.7(12) . . . . ?
C14A C3A C4A C5A 178.2(7) . . . . ?
C15A C16A C17A Ru1A 54.6(7) . . . . ?
C15A C16A C17A C18A 3.3(13) . . . . ?
C16A C15A C20A Ru1A -54.2(6) . . . . ?
C16A C15A C20A C19A -1.0(12) . . . . ?
C16A C15A C21A C22A -104.7(10) . . . . ?
C16A C15A C21A C23A 21.9(12) . . . . ?
C16A C17A C18A Ru1A 50.7(7) . . . . ?
C16A C17A C18A C19A -3.9(12) . . . . ?
C16A C17A C18A C24A 171.6(8) . . . . ?
C17A C18A C19A Ru1A 55.0(6) . . . . ?
C17A C18A C19A C20A 2.2(11) . . . . ?
C18A C19A C20A Ru1A 53.3(7) . . . . ?
C18A C19A C20A C15A 0.3(12) . . . . ?
C20A C15A C16A Ru1A 54.3(6) . . . . ?
C20A C15A C16A C17A -0.8(12) . . . . ?
C20A C15A C21A C22A 77.4(10) . . . . ?
C20A C15A C21A C23A -155.9(8) . . . . ?
C21A C15A C16A Ru1A -123.6(8) . . . . ?
C21A C15A C16A C17A -178.7(8) . . . . ?
C21A C15A C20A Ru1A 123.9(7) . . . . ?
C21A C15A C20A C19A 177.0(7) . . . . ?
C24A C18A C19A Ru1A -120.7(7) . . . . ?
C24A C18A C19A C20A -173.6(8) . . . . ?
Ru1B O1B C1B N1B -56.1(7) . . . . ?
Ru1B O1B C1B C2B 55.5(6) . . . . ?
Ru1B O1B C1B C10B -173.4(6) . . . . ?
Ru1B O2B C2B C1B 10.0(8) . . . . ?
Ru1B O2B C2B C3B -165.1(7) . . . . ?
Ru1B N2B C11B C12B 164.5(7) . . . . ?
Ru1B C15B C16B C17B -53.7(8) . . . . ?
Ru1B C15B C20B C19B 54.8(8) . . . . ?
Ru1B C15B C21B C22B 169.3(12) . . . . ?
Ru1B C15B C21B C23B 60.1(16) . . . . ?
Ru1B C15B C21B C1 -17(3) . . . . ?
Ru1B C15B C21B C2 127(3) . . . . ?
Ru1B C16B C17B C18B -53.3(9) . . . . ?
Ru1B C17B C18B C19B -55.2(8) . . . . ?
Ru1B C17B C18B C24B 122.4(10) . . . . ?
Ru1B C18B C19B C20B -50.7(8) . . . . ?
Ru1B C19B C20B C15B -54.0(8) . . . . ?
O1B C1B C2B O2B -44.7(8) . . . . ?
O1B C1B C2B C3B 130.7(8) . . . . ?
O1B C1B C10B C5B -124.7(8) . . . . ?
O1B C1B C10B C9B 54.5(10) . . . . ?
O2B C2B C3B C4B 168.0(8) . . . . ?
O2B C2B C3B C14B -4.2(13) . . . . ?
O3B C4B C5B C6B -10.3(12) . . . . ?
O3B C4B C5B C10B 171.1(8) . . . . ?
N1B N2B C11B C12B -2.1(9) . . . . ?
N1B C1B C2B O2B 67.6(8) . . . . ?
N1B C1B C2B C3B -117.0(8) . . . . ?
N1B C1B C10B C5B 118.9(8) . . . . ?
N1B C1B C10B C9B -61.9(9) . . . . ?
N2B N1B C1B O1B 38.5(9) . . . . ?
N2B N1B C1B C2B -75.5(8) . . . . ?
N2B N1B C1B C10B 160.0(7) . . . . ?
N2B N1B C13B C12B -0.9(10) . . . . ?
N2B C11B C12B N3B 177.7(8) . . . . ?
N2B C11B C12B C13B 1.6(10) . . . . ?
N3B C12B C13B N1B -176.5(8) . . . . ?
C1B N1B N2B Ru1B -0.7(8) . . . . ?
C1B N1B N2B C11B 170.6(7) . . . . ?
C1B N1B C13B C12B -166.7(9) . . . . ?
C1B C2B C3B C4B -6.7(12) . . . . ?
C1B C2B C3B C14B -179.0(7) . . . . ?
C2B C1B C10B C5B 2.0(10) . . . . ?
C2B C1B C10B C9B -178.8(7) . . . . ?
C2B C3B C4B O3B -167.9(8) . . . . ?
C2B C3B C4B C5B 8.8(12) . . . . ?
C3B C4B C5B C6B 173.0(8) . . . . ?
C3B C4B C5B C10B -5.6(12) . . . . ?
C4B C5B C6B C7B 179.7(8) . . . . ?
C4B C5B C10B C1B 0.2(11) . . . . ?
C4B C5B C10B C9B -179.1(7) . . . . ?
C5B C6B C7B C8B 0.1(14) . . . . ?
C6B C5B C10B C1B -178.5(7) . . . . ?
C6B C5B C10B C9B 2.3(12) . . . . ?
C6B C7B C8B C9B 0.9(15) . . . . ?
C7B C8B C9B C10B -0.3(14) . . . . ?
C8B C9B C10B C1B 179.4(8) . . . . ?
C8B C9B C10B C5B -1.4(13) . . . . ?
C10B C1B C2B O2B -174.1(6) . . . . ?
C10B C1B C2B C3B 1.3(11) . . . . ?
C10B C5B C6B C7B -1.7(12) . . . . ?
C11B C12B C13B N1B -0.4(10) . . . . ?
C13B N1B N2B Ru1B -169.5(6) . . . . ?
C13B N1B N2B C11B 1.9(10) . . . . ?
C13B N1B C1B O1B -156.0(9) . . . . ?
C13B N1B C1B C2B 90.0(11) . . . . ?
C13B N1B C1B C10B -34.5(13) . . . . ?
C14B C3B C4B O3B 4.2(12) . . . . ?
C14B C3B C4B C5B -179.1(7) . . . . ?
C15B C16B C17B Ru1B 53.5(8) . . . . ?
C15B C16B C17B C18B 0.2(15) . . . . ?
C16B C15B C20B Ru1B -54.1(7) . . . . ?
C16B C15B C20B C19B 0.7(13) . . . . ?
C16B C15B C21B C22B -101.2(15) . . . . ?
C16B C15B C21B C23B 149.6(12) . . . . ?
C16B C15B C21B C1 73(3) . . . . ?
C16B C15B C21B C2 -144(3) . . . . ?
C16B C17B C18B Ru1B 52.8(8) . . . . ?
C16B C17B C18B C19B -2.4(15) . . . . ?
C16B C17B C18B C24B 175.1(10) . . . . ?
C17B C18B C19B Ru1B 54.6(8) . . . . ?
C17B C18B C19B C20B 3.8(14) . . . . ?
C18B C19B C20B Ru1B 51.0(8) . . . . ?
C18B C19B C20B C15B -3.0(14) . . . . ?
C20B C15B C16B Ru1B 54.4(7) . . . . ?
C20B C15B C16B C17B 0.7(13) . . . . ?
C20B C15B C21B C22B 78.3(16) . . . . ?
C20B C15B C21B C23B -30.9(16) . . . . ?
C20B C15B C21B C1 -108(3) . . . . ?
C20B C15B C21B C2 36(3) . . . . ?
C21B C15B C16B Ru1B -126.1(9) . . . . ?
C21B C15B C16B C17B -179.7(9) . . . . ?
C21B C15B C20B Ru1B 126.3(10) . . . . ?
C21B C15B C20B C19B -178.9(9) . . . . ?
C24B C18B C19B Ru1B -123.2(9) . . . . ?
C24B C18B C19B C20B -173.9(9) . . . . ?





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

data_mo_hege579_1_p-1
_database_code_depnum_ccdc_archive 'CCDC 1955184'
loop_
_audit_author_name
_audit_author_address
'Alexander Roller'
;University of Vienna
Austria
;
_audit_update_record             
;
2019-09-23 deposited with the CCDC.	2020-01-08 downloaded from the CCDC.
;
_audit_creation_date             2019-09-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2013-2
_chemical_name_systematic        
'[(1-(1H-\kN2-indazol-1-yl)-3-methyl-4-oxo-1,4-dihydronaphtalene-1,2-bis(olato)-\kO1-\kO2))(\h6-p-cymene)osmium(II)]'
_chemical_name_common            ?
_chemical_formula_moiety         'C28 H26 N2 O3 Os'
_chemical_formula_sum            'C28 H26 N2 O3 Os'
_chemical_formula_weight         628.71
_chemical_melting_point          ?
_exptl_crystal_description       block
_exptl_crystal_colour            'clear yellow'
_diffrn_ambient_temperature      100.0
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'
Os Os -1.2165 7.6030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_chemical_absolute_configuration ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4724(3)
_cell_length_b                   15.5715(4)
_cell_length_c                   17.4570(5)
_cell_angle_alpha                107.6878(10)
_cell_angle_beta                 99.3524(10)
_cell_angle_gamma                108.3467(10)
_cell_volume                     2702.76(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9253
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      29.979
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.648
_shelx_estimated_absorpt_T_min   0.450
_exptl_absorpt_coefficient_mu    4.747
_exptl_absorpt_correction_T_max  0.0990
_exptl_absorpt_correction_T_min  0.0294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. 
wR2(int) was 0.1443 before and 0.0875 after correction.
The Ratio of minimum to maximum transmission is 0.2970.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0511
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72850
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.103
_diffrn_reflns_theta_min         2.300
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed xray tube'
_diffrn_source_type              'Incoatec IuS'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9841
_reflns_number_total             11905
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       APEX3
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         3.654
_refine_diff_density_min         -1.692
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         11905
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0237P)²+45.5397P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1186
_refine_ls_wR_factor_ref         0.1242
_refine_special_details          
;_olex2_refinement_description
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C25A(H25A), C25B(H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C11A(H11A), C14A(H14A), C15A(H15A),
 C16A(H16A), C17A(H17A), C20A(H20A), C21A(H21A), C23A(H23A), C24A(H24A),
 C6B(H6B), C7B(H7B), C8B(H8B), C9B(H9B), C11B(H11B), C14B(H14B), C15B(H15B),
 C16B(H16B), C17B(H17B), C20B(H20B), C21B(H21B), C23B(H23B), C24B(H24B)
2.c Idealised Me refined as rotating group:
 C18A(H18A,H18B,H18C), C26A(H26A,H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,
 H28B,H28C), C18B(H18D,H18E,H18F), C26B(H26D,H26E,H26F), C27B(H27D,H27E,H27F),
 C28B(H28D,H28E,H28F)

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.152 0.500 592.1 140.3 ?,SQUEEZE
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1A Os 0.17152(3) 0.86300(2) 0.08775(2) 0.02126(8) Uani 1 1 d . . . . .
O1A O 0.3442(5) 0.8498(4) 0.1202(3) 0.0202(11) Uani 1 1 d . . . . .
O2A O 0.1584(5) 0.8123(4) 0.1872(3) 0.0277(12) Uani 1 1 d . . . . .
O3A O 0.3821(9) 0.6770(6) 0.3348(4) 0.059(2) Uani 1 1 d . . . . .
N1A N 0.2155(6) 0.6848(4) 0.0549(4) 0.0197(13) Uani 1 1 d . . . . .
N2A N 0.1313(6) 0.7170(5) 0.0187(4) 0.0239(14) Uani 1 1 d . . . . .
C1A C 0.3128(7) 0.7646(5) 0.1348(5) 0.0217(15) Uani 1 1 d . . . . .
C2A C 0.2386(8) 0.7715(6) 0.1997(5) 0.0245(16) Uani 1 1 d . . . . .
C3A C 0.2587(9) 0.7388(6) 0.2638(5) 0.035(2) Uani 1 1 d . . . . .
C4A C 0.3613(11) 0.7073(8) 0.2763(5) 0.046(3) Uani 1 1 d . . . . .
C5A C 0.4443(10) 0.7054(6) 0.2198(5) 0.035(2) Uani 1 1 d . . . . .
C6A C 0.5508(10) 0.6759(7) 0.2334(6) 0.044(3) Uani 1 1 d . . . . .
H6A H 0.5660 0.6543 0.2780 0.053 Uiso 1 1 calc R . . . .
C7A C 0.6300(11) 0.6789(8) 0.1827(7) 0.047(3) Uani 1 1 d . . . . .
H7A H 0.6998 0.6593 0.1923 0.057 Uiso 1 1 calc R . . . .
C8A C 0.6089(9) 0.7102(6) 0.1179(7) 0.038(2) Uani 1 1 d . . . . .
H8A H 0.6641 0.7124 0.0828 0.046 Uiso 1 1 calc R . . . .
C9A C 0.5073(8) 0.7383(6) 0.1042(6) 0.0325(19) Uani 1 1 d . . . . .
H9A H 0.4932 0.7595 0.0592 0.039 Uiso 1 1 calc R . . . .
C10A C 0.4265(8) 0.7365(6) 0.1535(5) 0.0256(17) Uani 1 1 d . . . . .
C11A C 0.0504(7) 0.6436(6) -0.0502(5) 0.0227(16) Uani 1 1 d . . . . .
H11A H -0.0177 0.6464 -0.0870 0.027 Uiso 1 1 calc R . . . .
C12A C 0.0804(7) 0.5608(6) -0.0606(5) 0.0214(15) Uani 1 1 d . . . . .
C13A C 0.1869(7) 0.5895(5) 0.0095(5) 0.0209(15) Uani 1 1 d . . . . .
C14A C 0.2407(8) 0.5232(6) 0.0210(5) 0.0243(16) Uani 1 1 d . . . . .
H14A H 0.3111 0.5418 0.0680 0.029 Uiso 1 1 calc R . . . .
C15A C 0.1870(7) 0.4305(6) -0.0390(5) 0.0254(16) Uani 1 1 d . . . . .
H15A H 0.2210 0.3839 -0.0329 0.030 Uiso 1 1 calc R . . . .
C16A C 0.0815(8) 0.4010(6) -0.1105(5) 0.0241(16) Uani 1 1 d . . . . .
H16A H 0.0483 0.3361 -0.1511 0.029 Uiso 1 1 calc R . . . .
C17A C 0.0282(8) 0.4646(6) -0.1211(5) 0.0247(16) Uani 1 1 d . . . . .
H17A H -0.0425 0.4447 -0.1683 0.030 Uiso 1 1 calc R . . . .
C18A C 0.1785(11) 0.7461(8) 0.3237(6) 0.049(3) Uani 1 1 d . . . . .
H18A H 0.2226 0.8082 0.3720 0.073 Uiso 1 1 calc GR . . . .
H18B H 0.1652 0.6917 0.3430 0.073 Uiso 1 1 calc GR . . . .
H18C H 0.0954 0.7430 0.2953 0.073 Uiso 1 1 calc GR . . . .
C19A C 0.2241(9) 0.9596(6) 0.0218(5) 0.0308(19) Uani 1 1 d . . . . .
C20A C 0.2565(8) 1.0164(6) 0.1096(5) 0.0267(17) Uani 1 1 d . . . . .
H20A H 0.3413 1.0636 0.1377 0.032 Uiso 1 1 calc R . . . .
C21A C 0.1673(8) 1.0045(6) 0.1549(6) 0.033(2) Uani 1 1 d . . . . .
H21A H 0.1921 1.0438 0.2130 0.039 Uiso 1 1 calc R . . . .
C22A C 0.0387(9) 0.9337(7) 0.1152(7) 0.042(2) Uani 1 1 d . . . . .
C23A C 0.0023(9) 0.8819(7) 0.0283(6) 0.042(2) Uani 1 1 d . . . . .
H23A H -0.0847 0.8395 0.0000 0.050 Uiso 1 1 calc R . . . .
C24A C 0.0929(10) 0.8918(6) -0.0179(6) 0.040(2) Uani 1 1 d . . . . .
H24A H 0.0668 0.8531 -0.0761 0.048 Uiso 1 1 calc R . . . .
C25A C 0.3255(11) 0.9678(7) -0.0232(6) 0.042(2) Uani 1 1 d . . . . .
H25A H 0.4073 0.9855 0.0196 0.051 Uiso 1 1 calc R . . . .
C26A C 0.3059(14) 0.8728(9) -0.0934(7) 0.060(3) Uani 1 1 d . . . . .
H26A H 0.2896 0.8199 -0.0723 0.090 Uiso 1 1 calc GR . . . .
H26B H 0.3830 0.8812 -0.1125 0.090 Uiso 1 1 calc GR . . . .
H26C H 0.2325 0.8565 -0.1404 0.090 Uiso 1 1 calc GR . . . .
C27A C 0.3450(18) 1.0533(9) -0.0520(9) 0.085(5) Uani 1 1 d . . . . .
H27A H 0.2665 1.0403 -0.0934 0.127 Uiso 1 1 calc GR . . . .
H27B H 0.4159 1.0611 -0.0775 0.127 Uiso 1 1 calc GR . . . .
H27C H 0.3653 1.1133 -0.0037 0.127 Uiso 1 1 calc GR . . . .
C28A C -0.0506(11) 0.9117(9) 0.1689(10) 0.075(4) Uani 1 1 d . . . . .
H28A H -0.1229 0.8492 0.1365 0.112 Uiso 1 1 calc GR . . . .
H28B H -0.0827 0.9639 0.1856 0.112 Uiso 1 1 calc GR . . . .
H28C H -0.0035 0.9080 0.2191 0.112 Uiso 1 1 calc GR . . . .
Os1B Os 0.51258(3) 0.84726(2) 0.62775(2) 0.01930(8) Uani 1 1 d . . . . .
O1B O 0.4879(5) 0.8082(4) 0.7288(3) 0.0208(11) Uani 1 1 d . . . . .
O2B O 0.6781(5) 0.8218(4) 0.6652(3) 0.0223(11) Uani 1 1 d . . . . .
O3B O 0.8317(7) 0.6889(5) 0.8478(4) 0.0441(17) Uani 1 1 d . . . . .
N1B N 0.4522(6) 0.6553(4) 0.6337(4) 0.0199(13) Uani 1 1 d . . . . .
N2B N 0.4337(6) 0.6949(5) 0.5744(4) 0.0208(13) Uani 1 1 d . . . . .
C1B C 0.5293(7) 0.7329(5) 0.7193(4) 0.0197(15) Uani 1 1 d . . . . .
C2B C 0.6664(7) 0.7695(5) 0.7117(5) 0.0209(15) Uani 1 1 d . . . . .
C3B C 0.7652(8) 0.7534(6) 0.7517(5) 0.0268(17) Uani 1 1 d . . . . .
C4B C 0.7434(8) 0.7051(7) 0.8102(6) 0.032(2) Uani 1 1 d . . . . .
C5B C 0.6162(9) 0.6719(6) 0.8227(5) 0.0291(18) Uani 1 1 d . . . . .
C6B C 0.5957(12) 0.6222(7) 0.8779(6) 0.045(3) Uani 1 1 d . . . . .
H6B H 0.6628 0.6089 0.9051 0.054 Uiso 1 1 calc R . . . .
C7B C 0.4763(12) 0.5930(7) 0.8923(6) 0.046(3) Uani 1 1 d . . . . .
H7B H 0.4624 0.5584 0.9285 0.055 Uiso 1 1 calc R . . . .
C8B C 0.3782(11) 0.6130(7) 0.8555(6) 0.041(2) Uani 1 1 d . . . . .
H8B H 0.2987 0.5941 0.8680 0.049 Uiso 1 1 calc R . . . .
C9B C 0.3944(9) 0.6604(6) 0.8002(5) 0.0308(19) Uani 1 1 d . . . . .
H9B H 0.3264 0.6736 0.7740 0.037 Uiso 1 1 calc R . . . .
C10B C 0.5136(8) 0.6886(5) 0.7837(5) 0.0241(16) Uani 1 1 d . . . . .
C11B C 0.3768(7) 0.6232(6) 0.5005(5) 0.0232(16) Uani 1 1 d . . . . .
H11B H 0.3526 0.6314 0.4493 0.028 Uiso 1 1 calc R . . . .
C12B C 0.3569(7) 0.5329(5) 0.5082(4) 0.0196(15) Uani 1 1 d . . . . .
C13B C 0.4099(7) 0.5563(6) 0.5951(5) 0.0213(15) Uani 1 1 d . . . . .
C14B C 0.4108(8) 0.4824(6) 0.6255(5) 0.0256(17) Uani 1 1 d . . . . .
H14B H 0.4467 0.4974 0.6833 0.031 Uiso 1 1 calc R . . . .
C15B C 0.3583(9) 0.3889(6) 0.5689(5) 0.0299(19) Uani 1 1 d . . . . .
H15B H 0.3587 0.3383 0.5884 0.036 Uiso 1 1 calc R . . . .
C16B C 0.3032(8) 0.3626(6) 0.4828(5) 0.0278(18) Uani 1 1 d . . . . .
H16B H 0.2665 0.2958 0.4459 0.033 Uiso 1 1 calc R . . . .
C17B C 0.3029(8) 0.4348(6) 0.4523(5) 0.0246(16) Uani 1 1 d . . . . .
H17B H 0.2666 0.4183 0.3943 0.029 Uiso 1 1 calc R . . . .
C18B C 0.8970(8) 0.7901(7) 0.7419(6) 0.037(2) Uani 1 1 d . . . . .
H18D H 0.9273 0.7366 0.7285 0.055 Uiso 1 1 calc GR . . . .
H18E H 0.9552 0.8430 0.7944 0.055 Uiso 1 1 calc GR . . . .
H18F H 0.8946 0.8146 0.6964 0.055 Uiso 1 1 calc GR . . . .
C19B C 0.4018(9) 0.9375(6) 0.6459(5) 0.0287(18) Uani 1 1 d . . . . .
C20B C 0.3615(9) 0.8754(6) 0.5604(5) 0.0289(18) Uani 1 1 d . . . . .
H20B H 0.2731 0.8362 0.5337 0.035 Uiso 1 1 calc R . . . .
C21B C 0.4516(9) 0.8707(6) 0.5135(5) 0.0292(18) Uani 1 1 d . . . . .
H21B H 0.4221 0.8280 0.4562 0.035 Uiso 1 1 calc R . . . .
C22B C 0.5846(8) 0.9283(6) 0.5506(5) 0.0277(18) Uani 1 1 d . . . . .
C23B C 0.6239(9) 0.9936(6) 0.6365(6) 0.036(2) Uani 1 1 d . . . . .
H23B H 0.7121 1.0342 0.6624 0.043 Uiso 1 1 calc R . . . .
C24B C 0.5385(9) 0.9995(6) 0.6826(5) 0.0302(19) Uani 1 1 d . . . . .
H24B H 0.5685 1.0444 0.7393 0.036 Uiso 1 1 calc R . . . .
C25B C 0.3163(11) 0.9421(9) 0.7010(7) 0.047(3) Uani 1 1 d . . . . .
H25B H 0.3682 0.9587 0.7591 0.057 Uiso 1 1 calc R . . . .
C26B C 0.2733(13) 1.0274(10) 0.7022(8) 0.063(3) Uani 1 1 d . . . . .
H26D H 0.2093 1.0081 0.6491 0.095 Uiso 1 1 calc GR . . . .
H26E H 0.3476 1.0850 0.7097 0.095 Uiso 1 1 calc GR . . . .
H26F H 0.2359 1.0430 0.7487 0.095 Uiso 1 1 calc GR . . . .
C27B C 0.2036(12) 0.8487(10) 0.6775(9) 0.063(3) Uani 1 1 d . . . . .
H27D H 0.2335 0.7958 0.6753 0.094 Uiso 1 1 calc GR . . . .
H27E H 0.1473 0.8331 0.6224 0.094 Uiso 1 1 calc GR . . . .
H27F H 0.1564 0.8561 0.7194 0.094 Uiso 1 1 calc GR . . . .
C28B C 0.6801(11) 0.9185(9) 0.5027(8) 0.053(3) Uani 1 1 d . . . . .
H28D H 0.6449 0.8535 0.4578 0.079 Uiso 1 1 calc GR . . . .
H28E H 0.7594 0.9269 0.5408 0.079 Uiso 1 1 calc GR . . . .
H28F H 0.6985 0.9685 0.4784 0.079 Uiso 1 1 calc GR . . . .


_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
Os1A O1A 2.062(5) . ?
Os1A O2A 2.122(6) . ?
Os1A N2A 2.081(7) . ?
Os1A C19A 2.158(8) . ?
Os1A C20A 2.159(8) . ?
Os1A C21A 2.179(8) . ?
Os1A C22A 2.176(9) . ?
Os1A C23A 2.197(8) . ?
Os1A C24A 2.152(8) . ?
O1A C1A 1.375(9) . ?
O2A C2A 1.298(10) . ?
O3A C4A 1.268(11) . ?
N1A N2A 1.372(9) . ?
N1A C1A 1.518(9) . ?
N1A C13A 1.353(9) . ?
N2A C11A 1.322(10) . ?
C1A C2A 1.522(11) . ?
C1A C10A 1.519(11) . ?
C2A C3A 1.379(12) . ?
C3A C4A 1.421(15) . ?
C3A C18A 1.503(13) . ?
C4A C5A 1.479(15) . ?
C5A C6A 1.445(14) . ?
C5A C10A 1.392(11) . ?
C6A C7A 1.367(16) . ?
C7A C8A 1.378(14) . ?
C8A C9A 1.380(12) . ?
C9A C10A 1.362(13) . ?
C11A C12A 1.404(11) . ?
C12A C13A 1.424(11) . ?
C12A C17A 1.410(11) . ?
C13A C14A 1.406(11) . ?
C14A C15A 1.367(11) . ?
C15A C16A 1.430(11) . ?
C16A C17A 1.358(11) . ?
C19A C20A 1.433(11) . ?
C19A C24A 1.441(13) . ?
C19A C25A 1.500(14) . ?
C20A C21A 1.393(13) . ?
C21A C22A 1.433(12) . ?
C22A C23A 1.401(14) . ?
C22A C28A 1.528(16) . ?
C23A C24A 1.415(15) . ?
C25A C26A 1.530(14) . ?
C25A C27A 1.526(13) . ?
Os1B O1B 2.065(5) . ?
Os1B O2B 2.102(5) . ?
Os1B N2B 2.084(6) . ?
Os1B C19B 2.162(8) . ?
Os1B C20B 2.169(8) . ?
Os1B C21B 2.179(8) . ?
Os1B C22B 2.197(8) . ?
Os1B C23B 2.177(8) . ?
Os1B C24B 2.170(8) . ?
O1B C1B 1.374(9) . ?
O2B C2B 1.307(9) . ?
O3B C4B 1.252(10) . ?
N1B N2B 1.377(8) . ?
N1B C1B 1.510(9) . ?
N1B C13B 1.362(10) . ?
N2B C11B 1.315(10) . ?
C1B C2B 1.539(11) . ?
C1B C10B 1.493(10) . ?
C2B C3B 1.366(11) . ?
C3B C4B 1.449(12) . ?
C3B C18B 1.497(12) . ?
C4B C5B 1.464(13) . ?
C5B C6B 1.412(13) . ?
C5B C10B 1.399(11) . ?
C6B C7B 1.390(16) . ?
C7B C8B 1.372(15) . ?
C8B C9B 1.385(12) . ?
C9B C10B 1.405(12) . ?
C11B C12B 1.404(11) . ?
C12B C13B 1.424(10) . ?
C12B C17B 1.404(10) . ?
C13B C14B 1.409(10) . ?
C14B C15B 1.356(11) . ?
C15B C16B 1.408(11) . ?
C16B C17B 1.383(11) . ?
C19B C20B 1.412(12) . ?
C19B C24B 1.465(13) . ?
C19B C25B 1.484(13) . ?
C20B C21B 1.424(12) . ?
C21B C22B 1.420(12) . ?
C22B C23B 1.431(13) . ?
C22B C28B 1.500(13) . ?
C23B C24B 1.373(13) . ?
C25B C26B 1.551(15) . ?
C25B C27B 1.495(17) . ?

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
O1A Os1A O2A 76.4(2) . . ?
O1A Os1A N2A 76.5(2) . . ?
O1A Os1A C19A 98.8(3) . . ?
O1A Os1A C20A 94.8(3) . . ?
O1A Os1A C21A 115.6(3) . . ?
O1A Os1A C22A 151.2(3) . . ?
O1A Os1A C23A 166.7(3) . . ?
O1A Os1A C24A 128.7(3) . . ?
O2A Os1A C19A 160.7(3) . . ?
O2A Os1A C20A 122.3(3) . . ?
O2A Os1A C21A 95.5(3) . . ?
O2A Os1A C22A 92.0(3) . . ?
O2A Os1A C23A 116.7(3) . . ?
O2A Os1A C24A 153.7(3) . . ?
N2A Os1A O2A 82.7(2) . . ?
N2A Os1A C19A 114.7(3) . . ?
N2A Os1A C20A 151.3(3) . . ?
N2A Os1A C21A 167.2(3) . . ?
N2A Os1A C22A 128.8(3) . . ?
N2A Os1A C23A 101.8(3) . . ?
N2A Os1A C24A 95.0(3) . . ?
C19A Os1A C20A 38.8(3) . . ?
C19A Os1A C21A 69.5(3) . . ?
C19A Os1A C22A 83.5(4) . . ?
C19A Os1A C23A 69.7(4) . . ?
C20A Os1A C21A 37.5(3) . . ?
C20A Os1A C22A 69.1(3) . . ?
C20A Os1A C23A 80.4(3) . . ?
C21A Os1A C23A 67.5(3) . . ?
C22A Os1A C21A 38.4(3) . . ?
C22A Os1A C23A 37.4(4) . . ?
C24A Os1A C19A 39.0(4) . . ?
C24A Os1A C20A 69.0(3) . . ?
C24A Os1A C21A 81.0(3) . . ?
C24A Os1A C22A 69.0(4) . . ?
C24A Os1A C23A 38.0(4) . . ?
C1A O1A Os1A 104.3(4) . . ?
C2A O2A Os1A 113.0(5) . . ?
N2A N1A C1A 111.8(6) . . ?
C13A N1A N2A 110.4(6) . . ?
C13A N1A C1A 137.7(6) . . ?
N1A N2A Os1A 111.4(5) . . ?
C11A N2A Os1A 140.6(6) . . ?
C11A N2A N1A 108.0(6) . . ?
O1A C1A N1A 106.4(6) . . ?
O1A C1A C2A 108.4(6) . . ?
O1A C1A C10A 113.1(6) . . ?
N1A C1A C2A 104.3(6) . . ?
N1A C1A C10A 108.2(6) . . ?
C10A C1A C2A 115.7(7) . . ?
O2A C2A C1A 111.8(7) . . ?
O2A C2A C3A 125.8(8) . . ?
C3A C2A C1A 122.4(8) . . ?
C2A C3A C4A 119.6(8) . . ?
C2A C3A C18A 118.8(9) . . ?
C4A C3A C18A 121.4(9) . . ?
O3A C4A C3A 120.9(10) . . ?
O3A C4A C5A 117.8(10) . . ?
C3A C4A C5A 121.2(8) . . ?
C6A C5A C4A 121.5(8) . . ?
C10A C5A C4A 121.2(8) . . ?
C10A C5A C6A 117.2(9) . . ?
C7A C6A C5A 120.7(9) . . ?
C6A C7A C8A 120.1(9) . . ?
C7A C8A C9A 119.7(10) . . ?
C10A C9A C8A 121.8(9) . . ?
C5A C10A C1A 119.1(8) . . ?
C9A C10A C1A 120.4(7) . . ?
C9A C10A C5A 120.5(8) . . ?
N2A C11A C12A 109.7(7) . . ?
C11A C12A C13A 105.7(7) . . ?
C11A C12A C17A 134.3(7) . . ?
C17A C12A C13A 120.0(7) . . ?
N1A C13A C12A 106.2(7) . . ?
N1A C13A C14A 132.5(7) . . ?
C14A C13A C12A 121.3(7) . . ?
C15A C14A C13A 116.7(7) . . ?
C14A C15A C16A 122.6(7) . . ?
C17A C16A C15A 120.7(7) . . ?
C16A C17A C12A 118.5(7) . . ?
C20A C19A Os1A 70.7(5) . . ?
C20A C19A C24A 116.4(8) . . ?
C20A C19A C25A 120.4(8) . . ?
C24A C19A Os1A 70.3(5) . . ?
C24A C19A C25A 123.1(8) . . ?
C25A C19A Os1A 126.5(6) . . ?
C19A C20A Os1A 70.6(5) . . ?
C21A C20A Os1A 72.0(5) . . ?
C21A C20A C19A 121.9(8) . . ?
C20A C21A Os1A 70.5(5) . . ?
C20A C21A C22A 120.9(8) . . ?
C22A C21A Os1A 70.7(5) . . ?
C21A C22A Os1A 70.9(5) . . ?
C21A C22A C28A 119.4(10) . . ?
C23A C22A Os1A 72.1(5) . . ?
C23A C22A C21A 118.2(9) . . ?
C23A C22A C28A 122.2(10) . . ?
C28A C22A Os1A 124.3(8) . . ?
C22A C23A Os1A 70.5(5) . . ?
C22A C23A C24A 121.1(8) . . ?
C24A C23A Os1A 69.3(5) . . ?
C19A C24A Os1A 70.7(5) . . ?
C23A C24A Os1A 72.7(5) . . ?
C23A C24A C19A 121.2(8) . . ?
C19A C25A C26A 114.7(9) . . ?
C19A C25A C27A 110.2(9) . . ?
C27A C25A C26A 112.9(9) . . ?
O1B Os1B O2B 76.7(2) . . ?
O1B Os1B N2B 76.7(2) . . ?
O1B Os1B C19B 94.7(3) . . ?
O1B Os1B C20B 118.7(3) . . ?
O1B Os1B C21B 155.6(3) . . ?
O1B Os1B C22B 162.6(3) . . ?
O1B Os1B C23B 125.0(3) . . ?
O1B Os1B C24B 99.0(3) . . ?
O2B Os1B C19B 150.8(3) . . ?
O2B Os1B C20B 164.4(3) . . ?
O2B Os1B C21B 126.2(3) . . ?
O2B Os1B C22B 96.8(3) . . ?
O2B Os1B C23B 92.5(3) . . ?
O2B Os1B C24B 113.4(3) . . ?
N2B Os1B O2B 81.4(2) . . ?
N2B Os1B C19B 124.4(3) . . ?
N2B Os1B C20B 99.0(3) . . ?
N2B Os1B C21B 96.7(3) . . ?
N2B Os1B C22B 118.7(3) . . ?
N2B Os1B C23B 155.5(3) . . ?
N2B Os1B C24B 163.6(3) . . ?
C19B Os1B C20B 38.0(3) . . ?
C19B Os1B C21B 69.3(3) . . ?
C19B Os1B C22B 83.1(3) . . ?
C19B Os1B C23B 69.4(4) . . ?
C19B Os1B C24B 39.5(3) . . ?
C20B Os1B C21B 38.2(3) . . ?
C20B Os1B C22B 69.2(3) . . ?
C20B Os1B C23B 80.8(3) . . ?
C20B Os1B C24B 68.9(3) . . ?
C21B Os1B C22B 37.9(3) . . ?
C23B Os1B C21B 67.9(3) . . ?
C23B Os1B C22B 38.2(3) . . ?
C24B Os1B C21B 80.6(3) . . ?
C24B Os1B C22B 68.4(3) . . ?
C24B Os1B C23B 36.8(4) . . ?
C1B O1B Os1B 104.9(4) . . ?
C2B O2B Os1B 113.4(5) . . ?
N2B N1B C1B 112.0(6) . . ?
C13B N1B N2B 109.4(6) . . ?
C13B N1B C1B 137.8(6) . . ?
N1B N2B Os1B 111.4(4) . . ?
C11B N2B Os1B 140.0(5) . . ?
C11B N2B N1B 108.4(6) . . ?
O1B C1B N1B 106.7(6) . . ?
O1B C1B C2B 107.3(6) . . ?
O1B C1B C10B 114.5(6) . . ?
N1B C1B C2B 103.7(6) . . ?
C10B C1B N1B 108.9(6) . . ?
C10B C1B C2B 114.9(6) . . ?
O2B C2B C1B 111.7(6) . . ?
O2B C2B C3B 124.1(8) . . ?
C3B C2B C1B 124.2(7) . . ?
C2B C3B C4B 118.5(8) . . ?
C2B C3B C18B 122.2(8) . . ?
C4B C3B C18B 119.1(7) . . ?
O3B C4B C3B 120.3(8) . . ?
O3B C4B C5B 119.9(8) . . ?
C3B C4B C5B 119.8(7) . . ?
C6B C5B C4B 119.0(8) . . ?
C10B C5B C4B 123.0(7) . . ?
C10B C5B C6B 118.0(9) . . ?
C7B C6B C5B 119.4(9) . . ?
C8B C7B C6B 121.7(9) . . ?
C7B C8B C9B 120.4(10) . . ?
C8B C9B C10B 118.5(9) . . ?
C5B C10B C1B 118.9(8) . . ?
C5B C10B C9B 121.9(7) . . ?
C9B C10B C1B 119.1(7) . . ?
N2B C11B C12B 110.2(7) . . ?
C11B C12B C13B 105.2(6) . . ?
C17B C12B C11B 135.1(7) . . ?
C17B C12B C13B 119.7(7) . . ?
N1B C13B C12B 106.7(6) . . ?
N1B C13B C14B 132.5(7) . . ?
C14B C13B C12B 120.8(7) . . ?
C15B C14B C13B 117.3(7) . . ?
C14B C15B C16B 123.7(7) . . ?
C17B C16B C15B 119.5(7) . . ?
C16B C17B C12B 119.1(7) . . ?
C20B C19B Os1B 71.3(5) . . ?
C20B C19B C24B 117.1(8) . . ?
C20B C19B C25B 124.6(9) . . ?
C24B C19B Os1B 70.5(4) . . ?
C24B C19B C25B 118.2(8) . . ?
C25B C19B Os1B 127.4(6) . . ?
C19B C20B Os1B 70.7(5) . . ?
C19B C20B C21B 121.0(8) . . ?
C21B C20B Os1B 71.3(5) . . ?
C20B C21B Os1B 70.5(4) . . ?
C22B C21B Os1B 71.8(5) . . ?
C22B C21B C20B 121.5(8) . . ?
C21B C22B Os1B 70.4(4) . . ?
C21B C22B C23B 117.2(8) . . ?
C21B C22B C28B 121.3(9) . . ?
C23B C22B Os1B 70.1(5) . . ?
C23B C22B C28B 121.5(9) . . ?
C28B C22B Os1B 128.5(6) . . ?
C22B C23B Os1B 71.7(5) . . ?
C24B C23B Os1B 71.3(5) . . ?
C24B C23B C22B 122.2(8) . . ?
C19B C24B Os1B 69.9(4) . . ?
C23B C24B Os1B 71.9(5) . . ?
C23B C24B C19B 121.0(8) . . ?
C19B C25B C26B 108.1(9) . . ?
C19B C25B C27B 114.5(9) . . ?
C27B C25B C26B 111.3(10) . . ?

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
Os1A O1A C1A N1A 57.0(6) . . . . ?
Os1A O1A C1A C2A -54.7(6) . . . . ?
Os1A O1A C1A C10A 175.6(5) . . . . ?
Os1A O2A C2A C1A -4.3(7) . . . . ?
Os1A O2A C2A C3A 174.6(6) . . . . ?
Os1A N2A C11A C12A 179.4(6) . . . . ?
Os1A C19A C20A C21A -52.7(7) . . . . ?
Os1A C19A C24A C23A 54.5(7) . . . . ?
Os1A C19A C25A C26A 58.5(12) . . . . ?
Os1A C19A C25A C27A -172.8(9) . . . . ?
Os1A C20A C21A C22A -51.7(8) . . . . ?
Os1A C21A C22A C23A -56.3(8) . . . . ?
Os1A C21A C22A C28A 119.2(10) . . . . ?
Os1A C22A C23A C24A -49.4(8) . . . . ?
Os1A C23A C24A C19A -53.6(7) . . . . ?
O1A C1A C2A O2A 40.2(8) . . . . ?
O1A C1A C2A C3A -138.8(7) . . . . ?
O1A C1A C10A C5A 135.2(7) . . . . ?
O1A C1A C10A C9A -47.2(10) . . . . ?
O2A C2A C3A C4A -171.7(8) . . . . ?
O2A C2A C3A C18A 2.8(12) . . . . ?
O3A C4A C5A C6A -3.9(15) . . . . ?
O3A C4A C5A C10A 179.2(9) . . . . ?
N1A N2A C11A C12A 0.0(9) . . . . ?
N1A C1A C2A O2A -72.8(7) . . . . ?
N1A C1A C2A C3A 108.2(8) . . . . ?
N1A C1A C10A C5A -107.3(8) . . . . ?
N1A C1A C10A C9A 70.4(9) . . . . ?
N1A C13A C14A C15A -179.5(8) . . . . ?
N2A N1A C1A O1A -38.6(8) . . . . ?
N2A N1A C1A C2A 75.9(7) . . . . ?
N2A N1A C1A C10A -160.4(6) . . . . ?
N2A N1A C13A C12A 1.6(8) . . . . ?
N2A N1A C13A C14A -178.1(8) . . . . ?
N2A C11A C12A C13A 0.9(9) . . . . ?
N2A C11A C12A C17A -179.9(8) . . . . ?
C1A N1A N2A Os1A 0.3(7) . . . . ?
C1A N1A N2A C11A 179.9(6) . . . . ?
C1A N1A C13A C12A -179.7(8) . . . . ?
C1A N1A C13A C14A 0.6(15) . . . . ?
C1A C2A C3A C4A 7.1(12) . . . . ?
C1A C2A C3A C18A -178.4(7) . . . . ?
C2A C1A C10A C5A 9.3(10) . . . . ?
C2A C1A C10A C9A -173.1(7) . . . . ?
C2A C3A C4A O3A 180.0(9) . . . . ?
C2A C3A C4A C5A -2.3(14) . . . . ?
C3A C4A C5A C6A 178.4(9) . . . . ?
C3A C4A C5A C10A 1.5(14) . . . . ?
C4A C5A C6A C7A -177.0(9) . . . . ?
C4A C5A C10A C1A -5.2(12) . . . . ?
C4A C5A C10A C9A 177.1(8) . . . . ?
C5A C6A C7A C8A 0.0(15) . . . . ?
C6A C5A C10A C1A 177.7(7) . . . . ?
C6A C5A C10A C9A 0.1(12) . . . . ?
C6A C7A C8A C9A -0.2(15) . . . . ?
C7A C8A C9A C10A 0.3(14) . . . . ?
C8A C9A C10A C1A -177.9(8) . . . . ?
C8A C9A C10A C5A -0.2(13) . . . . ?
C10A C1A C2A O2A 168.5(6) . . . . ?
C10A C1A C2A C3A -10.5(11) . . . . ?
C10A C5A C6A C7A 0.0(13) . . . . ?
C11A C12A C13A N1A -1.5(8) . . . . ?
C11A C12A C13A C14A 178.2(7) . . . . ?
C11A C12A C17A C16A -178.8(8) . . . . ?
C12A C13A C14A C15A 0.8(11) . . . . ?
C13A N1A N2A Os1A 179.4(5) . . . . ?
C13A N1A N2A C11A -1.1(8) . . . . ?
C13A N1A C1A O1A 142.7(8) . . . . ?
C13A N1A C1A C2A -102.8(10) . . . . ?
C13A N1A C1A C10A 20.9(12) . . . . ?
C13A C12A C17A C16A 0.3(11) . . . . ?
C13A C14A C15A C16A 0.3(12) . . . . ?
C14A C15A C16A C17A -1.1(13) . . . . ?
C15A C16A C17A C12A 0.8(12) . . . . ?
C17A C12A C13A N1A 179.1(7) . . . . ?
C17A C12A C13A C14A -1.1(11) . . . . ?
C18A C3A C4A O3A 5.7(15) . . . . ?
C18A C3A C4A C5A -176.7(9) . . . . ?
C19A C20A C21A Os1A 52.1(7) . . . . ?
C19A C20A C21A C22A 0.4(13) . . . . ?
C20A C19A C24A Os1A -55.2(6) . . . . ?
C20A C19A C24A C23A -0.7(12) . . . . ?
C20A C19A C25A C26A 146.0(9) . . . . ?
C20A C19A C25A C27A -85.3(12) . . . . ?
C20A C21A C22A Os1A 51.6(8) . . . . ?
C20A C21A C22A C23A -4.7(14) . . . . ?
C20A C21A C22A C28A 170.8(9) . . . . ?
C21A C22A C23A Os1A 55.7(8) . . . . ?
C21A C22A C23A C24A 6.2(14) . . . . ?
C22A C23A C24A Os1A 50.0(8) . . . . ?
C22A C23A C24A C19A -3.6(13) . . . . ?
C24A C19A C20A Os1A 55.0(6) . . . . ?
C24A C19A C20A C21A 2.2(12) . . . . ?
C24A C19A C25A C26A -30.4(12) . . . . ?
C24A C19A C25A C27A 98.4(11) . . . . ?
C25A C19A C20A Os1A -121.6(7) . . . . ?
C25A C19A C20A C21A -174.4(8) . . . . ?
C25A C19A C24A Os1A 121.3(8) . . . . ?
C25A C19A C24A C23A 175.8(8) . . . . ?
C28A C22A C23A Os1A -119.7(10) . . . . ?
C28A C22A C23A C24A -169.2(10) . . . . ?
Os1B O1B C1B N1B -56.2(6) . . . . ?
Os1B O1B C1B C2B 54.4(6) . . . . ?
Os1B O1B C1B C10B -176.8(5) . . . . ?
Os1B O2B C2B C1B 5.3(7) . . . . ?
Os1B O2B C2B C3B -171.8(6) . . . . ?
Os1B N2B C11B C12B 174.5(6) . . . . ?
Os1B C19B C20B C21B -52.6(7) . . . . ?
Os1B C19B C24B C23B 52.7(7) . . . . ?
Os1B C19B C25B C26B 172.2(8) . . . . ?
Os1B C19B C25B C27B -63.1(12) . . . . ?
Os1B C20B C21B C22B -52.7(7) . . . . ?
Os1B C21B C22B C23B -54.0(6) . . . . ?
Os1B C21B C22B C28B 123.8(8) . . . . ?
Os1B C22B C23B C24B -52.5(7) . . . . ?
Os1B C23B C24B C19B -51.9(7) . . . . ?
O1B C1B C2B O2B -40.6(8) . . . . ?
O1B C1B C2B C3B 136.4(7) . . . . ?
O1B C1B C10B C5B -133.2(7) . . . . ?
O1B C1B C10B C9B 49.9(10) . . . . ?
O2B C2B C3B C4B 171.9(7) . . . . ?
O2B C2B C3B C18B -3.7(12) . . . . ?
O3B C4B C5B C6B 0.4(13) . . . . ?
O3B C4B C5B C10B 179.1(8) . . . . ?
N1B N2B C11B C12B -0.7(9) . . . . ?
N1B C1B C2B O2B 72.1(7) . . . . ?
N1B C1B C2B C3B -110.9(8) . . . . ?
N1B C1B C10B C5B 107.5(8) . . . . ?
N1B C1B C10B C9B -69.4(9) . . . . ?
N1B C13B C14B C15B 179.2(8) . . . . ?
N2B N1B C1B O1B 39.6(8) . . . . ?
N2B N1B C1B C2B -73.5(7) . . . . ?
N2B N1B C1B C10B 163.7(6) . . . . ?
N2B N1B C13B C12B -2.8(8) . . . . ?
N2B N1B C13B C14B 177.2(8) . . . . ?
N2B C11B C12B C13B -1.0(9) . . . . ?
N2B C11B C12B C17B -179.6(9) . . . . ?
C1B N1B N2B Os1B -2.6(7) . . . . ?
C1B N1B N2B C11B 174.1(6) . . . . ?
C1B N1B C13B C12B -171.5(8) . . . . ?
C1B N1B C13B C14B 8.5(16) . . . . ?
C1B C2B C3B C4B -4.8(12) . . . . ?
C1B C2B C3B C18B 179.6(7) . . . . ?
C2B C1B C10B C5B -8.4(10) . . . . ?
C2B C1B C10B C9B 174.7(7) . . . . ?
C2B C3B C4B O3B 179.8(8) . . . . ?
C2B C3B C4B C5B 2.2(12) . . . . ?
C3B C4B C5B C6B 178.0(8) . . . . ?
C3B C4B C5B C10B -3.2(13) . . . . ?
C4B C5B C6B C7B 178.0(8) . . . . ?
C4B C5B C10B C1B 6.6(12) . . . . ?
C4B C5B C10B C9B -176.6(8) . . . . ?
C5B C6B C7B C8B -1.4(14) . . . . ?
C6B C5B C10B C1B -174.6(7) . . . . ?
C6B C5B C10B C9B 2.2(12) . . . . ?
C6B C7B C8B C9B 2.2(15) . . . . ?
C7B C8B C9B C10B -0.8(14) . . . . ?
C8B C9B C10B C1B 175.4(7) . . . . ?
C8B C9B C10B C5B -1.4(12) . . . . ?
C10B C1B C2B O2B -169.2(6) . . . . ?
C10B C1B C2B C3B 7.9(10) . . . . ?
C10B C5B C6B C7B -0.8(12) . . . . ?
C11B C12B C13B N1B 2.3(8) . . . . ?
C11B C12B C13B C14B -177.7(7) . . . . ?
C11B C12B C17B C16B 177.9(9) . . . . ?
C12B C13B C14B C15B -0.7(12) . . . . ?
C13B N1B N2B Os1B -174.4(5) . . . . ?
C13B N1B N2B C11B 2.3(8) . . . . ?
C13B N1B C1B O1B -151.9(8) . . . . ?
C13B N1B C1B C2B 95.0(10) . . . . ?
C13B N1B C1B C10B -27.8(12) . . . . ?
C13B C12B C17B C16B -0.6(12) . . . . ?
C13B C14B C15B C16B -0.4(14) . . . . ?
C14B C15B C16B C17B 1.0(14) . . . . ?
C15B C16B C17B C12B -0.4(13) . . . . ?
C17B C12B C13B N1B -178.8(7) . . . . ?
C17B C12B C13B C14B 1.2(12) . . . . ?
C18B C3B C4B O3B -4.5(13) . . . . ?
C18B C3B C4B C5B 177.9(8) . . . . ?
C19B C20B C21B Os1B 52.4(7) . . . . ?
C19B C20B C21B C22B -0.4(12) . . . . ?
C20B C19B C24B Os1B -55.7(6) . . . . ?
C20B C19B C24B C23B -2.9(11) . . . . ?
C20B C19B C25B C26B -95.7(11) . . . . ?
C20B C19B C25B C27B 28.9(13) . . . . ?
C20B C21B C22B Os1B 52.2(7) . . . . ?
C20B C21B C22B C23B -1.8(11) . . . . ?
C20B C21B C22B C28B 176.0(8) . . . . ?
C21B C22B C23B Os1B 54.1(6) . . . . ?
C21B C22B C23B C24B 1.6(12) . . . . ?
C22B C23B C24B Os1B 52.7(7) . . . . ?
C22B C23B C24B C19B 0.8(12) . . . . ?
C24B C19B C20B Os1B 55.3(6) . . . . ?
C24B C19B C20B C21B 2.7(11) . . . . ?
C24B C19B C25B C26B 86.1(11) . . . . ?
C24B C19B C25B C27B -149.3(9) . . . . ?
C25B C19B C20B Os1B -123.0(9) . . . . ?
C25B C19B C20B C21B -175.6(8) . . . . ?
C25B C19B C24B Os1B 122.7(8) . . . . ?
C25B C19B C24B C23B 175.5(8) . . . . ?
C28B C22B C23B Os1B -123.7(8) . . . . ?
C28B C22B C23B C24B -176.2(8) . . . . ?





