# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2026

####################################################################### 
# 
# 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_alro129
_database_code_depnum_ccdc_archive 'CCDC 2422945'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-26
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O3 Ru, C4 H10 O'
_chemical_formula_sum            'C31 H40 N2 O4 Ru'
_chemical_formula_weight         605.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7041(11)
_cell_length_b                   12.6241(15)
_cell_length_c                   14.1057(14)
_cell_angle_alpha                103.754(8)
_cell_angle_beta                 100.413(8)
_cell_angle_gamma                112.528(8)
_cell_volume                     1477.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9356
_cell_measurement_temperature    100
_cell_measurement_theta_max      21.75
_cell_measurement_theta_min      1.54
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.930
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  0.9836
_exptl_absorpt_correction_T_min  0.5908
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.361
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.073
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0673
_diffrn_reflns_av_unetI/netI     0.1639
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.924
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            30235
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.924
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.840
_diffrn_reflns_theta_min         2.384
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.924
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4092
_reflns_number_total             7146
_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       'X-Area Recipe 1.36.0.0 (STOE, 2020)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)'
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         0.981
_refine_diff_density_min         -1.384
_refine_diff_density_rms         0.105
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.911
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         7146
_refine_ls_number_restraints     395
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0433
_refine_ls_restrained_S_all      0.892
_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)+(0.0349P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0808
_refine_ls_wR_factor_ref         0.0852
_refine_special_details          
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25Z-C26 ∼ C25Z-C27Z
 with sigma of 0.02
 C24-C26 ∼ C24-C27Z
 with sigma of 0.02
3. Restrained planarity
 C24, C26, C25Z, C27Z
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(H24C)=Sof(H24D)=Sof(C25Z)=Sof(H25Z)=Sof(C26Z)=Sof(H26D)=Sof(H26E)=
 Sof(H26F)=Sof(C27Z)=Sof(H27D)=Sof(H27E)=Sof(H27F)=1-FVAR(1)
 Sof(H24A)=Sof(H24B)=Sof(C25)=Sof(H25)=Sof(C26)=Sof(H26A)=Sof(H26B)=Sof(H26C)=
 Sof(C27)=Sof(H27A)=Sof(H27B)=Sof(H27C)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C25(H25), C25Z(H25Z)
6.b Secondary CH2 refined with riding coordinates:
 C24(H24C,H24D), C24(H24A,H24B), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
6.c Me refined with riding coordinates:
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C26Z(H26D,H26E,H26F), C27Z(H27D,
 H27E,H27F), C4S(H4SA,H4SB,H4SC)
6.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20)
6.e Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C1S(H1SA,H1SB,H1SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.69090(3) 0.45964(3) 0.13261(2) 0.01794(10) Uani 1 1 d . . . . .
O1 O 0.1048(2) 0.42418(19) 0.29723(14) 0.0233(5) Uani 1 1 d . . . . .
O2 O 0.4645(2) 0.35646(18) 0.13906(14) 0.0208(5) Uani 1 1 d . . . . .
O3 O 0.6204(2) 0.59048(18) 0.18436(14) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.6616(3) 0.5437(2) 0.33183(17) 0.0178(6) Uani 1 1 d . . . . .
N2 N 0.7466(3) 0.4936(2) 0.29036(18) 0.0206(6) Uani 1 1 d . . . . .
C1 C 0.6832(4) 0.3081(3) 0.0145(2) 0.0243(8) Uani 1 1 d . . . . .
C2 C 0.6342(4) 0.3822(3) -0.0325(2) 0.0269(8) Uani 1 1 d . . . . .
H2 H 0.523071 0.347099 -0.075841 0.032 Uiso 1 1 calc R U . . .
C3 C 0.7256(4) 0.5061(3) -0.0012(2) 0.0272(8) Uani 1 1 d . . . . .
H3 H 0.677571 0.557066 -0.023082 0.033 Uiso 1 1 calc R U . . .
C4 C 0.8719(4) 0.5659(3) 0.0768(2) 0.0265(8) Uani 1 1 d . . . . .
C5 C 0.9223(4) 0.4935(3) 0.1211(2) 0.0237(8) Uani 1 1 d . . . . .
H5 H 1.012567 0.534497 0.185463 0.028 Uiso 1 1 calc R U . . .
C6 C 0.8300(4) 0.3662(3) 0.0904(2) 0.0225(8) Uani 1 1 d . . . . .
H6 H 0.857031 0.320704 0.133946 0.027 Uiso 1 1 calc R U . . .
C7 C 0.5806(4) 0.1729(3) -0.0133(3) 0.0376(9) Uani 1 1 d . . . . .
H7 H 0.596632 0.151800 0.050446 0.045 Uiso 1 1 calc R U . . .
C8 C 0.6377(5) 0.1023(3) -0.0895(3) 0.0638(13) Uani 1 1 d . . . . .
H8A H 0.573516 0.014498 -0.107435 0.096 Uiso 1 1 calc R U . . .
H8B H 0.747388 0.123107 -0.057651 0.096 Uiso 1 1 calc R U . . .
H8C H 0.628345 0.124462 -0.151523 0.096 Uiso 1 1 calc R U . . .
C9 C 0.4056(4) 0.1313(4) -0.0577(3) 0.0587(12) Uani 1 1 d . . . . .
H9A H 0.385245 0.144614 -0.123426 0.088 Uiso 1 1 calc R U . . .
H9B H 0.370858 0.178184 -0.010035 0.088 Uiso 1 1 calc R U . . .
H9C H 0.348147 0.044455 -0.068048 0.088 Uiso 1 1 calc R U . . .
C10 C 0.9633(5) 0.7024(3) 0.1135(3) 0.0490(11) Uani 1 1 d . . . . .
H10A H 1.009821 0.727132 0.061443 0.074 Uiso 1 1 calc R U . . .
H10B H 1.046445 0.729542 0.177412 0.074 Uiso 1 1 calc R U . . .
H10C H 0.893093 0.739526 0.125450 0.074 Uiso 1 1 calc R U . . .
C11 C 0.8320(4) 0.4775(3) 0.3660(2) 0.0247(8) Uani 1 1 d . . . . .
H11 H 0.906017 0.446272 0.359637 0.030 Uiso 1 1 calc R U . . .
C12 C 0.7960(4) 0.5137(3) 0.4560(2) 0.0313(9) Uani 1 1 d . . . . .
H12 H 0.838168 0.510426 0.520842 0.038 Uiso 1 1 calc R U . . .
C13 C 0.6864(4) 0.5553(3) 0.4314(2) 0.0240(8) Uani 1 1 d . . . . .
H13 H 0.638051 0.586216 0.476189 0.029 Uiso 1 1 calc R U . . .
C14 C 0.4204(4) 0.4230(3) 0.2001(2) 0.0183(7) Uani 1 1 d . . . . .
C15 C 0.5448(4) 0.5541(3) 0.2519(2) 0.0177(7) Uani 1 1 d . . . . .
C16 C 0.4884(4) 0.6409(3) 0.3052(2) 0.0186(7) Uani 1 1 d . . . . .
C17 C 0.5824(4) 0.7643(3) 0.3395(2) 0.0263(8) Uani 1 1 d . . . . .
H17 H 0.681744 0.794914 0.328231 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5326(4) 0.8445(3) 0.3905(2) 0.0352(9) Uani 1 1 d . . . . .
H18 H 0.597913 0.929826 0.414435 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3874(4) 0.7994(3) 0.4062(2) 0.0331(9) Uani 1 1 d . . . . .
H19 H 0.353366 0.853909 0.441583 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2917(4) 0.6751(3) 0.3704(2) 0.0256(8) Uani 1 1 d . . . . .
H20 H 0.191898 0.644996 0.381053 0.031 Uiso 1 1 calc R U . . .
C21 C 0.3399(4) 0.5937(3) 0.3189(2) 0.0183(7) Uani 1 1 d . . . . .
C22 C 0.2336(4) 0.4602(3) 0.2789(2) 0.0171(7) Uani 1 1 d . . . . .
C23 C 0.2767(4) 0.3782(3) 0.2168(2) 0.0198(7) Uani 1 1 d . . . . .
C24 C 0.1655(4) 0.2451(3) 0.1701(2) 0.0279(8) Uani 1 1 d D . . . .
H24C H 0.188453 0.210573 0.107541 0.034 Uiso 0.481(14) 1 calc R U P A 2
H24D H 0.057692 0.236484 0.148756 0.034 Uiso 0.481(14) 1 calc R U P A 2
H24A H 0.143641 0.220901 0.094802 0.034 Uiso 0.519(14) 1 calc R U P A 1
H24B H 0.065436 0.232181 0.184785 0.034 Uiso 0.519(14) 1 calc R U P A 1
C25 C 0.2251(12) 0.1610(8) 0.2085(7) 0.027(2) Uani 0.519(14) 1 d . . P A 1
H25 H 0.318301 0.164872 0.185775 0.032 Uiso 0.519(14) 1 calc R U P A 1
C26 C 0.2719(13) 0.2030(8) 0.3262(7) 0.040(3) Uani 0.519(14) 1 d D . P A 1
H26A H 0.355985 0.286594 0.354667 0.060 Uiso 0.519(14) 1 calc R U P A 1
H26B H 0.181042 0.200305 0.348524 0.060 Uiso 0.519(14) 1 calc R U P A 1
H26C H 0.308470 0.148943 0.350311 0.060 Uiso 0.519(14) 1 calc R U P A 1
C27 C 0.0948(16) 0.0316(11) 0.1617(11) 0.041(3) Uani 0.519(14) 1 d . . P A 1
H27A H 0.066991 0.006785 0.086862 0.061 Uiso 0.519(14) 1 calc R U P A 1
H27B H 0.130424 -0.023427 0.184934 0.061 Uiso 0.519(14) 1 calc R U P A 1
H27C H 0.002997 0.027935 0.183147 0.061 Uiso 0.519(14) 1 calc R U P A 1
C25Z C 0.1708(14) 0.1704(9) 0.2391(9) 0.042(3) Uani 0.481(14) 1 d . . P A 2
H25Z H 0.143446 0.206756 0.299700 0.051 Uiso 0.481(14) 1 calc R U P A 2
C26Z C 0.3247(14) 0.1764(11) 0.2812(12) 0.066(4) Uani 0.481(14) 1 d . . P A 2
H26D H 0.315777 0.125372 0.324526 0.099 Uiso 0.481(14) 1 calc R U P A 2
H26E H 0.361549 0.147001 0.224919 0.099 Uiso 0.481(14) 1 calc R U P A 2
H26F H 0.399333 0.260943 0.322170 0.099 Uiso 0.481(14) 1 calc R U P A 2
C27Z C 0.046(2) 0.0387(13) 0.1912(15) 0.088(6) Uani 0.481(14) 1 d D . P A 2
H27D H -0.055938 0.036814 0.163721 0.131 Uiso 0.481(14) 1 calc R U P A 2
H27E H 0.072322 -0.004788 0.135710 0.131 Uiso 0.481(14) 1 calc R U P A 2
H27F H 0.039574 -0.000763 0.243396 0.131 Uiso 0.481(14) 1 calc R U P A 2
O1S O 0.8549(4) 1.1259(2) 0.4639(2) 0.0709(10) Uani 1 1 d . . . . .
C1S C 0.7236(7) 1.1433(4) 0.3153(3) 0.096(2) Uani 1 1 d . . . . .
H1SA H 0.764710 1.169369 0.261923 0.144 Uiso 1 1 calc R U . . .
H1SB H 0.644673 1.171543 0.325782 0.144 Uiso 1 1 calc R U . . .
H1SC H 0.675748 1.054196 0.294181 0.144 Uiso 1 1 calc R U . . .
C2S C 0.8482(6) 1.1940(4) 0.4085(4) 0.0770(16) Uani 1 1 d . . . . .
H2SA H 0.947834 1.223651 0.391577 0.092 Uiso 1 1 calc R U . . .
H2SB H 0.844167 1.266264 0.451984 0.092 Uiso 1 1 calc R U . . .
C3S C 0.9801(5) 1.1730(4) 0.5569(3) 0.0554(12) Uani 1 1 d . . . . .
H3SA H 1.079253 1.188044 0.540243 0.066 Uiso 1 1 calc R U . . .
H3SB H 0.990567 1.252047 0.599351 0.066 Uiso 1 1 calc R U . . .
C4S C 0.9562(6) 1.0928(4) 0.6143(4) 0.0852(16) Uani 1 1 d . . . . .
H4SA H 1.044653 1.128992 0.676934 0.128 Uiso 1 1 calc R U . . .
H4SB H 0.859324 1.078982 0.632292 0.128 Uiso 1 1 calc R U . . .
H4SC H 0.948020 1.014973 0.573178 0.128 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.114(2) . ?
Ru1 O3 2.0503(19) . ?
Ru1 N2 2.088(2) . ?
Ru1 C1 2.184(3) . ?
Ru1 C2 2.174(3) . ?
Ru1 C3 2.150(3) . ?
Ru1 C4 2.169(3) . ?
Ru1 C5 2.164(3) . ?
Ru1 C6 2.178(3) . ?
O1 C22 1.255(3) . ?
O2 C14 1.302(3) . ?
O3 C15 1.363(3) . ?
N1 N2 1.350(3) . ?
N1 C13 1.343(3) . ?
N1 C15 1.515(4) . ?
N2 C11 1.334(3) . ?
C1 C2 1.435(4) . ?
C1 C6 1.411(4) . ?
C1 C7 1.516(5) . ?
C2 H2 1.0000 . ?
C2 C3 1.376(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.419(4) . ?
C4 C5 1.404(4) . ?
C4 C10 1.505(5) . ?
C5 H5 1.0000 . ?
C5 C6 1.413(4) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C7 C8 1.547(4) . ?
C7 C9 1.526(5) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.396(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.519(4) . ?
C14 C23 1.378(4) . ?
C15 C16 1.511(4) . ?
C16 C17 1.373(4) . ?
C16 C21 1.403(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.389(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.392(4) . ?
C21 C22 1.492(4) . ?
C22 C23 1.430(4) . ?
C23 C24 1.500(4) . ?
C24 H24C 0.9900 . ?
C24 H24D 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.545(10) . ?
C24 C25Z 1.516(11) . ?
C25 H25 1.0000 . ?
C25 C26 1.539(14) . ?
C25 C27 1.519(15) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C25Z H25Z 1.0000 . ?
C25Z C26Z 1.469(18) . ?
C25Z C27Z 1.523(17) . ?
C26Z H26D 0.9800 . ?
C26Z H26E 0.9800 . ?
C26Z H26F 0.9800 . ?
C27Z H27D 0.9800 . ?
C27Z H27E 0.9800 . ?
C27Z H27F 0.9800 . ?
O1S C2S 1.303(5) . ?
O1S C3S 1.432(5) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.426(6) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.418(5) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 C1 93.46(10) . . ?
O2 Ru1 C2 95.54(11) . . ?
O2 Ru1 C3 121.37(11) . . ?
O2 Ru1 C4 159.28(10) . . ?
O2 Ru1 C5 156.23(11) . . ?
O2 Ru1 C6 118.83(11) . . ?
O3 Ru1 O2 77.21(8) . . ?
O3 Ru1 N2 76.65(8) . . ?
O3 Ru1 C1 152.97(10) . . ?
O3 Ru1 C2 116.35(10) . . ?
O3 Ru1 C3 94.40(10) . . ?
O3 Ru1 C4 97.43(10) . . ?
O3 Ru1 C5 125.67(11) . . ?
O3 Ru1 C6 163.58(11) . . ?
N2 Ru1 O2 81.65(9) . . ?
N2 Ru1 C1 127.64(11) . . ?
N2 Ru1 C2 165.90(11) . . ?
N2 Ru1 C3 153.30(12) . . ?
N2 Ru1 C4 116.96(12) . . ?
N2 Ru1 C5 96.56(11) . . ?
N2 Ru1 C6 101.11(10) . . ?
C2 Ru1 C1 38.46(11) . . ?
C2 Ru1 C6 68.04(12) . . ?
C3 Ru1 C1 68.61(12) . . ?
C3 Ru1 C2 37.12(12) . . ?
C3 Ru1 C4 38.37(12) . . ?
C3 Ru1 C5 68.01(12) . . ?
C3 Ru1 C6 80.35(12) . . ?
C4 Ru1 C1 82.31(12) . . ?
C4 Ru1 C2 68.61(13) . . ?
C4 Ru1 C6 68.80(12) . . ?
C5 Ru1 C1 68.75(12) . . ?
C5 Ru1 C2 80.41(12) . . ?
C5 Ru1 C4 37.82(11) . . ?
C5 Ru1 C6 37.98(12) . . ?
C6 Ru1 C1 37.73(11) . . ?
C14 O2 Ru1 111.65(19) . . ?
C15 O3 Ru1 104.56(17) . . ?
N2 N1 C15 112.3(2) . . ?
C13 N1 N2 111.2(2) . . ?
C13 N1 C15 135.6(2) . . ?
N1 N2 Ru1 111.03(17) . . ?
C11 N2 Ru1 142.2(2) . . ?
C11 N2 N1 106.6(2) . . ?
C2 C1 Ru1 70.38(17) . . ?
C2 C1 C7 122.0(3) . . ?
C6 C1 Ru1 70.91(17) . . ?
C6 C1 C2 117.6(3) . . ?
C6 C1 C7 120.4(3) . . ?
C7 C1 Ru1 128.4(2) . . ?
Ru1 C2 H2 118.9 . . ?
C1 C2 Ru1 71.16(17) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 Ru1 70.49(18) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 118.9 . . ?
Ru1 C3 H3 118.2 . . ?
C2 C3 Ru1 72.40(18) . . ?
C2 C3 H3 118.2 . . ?
C2 C3 C4 122.2(3) . . ?
C4 C3 Ru1 71.54(17) . . ?
C4 C3 H3 118.2 . . ?
C3 C4 Ru1 70.09(18) . . ?
C3 C4 C10 120.5(3) . . ?
C5 C4 Ru1 70.90(18) . . ?
C5 C4 C3 117.4(3) . . ?
C5 C4 C10 122.0(3) . . ?
C10 C4 Ru1 127.0(2) . . ?
Ru1 C5 H5 118.6 . . ?
C4 C5 Ru1 71.28(18) . . ?
C4 C5 H5 118.6 . . ?
C4 C5 C6 121.3(3) . . ?
C6 C5 Ru1 71.58(18) . . ?
C6 C5 H5 118.6 . . ?
Ru1 C6 H6 118.8 . . ?
C1 C6 Ru1 71.35(17) . . ?
C1 C6 C5 120.8(3) . . ?
C1 C6 H6 118.8 . . ?
C5 C6 Ru1 70.44(17) . . ?
C5 C6 H6 118.8 . . ?
C1 C7 H7 107.7 . . ?
C1 C7 C8 108.4(3) . . ?
C1 C7 C9 115.2(3) . . ?
C8 C7 H7 107.7 . . ?
C9 C7 H7 107.7 . . ?
C9 C7 C8 109.9(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.3 . . ?
N2 C11 C12 109.5(3) . . ?
C12 C11 H11 125.3 . . ?
C11 C12 H12 127.0 . . ?
C13 C12 C11 105.9(3) . . ?
C13 C12 H12 127.0 . . ?
N1 C13 C12 106.7(3) . . ?
N1 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
O2 C14 C15 112.9(3) . . ?
O2 C14 C23 123.3(3) . . ?
C23 C14 C15 123.8(3) . . ?
O3 C15 N1 106.1(2) . . ?
O3 C15 C14 109.1(2) . . ?
O3 C15 C16 114.5(2) . . ?
N1 C15 C14 102.5(2) . . ?
C16 C15 N1 108.6(2) . . ?
C16 C15 C14 114.9(3) . . ?
C17 C16 C15 119.9(3) . . ?
C17 C16 C21 121.0(3) . . ?
C21 C16 C15 119.2(3) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.7(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C19 C20 C21 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C16 C21 C22 121.8(3) . . ?
C20 C21 C16 118.2(3) . . ?
C20 C21 C22 120.0(3) . . ?
O1 C22 C21 118.3(3) . . ?
O1 C22 C23 122.0(3) . . ?
C23 C22 C21 119.7(3) . . ?
C14 C23 C22 119.3(3) . . ?
C14 C23 C24 120.6(3) . . ?
C22 C23 C24 120.0(3) . . ?
C23 C24 H24C 108.5 . . ?
C23 C24 H24D 108.5 . . ?
C23 C24 H24A 108.6 . . ?
C23 C24 H24B 108.6 . . ?
C23 C24 C25 114.5(4) . . ?
C23 C24 C25Z 115.2(5) . . ?
H24C C24 H24D 107.5 . . ?
H24A C24 H24B 107.6 . . ?
C25 C24 H24A 108.6 . . ?
C25 C24 H24B 108.6 . . ?
C25Z C24 H24C 108.5 . . ?
C25Z C24 H24D 108.5 . . ?
C24 C25 H25 109.4 . . ?
C26 C25 C24 109.6(8) . . ?
C26 C25 H25 109.4 . . ?
C27 C25 C24 108.1(8) . . ?
C27 C25 H25 109.4 . . ?
C27 C25 C26 110.9(8) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C25Z H25Z 105.5 . . ?
C24 C25Z C27Z 112.8(10) . . ?
C26Z C25Z C24 115.8(11) . . ?
C26Z C25Z H25Z 105.5 . . ?
C26Z C25Z C27Z 110.9(10) . . ?
C27Z C25Z H25Z 105.5 . . ?
C25Z C26Z H26D 109.5 . . ?
C25Z C26Z H26E 109.5 . . ?
C25Z C26Z H26F 109.5 . . ?
H26D C26Z H26E 109.5 . . ?
H26D C26Z H26F 109.5 . . ?
H26E C26Z H26F 109.5 . . ?
C25Z C27Z H27D 109.5 . . ?
C25Z C27Z H27E 109.5 . . ?
C25Z C27Z H27F 109.5 . . ?
H27D C27Z H27E 109.5 . . ?
H27D C27Z H27F 109.5 . . ?
H27E C27Z H27F 109.5 . . ?
C2S O1S C3S 120.5(4) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 119.0(5) . . ?
O1S C2S H2SA 107.6 . . ?
O1S C2S H2SB 107.6 . . ?
C1S C2S H2SA 107.6 . . ?
C1S C2S H2SB 107.6 . . ?
H2SA C2S H2SB 107.0 . . ?
O1S C3S H3SA 109.1 . . ?
O1S C3S H3SB 109.1 . . ?
H3SA C3S H3SB 107.8 . . ?
C4S C3S O1S 112.6(4) . . ?
C4S C3S H3SA 109.1 . . ?
C4S C3S H3SB 109.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

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 O2 C14 C15 -1.8(3) . . . . ?
Ru1 O2 C14 C23 179.0(2) . . . . ?
Ru1 O3 C15 N1 57.1(2) . . . . ?
Ru1 O3 C15 C14 -52.7(2) . . . . ?
Ru1 O3 C15 C16 177.0(2) . . . . ?
Ru1 N2 C11 C12 -172.8(3) . . . . ?
Ru1 C1 C2 C3 52.2(3) . . . . ?
Ru1 C1 C6 C5 -52.3(2) . . . . ?
Ru1 C1 C7 C8 -170.9(3) . . . . ?
Ru1 C1 C7 C9 65.5(4) . . . . ?
Ru1 C2 C3 C4 53.7(3) . . . . ?
Ru1 C3 C4 C5 54.6(2) . . . . ?
Ru1 C3 C4 C10 -122.0(3) . . . . ?
Ru1 C4 C5 C6 53.4(3) . . . . ?
Ru1 C5 C6 C1 52.7(2) . . . . ?
O1 C22 C23 C14 -179.4(3) . . . . ?
O1 C22 C23 C24 0.9(4) . . . . ?
O2 C14 C15 O3 37.4(3) . . . . ?
O2 C14 C15 N1 -74.9(3) . . . . ?
O2 C14 C15 C16 167.5(2) . . . . ?
O2 C14 C23 C22 -175.1(2) . . . . ?
O2 C14 C23 C24 4.6(4) . . . . ?
O3 C15 C16 C17 -41.5(4) . . . . ?
O3 C15 C16 C21 138.4(3) . . . . ?
N1 N2 C11 C12 2.3(4) . . . . ?
N1 C15 C16 C17 77.0(3) . . . . ?
N1 C15 C16 C21 -103.1(3) . . . . ?
N2 N1 C13 C12 1.6(4) . . . . ?
N2 N1 C15 O3 -40.7(3) . . . . ?
N2 N1 C15 C14 73.7(3) . . . . ?
N2 N1 C15 C16 -164.3(2) . . . . ?
N2 C11 C12 C13 -1.3(4) . . . . ?
C1 C2 C3 Ru1 -52.6(3) . . . . ?
C1 C2 C3 C4 1.1(5) . . . . ?
C2 C1 C6 Ru1 54.4(2) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
C2 C1 C7 C8 99.8(4) . . . . ?
C2 C1 C7 C9 -23.9(4) . . . . ?
C2 C3 C4 Ru1 -54.0(3) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C2 C3 C4 C10 -176.0(3) . . . . ?
C3 C4 C5 Ru1 -54.2(2) . . . . ?
C3 C4 C5 C6 -0.8(4) . . . . ?
C4 C5 C6 Ru1 -53.2(3) . . . . ?
C4 C5 C6 C1 -0.5(4) . . . . ?
C6 C1 C2 Ru1 -54.7(2) . . . . ?
C6 C1 C2 C3 -2.4(4) . . . . ?
C6 C1 C7 C8 -82.0(4) . . . . ?
C6 C1 C7 C9 154.4(3) . . . . ?
C7 C1 C2 Ru1 123.6(3) . . . . ?
C7 C1 C2 C3 175.9(3) . . . . ?
C7 C1 C6 Ru1 -123.9(3) . . . . ?
C7 C1 C6 C5 -176.2(3) . . . . ?
C10 C4 C5 Ru1 122.4(3) . . . . ?
C10 C4 C5 C6 175.7(3) . . . . ?
C11 C12 C13 N1 -0.2(4) . . . . ?
C13 N1 N2 Ru1 174.3(2) . . . . ?
C13 N1 N2 C11 -2.5(3) . . . . ?
C13 N1 C15 O3 151.2(3) . . . . ?
C13 N1 C15 C14 -94.4(4) . . . . ?
C13 N1 C15 C16 27.6(5) . . . . ?
C14 C15 C16 C17 -169.0(3) . . . . ?
C14 C15 C16 C21 10.9(4) . . . . ?
C14 C23 C24 C25 64.0(5) . . . . ?
C14 C23 C24 C25Z 96.0(6) . . . . ?
C15 N1 N2 Ru1 3.2(3) . . . . ?
C15 N1 N2 C11 -173.6(2) . . . . ?
C15 N1 C13 C12 169.8(3) . . . . ?
C15 C14 C23 C22 5.8(4) . . . . ?
C15 C14 C23 C24 -174.5(3) . . . . ?
C15 C16 C17 C18 -178.7(3) . . . . ?
C15 C16 C21 C20 178.5(3) . . . . ?
C15 C16 C21 C22 -2.2(4) . . . . ?
C16 C17 C18 C19 -0.3(5) . . . . ?
C16 C21 C22 O1 177.4(3) . . . . ?
C16 C21 C22 C23 -5.9(4) . . . . ?
C17 C16 C21 C20 -1.5(4) . . . . ?
C17 C16 C21 C22 177.7(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C16 0.6(4) . . . . ?
C19 C20 C21 C22 -178.7(3) . . . . ?
C20 C21 C22 O1 -3.3(4) . . . . ?
C20 C21 C22 C23 173.3(3) . . . . ?
C21 C16 C17 C18 1.4(5) . . . . ?
C21 C22 C23 C14 4.1(4) . . . . ?
C21 C22 C23 C24 -175.6(3) . . . . ?
C22 C23 C24 C25 -116.2(5) . . . . ?
C22 C23 C24 C25Z -84.3(6) . . . . ?
C23 C14 C15 O3 -143.4(3) . . . . ?
C23 C14 C15 N1 104.4(3) . . . . ?
C23 C14 C15 C16 -13.2(4) . . . . ?
C23 C24 C25 C26 54.1(9) . . . . ?
C23 C24 C25 C27 175.0(5) . . . . ?
C23 C24 C25Z C26Z -56.1(14) . . . . ?
C23 C24 C25Z C27Z 174.8(7) . . . . ?
C2S O1S C3S C4S 171.3(4) . . . . ?
C3S O1S C2S C1S 178.8(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_alro148
_database_code_depnum_ccdc_archive 'CCDC 2422947'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 N2 O3 Os, C4 H10 O'
_chemical_formula_sum            'C32 H42 N2 O4 Os'
_chemical_formula_weight         708.87
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7072(6)
_cell_length_b                   12.7353(8)
_cell_length_c                   14.3871(8)
_cell_angle_alpha                102.980(5)
_cell_angle_beta                 102.104(5)
_cell_angle_gamma                111.815(5)
_cell_volume                     1522.21(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40892
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.959
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    4.226
_exptl_absorpt_correction_T_max  0.9350
_exptl_absorpt_correction_T_min  0.4920
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             712
_exptl_crystal_size_max          0.063
_exptl_crystal_size_mid          0.059
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_av_unetI/netI     0.1661
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26452
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.472
_diffrn_reflns_theta_min         2.385
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_details      
;
 2723 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3693
_reflns_number_total             5807
_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       'X-Area Recipe 1.37.0.0 (STOE, 2021)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)'
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.809
_refine_diff_density_min         -2.155
_refine_diff_density_rms         0.223
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.873
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0881
_refine_ls_R_factor_gt           0.0384
_refine_ls_restrained_S_all      0.870
_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)+(0.0289P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0706
_refine_special_details          
;
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. Rigid body (RIGU) restrains
 C1, C2, C3, C4, C5, C6, C7, C10
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,
 H4SC)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.29909(3) 0.53050(3) 0.86499(2) 0.02071(10) Uani 1 1 d . . . . .
O1 O 0.8780(5) 0.5738(4) 0.6998(3) 0.0277(11) Uani 1 1 d . . . . .
N1 N 0.3277(6) 0.4566(4) 0.6680(3) 0.0188(12) Uani 1 1 d . . . . .
C1 C 0.3145(7) 0.6803(6) 0.9819(4) 0.0241(14) Uani 1 1 d . . . . .
O2 O 0.5257(4) 0.6294(3) 0.8638(3) 0.0197(10) Uani 1 1 d . . . . .
N2 N 0.2457(6) 0.5063(4) 0.7102(3) 0.0188(13) Uani 1 1 d . . . . .
C2 C 0.1644(7) 0.6262(6) 0.9068(4) 0.0251(14) Uani 1 1 d . . . . .
H2 H 0.127680 0.675173 0.878238 0.030 Uiso 1 1 calc R U . . .
O3 O 0.3671(4) 0.4001(3) 0.8084(3) 0.0202(10) Uani 1 1 d . . . . .
C3 C 0.0683(7) 0.5007(6) 0.8735(4) 0.0245(14) Uani 1 1 d . . . . .
H3 H -0.029234 0.466710 0.821038 0.029 Uiso 1 1 calc R U . . .
C4 C 0.1150(7) 0.4255(6) 0.9171(4) 0.0235(13) Uani 1 1 d . . . . .
C5 C 0.2655(7) 0.4813(6) 0.9953(4) 0.0240(14) Uani 1 1 d . . . . .
H5 H 0.301350 0.432514 1.024654 0.029 Uiso 1 1 calc R U . . .
C6 C 0.3583(7) 0.6029(6) 1.0284(4) 0.0213(14) Uani 1 1 d . . . . .
H6 H 0.453203 0.636889 1.083140 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4193(8) 0.8131(6) 1.0087(5) 0.0372(17) Uani 1 1 d . . . . .
H7 H 0.408809 0.832012 0.944554 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5947(8) 0.8498(6) 1.0592(5) 0.054(2) Uani 1 1 d . . . . .
H8A H 0.611213 0.843763 1.127003 0.082 Uiso 1 1 calc R U . . .
H8B H 0.656937 0.932702 1.063910 0.082 Uiso 1 1 calc R U . . .
H8C H 0.627216 0.796394 1.018790 0.082 Uiso 1 1 calc R U . . .
C9 C 0.3663(10) 0.8890(7) 1.0758(6) 0.069(3) Uani 1 1 d . . . . .
H9A H 0.255921 0.867772 1.042969 0.104 Uiso 1 1 calc R U . . .
H9B H 0.430393 0.973958 1.087611 0.104 Uiso 1 1 calc R U . . .
H9C H 0.378373 0.874296 1.140425 0.104 Uiso 1 1 calc R U . . .
C10 C 0.0199(8) 0.2924(6) 0.8800(5) 0.0443(19) Uani 1 1 d . . . . .
H10A H -0.034092 0.269191 0.927753 0.066 Uiso 1 1 calc R U . . .
H10B H 0.089168 0.253313 0.874255 0.066 Uiso 1 1 calc R U . . .
H10C H -0.057654 0.267478 0.813855 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1635(7) 0.5296(5) 0.6387(4) 0.0227(16) Uani 1 1 d . . . . .
H11 H 0.091359 0.562124 0.646573 0.027 Uiso 1 1 calc R U . . .
C12 C 0.1981(7) 0.4994(5) 0.5507(4) 0.0234(16) Uani 1 1 d . . . . .
H12 H 0.156893 0.508248 0.488521 0.028 Uiso 1 1 calc R U . . .
C13 C 0.3049(7) 0.4540(5) 0.5723(4) 0.0207(15) Uani 1 1 d . . . . .
H13 H 0.353103 0.426114 0.527803 0.025 Uiso 1 1 calc R U . . .
C14 C 0.5711(7) 0.5706(5) 0.8009(4) 0.0188(15) Uani 1 1 d . . . . .
C15 C 0.4461(7) 0.4419(5) 0.7453(4) 0.0206(15) Uani 1 1 d . . . . .
C16 C 0.5016(7) 0.3567(6) 0.6914(4) 0.0188(15) Uani 1 1 d . . . . .
C17 C 0.4089(8) 0.2352(6) 0.6542(4) 0.0255(16) Uani 1 1 d . . . . .
H17 H 0.308398 0.203445 0.662142 0.031 Uiso 1 1 calc R U . . .
C18 C 0.4618(8) 0.1583(6) 0.6048(4) 0.0312(17) Uani 1 1 d . . . . .
H18 H 0.398943 0.074031 0.580811 0.037 Uiso 1 1 calc R U . . .
C19 C 0.6057(8) 0.2051(6) 0.5909(4) 0.0286(17) Uani 1 1 d . . . . .
H19 H 0.641938 0.153156 0.556760 0.034 Uiso 1 1 calc R U . . .
C20 C 0.6958(8) 0.3259(6) 0.6264(4) 0.0274(17) Uani 1 1 d . . . . .
H20 H 0.794169 0.357465 0.615603 0.033 Uiso 1 1 calc R U . . .
C21 C 0.6466(7) 0.4049(6) 0.6784(4) 0.0215(16) Uani 1 1 d . . . . .
C22 C 0.7532(7) 0.5370(6) 0.7189(4) 0.0185(15) Uani 1 1 d . . . . .
C23 C 0.7093(7) 0.6154(6) 0.7820(4) 0.0184(15) Uani 1 1 d . . . . .
C24 C 0.8198(7) 0.7475(6) 0.8318(4) 0.0278(17) Uani 1 1 d . . . . .
H24A H 0.927989 0.757269 0.839060 0.033 Uiso 1 1 calc R U . . .
H24B H 0.814094 0.773241 0.900522 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7919(8) 0.8333(6) 0.7783(4) 0.0283(17) Uani 1 1 d . . . . .
C26 C 0.6299(8) 0.8289(6) 0.7683(5) 0.047(2) Uani 1 1 d . . . . .
H26A H 0.549074 0.746846 0.730198 0.070 Uiso 1 1 calc R U . . .
H26B H 0.615481 0.883156 0.732684 0.070 Uiso 1 1 calc R U . . .
H26C H 0.621159 0.853815 0.835520 0.070 Uiso 1 1 calc R U . . .
C27 C 0.9165(8) 0.9599(6) 0.8386(5) 0.046(2) Uani 1 1 d . . . . .
H27A H 0.907817 0.983238 0.905995 0.069 Uiso 1 1 calc R U . . .
H27B H 0.901670 1.015118 0.804215 0.069 Uiso 1 1 calc R U . . .
H27C H 1.020618 0.963293 0.844408 0.069 Uiso 1 1 calc R U . . .
C28 C 0.8034(9) 0.7973(6) 0.6713(5) 0.052(2) Uani 1 1 d . . . . .
H28A H 0.907727 0.801748 0.675969 0.077 Uiso 1 1 calc R U . . .
H28B H 0.786304 0.852268 0.637382 0.077 Uiso 1 1 calc R U . . .
H28C H 0.723478 0.715186 0.632561 0.077 Uiso 1 1 calc R U . . .
O1S O 0.1531(5) -0.1221(4) 0.5361(3) 0.0354(12) Uani 1 1 d . . . . .
C1S C 0.0425(8) -0.0960(6) 0.3835(5) 0.0417(19) Uani 1 1 d . . . . .
H1SA H -0.046907 -0.134352 0.320988 0.063 Uiso 1 1 calc R U . . .
H1SB H 0.140207 -0.075777 0.367107 0.063 Uiso 1 1 calc R U . . .
H1SC H 0.042977 -0.022616 0.423675 0.063 Uiso 1 1 calc R U . . .
C2S C 0.0292(8) -0.1798(6) 0.4422(5) 0.0382(18) Uani 1 1 d . . . . .
H2SA H -0.073134 -0.205420 0.454170 0.046 Uiso 1 1 calc R U . . .
H2SB H 0.034639 -0.252087 0.403276 0.046 Uiso 1 1 calc R U . . .
C3S C 0.1626(8) -0.1995(6) 0.5923(5) 0.0339(18) Uani 1 1 d . . . . .
H3SA H 0.203104 -0.253600 0.560052 0.041 Uiso 1 1 calc R U . . .
H3SB H 0.056628 -0.249421 0.592701 0.041 Uiso 1 1 calc R U . . .
C4S C 0.2684(9) -0.1278(6) 0.6978(5) 0.057(2) Uani 1 1 d . . . . .
H4SA H 0.372691 -0.077472 0.697198 0.086 Uiso 1 1 calc R U . . .
H4SB H 0.276341 -0.182060 0.735118 0.086 Uiso 1 1 calc R U . . .
H4SC H 0.225664 -0.076768 0.730505 0.086 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 2.175(6) . ?
Os1 O2 2.096(4) . ?
Os1 N2 2.101(4) . ?
Os1 C2 2.178(6) . ?
Os1 O3 2.071(3) . ?
Os1 C3 2.164(6) . ?
Os1 C4 2.186(6) . ?
Os1 C5 2.155(5) . ?
Os1 C6 2.185(5) . ?
O1 C22 1.241(6) . ?
N1 N2 1.343(5) . ?
N1 C13 1.338(6) . ?
N1 C15 1.521(7) . ?
C1 C2 1.423(8) . ?
C1 C6 1.444(7) . ?
C1 C7 1.519(8) . ?
O2 C14 1.296(6) . ?
N2 C11 1.323(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.420(8) . ?
O3 C15 1.380(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.409(7) . ?
C4 C5 1.444(8) . ?
C4 C10 1.495(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.375(8) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.543(9) . ?
C7 C9 1.513(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.385(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.525(8) . ?
C14 C23 1.362(7) . ?
C15 C16 1.517(8) . ?
C16 C17 1.371(8) . ?
C16 C21 1.383(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(7) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.361(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.403(7) . ?
C21 C22 1.502(8) . ?
C22 C23 1.440(7) . ?
C23 C24 1.513(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.539(8) . ?
C25 C26 1.528(8) . ?
C25 C27 1.516(9) . ?
C25 C28 1.544(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1S C2S 1.424(7) . ?
O1S C3S 1.424(6) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.489(8) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.489(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 C2 38.2(2) . . ?
C1 Os1 C4 83.1(2) . . ?
C1 Os1 C6 38.7(2) . . ?
O2 Os1 C1 92.2(2) . . ?
O2 Os1 N2 81.37(16) . . ?
O2 Os1 C2 118.6(2) . . ?
O2 Os1 C3 156.25(19) . . ?
O2 Os1 C4 158.69(18) . . ?
O2 Os1 C5 120.2(2) . . ?
O2 Os1 C6 94.80(19) . . ?
N2 Os1 C1 126.3(2) . . ?
N2 Os1 C2 100.66(19) . . ?
N2 Os1 C3 96.8(2) . . ?
N2 Os1 C4 118.1(2) . . ?
N2 Os1 C5 155.0(2) . . ?
N2 Os1 C6 164.69(19) . . ?
C2 Os1 C4 68.8(2) . . ?
C2 Os1 C6 68.0(2) . . ?
O3 Os1 C1 153.88(19) . . ?
O3 Os1 O2 76.35(15) . . ?
O3 Os1 N2 75.75(16) . . ?
O3 Os1 C2 164.3(2) . . ?
O3 Os1 C3 126.4(2) . . ?
O3 Os1 C4 99.11(19) . . ?
O3 Os1 C5 96.14(18) . . ?
O3 Os1 C6 117.94(18) . . ?
C3 Os1 C1 69.7(2) . . ?
C3 Os1 C2 38.2(2) . . ?
C3 Os1 C4 37.8(2) . . ?
C3 Os1 C6 80.7(2) . . ?
C5 Os1 C1 69.2(2) . . ?
C5 Os1 C2 80.7(2) . . ?
C5 Os1 C3 68.6(2) . . ?
C5 Os1 C4 38.8(2) . . ?
C5 Os1 C6 36.9(2) . . ?
C6 Os1 C4 68.6(2) . . ?
N2 N1 C15 112.4(4) . . ?
C13 N1 N2 110.9(4) . . ?
C13 N1 C15 135.3(5) . . ?
C2 C1 Os1 71.0(3) . . ?
C2 C1 C6 116.7(6) . . ?
C2 C1 C7 119.6(6) . . ?
C6 C1 Os1 71.0(3) . . ?
C6 C1 C7 123.7(6) . . ?
C7 C1 Os1 128.1(4) . . ?
C14 O2 Os1 114.3(4) . . ?
N1 N2 Os1 111.9(3) . . ?
C11 N2 Os1 141.3(4) . . ?
C11 N2 N1 106.7(4) . . ?
Os1 C2 H2 132.7 . . ?
C1 C2 Os1 70.8(3) . . ?
C1 C2 H2 119.3 . . ?
C3 C2 Os1 70.4(3) . . ?
C3 C2 C1 121.4(6) . . ?
C3 C2 H2 119.3 . . ?
C15 O3 Os1 104.6(3) . . ?
Os1 C3 H3 129.8 . . ?
C2 C3 Os1 71.4(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 Os1 71.9(3) . . ?
C4 C3 C2 121.2(6) . . ?
C4 C3 H3 119.4 . . ?
C3 C4 Os1 70.3(3) . . ?
C3 C4 C5 117.2(6) . . ?
C3 C4 C10 122.2(6) . . ?
C5 C4 Os1 69.4(3) . . ?
C5 C4 C10 120.4(6) . . ?
C10 C4 Os1 127.8(4) . . ?
Os1 C5 H5 128.9 . . ?
C4 C5 Os1 71.7(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 Os1 72.7(3) . . ?
C6 C5 C4 121.9(6) . . ?
C6 C5 H5 119.1 . . ?
Os1 C6 H6 133.5 . . ?
C1 C6 Os1 70.3(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 Os1 70.3(3) . . ?
C5 C6 C1 121.4(6) . . ?
C5 C6 H6 119.3 . . ?
C1 C7 H7 107.5 . . ?
C1 C7 C8 113.9(6) . . ?
C8 C7 H7 107.5 . . ?
C9 C7 C1 111.1(5) . . ?
C9 C7 H7 107.5 . . ?
C9 C7 C8 109.2(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.1 . . ?
N2 C11 C12 109.9(5) . . ?
C12 C11 H11 125.1 . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.6(5) . . ?
C13 C12 H12 127.2 . . ?
N1 C13 C12 106.9(5) . . ?
N1 C13 H13 126.6 . . ?
C12 C13 H13 126.6 . . ?
O2 C14 C15 111.5(5) . . ?
O2 C14 C23 126.1(6) . . ?
C23 C14 C15 122.4(5) . . ?
N1 C15 C14 102.7(4) . . ?
O3 C15 N1 104.7(4) . . ?
O3 C15 C14 109.7(5) . . ?
O3 C15 C16 113.7(5) . . ?
C16 C15 N1 109.3(4) . . ?
C16 C15 C14 115.5(5) . . ?
C17 C16 C15 120.9(5) . . ?
C17 C16 C21 120.8(6) . . ?
C21 C16 C15 118.2(6) . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(6) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.7(6) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.1 . . ?
C20 C19 C18 119.8(6) . . ?
C20 C19 H19 120.1 . . ?
C19 C20 H20 119.3 . . ?
C19 C20 C21 121.5(6) . . ?
C21 C20 H20 119.3 . . ?
C16 C21 C20 118.0(6) . . ?
C16 C21 C22 122.8(5) . . ?
C20 C21 C22 119.2(6) . . ?
O1 C22 C21 118.8(5) . . ?
O1 C22 C23 122.6(6) . . ?
C23 C22 C21 118.5(5) . . ?
C14 C23 C22 120.4(6) . . ?
C14 C23 C24 119.3(5) . . ?
C22 C23 C24 120.3(5) . . ?
C23 C24 H24A 108.0 . . ?
C23 C24 H24B 108.0 . . ?
C23 C24 C25 117.0(5) . . ?
H24A C24 H24B 107.3 . . ?
C25 C24 H24A 108.0 . . ?
C25 C24 H24B 108.0 . . ?
C24 C25 C28 109.5(5) . . ?
C26 C25 C24 111.8(5) . . ?
C26 C25 C28 108.1(5) . . ?
C27 C25 C24 108.7(5) . . ?
C27 C25 C26 109.2(5) . . ?
C27 C25 C28 109.5(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3S O1S C2S 114.2(5) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 109.9(6) . . ?
O1S C2S H2SA 109.7 . . ?
O1S C2S H2SB 109.7 . . ?
C1S C2S H2SA 109.7 . . ?
C1S C2S H2SB 109.7 . . ?
H2SA C2S H2SB 108.2 . . ?
O1S C3S H3SA 109.6 . . ?
O1S C3S H3SB 109.6 . . ?
O1S C3S C4S 110.2(5) . . ?
H3SA C3S H3SB 108.1 . . ?
C4S C3S H3SA 109.6 . . ?
C4S C3S H3SB 109.6 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

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 C1 C2 C3 51.1(5) . . . . ?
Os1 C1 C6 C5 -50.4(5) . . . . ?
Os1 C1 C7 C8 -70.4(7) . . . . ?
Os1 C1 C7 C9 165.8(5) . . . . ?
Os1 O2 C14 C15 -1.3(5) . . . . ?
Os1 O2 C14 C23 176.7(4) . . . . ?
Os1 N2 C11 C12 172.3(5) . . . . ?
Os1 C2 C3 C4 54.2(5) . . . . ?
Os1 O3 C15 N1 -58.4(4) . . . . ?
Os1 O3 C15 C14 51.2(5) . . . . ?
Os1 O3 C15 C16 -177.6(4) . . . . ?
Os1 C3 C4 C5 52.8(4) . . . . ?
Os1 C3 C4 C10 -122.9(5) . . . . ?
Os1 C4 C5 C6 55.0(5) . . . . ?
Os1 C5 C6 C1 50.3(4) . . . . ?
O1 C22 C23 C14 -179.9(5) . . . . ?
O1 C22 C23 C24 -2.7(8) . . . . ?
N1 N2 C11 C12 -2.7(6) . . . . ?
N1 C15 C16 C17 -76.5(6) . . . . ?
N1 C15 C16 C21 101.8(6) . . . . ?
C1 C2 C3 Os1 -51.2(5) . . . . ?
C1 C2 C3 C4 2.9(8) . . . . ?
O2 C14 C15 N1 76.6(5) . . . . ?
O2 C14 C15 O3 -34.3(6) . . . . ?
O2 C14 C15 C16 -164.5(4) . . . . ?
O2 C14 C23 C22 172.8(5) . . . . ?
O2 C14 C23 C24 -4.4(8) . . . . ?
N2 N1 C13 C12 -2.6(6) . . . . ?
N2 N1 C15 O3 42.6(6) . . . . ?
N2 N1 C15 C14 -72.0(5) . . . . ?
N2 N1 C15 C16 164.8(5) . . . . ?
N2 C11 C12 C13 1.1(7) . . . . ?
C2 C1 C6 Os1 56.1(4) . . . . ?
C2 C1 C6 C5 5.7(7) . . . . ?
C2 C1 C7 C8 -158.7(5) . . . . ?
C2 C1 C7 C9 77.5(7) . . . . ?
C2 C3 C4 Os1 -53.9(5) . . . . ?
C2 C3 C4 C5 -1.1(7) . . . . ?
C2 C3 C4 C10 -176.9(5) . . . . ?
O3 C15 C16 C17 40.1(7) . . . . ?
O3 C15 C16 C21 -141.6(5) . . . . ?
C3 C4 C5 Os1 -53.2(4) . . . . ?
C3 C4 C5 C6 1.8(8) . . . . ?
C4 C5 C6 Os1 -54.5(5) . . . . ?
C4 C5 C6 C1 -4.2(8) . . . . ?
C6 C1 C2 Os1 -56.1(4) . . . . ?
C6 C1 C2 C3 -5.0(8) . . . . ?
C6 C1 C7 C8 21.1(8) . . . . ?
C6 C1 C7 C9 -102.7(7) . . . . ?
C7 C1 C2 Os1 123.7(5) . . . . ?
C7 C1 C2 C3 174.7(5) . . . . ?
C7 C1 C6 Os1 -123.7(5) . . . . ?
C7 C1 C6 C5 -174.0(5) . . . . ?
C10 C4 C5 Os1 122.6(5) . . . . ?
C10 C4 C5 C6 177.6(5) . . . . ?
C11 C12 C13 N1 0.9(7) . . . . ?
C13 N1 N2 Os1 -173.3(4) . . . . ?
C13 N1 N2 C11 3.3(6) . . . . ?
C13 N1 C15 O3 -153.0(6) . . . . ?
C13 N1 C15 C14 92.3(7) . . . . ?
C13 N1 C15 C16 -30.9(9) . . . . ?
C14 C15 C16 C17 168.3(5) . . . . ?
C14 C15 C16 C21 -13.4(7) . . . . ?
C14 C23 C24 C25 -85.9(6) . . . . ?
C15 N1 N2 Os1 -5.0(5) . . . . ?
C15 N1 N2 C11 171.6(5) . . . . ?
C15 N1 C13 C12 -167.1(6) . . . . ?
C15 C14 C23 C22 -9.5(8) . . . . ?
C15 C14 C23 C24 173.3(5) . . . . ?
C15 C16 C17 C18 179.9(5) . . . . ?
C15 C16 C21 C20 -178.5(5) . . . . ?
C15 C16 C21 C22 2.5(8) . . . . ?
C16 C17 C18 C19 -1.9(9) . . . . ?
C16 C21 C22 O1 -176.4(5) . . . . ?
C16 C21 C22 C23 6.1(8) . . . . ?
C17 C16 C21 C20 -0.1(8) . . . . ?
C17 C16 C21 C22 -179.2(5) . . . . ?
C17 C18 C19 C20 0.6(9) . . . . ?
C18 C19 C20 C21 0.9(9) . . . . ?
C19 C20 C21 C16 -1.2(8) . . . . ?
C19 C20 C21 C22 177.9(5) . . . . ?
C20 C21 C22 O1 4.6(8) . . . . ?
C20 C21 C22 C23 -172.9(5) . . . . ?
C21 C16 C17 C18 1.6(8) . . . . ?
C21 C22 C23 C14 -2.5(8) . . . . ?
C21 C22 C23 C24 174.7(5) . . . . ?
C22 C23 C24 C25 97.0(6) . . . . ?
C23 C14 C15 N1 -101.4(6) . . . . ?
C23 C14 C15 O3 147.6(5) . . . . ?
C23 C14 C15 C16 17.5(7) . . . . ?
C23 C24 C25 C26 60.7(7) . . . . ?
C23 C24 C25 C27 -178.6(5) . . . . ?
C23 C24 C25 C28 -59.0(7) . . . . ?
C2S O1S C3S C4S -166.7(5) . . . . ?
C3S O1S C2S C1S -172.4(5) . . . . ?

####################################################################### 
# 
# 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_1e_alro145i
_database_code_depnum_ccdc_archive 'CCDC 2469756'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H32 N2 O3 Ru, C4 H10 O'
_chemical_formula_sum            'C32 H42 N2 O4 Ru'
_chemical_formula_weight         619.74
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6961(5)
_cell_length_b                   12.7169(8)
_cell_length_c                   14.3705(9)
_cell_angle_alpha                103.068(5)
_cell_angle_beta                 102.083(5)
_cell_angle_gamma                111.797(4)
_cell_volume                     1516.05(17)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    40061
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.66
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.897
_exptl_absorpt_coefficient_mu    0.555
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.5575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.093
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          0.039
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.1394
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       12
_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       -19
_diffrn_reflns_number            35415
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.611
_diffrn_reflns_theta_min         2.844
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      ' 3129 frames, detector distance = 40 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4613
_reflns_number_total             7285
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
'  X-Area Integrate 2.5.18.0 (STOE, 2024)  X-Area LANA 2.8.4 (STOE, 2024)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.186
_refine_diff_density_min         -2.331
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.951
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7285
_refine_ls_number_restraints     154
_refine_ls_R_factor_all          0.0831
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      0.962
_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)+(0.0338P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0823
_refine_special_details          
;
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. Uiso/Uaniso restraints and constraints
Ru1 ∼ C1 ∼ C2 ∼ C3 ∼ C4 ∼ C5 ∼ C6 ∼ C7 ∼ C8
∼ C9 ∼ C10: within 2A with sigma of 0.004 and sigma for terminal atoms
of 0.008 within 2A
3. Rigid body (RIGU) restrains
 Ru1, C1, C2, C3, C4, C5, C6, C7, C8, C9, C10
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
4.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C2S(H2SA,H2SB), C3S(H3SA,H3SB)
4.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20)
4.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C1S(H1SA,H1SB,H1SC), C4S(H4SA,H4SB,
 H4SC)
;
_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 0.30083(3) 0.53035(2) 0.86472(2) 0.01217(8) Uani 1 1 d . . . . .
O1 O 0.8818(2) 0.57440(17) 0.70282(14) 0.0163(5) Uani 1 1 d . . . . .
O2 O 0.5279(2) 0.63037(16) 0.86470(14) 0.0150(5) Uani 1 1 d . . . . .
O3 O 0.3681(2) 0.39979(16) 0.80985(14) 0.0127(4) Uani 1 1 d . . . . .
N1 N 0.3300(2) 0.4569(2) 0.66919(17) 0.0103(5) Uani 1 1 d . . . . .
N2 N 0.2461(3) 0.5066(2) 0.71057(17) 0.0119(5) Uani 1 1 d . . . . .
C1 C 0.3128(3) 0.6799(3) 0.9815(2) 0.0181(5) Uani 1 1 d . U . . .
C2 C 0.1652(3) 0.6255(3) 0.9055(2) 0.0170(5) Uani 1 1 d . U . . .
H2 H 0.139211 0.672123 0.862947 0.020 Uiso 1 1 calc R U . . .
C3 C 0.0684(3) 0.4997(3) 0.8742(2) 0.0182(5) Uani 1 1 d . U . . .
H3 H -0.022729 0.461237 0.810299 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1185(3) 0.4253(3) 0.9173(2) 0.0196(5) Uani 1 1 d . U . . .
C5 C 0.2664(3) 0.4813(3) 0.9948(2) 0.0206(6) Uani 1 1 d . U . . .
H5 H 0.313751 0.429591 1.016668 0.025 Uiso 1 1 calc R U . . .
C6 C 0.3589(3) 0.6046(3) 1.0271(2) 0.0194(5) Uani 1 1 d . U . . .
H6 H 0.470735 0.637332 1.070306 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4176(4) 0.8123(3) 1.0084(3) 0.0302(6) Uani 1 1 d . U . . .
H7 H 0.407845 0.831578 0.944349 0.036 Uiso 1 1 calc R U . . .
C8 C 0.3600(4) 0.8855(3) 1.0749(3) 0.0571(12) Uani 1 1 d . U . . .
H8A H 0.428451 0.971289 1.092864 0.086 Uiso 1 1 calc R U . . .
H8B H 0.361801 0.864411 1.136504 0.086 Uiso 1 1 calc R U . . .
H8C H 0.252383 0.868165 1.038290 0.086 Uiso 1 1 calc R U . . .
C9 C 0.5923(4) 0.8496(3) 1.0602(3) 0.0443(9) Uani 1 1 d . U . . .
H9A H 0.653875 0.934318 1.069185 0.066 Uiso 1 1 calc R U . . .
H9B H 0.627814 0.799820 1.018186 0.066 Uiso 1 1 calc R U . . .
H9C H 0.606613 0.838563 1.126287 0.066 Uiso 1 1 calc R U . . .
C10 C 0.0254(4) 0.2910(3) 0.8796(3) 0.0359(8) Uani 1 1 d . U . . .
H10A H -0.021971 0.266123 0.929604 0.054 Uiso 1 1 calc R U . . .
H10B H 0.094923 0.253188 0.868871 0.054 Uiso 1 1 calc R U . . .
H10C H -0.057601 0.266064 0.815702 0.054 Uiso 1 1 calc R U . . .
C11 C 0.1646(3) 0.5292(2) 0.6373(2) 0.0124(7) Uani 1 1 d . . . . .
H11 H 0.092419 0.562039 0.644208 0.015 Uiso 1 1 calc R U . . .
C12 C 0.2002(3) 0.4979(2) 0.5490(2) 0.0140(7) Uani 1 1 d . . . . .
H12 H 0.159479 0.505747 0.486171 0.017 Uiso 1 1 calc R U . . .
C13 C 0.3074(3) 0.4529(2) 0.5728(2) 0.0128(7) Uani 1 1 d . . . . .
H13 H 0.356218 0.424303 0.528936 0.015 Uiso 1 1 calc R U . . .
C14 C 0.5709(3) 0.5691(2) 0.8015(2) 0.0111(6) Uani 1 1 d . . . . .
C15 C 0.4452(3) 0.4405(2) 0.7468(2) 0.0117(7) Uani 1 1 d . . . . .
C16 C 0.5025(3) 0.3573(3) 0.6925(2) 0.0115(6) Uani 1 1 d . . . . .
C17 C 0.4096(3) 0.2341(3) 0.6553(2) 0.0174(7) Uani 1 1 d . . . . .
H17 H 0.310100 0.202104 0.664753 0.021 Uiso 1 1 calc R U . . .
C18 C 0.4603(3) 0.1577(3) 0.6047(2) 0.0224(8) Uani 1 1 d . . . . .
H18 H 0.395968 0.073422 0.579341 0.027 Uiso 1 1 calc R U . . .
C19 C 0.6061(4) 0.2043(3) 0.5908(2) 0.0219(8) Uani 1 1 d . . . . .
H19 H 0.641334 0.152284 0.555382 0.026 Uiso 1 1 calc R U . . .
C20 C 0.6994(3) 0.3276(3) 0.6294(2) 0.0171(7) Uani 1 1 d . . . . .
H20 H 0.799735 0.359221 0.621057 0.021 Uiso 1 1 calc R U . . .
C21 C 0.6495(3) 0.4059(2) 0.6799(2) 0.0110(6) Uani 1 1 d . . . . .
C22 C 0.7553(3) 0.5381(3) 0.7215(2) 0.0131(7) Uani 1 1 d . . . . .
C23 C 0.7116(3) 0.6165(2) 0.7843(2) 0.0113(6) Uani 1 1 d . . . . .
C24 C 0.8220(3) 0.7474(3) 0.8340(2) 0.0176(7) Uani 1 1 d . . . . .
H24A H 0.930367 0.757033 0.841797 0.021 Uiso 1 1 calc R U . . .
H24B H 0.815619 0.773986 0.902554 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7933(3) 0.8319(3) 0.7783(2) 0.0200(7) Uani 1 1 d . . . . .
C26 C 0.6316(3) 0.8279(3) 0.7679(3) 0.0322(9) Uani 1 1 d . . . . .
H26A H 0.620759 0.886848 0.737003 0.048 Uiso 1 1 calc R U . . .
H26B H 0.619586 0.846923 0.834867 0.048 Uiso 1 1 calc R U . . .
H26C H 0.550520 0.747281 0.725249 0.048 Uiso 1 1 calc R U . . .
C27 C 0.9174(4) 0.9598(3) 0.8387(3) 0.0403(10) Uani 1 1 d . . . . .
H27A H 0.898142 1.015161 0.806035 0.060 Uiso 1 1 calc R U . . .
H27B H 1.021670 0.965016 0.841625 0.060 Uiso 1 1 calc R U . . .
H27C H 0.912131 0.981625 0.907348 0.060 Uiso 1 1 calc R U . . .
C28 C 0.8056(4) 0.7968(3) 0.6733(3) 0.0394(10) Uani 1 1 d . . . . .
H28A H 0.787911 0.851396 0.639127 0.059 Uiso 1 1 calc R U . . .
H28B H 0.726349 0.714216 0.634457 0.059 Uiso 1 1 calc R U . . .
H28C H 0.910475 0.801953 0.678426 0.059 Uiso 1 1 calc R U . . .
O1S O 0.1543(2) -0.12161(17) 0.53536(16) 0.0245(5) Uani 1 1 d . . . . .
C1S C 0.2708(4) -0.1267(3) 0.6966(3) 0.0464(10) Uani 1 1 d . . . . .
H1SA H 0.283490 -0.180076 0.733802 0.070 Uiso 1 1 calc R U . . .
H1SB H 0.226905 -0.077306 0.730479 0.070 Uiso 1 1 calc R U . . .
H1SC H 0.373310 -0.074466 0.694514 0.070 Uiso 1 1 calc R U . . .
C2S C 0.1616(4) -0.2008(3) 0.5906(2) 0.0273(8) Uani 1 1 d . . . . .
H2SA H 0.200471 -0.256028 0.557805 0.033 Uiso 1 1 calc R U . . .
H2SB H 0.055560 -0.249433 0.591843 0.033 Uiso 1 1 calc R U . . .
C3S C 0.0294(4) -0.1793(3) 0.4428(2) 0.0253(8) Uani 1 1 d . . . . .
H3SA H -0.072224 -0.204690 0.455933 0.030 Uiso 1 1 calc R U . . .
H3SB H 0.033992 -0.251876 0.403254 0.030 Uiso 1 1 calc R U . . .
C4S C 0.0418(4) -0.0948(3) 0.3844(3) 0.0322(9) Uani 1 1 d . . . . .
H4SA H -0.044305 -0.134965 0.320013 0.048 Uiso 1 1 calc R U . . .
H4SB H 0.142472 -0.070129 0.371461 0.048 Uiso 1 1 calc R U . . .
H4SC H 0.035427 -0.023777 0.423379 0.048 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.0944(18) . ?
Ru1 O3 2.0568(17) . ?
Ru1 N2 2.090(2) . ?
Ru1 C1 2.182(3) . ?
Ru1 C2 2.172(3) . ?
Ru1 C3 2.179(3) . ?
Ru1 C4 2.178(3) . ?
Ru1 C5 2.152(3) . ?
Ru1 C6 2.171(3) . ?
O1 C22 1.249(3) . ?
O2 C14 1.298(3) . ?
O3 C15 1.363(3) . ?
N1 N2 1.352(3) . ?
N1 C13 1.343(3) . ?
N1 C15 1.514(3) . ?
N2 C11 1.331(3) . ?
C1 C2 1.410(4) . ?
C1 C6 1.423(4) . ?
C1 C7 1.513(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.423(4) . ?
C3 H3 1.0000 . ?
C3 C4 1.412(4) . ?
C4 C5 1.421(4) . ?
C4 C10 1.502(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.389(4) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C7 C8 1.517(4) . ?
C7 C9 1.537(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.380(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.522(4) . ?
C14 C23 1.372(4) . ?
C15 C16 1.510(4) . ?
C16 C17 1.386(4) . ?
C16 C21 1.397(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.388(4) . ?
C21 C22 1.499(4) . ?
C22 C23 1.433(4) . ?
C23 C24 1.499(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.546(4) . ?
C25 C26 1.524(4) . ?
C25 C27 1.522(4) . ?
C25 C28 1.516(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
O1S C2S 1.428(3) . ?
O1S C3S 1.413(3) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.505(4) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C3S C4S 1.493(4) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 C1 92.42(9) . . ?
O2 Ru1 C2 118.39(9) . . ?
O2 Ru1 C3 156.24(9) . . ?
O2 Ru1 C4 158.05(9) . . ?
O2 Ru1 C5 120.12(10) . . ?
O2 Ru1 C6 94.35(10) . . ?
O3 Ru1 O2 77.07(7) . . ?
O3 Ru1 N2 76.85(8) . . ?
O3 Ru1 C1 154.07(9) . . ?
O3 Ru1 C2 163.89(9) . . ?
O3 Ru1 C3 125.97(9) . . ?
O3 Ru1 C4 98.28(9) . . ?
O3 Ru1 C5 95.60(9) . . ?
O3 Ru1 C6 118.09(9) . . ?
N2 Ru1 O2 82.08(8) . . ?
N2 Ru1 C1 125.70(10) . . ?
N2 Ru1 C2 99.80(10) . . ?
N2 Ru1 C3 96.73(10) . . ?
N2 Ru1 C4 118.14(10) . . ?
N2 Ru1 C5 154.79(11) . . ?
N2 Ru1 C6 163.61(10) . . ?
C2 Ru1 C1 37.79(10) . . ?
C2 Ru1 C3 38.19(10) . . ?
C2 Ru1 C4 69.11(11) . . ?
C3 Ru1 C1 68.89(11) . . ?
C4 Ru1 C1 82.58(11) . . ?
C4 Ru1 C3 37.83(10) . . ?
C5 Ru1 C1 69.00(11) . . ?
C5 Ru1 C2 80.73(11) . . ?
C5 Ru1 C3 67.99(11) . . ?
C5 Ru1 C4 38.30(11) . . ?
C5 Ru1 C6 37.49(11) . . ?
C6 Ru1 C1 38.17(10) . . ?
C6 Ru1 C2 67.74(10) . . ?
C6 Ru1 C3 80.09(11) . . ?
C6 Ru1 C4 68.62(12) . . ?
C14 O2 Ru1 112.66(17) . . ?
C15 O3 Ru1 104.00(15) . . ?
N2 N1 C15 112.5(2) . . ?
C13 N1 N2 110.8(2) . . ?
C13 N1 C15 135.6(2) . . ?
N1 N2 Ru1 110.66(16) . . ?
C11 N2 Ru1 143.01(18) . . ?
C11 N2 N1 106.1(2) . . ?
C2 C1 Ru1 70.73(16) . . ?
C2 C1 C6 117.4(3) . . ?
C2 C1 C7 119.8(3) . . ?
C6 C1 Ru1 70.52(16) . . ?
C6 C1 C7 122.7(3) . . ?
C7 C1 Ru1 127.4(2) . . ?
Ru1 C2 H2 118.8 . . ?
C1 C2 Ru1 71.48(15) . . ?
C1 C2 H2 118.8 . . ?
C1 C2 C3 121.1(3) . . ?
C3 C2 Ru1 71.18(16) . . ?
C3 C2 H2 118.8 . . ?
Ru1 C3 H3 118.7 . . ?
C2 C3 Ru1 70.63(16) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 Ru1 71.04(16) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 Ru1 71.14(16) . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C10 122.1(3) . . ?
C5 C4 Ru1 69.85(16) . . ?
C5 C4 C10 120.3(3) . . ?
C10 C4 Ru1 127.0(2) . . ?
Ru1 C5 H5 118.7 . . ?
C4 C5 Ru1 71.85(16) . . ?
C4 C5 H5 118.7 . . ?
C6 C5 Ru1 72.02(17) . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 118.7 . . ?
Ru1 C6 H6 118.3 . . ?
C1 C6 Ru1 71.31(16) . . ?
C1 C6 H6 118.3 . . ?
C5 C6 Ru1 70.49(17) . . ?
C5 C6 C1 121.6(3) . . ?
C5 C6 H6 118.3 . . ?
C1 C7 H7 107.7 . . ?
C1 C7 C8 109.4(2) . . ?
C1 C7 C9 114.1(3) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 109.8(3) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 124.8 . . ?
N2 C11 C12 110.5(2) . . ?
C12 C11 H11 124.8 . . ?
C11 C12 H12 127.5 . . ?
C13 C12 C11 105.0(2) . . ?
C13 C12 H12 127.5 . . ?
N1 C13 C12 107.5(2) . . ?
N1 C13 H13 126.3 . . ?
C12 C13 H13 126.3 . . ?
O2 C14 C15 112.1(2) . . ?
O2 C14 C23 123.6(3) . . ?
C23 C14 C15 124.3(2) . . ?
O3 C15 N1 106.2(2) . . ?
O3 C15 C14 110.0(2) . . ?
O3 C15 C16 114.8(2) . . ?
N1 C15 C14 101.7(2) . . ?
C16 C15 N1 108.8(2) . . ?
C16 C15 C14 114.2(2) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 C21 120.5(3) . . ?
C21 C16 C15 119.3(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.5(3) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.9(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 120.4 . . ?
C20 C19 C18 119.3(3) . . ?
C20 C19 H19 120.4 . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.5(3) . . ?
C21 C20 H20 119.2 . . ?
C16 C21 C22 122.1(2) . . ?
C20 C21 C16 118.2(3) . . ?
C20 C21 C22 119.6(2) . . ?
O1 C22 C21 117.9(2) . . ?
O1 C22 C23 122.9(3) . . ?
C23 C22 C21 119.2(2) . . ?
C14 C23 C22 119.2(3) . . ?
C14 C23 C24 120.7(2) . . ?
C22 C23 C24 120.0(2) . . ?
C23 C24 H24A 108.3 . . ?
C23 C24 H24B 108.3 . . ?
C23 C24 C25 116.0(2) . . ?
H24A C24 H24B 107.4 . . ?
C25 C24 H24A 108.3 . . ?
C25 C24 H24B 108.3 . . ?
C26 C25 C24 111.8(2) . . ?
C27 C25 C24 108.4(3) . . ?
C27 C25 C26 108.6(3) . . ?
C28 C25 C24 110.4(2) . . ?
C28 C25 C26 108.2(3) . . ?
C28 C25 C27 109.4(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C3S O1S C2S 112.9(2) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O1S C2S C1S 108.6(3) . . ?
O1S C2S H2SA 110.0 . . ?
O1S C2S H2SB 110.0 . . ?
C1S C2S H2SA 110.0 . . ?
C1S C2S H2SB 110.0 . . ?
H2SA C2S H2SB 108.3 . . ?
O1S C3S H3SA 109.8 . . ?
O1S C3S H3SB 109.8 . . ?
O1S C3S C4S 109.4(3) . . ?
H3SA C3S H3SB 108.2 . . ?
C4S C3S H3SA 109.8 . . ?
C4S C3S H3SB 109.8 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

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 O2 C14 C15 -1.4(3) . . . . ?
Ru1 O2 C14 C23 176.9(2) . . . . ?
Ru1 O3 C15 N1 -57.5(2) . . . . ?
Ru1 O3 C15 C14 51.9(2) . . . . ?
Ru1 O3 C15 C16 -177.77(18) . . . . ?
Ru1 N2 C11 C12 172.1(2) . . . . ?
Ru1 C1 C2 C3 53.2(2) . . . . ?
Ru1 C1 C6 C5 -51.6(2) . . . . ?
Ru1 C1 C7 C8 166.0(2) . . . . ?
Ru1 C1 C7 C9 -70.4(4) . . . . ?
Ru1 C2 C3 C4 52.2(2) . . . . ?
Ru1 C3 C4 C5 54.0(2) . . . . ?
Ru1 C3 C4 C10 -122.5(3) . . . . ?
Ru1 C4 C5 C6 54.4(2) . . . . ?
Ru1 C5 C6 C1 51.9(2) . . . . ?
O1 C22 C23 C14 -179.6(2) . . . . ?
O1 C22 C23 C24 -2.2(4) . . . . ?
O2 C14 C15 O3 -34.9(3) . . . . ?
O2 C14 C15 N1 77.4(3) . . . . ?
O2 C14 C15 C16 -165.6(2) . . . . ?
O2 C14 C23 C22 173.1(2) . . . . ?
O2 C14 C23 C24 -4.2(4) . . . . ?
O3 C15 C16 C17 40.0(4) . . . . ?
O3 C15 C16 C21 -140.3(3) . . . . ?
N1 N2 C11 C12 -2.1(3) . . . . ?
N1 C15 C16 C17 -78.9(3) . . . . ?
N1 C15 C16 C21 100.8(3) . . . . ?
N2 N1 C13 C12 -2.1(3) . . . . ?
N2 N1 C15 O3 41.5(3) . . . . ?
N2 N1 C15 C14 -73.6(2) . . . . ?
N2 N1 C15 C16 165.6(2) . . . . ?
N2 C11 C12 C13 0.8(3) . . . . ?
C1 C2 C3 Ru1 -53.4(2) . . . . ?
C1 C2 C3 C4 -1.1(4) . . . . ?
C2 C1 C6 Ru1 54.7(2) . . . . ?
C2 C1 C6 C5 3.1(4) . . . . ?
C2 C1 C7 C8 78.3(4) . . . . ?
C2 C1 C7 C9 -158.1(3) . . . . ?
C2 C3 C4 Ru1 -52.1(2) . . . . ?
C2 C3 C4 C5 1.9(4) . . . . ?
C2 C3 C4 C10 -174.5(3) . . . . ?
C3 C4 C5 Ru1 -54.6(2) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 Ru1 -54.3(2) . . . . ?
C4 C5 C6 C1 -2.4(4) . . . . ?
C6 C1 C2 Ru1 -54.6(2) . . . . ?
C6 C1 C2 C3 -1.4(4) . . . . ?
C6 C1 C7 C8 -104.4(3) . . . . ?
C6 C1 C7 C9 19.2(4) . . . . ?
C7 C1 C2 Ru1 122.8(2) . . . . ?
C7 C1 C2 C3 176.0(2) . . . . ?
C7 C1 C6 Ru1 -122.6(3) . . . . ?
C7 C1 C6 C5 -174.2(3) . . . . ?
C10 C4 C5 Ru1 121.9(3) . . . . ?
C10 C4 C5 C6 176.3(3) . . . . ?
C11 C12 C13 N1 0.8(3) . . . . ?
C13 N1 N2 Ru1 -173.65(17) . . . . ?
C13 N1 N2 C11 2.6(3) . . . . ?
C13 N1 C15 O3 -151.8(3) . . . . ?
C13 N1 C15 C14 93.1(3) . . . . ?
C13 N1 C15 C16 -27.7(4) . . . . ?
C14 C15 C16 C17 168.3(2) . . . . ?
C14 C15 C16 C21 -12.0(4) . . . . ?
C14 C23 C24 C25 -86.2(3) . . . . ?
C15 N1 N2 Ru1 -3.6(2) . . . . ?
C15 N1 N2 C11 172.7(2) . . . . ?
C15 N1 C13 C12 -169.0(3) . . . . ?
C15 C14 C23 C22 -8.8(4) . . . . ?
C15 C14 C23 C24 173.8(2) . . . . ?
C15 C16 C17 C18 179.3(3) . . . . ?
C15 C16 C21 C20 -179.7(2) . . . . ?
C15 C16 C21 C22 2.0(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C16 C21 C22 O1 -176.9(2) . . . . ?
C16 C21 C22 C23 6.1(4) . . . . ?
C17 C16 C21 C20 0.0(4) . . . . ?
C17 C16 C21 C22 -178.3(2) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C21 -1.2(4) . . . . ?
C19 C20 C21 C16 0.9(4) . . . . ?
C19 C20 C21 C22 179.1(3) . . . . ?
C20 C21 C22 O1 4.9(4) . . . . ?
C20 C21 C22 C23 -172.1(2) . . . . ?
C21 C16 C17 C18 -0.4(4) . . . . ?
C21 C22 C23 C14 -2.7(4) . . . . ?
C21 C22 C23 C24 174.7(2) . . . . ?
C22 C23 C24 C25 96.5(3) . . . . ?
C23 C14 C15 O3 146.8(2) . . . . ?
C23 C14 C15 N1 -100.9(3) . . . . ?
C23 C14 C15 C16 16.1(4) . . . . ?
C23 C24 C25 C26 61.1(3) . . . . ?
C23 C24 C25 C27 -179.1(2) . . . . ?
C23 C24 C25 C28 -59.4(3) . . . . ?
C2S O1S C3S C4S -173.1(2) . . . . ?
C3S O1S C2S C1S -166.6(2) . . . . ?

####################################################################### 
# 
# 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_alro156
_database_code_depnum_ccdc_archive 'CCDC 2448913'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C29 H34 N2 O3 Ru)'
_chemical_formula_sum            'C29 H34 N2 O3 Ru'
_chemical_formula_weight         559.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4670(4)
_cell_length_b                   14.7959(5)
_cell_length_c                   15.8824(5)
_cell_angle_alpha                70.962(2)
_cell_angle_beta                 81.738(3)
_cell_angle_gamma                70.666(2)
_cell_volume                     2611.15(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    118326
_cell_measurement_temperature    100
_cell_measurement_theta_max      31.05
_cell_measurement_theta_min      1.36
_shelx_estimated_absorpt_T_max   0.981
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.633
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_correction_T_min  0.8706
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0673
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            77228
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.033
_diffrn_reflns_theta_min         1.528
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8768
_reflns_number_total             15110
_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       'X-Area Recipe 2.0.2 (STOE, 2024)'
_computing_data_collection       'X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)'
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.554
_refine_diff_density_min         -1.084
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         15110
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0397
_refine_ls_restrained_S_all      0.920
_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)+(0.0573P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1017
_refine_special_details          
;
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. Uiso/Uaniso restraints and constraints
C1Y ∼ C1B ∼ C2Y ∼ C2B ∼ C3B ∼ C3Y ∼ C4B ∼ C4Y ∼
C5Y ∼ C5B ∼ C6Y ∼ C6B ∼ C7B ∼ C7Y ∼ C8Y ∼ C8B ∼
C9Y ∼ C9B: within 2A with sigma of 0.02 and sigma for terminal atoms of
0.04 within 2A
C2Y ∼ C3Y ∼ C1Y: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.02 within 2A
Uanis(C10Y) ∼ Ueq, Uanis(C10B) ∼ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Sof(H7AA)=Sof(C9Z)=Sof(H9ZA)=Sof(H9ZB)=Sof(H9ZC)=1-FVAR(1)
 Sof(H7A)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=FVAR(1)
 Sof(C1Y)=Sof(C2Y)=Sof(H2Y)=Sof(C3Y)=Sof(H3Y)=Sof(C4Y)=Sof(C5Y)=Sof(H5Y)=
 Sof(C6Y)=Sof(H6Y)=Sof(C7Y)=Sof(H7Y)=Sof(C8Y)=Sof(H8YA)=Sof(H8YB)=Sof(H8YC)=
 Sof(C9Y)=Sof(H9YA)=Sof(H9YB)=Sof(H9YC)=Sof(C10Y)=Sof(H10D)=Sof(H10E)=Sof(H10F)=
 1-FVAR(2)
 Sof(C1B)=Sof(C2B)=Sof(H2B)=Sof(C3B)=Sof(H3B)=Sof(C4B)=Sof(C5B)=Sof(H5B)=
 Sof(C6B)=Sof(H6B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=
 Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10A)=Sof(H10B)=Sof(H10C)=
 FVAR(2)
4.a Ternary CH refined with riding coordinates:
 C7A(H7A), C7A(H7AA), C25A(H25A), C25B(H25B), C7B(H7B), C7Y(H7Y)
4.b Secondary CH2 refined with riding coordinates:
 C24A(H24C,H24D), C26A(H26C,H26D), C28A(H28C,H28D), C24B(H24A,H24B), C26B(H26A,
 H26B), C28B(H28A,H28B)
4.c Aromatic/amide H refined with riding coordinates:
 C2A(H2A), C3A(H3A), C5A(H5A), C6A(H6A), C11A(H11A), C12A(H12A), C13A(H13A),
 C17A(H17A), C18A(H18A), C19A(H19A), C20A(H20A), C11B(H11B), C12B(H12B),
 C13B(H13B), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B), C2B(H2B), C3B(H3B),
  C5B(H5B), C6B(H6B), C2Y(H2Y), C3Y(H3Y), C5Y(H5Y), C6Y(H6Y)
4.d Idealised Me refined as rotating group:
 C8A(H8AA,H8AB,H8AC), C10A(H10G,H10H,H10I), C27A(H27D,H27E,H27F), C29A(H29D,
 H29E,H29F), C9A(H9AA,H9AB,H9AC), C9Z(H9ZA,H9ZB,H9ZC), C27B(H27A,H27B,H27C),
 C29B(H29A,H29B,H29C), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10A,H10B,
 H10C), C8Y(H8YA,H8YB,H8YC), C9Y(H9YA,H9YB,H9YC), C10Y(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1A Ru 0.47338(2) 0.37998(2) 0.73924(2) 0.03198(7) Uani 1 1 d . . . . .
O1A O 0.18496(16) 0.14484(14) 1.04642(12) 0.0493(5) Uani 1 1 d . . . . .
O2A O 0.35240(15) 0.30272(14) 0.77963(11) 0.0399(5) Uani 1 1 d . . . . .
O3A O 0.43793(15) 0.37743(14) 0.87070(11) 0.0419(5) Uani 1 1 d . . . . .
N1A N 0.54167(17) 0.21061(16) 0.89302(13) 0.0360(5) Uani 1 1 d . . . . .
N2A N 0.58207(17) 0.24230(15) 0.80832(13) 0.0328(5) Uani 1 1 d . . . . .
C1A C 0.5601(2) 0.49397(19) 0.68506(19) 0.0421(7) Uani 1 1 d . . . . .
C2A C 0.5992(2) 0.42073(18) 0.63896(18) 0.0428(8) Uani 1 1 d . . . . .
H2A H 0.678505 0.387579 0.635070 0.051 Uiso 1 1 calc R U . . .
C3A C 0.5242(3) 0.3960(2) 0.59909(17) 0.0468(8) Uani 1 1 d . . . . .
H3A H 0.553369 0.348452 0.566778 0.056 Uiso 1 1 calc R U . . .
C4A C 0.4074(3) 0.4404(2) 0.60635(19) 0.0531(8) Uani 1 1 d . . . . .
C5A C 0.3674(3) 0.5144(2) 0.65142(19) 0.0535(9) Uani 1 1 d . . . . .
H5A H 0.288086 0.547242 0.655386 0.064 Uiso 1 1 calc R U . . .
C6A C 0.4419(3) 0.53965(19) 0.68970(18) 0.0480(8) Uani 1 1 d . . . . .
H6A H 0.412348 0.589146 0.719933 0.058 Uiso 1 1 calc R U . . .
C7A C 0.6405(3) 0.5208(2) 0.7294(3) 0.0679(10) Uani 1 1 d . . . . .
H7A H 0.715116 0.466443 0.738469 0.081 Uiso 0.548(6) 1 calc R U P A 1
H7AA H 0.612773 0.524020 0.790989 0.081 Uiso 0.452(6) 1 calc R U P A 2
C8A C 0.6581(4) 0.6200(3) 0.6687(3) 0.0932(14) Uani 1 1 d . . . . .
H8AA H 0.697908 0.610024 0.613031 0.140 Uiso 1 1 calc R U . . .
H8AB H 0.703583 0.641992 0.698934 0.140 Uiso 1 1 calc R U . . .
H8AC H 0.584013 0.671238 0.655412 0.140 Uiso 1 1 calc R U . . .
C10A C 0.3261(4) 0.4056(3) 0.5735(2) 0.0948(15) Uani 1 1 d . . . . .
H10G H 0.368806 0.351083 0.548271 0.142 Uiso 1 1 calc R U . . .
H10H H 0.280021 0.461558 0.527563 0.142 Uiso 1 1 calc R U . . .
H10I H 0.276314 0.381347 0.623289 0.142 Uiso 1 1 calc R U . . .
C11A C 0.6756(2) 0.16843(18) 0.79888(16) 0.0345(6) Uani 1 1 d . . . . .
H11A H 0.722589 0.169476 0.746127 0.041 Uiso 1 1 calc R U . . .
C12A C 0.6936(2) 0.0898(2) 0.87796(17) 0.0422(7) Uani 1 1 d . . . . .
H12A H 0.754015 0.028529 0.889371 0.051 Uiso 1 1 calc R U . . .
C13A C 0.6060(2) 0.1189(2) 0.93621(17) 0.0406(7) Uani 1 1 d . . . . .
H13A H 0.593702 0.081033 0.995795 0.049 Uiso 1 1 calc R U . . .
C14A C 0.3436(2) 0.26565(19) 0.86553(16) 0.0365(6) Uani 1 1 d . . . . .
C15A C 0.4292(2) 0.2828(2) 0.91255(17) 0.0397(7) Uani 1 1 d . . . . .
C16A C 0.4117(2) 0.2572(2) 1.01298(17) 0.0480(8) Uani 1 1 d . . . . .
C17A C 0.4775(3) 0.2781(3) 1.0616(2) 0.0701(11) Uani 1 1 d . . . . .
H17A H 0.530468 0.312766 1.031493 0.084 Uiso 1 1 calc R U . . .
C18A C 0.4682(3) 0.2495(4) 1.1538(2) 0.0947(16) Uani 1 1 d . . . . .
H18A H 0.514075 0.264694 1.186978 0.114 Uiso 1 1 calc R U . . .
C19A C 0.3917(3) 0.1990(4) 1.1966(2) 0.0986(16) Uani 1 1 d . . . . .
H19A H 0.385623 0.177864 1.259933 0.118 Uiso 1 1 calc R U . . .
C20A C 0.3235(3) 0.1785(3) 1.1487(2) 0.0751(12) Uani 1 1 d . . . . .
H20A H 0.269598 0.145070 1.179186 0.090 Uiso 1 1 calc R U . . .
C21A C 0.3330(2) 0.2067(2) 1.05531(18) 0.0510(8) Uani 1 1 d . . . . .
C22A C 0.2574(2) 0.1857(2) 1.00430(17) 0.0433(7) Uani 1 1 d . . . . .
C23A C 0.2663(2) 0.2164(2) 0.90892(17) 0.0413(7) Uani 1 1 d . . . . .
C24A C 0.1887(2) 0.1962(2) 0.85794(18) 0.0471(8) Uani 1 1 d . . . . .
H24C H 0.189456 0.238650 0.795226 0.056 Uiso 1 1 calc R U . . .
H24D H 0.110126 0.216457 0.883083 0.056 Uiso 1 1 calc R U . . .
C25A C 0.2197(3) 0.0870(2) 0.85920(19) 0.0546(8) Uani 1 1 d . . . . .
H25A H 0.211029 0.047328 0.922789 0.066 Uiso 1 1 calc R U . . .
C26A C 0.3423(3) 0.0427(3) 0.8294(2) 0.0660(10) Uani 1 1 d . . . . .
H26C H 0.393208 0.052278 0.866069 0.079 Uiso 1 1 calc R U . . .
H26D H 0.357817 -0.030455 0.842138 0.079 Uiso 1 1 calc R U . . .
C27A C 0.3731(3) 0.0859(3) 0.7322(2) 0.0749(11) Uani 1 1 d . . . . .
H27D H 0.328859 0.071159 0.694947 0.112 Uiso 1 1 calc R U . . .
H27E H 0.454455 0.055891 0.720780 0.112 Uiso 1 1 calc R U . . .
H27F H 0.355925 0.158780 0.717908 0.112 Uiso 1 1 calc R U . . .
C28A C 0.1343(3) 0.0729(3) 0.8074(3) 0.0821(12) Uani 1 1 d . . . . .
H28C H 0.131390 0.119634 0.746103 0.098 Uiso 1 1 calc R U . . .
H28D H 0.162261 0.003742 0.802761 0.098 Uiso 1 1 calc R U . . .
C29A C 0.0139(4) 0.0910(4) 0.8495(4) 0.140(2) Uani 1 1 d . . . . .
H29D H -0.037855 0.090550 0.808712 0.211 Uiso 1 1 calc R U . . .
H29E H -0.011230 0.156151 0.861018 0.211 Uiso 1 1 calc R U . . .
H29F H 0.013431 0.037781 0.905744 0.211 Uiso 1 1 calc R U . . .
C9A C 0.5799(6) 0.5337(4) 0.8295(3) 0.067(2) Uani 0.548(6) 1 d . . P A 1
H9AA H 0.511251 0.591874 0.819786 0.101 Uiso 0.548(6) 1 calc R U P A 1
H9AB H 0.633945 0.543671 0.862129 0.101 Uiso 0.548(6) 1 calc R U P A 1
H9AC H 0.559590 0.473098 0.864156 0.101 Uiso 0.548(6) 1 calc R U P A 1
C9Z C 0.7648(8) 0.4317(9) 0.7291(10) 0.143(6) Uani 0.452(6) 1 d . . P A 2
H9ZA H 0.781378 0.422113 0.669784 0.214 Uiso 0.452(6) 1 calc R U P A 2
H9ZB H 0.760606 0.368640 0.773308 0.214 Uiso 0.452(6) 1 calc R U P A 2
H9ZC H 0.825246 0.451955 0.743841 0.214 Uiso 0.452(6) 1 calc R U P A 2
Ru1B Ru 0.88847(2) 0.32686(2) 0.18228(2) 0.04034(8) Uani 1 1 d . . . . .
O1B O 0.77931(14) 0.21919(12) 0.60278(11) 0.0348(4) Uani 1 1 d . . . . .
O2B O 0.90986(16) 0.33410(12) 0.30783(12) 0.0425(5) Uani 1 1 d . . . . .
O3B O 0.75423(14) 0.28508(12) 0.25600(11) 0.0366(4) Uani 1 1 d . . . . .
N1B N 0.89781(17) 0.14102(14) 0.31801(13) 0.0310(5) Uani 1 1 d . . . . .
N2B N 0.95959(17) 0.17271(14) 0.24369(13) 0.0338(5) Uani 1 1 d . . . . .
C11B C 1.0490(2) 0.09458(18) 0.24027(17) 0.0402(7) Uani 1 1 d . . . . .
H11B H 1.106135 0.094165 0.193739 0.048 Uiso 1 1 calc R U . . .
C12B C 1.0470(2) 0.01261(19) 0.31534(18) 0.0434(7) Uani 1 1 d . . . . .
H12B H 1.101319 -0.052212 0.329711 0.052 Uiso 1 1 calc R U . . .
C13B C 0.9492(2) 0.04599(17) 0.36407(16) 0.0338(6) Uani 1 1 d . . . . .
H13B H 0.923413 0.008688 0.419532 0.041 Uiso 1 1 calc R U . . .
C14B C 0.8570(2) 0.28219(16) 0.37096(16) 0.0329(6) Uani 1 1 d . . . . .
C15B C 0.7994(2) 0.22622(17) 0.33674(16) 0.0332(6) Uani 1 1 d . . . . .
C16B C 0.7159(2) 0.18259(17) 0.40219(16) 0.0304(6) Uani 1 1 d . . . . .
C17B C 0.6440(2) 0.1455(2) 0.37364(18) 0.0408(7) Uani 1 1 d . . . . .
H17B H 0.650292 0.143856 0.313798 0.049 Uiso 1 1 calc R U . . .
C18B C 0.5628(2) 0.1109(2) 0.4322(2) 0.0471(7) Uani 1 1 d . . . . .
H18B H 0.512733 0.086366 0.412423 0.056 Uiso 1 1 calc R U . . .
C19B C 0.5546(2) 0.1120(2) 0.51944(19) 0.0460(7) Uani 1 1 d . . . . .
H19B H 0.498103 0.089154 0.559328 0.055 Uiso 1 1 calc R U . . .
C20B C 0.6285(2) 0.14641(19) 0.54912(17) 0.0385(7) Uani 1 1 d . . . . .
H20B H 0.623928 0.145066 0.609724 0.046 Uiso 1 1 calc R U . . .
C21B C 0.7099(2) 0.18313(17) 0.49012(16) 0.0301(6) Uani 1 1 d . . . . .
C22B C 0.7843(2) 0.22525(17) 0.52204(16) 0.0304(6) Uani 1 1 d . . . . .
C23B C 0.8541(2) 0.27724(17) 0.45926(17) 0.0337(6) Uani 1 1 d . . . . .
C24B C 0.9180(2) 0.33022(19) 0.48992(18) 0.0444(7) Uani 1 1 d . . . . .
H24A H 0.869980 0.359963 0.535289 0.053 Uiso 1 1 calc R U . . .
H24B H 0.930639 0.385990 0.438608 0.053 Uiso 1 1 calc R U . . .
C25B C 1.0337(3) 0.2631(2) 0.5297(2) 0.0508(8) Uani 1 1 d . . . . .
H25B H 1.020411 0.206620 0.581064 0.061 Uiso 1 1 calc R U . . .
C26B C 1.0879(4) 0.3220(3) 0.5649(3) 0.0851(13) Uani 1 1 d . . . . .
H26A H 1.162077 0.276744 0.589544 0.102 Uiso 1 1 calc R U . . .
H26B H 1.103278 0.376928 0.513972 0.102 Uiso 1 1 calc R U . . .
C27B C 1.0178(5) 0.3673(3) 0.6362(3) 0.126(2) Uani 1 1 d . . . . .
H27A H 0.954215 0.425377 0.608690 0.189 Uiso 1 1 calc R U . . .
H27B H 1.065853 0.388750 0.664598 0.189 Uiso 1 1 calc R U . . .
H27C H 0.988130 0.316999 0.681128 0.189 Uiso 1 1 calc R U . . .
C28B C 1.1112(2) 0.2186(2) 0.4603(2) 0.0576(9) Uani 1 1 d . . . . .
H28A H 1.071558 0.182561 0.439192 0.069 Uiso 1 1 calc R U . . .
H28B H 1.122952 0.274391 0.408626 0.069 Uiso 1 1 calc R U . . .
C29B C 1.2261(3) 0.1474(3) 0.4921(3) 0.0797(12) Uani 1 1 d . . . . .
H29A H 1.262012 0.110497 0.449041 0.120 Uiso 1 1 calc R U . . .
H29B H 1.216638 0.099953 0.550236 0.120 Uiso 1 1 calc R U . . .
H29C H 1.274308 0.185612 0.497643 0.120 Uiso 1 1 calc R U . . .
C1B C 0.8416(12) 0.3493(8) 0.0425(7) 0.049(3) Uani 0.625(7) 1 d . U P B 1
C2B C 0.956(2) 0.3203(14) 0.0481(11) 0.036(3) Uani 0.625(7) 1 d . U P B 1
H2B H 1.001339 0.264601 0.028695 0.044 Uiso 0.625(7) 1 calc R U P B 1
C3B C 1.0114(12) 0.3735(12) 0.0839(10) 0.041(3) Uani 0.625(7) 1 d . U P B 1
H3B H 1.091870 0.353494 0.085896 0.050 Uiso 0.625(7) 1 calc R U P B 1
C4B C 0.9432(9) 0.4543(7) 0.1150(6) 0.047(2) Uani 0.625(7) 1 d . U P B 1
C5B C 0.8272(8) 0.4823(6) 0.1059(5) 0.045(3) Uani 0.625(7) 1 d . U P B 1
H5B H 0.780345 0.538467 0.124040 0.054 Uiso 0.625(7) 1 calc R U P B 1
C6B C 0.7767(8) 0.4339(7) 0.0724(5) 0.057(3) Uani 0.625(7) 1 d . U P B 1
H6B H 0.696311 0.456620 0.068654 0.068 Uiso 0.625(7) 1 calc R U P B 1
C7B C 0.7863(10) 0.2944(8) 0.0070(7) 0.078(3) Uani 0.625(7) 1 d . U P B 1
H7B H 0.702085 0.322316 0.015653 0.093 Uiso 0.625(7) 1 calc R U P B 1
C8B C 0.8128(7) 0.3125(5) -0.0899(4) 0.088(3) Uani 0.625(7) 1 d . U P B 1
H8BA H 0.894447 0.282328 -0.100035 0.133 Uiso 0.625(7) 1 calc R U P B 1
H8BB H 0.791626 0.384879 -0.119892 0.133 Uiso 0.625(7) 1 calc R U P B 1
H8BC H 0.769845 0.282205 -0.113832 0.133 Uiso 0.625(7) 1 calc R U P B 1
C9B C 0.8204(12) 0.1818(7) 0.0568(7) 0.120(5) Uani 0.625(7) 1 d . U P B 1
H9BA H 0.783475 0.148574 0.030776 0.180 Uiso 0.625(7) 1 calc R U P B 1
H9BB H 0.796306 0.171750 0.119822 0.180 Uiso 0.625(7) 1 calc R U P B 1
H9BC H 0.903151 0.153011 0.051625 0.180 Uiso 0.625(7) 1 calc R U P B 1
C10B C 0.9929(11) 0.5024(9) 0.1639(7) 0.118(5) Uani 0.625(7) 1 d . U P B 1
H10A H 0.966366 0.486142 0.226635 0.177 Uiso 0.625(7) 1 calc R U P B 1
H10B H 0.968277 0.575351 0.136796 0.177 Uiso 0.625(7) 1 calc R U P B 1
H10C H 1.076085 0.476869 0.160114 0.177 Uiso 0.625(7) 1 calc R U P B 1
C1Y C 0.838(2) 0.3748(13) 0.0568(12) 0.041(3) Uani 0.375(7) 1 d . U P B 2
C2Y C 0.965(3) 0.329(2) 0.058(2) 0.027(3) Uani 0.375(7) 1 d . U P B 2
H2Y H 0.998683 0.273291 0.035892 0.032 Uiso 0.375(7) 1 calc R U P B 2
C3Y C 1.034(2) 0.3629(19) 0.0903(17) 0.037(4) Uani 0.375(7) 1 d . U P B 2
H3Y H 1.113649 0.332487 0.087617 0.044 Uiso 0.375(7) 1 calc R U P B 2
C4Y C 0.9889(11) 0.4426(11) 0.1275(9) 0.029(3) Uani 0.375(7) 1 d . U P B 2
C5Y C 0.8683(13) 0.4903(10) 0.1275(8) 0.033(3) Uani 0.375(7) 1 d . U P B 2
H5Y H 0.836408 0.545258 0.151090 0.040 Uiso 0.375(7) 1 calc R U P B 2
C6Y C 0.7969(13) 0.4558(10) 0.0924(9) 0.034(4) Uani 0.375(7) 1 d . U P B 2
H6Y H 0.717285 0.488850 0.092827 0.040 Uiso 0.375(7) 1 calc R U P B 2
C7Y C 0.7600(15) 0.3352(12) 0.0280(10) 0.071(4) Uani 0.375(7) 1 d . U P B 2
H7Y H 0.696968 0.341842 0.074452 0.085 Uiso 0.375(7) 1 calc R U P B 2
C8Y C 0.7012(14) 0.4114(13) -0.0538(9) 0.150(7) Uani 0.375(7) 1 d . U P B 2
H8YA H 0.724820 0.471873 -0.068303 0.224 Uiso 0.375(7) 1 calc R U P B 2
H8YB H 0.618642 0.428715 -0.042344 0.224 Uiso 0.375(7) 1 calc R U P B 2
H8YC H 0.721958 0.383247 -0.103907 0.224 Uiso 0.375(7) 1 calc R U P B 2
C9Y C 0.7938(12) 0.2276(12) 0.0392(13) 0.078(5) Uani 0.375(7) 1 d . U P B 2
H9YA H 0.870822 0.206257 0.013421 0.117 Uiso 0.375(7) 1 calc R U P B 2
H9YB H 0.740712 0.213556 0.008821 0.117 Uiso 0.375(7) 1 calc R U P B 2
H9YC H 0.792413 0.190700 0.102810 0.117 Uiso 0.375(7) 1 calc R U P B 2
C10Y C 1.0598(13) 0.4710(13) 0.1742(9) 0.068(4) Uani 0.375(7) 1 d . U P B 2
H10D H 1.057345 0.541007 0.144467 0.103 Uiso 0.375(7) 1 calc R U P B 2
H10E H 1.138485 0.427470 0.173307 0.103 Uiso 0.375(7) 1 calc R U P B 2
H10F H 1.031135 0.463550 0.236090 0.103 Uiso 0.375(7) 1 calc R U 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 O2A 2.0924(18) . ?
Ru1A O3A 2.0618(17) . ?
Ru1A N2A 2.081(2) . ?
Ru1A C1A 2.179(3) . ?
Ru1A C2A 2.155(2) . ?
Ru1A C3A 2.182(3) . ?
Ru1A C4A 2.170(3) . ?
Ru1A C5A 2.151(3) . ?
Ru1A C6A 2.148(3) . ?
O1A C22A 1.247(3) . ?
O2A C14A 1.297(3) . ?
O3A C15A 1.373(3) . ?
N1A N2A 1.354(3) . ?
N1A C13A 1.336(3) . ?
N1A C15A 1.518(3) . ?
N2A C11A 1.337(3) . ?
C1A C2A 1.419(4) . ?
C1A C6A 1.406(4) . ?
C1A C7A 1.519(5) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.399(4) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.391(4) . ?
C4A C5A 1.417(4) . ?
C4A C10A 1.495(5) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.382(4) . ?
C6A H6A 0.9500 . ?
C7A H7A 1.0000 . ?
C7A H7AA 1.0000 . ?
C7A C8A 1.537(4) . ?
C7A C9A 1.700(6) . ?
C7A C9Z 1.670(11) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.391(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.375(3) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.515(4) . ?
C14A C23A 1.372(3) . ?
C15A C16A 1.515(3) . ?
C16A C17A 1.367(4) . ?
C16A C21A 1.393(4) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.386(4) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.374(5) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.378(5) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.402(4) . ?
C21A C22A 1.489(4) . ?
C22A C23A 1.432(3) . ?
C23A C24A 1.502(4) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.525(4) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.523(4) . ?
C25A C28A 1.538(5) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.513(4) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.529(5) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C9Z H9ZA 0.9800 . ?
C9Z H9ZB 0.9800 . ?
C9Z H9ZC 0.9800 . ?
Ru1B O2B 2.0904(19) . ?
Ru1B O3B 2.0503(16) . ?
Ru1B N2B 2.0971(19) . ?
Ru1B C2B 2.196(17) . ?
Ru1B C3B 2.138(15) . ?
Ru1B C4B 2.119(10) . ?
Ru1B C5B 2.151(8) . ?
Ru1B C6B 2.220(8) . ?
Ru1B C1Y 2.00(2) . ?
Ru1B C2Y 2.05(3) . ?
Ru1B C5Y 2.226(13) . ?
Ru1B C6Y 2.057(14) . ?
O1B C22B 1.250(3) . ?
O2B C14B 1.293(3) . ?
O3B C15B 1.369(3) . ?
N1B N2B 1.350(2) . ?
N1B C13B 1.338(3) . ?
N1B C15B 1.516(3) . ?
N2B C11B 1.324(3) . ?
C11B H11B 0.9500 . ?
C11B C12B 1.400(3) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.382(3) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.515(4) . ?
C14B C23B 1.376(3) . ?
C15B C16B 1.509(3) . ?
C16B C17B 1.384(4) . ?
C16B C21B 1.390(3) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.383(3) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.379(4) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.386(4) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.401(3) . ?
C21B C22B 1.493(4) . ?
C22B C23B 1.427(3) . ?
C23B C24B 1.503(4) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C25B 1.540(4) . ?
C25B H25B 1.0000 . ?
C25B C26B 1.530(5) . ?
C25B C28B 1.526(4) . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C26B C27B 1.523(6) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C29B 1.510(4) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
C1B C2B 1.35(3) . ?
C1B C6B 1.433(12) . ?
C1B C7B 1.496(16) . ?
C2B H2B 0.9500 . ?
C2B C3B 1.48(3) . ?
C3B H3B 0.9500 . ?
C3B C4B 1.409(19) . ?
C4B C5B 1.382(11) . ?
C4B C10B 1.512(15) . ?
C5B H5B 0.9500 . ?
C5B C6B 1.354(11) . ?
C6B H6B 0.9500 . ?
C7B H7B 1.0000 . ?
C7B C8B 1.480(12) . ?
C7B C9B 1.533(12) . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10A 0.9800 . ?
C10B H10B 0.9800 . ?
C10B H10C 0.9800 . ?
C1Y C2Y 1.50(4) . ?
C1Y C6Y 1.404(19) . ?
C1Y C7Y 1.48(3) . ?
C2Y H2Y 0.9500 . ?
C2Y C3Y 1.35(5) . ?
C3Y H3Y 0.9500 . ?
C3Y C4Y 1.41(3) . ?
C4Y C5Y 1.434(16) . ?
C4Y C10Y 1.46(2) . ?
C5Y H5Y 0.9500 . ?
C5Y C6Y 1.412(17) . ?
C6Y H6Y 0.9500 . ?
C7Y H7Y 1.0000 . ?
C7Y C8Y 1.505(19) . ?
C7Y C9Y 1.46(2) . ?
C8Y H8YA 0.9800 . ?
C8Y H8YB 0.9800 . ?
C8Y H8YC 0.9800 . ?
C9Y H9YA 0.9800 . ?
C9Y H9YB 0.9800 . ?
C9Y H9YC 0.9800 . ?
C10Y H10D 0.9800 . ?
C10Y H10E 0.9800 . ?
C10Y H10F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2A Ru1A C1A 164.93(9) . . ?
O2A Ru1A C2A 146.55(10) . . ?
O2A Ru1A C3A 110.41(10) . . ?
O2A Ru1A C4A 88.92(10) . . ?
O2A Ru1A C5A 97.05(10) . . ?
O2A Ru1A C6A 127.26(10) . . ?
O3A Ru1A O2A 77.20(7) . . ?
O3A Ru1A N2A 76.71(7) . . ?
O3A Ru1A C1A 103.65(10) . . ?
O3A Ru1A C2A 135.10(11) . . ?
O3A Ru1A C3A 172.32(10) . . ?
O3A Ru1A C4A 145.22(11) . . ?
O3A Ru1A C5A 111.35(10) . . ?
O3A Ru1A C6A 94.51(9) . . ?
N2A Ru1A O2A 82.81(8) . . ?
N2A Ru1A C1A 112.14(10) . . ?
N2A Ru1A C2A 95.45(9) . . ?
N2A Ru1A C3A 104.75(9) . . ?
N2A Ru1A C4A 133.57(11) . . ?
N2A Ru1A C5A 171.75(11) . . ?
N2A Ru1A C6A 146.54(11) . . ?
C1A Ru1A C3A 68.75(11) . . ?
C2A Ru1A C1A 38.22(10) . . ?
C2A Ru1A C3A 37.63(11) . . ?
C2A Ru1A C4A 68.12(12) . . ?
C4A Ru1A C1A 82.02(12) . . ?
C4A Ru1A C3A 37.26(12) . . ?
C5A Ru1A C1A 68.45(12) . . ?
C5A Ru1A C2A 80.09(11) . . ?
C5A Ru1A C3A 67.51(11) . . ?
C5A Ru1A C4A 38.27(12) . . ?
C6A Ru1A C1A 37.92(11) . . ?
C6A Ru1A C2A 67.93(10) . . ?
C6A Ru1A C3A 80.12(10) . . ?
C6A Ru1A C4A 68.72(12) . . ?
C6A Ru1A C5A 37.50(12) . . ?
C14A O2A Ru1A 112.85(17) . . ?
C15A O3A Ru1A 103.45(15) . . ?
N2A N1A C15A 112.60(19) . . ?
C13A N1A N2A 111.4(2) . . ?
C13A N1A C15A 135.6(2) . . ?
N1A N2A Ru1A 110.76(14) . . ?
C11A N2A Ru1A 143.18(16) . . ?
C11A N2A N1A 105.87(19) . . ?
C2A C1A Ru1A 69.97(15) . . ?
C2A C1A C7A 122.3(3) . . ?
C6A C1A Ru1A 69.86(16) . . ?
C6A C1A C2A 116.6(3) . . ?
C6A C1A C7A 121.0(3) . . ?
C7A C1A Ru1A 129.6(2) . . ?
Ru1A C2A H2A 129.4 . . ?
C1A C2A Ru1A 71.81(15) . . ?
C1A C2A H2A 119.1 . . ?
C3A C2A Ru1A 72.26(15) . . ?
C3A C2A C1A 121.8(3) . . ?
C3A C2A H2A 119.1 . . ?
Ru1A C3A H3A 132.3 . . ?
C2A C3A Ru1A 70.12(15) . . ?
C2A C3A H3A 119.7 . . ?
C4A C3A Ru1A 70.90(16) . . ?
C4A C3A C2A 120.5(3) . . ?
C4A C3A H3A 119.7 . . ?
C3A C4A Ru1A 71.84(17) . . ?
C3A C4A C5A 118.1(3) . . ?
C3A C4A C10A 120.9(3) . . ?
C5A C4A Ru1A 70.11(17) . . ?
C5A C4A C10A 120.9(3) . . ?
C10A C4A Ru1A 125.5(2) . . ?
Ru1A C5A H5A 130.5 . . ?
C4A C5A Ru1A 71.62(16) . . ?
C4A C5A H5A 119.4 . . ?
C6A C5A Ru1A 71.16(16) . . ?
C6A C5A C4A 121.2(3) . . ?
C6A C5A H5A 119.4 . . ?
Ru1A C6A H6A 129.9 . . ?
C1A C6A Ru1A 72.22(15) . . ?
C1A C6A H6A 119.1 . . ?
C5A C6A Ru1A 71.34(17) . . ?
C5A C6A C1A 121.7(3) . . ?
C5A C6A H6A 119.1 . . ?
C1A C7A H7A 109.9 . . ?
C1A C7A H7AA 112.2 . . ?
C1A C7A C8A 108.3(3) . . ?
C1A C7A C9A 108.2(3) . . ?
C1A C7A C9Z 104.7(4) . . ?
C8A C7A H7A 109.9 . . ?
C8A C7A H7AA 112.2 . . ?
C8A C7A C9A 110.5(3) . . ?
C8A C7A C9Z 106.7(6) . . ?
C9A C7A H7A 109.9 . . ?
C9Z C7A H7AA 112.2 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C10A H10G 109.5 . . ?
C4A C10A H10H 109.5 . . ?
C4A C10A H10I 109.5 . . ?
H10G C10A H10H 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
N2A C11A H11A 125.1 . . ?
N2A C11A C12A 109.8(2) . . ?
C12A C11A H11A 125.1 . . ?
C11A C12A H12A 127.0 . . ?
C13A C12A C11A 106.0(2) . . ?
C13A C12A H12A 127.0 . . ?
N1A C13A C12A 106.9(2) . . ?
N1A C13A H13A 126.5 . . ?
C12A C13A H13A 126.5 . . ?
O2A C14A C15A 112.0(2) . . ?
O2A C14A C23A 124.2(3) . . ?
C23A C14A C15A 123.8(2) . . ?
O3A C15A N1A 106.01(19) . . ?
O3A C15A C14A 108.9(2) . . ?
O3A C15A C16A 114.8(2) . . ?
C14A C15A N1A 103.8(2) . . ?
C14A C15A C16A 115.0(2) . . ?
C16A C15A N1A 107.2(2) . . ?
C17A C16A C15A 120.1(3) . . ?
C17A C16A C21A 120.6(3) . . ?
C21A C16A C15A 119.2(3) . . ?
C16A C17A H17A 119.4 . . ?
C16A C17A C18A 121.2(3) . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A H18A 120.5 . . ?
C19A C18A C17A 118.9(4) . . ?
C19A C18A H18A 120.5 . . ?
C18A C19A H19A 119.7 . . ?
C18A C19A C20A 120.6(3) . . ?
C20A C19A H19A 119.7 . . ?
C19A C20A H20A 119.7 . . ?
C19A C20A C21A 120.7(3) . . ?
C21A C20A H20A 119.7 . . ?
C16A C21A C20A 118.0(3) . . ?
C16A C21A C22A 121.9(3) . . ?
C20A C21A C22A 120.1(3) . . ?
O1A C22A C21A 118.5(2) . . ?
O1A C22A C23A 121.8(3) . . ?
C23A C22A C21A 119.7(3) . . ?
C14A C23A C22A 119.6(3) . . ?
C14A C23A C24A 121.1(2) . . ?
C22A C23A C24A 119.3(2) . . ?
C23A C24A H24C 108.6 . . ?
C23A C24A H24D 108.6 . . ?
C23A C24A C25A 114.5(2) . . ?
H24C C24A H24D 107.6 . . ?
C25A C24A H24C 108.6 . . ?
C25A C24A H24D 108.6 . . ?
C24A C25A H25A 106.3 . . ?
C24A C25A C28A 110.8(3) . . ?
C26A C25A C24A 114.5(3) . . ?
C26A C25A H25A 106.3 . . ?
C26A C25A C28A 112.0(3) . . ?
C28A C25A H25A 106.3 . . ?
C25A C26A H26C 108.3 . . ?
C25A C26A H26D 108.3 . . ?
H26C C26A H26D 107.4 . . ?
C27A C26A C25A 115.8(3) . . ?
C27A C26A H26C 108.3 . . ?
C27A C26A H26D 108.3 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28C 108.7 . . ?
C25A C28A H28D 108.7 . . ?
H28C C28A H28D 107.6 . . ?
C29A C28A C25A 114.1(3) . . ?
C29A C28A H28C 108.7 . . ?
C29A C28A H28D 108.7 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C7A C9Z H9ZA 109.5 . . ?
C7A C9Z H9ZB 109.5 . . ?
C7A C9Z H9ZC 109.5 . . ?
H9ZA C9Z H9ZB 109.5 . . ?
H9ZA C9Z H9ZC 109.5 . . ?
H9ZB C9Z H9ZC 109.5 . . ?
O2B Ru1B N2B 82.01(7) . . ?
O2B Ru1B C2B 150.5(6) . . ?
O2B Ru1B C3B 113.0(5) . . ?
O2B Ru1B C4B 92.8(3) . . ?
O2B Ru1B C5B 103.0(3) . . ?
O2B Ru1B C6B 131.7(3) . . ?
O2B Ru1B C5Y 88.8(3) . . ?
O3B Ru1B O2B 77.70(7) . . ?
O3B Ru1B N2B 76.59(7) . . ?
O3B Ru1B C2B 130.3(6) . . ?
O3B Ru1B C3B 169.0(5) . . ?
O3B Ru1B C4B 142.3(3) . . ?
O3B Ru1B C5B 108.4(2) . . ?
O3B Ru1B C6B 91.8(2) . . ?
O3B Ru1B C2Y 137.2(10) . . ?
O3B Ru1B C5Y 117.6(4) . . ?
N2B Ru1B C2B 94.7(5) . . ?
N2B Ru1B C3B 106.8(4) . . ?
N2B Ru1B C4B 138.8(3) . . ?
N2B Ru1B C5B 173.4(2) . . ?
N2B Ru1B C6B 141.6(3) . . ?
N2B Ru1B C5Y 161.1(4) . . ?
C2B Ru1B C6B 65.1(6) . . ?
C3B Ru1B C2B 39.9(8) . . ?
C3B Ru1B C5B 67.5(4) . . ?
C3B Ru1B C6B 79.1(4) . . ?
C4B Ru1B C2B 70.5(6) . . ?
C4B Ru1B C3B 38.6(5) . . ?
C4B Ru1B C5B 37.8(3) . . ?
C4B Ru1B C6B 67.4(3) . . ?
C5B Ru1B C2B 78.9(5) . . ?
C5B Ru1B C6B 36.0(3) . . ?
C1Y Ru1B O2B 158.3(5) . . ?
C1Y Ru1B O3B 103.3(7) . . ?
C1Y Ru1B N2B 119.5(5) . . ?
C1Y Ru1B C2Y 43.4(12) . . ?
C1Y Ru1B C5Y 71.4(6) . . ?
C1Y Ru1B C6Y 40.4(5) . . ?
C2Y Ru1B O2B 144.1(11) . . ?
C2Y Ru1B N2B 96.6(8) . . ?
C2Y Ru1B C5Y 81.2(9) . . ?
C6Y Ru1B O2B 117.9(4) . . ?
C6Y Ru1B O3B 98.1(4) . . ?
C6Y Ru1B N2B 158.2(4) . . ?
C6Y Ru1B C2Y 72.7(10) . . ?
C6Y Ru1B C5Y 38.2(4) . . ?
C14B O2B Ru1B 112.51(18) . . ?
C15B O3B Ru1B 103.59(14) . . ?
N2B N1B C15B 112.18(17) . . ?
C13B N1B N2B 111.54(18) . . ?
C13B N1B C15B 135.21(19) . . ?
N1B N2B Ru1B 110.61(13) . . ?
C11B N2B Ru1B 142.86(16) . . ?
C11B N2B N1B 106.26(19) . . ?
N2B C11B H11B 125.0 . . ?
N2B C11B C12B 110.0(2) . . ?
C12B C11B H11B 125.0 . . ?
C11B C12B H12B 127.3 . . ?
C13B C12B C11B 105.4(2) . . ?
C13B C12B H12B 127.3 . . ?
N1B C13B C12B 106.7(2) . . ?
N1B C13B H13B 126.7 . . ?
C12B C13B H13B 126.7 . . ?
O2B C14B C15B 112.2(2) . . ?
O2B C14B C23B 124.1(3) . . ?
C23B C14B C15B 123.7(2) . . ?
O3B C15B N1B 106.16(18) . . ?
O3B C15B C14B 109.60(19) . . ?
O3B C15B C16B 113.2(2) . . ?
C14B C15B N1B 103.3(2) . . ?
C16B C15B N1B 108.80(18) . . ?
C16B C15B C14B 114.9(2) . . ?
C17B C16B C15B 119.9(2) . . ?
C17B C16B C21B 120.8(2) . . ?
C21B C16B C15B 119.3(2) . . ?
C16B C17B H17B 120.0 . . ?
C18B C17B C16B 120.0(3) . . ?
C18B C17B H17B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C19B C18B C17B 120.0(3) . . ?
C19B C18B H18B 120.0 . . ?
C18B C19B H19B 119.9 . . ?
C18B C19B C20B 120.3(2) . . ?
C20B C19B H19B 119.9 . . ?
C19B C20B H20B 119.9 . . ?
C19B C20B C21B 120.3(3) . . ?
C21B C20B H20B 119.9 . . ?
C16B C21B C20B 118.6(3) . . ?
C16B C21B C22B 121.9(2) . . ?
C20B C21B C22B 119.5(2) . . ?
O1B C22B C21B 119.1(2) . . ?
O1B C22B C23B 121.2(3) . . ?
C23B C22B C21B 119.6(2) . . ?
C14B C23B C22B 119.2(3) . . ?
C14B C23B C24B 121.3(2) . . ?
C22B C23B C24B 119.4(2) . . ?
C23B C24B H24A 108.6 . . ?
C23B C24B H24B 108.6 . . ?
C23B C24B C25B 114.8(2) . . ?
H24A C24B H24B 107.6 . . ?
C25B C24B H24A 108.6 . . ?
C25B C24B H24B 108.6 . . ?
C24B C25B H25B 108.1 . . ?
C26B C25B C24B 110.7(3) . . ?
C26B C25B H25B 108.1 . . ?
C28B C25B C24B 109.8(3) . . ?
C28B C25B H25B 108.1 . . ?
C28B C25B C26B 111.8(3) . . ?
C25B C26B H26A 108.4 . . ?
C25B C26B H26B 108.4 . . ?
H26A C26B H26B 107.4 . . ?
C27B C26B C25B 115.6(4) . . ?
C27B C26B H26A 108.4 . . ?
C27B C26B H26B 108.4 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C25B C28B H28A 108.4 . . ?
C25B C28B H28B 108.4 . . ?
H28A C28B H28B 107.5 . . ?
C29B C28B C25B 115.3(3) . . ?
C29B C28B H28A 108.4 . . ?
C29B C28B H28B 108.4 . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
C2B C1B Ru1B 69.5(8) . . ?
C2B C1B C6B 117.2(11) . . ?
C2B C1B C7B 120.9(11) . . ?
C6B C1B Ru1B 69.6(5) . . ?
C6B C1B C7B 121.9(11) . . ?
C7B C1B Ru1B 131.8(7) . . ?
Ru1B C2B H2B 129.9 . . ?
C1B C2B Ru1B 75.3(9) . . ?
C1B C2B H2B 119.3 . . ?
C1B C2B C3B 121.3(14) . . ?
C3B C2B Ru1B 68.0(8) . . ?
C3B C2B H2B 119.3 . . ?
Ru1B C3B H3B 129.9 . . ?
C2B C3B Ru1B 72.1(9) . . ?
C2B C3B H3B 120.5 . . ?
C4B C3B Ru1B 69.9(7) . . ?
C4B C3B C2B 119.1(11) . . ?
C4B C3B H3B 120.5 . . ?
C3B C4B Ru1B 71.4(7) . . ?
C3B C4B C10B 121.7(11) . . ?
C5B C4B Ru1B 72.4(5) . . ?
C5B C4B C3B 117.2(11) . . ?
C5B C4B C10B 120.9(11) . . ?
C10B C4B Ru1B 121.9(6) . . ?
Ru1B C5B H5B 129.9 . . ?
C4B C5B Ru1B 69.9(5) . . ?
C4B C5B H5B 118.2 . . ?
C6B C5B Ru1B 74.8(5) . . ?
C6B C5B C4B 123.5(9) . . ?
C6B C5B H5B 118.2 . . ?
Ru1B C6B H6B 131.4 . . ?
C1B C6B Ru1B 73.2(6) . . ?
C1B C6B H6B 119.2 . . ?
C5B C6B Ru1B 69.2(5) . . ?
C5B C6B C1B 121.6(9) . . ?
C5B C6B H6B 119.2 . . ?
C1B C7B H7B 107.8 . . ?
C1B C7B C9B 112.1(9) . . ?
C8B C7B C1B 110.0(8) . . ?
C8B C7B H7B 107.8 . . ?
C8B C7B C9B 111.2(9) . . ?
C9B C7B H7B 107.8 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4B C10B H10A 109.5 . . ?
C4B C10B H10B 109.5 . . ?
C4B C10B H10C 109.5 . . ?
H10A C10B H10B 109.5 . . ?
H10A C10B H10C 109.5 . . ?
H10B C10B H10C 109.5 . . ?
C2Y C1Y Ru1B 70.2(13) . . ?
C6Y C1Y Ru1B 71.9(9) . . ?
C6Y C1Y C2Y 114.2(19) . . ?
C6Y C1Y C7Y 121.1(18) . . ?
C7Y C1Y Ru1B 122.5(13) . . ?
C7Y C1Y C2Y 124.5(16) . . ?
Ru1B C2Y H2Y 127.2 . . ?
C1Y C2Y Ru1B 66.4(14) . . ?
C1Y C2Y H2Y 118.4 . . ?
C3Y C2Y Ru1B 79.9(16) . . ?
C3Y C2Y C1Y 123(2) . . ?
C3Y C2Y H2Y 118.4 . . ?
Ru1B C3Y H3Y 135.3 . . ?
C2Y C3Y Ru1B 64.0(17) . . ?
C2Y C3Y H3Y 119.4 . . ?
C2Y C3Y C4Y 121(2) . . ?
C4Y C3Y Ru1B 74.9(11) . . ?
C4Y C3Y H3Y 119.4 . . ?
C3Y C4Y Ru1B 69.3(13) . . ?
C3Y C4Y C5Y 118.5(15) . . ?
C3Y C4Y C10Y 122.0(14) . . ?
C5Y C4Y Ru1B 68.0(7) . . ?
C5Y C4Y C10Y 119.3(13) . . ?
C10Y C4Y Ru1B 129.8(9) . . ?
Ru1B C5Y H5Y 133.5 . . ?
C4Y C5Y Ru1B 75.3(8) . . ?
C4Y C5Y H5Y 119.9 . . ?
C6Y C5Y Ru1B 64.4(8) . . ?
C6Y C5Y C4Y 120.2(13) . . ?
C6Y C5Y H5Y 119.9 . . ?
Ru1B C6Y H6Y 128.7 . . ?
C1Y C6Y Ru1B 67.7(10) . . ?
C1Y C6Y C5Y 122.8(16) . . ?
C1Y C6Y H6Y 118.6 . . ?
C5Y C6Y Ru1B 77.4(8) . . ?
C5Y C6Y H6Y 118.6 . . ?
C1Y C7Y H7Y 101.1 . . ?
C1Y C7Y C8Y 109.3(13) . . ?
C8Y C7Y H7Y 101.1 . . ?
C9Y C7Y C1Y 118.3(14) . . ?
C9Y C7Y H7Y 101.1 . . ?
C9Y C7Y C8Y 121.5(16) . . ?
C7Y C8Y H8YA 109.5 . . ?
C7Y C8Y H8YB 109.5 . . ?
C7Y C8Y H8YC 109.5 . . ?
H8YA C8Y H8YB 109.5 . . ?
H8YA C8Y H8YC 109.5 . . ?
H8YB C8Y H8YC 109.5 . . ?
C7Y C9Y H9YA 109.5 . . ?
C7Y C9Y H9YB 109.5 . . ?
C7Y C9Y H9YC 109.5 . . ?
H9YA C9Y H9YB 109.5 . . ?
H9YA C9Y H9YC 109.5 . . ?
H9YB C9Y H9YC 109.5 . . ?
C4Y C10Y H10D 109.5 . . ?
C4Y C10Y H10E 109.5 . . ?
C4Y C10Y H10F 109.5 . . ?
H10D C10Y H10E 109.5 . . ?
H10D C10Y H10F 109.5 . . ?
H10E C10Y H10F 109.5 . . ?

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 O2A C14A C15A -3.8(3) . . . . ?
Ru1A O2A C14A C23A 176.4(2) . . . . ?
Ru1A O3A C15A N1A 57.5(2) . . . . ?
Ru1A O3A C15A C14A -53.72(19) . . . . ?
Ru1A O3A C15A C16A 175.67(18) . . . . ?
Ru1A N2A C11A C12A -173.8(2) . . . . ?
Ru1A C1A C2A C3A 54.5(2) . . . . ?
Ru1A C1A C6A C5A -53.6(2) . . . . ?
Ru1A C1A C7A C8A -168.5(2) . . . . ?
Ru1A C1A C7A C9A -48.7(4) . . . . ?
Ru1A C1A C7A C9Z 78.0(6) . . . . ?
Ru1A C2A C3A C4A 51.9(2) . . . . ?
Ru1A C3A C4A C5A 54.5(2) . . . . ?
Ru1A C3A C4A C10A -121.1(3) . . . . ?
Ru1A C4A C5A C6A 53.2(2) . . . . ?
Ru1A C5A C6A C1A 54.0(2) . . . . ?
O1A C22A C23A C14A 176.7(2) . . . . ?
O1A C22A C23A C24A -1.8(4) . . . . ?
O2A C14A C15A O3A 39.8(3) . . . . ?
O2A C14A C15A N1A -72.8(3) . . . . ?
O2A C14A C15A C16A 170.4(2) . . . . ?
O2A C14A C23A C22A -174.8(2) . . . . ?
O2A C14A C23A C24A 3.7(4) . . . . ?
O3A C15A C16A C17A -46.5(4) . . . . ?
O3A C15A C16A C21A 137.4(3) . . . . ?
N1A N2A C11A C12A 0.3(3) . . . . ?
N1A C15A C16A C17A 71.0(4) . . . . ?
N1A C15A C16A C21A -105.1(3) . . . . ?
N2A N1A C13A C12A 1.1(3) . . . . ?
N2A N1A C15A O3A -39.8(3) . . . . ?
N2A N1A C15A C14A 74.9(3) . . . . ?
N2A N1A C15A C16A -162.9(2) . . . . ?
N2A C11A C12A C13A 0.4(3) . . . . ?
C1A C2A C3A Ru1A -54.3(2) . . . . ?
C1A C2A C3A C4A -2.4(4) . . . . ?
C2A C1A C6A Ru1A 53.7(2) . . . . ?
C2A C1A C6A C5A 0.1(4) . . . . ?
C2A C1A C7A C8A 101.6(3) . . . . ?
C2A C1A C7A C9A -138.6(3) . . . . ?
C2A C1A C7A C9Z -11.9(7) . . . . ?
C2A C3A C4A Ru1A -51.5(2) . . . . ?
C2A C3A C4A C5A 2.9(4) . . . . ?
C2A C3A C4A C10A -172.6(3) . . . . ?
C3A C4A C5A Ru1A -55.3(2) . . . . ?
C3A C4A C5A C6A -2.1(4) . . . . ?
C4A C5A C6A Ru1A -53.4(2) . . . . ?
C4A C5A C6A C1A 0.6(4) . . . . ?
C6A C1A C2A Ru1A -53.7(2) . . . . ?
C6A C1A C2A C3A 0.8(4) . . . . ?
C6A C1A C7A C8A -79.8(4) . . . . ?
C6A C1A C7A C9A 40.0(4) . . . . ?
C6A C1A C7A C9Z 166.6(6) . . . . ?
C7A C1A C2A Ru1A 124.9(3) . . . . ?
C7A C1A C2A C3A 179.4(3) . . . . ?
C7A C1A C6A Ru1A -124.9(3) . . . . ?
C7A C1A C6A C5A -178.5(3) . . . . ?
C10A C4A C5A Ru1A 120.2(3) . . . . ?
C10A C4A C5A C6A 173.5(3) . . . . ?
C11A C12A C13A N1A -0.9(3) . . . . ?
C13A N1A N2A Ru1A 175.37(19) . . . . ?
C13A N1A N2A C11A -0.8(3) . . . . ?
C13A N1A C15A O3A 147.6(3) . . . . ?
C13A N1A C15A C14A -97.7(3) . . . . ?
C13A N1A C15A C16A 24.5(4) . . . . ?
C14A C15A C16A C17A -174.2(3) . . . . ?
C14A C15A C16A C21A 9.8(4) . . . . ?
C14A C23A C24A C25A 106.4(3) . . . . ?
C15A N1A N2A Ru1A 0.9(3) . . . . ?
C15A N1A N2A C11A -175.3(2) . . . . ?
C15A N1A C13A C12A 173.7(3) . . . . ?
C15A C14A C23A C22A 5.4(4) . . . . ?
C15A C14A C23A C24A -176.1(2) . . . . ?
C15A C16A C17A C18A -175.8(3) . . . . ?
C15A C16A C21A C20A 176.2(3) . . . . ?
C15A C16A C21A C22A -6.0(4) . . . . ?
C16A C17A C18A C19A 0.3(7) . . . . ?
C16A C21A C22A O1A -176.3(3) . . . . ?
C16A C21A C22A C23A 1.2(4) . . . . ?
C17A C16A C21A C20A 0.2(5) . . . . ?
C17A C16A C21A C22A 177.9(3) . . . . ?
C17A C18A C19A C20A -1.2(7) . . . . ?
C18A C19A C20A C21A 1.7(7) . . . . ?
C19A C20A C21A C16A -1.1(5) . . . . ?
C19A C20A C21A C22A -178.9(3) . . . . ?
C20A C21A C22A O1A 1.4(4) . . . . ?
C20A C21A C22A C23A 178.9(3) . . . . ?
C21A C16A C17A C18A 0.2(6) . . . . ?
C21A C22A C23A C14A -0.7(4) . . . . ?
C21A C22A C23A C24A -179.2(2) . . . . ?
C22A C23A C24A C25A -75.1(3) . . . . ?
C23A C14A C15A O3A -140.4(2) . . . . ?
C23A C14A C15A N1A 107.0(3) . . . . ?
C23A C14A C15A C16A -9.8(4) . . . . ?
C23A C24A C25A C26A -53.5(3) . . . . ?
C23A C24A C25A C28A 178.7(2) . . . . ?
C24A C25A C26A C27A -67.5(4) . . . . ?
C24A C25A C28A C29A -65.7(4) . . . . ?
C26A C25A C28A C29A 165.1(4) . . . . ?
C28A C25A C26A C27A 59.6(4) . . . . ?
Ru1B O2B C14B C15B 3.0(2) . . . . ?
Ru1B O2B C14B C23B -177.66(19) . . . . ?
Ru1B O3B C15B N1B -58.38(19) . . . . ?
Ru1B O3B C15B C14B 52.54(18) . . . . ?
Ru1B O3B C15B C16B -177.69(16) . . . . ?
Ru1B N2B C11B C12B 170.7(2) . . . . ?
Ru1B C1B C2B C3B -52.2(12) . . . . ?
Ru1B C1B C6B C5B 51.6(8) . . . . ?
Ru1B C1B C7B C8B -158.9(8) . . . . ?
Ru1B C1B C7B C9B -34.7(15) . . . . ?
Ru1B C2B C3B C4B -53.7(10) . . . . ?
Ru1B C3B C4B C5B -57.9(7) . . . . ?
Ru1B C3B C4B C10B 116.5(8) . . . . ?
Ru1B C4B C5B C6B -54.7(8) . . . . ?
Ru1B C5B C6B C1B -53.3(8) . . . . ?
Ru1B C1Y C2Y C3Y -59(2) . . . . ?
Ru1B C1Y C6Y C5Y 56.9(14) . . . . ?
Ru1B C1Y C7Y C8Y 156.4(13) . . . . ?
Ru1B C1Y C7Y C9Y -59(2) . . . . ?
Ru1B C2Y C3Y C4Y -51(2) . . . . ?
Ru1B C3Y C4Y C5Y -48.7(12) . . . . ?
Ru1B C3Y C4Y C10Y 124.8(13) . . . . ?
Ru1B C4Y C5Y C6Y -48.0(11) . . . . ?
Ru1B C5Y C6Y C1Y -52.6(14) . . . . ?
O1B C22B C23B C14B -179.9(2) . . . . ?
O1B C22B C23B C24B -3.2(3) . . . . ?
O2B C14B C15B O3B -38.5(3) . . . . ?
O2B C14B C15B N1B 74.3(2) . . . . ?
O2B C14B C15B C16B -167.37(19) . . . . ?
O2B C14B C23B C22B 174.1(2) . . . . ?
O2B C14B C23B C24B -2.5(4) . . . . ?
O3B C15B C16B C17B 41.7(3) . . . . ?
O3B C15B C16B C21B -136.3(2) . . . . ?
N1B N2B C11B C12B -2.4(3) . . . . ?
N1B C15B C16B C17B -76.1(3) . . . . ?
N1B C15B C16B C21B 105.9(3) . . . . ?
N2B N1B C13B C12B -2.7(3) . . . . ?
N2B N1B C15B O3B 41.1(3) . . . . ?
N2B N1B C15B C14B -74.2(2) . . . . ?
N2B N1B C15B C16B 163.3(2) . . . . ?
N2B C11B C12B C13B 0.8(4) . . . . ?
C11B C12B C13B N1B 1.1(3) . . . . ?
C13B N1B N2B Ru1B -172.35(18) . . . . ?
C13B N1B N2B C11B 3.2(3) . . . . ?
C13B N1B C15B O3B -152.2(3) . . . . ?
C13B N1B C15B C14B 92.5(3) . . . . ?
C13B N1B C15B C16B -30.0(4) . . . . ?
C14B C15B C16B C17B 168.7(2) . . . . ?
C14B C15B C16B C21B -9.3(3) . . . . ?
C14B C23B C24B C25B -98.5(3) . . . . ?
C15B N1B N2B Ru1B -2.3(3) . . . . ?
C15B N1B N2B C11B 173.2(2) . . . . ?
C15B N1B C13B C12B -169.5(3) . . . . ?
C15B C14B C23B C22B -6.6(4) . . . . ?
C15B C14B C23B C24B 176.8(2) . . . . ?
C15B C16B C17B C18B -176.2(2) . . . . ?
C15B C16B C21B C20B 177.2(2) . . . . ?
C15B C16B C21B C22B -0.3(3) . . . . ?
C16B C17B C18B C19B -0.9(4) . . . . ?
C16B C21B C22B O1B -176.4(2) . . . . ?
C16B C21B C22B C23B 7.6(3) . . . . ?
C17B C16B C21B C20B -0.8(3) . . . . ?
C17B C16B C21B C22B -178.3(2) . . . . ?
C17B C18B C19B C20B -0.9(4) . . . . ?
C18B C19B C20B C21B 1.9(4) . . . . ?
C19B C20B C21B C16B -1.1(4) . . . . ?
C19B C20B C21B C22B 176.5(2) . . . . ?
C20B C21B C22B O1B 6.1(3) . . . . ?
C20B C21B C22B C23B -169.9(2) . . . . ?
C21B C16B C17B C18B 1.7(4) . . . . ?
C21B C22B C23B C14B -4.0(3) . . . . ?
C21B C22B C23B C24B 172.6(2) . . . . ?
C22B C23B C24B C25B 84.9(3) . . . . ?
C23B C14B C15B O3B 142.2(2) . . . . ?
C23B C14B C15B N1B -105.0(2) . . . . ?
C23B C14B C15B C16B 13.3(3) . . . . ?
C23B C24B C25B C26B -176.0(3) . . . . ?
C23B C24B C25B C28B 60.0(3) . . . . ?
C24B C25B C26B C27B 58.5(4) . . . . ?
C24B C25B C28B C29B -177.5(3) . . . . ?
C26B C25B C28B C29B 59.2(4) . . . . ?
C28B C25B C26B C27B -178.7(3) . . . . ?
C1B C2B C3B Ru1B 55.5(13) . . . . ?
C1B C2B C3B C4B 2(2) . . . . ?
C2B C1B C6B Ru1B -52.3(10) . . . . ?
C2B C1B C6B C5B -0.8(14) . . . . ?
C2B C1B C7B C8B -69.6(13) . . . . ?
C2B C1B C7B C9B 54.6(15) . . . . ?
C2B C3B C4B Ru1B 54.8(11) . . . . ?
C2B C3B C4B C5B -3.1(16) . . . . ?
C2B C3B C4B C10B 171.3(11) . . . . ?
C3B C4B C5B Ru1B 57.4(8) . . . . ?
C3B C4B C5B C6B 2.7(13) . . . . ?
C4B C5B C6B Ru1B 52.5(8) . . . . ?
C4B C5B C6B C1B -0.8(14) . . . . ?
C6B C1B C2B Ru1B 52.4(9) . . . . ?
C6B C1B C2B C3B 0.2(19) . . . . ?
C6B C1B C7B C8B 110.7(10) . . . . ?
C6B C1B C7B C9B -125.1(11) . . . . ?
C7B C1B C2B Ru1B -127.3(9) . . . . ?
C7B C1B C2B C3B -179.5(12) . . . . ?
C7B C1B C6B Ru1B 127.3(9) . . . . ?
C7B C1B C6B C5B 178.9(9) . . . . ?
C10B C4B C5B Ru1B -117.1(8) . . . . ?
C10B C4B C5B C6B -171.8(8) . . . . ?
C1Y C2Y C3Y Ru1B 53(2) . . . . ?
C1Y C2Y C3Y C4Y 2(4) . . . . ?
C2Y C1Y C6Y Ru1B -57.5(16) . . . . ?
C2Y C1Y C6Y C5Y -1(2) . . . . ?
C2Y C1Y C7Y C8Y -116(2) . . . . ?
C2Y C1Y C7Y C9Y 28(3) . . . . ?
C2Y C3Y C4Y Ru1B 46(2) . . . . ?
C2Y C3Y C4Y C5Y -3(3) . . . . ?
C2Y C3Y C4Y C10Y 171(2) . . . . ?
C3Y C4Y C5Y Ru1B 49.3(14) . . . . ?
C3Y C4Y C5Y C6Y 1(2) . . . . ?
C4Y C5Y C6Y Ru1B 52.8(11) . . . . ?
C4Y C5Y C6Y C1Y 0(2) . . . . ?
C6Y C1Y C2Y Ru1B 58.5(14) . . . . ?
C6Y C1Y C2Y C3Y -1(3) . . . . ?
C6Y C1Y C7Y C8Y 69(2) . . . . ?
C6Y C1Y C7Y C9Y -146.3(17) . . . . ?
C7Y C1Y C2Y Ru1B -116.5(17) . . . . ?
C7Y C1Y C2Y C3Y -176(2) . . . . ?
C7Y C1Y C6Y Ru1B 117.6(16) . . . . ?
C7Y C1Y C6Y C5Y 174.5(14) . . . . ?
C10Y C4Y C5Y Ru1B -124.4(12) . . . . ?
C10Y C4Y C5Y C6Y -172.3(13) . . . . ?

####################################################################### 
# 
# 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_alro183
_database_code_depnum_ccdc_archive 'CCDC 2469757'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_alro183             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.953 Why?
RESPONSE: we could not complete data given spacegroup P-1, at least the X-Area strategy program did not offer a solution.
;
# Added during the CSD deposition process: Thursday 03 July 2025 04:16 PM
# end Validation Reply Form

_audit_creation_date             2025-07-01
_vrf_PLAT029_ALERT_3_B           
;PROBLEM: diffrn_measured_fraction_theta_full value Low .      0.953 Note 
RESPONSE: Our detector size somtimes makes it impossible to reach all
reflections with only one crystal (mounted) measured. With 95.3% we decided 
not to measure another one (or remounted orientation of the same crystal). 
The quality in the result is fine and needs no more data.
;
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 N2 O3 Os'
_chemical_formula_sum            'C26 H28 N2 O3 Os'
_chemical_formula_weight         606.70
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.174(2)
_cell_length_b                   10.412(2)
_cell_length_c                   12.597(3)
_cell_angle_alpha                102.88(3)
_cell_angle_beta                 92.89(3)
_cell_angle_gamma                118.32(3)
_cell_volume                     1126.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    53663
_cell_measurement_temperature    100
_cell_measurement_theta_max      72.66
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   0.611
_shelx_estimated_absorpt_T_min   0.353
_exptl_absorpt_coefficient_mu    10.943
_exptl_absorpt_correction_T_max  0.1861
_exptl_absorpt_correction_T_min  0.1233
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.789
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             596
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0122
_diffrn_reflns_av_unetI/netI     0.0080
_diffrn_reflns_Laue_measured_fraction_full 0.953
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21447
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         71.478
_diffrn_reflns_theta_min         3.660
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_details      
;
 10963 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'Primux 100 micro'
_diffrn_source_current           1.00
_diffrn_source_power             0.050
_diffrn_source_voltage           50
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4057
_reflns_number_total             4128
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.439
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         4128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0167
_refine_ls_restrained_S_all      1.097
_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)+(0.0247P)²+1.4994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0412
_refine_ls_wR_factor_ref         0.0414
_refine_special_details          
;
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.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.37966(2) 0.48144(2) 0.18167(2) 0.01133(4) Uani 1 1 d . . . . .
O1 O 1.0360(2) 1.0853(2) 0.34843(15) 0.0196(4) Uani 1 1 d . . . . .
N1 N 0.5957(2) 0.6433(2) 0.38672(17) 0.0131(4) Uani 1 1 d . . . . .
C1 C 0.2395(3) 0.2346(3) 0.1197(2) 0.0154(5) Uani 1 1 d . . . . .
O2 O 0.53063(19) 0.71008(19) 0.18840(14) 0.0153(3) Uani 1 1 d . . . . .
N2 N 0.4430(2) 0.5722(2) 0.35471(17) 0.0141(4) Uani 1 1 d . . . . .
C2 C 0.1569(3) 0.2940(3) 0.1806(2) 0.0164(5) Uani 1 1 d . . . . .
H2 H 0.132077 0.269372 0.251893 0.020 Uiso 1 1 calc R U . . .
O3 O 0.59103(19) 0.50317(19) 0.21565(14) 0.0138(3) Uani 1 1 d . . . . .
C3 C 0.1374(3) 0.4123(3) 0.1554(2) 0.0179(5) Uani 1 1 d . . . . .
H3 H 0.100564 0.467611 0.210006 0.021 Uiso 1 1 calc R U . . .
C4 C 0.2051(3) 0.4768(3) 0.0705(2) 0.0182(5) Uani 1 1 d . . . . .
C5 C 0.2844(3) 0.4144(3) 0.0055(2) 0.0165(5) Uani 1 1 d . . . . .
H5 H 0.348420 0.470901 -0.043996 0.020 Uiso 1 1 calc R U . . .
C6 C 0.3018(3) 0.2964(3) 0.03037(19) 0.0157(5) Uani 1 1 d . . . . .
H6 H 0.377985 0.272767 -0.002442 0.019 Uiso 1 1 calc R U . . .
C7 C 0.2595(3) 0.1112(3) 0.1498(2) 0.0198(5) Uani 1 1 d . . . . .
H7 H 0.260449 0.125431 0.231020 0.024 Uiso 1 1 calc R U . . .
C8 C 0.4079(3) 0.1174(3) 0.1264(3) 0.0274(6) Uani 1 1 d . . . . .
H8A H 0.404486 0.090625 0.046254 0.041 Uiso 1 1 calc R U . . .
H8B H 0.421555 0.045125 0.157320 0.041 Uiso 1 1 calc R U . . .
H8C H 0.493046 0.220293 0.160721 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1219(3) -0.0442(3) 0.0886(2) 0.0256(6) Uani 1 1 d . . . . .
H9A H 0.028418 -0.045301 0.105524 0.038 Uiso 1 1 calc R U . . .
H9B H 0.129509 -0.124020 0.112671 0.038 Uiso 1 1 calc R U . . .
H9C H 0.119869 -0.062344 0.008646 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2060(3) 0.6153(3) 0.0530(3) 0.0269(6) Uani 1 1 d . . . . .
H10A H 0.310447 0.693450 0.054994 0.040 Uiso 1 1 calc R U . . .
H10B H 0.163837 0.654521 0.111643 0.040 Uiso 1 1 calc R U . . .
H10C H 0.144175 0.588176 -0.019175 0.040 Uiso 1 1 calc R U . . .
C11 C 0.3860(3) 0.5885(3) 0.4465(2) 0.0151(5) Uani 1 1 d . . . . .
H11 H 0.281056 0.548605 0.449200 0.018 Uiso 1 1 calc R U . . .
C12 C 0.5038(3) 0.6730(3) 0.5382(2) 0.0167(5) Uani 1 1 d . . . . .
H12 H 0.494741 0.701502 0.613351 0.020 Uiso 1 1 calc R U . . .
C13 C 0.6368(3) 0.7069(3) 0.4969(2) 0.0147(5) Uani 1 1 d . . . . .
H13 H 0.737251 0.763979 0.538403 0.018 Uiso 1 1 calc R U . . .
C14 C 0.6661(3) 0.7623(3) 0.24292(19) 0.0138(5) Uani 1 1 d . . . . .
C15 C 0.6777(3) 0.6441(3) 0.28963(19) 0.0130(5) Uani 1 1 d . . . . .
C16 C 0.8373(3) 0.6824(3) 0.32854(19) 0.0143(5) Uani 1 1 d . . . . .
C17 C 0.8646(3) 0.5699(3) 0.3480(2) 0.0181(5) Uani 1 1 d . . . . .
H17 H 0.782199 0.470874 0.340250 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0127(3) 0.6031(3) 0.3786(2) 0.0203(5) Uani 1 1 d . . . . .
H18 H 1.031855 0.526861 0.392432 0.024 Uiso 1 1 calc R U . . .
C19 C 1.1333(3) 0.7483(3) 0.3892(2) 0.0214(5) Uani 1 1 d . . . . .
H19 H 1.234706 0.770080 0.408238 0.026 Uiso 1 1 calc R U . . .
C20 C 1.1057(3) 0.8610(3) 0.3720(2) 0.0193(5) Uani 1 1 d . . . . .
H20 H 1.188323 0.960261 0.380788 0.023 Uiso 1 1 calc R U . . .
C21 C 0.9570(3) 0.8294(3) 0.3417(2) 0.0157(5) Uani 1 1 d . . . . .
C22 C 0.9293(3) 0.9516(3) 0.3199(2) 0.0159(5) Uani 1 1 d . . . . .
C23 C 0.7825(3) 0.9082(3) 0.2622(2) 0.0146(5) Uani 1 1 d . . . . .
C24 C 0.7563(3) 1.0247(3) 0.2270(2) 0.0178(5) Uani 1 1 d . . . . .
H24A H 0.672619 0.972477 0.162205 0.021 Uiso 1 1 calc R U . . .
H24B H 0.849039 1.095189 0.203796 0.021 Uiso 1 1 calc R U . . .
C25 C 0.7165(3) 1.1170(3) 0.3196(2) 0.0227(6) Uani 1 1 d . . . . .
H25A H 0.804644 1.177420 0.381297 0.027 Uiso 1 1 calc R U . . .
H25B H 0.697532 1.188868 0.290875 0.027 Uiso 1 1 calc R U . . .
C26 C 0.5774(3) 1.0179(3) 0.3641(2) 0.0269(6) Uani 1 1 d . . . . .
H26A H 0.490900 0.953763 0.302886 0.040 Uiso 1 1 calc R U . . .
H26B H 0.553132 1.082971 0.418625 0.040 Uiso 1 1 calc R U . . .
H26C H 0.599079 0.953415 0.399427 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 2.183(3) . ?
Os1 O2 2.1123(19) . ?
Os1 N2 2.103(2) . ?
Os1 C2 2.176(3) . ?
Os1 O3 2.0643(17) . ?
Os1 C3 2.198(2) . ?
Os1 C4 2.181(2) . ?
Os1 C5 2.191(2) . ?
Os1 C6 2.176(3) . ?
O1 C22 1.245(3) . ?
N1 N2 1.355(3) . ?
N1 C13 1.345(3) . ?
N1 C15 1.514(3) . ?
C1 C2 1.423(4) . ?
C1 C6 1.445(4) . ?
C1 C7 1.514(3) . ?
O2 C14 1.301(3) . ?
N2 C11 1.333(3) . ?
C2 H2 1.0000 . ?
C2 C3 1.434(4) . ?
O3 C15 1.371(3) . ?
C3 H3 1.0000 . ?
C3 C4 1.422(4) . ?
C4 C5 1.439(4) . ?
C4 C10 1.503(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.419(4) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C7 C8 1.527(4) . ?
C7 C9 1.536(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.397(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.526(3) . ?
C14 C23 1.367(4) . ?
C15 C16 1.501(3) . ?
C16 C17 1.392(4) . ?
C16 C21 1.396(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(4) . ?
C21 C22 1.504(4) . ?
C22 C23 1.437(3) . ?
C23 C24 1.508(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.538(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.528(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 C3 69.31(10) . . ?
C1 Os1 C5 69.63(10) . . ?
O2 Os1 C1 161.11(9) . . ?
O2 Os1 C2 152.92(9) . . ?
O2 Os1 C3 115.44(9) . . ?
O2 Os1 C4 90.77(9) . . ?
O2 Os1 C5 94.57(9) . . ?
O2 Os1 C6 122.49(9) . . ?
N2 Os1 C1 116.24(9) . . ?
N2 Os1 O2 81.43(8) . . ?
N2 Os1 C2 96.54(10) . . ?
N2 Os1 C3 102.06(10) . . ?
N2 Os1 C4 128.81(9) . . ?
N2 Os1 C5 166.93(9) . . ?
N2 Os1 C6 152.38(9) . . ?
C2 Os1 C1 38.12(10) . . ?
C2 Os1 C3 38.27(10) . . ?
C2 Os1 C4 69.35(10) . . ?
C2 Os1 C5 81.33(10) . . ?
C2 Os1 C6 68.65(10) . . ?
O3 Os1 C1 100.31(9) . . ?
O3 Os1 O2 76.60(7) . . ?
O3 Os1 N2 76.00(8) . . ?
O3 Os1 C2 129.38(9) . . ?
O3 Os1 C3 167.61(8) . . ?
O3 Os1 C4 150.68(9) . . ?
O3 Os1 C5 115.34(9) . . ?
O3 Os1 C6 95.12(9) . . ?
C4 Os1 C1 83.10(10) . . ?
C4 Os1 C3 37.91(10) . . ?
C4 Os1 C5 38.43(10) . . ?
C5 Os1 C3 68.32(10) . . ?
C6 Os1 C1 38.72(10) . . ?
C6 Os1 C3 80.98(10) . . ?
C6 Os1 C4 69.28(10) . . ?
C6 Os1 C5 37.91(9) . . ?
N2 N1 C15 112.65(19) . . ?
C13 N1 N2 111.2(2) . . ?
C13 N1 C15 135.9(2) . . ?
C2 C1 Os1 70.69(14) . . ?
C2 C1 C6 117.7(2) . . ?
C2 C1 C7 119.8(2) . . ?
C6 C1 Os1 70.40(14) . . ?
C6 C1 C7 122.5(2) . . ?
C7 C1 Os1 129.99(17) . . ?
C14 O2 Os1 113.22(15) . . ?
N1 N2 Os1 111.17(15) . . ?
C11 N2 Os1 142.21(17) . . ?
C11 N2 N1 106.6(2) . . ?
Os1 C2 H2 118.7 . . ?
C1 C2 Os1 71.20(14) . . ?
C1 C2 H2 118.7 . . ?
C1 C2 C3 121.3(2) . . ?
C3 C2 Os1 71.68(14) . . ?
C3 C2 H2 118.7 . . ?
C15 O3 Os1 104.93(14) . . ?
Os1 C3 H3 118.8 . . ?
C2 C3 Os1 70.04(14) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 Os1 70.39(14) . . ?
C4 C3 C2 120.4(2) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 Os1 71.70(14) . . ?
C3 C4 C5 118.9(2) . . ?
C3 C4 C10 121.7(2) . . ?
C5 C4 Os1 71.18(14) . . ?
C5 C4 C10 119.3(2) . . ?
C10 C4 Os1 124.72(18) . . ?
Os1 C5 H5 119.1 . . ?
C4 C5 Os1 70.39(14) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 Os1 70.48(14) . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5 119.1 . . ?
Os1 C6 H6 118.5 . . ?
C1 C6 Os1 70.88(13) . . ?
C1 C6 H6 118.5 . . ?
C5 C6 Os1 71.61(14) . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 H6 118.5 . . ?
C1 C7 H7 107.8 . . ?
C1 C7 C8 113.2(2) . . ?
C1 C7 C9 109.0(2) . . ?
C8 C7 H7 107.8 . . ?
C8 C7 C9 111.2(2) . . ?
C9 C7 H7 107.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.1 . . ?
N2 C11 C12 109.7(2) . . ?
C12 C11 H11 125.1 . . ?
C11 C12 H12 127.1 . . ?
C13 C12 C11 105.9(2) . . ?
C13 C12 H12 127.1 . . ?
N1 C13 C12 106.6(2) . . ?
N1 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
O2 C14 C15 112.0(2) . . ?
O2 C14 C23 124.5(2) . . ?
C23 C14 C15 123.4(2) . . ?
N1 C15 C14 102.44(18) . . ?
O3 C15 N1 105.71(19) . . ?
O3 C15 C14 109.23(19) . . ?
O3 C15 C16 114.0(2) . . ?
C16 C15 N1 110.12(19) . . ?
C16 C15 C14 114.4(2) . . ?
C17 C16 C15 119.6(2) . . ?
C17 C16 C21 120.8(2) . . ?
C21 C16 C15 119.5(2) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.9(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(2) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 118.8(2) . . ?
C16 C21 C22 121.4(2) . . ?
C20 C21 C22 119.7(2) . . ?
O1 C22 C21 118.7(2) . . ?
O1 C22 C23 122.6(2) . . ?
C23 C22 C21 118.6(2) . . ?
C14 C23 C22 119.6(2) . . ?
C14 C23 C24 120.4(2) . . ?
C22 C23 C24 120.0(2) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 112.7(2) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.2(2) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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 C1 C2 C3 53.4(2) . . . . ?
Os1 C1 C6 C5 -52.9(2) . . . . ?
Os1 C1 C7 C8 -60.2(3) . . . . ?
Os1 C1 C7 C9 175.5(2) . . . . ?
Os1 O2 C14 C15 -1.3(2) . . . . ?
Os1 O2 C14 C23 -177.69(19) . . . . ?
Os1 N2 C11 C12 -176.9(2) . . . . ?
Os1 C2 C3 C4 51.2(2) . . . . ?
Os1 O3 C15 N1 57.35(18) . . . . ?
Os1 O3 C15 C14 -52.2(2) . . . . ?
Os1 O3 C15 C16 178.42(16) . . . . ?
Os1 C3 C4 C5 55.2(2) . . . . ?
Os1 C3 C4 C10 -120.1(2) . . . . ?
Os1 C4 C5 C6 51.9(2) . . . . ?
Os1 C5 C6 C1 52.6(2) . . . . ?
O1 C22 C23 C14 -173.6(2) . . . . ?
O1 C22 C23 C24 4.1(4) . . . . ?
N1 N2 C11 C12 0.9(3) . . . . ?
N1 C15 C16 C17 80.4(3) . . . . ?
N1 C15 C16 C21 -101.4(2) . . . . ?
C1 C2 C3 Os1 -53.2(2) . . . . ?
C1 C2 C3 C4 -2.0(4) . . . . ?
O2 C14 C15 N1 -75.2(2) . . . . ?
O2 C14 C15 O3 36.6(3) . . . . ?
O2 C14 C15 C16 165.7(2) . . . . ?
O2 C14 C23 C22 -177.6(2) . . . . ?
O2 C14 C23 C24 4.6(4) . . . . ?
N2 N1 C13 C12 1.0(3) . . . . ?
N2 N1 C15 O3 -40.3(2) . . . . ?
N2 N1 C15 C14 74.1(2) . . . . ?
N2 N1 C15 C16 -163.8(2) . . . . ?
N2 C11 C12 C13 -0.3(3) . . . . ?
C2 C1 C6 Os1 54.33(19) . . . . ?
C2 C1 C6 C5 1.4(3) . . . . ?
C2 C1 C7 C8 -149.2(2) . . . . ?
C2 C1 C7 C9 86.5(3) . . . . ?
C2 C3 C4 Os1 -51.0(2) . . . . ?
C2 C3 C4 C5 4.2(4) . . . . ?
C2 C3 C4 C10 -171.1(2) . . . . ?
O3 C15 C16 C17 -38.1(3) . . . . ?
O3 C15 C16 C21 140.0(2) . . . . ?
C3 C4 C5 Os1 -55.4(2) . . . . ?
C3 C4 C5 C6 -3.5(3) . . . . ?
C4 C5 C6 Os1 -51.9(2) . . . . ?
C4 C5 C6 C1 0.7(4) . . . . ?
C6 C1 C2 Os1 -54.19(19) . . . . ?
C6 C1 C2 C3 -0.8(3) . . . . ?
C6 C1 C7 C8 30.7(3) . . . . ?
C6 C1 C7 C9 -93.5(3) . . . . ?
C7 C1 C2 Os1 125.7(2) . . . . ?
C7 C1 C2 C3 179.2(2) . . . . ?
C7 C1 C6 Os1 -125.6(2) . . . . ?
C7 C1 C6 C5 -178.5(2) . . . . ?
C10 C4 C5 Os1 119.9(2) . . . . ?
C10 C4 C5 C6 171.8(2) . . . . ?
C11 C12 C13 N1 -0.4(3) . . . . ?
C13 N1 N2 Os1 177.36(15) . . . . ?
C13 N1 N2 C11 -1.2(3) . . . . ?
C13 N1 C15 O3 146.8(3) . . . . ?
C13 N1 C15 C14 -98.8(3) . . . . ?
C13 N1 C15 C16 23.3(4) . . . . ?
C14 C15 C16 C17 -164.8(2) . . . . ?
C14 C15 C16 C21 13.3(3) . . . . ?
C14 C23 C24 C25 93.1(3) . . . . ?
C15 N1 N2 Os1 2.7(2) . . . . ?
C15 N1 N2 C11 -175.84(19) . . . . ?
C15 N1 C13 C12 173.9(2) . . . . ?
C15 C14 C23 C22 6.4(4) . . . . ?
C15 C14 C23 C24 -171.4(2) . . . . ?
C15 C16 C17 C18 176.8(2) . . . . ?
C15 C16 C21 C20 -176.4(2) . . . . ?
C15 C16 C21 C22 1.3(3) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C16 C21 C22 O1 169.4(2) . . . . ?
C16 C21 C22 C23 -13.5(3) . . . . ?
C17 C16 C21 C20 1.7(4) . . . . ?
C17 C16 C21 C22 179.4(2) . . . . ?
C17 C18 C19 C20 1.7(4) . . . . ?
C18 C19 C20 C21 -1.3(4) . . . . ?
C19 C20 C21 C16 -0.4(4) . . . . ?
C19 C20 C21 C22 -178.1(2) . . . . ?
C20 C21 C22 O1 -12.9(4) . . . . ?
C20 C21 C22 C23 164.1(2) . . . . ?
C21 C16 C17 C18 -1.3(4) . . . . ?
C21 C22 C23 C14 9.5(3) . . . . ?
C21 C22 C23 C24 -172.7(2) . . . . ?
C22 C23 C24 C25 -84.6(3) . . . . ?
C23 C14 C15 N1 101.3(3) . . . . ?
C23 C14 C15 O3 -147.0(2) . . . . ?
C23 C14 C15 C16 -17.9(3) . . . . ?
C23 C24 C25 C26 -56.9(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_1a_alro125
_database_code_depnum_ccdc_archive 'CCDC 2448265'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 N2 O3 Ru'
_chemical_formula_sum            'C26 H28 N2 O3 Ru'
_chemical_formula_weight         517.57
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.1522(3)
_cell_length_b                   10.4123(4)
_cell_length_c                   12.5901(4)
_cell_angle_alpha                102.837(2)
_cell_angle_beta                 92.546(2)
_cell_angle_gamma                118.4480(10)
_cell_volume                     1123.26(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.095
_cell_measurement_theta_min      3.002
_shelx_estimated_absorpt_T_max   0.931
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6531
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1337 before and 0.0360 after correction.
The Ratio of minimum to maximum transmission is 0.8731.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             532
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_special_details           ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            36115
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.095
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_environment      ?
_diffrn_ambient_temperature      100.00
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       ?
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_measurement_specimen_support ?
_diffrn_radiation_monochromator  ?
_diffrn_radiation_probe          ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              ?
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6177
_reflns_number_total             6499
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.689
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         6499
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0187
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0206P)²+0.7061P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0479
_refine_special_details          
;
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.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C)
;
_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 0.61930(2) 0.51740(2) 0.81852(2) 0.00915(3) Uani 1 1 d . . . . .
O1 O -0.03638(10) -0.08530(10) 0.65334(8) 0.01688(17) Uani 1 1 d . . . . .
O2 O 0.46974(9) 0.29003(9) 0.81365(7) 0.01236(15) Uani 1 1 d . . . . .
O3 O 0.40933(9) 0.49776(9) 0.78551(7) 0.01091(15) Uani 1 1 d . . . . .
N1 N 0.40551(11) 0.35720(11) 0.61424(8) 0.01023(17) Uani 1 1 d . . . . .
N2 N 0.55843(11) 0.42786(11) 0.64546(8) 0.01112(17) Uani 1 1 d . . . . .
C1 C 0.75927(13) 0.76405(13) 0.88039(10) 0.0128(2) Uani 1 1 d . . . . .
C2 C 0.69742(13) 0.70198(13) 0.96905(9) 0.0133(2) Uani 1 1 d . . . . .
H2 H 0.643432 0.740894 1.012413 0.016 Uiso 1 1 calc R U . . .
C3 C 0.71475(13) 0.58485(13) 0.99340(10) 0.0141(2) Uani 1 1 d . . . . .
H3 H 0.672891 0.546102 1.052842 0.017 Uiso 1 1 calc R U . . .
C4 C 0.79504(14) 0.52367(14) 0.92920(10) 0.0150(2) Uani 1 1 d . . . . .
C5 C 0.86114(13) 0.58743(14) 0.84405(10) 0.0149(2) Uani 1 1 d . . . . .
H5 H 0.919313 0.551838 0.803109 0.018 Uiso 1 1 calc R U . . .
C6 C 0.84120(13) 0.70491(13) 0.81904(10) 0.0140(2) Uani 1 1 d . . . . .
H6 H 0.883834 0.744188 0.759983 0.017 Uiso 1 1 calc R U . . .
C7 C 0.73885(15) 0.88757(13) 0.85089(11) 0.0170(2) Uani 1 1 d . . . . .
H7 H 0.738247 0.874032 0.769673 0.020 Uiso 1 1 calc R U . . .
C8 C 0.58999(17) 0.88116(16) 0.87473(13) 0.0248(3) Uani 1 1 d . . . . .
H8A H 0.504871 0.778014 0.841189 0.037 Uiso 1 1 calc R U . . .
H8B H 0.576043 0.952902 0.843393 0.037 Uiso 1 1 calc R U . . .
H8C H 0.593526 0.908460 0.954893 0.037 Uiso 1 1 calc R U . . .
C9 C 0.87649(17) 1.04345(15) 0.91191(12) 0.0237(3) Uani 1 1 d . . . . .
H9A H 0.878908 1.060555 0.991893 0.036 Uiso 1 1 calc R U . . .
H9B H 0.867884 1.123395 0.888758 0.036 Uiso 1 1 calc R U . . .
H9C H 0.970370 1.045683 0.893935 0.036 Uiso 1 1 calc R U . . .
C10 C 0.79581(17) 0.38575(16) 0.94690(13) 0.0251(3) Uani 1 1 d . . . . .
H10A H 0.691652 0.307481 0.946754 0.038 Uiso 1 1 calc R U . . .
H10B H 0.859457 0.413800 1.018174 0.038 Uiso 1 1 calc R U . . .
H10C H 0.836805 0.346139 0.887281 0.038 Uiso 1 1 calc R U . . .
C11 C 0.61420(13) 0.41096(13) 0.55225(10) 0.0129(2) Uani 1 1 d . . . . .
H11 H 0.719164 0.450616 0.548424 0.015 Uiso 1 1 calc R U . . .
C12 C 0.49554(14) 0.32644(13) 0.46127(10) 0.0139(2) Uani 1 1 d . . . . .
H12 H 0.503935 0.298049 0.385861 0.017 Uiso 1 1 calc R U . . .
C13 C 0.36286(13) 0.29272(13) 0.50431(9) 0.0122(2) Uani 1 1 d . . . . .
H13 H 0.261774 0.235356 0.464012 0.015 Uiso 1 1 calc R U . . .
C14 C 0.33516(13) 0.23836(12) 0.75900(9) 0.01084(19) Uani 1 1 d . . . . .
C15 C 0.32344(12) 0.35673(12) 0.71176(9) 0.01026(19) Uani 1 1 d . . . . .
C16 C 0.16373(13) 0.31796(13) 0.67294(9) 0.0113(2) Uani 1 1 d . . . . .
C17 C 0.13641(14) 0.43038(13) 0.65281(10) 0.0142(2) Uani 1 1 d . . . . .
H17 H 0.219047 0.529585 0.660589 0.017 Uiso 1 1 calc R U . . .
C18 C -0.01197(14) 0.39702(15) 0.62134(11) 0.0168(2) Uani 1 1 d . . . . .
H18 H -0.030742 0.473247 0.607120 0.020 Uiso 1 1 calc R U . . .
C19 C -0.13340(14) 0.25134(15) 0.61066(11) 0.0184(2) Uani 1 1 d . . . . .
H19 H -0.234969 0.229259 0.591278 0.022 Uiso 1 1 calc R U . . .
C20 C -0.10549(14) 0.13871(14) 0.62840(10) 0.0162(2) Uani 1 1 d . . . . .
H20 H -0.188180 0.039160 0.619454 0.019 Uiso 1 1 calc R U . . .
C21 C 0.04337(13) 0.17083(13) 0.65933(10) 0.0125(2) Uani 1 1 d . . . . .
C22 C 0.07086(13) 0.04852(13) 0.68140(9) 0.0123(2) Uani 1 1 d . . . . .
C23 C 0.21726(13) 0.09148(13) 0.73913(9) 0.0119(2) Uani 1 1 d . . . . .
C24 C 0.24371(14) -0.02534(13) 0.77363(10) 0.0145(2) Uani 1 1 d . . . . .
H24A H 0.150979 -0.095961 0.797418 0.017 Uiso 1 1 calc R U . . .
H24B H 0.327833 0.026726 0.837867 0.017 Uiso 1 1 calc R U . . .
C25 C 0.28319(16) -0.11729(14) 0.68048(11) 0.0198(2) Uani 1 1 d . . . . .
H25A H 0.301086 -0.190288 0.708499 0.024 Uiso 1 1 calc R U . . .
H25B H 0.195294 -0.176521 0.618857 0.024 Uiso 1 1 calc R U . . .
C26 C 0.42377(17) -0.01752(16) 0.63638(12) 0.0240(3) Uani 1 1 d . . . . .
H26A H 0.448056 -0.082203 0.581353 0.036 Uiso 1 1 calc R U . . .
H26B H 0.510099 0.045361 0.697631 0.036 Uiso 1 1 calc R U . . .
H26C H 0.403240 0.048219 0.601897 0.036 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.1015(8) . ?
Ru1 O3 2.0560(8) . ?
Ru1 N2 2.1041(10) . ?
Ru1 C1 2.1812(11) . ?
Ru1 C2 2.1703(11) . ?
Ru1 C3 2.1806(12) . ?
Ru1 C4 2.1810(12) . ?
Ru1 C5 2.1870(12) . ?
Ru1 C6 2.1655(12) . ?
O1 C22 1.2463(14) . ?
O2 C14 1.2966(14) . ?
O3 C15 1.3715(13) . ?
N1 N2 1.3546(13) . ?
N1 C13 1.3456(14) . ?
N1 C15 1.5137(14) . ?
N2 C11 1.3383(14) . ?
C1 C2 1.4333(16) . ?
C1 C6 1.4147(16) . ?
C1 C7 1.5147(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.4065(16) . ?
C3 H3 0.9500 . ?
C3 C4 1.4311(17) . ?
C4 C5 1.4128(17) . ?
C4 C10 1.5049(17) . ?
C5 H5 0.9500 . ?
C5 C6 1.4275(17) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.5269(19) . ?
C7 C9 1.5385(18) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.3990(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.3893(16) . ?
C13 H13 0.9500 . ?
C14 C15 1.5318(15) . ?
C14 C23 1.3761(15) . ?
C15 C16 1.4997(16) . ?
C16 C17 1.3951(16) . ?
C16 C21 1.3966(16) . ?
C17 H17 0.9500 . ?
C17 C18 1.3907(17) . ?
C18 H18 0.9500 . ?
C18 C19 1.3971(18) . ?
C19 H19 0.9500 . ?
C19 C20 1.3903(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.3984(16) . ?
C21 C22 1.5053(16) . ?
C22 C23 1.4365(16) . ?
C23 C24 1.5086(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.5366(18) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.529(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 N2 82.19(4) . . ?
O2 Ru1 C1 160.63(4) . . ?
O2 Ru1 C2 122.24(4) . . ?
O2 Ru1 C3 94.37(4) . . ?
O2 Ru1 C4 90.71(4) . . ?
O2 Ru1 C5 115.39(4) . . ?
O2 Ru1 C6 152.97(4) . . ?
O3 Ru1 O2 77.45(3) . . ?
O3 Ru1 N2 76.58(3) . . ?
O3 Ru1 C1 99.74(4) . . ?
O3 Ru1 C2 94.95(4) . . ?
O3 Ru1 C3 115.44(4) . . ?
O3 Ru1 C4 150.99(4) . . ?
O3 Ru1 C5 166.88(4) . . ?
O3 Ru1 C6 128.62(4) . . ?
N2 Ru1 C1 116.10(4) . . ?
N2 Ru1 C2 152.25(4) . . ?
N2 Ru1 C3 166.61(4) . . ?
N2 Ru1 C4 128.50(4) . . ?
N2 Ru1 C5 101.61(4) . . ?
N2 Ru1 C6 96.13(4) . . ?
C1 Ru1 C5 69.13(4) . . ?
C2 Ru1 C1 38.46(4) . . ?
C2 Ru1 C3 37.72(4) . . ?
C2 Ru1 C4 68.93(5) . . ?
C2 Ru1 C5 80.64(5) . . ?
C3 Ru1 C1 69.26(4) . . ?
C3 Ru1 C4 38.31(5) . . ?
C3 Ru1 C5 68.08(5) . . ?
C4 Ru1 C1 82.69(4) . . ?
C4 Ru1 C5 37.74(5) . . ?
C6 Ru1 C1 37.99(4) . . ?
C6 Ru1 C2 68.32(4) . . ?
C6 Ru1 C3 81.02(4) . . ?
C6 Ru1 C4 69.14(5) . . ?
C6 Ru1 C5 38.29(4) . . ?
C14 O2 Ru1 112.46(7) . . ?
C15 O3 Ru1 104.10(6) . . ?
N2 N1 C15 112.64(9) . . ?
C13 N1 N2 111.70(9) . . ?
C13 N1 C15 135.33(10) . . ?
N1 N2 Ru1 110.48(7) . . ?
C11 N2 Ru1 143.55(8) . . ?
C11 N2 N1 105.95(9) . . ?
C2 C1 Ru1 70.36(6) . . ?
C2 C1 C7 122.52(11) . . ?
C6 C1 Ru1 70.41(6) . . ?
C6 C1 C2 117.47(10) . . ?
C6 C1 C7 120.00(11) . . ?
C7 C1 Ru1 129.97(8) . . ?
Ru1 C2 H2 130.9 . . ?
C1 C2 Ru1 71.18(6) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 Ru1 71.53(7) . . ?
C3 C2 C1 121.58(11) . . ?
C3 C2 H2 119.2 . . ?
Ru1 C3 H3 131.4 . . ?
C2 C3 Ru1 70.75(7) . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.42(11) . . ?
C4 C3 Ru1 70.86(7) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 Ru1 70.83(7) . . ?
C3 C4 C10 119.70(11) . . ?
C5 C4 Ru1 71.36(7) . . ?
C5 C4 C3 118.57(11) . . ?
C5 C4 C10 121.52(12) . . ?
C10 C4 Ru1 124.82(9) . . ?
Ru1 C5 H5 132.4 . . ?
C4 C5 Ru1 70.90(7) . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.52(11) . . ?
C6 C5 Ru1 70.04(7) . . ?
C6 C5 H5 119.7 . . ?
Ru1 C6 H6 130.0 . . ?
C1 C6 Ru1 71.61(7) . . ?
C1 C6 C5 121.36(11) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 Ru1 71.67(7) . . ?
C5 C6 H6 119.3 . . ?
C1 C7 H7 107.7 . . ?
C1 C7 C8 113.49(11) . . ?
C1 C7 C9 109.06(11) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 110.97(11) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 124.9 . . ?
N2 C11 C12 110.16(10) . . ?
C12 C11 H11 124.9 . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.57(10) . . ?
C13 C12 H12 127.2 . . ?
N1 C13 C12 106.59(10) . . ?
N1 C13 H13 126.7 . . ?
C12 C13 H13 126.7 . . ?
O2 C14 C15 112.43(9) . . ?
O2 C14 C23 124.58(10) . . ?
C23 C14 C15 122.88(10) . . ?
O3 C15 N1 106.18(8) . . ?
O3 C15 C14 109.26(9) . . ?
O3 C15 C16 113.80(9) . . ?
N1 C15 C14 102.46(8) . . ?
C16 C15 N1 109.80(9) . . ?
C16 C15 C14 114.43(9) . . ?
C17 C16 C15 119.55(10) . . ?
C17 C16 C21 120.52(11) . . ?
C21 C16 C15 119.92(10) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.90(11) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 119.96(11) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.95(11) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.51(11) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 119.11(11) . . ?
C16 C21 C22 121.16(10) . . ?
C20 C21 C22 119.68(10) . . ?
O1 C22 C21 118.71(11) . . ?
O1 C22 C23 122.46(11) . . ?
C23 C22 C21 118.75(10) . . ?
C14 C23 C22 119.72(10) . . ?
C14 C23 C24 120.01(10) . . ?
C22 C23 C24 120.22(10) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 112.82(10) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 109.0 . . ?
C24 C25 H25B 109.0 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 C24 112.99(10) . . ?
C26 C25 H25A 109.0 . . ?
C26 C25 H25B 109.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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 O2 C14 C15 0.86(11) . . . . ?
Ru1 O2 C14 C23 177.21(9) . . . . ?
Ru1 O3 C15 N1 -57.72(8) . . . . ?
Ru1 O3 C15 C14 52.12(9) . . . . ?
Ru1 O3 C15 C16 -178.61(7) . . . . ?
Ru1 N2 C11 C12 176.95(10) . . . . ?
Ru1 C1 C2 C3 52.96(10) . . . . ?
Ru1 C1 C6 C5 -53.79(10) . . . . ?
Ru1 C1 C7 C8 60.02(15) . . . . ?
Ru1 C1 C7 C9 -175.72(9) . . . . ?
Ru1 C2 C3 C4 52.57(10) . . . . ?
Ru1 C3 C4 C5 54.93(10) . . . . ?
Ru1 C3 C4 C10 -119.84(11) . . . . ?
Ru1 C4 C5 C6 51.43(10) . . . . ?
Ru1 C5 C6 C1 53.76(10) . . . . ?
O1 C22 C23 C14 174.11(11) . . . . ?
O1 C22 C23 C24 -3.31(17) . . . . ?
O2 C14 C15 O3 -36.56(12) . . . . ?
O2 C14 C15 N1 75.74(11) . . . . ?
O2 C14 C15 C16 -165.48(9) . . . . ?
O2 C14 C23 C22 177.42(11) . . . . ?
O2 C14 C23 C24 -5.16(17) . . . . ?
O3 C15 C16 C17 38.44(14) . . . . ?
O3 C15 C16 C21 -140.29(10) . . . . ?
N1 N2 C11 C12 -1.10(12) . . . . ?
N1 C15 C16 C17 -80.40(12) . . . . ?
N1 C15 C16 C21 100.87(11) . . . . ?
N2 N1 C13 C12 -1.51(13) . . . . ?
N2 N1 C15 O3 40.75(11) . . . . ?
N2 N1 C15 C14 -73.82(10) . . . . ?
N2 N1 C15 C16 164.19(9) . . . . ?
N2 C11 C12 C13 0.22(13) . . . . ?
C1 C2 C3 Ru1 -52.81(10) . . . . ?
C1 C2 C3 C4 -0.23(18) . . . . ?
C2 C1 C6 Ru1 54.04(9) . . . . ?
C2 C1 C6 C5 0.25(17) . . . . ?
C2 C1 C7 C8 -30.80(16) . . . . ?
C2 C1 C7 C9 93.46(14) . . . . ?
C2 C3 C4 Ru1 -52.52(10) . . . . ?
C2 C3 C4 C5 2.41(17) . . . . ?
C2 C3 C4 C10 -172.36(12) . . . . ?
C3 C4 C5 Ru1 -54.67(10) . . . . ?
C3 C4 C5 C6 -3.24(18) . . . . ?
C4 C5 C6 Ru1 -51.81(10) . . . . ?
C4 C5 C6 C1 1.95(18) . . . . ?
C6 C1 C2 Ru1 -54.06(9) . . . . ?
C6 C1 C2 C3 -1.10(17) . . . . ?
C6 C1 C7 C8 148.80(12) . . . . ?
C6 C1 C7 C9 -86.94(14) . . . . ?
C7 C1 C2 Ru1 125.54(11) . . . . ?
C7 C1 C2 C3 178.51(11) . . . . ?
C7 C1 C6 Ru1 -125.58(11) . . . . ?
C7 C1 C6 C5 -179.36(11) . . . . ?
C10 C4 C5 Ru1 120.00(12) . . . . ?
C10 C4 C5 C6 171.42(12) . . . . ?
C11 C12 C13 N1 0.76(13) . . . . ?
C13 N1 N2 Ru1 -177.12(7) . . . . ?
C13 N1 N2 C11 1.64(12) . . . . ?
C13 N1 C15 O3 -146.54(12) . . . . ?
C13 N1 C15 C14 98.89(14) . . . . ?
C13 N1 C15 C16 -23.10(16) . . . . ?
C14 C15 C16 C17 165.05(10) . . . . ?
C14 C15 C16 C21 -13.68(15) . . . . ?
C14 C23 C24 C25 -93.54(13) . . . . ?
C15 N1 N2 Ru1 -2.64(10) . . . . ?
C15 N1 N2 C11 176.13(9) . . . . ?
C15 N1 C13 C12 -174.27(11) . . . . ?
C15 C14 C23 C22 -6.60(17) . . . . ?
C15 C14 C23 C24 170.82(10) . . . . ?
C15 C16 C17 C18 -177.27(11) . . . . ?
C15 C16 C21 C20 176.84(11) . . . . ?
C15 C16 C21 C22 -0.89(16) . . . . ?
C16 C17 C18 C19 0.42(18) . . . . ?
C16 C21 C22 O1 -169.96(11) . . . . ?
C16 C21 C22 C23 13.25(16) . . . . ?
C17 C16 C21 C20 -1.88(17) . . . . ?
C17 C16 C21 C22 -179.61(11) . . . . ?
C17 C18 C19 C20 -1.84(19) . . . . ?
C18 C19 C20 C21 1.41(19) . . . . ?
C19 C20 C21 C16 0.45(18) . . . . ?
C19 C20 C21 C22 178.21(11) . . . . ?
C20 C21 C22 O1 12.32(17) . . . . ?
C20 C21 C22 C23 -164.47(11) . . . . ?
C21 C16 C17 C18 1.45(18) . . . . ?
C21 C22 C23 C14 -9.22(16) . . . . ?
C21 C22 C23 C24 173.35(10) . . . . ?
C22 C23 C24 C25 83.88(14) . . . . ?
C23 C14 C15 O3 147.02(11) . . . . ?
C23 C14 C15 N1 -100.68(12) . . . . ?
C23 C14 C15 C16 18.10(15) . . . . ?
C23 C24 C25 C26 57.62(15) . . . . ?

####################################################################### 
# 
# 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_alro149
_database_code_depnum_ccdc_archive 'CCDC 2422949'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-06-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O3 Os'
_chemical_formula_sum            'C27 H30 N2 O3 Os'
_chemical_formula_weight         620.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7513(4)
_cell_length_b                   9.8612(4)
_cell_length_c                   13.5758(6)
_cell_angle_alpha                101.981(3)
_cell_angle_beta                 108.052(3)
_cell_angle_gamma                96.820(3)
_cell_volume                     1190.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    64552
_cell_measurement_temperature    100
_cell_measurement_theta_max      35.59
_cell_measurement_theta_min      3.34
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.552
_exptl_absorpt_coefficient_mu    5.387
_exptl_absorpt_correction_T_max  0.8791
_exptl_absorpt_correction_T_min  0.5419
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             612
_exptl_crystal_size_max          0.125
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0494
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.958
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18197
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_min         3.144
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_details      
;
 4605 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3630
_reflns_number_total             4318
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area LANA 2.8.4 (STOE, 2024)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         2.382
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.192
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4318
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0340
_refine_ls_restrained_S_all      0.997
_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)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0772
_refine_ls_wR_factor_ref         0.0796
_refine_special_details          
;
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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.38402(2) 0.51896(3) 0.66463(2) 0.00963(9) Uani 1 1 d . . . . .
O1 O 1.0698(4) 0.4889(5) 0.8441(4) 0.0218(11) Uani 1 1 d . . . . .
N1 N 0.5394(5) 0.3463(5) 0.7900(4) 0.0103(11) Uani 1 1 d . . . . .
C1 C 0.3114(6) 0.7206(6) 0.6591(5) 0.0100(12) Uani 1 1 d . . . . .
O2 O 0.6048(4) 0.6185(4) 0.7543(3) 0.0150(9) Uani 1 1 d . . . . .
N2 N 0.4234(5) 0.4118(5) 0.7848(4) 0.0123(11) Uani 1 1 d . . . . .
C2 C 0.3329(6) 0.6598(7) 0.5602(5) 0.0141(13) Uani 1 1 d . . . . .
H2 H 0.392355 0.716674 0.534524 0.017 Uiso 1 1 calc R U . . .
O3 O 0.5012(4) 0.3744(4) 0.6200(3) 0.0110(9) Uani 1 1 d . . . . .
C3 C 0.2690(6) 0.5187(7) 0.4999(5) 0.0182(14) Uani 1 1 d . . . . .
H3 H 0.288293 0.481652 0.436244 0.022 Uiso 1 1 calc R U . . .
C4 C 0.1745(6) 0.4309(7) 0.5351(5) 0.0168(14) Uani 1 1 d . . . . .
C5 C 0.1486(6) 0.4907(7) 0.6301(5) 0.0156(14) Uani 1 1 d . . . . .
H5 H 0.085742 0.434518 0.653866 0.019 Uiso 1 1 calc R U . . .
C6 C 0.2140(6) 0.6328(7) 0.6916(5) 0.0151(13) Uani 1 1 d . . . . .
H6 H 0.193000 0.669679 0.754519 0.018 Uiso 1 1 calc R U . . .
C7 C 0.3876(6) 0.8680(7) 0.7221(5) 0.0181(14) Uani 1 1 d . . . . .
H7 H 0.481753 0.888346 0.707996 0.022 Uiso 1 1 calc R U . . .
C8 C 0.2897(7) 0.9705(7) 0.6791(6) 0.0261(16) Uani 1 1 d . . . . .
H8A H 0.268669 0.954251 0.601683 0.039 Uiso 1 1 calc R U . . .
H8B H 0.341282 1.068326 0.715353 0.039 Uiso 1 1 calc R U . . .
H8C H 0.197154 0.953698 0.693004 0.039 Uiso 1 1 calc R U . . .
C9 C 0.4251(8) 0.8910(7) 0.8421(5) 0.0265(16) Uani 1 1 d . . . . .
H9A H 0.334292 0.884927 0.859035 0.040 Uiso 1 1 calc R U . . .
H9B H 0.487563 0.984585 0.879141 0.040 Uiso 1 1 calc R U . . .
H9C H 0.477666 0.818209 0.865595 0.040 Uiso 1 1 calc R U . . .
C10 C 0.1162(7) 0.2782(7) 0.4777(5) 0.0251(16) Uani 1 1 d . . . . .
H10A H 0.095622 0.226283 0.527426 0.038 Uiso 1 1 calc R U . . .
H10B H 0.189447 0.239456 0.450603 0.038 Uiso 1 1 calc R U . . .
H10C H 0.025401 0.268630 0.417570 0.038 Uiso 1 1 calc R U . . .
C11 C 0.3775(6) 0.3898(6) 0.8649(5) 0.0131(13) Uani 1 1 d . . . . .
H11 H 0.296871 0.422752 0.880431 0.016 Uiso 1 1 calc R U . . .
C12 C 0.4669(6) 0.3110(7) 0.9217(5) 0.0164(14) Uani 1 1 d . . . . .
H12 H 0.458845 0.279912 0.981756 0.020 Uiso 1 1 calc R U . . .
C13 C 0.5688(6) 0.2877(6) 0.8725(5) 0.0137(13) Uani 1 1 d . . . . .
H13 H 0.646536 0.238462 0.893577 0.016 Uiso 1 1 calc R U . . .
C14 C 0.6958(6) 0.5301(6) 0.7674(5) 0.0109(13) Uani 1 1 d . . . . .
C15 C 0.6142(6) 0.3780(6) 0.7131(5) 0.0110(13) Uani 1 1 d . . . . .
C16 C 0.7066(6) 0.2714(7) 0.6985(5) 0.0124(13) Uani 1 1 d . . . . .
C17 C 0.6419(6) 0.1329(7) 0.6377(5) 0.0155(14) Uani 1 1 d . . . . .
H17 H 0.537892 0.105599 0.606210 0.019 Uiso 1 1 calc R U . . .
C18 C 0.7295(6) 0.0359(7) 0.6234(5) 0.0196(15) Uani 1 1 d . . . . .
H18 H 0.685698 -0.058814 0.582977 0.024 Uiso 1 1 calc R U . . .
C19 C 0.8819(6) 0.0765(7) 0.6681(5) 0.0190(14) Uani 1 1 d . . . . .
H19 H 0.941978 0.009728 0.657355 0.023 Uiso 1 1 calc R U . . .
C20 C 0.9460(6) 0.2128(7) 0.7277(5) 0.0150(14) Uani 1 1 d . . . . .
H20 H 1.050082 0.239362 0.758531 0.018 Uiso 1 1 calc R U . . .
C21 C 0.8596(6) 0.3126(6) 0.7434(5) 0.0118(13) Uani 1 1 d . . . . .
C22 C 0.9322(6) 0.4629(7) 0.8093(5) 0.0138(13) Uani 1 1 d . . . . .
C23 C 0.8449(6) 0.5693(6) 0.8248(5) 0.0112(13) Uani 1 1 d . . . . .
C24 C 0.9119(6) 0.7214(7) 0.8945(5) 0.0144(13) Uani 1 1 d . . . . .
C25 C 0.8222(7) 0.7615(8) 0.9672(5) 0.0237(16) Uani 1 1 d . . . . .
H25A H 0.718971 0.751320 0.923054 0.036 Uiso 1 1 calc R U . . .
H25B H 0.860945 0.859734 1.009749 0.036 Uiso 1 1 calc R U . . .
H25C H 0.829488 0.699005 1.015349 0.036 Uiso 1 1 calc R U . . .
C26 C 0.9067(7) 0.8216(7) 0.8214(5) 0.0231(16) Uani 1 1 d . . . . .
H26A H 0.948688 0.918730 0.865477 0.035 Uiso 1 1 calc R U . . .
H26B H 0.804392 0.815570 0.777112 0.035 Uiso 1 1 calc R U . . .
H26C H 0.963768 0.794450 0.775037 0.035 Uiso 1 1 calc R U . . .
C27 C 1.0720(6) 0.7427(7) 0.9693(5) 0.0208(15) Uani 1 1 d . . . . .
H27A H 1.080673 0.670310 1.009391 0.031 Uiso 1 1 calc R U . . .
H27B H 1.100627 0.836660 1.019606 0.031 Uiso 1 1 calc R U . . .
H27C H 1.136729 0.734752 0.926590 0.031 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 2.196(6) . ?
Os1 O2 2.112(4) . ?
Os1 N2 2.086(5) . ?
Os1 C2 2.174(6) . ?
Os1 O3 2.041(4) . ?
Os1 C3 2.168(6) . ?
Os1 C4 2.177(6) . ?
Os1 C5 2.166(5) . ?
Os1 C6 2.188(6) . ?
O1 C22 1.251(7) . ?
N1 N2 1.358(6) . ?
N1 C13 1.335(7) . ?
N1 C15 1.507(7) . ?
C1 C2 1.441(8) . ?
C1 C6 1.438(8) . ?
C1 C7 1.493(8) . ?
O2 C14 1.315(7) . ?
N2 C11 1.344(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.414(9) . ?
O3 C15 1.386(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.442(8) . ?
C4 C5 1.414(9) . ?
C4 C10 1.494(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.428(9) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.551(8) . ?
C7 C9 1.515(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.398(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.524(8) . ?
C14 C23 1.382(8) . ?
C15 C16 1.485(8) . ?
C16 C17 1.396(9) . ?
C16 C21 1.397(8) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.392(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.374(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.394(8) . ?
C21 C22 1.519(9) . ?
C22 C23 1.450(8) . ?
C23 C24 1.538(8) . ?
C24 C25 1.534(8) . ?
C24 C26 1.532(8) . ?
C24 C27 1.538(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Os1 C1 93.21(19) . . ?
O2 Os1 C2 98.28(19) . . ?
O2 Os1 C3 125.2(2) . . ?
O2 Os1 C4 163.61(19) . . ?
O2 Os1 C5 153.8(2) . . ?
O2 Os1 C6 116.9(2) . . ?
N2 Os1 C1 130.9(2) . . ?
N2 Os1 O2 80.82(17) . . ?
N2 Os1 C2 169.4(2) . . ?
N2 Os1 C3 148.9(2) . . ?
N2 Os1 C4 113.4(2) . . ?
N2 Os1 C5 95.3(2) . . ?
N2 Os1 C6 102.5(2) . . ?
C2 Os1 C1 38.5(2) . . ?
C2 Os1 C4 69.3(2) . . ?
C2 Os1 C6 68.3(2) . . ?
O3 Os1 C1 149.64(19) . . ?
O3 Os1 O2 76.42(16) . . ?
O3 Os1 N2 76.27(17) . . ?
O3 Os1 C2 113.93(19) . . ?
O3 Os1 C3 92.5(2) . . ?
O3 Os1 C4 98.4(2) . . ?
O3 Os1 C5 128.2(2) . . ?
O3 Os1 C6 166.44(19) . . ?
C3 Os1 C1 70.0(2) . . ?
C3 Os1 C2 38.0(2) . . ?
C3 Os1 C4 38.8(2) . . ?
C3 Os1 C6 81.7(2) . . ?
C4 Os1 C1 83.5(2) . . ?
C4 Os1 C6 69.4(2) . . ?
C5 Os1 C1 69.6(2) . . ?
C5 Os1 C2 80.8(2) . . ?
C5 Os1 C3 68.7(2) . . ?
C5 Os1 C4 38.0(2) . . ?
C5 Os1 C6 38.3(2) . . ?
C6 Os1 C1 38.3(2) . . ?
N2 N1 C15 112.1(4) . . ?
C13 N1 N2 110.5(5) . . ?
C13 N1 C15 136.5(5) . . ?
C2 C1 Os1 69.9(3) . . ?
C2 C1 C7 120.2(5) . . ?
C6 C1 Os1 70.5(3) . . ?
C6 C1 C2 116.5(6) . . ?
C6 C1 C7 123.3(5) . . ?
C7 C1 Os1 130.3(4) . . ?
C14 O2 Os1 113.8(4) . . ?
N1 N2 Os1 111.9(3) . . ?
C11 N2 Os1 141.5(4) . . ?
C11 N2 N1 106.5(5) . . ?
Os1 C2 H2 132.3 . . ?
C1 C2 Os1 71.6(3) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 Os1 70.7(3) . . ?
C3 C2 C1 122.6(6) . . ?
C3 C2 H2 118.7 . . ?
C15 O3 Os1 105.6(3) . . ?
Os1 C3 H3 130.4 . . ?
C2 C3 Os1 71.2(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0(6) . . ?
C4 C3 Os1 71.0(3) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 Os1 70.3(3) . . ?
C3 C4 C10 120.8(6) . . ?
C5 C4 Os1 70.6(3) . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 C10 121.0(6) . . ?
C10 C4 Os1 126.2(4) . . ?
Os1 C5 H5 130.8 . . ?
C4 C5 Os1 71.4(3) . . ?
C4 C5 H5 119.0 . . ?
C4 C5 C6 122.0(6) . . ?
C6 C5 Os1 71.7(3) . . ?
C6 C5 H5 119.0 . . ?
Os1 C6 H6 132.2 . . ?
C1 C6 Os1 71.2(3) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 Os1 70.0(3) . . ?
C5 C6 C1 120.7(6) . . ?
C5 C6 H6 119.6 . . ?
C1 C7 H7 107.9 . . ?
C1 C7 C8 108.1(5) . . ?
C1 C7 C9 113.6(5) . . ?
C8 C7 H7 107.9 . . ?
C9 C7 H7 107.9 . . ?
C9 C7 C8 111.3(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.4 . . ?
N2 C11 C12 109.3(5) . . ?
C12 C11 H11 125.4 . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.6(5) . . ?
C13 C12 H12 127.2 . . ?
N1 C13 C12 108.0(5) . . ?
N1 C13 H13 126.0 . . ?
C12 C13 H13 126.0 . . ?
O2 C14 C15 110.9(5) . . ?
O2 C14 C23 124.7(6) . . ?
C23 C14 C15 124.4(5) . . ?
N1 C15 C14 102.3(5) . . ?
O3 C15 N1 105.3(4) . . ?
O3 C15 C14 109.3(5) . . ?
O3 C15 C16 113.8(5) . . ?
C16 C15 N1 108.6(5) . . ?
C16 C15 C14 116.3(5) . . ?
C17 C16 C15 120.5(5) . . ?
C17 C16 C21 120.3(5) . . ?
C21 C16 C15 119.2(5) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.8(5) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.1(6) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(5) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C22 121.1(5) . . ?
C20 C21 C16 119.0(6) . . ?
C20 C21 C22 119.9(5) . . ?
O1 C22 C21 115.8(5) . . ?
O1 C22 C23 123.2(6) . . ?
C23 C22 C21 121.0(5) . . ?
C14 C23 C22 116.2(5) . . ?
C14 C23 C24 120.4(5) . . ?
C22 C23 C24 123.2(5) . . ?
C25 C24 C23 108.6(5) . . ?
C25 C24 C27 106.2(5) . . ?
C26 C24 C23 109.2(5) . . ?
C26 C24 C25 110.3(5) . . ?
C26 C24 C27 108.0(5) . . ?
C27 C24 C23 114.5(5) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 C1 C2 C3 51.3(5) . . . . ?
Os1 C1 C6 C5 -51.5(5) . . . . ?
Os1 C1 C7 C8 175.9(4) . . . . ?
Os1 C1 C7 C9 -60.0(7) . . . . ?
Os1 O2 C14 C15 -0.1(6) . . . . ?
Os1 O2 C14 C23 -178.6(4) . . . . ?
Os1 N2 C11 C12 -174.8(5) . . . . ?
Os1 C2 C3 C4 53.5(5) . . . . ?
Os1 O3 C15 N1 56.9(5) . . . . ?
Os1 O3 C15 C14 -52.3(5) . . . . ?
Os1 O3 C15 C16 175.8(4) . . . . ?
Os1 C3 C4 C5 53.9(5) . . . . ?
Os1 C3 C4 C10 -121.1(5) . . . . ?
Os1 C4 C5 C6 53.0(5) . . . . ?
Os1 C5 C6 C1 52.0(5) . . . . ?
O1 C22 C23 C14 169.9(5) . . . . ?
O1 C22 C23 C24 -5.9(9) . . . . ?
N1 N2 C11 C12 0.7(7) . . . . ?
N1 C15 C16 C17 73.6(7) . . . . ?
N1 C15 C16 C21 -108.5(6) . . . . ?
C1 C2 C3 Os1 -51.6(5) . . . . ?
C1 C2 C3 C4 1.9(8) . . . . ?
O2 C14 C15 N1 -76.2(5) . . . . ?
O2 C14 C15 O3 35.1(6) . . . . ?
O2 C14 C15 C16 165.6(5) . . . . ?
O2 C14 C23 C22 -165.9(5) . . . . ?
O2 C14 C23 C24 10.0(9) . . . . ?
N2 N1 C13 C12 1.9(7) . . . . ?
N2 N1 C15 O3 -40.4(6) . . . . ?
N2 N1 C15 C14 73.8(5) . . . . ?
N2 N1 C15 C16 -162.7(5) . . . . ?
N2 C11 C12 C13 0.4(7) . . . . ?
C2 C1 C6 Os1 54.3(4) . . . . ?
C2 C1 C6 C5 2.8(8) . . . . ?
C2 C1 C7 C8 87.4(7) . . . . ?
C2 C1 C7 C9 -148.5(6) . . . . ?
C2 C3 C4 Os1 -53.7(5) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C2 C3 C4 C10 -174.8(5) . . . . ?
O3 C15 C16 C17 -43.4(7) . . . . ?
O3 C15 C16 C21 134.5(5) . . . . ?
C3 C4 C5 Os1 -53.7(4) . . . . ?
C3 C4 C5 C6 -0.7(8) . . . . ?
C4 C5 C6 Os1 -52.9(5) . . . . ?
C4 C5 C6 C1 -0.8(9) . . . . ?
C6 C1 C2 Os1 -54.6(4) . . . . ?
C6 C1 C2 C3 -3.3(8) . . . . ?
C6 C1 C7 C8 -92.2(7) . . . . ?
C6 C1 C7 C9 31.9(8) . . . . ?
C7 C1 C2 Os1 125.7(5) . . . . ?
C7 C1 C2 C3 177.0(5) . . . . ?
C7 C1 C6 Os1 -126.1(5) . . . . ?
C7 C1 C6 C5 -177.6(5) . . . . ?
C10 C4 C5 Os1 121.3(5) . . . . ?
C10 C4 C5 C6 174.3(5) . . . . ?
C11 C12 C13 N1 -1.4(7) . . . . ?
C13 N1 N2 Os1 175.4(4) . . . . ?
C13 N1 N2 C11 -1.6(6) . . . . ?
C13 N1 C15 O3 151.6(6) . . . . ?
C13 N1 C15 C14 -94.1(7) . . . . ?
C13 N1 C15 C16 29.3(9) . . . . ?
C14 C15 C16 C17 -171.7(5) . . . . ?
C14 C15 C16 C21 6.1(8) . . . . ?
C14 C23 C24 C25 50.9(7) . . . . ?
C14 C23 C24 C26 -69.4(7) . . . . ?
C14 C23 C24 C27 169.4(5) . . . . ?
C15 N1 N2 Os1 4.2(6) . . . . ?
C15 N1 N2 C11 -172.8(5) . . . . ?
C15 N1 C13 C12 170.0(6) . . . . ?
C15 C14 C23 C22 15.9(8) . . . . ?
C15 C14 C23 C24 -168.2(5) . . . . ?
C15 C16 C17 C18 178.9(6) . . . . ?
C15 C16 C21 C20 -178.8(5) . . . . ?
C15 C16 C21 C22 1.8(8) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C16 C21 C22 O1 -178.8(5) . . . . ?
C16 C21 C22 C23 -1.9(8) . . . . ?
C17 C16 C21 C20 -1.0(9) . . . . ?
C17 C16 C21 C22 179.7(5) . . . . ?
C17 C18 C19 C20 0.8(10) . . . . ?
C18 C19 C20 C21 -0.7(9) . . . . ?
C19 C20 C21 C16 0.7(9) . . . . ?
C19 C20 C21 C22 -179.9(5) . . . . ?
C20 C21 C22 O1 1.8(8) . . . . ?
C20 C21 C22 C23 178.7(5) . . . . ?
C21 C16 C17 C18 1.1(9) . . . . ?
C21 C22 C23 C14 -6.8(8) . . . . ?
C21 C22 C23 C24 177.5(5) . . . . ?
C22 C23 C24 C25 -133.5(6) . . . . ?
C22 C23 C24 C26 106.2(6) . . . . ?
C22 C23 C24 C27 -15.0(8) . . . . ?
C23 C14 C15 N1 102.2(6) . . . . ?
C23 C14 C15 O3 -146.5(5) . . . . ?
C23 C14 C15 C16 -16.0(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_alro147
_database_code_depnum_ccdc_archive 'CCDC 2422948'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-30
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O3 Os'
_chemical_formula_sum            'C27 H30 N2 O3 Os'
_chemical_formula_weight         620.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.1908(5)
_cell_length_b                   17.8342(8)
_cell_length_c                   12.9983(8)
_cell_angle_alpha                90
_cell_angle_beta                 95.158(5)
_cell_angle_gamma                90
_cell_volume                     2352.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    123426
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.53
_cell_measurement_theta_min      1.94
_shelx_estimated_absorpt_T_max   0.811
_shelx_estimated_absorpt_T_min   0.538
_exptl_absorpt_coefficient_mu    5.452
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0454
_diffrn_reflns_av_unetI/netI     0.0426
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            27723
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.959
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.675
_diffrn_reflns_theta_min         1.944
_diffrn_ambient_temperature      100
_diffrn_detector                 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measurement_details      
;
 2604 frames, detector distance = 40 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Axo Mo'
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_source_voltage           60
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3349
_reflns_number_total             4286
_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       
;
X-Area Recipe 2.0.2 (STOE, 2024)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.194.0 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.18.0 (STOE, 2024)
X-Area X-Red 2.3.1.0 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.746
_refine_diff_density_min         -2.471
_refine_diff_density_rms         0.198
_refine_ls_extinction_coef       0.0031(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         4286
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0380
_refine_ls_restrained_S_all      1.011
_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)+(0.0670P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0982
_refine_special_details          
;
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.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C25(H25)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B)
2.c Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C17(H17), C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C26(H26A,H26B,H26C),
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.63407(2) 0.60412(2) 0.37996(2) 0.01678(12) Uani 1 1 d . . . . .
O1 O 0.0437(4) 0.7205(2) 0.2611(3) 0.0220(11) Uani 1 1 d . . . . .
N1 N 0.5264(4) 0.7530(3) 0.3781(4) 0.0174(12) Uani 1 1 d . . . . .
C1 C 0.8320(6) 0.5893(3) 0.4568(6) 0.0206(16) Uani 1 1 d . . . . .
O2 O 0.4690(4) 0.6157(2) 0.2717(4) 0.0204(11) Uani 1 1 d . . . . .
N2 N 0.6402(4) 0.7207(3) 0.3576(4) 0.0164(12) Uani 1 1 d . . . . .
C2 C 0.8369(6) 0.5830(3) 0.3473(5) 0.0191(15) Uani 1 1 d . . . . .
H2 H 0.884582 0.622353 0.310434 0.023 Uiso 1 1 calc R U . . .
O3 O 0.4920(4) 0.6446(2) 0.4684(3) 0.0184(10) Uani 1 1 d . . . . .
C3 C 0.7542(5) 0.5323(3) 0.2886(5) 0.0232(16) Uani 1 1 d . . . . .
H3 H 0.744880 0.537343 0.211721 0.028 Uiso 1 1 calc R U . . .
C4 C 0.6617(6) 0.4861(3) 0.3368(6) 0.0232(16) Uani 1 1 d . . . . .
C5 C 0.6577(6) 0.4907(4) 0.4448(6) 0.0242(16) Uani 1 1 d . . . . .
H5 H 0.581766 0.467368 0.476661 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7405(6) 0.5430(3) 0.5053(5) 0.0213(15) Uani 1 1 d . . . . .
H6 H 0.721955 0.553794 0.578075 0.026 Uiso 1 1 calc R U . . .
C7 C 0.9156(6) 0.6473(4) 0.5164(6) 0.0261(17) Uani 1 1 d . . . . .
H7 H 0.930619 0.689019 0.467489 0.031 Uiso 1 1 calc R U . . .
C8 C 1.0505(6) 0.6122(4) 0.5493(6) 0.0331(19) Uani 1 1 d . . . . .
H8A H 1.089941 0.593834 0.488048 0.050 Uiso 1 1 calc R U . . .
H8B H 1.039358 0.570405 0.596576 0.050 Uiso 1 1 calc R U . . .
H8C H 1.108193 0.650146 0.584128 0.050 Uiso 1 1 calc R U . . .
C9 C 0.8539(6) 0.6811(5) 0.6064(5) 0.040(2) Uani 1 1 d . . . . .
H9A H 0.765414 0.699307 0.583355 0.059 Uiso 1 1 calc R U . . .
H9B H 0.908182 0.722952 0.634387 0.059 Uiso 1 1 calc R U . . .
H9C H 0.847930 0.642950 0.660078 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5651(6) 0.4375(4) 0.2742(6) 0.0362(19) Uani 1 1 d . . . . .
H10A H 0.550091 0.457672 0.204022 0.054 Uiso 1 1 calc R U . . .
H10B H 0.481660 0.436516 0.306252 0.054 Uiso 1 1 calc R U . . .
H10C H 0.600264 0.386464 0.271418 0.054 Uiso 1 1 calc R U . . .
C11 C 0.7196(6) 0.7757(4) 0.3313(5) 0.0196(15) Uani 1 1 d . . . . .
H11 H 0.806838 0.769435 0.312306 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6537(6) 0.8438(4) 0.3362(5) 0.0245(16) Uani 1 1 d . . . . .
H12 H 0.687038 0.892114 0.322228 0.029 Uiso 1 1 calc R U . . .
C13 C 0.5313(6) 0.8272(3) 0.3651(5) 0.0197(15) Uani 1 1 d . . . . .
H13 H 0.462645 0.861955 0.374256 0.024 Uiso 1 1 calc R U . . .
C14 C 0.3791(5) 0.6593(3) 0.3054(5) 0.0147(13) Uani 1 1 d . . . . .
C15 C 0.4235(5) 0.6964(3) 0.4071(5) 0.0148(13) Uani 1 1 d . . . . .
C16 C 0.3189(5) 0.7392(3) 0.4566(5) 0.0144(13) Uani 1 1 d . . . . .
C17 C 0.3462(5) 0.7690(3) 0.5562(5) 0.0179(14) Uani 1 1 d . . . . .
H17 H 0.428624 0.759595 0.594164 0.022 Uiso 1 1 calc R U . . .
C18 C 0.2526(6) 0.8121(4) 0.5985(5) 0.0212(14) Uani 1 1 d . . . . .
H18 H 0.270858 0.832134 0.665937 0.025 Uiso 1 1 calc R U . . .
C19 C 0.1323(6) 0.8265(3) 0.5439(5) 0.0240(16) Uani 1 1 d . . . . .
H19 H 0.069065 0.856969 0.573507 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1041(6) 0.7965(3) 0.4457(5) 0.0187(15) Uani 1 1 d . . . . .
H20 H 0.021608 0.806690 0.408309 0.022 Uiso 1 1 calc R U . . .
C21 C 0.1966(5) 0.7511(3) 0.4016(5) 0.0145(14) Uani 1 1 d . . . . .
C22 C 0.1594(5) 0.7132(3) 0.2998(5) 0.0163(14) Uani 1 1 d . . . . .
C23 C 0.2555(5) 0.6685(3) 0.2530(5) 0.0162(14) Uani 1 1 d . . . . .
C24 C 0.2244(6) 0.6296(4) 0.1513(5) 0.0187(14) Uani 1 1 d . . . . .
H24A H 0.294409 0.641728 0.105874 0.022 Uiso 1 1 calc R U . . .
H24B H 0.140587 0.649958 0.118319 0.022 Uiso 1 1 calc R U . . .
C25 C 0.2124(6) 0.5454(4) 0.1579(5) 0.0234(15) Uani 1 1 d . . . . .
H25 H 0.293389 0.525956 0.198355 0.028 Uiso 1 1 calc R U . . .
C26 C 0.2047(7) 0.5092(4) 0.0497(5) 0.0347(18) Uani 1 1 d . . . . .
H26A H 0.120917 0.522647 0.011142 0.052 Uiso 1 1 calc R U . . .
H26B H 0.210377 0.454510 0.056677 0.052 Uiso 1 1 calc R U . . .
H26C H 0.277880 0.527315 0.012428 0.052 Uiso 1 1 calc R U . . .
C27 C 0.0945(6) 0.5231(4) 0.2146(6) 0.0341(18) Uani 1 1 d . . . . .
H27A H 0.013244 0.538791 0.174308 0.051 Uiso 1 1 calc R U . . .
H27B H 0.100325 0.547658 0.282361 0.051 Uiso 1 1 calc R U . . .
H27C H 0.093823 0.468604 0.223870 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 2.185(6) . ?
Os1 O2 2.104(4) . ?
Os1 N2 2.101(5) . ?
Os1 C2 2.180(6) . ?
Os1 O3 2.059(4) . ?
Os1 C3 2.194(6) . ?
Os1 C4 2.203(6) . ?
Os1 C5 2.196(6) . ?
Os1 C6 2.168(6) . ?
O1 C22 1.246(6) . ?
N1 N2 1.343(6) . ?
N1 C13 1.337(7) . ?
N1 C15 1.526(7) . ?
C1 C2 1.433(9) . ?
C1 C6 1.434(9) . ?
C1 C7 1.508(9) . ?
O2 C14 1.306(7) . ?
N2 C11 1.336(7) . ?
C2 H2 1.0000 . ?
C2 C3 1.413(8) . ?
O3 C15 1.368(7) . ?
C3 H3 1.0000 . ?
C3 C4 1.436(9) . ?
C4 C5 1.411(9) . ?
C4 C10 1.496(9) . ?
C5 H5 1.0000 . ?
C5 C6 1.442(9) . ?
C6 H6 1.0000 . ?
C7 H7 1.0000 . ?
C7 C8 1.535(8) . ?
C7 C9 1.502(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.392(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(8) . ?
C13 H13 0.9500 . ?
C14 C15 1.512(8) . ?
C14 C23 1.386(8) . ?
C15 C16 1.502(8) . ?
C16 C17 1.404(8) . ?
C16 C21 1.397(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.376(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(8) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(9) . ?
C20 H20 0.9500 . ?
C20 C21 1.404(8) . ?
C21 C22 1.503(8) . ?
C22 C23 1.440(8) . ?
C23 C24 1.500(8) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.510(9) . ?
C25 H25 1.0000 . ?
C25 C26 1.544(9) . ?
C25 C27 1.517(9) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 C3 68.9(2) . . ?
C1 Os1 C4 82.4(2) . . ?
C1 Os1 C5 69.4(2) . . ?
O2 Os1 C1 165.3(2) . . ?
O2 Os1 C2 127.0(2) . . ?
O2 Os1 C3 98.5(2) . . ?
O2 Os1 C4 92.10(19) . . ?
O2 Os1 C5 113.6(2) . . ?
O2 Os1 C6 150.2(2) . . ?
N2 Os1 C1 98.3(2) . . ?
N2 Os1 O2 80.91(16) . . ?
N2 Os1 C2 95.9(2) . . ?
N2 Os1 C3 118.6(2) . . ?
N2 Os1 C4 154.7(3) . . ?
N2 Os1 C5 163.9(2) . . ?
N2 Os1 C6 125.6(2) . . ?
C2 Os1 C1 38.3(2) . . ?
C2 Os1 C3 37.7(2) . . ?
C2 Os1 C4 68.9(2) . . ?
C2 Os1 C5 81.0(2) . . ?
O3 Os1 C1 117.0(2) . . ?
O3 Os1 O2 77.21(16) . . ?
O3 Os1 N2 76.19(17) . . ?
O3 Os1 C2 153.6(2) . . ?
O3 Os1 C3 164.1(2) . . ?
O3 Os1 C4 126.2(2) . . ?
O3 Os1 C5 99.6(2) . . ?
O3 Os1 C6 95.0(2) . . ?
C3 Os1 C4 38.1(2) . . ?
C3 Os1 C5 67.8(2) . . ?
C5 Os1 C4 37.4(2) . . ?
C6 Os1 C1 38.5(2) . . ?
C6 Os1 C2 68.9(2) . . ?
C6 Os1 C3 81.2(3) . . ?
C6 Os1 C4 69.1(2) . . ?
C6 Os1 C5 38.6(2) . . ?
N2 N1 C15 113.0(5) . . ?
C13 N1 N2 110.9(5) . . ?
C13 N1 C15 136.1(5) . . ?
C2 C1 Os1 70.6(3) . . ?
C2 C1 C6 118.2(6) . . ?
C2 C1 C7 119.7(6) . . ?
C6 C1 Os1 70.1(3) . . ?
C6 C1 C7 122.0(6) . . ?
C7 C1 Os1 127.4(4) . . ?
C14 O2 Os1 112.2(4) . . ?
N1 N2 Os1 111.0(3) . . ?
C11 N2 Os1 142.1(4) . . ?
C11 N2 N1 106.9(5) . . ?
Os1 C2 H2 118.9 . . ?
C1 C2 Os1 71.0(3) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 Os1 71.7(3) . . ?
C3 C2 C1 121.0(6) . . ?
C3 C2 H2 118.9 . . ?
C15 O3 Os1 105.0(3) . . ?
Os1 C3 H3 118.7 . . ?
C2 C3 Os1 70.6(3) . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 121.0(6) . . ?
C4 C3 Os1 71.3(4) . . ?
C4 C3 H3 118.7 . . ?
C3 C4 Os1 70.6(3) . . ?
C3 C4 C10 121.4(7) . . ?
C5 C4 Os1 71.0(4) . . ?
C5 C4 C3 118.6(6) . . ?
C5 C4 C10 119.9(6) . . ?
C10 C4 Os1 126.8(4) . . ?
Os1 C5 H5 118.7 . . ?
C4 C5 Os1 71.5(4) . . ?
C4 C5 H5 118.7 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 Os1 69.7(3) . . ?
C6 C5 H5 118.7 . . ?
Os1 C6 H6 119.3 . . ?
C1 C6 Os1 71.4(4) . . ?
C1 C6 C5 120.4(6) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 Os1 71.8(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C7 H7 107.2 . . ?
C1 C7 C8 108.3(5) . . ?
C8 C7 H7 107.2 . . ?
C9 C7 C1 114.7(6) . . ?
C9 C7 H7 107.2 . . ?
C9 C7 C8 111.9(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.6 . . ?
N2 C11 C12 108.8(5) . . ?
C12 C11 H11 125.6 . . ?
C11 C12 H12 126.9 . . ?
C13 C12 C11 106.3(6) . . ?
C13 C12 H12 126.9 . . ?
N1 C13 C12 107.1(5) . . ?
N1 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
O2 C14 C15 112.9(5) . . ?
O2 C14 C23 122.6(6) . . ?
C23 C14 C15 124.5(5) . . ?
O3 C15 N1 105.3(4) . . ?
O3 C15 C14 108.1(5) . . ?
O3 C15 C16 116.0(5) . . ?
C14 C15 N1 103.4(5) . . ?
C16 C15 N1 107.5(5) . . ?
C16 C15 C14 115.4(5) . . ?
C17 C16 C15 119.9(5) . . ?
C21 C16 C15 119.5(5) . . ?
C21 C16 C17 120.6(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.5(5) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.9(6) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 119.9(6) . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 119.8 . . ?
C19 C20 C21 120.4(5) . . ?
C21 C20 H20 119.8 . . ?
C16 C21 C20 118.6(5) . . ?
C16 C21 C22 121.7(5) . . ?
C20 C21 C22 119.6(5) . . ?
O1 C22 C21 117.5(5) . . ?
O1 C22 C23 122.8(6) . . ?
C23 C22 C21 119.6(5) . . ?
C14 C23 C22 118.7(5) . . ?
C14 C23 C24 119.3(5) . . ?
C22 C23 C24 122.0(5) . . ?
C23 C24 H24A 108.5 . . ?
C23 C24 H24B 108.5 . . ?
C23 C24 C25 114.9(5) . . ?
H24A C24 H24B 107.5 . . ?
C25 C24 H24A 108.5 . . ?
C25 C24 H24B 108.5 . . ?
C24 C25 H25 107.8 . . ?
C24 C25 C26 111.2(5) . . ?
C24 C25 C27 111.1(5) . . ?
C26 C25 H25 107.8 . . ?
C27 C25 H25 107.8 . . ?
C27 C25 C26 110.9(5) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 C1 C2 C3 -53.6(5) . . . . ?
Os1 C1 C6 C5 54.5(5) . . . . ?
Os1 C1 C7 C8 -176.0(5) . . . . ?
Os1 C1 C7 C9 58.2(8) . . . . ?
Os1 O2 C14 C15 6.5(6) . . . . ?
Os1 O2 C14 C23 -172.4(5) . . . . ?
Os1 N2 C11 C12 -178.0(5) . . . . ?
Os1 C2 C3 C4 -52.5(5) . . . . ?
Os1 O3 C15 N1 -57.0(4) . . . . ?
Os1 O3 C15 C14 53.0(4) . . . . ?
Os1 O3 C15 C16 -175.6(4) . . . . ?
Os1 C3 C4 C5 -54.2(5) . . . . ?
Os1 C3 C4 C10 121.9(6) . . . . ?
Os1 C4 C5 C6 -51.3(5) . . . . ?
Os1 C5 C6 C1 -54.4(5) . . . . ?
O1 C22 C23 C14 -175.3(6) . . . . ?
O1 C22 C23 C24 2.5(9) . . . . ?
N1 N2 C11 C12 0.3(7) . . . . ?
N1 C15 C16 C17 -72.0(7) . . . . ?
N1 C15 C16 C21 105.8(6) . . . . ?
C1 C2 C3 Os1 53.3(5) . . . . ?
C1 C2 C3 C4 0.8(8) . . . . ?
O2 C14 C15 N1 70.6(6) . . . . ?
O2 C14 C15 O3 -40.7(6) . . . . ?
O2 C14 C15 C16 -172.4(5) . . . . ?
O2 C14 C23 C22 175.4(5) . . . . ?
O2 C14 C23 C24 -2.5(9) . . . . ?
N2 N1 C13 C12 -0.8(7) . . . . ?
N2 N1 C15 O3 40.0(6) . . . . ?
N2 N1 C15 C14 -73.4(5) . . . . ?
N2 N1 C15 C16 164.2(5) . . . . ?
N2 C11 C12 C13 -0.8(8) . . . . ?
C2 C1 C6 Os1 -53.5(5) . . . . ?
C2 C1 C6 C5 1.0(8) . . . . ?
C2 C1 C7 C8 -88.5(7) . . . . ?
C2 C1 C7 C9 145.7(6) . . . . ?
C2 C3 C4 Os1 52.2(5) . . . . ?
C2 C3 C4 C5 -1.9(8) . . . . ?
C2 C3 C4 C10 174.2(5) . . . . ?
O3 C15 C16 C17 45.5(7) . . . . ?
O3 C15 C16 C21 -136.8(5) . . . . ?
C3 C4 C5 Os1 54.0(5) . . . . ?
C3 C4 C5 C6 2.7(8) . . . . ?
C4 C5 C6 Os1 52.1(5) . . . . ?
C4 C5 C6 C1 -2.2(9) . . . . ?
C6 C1 C2 Os1 53.3(5) . . . . ?
C6 C1 C2 C3 -0.3(8) . . . . ?
C6 C1 C7 C8 95.6(7) . . . . ?
C6 C1 C7 C9 -30.3(9) . . . . ?
C7 C1 C2 Os1 -122.8(5) . . . . ?
C7 C1 C2 C3 -176.4(5) . . . . ?
C7 C1 C6 Os1 122.4(6) . . . . ?
C7 C1 C6 C5 177.0(5) . . . . ?
C10 C4 C5 Os1 -122.2(5) . . . . ?
C10 C4 C5 C6 -173.5(6) . . . . ?
C11 C12 C13 N1 0.9(7) . . . . ?
C13 N1 N2 Os1 179.2(4) . . . . ?
C13 N1 N2 C11 0.3(6) . . . . ?
C13 N1 C15 O3 -142.3(7) . . . . ?
C13 N1 C15 C14 104.4(7) . . . . ?
C13 N1 C15 C16 -18.1(9) . . . . ?
C14 C15 C16 C17 173.3(5) . . . . ?
C14 C15 C16 C21 -8.9(8) . . . . ?
C14 C23 C24 C25 69.5(7) . . . . ?
C15 N1 N2 Os1 -2.5(5) . . . . ?
C15 N1 N2 C11 178.6(5) . . . . ?
C15 N1 C13 C12 -178.5(6) . . . . ?
C15 C14 C23 C22 -3.2(9) . . . . ?
C15 C14 C23 C24 178.8(5) . . . . ?
C15 C16 C17 C18 176.0(6) . . . . ?
C15 C16 C21 C20 -174.7(5) . . . . ?
C15 C16 C21 C22 8.8(8) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
C16 C21 C22 O1 172.4(5) . . . . ?
C16 C21 C22 C23 -5.4(8) . . . . ?
C17 C16 C21 C20 3.0(9) . . . . ?
C17 C16 C21 C22 -173.5(5) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C19 C20 C21 0.3(9) . . . . ?
C19 C20 C21 C16 -2.3(9) . . . . ?
C19 C20 C21 C22 174.2(6) . . . . ?
C20 C21 C22 O1 -4.0(8) . . . . ?
C20 C21 C22 C23 178.2(6) . . . . ?
C21 C16 C17 C18 -1.7(9) . . . . ?
C21 C22 C23 C14 2.4(8) . . . . ?
C21 C22 C23 C24 -179.7(5) . . . . ?
C22 C23 C24 C25 -108.3(6) . . . . ?
C23 C14 C15 N1 -110.6(6) . . . . ?
C23 C14 C15 O3 138.1(6) . . . . ?
C23 C14 C15 C16 6.4(8) . . . . ?
C23 C24 C25 C26 -170.1(5) . . . . ?
C23 C24 C25 C27 66.0(7) . . . . ?

####################################################################### 
# 
# 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_1b_alro126
_database_code_depnum_ccdc_archive 'CCDC 2422950'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O3 Ru'
_chemical_formula_sum            'C27 H30 N2 O3 Ru'
_chemical_formula_weight         531.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.7903(5)
_cell_length_b                   17.4298(9)
_cell_length_c                   13.5228(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.398(4)
_cell_angle_gamma                90
_cell_volume                     2300.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20092
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.99
_cell_measurement_theta_min      1.91
_shelx_estimated_absorpt_T_max   0.952
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.714
_exptl_absorpt_correction_T_max  0.8590
_exptl_absorpt_correction_T_min  0.7097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         1.910
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      ' 3424 frames, detector distance = 50 mm'
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3900
_reflns_number_total             5282
_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       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction        
'  X-Area Integrate 1.78.3.0 (STOE, 2020)  X-Area LANA 1.83.8.0 (STOE, 2020)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.681
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         5282
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0258
_refine_ls_restrained_S_all      0.961
_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)+(0.0260P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0567
_refine_special_details          
;
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. Uiso/Uaniso restraints and constraints
Uanis(C4) ∼ Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
3.a Ternary CH refined with riding coordinates:
 C7(H7)
3.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C)
;
_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 -0.10384(2) 0.59960(2) 0.64166(2) 0.00713(5) Uani 1 1 d . . . . .
O1 O 0.49223(16) 0.74723(9) 0.73893(11) 0.0134(4) Uani 1 1 d . . . . .
O2 O 0.06831(15) 0.61926(8) 0.74338(10) 0.0093(3) Uani 1 1 d . . . . .
O3 O 0.04459(14) 0.63056(8) 0.55113(10) 0.0079(3) Uani 1 1 d . . . . .
N1 N 0.00613(18) 0.74948(9) 0.61918(12) 0.0067(4) Uani 1 1 d . . . . .
N2 N -0.11380(19) 0.72011(9) 0.64350(13) 0.0087(4) Uani 1 1 d . . . . .
C1 C -0.2914(2) 0.57451(12) 0.55300(16) 0.0105(5) Uani 1 1 d . . . . .
C2 C -0.1931(2) 0.51738(12) 0.53654(16) 0.0113(5) Uani 1 1 d . . . . .
H2 H -0.172566 0.506344 0.470507 0.014 Uiso 1 1 calc R U . . .
C3 C -0.1246(2) 0.47614(12) 0.61579(16) 0.0112(5) Uani 1 1 d . . . . .
H3 H -0.060072 0.437587 0.602086 0.013 Uiso 1 1 calc R U . . .
C4 C -0.1511(2) 0.49175(12) 0.71492(16) 0.0107(5) Uani 1 1 d . U . . .
C5 C -0.2543(2) 0.54698(12) 0.73257(16) 0.0113(5) Uani 1 1 d . . . . .
H5 H -0.278426 0.556005 0.798276 0.014 Uiso 1 1 calc R U . . .
C6 C -0.3200(2) 0.58789(11) 0.65343(16) 0.0115(5) Uani 1 1 d . . . . .
H6 H -0.385684 0.625777 0.667075 0.014 Uiso 1 1 calc R U . . .
C7 C -0.3577(2) 0.62440(13) 0.47090(17) 0.0154(5) Uani 1 1 d . . . . .
H7 H -0.366635 0.677184 0.498639 0.019 Uiso 1 1 calc R U . . .
C8 C -0.5021(2) 0.59575(13) 0.43999(18) 0.0248(6) Uani 1 1 d . . . . .
H8A H -0.496867 0.544922 0.409519 0.037 Uiso 1 1 calc R U . . .
H8B H -0.547211 0.631561 0.392083 0.037 Uiso 1 1 calc R U . . .
H8C H -0.554937 0.592372 0.498531 0.037 Uiso 1 1 calc R U . . .
C9 C -0.2728(2) 0.63096(14) 0.38126(17) 0.0233(6) Uani 1 1 d . . . . .
H9A H -0.270782 0.581195 0.347655 0.035 Uiso 1 1 calc R U . . .
H9B H -0.179104 0.646437 0.403284 0.035 Uiso 1 1 calc R U . . .
H9C H -0.313844 0.669446 0.335258 0.035 Uiso 1 1 calc R U . . .
C10 C -0.0658(2) 0.45531(13) 0.79897(16) 0.0185(6) Uani 1 1 d . . . . .
H10A H 0.028122 0.474962 0.800322 0.028 Uiso 1 1 calc R U . . .
H10B H -0.065077 0.399539 0.789804 0.028 Uiso 1 1 calc R U . . .
H10C H -0.104645 0.467600 0.861727 0.028 Uiso 1 1 calc R U . . .
C11 C -0.1925(2) 0.77938(12) 0.66387(15) 0.0107(5) Uani 1 1 d . . . . .
H11 H -0.283971 0.775807 0.682420 0.013 Uiso 1 1 calc R U . . .
C12 C -0.1207(2) 0.84722(13) 0.65388(16) 0.0152(5) Uani 1 1 d . . . . .
H12 H -0.152491 0.897888 0.664138 0.018 Uiso 1 1 calc R U . . .
C13 C 0.0062(2) 0.82583(12) 0.62601(16) 0.0117(5) Uani 1 1 d . . . . .
H13 H 0.079928 0.859151 0.613933 0.014 Uiso 1 1 calc R U . . .
C14 C 0.1598(2) 0.66223(11) 0.70548(15) 0.0080(5) Uani 1 1 d . . . . .
C15 C 0.1126(2) 0.68888(12) 0.60080(15) 0.0074(5) Uani 1 1 d . . . . .
C16 C 0.2204(2) 0.72789(11) 0.54425(15) 0.0073(5) Uani 1 1 d . . . . .
C17 C 0.1900(2) 0.74726(12) 0.44545(16) 0.0102(5) Uani 1 1 d . . . . .
H17 H 0.105093 0.732308 0.412334 0.012 Uiso 1 1 calc R U . . .
C18 C 0.2842(2) 0.78857(12) 0.39530(16) 0.0121(5) Uani 1 1 d . . . . .
H18 H 0.263197 0.802361 0.327883 0.015 Uiso 1 1 calc R U . . .
C19 C 0.4083(2) 0.80973(12) 0.44283(16) 0.0139(5) Uani 1 1 d . . . . .
H19 H 0.472587 0.838008 0.408293 0.017 Uiso 1 1 calc R U . . .
C20 C 0.4386(2) 0.78950(12) 0.54124(15) 0.0104(5) Uani 1 1 d . . . . .
H20 H 0.524453 0.803525 0.573762 0.012 Uiso 1 1 calc R U . . .
C21 C 0.3439(2) 0.74860(12) 0.59305(15) 0.0084(5) Uani 1 1 d . . . . .
C22 C 0.3788(2) 0.72779(12) 0.70001(16) 0.0088(5) Uani 1 1 d . . . . .
C23 C 0.2818(2) 0.68468(11) 0.75295(15) 0.0072(5) Uani 1 1 d . . . . .
C24 C 0.3211(2) 0.66501(12) 0.85986(15) 0.0097(5) Uani 1 1 d . . . . .
H24A H 0.237220 0.652585 0.893058 0.012 Uiso 1 1 calc R U . . .
H24B H 0.364038 0.710464 0.893359 0.012 Uiso 1 1 calc R U . . .
C25 C 0.4205(2) 0.59720(12) 0.87194(16) 0.0136(5) Uani 1 1 d . . . . .
H25A H 0.494815 0.604845 0.827247 0.016 Uiso 1 1 calc R U . . .
H25B H 0.462604 0.596774 0.940874 0.016 Uiso 1 1 calc R U . . .
C26 C 0.3544(3) 0.52003(13) 0.84969(17) 0.0203(6) Uani 1 1 d . . . . .
H26A H 0.426559 0.481926 0.838446 0.024 Uiso 1 1 calc R U . . .
H26B H 0.293551 0.523910 0.787947 0.024 Uiso 1 1 calc R U . . .
C27 C 0.2706(2) 0.49184(14) 0.93408(19) 0.0266(7) Uani 1 1 d . . . . .
H27A H 0.231629 0.441323 0.917053 0.040 Uiso 1 1 calc R U . . .
H27B H 0.196459 0.528236 0.943581 0.040 Uiso 1 1 calc R U . . .
H27C H 0.330317 0.487964 0.995445 0.040 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.1200(15) . ?
Ru1 O3 2.0431(13) . ?
Ru1 N2 2.1028(16) . ?
Ru1 C1 2.159(2) . ?
Ru1 C2 2.156(2) . ?
Ru1 C3 2.187(2) . ?
Ru1 C4 2.191(2) . ?
Ru1 C5 2.191(2) . ?
Ru1 C6 2.144(2) . ?
O1 C22 1.239(3) . ?
O2 C14 1.302(2) . ?
O3 C15 1.364(2) . ?
N1 N2 1.345(2) . ?
N1 C13 1.334(2) . ?
N1 C15 1.518(2) . ?
N2 C11 1.330(2) . ?
C1 C2 1.414(3) . ?
C1 C6 1.427(3) . ?
C1 C7 1.516(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.416(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.411(3) . ?
C4 C5 1.429(3) . ?
C4 C10 1.499(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.401(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.527(3) . ?
C7 C9 1.526(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.388(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.527(3) . ?
C14 C23 1.370(3) . ?
C15 C16 1.512(3) . ?
C16 C17 1.388(3) . ?
C16 C21 1.380(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.380(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.399(3) . ?
C21 C22 1.505(3) . ?
C22 C23 1.443(3) . ?
C23 C24 1.507(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.531(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.536(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 C1 173.15(7) . . ?
O2 Ru1 C2 142.86(7) . . ?
O2 Ru1 C3 108.80(7) . . ?
O2 Ru1 C4 91.73(7) . . ?
O2 Ru1 C5 103.82(7) . . ?
O2 Ru1 C6 135.02(7) . . ?
O3 Ru1 O2 77.26(5) . . ?
O3 Ru1 N2 77.24(6) . . ?
O3 Ru1 C1 109.53(7) . . ?
O3 Ru1 C2 92.95(7) . . ?
O3 Ru1 C3 103.03(7) . . ?
O3 Ru1 C4 133.00(7) . . ?
O3 Ru1 C5 170.56(7) . . ?
O3 Ru1 C6 145.19(7) . . ?
N2 Ru1 O2 82.31(6) . . ?
N2 Ru1 C1 99.82(8) . . ?
N2 Ru1 C2 130.91(8) . . ?
N2 Ru1 C3 168.76(8) . . ?
N2 Ru1 C4 147.16(7) . . ?
N2 Ru1 C5 112.20(7) . . ?
N2 Ru1 C6 92.71(7) . . ?
C1 Ru1 C3 69.35(8) . . ?
C1 Ru1 C4 82.95(8) . . ?
C1 Ru1 C5 69.34(8) . . ?
C2 Ru1 C1 38.25(8) . . ?
C2 Ru1 C3 38.05(8) . . ?
C2 Ru1 C4 68.82(8) . . ?
C2 Ru1 C5 80.54(8) . . ?
C3 Ru1 C4 37.61(7) . . ?
C3 Ru1 C5 67.65(8) . . ?
C5 Ru1 C4 38.06(8) . . ?
C6 Ru1 C1 38.73(8) . . ?
C6 Ru1 C2 68.47(8) . . ?
C6 Ru1 C3 80.69(8) . . ?
C6 Ru1 C4 68.96(8) . . ?
C6 Ru1 C5 37.69(8) . . ?
C14 O2 Ru1 111.96(13) . . ?
C15 O3 Ru1 104.16(11) . . ?
N2 N1 C15 113.49(16) . . ?
C13 N1 N2 111.04(17) . . ?
C13 N1 C15 135.13(18) . . ?
N1 N2 Ru1 109.59(12) . . ?
C11 N2 Ru1 143.73(15) . . ?
C11 N2 N1 106.60(17) . . ?
C2 C1 Ru1 70.75(13) . . ?
C2 C1 C6 116.8(2) . . ?
C2 C1 C7 123.2(2) . . ?
C6 C1 Ru1 70.05(13) . . ?
C6 C1 C7 119.9(2) . . ?
C7 C1 Ru1 126.05(15) . . ?
Ru1 C2 H2 130.5 . . ?
C1 C2 Ru1 71.00(13) . . ?
C1 C2 H2 119.1 . . ?
C1 C2 C3 121.8(2) . . ?
C3 C2 Ru1 72.16(12) . . ?
C3 C2 H2 119.1 . . ?
Ru1 C3 H3 132.2 . . ?
C2 C3 Ru1 69.79(12) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 Ru1 71.34(12) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 Ru1 71.05(12) . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 C10 120.4(2) . . ?
C5 C4 Ru1 70.96(12) . . ?
C5 C4 C10 121.25(19) . . ?
C10 C4 Ru1 125.58(16) . . ?
Ru1 C5 H5 133.0 . . ?
C4 C5 Ru1 70.98(12) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 Ru1 69.34(12) . . ?
C6 C5 C4 120.30(19) . . ?
C6 C5 H5 119.8 . . ?
Ru1 C6 H6 129.4 . . ?
C1 C6 Ru1 71.23(13) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 Ru1 72.97(13) . . ?
C5 C6 C1 122.1(2) . . ?
C5 C6 H6 118.9 . . ?
C1 C7 H7 107.3 . . ?
C1 C7 C8 110.39(18) . . ?
C1 C7 C9 113.31(19) . . ?
C8 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C9 C7 C8 110.9(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.2 . . ?
N2 C11 C12 109.6(2) . . ?
C12 C11 H11 125.2 . . ?
C11 C12 H12 127.1 . . ?
C13 C12 C11 105.7(2) . . ?
C13 C12 H12 127.1 . . ?
N1 C13 C12 107.04(19) . . ?
N1 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
O2 C14 C15 111.82(19) . . ?
O2 C14 C23 125.5(2) . . ?
C23 C14 C15 122.58(19) . . ?
O3 C15 N1 106.50(17) . . ?
O3 C15 C14 109.35(17) . . ?
O3 C15 C16 114.81(17) . . ?
N1 C15 C14 102.86(15) . . ?
C16 C15 N1 106.56(16) . . ?
C16 C15 C14 115.62(18) . . ?
C17 C16 C15 119.3(2) . . ?
C21 C16 C15 119.72(19) . . ?
C21 C16 C17 120.8(2) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 C16 119.7(2) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.7(2) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.6(2) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 118.9(2) . . ?
C16 C21 C22 121.5(2) . . ?
C20 C21 C22 119.6(2) . . ?
O1 C22 C21 118.2(2) . . ?
O1 C22 C23 122.3(2) . . ?
C23 C22 C21 119.5(2) . . ?
C14 C23 C22 119.99(19) . . ?
C14 C23 C24 122.29(19) . . ?
C22 C23 C24 117.72(19) . . ?
C23 C24 H24A 109.0 . . ?
C23 C24 H24B 109.0 . . ?
C23 C24 C25 113.04(17) . . ?
H24A C24 H24B 107.8 . . ?
C25 C24 H24A 109.0 . . ?
C25 C24 H24B 109.0 . . ?
C24 C25 H25A 108.8 . . ?
C24 C25 H25B 108.8 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.98(19) . . ?
C26 C25 H25A 108.8 . . ?
C26 C25 H25B 108.8 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 C27 112.41(19) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 O2 C14 C15 2.80(19) . . . . ?
Ru1 O2 C14 C23 -179.84(16) . . . . ?
Ru1 O3 C15 N1 -56.53(15) . . . . ?
Ru1 O3 C15 C14 53.96(17) . . . . ?
Ru1 O3 C15 C16 -174.19(14) . . . . ?
Ru1 N2 C11 C12 174.90(19) . . . . ?
Ru1 C1 C2 C3 53.50(19) . . . . ?
Ru1 C1 C6 C5 -54.63(19) . . . . ?
Ru1 C1 C7 C8 -168.69(16) . . . . ?
Ru1 C1 C7 C9 66.3(2) . . . . ?
Ru1 C2 C3 C4 52.07(18) . . . . ?
Ru1 C3 C4 C5 54.88(18) . . . . ?
Ru1 C3 C4 C10 -120.8(2) . . . . ?
Ru1 C4 C5 C6 50.67(18) . . . . ?
Ru1 C5 C6 C1 53.85(19) . . . . ?
O1 C22 C23 C14 -177.7(2) . . . . ?
O1 C22 C23 C24 1.5(3) . . . . ?
O2 C14 C15 O3 -38.8(2) . . . . ?
O2 C14 C15 N1 74.06(19) . . . . ?
O2 C14 C15 C16 -170.24(16) . . . . ?
O2 C14 C23 C22 175.44(19) . . . . ?
O2 C14 C23 C24 -3.7(3) . . . . ?
O3 C15 C16 C17 45.1(3) . . . . ?
O3 C15 C16 C21 -139.5(2) . . . . ?
N1 N2 C11 C12 -1.0(2) . . . . ?
N1 C15 C16 C17 -72.6(2) . . . . ?
N1 C15 C16 C21 102.9(2) . . . . ?
N2 N1 C13 C12 -1.4(3) . . . . ?
N2 N1 C15 O3 39.4(2) . . . . ?
N2 N1 C15 C14 -75.5(2) . . . . ?
N2 N1 C15 C16 162.44(17) . . . . ?
N2 C11 C12 C13 0.1(3) . . . . ?
C1 C2 C3 Ru1 -52.98(19) . . . . ?
C1 C2 C3 C4 -0.9(3) . . . . ?
C2 C1 C6 Ru1 54.84(17) . . . . ?
C2 C1 C6 C5 0.2(3) . . . . ?
C2 C1 C7 C8 102.0(2) . . . . ?
C2 C1 C7 C9 -23.1(3) . . . . ?
C2 C3 C4 Ru1 -51.38(18) . . . . ?
C2 C3 C4 C5 3.5(3) . . . . ?
C2 C3 C4 C10 -172.2(2) . . . . ?
C3 C4 C5 Ru1 -54.92(17) . . . . ?
C3 C4 C5 C6 -4.3(3) . . . . ?
C4 C5 C6 Ru1 -51.40(18) . . . . ?
C4 C5 C6 C1 2.4(3) . . . . ?
C6 C1 C2 Ru1 -54.48(17) . . . . ?
C6 C1 C2 C3 -1.0(3) . . . . ?
C6 C1 C7 C8 -82.6(3) . . . . ?
C6 C1 C7 C9 152.4(2) . . . . ?
C7 C1 C2 Ru1 121.1(2) . . . . ?
C7 C1 C2 C3 174.6(2) . . . . ?
C7 C1 C6 Ru1 -120.9(2) . . . . ?
C7 C1 C6 C5 -175.5(2) . . . . ?
C10 C4 C5 Ru1 120.7(2) . . . . ?
C10 C4 C5 C6 171.4(2) . . . . ?
C11 C12 C13 N1 0.8(2) . . . . ?
C13 N1 N2 Ru1 -175.91(14) . . . . ?
C13 N1 N2 C11 1.5(2) . . . . ?
C13 N1 C15 O3 -148.1(2) . . . . ?
C13 N1 C15 C14 96.9(3) . . . . ?
C13 N1 C15 C16 -25.1(3) . . . . ?
C14 C15 C16 C17 173.87(18) . . . . ?
C14 C15 C16 C21 -10.7(3) . . . . ?
C14 C23 C24 C25 100.7(2) . . . . ?
C15 N1 N2 Ru1 -1.6(2) . . . . ?
C15 N1 N2 C11 175.80(16) . . . . ?
C15 N1 C13 C12 -174.0(2) . . . . ?
C15 C14 C23 C22 -7.5(3) . . . . ?
C15 C14 C23 C24 173.43(18) . . . . ?
C15 C16 C17 C18 174.79(19) . . . . ?
C15 C16 C21 C20 -175.49(18) . . . . ?
C15 C16 C21 C22 4.9(3) . . . . ?
C16 C17 C18 C19 0.7(3) . . . . ?
C16 C21 C22 O1 179.00(19) . . . . ?
C16 C21 C22 C23 0.5(3) . . . . ?
C17 C16 C21 C20 -0.1(3) . . . . ?
C17 C16 C21 C22 -179.74(19) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C16 0.8(3) . . . . ?
C19 C20 C21 C22 -179.58(19) . . . . ?
C20 C21 C22 O1 -0.6(3) . . . . ?
C20 C21 C22 C23 -179.13(19) . . . . ?
C21 C16 C17 C18 -0.6(3) . . . . ?
C21 C22 C23 C14 0.8(3) . . . . ?
C21 C22 C23 C24 179.92(18) . . . . ?
C22 C23 C24 C25 -78.4(2) . . . . ?
C23 C14 C15 O3 143.73(19) . . . . ?
C23 C14 C15 N1 -103.4(2) . . . . ?
C23 C14 C15 C16 12.3(3) . . . . ?
C23 C24 C25 C26 -74.7(2) . . . . ?
C24 C25 C26 C27 -76.3(2) . . . . ?

####################################################################### 
# 
# 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_1d_alro132
_database_code_depnum_ccdc_archive 'CCDC 2448267'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-27
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O3 Ru'
_chemical_formula_sum            'C27 H30 N2 O3 Ru'
_chemical_formula_weight         531.60
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7915(18)
_cell_length_b                   9.8922(18)
_cell_length_c                   13.6713(16)
_cell_angle_alpha                101.738(8)
_cell_angle_beta                 108.241(8)
_cell_angle_gamma                96.812(9)
_cell_volume                     1207.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9675
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.098
_cell_measurement_theta_min      2.269
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.876
_exptl_absorpt_coefficient_mu    0.680
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6881
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1145 before and 0.0442 after correction.
The Ratio of minimum to maximum transmission is 0.9224.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             548
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            54782
_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         28.281
_diffrn_reflns_theta_min         2.144
_diffrn_ambient_temperature      100.00
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5651
_reflns_number_total             5994
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XS  (Sheldrick, 2008)'
_refine_diff_density_max         1.336
_refine_diff_density_min         -0.753
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0222
_refine_ls_R_factor_gt           0.0206
_refine_ls_restrained_S_all      1.061
_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)+(0.0211P)²+0.9580P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0504
_refine_ls_wR_factor_ref         0.0509
_refine_special_details          
;
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:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C25(H25A,H25B,H25C),
 C26(H26A,H26B,H26C), C27(H27A,H27B,H27C)
;
_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 0.38525(2) 0.51952(2) 0.16414(2) 0.01108(4) Uani 1 1 d . . . . .
O1 O 1.06876(11) 0.48881(12) 0.33830(9) 0.0227(2) Uani 1 1 d . . . . .
O2 O 0.60558(11) 0.61959(10) 0.25340(8) 0.0164(2) Uani 1 1 d . . . . .
O3 O 0.50124(10) 0.37373(10) 0.11861(8) 0.01308(18) Uani 1 1 d . . . . .
N1 N 0.53724(12) 0.34720(12) 0.28912(9) 0.0125(2) Uani 1 1 d . . . . .
N2 N 0.42093(12) 0.41136(12) 0.28456(9) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.30985(15) 0.71953(15) 0.15754(11) 0.0158(3) Uani 1 1 d . . . . .
C2 C 0.21407(15) 0.63292(15) 0.18980(11) 0.0152(3) Uani 1 1 d . . . . .
H2 H 0.192803 0.669394 0.252084 0.018 Uiso 1 1 calc R U . . .
C3 C 0.14973(14) 0.49079(15) 0.12844(12) 0.0159(3) Uani 1 1 d . . . . .
H3 H 0.086919 0.434047 0.151399 0.019 Uiso 1 1 calc R U . . .
C4 C 0.17740(15) 0.43266(15) 0.03429(11) 0.0175(3) Uani 1 1 d . . . . .
C5 C 0.27151(16) 0.52185(16) 0.00097(11) 0.0185(3) Uani 1 1 d . . . . .
H5 H 0.290752 0.485858 -0.062272 0.022 Uiso 1 1 calc R U . . .
C6 C 0.33569(16) 0.66171(16) 0.06049(12) 0.0176(3) Uani 1 1 d . . . . .
H6 H 0.396786 0.718745 0.036459 0.021 Uiso 1 1 calc R U . . .
C7 C 0.38525(16) 0.86910(15) 0.22180(12) 0.0194(3) Uani 1 1 d . . . . .
H7 H 0.479326 0.890828 0.208612 0.023 Uiso 1 1 calc R U . . .
C8 C 0.4222(2) 0.89103(18) 0.34196(14) 0.0319(4) Uani 1 1 d . . . . .
H8A H 0.331318 0.882676 0.358112 0.048 Uiso 1 1 calc R U . . .
H8B H 0.482632 0.984938 0.379089 0.048 Uiso 1 1 calc R U . . .
H8C H 0.476306 0.819540 0.365644 0.048 Uiso 1 1 calc R U . . .
C9 C 0.28758(19) 0.97066(17) 0.17933(15) 0.0276(3) Uani 1 1 d . . . . .
H9A H 0.263585 0.952761 0.102090 0.041 Uiso 1 1 calc R U . . .
H9B H 0.340121 1.068067 0.213596 0.041 Uiso 1 1 calc R U . . .
H9C H 0.196961 0.955698 0.195324 0.041 Uiso 1 1 calc R U . . .
C10 C 0.11967(18) 0.27912(17) -0.02407(13) 0.0261(3) Uani 1 1 d . . . . .
H10A H 0.026226 0.269298 -0.081434 0.039 Uiso 1 1 calc R U . . .
H10B H 0.104684 0.225312 0.025759 0.039 Uiso 1 1 calc R U . . .
H10C H 0.190673 0.243169 -0.054371 0.039 Uiso 1 1 calc R U . . .
C11 C 0.37671(15) 0.38877(15) 0.36422(11) 0.0164(3) Uani 1 1 d . . . . .
H11 H 0.296163 0.420685 0.379676 0.020 Uiso 1 1 calc R U . . .
C12 C 0.46773(16) 0.31058(17) 0.42149(12) 0.0199(3) Uani 1 1 d . . . . .
H12 H 0.460737 0.279814 0.481516 0.024 Uiso 1 1 calc R U . . .
C13 C 0.56997(15) 0.28777(15) 0.37189(11) 0.0156(3) Uani 1 1 d . . . . .
H13 H 0.648256 0.239384 0.392431 0.019 Uiso 1 1 calc R U . . .
C14 C 0.69474(14) 0.53160(14) 0.26557(11) 0.0130(2) Uani 1 1 d . . . . .
C15 C 0.61150(14) 0.37808(14) 0.21132(11) 0.0126(2) Uani 1 1 d . . . . .
C16 C 0.70568(15) 0.27144(14) 0.19712(11) 0.0135(2) Uani 1 1 d . . . . .
C17 C 0.63972(16) 0.13244(15) 0.13764(12) 0.0171(3) Uani 1 1 d . . . . .
H17 H 0.535901 0.105470 0.107981 0.021 Uiso 1 1 calc R U . . .
C18 C 0.72668(16) 0.03439(16) 0.12225(13) 0.0202(3) Uani 1 1 d . . . . .
H18 H 0.682754 -0.059694 0.081989 0.024 Uiso 1 1 calc R U . . .
C19 C 0.87982(17) 0.07568(16) 0.16671(13) 0.0210(3) Uani 1 1 d . . . . .
H19 H 0.939732 0.009200 0.156333 0.025 Uiso 1 1 calc R U . . .
C20 C 0.94472(16) 0.21354(16) 0.22600(12) 0.0179(3) Uani 1 1 d . . . . .
H20 H 1.048548 0.240226 0.255869 0.021 Uiso 1 1 calc R U . . .
C21 C 0.85771(15) 0.31353(15) 0.24197(11) 0.0142(3) Uani 1 1 d . . . . .
C22 C 0.93201(15) 0.46309(15) 0.30616(11) 0.0142(3) Uani 1 1 d . . . . .
C23 C 0.84460(15) 0.56826(14) 0.32353(11) 0.0137(2) Uani 1 1 d . . . . .
C24 C 0.91171(15) 0.72042(15) 0.39409(11) 0.0157(3) Uani 1 1 d . . . . .
C25 C 0.82069(18) 0.75999(18) 0.46641(13) 0.0255(3) Uani 1 1 d . . . . .
H25A H 0.718219 0.751653 0.422048 0.038 Uiso 1 1 calc R U . . .
H25B H 0.860144 0.857124 0.509736 0.038 Uiso 1 1 calc R U . . .
H25C H 0.826153 0.696223 0.513184 0.038 Uiso 1 1 calc R U . . .
C26 C 0.90925(19) 0.82384(16) 0.32314(13) 0.0245(3) Uani 1 1 d . . . . .
H26A H 0.970593 0.800631 0.280014 0.037 Uiso 1 1 calc R U . . .
H26B H 0.947291 0.920230 0.368195 0.037 Uiso 1 1 calc R U . . .
H26C H 0.808321 0.816326 0.276176 0.037 Uiso 1 1 calc R U . . .
C27 C 1.07063(16) 0.73951(17) 0.47053(12) 0.0223(3) Uani 1 1 d . . . . .
H27A H 1.076814 0.666940 0.510149 0.033 Uiso 1 1 calc R U . . .
H27B H 1.099479 0.832832 0.520592 0.033 Uiso 1 1 calc R U . . .
H27C H 1.136528 0.730891 0.429405 0.033 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ru1 O2 2.1159(11) . ?
Ru1 O3 2.0551(10) . ?
Ru1 N2 2.1030(12) . ?
Ru1 C1 2.2012(14) . ?
Ru1 C2 2.2010(13) . ?
Ru1 C3 2.1727(14) . ?
Ru1 C4 2.1758(14) . ?
Ru1 C5 2.1653(14) . ?
Ru1 C6 2.1827(14) . ?
O1 C22 1.2474(17) . ?
O2 C14 1.3022(16) . ?
O3 C15 1.3725(16) . ?
N1 N2 1.3589(15) . ?
N1 C13 1.3480(17) . ?
N1 C15 1.5221(17) . ?
N2 C11 1.3397(18) . ?
C1 C2 1.425(2) . ?
C1 C6 1.445(2) . ?
C1 C7 1.520(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.434(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.419(2) . ?
C4 C5 1.438(2) . ?
C4 C10 1.511(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.410(2) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.530(2) . ?
C7 C9 1.542(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.4067(19) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.5461(19) . ?
C14 C23 1.3934(19) . ?
C15 C16 1.5034(18) . ?
C16 C17 1.405(2) . ?
C16 C21 1.3939(19) . ?
C17 H17 0.9500 . ?
C17 C18 1.391(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.403(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.4072(19) . ?
C21 C22 1.518(2) . ?
C22 C23 1.4523(19) . ?
C23 C24 1.5510(19) . ?
C24 C25 1.550(2) . ?
C24 C26 1.544(2) . ?
C24 C27 1.543(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ru1 C1 93.62(5) . . ?
O2 Ru1 C2 116.99(5) . . ?
O2 Ru1 C3 153.92(5) . . ?
O2 Ru1 C4 162.96(5) . . ?
O2 Ru1 C5 124.60(5) . . ?
O2 Ru1 C6 97.57(5) . . ?
O3 Ru1 O2 77.13(4) . . ?
O3 Ru1 N2 77.31(4) . . ?
O3 Ru1 C1 149.97(5) . . ?
O3 Ru1 C2 165.74(5) . . ?
O3 Ru1 C3 127.48(5) . . ?
O3 Ru1 C4 97.64(5) . . ?
O3 Ru1 C5 92.30(5) . . ?
O3 Ru1 C6 113.64(5) . . ?
N2 Ru1 O2 81.92(4) . . ?
N2 Ru1 C1 130.25(5) . . ?
N2 Ru1 C2 101.74(5) . . ?
N2 Ru1 C3 94.46(5) . . ?
N2 Ru1 C4 113.06(5) . . ?
N2 Ru1 C5 149.02(5) . . ?
N2 Ru1 C6 168.73(5) . . ?
C2 Ru1 C1 37.77(5) . . ?
C3 Ru1 C1 69.00(5) . . ?
C3 Ru1 C2 38.27(5) . . ?
C3 Ru1 C4 38.10(5) . . ?
C3 Ru1 C6 81.02(5) . . ?
C4 Ru1 C1 82.85(5) . . ?
C4 Ru1 C2 69.43(5) . . ?
C4 Ru1 C6 69.38(6) . . ?
C5 Ru1 C1 69.31(6) . . ?
C5 Ru1 C2 81.29(5) . . ?
C5 Ru1 C3 68.66(6) . . ?
C5 Ru1 C4 38.69(6) . . ?
C5 Ru1 C6 37.83(6) . . ?
C6 Ru1 C1 38.48(5) . . ?
C6 Ru1 C2 68.37(5) . . ?
C14 O2 Ru1 113.12(9) . . ?
C15 O3 Ru1 104.18(8) . . ?
N2 N1 C15 112.90(10) . . ?
C13 N1 N2 110.99(11) . . ?
C13 N1 C15 135.34(11) . . ?
N1 N2 Ru1 110.12(8) . . ?
C11 N2 Ru1 143.03(10) . . ?
C11 N2 N1 106.67(11) . . ?
C2 C1 Ru1 71.11(8) . . ?
C2 C1 C6 118.26(13) . . ?
C2 C1 C7 122.27(13) . . ?
C6 C1 Ru1 70.07(8) . . ?
C6 C1 C7 119.47(13) . . ?
C7 C1 Ru1 130.12(10) . . ?
Ru1 C2 H2 132.1 . . ?
C1 C2 Ru1 71.12(8) . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.13(13) . . ?
C3 C2 Ru1 69.79(7) . . ?
C3 C2 H2 119.9 . . ?
Ru1 C3 H3 130.7 . . ?
C2 C3 Ru1 71.93(8) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 Ru1 71.07(8) . . ?
C4 C3 C2 121.74(13) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 Ru1 70.83(8) . . ?
C3 C4 C5 117.76(13) . . ?
C3 C4 C10 121.05(14) . . ?
C5 C4 Ru1 70.26(8) . . ?
C5 C4 C10 121.03(14) . . ?
C10 C4 Ru1 126.09(10) . . ?
Ru1 C5 H5 130.5 . . ?
C4 C5 Ru1 71.05(8) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 Ru1 71.75(8) . . ?
C6 C5 C4 121.17(13) . . ?
C6 C5 H5 119.4 . . ?
Ru1 C6 H6 131.5 . . ?
C1 C6 Ru1 71.45(8) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 Ru1 70.42(8) . . ?
C5 C6 C1 120.91(13) . . ?
C5 C6 H6 119.5 . . ?
C1 C7 H7 107.7 . . ?
C1 C7 C8 113.74(13) . . ?
C1 C7 C9 108.46(12) . . ?
C8 C7 H7 107.7 . . ?
C8 C7 C9 111.19(14) . . ?
C9 C7 H7 107.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.2 . . ?
N2 C11 C12 109.62(12) . . ?
C12 C11 H11 125.2 . . ?
C11 C12 H12 127.2 . . ?
C13 C12 C11 105.57(12) . . ?
C13 C12 H12 127.2 . . ?
N1 C13 C12 107.12(12) . . ?
N1 C13 H13 126.4 . . ?
C12 C13 H13 126.4 . . ?
O2 C14 C15 111.11(11) . . ?
O2 C14 C23 125.22(13) . . ?
C23 C14 C15 123.61(12) . . ?
O3 C15 N1 106.44(10) . . ?
O3 C15 C14 109.68(11) . . ?
O3 C15 C16 113.05(11) . . ?
N1 C15 C14 102.08(10) . . ?
C16 C15 N1 109.06(10) . . ?
C16 C15 C14 115.59(11) . . ?
C17 C16 C15 119.77(12) . . ?
C21 C16 C15 119.02(12) . . ?
C21 C16 C17 121.19(12) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 C16 119.90(13) . . ?
C18 C17 H17 120.1 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.40(14) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.49(13) . . ?
C20 C19 H19 119.8 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.54(13) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 118.48(13) . . ?
C16 C21 C22 122.35(12) . . ?
C20 C21 C22 119.17(12) . . ?
O1 C22 C21 116.11(12) . . ?
O1 C22 C23 123.63(13) . . ?
C23 C22 C21 120.20(12) . . ?
C14 C23 C22 116.94(12) . . ?
C14 C23 C24 119.50(12) . . ?
C22 C23 C24 123.31(12) . . ?
C25 C24 C23 108.73(12) . . ?
C26 C24 C23 109.93(12) . . ?
C26 C24 C25 110.03(13) . . ?
C27 C24 C23 114.18(12) . . ?
C27 C24 C25 105.60(12) . . ?
C27 C24 C26 108.26(12) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 O2 C14 C15 -0.56(13) . . . . ?
Ru1 O2 C14 C23 -177.89(11) . . . . ?
Ru1 O3 C15 N1 56.78(10) . . . . ?
Ru1 O3 C15 C14 -52.93(11) . . . . ?
Ru1 O3 C15 C16 176.48(9) . . . . ?
Ru1 N2 C11 C12 -173.27(13) . . . . ?
Ru1 C1 C2 C3 -51.64(11) . . . . ?
Ru1 C1 C6 C5 52.19(12) . . . . ?
Ru1 C1 C7 C8 -59.60(18) . . . . ?
Ru1 C1 C7 C9 176.13(11) . . . . ?
Ru1 C2 C3 C4 -52.91(11) . . . . ?
Ru1 C3 C4 C5 -54.05(11) . . . . ?
Ru1 C3 C4 C10 121.25(13) . . . . ?
Ru1 C4 C5 C6 -53.52(12) . . . . ?
Ru1 C5 C6 C1 -52.66(12) . . . . ?
O1 C22 C23 C14 167.56(14) . . . . ?
O1 C22 C23 C24 -6.6(2) . . . . ?
O2 C14 C15 O3 36.62(15) . . . . ?
O2 C14 C15 N1 -75.96(13) . . . . ?
O2 C14 C15 C16 165.84(11) . . . . ?
O2 C14 C23 C22 -164.72(13) . . . . ?
O2 C14 C23 C24 9.7(2) . . . . ?
O3 C15 C16 C17 -44.96(17) . . . . ?
O3 C15 C16 C21 133.89(13) . . . . ?
N1 N2 C11 C12 0.86(16) . . . . ?
N1 C15 C16 C17 73.23(15) . . . . ?
N1 C15 C16 C21 -107.92(13) . . . . ?
N2 N1 C13 C12 1.84(16) . . . . ?
N2 N1 C15 O3 -40.55(14) . . . . ?
N2 N1 C15 C14 74.43(13) . . . . ?
N2 N1 C15 C16 -162.81(11) . . . . ?
N2 C11 C12 C13 0.23(18) . . . . ?
C1 C2 C3 Ru1 52.25(11) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C2 C1 C6 Ru1 -54.13(11) . . . . ?
C2 C1 C6 C5 -1.94(19) . . . . ?
C2 C1 C7 C8 32.20(19) . . . . ?
C2 C1 C7 C9 -92.07(16) . . . . ?
C2 C3 C4 Ru1 53.30(11) . . . . ?
C2 C3 C4 C5 -0.75(19) . . . . ?
C2 C3 C4 C10 174.54(13) . . . . ?
C3 C4 C5 Ru1 54.33(11) . . . . ?
C3 C4 C5 C6 0.81(19) . . . . ?
C4 C5 C6 Ru1 53.20(12) . . . . ?
C4 C5 C6 C1 0.5(2) . . . . ?
C6 C1 C2 Ru1 53.63(11) . . . . ?
C6 C1 C2 C3 1.98(19) . . . . ?
C6 C1 C7 C8 -147.55(14) . . . . ?
C6 C1 C7 C9 88.19(16) . . . . ?
C7 C1 C2 Ru1 -126.12(13) . . . . ?
C7 C1 C2 C3 -177.76(12) . . . . ?
C7 C1 C6 Ru1 125.62(12) . . . . ?
C7 C1 C6 C5 177.82(12) . . . . ?
C10 C4 C5 Ru1 -120.97(13) . . . . ?
C10 C4 C5 C6 -174.48(13) . . . . ?
C11 C12 C13 N1 -1.24(17) . . . . ?
C13 N1 N2 Ru1 174.55(9) . . . . ?
C13 N1 N2 C11 -1.69(16) . . . . ?
C13 N1 C15 O3 150.74(15) . . . . ?
C13 N1 C15 C14 -94.29(17) . . . . ?
C13 N1 C15 C16 28.5(2) . . . . ?
C14 C15 C16 C17 -172.52(12) . . . . ?
C14 C15 C16 C21 6.33(18) . . . . ?
C14 C23 C24 C25 50.89(17) . . . . ?
C14 C23 C24 C26 -69.62(16) . . . . ?
C14 C23 C24 C27 168.50(13) . . . . ?
C15 N1 N2 Ru1 3.02(13) . . . . ?
C15 N1 N2 C11 -173.22(11) . . . . ?
C15 N1 C13 C12 170.71(14) . . . . ?
C15 C14 C23 C22 18.27(19) . . . . ?
C15 C14 C23 C24 -167.29(12) . . . . ?
C15 C16 C17 C18 178.48(13) . . . . ?
C15 C16 C21 C20 -178.53(12) . . . . ?
C15 C16 C21 C22 0.88(19) . . . . ?
C16 C17 C18 C19 0.1(2) . . . . ?
C16 C21 C22 O1 -177.14(13) . . . . ?
C16 C21 C22 C23 0.5(2) . . . . ?
C17 C16 C21 C20 0.3(2) . . . . ?
C17 C16 C21 C22 179.71(13) . . . . ?
C17 C18 C19 C20 0.1(2) . . . . ?
C18 C19 C20 C21 -0.2(2) . . . . ?
C19 C20 C21 C16 -0.1(2) . . . . ?
C19 C20 C21 C22 -179.48(13) . . . . ?
C20 C21 C22 O1 2.26(19) . . . . ?
C20 C21 C22 C23 179.86(13) . . . . ?
C21 C16 C17 C18 -0.3(2) . . . . ?
C21 C22 C23 C14 -9.85(19) . . . . ?
C21 C22 C23 C24 175.94(12) . . . . ?
C22 C23 C24 C25 -135.04(14) . . . . ?
C22 C23 C24 C26 104.45(15) . . . . ?
C22 C23 C24 C27 -17.43(19) . . . . ?
C23 C14 C15 O3 -146.00(13) . . . . ?
C23 C14 C15 N1 101.43(14) . . . . ?
C23 C14 C15 C16 -16.78(19) . . . . ?

####################################################################### 
# 
# 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_alro423_p-1
_database_code_depnum_ccdc_archive 'CCDC 2469755'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-03 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-07-03
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.07.01 svn.ra095ee60 for OlexSys, GUI svn.r7302)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C29 H34 N2 O3 Os'
_chemical_formula_sum            'C29 H34 N2 O3 Os'
_chemical_formula_weight         648.78
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.4011(16)
_cell_length_b                   15.266(2)
_cell_length_c                   16.009(2)
_cell_angle_alpha                70.693(4)
_cell_angle_beta                 81.979(4)
_cell_angle_gamma                69.726(4)
_cell_volume                     2682.0(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    200.15
_cell_measurement_theta_max      21.822
_cell_measurement_theta_min      2.180
_shelx_estimated_absorpt_T_max   0.646
_shelx_estimated_absorpt_T_min   0.198
_exptl_absorpt_coefficient_mu    4.786
_exptl_absorpt_correction_T_max  0.745211
_exptl_absorpt_correction_T_min  0.547522
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1127 before and 0.0513 after correction.
 The Ratio of minimum to maximum transmission is 0.74.
 
For component 2:
 wR2(int) was 0.1339 before and 0.0650 after correction.
 The Ratio of minimum to maximum transmission is 0.74.

Final HKLF 4 output contains 85859 reflections, Rint = 0.0929
 (22459 with I > 3sig(I), Rint = 0.0533)
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0922
_diffrn_reflns_av_unetI/netI     0.0788
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.957
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            9392
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.342
_diffrn_reflns_theta_min         1.901
_diffrn_ambient_temperature      200.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           0.6
_diffrn_source_power             0.03
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5927
_reflns_number_total             9392
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.935
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         9392
_refine_ls_number_restraints     344
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0462
_refine_ls_restrained_S_all      1.061
_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)+(0.0403P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0855
_refine_ls_wR_factor_ref         0.0954
_refine_special_details          
;
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
 C7B-C1B
 1.5 with sigma of 0.02
 C8B-C7B ∼ C8Y-C7Y ∼ C9Y-C7Y ∼ C9B-C7B
 with sigma of 0.02
 C4B-C10Y ∼ C10B-C4Y
 with sigma of 0.02
 C5B-C4Y ∼ C5B-C4B ∼ C5B-C6B ∼ C5B-C6Y ∼ C6B-C1B ∼ C1Y-C6Y
∼ C2B-C1B ∼ C2Y-C1Y
 ∼ C3Y-C2Y ∼ C2B-C3B ∼ C3Y-C4Y ∼ C4B-C3B
 with sigma of 0.01
3. Rigid bond restraints
 C25B, C27B, C26B, C28B, C29B
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C7Y ∼ C7B ∼ C8B ∼ C8Y ∼ C9B ∼ C9Y ∼ C1Y ∼ C1B ∼
C2B ∼ C2Y ∼ C4B ∼ C4Y ∼ C3B ∼ C3Y ∼ C5B ∼ C6Y ∼
C6B ∼ C10B ∼ C10Y: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02 within 1.7A
C25B ∼ C26B ∼ C27B ∼ C28B ∼ C29B: within 1.7A with sigma of
0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C10B) ∼ Ueq, Uanis(C10Y) ∼ Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Others
 Sof(C1Y)=Sof(C2Y)=Sof(H2Y)=Sof(C3Y)=Sof(H3Y)=Sof(H5BA)=Sof(C4Y)=Sof(C6Y)=
 Sof(H6Y)=Sof(C7Y)=Sof(H7Y)=Sof(C8Y)=Sof(H8YA)=Sof(H8YB)=Sof(H8YC)=Sof(C9Y)=
 Sof(H9YA)=Sof(H9YB)=Sof(H9YC)=Sof(C10Y)=Sof(H10A)=Sof(H10B)=Sof(H10C)=1-FVAR(1)
 Sof(C4B)=Sof(C3B)=Sof(H3B)=Sof(C2B)=Sof(H2B)=Sof(C1B)=Sof(C6B)=Sof(H6B)=
 Sof(H5B)=Sof(C7B)=Sof(H7B)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=Sof(H8BC)=Sof(C9B)=
 Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=Sof(H10F)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C5B(H5BA), C5B(H5B), C6Y(H6Y), C7B(H7B), C7Y(H7Y), C25B(H25B), C7A(H7A),
 C25A(H25A)
6.b Secondary CH2 refined with riding coordinates:
 C24B(H24A,H24B), C26B(H26A,H26B), C28B(H28A,H28B), C24A(H24C,H24D), C26A(H26C,
 H26D), C28A(H28C,H28D)
6.c Me refined as rotating group:
 C8B(H8BA,H8BB,H8BC)
6.d Aromatic/amide H refined with riding coordinates:
 C2Y(H2Y), C3Y(H3Y), C3B(H3B), C2B(H2B), C6B(H6B), C11B(H11B), C12B(H12B),
 C13B(H13B), C17B(H17B), C18B(H18B), C19B(H19B), C20B(H20B), C2A(H2A), C3A(H3A),
  C5A(H5A), C6A(H6A), C11A(H11A), C12A(H12A), C13A(H13A), C17A(H17A),
 C18A(H18A), C19A(H19A), C20A(H20A)
6.e Fitted hexagon refined as free rotating group:
 C4B(C3B,C2B,C1B,C6B,C5B)
6.f Idealised Me refined as rotating group:
 C8Y(H8YA,H8YB,H8YC), C9Y(H9YA,H9YB,H9YC), C9B(H9BA,H9BB,H9BC), C10Y(H10A,H10B,
 H10C), C10B(H10D,H10E,H10F), C27B(H27A,H27B,H27C), C29B(H29A,H29B,H29C),
 C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10G,H10H,H10I), C27A(H27D,H27E,
 H27F), C29A(H29D,H29E,H29F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1A Os 0.52725(2) 0.62110(2) 0.76265(2) 0.04193(11) Uani 1 1 d . . . . .
Os1B Os 0.88704(3) 0.32423(2) 0.67863(2) 0.04812(12) Uani 1 1 d . . . . .
O1B O 0.7784(4) 0.2185(4) 1.0975(3) 0.0494(13) Uani 1 1 d . . . . .
N1B N 0.9012(5) 0.1421(4) 0.8154(4) 0.0417(15) Uani 1 1 d . . . . .
C1Y C 0.8575(10) 0.3383(11) 0.5391(10) 0.056(3) Uani 0.639(14) 1 d D U P A 2
O2B O 0.9079(4) 0.3300(3) 0.8049(3) 0.0523(14) Uani 1 1 d . . . . .
N2B N 0.9622(5) 0.1737(4) 0.7415(4) 0.0446(16) Uani 1 1 d . . . . .
C2Y C 0.7798(12) 0.4165(11) 0.5657(10) 0.067(4) Uani 0.639(14) 1 d D U P A 2
H2Y H 0.699722 0.432063 0.558976 0.080 Uiso 0.639(14) 1 calc R U P A 2
O3B O 0.7531(4) 0.2820(3) 0.7531(3) 0.0442(13) Uani 1 1 d . . . . .
C3Y C 0.8175(11) 0.4723(12) 0.6019(12) 0.071(4) Uani 0.639(14) 1 d D U P A 2
H3Y H 0.763563 0.526544 0.617590 0.085 Uiso 0.639(14) 1 calc R U P A 2
C4B C 0.9616(12) 0.4510(11) 0.6184(13) 0.068(4) Uani 0.361(14) 1 d DG U P A 1
C3B C 0.8423(12) 0.4900(14) 0.6164(18) 0.065(4) Uani 0.361(14) 1 d DG U P A 1
H3B H 0.803495 0.544147 0.638022 0.078 Uiso 0.361(14) 1 calc R U P A 1
C2B C 0.7799(7) 0.4497(16) 0.5827(17) 0.061(5) Uani 0.361(14) 1 d DG U P A 1
H2B H 0.698461 0.476343 0.581364 0.073 Uiso 0.361(14) 1 calc R U P A 1
C1B C 0.8368(12) 0.3705(17) 0.5511(16) 0.057(3) Uani 0.361(14) 1 d DG U P A 1
C6B C 0.9560(12) 0.3315(11) 0.5531(13) 0.055(4) Uani 0.361(14) 1 d DG U P A 1
H6B H 0.994852 0.277305 0.531454 0.066 Uiso 0.361(14) 1 calc R U P A 1
C5B C 1.0184(7) 0.3717(5) 0.5867(5) 0.063(2) Uani 1 1 d DG U . . .
H5BA H 1.100617 0.347702 0.603707 0.076 Uiso 0.639(14) 1 calc R U P A 2
H5B H 1.101518 0.335458 0.599643 0.076 Uiso 0.361(14) 1 calc R U P A 1
C4Y C 0.9350(10) 0.4480(10) 0.6152(11) 0.070(3) Uani 0.639(14) 1 d D U P A 2
C6Y C 0.9747(10) 0.3185(10) 0.5512(9) 0.051(3) Uani 0.639(14) 1 d D U P A 2
H6Y H 1.027978 0.253070 0.548401 0.061 Uiso 0.639(14) 1 calc R U P A 2
C7B C 0.770(2) 0.3221(19) 0.5198(15) 0.074(4) Uani 0.361(14) 1 d D U P A 1
H7B H 0.690083 0.349967 0.541900 0.088 Uiso 0.361(14) 1 calc R U P A 1
C7Y C 0.8120(17) 0.2789(13) 0.5005(9) 0.084(4) Uani 0.639(14) 1 d D U P A 2
H7Y H 0.726399 0.302170 0.508530 0.101 Uiso 0.639(14) 1 calc R U P A 2
C8Y C 0.849(2) 0.1761(14) 0.5453(15) 0.121(7) Uani 0.639(14) 1 d D U P A 2
H8YA H 0.932438 0.148999 0.536632 0.182 Uiso 0.639(14) 1 calc R U P A 2
H8YB H 0.810175 0.143993 0.521326 0.182 Uiso 0.639(14) 1 calc R U P A 2
H8YC H 0.830141 0.164742 0.608680 0.182 Uiso 0.639(14) 1 calc R U P A 2
C8B C 0.791(3) 0.2174(19) 0.554(2) 0.082(7) Uani 0.361(14) 1 d D U P A 1
H8BA H 0.747223 0.198295 0.520851 0.123 Uiso 0.361(14) 1 calc R U P A 1
H8BB H 0.765822 0.200536 0.616964 0.123 Uiso 0.361(14) 1 calc R U P A 1
H8BC H 0.872963 0.182664 0.549131 0.123 Uiso 0.361(14) 1 calc R U P A 1
C9Y C 0.8359(16) 0.3023(12) 0.4048(8) 0.089(5) Uani 0.639(14) 1 d D U P A 2
H9YA H 0.916505 0.267386 0.393514 0.133 Uiso 0.639(14) 1 calc R U P A 2
H9YB H 0.821276 0.373099 0.379054 0.133 Uiso 0.639(14) 1 calc R U P A 2
H9YC H 0.785865 0.282223 0.377794 0.133 Uiso 0.639(14) 1 calc R U P A 2
C9B C 0.760(3) 0.361(3) 0.4245(16) 0.120(8) Uani 0.361(14) 1 d D U P A 1
H9BA H 0.718534 0.431909 0.408123 0.180 Uiso 0.361(14) 1 calc R U P A 1
H9BB H 0.716964 0.328766 0.404712 0.180 Uiso 0.361(14) 1 calc R U P A 1
H9BC H 0.836510 0.349690 0.396131 0.180 Uiso 0.361(14) 1 calc R U P A 1
C10Y C 0.968(2) 0.5083(13) 0.6659(12) 0.100(5) Uani 0.639(14) 1 d . U P A 2
H10A H 0.899219 0.541448 0.695877 0.150 Uiso 0.639(14) 1 calc R U P A 2
H10B H 0.999157 0.557208 0.623391 0.150 Uiso 0.639(14) 1 calc R U P A 2
H10C H 1.025923 0.463506 0.709819 0.150 Uiso 0.639(14) 1 calc R U P A 2
C10B C 1.047(3) 0.473(2) 0.6658(19) 0.077(7) Uani 0.361(14) 1 d . U P A 1
H10D H 1.061981 0.533649 0.628515 0.116 Uiso 0.361(14) 1 calc R U P A 1
H10E H 1.119458 0.418775 0.675587 0.116 Uiso 0.361(14) 1 calc R U P A 1
H10F H 1.013064 0.481787 0.722825 0.116 Uiso 0.361(14) 1 calc R U P A 1
C11B C 1.0554(6) 0.0983(6) 0.7375(5) 0.055(2) Uani 1 1 d . . . . .
H11B H 1.113240 0.099297 0.691861 0.066 Uiso 1 1 calc R U . . .
C12B C 1.0547(7) 0.0170(6) 0.8111(5) 0.061(2) Uani 1 1 d . . . . .
H12B H 1.110685 -0.046364 0.824957 0.073 Uiso 1 1 calc R U . . .
C13B C 0.9554(6) 0.0483(5) 0.8595(4) 0.0417(18) Uani 1 1 d . . . . .
H13B H 0.930397 0.010499 0.913786 0.050 Uiso 1 1 calc R U . . .
C14B C 0.8559(6) 0.2785(5) 0.8681(5) 0.0433(19) Uani 1 1 d . . . . .
C15B C 0.7998(6) 0.2237(5) 0.8341(4) 0.0383(18) Uani 1 1 d . . . . .
C16B C 0.7173(6) 0.1804(5) 0.8983(5) 0.0403(18) Uani 1 1 d . . . . .
C17B C 0.6466(7) 0.1427(6) 0.8708(5) 0.051(2) Uani 1 1 d . . . . .
H17B H 0.652816 0.140500 0.811645 0.062 Uiso 1 1 calc R U . . .
C18B C 0.5674(7) 0.1086(6) 0.9294(6) 0.063(2) Uani 1 1 d . . . . .
H18B H 0.517705 0.084190 0.910078 0.076 Uiso 1 1 calc R U . . .
C19B C 0.5593(7) 0.1093(6) 1.0152(6) 0.062(2) Uani 1 1 d . . . . .
H19B H 0.504876 0.084776 1.055232 0.075 Uiso 1 1 calc R U . . .
C20B C 0.6298(7) 0.1456(5) 1.0434(5) 0.052(2) Uani 1 1 d . . . . .
H20B H 0.624248 0.145563 1.103248 0.063 Uiso 1 1 calc R U . . .
C21B C 0.7104(6) 0.1829(5) 0.9843(5) 0.045(2) Uani 1 1 d . . . . .
C22B C 0.7843(6) 0.2236(5) 1.0166(5) 0.0380(18) Uani 1 1 d . . . . .
C23B C 0.8524(6) 0.2741(5) 0.9556(4) 0.0380(18) Uani 1 1 d . . . . .
C24B C 0.9144(7) 0.3268(6) 0.9859(5) 0.056(2) Uani 1 1 d . . . . .
H24A H 0.863392 0.358180 1.028514 0.067 Uiso 1 1 calc R U . . .
H24B H 0.927990 0.379711 0.934164 0.067 Uiso 1 1 calc R U . . .
C25B C 1.0302(7) 0.2628(7) 1.0298(6) 0.074(2) Uani 1 1 d . U . . .
H25B H 1.016228 0.208035 1.080533 0.089 Uiso 1 1 calc R U . . .
C26B C 1.1150(9) 0.2168(9) 0.9627(8) 0.119(4) Uani 1 1 d . U . . .
H26A H 1.078495 0.179122 0.942633 0.142 Uiso 1 1 calc R U . . .
H26B H 1.123998 0.270976 0.910245 0.142 Uiso 1 1 calc R U . . .
C27B C 1.2246(10) 0.1552(11) 0.9915(11) 0.170(6) Uani 1 1 d . U . . .
H27A H 1.271973 0.137720 0.941446 0.255 Uiso 1 1 calc R U . . .
H27B H 1.218660 0.095564 1.037209 0.255 Uiso 1 1 calc R U . . .
H27C H 1.260196 0.189097 1.016200 0.255 Uiso 1 1 calc R U . . .
C28B C 1.0806(9) 0.3204(8) 1.0668(7) 0.103(3) Uani 1 1 d . U . . .
H28A H 1.097289 0.373570 1.017028 0.124 Uiso 1 1 calc R U . . .
H28B H 1.154563 0.276031 1.094543 0.124 Uiso 1 1 calc R U . . .
C29B C 1.0025(13) 0.3655(10) 1.1353(9) 0.162(6) Uani 1 1 d . U . . .
H29A H 0.936979 0.420240 1.105558 0.243 Uiso 1 1 calc R U . . .
H29B H 1.046142 0.389291 1.164387 0.243 Uiso 1 1 calc R U . . .
H29C H 0.974547 0.315647 1.179706 0.243 Uiso 1 1 calc R U . . .
O1A O 0.8027(4) 0.8631(4) 0.4559(3) 0.0556(14) Uani 1 1 d . . . . .
N1A N 0.4518(5) 0.7891(4) 0.6087(3) 0.0444(16) Uani 1 1 d . . . . .
C1A C 0.4470(7) 0.5062(5) 0.8144(5) 0.052(2) Uani 1 1 d . . . . .
O2A O 0.6451(4) 0.7000(4) 0.7212(3) 0.0505(13) Uani 1 1 d . . . . .
N2A N 0.4144(5) 0.7571(4) 0.6933(3) 0.0397(15) Uani 1 1 d . . . . .
C2A C 0.5688(8) 0.4643(5) 0.8118(5) 0.058(2) Uani 1 1 d . . . . .
H2A H 0.602752 0.416503 0.781839 0.070 Uiso 1 1 calc R U . . .
O3A O 0.5618(4) 0.6273(4) 0.6312(3) 0.0509(13) Uani 1 1 d . . . . .
C3A C 0.6391(7) 0.4912(6) 0.8515(5) 0.061(2) Uani 1 1 d . . . . .
H3A H 0.720097 0.460901 0.849269 0.074 Uiso 1 1 calc R U . . .
C4A C 0.5913(8) 0.5643(6) 0.8962(5) 0.056(2) Uani 1 1 d . . . . .
C5A C 0.4720(8) 0.6032(6) 0.9017(5) 0.056(2) Uani 1 1 d . . . . .
H5A H 0.437873 0.648041 0.934701 0.067 Uiso 1 1 calc R U . . .
C6A C 0.4009(7) 0.5768(5) 0.8590(5) 0.051(2) Uani 1 1 d . . . . .
H6A H 0.320005 0.607712 0.860566 0.061 Uiso 1 1 calc R U . . .
C7A C 0.3705(9) 0.4802(7) 0.7671(6) 0.081(3) Uani 1 1 d . . . . .
H7A H 0.293817 0.532564 0.759296 0.097 Uiso 1 1 calc R U . . .
C8A C 0.4214(13) 0.4705(9) 0.6716(7) 0.148(5) Uani 1 1 d . . . . .
H8AA H 0.488905 0.411522 0.678953 0.222 Uiso 1 1 calc R U . . .
H8AB H 0.443660 0.528319 0.637810 0.222 Uiso 1 1 calc R U . . .
H8AC H 0.362654 0.465671 0.639840 0.222 Uiso 1 1 calc R U . . .
C9A C 0.3541(10) 0.3831(8) 0.8259(7) 0.108(4) Uani 1 1 d . . . . .
H9AA H 0.303225 0.365762 0.796984 0.161 Uiso 1 1 calc R U . . .
H9AB H 0.319681 0.390257 0.883239 0.161 Uiso 1 1 calc R U . . .
H9AC H 0.428850 0.331205 0.835127 0.161 Uiso 1 1 calc R U . . .
C10A C 0.6704(9) 0.6006(7) 0.9301(6) 0.086(3) Uani 1 1 d . . . . .
H10G H 0.728370 0.614750 0.884150 0.129 Uiso 1 1 calc R U . . .
H10H H 0.708589 0.550150 0.982918 0.129 Uiso 1 1 calc R U . . .
H10I H 0.625392 0.660442 0.945301 0.129 Uiso 1 1 calc R U . . .
C11A C 0.3203(6) 0.8278(5) 0.7041(5) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.275071 0.824765 0.757357 0.058 Uiso 1 1 calc R U . . .
C12A C 0.2966(7) 0.9065(6) 0.6277(5) 0.058(2) Uani 1 1 d . . . . .
H12A H 0.234339 0.966132 0.617947 0.069 Uiso 1 1 calc R U . . .
C13A C 0.3844(6) 0.8786(5) 0.5689(5) 0.049(2) Uani 1 1 d . . . . .
H13A H 0.394480 0.917011 0.509936 0.059 Uiso 1 1 calc R U . . .
C14A C 0.6524(6) 0.7378(6) 0.6366(5) 0.048(2) Uani 1 1 d . . . . .
C15A C 0.5663(6) 0.7194(6) 0.5891(5) 0.046(2) Uani 1 1 d . . . . .
C16A C 0.5810(7) 0.7465(6) 0.4886(5) 0.052(2) Uani 1 1 d . . . . .
C17A C 0.5189(8) 0.7231(7) 0.4410(6) 0.072(3) Uani 1 1 d . . . . .
H17A H 0.469295 0.686211 0.470632 0.087 Uiso 1 1 calc R U . . .
C18A C 0.5272(10) 0.7528(8) 0.3489(6) 0.094(3) Uani 1 1 d . . . . .
H18A H 0.481493 0.738683 0.315300 0.113 Uiso 1 1 calc R U . . .
C19A C 0.6028(9) 0.8029(8) 0.3073(5) 0.090(3) Uani 1 1 d . . . . .
H19A H 0.609726 0.822455 0.244458 0.108 Uiso 1 1 calc R U . . .
C20A C 0.6679(7) 0.8250(7) 0.3542(5) 0.073(3) Uani 1 1 d . . . . .
H20A H 0.720180 0.859084 0.324224 0.087 Uiso 1 1 calc R U . . .
C21A C 0.6574(6) 0.7969(6) 0.4484(5) 0.060(2) Uani 1 1 d . . . . .
C22A C 0.7343(7) 0.8194(5) 0.4973(5) 0.049(2) Uani 1 1 d . . . . .
C23A C 0.7264(6) 0.7883(5) 0.5940(5) 0.049(2) Uani 1 1 d . . . . .
C24A C 0.8029(7) 0.8099(6) 0.6451(5) 0.057(2) Uani 1 1 d . . . . .
H24C H 0.882489 0.790768 0.620619 0.068 Uiso 1 1 calc R U . . .
H24D H 0.803388 0.768412 0.707492 0.068 Uiso 1 1 calc R U . . .
C25A C 0.7678(7) 0.9173(6) 0.6434(5) 0.065(2) Uani 1 1 d . . . . .
H25A H 0.776053 0.955520 0.580048 0.077 Uiso 1 1 calc R U . . .
C26A C 0.6426(8) 0.9595(7) 0.6697(6) 0.085(3) Uani 1 1 d . . . . .
H26C H 0.624145 1.031025 0.657208 0.102 Uiso 1 1 calc R U . . .
H26D H 0.594084 0.949669 0.631685 0.102 Uiso 1 1 calc R U . . .
C27A C 0.6103(10) 0.9174(8) 0.7637(6) 0.106(4) Uani 1 1 d . . . . .
H27D H 0.618870 0.848213 0.775338 0.159 Uiso 1 1 calc R U . . .
H27E H 0.530240 0.953317 0.775396 0.159 Uiso 1 1 calc R U . . .
H27F H 0.660637 0.923015 0.802452 0.159 Uiso 1 1 calc R U . . .
C28A C 0.8504(9) 0.9351(9) 0.6942(7) 0.100(4) Uani 1 1 d . . . . .
H28C H 0.820615 1.004252 0.694072 0.120 Uiso 1 1 calc R U . . .
H28D H 0.851364 0.893268 0.756543 0.120 Uiso 1 1 calc R U . . .
C29A C 0.9733(12) 0.9138(11) 0.6564(10) 0.176(7) Uani 1 1 d . . . . .
H29D H 0.972331 0.947355 0.592502 0.263 Uiso 1 1 calc R U . . .
H29E H 1.008955 0.843021 0.667079 0.263 Uiso 1 1 calc R U . . .
H29F H 1.017484 0.937401 0.685169 0.263 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1A C1A 2.185(8) . ?
Os1A O2A 2.109(5) . ?
Os1A N2A 2.097(5) . ?
Os1A C2A 2.151(7) . ?
Os1A O3A 2.066(4) . ?
Os1A C3A 2.159(7) . ?
Os1A C4A 2.174(8) . ?
Os1A C5A 2.192(7) . ?
Os1A C6A 2.159(7) . ?
Os1B C1Y 2.242(14) . ?
Os1B O2B 2.108(5) . ?
Os1B N2B 2.099(6) . ?
Os1B C2Y 2.171(15) . ?
Os1B O3B 2.068(4) . ?
Os1B C3Y 2.114(18) . ?
Os1B C2B 2.16(2) . ?
Os1B C1B 2.04(2) . ?
Os1B C6B 2.055(18) . ?
Os1B C5B 2.188(7) . ?
Os1B C4Y 2.074(16) . ?
Os1B C6Y 2.187(13) . ?
O1B C22B 1.264(8) . ?
N1B N2B 1.354(7) . ?
N1B C13B 1.340(8) . ?
N1B C15B 1.509(8) . ?
C1Y C2Y 1.400(7) . ?
C1Y C6Y 1.406(7) . ?
C1Y C7Y 1.53(2) . ?
O2B C14B 1.303(8) . ?
N2B C11B 1.332(9) . ?
C2Y H2Y 0.9500 . ?
C2Y C3Y 1.400(7) . ?
O3B C15B 1.378(7) . ?
C3Y H3Y 0.9500 . ?
C3Y C4Y 1.402(7) . ?
C4B C3B 1.3900 . ?
C4B C5B 1.3900 . ?
C4B C10B 1.57(3) . ?
C3B H3B 0.9500 . ?
C3B C2B 1.3900 . ?
C2B H2B 0.9500 . ?
C2B C1B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.504(17) . ?
C6B H6B 0.9500 . ?
C6B C5B 1.3900 . ?
C5B H5BA 1.0000 . ?
C5B H5B 1.0000 . ?
C5B C4Y 1.420(7) . ?
C5B C6Y 1.406(7) . ?
C4Y C10Y 1.59(2) . ?
C6Y H6Y 1.0000 . ?
C7B H7B 1.0000 . ?
C7B C8B 1.449(18) . ?
C7B C9B 1.449(18) . ?
C7Y H7Y 1.0000 . ?
C7Y C8Y 1.426(15) . ?
C7Y C9Y 1.466(14) . ?
C8Y H8YA 0.9800 . ?
C8Y H8YB 0.9800 . ?
C8Y H8YC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9Y H9YA 0.9800 . ?
C9Y H9YB 0.9800 . ?
C9Y H9YC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10Y H10A 0.9800 . ?
C10Y H10B 0.9800 . ?
C10Y H10C 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B H11B 0.9500 . ?
C11B C12B 1.403(10) . ?
C12B H12B 0.9500 . ?
C12B C13B 1.384(9) . ?
C13B H13B 0.9500 . ?
C14B C15B 1.514(10) . ?
C14B C23B 1.375(9) . ?
C15B C16B 1.506(9) . ?
C16B C17B 1.385(10) . ?
C16B C21B 1.379(10) . ?
C17B H17B 0.9500 . ?
C17B C18B 1.376(10) . ?
C18B H18B 0.9500 . ?
C18B C19B 1.365(11) . ?
C19B H19B 0.9500 . ?
C19B C20B 1.374(10) . ?
C20B H20B 0.9500 . ?
C20B C21B 1.412(9) . ?
C21B C22B 1.494(10) . ?
C22B C23B 1.410(9) . ?
C23B C24B 1.505(10) . ?
C24B H24A 0.9900 . ?
C24B H24B 0.9900 . ?
C24B C25B 1.538(11) . ?
C25B H25B 1.0000 . ?
C25B C26B 1.558(13) . ?
C25B C28B 1.531(12) . ?
C26B H26A 0.9900 . ?
C26B H26B 0.9900 . ?
C26B C27B 1.396(14) . ?
C27B H27A 0.9800 . ?
C27B H27B 0.9800 . ?
C27B H27C 0.9800 . ?
C28B H28A 0.9900 . ?
C28B H28B 0.9900 . ?
C28B C29B 1.535(15) . ?
C29B H29A 0.9800 . ?
C29B H29B 0.9800 . ?
C29B H29C 0.9800 . ?
O1A C22A 1.244(8) . ?
N1A N2A 1.353(7) . ?
N1A C13A 1.324(8) . ?
N1A C15A 1.515(8) . ?
C1A C2A 1.422(11) . ?
C1A C6A 1.402(10) . ?
C1A C7A 1.513(11) . ?
O2A C14A 1.289(8) . ?
N2A C11A 1.323(8) . ?
C2A H2A 0.9500 . ?
C2A C3A 1.382(11) . ?
O3A C15A 1.362(8) . ?
C3A H3A 0.9500 . ?
C3A C4A 1.435(11) . ?
C4A C5A 1.392(11) . ?
C4A C10A 1.512(11) . ?
C5A H5A 0.9500 . ?
C5A C6A 1.416(10) . ?
C6A H6A 0.9500 . ?
C7A H7A 1.0000 . ?
C7A C8A 1.603(13) . ?
C7A C9A 1.536(11) . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10G 0.9800 . ?
C10A H10H 0.9800 . ?
C10A H10I 0.9800 . ?
C11A H11A 0.9500 . ?
C11A C12A 1.382(9) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.382(9) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.540(10) . ?
C14A C23A 1.366(10) . ?
C15A C16A 1.523(10) . ?
C16A C17A 1.356(11) . ?
C16A C21A 1.382(11) . ?
C17A H17A 0.9500 . ?
C17A C18A 1.392(11) . ?
C18A H18A 0.9500 . ?
C18A C19A 1.375(13) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.363(12) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.425(10) . ?
C21A C22A 1.501(11) . ?
C22A C23A 1.462(10) . ?
C23A C24A 1.514(10) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C24A C25A 1.536(10) . ?
C25A H25A 1.0000 . ?
C25A C26A 1.520(11) . ?
C25A C28A 1.534(12) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C26A C27A 1.486(11) . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C28A C29A 1.525(14) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1A Os1A C5A 68.4(3) . . ?
O2A Os1A C1A 164.7(3) . . ?
O2A Os1A C2A 126.5(3) . . ?
O2A Os1A C3A 97.1(3) . . ?
O2A Os1A C4A 90.1(3) . . ?
O2A Os1A C5A 112.5(3) . . ?
O2A Os1A C6A 149.0(3) . . ?
N2A Os1A C1A 113.5(3) . . ?
N2A Os1A O2A 81.4(2) . . ?
N2A Os1A C2A 148.5(3) . . ?
N2A Os1A C3A 170.7(3) . . ?
N2A Os1A C4A 132.0(3) . . ?
N2A Os1A C5A 104.4(3) . . ?
N2A Os1A C6A 96.0(2) . . ?
C2A Os1A C1A 38.3(3) . . ?
C2A Os1A C3A 37.4(3) . . ?
C2A Os1A C4A 69.0(3) . . ?
C2A Os1A C5A 79.9(3) . . ?
C2A Os1A C6A 67.9(3) . . ?
O3A Os1A C1A 103.3(3) . . ?
O3A Os1A O2A 76.27(19) . . ?
O3A Os1A N2A 75.80(19) . . ?
O3A Os1A C2A 95.3(3) . . ?
O3A Os1A C3A 112.9(3) . . ?
O3A Os1A C4A 147.3(3) . . ?
O3A Os1A C5A 171.2(3) . . ?
O3A Os1A C6A 133.3(3) . . ?
C3A Os1A C1A 68.7(3) . . ?
C3A Os1A C4A 38.7(3) . . ?
C3A Os1A C5A 67.6(3) . . ?
C3A Os1A C6A 80.5(3) . . ?
C4A Os1A C1A 82.3(3) . . ?
C4A Os1A C5A 37.2(3) . . ?
C6A Os1A C1A 37.7(3) . . ?
C6A Os1A C4A 68.7(3) . . ?
C6A Os1A C5A 38.0(3) . . ?
O2B Os1B C1Y 172.9(4) . . ?
O2B Os1B C2Y 136.9(4) . . ?
O2B Os1B C3Y 104.8(5) . . ?
O2B Os1B C2B 121.0(6) . . ?
O2B Os1B C5B 109.3(2) . . ?
O2B Os1B C6Y 143.6(3) . . ?
N2B Os1B C1Y 106.0(4) . . ?
N2B Os1B O2B 81.1(2) . . ?
N2B Os1B C2Y 137.5(4) . . ?
N2B Os1B C3Y 173.7(5) . . ?
N2B Os1B C2B 154.6(6) . . ?
N2B Os1B C5B 106.4(2) . . ?
N2B Os1B C6Y 94.0(4) . . ?
C2Y Os1B C1Y 36.9(3) . . ?
C2Y Os1B C5B 81.3(5) . . ?
C2Y Os1B C6Y 66.5(5) . . ?
O3B Os1B C1Y 105.2(4) . . ?
O3B Os1B O2B 76.83(18) . . ?
O3B Os1B N2B 76.02(19) . . ?
O3B Os1B C2Y 92.9(4) . . ?
O3B Os1B C3Y 107.3(4) . . ?
O3B Os1B C2B 95.8(5) . . ?
O3B Os1B C5B 173.6(2) . . ?
O3B Os1B C4Y 141.2(3) . . ?
O3B Os1B C6Y 137.2(3) . . ?
C3Y Os1B C1Y 68.1(5) . . ?
C3Y Os1B C2Y 38.1(3) . . ?
C3Y Os1B C5B 69.7(5) . . ?
C3Y Os1B C6Y 79.8(5) . . ?
C2B Os1B C5B 79.6(4) . . ?
C1B Os1B O2B 159.4(6) . . ?
C1B Os1B N2B 119.4(6) . . ?
C1B Os1B O3B 104.2(5) . . ?
C1B Os1B C2B 38.6(4) . . ?
C1B Os1B C6B 39.7(4) . . ?
C1B Os1B C5B 69.4(4) . . ?
C6B Os1B O2B 146.5(3) . . ?
C6B Os1B N2B 99.4(5) . . ?
C6B Os1B O3B 136.1(3) . . ?
C6B Os1B C2B 69.7(5) . . ?
C6B Os1B C5B 38.08(16) . . ?
C5B Os1B C1Y 68.5(4) . . ?
C4Y Os1B C1Y 81.8(5) . . ?
C4Y Os1B O2B 92.4(5) . . ?
C4Y Os1B N2B 139.7(4) . . ?
C4Y Os1B C2Y 69.7(5) . . ?
C4Y Os1B C3Y 39.1(3) . . ?
C4Y Os1B C5B 38.8(2) . . ?
C4Y Os1B C6Y 68.3(4) . . ?
C6Y Os1B C1Y 37.0(2) . . ?
C6Y Os1B C5B 37.5(2) . . ?
N2B N1B C15B 112.6(5) . . ?
C13B N1B N2B 110.8(5) . . ?
C13B N1B C15B 135.8(6) . . ?
C2Y C1Y Os1B 68.8(8) . . ?
C2Y C1Y C6Y 116.7(13) . . ?
C2Y C1Y C7Y 119.5(12) . . ?
C6Y C1Y Os1B 69.4(7) . . ?
C6Y C1Y C7Y 123.9(11) . . ?
C7Y C1Y Os1B 132.0(10) . . ?
C14B O2B Os1B 113.1(5) . . ?
N1B N2B Os1B 111.3(4) . . ?
C11B N2B Os1B 141.5(5) . . ?
C11B N2B N1B 107.0(6) . . ?
Os1B C2Y H2Y 130.3 . . ?
C1Y C2Y Os1B 74.3(8) . . ?
C1Y C2Y H2Y 119.3 . . ?
C1Y C2Y C3Y 121.4(14) . . ?
C3Y C2Y Os1B 68.8(9) . . ?
C3Y C2Y H2Y 119.3 . . ?
C15B O3B Os1B 104.4(4) . . ?
Os1B C3Y H3Y 130.5 . . ?
C2Y C3Y Os1B 73.1(9) . . ?
C2Y C3Y H3Y 120.0 . . ?
C2Y C3Y C4Y 119.9(14) . . ?
C4Y C3Y Os1B 68.9(8) . . ?
C4Y C3Y H3Y 120.0 . . ?
C3B C4B Os1B 71.8(5) . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B C10B 128.6(14) . . ?
C5B C4B Os1B 67.7(6) . . ?
C5B C4B C10B 110.8(14) . . ?
C10B C4B Os1B 124.9(15) . . ?
Os1B C3B H3B 133.4 . . ?
C4B C3B Os1B 72.9(4) . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B Os1B 66.8(6) . . ?
C2B C3B C4B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
Os1B C2B H2B 129.3 . . ?
C3B C2B Os1B 76.8(7) . . ?
C3B C2B H2B 120.0 . . ?
C3B C2B C1B 120.0 . . ?
C1B C2B Os1B 66.1(7) . . ?
C1B C2B H2B 120.0 . . ?
C2B C1B Os1B 75.3(7) . . ?
C2B C1B C7B 120.6(16) . . ?
C6B C1B Os1B 70.8(4) . . ?
C6B C1B C2B 120.0 . . ?
C6B C1B C7B 119.3(16) . . ?
C7B C1B Os1B 122.2(16) . . ?
Os1B C6B H6B 126.1 . . ?
C1B C6B Os1B 69.5(5) . . ?
C1B C6B H6B 120.0 . . ?
C1B C6B C5B 120.0 . . ?
C5B C6B Os1B 76.2(6) . . ?
C5B C6B H6B 120.0 . . ?
Os1B C5B H5BA 121.4 . . ?
Os1B C5B H5B 119.4 . . ?
C4B C5B Os1B 76.4(7) . . ?
C4B C5B H5B 119.4 . . ?
C6B C5B Os1B 65.7(7) . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 119.4 . . ?
C4Y C5B Os1B 66.2(8) . . ?
C4Y C5B H5BA 121.4 . . ?
C6Y C5B Os1B 71.2(7) . . ?
C6Y C5B H5BA 121.4 . . ?
C6Y C5B C4Y 115.7(11) . . ?
C3Y C4Y Os1B 72.0(8) . . ?
C3Y C4Y C5B 121.3(13) . . ?
C3Y C4Y C10Y 116.1(11) . . ?
C5B C4Y Os1B 75.0(7) . . ?
C5B C4Y C10Y 122.6(12) . . ?
C10Y C4Y Os1B 123.6(11) . . ?
Os1B C6Y H6Y 116.7 . . ?
C1Y C6Y Os1B 73.6(7) . . ?
C1Y C6Y H6Y 116.7 . . ?
C5B C6Y Os1B 71.3(6) . . ?
C5B C6Y C1Y 124.9(12) . . ?
C5B C6Y H6Y 116.7 . . ?
C1B C7B H7B 102.8 . . ?
C8B C7B C1B 121(2) . . ?
C8B C7B H7B 102.8 . . ?
C8B C7B C9B 114(3) . . ?
C9B C7B C1B 110(2) . . ?
C9B C7B H7B 102.8 . . ?
C1Y C7Y H7Y 106.3 . . ?
C8Y C7Y C1Y 114.1(15) . . ?
C8Y C7Y H7Y 106.3 . . ?
C8Y C7Y C9Y 113.0(17) . . ?
C9Y C7Y C1Y 110.1(13) . . ?
C9Y C7Y H7Y 106.3 . . ?
C7Y C8Y H8YA 109.5 . . ?
C7Y C8Y H8YB 109.5 . . ?
C7Y C8Y H8YC 109.5 . . ?
H8YA C8Y H8YB 109.5 . . ?
H8YA C8Y H8YC 109.5 . . ?
H8YB C8Y H8YC 109.5 . . ?
C7B C8B H8BA 109.5 . . ?
C7B C8B H8BB 109.5 . . ?
C7B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C7Y C9Y H9YA 109.5 . . ?
C7Y C9Y H9YB 109.5 . . ?
C7Y C9Y H9YC 109.5 . . ?
H9YA C9Y H9YB 109.5 . . ?
H9YA C9Y H9YC 109.5 . . ?
H9YB C9Y H9YC 109.5 . . ?
C7B C9B H9BA 109.5 . . ?
C7B C9B H9BB 109.5 . . ?
C7B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C4Y C10Y H10A 109.5 . . ?
C4Y C10Y H10B 109.5 . . ?
C4Y C10Y H10C 109.5 . . ?
H10A C10Y H10B 109.5 . . ?
H10A C10Y H10C 109.5 . . ?
H10B C10Y H10C 109.5 . . ?
C4B C10B H10D 109.5 . . ?
C4B C10B H10E 109.5 . . ?
C4B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
N2B C11B H11B 125.3 . . ?
N2B C11B C12B 109.3(7) . . ?
C12B C11B H11B 125.3 . . ?
C11B C12B H12B 127.2 . . ?
C13B C12B C11B 105.6(7) . . ?
C13B C12B H12B 127.2 . . ?
N1B C13B C12B 107.2(6) . . ?
N1B C13B H13B 126.4 . . ?
C12B C13B H13B 126.4 . . ?
O2B C14B C15B 112.2(6) . . ?
O2B C14B C23B 124.1(7) . . ?
C23B C14B C15B 123.7(6) . . ?
N1B C15B C14B 102.8(5) . . ?
O3B C15B N1B 105.9(5) . . ?
O3B C15B C14B 109.2(6) . . ?
O3B C15B C16B 113.4(6) . . ?
C16B C15B N1B 109.3(5) . . ?
C16B C15B C14B 115.3(6) . . ?
C17B C16B C15B 120.7(6) . . ?
C21B C16B C15B 118.3(7) . . ?
C21B C16B C17B 120.9(7) . . ?
C16B C17B H17B 120.2 . . ?
C18B C17B C16B 119.7(7) . . ?
C18B C17B H17B 120.2 . . ?
C17B C18B H18B 119.6 . . ?
C19B C18B C17B 120.8(8) . . ?
C19B C18B H18B 119.6 . . ?
C18B C19B H19B 120.0 . . ?
C18B C19B C20B 120.0(8) . . ?
C20B C19B H19B 120.0 . . ?
C19B C20B H20B 119.7 . . ?
C19B C20B C21B 120.5(7) . . ?
C21B C20B H20B 119.7 . . ?
C16B C21B C20B 118.1(7) . . ?
C16B C21B C22B 122.6(6) . . ?
C20B C21B C22B 119.2(7) . . ?
O1B C22B C21B 119.4(6) . . ?
O1B C22B C23B 120.8(7) . . ?
C23B C22B C21B 119.6(6) . . ?
C14B C23B C22B 119.0(7) . . ?
C14B C23B C24B 121.2(6) . . ?
C22B C23B C24B 119.7(6) . . ?
C23B C24B H24A 108.4 . . ?
C23B C24B H24B 108.4 . . ?
C23B C24B C25B 115.7(7) . . ?
H24A C24B H24B 107.4 . . ?
C25B C24B H24A 108.4 . . ?
C25B C24B H24B 108.4 . . ?
C24B C25B H25B 107.8 . . ?
C24B C25B C26B 109.7(8) . . ?
C26B C25B H25B 107.8 . . ?
C28B C25B C24B 111.8(8) . . ?
C28B C25B H25B 107.8 . . ?
C28B C25B C26B 111.8(8) . . ?
C25B C26B H26A 107.9 . . ?
C25B C26B H26B 107.9 . . ?
H26A C26B H26B 107.2 . . ?
C27B C26B C25B 117.7(11) . . ?
C27B C26B H26A 107.9 . . ?
C27B C26B H26B 107.9 . . ?
C26B C27B H27A 109.5 . . ?
C26B C27B H27B 109.5 . . ?
C26B C27B H27C 109.5 . . ?
H27A C27B H27B 109.5 . . ?
H27A C27B H27C 109.5 . . ?
H27B C27B H27C 109.5 . . ?
C25B C28B H28A 108.7 . . ?
C25B C28B H28B 108.7 . . ?
C25B C28B C29B 114.4(10) . . ?
H28A C28B H28B 107.6 . . ?
C29B C28B H28A 108.7 . . ?
C29B C28B H28B 108.7 . . ?
C28B C29B H29A 109.5 . . ?
C28B C29B H29B 109.5 . . ?
C28B C29B H29C 109.5 . . ?
H29A C29B H29B 109.5 . . ?
H29A C29B H29C 109.5 . . ?
H29B C29B H29C 109.5 . . ?
N2A N1A C15A 112.1(5) . . ?
C13A N1A N2A 110.3(5) . . ?
C13A N1A C15A 137.0(6) . . ?
C2A C1A Os1A 69.6(4) . . ?
C2A C1A C7A 121.8(8) . . ?
C6A C1A Os1A 70.2(4) . . ?
C6A C1A C2A 116.9(8) . . ?
C6A C1A C7A 121.2(8) . . ?
C7A C1A Os1A 128.4(5) . . ?
C14A O2A Os1A 114.0(5) . . ?
N1A N2A Os1A 111.7(4) . . ?
C11A N2A Os1A 142.0(5) . . ?
C11A N2A N1A 106.1(5) . . ?
Os1A C2A H2A 129.8 . . ?
C1A C2A Os1A 72.2(4) . . ?
C1A C2A H2A 119.0 . . ?
C3A C2A Os1A 71.6(4) . . ?
C3A C2A C1A 121.9(7) . . ?
C3A C2A H2A 119.0 . . ?
C15A O3A Os1A 105.0(4) . . ?
Os1A C3A H3A 131.0 . . ?
C2A C3A Os1A 71.0(4) . . ?
C2A C3A H3A 119.6 . . ?
C2A C3A C4A 120.8(8) . . ?
C4A C3A Os1A 71.2(4) . . ?
C4A C3A H3A 119.6 . . ?
C3A C4A Os1A 70.1(4) . . ?
C3A C4A C10A 119.7(8) . . ?
C5A C4A Os1A 72.1(5) . . ?
C5A C4A C3A 117.6(8) . . ?
C5A C4A C10A 122.5(8) . . ?
C10A C4A Os1A 125.4(5) . . ?
Os1A C5A H5A 133.4 . . ?
C4A C5A Os1A 70.7(4) . . ?
C4A C5A H5A 119.5 . . ?
C4A C5A C6A 121.0(7) . . ?
C6A C5A Os1A 69.8(4) . . ?
C6A C5A H5A 119.5 . . ?
Os1A C6A H6A 128.8 . . ?
C1A C6A Os1A 72.2(4) . . ?
C1A C6A C5A 121.6(7) . . ?
C1A C6A H6A 119.2 . . ?
C5A C6A Os1A 72.3(4) . . ?
C5A C6A H6A 119.2 . . ?
C1A C7A H7A 108.5 . . ?
C1A C7A C8A 113.1(9) . . ?
C1A C7A C9A 108.3(8) . . ?
C8A C7A H7A 108.5 . . ?
C9A C7A H7A 108.5 . . ?
C9A C7A C8A 109.7(8) . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7A C9A H9AA 109.5 . . ?
C7A C9A H9AB 109.5 . . ?
C7A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C4A C10A H10G 109.5 . . ?
C4A C10A H10H 109.5 . . ?
C4A C10A H10I 109.5 . . ?
H10G C10A H10H 109.5 . . ?
H10G C10A H10I 109.5 . . ?
H10H C10A H10I 109.5 . . ?
N2A C11A H11A 124.5 . . ?
N2A C11A C12A 111.0(6) . . ?
C12A C11A H11A 124.5 . . ?
C11A C12A H12A 127.9 . . ?
C11A C12A C13A 104.2(6) . . ?
C13A C12A H12A 127.9 . . ?
N1A C13A C12A 108.3(6) . . ?
N1A C13A H13A 125.8 . . ?
C12A C13A H13A 125.8 . . ?
O2A C14A C15A 111.3(6) . . ?
O2A C14A C23A 124.6(7) . . ?
C23A C14A C15A 124.0(7) . . ?
N1A C15A C14A 103.1(6) . . ?
N1A C15A C16A 106.5(6) . . ?
O3A C15A N1A 106.3(5) . . ?
O3A C15A C14A 108.5(6) . . ?
O3A C15A C16A 115.8(6) . . ?
C16A C15A C14A 115.4(7) . . ?
C17A C16A C15A 120.4(8) . . ?
C17A C16A C21A 121.7(8) . . ?
C21A C16A C15A 117.9(8) . . ?
C16A C17A H17A 119.8 . . ?
C16A C17A C18A 120.5(9) . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A H18A 120.6 . . ?
C19A C18A C17A 118.9(9) . . ?
C19A C18A H18A 120.6 . . ?
C18A C19A H19A 119.3 . . ?
C20A C19A C18A 121.4(8) . . ?
C20A C19A H19A 119.3 . . ?
C19A C20A H20A 120.1 . . ?
C19A C20A C21A 119.8(9) . . ?
C21A C20A H20A 120.1 . . ?
C16A C21A C20A 117.7(8) . . ?
C16A C21A C22A 124.4(7) . . ?
C20A C21A C22A 117.8(8) . . ?
O1A C22A C21A 120.3(7) . . ?
O1A C22A C23A 121.5(8) . . ?
C23A C22A C21A 118.2(7) . . ?
C14A C23A C22A 119.4(8) . . ?
C14A C23A C24A 121.3(7) . . ?
C22A C23A C24A 119.3(7) . . ?
C23A C24A H24C 108.5 . . ?
C23A C24A H24D 108.5 . . ?
C23A C24A C25A 115.0(7) . . ?
H24C C24A H24D 107.5 . . ?
C25A C24A H24C 108.5 . . ?
C25A C24A H24D 108.5 . . ?
C24A C25A H25A 105.7 . . ?
C26A C25A C24A 113.8(7) . . ?
C26A C25A H25A 105.7 . . ?
C26A C25A C28A 112.6(8) . . ?
C28A C25A C24A 112.5(8) . . ?
C28A C25A H25A 105.7 . . ?
C25A C26A H26C 108.4 . . ?
C25A C26A H26D 108.4 . . ?
H26C C26A H26D 107.4 . . ?
C27A C26A C25A 115.7(8) . . ?
C27A C26A H26C 108.4 . . ?
C27A C26A H26D 108.4 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27E 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C25A C28A H28C 108.7 . . ?
C25A C28A H28D 108.7 . . ?
H28C C28A H28D 107.6 . . ?
C29A C28A C25A 114.0(9) . . ?
C29A C28A H28C 108.7 . . ?
C29A C28A H28D 108.7 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?

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 C1A C2A C3A 53.8(7) . . . . ?
Os1A C1A C6A C5A -55.0(6) . . . . ?
Os1A C1A C7A C8A 48.0(11) . . . . ?
Os1A C1A C7A C9A 169.9(7) . . . . ?
Os1A O2A C14A C15A 3.3(7) . . . . ?
Os1A O2A C14A C23A -177.0(6) . . . . ?
Os1A N2A C11A C12A 173.6(6) . . . . ?
Os1A C2A C3A C4A 53.0(6) . . . . ?
Os1A O3A C15A N1A -57.0(6) . . . . ?
Os1A O3A C15A C14A 53.3(5) . . . . ?
Os1A O3A C15A C16A -175.1(5) . . . . ?
Os1A C3A C4A C5A 56.1(6) . . . . ?
Os1A C3A C4A C10A -120.2(7) . . . . ?
Os1A C4A C5A C6A 50.4(6) . . . . ?
Os1A C5A C6A C1A 55.0(6) . . . . ?
Os1B C1Y C2Y C3Y 52.2(12) . . . . ?
Os1B C1Y C6Y C5B -52.3(11) . . . . ?
Os1B C1Y C7Y C8Y -38(2) . . . . ?
Os1B C1Y C7Y C9Y -165.9(10) . . . . ?
Os1B O2B C14B C15B 3.2(7) . . . . ?
Os1B O2B C14B C23B -177.0(5) . . . . ?
Os1B N2B C11B C12B 172.6(6) . . . . ?
Os1B C2Y C3Y C4Y 52.5(11) . . . . ?
Os1B O3B C15B N1B -57.4(5) . . . . ?
Os1B O3B C15B C14B 52.7(5) . . . . ?
Os1B O3B C15B C16B -177.3(4) . . . . ?
Os1B C3Y C4Y C5B 58.9(11) . . . . ?
Os1B C3Y C4Y C10Y -119.3(13) . . . . ?
Os1B C4B C3B C2B -49.3(7) . . . . ?
Os1B C4B C5B C6B 51.1(6) . . . . ?
Os1B C3B C2B C1B -52.0(4) . . . . ?
Os1B C2B C1B C6B -57.1(4) . . . . ?
Os1B C2B C1B C7B 119.1(19) . . . . ?
Os1B C1B C6B C5B -59.3(7) . . . . ?
Os1B C1B C7B C8B -35(3) . . . . ?
Os1B C1B C7B C9B -172.4(19) . . . . ?
Os1B C6B C5B C4B -56.0(6) . . . . ?
Os1B C5B C4Y C3Y -57.5(12) . . . . ?
Os1B C5B C4Y C10Y 120.6(16) . . . . ?
Os1B C5B C6Y C1Y 53.3(11) . . . . ?
O1B C22B C23B C14B -179.6(6) . . . . ?
O1B C22B C23B C24B -3.0(10) . . . . ?
N1B N2B C11B C12B -0.8(9) . . . . ?
N1B C15B C16B C17B -75.5(8) . . . . ?
N1B C15B C16B C21B 107.2(7) . . . . ?
C1Y C2Y C3Y Os1B -54.7(11) . . . . ?
C1Y C2Y C3Y C4Y -2(2) . . . . ?
O2B C14B C15B N1B 73.8(7) . . . . ?
O2B C14B C15B O3B -38.3(7) . . . . ?
O2B C14B C15B C16B -167.4(6) . . . . ?
O2B C14B C23B C22B 173.9(6) . . . . ?
O2B C14B C23B C24B -2.6(11) . . . . ?
N2B N1B C13B C12B -1.4(8) . . . . ?
N2B N1B C15B O3B 40.3(7) . . . . ?
N2B N1B C15B C14B -74.3(6) . . . . ?
N2B N1B C15B C16B 162.8(6) . . . . ?
N2B C11B C12B C13B 0.0(9) . . . . ?
C2Y C1Y C6Y Os1B 51.5(10) . . . . ?
C2Y C1Y C6Y C5B -0.8(18) . . . . ?
C2Y C1Y C7Y C8Y -124.7(17) . . . . ?
C2Y C1Y C7Y C9Y 107.0(16) . . . . ?
C2Y C3Y C4Y Os1B -54.4(12) . . . . ?
C2Y C3Y C4Y C5B 4(2) . . . . ?
C2Y C3Y C4Y C10Y -173.7(15) . . . . ?
O3B C15B C16B C17B 42.4(9) . . . . ?
O3B C15B C16B C21B -134.9(7) . . . . ?
C4B C3B C2B Os1B 52.0(4) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C3B C4B C5B Os1B -51.1(6) . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C3B C2B C1B Os1B 57.1(4) . . . . ?
C3B C2B C1B C6B 0.0 . . . . ?
C3B C2B C1B C7B 176(2) . . . . ?
C2B C1B C6B Os1B 59.3(7) . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C2B C1B C7B C8B -127(3) . . . . ?
C2B C1B C7B C9B 96(3) . . . . ?
C1B C6B C5B Os1B 56.0(6) . . . . ?
C1B C6B C5B C4B 0.0 . . . . ?
C6B C1B C7B C8B 49(3) . . . . ?
C6B C1B C7B C9B -88(3) . . . . ?
C5B C4B C3B Os1B 49.3(7) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C4Y C5B C6Y Os1B -50.5(9) . . . . ?
C4Y C5B C6Y C1Y 2.8(17) . . . . ?
C6Y C1Y C2Y Os1B -51.8(10) . . . . ?
C6Y C1Y C2Y C3Y 0.4(18) . . . . ?
C6Y C1Y C7Y C8Y 54(2) . . . . ?
C6Y C1Y C7Y C9Y -74.0(17) . . . . ?
C6Y C5B C4Y Os1B 52.9(9) . . . . ?
C6Y C5B C4Y C3Y -4.6(17) . . . . ?
C6Y C5B C4Y C10Y 173.5(14) . . . . ?
C7B C1B C6B Os1B -116.9(19) . . . . ?
C7B C1B C6B C5B -176(2) . . . . ?
C7Y C1Y C2Y Os1B 127.2(12) . . . . ?
C7Y C1Y C2Y C3Y 179.5(14) . . . . ?
C7Y C1Y C6Y Os1B -127.5(13) . . . . ?
C7Y C1Y C6Y C5B -179.8(14) . . . . ?
C10B C4B C3B Os1B -120.4(17) . . . . ?
C10B C4B C3B C2B -170(2) . . . . ?
C10B C4B C5B Os1B 120.3(16) . . . . ?
C10B C4B C5B C6B 171.4(18) . . . . ?
C11B C12B C13B N1B 0.8(9) . . . . ?
C13B N1B N2B Os1B -174.2(5) . . . . ?
C13B N1B N2B C11B 1.4(8) . . . . ?
C13B N1B C15B O3B -150.6(7) . . . . ?
C13B N1B C15B C14B 94.8(9) . . . . ?
C13B N1B C15B C16B -28.1(11) . . . . ?
C14B C15B C16B C17B 169.3(6) . . . . ?
C14B C15B C16B C21B -8.0(9) . . . . ?
C14B C23B C24B C25B -100.7(8) . . . . ?
C15B N1B N2B Os1B -2.3(7) . . . . ?
C15B N1B N2B C11B 173.3(6) . . . . ?
C15B N1B C13B C12B -170.6(8) . . . . ?
C15B C14B C23B C22B -6.3(10) . . . . ?
C15B C14B C23B C24B 177.2(6) . . . . ?
C15B C16B C17B C18B -176.4(7) . . . . ?
C15B C16B C21B C20B 177.6(6) . . . . ?
C15B C16B C21B C22B -2.1(10) . . . . ?
C16B C17B C18B C19B -1.5(12) . . . . ?
C16B C21B C22B O1B -175.9(6) . . . . ?
C16B C21B C22B C23B 9.2(10) . . . . ?
C17B C16B C21B C20B 0.3(10) . . . . ?
C17B C16B C21B C22B -179.5(6) . . . . ?
C17B C18B C19B C20B 0.8(13) . . . . ?
C18B C19B C20B C21B 0.4(12) . . . . ?
C19B C20B C21B C16B -1.0(11) . . . . ?
C19B C20B C21B C22B 178.8(7) . . . . ?
C20B C21B C22B O1B 4.3(10) . . . . ?
C20B C21B C22B C23B -170.6(6) . . . . ?
C21B C16B C17B C18B 0.9(11) . . . . ?
C21B C22B C23B C14B -4.8(10) . . . . ?
C21B C22B C23B C24B 171.8(6) . . . . ?
C22B C23B C24B C25B 82.8(9) . . . . ?
C23B C14B C15B N1B -106.1(7) . . . . ?
C23B C14B C15B O3B 141.8(6) . . . . ?
C23B C14B C15B C16B 12.8(9) . . . . ?
C23B C24B C25B C26B 61.2(10) . . . . ?
C23B C24B C25B C28B -174.2(7) . . . . ?
C24B C25B C26B C27B -179.3(11) . . . . ?
C24B C25B C28B C29B 58.1(12) . . . . ?
C26B C25B C28B C29B -178.5(10) . . . . ?
C28B C25B C26B C27B 56.1(15) . . . . ?
O1A C22A C23A C14A -178.0(7) . . . . ?
O1A C22A C23A C24A 0.1(10) . . . . ?
N1A N2A C11A C12A -0.8(9) . . . . ?
N1A C15A C16A C17A -73.8(9) . . . . ?
N1A C15A C16A C21A 104.9(8) . . . . ?
C1A C2A C3A Os1A -54.0(7) . . . . ?
C1A C2A C3A C4A -1.0(11) . . . . ?
O2A C14A C15A N1A 73.7(7) . . . . ?
O2A C14A C15A O3A -38.6(8) . . . . ?
O2A C14A C15A C16A -170.5(6) . . . . ?
O2A C14A C23A C22A 174.1(6) . . . . ?
O2A C14A C23A C24A -4.1(12) . . . . ?
N2A N1A C13A C12A -1.8(9) . . . . ?
N2A N1A C15A O3A 39.5(8) . . . . ?
N2A N1A C15A C14A -74.5(7) . . . . ?
N2A N1A C15A C16A 163.6(6) . . . . ?
N2A C11A C12A C13A -0.2(9) . . . . ?
C2A C1A C6A Os1A 53.2(6) . . . . ?
C2A C1A C6A C5A -1.8(10) . . . . ?
C2A C1A C7A C8A -40.0(11) . . . . ?
C2A C1A C7A C9A 81.8(10) . . . . ?
C2A C3A C4A Os1A -52.9(6) . . . . ?
C2A C3A C4A C5A 3.2(11) . . . . ?
C2A C3A C4A C10A -173.1(7) . . . . ?
O3A C15A C16A C17A 44.1(10) . . . . ?
O3A C15A C16A C21A -137.2(7) . . . . ?
C3A C4A C5A Os1A -55.1(6) . . . . ?
C3A C4A C5A C6A -4.7(11) . . . . ?
C4A C5A C6A Os1A -50.8(6) . . . . ?
C4A C5A C6A C1A 4.2(11) . . . . ?
C6A C1A C2A Os1A -53.5(6) . . . . ?
C6A C1A C2A C3A 0.3(11) . . . . ?
C6A C1A C7A C8A 136.5(9) . . . . ?
C6A C1A C7A C9A -101.6(9) . . . . ?
C7A C1A C2A Os1A 123.2(7) . . . . ?
C7A C1A C2A C3A 177.0(7) . . . . ?
C7A C1A C6A Os1A -123.6(7) . . . . ?
C7A C1A C6A C5A -178.6(7) . . . . ?
C10A C4A C5A Os1A 121.1(7) . . . . ?
C10A C4A C5A C6A 171.5(7) . . . . ?
C11A C12A C13A N1A 1.2(9) . . . . ?
C13A N1A N2A Os1A -174.7(5) . . . . ?
C13A N1A N2A C11A 1.7(8) . . . . ?
C13A N1A C15A O3A -150.4(8) . . . . ?
C13A N1A C15A C14A 95.6(10) . . . . ?
C13A N1A C15A C16A -26.3(12) . . . . ?
C14A C15A C16A C17A 172.4(7) . . . . ?
C14A C15A C16A C21A -8.9(10) . . . . ?
C14A C23A C24A C25A -107.5(8) . . . . ?
C15A N1A N2A Os1A -1.9(7) . . . . ?
C15A N1A N2A C11A 174.5(6) . . . . ?
C15A N1A C13A C12A -172.1(8) . . . . ?
C15A C14A C23A C22A -6.3(11) . . . . ?
C15A C14A C23A C24A 175.6(6) . . . . ?
C15A C16A C17A C18A 176.2(8) . . . . ?
C15A C16A C21A C20A -177.9(7) . . . . ?
C15A C16A C21A C22A 5.4(11) . . . . ?
C16A C17A C18A C19A 2.5(15) . . . . ?
C16A C21A C22A O1A 178.2(7) . . . . ?
C16A C21A C22A C23A -1.6(11) . . . . ?
C17A C16A C21A C20A 0.8(12) . . . . ?
C17A C16A C21A C22A -175.8(8) . . . . ?
C17A C18A C19A C20A -0.9(17) . . . . ?
C18A C19A C20A C21A -0.6(16) . . . . ?
C19A C20A C21A C16A 0.7(13) . . . . ?
C19A C20A C21A C22A 177.6(8) . . . . ?
C20A C21A C22A O1A 1.5(11) . . . . ?
C20A C21A C22A C23A -178.3(7) . . . . ?
C21A C16A C17A C18A -2.5(14) . . . . ?
C21A C22A C23A C14A 1.8(10) . . . . ?
C21A C22A C23A C24A 180.0(6) . . . . ?
C22A C23A C24A C25A 74.4(9) . . . . ?
C23A C14A C15A N1A -106.0(7) . . . . ?
C23A C14A C15A O3A 141.6(7) . . . . ?
C23A C14A C15A C16A 9.8(10) . . . . ?
C23A C24A C25A C26A 51.8(9) . . . . ?
C23A C24A C25A C28A -178.5(7) . . . . ?
C24A C25A C26A C27A 67.5(11) . . . . ?
C24A C25A C28A C29A 62.1(12) . . . . ?
C26A C25A C28A C29A -167.6(10) . . . . ?
C28A C25A C26A C27A -62.1(11) . . . . ?

####################################################################### 
# 
# 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_2b_alro139
_database_code_depnum_ccdc_archive 'CCDC 2448268'
loop_
_audit_author_name
_audit_author_address
'Tim Gruene'
;Core Facility Crystal Structure Analysis, University of Vienna
Austria
;
_audit_update_record             
;
2025-07-01 deposited with the CCDC.	2025-12-22 downloaded from the CCDC.
;
_audit_creation_date             2025-05-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2025.05.22 svn.r631f81ec for OlexSys, GUI svn.r7248)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H30 N2 O3 Os'
_chemical_formula_sum            'C27 H30 N2 O3 Os'
_chemical_formula_weight         620.73
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   9.8350(4)
_cell_length_b                   17.5139(4)
_cell_length_c                   13.5380(3)
_cell_angle_alpha                90
_cell_angle_beta                 94.237(2)
_cell_angle_gamma                90
_cell_volume                     2325.54(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9040
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      30.052
_cell_measurement_theta_min      2.657
_shelx_estimated_absorpt_T_max   0.667
_shelx_estimated_absorpt_T_min   0.437
_exptl_absorpt_coefficient_mu    5.515
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5203
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1522 before and 0.0342 after correction.
The Ratio of minimum to maximum transmission is 0.6764.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.0116
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            101905
_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         26.372
_diffrn_reflns_theta_min         1.905
_diffrn_ambient_temperature      100.00
_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_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4483
_reflns_number_total             4745
_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 (Bruker, 2018)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT  (Sheldrick, 2015)'
_refine_diff_density_max         1.880
_refine_diff_density_min         -0.893
_refine_diff_density_rms         0.137
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     302
_refine_ls_number_reflns         4745
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0152
_refine_ls_R_factor_gt           0.0134
_refine_ls_restrained_S_all      1.075
_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)+(0.0119P)²+3.3724P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0318
_refine_ls_wR_factor_ref         0.0323
_refine_special_details          
;
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.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Secondary CH2 refined with riding coordinates:
 C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C11(H11), C12(H12), C13(H13), C17(H17),
 C18(H18), C19(H19), C20(H20)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Os1 Os 0.60471(2) 0.40016(2) 0.35870(2) 0.00834(3) Uani 1 1 d . . . . .
O1 O 0.00789(14) 0.25326(9) 0.26017(11) 0.0156(3) Uani 1 1 d . . . . .
N1 N 0.49317(16) 0.24983(9) 0.38034(12) 0.0094(3) Uani 1 1 d . . . . .
C1 C 0.7931(2) 0.42528(11) 0.44765(15) 0.0132(4) Uani 1 1 d . . . . .
O2 O 0.43204(14) 0.37988(8) 0.25731(10) 0.0109(3) Uani 1 1 d . . . . .
N2 N 0.61249(16) 0.28039(9) 0.35578(12) 0.0104(3) Uani 1 1 d . . . . .
C2 C 0.8214(2) 0.41214(11) 0.34670(16) 0.0141(4) Uani 1 1 d . . . . .
H2 H 0.887281 0.374737 0.332712 0.017 Uiso 1 1 calc R U . . .
O3 O 0.45541(13) 0.36790(8) 0.44861(10) 0.0104(3) Uani 1 1 d . . . . .
C3 C 0.7541(2) 0.45328(12) 0.26691(15) 0.0143(4) Uani 1 1 d . . . . .
H3 H 0.777801 0.444603 0.201068 0.017 Uiso 1 1 calc R U . . .
C4 C 0.6508(2) 0.50770(11) 0.28562(16) 0.0143(4) Uani 1 1 d . . . . .
C5 C 0.6243(2) 0.52348(11) 0.38515(16) 0.0140(4) Uani 1 1 d . . . . .
H5 H 0.560140 0.561818 0.399098 0.017 Uiso 1 1 calc R U . . .
C6 C 0.6935(2) 0.48210(11) 0.46419(15) 0.0139(4) Uani 1 1 d . . . . .
H6 H 0.672533 0.492689 0.530203 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8600(2) 0.37552(12) 0.52947(17) 0.0190(4) Uani 1 1 d . . . . .
H7 H 0.868881 0.323076 0.501482 0.023 Uiso 1 1 calc R U . . .
C8 C 1.0044(2) 0.40404(14) 0.5600(2) 0.0294(6) Uani 1 1 d . . . . .
H8A H 1.056333 0.408276 0.501171 0.044 Uiso 1 1 calc R U . . .
H8B H 1.049952 0.367871 0.606753 0.044 Uiso 1 1 calc R U . . .
H8C H 0.999350 0.454206 0.591593 0.044 Uiso 1 1 calc R U . . .
C9 C 0.7746(3) 0.36856(15) 0.61902(18) 0.0288(5) Uani 1 1 d . . . . .
H9A H 0.772860 0.417864 0.653142 0.043 Uiso 1 1 calc R U . . .
H9B H 0.814969 0.329867 0.664546 0.043 Uiso 1 1 calc R U . . .
H9C H 0.681405 0.353500 0.596752 0.043 Uiso 1 1 calc R U . . .
C10 C 0.5647(2) 0.54437(13) 0.20206(17) 0.0220(5) Uani 1 1 d . . . . .
H10A H 0.583018 0.519773 0.139399 0.033 Uiso 1 1 calc R U . . .
H10B H 0.586879 0.598814 0.198851 0.033 Uiso 1 1 calc R U . . .
H10C H 0.468038 0.538367 0.213576 0.033 Uiso 1 1 calc R U . . .
C11 C 0.6931(2) 0.22180(11) 0.33520(15) 0.0132(4) Uani 1 1 d . . . . .
H11 H 0.784116 0.226123 0.316810 0.016 Uiso 1 1 calc R U . . .
C12 C 0.6226(2) 0.15335(12) 0.34496(16) 0.0171(4) Uani 1 1 d . . . . .
H12 H 0.655334 0.103202 0.334383 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4949(2) 0.17362(11) 0.37325(15) 0.0139(4) Uani 1 1 d . . . . .
H13 H 0.422429 0.139842 0.385322 0.017 Uiso 1 1 calc R U . . .
C14 C 0.34030(19) 0.33679(10) 0.29466(14) 0.0094(4) Uani 1 1 d . . . . .
C15 C 0.38630(19) 0.30957(11) 0.39930(14) 0.0092(4) Uani 1 1 d . . . . .
C16 C 0.27983(19) 0.27103(11) 0.45552(14) 0.0095(4) Uani 1 1 d . . . . .
C17 C 0.3100(2) 0.25146(12) 0.55459(15) 0.0128(4) Uani 1 1 d . . . . .
H17 H 0.394376 0.266184 0.587892 0.015 Uiso 1 1 calc R U . . .
C18 C 0.2154(2) 0.21019(12) 0.60392(15) 0.0146(4) Uani 1 1 d . . . . .
H18 H 0.235867 0.196072 0.671124 0.018 Uiso 1 1 calc R U . . .
C19 C 0.0908(2) 0.18926(12) 0.55617(15) 0.0155(4) Uani 1 1 d . . . . .
H19 H 0.026530 0.161232 0.590665 0.019 Uiso 1 1 calc R U . . .
C20 C 0.0610(2) 0.20959(11) 0.45772(15) 0.0128(4) Uani 1 1 d . . . . .
H20 H -0.024141 0.195591 0.425087 0.015 Uiso 1 1 calc R U . . .
C21 C 0.15574(19) 0.25059(11) 0.40619(14) 0.0103(4) Uani 1 1 d . . . . .
C22 C 0.12116(19) 0.27205(11) 0.29976(14) 0.0105(4) Uani 1 1 d . . . . .
C23 C 0.21851(19) 0.31507(11) 0.24688(14) 0.0102(4) Uani 1 1 d . . . . .
C24 C 0.1792(2) 0.33524(12) 0.13997(14) 0.0128(4) Uani 1 1 d . . . . .
H24A H 0.137331 0.289973 0.106109 0.015 Uiso 1 1 calc R U . . .
H24B H 0.262632 0.348226 0.106912 0.015 Uiso 1 1 calc R U . . .
C25 C 0.0790(2) 0.40243(12) 0.12828(16) 0.0174(4) Uani 1 1 d . . . . .
H25A H 0.037278 0.403050 0.059462 0.021 Uiso 1 1 calc R U . . .
H25B H 0.005010 0.394431 0.172966 0.021 Uiso 1 1 calc R U . . .
C26 C 0.1453(3) 0.47970(13) 0.15125(18) 0.0250(5) Uani 1 1 d . . . . .
H26A H 0.205330 0.475593 0.213013 0.030 Uiso 1 1 calc R U . . .
H26B H 0.073370 0.517597 0.162577 0.030 Uiso 1 1 calc R U . . .
C27 C 0.2293(3) 0.50807(15) 0.0676(2) 0.0337(6) Uani 1 1 d . . . . .
H27A H 0.169362 0.514906 0.007087 0.051 Uiso 1 1 calc R U . . .
H27B H 0.300006 0.470493 0.055498 0.051 Uiso 1 1 calc R U . . .
H27C H 0.272137 0.556929 0.086591 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Os1 C1 2.179(2) . ?
Os1 O2 2.1329(14) . ?
Os1 N2 2.0994(17) . ?
Os1 C2 2.1598(19) . ?
Os1 O3 2.0545(13) . ?
Os1 C3 2.200(2) . ?
Os1 C4 2.191(2) . ?
Os1 C5 2.195(2) . ?
Os1 C6 2.1626(19) . ?
O1 C22 1.244(2) . ?
N1 N2 1.354(2) . ?
N1 C13 1.338(3) . ?
N1 C15 1.518(2) . ?
C1 C2 1.434(3) . ?
C1 C6 1.426(3) . ?
C1 C7 1.520(3) . ?
O2 C14 1.306(2) . ?
N2 C11 1.338(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.421(3) . ?
O3 C15 1.373(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.429(3) . ?
C4 C5 1.418(3) . ?
C4 C10 1.506(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.423(3) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.534(3) . ?
C7 C9 1.529(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.396(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.531(3) . ?
C14 C23 1.372(3) . ?
C15 C16 1.500(3) . ?
C16 C17 1.395(3) . ?
C16 C21 1.394(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.402(3) . ?
C21 C22 1.503(3) . ?
C22 C23 1.449(3) . ?
C23 C24 1.512(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.535(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.524(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.533(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Os1 C3 69.55(8) . . ?
C1 Os1 C4 83.10(8) . . ?
C1 Os1 C5 69.53(8) . . ?
O2 Os1 C1 173.42(6) . . ?
O2 Os1 C2 135.32(7) . . ?
O2 Os1 C3 103.90(7) . . ?
O2 Os1 C4 91.95(6) . . ?
O2 Os1 C5 108.96(7) . . ?
O2 Os1 C6 143.01(7) . . ?
N2 Os1 C1 100.46(7) . . ?
N2 Os1 O2 81.37(6) . . ?
N2 Os1 C2 93.33(7) . . ?
N2 Os1 C3 112.65(7) . . ?
N2 Os1 C4 147.29(7) . . ?
N2 Os1 C5 169.44(7) . . ?
N2 Os1 C6 131.45(7) . . ?
C2 Os1 C1 38.59(8) . . ?
C2 Os1 C3 38.02(8) . . ?
C2 Os1 C4 69.15(8) . . ?
C2 Os1 C5 80.88(7) . . ?
C2 Os1 C6 68.46(8) . . ?
O3 Os1 C1 110.11(7) . . ?
O3 Os1 O2 76.44(5) . . ?
O3 Os1 N2 76.41(6) . . ?
O3 Os1 C2 145.46(7) . . ?
O3 Os1 C3 170.93(7) . . ?
O3 Os1 C4 133.24(7) . . ?
O3 Os1 C5 103.41(6) . . ?
O3 Os1 C6 93.58(6) . . ?
C4 Os1 C3 37.99(8) . . ?
C4 Os1 C5 37.74(8) . . ?
C5 Os1 C3 67.78(7) . . ?
C6 Os1 C1 38.34(8) . . ?
C6 Os1 C3 80.71(8) . . ?
C6 Os1 C4 68.95(8) . . ?
C6 Os1 C5 38.11(8) . . ?
N2 N1 C15 113.11(15) . . ?
C13 N1 N2 111.15(16) . . ?
C13 N1 C15 135.41(17) . . ?
C2 C1 Os1 70.00(11) . . ?
C2 C1 C7 119.89(19) . . ?
C6 C1 Os1 70.22(11) . . ?
C6 C1 C2 116.50(19) . . ?
C6 C1 C7 123.43(19) . . ?
C7 C1 Os1 126.26(14) . . ?
C14 O2 Os1 112.77(12) . . ?
N1 N2 Os1 110.92(12) . . ?
C11 N2 Os1 142.46(14) . . ?
C11 N2 N1 106.58(16) . . ?
Os1 C2 H2 129.7 . . ?
C1 C2 Os1 71.42(11) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 Os1 72.51(11) . . ?
C3 C2 C1 122.07(18) . . ?
C3 C2 H2 119.0 . . ?
C15 O3 Os1 105.46(11) . . ?
Os1 C3 H3 133.1 . . ?
C2 C3 Os1 69.46(11) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.05(19) . . ?
C4 C3 Os1 70.65(11) . . ?
C4 C3 H3 120.0 . . ?
C3 C4 Os1 71.35(11) . . ?
C3 C4 C10 121.28(19) . . ?
C5 C4 Os1 71.32(11) . . ?
C5 C4 C3 118.77(19) . . ?
C5 C4 C10 119.84(19) . . ?
C10 C4 Os1 125.59(14) . . ?
Os1 C5 H5 132.5 . . ?
C4 C5 Os1 70.94(11) . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.26(18) . . ?
C6 C5 Os1 69.70(11) . . ?
C6 C5 H5 119.9 . . ?
Os1 C6 H6 130.2 . . ?
C1 C6 Os1 71.44(11) . . ?
C1 C6 H6 118.9 . . ?
C5 C6 Os1 72.19(11) . . ?
C5 C6 C1 122.21(19) . . ?
C5 C6 H6 118.9 . . ?
C1 C7 H7 107.2 . . ?
C1 C7 C8 110.61(18) . . ?
C1 C7 C9 112.95(19) . . ?
C8 C7 H7 107.2 . . ?
C9 C7 H7 107.2 . . ?
C9 C7 C8 111.3(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C10 H10A 109.5 . . ?
C4 C10 H10B 109.5 . . ?
C4 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 H11 125.3 . . ?
N2 C11 C12 109.44(18) . . ?
C12 C11 H11 125.3 . . ?
C11 C12 H12 127.1 . . ?
C13 C12 C11 105.81(18) . . ?
C13 C12 H12 127.1 . . ?
N1 C13 C12 107.00(18) . . ?
N1 C13 H13 126.5 . . ?
C12 C13 H13 126.5 . . ?
O2 C14 C15 111.88(16) . . ?
O2 C14 C23 125.55(18) . . ?
C23 C14 C15 122.53(17) . . ?
N1 C15 C14 102.65(14) . . ?
O3 C15 N1 105.72(14) . . ?
O3 C15 C14 108.67(15) . . ?
O3 C15 C16 115.31(16) . . ?
C16 C15 N1 107.07(15) . . ?
C16 C15 C14 116.11(16) . . ?
C17 C16 C15 119.44(17) . . ?
C21 C16 C15 119.46(17) . . ?
C21 C16 C17 120.95(18) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 C16 119.19(19) . . ?
C18 C17 H17 120.4 . . ?
C17 C18 H18 119.6 . . ?
C17 C18 C19 120.83(19) . . ?
C19 C18 H18 119.6 . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.61(18) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.7 . . ?
C19 C20 C21 120.52(18) . . ?
C21 C20 H20 119.7 . . ?
C16 C21 C20 118.90(18) . . ?
C16 C21 C22 121.53(17) . . ?
C20 C21 C22 119.56(17) . . ?
O1 C22 C21 118.60(17) . . ?
O1 C22 C23 121.88(18) . . ?
C23 C22 C21 119.52(17) . . ?
C14 C23 C22 119.80(18) . . ?
C14 C23 C24 122.62(17) . . ?
C22 C23 C24 117.57(17) . . ?
C23 C24 H24A 108.9 . . ?
C23 C24 H24B 108.9 . . ?
C23 C24 C25 113.23(17) . . ?
H24A C24 H24B 107.7 . . ?
C25 C24 H24A 108.9 . . ?
C25 C24 H24B 108.9 . . ?
C24 C25 H25A 108.9 . . ?
C24 C25 H25B 108.9 . . ?
H25A C25 H25B 107.7 . . ?
C26 C25 C24 113.46(18) . . ?
C26 C25 H25A 108.9 . . ?
C26 C25 H25B 108.9 . . ?
C25 C26 H26A 109.1 . . ?
C25 C26 H26B 109.1 . . ?
C25 C26 C27 112.5(2) . . ?
H26A C26 H26B 107.8 . . ?
C27 C26 H26A 109.1 . . ?
C27 C26 H26B 109.1 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?

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 C1 C2 C3 54.22(17) . . . . ?
Os1 C1 C6 C5 -53.64(17) . . . . ?
Os1 C1 C7 C8 168.48(17) . . . . ?
Os1 C1 C7 C9 -66.0(2) . . . . ?
Os1 O2 C14 C15 -2.93(18) . . . . ?
Os1 O2 C14 C23 179.27(15) . . . . ?
Os1 N2 C11 C12 -176.05(17) . . . . ?
Os1 C2 C3 C4 51.28(17) . . . . ?
Os1 O3 C15 N1 56.15(14) . . . . ?
Os1 O3 C15 C14 -53.44(15) . . . . ?
Os1 O3 C15 C16 174.21(13) . . . . ?
Os1 C3 C4 C5 55.18(16) . . . . ?
Os1 C3 C4 C10 -120.91(18) . . . . ?
Os1 C4 C5 C6 51.21(16) . . . . ?
Os1 C5 C6 C1 53.31(17) . . . . ?
O1 C22 C23 C14 177.76(18) . . . . ?
O1 C22 C23 C24 -1.4(3) . . . . ?
N1 N2 C11 C12 1.2(2) . . . . ?
N1 C15 C16 C17 72.4(2) . . . . ?
N1 C15 C16 C21 -103.20(19) . . . . ?
C1 C2 C3 Os1 -53.73(17) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
O2 C14 C15 N1 -73.62(18) . . . . ?
O2 C14 C15 O3 38.0(2) . . . . ?
O2 C14 C15 C16 169.95(16) . . . . ?
O2 C14 C23 C22 -175.10(18) . . . . ?
O2 C14 C23 C24 4.0(3) . . . . ?
N2 N1 C13 C12 1.4(2) . . . . ?
N2 N1 C15 O3 -39.0(2) . . . . ?
N2 N1 C15 C14 74.87(18) . . . . ?
N2 N1 C15 C16 -162.39(15) . . . . ?
N2 C11 C12 C13 -0.4(2) . . . . ?
C2 C1 C6 Os1 54.16(15) . . . . ?
C2 C1 C6 C5 0.5(3) . . . . ?
C2 C1 C7 C8 82.4(2) . . . . ?
C2 C1 C7 C9 -152.07(19) . . . . ?
C2 C3 C4 Os1 -50.75(17) . . . . ?
C2 C3 C4 C5 4.4(3) . . . . ?
C2 C3 C4 C10 -171.66(18) . . . . ?
O3 C15 C16 C17 -44.9(2) . . . . ?
O3 C15 C16 C21 139.49(18) . . . . ?
C3 C4 C5 Os1 -55.20(16) . . . . ?
C3 C4 C5 C6 -4.0(3) . . . . ?
C4 C5 C6 Os1 -51.77(17) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C6 C1 C2 Os1 -54.27(15) . . . . ?
C6 C1 C2 C3 -0.1(3) . . . . ?
C6 C1 C7 C8 -102.6(2) . . . . ?
C6 C1 C7 C9 23.0(3) . . . . ?
C7 C1 C2 Os1 121.11(17) . . . . ?
C7 C1 C2 C3 175.33(18) . . . . ?
C7 C1 C6 Os1 -121.04(19) . . . . ?
C7 C1 C6 C5 -174.69(18) . . . . ?
C10 C4 C5 Os1 120.95(18) . . . . ?
C10 C4 C5 C6 172.16(18) . . . . ?
C11 C12 C13 N1 -0.6(2) . . . . ?
C13 N1 N2 Os1 176.55(13) . . . . ?
C13 N1 N2 C11 -1.7(2) . . . . ?
C13 N1 C15 O3 148.4(2) . . . . ?
C13 N1 C15 C14 -97.8(2) . . . . ?
C13 N1 C15 C16 25.0(3) . . . . ?
C14 C15 C16 C17 -173.69(17) . . . . ?
C14 C15 C16 C21 10.7(3) . . . . ?
C14 C23 C24 C25 -101.5(2) . . . . ?
C15 N1 N2 Os1 2.08(18) . . . . ?
C15 N1 N2 C11 -176.14(16) . . . . ?
C15 N1 C13 C12 174.2(2) . . . . ?
C15 C14 C23 C22 7.3(3) . . . . ?
C15 C14 C23 C24 -173.61(17) . . . . ?
C15 C16 C17 C18 -174.70(18) . . . . ?
C15 C16 C21 C20 175.33(17) . . . . ?
C15 C16 C21 C22 -5.2(3) . . . . ?
C16 C17 C18 C19 -0.9(3) . . . . ?
C16 C21 C22 O1 -178.85(18) . . . . ?
C16 C21 C22 C23 -0.1(3) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C17 C16 C21 C22 179.31(18) . . . . ?
C17 C18 C19 C20 0.3(3) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 -0.4(3) . . . . ?
C19 C20 C21 C22 -179.91(18) . . . . ?
C20 C21 C22 O1 0.6(3) . . . . ?
C20 C21 C22 C23 179.39(18) . . . . ?
C21 C16 C17 C18 0.8(3) . . . . ?
C21 C22 C23 C14 -1.0(3) . . . . ?
C21 C22 C23 C24 179.94(16) . . . . ?
C22 C23 C24 C25 77.6(2) . . . . ?
C23 C14 C15 N1 104.26(19) . . . . ?
C23 C14 C15 O3 -144.09(18) . . . . ?
C23 C14 C15 C16 -12.2(3) . . . . ?
C23 C24 C25 C26 74.9(2) . . . . ?
C24 C25 C26 C27 76.0(2) . . . . ?

