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

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

data_sg747_0m
_database_code_depnum_ccdc_archive 'CCDC 2044386'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-09
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 O2 Tl2'
_chemical_formula_sum            'C30 H46 O2 Tl2'
_chemical_formula_weight         847.41
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   7.9029(9)
_cell_length_b                   12.1061(14)
_cell_length_c                   15.5684(18)
_cell_angle_alpha                88.456(4)
_cell_angle_beta                 80.664(4)
_cell_angle_gamma                74.856(4)
_cell_volume                     1418.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6038
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      27.99
_cell_measurement_theta_min      1.74
_shelx_estimated_absorpt_T_max   0.600
_shelx_estimated_absorpt_T_min   0.280
_exptl_absorpt_coefficient_mu    11.369
_exptl_absorpt_correction_T_max  0.6002
_exptl_absorpt_correction_T_min  0.2804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.984
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.15
_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  0.0316
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            46706
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.986
_diffrn_reflns_theta_min         1.743
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6038
_reflns_number_total             6748
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.157
_refine_diff_density_min         -1.110
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         6748
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0224
_refine_ls_R_factor_gt           0.0176
_refine_ls_restrained_S_all      1.033
_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)+(0.0160P)²+1.8447P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0377
_refine_ls_wR_factor_ref         0.0393
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26)
2.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C18(H18A,H18B,H18C), C19(H19A,
 H19B,H19C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C),
 C30(H30A,H30B,H30C)
;
_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
Tl1 Tl 0.71032(2) 0.06278(2) 0.26084(2) 0.01450(3) Uani 1 1 d . . . . .
Tl2 Tl 0.25772(2) 0.02876(2) 0.31270(2) 0.01528(3) Uani 1 1 d . . . . .
O1 O 0.4204(2) 0.14616(15) 0.22683(11) 0.0118(4) Uani 1 1 d . . . . .
O2 O 0.5576(2) -0.07732(15) 0.31810(11) 0.0111(4) Uani 1 1 d . . . . .
C1 C 0.6155(3) -0.1975(2) 0.32680(16) 0.0095(5) Uani 1 1 d . . . . .
C2 C 0.4762(3) -0.2347(2) 0.39596(16) 0.0109(5) Uani 1 1 d . . . . .
C3 C 0.4555(4) -0.3458(2) 0.40259(18) 0.0149(5) Uani 1 1 d . . . . .
H3 H 0.527223 -0.402331 0.361447 0.018 Uiso 1 1 calc R U . . .
C4 C 0.3343(4) -0.3767(3) 0.46688(19) 0.0194(6) Uani 1 1 d . . . . .
H4 H 0.323734 -0.453120 0.469135 0.023 Uiso 1 1 calc R U . . .
C5 C 0.2280(4) -0.2959(3) 0.52825(18) 0.0197(6) Uani 1 1 d . . . . .
H5 H 0.144375 -0.316284 0.572597 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2463(4) -0.1856(3) 0.52347(18) 0.0175(6) Uani 1 1 d . . . . .
H6 H 0.173938 -0.129400 0.564638 0.021 Uiso 1 1 calc R U . . .
C7 C 0.3695(3) -0.1560(2) 0.45899(17) 0.0130(5) Uani 1 1 d . . . . .
H7 H 0.381323 -0.079854 0.457815 0.016 Uiso 1 1 calc R U . . .
C8 C 0.7979(3) -0.2288(2) 0.36721(17) 0.0119(5) Uani 1 1 d . . . . .
C9 C 0.9629(4) -0.2165(2) 0.30398(18) 0.0161(6) Uani 1 1 d . . . . .
H9A H 0.940587 -0.138874 0.280864 0.024 Uiso 1 1 calc R U . . .
H9B H 0.988372 -0.272042 0.255869 0.024 Uiso 1 1 calc R U . . .
H9C H 1.064914 -0.230903 0.334933 0.024 Uiso 1 1 calc R U . . .
C10 C 0.7764(4) -0.1454(2) 0.44377(18) 0.0159(6) Uani 1 1 d . . . . .
H10A H 0.674771 -0.151483 0.487280 0.024 Uiso 1 1 calc R U . . .
H10B H 0.756198 -0.066959 0.422319 0.024 Uiso 1 1 calc R U . . .
H10C H 0.884412 -0.164852 0.470353 0.024 Uiso 1 1 calc R U . . .
C11 C 0.8453(4) -0.3507(2) 0.40412(18) 0.0155(6) Uani 1 1 d . . . . .
H11A H 0.957641 -0.364130 0.426639 0.023 Uiso 1 1 calc R U . . .
H11B H 0.857382 -0.406797 0.357834 0.023 Uiso 1 1 calc R U . . .
H11C H 0.750879 -0.358407 0.451328 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6255(4) -0.2519(2) 0.23201(17) 0.0125(5) Uani 1 1 d . . . . .
C13 C 0.4397(4) -0.2525(3) 0.21467(18) 0.0171(6) Uani 1 1 d . . . . .
H13A H 0.357400 -0.177256 0.229825 0.026 Uiso 1 1 calc R U . . .
H13B H 0.397736 -0.311045 0.250214 0.026 Uiso 1 1 calc R U . . .
H13C H 0.445384 -0.269543 0.152927 0.026 Uiso 1 1 calc R U . . .
C14 C 0.7436(4) -0.3750(2) 0.21192(18) 0.0176(6) Uani 1 1 d . . . . .
H14A H 0.705300 -0.427156 0.255517 0.026 Uiso 1 1 calc R U . . .
H14B H 0.867717 -0.376781 0.213601 0.026 Uiso 1 1 calc R U . . .
H14C H 0.732691 -0.399158 0.153937 0.026 Uiso 1 1 calc R U . . .
C15 C 0.6938(4) -0.1766(2) 0.16021(17) 0.0159(6) Uani 1 1 d . . . . .
H15A H 0.712963 -0.214904 0.103471 0.024 Uiso 1 1 calc R U . . .
H15B H 0.806039 -0.164356 0.171526 0.024 Uiso 1 1 calc R U . . .
H15C H 0.605823 -0.102623 0.160025 0.024 Uiso 1 1 calc R U . . .
C16 C 0.3752(3) 0.2530(2) 0.18533(17) 0.0104(5) Uani 1 1 d . . . . .
C17 C 0.3508(4) 0.3506(2) 0.25775(17) 0.0138(5) Uani 1 1 d . . . . .
C18 C 0.5312(4) 0.3621(2) 0.27560(18) 0.0163(6) Uani 1 1 d . . . . .
H18A H 0.586651 0.399509 0.226377 0.024 Uiso 1 1 calc R U . . .
H18B H 0.608543 0.285922 0.283121 0.024 Uiso 1 1 calc R U . . .
H18C H 0.513485 0.408182 0.328691 0.024 Uiso 1 1 calc R U . . .
C19 C 0.2595(4) 0.3158(3) 0.34590(18) 0.0201(6) Uani 1 1 d . . . . .
H19A H 0.340743 0.250213 0.368655 0.030 Uiso 1 1 calc R U . . .
H19B H 0.151451 0.294905 0.337645 0.030 Uiso 1 1 calc R U . . .
H19C H 0.228500 0.380254 0.387321 0.030 Uiso 1 1 calc R U . . .
C20 C 0.2426(4) 0.4723(2) 0.24043(19) 0.0171(6) Uani 1 1 d . . . . .
H20A H 0.242458 0.523841 0.287934 0.026 Uiso 1 1 calc R U . . .
H20B H 0.120187 0.471404 0.237022 0.026 Uiso 1 1 calc R U . . .
H20C H 0.296129 0.499185 0.185315 0.026 Uiso 1 1 calc R U . . .
C21 C 0.5307(3) 0.2545(2) 0.11026(16) 0.0110(5) Uani 1 1 d . . . . .
C22 C 0.5692(4) 0.3547(2) 0.07511(18) 0.0146(5) Uani 1 1 d . . . . .
H22 H 0.499128 0.426777 0.098735 0.018 Uiso 1 1 calc R U . . .
C23 C 0.7068(4) 0.3513(3) 0.00687(18) 0.0187(6) Uani 1 1 d . . . . .
H23 H 0.729795 0.420768 -0.015209 0.022 Uiso 1 1 calc R U . . .
C24 C 0.8114(4) 0.2480(3) -0.02961(18) 0.0203(6) Uani 1 1 d . . . . .
H24 H 0.906681 0.245941 -0.075909 0.024 Uiso 1 1 calc R U . . .
C25 C 0.7746(4) 0.1480(3) 0.00252(18) 0.0200(6) Uani 1 1 d . . . . .
H25 H 0.843429 0.076390 -0.022492 0.024 Uiso 1 1 calc R U . . .
C26 C 0.6369(4) 0.1520(2) 0.07153(17) 0.0146(5) Uani 1 1 d . . . . .
H26 H 0.614444 0.082121 0.093019 0.018 Uiso 1 1 calc R U . . .
C27 C 0.2049(3) 0.2587(2) 0.13910(17) 0.0130(5) Uani 1 1 d . . . . .
C28 C 0.2323(4) 0.1456(2) 0.08946(19) 0.0180(6) Uani 1 1 d . . . . .
H28A H 0.249297 0.081891 0.130102 0.027 Uiso 1 1 calc R U . . .
H28B H 0.337406 0.134513 0.044249 0.027 Uiso 1 1 calc R U . . .
H28C H 0.127663 0.148336 0.062399 0.027 Uiso 1 1 calc R U . . .
C29 C 0.0280(4) 0.2744(3) 0.20209(19) 0.0178(6) Uani 1 1 d . . . . .
H29A H -0.065814 0.269463 0.169338 0.027 Uiso 1 1 calc R U . . .
H29B H -0.003490 0.349487 0.231167 0.027 Uiso 1 1 calc R U . . .
H29C H 0.040821 0.214246 0.245770 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1727(4) 0.3545(2) 0.07143(18) 0.0172(6) Uani 1 1 d . . . . .
H30A H 0.277119 0.342904 0.025804 0.026 Uiso 1 1 calc R U . . .
H30B H 0.151730 0.428994 0.100149 0.026 Uiso 1 1 calc R U . . .
H30C H 0.068638 0.352356 0.045398 0.026 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
Tl1 Tl2 3.6647(4) . ?
Tl1 O1 2.3885(18) . ?
Tl1 O2 2.4017(18) . ?
Tl2 O1 2.3989(18) . ?
Tl2 O2 2.3958(18) . ?
O1 C16 1.417(3) . ?
O2 C1 1.416(3) . ?
C1 C2 1.556(3) . ?
C1 C8 1.617(4) . ?
C1 C12 1.614(3) . ?
C2 C3 1.396(4) . ?
C2 C7 1.394(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.383(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.392(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.539(4) . ?
C8 C10 1.542(4) . ?
C8 C11 1.543(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.537(4) . ?
C12 C14 1.547(4) . ?
C12 C15 1.543(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.608(4) . ?
C16 C21 1.556(3) . ?
C16 C27 1.611(4) . ?
C17 C18 1.538(4) . ?
C17 C19 1.545(4) . ?
C17 C20 1.540(4) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.402(4) . ?
C21 C26 1.393(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.539(4) . ?
C27 C29 1.542(4) . ?
C27 C30 1.545(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
O1 Tl1 Tl2 40.15(4) . . ?
O1 Tl1 O2 78.95(6) . . ?
O2 Tl1 Tl2 40.13(4) . . ?
O1 Tl2 Tl1 39.95(4) . . ?
O2 Tl2 Tl1 40.25(4) . . ?
O2 Tl2 O1 78.86(6) . . ?
Tl1 O1 Tl2 99.90(7) . . ?
C16 O1 Tl1 122.80(14) . . ?
C16 O1 Tl2 135.31(15) . . ?
Tl2 O2 Tl1 99.61(6) . . ?
C1 O2 Tl1 132.32(14) . . ?
C1 O2 Tl2 125.30(14) . . ?
O2 C1 C2 107.8(2) . . ?
O2 C1 C8 109.28(19) . . ?
O2 C1 C12 106.10(19) . . ?
C2 C1 C8 105.6(2) . . ?
C2 C1 C12 111.5(2) . . ?
C12 C1 C8 116.2(2) . . ?
C3 C2 C1 124.0(2) . . ?
C7 C2 C1 119.7(2) . . ?
C7 C2 C3 116.2(2) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 C2 122.4(3) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.1(3) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.7(3) . . ?
C6 C5 H5 120.6 . . ?
C5 C6 H6 119.7 . . ?
C5 C6 C7 120.6(3) . . ?
C7 C6 H6 119.7 . . ?
C2 C7 H7 119.0 . . ?
C6 C7 C2 121.9(3) . . ?
C6 C7 H7 119.0 . . ?
C9 C8 C1 114.9(2) . . ?
C9 C8 C10 105.9(2) . . ?
C9 C8 C11 106.7(2) . . ?
C10 C8 C1 108.4(2) . . ?
C10 C8 C11 106.6(2) . . ?
C11 C8 C1 113.9(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C1 111.1(2) . . ?
C13 C12 C14 106.2(2) . . ?
C13 C12 C15 105.0(2) . . ?
C14 C12 C1 117.8(2) . . ?
C15 C12 C1 110.1(2) . . ?
C15 C12 C14 105.9(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
O1 C16 C17 107.0(2) . . ?
O1 C16 C21 107.2(2) . . ?
O1 C16 C27 108.67(19) . . ?
C17 C16 C27 115.9(2) . . ?
C21 C16 C17 111.8(2) . . ?
C21 C16 C27 105.9(2) . . ?
C18 C17 C16 111.4(2) . . ?
C18 C17 C19 104.7(2) . . ?
C18 C17 C20 106.3(2) . . ?
C19 C17 C16 109.8(2) . . ?
C20 C17 C16 117.7(2) . . ?
C20 C17 C19 106.1(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C16 124.1(2) . . ?
C26 C21 C16 119.8(2) . . ?
C26 C21 C22 116.1(2) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 C21 121.7(3) . . ?
C23 C22 H22 119.1 . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(3) . . ?
C24 C23 H23 119.6 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.1(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 118.8 . . ?
C25 C26 C21 122.5(3) . . ?
C25 C26 H26 118.8 . . ?
C28 C27 C16 109.4(2) . . ?
C28 C27 C29 105.6(2) . . ?
C28 C27 C30 106.2(2) . . ?
C29 C27 C16 114.9(2) . . ?
C29 C27 C30 106.3(2) . . ?
C30 C27 C16 113.8(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
Tl1 O1 C16 C17 -76.6(2) . . . . ?
Tl1 O1 C16 C21 43.5(2) . . . . ?
Tl1 O1 C16 C27 157.57(14) . . . . ?
Tl1 O2 C1 C2 160.68(15) . . . . ?
Tl1 O2 C1 C8 46.3(3) . . . . ?
Tl1 O2 C1 C12 -79.7(2) . . . . ?
Tl2 O1 C16 C17 83.9(2) . . . . ?
Tl2 O1 C16 C21 -156.02(16) . . . . ?
Tl2 O1 C16 C27 -42.0(3) . . . . ?
Tl2 O2 C1 C2 -42.2(2) . . . . ?
Tl2 O2 C1 C8 -156.55(14) . . . . ?
Tl2 O2 C1 C12 77.4(2) . . . . ?
O1 C16 C17 C18 77.2(3) . . . . ?
O1 C16 C17 C19 -38.3(3) . . . . ?
O1 C16 C17 C20 -159.8(2) . . . . ?
O1 C16 C21 C22 -155.8(2) . . . . ?
O1 C16 C21 C26 26.9(3) . . . . ?
O1 C16 C27 C28 -45.7(3) . . . . ?
O1 C16 C27 C29 72.9(3) . . . . ?
O1 C16 C27 C30 -164.2(2) . . . . ?
O2 C1 C2 C3 158.8(2) . . . . ?
O2 C1 C2 C7 -24.7(3) . . . . ?
O2 C1 C8 C9 -73.2(3) . . . . ?
O2 C1 C8 C10 44.9(3) . . . . ?
O2 C1 C8 C11 163.3(2) . . . . ?
O2 C1 C12 C13 -78.2(2) . . . . ?
O2 C1 C12 C14 159.2(2) . . . . ?
O2 C1 C12 C15 37.7(3) . . . . ?
C1 C2 C3 C4 177.7(2) . . . . ?
C1 C2 C7 C6 -178.4(2) . . . . ?
C2 C1 C8 C9 171.0(2) . . . . ?
C2 C1 C8 C10 -70.8(2) . . . . ?
C2 C1 C8 C11 47.6(3) . . . . ?
C2 C1 C12 C13 39.0(3) . . . . ?
C2 C1 C12 C14 -83.7(3) . . . . ?
C2 C1 C12 C15 154.8(2) . . . . ?
C2 C3 C4 C5 -0.3(4) . . . . ?
C3 C2 C7 C6 -1.6(4) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C7 -0.5(4) . . . . ?
C5 C6 C7 C2 1.3(4) . . . . ?
C7 C2 C3 C4 1.0(4) . . . . ?
C8 C1 C2 C3 -84.5(3) . . . . ?
C8 C1 C2 C7 92.0(3) . . . . ?
C8 C1 C12 C13 160.2(2) . . . . ?
C8 C1 C12 C14 37.5(3) . . . . ?
C8 C1 C12 C15 -84.0(3) . . . . ?
C12 C1 C2 C3 42.7(3) . . . . ?
C12 C1 C2 C7 -140.8(2) . . . . ?
C12 C1 C8 C9 46.8(3) . . . . ?
C12 C1 C8 C10 164.9(2) . . . . ?
C12 C1 C8 C11 -76.7(3) . . . . ?
C16 C21 C22 C23 -178.5(2) . . . . ?
C16 C21 C26 C25 178.1(2) . . . . ?
C17 C16 C21 C22 -38.8(3) . . . . ?
C17 C16 C21 C26 143.9(2) . . . . ?
C17 C16 C27 C28 -166.2(2) . . . . ?
C17 C16 C27 C29 -47.6(3) . . . . ?
C17 C16 C27 C30 75.3(3) . . . . ?
C21 C16 C17 C18 -39.9(3) . . . . ?
C21 C16 C17 C19 -155.4(2) . . . . ?
C21 C16 C17 C20 83.1(3) . . . . ?
C21 C16 C27 C28 69.2(3) . . . . ?
C21 C16 C27 C29 -172.2(2) . . . . ?
C21 C16 C27 C30 -49.4(3) . . . . ?
C21 C22 C23 C24 0.3(4) . . . . ?
C22 C21 C26 C25 0.6(4) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 -1.3(4) . . . . ?
C24 C25 C26 C21 0.6(4) . . . . ?
C26 C21 C22 C23 -1.0(4) . . . . ?
C27 C16 C17 C18 -161.4(2) . . . . ?
C27 C16 C17 C19 83.1(3) . . . . ?
C27 C16 C17 C20 -38.4(3) . . . . ?
C27 C16 C21 C22 88.3(3) . . . . ?
C27 C16 C21 C26 -89.0(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg766_0m
_database_code_depnum_ccdc_archive 'CCDC 2044389'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H36 O Ru'
_chemical_formula_sum            'C25 H36 O Ru'
_chemical_formula_weight         453.61
_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'
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                   9.3633(8)
_cell_length_b                   11.1104(9)
_cell_length_c                   11.4477(9)
_cell_angle_alpha                91.329(4)
_cell_angle_beta                 102.082(4)
_cell_angle_gamma                112.349(4)
_cell_volume                     1070.07(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4884
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      1.83
_shelx_estimated_absorpt_T_max   0.964
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.744
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8358
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0294
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            37446
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         1.831
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4088
_reflns_number_total             4299
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.148
_refine_diff_density_min         -1.137
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.146
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0091P)²+2.2331P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0632
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C4(H4), C6(H6), C22(H22), C23(H23), C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C20(H20A,H20B,
 H20C), C21(H21A,H21B,H21C)
;
_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 0.22464(2) 0.15604(2) 0.37491(2) 0.01271(6) Uani 1 1 d . . . . .
O1 O 0.02231(19) 0.17068(16) 0.32352(14) 0.0124(3) Uani 1 1 d . . . . .
C1 C 0.1883(3) -0.0061(3) 0.4952(2) 0.0190(5) Uani 1 1 d . . . . .
H1 H 0.097273 -0.077931 0.505036 0.023 Uiso 1 1 calc R U . . .
C2 C 0.2687(3) -0.0201(3) 0.4051(2) 0.0187(5) Uani 1 1 d . . . . .
C3 C 0.4139(3) 0.0831(3) 0.4018(2) 0.0193(5) Uani 1 1 d . . . . .
H3 H 0.475729 0.071533 0.349828 0.023 Uiso 1 1 calc R U . . .
C4 C 0.4672(3) 0.2016(3) 0.4740(2) 0.0197(5) Uani 1 1 d . . . . .
H4 H 0.564483 0.270204 0.470253 0.024 Uiso 1 1 calc R U . . .
C5 C 0.3771(3) 0.2210(3) 0.5536(2) 0.0197(5) Uani 1 1 d . . . . .
C6 C 0.2418(3) 0.1101(3) 0.5671(2) 0.0189(5) Uani 1 1 d . . . . .
H6 H 0.188058 0.117068 0.627094 0.023 Uiso 1 1 calc R U . . .
C7 C 0.4333(3) 0.3485(3) 0.6316(2) 0.0257(6) Uani 1 1 d . . . . .
H7 H 0.514579 0.416898 0.598115 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5141(4) 0.3327(3) 0.7584(3) 0.0310(7) Uani 1 1 d . . . . .
H8A H 0.435336 0.268333 0.794084 0.047 Uiso 1 1 calc R U . . .
H8B H 0.559825 0.417170 0.808620 0.047 Uiso 1 1 calc R U . . .
H8C H 0.598544 0.302601 0.753388 0.047 Uiso 1 1 calc R U . . .
C9 C 0.3022(4) 0.3948(4) 0.6380(3) 0.0399(8) Uani 1 1 d . . . . .
H9A H 0.245825 0.397794 0.556444 0.060 Uiso 1 1 calc R U . . .
H9B H 0.348305 0.482430 0.682589 0.060 Uiso 1 1 calc R U . . .
H9C H 0.227490 0.333984 0.679186 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2041(4) -0.1450(3) 0.3228(2) 0.0278(6) Uani 1 1 d . . . . .
H10A H 0.251877 -0.130080 0.253249 0.042 Uiso 1 1 calc R U . . .
H10B H 0.088534 -0.174578 0.295384 0.042 Uiso 1 1 calc R U . . .
H10C H 0.229680 -0.212126 0.365940 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2582(3) 0.2417(2) 0.2229(2) 0.0127(5) Uani 1 1 d . . . . .
C12 C 0.1277(3) 0.2666(2) 0.1596(2) 0.0130(5) Uani 1 1 d . . . . .
C13 C -0.0165(3) 0.2236(2) 0.2145(2) 0.0136(5) Uani 1 1 d . . . . .
C14 C -0.1606(3) 0.1036(3) 0.1297(2) 0.0172(5) Uani 1 1 d . . . . .
C15 C -0.3130(3) 0.0586(3) 0.1762(2) 0.0232(6) Uani 1 1 d . . . . .
H15A H -0.359398 0.124316 0.165116 0.035 Uiso 1 1 calc R U . . .
H15B H -0.287506 0.048111 0.261847 0.035 Uiso 1 1 calc R U . . .
H15C H -0.389224 -0.025253 0.131337 0.035 Uiso 1 1 calc R U . . .
C16 C -0.2051(3) 0.1265(3) -0.0028(2) 0.0255(6) Uani 1 1 d . . . . .
H16A H -0.115871 0.138426 -0.039728 0.038 Uiso 1 1 calc R U . . .
H16B H -0.229051 0.205019 -0.006955 0.038 Uiso 1 1 calc R U . . .
H16C H -0.298613 0.050569 -0.045970 0.038 Uiso 1 1 calc R U . . .
C17 C -0.1112(3) -0.0134(3) 0.1270(2) 0.0211(5) Uani 1 1 d . . . . .
H17A H -0.191537 -0.084156 0.067349 0.032 Uiso 1 1 calc R U . . .
H17B H -0.102210 -0.044491 0.206512 0.032 Uiso 1 1 calc R U . . .
H17C H -0.008472 0.014018 0.105335 0.032 Uiso 1 1 calc R U . . .
C18 C -0.0495(3) 0.3471(3) 0.2565(2) 0.0188(5) Uani 1 1 d . . . . .
C19 C -0.1470(4) 0.3945(3) 0.1575(3) 0.0315(7) Uani 1 1 d . . . . .
H19A H -0.155093 0.473466 0.189935 0.047 Uiso 1 1 calc R U . . .
H19B H -0.253617 0.325743 0.128661 0.047 Uiso 1 1 calc R U . . .
H19C H -0.094368 0.414698 0.090609 0.047 Uiso 1 1 calc R U . . .
C20 C 0.1104(3) 0.4624(3) 0.3058(3) 0.0272(6) Uani 1 1 d . . . . .
H20A H 0.093683 0.530587 0.349976 0.041 Uiso 1 1 calc R U . . .
H20B H 0.157408 0.498214 0.238925 0.041 Uiso 1 1 calc R U . . .
H20C H 0.182312 0.431929 0.360020 0.041 Uiso 1 1 calc R U . . .
C21 C -0.1340(3) 0.3205(3) 0.3609(2) 0.0231(6) Uani 1 1 d . . . . .
H21A H -0.068607 0.299099 0.429089 0.035 Uiso 1 1 calc R U . . .
H21B H -0.237253 0.246830 0.334491 0.035 Uiso 1 1 calc R U . . .
H21C H -0.149922 0.398695 0.385426 0.035 Uiso 1 1 calc R U . . .
C22 C 0.1392(3) 0.3287(2) 0.0546(2) 0.0153(5) Uani 1 1 d . . . . .
H22 H 0.052936 0.348281 0.013280 0.018 Uiso 1 1 calc R U . . .
C23 C 0.2743(3) 0.3619(2) 0.0104(2) 0.0158(5) Uani 1 1 d . . . . .
H23 H 0.279529 0.402812 -0.061460 0.019 Uiso 1 1 calc R U . . .
C24 C 0.4019(3) 0.3356(2) 0.0704(2) 0.0155(5) Uani 1 1 d . . . . .
H24 H 0.494236 0.357575 0.039696 0.019 Uiso 1 1 calc R U . . .
C25 C 0.3938(3) 0.2772(2) 0.1756(2) 0.0143(5) Uani 1 1 d . . . . .
H25 H 0.482380 0.260584 0.216979 0.017 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 O1 1.9323(15) . ?
Ru1 C1 2.259(2) . ?
Ru1 C2 2.169(2) . ?
Ru1 C3 2.183(2) . ?
Ru1 C4 2.173(2) . ?
Ru1 C5 2.161(2) . ?
Ru1 C6 2.257(2) . ?
Ru1 C11 2.027(2) . ?
O1 C13 1.429(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.436(3) . ?
C1 C6 1.372(4) . ?
C2 C3 1.415(4) . ?
C2 C10 1.497(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.394(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.428(3) . ?
C5 C6 1.432(4) . ?
C5 C7 1.503(4) . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.537(4) . ?
C7 C9 1.514(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 C12 1.411(3) . ?
C11 C25 1.407(3) . ?
C12 C13 1.525(3) . ?
C12 C22 1.402(3) . ?
C13 C14 1.601(3) . ?
C13 C18 1.601(3) . ?
C14 C15 1.535(3) . ?
C14 C16 1.540(3) . ?
C14 C17 1.538(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.536(3) . ?
C18 C20 1.534(4) . ?
C18 C21 1.541(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C23 1.384(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(3) . ?
C25 H25 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ru1 C1 106.78(8) . . ?
O1 Ru1 C2 127.97(9) . . ?
O1 Ru1 C3 163.04(9) . . ?
O1 Ru1 C4 159.43(9) . . ?
O1 Ru1 C5 124.57(8) . . ?
O1 Ru1 C6 105.73(8) . . ?
O1 Ru1 C11 80.94(8) . . ?
C2 Ru1 C1 37.76(9) . . ?
C2 Ru1 C3 37.95(10) . . ?
C2 Ru1 C4 68.41(10) . . ?
C2 Ru1 C6 66.80(9) . . ?
C3 Ru1 C1 66.85(9) . . ?
C3 Ru1 C6 78.44(9) . . ?
C4 Ru1 C1 78.77(9) . . ?
C4 Ru1 C3 37.32(10) . . ?
C4 Ru1 C6 67.00(9) . . ?
C5 Ru1 C1 67.11(10) . . ?
C5 Ru1 C2 82.16(10) . . ?
C5 Ru1 C3 68.75(10) . . ?
C5 Ru1 C4 38.48(9) . . ?
C5 Ru1 C6 37.75(10) . . ?
C6 Ru1 C1 35.37(10) . . ?
C11 Ru1 C1 156.39(9) . . ?
C11 Ru1 C2 120.15(9) . . ?
C11 Ru1 C3 99.21(9) . . ?
C11 Ru1 C4 101.96(9) . . ?
C11 Ru1 C5 127.35(10) . . ?
C11 Ru1 C6 164.83(10) . . ?
C13 O1 Ru1 121.37(13) . . ?
Ru1 C1 H1 133.6 . . ?
C2 C1 Ru1 67.72(14) . . ?
C2 C1 H1 119.7 . . ?
C6 C1 Ru1 72.25(15) . . ?
C6 C1 H1 119.7 . . ?
C6 C1 C2 120.5(2) . . ?
C1 C2 Ru1 74.51(14) . . ?
C1 C2 C10 120.0(2) . . ?
C3 C2 Ru1 71.57(15) . . ?
C3 C2 C1 118.3(2) . . ?
C3 C2 C10 121.6(2) . . ?
C10 C2 Ru1 128.05(17) . . ?
Ru1 C3 H3 131.9 . . ?
C2 C3 Ru1 70.48(14) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 Ru1 70.93(14) . . ?
C4 C3 C2 120.7(2) . . ?
C4 C3 H3 119.7 . . ?
Ru1 C4 H4 131.1 . . ?
C3 C4 Ru1 71.75(14) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(2) . . ?
C5 C4 Ru1 70.29(14) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 Ru1 71.22(14) . . ?
C4 C5 C6 117.6(2) . . ?
C4 C5 C7 121.1(2) . . ?
C6 C5 Ru1 74.78(14) . . ?
C6 C5 C7 120.9(2) . . ?
C7 C5 Ru1 130.61(18) . . ?
Ru1 C6 H6 134.4 . . ?
C1 C6 Ru1 72.39(14) . . ?
C1 C6 C5 121.3(2) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 Ru1 67.46(13) . . ?
C5 C6 H6 119.3 . . ?
C5 C7 H7 108.2 . . ?
C5 C7 C8 108.4(2) . . ?
C5 C7 C9 113.7(2) . . ?
C8 C7 H7 108.2 . . ?
C9 C7 H7 108.2 . . ?
C9 C7 C8 110.0(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 . . ?
C2 C10 H10A 109.5 . . ?
C2 C10 H10B 109.5 . . ?
C2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 Ru1 114.38(16) . . ?
C25 C11 Ru1 127.53(17) . . ?
C25 C11 C12 118.1(2) . . ?
C11 C12 C13 115.47(19) . . ?
C22 C12 C11 119.3(2) . . ?
C22 C12 C13 125.2(2) . . ?
O1 C13 C12 107.79(18) . . ?
O1 C13 C14 104.77(19) . . ?
O1 C13 C18 104.31(18) . . ?
C12 C13 C14 109.90(19) . . ?
C12 C13 C18 111.0(2) . . ?
C18 C13 C14 118.27(19) . . ?
C15 C14 C13 113.0(2) . . ?
C15 C14 C16 107.5(2) . . ?
C15 C14 C17 107.0(2) . . ?
C16 C14 C13 115.4(2) . . ?
C17 C14 C13 108.02(19) . . ?
C17 C14 C16 105.4(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C13 115.2(2) . . ?
C19 C18 C21 107.5(2) . . ?
C20 C18 C13 108.75(19) . . ?
C20 C18 C19 107.2(2) . . ?
C20 C18 C21 105.9(2) . . ?
C21 C18 C13 111.8(2) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C12 C22 H22 119.5 . . ?
C23 C22 C12 121.0(2) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 120.3 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.3 . . ?
C11 C25 H25 119.1 . . ?
C24 C25 C11 121.9(2) . . ?
C24 C25 H25 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ru1 O1 C13 C12 -2.6(3) . . . . ?
Ru1 O1 C13 C14 114.44(16) . . . . ?
Ru1 O1 C13 C18 -120.61(16) . . . . ?
Ru1 C1 C2 C3 58.54(19) . . . . ?
Ru1 C1 C2 C10 -125.3(2) . . . . ?
Ru1 C1 C6 C5 -48.4(2) . . . . ?
Ru1 C2 C3 C4 52.2(2) . . . . ?
Ru1 C3 C4 C5 52.5(2) . . . . ?
Ru1 C4 C5 C6 60.64(19) . . . . ?
Ru1 C4 C5 C7 -126.7(2) . . . . ?
Ru1 C5 C6 C1 50.5(2) . . . . ?
Ru1 C5 C7 C8 169.7(2) . . . . ?
Ru1 C5 C7 C9 47.0(4) . . . . ?
Ru1 C11 C12 C13 -0.8(3) . . . . ?
Ru1 C11 C12 C22 178.39(19) . . . . ?
Ru1 C11 C25 C24 -179.89(19) . . . . ?
O1 C13 C14 C15 67.0(2) . . . . ?
O1 C13 C14 C16 -168.7(2) . . . . ?
O1 C13 C14 C17 -51.1(2) . . . . ?
O1 C13 C18 C19 -160.1(2) . . . . ?
O1 C13 C18 C20 79.6(2) . . . . ?
O1 C13 C18 C21 -37.0(3) . . . . ?
C1 C2 C3 Ru1 -60.05(19) . . . . ?
C1 C2 C3 C4 -7.9(3) . . . . ?
C2 C1 C6 Ru1 49.4(2) . . . . ?
C2 C1 C6 C5 1.0(4) . . . . ?
C2 C3 C4 Ru1 -52.0(2) . . . . ?
C2 C3 C4 C5 0.5(4) . . . . ?
C3 C4 C5 Ru1 -53.2(2) . . . . ?
C3 C4 C5 C6 7.5(3) . . . . ?
C3 C4 C5 C7 -179.9(2) . . . . ?
C4 C5 C6 Ru1 -58.78(19) . . . . ?
C4 C5 C6 C1 -8.3(3) . . . . ?
C4 C5 C7 C8 -99.0(3) . . . . ?
C4 C5 C7 C9 138.3(3) . . . . ?
C6 C1 C2 Ru1 -51.4(2) . . . . ?
C6 C1 C2 C3 7.1(3) . . . . ?
C6 C1 C2 C10 -176.7(2) . . . . ?
C6 C5 C7 C8 73.4(3) . . . . ?
C6 C5 C7 C9 -49.3(3) . . . . ?
C7 C5 C6 Ru1 128.6(2) . . . . ?
C7 C5 C6 C1 179.1(2) . . . . ?
C10 C2 C3 Ru1 123.9(2) . . . . ?
C10 C2 C3 C4 176.1(2) . . . . ?
C11 C12 C13 O1 2.0(3) . . . . ?
C11 C12 C13 C14 -111.6(2) . . . . ?
C11 C12 C13 C18 115.7(2) . . . . ?
C11 C12 C22 C23 2.1(4) . . . . ?
C12 C11 C25 C24 0.4(4) . . . . ?
C12 C13 C14 C15 -177.4(2) . . . . ?
C12 C13 C14 C16 -53.2(3) . . . . ?
C12 C13 C14 C17 64.4(2) . . . . ?
C12 C13 C18 C19 84.1(3) . . . . ?
C12 C13 C18 C20 -36.2(3) . . . . ?
C12 C13 C18 C21 -152.8(2) . . . . ?
C12 C22 C23 C24 -0.9(4) . . . . ?
C13 C12 C22 C23 -178.8(2) . . . . ?
C14 C13 C18 C19 -44.3(3) . . . . ?
C14 C13 C18 C20 -164.6(2) . . . . ?
C14 C13 C18 C21 78.9(3) . . . . ?
C18 C13 C14 C15 -48.6(3) . . . . ?
C18 C13 C14 C16 75.7(3) . . . . ?
C18 C13 C14 C17 -166.72(19) . . . . ?
C22 C12 C13 O1 -177.1(2) . . . . ?
C22 C12 C13 C14 69.3(3) . . . . ?
C22 C12 C13 C18 -63.5(3) . . . . ?
C22 C23 C24 C25 -0.6(4) . . . . ?
C23 C24 C25 C11 0.9(4) . . . . ?
C25 C11 C12 C13 179.0(2) . . . . ?
C25 C11 C12 C22 -1.8(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg896_0m
_database_code_depnum_ccdc_archive 'CCDC 2053860'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center, Wayne State University
United States of America
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27 H40 O Ru'
_chemical_formula_sum            'C27 H40 O Ru'
_chemical_formula_weight         481.66
_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'
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                   8.1664(4)
_cell_length_b                   10.4284(5)
_cell_length_c                   14.7777(7)
_cell_angle_alpha                106.093(2)
_cell_angle_beta                 98.321(2)
_cell_angle_gamma                93.777(2)
_cell_volume                     1189.00(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9837
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.592
_cell_measurement_theta_min      2.536
_shelx_estimated_absorpt_T_max   0.855
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    0.674
_exptl_absorpt_correction_T_max  0.6483
_exptl_absorpt_correction_T_min  0.6140
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0482 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.9471.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48194
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.146
_diffrn_reflns_theta_min         1.455
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_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           30.0
_diffrn_source_power             1.5
_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                7300
_reflns_number_total             8331
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     393
_refine_ls_number_reflns         8331
_refine_ls_number_restraints     174
_refine_ls_R_factor_all          0.0367
_refine_ls_R_factor_gt           0.0303
_refine_ls_restrained_S_all      1.090
_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)+(0.0363P)²+0.5965P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0762
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C12'-C10 \\sim C12-C10 \\sim C13-C10 \\sim C13'-C10 \\sim C11'-C10 \\sim
C11-C10 \\sim C16'-C14 \\sim C16-
 C14 \\sim C17'-C14 \\sim C17-C14 \\sim C15'-C14 \\sim C15-C14
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
C10 \\sim C11 \\sim C12 \\sim C13 \\sim C11' \\sim C12' \\sim C13': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
C14 \\sim C15 \\sim C16 \\sim C17 \\sim C15' \\sim C16' \\sim C17': within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Others
 Sof(C11')=Sof(H11D)=Sof(H11E)=Sof(H11F)=Sof(C12')=Sof(H12D)=Sof(H12E)=
 Sof(H12F)=Sof(C13')=Sof(H13D)=Sof(H13E)=Sof(H13F)=1-FVAR(1)
 Sof(C11)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(C12)=Sof(H12A)=Sof(H12B)=Sof(H12C)=
 Sof(C13)=Sof(H13A)=Sof(H13B)=Sof(H13C)=FVAR(1)
 Sof(C15')=Sof(H15D)=Sof(H15E)=Sof(H15F)=Sof(C16')=Sof(H16D)=Sof(H16E)=
 Sof(H16F)=Sof(C17')=Sof(H17D)=Sof(H17E)=Sof(H17F)=1-FVAR(2)
 Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(H15C)=Sof(C16)=Sof(H16A)=Sof(H16B)=Sof(H16C)=
 Sof(C17)=Sof(H17A)=Sof(H17B)=Sof(H17C)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C20(H20)
5.b Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,
 H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C11'(H11D,H11E,H11F),
 C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F), C15'(H15D,H15E,H15F), C16'(H16D,
 H16E,H16F), C17'(H17D,H17E,H17F)
;
_atom_sites_solution_hydrogens   mixed
_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 0.47105(2) 0.77079(2) 0.22161(2) 0.01419(4) Uani 1 1 d . . . . .
O1 O 0.41780(15) 0.58186(11) 0.19706(8) 0.0175(2) Uani 1 1 d . . . . .
C1 C 0.33612(19) 0.77485(15) 0.33034(11) 0.0141(3) Uani 1 1 d . . . . .
C2 C 0.2907(2) 0.88380(16) 0.40066(11) 0.0156(3) Uani 1 1 d . . . . .
C3 C 0.2004(2) 0.85978(17) 0.46840(11) 0.0172(3) Uani 1 1 d . . . . .
H3 H 0.171(3) 0.933(2) 0.5128(16) 0.021 Uiso 1 1 d . U . . .
C4 C 0.1526(2) 0.73131(17) 0.47141(11) 0.0187(3) Uani 1 1 d . . . . .
C5 C 0.1958(2) 0.62355(17) 0.40339(12) 0.0188(3) Uani 1 1 d . . . . .
H5 H 0.161(3) 0.537(2) 0.4055(16) 0.023 Uiso 1 1 d . U . . .
C6 C 0.2841(2) 0.64344(16) 0.33320(11) 0.0161(3) Uani 1 1 d . . . . .
C7 C 0.3337(2) 1.02808(17) 0.40504(14) 0.0217(3) Uani 1 1 d . . . . .
H7A H 0.442(3) 1.048(2) 0.4078(18) 0.033 Uiso 1 1 d . U . . .
H7B H 0.300(3) 1.092(2) 0.4610(18) 0.033 Uiso 1 1 d . U . . .
H7C H 0.281(3) 1.046(2) 0.3499(18) 0.033 Uiso 1 1 d . U . . .
C8 C 0.0533(3) 0.7092(2) 0.54508(15) 0.0267(4) Uani 1 1 d . . . . .
H8A H 0.053(3) 0.782(3) 0.592(2) 0.040 Uiso 1 1 d . U . . .
H8B H 0.066(3) 0.638(3) 0.564(2) 0.040 Uiso 1 1 d . U . . .
H8C H -0.053(4) 0.687(3) 0.519(2) 0.040 Uiso 1 1 d . U . . .
C9 C 0.3295(2) 0.52677(16) 0.25617(11) 0.0170(3) Uani 1 1 d . . . . .
C10 C 0.4614(2) 0.44485(17) 0.30143(13) 0.0243(4) Uani 1 1 d D U . . .
C14 C 0.1642(2) 0.44591(17) 0.18536(12) 0.0224(3) Uani 1 1 d D U . . .
C18 C 0.8705(3) 0.8539(3) 0.30017(15) 0.0311(4) Uani 1 1 d . . . . .
H18A H 0.850(3) 0.878(3) 0.366(2) 0.047 Uiso 1 1 d . U . . .
H18B H 0.960(4) 0.913(3) 0.296(2) 0.047 Uiso 1 1 d . U . . .
H18C H 0.908(4) 0.767(3) 0.285(2) 0.047 Uiso 1 1 d . U . . .
C19 C 0.7196(2) 0.86229(19) 0.23165(12) 0.0210(3) Uani 1 1 d . . . . .
C20 C 0.6795(2) 0.76911(18) 0.13875(12) 0.0205(3) Uani 1 1 d . . . . .
H20 H 0.754591 0.706265 0.116945 0.025 Uiso 1 1 calc R U . . .
C21 C 0.5299(2) 0.76978(17) 0.07948(12) 0.0185(3) Uani 1 1 d . . . . .
H21 H 0.495(3) 0.703(2) 0.0193(16) 0.022 Uiso 1 1 d . U . . .
C22 C 0.4163(2) 0.86462(17) 0.11109(12) 0.0174(3) Uani 1 1 d . . . . .
C23 C 0.4699(2) 0.97019(17) 0.19748(12) 0.0185(3) Uani 1 1 d . . . . .
H23 H 0.400(3) 1.031(2) 0.2168(16) 0.022 Uiso 1 1 d . U . . .
C24 C 0.6194(2) 0.96871(18) 0.25717(13) 0.0201(3) Uani 1 1 d . . . . .
H24 H 0.647(3) 1.031(2) 0.3181(17) 0.024 Uiso 1 1 d . U . . .
C25 C 0.2504(2) 0.85632(17) 0.04817(13) 0.0201(3) Uani 1 1 d . . . . .
H25 H 0.217(3) 0.764(2) 0.0161(16) 0.024 Uiso 1 1 d . U . . .
C26 C 0.2726(3) 0.9257(2) -0.02883(15) 0.0281(4) Uani 1 1 d . . . . .
H26A H 0.300(3) 1.019(3) -0.001(2) 0.042 Uiso 1 1 d . U . . .
H26B H 0.168(4) 0.913(3) -0.075(2) 0.042 Uiso 1 1 d . U . . .
H26C H 0.354(3) 0.888(3) -0.063(2) 0.042 Uiso 1 1 d . U . . .
C27 C 0.1163(2) 0.9127(2) 0.10433(16) 0.0275(4) Uani 1 1 d . . . . .
H27A H 0.109(3) 0.876(3) 0.153(2) 0.041 Uiso 1 1 d . U . . .
H27B H 0.007(3) 0.889(3) 0.063(2) 0.041 Uiso 1 1 d . U . . .
H27C H 0.137(3) 1.007(3) 0.1320(19) 0.041 Uiso 1 1 d . U . . .
C11 C 0.3797(9) 0.3392(6) 0.3417(6) 0.0285(12) Uani 0.587(19) 1 d D U P A 1
H11A H 0.310776 0.268900 0.289102 0.043 Uiso 0.587(19) 1 calc R U P A 1
H11B H 0.309826 0.382641 0.387241 0.043 Uiso 0.587(19) 1 calc R U P A 1
H11C H 0.466600 0.299096 0.374085 0.043 Uiso 0.587(19) 1 calc R U P A 1
C12 C 0.5660(13) 0.3694(10) 0.2294(8) 0.0318(17) Uani 0.587(19) 1 d D U P A 1
H12A H 0.492661 0.302337 0.176758 0.048 Uiso 0.587(19) 1 calc R U P A 1
H12B H 0.647473 0.324407 0.261428 0.048 Uiso 0.587(19) 1 calc R U P A 1
H12C H 0.624354 0.433340 0.204048 0.048 Uiso 0.587(19) 1 calc R U P A 1
C13 C 0.5829(8) 0.5435(6) 0.3838(5) 0.0296(12) Uani 0.587(19) 1 d D U P A 1
H13A H 0.631036 0.615163 0.361243 0.044 Uiso 0.587(19) 1 calc R U P A 1
H13B H 0.672015 0.495922 0.406654 0.044 Uiso 0.587(19) 1 calc R U P A 1
H13C H 0.523309 0.582651 0.436053 0.044 Uiso 0.587(19) 1 calc R U P A 1
C15 C 0.0793(10) 0.3333(7) 0.2180(5) 0.0321(18) Uani 0.350(9) 1 d D U P B 1
H15A H -0.022608 0.291839 0.172497 0.048 Uiso 0.350(9) 1 calc R U P B 1
H15B H 0.051223 0.371552 0.281534 0.048 Uiso 0.350(9) 1 calc R U P B 1
H15C H 0.155447 0.265078 0.220558 0.048 Uiso 0.350(9) 1 calc R U P B 1
C16 C 0.2090(11) 0.3728(8) 0.0870(5) 0.0272(16) Uani 0.350(9) 1 d D U P B 1
H16A H 0.272827 0.436776 0.064242 0.041 Uiso 0.350(9) 1 calc R U P B 1
H16B H 0.106500 0.335086 0.041066 0.041 Uiso 0.350(9) 1 calc R U P B 1
H16C H 0.275900 0.300245 0.093641 0.041 Uiso 0.350(9) 1 calc R U P B 1
C17 C 0.0421(8) 0.5415(6) 0.1680(7) 0.0274(16) Uani 0.350(9) 1 d D U P B 1
H17A H 0.098452 0.613891 0.149544 0.041 Uiso 0.350(9) 1 calc R U P B 1
H17B H -0.002705 0.579653 0.226492 0.041 Uiso 0.350(9) 1 calc R U P B 1
H17C H -0.049095 0.493316 0.116516 0.041 Uiso 0.350(9) 1 calc R U P B 1
C11' C 0.4126(14) 0.3757(13) 0.3738(9) 0.037(2) Uani 0.413(19) 1 d D U P A 2
H11D H 0.394116 0.443589 0.431117 0.055 Uiso 0.413(19) 1 calc R U P A 2
H11E H 0.502309 0.324506 0.391112 0.055 Uiso 0.413(19) 1 calc R U P A 2
H11F H 0.310178 0.314731 0.345516 0.055 Uiso 0.413(19) 1 calc R U P A 2
C12' C 0.5284(17) 0.3433(13) 0.2220(9) 0.029(2) Uani 0.413(19) 1 d D U P A 2
H12D H 0.561173 0.387949 0.176106 0.044 Uiso 0.413(19) 1 calc R U P A 2
H12E H 0.441310 0.269002 0.189146 0.044 Uiso 0.413(19) 1 calc R U P A 2
H12F H 0.625246 0.308287 0.250269 0.044 Uiso 0.413(19) 1 calc R U P A 2
C13' C 0.6139(11) 0.5480(8) 0.3559(9) 0.0336(19) Uani 0.413(19) 1 d D U P A 2
H13D H 0.697698 0.502778 0.386099 0.050 Uiso 0.413(19) 1 calc R U P A 2
H13E H 0.578407 0.619726 0.405087 0.050 Uiso 0.413(19) 1 calc R U P A 2
H13F H 0.661871 0.586502 0.310880 0.050 Uiso 0.413(19) 1 calc R U P A 2
C15' C 0.0260(5) 0.3937(4) 0.2317(2) 0.0307(10) Uani 0.650(9) 1 d D U P B 2
H15D H 0.072540 0.338419 0.270735 0.046 Uiso 0.650(9) 1 calc R U P B 2
H15E H -0.063578 0.339566 0.181497 0.046 Uiso 0.650(9) 1 calc R U P B 2
H15F H -0.018478 0.470063 0.272089 0.046 Uiso 0.650(9) 1 calc R U P B 2
C16' C 0.2004(6) 0.3311(5) 0.1048(3) 0.0314(10) Uani 0.650(9) 1 d D U P B 2
H16D H 0.103088 0.304211 0.053673 0.047 Uiso 0.650(9) 1 calc R U P B 2
H16E H 0.225168 0.254744 0.128909 0.047 Uiso 0.650(9) 1 calc R U P B 2
H16F H 0.296463 0.360224 0.079649 0.047 Uiso 0.650(9) 1 calc R U P B 2
C17' C 0.0816(5) 0.5456(4) 0.1367(3) 0.0266(8) Uani 0.650(9) 1 d D U P B 2
H17D H 0.063799 0.626000 0.185857 0.040 Uiso 0.650(9) 1 calc R U P B 2
H17E H -0.025594 0.502546 0.097603 0.040 Uiso 0.650(9) 1 calc R U P B 2
H17F H 0.154689 0.571185 0.096006 0.040 Uiso 0.650(9) 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
Ru1 O1 1.9099(12) . ?
Ru1 C1 2.0684(15) . ?
Ru1 C19 2.1518(17) . ?
Ru1 C20 2.2344(17) . ?
Ru1 C21 2.2189(16) . ?
Ru1 C22 2.1347(16) . ?
Ru1 C23 2.2055(17) . ?
Ru1 C24 2.2109(18) . ?
O1 C9 1.4211(19) . ?
C1 C2 1.422(2) . ?
C1 C6 1.421(2) . ?
C2 C3 1.392(2) . ?
C2 C7 1.504(2) . ?
C3 H3 0.93(2) . ?
C3 C4 1.385(2) . ?
C4 C5 1.388(2) . ?
C4 C8 1.505(2) . ?
C5 H5 0.94(2) . ?
C5 C6 1.398(2) . ?
C6 C9 1.525(2) . ?
C7 H7A 0.89(3) . ?
C7 H7B 1.00(3) . ?
C7 H7C 0.93(3) . ?
C8 H8A 0.88(3) . ?
C8 H8B 0.87(3) . ?
C8 H8C 0.88(3) . ?
C9 C10 1.602(2) . ?
C9 C14 1.606(2) . ?
C10 C11 1.547(4) . ?
C10 C12 1.540(5) . ?
C10 C13 1.532(5) . ?
C10 C11' 1.528(6) . ?
C10 C12' 1.540(6) . ?
C10 C13' 1.552(6) . ?
C14 C15 1.548(5) . ?
C14 C16 1.550(6) . ?
C14 C17 1.501(5) . ?
C14 C15' 1.545(3) . ?
C14 C16' 1.515(4) . ?
C14 C17' 1.555(4) . ?
C18 H18A 0.98(3) . ?
C18 H18B 0.94(3) . ?
C18 H18C 0.95(3) . ?
C18 C19 1.502(3) . ?
C19 C20 1.423(2) . ?
C19 C24 1.421(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(2) . ?
C21 H21 0.96(2) . ?
C21 C22 1.431(2) . ?
C22 C23 1.424(2) . ?
C22 C25 1.511(2) . ?
C23 H23 0.90(2) . ?
C23 C24 1.402(2) . ?
C24 H24 0.94(2) . ?
C25 H25 0.95(2) . ?
C25 C26 1.533(3) . ?
C25 C27 1.520(3) . ?
C26 H26A 0.94(3) . ?
C26 H26B 0.99(3) . ?
C26 H26C 0.94(3) . ?
C27 H27A 0.91(3) . ?
C27 H27B 0.98(3) . ?
C27 H27C 0.95(3) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C11' H11D 0.9800 . ?
C11' H11E 0.9800 . ?
C11' H11F 0.9800 . ?
C12' H12D 0.9800 . ?
C12' H12E 0.9800 . ?
C12' H12F 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16' H16D 0.9800 . ?
C16' H16E 0.9800 . ?
C16' H16F 0.9800 . ?
C17' H17D 0.9800 . ?
C17' H17E 0.9800 . ?
C17' H17F 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
O1 Ru1 C1 81.32(5) . . ?
O1 Ru1 C19 122.91(6) . . ?
O1 Ru1 C20 99.43(6) . . ?
O1 Ru1 C21 98.40(6) . . ?
O1 Ru1 C22 120.85(6) . . ?
O1 Ru1 C23 158.30(6) . . ?
O1 Ru1 C24 160.34(6) . . ?
C1 Ru1 C19 128.47(6) . . ?
C1 Ru1 C20 162.96(6) . . ?
C1 Ru1 C21 160.43(6) . . ?
C1 Ru1 C22 125.94(6) . . ?
C1 Ru1 C23 106.56(6) . . ?
C1 Ru1 C24 107.56(6) . . ?
C19 Ru1 C20 37.80(6) . . ?
C19 Ru1 C21 68.01(6) . . ?
C19 Ru1 C23 68.38(7) . . ?
C19 Ru1 C24 38.00(7) . . ?
C21 Ru1 C20 36.58(6) . . ?
C22 Ru1 C19 82.96(6) . . ?
C22 Ru1 C20 68.35(6) . . ?
C22 Ru1 C21 38.31(6) . . ?
C22 Ru1 C23 38.27(6) . . ?
C22 Ru1 C24 68.69(6) . . ?
C23 Ru1 C20 78.99(7) . . ?
C23 Ru1 C21 67.30(6) . . ?
C23 Ru1 C24 37.03(6) . . ?
C24 Ru1 C20 66.87(7) . . ?
C24 Ru1 C21 79.10(6) . . ?
C9 O1 Ru1 122.42(9) . . ?
C2 C1 Ru1 131.38(12) . . ?
C6 C1 Ru1 111.86(11) . . ?
C6 C1 C2 116.76(14) . . ?
C1 C2 C7 122.67(15) . . ?
C3 C2 C1 120.36(15) . . ?
C3 C2 C7 116.96(14) . . ?
C2 C3 H3 118.6(14) . . ?
C4 C3 C2 122.40(15) . . ?
C4 C3 H3 119.0(14) . . ?
C3 C4 C5 118.13(15) . . ?
C3 C4 C8 120.89(16) . . ?
C5 C4 C8 120.97(16) . . ?
C4 C5 H5 117.4(14) . . ?
C4 C5 C6 121.20(15) . . ?
C6 C5 H5 121.4(14) . . ?
C1 C6 C9 116.61(14) . . ?
C5 C6 C1 121.14(14) . . ?
C5 C6 C9 122.25(14) . . ?
C2 C7 H7A 112.2(16) . . ?
C2 C7 H7B 112.8(14) . . ?
C2 C7 H7C 110.4(15) . . ?
H7A C7 H7B 107(2) . . ?
H7A C7 H7C 106(2) . . ?
H7B C7 H7C 108(2) . . ?
C4 C8 H8A 113.5(18) . . ?
C4 C8 H8B 117.6(18) . . ?
C4 C8 H8C 110.0(18) . . ?
H8A C8 H8B 113(2) . . ?
H8A C8 H8C 104(2) . . ?
H8B C8 H8C 96(2) . . ?
O1 C9 C6 107.68(13) . . ?
O1 C9 C10 103.85(13) . . ?
O1 C9 C14 103.99(12) . . ?
C6 C9 C10 111.15(13) . . ?
C6 C9 C14 110.17(13) . . ?
C10 C9 C14 118.99(13) . . ?
C11 C10 C9 113.2(3) . . ?
C12 C10 C9 112.9(5) . . ?
C12 C10 C11 106.6(5) . . ?
C13 C10 C9 109.0(3) . . ?
C13 C10 C11 107.7(3) . . ?
C13 C10 C12 107.1(4) . . ?
C11' C10 C9 119.1(4) . . ?
C11' C10 C12' 109.5(7) . . ?
C11' C10 C13' 105.3(4) . . ?
C12' C10 C9 110.5(7) . . ?
C12' C10 C13' 105.0(6) . . ?
C13' C10 C9 106.4(3) . . ?
C15 C14 C9 114.7(3) . . ?
C15 C14 C16 104.7(4) . . ?
C16 C14 C9 109.6(3) . . ?
C17 C14 C9 110.3(3) . . ?
C17 C14 C15 110.4(4) . . ?
C17 C14 C16 106.9(4) . . ?
C15' C14 C9 116.82(18) . . ?
C15' C14 C17' 104.5(2) . . ?
C16' C14 C9 113.0(2) . . ?
C16' C14 C15' 108.7(2) . . ?
C16' C14 C17' 105.8(3) . . ?
C17' C14 C9 107.02(18) . . ?
H18A C18 H18B 109(2) . . ?
H18A C18 H18C 109(2) . . ?
H18B C18 H18C 106(2) . . ?
C19 C18 H18A 111.4(17) . . ?
C19 C18 H18B 109.1(18) . . ?
C19 C18 H18C 112.5(17) . . ?
C18 C19 Ru1 126.33(14) . . ?
C20 C19 Ru1 74.25(10) . . ?
C20 C19 C18 120.95(16) . . ?
C24 C19 Ru1 73.26(10) . . ?
C24 C19 C18 120.05(16) . . ?
C24 C19 C20 118.91(16) . . ?
Ru1 C20 H20 134.5 . . ?
C19 C20 Ru1 67.95(9) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 Ru1 71.11(9) . . ?
C21 C20 C19 120.18(16) . . ?
C21 C20 H20 119.9 . . ?
Ru1 C21 H21 128.8(13) . . ?
C20 C21 Ru1 72.31(10) . . ?
C20 C21 H21 121.9(13) . . ?
C20 C21 C22 120.50(16) . . ?
C22 C21 Ru1 67.66(9) . . ?
C22 C21 H21 117.4(13) . . ?
C21 C22 Ru1 74.03(9) . . ?
C21 C22 C25 119.15(15) . . ?
C23 C22 Ru1 73.56(9) . . ?
C23 C22 C21 118.35(15) . . ?
C23 C22 C25 122.30(15) . . ?
C25 C22 Ru1 127.34(11) . . ?
Ru1 C23 H23 126.3(14) . . ?
C22 C23 Ru1 68.17(9) . . ?
C22 C23 H23 118.7(15) . . ?
C24 C23 Ru1 71.70(10) . . ?
C24 C23 C22 120.36(16) . . ?
C24 C23 H23 120.4(15) . . ?
Ru1 C24 H24 125.9(14) . . ?
C19 C24 Ru1 68.75(10) . . ?
C19 C24 H24 118.5(14) . . ?
C23 C24 Ru1 71.27(10) . . ?
C23 C24 C19 120.29(16) . . ?
C23 C24 H24 120.7(14) . . ?
C22 C25 H25 106.8(14) . . ?
C22 C25 C26 109.55(15) . . ?
C22 C25 C27 112.92(15) . . ?
C26 C25 H25 107.0(14) . . ?
C27 C25 H25 108.8(14) . . ?
C27 C25 C26 111.55(16) . . ?
C25 C26 H26A 110.6(17) . . ?
C25 C26 H26B 111.0(16) . . ?
C25 C26 H26C 109.8(17) . . ?
H26A C26 H26B 107(2) . . ?
H26A C26 H26C 111(2) . . ?
H26B C26 H26C 108(2) . . ?
C25 C27 H27A 111.4(17) . . ?
C25 C27 H27B 110.1(16) . . ?
C25 C27 H27C 112.2(16) . . ?
H27A C27 H27B 106(2) . . ?
H27A C27 H27C 107(2) . . ?
H27B C27 H27C 110(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C11' H11D 109.5 . . ?
C10 C11' H11E 109.5 . . ?
C10 C11' H11F 109.5 . . ?
H11D C11' H11E 109.5 . . ?
H11D C11' H11F 109.5 . . ?
H11E C11' H11F 109.5 . . ?
C10 C12' H12D 109.5 . . ?
C10 C12' H12E 109.5 . . ?
C10 C12' H12F 109.5 . . ?
H12D C12' H12E 109.5 . . ?
H12D C12' H12F 109.5 . . ?
H12E C12' H12F 109.5 . . ?
C10 C13' H13D 109.5 . . ?
C10 C13' H13E 109.5 . . ?
C10 C13' H13F 109.5 . . ?
H13D C13' H13E 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C14 C15' H15D 109.5 . . ?
C14 C15' H15E 109.5 . . ?
C14 C15' H15F 109.5 . . ?
H15D C15' H15E 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
C14 C16' H16D 109.5 . . ?
C14 C16' H16E 109.5 . . ?
C14 C16' H16F 109.5 . . ?
H16D C16' H16E 109.5 . . ?
H16D C16' H16F 109.5 . . ?
H16E C16' H16F 109.5 . . ?
C14 C17' H17D 109.5 . . ?
C14 C17' H17E 109.5 . . ?
C14 C17' H17F 109.5 . . ?
H17D C17' H17E 109.5 . . ?
H17D C17' H17F 109.5 . . ?
H17E C17' H17F 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 O1 C9 C6 2.62(17) . . . . ?
Ru1 O1 C9 C10 -115.32(12) . . . . ?
Ru1 O1 C9 C14 119.52(11) . . . . ?
Ru1 C1 C2 C3 -178.74(12) . . . . ?
Ru1 C1 C2 C7 2.4(2) . . . . ?
Ru1 C1 C6 C5 177.88(13) . . . . ?
Ru1 C1 C6 C9 -2.19(18) . . . . ?
Ru1 C19 C20 C21 50.23(15) . . . . ?
Ru1 C19 C24 C23 -51.24(15) . . . . ?
Ru1 C20 C21 C22 49.39(14) . . . . ?
Ru1 C21 C22 C23 60.73(13) . . . . ?
Ru1 C21 C22 C25 -124.25(15) . . . . ?
Ru1 C22 C23 C24 51.20(15) . . . . ?
Ru1 C22 C25 C26 -173.50(13) . . . . ?
Ru1 C22 C25 C27 61.5(2) . . . . ?
Ru1 C23 C24 C19 50.11(15) . . . . ?
O1 C9 C10 C11 -161.1(3) . . . . ?
O1 C9 C10 C12 -39.9(5) . . . . ?
O1 C9 C10 C13 79.0(4) . . . . ?
O1 C9 C10 C11' 177.2(7) . . . . ?
O1 C9 C10 C12' -54.8(6) . . . . ?
O1 C9 C10 C13' 58.6(6) . . . . ?
O1 C9 C14 C15 157.5(4) . . . . ?
O1 C9 C14 C16 40.1(4) . . . . ?
O1 C9 C14 C17 -77.2(5) . . . . ?
O1 C9 C14 C15' -169.8(2) . . . . ?
O1 C9 C14 C16' 62.9(3) . . . . ?
O1 C9 C14 C17' -53.2(2) . . . . ?
C1 C2 C3 C4 0.7(2) . . . . ?
C1 C6 C9 O1 0.0(2) . . . . ?
C1 C6 C9 C10 113.12(16) . . . . ?
C1 C6 C9 C14 -112.80(16) . . . . ?
C2 C1 C6 C5 -1.3(2) . . . . ?
C2 C1 C6 C9 178.58(14) . . . . ?
C2 C3 C4 C5 -0.6(2) . . . . ?
C2 C3 C4 C8 -179.30(17) . . . . ?
C3 C4 C5 C6 -0.5(3) . . . . ?
C4 C5 C6 C1 1.5(3) . . . . ?
C4 C5 C6 C9 -178.46(16) . . . . ?
C5 C6 C9 O1 179.92(15) . . . . ?
C5 C6 C9 C10 -67.0(2) . . . . ?
C5 C6 C9 C14 67.1(2) . . . . ?
C6 C1 C2 C3 0.3(2) . . . . ?
C6 C1 C2 C7 -178.58(15) . . . . ?
C6 C9 C10 C11 83.4(4) . . . . ?
C6 C9 C10 C12 -155.4(5) . . . . ?
C6 C9 C10 C13 -36.5(4) . . . . ?
C6 C9 C10 C11' 61.7(7) . . . . ?
C6 C9 C10 C12' -170.3(6) . . . . ?
C6 C9 C10 C13' -56.9(6) . . . . ?
C6 C9 C14 C15 -87.4(4) . . . . ?
C6 C9 C14 C16 155.3(4) . . . . ?
C6 C9 C14 C17 37.9(5) . . . . ?
C6 C9 C14 C15' -54.7(3) . . . . ?
C6 C9 C14 C16' 178.0(3) . . . . ?
C6 C9 C14 C17' 61.9(2) . . . . ?
C7 C2 C3 C4 179.62(16) . . . . ?
C8 C4 C5 C6 178.23(17) . . . . ?
C10 C9 C14 C15 42.6(4) . . . . ?
C10 C9 C14 C16 -74.7(4) . . . . ?
C10 C9 C14 C17 168.0(4) . . . . ?
C10 C9 C14 C15' 75.3(3) . . . . ?
C10 C9 C14 C16' -52.0(3) . . . . ?
C10 C9 C14 C17' -168.1(2) . . . . ?
C14 C9 C10 C11 -46.2(4) . . . . ?
C14 C9 C10 C12 75.1(5) . . . . ?
C14 C9 C10 C13 -166.1(4) . . . . ?
C14 C9 C10 C11' -67.8(7) . . . . ?
C14 C9 C10 C12' 60.1(6) . . . . ?
C14 C9 C10 C13' 173.5(6) . . . . ?
C18 C19 C20 Ru1 123.27(19) . . . . ?
C18 C19 C20 C21 173.51(18) . . . . ?
C18 C19 C24 Ru1 -122.73(18) . . . . ?
C18 C19 C24 C23 -173.97(18) . . . . ?
C19 C20 C21 Ru1 -48.85(15) . . . . ?
C19 C20 C21 C22 0.5(3) . . . . ?
C20 C19 C24 Ru1 60.66(15) . . . . ?
C20 C19 C24 C23 9.4(3) . . . . ?
C20 C21 C22 Ru1 -51.44(15) . . . . ?
C20 C21 C22 C23 9.3(2) . . . . ?
C20 C21 C22 C25 -175.69(15) . . . . ?
C21 C22 C23 Ru1 -60.98(13) . . . . ?
C21 C22 C23 C24 -9.8(2) . . . . ?
C21 C22 C25 C26 -81.82(19) . . . . ?
C21 C22 C25 C27 153.20(16) . . . . ?
C22 C23 C24 Ru1 -49.64(14) . . . . ?
C22 C23 C24 C19 0.5(3) . . . . ?
C23 C22 C25 C26 93.0(2) . . . . ?
C23 C22 C25 C27 -32.0(2) . . . . ?
C24 C19 C20 Ru1 -60.15(15) . . . . ?
C24 C19 C20 C21 -9.9(3) . . . . ?
C25 C22 C23 Ru1 124.16(15) . . . . ?
C25 C22 C23 C24 175.36(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg_zn_lakshani_0m
_database_code_depnum_ccdc_archive 'CCDC 2044387'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H54 O3 Zn'
_chemical_formula_sum            'C34 H54 O3 Zn'
_chemical_formula_weight         576.14
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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                   10.0341(11)
_cell_length_b                   23.577(3)
_cell_length_c                   13.7200(17)
_cell_angle_alpha                90
_cell_angle_beta                 106.953(4)
_cell_angle_gamma                90
_cell_volume                     3104.8(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      30.03
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   0.922
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.822
_exptl_absorpt_correction_T_max  0.9223
_exptl_absorpt_correction_T_min  0.8866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.233
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1170
_diffrn_reflns_av_unetI/netI     0.1005
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            49080
_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         30.033
_diffrn_reflns_theta_min         1.776
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5384
_reflns_number_total             9080
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.445
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.091
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         9080
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0477
_refine_ls_restrained_S_all      1.001
_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)+(0.0287P)²+0.7383P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.1019
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B)
2.b Aromatic/amide H refined with riding coordinates:
 C7(H7), C22(H22), C25(H25), C00(H00), C23(H23), C24(H24), C6(H6), C4(H4),
 C3(H3), C5(H5)
2.c Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C19(H19A,H19B,H19C), C28(H28A,H28B,H28C), C27(H27A,H27B,
 H27C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C13(H13A,H13B,H13C), C12(H12A,
 H12B,H12C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C20(H20A,H20B,H20C),
 C18(H18A,H18B,H18C)
;
_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
Zn1 Zn 0.40136(3) 0.69278(2) 0.63076(2) 0.01212(7) Uani 1 1 d . . . . .
O2 O 0.41863(15) 0.69516(7) 0.50206(12) 0.0128(3) Uani 1 1 d . . . . .
O1 O 0.38470(16) 0.68119(6) 0.75774(12) 0.0145(4) Uani 1 1 d . . . . .
O3 O 0.39759(18) 0.78149(6) 0.63628(13) 0.0180(4) Uani 1 1 d . . . . .
C7 C 0.6439(2) 0.63203(10) 0.79969(18) 0.0159(5) Uani 1 1 d . . . . .
H7 H 0.628095 0.670432 0.778537 0.019 Uiso 1 1 calc R U . . .
C22 C 0.1658(2) 0.64312(10) 0.46276(17) 0.0138(5) Uani 1 1 d . . . . .
H22 H 0.179950 0.681249 0.485858 0.017 Uiso 1 1 calc R U . . .
C25 C 0.2412(2) 0.56050(9) 0.39496(18) 0.0149(5) Uani 1 1 d . . . . .
H25 H 0.307252 0.541086 0.369704 0.018 Uiso 1 1 calc R U . . .
C21 C 0.2695(2) 0.61622(9) 0.43018(17) 0.0116(5) Uani 1 1 d . . . . .
C29 C 0.3265(2) 0.63717(10) 0.23198(18) 0.0175(5) Uani 1 1 d . . . . .
H29A H 0.241161 0.617886 0.234702 0.026 Uiso 1 1 calc R U . . .
H29B H 0.399932 0.609034 0.236353 0.026 Uiso 1 1 calc R U . . .
H29C H 0.308492 0.658052 0.167682 0.026 Uiso 1 1 calc R U . . .
C00 C 0.0429(2) 0.61604(11) 0.46252(18) 0.0177(5) Uani 1 1 d . . . . .
H00 H -0.025593 0.635782 0.484674 0.021 Uiso 1 1 calc R U . . .
C19 C 0.5330(2) 0.57337(10) 0.55680(18) 0.0167(5) Uani 1 1 d . . . . .
H19A H 0.463454 0.543756 0.529917 0.025 Uiso 1 1 calc R U . . .
H19B H 0.504984 0.595904 0.607553 0.025 Uiso 1 1 calc R U . . .
H19C H 0.623730 0.555769 0.588742 0.025 Uiso 1 1 calc R U . . .
C2 C 0.5395(2) 0.60288(10) 0.82679(17) 0.0136(5) Uani 1 1 d . . . . .
C16 C 0.4029(2) 0.65014(9) 0.43158(18) 0.0121(5) Uani 1 1 d . . . . .
C1 C 0.4027(2) 0.63465(10) 0.82467(18) 0.0127(5) Uani 1 1 d . . . . .
C23 C 0.0198(2) 0.56041(11) 0.43012(19) 0.0198(6) Uani 1 1 d . . . . .
H23 H -0.063146 0.541375 0.431308 0.024 Uiso 1 1 calc R U . . .
C28 C 0.2549(2) 0.72259(10) 0.30725(18) 0.0161(5) Uani 1 1 d . . . . .
H28A H 0.240829 0.742167 0.242006 0.024 Uiso 1 1 calc R U . . .
H28B H 0.279750 0.750311 0.362859 0.024 Uiso 1 1 calc R U . . .
H28C H 0.168840 0.703079 0.307630 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1197(2) 0.53283(10) 0.39586(18) 0.0186(6) Uani 1 1 d . . . . .
H24 H 0.104715 0.494705 0.372839 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2663(2) 0.59490(10) 0.78519(18) 0.0153(5) Uani 1 1 d . . . . .
C27 C 0.4990(2) 0.71281(10) 0.3110(2) 0.0202(6) Uani 1 1 d . . . . .
H27A H 0.574789 0.686723 0.310307 0.030 Uiso 1 1 calc R U . . .
H27B H 0.530732 0.739012 0.368597 0.030 Uiso 1 1 calc R U . . .
H27C H 0.471687 0.734401 0.247210 0.030 Uiso 1 1 calc R U . . .
C6 C 0.7707(2) 0.60702(11) 0.80241(19) 0.0205(6) Uani 1 1 d . . . . .
H6 H 0.839498 0.628393 0.783525 0.025 Uiso 1 1 calc R U . . .
C33 C 0.4496(3) 0.81765(10) 0.56960(19) 0.0189(5) Uani 1 1 d . . . . .
H33A H 0.410998 0.805629 0.497721 0.023 Uiso 1 1 calc R U . . .
H33B H 0.552549 0.815819 0.588236 0.023 Uiso 1 1 calc R U . . .
C8 C 0.2784(2) 0.55794(10) 0.69586(19) 0.0182(5) Uani 1 1 d . . . . .
H8A H 0.351963 0.529641 0.720855 0.027 Uiso 1 1 calc R U . . .
H8B H 0.301343 0.581948 0.644702 0.027 Uiso 1 1 calc R U . . .
H8C H 0.189501 0.538677 0.665061 0.027 Uiso 1 1 calc R U . . .
C14 C 0.4781(2) 0.61968(10) 1.02490(18) 0.0190(5) Uani 1 1 d . . . . .
H14A H 0.561753 0.599974 1.019794 0.029 Uiso 1 1 calc R U . . .
H14B H 0.404214 0.591931 1.021813 0.029 Uiso 1 1 calc R U . . .
H14C H 0.499522 0.640265 1.089686 0.029 Uiso 1 1 calc R U . . .
C4 C 0.6954(3) 0.52122(11) 0.86111(19) 0.0219(6) Uani 1 1 d . . . . .
H4 H 0.712323 0.482871 0.882384 0.026 Uiso 1 1 calc R U . . .
C13 C 0.5428(2) 0.70746(10) 0.95327(18) 0.0168(5) Uani 1 1 d . . . . .
H13A H 0.552517 0.726515 1.018465 0.025 Uiso 1 1 calc R U . . .
H13B H 0.517141 0.735334 0.897946 0.025 Uiso 1 1 calc R U . . .
H13C H 0.631440 0.689595 0.954476 0.025 Uiso 1 1 calc R U . . .
C3 C 0.5699(2) 0.54648(10) 0.85907(19) 0.0172(5) Uani 1 1 d . . . . .
H3 H 0.502696 0.525169 0.879988 0.021 Uiso 1 1 calc R U . . .
C17 C 0.5437(2) 0.61216(10) 0.46907(18) 0.0145(5) Uani 1 1 d . . . . .
C26 C 0.3736(2) 0.67883(9) 0.32182(18) 0.0133(5) Uani 1 1 d . . . . .
C11 C 0.4288(2) 0.66191(10) 0.93593(18) 0.0141(5) Uani 1 1 d . . . . .
C12 C 0.2987(2) 0.69313(11) 0.94676(18) 0.0192(5) Uani 1 1 d . . . . .
H12A H 0.324256 0.716002 1.009104 0.029 Uiso 1 1 calc R U . . .
H12B H 0.227726 0.665313 0.950341 0.029 Uiso 1 1 calc R U . . .
H12C H 0.261557 0.717897 0.887701 0.029 Uiso 1 1 calc R U . . .
C9 C 0.1337(2) 0.63137(11) 0.7415(2) 0.0221(6) Uani 1 1 d . . . . .
H9A H 0.148005 0.657025 0.689206 0.033 Uiso 1 1 calc R U . . .
H9B H 0.115209 0.653640 0.796428 0.033 Uiso 1 1 calc R U . . .
H9C H 0.054170 0.606507 0.711149 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2321(3) 0.55463(11) 0.8637(2) 0.0215(6) Uani 1 1 d . . . . .
H10A H 0.152323 0.530746 0.829328 0.032 Uiso 1 1 calc R U . . .
H10B H 0.209332 0.577082 0.916815 0.032 Uiso 1 1 calc R U . . .
H10C H 0.313016 0.530568 0.894709 0.032 Uiso 1 1 calc R U . . .
C20 C 0.5802(2) 0.57422(10) 0.38899(19) 0.0188(5) Uani 1 1 d . . . . .
H20A H 0.660687 0.550439 0.422370 0.028 Uiso 1 1 calc R U . . .
H20B H 0.602790 0.598090 0.337500 0.028 Uiso 1 1 calc R U . . .
H20C H 0.500357 0.550001 0.356168 0.028 Uiso 1 1 calc R U . . .
C5 C 0.7964(3) 0.55127(11) 0.8325(2) 0.0231(6) Uani 1 1 d . . . . .
H5 H 0.882098 0.533779 0.833512 0.028 Uiso 1 1 calc R U . . .
C18 C 0.6725(2) 0.65013(10) 0.5147(2) 0.0201(6) Uani 1 1 d . . . . .
H18A H 0.755148 0.626243 0.540695 0.030 Uiso 1 1 calc R U . . .
H18B H 0.657702 0.672795 0.570497 0.030 Uiso 1 1 calc R U . . .
H18C H 0.686109 0.675423 0.461706 0.030 Uiso 1 1 calc R U . . .
C30 C 0.3426(3) 0.81579(10) 0.70318(19) 0.0206(6) Uani 1 1 d . . . . .
H30A H 0.377979 0.802389 0.774474 0.025 Uiso 1 1 calc R U . . .
H30B H 0.239477 0.814434 0.681998 0.025 Uiso 1 1 calc R U . . .
C31 C 0.3936(3) 0.87540(11) 0.6928(2) 0.0251(6) Uani 1 1 d . . . . .
H31A H 0.485985 0.882190 0.742376 0.030 Uiso 1 1 calc R U . . .
H31B H 0.327029 0.904102 0.703263 0.030 Uiso 1 1 calc R U . . .
C32 C 0.4023(3) 0.87700(10) 0.5842(2) 0.0245(6) Uani 1 1 d . . . . .
H32A H 0.310412 0.885427 0.535231 0.029 Uiso 1 1 calc R U . . .
H32B H 0.470732 0.905606 0.576485 0.029 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
Zn1 O2 1.8247(16) . ?
Zn1 O1 1.8186(16) . ?
Zn1 O3 2.0936(15) . ?
O2 C16 1.413(3) . ?
O1 C1 1.408(3) . ?
O3 C33 1.454(3) . ?
O3 C30 1.448(3) . ?
C7 H7 0.9500 . ?
C7 C2 1.390(3) . ?
C7 C6 1.393(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.399(3) . ?
C22 C00 1.388(3) . ?
C25 H25 0.9500 . ?
C25 C21 1.400(3) . ?
C25 C24 1.386(3) . ?
C21 C16 1.555(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C26 1.539(3) . ?
C00 H00 0.9500 . ?
C00 C23 1.383(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C19 C17 1.540(3) . ?
C2 C1 1.557(3) . ?
C2 C3 1.407(3) . ?
C16 C17 1.625(3) . ?
C16 C26 1.598(3) . ?
C1 C15 1.616(3) . ?
C1 C11 1.606(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.387(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C26 1.544(3) . ?
C24 H24 0.9500 . ?
C15 C8 1.537(3) . ?
C15 C9 1.551(3) . ?
C15 C10 1.548(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C26 1.535(3) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C32 1.510(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C11 1.541(3) . ?
C4 H4 0.9500 . ?
C4 C3 1.386(3) . ?
C4 C5 1.384(4) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C11 1.536(3) . ?
C3 H3 0.9500 . ?
C17 C20 1.541(3) . ?
C17 C18 1.546(3) . ?
C11 C12 1.543(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 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 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C5 H5 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.517(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?

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 Zn1 O3 90.69(7) . . ?
O1 Zn1 O2 173.12(7) . . ?
O1 Zn1 O3 96.19(7) . . ?
C16 O2 Zn1 128.01(14) . . ?
C1 O1 Zn1 135.36(14) . . ?
C33 O3 Zn1 123.32(14) . . ?
C30 O3 Zn1 126.52(14) . . ?
C30 O3 C33 110.16(17) . . ?
C2 C7 H7 118.8 . . ?
C2 C7 C6 122.5(2) . . ?
C6 C7 H7 118.8 . . ?
C21 C22 H22 118.9 . . ?
C00 C22 H22 118.9 . . ?
C00 C22 C21 122.3(2) . . ?
C21 C25 H25 119.0 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C21 121.9(2) . . ?
C22 C21 C25 116.2(2) . . ?
C22 C21 C16 118.7(2) . . ?
C25 C21 C16 125.0(2) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
C22 C00 H00 119.9 . . ?
C23 C00 C22 120.2(2) . . ?
C23 C00 H00 119.9 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
C7 C2 C1 119.1(2) . . ?
C7 C2 C3 116.1(2) . . ?
C3 C2 C1 124.7(2) . . ?
O2 C16 C21 108.59(17) . . ?
O2 C16 C17 106.49(17) . . ?
O2 C16 C26 106.25(17) . . ?
C21 C16 C17 112.75(18) . . ?
C21 C16 C26 106.57(18) . . ?
C26 C16 C17 115.82(18) . . ?
O1 C1 C2 109.37(18) . . ?
O1 C1 C15 107.35(18) . . ?
O1 C1 C11 105.21(17) . . ?
C2 C1 C15 112.53(18) . . ?
C2 C1 C11 106.04(18) . . ?
C11 C1 C15 115.99(18) . . ?
C00 C23 H23 120.5 . . ?
C00 C23 C24 119.0(2) . . ?
C24 C23 H23 120.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
C25 C24 C23 120.5(2) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C8 C15 C1 109.89(18) . . ?
C8 C15 C9 105.31(19) . . ?
C8 C15 C10 107.0(2) . . ?
C9 C15 C1 110.80(19) . . ?
C10 C15 C1 117.4(2) . . ?
C10 C15 C9 105.66(19) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
C7 C6 H6 120.0 . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 H6 120.0 . . ?
O3 C33 H33A 110.5 . . ?
O3 C33 H33B 110.5 . . ?
O3 C33 C32 106.0(2) . . ?
H33A C33 H33B 108.7 . . ?
C32 C33 H33A 110.5 . . ?
C32 C33 H33B 110.5 . . ?
C15 C8 H8A 109.5 . . ?
C15 C8 H8B 109.5 . . ?
C15 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C5 C4 C3 120.7(2) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(2) . . ?
C4 C3 H3 119.2 . . ?
C19 C17 C16 108.78(18) . . ?
C19 C17 C20 107.32(19) . . ?
C19 C17 C18 105.56(19) . . ?
C20 C17 C16 117.36(19) . . ?
C20 C17 C18 106.29(19) . . ?
C18 C17 C16 110.85(18) . . ?
C29 C26 C16 114.43(18) . . ?
C29 C26 C28 106.12(19) . . ?
C28 C26 C16 109.14(18) . . ?
C27 C26 C29 108.94(19) . . ?
C27 C26 C16 112.43(19) . . ?
C27 C26 C28 105.18(18) . . ?
C14 C11 C1 114.84(19) . . ?
C14 C11 C12 108.48(19) . . ?
C13 C11 C1 109.56(18) . . ?
C13 C11 C14 106.07(19) . . ?
C13 C11 C12 105.32(19) . . ?
C12 C11 C1 111.99(19) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C9 H9A 109.5 . . ?
C15 C9 H9B 109.5 . . ?
C15 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 H10A 109.5 . . ?
C15 C10 H10B 109.5 . . ?
C15 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C6 C5 C4 119.0(2) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O3 C30 H30A 110.8 . . ?
O3 C30 H30B 110.8 . . ?
O3 C30 C31 104.9(2) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.8 . . ?
C31 C30 H30B 110.8 . . ?
C30 C31 H31A 111.1 . . ?
C30 C31 H31B 111.1 . . ?
C30 C31 C32 103.5(2) . . ?
H31A C31 H31B 109.0 . . ?
C32 C31 H31A 111.1 . . ?
C32 C31 H31B 111.1 . . ?
C33 C32 C31 102.6(2) . . ?
C33 C32 H32A 111.3 . . ?
C33 C32 H32B 111.3 . . ?
C31 C32 H32A 111.3 . . ?
C31 C32 H32B 111.3 . . ?
H32A C32 H32B 109.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Zn1 O2 C16 C21 45.4(2) . . . . ?
Zn1 O2 C16 C17 -76.3(2) . . . . ?
Zn1 O2 C16 C26 159.68(13) . . . . ?
Zn1 O1 C1 C2 44.5(3) . . . . ?
Zn1 O1 C1 C15 -77.9(2) . . . . ?
Zn1 O1 C1 C11 158.02(15) . . . . ?
Zn1 O3 C33 C32 169.25(15) . . . . ?
Zn1 O3 C30 C31 167.92(15) . . . . ?
O2 C16 C17 C19 79.8(2) . . . . ?
O2 C16 C17 C20 -158.19(19) . . . . ?
O2 C16 C17 C18 -35.8(2) . . . . ?
O2 C16 C26 C29 -169.23(18) . . . . ?
O2 C16 C26 C28 -50.5(2) . . . . ?
O2 C16 C26 C27 65.8(2) . . . . ?
O1 C1 C15 C8 80.1(2) . . . . ?
O1 C1 C15 C9 -35.9(2) . . . . ?
O1 C1 C15 C10 -157.39(19) . . . . ?
O1 C1 C11 C14 -169.30(18) . . . . ?
O1 C1 C11 C13 -50.1(2) . . . . ?
O1 C1 C11 C12 66.4(2) . . . . ?
O3 Zn1 O2 C16 -167.09(17) . . . . ?
O3 Zn1 O1 C1 -166.2(2) . . . . ?
O3 C33 C32 C31 28.3(2) . . . . ?
O3 C30 C31 C32 30.5(2) . . . . ?
C7 C2 C1 O1 23.3(3) . . . . ?
C7 C2 C1 C15 142.5(2) . . . . ?
C7 C2 C1 C11 -89.7(2) . . . . ?
C7 C2 C3 C4 -1.6(3) . . . . ?
C7 C6 C5 C4 -1.0(4) . . . . ?
C22 C21 C16 O2 22.6(3) . . . . ?
C22 C21 C16 C17 140.3(2) . . . . ?
C22 C21 C16 C26 -91.5(2) . . . . ?
C22 C00 C23 C24 -1.5(4) . . . . ?
C25 C21 C16 O2 -159.9(2) . . . . ?
C25 C21 C16 C17 -42.1(3) . . . . ?
C25 C21 C16 C26 86.0(3) . . . . ?
C21 C22 C00 C23 0.5(4) . . . . ?
C21 C25 C24 C23 1.4(4) . . . . ?
C21 C16 C17 C19 -39.2(2) . . . . ?
C21 C16 C17 C20 82.8(2) . . . . ?
C21 C16 C17 C18 -154.84(19) . . . . ?
C21 C16 C26 C29 -53.5(2) . . . . ?
C21 C16 C26 C28 65.2(2) . . . . ?
C21 C16 C26 C27 -178.53(18) . . . . ?
C00 C22 C21 C25 1.3(3) . . . . ?
C00 C22 C21 C16 179.1(2) . . . . ?
C00 C23 C24 C25 0.5(4) . . . . ?
C2 C7 C6 C5 0.2(4) . . . . ?
C2 C1 C15 C8 -40.3(3) . . . . ?
C2 C1 C15 C9 -156.29(19) . . . . ?
C2 C1 C15 C10 82.2(2) . . . . ?
C2 C1 C11 C14 -53.5(2) . . . . ?
C2 C1 C11 C13 65.8(2) . . . . ?
C2 C1 C11 C12 -177.77(18) . . . . ?
C1 C2 C3 C4 -178.5(2) . . . . ?
C24 C25 C21 C22 -2.3(3) . . . . ?
C24 C25 C21 C16 -179.9(2) . . . . ?
C15 C1 C11 C14 72.2(2) . . . . ?
C15 C1 C11 C13 -168.53(19) . . . . ?
C15 C1 C11 C12 -52.1(3) . . . . ?
C6 C7 C2 C1 178.2(2) . . . . ?
C6 C7 C2 C3 1.0(3) . . . . ?
C33 O3 C30 C31 -13.1(3) . . . . ?
C3 C2 C1 O1 -159.8(2) . . . . ?
C3 C2 C1 C15 -40.6(3) . . . . ?
C3 C2 C1 C11 87.2(3) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C17 C16 C26 C29 72.8(2) . . . . ?
C17 C16 C26 C28 -168.51(18) . . . . ?
C17 C16 C26 C27 -52.2(3) . . . . ?
C26 C16 C17 C19 -162.33(18) . . . . ?
C26 C16 C17 C20 -40.3(3) . . . . ?
C26 C16 C17 C18 82.0(2) . . . . ?
C11 C1 C15 C8 -162.67(19) . . . . ?
C11 C1 C15 C9 81.4(2) . . . . ?
C11 C1 C15 C10 -40.1(3) . . . . ?
C5 C4 C3 C2 0.9(4) . . . . ?
C30 O3 C33 C32 -9.7(3) . . . . ?
C30 C31 C32 C33 -35.8(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg445_3
_database_code_depnum_ccdc_archive 'CCDC 2053859'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center, Wayne State University
United States of America
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H70 Fe O4'
_chemical_formula_sum            'C42 H70 Fe O4'
_chemical_formula_weight         694.83
_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'
Fe Fe 0.3463 0.8444 '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'

_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                   10.4095(5)
_cell_length_b                   14.9890(7)
_cell_length_c                   25.9262(11)
_cell_angle_alpha                90
_cell_angle_beta                 96.890(2)
_cell_angle_gamma                90
_cell_volume                     4016.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.85
_cell_measurement_theta_min      1.58
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  0.9796
_exptl_absorpt_correction_T_min  0.9599
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prisms
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0805
_diffrn_reflns_av_unetI/netI     0.0975
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            27137
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        24.854
_diffrn_reflns_theta_max         24.854
_diffrn_reflns_theta_min         1.582
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_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                4350
_reflns_number_total             6872
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.426
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         6872
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1070
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0373P)²+1.8418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.1063
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C7(H7), C36(H36), C39(H39), C42(H42)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C11(H11A,H11B,H11C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C38(H38A,H38B,H38C),
 C41(H41A,H41B,H41C)
;
_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
Fe1 Fe 0.43314(4) 0.19073(3) 0.14882(2) 0.01534(13) Uani 1 1 d . . . . .
O1 O 0.49703(18) 0.21551(13) 0.08697(7) 0.0173(5) Uani 1 1 d . . . . .
O2 O 0.33690(19) 0.06147(14) 0.12529(8) 0.0234(5) Uani 1 1 d . . . . .
O3 O 0.24407(19) 0.25380(15) 0.14027(8) 0.0257(6) Uani 1 1 d . . . . .
O4 O 0.46332(18) 0.18334(14) 0.22051(7) 0.0178(5) Uani 1 1 d . . . . .
C1 C 0.5563(3) 0.2688(2) 0.05242(12) 0.0165(7) Uani 1 1 d . . . . .
C2 C 0.6743(3) 0.21597(19) 0.03598(11) 0.0149(7) Uani 1 1 d . . . . .
C3 C 0.7014(3) 0.1314(2) 0.05712(11) 0.0165(7) Uani 1 1 d . . . . .
H3 H 0.643326 0.106304 0.078764 0.020 Uiso 1 1 calc R U . . .
C4 C 0.8095(3) 0.0825(2) 0.04785(12) 0.0181(7) Uani 1 1 d . . . . .
C5 C 0.8929(3) 0.1181(2) 0.01561(12) 0.0216(8) Uani 1 1 d . . . . .
H5 H 0.967244 0.085308 0.008911 0.026 Uiso 1 1 calc R U . . .
C6 C 0.8692(3) 0.2015(2) -0.00712(12) 0.0221(8) Uani 1 1 d . . . . .
C7 C 0.7609(3) 0.2490(2) 0.00330(12) 0.0191(8) Uani 1 1 d . . . . .
H7 H 0.744898 0.305874 -0.012300 0.023 Uiso 1 1 calc R U . . .
C8 C 0.9609(3) 0.2408(2) -0.04201(14) 0.0329(9) Uani 1 1 d . . . . .
H8A H 1.013204 0.287474 -0.023190 0.049 Uiso 1 1 calc R U . . .
H8B H 0.911146 0.266541 -0.072925 0.049 Uiso 1 1 calc R U . . .
H8C H 1.017854 0.193806 -0.052531 0.049 Uiso 1 1 calc R U . . .
C9 C 0.8357(3) -0.0078(2) 0.07318(13) 0.0279(9) Uani 1 1 d . . . . .
H9A H 0.769726 -0.020528 0.096134 0.042 Uiso 1 1 calc R U . . .
H9B H 0.921392 -0.007477 0.093517 0.042 Uiso 1 1 calc R U . . .
H9C H 0.833048 -0.053958 0.046273 0.042 Uiso 1 1 calc R U . . .
C10 C 0.6115(3) 0.3564(2) 0.08387(12) 0.0174(7) Uani 1 1 d . . . . .
C11 C 0.6401(3) 0.4375(2) 0.05094(12) 0.0234(8) Uani 1 1 d . . . . .
H11A H 0.677742 0.485245 0.073740 0.035 Uiso 1 1 calc R U . . .
H11B H 0.559476 0.458556 0.031304 0.035 Uiso 1 1 calc R U . . .
H11C H 0.701241 0.420368 0.026751 0.035 Uiso 1 1 calc R U . . .
C12 C 0.7384(3) 0.3329(2) 0.11784(12) 0.0199(8) Uani 1 1 d . . . . .
H12A H 0.808024 0.326516 0.095817 0.030 Uiso 1 1 calc R U . . .
H12B H 0.727552 0.276654 0.136103 0.030 Uiso 1 1 calc R U . . .
H12C H 0.760364 0.380551 0.143255 0.030 Uiso 1 1 calc R U . . .
C13 C 0.5182(3) 0.3890(2) 0.12217(12) 0.0224(8) Uani 1 1 d . . . . .
H13A H 0.549071 0.446072 0.137422 0.034 Uiso 1 1 calc R U . . .
H13B H 0.515143 0.344768 0.149828 0.034 Uiso 1 1 calc R U . . .
H13C H 0.431331 0.396843 0.103510 0.034 Uiso 1 1 calc R U . . .
C14 C 0.4502(3) 0.2831(2) 0.00316(11) 0.0169(7) Uani 1 1 d . . . . .
C15 C 0.3360(3) 0.3400(2) 0.01666(12) 0.0230(8) Uani 1 1 d . . . . .
H15A H 0.306595 0.317762 0.048788 0.034 Uiso 1 1 calc R U . . .
H15B H 0.264911 0.336390 -0.011684 0.034 Uiso 1 1 calc R U . . .
H15C H 0.363776 0.402266 0.021479 0.034 Uiso 1 1 calc R U . . .
C16 C 0.3938(3) 0.1905(2) -0.01257(12) 0.0253(8) Uani 1 1 d . . . . .
H16A H 0.464640 0.148599 -0.015775 0.038 Uiso 1 1 calc R U . . .
H16B H 0.339101 0.195105 -0.045971 0.038 Uiso 1 1 calc R U . . .
H16C H 0.341880 0.169106 0.014021 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4977(3) 0.3226(2) -0.04592(11) 0.0210(8) Uani 1 1 d . . . . .
H17A H 0.542519 0.379103 -0.037203 0.031 Uiso 1 1 calc R U . . .
H17B H 0.423438 0.333314 -0.072201 0.031 Uiso 1 1 calc R U . . .
H17C H 0.557274 0.280655 -0.059645 0.031 Uiso 1 1 calc R U . . .
C18 C 0.2484(3) 0.0098(2) 0.15235(14) 0.0284(9) Uani 1 1 d . . . . .
H18A H 0.157778 0.021430 0.137613 0.034 Uiso 1 1 calc R U . . .
H18B H 0.258463 0.025210 0.189744 0.034 Uiso 1 1 calc R U . . .
C19 C 0.2834(4) -0.0878(2) 0.14481(14) 0.0392(10) Uani 1 1 d . . . . .
H19A H 0.206022 -0.122569 0.130906 0.047 Uiso 1 1 calc R U . . .
H19B H 0.321159 -0.114729 0.178079 0.047 Uiso 1 1 calc R U . . .
C20 C 0.3825(4) -0.0855(2) 0.10586(15) 0.0399(10) Uani 1 1 d . . . . .
H20A H 0.471142 -0.095572 0.123435 0.048 Uiso 1 1 calc R U . . .
H20B H 0.362815 -0.131332 0.078556 0.048 Uiso 1 1 calc R U . . .
C21 C 0.3691(3) 0.0066(2) 0.08328(13) 0.0340(9) Uani 1 1 d . . . . .
H21A H 0.451164 0.026485 0.071242 0.041 Uiso 1 1 calc R U . . .
H21B H 0.299626 0.008639 0.053663 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2054(3) 0.3144(2) 0.17944(13) 0.0272(8) Uani 1 1 d . . . . .
H22A H 0.217236 0.377150 0.169092 0.033 Uiso 1 1 calc R U . . .
H22B H 0.257763 0.303759 0.213339 0.033 Uiso 1 1 calc R U . . .
C23 C 0.0631(3) 0.2952(2) 0.18311(14) 0.0321(9) Uani 1 1 d . . . . .
H23A H 0.007615 0.344230 0.167586 0.039 Uiso 1 1 calc R U . . .
H23B H 0.047235 0.287007 0.219706 0.039 Uiso 1 1 calc R U . . .
C24 C 0.0371(3) 0.2085(2) 0.15211(14) 0.0312(9) Uani 1 1 d . . . . .
H24A H 0.058680 0.155306 0.174055 0.037 Uiso 1 1 calc R U . . .
H24B H -0.054134 0.204644 0.136253 0.037 Uiso 1 1 calc R U . . .
C25 C 0.1282(3) 0.2191(2) 0.11142(12) 0.0259(8) Uani 1 1 d . . . . .
H25A H 0.144799 0.160989 0.095294 0.031 Uiso 1 1 calc R U . . .
H25B H 0.092807 0.261246 0.083929 0.031 Uiso 1 1 calc R U . . .
C26 C 0.5398(3) 0.1562(2) 0.26578(11) 0.0174(7) Uani 1 1 d . . . . .
C27 C 0.6300(3) 0.0755(2) 0.25018(12) 0.0227(8) Uani 1 1 d . . . . .
C28 C 0.6785(3) 0.0908(3) 0.19737(13) 0.0380(10) Uani 1 1 d . . . . .
H28A H 0.604816 0.091095 0.170044 0.057 Uiso 1 1 calc R U . . .
H28B H 0.738337 0.042889 0.190649 0.057 Uiso 1 1 calc R U . . .
H28C H 0.723454 0.148320 0.197651 0.057 Uiso 1 1 calc R U . . .
C29 C 0.5473(3) -0.0099(2) 0.24347(13) 0.0323(9) Uani 1 1 d . . . . .
H29A H 0.530445 -0.031745 0.277649 0.049 Uiso 1 1 calc R U . . .
H29B H 0.593809 -0.055706 0.226108 0.049 Uiso 1 1 calc R U . . .
H29C H 0.464985 0.003389 0.222374 0.049 Uiso 1 1 calc R U . . .
C30 C 0.7503(3) 0.0541(2) 0.28888(13) 0.0312(9) Uani 1 1 d . . . . .
H30A H 0.809294 0.105283 0.291373 0.047 Uiso 1 1 calc R U . . .
H30B H 0.794497 0.001768 0.276741 0.047 Uiso 1 1 calc R U . . .
H30C H 0.723628 0.041602 0.323145 0.047 Uiso 1 1 calc R U . . .
C31 C 0.6111(3) 0.2434(2) 0.29136(12) 0.0209(8) Uani 1 1 d . . . . .
C32 C 0.7104(3) 0.2806(2) 0.25766(14) 0.0339(9) Uani 1 1 d . . . . .
H32A H 0.783521 0.239232 0.258403 0.051 Uiso 1 1 calc R U . . .
H32B H 0.741389 0.338697 0.271249 0.051 Uiso 1 1 calc R U . . .
H32C H 0.669544 0.287501 0.221811 0.051 Uiso 1 1 calc R U . . .
C33 C 0.5088(3) 0.3167(2) 0.29351(13) 0.0325(9) Uani 1 1 d . . . . .
H33A H 0.470877 0.331681 0.258144 0.049 Uiso 1 1 calc R U . . .
H33B H 0.549409 0.369829 0.310340 0.049 Uiso 1 1 calc R U . . .
H33C H 0.440664 0.295196 0.313435 0.049 Uiso 1 1 calc R U . . .
C34 C 0.6794(3) 0.2336(2) 0.34703(12) 0.0311(9) Uani 1 1 d . . . . .
H34A H 0.615731 0.217805 0.370437 0.047 Uiso 1 1 calc R U . . .
H34B H 0.720994 0.290178 0.358218 0.047 Uiso 1 1 calc R U . . .
H34C H 0.745087 0.186586 0.347932 0.047 Uiso 1 1 calc R U . . .
C35 C 0.4465(3) 0.1221(2) 0.30423(11) 0.0163(7) Uani 1 1 d . . . . .
C36 C 0.3140(3) 0.1380(2) 0.29271(12) 0.0231(8) Uani 1 1 d . . . . .
H36 H 0.283656 0.167893 0.261295 0.028 Uiso 1 1 calc R U . . .
C37 C 0.2242(3) 0.1113(2) 0.32577(13) 0.0287(9) Uani 1 1 d . . . . .
C38 C 0.0826(3) 0.1326(3) 0.31214(15) 0.0523(12) Uani 1 1 d . . . . .
H38A H 0.069687 0.197199 0.313981 0.078 Uiso 1 1 calc R U . . .
H38B H 0.032434 0.102666 0.336737 0.078 Uiso 1 1 calc R U . . .
H38C H 0.053699 0.111641 0.276840 0.078 Uiso 1 1 calc R U . . .
C39 C 0.2689(3) 0.0660(2) 0.37083(13) 0.0280(9) Uani 1 1 d . . . . .
H39 H 0.208967 0.047155 0.393484 0.034 Uiso 1 1 calc R U . . .
C40 C 0.3984(3) 0.0476(2) 0.38357(12) 0.0222(8) Uani 1 1 d . . . . .
C41 C 0.4460(3) -0.0018(2) 0.43295(13) 0.0353(9) Uani 1 1 d . . . . .
H41A H 0.438992 0.036930 0.462926 0.053 Uiso 1 1 calc R U . . .
H41B H 0.536627 -0.019053 0.432302 0.053 Uiso 1 1 calc R U . . .
H41C H 0.393337 -0.055431 0.435674 0.053 Uiso 1 1 calc R U . . .
C42 C 0.4854(3) 0.0766(2) 0.35079(12) 0.0210(8) Uani 1 1 d . . . . .
H42 H 0.574937 0.065156 0.360173 0.025 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
Fe1 O1 1.8458(19) . ?
Fe1 O2 2.232(2) . ?
Fe1 O3 2.171(2) . ?
Fe1 O4 1.8509(19) . ?
O1 C1 1.398(3) . ?
O2 C18 1.448(4) . ?
O2 C21 1.436(4) . ?
O3 C22 1.455(4) . ?
O3 C25 1.439(3) . ?
O4 C26 1.397(3) . ?
C1 C2 1.563(4) . ?
C1 C10 1.614(4) . ?
C1 C14 1.600(4) . ?
C2 C3 1.396(4) . ?
C2 C7 1.399(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 C5 1.383(4) . ?
C4 C9 1.515(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.391(4) . ?
C6 C7 1.387(4) . ?
C6 C8 1.511(4) . ?
C7 H7 0.9500 . ?
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 C11 1.534(4) . ?
C10 C12 1.538(4) . ?
C10 C13 1.549(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.537(4) . ?
C14 C16 1.542(4) . ?
C14 C17 1.538(4) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.529(5) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.500(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.523(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.534(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 C25 1.509(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.613(4) . ?
C26 C31 1.607(4) . ?
C26 C35 1.558(4) . ?
C27 C28 1.532(4) . ?
C27 C29 1.541(5) . ?
C27 C30 1.541(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.535(4) . ?
C31 C33 1.536(4) . ?
C31 C34 1.538(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.396(4) . ?
C35 C42 1.404(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.400(4) . ?
C37 C38 1.508(4) . ?
C37 C39 1.383(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39 0.9500 . ?
C39 C40 1.376(4) . ?
C40 C41 1.510(4) . ?
C40 C42 1.384(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Fe1 O2 97.70(8) . . ?
O1 Fe1 O3 103.92(8) . . ?
O1 Fe1 O4 148.10(9) . . ?
O3 Fe1 O2 88.76(8) . . ?
O4 Fe1 O2 103.83(9) . . ?
O4 Fe1 O3 99.85(8) . . ?
C1 O1 Fe1 154.72(18) . . ?
C18 O2 Fe1 128.53(18) . . ?
C21 O2 Fe1 124.49(18) . . ?
C21 O2 C18 106.3(2) . . ?
C22 O3 Fe1 121.61(17) . . ?
C25 O3 Fe1 126.10(19) . . ?
C25 O3 C22 107.7(2) . . ?
C26 O4 Fe1 150.68(18) . . ?
O1 C1 C2 107.8(2) . . ?
O1 C1 C10 107.4(2) . . ?
O1 C1 C14 105.8(2) . . ?
C2 C1 C10 107.9(2) . . ?
C2 C1 C14 109.9(2) . . ?
C14 C1 C10 117.7(2) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 C7 116.4(3) . . ?
C7 C2 C1 124.7(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 C2 122.8(3) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C9 120.3(3) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C9 120.9(3) . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.7(3) . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C8 120.7(3) . . ?
C7 C6 C5 119.0(3) . . ?
C7 C6 C8 120.2(3) . . ?
C2 C7 H7 118.9 . . ?
C6 C7 C2 122.3(3) . . ?
C6 C7 H7 118.9 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C1 116.3(2) . . ?
C11 C10 C12 106.8(2) . . ?
C11 C10 C13 106.6(2) . . ?
C12 C10 C1 109.4(2) . . ?
C12 C10 C13 105.5(2) . . ?
C13 C10 C1 111.6(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C1 111.8(2) . . ?
C15 C14 C16 106.2(2) . . ?
C15 C14 C17 108.0(2) . . ?
C16 C14 C1 107.2(2) . . ?
C17 C14 C1 116.9(2) . . ?
C17 C14 C16 106.1(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O2 C18 H18A 110.5 . . ?
O2 C18 H18B 110.5 . . ?
O2 C18 C19 106.0(3) . . ?
H18A C18 H18B 108.7 . . ?
C19 C18 H18A 110.5 . . ?
C19 C18 H18B 110.5 . . ?
C18 C19 H19A 110.8 . . ?
C18 C19 H19B 110.8 . . ?
C18 C19 C20 104.7(3) . . ?
H19A C19 H19B 108.9 . . ?
C20 C19 H19A 110.8 . . ?
C20 C19 H19B 110.8 . . ?
C19 C20 H20A 111.0 . . ?
C19 C20 H20B 111.0 . . ?
H20A C20 H20B 109.0 . . ?
C21 C20 C19 103.9(3) . . ?
C21 C20 H20A 111.0 . . ?
C21 C20 H20B 111.0 . . ?
O2 C21 C20 104.5(3) . . ?
O2 C21 H21A 110.8 . . ?
O2 C21 H21B 110.8 . . ?
C20 C21 H21A 110.8 . . ?
C20 C21 H21B 110.8 . . ?
H21A C21 H21B 108.9 . . ?
O3 C22 H22A 110.5 . . ?
O3 C22 H22B 110.5 . . ?
O3 C22 C23 106.2(2) . . ?
H22A C22 H22B 108.7 . . ?
C23 C22 H22A 110.5 . . ?
C23 C22 H22B 110.5 . . ?
C22 C23 H23A 111.0 . . ?
C22 C23 H23B 111.0 . . ?
C22 C23 C24 103.8(3) . . ?
H23A C23 H23B 109.0 . . ?
C24 C23 H23A 111.0 . . ?
C24 C23 H23B 111.0 . . ?
C23 C24 H24A 111.6 . . ?
C23 C24 H24B 111.6 . . ?
H24A C24 H24B 109.4 . . ?
C25 C24 C23 101.0(3) . . ?
C25 C24 H24A 111.6 . . ?
C25 C24 H24B 111.6 . . ?
O3 C25 C24 103.4(2) . . ?
O3 C25 H25A 111.1 . . ?
O3 C25 H25B 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.0 . . ?
O4 C26 C27 107.3(2) . . ?
O4 C26 C31 107.4(2) . . ?
O4 C26 C35 107.3(2) . . ?
C31 C26 C27 117.3(2) . . ?
C35 C26 C27 109.9(2) . . ?
C35 C26 C31 107.2(2) . . ?
C28 C27 C26 112.1(3) . . ?
C28 C27 C29 105.3(3) . . ?
C28 C27 C30 106.5(3) . . ?
C29 C27 C26 108.5(2) . . ?
C29 C27 C30 107.5(3) . . ?
C30 C27 C26 116.4(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C26 111.7(3) . . ?
C32 C31 C33 106.1(3) . . ?
C32 C31 C34 107.6(3) . . ?
C33 C31 C26 107.9(2) . . ?
C33 C31 C34 106.2(3) . . ?
C34 C31 C26 116.7(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C26 118.9(3) . . ?
C36 C35 C42 116.2(3) . . ?
C42 C35 C26 124.9(3) . . ?
C35 C36 H36 118.8 . . ?
C35 C36 C37 122.4(3) . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 120.1(3) . . ?
C39 C37 C36 118.4(3) . . ?
C39 C37 C38 121.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39 119.3 . . ?
C40 C39 C37 121.5(3) . . ?
C40 C39 H39 119.3 . . ?
C39 C40 C41 121.0(3) . . ?
C39 C40 C42 118.9(3) . . ?
C42 C40 C41 120.1(3) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C35 C42 H42 118.7 . . ?
C40 C42 C35 122.6(3) . . ?
C40 C42 H42 118.7 . . ?

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
Fe1 O1 C1 C2 125.2(4) . . . . ?
Fe1 O1 C1 C10 9.2(5) . . . . ?
Fe1 O1 C1 C14 -117.2(4) . . . . ?
Fe1 O2 C18 C19 -141.6(2) . . . . ?
Fe1 O2 C21 C20 131.9(2) . . . . ?
Fe1 O3 C22 C23 -141.7(2) . . . . ?
Fe1 O3 C25 C24 119.3(2) . . . . ?
Fe1 O4 C26 C27 -22.1(5) . . . . ?
Fe1 O4 C26 C31 104.9(4) . . . . ?
Fe1 O4 C26 C35 -140.2(3) . . . . ?
O1 Fe1 O4 C26 -45.9(5) . . . . ?
O1 C1 C2 C3 -0.9(4) . . . . ?
O1 C1 C2 C7 -177.3(3) . . . . ?
O1 C1 C10 C11 -160.6(2) . . . . ?
O1 C1 C10 C12 78.3(3) . . . . ?
O1 C1 C10 C13 -38.0(3) . . . . ?
O1 C1 C14 C15 67.5(3) . . . . ?
O1 C1 C14 C16 -48.6(3) . . . . ?
O1 C1 C14 C17 -167.4(2) . . . . ?
O2 Fe1 O1 C1 171.3(4) . . . . ?
O2 Fe1 O4 C26 85.2(4) . . . . ?
O2 C18 C19 C20 -7.8(4) . . . . ?
O3 Fe1 O1 C1 80.7(4) . . . . ?
O3 Fe1 O4 C26 176.3(4) . . . . ?
O3 C22 C23 C24 11.3(3) . . . . ?
O4 Fe1 O1 C1 -56.4(5) . . . . ?
O4 C26 C27 C28 38.6(3) . . . . ?
O4 C26 C27 C29 -77.1(3) . . . . ?
O4 C26 C27 C30 161.6(3) . . . . ?
O4 C26 C31 C32 -67.5(3) . . . . ?
O4 C26 C31 C33 48.9(3) . . . . ?
O4 C26 C31 C34 168.2(2) . . . . ?
O4 C26 C35 C36 -10.9(4) . . . . ?
O4 C26 C35 C42 169.7(3) . . . . ?
C1 C2 C3 C4 -175.0(3) . . . . ?
C1 C2 C7 C6 175.4(3) . . . . ?
C2 C1 C10 C11 83.4(3) . . . . ?
C2 C1 C10 C12 -37.7(3) . . . . ?
C2 C1 C10 C13 -154.0(2) . . . . ?
C2 C1 C14 C15 -176.4(2) . . . . ?
C2 C1 C14 C16 67.6(3) . . . . ?
C2 C1 C14 C17 -51.2(3) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C2 C3 C4 C9 178.2(3) . . . . ?
C3 C2 C7 C6 -1.1(4) . . . . ?
C3 C4 C5 C6 0.1(5) . . . . ?
C4 C5 C6 C7 0.5(5) . . . . ?
C4 C5 C6 C8 179.5(3) . . . . ?
C5 C6 C7 C2 0.1(5) . . . . ?
C7 C2 C3 C4 1.6(4) . . . . ?
C8 C6 C7 C2 -179.0(3) . . . . ?
C9 C4 C5 C6 -179.3(3) . . . . ?
C10 C1 C2 C3 114.8(3) . . . . ?
C10 C1 C2 C7 -61.6(4) . . . . ?
C10 C1 C14 C15 -52.4(3) . . . . ?
C10 C1 C14 C16 -168.5(2) . . . . ?
C10 C1 C14 C17 72.7(3) . . . . ?
C14 C1 C2 C3 -115.8(3) . . . . ?
C14 C1 C2 C7 67.9(4) . . . . ?
C14 C1 C10 C11 -41.5(4) . . . . ?
C14 C1 C10 C12 -162.6(2) . . . . ?
C14 C1 C10 C13 81.1(3) . . . . ?
C18 O2 C21 C20 -39.5(3) . . . . ?
C18 C19 C20 C21 -15.2(4) . . . . ?
C19 C20 C21 O2 33.3(4) . . . . ?
C21 O2 C18 C19 29.3(3) . . . . ?
C22 O3 C25 C24 -36.7(3) . . . . ?
C22 C23 C24 C25 -32.2(3) . . . . ?
C23 C24 C25 O3 42.2(3) . . . . ?
C25 O3 C22 C23 15.5(3) . . . . ?
C26 C35 C36 C37 -178.5(3) . . . . ?
C26 C35 C42 C40 -179.9(3) . . . . ?
C27 C26 C31 C32 53.4(3) . . . . ?
C27 C26 C31 C33 169.7(3) . . . . ?
C27 C26 C31 C34 -70.9(3) . . . . ?
C27 C26 C35 C36 -127.4(3) . . . . ?
C27 C26 C35 C42 53.3(4) . . . . ?
C31 C26 C27 C28 -82.2(3) . . . . ?
C31 C26 C27 C29 162.0(3) . . . . ?
C31 C26 C27 C30 40.7(4) . . . . ?
C31 C26 C35 C36 104.1(3) . . . . ?
C31 C26 C35 C42 -75.3(4) . . . . ?
C35 C26 C27 C28 155.0(3) . . . . ?
C35 C26 C27 C29 39.3(3) . . . . ?
C35 C26 C27 C30 -82.0(3) . . . . ?
C35 C26 C31 C32 177.6(3) . . . . ?
C35 C26 C31 C33 -66.1(3) . . . . ?
C35 C26 C31 C34 53.2(3) . . . . ?
C35 C36 C37 C38 178.2(3) . . . . ?
C35 C36 C37 C39 -1.5(5) . . . . ?
C36 C35 C42 C40 0.7(5) . . . . ?
C36 C37 C39 C40 0.5(5) . . . . ?
C37 C39 C40 C41 179.9(3) . . . . ?
C37 C39 C40 C42 1.1(5) . . . . ?
C38 C37 C39 C40 -179.2(3) . . . . ?
C39 C40 C42 C35 -1.7(5) . . . . ?
C41 C40 C42 C35 179.5(3) . . . . ?
C42 C35 C36 C37 0.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg751_0m_old
_database_code_depnum_ccdc_archive 'CCDC 2044388'
loop_
_audit_author_name
_audit_author_address
'Stanislav Groysman'
;Wayne State University
United States of America
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
# start Validation Reply Form
_vrf_PLAT971_sg751_0m_old        
;
PROBLEM: Check Calcd Resid. Dens.  1.14A   From Tl2             4.41 eA-3  
RESPONSE: This peak is very close to heavy atom and is likely due to 
the imperfect absorption correction.
;
_vrf_PLAT094_sg751_0m_old        
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       4.52 Report
RESPONSE: This is due to the large peak close to a heavy atom that is 
likely due to the imperfect absorption correction.
;
# end Validation Reply Form
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H46 O2 Tl2'
_chemical_formula_sum            'C30 H46 O2 Tl2'
_chemical_formula_weight         847.41
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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                   8.0763(5)
_cell_length_b                   12.3094(7)
_cell_length_c                   15.4883(9)
_cell_angle_alpha                101.592(2)
_cell_angle_beta                 94.016(3)
_cell_angle_gamma                105.845(2)
_cell_volume                     1438.24(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4531
_cell_measurement_temperature    100.1
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.35
_shelx_estimated_absorpt_T_max   0.604
_shelx_estimated_absorpt_T_min   0.213
_exptl_absorpt_coefficient_mu    11.214
_exptl_absorpt_correction_T_max  0.6040
_exptl_absorpt_correction_T_min  0.2126
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_unetI/netI     0.0182
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            60710
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         1.354
_diffrn_ambient_temperature      100.1
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4531
_reflns_number_total             5078
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         4.687
_refine_diff_density_min         -1.036
_refine_diff_density_rms         0.143
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5078
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.049
_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)+(0.0240P)²+11.1570P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0597
_refine_ls_wR_factor_ref         0.0621
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C19(H19), C6(H6), C5(H5), C20(H20), C4(H4), C22(H22), C26(H26),
 C28(H28), C27(H27)
2.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C3(H3A,H3B,H3C), C9(H9A,H9B,H9C), C21(H21A,H21B,
 H21C), C24(H24A,H24B,H24C), C30(H30A,H30B,H30C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C)
;
_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
C32 C 0.2033(7) 1.3229(5) 0.8218(3) 0.0148(11) Uani 1 1 d . . . . .
Tl1 Tl -0.04239(3) 1.03844(2) 0.63610(2) 0.01892(7) Uani 1 1 d . . . . .
Tl2 Tl -0.09013(3) 1.00412(2) 0.85695(2) 0.02161(7) Uani 1 1 d . . . . .
O1 O -0.1261(4) 0.8840(3) 0.7083(2) 0.0132(8) Uani 1 1 d . . . . .
O2 O 0.1227(4) 1.1117(3) 0.7839(2) 0.0125(7) Uani 1 1 d . . . . .
C1 C -0.2036(6) 0.7626(4) 0.6870(3) 0.0124(11) Uani 1 1 d . . . . .
C7 C 0.0297(7) 0.7797(5) 0.8121(3) 0.0144(11) Uani 1 1 d . . . . .
H7 H 0.089344 0.851489 0.799352 0.017 Uiso 1 1 calc R U . . .
C19 C 0.3717(7) 1.0986(5) 0.6765(3) 0.0152(11) Uani 1 1 d . . . . .
H19 H 0.285656 1.031281 0.682431 0.018 Uiso 1 1 calc R U . . .
C15 C 0.5670(8) 1.2806(5) 0.9196(4) 0.0245(13) Uani 1 1 d . . . . .
H15A H 0.563071 1.360834 0.927921 0.037 Uiso 1 1 calc R U . . .
H15B H 0.633927 1.263602 0.870847 0.037 Uiso 1 1 calc R U . . .
H15C H 0.622496 1.270186 0.974420 0.037 Uiso 1 1 calc R U . . .
C10 C -0.2175(8) 0.7354(5) 0.5131(4) 0.0243(13) Uani 1 1 d . . . . .
H10A H -0.199484 0.819252 0.523320 0.036 Uiso 1 1 calc R U . . .
H10B H -0.342207 0.694803 0.500185 0.036 Uiso 1 1 calc R U . . .
H10C H -0.159734 0.710237 0.462485 0.036 Uiso 1 1 calc R U . . .
C11 C -0.5299(7) 0.6208(5) 0.6311(4) 0.0235(13) Uani 1 1 d . . . . .
H11A H -0.500826 0.559280 0.654861 0.035 Uiso 1 1 calc R U . . .
H11B H -0.513165 0.610429 0.568245 0.035 Uiso 1 1 calc R U . . .
H11C H -0.651330 0.616895 0.636848 0.035 Uiso 1 1 calc R U . . .
C8 C -0.1410(7) 0.7071(5) 0.5965(3) 0.0178(12) Uani 1 1 d . . . . .
C6 C 0.0209(7) 0.6383(5) 0.8990(4) 0.0185(12) Uani 1 1 d . . . . .
H6 H 0.070808 0.612520 0.945472 0.022 Uiso 1 1 calc R U . . .
C18 C 0.3894(7) 1.2047(5) 0.7351(3) 0.0128(11) Uani 1 1 d . . . . .
C12 C 0.3802(7) 1.1971(5) 0.8967(3) 0.0178(12) Uani 1 1 d . . . . .
C5 C -0.1362(7) 0.5712(5) 0.8493(4) 0.0202(12) Uani 1 1 d . . . . .
H5 H -0.194529 0.498948 0.861687 0.024 Uiso 1 1 calc R U . . .
C2 C -0.4103(7) 0.7405(5) 0.6838(3) 0.0143(11) Uani 1 1 d . . . . .
C13 C 0.2931(8) 1.2130(6) 0.9808(4) 0.0272(14) Uani 1 1 d . . . . .
H13A H 0.174463 1.160334 0.969347 0.041 Uiso 1 1 calc R U . . .
H13B H 0.289572 1.293350 0.997991 0.041 Uiso 1 1 calc R U . . .
H13C H 0.359254 1.195539 1.028979 0.041 Uiso 1 1 calc R U . . .
C14 C 0.4026(8) 1.0756(5) 0.8802(4) 0.0243(13) Uani 1 1 d . . . . .
H14A H 0.473158 1.068614 0.931797 0.036 Uiso 1 1 calc R U . . .
H14B H 0.460691 1.062455 0.827259 0.036 Uiso 1 1 calc R U . . .
H14C H 0.288429 1.017702 0.870986 0.036 Uiso 1 1 calc R U . . .
C20 C 0.4765(8) 1.0892(5) 0.6101(4) 0.0213(13) Uani 1 1 d . . . . .
H20 H 0.460510 1.015989 0.570910 0.026 Uiso 1 1 calc R U . . .
C3 C -0.4642(7) 0.7574(5) 0.7777(4) 0.0202(12) Uani 1 1 d . . . . .
H3A H -0.389320 0.831029 0.814832 0.030 Uiso 1 1 calc R U . . .
H3B H -0.452193 0.693371 0.803969 0.030 Uiso 1 1 calc R U . . .
H3C H -0.585281 0.758514 0.774181 0.030 Uiso 1 1 calc R U . . .
C4 C -0.2081(7) 0.6090(5) 0.7817(4) 0.0179(12) Uani 1 1 d . . . . .
H4 H -0.314921 0.561023 0.747759 0.021 Uiso 1 1 calc R U . . .
C9 C -0.1746(8) 0.5749(5) 0.5790(4) 0.0243(13) Uani 1 1 d . . . . .
H9A H -0.140177 0.546847 0.521233 0.036 Uiso 1 1 calc R U . . .
H9B H -0.298397 0.537189 0.578796 0.036 Uiso 1 1 calc R U . . .
H9C H -0.106595 0.556305 0.625912 0.036 Uiso 1 1 calc R U . . .
C23 C -0.1296(7) 0.7147(5) 0.7615(3) 0.0129(11) Uani 1 1 d . . . . .
C21 C -0.4633(7) 0.8329(5) 0.6433(4) 0.0209(12) Uani 1 1 d . . . . .
H21A H -0.590046 0.815260 0.635993 0.031 Uiso 1 1 calc R U . . .
H21B H -0.422112 0.832475 0.585261 0.031 Uiso 1 1 calc R U . . .
H21C H -0.411313 0.909653 0.683024 0.031 Uiso 1 1 calc R U . . .
C22 C 0.1038(7) 0.7431(5) 0.8802(3) 0.0176(12) Uani 1 1 d . . . . .
H22 H 0.211454 0.790075 0.913776 0.021 Uiso 1 1 calc R U . . .
C25 C 0.2704(7) 1.2096(4) 0.8100(3) 0.0134(11) Uani 1 1 d . . . . .
C24 C 0.0567(7) 0.7567(5) 0.6035(4) 0.0219(13) Uani 1 1 d . . . . .
H24A H 0.111944 0.739839 0.655592 0.033 Uiso 1 1 calc R U . . .
H24B H 0.087627 0.840801 0.609561 0.033 Uiso 1 1 calc R U . . .
H24C H 0.096996 0.720991 0.549726 0.033 Uiso 1 1 calc R U . . .
C26 C 0.5200(7) 1.2991(5) 0.7237(4) 0.0187(12) Uani 1 1 d . . . . .
H26 H 0.537376 1.372661 0.762613 0.022 Uiso 1 1 calc R U . . .
C28 C 0.6030(7) 1.1843(5) 0.6000(4) 0.0213(13) Uani 1 1 d . . . . .
H28 H 0.674089 1.177545 0.554042 0.026 Uiso 1 1 calc R U . . .
C27 C 0.6255(7) 1.2898(5) 0.6576(4) 0.0228(13) Uani 1 1 d . . . . .
H27 H 0.713663 1.356236 0.652032 0.027 Uiso 1 1 calc R U . . .
C30 C 0.1604(7) 1.3481(5) 0.7308(4) 0.0193(12) Uani 1 1 d . . . . .
H30A H 0.088532 1.276455 0.689926 0.029 Uiso 1 1 calc R U . . .
H30B H 0.268327 1.377849 0.706662 0.029 Uiso 1 1 calc R U . . .
H30C H 0.096903 1.406100 0.737910 0.029 Uiso 1 1 calc R U . . .
C29 C 0.0315(8) 1.3012(5) 0.8614(4) 0.0233(13) Uani 1 1 d . . . . .
H29A H -0.000461 1.373426 0.875094 0.035 Uiso 1 1 calc R U . . .
H29B H 0.045273 1.274078 0.916092 0.035 Uiso 1 1 calc R U . . .
H29C H -0.059855 1.242085 0.818454 0.035 Uiso 1 1 calc R U . . .
C31 C 0.3266(8) 1.4386(5) 0.8802(4) 0.0233(13) Uani 1 1 d . . . . .
H31A H 0.273846 1.501248 0.879196 0.035 Uiso 1 1 calc R U . . .
H31B H 0.438035 1.456865 0.856799 0.035 Uiso 1 1 calc R U . . .
H31C H 0.345542 1.430464 0.941509 0.035 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
C32 C25 1.612(7) . ?
C32 C30 1.539(7) . ?
C32 C29 1.535(8) . ?
C32 C31 1.555(8) . ?
Tl1 Tl2 3.5643(3) . ?
Tl1 O1 2.363(3) . ?
Tl1 O2 2.432(3) . ?
Tl2 O1 2.424(4) . ?
Tl2 O2 2.371(3) . ?
O1 C1 1.413(6) . ?
O2 C25 1.411(6) . ?
C1 C8 1.609(7) . ?
C1 C2 1.612(7) . ?
C1 C23 1.551(7) . ?
C7 H7 0.9500 . ?
C7 C23 1.398(7) . ?
C7 C22 1.386(8) . ?
C19 H19 0.9500 . ?
C19 C18 1.398(7) . ?
C19 C20 1.385(8) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C12 1.546(8) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C10 C8 1.536(8) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C2 1.549(8) . ?
C8 C9 1.539(8) . ?
C8 C24 1.534(8) . ?
C6 H6 0.9500 . ?
C6 C5 1.385(8) . ?
C6 C22 1.380(8) . ?
C18 C25 1.560(7) . ?
C18 C26 1.391(8) . ?
C12 C13 1.526(8) . ?
C12 C14 1.529(8) . ?
C12 C25 1.613(7) . ?
C5 H5 0.9500 . ?
C5 C4 1.381(8) . ?
C2 C3 1.537(7) . ?
C2 C21 1.545(7) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C20 H20 0.9500 . ?
C20 C28 1.372(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4 0.9500 . ?
C4 C23 1.390(8) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C27 1.383(8) . ?
C28 H28 0.9500 . ?
C28 C27 1.378(9) . ?
C27 H27 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 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
C30 C32 C25 110.7(4) . . ?
C30 C32 C31 106.1(4) . . ?
C29 C32 C25 110.3(4) . . ?
C29 C32 C30 105.0(4) . . ?
C29 C32 C31 106.4(4) . . ?
C31 C32 C25 117.5(4) . . ?
O1 Tl1 Tl2 42.54(9) . . ?
O1 Tl1 O2 75.08(12) . . ?
O2 Tl1 Tl2 41.43(8) . . ?
O1 Tl2 Tl1 41.22(8) . . ?
O2 Tl2 Tl1 42.76(8) . . ?
O2 Tl2 O1 75.09(12) . . ?
Tl1 O1 Tl2 96.25(13) . . ?
C1 O1 Tl1 139.5(3) . . ?
C1 O1 Tl2 123.4(3) . . ?
Tl2 O2 Tl1 95.81(12) . . ?
C25 O2 Tl1 126.0(3) . . ?
C25 O2 Tl2 135.9(3) . . ?
O1 C1 C8 109.0(4) . . ?
O1 C1 C2 107.0(4) . . ?
O1 C1 C23 107.0(4) . . ?
C8 C1 C2 115.3(4) . . ?
C23 C1 C8 106.6(4) . . ?
C23 C1 C2 111.7(4) . . ?
C23 C7 H7 118.9 . . ?
C22 C7 H7 118.9 . . ?
C22 C7 C23 122.3(5) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 H19 119.2 . . ?
C20 C19 C18 121.6(5) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
C10 C8 C1 113.9(5) . . ?
C10 C8 C9 108.2(5) . . ?
C9 C8 C1 114.2(4) . . ?
C24 C8 C1 108.7(4) . . ?
C24 C8 C10 106.3(5) . . ?
C24 C8 C9 104.7(5) . . ?
C5 C6 H6 120.4 . . ?
C22 C6 H6 120.4 . . ?
C22 C6 C5 119.1(5) . . ?
C19 C18 C25 119.4(5) . . ?
C26 C18 C19 116.1(5) . . ?
C26 C18 C25 124.5(5) . . ?
C15 C12 C25 114.6(4) . . ?
C13 C12 C15 106.9(5) . . ?
C13 C12 C14 106.9(5) . . ?
C13 C12 C25 113.7(5) . . ?
C14 C12 C15 104.9(5) . . ?
C14 C12 C25 109.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(5) . . ?
C4 C5 H5 119.9 . . ?
C11 C2 C1 117.4(4) . . ?
C3 C2 C1 111.6(4) . . ?
C3 C2 C11 106.0(4) . . ?
C3 C2 C21 104.9(4) . . ?
C21 C2 C1 109.3(4) . . ?
C21 C2 C11 106.7(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C19 C20 H20 119.6 . . ?
C28 C20 C19 120.8(5) . . ?
C28 C20 H20 119.6 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C5 C4 H4 118.8 . . ?
C5 C4 C23 122.3(5) . . ?
C23 C4 H4 118.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C23 C1 118.9(5) . . ?
C4 C23 C1 125.0(5) . . ?
C4 C23 C7 116.1(5) . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C22 H22 120.1 . . ?
C6 C22 C7 119.9(5) . . ?
C6 C22 H22 120.1 . . ?
C32 C25 C12 116.1(4) . . ?
O2 C25 C32 107.3(4) . . ?
O2 C25 C18 107.5(4) . . ?
O2 C25 C12 108.6(4) . . ?
C18 C25 C32 111.5(4) . . ?
C18 C25 C12 105.6(4) . . ?
C8 C24 H24A 109.5 . . ?
C8 C24 H24B 109.5 . . ?
C8 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C26 H26 118.8 . . ?
C27 C26 C18 122.4(5) . . ?
C27 C26 H26 118.8 . . ?
C20 C28 H28 120.5 . . ?
C20 C28 C27 119.0(5) . . ?
C27 C28 H28 120.5 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C32 C30 H30A 109.5 . . ?
C32 C30 H30B 109.5 . . ?
C32 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C29 H29A 109.5 . . ?
C32 C29 H29B 109.5 . . ?
C32 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 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
Tl1 O1 C1 C8 35.4(6) . . . . ?
Tl1 O1 C1 C2 -89.9(5) . . . . ?
Tl1 O1 C1 C23 150.3(4) . . . . ?
Tl1 O2 C25 C32 76.4(4) . . . . ?
Tl1 O2 C25 C18 -43.6(5) . . . . ?
Tl1 O2 C25 C12 -157.4(3) . . . . ?
Tl2 O1 C1 C8 -158.3(3) . . . . ?
Tl2 O1 C1 C2 76.4(4) . . . . ?
Tl2 O1 C1 C23 -43.5(5) . . . . ?
Tl2 O2 C25 C32 -81.8(5) . . . . ?
Tl2 O2 C25 C18 158.2(3) . . . . ?
Tl2 O2 C25 C12 44.3(6) . . . . ?
O1 C1 C8 C10 -70.6(5) . . . . ?
O1 C1 C8 C9 164.3(4) . . . . ?
O1 C1 C8 C24 47.8(6) . . . . ?
O1 C1 C2 C11 159.0(4) . . . . ?
O1 C1 C2 C3 -78.4(5) . . . . ?
O1 C1 C2 C21 37.3(5) . . . . ?
O1 C1 C23 C7 -22.8(6) . . . . ?
O1 C1 C23 C4 158.8(5) . . . . ?
C19 C18 C25 C32 -138.8(5) . . . . ?
C19 C18 C25 O2 -21.5(6) . . . . ?
C19 C18 C25 C12 94.3(5) . . . . ?
C19 C18 C26 C27 0.8(8) . . . . ?
C19 C20 C28 C27 0.4(8) . . . . ?
C15 C12 C25 C32 -73.7(6) . . . . ?
C15 C12 C25 O2 165.4(5) . . . . ?
C15 C12 C25 C18 50.4(6) . . . . ?
C8 C1 C2 C11 37.6(6) . . . . ?
C8 C1 C2 C3 160.2(4) . . . . ?
C8 C1 C2 C21 -84.1(5) . . . . ?
C8 C1 C23 C7 93.7(5) . . . . ?
C8 C1 C23 C4 -84.7(6) . . . . ?
C6 C5 C4 C23 -1.0(9) . . . . ?
C18 C19 C20 C28 0.6(8) . . . . ?
C18 C26 C27 C28 0.2(9) . . . . ?
C5 C6 C22 C7 -0.1(8) . . . . ?
C5 C4 C23 C1 -179.7(5) . . . . ?
C5 C4 C23 C7 1.8(8) . . . . ?
C2 C1 C8 C10 49.7(6) . . . . ?
C2 C1 C8 C9 -75.3(6) . . . . ?
C2 C1 C8 C24 168.1(4) . . . . ?
C2 C1 C23 C7 -139.5(5) . . . . ?
C2 C1 C23 C4 42.0(7) . . . . ?
C13 C12 C25 C32 49.7(6) . . . . ?
C13 C12 C25 O2 -71.2(6) . . . . ?
C13 C12 C25 C18 173.8(5) . . . . ?
C14 C12 C25 C32 169.0(5) . . . . ?
C14 C12 C25 O2 48.1(6) . . . . ?
C14 C12 C25 C18 -67.0(5) . . . . ?
C20 C19 C18 C25 -178.7(5) . . . . ?
C20 C19 C18 C26 -1.2(8) . . . . ?
C20 C28 C27 C26 -0.8(9) . . . . ?
C23 C1 C8 C10 174.2(4) . . . . ?
C23 C1 C8 C9 49.2(6) . . . . ?
C23 C1 C8 C24 -67.4(5) . . . . ?
C23 C1 C2 C11 -84.2(5) . . . . ?
C23 C1 C2 C3 38.4(6) . . . . ?
C23 C1 C2 C21 154.0(4) . . . . ?
C23 C7 C22 C6 1.0(8) . . . . ?
C22 C7 C23 C1 179.6(5) . . . . ?
C22 C7 C23 C4 -1.8(8) . . . . ?
C22 C6 C5 C4 0.1(8) . . . . ?
C25 C18 C26 C27 178.2(5) . . . . ?
C26 C18 C25 C32 43.9(7) . . . . ?
C26 C18 C25 O2 161.2(5) . . . . ?
C26 C18 C25 C12 -83.0(6) . . . . ?
C30 C32 C25 O2 -78.6(5) . . . . ?
C30 C32 C25 C18 38.8(6) . . . . ?
C30 C32 C25 C12 159.8(4) . . . . ?
C29 C32 C25 O2 37.1(5) . . . . ?
C29 C32 C25 C18 154.6(4) . . . . ?
C29 C32 C25 C12 -84.4(6) . . . . ?
C31 C32 C25 O2 159.3(4) . . . . ?
C31 C32 C25 C18 -83.2(5) . . . . ?
C31 C32 C25 C12 37.8(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sg897_2_0m
_database_code_depnum_ccdc_archive 'CCDC 2053857'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center, Wayne State University
United States of America
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2021-01-01
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H54 O2 Tl2'
_chemical_formula_sum            'C34 H54 O2 Tl2'
_chemical_formula_weight         903.51
_chemical_absolute_configuration ad
_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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tl Tl -2.8358 9.6688 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   8.0476(3)
_cell_length_b                   15.1435(6)
_cell_length_c                   13.6841(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.9240(10)
_cell_angle_gamma                90
_cell_volume                     1647.48(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9996
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.62
_cell_measurement_theta_min      2.56
_shelx_estimated_absorpt_T_max   0.386
_shelx_estimated_absorpt_T_min   0.233
_exptl_absorpt_coefficient_mu    9.796
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0869 before and 0.0544 after correction.
The Ratio of minimum to maximum transmission is 0.7587.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.821
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            45385
_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         27.577
_diffrn_reflns_theta_min         2.019
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_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           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.927
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                7047
_reflns_number_total             7620
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.576
_refine_diff_density_min         -0.606
_refine_diff_density_rms         0.114
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.047(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         7620
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0264
_refine_ls_restrained_S_all      1.033
_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)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0519
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.953(9)
 0.047(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C30(H30), C13(H13), C32(H32), C15(H15), C11(H11), C28(H28)
3.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C22(H22A,H22B,H22C), C33(H33A,H33B,H33C), C3(H3A,H3B,
 H3C), C25(H25A,H25B,H25C), C20(H20A,H20B,H20C), C5(H5A,H5B,H5C), C26(H26A,H26B,
 H26C), C21(H21A,H21B,H21C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C),
 C34(H34A,H34B,H34C), C9(H9A,H9B,H9C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C)
;
_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
Tl1 Tl 0.75072(3) 0.56386(2) 0.34645(2) 0.01929(8) Uani 1 1 d . . . . .
Tl2 Tl 0.29567(3) 0.57813(2) 0.29759(2) 0.01985(8) Uani 1 1 d . . . . .
O1 O 0.5322(5) 0.5701(4) 0.2099(3) 0.0130(9) Uani 1 1 d . . . . .
C24 C 0.7572(8) 0.5752(6) 0.6038(5) 0.0212(15) Uani 1 1 d . . . . .
H24A H 0.823874 0.523130 0.627298 0.032 Uiso 1 1 calc R U . . .
H24B H 0.780638 0.622984 0.652250 0.032 Uiso 1 1 calc R U . . .
H24C H 0.786937 0.594406 0.540293 0.032 Uiso 1 1 calc R U . . .
C18 C 0.5219(8) 0.4755(4) 0.5096(5) 0.0109(14) Uani 1 1 d . . . . .
C30 C 0.9015(9) 0.2696(5) 0.5157(6) 0.0177(17) Uani 1 1 d . . . . .
H30 H 0.983025 0.224139 0.516176 0.021 Uiso 1 1 calc R U . . .
O2 O 0.5100(5) 0.5158(3) 0.4152(3) 0.0116(10) Uani 1 1 d . . . . .
C29 C 0.8164(9) 0.2992(4) 0.4266(5) 0.0135(15) Uani 1 1 d . . . . .
C23 C 0.5687(8) 0.5518(5) 0.5903(5) 0.0144(15) Uani 1 1 d . . . . .
C13 C 0.1078(9) 0.4035(5) -0.0200(6) 0.0205(17) Uani 1 1 d . . . . .
H13 H 0.019433 0.364870 -0.047035 0.025 Uiso 1 1 calc R U . . .
C22 C 0.2999(9) 0.3682(5) 0.4189(5) 0.0174(16) Uani 1 1 d . . . . .
H22A H 0.388862 0.325424 0.412333 0.026 Uiso 1 1 calc R U . . .
H22B H 0.284849 0.407849 0.361554 0.026 Uiso 1 1 calc R U . . .
H22C H 0.194426 0.336804 0.422121 0.026 Uiso 1 1 calc R U . . .
C32 C 0.7483(8) 0.3701(5) 0.6037(5) 0.0136(15) Uani 1 1 d . . . . .
H32 H 0.723016 0.392791 0.664386 0.016 Uiso 1 1 calc R U . . .
C33 C 0.8462(10) 0.2586(5) 0.3301(6) 0.0218(18) Uani 1 1 d . . . . .
H33A H 0.956399 0.229579 0.339316 0.033 Uiso 1 1 calc R U . . .
H33B H 0.843280 0.304857 0.279825 0.033 Uiso 1 1 calc R U . . .
H33C H 0.758260 0.214907 0.308512 0.033 Uiso 1 1 calc R U . . .
C1 C 0.5185(7) 0.5773(5) 0.1053(4) 0.0129(13) Uani 1 1 d . . . . .
C27 C 0.6617(8) 0.4029(4) 0.5145(5) 0.0111(14) Uani 1 1 d . . . . .
C3 C 0.8434(8) 0.5904(5) 0.0995(5) 0.0218(18) Uani 1 1 d . . . . .
H3A H 0.835101 0.643468 0.058139 0.033 Uiso 1 1 calc R U . . .
H3B H 0.942558 0.556163 0.089031 0.033 Uiso 1 1 calc R U . . .
H3C H 0.853944 0.607483 0.169271 0.033 Uiso 1 1 calc R U . . .
C31 C 0.8704(9) 0.3050(5) 0.6054(6) 0.0166(16) Uani 1 1 d . . . . .
C25 C 0.5315(9) 0.5344(5) 0.6956(5) 0.0224(17) Uani 1 1 d . . . . .
H25A H 0.585930 0.479328 0.720733 0.034 Uiso 1 1 calc R U . . .
H25B H 0.409698 0.529504 0.694143 0.034 Uiso 1 1 calc R U . . .
H25C H 0.575116 0.583424 0.738903 0.034 Uiso 1 1 calc R U . . .
C20 C 0.3620(9) 0.3546(5) 0.5994(5) 0.0183(16) Uani 1 1 d . . . . .
H20A H 0.395107 0.384931 0.662689 0.027 Uiso 1 1 calc R U . . .
H20B H 0.446310 0.309821 0.590660 0.027 Uiso 1 1 calc R U . . .
H20C H 0.252491 0.326166 0.598860 0.027 Uiso 1 1 calc R U . . .
C15 C 0.2823(9) 0.5285(5) -0.0368(5) 0.0171(16) Uani 1 1 d . . . . .
H15 H 0.314082 0.575476 -0.076077 0.021 Uiso 1 1 calc R U . . .
C5 C 0.7206(9) 0.4455(5) 0.1210(6) 0.0204(17) Uani 1 1 d . . . . .
H5A H 0.746474 0.453451 0.192878 0.031 Uiso 1 1 calc R U . . .
H5B H 0.816420 0.417566 0.097041 0.031 Uiso 1 1 calc R U . . .
H5C H 0.621001 0.407887 0.105139 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4753(10) 0.6369(5) 0.5568(6) 0.0232(18) Uani 1 1 d . . . . .
H26A H 0.497176 0.681134 0.609503 0.035 Uiso 1 1 calc R U . . .
H26B H 0.354298 0.624969 0.542402 0.035 Uiso 1 1 calc R U . . .
H26C H 0.514507 0.659123 0.497144 0.035 Uiso 1 1 calc R U . . .
C21 C 0.1963(9) 0.4830(5) 0.5229(6) 0.0195(17) Uani 1 1 d . . . . .
H21A H 0.092774 0.447927 0.511876 0.029 Uiso 1 1 calc R U . . .
H21B H 0.189602 0.530106 0.473363 0.029 Uiso 1 1 calc R U . . .
H21C H 0.210086 0.509138 0.589236 0.029 Uiso 1 1 calc R U . . .
C10 C 0.3700(9) 0.5180(5) 0.0601(5) 0.0151(15) Uani 1 1 d . . . . .
C7 C 0.2976(11) 0.7055(5) 0.0779(7) 0.024(2) Uani 1 1 d . . . . .
H7A H 0.228712 0.680352 0.019210 0.037 Uiso 1 1 calc R U . . .
H7B H 0.285628 0.769934 0.076896 0.037 Uiso 1 1 calc R U . . .
H7C H 0.260365 0.681887 0.137579 0.037 Uiso 1 1 calc R U . . .
C11 C 0.3196(9) 0.4468(4) 0.1129(5) 0.0129(16) Uani 1 1 d . . . . .
H11 H 0.376832 0.437061 0.178081 0.015 Uiso 1 1 calc R U . . .
C12 C 0.1901(9) 0.3890(5) 0.0758(6) 0.0165(16) Uani 1 1 d . . . . .
C28 C 0.6997(9) 0.3658(5) 0.4267(5) 0.0132(15) Uani 1 1 d . . . . .
H28 H 0.643066 0.387212 0.365198 0.016 Uiso 1 1 calc R U . . .
C8 C 0.5855(11) 0.7391(5) 0.1576(6) 0.0266(19) Uani 1 1 d . . . . .
H8A H 0.541547 0.732090 0.220024 0.040 Uiso 1 1 calc R U . . .
H8B H 0.575422 0.801044 0.136705 0.040 Uiso 1 1 calc R U . . .
H8C H 0.704017 0.721455 0.166812 0.040 Uiso 1 1 calc R U . . .
C4 C 0.6695(9) 0.5153(6) -0.0400(5) 0.0248(18) Uani 1 1 d . . . . .
H4A H 0.583002 0.470117 -0.058185 0.037 Uiso 1 1 calc R U . . .
H4B H 0.777319 0.494033 -0.055666 0.037 Uiso 1 1 calc R U . . .
H4C H 0.637301 0.569540 -0.077229 0.037 Uiso 1 1 calc R U . . .
C19 C 0.3494(9) 0.4225(5) 0.5140(5) 0.0138(15) Uani 1 1 d . . . . .
C6 C 0.4845(10) 0.6809(5) 0.0781(5) 0.0180(16) Uani 1 1 d . . . . .
C14 C 0.1522(9) 0.4736(5) -0.0774(5) 0.0186(16) Uani 1 1 d . . . . .
C34 C 0.9677(9) 0.2753(5) 0.7027(6) 0.0202(17) Uani 1 1 d . . . . .
H34A H 1.000167 0.213282 0.697788 0.030 Uiso 1 1 calc R U . . .
H34B H 0.897308 0.281595 0.754667 0.030 Uiso 1 1 calc R U . . .
H34C H 1.068850 0.311698 0.718988 0.030 Uiso 1 1 calc R U . . .
C9 C 0.5247(10) 0.7134(5) -0.0228(6) 0.0246(19) Uani 1 1 d . . . . .
H9A H 0.641946 0.699514 -0.027989 0.037 Uiso 1 1 calc R U . . .
H9B H 0.507611 0.777435 -0.028000 0.037 Uiso 1 1 calc R U . . .
H9C H 0.450058 0.683957 -0.076351 0.037 Uiso 1 1 calc R U . . .
C16 C 0.1417(10) 0.3152(5) 0.1378(6) 0.0253(19) Uani 1 1 d . . . . .
H16A H 0.243104 0.284313 0.169190 0.038 Uiso 1 1 calc R U . . .
H16B H 0.068667 0.273807 0.096084 0.038 Uiso 1 1 calc R U . . .
H16C H 0.081431 0.338972 0.189016 0.038 Uiso 1 1 calc R U . . .
C17 C 0.0609(10) 0.4909(6) -0.1802(6) 0.035(2) Uani 1 1 d . . . . .
H17A H 0.047064 0.554662 -0.190375 0.052 Uiso 1 1 calc R U . . .
H17B H -0.049889 0.462580 -0.188267 0.052 Uiso 1 1 calc R U . . .
H17C H 0.126160 0.466642 -0.228733 0.052 Uiso 1 1 calc R U . . .
C2 C 0.6865(9) 0.5345(5) 0.0718(5) 0.0178(17) Uani 1 1 d . . . . .


_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
Tl1 Tl2 3.6256(4) . ?
Tl1 O1 2.361(4) . ?
Tl1 O2 2.394(4) . ?
Tl2 O1 2.406(4) . ?
Tl2 O2 2.366(4) . ?
O1 C1 1.422(7) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C23 1.541(9) . ?
C18 O2 1.419(8) . ?
C18 C23 1.602(9) . ?
C18 C27 1.567(9) . ?
C18 C19 1.612(9) . ?
C30 H30 0.9500 . ?
C30 C29 1.377(10) . ?
C30 C31 1.397(10) . ?
C29 C33 1.510(10) . ?
C29 C28 1.378(10) . ?
C23 C25 1.539(9) . ?
C23 C26 1.525(10) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(11) . ?
C13 C14 1.400(11) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C19 1.539(10) . ?
C32 H32 0.9500 . ?
C32 C27 1.400(9) . ?
C32 C31 1.390(10) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C1 C10 1.545(10) . ?
C1 C6 1.626(11) . ?
C1 C2 1.628(9) . ?
C27 C28 1.403(9) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 C2 1.519(10) . ?
C31 C34 1.504(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C19 1.548(9) . ?
C15 H15 0.9500 . ?
C15 C10 1.411(10) . ?
C15 C14 1.384(10) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C5 C2 1.512(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C19 1.556(9) . ?
C10 C11 1.393(10) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C7 C6 1.549(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.395(10) . ?
C12 C16 1.492(10) . ?
C28 H28 0.9500 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 C6 1.532(10) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 C2 1.543(10) . ?
C6 C9 1.547(10) . ?
C14 C17 1.505(10) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
O1 Tl1 Tl2 40.94(9) . . ?
O1 Tl1 O2 76.98(14) . . ?
O2 Tl1 Tl2 40.10(11) . . ?
O1 Tl2 Tl1 40.01(9) . . ?
O2 Tl2 Tl1 40.68(11) . . ?
O2 Tl2 O1 76.66(14) . . ?
Tl1 O1 Tl2 99.05(14) . . ?
C1 O1 Tl1 137.0(3) . . ?
C1 O1 Tl2 123.7(3) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
O2 C18 C23 107.0(5) . . ?
O2 C18 C27 106.7(5) . . ?
O2 C18 C19 108.1(5) . . ?
C23 C18 C19 116.4(5) . . ?
C27 C18 C23 112.7(5) . . ?
C27 C18 C19 105.4(5) . . ?
C29 C30 H30 119.3 . . ?
C29 C30 C31 121.4(7) . . ?
C31 C30 H30 119.3 . . ?
Tl2 O2 Tl1 99.22(16) . . ?
C18 O2 Tl1 123.0(4) . . ?
C18 O2 Tl2 136.9(4) . . ?
C30 C29 C33 121.1(7) . . ?
C30 C29 C28 118.9(7) . . ?
C28 C29 C33 119.9(7) . . ?
C24 C23 C18 111.7(5) . . ?
C25 C23 C24 104.9(5) . . ?
C25 C23 C18 117.5(6) . . ?
C26 C23 C24 105.8(6) . . ?
C26 C23 C18 110.5(5) . . ?
C26 C23 C25 105.5(6) . . ?
C12 C13 H13 119.3 . . ?
C12 C13 C14 121.5(7) . . ?
C14 C13 H13 119.3 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
C27 C32 H32 119.3 . . ?
C31 C32 H32 119.3 . . ?
C31 C32 C27 121.5(7) . . ?
C29 C33 H33A 109.5 . . ?
C29 C33 H33B 109.5 . . ?
C29 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O1 C1 C10 107.1(5) . . ?
O1 C1 C6 106.8(6) . . ?
O1 C1 C2 108.4(5) . . ?
C10 C1 C6 112.1(5) . . ?
C10 C1 C2 106.3(6) . . ?
C6 C1 C2 115.9(5) . . ?
C32 C27 C18 122.9(6) . . ?
C32 C27 C28 117.3(6) . . ?
C28 C27 C18 119.7(6) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C30 C31 C34 121.6(7) . . ?
C32 C31 C30 118.7(7) . . ?
C32 C31 C34 119.8(7) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
C10 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C10 123.1(7) . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C2 C5 H5A 109.5 . . ?
C2 C5 H5B 109.5 . . ?
C2 C5 H5C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
C15 C10 C1 123.7(6) . . ?
C11 C10 C1 120.7(6) . . ?
C11 C10 C15 115.6(7) . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
C10 C11 H11 118.0 . . ?
C10 C11 C12 123.9(7) . . ?
C12 C11 H11 118.0 . . ?
C13 C12 C11 117.6(7) . . ?
C13 C12 C16 121.7(7) . . ?
C11 C12 C16 120.6(7) . . ?
C29 C28 C27 122.2(7) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
C22 C19 C18 110.2(6) . . ?
C22 C19 C20 105.2(6) . . ?
C22 C19 C21 106.1(6) . . ?
C20 C19 C18 113.7(6) . . ?
C20 C19 C21 107.0(6) . . ?
C21 C19 C18 114.0(6) . . ?
C7 C6 C1 111.2(6) . . ?
C8 C6 C1 109.9(6) . . ?
C8 C6 C7 105.7(6) . . ?
C8 C6 C9 106.8(6) . . ?
C9 C6 C1 117.4(6) . . ?
C9 C6 C7 105.0(6) . . ?
C13 C14 C17 121.8(7) . . ?
C15 C14 C13 118.3(7) . . ?
C15 C14 C17 119.9(7) . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C12 C16 H16A 109.5 . . ?
C12 C16 H16B 109.5 . . ?
C12 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C3 C2 C1 113.7(6) . . ?
C3 C2 C4 107.1(6) . . ?
C5 C2 C1 109.3(6) . . ?
C5 C2 C3 107.4(6) . . ?
C5 C2 C4 104.9(6) . . ?
C4 C2 C1 113.9(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tl1 O1 C1 C10 142.1(5) . . . . ?
Tl1 O1 C1 C6 -97.7(6) . . . . ?
Tl1 O1 C1 C2 27.9(9) . . . . ?
Tl2 O1 C1 C10 -45.7(7) . . . . ?
Tl2 O1 C1 C6 74.5(6) . . . . ?
Tl2 O1 C1 C2 -159.9(4) . . . . ?
O1 C1 C10 C15 158.6(6) . . . . ?
O1 C1 C10 C11 -24.5(9) . . . . ?
O1 C1 C6 C7 -79.6(7) . . . . ?
O1 C1 C6 C8 37.1(7) . . . . ?
O1 C1 C6 C9 159.4(6) . . . . ?
O1 C1 C2 C3 -72.1(7) . . . . ?
O1 C1 C2 C5 47.9(8) . . . . ?
O1 C1 C2 C4 164.7(6) . . . . ?
C18 C27 C28 C29 -177.2(6) . . . . ?
C30 C29 C28 C27 -1.6(11) . . . . ?
O2 C18 C23 C24 -78.9(7) . . . . ?
O2 C18 C23 C25 159.8(5) . . . . ?
O2 C18 C23 C26 38.7(7) . . . . ?
O2 C18 C27 C32 157.9(6) . . . . ?
O2 C18 C27 C28 -24.6(8) . . . . ?
O2 C18 C19 C22 46.0(7) . . . . ?
O2 C18 C19 C20 163.8(6) . . . . ?
O2 C18 C19 C21 -73.2(7) . . . . ?
C29 C30 C31 C32 1.3(11) . . . . ?
C29 C30 C31 C34 -177.6(7) . . . . ?
C23 C18 O2 Tl1 73.7(6) . . . . ?
C23 C18 O2 Tl2 -93.2(6) . . . . ?
C23 C18 C27 C32 40.8(9) . . . . ?
C23 C18 C27 C28 -141.7(6) . . . . ?
C23 C18 C19 C22 166.3(6) . . . . ?
C23 C18 C19 C20 -75.8(7) . . . . ?
C23 C18 C19 C21 47.2(8) . . . . ?
C32 C27 C28 C29 0.4(10) . . . . ?
C33 C29 C28 C27 177.0(7) . . . . ?
C1 C10 C11 C12 -178.0(6) . . . . ?
C27 C18 O2 Tl1 -47.2(6) . . . . ?
C27 C18 O2 Tl2 145.9(4) . . . . ?
C27 C18 C23 C24 38.1(7) . . . . ?
C27 C18 C23 C25 -83.3(7) . . . . ?
C27 C18 C23 C26 155.6(6) . . . . ?
C27 C18 C19 C22 -67.8(7) . . . . ?
C27 C18 C19 C20 50.0(7) . . . . ?
C27 C18 C19 C21 173.0(6) . . . . ?
C27 C32 C31 C30 -2.6(11) . . . . ?
C27 C32 C31 C34 176.4(6) . . . . ?
C31 C30 C29 C33 -177.9(7) . . . . ?
C31 C30 C29 C28 0.7(11) . . . . ?
C31 C32 C27 C18 179.3(6) . . . . ?
C31 C32 C27 C28 1.7(10) . . . . ?
C15 C10 C11 C12 -1.0(10) . . . . ?
C10 C1 C6 C7 37.3(8) . . . . ?
C10 C1 C6 C8 154.0(6) . . . . ?
C10 C1 C6 C9 -83.7(8) . . . . ?
C10 C1 C2 C3 173.1(6) . . . . ?
C10 C1 C2 C5 -66.9(7) . . . . ?
C10 C1 C2 C4 50.0(8) . . . . ?
C10 C15 C14 C13 -1.1(11) . . . . ?
C10 C15 C14 C17 177.9(7) . . . . ?
C10 C11 C12 C13 0.4(11) . . . . ?
C10 C11 C12 C16 -178.9(7) . . . . ?
C12 C13 C14 C15 0.6(11) . . . . ?
C12 C13 C14 C17 -178.5(7) . . . . ?
C19 C18 O2 Tl1 -160.2(4) . . . . ?
C19 C18 O2 Tl2 32.9(8) . . . . ?
C19 C18 C23 C24 160.2(6) . . . . ?
C19 C18 C23 C25 38.8(8) . . . . ?
C19 C18 C23 C26 -82.3(7) . . . . ?
C19 C18 C27 C32 -87.3(7) . . . . ?
C19 C18 C27 C28 90.2(7) . . . . ?
C6 C1 C10 C15 41.9(9) . . . . ?
C6 C1 C10 C11 -141.3(6) . . . . ?
C6 C1 C2 C3 47.8(8) . . . . ?
C6 C1 C2 C5 167.8(6) . . . . ?
C6 C1 C2 C4 -75.3(8) . . . . ?
C14 C13 C12 C11 -0.2(11) . . . . ?
C14 C13 C12 C16 179.1(7) . . . . ?
C14 C15 C10 C1 178.3(6) . . . . ?
C14 C15 C10 C11 1.3(10) . . . . ?
C2 C1 C10 C15 -85.7(8) . . . . ?
C2 C1 C10 C11 91.1(7) . . . . ?
C2 C1 C6 C7 159.6(6) . . . . ?
C2 C1 C6 C8 -83.7(7) . . . . ?
C2 C1 C6 C9 38.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.953(9)
2 0.047(9)

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

data_sg201_0m
_database_code_depnum_ccdc_archive 'CCDC 2053858'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center, Wayne State University
United States of America
;
_audit_update_record             
;
2021-01-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C42 H70 Li2 O4'
_chemical_formula_sum            'C42 H70 Li2 O4'
_chemical_formula_weight         652.86
_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'
Li Li -0.0003 0.0001 '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'

_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.9523(13)
_cell_length_b                   21.215(3)
_cell_length_c                   15.9314(18)
_cell_angle_alpha                90
_cell_angle_beta                 93.335(5)
_cell_angle_gamma                90
_cell_volume                     4032.9(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9624
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      1.60
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.984
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9902
_exptl_absorpt_correction_T_min  0.9838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.075
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ? 
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_unetI/netI     0.0279
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            69502
_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         26.020
_diffrn_reflns_theta_min         1.600
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker Apex2'
_diffrn_measurement_method       ?
_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                6233
_reflns_number_total             7956
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.269
_refine_diff_density_min         -0.219
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7956
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0422
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.7617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1027
_refine_ls_wR_factor_ref         0.1126
_refine_special_details          ?
_olex2_refinement_description    
;
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. Others
 Fixed Sof: H32A(0.5) H32B(0.5) H32C(0.5) H32D(0.5) C60(0.5) H60A(0.5)
 H60B(0.5) C61(0.5) H61A(0.5) H61B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C32(H32A,H32B), C32(H32C,H32D), C60(H60A,H60B),
 C61(H61A,H61B)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C10(H10), C13(H13), C18(H18), C21(H21)
3.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C11(H11A,H11B,H11C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C),
 C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C)
;
_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
O1 O 0.28828(7) 0.08898(4) 0.23260(6) 0.0168(2) Uani 1 1 d . . . . .
O2 O 0.19901(7) 0.20605(4) 0.26988(6) 0.0176(2) Uani 1 1 d . . . . .
O3 O 0.01222(8) 0.09333(5) 0.17886(6) 0.0242(2) Uani 1 1 d . . . . .
O4 O 0.48071(8) 0.21248(5) 0.24220(6) 0.0258(2) Uani 1 1 d . . . . .
C1 C 0.47664(15) 0.13877(8) 0.51069(10) 0.0322(4) Uani 1 1 d . . . . .
H1A H 0.527767 0.174521 0.505774 0.048 Uiso 1 1 calc R U . . .
H1B H 0.489238 0.119379 0.566269 0.048 Uiso 1 1 calc R U . . .
H1C H 0.398999 0.153584 0.503611 0.048 Uiso 1 1 calc R U . . .
C2 C 0.49806(12) 0.09075(7) 0.44355(9) 0.0230(3) Uani 1 1 d . . . . .
C3 C 0.42201(11) 0.08202(6) 0.37516(8) 0.0191(3) Uani 1 1 d . . . . .
H3 H 0.355692 0.106788 0.371609 0.023 Uiso 1 1 calc R U . . .
C4 C 0.43892(11) 0.03830(6) 0.31129(8) 0.0182(3) Uani 1 1 d . . . . .
C5 C 0.34924(11) 0.03338(6) 0.23638(8) 0.0170(3) Uani 1 1 d . . . . .
C6 C 0.13831(11) 0.25821(6) 0.29355(8) 0.0177(3) Uani 1 1 d . . . . .
C7 C 0.04387(11) 0.23516(6) 0.35062(8) 0.0186(3) Uani 1 1 d . . . . .
C8 C -0.04642(12) 0.27221(7) 0.37352(9) 0.0222(3) Uani 1 1 d . . . . .
H8 H -0.052486 0.314251 0.353230 0.027 Uiso 1 1 calc R U . . .
C9 C -0.12764(12) 0.24952(7) 0.42504(9) 0.0252(3) Uani 1 1 d . . . . .
C10 C -0.11971(12) 0.18772(7) 0.45416(9) 0.0267(3) Uani 1 1 d . . . . .
H10 H -0.175696 0.171560 0.488242 0.032 Uiso 1 1 calc R U . . .
C11 C -0.01957(15) 0.08308(7) 0.46742(10) 0.0327(4) Uani 1 1 d . . . . .
H11A H 0.050066 0.079433 0.502719 0.049 Uiso 1 1 calc R U . . .
H11B H -0.017724 0.053515 0.420252 0.049 Uiso 1 1 calc R U . . .
H11C H -0.083480 0.073154 0.500935 0.049 Uiso 1 1 calc R U . . .
C12 C -0.03122(12) 0.14953(7) 0.43407(9) 0.0238(3) Uani 1 1 d . . . . .
C13 C 0.04971(12) 0.17424(7) 0.38286(8) 0.0201(3) Uani 1 1 d . . . . .
H13 H 0.111031 0.148293 0.369651 0.024 Uiso 1 1 calc R U . . .
C14 C 0.26651(12) -0.02362(6) 0.25808(9) 0.0206(3) Uani 1 1 d . . . . .
C15 C 0.19976(12) -0.00414(7) 0.33391(9) 0.0247(3) Uani 1 1 d . . . . .
H15A H 0.150330 -0.038783 0.348649 0.037 Uiso 1 1 calc R U . . .
H15B H 0.154642 0.033271 0.319283 0.037 Uiso 1 1 calc R U . . .
H15C H 0.251880 0.005462 0.381966 0.037 Uiso 1 1 calc R U . . .
C16 C 0.32421(14) -0.08626(7) 0.28375(10) 0.0291(3) Uani 1 1 d . . . . .
H16A H 0.373746 -0.079626 0.334174 0.044 Uiso 1 1 calc R U . . .
H16B H 0.368340 -0.101239 0.237783 0.044 Uiso 1 1 calc R U . . .
H16C H 0.267227 -0.117734 0.295604 0.044 Uiso 1 1 calc R U . . .
C17 C 0.17990(12) -0.03694(7) 0.18539(10) 0.0257(3) Uani 1 1 d . . . . .
H17A H 0.121896 -0.065196 0.204788 0.039 Uiso 1 1 calc R U . . .
H17B H 0.217050 -0.056902 0.139016 0.039 Uiso 1 1 calc R U . . .
H17C H 0.145432 0.002757 0.165922 0.039 Uiso 1 1 calc R U . . .
C18 C 0.59531(12) 0.05486(7) 0.44890(9) 0.0249(3) Uani 1 1 d . . . . .
H18 H 0.648889 0.061103 0.494556 0.030 Uiso 1 1 calc R U . . .
C19 C 0.61507(12) 0.00983(7) 0.38805(9) 0.0251(3) Uani 1 1 d . . . . .
C20 C 0.72076(13) -0.02943(9) 0.39444(11) 0.0362(4) Uani 1 1 d . . . . .
H20A H 0.780104 -0.007629 0.365950 0.054 Uiso 1 1 calc R U . . .
H20B H 0.706177 -0.070457 0.367736 0.054 Uiso 1 1 calc R U . . .
H20C H 0.744523 -0.035649 0.453773 0.054 Uiso 1 1 calc R U . . .
C21 C 0.53633(12) 0.00177(7) 0.32109(9) 0.0228(3) Uani 1 1 d . . . . .
H21 H 0.549182 -0.029766 0.280423 0.027 Uiso 1 1 calc R U . . .
C22 C 0.40776(11) 0.02682(7) 0.14730(9) 0.0200(3) Uani 1 1 d . . . . .
C23 C 0.32779(12) 0.05150(7) 0.07495(9) 0.0240(3) Uani 1 1 d . . . . .
H23A H 0.306993 0.095204 0.086493 0.036 Uiso 1 1 calc R U . . .
H23B H 0.260188 0.025294 0.070493 0.036 Uiso 1 1 calc R U . . .
H23C H 0.365474 0.049670 0.021998 0.036 Uiso 1 1 calc R U . . .
C24 C 0.51036(12) 0.07057(7) 0.14750(9) 0.0251(3) Uani 1 1 d . . . . .
H24A H 0.534994 0.074589 0.090141 0.038 Uiso 1 1 calc R U . . .
H24B H 0.571245 0.052788 0.183976 0.038 Uiso 1 1 calc R U . . .
H24C H 0.490218 0.112230 0.168521 0.038 Uiso 1 1 calc R U . . .
C25 C 0.44651(13) -0.03911(7) 0.12043(9) 0.0271(3) Uani 1 1 d . . . . .
H25A H 0.381304 -0.066907 0.112247 0.041 Uiso 1 1 calc R U . . .
H25B H 0.498471 -0.056580 0.164272 0.041 Uiso 1 1 calc R U . . .
H25C H 0.484400 -0.035747 0.067690 0.041 Uiso 1 1 calc R U . . .
C26 C -0.00691(13) 0.09025(8) 0.08858(10) 0.0300(4) Uani 1 1 d . . . . .
H26A H 0.061934 0.076736 0.061931 0.036 Uiso 1 1 calc R U . . .
H26B H -0.030131 0.131895 0.065586 0.036 Uiso 1 1 calc R U . . .
C27 C -0.09865(15) 0.04271(9) 0.07311(12) 0.0421(4) Uani 1 1 d . . . . .
H27A H -0.068439 -0.000723 0.072268 0.051 Uiso 1 1 calc R U . . .
H27B H -0.142271 0.051082 0.019540 0.051 Uiso 1 1 calc R U . . .
C28 C -0.16907(14) 0.05299(10) 0.14803(13) 0.0456(5) Uani 1 1 d . . . . .
H28A H -0.220033 0.089454 0.138947 0.055 Uiso 1 1 calc R U . . .
H28B H -0.213814 0.015061 0.159763 0.055 Uiso 1 1 calc R U . . .
C29 C -0.08142(13) 0.06570(8) 0.21857(11) 0.0338(4) Uani 1 1 d . . . . .
H29A H -0.110795 0.095114 0.260218 0.041 Uiso 1 1 calc R U . . .
H29B H -0.058819 0.026013 0.247519 0.041 Uiso 1 1 calc R U . . .
C30 C 0.50937(13) 0.24627(8) 0.16828(10) 0.0313(4) Uani 1 1 d . . . . .
H30A H 0.496226 0.292013 0.175053 0.038 Uiso 1 1 calc R U . . .
H30B H 0.464062 0.231177 0.118281 0.038 Uiso 1 1 calc R U . . .
C31 C 0.63260(13) 0.23309(8) 0.15918(10) 0.0327(4) Uani 1 1 d . . . . .
H31A H 0.643314 0.194420 0.125805 0.039 Uiso 1 1 calc R U . . .
H31B H 0.669585 0.268904 0.132164 0.039 Uiso 1 1 calc R U . . .
C32 C 0.67719(14) 0.22465(10) 0.24890(12) 0.0460(5) Uani 1 1 d . . . . .
H32A H 0.725185 0.260678 0.267357 0.055 Uiso 0.5 1 calc R U P A 1
H32B H 0.721280 0.185273 0.255443 0.055 Uiso 0.5 1 calc R U P A 1
H32C H 0.744705 0.197529 0.251393 0.055 Uiso 0.5 1 calc R U P B 2
H32D H 0.697311 0.265943 0.274496 0.055 Uiso 0.5 1 calc R U P B 2
C34 C 0.21980(12) 0.30290(7) 0.35163(9) 0.0228(3) Uani 1 1 d . . . . .
C35 C 0.31161(13) 0.33362(7) 0.30191(11) 0.0301(4) Uani 1 1 d . . . . .
H35A H 0.368023 0.352780 0.341091 0.045 Uiso 1 1 calc R U . . .
H35B H 0.278240 0.366201 0.264720 0.045 Uiso 1 1 calc R U . . .
H35C H 0.347174 0.301494 0.268191 0.045 Uiso 1 1 calc R U . . .
C36 C 0.28110(13) 0.26163(8) 0.41882(10) 0.0285(3) Uani 1 1 d . . . . .
H36A H 0.329377 0.231446 0.391583 0.043 Uiso 1 1 calc R U . . .
H36B H 0.226076 0.238728 0.450403 0.043 Uiso 1 1 calc R U . . .
H36C H 0.326982 0.288384 0.457345 0.043 Uiso 1 1 calc R U . . .
C37 C 0.16226(14) 0.35561(8) 0.40004(11) 0.0327(4) Uani 1 1 d . . . . .
H37A H 0.219412 0.382152 0.429037 0.049 Uiso 1 1 calc R U . . .
H37B H 0.114684 0.336771 0.441384 0.049 Uiso 1 1 calc R U . . .
H37C H 0.116124 0.381388 0.360458 0.049 Uiso 1 1 calc R U . . .
C38 C 0.08415(12) 0.28941(7) 0.20789(9) 0.0224(3) Uani 1 1 d . . . . .
C39 C -0.02190(13) 0.25279(8) 0.17841(10) 0.0285(3) Uani 1 1 d . . . . .
H39A H -0.041318 0.262450 0.119194 0.043 Uiso 1 1 calc R U . . .
H39B H -0.083962 0.265093 0.212507 0.043 Uiso 1 1 calc R U . . .
H39C H -0.008046 0.207456 0.184728 0.043 Uiso 1 1 calc R U . . .
C40 C 0.16545(13) 0.28304(8) 0.13647(9) 0.0295(4) Uani 1 1 d . . . . .
H40A H 0.179018 0.238312 0.125535 0.044 Uiso 1 1 calc R U . . .
H40B H 0.236553 0.303785 0.153187 0.044 Uiso 1 1 calc R U . . .
H40C H 0.132380 0.302987 0.085380 0.044 Uiso 1 1 calc R U . . .
C41 C 0.05017(14) 0.35940(7) 0.21006(10) 0.0319(4) Uani 1 1 d . . . . .
H41A H 0.014554 0.371459 0.155453 0.048 Uiso 1 1 calc R U . . .
H41B H 0.117010 0.385364 0.222048 0.048 Uiso 1 1 calc R U . . .
H41C H -0.002657 0.365894 0.254047 0.048 Uiso 1 1 calc R U . . .
C42 C -0.22157(13) 0.29201(8) 0.45068(11) 0.0344(4) Uani 1 1 d . . . . .
H42A H -0.289814 0.267015 0.455674 0.052 Uiso 1 1 calc R U . . .
H42B H -0.235375 0.324825 0.408031 0.052 Uiso 1 1 calc R U . . .
H42C H -0.200312 0.311698 0.504931 0.052 Uiso 1 1 calc R U . . .
Li1 Li 0.33557(19) 0.17156(11) 0.25633(15) 0.0217(5) Uani 1 1 d . . . . .
Li2 Li 0.15279(19) 0.12722(11) 0.23070(15) 0.0228(5) Uani 1 1 d . . . . .
C60 C 0.5704(5) 0.2215(3) 0.3000(4) 0.0377(13) Uani 0.5 1 d . . P C 1
H60A H 0.575919 0.186141 0.340545 0.045 Uiso 0.5 1 calc R U P C 1
H60B H 0.561073 0.261213 0.331454 0.045 Uiso 0.5 1 calc R U P C 1
C61 C 0.5881(5) 0.1952(2) 0.2930(4) 0.0254(11) Uani 0.5 1 d . . P C 2
H61A H 0.586732 0.211480 0.351130 0.030 Uiso 0.5 1 calc R U P C 2
H61B H 0.598032 0.148857 0.295140 0.030 Uiso 0.5 1 calc R U P C 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
O1 C5 1.3858(16) . ?
O1 Li1 1.872(2) . ?
O1 Li2 1.810(2) . ?
O2 C6 1.3874(16) . ?
O2 Li1 1.813(2) . ?
O2 Li2 1.858(3) . ?
O3 C26 1.4445(18) . ?
O3 C29 1.4419(18) . ?
O3 Li2 1.965(2) . ?
O4 C30 1.4370(18) . ?
O4 Li1 1.964(2) . ?
O4 C60 1.385(7) . ?
O4 C61 1.521(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.510(2) . ?
C2 C3 1.390(2) . ?
C2 C18 1.388(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.4002(19) . ?
C4 C5 1.5605(19) . ?
C4 C21 1.3997(19) . ?
C5 C14 1.6123(18) . ?
C5 C22 1.6242(18) . ?
C6 C7 1.5682(18) . ?
C6 C34 1.612(2) . ?
C6 C38 1.618(2) . ?
C7 C8 1.4004(19) . ?
C7 C13 1.391(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.3930(19) . ?
C9 C10 1.392(2) . ?
C9 C42 1.514(2) . ?
C10 H10 0.9500 . ?
C10 C12 1.385(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C12 1.510(2) . ?
C12 C13 1.4027(19) . ?
C13 H13 0.9500 . ?
C14 C15 1.5423(19) . ?
C14 C16 1.541(2) . ?
C14 C17 1.534(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18 0.9500 . ?
C18 C19 1.391(2) . ?
C19 C20 1.512(2) . ?
C19 C21 1.392(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21 0.9500 . ?
C22 C23 1.545(2) . ?
C22 C24 1.5380(19) . ?
C22 C25 1.542(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.500(2) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.516(3) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.515(2) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.514(2) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.507(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 H32C 0.9900 . ?
C32 H32D 0.9900 . ?
C32 C60 1.555(6) . ?
C32 C61 1.451(6) . ?
C34 C35 1.5355(19) . ?
C34 C36 1.535(2) . ?
C34 C37 1.543(2) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.537(2) . ?
C38 C40 1.5446(19) . ?
C38 C41 1.540(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Li1 Li2 2.392(3) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?

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
C5 O1 Li1 129.48(10) . . ?
C5 O1 Li2 148.19(11) . . ?
Li2 O1 Li1 80.99(11) . . ?
C6 O2 Li1 147.45(11) . . ?
C6 O2 Li2 131.25(11) . . ?
Li1 O2 Li2 81.30(11) . . ?
C26 O3 Li2 121.13(11) . . ?
C29 O3 C26 109.67(11) . . ?
C29 O3 Li2 129.12(12) . . ?
C30 O4 Li1 124.65(12) . . ?
C30 O4 C61 108.8(2) . . ?
C60 O4 C30 105.3(3) . . ?
C60 O4 Li1 129.8(3) . . ?
C61 O4 Li1 123.7(2) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
C3 C2 C1 121.00(13) . . ?
C18 C2 C1 120.17(13) . . ?
C18 C2 C3 118.82(13) . . ?
C2 C3 H3 118.6 . . ?
C2 C3 C4 122.85(13) . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C5 118.57(12) . . ?
C21 C4 C3 116.10(13) . . ?
C21 C4 C5 125.32(12) . . ?
O1 C5 C4 108.20(10) . . ?
O1 C5 C14 108.68(10) . . ?
O1 C5 C22 106.69(10) . . ?
C4 C5 C14 106.78(10) . . ?
C4 C5 C22 111.24(10) . . ?
C14 C5 C22 115.07(11) . . ?
O2 C6 C7 108.32(10) . . ?
O2 C6 C34 108.48(10) . . ?
O2 C6 C38 106.68(10) . . ?
C7 C6 C34 106.37(10) . . ?
C7 C6 C38 110.51(11) . . ?
C34 C6 C38 116.26(11) . . ?
C8 C7 C6 124.58(12) . . ?
C13 C7 C6 118.78(12) . . ?
C13 C7 C8 116.62(12) . . ?
C7 C8 H8 118.9 . . ?
C9 C8 C7 122.24(14) . . ?
C9 C8 H8 118.9 . . ?
C8 C9 C42 120.41(14) . . ?
C10 C9 C8 119.05(14) . . ?
C10 C9 C42 120.52(13) . . ?
C9 C10 H10 119.6 . . ?
C12 C10 C9 120.81(13) . . ?
C12 C10 H10 119.6 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
C10 C12 C11 121.40(13) . . ?
C10 C12 C13 118.53(14) . . ?
C13 C12 C11 120.06(14) . . ?
C7 C13 C12 122.72(13) . . ?
C7 C13 H13 118.6 . . ?
C12 C13 H13 118.6 . . ?
C15 C14 C5 108.58(11) . . ?
C16 C14 C5 115.66(11) . . ?
C16 C14 C15 105.49(12) . . ?
C17 C14 C5 111.82(11) . . ?
C17 C14 C15 106.47(12) . . ?
C17 C14 C16 108.25(12) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C2 C18 H18 119.7 . . ?
C2 C18 C19 120.63(14) . . ?
C19 C18 H18 119.7 . . ?
C18 C19 C20 120.44(14) . . ?
C18 C19 C21 118.95(13) . . ?
C21 C19 C20 120.61(14) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C4 C21 H21 118.7 . . ?
C19 C21 C4 122.59(13) . . ?
C19 C21 H21 118.7 . . ?
C23 C22 C5 110.09(11) . . ?
C24 C22 C5 109.29(11) . . ?
C24 C22 C23 104.80(12) . . ?
C24 C22 C25 107.20(11) . . ?
C25 C22 C5 118.17(11) . . ?
C25 C22 C23 106.45(12) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C26 H26A 110.7 . . ?
O3 C26 H26B 110.7 . . ?
O3 C26 C27 105.42(13) . . ?
H26A C26 H26B 108.8 . . ?
C27 C26 H26A 110.7 . . ?
C27 C26 H26B 110.7 . . ?
C26 C27 H27A 111.4 . . ?
C26 C27 H27B 111.4 . . ?
C26 C27 C28 102.01(14) . . ?
H27A C27 H27B 109.2 . . ?
C28 C27 H27A 111.4 . . ?
C28 C27 H27B 111.4 . . ?
C27 C28 H28A 111.2 . . ?
C27 C28 H28B 111.2 . . ?
H28A C28 H28B 109.2 . . ?
C29 C28 C27 102.59(13) . . ?
C29 C28 H28A 111.2 . . ?
C29 C28 H28B 111.2 . . ?
O3 C29 C28 105.53(14) . . ?
O3 C29 H29A 110.6 . . ?
O3 C29 H29B 110.6 . . ?
C28 C29 H29A 110.6 . . ?
C28 C29 H29B 110.6 . . ?
H29A C29 H29B 108.8 . . ?
O4 C30 H30A 110.7 . . ?
O4 C30 H30B 110.7 . . ?
O4 C30 C31 105.42(13) . . ?
H30A C30 H30B 108.8 . . ?
C31 C30 H30A 110.7 . . ?
C31 C30 H30B 110.7 . . ?
C30 C31 H31A 111.2 . . ?
C30 C31 H31B 111.2 . . ?
H31A C31 H31B 109.1 . . ?
C32 C31 C30 102.91(13) . . ?
C32 C31 H31A 111.2 . . ?
C32 C31 H31B 111.2 . . ?
C31 C32 H32A 110.9 . . ?
C31 C32 H32B 110.9 . . ?
C31 C32 H32C 110.5 . . ?
C31 C32 H32D 110.5 . . ?
C31 C32 C60 104.2(3) . . ?
H32A C32 H32B 108.9 . . ?
H32C C32 H32D 108.7 . . ?
C60 C32 H32A 110.9 . . ?
C60 C32 H32B 110.9 . . ?
C61 C32 C31 106.3(3) . . ?
C61 C32 H32C 110.5 . . ?
C61 C32 H32D 110.5 . . ?
C35 C34 C6 112.31(12) . . ?
C35 C34 C36 105.98(12) . . ?
C35 C34 C37 107.64(12) . . ?
C36 C34 C6 108.22(11) . . ?
C36 C34 C37 105.86(13) . . ?
C37 C34 C6 116.18(12) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C39 C38 C6 109.48(11) . . ?
C39 C38 C40 105.89(12) . . ?
C39 C38 C41 106.29(12) . . ?
C40 C38 C6 110.34(11) . . ?
C41 C38 C6 117.94(12) . . ?
C41 C38 C40 106.19(12) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C9 C42 H42A 109.5 . . ?
C9 C42 H42B 109.5 . . ?
C9 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 Li1 O4 130.43(13) . . ?
O1 Li1 Li2 48.36(8) . . ?
O2 Li1 O1 97.95(11) . . ?
O2 Li1 O4 129.97(13) . . ?
O2 Li1 Li2 50.16(8) . . ?
O4 Li1 Li2 163.37(14) . . ?
O1 Li2 O2 98.60(11) . . ?
O1 Li2 O3 125.84(13) . . ?
O1 Li2 Li1 50.65(8) . . ?
O2 Li2 O3 134.50(13) . . ?
O2 Li2 Li1 48.53(8) . . ?
O3 Li2 Li1 165.00(14) . . ?
O4 C60 C32 106.6(4) . . ?
O4 C60 H60A 110.4 . . ?
O4 C60 H60B 110.4 . . ?
C32 C60 H60A 110.4 . . ?
C32 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
O4 C61 H61A 110.7 . . ?
O4 C61 H61B 110.7 . . ?
C32 C61 O4 105.0(4) . . ?
C32 C61 H61A 110.7 . . ?
C32 C61 H61B 110.7 . . ?
H61A C61 H61B 108.8 . . ?

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
O1 C5 C14 C15 -48.87(14) . . . . ?
O1 C5 C14 C16 -167.16(11) . . . . ?
O1 C5 C14 C17 68.32(14) . . . . ?
O1 C5 C22 C23 -36.81(14) . . . . ?
O1 C5 C22 C24 77.78(13) . . . . ?
O1 C5 C22 C25 -159.35(12) . . . . ?
O2 C6 C7 C8 -167.52(13) . . . . ?
O2 C6 C7 C13 13.86(17) . . . . ?
O2 C6 C34 C35 68.43(14) . . . . ?
O2 C6 C34 C36 -48.21(14) . . . . ?
O2 C6 C34 C37 -167.06(12) . . . . ?
O2 C6 C38 C39 80.63(13) . . . . ?
O2 C6 C38 C40 -35.52(15) . . . . ?
O2 C6 C38 C41 -157.75(12) . . . . ?
O3 C26 C27 C28 33.88(17) . . . . ?
O4 C30 C31 C32 -30.69(17) . . . . ?
C1 C2 C3 C4 179.61(13) . . . . ?
C1 C2 C18 C19 179.03(14) . . . . ?
C2 C3 C4 C5 -178.72(12) . . . . ?
C2 C3 C4 C21 1.9(2) . . . . ?
C2 C18 C19 C20 -179.61(14) . . . . ?
C2 C18 C19 C21 0.7(2) . . . . ?
C3 C2 C18 C19 -1.6(2) . . . . ?
C3 C4 C5 O1 20.91(16) . . . . ?
C3 C4 C5 C14 -95.92(13) . . . . ?
C3 C4 C5 C22 137.78(12) . . . . ?
C3 C4 C21 C19 -2.8(2) . . . . ?
C4 C5 C14 C15 67.64(13) . . . . ?
C4 C5 C14 C16 -50.66(15) . . . . ?
C4 C5 C14 C17 -175.17(11) . . . . ?
C4 C5 C22 C23 -154.61(11) . . . . ?
C4 C5 C22 C24 -40.02(15) . . . . ?
C4 C5 C22 C25 82.85(15) . . . . ?
C5 O1 Li1 O2 -161.51(11) . . . . ?
C5 O1 Li1 O4 32.3(2) . . . . ?
C5 O1 Li1 Li2 -169.76(15) . . . . ?
C5 O1 Li2 O2 156.85(17) . . . . ?
C5 O1 Li2 O3 -33.5(3) . . . . ?
C5 O1 Li2 Li1 164.9(2) . . . . ?
C5 C4 C21 C19 177.83(13) . . . . ?
C6 O2 Li1 O1 172.16(16) . . . . ?
C6 O2 Li1 O4 -21.5(3) . . . . ?
C6 O2 Li1 Li2 -179.8(2) . . . . ?
C6 O2 Li2 O1 -171.82(11) . . . . ?
C6 O2 Li2 O3 20.0(3) . . . . ?
C6 O2 Li2 Li1 179.87(16) . . . . ?
C6 C7 C8 C9 -179.46(13) . . . . ?
C6 C7 C13 C12 -179.68(13) . . . . ?
C7 C6 C34 C35 -175.25(11) . . . . ?
C7 C6 C34 C36 68.12(13) . . . . ?
C7 C6 C34 C37 -50.73(16) . . . . ?
C7 C6 C38 C39 -36.91(14) . . . . ?
C7 C6 C38 C40 -153.06(12) . . . . ?
C7 C6 C38 C41 84.72(15) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C7 C8 C9 C42 177.83(14) . . . . ?
C8 C7 C13 C12 1.6(2) . . . . ?
C8 C9 C10 C12 1.5(2) . . . . ?
C9 C10 C12 C11 178.07(14) . . . . ?
C9 C10 C12 C13 -0.7(2) . . . . ?
C10 C12 C13 C7 -0.9(2) . . . . ?
C11 C12 C13 C7 -179.67(14) . . . . ?
C13 C7 C8 C9 -0.8(2) . . . . ?
C14 C5 C22 C23 83.81(14) . . . . ?
C14 C5 C22 C24 -161.60(11) . . . . ?
C14 C5 C22 C25 -38.73(17) . . . . ?
C18 C2 C3 C4 0.2(2) . . . . ?
C18 C19 C21 C4 1.6(2) . . . . ?
C20 C19 C21 C4 -178.09(14) . . . . ?
C21 C4 C5 O1 -159.76(13) . . . . ?
C21 C4 C5 C14 83.42(15) . . . . ?
C21 C4 C5 C22 -42.88(18) . . . . ?
C22 C5 C14 C15 -168.39(11) . . . . ?
C22 C5 C14 C16 73.32(15) . . . . ?
C22 C5 C14 C17 -51.20(15) . . . . ?
C26 O3 C29 C28 -7.72(17) . . . . ?
C26 C27 C28 C29 -37.80(18) . . . . ?
C27 C28 C29 O3 28.53(18) . . . . ?
C29 O3 C26 C27 -16.67(17) . . . . ?
C30 O4 C60 C32 -33.9(4) . . . . ?
C30 O4 C61 C32 4.5(3) . . . . ?
C30 C31 C32 C60 10.2(3) . . . . ?
C30 C31 C32 C61 34.1(3) . . . . ?
C31 C32 C60 O4 14.0(4) . . . . ?
C31 C32 C61 O4 -24.0(3) . . . . ?
C34 C6 C7 C8 76.04(16) . . . . ?
C34 C6 C7 C13 -102.58(14) . . . . ?
C34 C6 C38 C39 -158.25(11) . . . . ?
C34 C6 C38 C40 85.60(14) . . . . ?
C34 C6 C38 C41 -36.62(17) . . . . ?
C38 C6 C7 C8 -50.99(17) . . . . ?
C38 C6 C7 C13 130.39(13) . . . . ?
C38 C6 C34 C35 -51.73(15) . . . . ?
C38 C6 C34 C36 -168.37(11) . . . . ?
C38 C6 C34 C37 72.78(16) . . . . ?
C42 C9 C10 C12 -177.04(14) . . . . ?
Li1 O1 C5 C4 34.92(17) . . . . ?
Li1 O1 C5 C14 150.51(13) . . . . ?
Li1 O1 C5 C22 -84.86(15) . . . . ?
Li1 O1 Li2 O2 -8.06(11) . . . . ?
Li1 O1 Li2 O3 161.55(18) . . . . ?
Li1 O2 C6 C7 -135.07(19) . . . . ?
Li1 O2 C6 C34 -20.0(2) . . . . ?
Li1 O2 C6 C38 106.0(2) . . . . ?
Li1 O2 Li2 O1 8.31(12) . . . . ?
Li1 O2 Li2 O3 -159.9(2) . . . . ?
Li1 O4 C30 C31 -144.85(13) . . . . ?
Li1 O4 C60 C32 152.5(2) . . . . ?
Li1 O4 C61 C32 166.22(19) . . . . ?
Li2 O1 C5 C4 -125.6(2) . . . . ?
Li2 O1 C5 C14 -10.0(3) . . . . ?
Li2 O1 C5 C22 114.6(2) . . . . ?
Li2 O1 Li1 O2 8.24(12) . . . . ?
Li2 O1 Li1 O4 -157.95(19) . . . . ?
Li2 O2 C6 C7 45.18(18) . . . . ?
Li2 O2 C6 C34 160.24(13) . . . . ?
Li2 O2 C6 C38 -73.80(16) . . . . ?
Li2 O2 Li1 O1 -8.02(11) . . . . ?
Li2 O2 Li1 O4 158.27(19) . . . . ?
Li2 O3 C26 C27 160.31(13) . . . . ?
Li2 O3 C29 C28 175.62(14) . . . . ?
C60 O4 C30 C31 41.1(3) . . . . ?
C61 O4 C30 C31 16.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
