# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_jmwmr202_mo_abs
_audit_block_doi                 10.5517/ccdc.csd.cc2d049w
_database_code_depnum_ccdc_archive 'CCDC 2204667'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-08-31
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 Fe N2 O6, H2 O, C H4 O'
_chemical_formula_sum            'C27 H37 Fe N2 O8'
_chemical_formula_weight         573.43
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C27 H37 N2 O8 Fe'
_chemical_oxdiff_usercomment     'Fe(SALPN)acac complex from iPrOH'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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                   11.2988(4)
_cell_length_b                   29.2753(7)
_cell_length_c                   8.8713(3)
_cell_angle_alpha                90
_cell_angle_beta                 108.177(4)
_cell_angle_gamma                90
_cell_volume                     2787.98(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17911
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      33.7170
_cell_measurement_theta_min      2.3460
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.754
_exptl_absorpt_coefficient_mu    0.592
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.193
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1212
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
2 41 -1 0.1329
-2 -41 1 0.1329
5 17 -11 0.2104
4 34 -7 0.1378
15 11 -2 0.0498
-15 -11 1 0.0418
0 -41 -2 0.1556
-4 2 12 0.1959

_exptl_crystal_size_max          0.506
_exptl_crystal_size_mid          0.329
_exptl_crystal_size_min          0.098
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.1025 40.8233 -1.2860 0.8047 0.0635 -0.5902
-2.1025 -40.8233 1.2860 -0.8047 -0.0635 0.5902
5.2600 17.1614 -11.3622 0.9165 0.0727 0.3934
4.1920 33.6963 -7.1362 0.9888 0.0782 -0.1270
14.6943 11.3649 -1.7583 0.3017 0.9161 -0.1406
-14.6940 -10.9639 1.4583 -0.2785 -0.9232 0.1524
0.0992 -40.9084 -1.5989 -0.6519 0.0170 0.7581
-3.9645 1.9018 12.4726 -0.6319 0.0160 -0.7749

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0544
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            43657
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.669
_diffrn_reflns_theta_min         2.353
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -28.00  54.00   0.50   10.00    --  -12.24  65.00  63.00  164
  2  ω      2.00  85.00   0.50   10.00    --   12.86  65.00  63.00  166
  3  ω    -59.00   3.00   0.50   10.00    --  -12.24 -57.00 120.00  124
  4  ω    -84.00  -1.00   0.50   10.00    --  -12.24 -65.00 -71.00  166
  5  ω    -59.00 -11.00   0.50   10.00    --   12.86 -19.00-120.00   96
  6  ω     46.00  85.00   0.50   10.00    --   12.86-178.00  60.00   78
  7  ω     46.00  84.00   0.50   10.00    --   12.86-178.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0002097000
_diffrn_orient_matrix_UB_12      0.0180213000
_diffrn_orient_matrix_UB_13      -0.0533442000
_diffrn_orient_matrix_UB_21      0.0658976000
_diffrn_orient_matrix_UB_22      -0.0011320000
_diffrn_orient_matrix_UB_23      0.0224005000
_diffrn_orient_matrix_UB_31      -0.0043760000
_diffrn_orient_matrix_UB_32      -0.0161561000
_diffrn_orient_matrix_UB_33      -0.0610543000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7117
_reflns_number_total             9552
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.414
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     360
_refine_ls_number_reflns         9552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0349P)²+1.0254P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0871
_refine_ls_wR_factor_ref         0.0950
_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:
 C12(H12A,H12B), C20(H20A,H20B), C10(H10A,H10B), C2(H2A,H2B), C11(H11A,H11B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C6(H6), C9(H9), C13(H13), C17(H17), C15(H15), C4(H4), C16(H16),
 C5(H5)
2.c Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C1(H1A,H1B,H1C), C22(H22A,H22B,H22C), C27(H27A,H27B,
 H27C), C21(H21A,H21B,H21C)
;
_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
Fe1 Fe 0.51117(2) 0.60716(2) 0.69871(2) 0.01409(5) Uani 1 1 d . . . . .
O3 O 0.50352(9) 0.66277(3) 0.57714(12) 0.01607(19) Uani 1 1 d . . . . .
O6 O 0.57187(9) 0.57628(3) 0.53449(12) 0.0179(2) Uani 1 1 d . . . . .
O2 O 0.33474(9) 0.59555(3) 0.60556(12) 0.01610(19) Uani 1 1 d . . . . .
O5 O 0.54973(9) 0.54778(3) 0.82141(12) 0.0185(2) Uani 1 1 d . . . . .
O1 O 0.12036(9) 0.56434(4) 0.42016(12) 0.0201(2) Uani 1 1 d . . . . .
O4 O 0.43529(10) 0.71463(3) 0.32297(12) 0.0216(2) Uani 1 1 d . . . . .
O7 O 0.27722(11) 0.63364(4) 0.29131(14) 0.0260(2) Uani 1 1 d . . . . .
N1 N 0.46843(11) 0.63463(4) 0.90048(14) 0.0176(2) Uani 1 1 d . . . . .
O8 O 0.03574(12) 0.66123(5) 0.15568(16) 0.0338(3) Uani 1 1 d . . . . .
N2 N 0.69674(11) 0.62834(4) 0.82987(15) 0.0193(2) Uani 1 1 d . . . . .
C7 C 0.24786(13) 0.61349(5) 0.81345(17) 0.0177(3) Uani 1 1 d . . . . .
C8 C 0.23992(12) 0.59643(4) 0.66238(17) 0.0149(2) Uani 1 1 d . . . . .
C25 C 0.62962(12) 0.53862(5) 0.54178(17) 0.0172(3) Uani 1 1 d . . . . .
C19 C 0.59335(13) 0.68243(4) 0.53563(17) 0.0165(3) Uani 1 1 d . . . . .
C3 C 0.12262(13) 0.57966(5) 0.56641(17) 0.0174(3) Uani 1 1 d . . . . .
C14 C 0.72066(13) 0.67880(5) 0.62317(18) 0.0188(3) Uani 1 1 d . . . . .
C24 C 0.65100(13) 0.50718(5) 0.66608(18) 0.0205(3) Uani 1 1 d . . . . .
H24 H 0.696187 0.480208 0.660460 0.025 Uiso 1 1 calc R U . . .
C6 C 0.14273(14) 0.61254(5) 0.86830(19) 0.0232(3) Uani 1 1 d . . . . .
H6 H 0.149341 0.624082 0.970682 0.028 Uiso 1 1 calc R U . . .
C9 C 0.36126(14) 0.63200(5) 0.92177(17) 0.0192(3) Uani 1 1 d . . . . .
H9 H 0.355931 0.643506 1.019577 0.023 Uiso 1 1 calc R U . . .
C13 C 0.76248(13) 0.65524(5) 0.77374(19) 0.0199(3) Uani 1 1 d . . . . .
H13 H 0.846389 0.660106 0.837098 0.024 Uiso 1 1 calc R U . . .
C23 C 0.61015(12) 0.51297(5) 0.79756(18) 0.0187(3) Uani 1 1 d . . . . .
C18 C 0.56047(14) 0.71132(5) 0.39956(17) 0.0188(3) Uani 1 1 d . . . . .
C17 C 0.65127(15) 0.73379(5) 0.35353(19) 0.0240(3) Uani 1 1 d . . . . .
H17 H 0.627941 0.752374 0.261132 0.029 Uiso 1 1 calc R U . . .
C15 C 0.81130(14) 0.70286(5) 0.5748(2) 0.0237(3) Uani 1 1 d . . . . .
H15 H 0.896749 0.700502 0.635468 0.028 Uiso 1 1 calc R U . . .
C26 C 0.67783(15) 0.52832(5) 0.4061(2) 0.0251(3) Uani 1 1 d . . . . .
H26A H 0.607684 0.525452 0.308133 0.038 Uiso 1 1 calc R U . . .
H26B H 0.724773 0.499613 0.426741 0.038 Uiso 1 1 calc R U . . .
H26C H 0.732551 0.553149 0.394591 0.038 Uiso 1 1 calc R U . . .
C12 C 0.75588(14) 0.61076(5) 0.99109(19) 0.0257(3) Uani 1 1 d . . . . .
H12A H 0.836998 0.626197 1.038283 0.031 Uiso 1 1 calc R U . . .
H12B H 0.771839 0.577637 0.985864 0.031 Uiso 1 1 calc R U . . .
C20 C 0.39524(16) 0.74969(5) 0.20295(19) 0.0271(3) Uani 1 1 d . . . . .
H20A H 0.419183 0.741343 0.108275 0.033 Uiso 1 1 calc R U . . .
H20B H 0.435226 0.779168 0.244361 0.033 Uiso 1 1 calc R U . . .
C10 C 0.56950(15) 0.65378(5) 1.03365(18) 0.0241(3) Uani 1 1 d . . . . .
H10A H 0.535851 0.663058 1.119572 0.029 Uiso 1 1 calc R U . . .
H10B H 0.603885 0.681286 0.997478 0.029 Uiso 1 1 calc R U . . .
C2 C 0.00243(13) 0.54959(5) 0.31565(18) 0.0219(3) Uani 1 1 d . . . . .
H2A H -0.057881 0.575166 0.293137 0.026 Uiso 1 1 calc R U . . .
H2B H -0.031118 0.524445 0.364946 0.026 Uiso 1 1 calc R U . . .
C11 C 0.67305(15) 0.61872(6) 1.0973(2) 0.0296(4) Uani 1 1 d . . . . .
H11A H 0.634861 0.589264 1.111566 0.036 Uiso 1 1 calc R U . . .
H11B H 0.726446 0.628889 1.203096 0.036 Uiso 1 1 calc R U . . .
C4 C 0.02114(14) 0.57899(5) 0.62276(19) 0.0226(3) Uani 1 1 d . . . . .
H4 H -0.056519 0.567456 0.557419 0.027 Uiso 1 1 calc R U . . .
C16 C 0.77698(15) 0.72942(5) 0.4417(2) 0.0267(3) Uani 1 1 d . . . . .
H16 H 0.838636 0.744945 0.408917 0.032 Uiso 1 1 calc R U . . .
C5 C 0.03205(14) 0.59512(6) 0.7749(2) 0.0259(3) Uani 1 1 d . . . . .
H5 H -0.037562 0.593967 0.813282 0.031 Uiso 1 1 calc R U . . .
C1 C 0.02276(15) 0.53348(6) 0.16523(19) 0.0276(3) Uani 1 1 d . . . . .
H1A H -0.056451 0.522909 0.091327 0.041 Uiso 1 1 calc R U . . .
H1B H 0.082855 0.508277 0.189035 0.041 Uiso 1 1 calc R U . . .
H1C H 0.055155 0.558706 0.117001 0.041 Uiso 1 1 calc R U . . .
C22 C 0.63860(16) 0.47660(6) 0.9236(2) 0.0285(3) Uani 1 1 d . . . . .
H22A H 0.705331 0.487197 1.016910 0.043 Uiso 1 1 calc R U . . .
H22B H 0.665277 0.448672 0.882549 0.043 Uiso 1 1 calc R U . . .
H22C H 0.563742 0.470229 0.953497 0.043 Uiso 1 1 calc R U . . .
C27 C -0.00601(17) 0.68553(7) 0.2666(2) 0.0358(4) Uani 1 1 d . . . . .
H27A H -0.093511 0.694099 0.218042 0.054 Uiso 1 1 calc R U . . .
H27B H 0.044478 0.713150 0.299484 0.054 Uiso 1 1 calc R U . . .
H27C H 0.001990 0.666228 0.359563 0.054 Uiso 1 1 calc R U . . .
C21 C 0.25651(18) 0.75387(7) 0.1597(3) 0.0412(5) Uani 1 1 d . . . . .
H21A H 0.227381 0.778085 0.080454 0.062 Uiso 1 1 calc R U . . .
H21B H 0.233663 0.761434 0.254604 0.062 Uiso 1 1 calc R U . . .
H21C H 0.217727 0.724834 0.115674 0.062 Uiso 1 1 calc R U . . .
H7A H 0.282(2) 0.6175(8) 0.365(3) 0.047(7) Uiso 1 1 d . . . . .
H7B H 0.328(2) 0.6534(8) 0.326(3) 0.046(7) Uiso 1 1 d . . . . .
H8 H 0.108(2) 0.6540(9) 0.204(3) 0.059(8) Uiso 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
Fe1 O3 1.9397(10) . ?
Fe1 O6 2.0084(10) . ?
Fe1 O2 1.9351(10) . ?
Fe1 O5 2.0251(10) . ?
Fe1 N1 2.1501(12) . ?
Fe1 N2 2.1476(12) . ?
O3 C19 1.3154(16) . ?
O6 C25 1.2724(16) . ?
O2 C8 1.3188(16) . ?
O5 C23 1.2803(17) . ?
O1 C3 1.3655(17) . ?
O1 C2 1.4321(17) . ?
O4 C18 1.3682(18) . ?
O4 C20 1.4463(18) . ?
O7 H7A 0.80(3) . ?
O7 H7B 0.80(2) . ?
N1 C9 1.2847(19) . ?
N1 C10 1.4740(19) . ?
O8 C27 1.410(2) . ?
O8 H8 0.82(3) . ?
N2 C13 1.2848(19) . ?
N2 C12 1.470(2) . ?
C7 C8 1.407(2) . ?
C7 C6 1.417(2) . ?
C7 C9 1.446(2) . ?
C8 C3 1.421(2) . ?
C25 C24 1.398(2) . ?
C25 C26 1.499(2) . ?
C19 C14 1.409(2) . ?
C19 C18 1.425(2) . ?
C3 C4 1.387(2) . ?
C14 C13 1.446(2) . ?
C14 C15 1.415(2) . ?
C24 H24 0.9500 . ?
C24 C23 1.392(2) . ?
C6 H6 0.9500 . ?
C6 C5 1.365(2) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C23 C22 1.505(2) . ?
C18 C17 1.383(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.397(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.365(2) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C11 1.539(2) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.498(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.526(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.499(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C4 H4 0.9500 . ?
C4 C5 1.399(2) . ?
C16 H16 0.9500 . ?
C5 H5 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
O3 Fe1 O6 86.59(4) . . ?
O3 Fe1 O5 169.78(4) . . ?
O3 Fe1 N1 99.58(4) . . ?
O3 Fe1 N2 85.73(4) . . ?
O6 Fe1 O5 86.48(4) . . ?
O6 Fe1 N1 171.28(4) . . ?
O6 Fe1 N2 91.51(4) . . ?
O2 Fe1 O3 92.79(4) . . ?
O2 Fe1 O6 98.66(4) . . ?
O2 Fe1 O5 95.68(4) . . ?
O2 Fe1 N1 87.26(4) . . ?
O2 Fe1 N2 169.62(4) . . ?
O5 Fe1 N1 86.56(4) . . ?
O5 Fe1 N2 86.94(4) . . ?
N2 Fe1 N1 82.87(5) . . ?
C19 O3 Fe1 128.20(9) . . ?
C25 O6 Fe1 129.71(9) . . ?
C8 O2 Fe1 133.22(9) . . ?
C23 O5 Fe1 129.10(9) . . ?
C3 O1 C2 116.87(11) . . ?
C18 O4 C20 116.96(11) . . ?
H7A O7 H7B 105(2) . . ?
C9 N1 Fe1 124.53(10) . . ?
C9 N1 C10 115.78(12) . . ?
C10 N1 Fe1 119.37(9) . . ?
C27 O8 H8 105.0(18) . . ?
C13 N2 Fe1 123.49(10) . . ?
C13 N2 C12 116.70(13) . . ?
C12 N2 Fe1 119.79(9) . . ?
C8 C7 C6 120.59(13) . . ?
C8 C7 C9 123.11(13) . . ?
C6 C7 C9 116.30(13) . . ?
O2 C8 C7 123.58(12) . . ?
O2 C8 C3 118.78(12) . . ?
C7 C8 C3 117.64(12) . . ?
O6 C25 C24 124.76(13) . . ?
O6 C25 C26 116.27(13) . . ?
C24 C25 C26 118.97(13) . . ?
O3 C19 C14 123.83(13) . . ?
O3 C19 C18 118.48(13) . . ?
C14 C19 C18 117.58(12) . . ?
O1 C3 C8 114.86(12) . . ?
O1 C3 C4 124.43(13) . . ?
C4 C3 C8 120.71(13) . . ?
C19 C14 C13 121.90(12) . . ?
C19 C14 C15 120.40(14) . . ?
C15 C14 C13 117.31(13) . . ?
C25 C24 H24 118.0 . . ?
C23 C24 C25 124.03(13) . . ?
C23 C24 H24 118.0 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.41(14) . . ?
C5 C6 H6 119.8 . . ?
N1 C9 C7 127.24(13) . . ?
N1 C9 H9 116.4 . . ?
C7 C9 H9 116.4 . . ?
N2 C13 C14 126.07(13) . . ?
N2 C13 H13 117.0 . . ?
C14 C13 H13 117.0 . . ?
O5 C23 C24 124.66(13) . . ?
O5 C23 C22 116.22(13) . . ?
C24 C23 C22 119.12(13) . . ?
O4 C18 C19 114.75(12) . . ?
O4 C18 C17 124.52(13) . . ?
C17 C18 C19 120.73(14) . . ?
C18 C17 H17 119.7 . . ?
C18 C17 C16 120.62(15) . . ?
C16 C17 H17 119.7 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.57(15) . . ?
C16 C15 H15 119.7 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C12 H12A 109.4 . . ?
N2 C12 H12B 109.4 . . ?
N2 C12 C11 111.34(12) . . ?
H12A C12 H12B 108.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
O4 C20 H20A 110.1 . . ?
O4 C20 H20B 110.1 . . ?
O4 C20 C21 107.98(13) . . ?
H20A C20 H20B 108.4 . . ?
C21 C20 H20A 110.1 . . ?
C21 C20 H20B 110.1 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 C11 110.71(13) . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
O1 C2 H2A 110.2 . . ?
O1 C2 H2B 110.2 . . ?
O1 C2 C1 107.53(12) . . ?
H2A C2 H2B 108.5 . . ?
C1 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
C12 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
C10 C11 C12 114.70(13) . . ?
C10 C11 H11A 108.6 . . ?
C10 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.61(14) . . ?
C5 C4 H4 119.7 . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.07(14) . . ?
C15 C16 H16 120.0 . . ?
C6 C5 C4 119.99(14) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O8 C27 H27A 109.5 . . ?
O8 C27 H27B 109.5 . . ?
O8 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O7 H7A O2 0.80(3) 2.13(3) 2.8822(16) 158(2) . yes
O8 H8 O7 0.82(3) 1.92(3) 2.7380(18) 172(3) . yes

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 O3 C19 C14 -28.30(19) . . . . ?
Fe1 O3 C19 C18 155.55(10) . . . . ?
Fe1 O6 C25 C24 8.0(2) . . . . ?
Fe1 O6 C25 C26 -171.59(10) . . . . ?
Fe1 O2 C8 C7 9.38(19) . . . . ?
Fe1 O2 C8 C3 -171.14(9) . . . . ?
Fe1 O5 C23 C24 -7.7(2) . . . . ?
Fe1 O5 C23 C22 171.63(10) . . . . ?
Fe1 N1 C9 C7 -4.5(2) . . . . ?
Fe1 N1 C10 C11 -55.45(15) . . . . ?
Fe1 N2 C13 C14 6.2(2) . . . . ?
Fe1 N2 C12 C11 -53.33(16) . . . . ?
O3 C19 C14 C13 -4.3(2) . . . . ?
O3 C19 C14 C15 -176.85(13) . . . . ?
O3 C19 C18 O4 -1.44(18) . . . . ?
O3 C19 C18 C17 178.20(13) . . . . ?
O6 C25 C24 C23 0.8(2) . . . . ?
O2 C8 C3 O1 -0.63(18) . . . . ?
O2 C8 C3 C4 178.54(12) . . . . ?
O1 C3 C4 C5 179.55(14) . . . . ?
O4 C18 C17 C16 178.16(13) . . . . ?
N1 C10 C11 C12 74.36(17) . . . . ?
N2 C12 C11 C10 -16.60(19) . . . . ?
C7 C8 C3 O1 178.88(12) . . . . ?
C7 C8 C3 C4 -2.0(2) . . . . ?
C7 C6 C5 C4 -1.4(2) . . . . ?
C8 C7 C6 C5 -0.2(2) . . . . ?
C8 C7 C9 N1 -1.9(2) . . . . ?
C8 C3 C4 C5 0.5(2) . . . . ?
C25 C24 C23 O5 -0.8(2) . . . . ?
C25 C24 C23 C22 179.81(14) . . . . ?
C19 C14 C13 N2 14.2(2) . . . . ?
C19 C14 C15 C16 -0.9(2) . . . . ?
C19 C18 C17 C16 -1.4(2) . . . . ?
C3 O1 C2 C1 -178.81(12) . . . . ?
C3 C4 C5 C6 1.2(2) . . . . ?
C14 C19 C18 O4 -177.83(12) . . . . ?
C14 C19 C18 C17 1.8(2) . . . . ?
C14 C15 C16 C17 1.3(2) . . . . ?
C6 C7 C8 O2 -178.70(12) . . . . ?
C6 C7 C8 C3 1.8(2) . . . . ?
C6 C7 C9 N1 177.05(14) . . . . ?
C9 N1 C10 C11 118.40(14) . . . . ?
C9 C7 C8 O2 0.2(2) . . . . ?
C9 C7 C8 C3 -179.26(12) . . . . ?
C9 C7 C6 C5 -179.18(14) . . . . ?
C13 N2 C12 C11 128.36(14) . . . . ?
C13 C14 C15 C16 -173.76(14) . . . . ?
C18 O4 C20 C21 -168.27(14) . . . . ?
C18 C19 C14 C13 171.90(13) . . . . ?
C18 C19 C14 C15 -0.7(2) . . . . ?
C18 C17 C16 C15 -0.1(2) . . . . ?
C15 C14 C13 N2 -173.04(14) . . . . ?
C26 C25 C24 C23 -179.64(14) . . . . ?
C12 N2 C13 C14 -175.59(14) . . . . ?
C20 O4 C18 C19 168.83(13) . . . . ?
C20 O4 C18 C17 -10.8(2) . . . . ?
C10 N1 C9 C7 -178.01(13) . . . . ?
C2 O1 C3 C8 -176.46(12) . . . . ?
C2 O1 C3 C4 4.4(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.383
_oxdiff_exptl_absorpt_empirical_full_min 0.750
####################################################################### 
# 
# 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_jmwmr205_syn
_audit_block_doi                 10.5517/ccdc.csd.cc2d04cy
_database_code_depnum_ccdc_archive 'CCDC 2204669'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-09-01 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H31 Fe N2 O6'
_chemical_formula_sum            'C26 H31 Fe N2 O6'
_chemical_formula_weight         523.38
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   33.115(7)
_cell_length_b                   8.0690(16)
_cell_length_c                   23.502(5)
_cell_angle_alpha                90
_cell_angle_beta                 128.93(3)
_cell_angle_gamma                90
_cell_volume                     4885(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1427
_cell_measurement_temperature    100.0(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.62
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.662
_exptl_absorpt_correction_T_max  0.8623
_exptl_absorpt_correction_T_min  0.7084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1880 before and 0.0790 after correction.
The Ratio of minimum to maximum transmission is 0.8215.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   ?
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0821
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            43326
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.237
_diffrn_reflns_theta_min         1.581
_diffrn_ambient_temperature      100.0(2)
_diffrn_detector_area_resol_mean 13.3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_detector_type 'Dectris Eiger 16M'
_diffrn_measurement_device_type  'MX2 Beamline Australian Synchrotron'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'MX2 Beamline Australian Synchrotron'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6367
_reflns_number_total             7263
_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       'XDS (Kabsch, 2010)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.829
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       0.0016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         7263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.070
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0622P)²+2.9616P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1262
_refine_ls_wR_factor_ref         0.1313
_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:
 C11(H11A,H11B), C10(H10A,H10B), C12(H12A,H12B), C2(H2A,H2B), C20(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C9(H9), C13(H13), C5(H5), C4(H4), C6(H6), C17(H17), C19(H19), C18(H18),
 C24(H24)
2.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C1(H1A,H1B,H1C), C26(H26A,H26B,H26C), 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
Fe1 Fe 0.35562(2) 0.71581(3) 0.17957(2) 0.02460(9) Uani 1 1 d . . . . .
O2 O 0.32472(4) 0.84051(14) 0.21427(6) 0.0275(2) Uani 1 1 d . . . . .
O5 O 0.35602(4) 0.91786(14) 0.12814(6) 0.0288(2) Uani 1 1 d . . . . .
O6 O 0.38695(5) 0.59378(14) 0.13968(6) 0.0303(2) Uani 1 1 d . . . . .
O3 O 0.42188(4) 0.74370(15) 0.27483(6) 0.0279(2) Uani 1 1 d . . . . .
O4 O 0.48426(4) 0.95254(14) 0.39161(6) 0.0313(2) Uani 1 1 d . . . . .
O1 O 0.31660(5) 1.04811(16) 0.29012(6) 0.0335(2) Uani 1 1 d . . . . .
N2 N 0.35389(5) 0.47652(16) 0.21754(7) 0.0283(3) Uani 1 1 d . . . . .
N1 N 0.27771(5) 0.66061(16) 0.08851(7) 0.0268(2) Uani 1 1 d . . . . .
C15 C 0.42925(6) 0.71150(18) 0.33560(8) 0.0266(3) Uani 1 1 d . . . . .
C14 C 0.40766(6) 0.5708(2) 0.34408(8) 0.0289(3) Uani 1 1 d . . . . .
C7 C 0.23848(6) 0.89286(19) 0.10415(8) 0.0274(3) Uani 1 1 d . . . . .
C8 C 0.28086(6) 0.92029(18) 0.17851(8) 0.0261(3) Uani 1 1 d . . . . .
C9 C 0.23837(6) 0.7530(2) 0.06558(8) 0.0283(3) Uani 1 1 d . . . . .
H9 H 0.206438 0.726947 0.019172 0.034 Uiso 1 1 calc R U . . .
C13 C 0.37509(6) 0.4529(2) 0.28513(9) 0.0300(3) Uani 1 1 d . . . . .
H13 H 0.368915 0.349304 0.297636 0.036 Uiso 1 1 calc R U . . .
C16 C 0.46170(6) 0.8171(2) 0.39699(9) 0.0294(3) Uani 1 1 d . . . . .
C23 C 0.38548(6) 0.9435(2) 0.11131(8) 0.0300(3) Uani 1 1 d . . . . .
C5 C 0.18800(7) 1.1033(2) 0.10799(10) 0.0330(3) Uani 1 1 d . . . . .
H5 H 0.157248 1.167660 0.083797 0.040 Uiso 1 1 calc R U . . .
C3 C 0.27431(6) 1.03792(19) 0.21786(9) 0.0288(3) Uani 1 1 d . . . . .
C11 C 0.27363(7) 0.3621(2) 0.09958(9) 0.0327(3) Uani 1 1 d . . . . .
H11A H 0.252054 0.388207 0.114156 0.039 Uiso 1 1 calc R U . . .
H11B H 0.260037 0.258490 0.070604 0.039 Uiso 1 1 calc R U . . .
C4 C 0.22896(7) 1.1275(2) 0.18317(10) 0.0323(3) Uani 1 1 d . . . . .
H4 H 0.225330 1.205571 0.209958 0.039 Uiso 1 1 calc R U . . .
C6 C 0.19250(6) 0.9866(2) 0.06963(9) 0.0313(3) Uani 1 1 d . . . . .
H6 H 0.164351 0.968719 0.019319 0.038 Uiso 1 1 calc R U . . .
C10 C 0.26772(7) 0.5020(2) 0.05098(9) 0.0307(3) Uani 1 1 d . . . . .
H10A H 0.292679 0.486338 0.041493 0.037 Uiso 1 1 calc R U . . .
H10B H 0.232178 0.501244 0.003492 0.037 Uiso 1 1 calc R U . . .
C12 C 0.32903(7) 0.3323(2) 0.16812(9) 0.0331(3) Uani 1 1 d . . . . .
H12A H 0.329201 0.238528 0.195419 0.040 Uiso 1 1 calc R U . . .
H12B H 0.350121 0.299321 0.153449 0.040 Uiso 1 1 calc R U . . .
C25 C 0.41744(6) 0.6581(2) 0.12988(9) 0.0312(3) Uani 1 1 d . . . . .
C17 C 0.47281(7) 0.7812(2) 0.46298(9) 0.0349(3) Uani 1 1 d . . . . .
H17 H 0.494372 0.854027 0.503284 0.042 Uiso 1 1 calc R U . . .
C2 C 0.31120(7) 1.1360(2) 0.33789(10) 0.0349(3) Uani 1 1 d . . . . .
H2A H 0.280044 1.097527 0.331142 0.042 Uiso 1 1 calc R U . . .
H2B H 0.307886 1.256470 0.327917 0.042 Uiso 1 1 calc R U . . .
C19 C 0.42065(7) 0.5358(2) 0.41235(9) 0.0335(3) Uani 1 1 d . . . . .
H19 H 0.407052 0.439238 0.417977 0.040 Uiso 1 1 calc R U . . .
C18 C 0.45284(7) 0.6395(2) 0.47129(9) 0.0377(4) Uani 1 1 d . . . . .
H18 H 0.461358 0.614587 0.517224 0.045 Uiso 1 1 calc R U . . .
C24 C 0.41773(7) 0.8256(2) 0.11517(10) 0.0341(3) Uani 1 1 d . . . . .
H24 H 0.441278 0.860931 0.107373 0.041 Uiso 1 1 calc R U . . .
C20 C 0.44805(7) 1.0762(2) 0.33882(9) 0.0332(3) Uani 1 1 d . . . . .
H20A H 0.446347 1.170206 0.364299 0.040 Uiso 1 1 calc R U . . .
H20B H 0.412917 1.027375 0.304422 0.040 Uiso 1 1 calc R U . . .
C22 C 0.38360(8) 1.1152(2) 0.08413(10) 0.0378(4) Uani 1 1 d . . . . .
H22A H 0.347349 1.148130 0.046346 0.057 Uiso 1 1 calc R U . . .
H22B H 0.401689 1.115092 0.063464 0.057 Uiso 1 1 calc R U . . .
H22C H 0.400544 1.193776 0.124942 0.057 Uiso 1 1 calc R U . . .
C1 C 0.35969(8) 1.0995(2) 0.41452(10) 0.0400(4) Uani 1 1 d . . . . .
H1A H 0.390266 1.129485 0.419009 0.060 Uiso 1 1 calc R U . . .
H1B H 0.360948 0.981141 0.424830 0.060 Uiso 1 1 calc R U . . .
H1C H 0.359372 1.164287 0.449509 0.060 Uiso 1 1 calc R U . . .
C26 C 0.45360(8) 0.5413(3) 0.13218(12) 0.0441(4) Uani 1 1 d . . . . .
H26A H 0.479318 0.499460 0.182123 0.066 Uiso 1 1 calc R U . . .
H26B H 0.471364 0.599726 0.116980 0.066 Uiso 1 1 calc R U . . .
H26C H 0.433767 0.448223 0.098955 0.066 Uiso 1 1 calc R U . . .
C21 C 0.46609(8) 1.1362(3) 0.29746(12) 0.0490(5) Uani 1 1 d . . . . .
H21A H 0.462472 1.046820 0.266322 0.073 Uiso 1 1 calc R U . . .
H21B H 0.502584 1.169803 0.332188 0.073 Uiso 1 1 calc R U . . .
H21C H 0.444945 1.231191 0.266950 0.073 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 O2 1.9428(11) . ?
Fe1 O5 2.0344(12) . ?
Fe1 O6 2.0363(11) . ?
Fe1 O3 1.9243(16) . ?
Fe1 N2 2.1429(14) . ?
Fe1 N1 2.1202(17) . ?
O2 C8 1.3023(19) . ?
O5 C23 1.2790(19) . ?
O6 C25 1.2784(19) . ?
O3 C15 1.3148(18) . ?
O4 C16 1.374(2) . ?
O4 C20 1.450(2) . ?
O1 C3 1.365(2) . ?
O1 C2 1.4310(18) . ?
N2 C13 1.285(2) . ?
N2 C12 1.476(2) . ?
N1 C9 1.289(2) . ?
N1 C10 1.4695(19) . ?
C15 C14 1.420(2) . ?
C15 C16 1.419(2) . ?
C14 C13 1.453(2) . ?
C14 C19 1.404(2) . ?
C7 C8 1.411(2) . ?
C7 C9 1.446(2) . ?
C7 C6 1.413(2) . ?
C8 C3 1.434(2) . ?
C9 H9 0.9500 . ?
C13 H13 0.9500 . ?
C16 C17 1.381(2) . ?
C23 C24 1.390(2) . ?
C23 C22 1.510(2) . ?
C5 H5 0.9500 . ?
C5 C4 1.410(3) . ?
C5 C6 1.375(2) . ?
C3 C4 1.380(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.528(2) . ?
C11 C12 1.518(3) . ?
C4 H4 0.9500 . ?
C6 H6 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C25 C24 1.396(2) . ?
C25 C26 1.498(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.395(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C1 1.508(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.378(3) . ?
C18 H18 0.9500 . ?
C24 H24 0.9500 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.505(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Fe1 O5 92.07(5) . . ?
O2 Fe1 O6 177.29(5) . . ?
O2 Fe1 N2 97.63(5) . . ?
O2 Fe1 N1 84.52(5) . . ?
O5 Fe1 O6 85.34(5) . . ?
O5 Fe1 N2 168.91(5) . . ?
O5 Fe1 N1 91.54(5) . . ?
O6 Fe1 N2 84.88(5) . . ?
O6 Fe1 N1 94.74(5) . . ?
O3 Fe1 O2 88.12(5) . . ?
O3 Fe1 O5 99.74(5) . . ?
O3 Fe1 O6 93.10(5) . . ?
O3 Fe1 N2 86.00(5) . . ?
O3 Fe1 N1 166.75(5) . . ?
N1 Fe1 N2 84.09(5) . . ?
C8 O2 Fe1 130.78(10) . . ?
C23 O5 Fe1 127.18(11) . . ?
C25 O6 Fe1 125.10(10) . . ?
C15 O3 Fe1 122.57(10) . . ?
C16 O4 C20 114.90(13) . . ?
C3 O1 C2 118.01(13) . . ?
C13 N2 Fe1 120.78(11) . . ?
C13 N2 C12 117.20(14) . . ?
C12 N2 Fe1 122.02(10) . . ?
C9 N1 Fe1 124.72(11) . . ?
C9 N1 C10 117.78(14) . . ?
C10 N1 Fe1 117.44(10) . . ?
O3 C15 C14 122.95(14) . . ?
O3 C15 C16 119.39(14) . . ?
C16 C15 C14 117.61(14) . . ?
C15 C14 C13 121.82(14) . . ?
C19 C14 C15 120.09(15) . . ?
C19 C14 C13 117.93(15) . . ?
C8 C7 C9 120.51(14) . . ?
C8 C7 C6 120.10(14) . . ?
C6 C7 C9 118.71(15) . . ?
O2 C8 C7 124.04(14) . . ?
O2 C8 C3 118.06(14) . . ?
C7 C8 C3 117.84(14) . . ?
N1 C9 C7 125.85(15) . . ?
N1 C9 H9 117.1 . . ?
C7 C9 H9 117.1 . . ?
N2 C13 C14 125.67(15) . . ?
N2 C13 H13 117.2 . . ?
C14 C13 H13 117.2 . . ?
O4 C16 C15 119.48(14) . . ?
O4 C16 C17 119.59(15) . . ?
C17 C16 C15 120.86(16) . . ?
O5 C23 C24 124.97(15) . . ?
O5 C23 C22 116.27(15) . . ?
C24 C23 C22 118.75(15) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C6 C5 C4 120.09(15) . . ?
O1 C3 C8 112.93(14) . . ?
O1 C3 C4 126.04(14) . . ?
C4 C3 C8 121.03(15) . . ?
H11A C11 H11B 107.6 . . ?
C10 C11 H11A 108.7 . . ?
C10 C11 H11B 108.7 . . ?
C12 C11 H11A 108.7 . . ?
C12 C11 H11B 108.7 . . ?
C12 C11 C10 114.31(14) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 C5 120.03(15) . . ?
C3 C4 H4 120.0 . . ?
C7 C6 H6 119.6 . . ?
C5 C6 C7 120.79(16) . . ?
C5 C6 H6 119.6 . . ?
N1 C10 C11 108.65(12) . . ?
N1 C10 H10A 110.0 . . ?
N1 C10 H10B 110.0 . . ?
C11 C10 H10A 110.0 . . ?
C11 C10 H10B 110.0 . . ?
H10A C10 H10B 108.3 . . ?
N2 C12 C11 114.50(14) . . ?
N2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C11 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
O6 C25 C24 124.53(15) . . ?
O6 C25 C26 116.21(15) . . ?
C24 C25 C26 119.22(15) . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 120.94(16) . . ?
C18 C17 H17 119.5 . . ?
O1 C2 H2A 110.5 . . ?
O1 C2 H2B 110.5 . . ?
O1 C2 C1 106.03(14) . . ?
H2A C2 H2B 108.7 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C14 C19 H19 119.5 . . ?
C18 C19 C14 120.96(16) . . ?
C18 C19 H19 119.5 . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.48(15) . . ?
C19 C18 H18 120.3 . . ?
C23 C24 C25 123.63(15) . . ?
C23 C24 H24 118.2 . . ?
C25 C24 H24 118.2 . . ?
O4 C20 H20A 109.9 . . ?
O4 C20 H20B 109.9 . . ?
O4 C20 C21 108.90(15) . . ?
H20A C20 H20B 108.3 . . ?
C21 C20 H20A 109.9 . . ?
C21 C20 H20B 109.9 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
Fe1 O2 C8 C7 19.8(2) . . . . ?
Fe1 O2 C8 C3 -163.19(10) . . . . ?
Fe1 O5 C23 C24 10.5(2) . . . . ?
Fe1 O5 C23 C22 -170.64(11) . . . . ?
Fe1 O6 C25 C24 -28.0(2) . . . . ?
Fe1 O6 C25 C26 154.16(13) . . . . ?
Fe1 O3 C15 C14 41.52(19) . . . . ?
Fe1 O3 C15 C16 -140.93(12) . . . . ?
Fe1 N2 C13 C14 -8.8(2) . . . . ?
Fe1 N2 C12 C11 -52.12(17) . . . . ?
Fe1 N1 C9 C7 -11.7(2) . . . . ?
Fe1 N1 C10 C11 72.73(14) . . . . ?
O2 C8 C3 O1 -0.6(2) . . . . ?
O2 C8 C3 C4 179.53(14) . . . . ?
O5 C23 C24 C25 7.8(3) . . . . ?
O6 C25 C24 C23 1.7(3) . . . . ?
O3 C15 C14 C13 -0.8(2) . . . . ?
O3 C15 C14 C19 174.50(14) . . . . ?
O3 C15 C16 O4 0.9(2) . . . . ?
O3 C15 C16 C17 -175.99(15) . . . . ?
O4 C16 C17 C18 -176.37(16) . . . . ?
O1 C3 C4 C5 -179.41(14) . . . . ?
C15 C14 C13 N2 -14.8(2) . . . . ?
C15 C14 C19 C18 2.3(2) . . . . ?
C15 C16 C17 C18 0.6(3) . . . . ?
C14 C15 C16 O4 178.61(14) . . . . ?
C14 C15 C16 C17 1.7(2) . . . . ?
C14 C19 C18 C17 0.0(3) . . . . ?
C7 C8 C3 O1 176.64(13) . . . . ?
C7 C8 C3 C4 -3.2(2) . . . . ?
C8 C7 C9 N1 -12.5(2) . . . . ?
C8 C7 C6 C5 -1.1(2) . . . . ?
C8 C3 C4 C5 0.5(2) . . . . ?
C9 N1 C10 C11 -104.64(16) . . . . ?
C9 C7 C8 O2 10.1(2) . . . . ?
C9 C7 C8 C3 -166.96(13) . . . . ?
C9 C7 C6 C5 169.57(14) . . . . ?
C13 N2 C12 C11 128.41(16) . . . . ?
C13 C14 C19 C18 177.78(16) . . . . ?
C16 O4 C20 C21 -138.10(16) . . . . ?
C16 C15 C14 C13 -178.36(14) . . . . ?
C16 C15 C14 C19 -3.1(2) . . . . ?
C16 C17 C18 C19 -1.4(3) . . . . ?
C3 O1 C2 C1 169.58(14) . . . . ?
C4 C5 C6 C7 -1.8(2) . . . . ?
C6 C7 C8 O2 -179.41(14) . . . . ?
C6 C7 C8 C3 3.5(2) . . . . ?
C6 C7 C9 N1 176.89(15) . . . . ?
C6 C5 C4 C3 2.1(2) . . . . ?
C10 N1 C9 C7 165.44(14) . . . . ?
C10 C11 C12 N2 59.68(18) . . . . ?
C12 N2 C13 C14 170.66(15) . . . . ?
C12 C11 C10 N1 -69.90(17) . . . . ?
C2 O1 C3 C8 -168.01(13) . . . . ?
C2 O1 C3 C4 11.9(2) . . . . ?
C19 C14 C13 N2 169.80(16) . . . . ?
C20 O4 C16 C15 63.32(19) . . . . ?
C20 O4 C16 C17 -119.72(17) . . . . ?
C22 C23 C24 C25 -171.05(16) . . . . ?
C26 C25 C24 C23 179.51(17) . . . . ?

_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_jmwmr624
_database_code_depnum_ccdc_archive 'CCDC 2205204'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-09-05 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
_audit_creation_date             2022-09-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C13 H22 O'
_chemical_formula_sum            'C13 H22 O'
_chemical_formula_weight         194.30
_chemical_absolute_configuration .
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C13 H22 O'
_chemical_oxdiff_usercomment     'cis decalin'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   7.31970(10)
_cell_length_b                   7.14910(10)
_cell_length_c                   10.9080(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.041(2)
_cell_angle_gamma                90
_cell_volume                     567.638(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8508
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      78.4450
_cell_measurement_theta_min      4.0730
_shelx_estimated_absorpt_T_max   0.967
_shelx_estimated_absorpt_T_min   0.887
_exptl_absorpt_coefficient_mu    0.524
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86463
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             216
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-5 0 2 0.0513
-1 5 0 0.0866
-2 -4 1 0.0978
1 0 7 0.0133
5 0 -1 0.0497
0 0 -7 0.0471
4 -2 -2 0.0963
-3 1 -5 0.0501

_exptl_crystal_size_max          0.235
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.064
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-4.6995 -0.1205 1.7670 -0.4641 -0.1378 0.8750
-0.6665 4.5852 -0.3418 0.7864 0.2331 0.5720
-2.2395 -4.0383 1.3544 -0.9583 -0.2842 0.0295
1.0820 -0.3641 6.6635 0.1804 -0.9720 -0.1504
4.7253 0.2129 -1.4154 0.4914 0.0914 -0.8661
-0.0810 -0.1457 -7.0234 -0.1819 0.9793 -0.0887
4.1513 -2.0709 -2.0240 -0.0087 0.1062 -0.9943
-2.7133 1.2214 -5.0494 -0.1518 0.8173 0.5558

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_unetI/netI     0.0356
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.882
_diffrn_reflns_theta_min         4.075
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     47.00 110.00   0.50    0.07    --   47.56-149.00-104.00  126
  2  ω     47.00 129.00   0.50    0.29    --  113.25-149.00-104.00  164
  3  ω     42.00 111.00   0.50    0.29    --  113.25-125.00   0.00  138
  4  ω     42.00 111.00   0.50    0.29    --  113.25-125.00  30.00  138
  5  ω     42.00 110.00   0.50    0.29    --  113.25-123.00  58.00  136
  6  ω     42.00 111.00   0.50    0.29    --  113.25-125.00 150.00  138
  7  ω     33.00  94.00   0.50    0.07    --   47.56-123.00  58.00  122
  8  ω     42.00 106.00   0.50    0.29    --  113.25 -94.00-120.00  128
  9  ω     42.00 106.00   0.50    0.29    --  113.25 -94.00 -60.00  128
 10  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00  30.00   54
 11  ω     42.00 136.00   0.50    0.29    --  113.25 -77.00  30.00  188
 12  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00-150.00   54
 13  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00-120.00   54
 14  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00  60.00   54
 15  ω     42.00  69.00   0.50    0.29    --  113.25 -61.00 120.00   54
 16  ω     96.00 178.00   0.50    0.29    --  113.25 123.00 138.00  164
 17  ω     79.00 167.00   0.50    0.29    --  113.25 149.00 -57.00  176
 18  ω    110.00 178.00   0.50    0.29    --  113.25  77.00 -60.00  136
 19  ω    101.00 178.00   0.50    0.29    --  113.25  45.00   0.00  154
 20  ω     35.00 121.00   0.50    0.07    --   47.56  37.00 120.00  172
 21  ω     35.00 121.00   0.50    0.07    --   47.56  37.00  30.00  172
 22  ω    101.00 178.00   0.50    0.29    --  113.25  30.00  90.00  154
 23  ω    100.00 176.00   0.50    0.29    --  113.25  15.00  60.00  152
 24  ω    100.00 176.00   0.50    0.29    --  113.25  15.00 -60.00  152
 25  ω    101.00 178.00   0.50    0.29    --  113.25  30.00-120.00  154
 26  ω    101.00 178.00   0.50    0.29    --  113.25  30.00-150.00  154
 27  ω    100.00 176.00   0.50    0.29    --  113.25  15.00-180.00  152
 28  ω   -121.00 -35.00   0.50    0.07    --  -47.56 -37.00  90.00  172
 29  ω   -121.00 -35.00   0.50    0.07    --  -47.56 -37.00 150.00  172
 30  ω   -121.00 -35.00   0.50    0.07    --  -47.56 -37.00 -30.00  172
 31  ω   -121.00 -35.00   0.50    0.07    --  -47.56 -37.00-180.00  172
 32  ω   -121.00 -35.00   0.50    0.07    --  -47.56 -37.00-120.00  172
 33  ω   -163.00 -81.00   0.50    0.29    --  -91.75 -45.00 -30.00  164
 34  ω   -120.00 -57.00   0.50    0.07    --  -47.56-149.00-104.00  126
 35  ω   -163.00 -75.00   0.50    0.29    --  -91.75-123.00  58.00  176
 36  ω   -163.00 -79.00   0.50    0.29    --  -91.75 -45.00 120.00  168
 37  ω    -44.00  26.00   0.50    0.07    --  -47.56  37.00 -90.00  140
 38  ω    -21.00  28.00   0.50    0.07    --  -47.56  19.00-180.00   98
 39  ω    -21.00  28.00   0.50    0.07    --  -47.56  19.00  60.00   98
 40  ω    -21.00  28.00   0.50    0.07    --  -47.56  19.00 150.00   98
 41  ω    -84.00 -19.00   0.50    0.29    --  -91.75 123.00 138.00  130
 42  ω    -84.00 -11.00   0.50    0.07    --  -47.56 123.00 138.00  146
 43  ω   -103.00 -25.00   0.50    0.29    --  -91.75 149.00 -57.00  156
 44  ω   -103.00 -25.00   0.50    0.07    --  -47.56 149.00 -57.00  156
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1017591000
_diffrn_orient_matrix_UB_12      0.1878551000
_diffrn_orient_matrix_UB_13      0.0208216000
_diffrn_orient_matrix_UB_21      -0.0242246000
_diffrn_orient_matrix_UB_22      0.0368876000
_diffrn_orient_matrix_UB_23      -0.1399218000
_diffrn_orient_matrix_UB_31      -0.1839541000
_diffrn_orient_matrix_UB_32      0.0989605000
_diffrn_orient_matrix_UB_33      0.0127035000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.800
_reflns_Friedel_fraction_full    0.994
_reflns_Friedel_fraction_max     0.927
_reflns_number_gt                2291
_reflns_number_total             2370
_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       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 991 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.39(15)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     130
_refine_ls_number_reflns         2370
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.063
_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)+(0.0516P)²+0.0822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0951
_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 Ternary CH refined with riding coordinates:
 C5(H5)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C3(H3A,H3B), C8(H8A,H8B), C2(H2A,H2B), C10(H10A,H10B), C9(H9A,H9B)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C)
;
_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
O1 O 0.38562(19) 0.4505(2) 0.53905(12) 0.0303(4) Uani 1 1 d . . . . .
C6 C 0.5829(2) 0.3491(3) 0.71499(17) 0.0217(4) Uani 1 1 d . . . . .
H6A H 0.600863 0.211870 0.714049 0.026 Uiso 1 1 calc R U . . .
H6B H 0.474229 0.374388 0.759296 0.026 Uiso 1 1 calc R U . . .
C11 C 0.7089(2) 0.6313(3) 0.84719(16) 0.0202(4) Uani 1 1 d . . . . .
C4 C 0.9203(2) 0.4332(3) 0.71085(15) 0.0196(4) Uani 1 1 d . . . . .
C3 C 0.8743(2) 0.5138(3) 0.58036(16) 0.0217(4) Uani 1 1 d . . . . .
H3A H 0.855690 0.650422 0.586804 0.026 Uiso 1 1 calc R U . . .
H3B H 0.980631 0.493497 0.532843 0.026 Uiso 1 1 calc R U . . .
C5 C 0.7533(2) 0.4391(2) 0.78838(15) 0.0186(4) Uani 1 1 d . . . . .
H5 H 0.786569 0.353263 0.859640 0.022 Uiso 1 1 calc R U . . .
C7 C 0.9824(3) 0.2287(3) 0.70004(18) 0.0251(4) Uani 1 1 d . . . . .
H7A H 0.884016 0.156434 0.654084 0.038 Uiso 1 1 calc R U . . .
H7B H 1.009786 0.175267 0.782666 0.038 Uiso 1 1 calc R U . . .
H7C H 1.092749 0.224167 0.656493 0.038 Uiso 1 1 calc R U . . .
C1 C 0.5420(2) 0.4158(3) 0.58352(16) 0.0227(4) Uani 1 1 d . . . . .
C8 C 1.0846(2) 0.5407(3) 0.77573(17) 0.0234(4) Uani 1 1 d . . . . .
H8A H 1.136393 0.468258 0.848567 0.028 Uiso 1 1 calc R U . . .
H8B H 1.180932 0.551036 0.718833 0.028 Uiso 1 1 calc R U . . .
C2 C 0.7029(2) 0.4274(3) 0.50907(15) 0.0243(4) Uani 1 1 d . . . . .
H2A H 0.667755 0.503280 0.434372 0.029 Uiso 1 1 calc R U . . .
H2B H 0.733241 0.300031 0.481918 0.029 Uiso 1 1 calc R U . . .
C10 C 0.8877(3) 0.7230(3) 0.90484(16) 0.0251(4) Uani 1 1 d . . . . .
H10A H 0.859548 0.850436 0.932906 0.030 Uiso 1 1 calc R U . . .
H10B H 0.936072 0.649902 0.978280 0.030 Uiso 1 1 calc R U . . .
C12 C 0.6032(3) 0.7681(3) 0.75706(17) 0.0237(4) Uani 1 1 d . . . . .
H12A H 0.675962 0.794674 0.688624 0.036 Uiso 1 1 calc R U . . .
H12B H 0.580681 0.884793 0.800188 0.036 Uiso 1 1 calc R U . . .
H12C H 0.485618 0.712209 0.724875 0.036 Uiso 1 1 calc R U . . .
C13 C 0.5887(3) 0.5961(3) 0.95236(17) 0.0253(4) Uani 1 1 d . . . . .
H13A H 0.469476 0.545787 0.918269 0.038 Uiso 1 1 calc R U . . .
H13B H 0.570021 0.714029 0.995112 0.038 Uiso 1 1 calc R U . . .
H13C H 0.649903 0.506028 1.010690 0.038 Uiso 1 1 calc R U . . .
C9 C 1.0359(3) 0.7361(3) 0.81731(18) 0.0266(4) Uani 1 1 d . . . . .
H9A H 1.146539 0.797282 0.859476 0.032 Uiso 1 1 calc R U . . .
H9B H 0.991124 0.812798 0.744736 0.032 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
O1 C1 1.221(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C5 1.549(2) . ?
C6 C1 1.511(3) . ?
C11 C5 1.565(2) . ?
C11 C10 1.538(2) . ?
C11 C12 1.537(2) . ?
C11 C13 1.538(2) . ?
C4 C3 1.540(2) . ?
C4 C5 1.559(2) . ?
C4 C7 1.539(3) . ?
C4 C8 1.535(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.534(2) . ?
C5 H5 1.0000 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C1 C2 1.502(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.522(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C9 1.522(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 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
H6A C6 H6B 107.5 . . ?
C5 C6 H6A 108.4 . . ?
C5 C6 H6B 108.4 . . ?
C1 C6 H6A 108.4 . . ?
C1 C6 H6B 108.4 . . ?
C1 C6 C5 115.33(15) . . ?
C10 C11 C5 109.70(14) . . ?
C10 C11 C13 107.09(14) . . ?
C12 C11 C5 114.14(14) . . ?
C12 C11 C10 109.87(15) . . ?
C12 C11 C13 107.01(15) . . ?
C13 C11 C5 108.76(14) . . ?
C3 C4 C5 112.56(14) . . ?
C7 C4 C3 108.78(15) . . ?
C7 C4 C5 108.75(14) . . ?
C8 C4 C3 108.88(15) . . ?
C8 C4 C5 110.95(14) . . ?
C8 C4 C7 106.73(15) . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
C2 C3 C4 113.95(15) . . ?
C2 C3 H3A 108.8 . . ?
C2 C3 H3B 108.8 . . ?
C6 C5 C11 112.70(14) . . ?
C6 C5 C4 110.08(13) . . ?
C6 C5 H5 105.3 . . ?
C11 C5 H5 105.3 . . ?
C4 C5 C11 117.02(14) . . ?
C4 C5 H5 105.3 . . ?
C4 C7 H7A 109.5 . . ?
C4 C7 H7B 109.5 . . ?
C4 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O1 C1 C6 121.68(17) . . ?
O1 C1 C2 122.00(16) . . ?
C2 C1 C6 116.24(15) . . ?
C4 C8 H8A 108.8 . . ?
C4 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C9 C8 C4 113.59(15) . . ?
C9 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C3 C2 H2A 108.9 . . ?
C3 C2 H2B 108.9 . . ?
C1 C2 C3 113.21(14) . . ?
C1 C2 H2A 108.9 . . ?
C1 C2 H2B 108.9 . . ?
H2A C2 H2B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C9 C10 C11 113.71(14) . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
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 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C10 C9 C8 109.57(15) . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
H9A C9 H9B 108.2 . . ?

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
O1 C1 C2 C3 139.57(19) . . . . ?
C6 C1 C2 C3 -43.5(2) . . . . ?
C11 C10 C9 C8 -60.0(2) . . . . ?
C4 C3 C2 C1 47.0(2) . . . . ?
C4 C8 C9 C10 58.5(2) . . . . ?
C3 C4 C5 C6 51.47(19) . . . . ?
C3 C4 C5 C11 -78.90(18) . . . . ?
C3 C4 C8 C9 74.46(19) . . . . ?
C5 C6 C1 O1 -137.43(18) . . . . ?
C5 C6 C1 C2 45.6(2) . . . . ?
C5 C11 C10 C9 52.0(2) . . . . ?
C5 C4 C3 C2 -52.3(2) . . . . ?
C5 C4 C8 C9 -50.0(2) . . . . ?
C7 C4 C3 C2 68.31(19) . . . . ?
C7 C4 C5 C6 -69.15(18) . . . . ?
C7 C4 C5 C11 160.49(15) . . . . ?
C7 C4 C8 C9 -168.28(15) . . . . ?
C1 C6 C5 C11 84.33(18) . . . . ?
C1 C6 C5 C4 -48.3(2) . . . . ?
C8 C4 C3 C2 -175.73(15) . . . . ?
C8 C4 C5 C6 173.76(15) . . . . ?
C8 C4 C5 C11 43.39(19) . . . . ?
C10 C11 C5 C6 -173.20(14) . . . . ?
C10 C11 C5 C4 -44.07(19) . . . . ?
C12 C11 C5 C6 -49.4(2) . . . . ?
C12 C11 C5 C4 79.72(19) . . . . ?
C12 C11 C10 C9 -74.27(19) . . . . ?
C13 C11 C5 C6 69.97(18) . . . . ?
C13 C11 C5 C4 -160.89(14) . . . . ?
C13 C11 C10 C9 169.85(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.871
_oxdiff_exptl_absorpt_empirical_full_min 0.593
####################################################################### 
# 
# 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_jmwmr636_mo_abs
_database_code_depnum_ccdc_archive 'CCDC 2224866'
loop_
_audit_author_name
_audit_author_address
'Jonathan White'
;University of Melbourne
Australia
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-08-01 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_jmwmr636_mo_abs     
;
PROBLEM: Hirshfeld Test Diff for    Si1      --C11      .        9.0 s.u.
RESPONSE: high resolution data, atom types are correct
;
# Added during the CSD deposition process: Wednesday 07 December 2022 03:55 AM
# end Validation Reply Form

_audit_creation_date             2022-11-03
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H34 O4 Si'
_chemical_formula_sum            'C25 H34 O4 Si'
_chemical_formula_weight         426.61
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H34 O4 Si'
_chemical_oxdiff_usercomment     Lactone
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'
Si Si 0.0817 0.0704 '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                   9.35425(16)
_cell_length_b                   11.58392(18)
_cell_length_c                   21.9396(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.5438(15)
_cell_angle_gamma                90
_cell_volume                     2372.80(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    75174
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      50.0060
_cell_measurement_theta_min      2.5430
_shelx_estimated_absorpt_T_max   0.974
_shelx_estimated_absorpt_T_min   0.943
_exptl_absorpt_coefficient_mu    0.126
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.211
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 -1 -3 0.0056
1 16 6 0.1771
2 -2 -31 0.1909
1 -16 -2 0.1702
-2 0 31 0.2194
-2 6 29 0.1905
3 12 -21 0.2044
13 -3 1 0.1628
9 -12 -3 0.1269

_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.21
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.9913 -1.2355 -2.9135 0.2843 -0.9587 -0.0091
0.7143 15.9671 6.1365 -0.0424 0.1442 0.9886
2.1159 -1.8614 -30.5722 -0.9134 -0.2708 -0.3040
1.0308 -16.2469 -2.1094 0.1143 0.0342 -0.9929
-2.0166 -0.2160 30.7956 0.9430 0.2796 0.1802
-2.2082 5.6368 28.8275 0.8185 0.2426 0.5207
2.9775 11.8087 -20.5760 -0.8201 -0.0647 0.5686
12.9362 -2.6757 1.4329 -0.2765 0.9321 -0.2337
9.3361 -11.5231 -2.5714 -0.1834 0.6176 -0.7648

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0902
_diffrn_reflns_av_unetI/netI     0.0502
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            278224
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         51.415
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -44.00 -19.00   0.50    5.00    --  -30.00 -54.00  73.13   50
  2  ω    -46.00 -21.00   0.50    5.00    --  -34.00 -53.00 109.71   50
  3  ω    -53.00 -24.00   0.50    5.00    --  -38.00 -50.00 141.79   58
  4  ω    -70.00 -42.00   0.50    5.00    --  -54.42 -46.00  50.15   56
  5  ω    -72.00 -42.00   0.50    5.00    --  -54.42 -45.00 -36.38   60
  6  ω    -50.00 -24.00   0.50    5.00    --  -38.00 -51.00 -42.59   52
  7  ω    -50.00 -24.00   0.50    5.00    --  -38.00 -51.00 -99.08   52
  8  ω    -49.00 -24.00   0.50    5.00    --  -38.00 -51.00-153.47   50
  9  ω    -71.00 -44.00   0.50    5.00    --  -54.42 -45.00-133.91   54
 10  ω   -110.00 -42.00   0.50    5.00    --  -54.42 -44.00-106.58  136
 11  ω    -87.00 -42.00   0.50    5.00    --  -54.42 -44.00  22.27   90
 12  ω   -109.00 -42.00   0.50    5.00    --  -54.42 -46.00 159.42  134
 13  ω   -121.00 -41.00   0.50    5.00    --  -54.00 -46.00  92.21  160
 14  ω   -122.00 -41.00   0.50    5.00    --  -54.00 -46.00 -66.89  162
 15  ω     -7.00  20.00   0.50    2.00    --   14.00  72.00  69.73   54
 16  ω     20.00  46.00   0.50    5.00    --   34.00  53.00 146.66   52
 17  ω     95.00 122.00   0.50    5.00    --   55.35 125.00  30.00   54
 18  ω     81.00 106.00   0.50    5.00    --   55.35 113.00-108.00   50
 19  ω     -8.00  17.00   0.50    2.00    --   14.00  75.00-103.04   50
 20  ω    -77.00  13.00   0.50    5.00    --  -54.42  77.00-150.00  180
 21  ω    -95.00 -41.00   0.50    5.00    --  -54.42 125.00   0.00  108
 22  ω    -96.00 -35.00   0.50    5.00    --  -54.42 113.00-108.00  122
 23  ω     10.00  75.00   0.50    5.00    --   55.35-113.00 159.00  130
 24  ω     17.00  74.00   0.50    5.00    --   55.35-125.00 150.00  114
 25  ω     19.00  85.00   0.50    5.00    --   55.35-125.00   0.00  132
 26  ω    -16.00  37.00   0.50    5.00    --   55.35 -57.00  30.00  106
 27  ω    -16.00  18.00   0.50    5.00    --   55.35 -57.00  60.00   68
 28  ω    -16.00  36.00   0.50    5.00    --   55.35 -57.00 -30.00  104
 29  ω    -12.00  34.00   0.50    5.00    --   55.35 -57.00-120.00   92
 30  ω    -15.00  40.00   0.50    5.00    --   55.35 -57.00-180.00  110
 31  ω    -95.00 -39.00   0.50    5.00    --  -54.42 125.00 -30.00  112
 32  ω    -59.00 -34.00   0.50    5.00    --  -54.42 125.00 150.00   50
 33  ω   -101.00 -64.00   0.50    5.00    --  -54.42 125.00 150.00   74
 34  ω   -125.00 -41.00   0.50    5.00    --  -54.00 -46.00  -1.39  168
 35  ω   -119.00 -42.00   0.50    5.00    --  -54.42 -46.00 119.29  154
 36  ω   -126.00 -74.00   0.50    5.00    --  -54.42 -46.00  50.15  104
 37  ω   -126.00 -81.00   0.50    5.00    --  -54.42 -45.00 -36.38   90
 38  ω   -126.00 -81.00   0.50    5.00    --  -54.42 -45.00-133.91   90
 39  ω   -126.00 -42.00   0.50    5.00    --  -54.42 -46.00-163.19  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0271475000
_diffrn_orient_matrix_UB_12      -0.0124933000
_diffrn_orient_matrix_UB_13      0.0287574000
_diffrn_orient_matrix_UB_21      0.0706620000
_diffrn_orient_matrix_UB_22      0.0005976000
_diffrn_orient_matrix_UB_23      0.0137120000
_diffrn_orient_matrix_UB_31      -0.0063164000
_diffrn_orient_matrix_UB_32      0.0599491000
_diffrn_orient_matrix_UB_33      0.0058574000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14765
_reflns_number_total             26138
_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       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.593
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         26138
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0555
_refine_ls_restrained_S_all      1.024
_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)+(0.0705P)²+0.1478P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1572
_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 Ternary CH refined with riding coordinates:
 C18(H18), C19(H19)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C20(H20A,H20B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C2(H2), C16(H16), C6(H6), C3(H3), C14(H14), C5(H5), C15(H15),
 C13(H13), C4(H4)
2.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C24(H24A,H24B,H24C), C10(H10A,H10B,H10C),
 C23(H23A,H23B,H23C), C25(H25A,H25B,H25C)
;
_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
Si1 Si 0.24581(2) 0.30514(2) 0.44885(2) 0.01560(3) Uani 1 1 d . . . . .
O1 O 0.24227(5) 0.43775(4) 0.42080(2) 0.01861(7) Uani 1 1 d . . . . .
O2 O 0.35423(5) 0.52485(4) 0.31185(2) 0.02283(8) Uani 1 1 d . . . . .
O4 O 0.29629(6) 0.78713(4) 0.29199(2) 0.02521(9) Uani 1 1 d . . . . .
O3 O 0.20488(8) 0.45725(6) 0.23759(3) 0.04272(17) Uani 1 1 d . . . . .
C1 C 0.39876(6) 0.22458(5) 0.41771(3) 0.01889(9) Uani 1 1 d . . . . .
C11 C 0.26503(6) 0.31576(5) 0.53450(3) 0.01794(9) Uani 1 1 d . . . . .
C18 C 0.34800(6) 0.59288(5) 0.36697(3) 0.01734(8) Uani 1 1 d . . . . .
H18 H 0.428582 0.649746 0.369298 0.021 Uiso 1 1 calc R U . . .
C19 C 0.20361(6) 0.65846(5) 0.36168(2) 0.01664(8) Uani 1 1 d . . . . .
H19 H 0.155804 0.650628 0.400995 0.020 Uiso 1 1 calc R U . . .
C12 C 0.25376(7) 0.42468(6) 0.56165(3) 0.02077(10) Uani 1 1 d . . . . .
H12 H 0.240420 0.490642 0.536201 0.025 Uiso 1 1 calc R U . . .
C7 C 0.06617(6) 0.24082(5) 0.42366(3) 0.01960(9) Uani 1 1 d . . . . .
C17 C 0.36402(7) 0.51165(5) 0.42086(3) 0.02127(10) Uani 1 1 d . . . . .
H17A H 0.452013 0.464881 0.418267 0.026 Uiso 1 1 calc R U . . .
H17B H 0.372528 0.556541 0.459308 0.026 Uiso 1 1 calc R U . . .
C2 C 0.49414(7) 0.15831(6) 0.45502(3) 0.02255(10) Uani 1 1 d . . . . .
H2 H 0.481460 0.154067 0.497593 0.027 Uiso 1 1 calc R U . . .
C22 C 0.22148(6) 0.78730(5) 0.34727(3) 0.01883(9) Uani 1 1 d . . . . .
C16 C 0.28334(7) 0.22130(6) 0.57430(3) 0.02284(10) Uani 1 1 d . . . . .
H16 H 0.290181 0.145904 0.557686 0.027 Uiso 1 1 calc R U . . .
C6 C 0.42185(8) 0.22914(6) 0.35500(3) 0.02496(11) Uani 1 1 d . . . . .
H6 H 0.359749 0.274138 0.328628 0.030 Uiso 1 1 calc R U . . .
C21 C 0.22452(8) 0.51716(6) 0.28210(3) 0.02464(11) Uani 1 1 d . . . . .
C20 C 0.11765(7) 0.59122(6) 0.31200(3) 0.02285(10) Uani 1 1 d . . . . .
H20A H 0.043809 0.542957 0.330031 0.027 Uiso 1 1 calc R U . . .
H20B H 0.069887 0.644632 0.281967 0.027 Uiso 1 1 calc R U . . .
C8 C 0.05109(8) 0.11995(6) 0.45129(4) 0.02764(12) Uani 1 1 d . . . . .
H8A H 0.130944 0.071337 0.439918 0.041 Uiso 1 1 calc R U . . .
H8B H -0.039573 0.085399 0.435712 0.041 Uiso 1 1 calc R U . . .
H8C H 0.052269 0.125986 0.495872 0.041 Uiso 1 1 calc R U . . .
C3 C 0.60711(8) 0.09853(6) 0.43106(4) 0.02778(13) Uani 1 1 d . . . . .
H3 H 0.670731 0.054602 0.457315 0.033 Uiso 1 1 calc R U . . .
C14 C 0.28100(8) 0.34419(8) 0.66287(3) 0.02821(13) Uani 1 1 d . . . . .
H14 H 0.286918 0.353810 0.705950 0.034 Uiso 1 1 calc R U . . .
C5 C 0.53430(9) 0.16875(7) 0.33088(4) 0.02926(13) Uani 1 1 d . . . . .
H5 H 0.547810 0.172438 0.288363 0.035 Uiso 1 1 calc R U . . .
C15 C 0.29178(8) 0.23515(7) 0.63765(3) 0.02727(13) Uani 1 1 d . . . . .
H15 H 0.304921 0.169709 0.663481 0.033 Uiso 1 1 calc R U . . .
C13 C 0.26153(8) 0.43917(7) 0.62484(3) 0.02634(12) Uani 1 1 d . . . . .
H13 H 0.253485 0.514142 0.641841 0.032 Uiso 1 1 calc R U . . .
C4 C 0.62690(8) 0.10300(7) 0.36906(4) 0.02946(14) Uani 1 1 d . . . . .
H4 H 0.703197 0.061454 0.352642 0.035 Uiso 1 1 calc R U . . .
C9 C -0.05113(8) 0.31931(6) 0.44643(4) 0.02947(14) Uani 1 1 d . . . . .
H9A H -0.041279 0.323918 0.491093 0.044 Uiso 1 1 calc R U . . .
H9B H -0.145356 0.287497 0.433676 0.044 Uiso 1 1 calc R U . . .
H9C H -0.041789 0.396702 0.429082 0.044 Uiso 1 1 calc R U . . .
C24 C 0.07570(8) 0.84635(7) 0.33832(4) 0.03118(14) Uani 1 1 d . . . . .
H24A H 0.089419 0.929366 0.332370 0.047 Uiso 1 1 calc R U . . .
H24B H 0.021273 0.833711 0.374493 0.047 Uiso 1 1 calc R U . . .
H24C H 0.022865 0.813854 0.302353 0.047 Uiso 1 1 calc R U . . .
C10 C 0.04805(9) 0.23139(8) 0.35372(4) 0.03172(14) Uani 1 1 d . . . . .
H10A H 0.061122 0.307652 0.335543 0.048 Uiso 1 1 calc R U . . .
H10B H -0.048184 0.202651 0.341800 0.048 Uiso 1 1 calc R U . . .
H10C H 0.119641 0.177865 0.339229 0.048 Uiso 1 1 calc R U . . .
C23 C 0.30942(8) 0.84709(7) 0.39916(4) 0.02917(14) Uani 1 1 d . . . . .
H23A H 0.407101 0.816134 0.401698 0.044 Uiso 1 1 calc R U . . .
H23B H 0.265130 0.833194 0.437824 0.044 Uiso 1 1 calc R U . . .
H23C H 0.312394 0.930291 0.391238 0.044 Uiso 1 1 calc R U . . .
C25 C 0.33322(16) 0.89662(8) 0.26874(5) 0.0516(3) Uani 1 1 d . . . . .
H25A H 0.386495 0.886249 0.232053 0.077 Uiso 1 1 calc R U . . .
H25B H 0.392884 0.938392 0.299714 0.077 Uiso 1 1 calc R U . . .
H25C H 0.245809 0.940916 0.258399 0.077 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
Si1 O1 1.6544(4) . ?
Si1 C1 1.8723(6) . ?
Si1 C11 1.8806(6) . ?
Si1 C7 1.8893(6) . ?
O1 C17 1.4247(7) . ?
O2 C18 1.4476(7) . ?
O2 C21 1.3446(9) . ?
O4 C22 1.4373(8) . ?
O4 C25 1.4177(9) . ?
O3 C21 1.2030(8) . ?
C1 C2 1.4018(9) . ?
C1 C6 1.4067(9) . ?
C11 C12 1.4020(8) . ?
C11 C16 1.4039(8) . ?
C18 H18 1.0000 . ?
C18 C19 1.5476(8) . ?
C18 C17 1.5112(8) . ?
C19 H19 1.0000 . ?
C19 C22 1.5369(8) . ?
C19 C20 1.5274(8) . ?
C12 H12 0.9500 . ?
C12 C13 1.3939(9) . ?
C7 C8 1.5357(9) . ?
C7 C9 1.5324(9) . ?
C7 C10 1.5372(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3934(9) . ?
C22 C24 1.5274(9) . ?
C22 C23 1.5287(9) . ?
C16 H16 0.9500 . ?
C16 C15 1.3965(10) . ?
C6 H6 0.9500 . ?
C6 C5 1.3946(10) . ?
C21 C20 1.4988(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.3851(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.3851(12) . ?
C14 C13 1.3860(11) . ?
C5 H5 0.9500 . ?
C5 C4 1.3936(12) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C4 H4 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 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 Si1 C1 108.98(3) . . ?
O1 Si1 C11 108.02(2) . . ?
O1 Si1 C7 105.09(3) . . ?
C1 Si1 C11 111.67(3) . . ?
C1 Si1 C7 112.49(3) . . ?
C11 Si1 C7 110.27(3) . . ?
C17 O1 Si1 124.06(4) . . ?
C21 O2 C18 111.09(5) . . ?
C25 O4 C22 116.39(6) . . ?
C2 C1 Si1 122.20(4) . . ?
C2 C1 C6 117.46(5) . . ?
C6 C1 Si1 120.34(5) . . ?
C12 C11 Si1 118.58(4) . . ?
C12 C11 C16 116.53(5) . . ?
C16 C11 Si1 124.81(5) . . ?
O2 C18 H18 109.4 . . ?
O2 C18 C19 106.53(5) . . ?
O2 C18 C17 107.90(5) . . ?
C19 C18 H18 109.4 . . ?
C17 C18 H18 109.4 . . ?
C17 C18 C19 114.09(5) . . ?
C18 C19 H19 109.0 . . ?
C22 C19 C18 112.74(5) . . ?
C22 C19 H19 109.0 . . ?
C20 C19 C18 102.81(5) . . ?
C20 C19 H19 109.0 . . ?
C20 C19 C22 114.05(5) . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.02(6) . . ?
C13 C12 H12 119.0 . . ?
C8 C7 Si1 110.23(4) . . ?
C8 C7 C10 108.79(6) . . ?
C9 C7 Si1 108.21(5) . . ?
C9 C7 C8 109.10(5) . . ?
C9 C7 C10 109.30(6) . . ?
C10 C7 Si1 111.18(4) . . ?
O1 C17 C18 109.44(5) . . ?
O1 C17 H17A 109.8 . . ?
O1 C17 H17B 109.8 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C1 C2 H2 119.3 . . ?
C3 C2 C1 121.47(6) . . ?
C3 C2 H2 119.3 . . ?
O4 C22 C19 103.71(4) . . ?
O4 C22 C24 111.68(6) . . ?
O4 C22 C23 111.19(6) . . ?
C24 C22 C19 110.72(5) . . ?
C24 C22 C23 109.14(5) . . ?
C23 C22 C19 110.32(5) . . ?
C11 C16 H16 119.1 . . ?
C15 C16 C11 121.78(6) . . ?
C15 C16 H16 119.1 . . ?
C1 C6 H6 119.4 . . ?
C5 C6 C1 121.15(7) . . ?
C5 C6 H6 119.4 . . ?
O2 C21 C20 110.85(5) . . ?
O3 C21 O2 121.34(7) . . ?
O3 C21 C20 127.81(8) . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
C21 C20 C19 105.56(5) . . ?
C21 C20 H20A 110.6 . . ?
C21 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.16(7) . . ?
C4 C3 H3 119.9 . . ?
C15 C14 H14 120.2 . . ?
C15 C14 C13 119.57(6) . . ?
C13 C14 H14 120.2 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.09(7) . . ?
C4 C5 H5 120.0 . . ?
C16 C15 H15 120.0 . . ?
C14 C15 C16 120.09(6) . . ?
C14 C15 H15 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.00(7) . . ?
C14 C13 H13 120.0 . . ?
C3 C4 C5 119.66(6) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
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 . . ?
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 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
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 . . ?
O4 C25 H25A 109.5 . . ?
O4 C25 H25B 109.5 . . ?
O4 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 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
Si1 O1 C17 C18 150.73(4) . . . . ?
Si1 C1 C2 C3 179.76(6) . . . . ?
Si1 C1 C6 C5 -179.33(6) . . . . ?
Si1 C11 C12 C13 177.61(5) . . . . ?
Si1 C11 C16 C15 -177.65(5) . . . . ?
O1 Si1 C1 C2 133.39(5) . . . . ?
O1 Si1 C1 C6 -46.46(6) . . . . ?
O1 Si1 C11 C12 8.51(6) . . . . ?
O1 Si1 C11 C16 -174.70(5) . . . . ?
O1 Si1 C7 C8 -175.50(4) . . . . ?
O1 Si1 C7 C9 -56.27(5) . . . . ?
O1 Si1 C7 C10 63.77(5) . . . . ?
O2 C18 C19 C22 -105.51(5) . . . . ?
O2 C18 C19 C20 17.76(6) . . . . ?
O2 C18 C17 O1 -66.58(6) . . . . ?
O2 C21 C20 C19 6.19(7) . . . . ?
O3 C21 C20 C19 -173.60(7) . . . . ?
C1 Si1 O1 C17 -49.27(5) . . . . ?
C1 Si1 C11 C12 128.33(5) . . . . ?
C1 Si1 C11 C16 -54.88(6) . . . . ?
C1 Si1 C7 C8 66.06(5) . . . . ?
C1 Si1 C7 C9 -174.71(5) . . . . ?
C1 Si1 C7 C10 -54.67(6) . . . . ?
C1 C2 C3 C4 -0.41(11) . . . . ?
C1 C6 C5 C4 -0.44(12) . . . . ?
C11 Si1 O1 C17 72.23(5) . . . . ?
C11 Si1 C1 C2 14.14(6) . . . . ?
C11 Si1 C1 C6 -165.71(5) . . . . ?
C11 Si1 C7 C8 -59.32(5) . . . . ?
C11 Si1 C7 C9 59.91(5) . . . . ?
C11 Si1 C7 C10 179.95(5) . . . . ?
C11 C12 C13 C14 0.02(11) . . . . ?
C11 C16 C15 C14 0.48(11) . . . . ?
C18 O2 C21 O3 -174.46(7) . . . . ?
C18 O2 C21 C20 5.74(7) . . . . ?
C18 C19 C22 O4 56.30(6) . . . . ?
C18 C19 C22 C24 176.22(5) . . . . ?
C18 C19 C22 C23 -62.85(6) . . . . ?
C18 C19 C20 C21 -14.33(6) . . . . ?
C19 C18 C17 O1 51.59(7) . . . . ?
C12 C11 C16 C15 -0.80(10) . . . . ?
C7 Si1 O1 C17 -170.05(5) . . . . ?
C7 Si1 C1 C2 -110.47(6) . . . . ?
C7 Si1 C1 C6 69.67(6) . . . . ?
C7 Si1 C11 C12 -105.82(5) . . . . ?
C7 Si1 C11 C16 70.97(6) . . . . ?
C17 C18 C19 C22 135.55(5) . . . . ?
C17 C18 C19 C20 -101.19(6) . . . . ?
C2 C1 C6 C5 0.81(10) . . . . ?
C2 C3 C4 C5 0.80(12) . . . . ?
C22 C19 C20 C21 108.05(6) . . . . ?
C16 C11 C12 C13 0.56(9) . . . . ?
C6 C1 C2 C3 -0.38(10) . . . . ?
C6 C5 C4 C3 -0.38(12) . . . . ?
C21 O2 C18 C19 -15.16(6) . . . . ?
C21 O2 C18 C17 107.75(6) . . . . ?
C20 C19 C22 O4 -60.47(6) . . . . ?
C20 C19 C22 C24 59.46(7) . . . . ?
C20 C19 C22 C23 -179.62(5) . . . . ?
C15 C14 C13 C12 -0.38(11) . . . . ?
C13 C14 C15 C16 0.13(11) . . . . ?
C25 O4 C22 C19 -177.56(8) . . . . ?
C25 O4 C22 C24 63.17(9) . . . . ?
C25 O4 C22 C23 -59.01(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.568
_oxdiff_exptl_absorpt_empirical_full_min 0.596
