# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_cns_js_186_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2319368'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stindt'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H28 O2'
_chemical_formula_sum            'C24 H28 O2'
_chemical_formula_weight         348.46
_chemical_absolute_configuration ?
_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'

_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           9
_space_group_name_H-M_alt        'C 1 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'

_cell_length_a                   11.361(4)
_cell_length_b                   20.063(7)
_cell_length_c                   9.862(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.079(16)
_cell_angle_gamma                90
_cell_volume                     2019.1(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6872
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.20
_cell_measurement_theta_min      2.50
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.975
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.6699
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1248 before and 0.0973 after correction.
The Ratio of minimum to maximum transmission is 0.8521.
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    1.146
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.355
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.139
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1198
_diffrn_reflns_av_unetI/netI     0.0542
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            55231
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.561
_diffrn_reflns_theta_min         3.643
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_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         0.995
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.995
_reflns_number_gt                4051
_reflns_number_total             5625
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 
;
 Flack x determined using 1509 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.1(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         5625
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0547
_refine_ls_restrained_S_all      1.026
_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)+(0.0371P)²+0.8110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1097
_refine_ls_wR_factor_ref         0.1258
_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:
 C00E(H00N,H00O), C00N(H00U,H00V)
2.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C00A(H00G), C00L(H00S), C00M(H00T), C00O(H00W), C00P(H00X)
2.c Idealised Me refined as rotating group:
 C008(H00A,H00B,H00C), C009(H00D,H00E,H00F), C00B(H00H,H00I,H00J), C00D(H00K,
 H00L,H00M), C00G(H00P,H00Q,H00R), C00Q(H00Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
C001 C 0.4474(2) 0.76003(13) 0.4468(3) 0.0389(6) Uani 1 1 d . . . . .
O002 O 0.5994(3) 0.52801(12) 0.4816(3) 0.0810(8) Uani 1 1 d . . . . .
C003 C 0.4645(3) 0.69431(14) 0.3894(3) 0.0416(6) Uani 1 1 d . . . . .
C004 C 0.4265(2) 0.77193(13) 0.5695(3) 0.0381(5) Uani 1 1 d . . . . .
O005 O 0.6111(3) 0.99441(13) 0.8003(4) 0.0937(10) Uani 1 1 d . . . . .
C006 C 0.5230(3) 0.63670(14) 0.4678(3) 0.0467(6) Uani 1 1 d . . . . .
H006 H 0.549870 0.634358 0.571403 0.056 Uiso 1 1 calc R U . . .
C007 C 0.4387(3) 0.83624(14) 0.6492(3) 0.0422(6) Uani 1 1 d . . . . .
C008 C 0.3601(3) 0.87235(16) 0.3062(4) 0.0599(8) Uani 1 1 d . . . . .
H00A H 0.277661 0.859584 0.303491 0.090 Uiso 1 1 calc R U . . .
H00B H 0.345055 0.894368 0.213534 0.090 Uiso 1 1 calc R U . . .
H00C H 0.404896 0.902081 0.389401 0.090 Uiso 1 1 calc R U . . .
C009 C 0.5835(4) 0.83037(19) 0.3522(5) 0.0710(10) Uani 1 1 d . . . . .
H00D H 0.624928 0.855011 0.444791 0.106 Uiso 1 1 calc R U . . .
H00E H 0.579131 0.857506 0.269951 0.106 Uiso 1 1 calc R U . . .
H00F H 0.633492 0.790904 0.358682 0.106 Uiso 1 1 calc R U . . .
C00A C 0.5247(3) 0.88905(14) 0.6713(3) 0.0493(7) Uani 1 1 d . . . . .
H00G H 0.578689 0.889847 0.622580 0.059 Uiso 1 1 calc R U . . .
C00B C 0.4870(4) 0.69501(18) 0.7951(4) 0.0644(9) Uani 1 1 d . . . . .
H00H H 0.547770 0.671374 0.769200 0.097 Uiso 1 1 calc R U . . .
H00I H 0.452654 0.665307 0.845245 0.097 Uiso 1 1 calc R U . . .
H00J H 0.531233 0.731410 0.861113 0.097 Uiso 1 1 calc R U . . .
C00C C 0.4435(3) 0.81056(15) 0.3252(4) 0.0481(7) Uani 1 1 d . . . . .
C00D C 0.2862(4) 0.66609(17) 0.5535(4) 0.0657(9) Uani 1 1 d . . . . .
H00K H 0.229597 0.683013 0.455145 0.099 Uiso 1 1 calc R U . . .
H00L H 0.234301 0.648846 0.600401 0.099 Uiso 1 1 calc R U . . .
H00M H 0.339862 0.631108 0.544155 0.099 Uiso 1 1 calc R U . . .
C00E C 0.2910(3) 0.76975(16) 0.6989(4) 0.0546(7) Uani 1 1 d . . . . .
H00N H 0.202339 0.773942 0.619528 0.066 Uiso 1 1 calc R U . . .
H00O H 0.287397 0.753652 0.789817 0.066 Uiso 1 1 calc R U . . .
C00F C 0.3614(3) 0.83439(15) 0.7269(3) 0.0486(7) Uani 1 1 d . . . . .
C00G C 0.7102(4) 0.9931(2) 0.7528(6) 0.0890(14) Uani 1 1 d . . . . .
H00P H 0.671921 0.995434 0.644607 0.134 Uiso 1 1 calc R U . . .
H00Q H 0.759295 0.952506 0.786159 0.134 Uiso 1 1 calc R U . . .
H00R H 0.767529 1.030497 0.794973 0.134 Uiso 1 1 calc R U . . .
C00H C 0.4297(3) 0.69801(16) 0.2352(3) 0.0548(7) Uani 1 1 d . . . . .
C00I C 0.5414(3) 0.58238(16) 0.3914(4) 0.0538(7) Uani 1 1 d . . . . .
C00J C 0.5285(3) 0.94060(16) 0.7674(4) 0.0616(9) Uani 1 1 d . . . . .
C00K C 0.3737(3) 0.72223(14) 0.6503(3) 0.0449(6) Uani 1 1 d . . . . .
C00L C 0.5022(4) 0.58557(18) 0.2378(4) 0.0638(9) Uani 1 1 d . . . . .
H00S H 0.512963 0.548962 0.186461 0.077 Uiso 1 1 calc R U . . .
C00M C 0.4464(4) 0.64403(19) 0.1603(4) 0.0681(10) Uani 1 1 d . . . . .
H00T H 0.420138 0.646493 0.056864 0.082 Uiso 1 1 calc R U . . .
C00N C 0.3806(4) 0.76705(18) 0.1811(4) 0.0682(10) Uani 1 1 d . . . . .
H00U H 0.285770 0.768824 0.137930 0.082 Uiso 1 1 calc R U . . .
H00V H 0.408340 0.781705 0.105881 0.082 Uiso 1 1 calc R U . . .
C00O C 0.3655(3) 0.88632(17) 0.8215(4) 0.0607(8) Uani 1 1 d . . . . .
H00W H 0.312929 0.885227 0.871921 0.073 Uiso 1 1 calc R U . . .
C00P C 0.4476(4) 0.93945(18) 0.8404(5) 0.0697(10) Uani 1 1 d . . . . .
H00X H 0.449190 0.974813 0.902138 0.084 Uiso 1 1 calc R U . . .
C00Q C 0.6428(6) 0.4754(2) 0.4204(7) 0.1045(17) Uani 1 1 d . . . . .
H00Y H 0.569852 0.457401 0.334096 0.157 Uiso 1 1 calc R U . . .
H H 0.681068 0.441174 0.494993 0.157 Uiso 1 1 calc R U . . .
HA H 0.707143 0.491840 0.390233 0.157 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
C001 C003 1.481(4) . ?
C001 C004 1.353(3) . ?
C001 C00C 1.555(4) . ?
O002 C00I 1.378(4) . ?
O002 C00Q 1.408(5) . ?
C003 C006 1.387(4) . ?
C003 C00H 1.395(4) . ?
C004 C007 1.485(4) . ?
C004 C00K 1.553(4) . ?
O005 C00G 1.397(5) . ?
O005 C00J 1.372(4) . ?
C006 H006 0.9300 . ?
C006 C00I 1.392(4) . ?
C007 C00A 1.392(4) . ?
C007 C00F 1.397(4) . ?
C008 H00A 0.9600 . ?
C008 H00B 0.9600 . ?
C008 H00C 0.9600 . ?
C008 C00C 1.521(4) . ?
C009 H00D 0.9600 . ?
C009 H00E 0.9600 . ?
C009 H00F 0.9600 . ?
C009 C00C 1.545(5) . ?
C00A H00G 0.9300 . ?
C00A C00J 1.391(4) . ?
C00B H00H 0.9600 . ?
C00B H00I 0.9600 . ?
C00B H00J 0.9600 . ?
C00B C00K 1.543(4) . ?
C00C C00N 1.549(5) . ?
C00D H00K 0.9600 . ?
C00D H00L 0.9600 . ?
C00D H00M 0.9600 . ?
C00D C00K 1.527(4) . ?
C00E H00N 0.9700 . ?
C00E H00O 0.9700 . ?
C00E C00F 1.485(4) . ?
C00E C00K 1.555(4) . ?
C00F C00O 1.386(4) . ?
C00G H00P 0.9600 . ?
C00G H00Q 0.9600 . ?
C00G H00R 0.9600 . ?
C00H C00M 1.370(5) . ?
C00H C00N 1.501(5) . ?
C00I C00L 1.380(5) . ?
C00J C00P 1.396(5) . ?
C00L H00S 0.9300 . ?
C00L C00M 1.391(5) . ?
C00M H00T 0.9300 . ?
C00N H00U 0.9700 . ?
C00N H00V 0.9700 . ?
C00O H00W 0.9300 . ?
C00O C00P 1.374(5) . ?
C00P H00X 0.9300 . ?
C00Q H00Y 0.9600 . ?
C00Q H 0.9600 . ?
C00Q HA 0.9600 . ?

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
C003 C001 C00C 104.5(2) . . ?
C004 C001 C003 127.1(2) . . ?
C004 C001 C00C 128.1(2) . . ?
C00I O002 C00Q 118.3(3) . . ?
C006 C003 C001 129.8(3) . . ?
C006 C003 C00H 119.3(3) . . ?
C00H C003 C001 110.3(3) . . ?
C001 C004 C007 127.9(2) . . ?
C001 C004 C00K 127.3(2) . . ?
C007 C004 C00K 104.7(2) . . ?
C00J O005 C00G 118.3(3) . . ?
C003 C006 H006 120.0 . . ?
C003 C006 C00I 120.0(3) . . ?
C00I C006 H006 120.0 . . ?
C00A C007 C004 129.8(3) . . ?
C00A C007 C00F 120.1(3) . . ?
C00F C007 C004 109.4(2) . . ?
H00A C008 H00B 109.5 . . ?
H00A C008 H00C 109.5 . . ?
H00B C008 H00C 109.5 . . ?
C00C C008 H00A 109.5 . . ?
C00C C008 H00B 109.5 . . ?
C00C C008 H00C 109.5 . . ?
H00D C009 H00E 109.5 . . ?
H00D C009 H00F 109.5 . . ?
H00E C009 H00F 109.5 . . ?
C00C C009 H00D 109.5 . . ?
C00C C009 H00E 109.5 . . ?
C00C C009 H00F 109.5 . . ?
C007 C00A H00G 120.6 . . ?
C00J C00A C007 118.8(3) . . ?
C00J C00A H00G 120.6 . . ?
H00H C00B H00I 109.5 . . ?
H00H C00B H00J 109.5 . . ?
H00I C00B H00J 109.5 . . ?
C00K C00B H00H 109.5 . . ?
C00K C00B H00I 109.5 . . ?
C00K C00B H00J 109.5 . . ?
C008 C00C C001 115.6(2) . . ?
C008 C00C C009 110.5(3) . . ?
C008 C00C C00N 109.6(3) . . ?
C009 C00C C001 110.9(3) . . ?
C009 C00C C00N 109.1(3) . . ?
C00N C00C C001 100.7(2) . . ?
H00K C00D H00L 109.5 . . ?
H00K C00D H00M 109.5 . . ?
H00L C00D H00M 109.5 . . ?
C00K C00D H00K 109.5 . . ?
C00K C00D H00L 109.5 . . ?
C00K C00D H00M 109.5 . . ?
H00N C00E H00O 109.0 . . ?
C00F C00E H00N 110.9 . . ?
C00F C00E H00O 110.9 . . ?
C00F C00E C00K 104.1(2) . . ?
C00K C00E H00N 110.9 . . ?
C00K C00E H00O 110.9 . . ?
C007 C00F C00E 109.8(3) . . ?
C00O C00F C007 120.4(3) . . ?
C00O C00F C00E 129.6(3) . . ?
O005 C00G H00P 109.5 . . ?
O005 C00G H00Q 109.5 . . ?
O005 C00G H00R 109.5 . . ?
H00P C00G H00Q 109.5 . . ?
H00P C00G H00R 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
C003 C00H C00N 108.7(3) . . ?
C00M C00H C003 120.4(3) . . ?
C00M C00H C00N 130.9(3) . . ?
O002 C00I C006 114.4(3) . . ?
O002 C00I C00L 125.3(3) . . ?
C00L C00I C006 120.3(3) . . ?
O005 C00J C00A 124.0(3) . . ?
O005 C00J C00P 115.4(3) . . ?
C00A C00J C00P 120.6(3) . . ?
C004 C00K C00E 100.8(2) . . ?
C00B C00K C004 110.4(2) . . ?
C00B C00K C00E 107.6(3) . . ?
C00D C00K C004 116.4(2) . . ?
C00D C00K C00B 111.5(3) . . ?
C00D C00K C00E 109.3(2) . . ?
C00I C00L H00S 120.3 . . ?
C00I C00L C00M 119.4(3) . . ?
C00M C00L H00S 120.3 . . ?
C00H C00M C00L 120.5(3) . . ?
C00H C00M H00T 119.7 . . ?
C00L C00M H00T 119.7 . . ?
C00C C00N H00U 110.9 . . ?
C00C C00N H00V 110.9 . . ?
C00H C00N C00C 104.1(3) . . ?
C00H C00N H00U 110.9 . . ?
C00H C00N H00V 110.9 . . ?
H00U C00N H00V 108.9 . . ?
C00F C00O H00W 120.2 . . ?
C00P C00O C00F 119.6(3) . . ?
C00P C00O H00W 120.2 . . ?
C00J C00P H00X 119.8 . . ?
C00O C00P C00J 120.3(3) . . ?
C00O C00P H00X 119.8 . . ?
O002 C00Q H00Y 109.5 . . ?
O002 C00Q H 109.5 . . ?
O002 C00Q HA 109.5 . . ?
H00Y C00Q H 109.5 . . ?
H00Y C00Q HA 109.5 . . ?
H C00Q HA 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
C001 C003 C006 C00I -172.7(3) . . . . ?
C001 C003 C00H C00M 175.5(3) . . . . ?
C001 C003 C00H C00N -2.9(4) . . . . ?
C001 C004 C007 C00A -33.4(4) . . . . ?
C001 C004 C007 C00F 156.3(3) . . . . ?
C001 C004 C00K C00B 101.7(3) . . . . ?
C001 C004 C00K C00D -26.7(4) . . . . ?
C001 C004 C00K C00E -144.7(3) . . . . ?
C001 C00C C00N C00H -32.8(3) . . . . ?
O002 C00I C00L C00M -179.1(3) . . . . ?
C003 C001 C004 C007 164.9(3) . . . . ?
C003 C001 C004 C00K -20.3(4) . . . . ?
C003 C001 C00C C008 149.1(3) . . . . ?
C003 C001 C00C C009 -84.2(3) . . . . ?
C003 C001 C00C C00N 31.2(3) . . . . ?
C003 C006 C00I O002 -179.4(3) . . . . ?
C003 C006 C00I C00L 0.2(5) . . . . ?
C003 C00H C00M C00L -2.2(5) . . . . ?
C003 C00H C00N C00C 23.3(4) . . . . ?
C004 C001 C003 C006 -34.0(5) . . . . ?
C004 C001 C003 C00H 155.2(3) . . . . ?
C004 C001 C00C C008 -24.7(4) . . . . ?
C004 C001 C00C C009 102.0(3) . . . . ?
C004 C001 C00C C00N -142.6(3) . . . . ?
C004 C007 C00A C00J -171.6(3) . . . . ?
C004 C007 C00F C00E -1.7(3) . . . . ?
C004 C007 C00F C00O 174.1(3) . . . . ?
O005 C00J C00P C00O -176.9(4) . . . . ?
C006 C003 C00H C00M 3.6(5) . . . . ?
C006 C003 C00H C00N -174.7(3) . . . . ?
C006 C00I C00L C00M 1.3(5) . . . . ?
C007 C004 C00K C00B -82.6(3) . . . . ?
C007 C004 C00K C00D 149.0(3) . . . . ?
C007 C004 C00K C00E 31.0(3) . . . . ?
C007 C00A C00J O005 178.5(3) . . . . ?
C007 C00A C00J C00P 0.0(5) . . . . ?
C007 C00F C00O C00P -0.9(5) . . . . ?
C008 C00C C00N C00H -155.0(3) . . . . ?
C009 C00C C00N C00H 83.9(3) . . . . ?
C00A C007 C00F C00E -173.1(3) . . . . ?
C00A C007 C00F C00O 2.7(4) . . . . ?
C00A C00J C00P C00O 1.8(5) . . . . ?
C00C C001 C003 C006 152.0(3) . . . . ?
C00C C001 C003 C00H -18.7(3) . . . . ?
C00C C001 C004 C007 -22.5(4) . . . . ?
C00C C001 C004 C00K 152.2(3) . . . . ?
C00E C00F C00O C00P 173.9(3) . . . . ?
C00F C007 C00A C00J -2.2(4) . . . . ?
C00F C00E C00K C004 -31.8(3) . . . . ?
C00F C00E C00K C00B 83.9(3) . . . . ?
C00F C00E C00K C00D -154.9(3) . . . . ?
C00F C00O C00P C00J -1.3(5) . . . . ?
C00G O005 C00J C00A -9.7(6) . . . . ?
C00G O005 C00J C00P 168.9(4) . . . . ?
C00H C003 C006 C00I -2.7(4) . . . . ?
C00I C00L C00M C00H -0.3(5) . . . . ?
C00K C004 C007 C00A 150.9(3) . . . . ?
C00K C004 C007 C00F -19.3(3) . . . . ?
C00K C00E C00F C007 21.9(3) . . . . ?
C00K C00E C00F C00O -153.3(3) . . . . ?
C00M C00H C00N C00C -154.8(4) . . . . ?
C00N C00H C00M C00L 175.8(4) . . . . ?
C00Q O002 C00I C006 -169.0(4) . . . . ?
C00Q O002 C00I C00L 11.3(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_mo_cnsjin_22_0ma_a
_database_code_depnum_ccdc_archive 'CCDC 2319369'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stindt'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H24 O2'
_chemical_formula_sum            'C22 H24 O2'
_chemical_formula_weight         320.41
_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'

_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                   13.2599(18)
_cell_length_b                   8.8008(13)
_cell_length_c                   15.7527(19)
_cell_angle_alpha                90
_cell_angle_beta                 110.535(5)
_cell_angle_gamma                90
_cell_volume                     1721.5(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    293
_cell_measurement_theta_max      28.48
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.985
_shelx_estimated_absorpt_T_min   0.969
_exptl_absorpt_coefficient_mu    0.077
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0872 before and 0.0726 after correction.
The Ratio of minimum to maximum transmission is 0.9091.
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    1.236
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.415
_exptl_crystal_size_mid          0.218
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1109
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            91760
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.583
_diffrn_reflns_theta_min         3.398
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.995
_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                3263
_reflns_number_total             4809
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.186
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0612
_refine_ls_restrained_S_all      1.061
_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)+(0.0391P)²+0.8833P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1476
_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:
 C004(H00A,H00B), C009(H00F,H00G), C00H(H00L,H00M), C00M(H00Q,H00R)
2.b Aromatic/amide H refined with riding coordinates:
 C00F(H00K), C00I(H00N), C00J(H00O), C00L(H00P)
2.c Idealised Me refined as rotating group:
 C007(H00C,H00D,H00E), C00A(H00H,H00I,H00J), C00N(H00S,H00T,H00U), C00O(H00V,
 H00W,H00X)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O001 O 0.56875(10) 0.21034(18) 0.59770(9) 0.0552(4) Uani 1 1 d . . . . .
O002 O -0.04075(11) 0.24193(16) -0.02610(8) 0.0542(4) Uani 1 1 d . . . . .
C003 C 0.21123(12) 0.31218(18) 0.28786(10) 0.0333(3) Uani 1 1 d . . . . .
C004 C 0.17975(13) 0.3497(2) 0.36972(11) 0.0386(4) Uani 1 1 d . . . . .
H00A H 0.239370 0.395460 0.417809 0.046 Uiso 1 1 calc R U . . .
H00B H 0.156298 0.259446 0.392924 0.046 Uiso 1 1 calc R U . . .
C005 C 0.08148(12) 0.26138(18) 0.12243(10) 0.0340(3) Uani 1 1 d . . . . .
C006 C 0.31285(13) 0.30706(19) 0.28750(10) 0.0351(3) Uani 1 1 d . . . . .
C007 C 0.14529(14) 0.1387(2) 0.09764(12) 0.0433(4) Uani 1 1 d . . . . .
H00C H 0.183112 0.181360 0.061290 0.065 Uiso 1 1 calc R U . . .
H00D H 0.097346 0.060626 0.063954 0.065 Uiso 1 1 calc R U . . .
H00E H 0.196123 0.095976 0.151867 0.065 Uiso 1 1 calc R U . . .
C008 C 0.11069(12) 0.32576(17) 0.20836(10) 0.0323(3) Uani 1 1 d . . . . .
C009 C 0.34460(14) 0.3366(2) 0.20468(12) 0.0438(4) Uani 1 1 d . . . . .
H00F H 0.287335 0.388055 0.157324 0.053 Uiso 1 1 calc R U . . .
H00G H 0.361798 0.242478 0.180698 0.053 Uiso 1 1 calc R U . . .
C00A C 0.37064(14) 0.1389(2) 0.47896(12) 0.0448(4) Uani 1 1 d . . . . .
H00H H 0.340065 0.191427 0.517581 0.067 Uiso 1 1 calc R U . . .
H00I H 0.412019 0.053811 0.510977 0.067 Uiso 1 1 calc R U . . .
H00J H 0.313941 0.103443 0.425823 0.067 Uiso 1 1 calc R U . . .
C00B C 0.41514(12) 0.31045(19) 0.36582(11) 0.0355(3) Uani 1 1 d . . . . .
C00C C 0.03869(13) 0.41864(18) 0.23287(12) 0.0375(4) Uani 1 1 d . . . . .
C00D C -0.01780(14) 0.30552(19) 0.05811(11) 0.0405(4) Uani 1 1 d . . . . .
C00E C 0.44244(13) 0.24509(19) 0.45158(11) 0.0364(3) Uani 1 1 d . . . . .
C00F C -0.08706(15) 0.4026(2) 0.08094(13) 0.0483(4) Uani 1 1 d . . . . .
H00K H -0.151939 0.431726 0.037164 0.058 Uiso 1 1 calc R U . . .
C00G C 0.49199(13) 0.3900(2) 0.33988(12) 0.0418(4) Uani 1 1 d . . . . .
C00H C 0.08645(14) 0.4632(2) 0.33118(12) 0.0463(4) Uani 1 1 d . . . . .
H00L H 0.034106 0.452941 0.361075 0.056 Uiso 1 1 calc R U . . .
H00M H 0.112667 0.567032 0.337734 0.056 Uiso 1 1 calc R U . . .
C00I C 0.59474(15) 0.4101(2) 0.40118(14) 0.0508(5) Uani 1 1 d . . . . .
H00N H 0.645674 0.462228 0.384190 0.061 Uiso 1 1 calc R U . . .
C00J C -0.05925(14) 0.4562(2) 0.16922(13) 0.0477(4) Uani 1 1 d . . . . .
H00O H -0.106926 0.517403 0.185196 0.057 Uiso 1 1 calc R U . . .
C00K C 0.54713(14) 0.2724(2) 0.51309(12) 0.0424(4) Uani 1 1 d . . . . .
C00L C 0.62199(15) 0.3526(2) 0.48806(14) 0.0506(5) Uani 1 1 d . . . . .
H00P H 0.690932 0.368007 0.529832 0.061 Uiso 1 1 calc R U . . .
C00M C 0.44475(15) 0.4388(2) 0.24245(13) 0.0500(5) Uani 1 1 d . . . . .
H00Q H 0.494815 0.421299 0.210994 0.060 Uiso 1 1 calc R U . . .
H00R H 0.424953 0.545408 0.237567 0.060 Uiso 1 1 calc R U . . .
C00N C -0.13137(17) 0.2961(3) -0.09838(14) 0.0635(6) Uani 1 1 d . . . . .
H00S H -0.134043 0.248085 -0.153848 0.095 Uiso 1 1 calc R U . . .
H00T H -0.125608 0.404130 -0.103825 0.095 Uiso 1 1 calc R U . . .
H00U H -0.195869 0.272811 -0.086442 0.095 Uiso 1 1 calc R U . . .
C00O C 0.67266(17) 0.2335(3) 0.66314(15) 0.0689(7) Uani 1 1 d . . . . .
H00V H 0.725595 0.187478 0.642545 0.103 Uiso 1 1 calc R U . . .
H00W H 0.676216 0.188168 0.719554 0.103 Uiso 1 1 calc R U . . .
H00X H 0.686599 0.340482 0.671673 0.103 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
O001 C00K 1.374(2) . ?
O001 C00O 1.416(2) . ?
O002 C00D 1.372(2) . ?
O002 C00N 1.417(2) . ?
C003 C004 1.524(2) . ?
C003 C006 1.350(2) . ?
C003 C008 1.479(2) . ?
C004 H00A 0.9700 . ?
C004 H00B 0.9700 . ?
C004 C00H 1.540(2) . ?
C005 C007 1.505(2) . ?
C005 C008 1.391(2) . ?
C005 C00D 1.405(2) . ?
C006 C009 1.527(2) . ?
C006 C00B 1.479(2) . ?
C007 H00C 0.9600 . ?
C007 H00D 0.9600 . ?
C007 H00E 0.9600 . ?
C008 C00C 1.410(2) . ?
C009 H00F 0.9700 . ?
C009 H00G 0.9700 . ?
C009 C00M 1.540(3) . ?
C00A H00H 0.9600 . ?
C00A H00I 0.9600 . ?
C00A H00J 0.9600 . ?
C00A C00E 1.501(2) . ?
C00B C00E 1.394(2) . ?
C00B C00G 1.410(2) . ?
C00C C00H 1.505(2) . ?
C00C C00J 1.374(2) . ?
C00D C00F 1.391(3) . ?
C00E C00K 1.407(2) . ?
C00F H00K 0.9300 . ?
C00F C00J 1.390(3) . ?
C00G C00I 1.377(2) . ?
C00G C00M 1.503(3) . ?
C00H H00L 0.9700 . ?
C00H H00M 0.9700 . ?
C00I H00N 0.9300 . ?
C00I C00L 1.383(3) . ?
C00J H00O 0.9300 . ?
C00K C00L 1.384(3) . ?
C00L H00P 0.9300 . ?
C00M H00Q 0.9700 . ?
C00M H00R 0.9700 . ?
C00N H00S 0.9600 . ?
C00N H00T 0.9600 . ?
C00N H00U 0.9600 . ?
C00O H00V 0.9600 . ?
C00O H00W 0.9600 . ?
C00O H00X 0.9600 . ?

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
C00K O001 C00O 117.87(16) . . ?
C00D O002 C00N 118.53(16) . . ?
C006 C003 C004 125.49(14) . . ?
C006 C003 C008 127.12(14) . . ?
C008 C003 C004 105.41(13) . . ?
C003 C004 H00A 111.1 . . ?
C003 C004 H00B 111.1 . . ?
C003 C004 C00H 103.16(13) . . ?
H00A C004 H00B 109.1 . . ?
C00H C004 H00A 111.1 . . ?
C00H C004 H00B 111.1 . . ?
C008 C005 C007 123.68(14) . . ?
C008 C005 C00D 117.36(15) . . ?
C00D C005 C007 118.74(14) . . ?
C003 C006 C009 124.92(15) . . ?
C003 C006 C00B 128.33(14) . . ?
C00B C006 C009 105.20(13) . . ?
C005 C007 H00C 109.5 . . ?
C005 C007 H00D 109.5 . . ?
C005 C007 H00E 109.5 . . ?
H00C C007 H00D 109.5 . . ?
H00C C007 H00E 109.5 . . ?
H00D C007 H00E 109.5 . . ?
C005 C008 C003 130.64(14) . . ?
C005 C008 C00C 121.24(15) . . ?
C00C C008 C003 108.10(13) . . ?
C006 C009 H00F 111.1 . . ?
C006 C009 H00G 111.1 . . ?
C006 C009 C00M 103.18(14) . . ?
H00F C009 H00G 109.1 . . ?
C00M C009 H00F 111.1 . . ?
C00M C009 H00G 111.1 . . ?
H00H C00A H00I 109.5 . . ?
H00H C00A H00J 109.5 . . ?
H00I C00A H00J 109.5 . . ?
C00E C00A H00H 109.5 . . ?
C00E C00A H00I 109.5 . . ?
C00E C00A H00J 109.5 . . ?
C00E C00B C006 130.56(14) . . ?
C00E C00B C00G 121.16(15) . . ?
C00G C00B C006 108.22(14) . . ?
C008 C00C C00H 110.62(14) . . ?
C00J C00C C008 119.81(16) . . ?
C00J C00C C00H 129.57(15) . . ?
O002 C00D C005 114.73(15) . . ?
O002 C00D C00F 123.92(16) . . ?
C00F C00D C005 121.32(16) . . ?
C00B C00E C00A 124.05(15) . . ?
C00B C00E C00K 117.06(15) . . ?
C00K C00E C00A 118.71(15) . . ?
C00D C00F H00K 120.0 . . ?
C00J C00F C00D 119.96(17) . . ?
C00J C00F H00K 120.0 . . ?
C00B C00G C00M 110.69(15) . . ?
C00I C00G C00B 119.89(17) . . ?
C00I C00G C00M 129.41(16) . . ?
C004 C00H H00L 111.1 . . ?
C004 C00H H00M 111.1 . . ?
C00C C00H C004 103.08(13) . . ?
C00C C00H H00L 111.1 . . ?
C00C C00H H00M 111.1 . . ?
H00L C00H H00M 109.1 . . ?
C00G C00I H00N 120.1 . . ?
C00G C00I C00L 119.85(17) . . ?
C00L C00I H00N 120.1 . . ?
C00C C00J C00F 119.98(16) . . ?
C00C C00J H00O 120.0 . . ?
C00F C00J H00O 120.0 . . ?
O001 C00K C00E 114.82(15) . . ?
O001 C00K C00L 123.56(16) . . ?
C00L C00K C00E 121.61(17) . . ?
C00I C00L C00K 120.28(17) . . ?
C00I C00L H00P 119.9 . . ?
C00K C00L H00P 119.9 . . ?
C009 C00M H00Q 111.2 . . ?
C009 C00M H00R 111.2 . . ?
C00G C00M C009 102.81(14) . . ?
C00G C00M H00Q 111.2 . . ?
C00G C00M H00R 111.2 . . ?
H00Q C00M H00R 109.1 . . ?
O002 C00N H00S 109.5 . . ?
O002 C00N H00T 109.5 . . ?
O002 C00N H00U 109.5 . . ?
H00S C00N H00T 109.5 . . ?
H00S C00N H00U 109.5 . . ?
H00T C00N H00U 109.5 . . ?
O001 C00O H00V 109.5 . . ?
O001 C00O H00W 109.5 . . ?
O001 C00O H00X 109.5 . . ?
H00V C00O H00W 109.5 . . ?
H00V C00O H00X 109.5 . . ?
H00W C00O H00X 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
O001 C00K C00L C00I 179.15(18) . . . . ?
O002 C00D C00F C00J 176.99(17) . . . . ?
C003 C004 C00H C00C 28.04(16) . . . . ?
C003 C006 C009 C00M 136.05(18) . . . . ?
C003 C006 C00B C00E 37.4(3) . . . . ?
C003 C006 C00B C00G -145.56(18) . . . . ?
C003 C008 C00C C00H -3.12(18) . . . . ?
C003 C008 C00C C00J 176.50(15) . . . . ?
C004 C003 C006 C009 -152.63(17) . . . . ?
C004 C003 C006 C00B 11.0(3) . . . . ?
C004 C003 C008 C005 -156.89(16) . . . . ?
C004 C003 C008 C00C 21.50(17) . . . . ?
C005 C008 C00C C00H 175.45(15) . . . . ?
C005 C008 C00C C00J -4.9(2) . . . . ?
C005 C00D C00F C00J -1.0(3) . . . . ?
C006 C003 C004 C00H 134.22(17) . . . . ?
C006 C003 C008 C005 38.6(3) . . . . ?
C006 C003 C008 C00C -143.05(17) . . . . ?
C006 C009 C00M C00G 28.96(18) . . . . ?
C006 C00B C00E C00A 6.6(3) . . . . ?
C006 C00B C00E C00K -178.42(16) . . . . ?
C006 C00B C00G C00I 179.67(16) . . . . ?
C006 C00B C00G C00M -1.6(2) . . . . ?
C007 C005 C008 C003 10.3(3) . . . . ?
C007 C005 C008 C00C -167.89(15) . . . . ?
C007 C005 C00D O002 -7.0(2) . . . . ?
C007 C005 C00D C00F 171.09(16) . . . . ?
C008 C003 C004 C00H -30.66(16) . . . . ?
C008 C003 C006 C009 9.0(3) . . . . ?
C008 C003 C006 C00B 172.65(15) . . . . ?
C008 C005 C00D O002 178.10(14) . . . . ?
C008 C005 C00D C00F -3.8(2) . . . . ?
C008 C00C C00H C004 -16.15(18) . . . . ?
C008 C00C C00J C00F 0.0(3) . . . . ?
C009 C006 C00B C00E -156.39(17) . . . . ?
C009 C006 C00B C00G 20.61(18) . . . . ?
C00A C00E C00K O001 -7.1(2) . . . . ?
C00A C00E C00K C00L 171.39(17) . . . . ?
C00B C006 C009 C00M -30.73(18) . . . . ?
C00B C00E C00K O001 177.66(15) . . . . ?
C00B C00E C00K C00L -3.9(3) . . . . ?
C00B C00G C00I C00L -0.2(3) . . . . ?
C00B C00G C00M C009 -17.7(2) . . . . ?
C00D C005 C008 C003 -175.10(15) . . . . ?
C00D C005 C008 C00C 6.7(2) . . . . ?
C00D C00F C00J C00C 2.9(3) . . . . ?
C00E C00B C00G C00I -3.0(3) . . . . ?
C00E C00B C00G C00M 175.71(15) . . . . ?
C00E C00K C00L C00I 0.8(3) . . . . ?
C00G C00B C00E C00A -170.04(16) . . . . ?
C00G C00B C00E C00K 4.9(2) . . . . ?
C00G C00I C00L C00K 1.3(3) . . . . ?
C00H C00C C00J C00F 179.52(18) . . . . ?
C00I C00G C00M C009 160.88(19) . . . . ?
C00J C00C C00H C004 164.28(18) . . . . ?
C00M C00G C00I C00L -178.67(19) . . . . ?
C00N O002 C00D C005 -171.14(16) . . . . ?
C00N O002 C00D C00F 10.8(3) . . . . ?
C00O O001 C00K C00E -179.94(17) . . . . ?
C00O O001 C00K C00L 1.6(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_mo_cns_jin_12_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2319370'
loop_
_audit_author_name
_audit_author_address
'Charlotte Stindt'
;University of Groningen
Netherlands
;
_audit_update_record             
;
2023-12-18 deposited with the CCDC.	2024-03-27 downloaded from the CCDC.
;
_audit_creation_date             2023-12-18
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H28 O4'
_chemical_formula_sum            'C26 H28 O4'
_chemical_formula_weight         404.48
_chemical_absolute_configuration ?
_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'

_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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6167(8)
_cell_length_b                   12.0209(10)
_cell_length_c                   18.8367(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2177.5(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9993
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.39
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  0.5809
_exptl_absorpt_correction_T_min  0.5190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1340 before and 0.1164 after correction.
The Ratio of minimum to maximum transmission is 0.8934.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.175
_exptl_crystal_size_mid          0.137
_exptl_crystal_size_min          0.117
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            111523
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.584
_diffrn_reflns_theta_min         2.378
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_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         0.780
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4704
_reflns_number_total             6111
_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 V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.159
_refine_diff_density_min         -0.192
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 
;
 Flack x determined using 1603 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.3(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     277
_refine_ls_number_reflns         6111
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0766
_refine_ls_R_factor_gt           0.0545
_refine_ls_restrained_S_all      1.025
_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)+(0.0446P)²+0.5205P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1163
_refine_ls_wR_factor_ref         0.1297
_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:
 C006(H00A,H00B), C00T(H00W,H00X)
2.b Aromatic/amide H refined with riding coordinates:
 C005(H005), C00A(H00F), C00F(H00J), C00I(H00N), C00K(H00O), C00N(H00P)
2.c Idealised Me refined as rotating group:
 C009(H00C,H00D,H00E), C00B(H00G,H00H,H00I), C00G(H00K,H00L,H00M), C00P(H00Q,
 H00R,H00S), C00S(H00T,H00U,H00V), C00U(H00Y,H,HA)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
O001 O 0.4764(2) 0.25546(17) 0.70645(11) 0.0550(6) Uani 1 1 d . . . . .
O002 O 0.4247(3) 0.78454(17) 0.29101(10) 0.0547(5) Uani 1 1 d . . . . .
O003 O 0.3497(4) 1.0754(2) 0.38164(15) 0.0851(9) Uani 1 1 d . . . . .
O004 O 0.2068(3) 0.01296(19) 0.66711(15) 0.0787(8) Uani 1 1 d . . . . .
C005 C 0.3208(3) 0.8810(2) 0.46544(15) 0.0414(6) Uani 1 1 d . . . . .
H005 H 0.304777 0.948393 0.488275 0.050 Uiso 1 1 calc R U . . .
C006 C 0.2713(3) 0.7624(2) 0.57816(14) 0.0439(6) Uani 1 1 d . . . . .
H00A H 0.171449 0.762493 0.585333 0.053 Uiso 1 1 calc R U . . .
H00B H 0.312920 0.818488 0.608468 0.053 Uiso 1 1 calc R U . . .
C007 C 0.3339(3) 0.6456(2) 0.59364(13) 0.0356(5) Uani 1 1 d . . . . .
C008 C 0.3064(3) 0.7826(2) 0.50234(14) 0.0382(5) Uani 1 1 d . . . . .
C009 C 0.4885(3) 0.6600(2) 0.61106(15) 0.0432(6) Uani 1 1 d . . . . .
H00C H 0.531634 0.705376 0.575349 0.065 Uiso 1 1 calc R U . . .
H00D H 0.532782 0.588455 0.612208 0.065 Uiso 1 1 calc R U . . .
H00E H 0.498022 0.695276 0.656529 0.065 Uiso 1 1 calc R U . . .
C00A C 0.3734(4) 0.9857(2) 0.35573(19) 0.0556(8) Uani 1 1 d . . . . .
H00F H 0.402413 0.983243 0.308659 0.067 Uiso 1 1 calc R U . . .
C00B C 0.2540(3) 0.5948(3) 0.65582(16) 0.0475(7) Uani 1 1 d . . . . .
H00G H 0.237391 0.650971 0.691057 0.071 Uiso 1 1 calc R U . . .
H00H H 0.307738 0.535629 0.676276 0.071 Uiso 1 1 calc R U . . .
H00I H 0.166806 0.566006 0.639213 0.071 Uiso 1 1 calc R U . . .
C00C C 0.2852(3) 0.4809(2) 0.50616(13) 0.0357(5) Uani 1 1 d . . . . .
C00D C 0.3871(3) 0.2757(2) 0.65139(14) 0.0404(6) Uani 1 1 d . . . . .
C00E C 0.3163(2) 0.5891(2) 0.51990(13) 0.0338(5) Uani 1 1 d . . . . .
C00F C 0.3923(3) 0.3726(2) 0.61159(13) 0.0378(5) Uani 1 1 d . . . . .
H00J H 0.458186 0.427044 0.621568 0.045 Uiso 1 1 calc R U . . .
C00G C 0.3211(4) 0.3765(3) 0.38986(16) 0.0564(8) Uani 1 1 d . . . . .
H00K H 0.386156 0.431735 0.374041 0.085 Uiso 1 1 calc R U . . .
H00L H 0.274282 0.344962 0.349592 0.085 Uiso 1 1 calc R U . . .
H00M H 0.369799 0.318926 0.414954 0.085 Uiso 1 1 calc R U . . .
C00H C 0.2909(3) 0.1919(2) 0.63545(15) 0.0431(6) Uani 1 1 d . . . . .
C00I C 0.3722(3) 0.6783(2) 0.39737(14) 0.0384(6) Uani 1 1 d . . . . .
H00N H 0.392225 0.610941 0.375321 0.046 Uiso 1 1 calc R U . . .
C00J C 0.3591(3) 0.8800(2) 0.39418(15) 0.0414(6) Uani 1 1 d . . . . .
C00K C 0.2031(3) 0.2054(2) 0.57732(16) 0.0465(6) Uani 1 1 d . . . . .
H00O H 0.141655 0.148906 0.565032 0.056 Uiso 1 1 calc R U . . .
C00L C 0.3289(2) 0.6806(2) 0.46785(13) 0.0336(5) Uani 1 1 d . . . . .
C00M C 0.2975(3) 0.3875(2) 0.55649(14) 0.0371(5) Uani 1 1 d . . . . .
C00N C 0.2810(4) 0.0914(2) 0.67952(18) 0.0558(8) Uani 1 1 d . . . . .
H00P H 0.336203 0.087998 0.720011 0.067 Uiso 1 1 calc R U . . .
C00O C 0.2139(3) 0.4306(2) 0.43945(15) 0.0440(6) Uani 1 1 d . . . . .
C00P C 0.1166(3) 0.5077(3) 0.39834(18) 0.0566(8) Uani 1 1 d . . . . .
H00Q H 0.058222 0.547281 0.431071 0.085 Uiso 1 1 calc R U . . .
H00R H 0.059830 0.464454 0.366793 0.085 Uiso 1 1 calc R U . . .
H00S H 0.170613 0.559860 0.371326 0.085 Uiso 1 1 calc R U . . .
C00Q C 0.2065(3) 0.3017(2) 0.53792(15) 0.0440(6) Uani 1 1 d . . . . .
C00R C 0.3852(3) 0.7780(2) 0.36016(14) 0.0391(5) Uani 1 1 d . . . . .
C00S C 0.4611(4) 0.6841(3) 0.25519(17) 0.0658(10) Uani 1 1 d . . . . .
H00T H 0.489828 0.701018 0.207588 0.099 Uiso 1 1 calc R U . . .
H00U H 0.382006 0.635437 0.253899 0.099 Uiso 1 1 calc R U . . .
H00V H 0.535969 0.648325 0.279981 0.099 Uiso 1 1 calc R U . . .
C00T C 0.1256(3) 0.3358(3) 0.47357(18) 0.0557(8) Uani 1 1 d . . . . .
H00W H 0.034064 0.362761 0.486737 0.067 Uiso 1 1 calc R U . . .
H00X H 0.115130 0.273920 0.440977 0.067 Uiso 1 1 calc R U . . .
C00U C 0.5722(4) 0.3409(3) 0.72457(18) 0.0666(10) Uani 1 1 d . . . . .
H00Y H 0.633534 0.354200 0.685265 0.100 Uiso 1 1 calc R U . . .
H H 0.625514 0.318347 0.765177 0.100 Uiso 1 1 calc R U . . .
HA H 0.522239 0.407895 0.735501 0.100 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
O001 C00D 1.369(3) . ?
O001 C00U 1.421(4) . ?
O002 C00R 1.359(3) . ?
O002 C00S 1.426(4) . ?
O003 C00A 1.206(4) . ?
O004 C00N 1.205(4) . ?
C005 H005 0.9300 . ?
C005 C008 1.379(4) . ?
C005 C00J 1.392(4) . ?
C006 H00A 0.9700 . ?
C006 H00B 0.9700 . ?
C006 C007 1.555(4) . ?
C006 C008 1.487(4) . ?
C007 C009 1.533(4) . ?
C007 C00B 1.528(4) . ?
C007 C00E 1.555(3) . ?
C008 C00L 1.404(3) . ?
C009 H00C 0.9600 . ?
C009 H00D 0.9600 . ?
C009 H00E 0.9600 . ?
C00A H00F 0.9300 . ?
C00A C00J 1.469(4) . ?
C00B H00G 0.9600 . ?
C00B H00H 0.9600 . ?
C00B H00I 0.9600 . ?
C00C C00E 1.359(3) . ?
C00C C00M 1.475(3) . ?
C00C C00O 1.554(4) . ?
C00D C00F 1.387(4) . ?
C00D C00H 1.400(4) . ?
C00E C00L 1.479(3) . ?
C00F H00J 0.9300 . ?
C00F C00M 1.393(4) . ?
C00G H00K 0.9600 . ?
C00G H00L 0.9600 . ?
C00G H00M 0.9600 . ?
C00G C00O 1.535(4) . ?
C00H C00K 1.392(4) . ?
C00H C00N 1.469(4) . ?
C00I H00N 0.9300 . ?
C00I C00L 1.392(4) . ?
C00I C00R 1.394(4) . ?
C00J C00R 1.406(4) . ?
C00K H00O 0.9300 . ?
C00K C00Q 1.375(4) . ?
C00M C00Q 1.397(4) . ?
C00N H00P 0.9300 . ?
C00O C00P 1.528(4) . ?
C00O C00T 1.560(4) . ?
C00P H00Q 0.9600 . ?
C00P H00R 0.9600 . ?
C00P H00S 0.9600 . ?
C00Q C00T 1.498(4) . ?
C00S H00T 0.9600 . ?
C00S H00U 0.9600 . ?
C00S H00V 0.9600 . ?
C00T H00W 0.9700 . ?
C00T H00X 0.9700 . ?
C00U H00Y 0.9600 . ?
C00U H 0.9600 . ?
C00U HA 0.9600 . ?

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
C00D O001 C00U 117.4(2) . . ?
C00R O002 C00S 118.2(2) . . ?
C008 C005 H005 119.8 . . ?
C008 C005 C00J 120.4(2) . . ?
C00J C005 H005 119.8 . . ?
H00A C006 H00B 109.0 . . ?
C007 C006 H00A 111.0 . . ?
C007 C006 H00B 111.0 . . ?
C008 C006 H00A 111.0 . . ?
C008 C006 H00B 111.0 . . ?
C008 C006 C007 103.9(2) . . ?
C006 C007 C00E 100.6(2) . . ?
C009 C007 C006 108.2(2) . . ?
C009 C007 C00E 110.2(2) . . ?
C00B C007 C006 108.1(2) . . ?
C00B C007 C009 111.6(2) . . ?
C00B C007 C00E 117.1(2) . . ?
C005 C008 C006 130.3(2) . . ?
C005 C008 C00L 120.0(2) . . ?
C00L C008 C006 109.7(2) . . ?
C007 C009 H00C 109.5 . . ?
C007 C009 H00D 109.5 . . ?
C007 C009 H00E 109.5 . . ?
H00C C009 H00D 109.5 . . ?
H00C C009 H00E 109.5 . . ?
H00D C009 H00E 109.5 . . ?
O003 C00A H00F 118.1 . . ?
O003 C00A C00J 123.8(3) . . ?
C00J C00A H00F 118.1 . . ?
C007 C00B H00G 109.5 . . ?
C007 C00B H00H 109.5 . . ?
C007 C00B H00I 109.5 . . ?
H00G C00B H00H 109.5 . . ?
H00G C00B H00I 109.5 . . ?
H00H C00B H00I 109.5 . . ?
C00E C00C C00M 126.1(2) . . ?
C00E C00C C00O 128.6(2) . . ?
C00M C00C C00O 105.0(2) . . ?
O001 C00D C00F 122.4(2) . . ?
O001 C00D C00H 116.7(2) . . ?
C00F C00D C00H 120.8(2) . . ?
C00C C00E C007 127.7(2) . . ?
C00C C00E C00L 127.1(2) . . ?
C00L C00E C007 105.0(2) . . ?
C00D C00F H00J 120.4 . . ?
C00D C00F C00M 119.1(2) . . ?
C00M C00F H00J 120.4 . . ?
H00K C00G H00L 109.5 . . ?
H00K C00G H00M 109.5 . . ?
H00L C00G H00M 109.5 . . ?
C00O C00G H00K 109.5 . . ?
C00O C00G H00L 109.5 . . ?
C00O C00G H00M 109.5 . . ?
C00D C00H C00N 120.9(3) . . ?
C00K C00H C00D 119.0(2) . . ?
C00K C00H C00N 120.1(3) . . ?
C00L C00I H00N 120.4 . . ?
C00L C00I C00R 119.3(2) . . ?
C00R C00I H00N 120.4 . . ?
C005 C00J C00A 119.5(3) . . ?
C005 C00J C00R 119.6(2) . . ?
C00R C00J C00A 120.8(3) . . ?
C00H C00K H00O 119.7 . . ?
C00Q C00K C00H 120.6(3) . . ?
C00Q C00K H00O 119.7 . . ?
C008 C00L C00E 109.3(2) . . ?
C00I C00L C008 120.3(2) . . ?
C00I C00L C00E 129.9(2) . . ?
C00F C00M C00C 129.0(2) . . ?
C00F C00M C00Q 120.1(2) . . ?
C00Q C00M C00C 110.5(2) . . ?
O004 C00N C00H 124.9(3) . . ?
O004 C00N H00P 117.6 . . ?
C00H C00N H00P 117.6 . . ?
C00C C00O C00T 101.0(2) . . ?
C00G C00O C00C 111.2(2) . . ?
C00G C00O C00T 107.9(2) . . ?
C00P C00O C00C 116.3(2) . . ?
C00P C00O C00G 111.1(3) . . ?
C00P C00O C00T 108.6(2) . . ?
C00O C00P H00Q 109.5 . . ?
C00O C00P H00R 109.5 . . ?
C00O C00P H00S 109.5 . . ?
H00Q C00P H00R 109.5 . . ?
H00Q C00P H00S 109.5 . . ?
H00R C00P H00S 109.5 . . ?
C00K C00Q C00M 120.0(3) . . ?
C00K C00Q C00T 130.9(3) . . ?
C00M C00Q C00T 109.0(2) . . ?
O002 C00R C00I 123.8(2) . . ?
O002 C00R C00J 115.9(2) . . ?
C00I C00R C00J 120.3(2) . . ?
O002 C00S H00T 109.5 . . ?
O002 C00S H00U 109.5 . . ?
O002 C00S H00V 109.5 . . ?
H00T C00S H00U 109.5 . . ?
H00T C00S H00V 109.5 . . ?
H00U C00S H00V 109.5 . . ?
C00O C00T H00W 110.8 . . ?
C00O C00T H00X 110.8 . . ?
C00Q C00T C00O 104.5(2) . . ?
C00Q C00T H00W 110.8 . . ?
C00Q C00T H00X 110.8 . . ?
H00W C00T H00X 108.9 . . ?
O001 C00U H00Y 109.5 . . ?
O001 C00U H 109.5 . . ?
O001 C00U HA 109.5 . . ?
H00Y C00U H 109.5 . . ?
H00Y C00U HA 109.5 . . ?
H C00U HA 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
O001 C00D C00F C00M -179.8(2) . . . . ?
O001 C00D C00H C00K -176.3(2) . . . . ?
O001 C00D C00H C00N 4.3(4) . . . . ?
O003 C00A C00J C005 -2.3(5) . . . . ?
O003 C00A C00J C00R 178.4(3) . . . . ?
C005 C008 C00L C00E 176.2(2) . . . . ?
C005 C008 C00L C00I 3.1(4) . . . . ?
C005 C00J C00R O002 -178.8(2) . . . . ?
C005 C00J C00R C00I 0.3(4) . . . . ?
C006 C007 C00E C00C -144.1(3) . . . . ?
C006 C007 C00E C00L 31.2(2) . . . . ?
C006 C008 C00L C00E -2.6(3) . . . . ?
C006 C008 C00L C00I -175.8(2) . . . . ?
C007 C006 C008 C005 -155.8(3) . . . . ?
C007 C006 C008 C00L 22.9(3) . . . . ?
C007 C00E C00L C008 -18.9(3) . . . . ?
C007 C00E C00L C00I 153.4(3) . . . . ?
C008 C005 C00J C00A 179.8(2) . . . . ?
C008 C005 C00J C00R -1.0(4) . . . . ?
C008 C006 C007 C009 83.3(3) . . . . ?
C008 C006 C007 C00B -155.7(2) . . . . ?
C008 C006 C007 C00E -32.4(3) . . . . ?
C009 C007 C00E C00C 101.8(3) . . . . ?
C009 C007 C00E C00L -82.9(2) . . . . ?
C00A C00J C00R O002 0.5(4) . . . . ?
C00A C00J C00R C00I 179.6(3) . . . . ?
C00B C007 C00E C00C -27.3(4) . . . . ?
C00B C007 C00E C00L 148.0(2) . . . . ?
C00C C00E C00L C008 156.5(3) . . . . ?
C00C C00E C00L C00I -31.2(4) . . . . ?
C00C C00M C00Q C00K 178.8(3) . . . . ?
C00C C00M C00Q C00T -1.0(3) . . . . ?
C00C C00O C00T C00Q -29.8(3) . . . . ?
C00D C00F C00M C00C -178.2(3) . . . . ?
C00D C00F C00M C00Q -5.4(4) . . . . ?
C00D C00H C00K C00Q -2.8(4) . . . . ?
C00D C00H C00N O004 -175.6(3) . . . . ?
C00E C00C C00M C00F -31.8(4) . . . . ?
C00E C00C C00M C00Q 154.9(3) . . . . ?
C00E C00C C00O C00G 101.7(3) . . . . ?
C00E C00C C00O C00P -26.8(4) . . . . ?
C00E C00C C00O C00T -144.0(3) . . . . ?
C00F C00D C00H C00K 2.2(4) . . . . ?
C00F C00D C00H C00N -177.2(3) . . . . ?
C00F C00M C00Q C00K 4.8(4) . . . . ?
C00F C00M C00Q C00T -175.1(3) . . . . ?
C00G C00O C00T C00Q 86.9(3) . . . . ?
C00H C00D C00F C00M 1.9(4) . . . . ?
C00H C00K C00Q C00M -0.7(4) . . . . ?
C00H C00K C00Q C00T 179.2(3) . . . . ?
C00J C005 C008 C006 177.9(3) . . . . ?
C00J C005 C008 C00L -0.7(4) . . . . ?
C00K C00H C00N O004 5.0(5) . . . . ?
C00K C00Q C00T C00O -159.6(3) . . . . ?
C00L C00I C00R O002 -179.0(2) . . . . ?
C00L C00I C00R C00J 2.0(4) . . . . ?
C00M C00C C00E C007 -17.4(4) . . . . ?
C00M C00C C00E C00L 168.3(2) . . . . ?
C00M C00C C00O C00G -85.0(3) . . . . ?
C00M C00C C00O C00P 146.6(3) . . . . ?
C00M C00C C00O C00T 29.3(3) . . . . ?
C00M C00Q C00T C00O 20.2(3) . . . . ?
C00N C00H C00K C00Q 176.6(3) . . . . ?
C00O C00C C00E C007 154.6(3) . . . . ?
C00O C00C C00E C00L -19.7(4) . . . . ?
C00O C00C C00M C00F 154.7(3) . . . . ?
C00O C00C C00M C00Q -18.7(3) . . . . ?
C00P C00O C00T C00Q -152.6(3) . . . . ?
C00R C00I C00L C008 -3.7(4) . . . . ?
C00R C00I C00L C00E -175.2(2) . . . . ?
C00S O002 C00R C00I -3.0(4) . . . . ?
C00S O002 C00R C00J 176.1(3) . . . . ?
C00U O001 C00D C00F 3.3(4) . . . . ?
C00U O001 C00D C00H -178.3(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
