# Electronic Supplementary Material (ESI) for Green Chemistry.
# This journal is © The Royal Society of Chemistry 2020

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

data_3203hklf4
_database_code_depnum_ccdc_archive 'CCDC 2013446'
loop_
_audit_author_name
_audit_author_address
'Felix Otte'
;TU Dortmund
Germany
;
_audit_update_record             
;
2020-07-01 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-30
_audit_creation_method           
;
Olex2 1.3-alpha
(compiled 2020.06.28 svn.raecde09e for OlexSys, GUI svn.r6132)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        lithiumdimethylamide
_chemical_formula_moiety         'C20 H44 Li2 N2 O4'
_chemical_formula_sum            'C20 H44 Li2 N2 O4'
_chemical_formula_weight         390.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1303(9)
_cell_length_b                   8.5936(11)
_cell_length_c                   9.2306(12)
_cell_angle_alpha                88.833(11)
_cell_angle_beta                 68.333(11)
_cell_angle_gamma                89.254(10)
_cell_volume                     599.23(14)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    1893
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.6340
_cell_measurement_theta_min      3.5210
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4307
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.998
_diffrn_reflns_theta_max         25.998
_diffrn_reflns_theta_min         2.371
_diffrn_ambient_temperature      173.15
_diffrn_detector                 Sapphire
_diffrn_detector_area_resol_mean 16.0560
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Oxford Xcalibur'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  grahpite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2521
_reflns_number_total             4307
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.318
_refine_diff_density_min         -0.308
_refine_diff_density_rms         0.084
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.920
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     142
_refine_ls_number_reflns         4307
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0926
_refine_ls_R_factor_gt           0.0589
_refine_ls_restrained_S_all      0.920
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1195P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1789
_refine_special_details          'Refined as a 2-component twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.8959(10)
 0.1041(10)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 Sof(H6BC)=Sof(H6BD)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H8BC)=Sof(H8BD)=1-FVAR(1)
 Sof(H6AA)=Sof(H6AB)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H8AA)=Sof(H8AB)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6AA,
 H6AB), C6(H6BC,H6BD), C7A(H7AA,H7AB), C7B(H7BA,H7BB), C8(H8AA,H8AB), C8(H8BC,
 H8BD)
4.b Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C10(H10A,H10B,H10C)
;
_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 0.1451(2) -0.14157(18) 0.1069(2) 0.0461(5) Uani 1 1 d . . . . .
O2 O 0.4014(2) -0.19789(16) 0.28386(17) 0.0429(5) Uani 1 1 d . . . . .
N1 N 0.4269(2) 0.14542(18) 0.10929(19) 0.0279(4) Uani 1 1 d . . . . .
C1 C -0.0166(3) -0.0769(3) 0.2075(3) 0.0523(7) Uani 1 1 d . . . . .
H1A H -0.068621 -0.008562 0.147825 0.063 Uiso 1 1 calc R U . . .
H1B H 0.003163 -0.014332 0.288414 0.063 Uiso 1 1 calc R U . . .
C2 C -0.1366(4) -0.2079(3) 0.2805(3) 0.0604(8) Uani 1 1 d . . . . .
H2A H -0.254892 -0.188420 0.275929 0.072 Uiso 1 1 calc R U . . .
H2B H -0.149979 -0.221961 0.390988 0.072 Uiso 1 1 calc R U . . .
C3 C -0.0523(3) -0.3492(3) 0.1888(3) 0.0496(7) Uani 1 1 d . . . . .
H3A H -0.135133 -0.401091 0.149381 0.060 Uiso 1 1 calc R U . . .
H3B H -0.015071 -0.424486 0.253470 0.060 Uiso 1 1 calc R U . . .
C4 C 0.1051(3) -0.2867(3) 0.0564(3) 0.0374(6) Uani 1 1 d . . . . .
H4A H 0.206905 -0.359308 0.032885 0.045 Uiso 1 1 calc R U . . .
H4B H 0.076899 -0.272043 -0.038586 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3072(4) -0.1472(3) 0.4385(3) 0.0466(6) Uani 1 1 d . . . . .
H5A H 0.213096 -0.072141 0.440296 0.056 Uiso 1 1 calc R U . . .
H5B H 0.388372 -0.095965 0.480249 0.056 Uiso 1 1 calc R U . . .
C6 C 0.2281(4) -0.2896(3) 0.5338(3) 0.0665(9) Uani 1 1 d . . . . .
H6AA H 0.099386 -0.274936 0.590398 0.080 Uiso 0.565(16) 1 calc R U P A 1
H6AB H 0.284212 -0.311976 0.610693 0.080 Uiso 0.565(16) 1 calc R U P A 1
H6BC H 0.226555 -0.281099 0.641070 0.080 Uiso 0.435(16) 1 calc R U P A 2
H6BD H 0.105609 -0.305295 0.539062 0.080 Uiso 0.435(16) 1 calc R U P A 2
C7A C 0.2624(9) -0.4209(7) 0.4205(9) 0.0418(17) Uani 0.565(16) 1 d . . P A 1
H7AA H 0.293374 -0.518220 0.464043 0.050 Uiso 0.565(16) 1 calc R U P A 1
H7AB H 0.158052 -0.439709 0.392436 0.050 Uiso 0.565(16) 1 calc R U P A 1
C7B C 0.336(2) -0.4095(10) 0.4575(10) 0.061(4) Uani 0.435(16) 1 d . . P A 2
H7BA H 0.267148 -0.506763 0.472633 0.073 Uiso 0.435(16) 1 calc R U P A 2
H7BB H 0.431708 -0.426581 0.498183 0.073 Uiso 0.435(16) 1 calc R U P A 2
C8 C 0.4137(3) -0.3635(2) 0.2843(3) 0.0398(6) Uani 1 1 d . . . . .
H8AA H 0.526808 -0.397238 0.292728 0.048 Uiso 0.565(16) 1 calc R U P A 1
H8AB H 0.408500 -0.404777 0.186791 0.048 Uiso 0.565(16) 1 calc R U P A 1
H8BC H 0.538453 -0.398291 0.236031 0.048 Uiso 0.435(16) 1 calc R U P A 2
H8BD H 0.344624 -0.409117 0.227244 0.048 Uiso 0.435(16) 1 calc R U P A 2
C9 C 0.4873(3) 0.1933(3) 0.2279(2) 0.0368(5) Uani 1 1 d . . . . .
H9A H 0.533850 0.299358 0.204561 0.055 Uiso 1 1 calc R U . . .
H9B H 0.581131 0.122514 0.231790 0.055 Uiso 1 1 calc R U . . .
H9C H 0.388641 0.191065 0.328851 0.055 Uiso 1 1 calc R U . . .
C10 C 0.2922(3) 0.2521(3) 0.1057(3) 0.0433(6) Uani 1 1 d . . . . .
H10A H 0.194776 0.251236 0.207487 0.065 Uiso 1 1 calc R U . . .
H10B H 0.247750 0.221199 0.025269 0.065 Uiso 1 1 calc R U . . .
H10C H 0.341525 0.357168 0.081824 0.065 Uiso 1 1 calc R U . . .
Li1 Li 0.3898(4) -0.0821(4) 0.0954(4) 0.0286(7) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.414(3) . ?
O1 C4 1.423(3) . ?
O1 Li1 2.025(4) . ?
O2 C5 1.422(3) . ?
O2 C8 1.425(2) . ?
O2 Li1 2.018(4) . ?
N1 C9 1.425(3) . ?
N1 C10 1.429(3) . ?
N1 Li1 1.996(4) . ?
N1 Li1 2.007(4) 2_655 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.478(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.501(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.502(3) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.498(4) . ?
C6 H6AA 0.9900 . ?
C6 H6AB 0.9900 . ?
C6 H6BC 0.9900 . ?
C6 H6BD 0.9900 . ?
C6 C7A 1.506(7) . ?
C6 C7B 1.369(9) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C7A C8 1.479(6) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C7B C8 1.532(8) . ?
C8 H8AA 0.9900 . ?
C8 H8AB 0.9900 . ?
C8 H8BC 0.9900 . ?
C8 H8BD 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
Li1 Li1 2.437(6) 2_655 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 C4 107.18(17) . . ?
C1 O1 Li1 125.98(17) . . ?
C4 O1 Li1 123.74(16) . . ?
C5 O2 C8 109.17(16) . . ?
C5 O2 Li1 122.26(16) . . ?
C8 O2 Li1 120.12(16) . . ?
C9 N1 C10 107.91(18) . . ?
C9 N1 Li1 117.56(16) . 2_655 ?
C9 N1 Li1 117.14(16) . . ?
C10 N1 Li1 117.68(17) . 2_655 ?
C10 N1 Li1 118.94(17) . . ?
Li1 N1 Li1 74.99(15) . 2_655 ?
O1 C1 H1A 110.3 . . ?
O1 C1 H1B 110.3 . . ?
O1 C1 C2 107.3(2) . . ?
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.3 . . ?
C2 C1 H1B 110.3 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C1 C2 C3 106.0(2) . . ?
H2A C2 H2B 108.7 . . ?
C3 C2 H2A 110.5 . . ?
C3 C2 H2B 110.5 . . ?
C2 C3 H3A 110.9 . . ?
C2 C3 H3B 110.9 . . ?
C2 C3 C4 104.30(19) . . ?
H3A C3 H3B 108.9 . . ?
C4 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
O1 C4 C3 105.91(19) . . ?
O1 C4 H4A 110.6 . . ?
O1 C4 H4B 110.6 . . ?
C3 C4 H4A 110.6 . . ?
C3 C4 H4B 110.6 . . ?
H4A C4 H4B 108.7 . . ?
O2 C5 H5A 110.4 . . ?
O2 C5 H5B 110.4 . . ?
O2 C5 C6 106.57(19) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
C5 C6 H6AA 110.5 . . ?
C5 C6 H6AB 110.5 . . ?
C5 C6 H6BC 110.8 . . ?
C5 C6 H6BD 110.8 . . ?
C5 C6 C7A 106.3(3) . . ?
H6AA C6 H6AB 108.7 . . ?
H6BC C6 H6BD 108.9 . . ?
C7A C6 H6AA 110.5 . . ?
C7A C6 H6AB 110.5 . . ?
C7B C6 C5 104.8(4) . . ?
C7B C6 H6BC 110.8 . . ?
C7B C6 H6BD 110.8 . . ?
C6 C7A H7AA 111.2 . . ?
C6 C7A H7AB 111.2 . . ?
H7AA C7A H7AB 109.1 . . ?
C8 C7A C6 102.9(4) . . ?
C8 C7A H7AA 111.2 . . ?
C8 C7A H7AB 111.2 . . ?
C6 C7B H7BA 110.3 . . ?
C6 C7B H7BB 110.3 . . ?
C6 C7B C8 107.0(6) . . ?
H7BA C7B H7BB 108.6 . . ?
C8 C7B H7BA 110.3 . . ?
C8 C7B H7BB 110.3 . . ?
O2 C8 C7A 107.0(3) . . ?
O2 C8 C7B 104.0(4) . . ?
O2 C8 H8AA 110.3 . . ?
O2 C8 H8AB 110.3 . . ?
O2 C8 H8BC 110.9 . . ?
O2 C8 H8BD 110.9 . . ?
C7A C8 H8AA 110.3 . . ?
C7A C8 H8AB 110.3 . . ?
C7B C8 H8BC 110.9 . . ?
C7B C8 H8BD 110.9 . . ?
H8AA C8 H8AB 108.6 . . ?
H8BC C8 H8BD 109.0 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O1 Li1 Li1 129.5(2) . 2_655 ?
O2 Li1 O1 100.78(15) . . ?
O2 Li1 Li1 129.7(2) . 2_655 ?
N1 Li1 O1 115.14(18) . . ?
N1 Li1 O1 110.44(16) 2_655 . ?
N1 Li1 O2 115.04(17) 2_655 . ?
N1 Li1 O2 110.80(17) . . ?
N1 Li1 N1 105.01(15) . 2_655 ?
N1 Li1 Li1 52.71(13) . 2_655 ?
N1 Li1 Li1 52.30(13) 2_655 2_655 ?

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 -13.3(3) . . . . ?
O2 C5 C6 C7A -7.3(5) . . . . ?
O2 C5 C6 C7B 25.7(9) . . . . ?
C1 O1 C4 C3 -31.5(3) . . . . ?
C1 C2 C3 C4 -5.5(3) . . . . ?
C2 C3 C4 O1 22.2(3) . . . . ?
C4 O1 C1 C2 28.1(3) . . . . ?
C5 O2 C8 C7A 25.6(5) . . . . ?
C5 O2 C8 C7B -6.1(8) . . . . ?
C5 C6 C7A C8 21.7(6) . . . . ?
C5 C6 C7B C8 -29.3(12) . . . . ?
C6 C7A C8 O2 -28.8(6) . . . . ?
C6 C7B C8 O2 22.9(13) . . . . ?
C8 O2 C5 C6 -11.0(3) . . . . ?
Li1 O1 C1 C2 -132.4(2) . . . . ?
Li1 O1 C4 C3 129.5(2) . . . . ?
Li1 O2 C5 C6 136.9(2) . . . . ?
Li1 O2 C8 C7A -123.2(4) . . . . ?
Li1 O2 C8 C7B -154.9(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.8959(10)
2 0.1041(10)

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: thf, n-pentane'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive,Pyrophoric
####################################################################### 
# 
# 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_xs-3-87-2-2
_database_code_depnum_ccdc_archive 'CCDC 2013622'
loop_
_audit_author_name
_audit_author_address
'Shuang Xi'
;Tsinghua university
China
;
_audit_update_record             
;
2020-07-09 deposited with the CCDC.	2020-10-01 downloaded from the CCDC.
;
_audit_creation_date             2020-06-24
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H21 N O2'
_chemical_formula_sum            'C17 H21 N O2'
_chemical_formula_weight         271.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHONCl
_chemical_oxdiff_usercomment     'C H N O Fe Cl'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   13.1208(3)
_cell_length_b                   7.66440(10)
_cell_length_c                   15.2725(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.229(3)
_cell_angle_gamma                90
_cell_volume                     1431.63(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3471
_cell_measurement_temperature    173.00(10)
_cell_measurement_theta_max      70.1420
_cell_measurement_theta_min      3.7750
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.649
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.90578
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.14a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             584
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0150
_diffrn_reflns_av_unetI/netI     0.0172
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5160
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.283
_diffrn_reflns_theta_min         3.818
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00  33.00   1.00    1.00    --  -40.81  38.00  30.00   82
  2  ω    -69.00  27.00   1.00    1.00    --  -40.81  77.00 120.00   96
  3  ω     73.00 158.00   1.00    1.00    --   98.72  30.00  60.00   85
  4  ω    101.00 164.00   1.00    1.00    --   98.72 125.00 -30.00   63
  5  ω    109.00 166.00   1.00    1.00    --   98.72  42.00  97.00   57
  6  ω     77.00 103.00   1.00    1.00    --   98.72  42.00  97.00   26
  7  ω     28.00 116.00   1.00    1.00    --   98.72 -45.00-120.00   88
  8  ω     18.00 107.00   1.00    1.00    --   98.72 -95.00 -90.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0289240000
_diffrn_orient_matrix_UB_12      -0.0987428000
_diffrn_orient_matrix_UB_13      0.0938129000
_diffrn_orient_matrix_UB_21      0.1151781000
_diffrn_orient_matrix_UB_22      -0.0375258000
_diffrn_orient_matrix_UB_23      -0.0004179000
_diffrn_orient_matrix_UB_31      0.0420263000
_diffrn_orient_matrix_UB_32      0.1709604000
_diffrn_orient_matrix_UB_33      0.0539391000
_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              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2457
_reflns_number_total             2665
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     64.99
_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 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.14a (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.227
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.0034(3)
_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   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     185
_refine_ls_number_reflns         2665
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.0376
_refine_ls_restrained_S_all      1.020
_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)+(0.0450P)²+0.5289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0972
_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:
 C007(H007), C008(H008)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00D,H00E), C00G(H00G,H00H), C00H(H00I,H00J), C00J(H00N,H00O)
2.c Aromatic/amide H refined with riding coordinates:
 C009(H009), C00F(H00F)
2.d Idealised Me refined as rotating group:
 C00C(H00A,H00B,H00C), C00I(H00K,H00L,H00M), C00K(H00P,H00Q,H00R)
;
_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
O001 O 0.58712(7) 0.42189(11) 0.43161(7) 0.0298(2) Uani 1 1 d . . . . .
O002 O 0.36977(8) 0.41516(14) 0.34315(8) 0.0448(3) Uani 1 1 d . . . . .
N003 N 0.69568(8) 0.45422(14) 0.43518(7) 0.0279(3) Uani 1 1 d . . . . .
C004 C 0.69888(10) 0.60348(16) 0.39859(8) 0.0229(3) Uani 1 1 d . . . . .
C005 C 0.80461(10) 0.67120(16) 0.39774(8) 0.0238(3) Uani 1 1 d . . . . .
C006 C 0.81669(10) 0.71422(15) 0.31256(9) 0.0241(3) Uani 1 1 d . . . . .
C007 C 0.58937(10) 0.69589(16) 0.36196(8) 0.0235(3) Uani 1 1 d . . . . .
H007 H 0.555233 0.677424 0.294029 0.028 Uiso 1 1 calc R U . . .
C008 C 0.53013(10) 0.58640(16) 0.41219(9) 0.0244(3) Uani 1 1 d . . . . .
H008 H 0.538927 0.642835 0.472076 0.029 Uiso 1 1 calc R U . . .
C009 C 0.91765(10) 0.77328(16) 0.31433(9) 0.0274(3) Uani 1 1 d . . . . .
H009 H 0.926461 0.797964 0.257869 0.033 Uiso 1 1 calc R U . . .
C00A C 0.89276(10) 0.69294(17) 0.48315(9) 0.0289(3) Uani 1 1 d . . . . .
C00B C 0.40972(10) 0.55973(18) 0.35808(9) 0.0281(3) Uani 1 1 d . . . . .
C00C C 0.72315(11) 0.70019(18) 0.21965(8) 0.0294(3) Uani 1 1 d . . . . .
H00A H 0.686995 0.590082 0.216097 0.044 Uiso 1 1 calc R U . . .
H00B H 0.750683 0.708373 0.169493 0.044 Uiso 1 1 calc R U . . .
H00C H 0.672187 0.793182 0.214165 0.044 Uiso 1 1 calc R U . . .
C00D C 0.59128(11) 0.89042(17) 0.38314(10) 0.0298(3) Uani 1 1 d . . . . .
H00D H 0.639943 0.948191 0.357349 0.036 Uiso 1 1 calc R U . . .
H00E H 0.620799 0.906958 0.450682 0.036 Uiso 1 1 calc R U . . .
C00E C 1.00566(10) 0.79646(18) 0.39793(10) 0.0314(3) Uani 1 1 d . . . . .
C00F C 0.99082(11) 0.75643(19) 0.48103(10) 0.0341(3) Uani 1 1 d . . . . .
H00F H 1.048871 0.772791 0.537549 0.041 Uiso 1 1 calc R U . . .
C00G C 0.47883(11) 0.97673(17) 0.34328(10) 0.0333(3) Uani 1 1 d . . . . .
H00G H 0.454956 0.975384 0.275289 0.040 Uiso 1 1 calc R U . . .
H00H H 0.486631 1.097910 0.362935 0.040 Uiso 1 1 calc R U . . .
C00H C 0.38887(12) 0.89460(19) 0.37136(11) 0.0362(3) Uani 1 1 d . . . . .
H00I H 0.329112 0.977297 0.357380 0.043 Uiso 1 1 calc R U . . .
H00J H 0.417597 0.876614 0.438808 0.043 Uiso 1 1 calc R U . . .
C00I C 0.88428(12) 0.6509(2) 0.57682(9) 0.0380(3) Uani 1 1 d . . . . .
H00K H 0.815317 0.691459 0.577433 0.057 Uiso 1 1 calc R U . . .
H00L H 0.942612 0.707471 0.625987 0.057 Uiso 1 1 calc R U . . .
H00M H 0.889501 0.526972 0.586612 0.057 Uiso 1 1 calc R U . . .
C00J C 0.34268(11) 0.7210(2) 0.32397(11) 0.0384(3) Uani 1 1 d . . . . .
H00N H 0.272528 0.702792 0.330316 0.046 Uiso 1 1 calc R U . . .
H00O H 0.328896 0.732922 0.257417 0.046 Uiso 1 1 calc R U . . .
C00K C 1.11421(12) 0.8638(2) 0.39941(12) 0.0429(4) Uani 1 1 d . . . . .
H00P H 1.112883 0.871698 0.336272 0.064 Uiso 1 1 calc R U . . .
H00Q H 1.171242 0.785278 0.434871 0.064 Uiso 1 1 calc R U . . .
H00R H 1.127640 0.977155 0.428018 0.064 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 N003 1.4272(13) . ?
O001 C008 1.4409(15) . ?
O002 C00B 1.2116(17) . ?
N003 C004 1.2805(16) . ?
C004 C005 1.4856(16) . ?
C004 C007 1.5157(16) . ?
C005 C006 1.4056(17) . ?
C005 C00A 1.4052(17) . ?
C006 C009 1.3908(17) . ?
C006 C00C 1.5067(17) . ?
C007 H007 0.9800 . ?
C007 C008 1.5260(16) . ?
C007 C00D 1.5239(17) . ?
C008 H008 0.9800 . ?
C008 C00B 1.5084(18) . ?
C009 H009 0.9300 . ?
C009 C00E 1.3883(19) . ?
C00A C00F 1.3869(19) . ?
C00A C00I 1.5093(18) . ?
C00B C00J 1.4971(19) . ?
C00C H00A 0.9600 . ?
C00C H00B 0.9600 . ?
C00C H00C 0.9600 . ?
C00D H00D 0.9700 . ?
C00D H00E 0.9700 . ?
C00D C00G 1.5280(18) . ?
C00E C00F 1.3862(19) . ?
C00E C00K 1.5073(18) . ?
C00F H00F 0.9300 . ?
C00G H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00G C00H 1.530(2) . ?
C00H H00I 0.9700 . ?
C00H H00J 0.9700 . ?
C00H C00J 1.531(2) . ?
C00I H00K 0.9600 . ?
C00I H00L 0.9600 . ?
C00I H00M 0.9600 . ?
C00J H00N 0.9700 . ?
C00J H00O 0.9700 . ?
C00K H00P 0.9600 . ?
C00K H00Q 0.9600 . ?
C00K H00R 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
N003 O001 C008 106.99(9) . . ?
C004 N003 O001 109.18(10) . . ?
N003 C004 C005 119.62(11) . . ?
N003 C004 C007 113.70(11) . . ?
C005 C004 C007 126.65(10) . . ?
C006 C005 C004 120.58(11) . . ?
C00A C005 C004 119.38(11) . . ?
C00A C005 C006 120.04(11) . . ?
C005 C006 C00C 121.91(11) . . ?
C009 C006 C005 118.96(11) . . ?
C009 C006 C00C 119.13(11) . . ?
C004 C007 H007 109.4 . . ?
C004 C007 C008 98.33(9) . . ?
C004 C007 C00D 115.99(11) . . ?
C008 C007 H007 109.4 . . ?
C00D C007 H007 109.4 . . ?
C00D C007 C008 113.80(10) . . ?
O001 C008 C007 105.30(9) . . ?
O001 C008 H008 108.5 . . ?
O001 C008 C00B 110.90(10) . . ?
C007 C008 H008 108.5 . . ?
C00B C008 C007 114.97(10) . . ?
C00B C008 H008 108.5 . . ?
C006 C009 H009 119.0 . . ?
C00E C009 C006 121.91(12) . . ?
C00E C009 H009 119.0 . . ?
C005 C00A C00I 122.42(12) . . ?
C00F C00A C005 118.60(12) . . ?
C00F C00A C00I 118.98(12) . . ?
O002 C00B C008 121.53(12) . . ?
O002 C00B C00J 122.01(12) . . ?
C00J C00B C008 116.46(11) . . ?
C006 C00C H00A 109.5 . . ?
C006 C00C H00B 109.5 . . ?
C006 C00C H00C 109.5 . . ?
H00A C00C H00B 109.5 . . ?
H00A C00C H00C 109.5 . . ?
H00B C00C H00C 109.5 . . ?
C007 C00D H00D 108.9 . . ?
C007 C00D H00E 108.9 . . ?
C007 C00D C00G 113.56(11) . . ?
H00D C00D H00E 107.7 . . ?
C00G C00D H00D 108.9 . . ?
C00G C00D H00E 108.9 . . ?
C009 C00E C00K 121.62(13) . . ?
C00F C00E C009 117.90(12) . . ?
C00F C00E C00K 120.48(13) . . ?
C00A C00F H00F 118.7 . . ?
C00E C00F C00A 122.56(12) . . ?
C00E C00F H00F 118.7 . . ?
C00D C00G H00G 108.2 . . ?
C00D C00G H00H 108.2 . . ?
C00D C00G C00H 116.23(11) . . ?
H00G C00G H00H 107.4 . . ?
C00H C00G H00G 108.2 . . ?
C00H C00G H00H 108.2 . . ?
C00G C00H H00I 108.3 . . ?
C00G C00H H00J 108.3 . . ?
C00G C00H C00J 116.01(12) . . ?
H00I C00H H00J 107.4 . . ?
C00J C00H H00I 108.3 . . ?
C00J C00H H00J 108.3 . . ?
C00A C00I H00K 109.5 . . ?
C00A C00I H00L 109.5 . . ?
C00A C00I H00M 109.5 . . ?
H00K C00I H00L 109.5 . . ?
H00K C00I H00M 109.5 . . ?
H00L C00I H00M 109.5 . . ?
C00B C00J C00H 118.09(12) . . ?
C00B C00J H00N 107.8 . . ?
C00B C00J H00O 107.8 . . ?
C00H C00J H00N 107.8 . . ?
C00H C00J H00O 107.8 . . ?
H00N C00J H00O 107.1 . . ?
C00E C00K H00P 109.5 . . ?
C00E C00K H00Q 109.5 . . ?
C00E C00K H00R 109.5 . . ?
H00P C00K H00Q 109.5 . . ?
H00P C00K H00R 109.5 . . ?
H00Q C00K H00R 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 N003 C004 C005 177.25(10) . . . . ?
O001 N003 C004 C007 -1.17(14) . . . . ?
O001 C008 C00B O002 6.49(17) . . . . ?
O001 C008 C00B C00J -173.46(11) . . . . ?
O002 C00B C00J C00H 160.33(13) . . . . ?
N003 O001 C008 C007 24.95(12) . . . . ?
N003 O001 C008 C00B 149.91(10) . . . . ?
N003 C004 C005 C006 121.81(13) . . . . ?
N003 C004 C005 C00A -58.52(16) . . . . ?
N003 C004 C007 C008 15.73(13) . . . . ?
N003 C004 C007 C00D 137.41(11) . . . . ?
C004 C005 C006 C009 -178.47(11) . . . . ?
C004 C005 C006 C00C 2.26(18) . . . . ?
C004 C005 C00A C00F -179.95(12) . . . . ?
C004 C005 C00A C00I -0.36(19) . . . . ?
C004 C007 C008 O001 -23.53(11) . . . . ?
C004 C007 C008 C00B -145.90(10) . . . . ?
C004 C007 C00D C00G 179.19(10) . . . . ?
C005 C004 C007 C008 -162.55(11) . . . . ?
C005 C004 C007 C00D -40.87(16) . . . . ?
C005 C006 C009 C00E -2.19(18) . . . . ?
C005 C00A C00F C00E -1.1(2) . . . . ?
C006 C005 C00A C00F -0.28(19) . . . . ?
C006 C005 C00A C00I 179.31(12) . . . . ?
C006 C009 C00E C00F 0.88(19) . . . . ?
C006 C009 C00E C00K -178.82(13) . . . . ?
C007 C004 C005 C006 -60.00(17) . . . . ?
C007 C004 C005 C00A 119.67(13) . . . . ?
C007 C008 C00B O002 125.79(13) . . . . ?
C007 C008 C00B C00J -54.16(15) . . . . ?
C007 C00D C00G C00H 54.73(16) . . . . ?
C008 O001 N003 C004 -15.36(12) . . . . ?
C008 C007 C00D C00G -67.79(14) . . . . ?
C008 C00B C00J C00H -19.72(18) . . . . ?
C009 C00E C00F C00A 0.8(2) . . . . ?
C00A C005 C006 C009 1.86(18) . . . . ?
C00A C005 C006 C00C -177.41(12) . . . . ?
C00C C006 C009 C00E 177.10(12) . . . . ?
C00D C007 C008 O001 -146.80(10) . . . . ?
C00D C007 C008 C00B 90.83(13) . . . . ?
C00D C00G C00H C00J -74.02(16) . . . . ?
C00G C00H C00J C00B 76.51(17) . . . . ?
C00I C00A C00F C00E 179.31(13) . . . . ?
C00K C00E C00F C00A -179.50(13) . . . . ?

_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 1.190
_oxdiff_exptl_absorpt_empirical_full_min 0.838
