# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_bi-ph-ser-ome
_database_code_depnum_ccdc_archive 'CCDC 1873290'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science education and Research Kolkata
India
;
_audit_update_record             
;
2018-10-15 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H17 N O4'
_chemical_formula_sum            'C17 H17 N O4'
_chemical_formula_weight         299.31
_chemical_absolute_configuration s
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.6594(5)
_cell_length_b                   7.2685(7)
_cell_length_c                   17.267(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.508(9)
_cell_angle_gamma                90
_cell_volume                     708.09(13)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1083
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      30.3530
_cell_measurement_theta_min      3.0130
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.974
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             316
_exptl_crystal_size_max          0.2589
_exptl_crystal_size_mid          0.1589
_exptl_crystal_size_min          0.1111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            3178
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        24.707
_diffrn_reflns_theta_max         24.707
_diffrn_reflns_theta_min         2.366
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -11.00  104.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3242   57.0000   60.0000 115

#__ type_ start__ end____ width___ exp.time_
  2 omega  -32.00  110.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3242   38.0000 -150.0000 142

#__ type_ start__ end____ width___ exp.time_
  3 omega   35.00  121.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3242  178.0000   60.0000 86

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00  -27.00   1.0000   11.0000
omega____ theta____ kappa____ phi______ frames
    -       27.3242  -57.0000   90.0000 22
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0405682000
_diffrn_orient_matrix_UB_12      -0.0730782000
_diffrn_orient_matrix_UB_13      0.0227248000
_diffrn_orient_matrix_UB_21      -0.1182253000
_diffrn_orient_matrix_UB_22      0.0312463000
_diffrn_orient_matrix_UB_23      -0.0075788000
_diffrn_orient_matrix_UB_31      -0.0130393000
_diffrn_orient_matrix_UB_32      -0.0565216000
_diffrn_orient_matrix_UB_33      -0.0335815000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.612
_reflns_Friedel_fraction_full    0.729
_reflns_Friedel_fraction_max     0.729
_reflns_number_gt                1843
_reflns_number_total             2117
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.63
_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, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.052
_refine_ls_abs_structure_details 
;
 Flack x determined using 557 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     201
_refine_ls_number_reflns         2117
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0518
_refine_ls_restrained_S_all      1.060
_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)+(0.0494P)²+0.1275P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1213
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14)
2.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C1(H1A), C2(H2), C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C11(H11),
 C12(H12)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
2.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_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 -0.0973(5) 0.7523(5) 0.20912(18) 0.0280(9) Uani 1 1 d . . . . .
O2 O 0.1390(6) 0.4369(5) 0.01454(18) 0.0275(9) Uani 1 1 d . . . . .
O3 O 0.1413(6) 0.3674(5) 0.14118(18) 0.0237(8) Uani 1 1 d . . . . .
O4 O 0.6492(6) 0.5801(6) 0.0915(2) 0.0350(10) Uani 1 1 d . . . . .
H4 H 0.7326 0.6177 0.1292 0.053 Uiso 1 1 calc GR . . . .
N1 N 0.2858(6) 0.6968(5) 0.1911(2) 0.0208(10) Uani 1 1 d . . . . .
H1 H 0.4281 0.6895 0.2124 0.025 Uiso 1 1 calc R . . . .
C1 C 0.4930(8) 0.6655(6) 0.6108(3) 0.0214(11) Uani 1 1 d . . . . .
H1A H 0.6058 0.6117 0.5816 0.026 Uiso 1 1 calc R . . . .
C2 C 0.5314(8) 0.6691(7) 0.6912(3) 0.0239(12) Uani 1 1 d . . . . .
H2 H 0.6706 0.6205 0.7151 0.029 Uiso 1 1 calc R . . . .
C3 C 0.3650(8) 0.7439(7) 0.7355(3) 0.0231(12) Uani 1 1 d . . . . .
H3 H 0.3895 0.7440 0.7894 0.028 Uiso 1 1 calc R . . . .
C4 C 0.1611(9) 0.8191(7) 0.6996(3) 0.0238(12) Uani 1 1 d . . . . .
H4 H 0.0486 0.8710 0.7294 0.029 Uiso 1 1 calc R . . . .
C5 C 0.1226(8) 0.8179(6) 0.6195(3) 0.0200(11) Uani 1 1 d . . . . .
H5 H -0.0159 0.8689 0.5961 0.024 Uiso 1 1 calc R . . . .
C6 C 0.2894(8) 0.7408(6) 0.5731(2) 0.0157(10) Uani 1 1 d . . . . .
C7 C 0.2499(8) 0.7409(7) 0.4863(3) 0.0160(10) Uani 1 1 d . . . . .
C8 C 0.4127(8) 0.6644(7) 0.4396(3) 0.0206(11) Uani 1 1 d . . . . .
H8 H 0.5518 0.6138 0.4628 0.025 Uiso 1 1 calc R . . . .
C9 C 0.3736(8) 0.6616(7) 0.3594(3) 0.0210(11) Uani 1 1 d . . . . .
H9 H 0.4865 0.6088 0.3299 0.025 Uiso 1 1 calc R . . . .
C10 C 0.1696(8) 0.7358(7) 0.3223(2) 0.0175(11) Uani 1 1 d . . . . .
C11 C 0.0063(8) 0.8146(6) 0.3679(3) 0.0211(12) Uani 1 1 d . . . . .
H11 H -0.1317 0.8661 0.3444 0.025 Uiso 1 1 calc R . . . .
C12 C 0.0456(8) 0.8178(6) 0.4481(3) 0.0202(11) Uani 1 1 d . . . . .
H12 H -0.0664 0.8724 0.4773 0.024 Uiso 1 1 calc R . . . .
C13 C 0.1107(8) 0.7284(7) 0.2362(3) 0.0195(11) Uani 1 1 d . . . . .
C14 C 0.2482(8) 0.6740(6) 0.1070(2) 0.0198(11) Uani 1 1 d . . . . .
H14 H 0.1264 0.7615 0.0872 0.024 Uiso 1 1 calc R . . . .
C15 C 0.1698(8) 0.4808(7) 0.0822(3) 0.0181(11) Uani 1 1 d . . . . .
C16 C 0.0650(10) 0.1832(7) 0.1175(3) 0.0309(13) Uani 1 1 d . . . . .
H16A H -0.0869 0.1898 0.0887 0.046 Uiso 1 1 calc GR . . . .
H16B H 0.0532 0.1080 0.1627 0.046 Uiso 1 1 calc GR . . . .
H16C H 0.1784 0.1303 0.0855 0.046 Uiso 1 1 calc GR . . . .
C17 C 0.4753(8) 0.7145(8) 0.0687(3) 0.0271(12) Uani 1 1 d . . . . .
H17A H 0.4440 0.7132 0.0127 0.033 Uiso 1 1 calc R . . . .
H17B H 0.5333 0.8358 0.0840 0.033 Uiso 1 1 calc R . . . .


_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 C13 1.244(5) . ?
O2 C15 1.211(5) . ?
O3 C15 1.330(6) . ?
O3 C16 1.456(6) . ?
O4 H4 0.8200 . ?
O4 C17 1.420(6) . ?
N1 H1 0.8600 . ?
N1 C13 1.328(6) . ?
N1 C14 1.460(5) . ?
C1 H1A 0.9300 . ?
C1 C2 1.388(6) . ?
C1 C6 1.391(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.372(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.380(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.382(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.402(6) . ?
C6 C7 1.498(5) . ?
C7 C8 1.388(6) . ?
C7 C12 1.402(6) . ?
C8 H8 0.9300 . ?
C8 C9 1.386(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(6) . ?
C10 C11 1.385(7) . ?
C10 C13 1.498(6) . ?
C11 H11 0.9300 . ?
C11 C12 1.385(6) . ?
C12 H12 0.9300 . ?
C14 H14 0.9800 . ?
C14 C15 1.524(7) . ?
C14 C17 1.519(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?

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
C15 O3 C16 114.0(4) . . ?
C17 O4 H4 109.5 . . ?
C13 N1 H1 118.5 . . ?
C13 N1 C14 123.1(4) . . ?
C14 N1 H1 118.5 . . ?
C2 C1 H1A 119.4 . . ?
C2 C1 C6 121.3(4) . . ?
C6 C1 H1A 119.4 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.5(4) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.5(5) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.5 . . ?
C4 C5 C6 120.9(4) . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 117.4(4) . . ?
C1 C6 C7 121.4(4) . . ?
C5 C6 C7 121.2(4) . . ?
C8 C7 C6 121.8(4) . . ?
C8 C7 C12 116.5(4) . . ?
C12 C7 C6 121.6(4) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C13 123.9(4) . . ?
C11 C10 C9 117.9(4) . . ?
C11 C10 C13 118.2(4) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(4) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.8(4) . . ?
C11 C12 H12 119.1 . . ?
O1 C13 N1 122.1(4) . . ?
O1 C13 C10 119.9(4) . . ?
N1 C13 C10 118.0(4) . . ?
N1 C14 H14 108.5 . . ?
N1 C14 C15 113.6(4) . . ?
N1 C14 C17 110.4(4) . . ?
C15 C14 H14 108.5 . . ?
C17 C14 H14 108.5 . . ?
C17 C14 C15 107.1(4) . . ?
O2 C15 O3 124.0(4) . . ?
O2 C15 C14 122.1(4) . . ?
O3 C15 C14 114.0(4) . . ?
O3 C16 H16A 109.5 . . ?
O3 C16 H16B 109.5 . . ?
O3 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O4 C17 C14 109.7(4) . . ?
O4 C17 H17A 109.7 . . ?
O4 C17 H17B 109.7 . . ?
C14 C17 H17A 109.7 . . ?
C14 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?

_olex2_date_sample_data_collection 2018-04-07
_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_biptyrome
_database_code_depnum_ccdc_archive 'CCDC 1873292'
loop_
_audit_author_name
_audit_author_address
'Debasish Haldar'
;Indian Institute of Science education and Research Kolkata
India
;
_audit_update_record             
;
2018-10-15 deposited with the CCDC.	2019-05-31 downloaded from the CCDC.
;
_audit_creation_date             2018-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H21 N O4'
_chemical_formula_sum            'C23 H21 N O4'
_chemical_formula_weight         375.41
_chemical_absolute_configuration s
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N O'
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      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                   5.0318(3)
_cell_length_b                   8.6573(5)
_cell_length_c                   43.325(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1887.29(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4305
_cell_measurement_temperature    123(30)
_cell_measurement_theta_max      65.7720
_cell_measurement_theta_min      4.0770
_shelx_estimated_absorpt_T_max   0.923
_shelx_estimated_absorpt_T_min   0.796
_exptl_absorpt_coefficient_mu    0.736
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.3258
_exptl_crystal_size_mid          0.2187
_exptl_crystal_size_min          0.1111
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -51
_diffrn_reflns_number            8645
_diffrn_reflns_point_group_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        65.762
_diffrn_reflns_theta_max         65.762
_diffrn_reflns_theta_min         4.082
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123(30)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 7.9580
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00 102.00   1.00    2.50    --   25.65  57.00 -60.00  115
  2  ω     57.00 123.00   1.00    2.50    --   25.65 178.00   0.00   66
  3  ω    -13.00 102.00   1.00    2.50    --   25.65  57.00-180.00  115
  4  ω    100.00 153.00   1.00   10.00    --   66.82 111.00-180.00   53
  5  ω    101.00 153.00   1.00   10.00    --   66.82 108.00 -13.00   52
  6  ω     57.00 150.00   1.00   10.00    --   66.82 178.00-180.00   93
  7  ω    102.00 155.00   1.00   10.00    --   66.82  99.00  86.00   53
  8  ω    -14.00 116.00   1.00   10.00    --   66.82 -45.00  90.00  130
  9  ω     70.00 178.00   1.00   15.00    --  108.00  65.00 -30.00  108
 10  ω     20.00 113.00   1.00   15.00    --  108.00-104.00  30.00   93
 11  ω    101.00 178.00   1.00   15.00    --  108.00 104.00 -30.00   77
 12  ω     86.00 178.00   1.00   15.00    --  108.00 138.00-120.00   92
 13  ω     70.00 178.00   1.00   15.00    --  108.00  65.00 120.00  108
 14  ω     30.00 148.00   1.00   15.00    --  108.00 -54.00 -90.00  118
 15  ω     64.00 178.00   1.00   15.00    --  108.00  77.00 -60.00  114
 16  ω     64.00 178.00   1.00   15.00    --  108.00  77.00-120.00  114
 17  ω    -13.00 102.00   1.00    2.50    --   25.65  57.00  60.00  115
 18  ω    -51.00  64.00   1.00    2.50    --   25.65 -57.00 -60.00  115
 19  ω    -51.00  64.00   1.00    2.50    --   25.65 -57.00  60.00  115
 20  ω     17.00 148.00   1.00   10.00    --   66.82  45.00  60.00  131
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.2415097000
_diffrn_orient_matrix_UB_12      -0.0690966000
_diffrn_orient_matrix_UB_13      -0.0169510000
_diffrn_orient_matrix_UB_21      0.1621229000
_diffrn_orient_matrix_UB_22      0.0059598000
_diffrn_orient_matrix_UB_23      0.0301448000
_diffrn_orient_matrix_UB_31      -0.0956883000
_diffrn_orient_matrix_UB_32      -0.1638574000
_diffrn_orient_matrix_UB_33      0.0082946000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.612
_reflns_Friedel_fraction_full    0.920
_reflns_Friedel_fraction_max     0.920
_reflns_number_gt                2962
_reflns_number_total             3140
_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 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 1027 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.0(2)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0732
_refine_ls_restrained_S_all      1.051
_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)+(0.0635P)²+6.2594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1790
_refine_ls_wR_factor_ref         0.1869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C12) = Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(C11)
3.a Ternary CH refined with riding coordinates:
 C14(H14)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C17(H17), C18(H18), C21(H21), C20(H20), C5(H5), C3(H3), C1(H1A),
 C4(H4A), C2(H2), C9(H9), C11(H11), C12(H12), C8(H8)
3.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
3.e Idealised tetrahedral OH refined as rotating group:
 O4(H4)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3341(7) 0.4020(5) 0.61405(9) 0.0234(9) Uani 1 1 d . . . . .
O3 O 0.7477(9) 0.2005(5) 0.52887(9) 0.0307(10) Uani 1 1 d . . . . .
O4 O 0.3871(9) 1.0414(5) 0.61090(10) 0.0313(10) Uani 1 1 d . . . . .
H4 H 0.2827 1.0822 0.5989 0.047 Uiso 1 1 calc GR . . . .
O2 O 1.0318(10) 0.1470(5) 0.56644(10) 0.0371(11) Uani 1 1 d . . . . .
N1 N 0.7699(9) 0.3572(5) 0.60478(9) 0.0202(10) Uani 1 1 d . . . . .
H1 H 0.9237 0.3373 0.6125 0.024 Uiso 1 1 calc R . . . .
C22 C 0.8553(11) 0.2274(6) 0.55632(12) 0.0212(12) Uani 1 1 d . . . . .
C13 C 0.5621(11) 0.3786(6) 0.62380(12) 0.0200(12) Uani 1 1 d . . . . .
C10 C 0.6197(14) 0.3754(9) 0.65743(14) 0.0393(7) Uani 1 1 d . . . . .
C14 C 0.7406(11) 0.3669(6) 0.57175(11) 0.0190(11) Uani 1 1 d . . . . .
H14 H 0.5508 0.3728 0.5668 0.023 Uiso 1 1 calc R . . . .
C16 C 0.7563(11) 0.6593(6) 0.57153(12) 0.0206(11) Uani 1 1 d . . . . .
C17 C 0.5475(12) 0.7301(6) 0.55648(12) 0.0226(12) Uani 1 1 d . . . . .
H17 H 0.4905 0.6908 0.5376 0.027 Uiso 1 1 calc R . . . .
C7 C 0.7086(14) 0.3751(8) 0.72156(14) 0.0393(7) Uani 1 1 d . . . . .
C19 C 0.5028(12) 0.9164(6) 0.59699(13) 0.0251(13) Uani 1 1 d . . . . .
C18 C 0.4205(11) 0.8586(7) 0.56875(13) 0.0244(12) Uani 1 1 d . . . . .
H18 H 0.2816 0.9054 0.5581 0.029 Uiso 1 1 calc R . . . .
C6 C 0.7510(12) 0.3752(6) 0.75569(12) 0.0219(12) Uani 1 1 d . . . . .
C21 C 0.8389(12) 0.7193(7) 0.59982(13) 0.0258(13) Uani 1 1 d . . . . .
H21 H 0.9797 0.6734 0.6103 0.031 Uiso 1 1 calc R . . . .
C15 C 0.8800(11) 0.5133(6) 0.55900(12) 0.0213(12) Uani 1 1 d . . . . .
H15A H 1.0667 0.5107 0.5646 0.026 Uiso 1 1 calc R . . . .
H15B H 0.8680 0.5138 0.5367 0.026 Uiso 1 1 calc R . . . .
C20 C 0.7129(12) 0.8469(7) 0.61249(13) 0.0258(13) Uani 1 1 d . . . . .
H20 H 0.7692 0.8859 0.6314 0.031 Uiso 1 1 calc R . . . .
C23 C 0.8583(15) 0.0723(8) 0.51180(14) 0.0363(16) Uani 1 1 d . . . . .
H23A H 0.7770 0.0673 0.4918 0.054 Uiso 1 1 calc GR . . . .
H23B H 0.8250 -0.0221 0.5228 0.054 Uiso 1 1 calc GR . . . .
H23C H 1.0465 0.0867 0.5095 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.9461(14) 0.2840(8) 0.76942(14) 0.0360(15) Uani 1 1 d . . . . .
H5 H 1.0583 0.2245 0.7572 0.043 Uiso 1 1 calc R . . . .
C3 C 0.8151(14) 0.3705(8) 0.82006(14) 0.0368(16) Uani 1 1 d . . . . .
H3 H 0.8357 0.3677 0.8414 0.044 Uiso 1 1 calc R . . . .
C1 C 0.5953(13) 0.4638(9) 0.77500(14) 0.0393(17) Uani 1 1 d . . . . .
H1A H 0.4647 0.5265 0.7664 0.047 Uiso 1 1 calc R . . . .
C4 C 0.9738(16) 0.2818(8) 0.80138(15) 0.0418(18) Uani 1 1 d . . . . .
H4A H 1.1026 0.2189 0.8103 0.050 Uiso 1 1 calc R . . . .
C2 C 0.6268(14) 0.4626(10) 0.80694(14) 0.0430(18) Uani 1 1 d . . . . .
H2 H 0.5196 0.5245 0.8193 0.052 Uiso 1 1 calc R . . . .
C9 C 0.8204(14) 0.2904(9) 0.67031(14) 0.0393(7) Uani 1 1 d . . . . .
H9 H 0.9290 0.2305 0.6577 0.047 Uiso 1 1 calc R . . . .
C11 C 0.4651(14) 0.4578(8) 0.67688(14) 0.0393(7) Uani 1 1 d . . . . .
H11 H 0.3264 0.5161 0.6688 0.047 Uiso 1 1 calc R . . . .
C12 C 0.5056(14) 0.4585(9) 0.70841(14) 0.0393(7) Uani 1 1 d . . . . .
H12 H 0.3937 0.5165 0.7210 0.047 Uiso 1 1 calc R . . . .
C8 C 0.8634(14) 0.2928(9) 0.70190(14) 0.0393(7) Uani 1 1 d . . . . .
H8 H 1.0039 0.2357 0.7099 0.047 Uiso 1 1 calc R . . . .


_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 C13 1.239(7) . ?
O3 C22 1.327(7) . ?
O3 C23 1.445(7) . ?
O4 H4 0.8200 . ?
O4 C19 1.369(7) . ?
O2 C22 1.210(7) . ?
N1 H1 0.8600 . ?
N1 C13 1.344(7) . ?
N1 C14 1.441(6) . ?
C22 C14 1.496(7) . ?
C13 C10 1.486(8) . ?
C10 C9 1.368(9) . ?
C10 C11 1.350(9) . ?
C14 H14 0.9800 . ?
C14 C15 1.551(7) . ?
C16 C17 1.380(8) . ?
C16 C21 1.395(8) . ?
C16 C15 1.510(8) . ?
C17 H17 0.9300 . ?
C17 C18 1.389(8) . ?
C7 C6 1.494(7) . ?
C7 C12 1.375(9) . ?
C7 C8 1.356(9) . ?
C19 C18 1.385(8) . ?
C19 C20 1.389(8) . ?
C18 H18 0.9300 . ?
C6 C5 1.393(9) . ?
C6 C1 1.379(9) . ?
C21 H21 0.9300 . ?
C21 C20 1.387(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C20 H20 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C5 H5 0.9300 . ?
C5 C4 1.392(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.372(10) . ?
C3 C2 1.362(10) . ?
C1 H1A 0.9300 . ?
C1 C2 1.393(9) . ?
C4 H4A 0.9300 . ?
C2 H2 0.9300 . ?
C9 H9 0.9300 . ?
C9 C8 1.386(8) . ?
C11 H11 0.9300 . ?
C11 C12 1.381(8) . ?
C12 H12 0.9300 . ?
C8 H8 0.9300 . ?

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
C22 O3 C23 115.9(5) . . ?
C19 O4 H4 109.5 . . ?
C13 N1 H1 119.3 . . ?
C13 N1 C14 121.4(5) . . ?
C14 N1 H1 119.3 . . ?
O3 C22 C14 112.6(5) . . ?
O2 C22 O3 121.5(5) . . ?
O2 C22 C14 125.8(5) . . ?
O1 C13 N1 122.3(5) . . ?
O1 C13 C10 121.2(5) . . ?
N1 C13 C10 116.5(5) . . ?
C9 C10 C13 123.6(6) . . ?
C11 C10 C13 119.3(6) . . ?
C11 C10 C9 117.1(6) . . ?
N1 C14 C22 110.9(4) . . ?
N1 C14 H14 108.7 . . ?
N1 C14 C15 110.8(4) . . ?
C22 C14 H14 108.7 . . ?
C22 C14 C15 109.0(4) . . ?
C15 C14 H14 108.7 . . ?
C17 C16 C21 118.5(5) . . ?
C17 C16 C15 121.1(5) . . ?
C21 C16 C15 120.3(5) . . ?
C16 C17 H17 119.2 . . ?
C16 C17 C18 121.7(5) . . ?
C18 C17 H17 119.2 . . ?
C12 C7 C6 121.1(6) . . ?
C8 C7 C6 122.7(6) . . ?
C8 C7 C12 116.3(6) . . ?
O4 C19 C18 123.2(5) . . ?
O4 C19 C20 117.0(5) . . ?
C18 C19 C20 119.8(5) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 C17 119.3(5) . . ?
C19 C18 H18 120.3 . . ?
C5 C6 C7 121.5(5) . . ?
C1 C6 C7 121.3(5) . . ?
C1 C6 C5 117.2(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 C16 120.5(5) . . ?
C20 C21 H21 119.7 . . ?
C14 C15 H15A 109.3 . . ?
C14 C15 H15B 109.3 . . ?
C16 C15 C14 111.7(4) . . ?
C16 C15 H15A 109.3 . . ?
C16 C15 H15B 109.3 . . ?
H15A C15 H15B 107.9 . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.1(5) . . ?
C21 C20 H20 119.9 . . ?
O3 C23 H23A 109.5 . . ?
O3 C23 H23B 109.5 . . ?
O3 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C6 C5 H5 119.9 . . ?
C4 C5 C6 120.2(6) . . ?
C4 C5 H5 119.9 . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C2 C3 C4 119.1(6) . . ?
C6 C1 H1A 118.9 . . ?
C6 C1 C2 122.3(6) . . ?
C2 C1 H1A 118.9 . . ?
C5 C4 H4A 119.3 . . ?
C3 C4 C5 121.4(7) . . ?
C3 C4 H4A 119.3 . . ?
C3 C2 C1 119.9(7) . . ?
C3 C2 H2 120.1 . . ?
C1 C2 H2 120.1 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.7(6) . . ?
C8 C9 H9 119.7 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122.3(6) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 C11 121.1(6) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
C7 C8 C9 122.6(6) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C13 C10 C9 151.1(7) . . . . ?
O1 C13 C10 C11 -27.7(10) . . . . ?
O3 C22 C14 N1 155.4(5) . . . . ?
O3 C22 C14 C15 -82.3(6) . . . . ?
O4 C19 C18 C17 -179.3(5) . . . . ?
O4 C19 C20 C21 179.7(5) . . . . ?
O2 C22 C14 N1 -26.5(8) . . . . ?
O2 C22 C14 C15 95.7(7) . . . . ?
N1 C13 C10 C9 -29.9(10) . . . . ?
N1 C13 C10 C11 151.4(7) . . . . ?
N1 C14 C15 C16 -62.8(6) . . . . ?
C22 C14 C15 C16 174.9(5) . . . . ?
C13 N1 C14 C22 -128.8(5) . . . . ?
C13 N1 C14 C15 110.0(6) . . . . ?
C13 C10 C9 C8 179.9(7) . . . . ?
C13 C10 C11 C12 179.2(7) . . . . ?
C10 C9 C8 C7 1.5(13) . . . . ?
C10 C11 C12 C7 0.4(13) . . . . ?
C14 N1 C13 O1 2.7(8) . . . . ?
C14 N1 C13 C10 -176.4(5) . . . . ?
C16 C17 C18 C19 -0.8(9) . . . . ?
C16 C21 C20 C19 -0.1(9) . . . . ?
C17 C16 C21 C20 0.2(9) . . . . ?
C17 C16 C15 C14 -89.7(6) . . . . ?
C7 C6 C5 C4 -177.4(6) . . . . ?
C7 C6 C1 C2 178.3(7) . . . . ?
C18 C19 C20 C21 -0.4(9) . . . . ?
C6 C7 C12 C11 -179.6(7) . . . . ?
C6 C7 C8 C9 178.7(7) . . . . ?
C6 C5 C4 C3 -1.3(11) . . . . ?
C6 C1 C2 C3 -0.6(12) . . . . ?
C21 C16 C17 C18 0.2(8) . . . . ?
C21 C16 C15 C14 85.7(6) . . . . ?
C15 C16 C17 C18 175.7(5) . . . . ?
C15 C16 C21 C20 -175.3(5) . . . . ?
C20 C19 C18 C17 0.9(9) . . . . ?
C23 O3 C22 O2 -1.3(8) . . . . ?
C23 O3 C22 C14 176.8(5) . . . . ?
C5 C6 C1 C2 -0.7(10) . . . . ?
C1 C6 C5 C4 1.6(10) . . . . ?
C4 C3 C2 C1 1.0(11) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C9 C10 C11 C12 0.4(13) . . . . ?
C11 C10 C9 C8 -1.3(12) . . . . ?
C12 C7 C6 C5 176.2(7) . . . . ?
C12 C7 C6 C1 -2.7(11) . . . . ?
C12 C7 C8 C9 -0.6(12) . . . . ?
C8 C7 C6 C5 -3.1(11) . . . . ?
C8 C7 C6 C1 178.0(7) . . . . ?
C8 C7 C12 C11 -0.2(12) . . . . ?

_olex2_date_sample_data_collection 2018-05-28
_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 2.725
_oxdiff_exptl_absorpt_empirical_full_min 0.754
