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

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

data_mo_1906242046_0m
_database_code_depnum_ccdc_archive 'CCDC 1950634'
loop_
_audit_author_name
_audit_author_address
'ZhanYu Zhou'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2019-06-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C15 H11 N O2'
_chemical_formula_sum            'C15 H11 N O2'
_chemical_formula_weight         237.25
_chemical_absolute_configuration rmad
_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'
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      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                   4.1619(7)
_cell_length_b                   13.023(2)
_cell_length_c                   21.315(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1155.2(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1569
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.517
_cell_measurement_theta_min      2.470
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6620
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2008/1 (Bruker,2008) was used for absorption correction. wR2(int) was 0.0481 before and 0.0419 after correction. The Ratio of minimum to maximum transmission is 0.8879. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            9596
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.659
_diffrn_reflns_theta_min         1.833
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.667
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                1597
_reflns_number_total             2697
_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 v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_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         0.088
_refine_diff_density_min         -0.136
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 
;
 Flack x determined using 486 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.7(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.835
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     171
_refine_ls_number_reflns         2697
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0866
_refine_ls_R_factor_gt           0.0393
_refine_ls_restrained_S_all      0.835
_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)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1050
_refine_ls_wR_factor_ref         0.1413
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.5441(6) 0.47400(16) 0.66086(9) 0.0604(6) Uani 1 1 d . . . . .
O2 O 0.3827(8) 0.16761(18) 0.65217(11) 0.0867(9) Uani 1 1 d . . . . .
N1 N 0.7072(9) 0.2526(2) 0.55691(13) 0.0669(8) Uani 1 1 d . . . . .
H1A H 0.715(11) 0.188(4) 0.5729(17) 0.093(13) Uiso 1 1 d . . . . .
H1B H 0.911(14) 0.273(4) 0.5372(19) 0.114(16) Uiso 1 1 d . . . . .
C1 C 0.3776(8) 0.4276(3) 0.70801(13) 0.0580(8) Uani 1 1 d . . . . .
C2 C 0.2762(10) 0.4906(3) 0.75699(16) 0.0718(9) Uani 1 1 d . . . . .
H2 H 0.325096 0.560299 0.757030 0.086 Uiso 1 1 calc R . . . .
C3 C 0.1037(10) 0.4482(4) 0.80493(16) 0.0834(12) Uani 1 1 d . . . . .
H3 H 0.033333 0.489663 0.837673 0.100 Uiso 1 1 calc R . . . .
C4 C 0.0318(10) 0.3442(4) 0.80555(18) 0.0861(12) Uani 1 1 d . . . . .
H4 H -0.086166 0.316398 0.838496 0.103 Uiso 1 1 calc R . . . .
C5 C 0.1351(10) 0.2823(3) 0.75742(16) 0.0752(10) Uani 1 1 d . . . . .
H5 H 0.089172 0.212454 0.758228 0.090 Uiso 1 1 calc R . . . .
C6 C 0.3090(8) 0.3236(2) 0.70713(13) 0.0589(8) Uani 1 1 d . . . . .
C7 C 0.4248(9) 0.2612(2) 0.65530(14) 0.0602(8) Uani 1 1 d . . . . .
C8 C 0.6022(8) 0.3150(2) 0.60665(13) 0.0540(8) Uani 1 1 d . . . . .
C9 C 0.6487(8) 0.4182(2) 0.60970(13) 0.0525(7) Uani 1 1 d . . . . .
C10 C 0.8083(7) 0.4853(2) 0.56416(14) 0.0526(7) Uani 1 1 d . . . . .
C11 C 0.8102(8) 0.4633(2) 0.49993(15) 0.0591(8) Uani 1 1 d . . . . .
H11 H 0.710693 0.403905 0.485465 0.071 Uiso 1 1 calc R . . . .
C12 C 0.9577(9) 0.5284(3) 0.45771(16) 0.0663(9) Uani 1 1 d . . . . .
H12 H 0.956949 0.512459 0.415179 0.080 Uiso 1 1 calc R . . . .
C13 C 1.1045(9) 0.6159(3) 0.47805(18) 0.0717(10) Uani 1 1 d . . . . .
H13 H 1.203903 0.659491 0.449488 0.086 Uiso 1 1 calc R . . . .
C14 C 1.1049(9) 0.6394(3) 0.54115(18) 0.0727(10) Uani 1 1 d . . . . .
H14 H 1.206161 0.698936 0.554951 0.087 Uiso 1 1 calc R . . . .
C15 C 0.9572(8) 0.5758(2) 0.58393(16) 0.0620(8) Uani 1 1 d . . . . .
H15 H 0.956668 0.593229 0.626245 0.074 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 C1 1.362(4) . ?
O1 C9 1.381(4) . ?
O2 C7 1.233(4) . ?
N1 H1A 0.90(4) . ?
N1 H1B 0.98(5) . ?
N1 C8 1.406(4) . ?
C1 C2 1.393(5) . ?
C1 C6 1.384(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.366(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.387(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.373(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.401(5) . ?
C6 C7 1.454(4) . ?
C7 C8 1.453(4) . ?
C8 C9 1.358(4) . ?
C9 C10 1.466(4) . ?
C10 C11 1.399(4) . ?
C10 C15 1.397(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C13 1.364(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.380(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.376(5) . ?
C15 H15 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
C1 O1 C9 120.6(2) . . ?
H1A N1 H1B 112(4) . . ?
C8 N1 H1A 105(2) . . ?
C8 N1 H1B 116(3) . . ?
O1 C1 C2 116.5(3) . . ?
O1 C1 C6 121.9(3) . . ?
C6 C1 C2 121.6(3) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 C1 118.8(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 119.5 . . ?
C2 C3 C4 121.1(4) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.1 . . ?
C5 C4 C3 119.9(4) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 119.7 . . ?
C4 C5 C6 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 118.1(3) . . ?
C1 C6 C7 119.3(3) . . ?
C5 C6 C7 122.6(3) . . ?
O2 C7 C6 123.1(3) . . ?
O2 C7 C8 120.7(3) . . ?
C8 C7 C6 116.2(3) . . ?
N1 C8 C7 114.6(3) . . ?
C9 C8 N1 124.3(3) . . ?
C9 C8 C7 121.0(3) . . ?
O1 C9 C10 110.6(2) . . ?
C8 C9 O1 120.9(3) . . ?
C8 C9 C10 128.5(3) . . ?
C11 C10 C9 121.9(3) . . ?
C15 C10 C9 120.3(3) . . ?
C15 C10 C11 117.8(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 C10 121.0(3) . . ?
C12 C11 H11 119.5 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C12 C13 C14 119.8(3) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.6 . . ?
C15 C14 C13 120.8(3) . . ?
C15 C14 H14 119.6 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.4(3) . . ?
C14 C15 H15 119.8 . . ?

_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_1903051693_0m
_database_code_depnum_ccdc_archive 'CCDC 1950633'
loop_
_audit_author_name
_audit_author_address
'ZhanYu Zhou'
;chaowang road, hangzhou, zhejiang
China
;
_audit_update_record             
;
2019-08-31 deposited with the CCDC.	2021-05-26 downloaded from the CCDC.
;
_audit_creation_date             2019-03-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H32 O8'
_chemical_formula_sum            'C30 H32 O8'
_chemical_formula_weight         520.55
_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 0.0148 0.0070 '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 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.5108(2)
_cell_length_b                   9.9970(2)
_cell_length_c                   14.6139(3)
_cell_angle_alpha                87.7580(10)
_cell_angle_beta                 89.5710(10)
_cell_angle_gamma                80.9690(10)
_cell_volume                     1371.21(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7222
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      55.00
_cell_measurement_theta_min      3.90
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.931
_exptl_absorpt_coefficient_mu    0.482
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.6416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0899 before and 0.0520 after correction. The Ratio of minimum to maximum transmission is 0.8546. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.261
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0438
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13446
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.974
_diffrn_reflns_theta_min         3.898
_diffrn_ambient_temperature      170.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4336
_reflns_number_total             5192
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.264
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0450
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0427P)²+0.5131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1034
_refine_ls_wR_factor_ref         0.1119
_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:
 C24(H24)
2.b Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C22(H22A,H22B), C26(H26A,H26B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C13(H13), C14(H14), C15(H15),
 C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C23(H23A,H23B,H23C), C27(H27A,H27B,H27C), C30(H30A,H30B,
 H30C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.39867(12) 0.84631(13) 0.39737(8) 0.0344(3) Uani 1 1 d . . . . .
O2 O 0.62713(12) 0.80036(11) 0.44276(7) 0.0252(3) Uani 1 1 d . . . . .
O3 O 0.82752(13) 0.88119(12) 0.24985(8) 0.0324(3) Uani 1 1 d . . . . .
O4 O 0.67330(12) 1.03116(11) 0.32638(8) 0.0256(3) Uani 1 1 d . . . . .
O5 O 0.57988(12) 0.49179(12) 0.39216(8) 0.0279(3) Uani 1 1 d . . . . .
O6 O 0.79423(11) 0.49393(11) 0.45476(7) 0.0254(3) Uani 1 1 d . . . . .
O7 O 0.88341(12) 0.38408(11) 0.27462(8) 0.0305(3) Uani 1 1 d . . . . .
O8 O 0.92247(11) 0.56757(11) 0.19074(7) 0.0241(3) Uani 1 1 d . . . . .
C1 C 0.58825(16) 0.83384(15) 0.28326(10) 0.0201(3) Uani 1 1 d . . . . .
C2 C 0.63813(16) 0.68791(15) 0.25205(10) 0.0191(3) Uani 1 1 d . . . . .
C3 C 0.57872(17) 0.64420(16) 0.17913(11) 0.0229(3) Uani 1 1 d . . . . .
H3 H 0.509384 0.708750 0.148291 0.027 Uiso 1 1 calc R . . . .
C4 C 0.60619(17) 0.50807(16) 0.13943(11) 0.0242(3) Uani 1 1 d . . . . .
C5 C 0.5638(2) 0.39575(17) 0.18426(12) 0.0315(4) Uani 1 1 d . . . . .
H5 H 0.521821 0.404277 0.243352 0.038 Uiso 1 1 calc R . . . .
C6 C 0.5825(2) 0.27118(18) 0.14328(14) 0.0383(5) Uani 1 1 d . . . . .
H6 H 0.553257 0.194944 0.174389 0.046 Uiso 1 1 calc R . . . .
C7 C 0.6436(2) 0.25788(18) 0.05732(14) 0.0368(5) Uani 1 1 d . . . . .
H7 H 0.657495 0.172347 0.029681 0.044 Uiso 1 1 calc R . . . .
C8 C 0.68426(19) 0.36924(19) 0.01173(13) 0.0348(4) Uani 1 1 d . . . . .
H8 H 0.725569 0.360452 -0.047550 0.042 Uiso 1 1 calc R . . . .
C9 C 0.66499(18) 0.49336(18) 0.05215(12) 0.0298(4) Uani 1 1 d . . . . .
H9 H 0.692209 0.569718 0.020004 0.036 Uiso 1 1 calc R . . . .
C10 C 0.47926(18) 0.91010(16) 0.22231(11) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.38913(18) 0.97334(16) 0.17463(12) 0.0263(4) Uani 1 1 d . . . . .
C12 C 0.27455(18) 1.04319(16) 0.11862(11) 0.0247(4) Uani 1 1 d . . . . .
C13 C 0.30066(19) 1.10372(16) 0.03391(12) 0.0285(4) Uani 1 1 d . . . . .
H13 H 0.395865 1.102441 0.013395 0.034 Uiso 1 1 calc R . . . .
C14 C 0.1887(2) 1.16565(18) -0.02046(12) 0.0332(4) Uani 1 1 d . . . . .
H14 H 0.206909 1.206116 -0.078361 0.040 Uiso 1 1 calc R . . . .
C15 C 0.0507(2) 1.16835(19) 0.00975(13) 0.0367(4) Uani 1 1 d . . . . .
H15 H -0.026157 1.210299 -0.027728 0.044 Uiso 1 1 calc R . . . .
C16 C 0.0233(2) 1.1105(2) 0.09414(14) 0.0419(5) Uani 1 1 d . . . . .
H16 H -0.072105 1.113887 0.114694 0.050 Uiso 1 1 calc R . . . .
C17 C 0.13432(19) 1.04784(19) 0.14868(13) 0.0349(4) Uani 1 1 d . . . . .
H17 H 0.115196 1.007937 0.206590 0.042 Uiso 1 1 calc R . . . .
C18 C 0.52353(17) 0.82878(15) 0.38074(11) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.5816(2) 0.79253(19) 0.53845(11) 0.0329(4) Uani 1 1 d . . . . .
H19A H 0.541249 0.708226 0.551063 0.040 Uiso 1 1 calc R . . . .
H19B H 0.507732 0.870825 0.551559 0.040 Uiso 1 1 calc R . . . .
C20 C 0.7096(2) 0.7937(2) 0.59680(13) 0.0456(5) Uani 1 1 d . . . . .
H20A H 0.782643 0.716837 0.582409 0.068 Uiso 1 1 calc GR . . . .
H20B H 0.682969 0.786644 0.661513 0.068 Uiso 1 1 calc GR . . . .
H20C H 0.747280 0.878540 0.584781 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.71333(17) 0.91560(15) 0.28441(10) 0.0219(3) Uani 1 1 d . . . . .
C22 C 0.77940(19) 1.12174(17) 0.33264(12) 0.0300(4) Uani 1 1 d . . . . .
H22A H 0.730742 1.214946 0.343051 0.036 Uiso 1 1 calc R . . . .
H22B H 0.832360 1.123325 0.274132 0.036 Uiso 1 1 calc R . . . .
C23 C 0.8819(2) 1.0761(2) 0.40936(15) 0.0454(5) Uani 1 1 d . . . . .
H23A H 0.936404 0.987346 0.396279 0.068 Uiso 1 1 calc GR . . . .
H23B H 0.829041 1.069284 0.466722 0.068 Uiso 1 1 calc GR . . . .
H23C H 0.947242 1.142004 0.415162 0.068 Uiso 1 1 calc GR . . . .
C24 C 0.75391(16) 0.60360(15) 0.31025(10) 0.0192(3) Uani 1 1 d . . . . .
H24 H 0.810361 0.668238 0.337763 0.023 Uiso 1 1 calc R . . . .
C25 C 0.69635(16) 0.52400(15) 0.38945(10) 0.0203(3) Uani 1 1 d . . . . .
C26 C 0.75895(18) 0.40497(18) 0.53010(11) 0.0286(4) Uani 1 1 d . . . . .
H26A H 0.727714 0.323134 0.506166 0.034 Uiso 1 1 calc R . . . .
H26B H 0.681131 0.452588 0.567697 0.034 Uiso 1 1 calc R . . . .
C27 C 0.8913(2) 0.3664(2) 0.58645(13) 0.0384(5) Uani 1 1 d . . . . .
H27A H 0.967158 0.318856 0.548534 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.871850 0.306780 0.638294 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.921329 0.448293 0.609339 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.85841(16) 0.50353(15) 0.25669(10) 0.0202(3) Uani 1 1 d . . . . .
C29 C 1.02488(19) 0.48078(19) 0.13562(12) 0.0316(4) Uani 1 1 d . . . . .
H29A H 1.039945 0.528840 0.076702 0.038 Uiso 1 1 calc R . . . .
H29B H 0.985833 0.397582 0.122028 0.038 Uiso 1 1 calc R . . . .
C30 C 1.1648(2) 0.4424(3) 0.18382(14) 0.0492(6) Uani 1 1 d . . . . .
H30A H 1.233371 0.391004 0.142902 0.074 Uiso 1 1 calc GR . . . .
H30B H 1.151917 0.386509 0.238926 0.074 Uiso 1 1 calc GR . . . .
H30C H 1.200484 0.524624 0.201168 0.074 Uiso 1 1 calc GR . . . .


_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 C18 1.1974(19) . ?
O2 C18 1.3335(19) . ?
O2 C19 1.4635(19) . ?
O3 C21 1.2004(19) . ?
O4 C21 1.3302(19) . ?
O4 C22 1.4634(19) . ?
O5 C25 1.2010(19) . ?
O6 C25 1.3308(19) . ?
O6 C26 1.4586(19) . ?
O7 C28 1.1994(18) . ?
O8 C28 1.3324(18) . ?
O8 C29 1.4587(19) . ?
C1 C2 1.547(2) . ?
C1 C10 1.470(2) . ?
C1 C18 1.550(2) . ?
C1 C21 1.546(2) . ?
C2 C3 1.330(2) . ?
C2 C24 1.521(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.485(2) . ?
C4 C5 1.390(2) . ?
C4 C9 1.393(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(2) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.381(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.193(2) . ?
C11 C12 1.440(2) . ?
C12 C13 1.394(2) . ?
C12 C17 1.396(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.382(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(3) . ?
C17 H17 0.9500 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.494(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.501(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24 1.0000 . ?
C24 C25 1.526(2) . ?
C24 C28 1.529(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.500(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.499(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C18 O2 C19 116.12(13) . . ?
C21 O4 C22 116.78(13) . . ?
C25 O6 C26 116.00(12) . . ?
C28 O8 C29 115.31(12) . . ?
C2 C1 C18 109.60(12) . . ?
C10 C1 C2 112.38(12) . . ?
C10 C1 C18 107.83(13) . . ?
C10 C1 C21 106.66(12) . . ?
C21 C1 C2 111.25(12) . . ?
C21 C1 C18 108.99(12) . . ?
C3 C2 C1 119.69(14) . . ?
C3 C2 C24 124.75(14) . . ?
C24 C2 C1 115.56(12) . . ?
C2 C3 H3 115.6 . . ?
C2 C3 C4 128.71(15) . . ?
C4 C3 H3 115.6 . . ?
C5 C4 C3 121.43(15) . . ?
C5 C4 C9 118.58(15) . . ?
C9 C4 C3 119.78(15) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.47(17) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 119.9 . . ?
C7 C6 C5 120.14(18) . . ?
C7 C6 H6 119.9 . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.83(17) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.9 . . ?
C9 C8 C7 120.11(18) . . ?
C9 C8 H8 119.9 . . ?
C4 C9 H9 119.6 . . ?
C8 C9 C4 120.86(17) . . ?
C8 C9 H9 119.6 . . ?
C11 C10 C1 178.43(17) . . ?
C10 C11 C12 176.28(18) . . ?
C13 C12 C11 121.33(15) . . ?
C13 C12 C17 119.24(15) . . ?
C17 C12 C11 119.42(15) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.40(17) . . ?
C14 C13 H13 119.8 . . ?
C13 C14 H14 120.1 . . ?
C15 C14 C13 119.71(17) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.53(17) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.19(18) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.93(17) . . ?
C16 C17 H17 120.0 . . ?
O1 C18 O2 125.28(15) . . ?
O1 C18 C1 124.69(15) . . ?
O2 C18 C1 110.02(13) . . ?
O2 C19 H19A 110.2 . . ?
O2 C19 H19B 110.2 . . ?
O2 C19 C20 107.49(15) . . ?
H19A C19 H19B 108.5 . . ?
C20 C19 H19A 110.2 . . ?
C20 C19 H19B 110.2 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O3 C21 O4 125.53(15) . . ?
O3 C21 C1 124.70(14) . . ?
O4 C21 C1 109.73(13) . . ?
O4 C22 H22A 109.4 . . ?
O4 C22 H22B 109.4 . . ?
O4 C22 C23 111.01(14) . . ?
H22A C22 H22B 108.0 . . ?
C23 C22 H22A 109.4 . . ?
C23 C22 H22B 109.4 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C2 C24 H24 107.0 . . ?
C2 C24 C25 113.59(12) . . ?
C2 C24 C28 114.37(12) . . ?
C25 C24 H24 107.0 . . ?
C25 C24 C28 107.49(12) . . ?
C28 C24 H24 107.0 . . ?
O5 C25 O6 124.77(14) . . ?
O5 C25 C24 124.92(14) . . ?
O6 C25 C24 110.30(13) . . ?
O6 C26 H26A 110.3 . . ?
O6 C26 H26B 110.3 . . ?
O6 C26 C27 106.88(14) . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 H26A 110.3 . . ?
C27 C26 H26B 110.3 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O7 C28 O8 124.78(14) . . ?
O7 C28 C24 124.12(14) . . ?
O8 C28 C24 111.03(12) . . ?
O8 C29 H29A 109.3 . . ?
O8 C29 H29B 109.3 . . ?
O8 C29 C30 111.65(14) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
