# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2022

####################################################################### 
# 
# 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_sjg-jsm-05-78_mo
_database_code_depnum_ccdc_archive 'CCDC 2097416'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C24 H24 O4)'
_chemical_formula_sum            'C12 H12 O2'
_chemical_formula_weight         188.22
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   14.3203(6)
_cell_length_b                   11.9892(12)
_cell_length_c                   11.4344(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.938(6)
_cell_angle_gamma                90
_cell_volume                     1944.3(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6877
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1000
_cell_measurement_theta_min      1.8550
_shelx_estimated_absorpt_T_max   0.994
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.82593
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.162
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8511
_diffrn_reflns_point_group_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        24.993
_diffrn_reflns_theta_max         24.993
_diffrn_reflns_theta_min         2.224
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.975
_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   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -79.00 -11.50   0.50    8.00    --  -20.00 -72.00-180.00  135
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2973
_reflns_number_total             3342
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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         0.243
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3342
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.040
_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)+(0.0501P)²+0.6461P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0952
_refine_ls_wR_factor_ref         0.0993
_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:
 C00J(H00K), C00P(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00A(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C007(H007), C008(H008), C009(H009), C00B(H00C), C00C(H00D), C00E(H00E),
 C00G(H00I), C00H(H00J), C00M(H00M), C00O(H00P), C00Q(H00R)
2.d Idealised Me refined as rotating group:
 C00F(H00F,H00G,H00H), C00N(H00L,H00N,H00O), C00S(H00S,H00T,H00U)
;
_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
O001 O 0.28128(6) 0.19893(7) 0.44630(8) 0.0174(2) Uani 1 1 d . . . . .
O002 O 0.31391(6) 0.53687(8) 0.56388(8) 0.0206(2) Uani 1 1 d . . . . .
O003 O 0.11760(7) 0.55947(8) 0.20070(8) 0.0220(2) Uani 1 1 d . . . . .
O004 O 0.22507(7) 0.89631(8) 0.41147(8) 0.0239(2) Uani 1 1 d . . . . .
C005 C 0.16809(8) 0.61566(11) 0.29356(11) 0.0162(3) Uani 1 1 d . . . . .
C006 C 0.21788(8) 0.54901(11) 0.38125(11) 0.0159(3) Uani 1 1 d . . . . .
C007 C 0.54889(9) 0.10277(11) 0.38499(13) 0.0230(3) Uani 1 1 d . . . . .
H007 H 0.589186 0.064466 0.444792 0.028 Uiso 1 1 calc R . . . .
C008 C 0.16093(9) 0.18373(11) 0.56531(11) 0.0179(3) Uani 1 1 d . . . . .
H008 H 0.181666 0.109648 0.583281 0.021 Uiso 1 1 calc R . . . .
C009 C 0.08585(9) 0.22770(12) 0.61539(11) 0.0205(3) Uani 1 1 d . . . . .
H009 H 0.054901 0.183403 0.667238 0.025 Uiso 1 1 calc R . . . .
C00A C 0.31762(9) 0.37524(11) 0.35669(12) 0.0184(3) Uani 1 1 d . . . . .
H00A H 0.341873 0.408387 0.287514 0.022 Uiso 1 1 calc R . . . .
H00B H 0.362108 0.393714 0.428232 0.022 Uiso 1 1 calc R . . . .
C00B C 0.16867(9) 0.73198(11) 0.29883(11) 0.0176(3) Uani 1 1 d . . . . .
H00C H 0.135120 0.775106 0.237108 0.021 Uiso 1 1 calc R . . . .
C00C C 0.26847(9) 0.72025(11) 0.48725(11) 0.0189(3) Uani 1 1 d . . . . .
H00D H 0.302185 0.756076 0.554259 0.023 Uiso 1 1 calc R . . . .
C00D C 0.21938(9) 0.78299(11) 0.39630(12) 0.0183(3) Uani 1 1 d . . . . .
C00E C 0.05617(9) 0.33571(12) 0.58988(12) 0.0228(3) Uani 1 1 d . . . . .
H00E H 0.005480 0.366320 0.624924 0.027 Uiso 1 1 calc R . . . .
C00F C 0.37498(10) 0.58917(12) 0.65820(12) 0.0234(3) Uani 1 1 d . . . . .
H00F H 0.423038 0.632901 0.625415 0.035 Uiso 1 1 calc GR . . . .
H00G H 0.405683 0.531826 0.711256 0.035 Uiso 1 1 calc GR . . . .
H00H H 0.337895 0.638499 0.702341 0.035 Uiso 1 1 calc GR . . . .
C00G C 0.57720(9) 0.11958(11) 0.27519(13) 0.0247(3) Uani 1 1 d . . . . .
H00I H 0.637237 0.094002 0.260334 0.030 Uiso 1 1 calc R . . . .
C00H C 0.46163(9) 0.14180(11) 0.40806(12) 0.0193(3) Uani 1 1 d . . . . .
H00J H 0.442671 0.130248 0.483538 0.023 Uiso 1 1 calc R . . . .
C00I C 0.26757(9) 0.60479(11) 0.47882(11) 0.0168(3) Uani 1 1 d . . . . .
C00J C 0.31002(9) 0.24903(10) 0.34226(11) 0.0163(3) Uani 1 1 d . . . . .
H00K H 0.261297 0.232047 0.273185 0.020 Uiso 1 1 calc R . . . .
C00K C 0.40224(9) 0.19763(10) 0.32074(11) 0.0168(3) Uani 1 1 d . . . . .
C00L C 0.20566(8) 0.24869(11) 0.48868(11) 0.0158(3) Uani 1 1 d . . . . .
C00M C 0.43076(9) 0.21213(11) 0.20953(12) 0.0203(3) Uani 1 1 d . . . . .
H00M H 0.390048 0.248659 0.148770 0.024 Uiso 1 1 calc R . . . .
C00N C 0.06350(10) 0.62387(12) 0.11043(12) 0.0238(3) Uani 1 1 d . . . . .
H00L H 0.032481 0.573930 0.049173 0.036 Uiso 1 1 calc GR . . . .
H00N H 0.105210 0.675140 0.075479 0.036 Uiso 1 1 calc GR . . . .
H00O H 0.015683 0.666699 0.144719 0.036 Uiso 1 1 calc GR . . . .
C00O C 0.51792(10) 0.17367(12) 0.18715(13) 0.0245(3) Uani 1 1 d . . . . .
H00P H 0.536926 0.184410 0.111565 0.029 Uiso 1 1 calc R . . . .
C00P C 0.21979(9) 0.42310(11) 0.36760(11) 0.0163(3) Uani 1 1 d . . . . .
H00Q H 0.180108 0.406772 0.290496 0.020 Uiso 1 1 calc R . . . .
C00Q C 0.10104(9) 0.39925(11) 0.51253(12) 0.0209(3) Uani 1 1 d . . . . .
H00R H 0.080179 0.473410 0.495256 0.025 Uiso 1 1 calc R . . . .
C00R C 0.17567(8) 0.35738(11) 0.45967(11) 0.0161(3) Uani 1 1 d . . . . .
C00S C 0.17217(10) 0.96445(12) 0.32324(13) 0.0247(3) Uani 1 1 d . . . . .
H00S H 0.193917 0.951195 0.246845 0.037 Uiso 1 1 calc GR . . . .
H00T H 0.181269 1.043199 0.344838 0.037 Uiso 1 1 calc GR . . . .
H00U H 0.105104 0.945632 0.317616 0.037 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
O001 C00J 1.4424(15) . ?
O001 C00L 1.3814(15) . ?
O002 C00F 1.4355(16) . ?
O002 C00I 1.3678(15) . ?
O003 C005 1.3755(15) . ?
O003 C00N 1.4286(16) . ?
O004 C00D 1.3706(16) . ?
O004 C00S 1.4311(16) . ?
C005 C006 1.3981(18) . ?
C005 C00B 1.3958(19) . ?
C006 C00I 1.4068(18) . ?
C006 C00P 1.5183(18) . ?
C007 H007 0.9500 . ?
C007 C00G 1.386(2) . ?
C007 C00H 1.3932(19) . ?
C008 H008 0.9500 . ?
C008 C009 1.3899(18) . ?
C008 C00L 1.3926(18) . ?
C009 H009 0.9500 . ?
C009 C00E 1.381(2) . ?
C00A H00A 0.9900 . ?
C00A H00B 0.9900 . ?
C00A C00J 1.5244(18) . ?
C00A C00P 1.5349(17) . ?
C00B H00C 0.9500 . ?
C00B C00D 1.3857(18) . ?
C00C H00D 0.9500 . ?
C00C C00D 1.3927(19) . ?
C00C C00I 1.3876(19) . ?
C00E H00E 0.9500 . ?
C00E C00Q 1.3902(19) . ?
C00F H00F 0.9800 . ?
C00F H00G 0.9800 . ?
C00F H00H 0.9800 . ?
C00G H00I 0.9500 . ?
C00G C00O 1.385(2) . ?
C00H H00J 0.9500 . ?
C00H C00K 1.3906(18) . ?
C00J H00K 1.0000 . ?
C00J C00K 1.5079(17) . ?
C00K C00M 1.3991(19) . ?
C00L C00R 1.3976(19) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.3872(19) . ?
C00N H00L 0.9800 . ?
C00N H00N 0.9800 . ?
C00N H00O 0.9800 . ?
C00O H00P 0.9500 . ?
C00P H00Q 1.0000 . ?
C00P C00R 1.5205(17) . ?
C00Q H00R 0.9500 . ?
C00Q C00R 1.3921(18) . ?
C00S H00S 0.9800 . ?
C00S H00T 0.9800 . ?
C00S H00U 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
C00L O001 C00J 115.87(9) . . ?
C00I O002 C00F 117.36(10) . . ?
C005 O003 C00N 117.90(10) . . ?
C00D O004 C00S 117.40(10) . . ?
O003 C005 C006 115.80(11) . . ?
O003 C005 C00B 121.47(11) . . ?
C00B C005 C006 122.73(12) . . ?
C005 C006 C00I 116.69(12) . . ?
C005 C006 C00P 120.61(11) . . ?
C00I C006 C00P 122.67(11) . . ?
C00G C007 H007 119.8 . . ?
C00G C007 C00H 120.31(13) . . ?
C00H C007 H007 119.8 . . ?
C009 C008 H008 120.1 . . ?
C009 C008 C00L 119.76(12) . . ?
C00L C008 H008 120.1 . . ?
C008 C009 H009 120.0 . . ?
C00E C009 C008 120.10(12) . . ?
C00E C009 H009 120.0 . . ?
H00A C00A H00B 108.3 . . ?
C00J C00A H00A 109.9 . . ?
C00J C00A H00B 109.9 . . ?
C00J C00A C00P 109.12(10) . . ?
C00P C00A H00A 109.9 . . ?
C00P C00A H00B 109.9 . . ?
C005 C00B H00C 120.8 . . ?
C00D C00B C005 118.36(12) . . ?
C00D C00B H00C 120.8 . . ?
C00D C00C H00D 120.4 . . ?
C00I C00C H00D 120.4 . . ?
C00I C00C C00D 119.22(12) . . ?
O004 C00D C00B 123.69(12) . . ?
O004 C00D C00C 115.21(12) . . ?
C00B C00D C00C 121.11(12) . . ?
C009 C00E H00E 120.3 . . ?
C009 C00E C00Q 119.49(12) . . ?
C00Q C00E H00E 120.3 . . ?
O002 C00F H00F 109.5 . . ?
O002 C00F H00G 109.5 . . ?
O002 C00F H00H 109.5 . . ?
H00F C00F H00G 109.5 . . ?
H00F C00F H00H 109.5 . . ?
H00G C00F H00H 109.5 . . ?
C007 C00G H00I 120.0 . . ?
C00O C00G C007 119.99(12) . . ?
C00O C00G H00I 120.0 . . ?
C007 C00H H00J 120.0 . . ?
C00K C00H C007 120.09(12) . . ?
C00K C00H H00J 120.0 . . ?
O002 C00I C006 115.06(11) . . ?
O002 C00I C00C 123.06(12) . . ?
C00C C00I C006 121.88(12) . . ?
O001 C00J C00A 110.39(10) . . ?
O001 C00J H00K 108.6 . . ?
O001 C00J C00K 108.70(10) . . ?
C00A C00J H00K 108.6 . . ?
C00K C00J C00A 111.85(10) . . ?
C00K C00J H00K 108.6 . . ?
C00H C00K C00J 122.82(11) . . ?
C00H C00K C00M 119.08(12) . . ?
C00M C00K C00J 118.02(12) . . ?
O001 C00L C008 115.48(11) . . ?
O001 C00L C00R 123.33(11) . . ?
C008 C00L C00R 121.18(11) . . ?
C00K C00M H00M 119.7 . . ?
C00O C00M C00K 120.63(13) . . ?
C00O C00M H00M 119.7 . . ?
O003 C00N H00L 109.5 . . ?
O003 C00N H00N 109.5 . . ?
O003 C00N H00O 109.5 . . ?
H00L C00N H00N 109.5 . . ?
H00L C00N H00O 109.5 . . ?
H00N C00N H00O 109.5 . . ?
C00G C00O C00M 119.88(13) . . ?
C00G C00O H00P 120.1 . . ?
C00M C00O H00P 120.1 . . ?
C006 C00P C00A 114.18(10) . . ?
C006 C00P H00Q 105.6 . . ?
C006 C00P C00R 115.40(10) . . ?
C00A C00P H00Q 105.6 . . ?
C00R C00P C00A 109.50(10) . . ?
C00R C00P H00Q 105.6 . . ?
C00E C00Q H00R 119.0 . . ?
C00E C00Q C00R 121.91(13) . . ?
C00R C00Q H00R 119.0 . . ?
C00L C00R C00P 120.27(11) . . ?
C00Q C00R C00L 117.54(12) . . ?
C00Q C00R C00P 122.08(12) . . ?
O004 C00S H00S 109.5 . . ?
O004 C00S H00T 109.5 . . ?
O004 C00S H00U 109.5 . . ?
H00S C00S H00T 109.5 . . ?
H00S C00S H00U 109.5 . . ?
H00T C00S H00U 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 C00J C00K C00H -19.48(16) . . . . ?
O001 C00J C00K C00M 163.82(11) . . . . ?
O001 C00L C00R C00P 6.57(18) . . . . ?
O001 C00L C00R C00Q -177.25(11) . . . . ?
O003 C005 C006 C00I -178.05(10) . . . . ?
O003 C005 C006 C00P 3.97(16) . . . . ?
O003 C005 C00B C00D 178.56(11) . . . . ?
C005 C006 C00I O002 178.78(10) . . . . ?
C005 C006 C00I C00C -0.91(18) . . . . ?
C005 C006 C00P C00A 114.66(13) . . . . ?
C005 C006 C00P C00R -117.15(12) . . . . ?
C005 C00B C00D O004 -179.88(11) . . . . ?
C005 C00B C00D C00C -0.19(18) . . . . ?
C006 C005 C00B C00D -1.25(18) . . . . ?
C006 C00P C00R C00L -153.10(11) . . . . ?
C006 C00P C00R C00Q 30.89(17) . . . . ?
C007 C00G C00O C00M 0.8(2) . . . . ?
C007 C00H C00K C00J -175.59(12) . . . . ?
C007 C00H C00K C00M 1.08(19) . . . . ?
C008 C009 C00E C00Q 0.9(2) . . . . ?
C008 C00L C00R C00P -174.57(11) . . . . ?
C008 C00L C00R C00Q 1.61(18) . . . . ?
C009 C008 C00L O001 178.09(11) . . . . ?
C009 C008 C00L C00R -0.85(19) . . . . ?
C009 C00E C00Q C00R -0.1(2) . . . . ?
C00A C00J C00K C00H 102.66(14) . . . . ?
C00A C00J C00K C00M -74.04(15) . . . . ?
C00A C00P C00R C00L -22.62(16) . . . . ?
C00A C00P C00R C00Q 161.37(12) . . . . ?
C00B C005 C006 C00I 1.77(17) . . . . ?
C00B C005 C006 C00P -176.21(11) . . . . ?
C00D C00C C00I O002 179.91(11) . . . . ?
C00D C00C C00I C006 -0.43(19) . . . . ?
C00E C00Q C00R C00L -1.1(2) . . . . ?
C00E C00Q C00R C00P 174.99(12) . . . . ?
C00F O002 C00I C006 172.58(11) . . . . ?
C00F O002 C00I C00C -7.74(17) . . . . ?
C00G C007 C00H C00K 0.2(2) . . . . ?
C00H C007 C00G C00O -1.1(2) . . . . ?
C00H C00K C00M C00O -1.44(19) . . . . ?
C00I C006 C00P C00A -63.18(15) . . . . ?
C00I C006 C00P C00R 65.00(15) . . . . ?
C00I C00C C00D O004 -179.28(11) . . . . ?
C00I C00C C00D C00B 1.01(19) . . . . ?
C00J O001 C00L C008 161.99(10) . . . . ?
C00J O001 C00L C00R -19.09(17) . . . . ?
C00J C00A C00P C006 -179.42(10) . . . . ?
C00J C00A C00P C00R 49.45(13) . . . . ?
C00J C00K C00M C00O 175.39(12) . . . . ?
C00K C00M C00O C00G 0.5(2) . . . . ?
C00L O001 C00J C00A 47.40(14) . . . . ?
C00L O001 C00J C00K 170.42(10) . . . . ?
C00L C008 C009 C00E -0.5(2) . . . . ?
C00N O003 C005 C006 178.34(11) . . . . ?
C00N O003 C005 C00B -1.48(17) . . . . ?
C00P C006 C00I O002 -3.29(17) . . . . ?
C00P C006 C00I C00C 177.02(11) . . . . ?
C00P C00A C00J O001 -63.65(13) . . . . ?
C00P C00A C00J C00K 175.18(10) . . . . ?
C00S O004 C00D C00B 2.63(18) . . . . ?
C00S O004 C00D C00C -177.07(11) . . . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_sjg-jsm-06-43_mo
_database_code_depnum_ccdc_archive 'CCDC 2097418'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H30 O5'
_chemical_formula_sum            'C31 H30 O5'
_chemical_formula_weight         482.55
_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 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   8.0204(4)
_cell_length_b                   9.7166(5)
_cell_length_c                   16.0604(8)
_cell_angle_alpha                83.198(4)
_cell_angle_beta                 89.949(4)
_cell_angle_gamma                82.176(4)
_cell_volume                     1231.08(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5186
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8190
_cell_measurement_theta_min      2.1210
_shelx_estimated_absorpt_T_max   0.993
_shelx_estimated_absorpt_T_min   0.986
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0477
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6970
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        24.500
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         2.564
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00  36.00  360
  2  ω    -90.00  19.00   0.50    8.00    --  -20.00 -72.00  36.00  218
  3  ω    -76.50 -57.00   0.50    8.00    --  -20.00 -72.00-108.00   39
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3309
_reflns_number_total             3939
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.450
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     328
_refine_ls_number_reflns         3939
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0617
_refine_ls_R_factor_gt           0.0485
_refine_ls_restrained_S_all      1.034
_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)+(0.0567P)²+0.5396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1277
_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:
 C14(H14), C16(H16)
2.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C7(H7A,H7B)
2.c Aromatic/amide H refined with riding coordinates:
 C27(H27), C25(H25), C21(H21), C10(H10), C22(H22), C9(H9), C13(H13), C19(H19),
 C12(H12), C5(H5), C20(H20), C4(H4), C2(H2), C3(H3), C1(H1)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C)
;
_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
O3 O 0.80363(18) 0.36087(15) 0.19913(9) 0.0363(4) Uani 1 1 d . . . . .
O2 O 0.62602(17) -0.00238(14) 0.30508(8) 0.0313(4) Uani 1 1 d . . . . .
O5 O 0.78967(18) 0.62690(14) -0.07610(9) 0.0335(4) Uani 1 1 d . . . . .
O4 O 0.55856(18) 0.20182(14) -0.03010(9) 0.0359(4) Uani 1 1 d . . . . .
O1 O 0.00712(18) 0.23030(16) 0.51683(9) 0.0392(4) Uani 1 1 d . . . . .
C24 C 0.7604(2) 0.3855(2) 0.11574(12) 0.0276(5) Uani 1 1 d . . . . .
C26 C 0.7580(2) 0.51700(19) -0.01965(12) 0.0253(4) Uani 1 1 d . . . . .
C27 C 0.6799(2) 0.41704(19) -0.05357(12) 0.0275(5) Uani 1 1 d . . . . .
H27 H 0.655414 0.425960 -0.111982 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8009(2) 0.50269(19) 0.06439(12) 0.0267(5) Uani 1 1 d . . . . .
H25 H 0.856642 0.570627 0.086856 0.032 Uiso 1 1 calc R . . . .
C18 C 0.7538(2) -0.02901(19) 0.24899(12) 0.0258(4) Uani 1 1 d . . . . .
C00B C 0.6383(2) 0.30445(19) -0.00090(13) 0.0266(5) Uani 1 1 d . . . . .
C21 C 1.0126(3) -0.1043(2) 0.14252(13) 0.0307(5) Uani 1 1 d . . . . .
H21 H 1.099101 -0.131493 0.104947 0.037 Uiso 1 1 calc R . . . .
C23 C 0.6739(2) 0.28637(19) 0.08525(12) 0.0264(4) Uani 1 1 d . . . . .
C11 C 0.3494(3) 0.10504(19) 0.33707(12) 0.0291(5) Uani 1 1 d . . . . .
C10 C 0.3996(3) 0.1368(2) 0.41424(14) 0.0377(5) Uani 1 1 d . . . . .
H10 H 0.516169 0.131822 0.426825 0.045 Uiso 1 1 calc R . . . .
C30 C 0.8489(3) 0.7432(2) -0.04427(15) 0.0381(5) Uani 1 1 d . . . . .
H30A H 0.862374 0.815465 -0.090824 0.057 Uiso 1 1 calc GR . . . .
H30B H 0.957496 0.712052 -0.015474 0.057 Uiso 1 1 calc GR . . . .
H30C H 0.767261 0.781618 -0.004721 0.057 Uiso 1 1 calc GR . . . .
C22 C 0.8875(3) 0.00486(19) 0.11751(13) 0.0287(5) Uani 1 1 d . . . . .
H22 H 0.890410 0.052877 0.062561 0.034 Uiso 1 1 calc R . . . .
C9 C 0.2823(3) 0.1756(2) 0.47316(13) 0.0389(5) Uani 1 1 d . . . . .
H9 H 0.318464 0.197083 0.525858 0.047 Uiso 1 1 calc R . . . .
C6 C -0.2583(3) 0.3143(2) 0.57026(13) 0.0323(5) Uani 1 1 d . . . . .
C17 C 0.7572(2) 0.04704(18) 0.17005(12) 0.0253(4) Uani 1 1 d . . . . .
C8 C 0.1127(3) 0.1833(2) 0.45558(13) 0.0302(5) Uani 1 1 d . . . . .
C28 C 0.8998(3) 0.4551(2) 0.23182(14) 0.0427(6) Uani 1 1 d . . . . .
H28A H 1.007098 0.454210 0.202554 0.064 Uiso 1 1 calc GR . . . .
H28B H 0.921230 0.426418 0.291849 0.064 Uiso 1 1 calc GR . . . .
H28C H 0.837298 0.549790 0.223631 0.064 Uiso 1 1 calc GR . . . .
C13 C 0.0606(3) 0.1462(2) 0.38056(14) 0.0359(5) Uani 1 1 d . . . . .
H13 H -0.055751 0.146958 0.369082 0.043 Uiso 1 1 calc R . . . .
C19 C 0.8820(3) -0.1363(2) 0.27612(13) 0.0332(5) Uani 1 1 d . . . . .
H19 H 0.880926 -0.183687 0.331324 0.040 Uiso 1 1 calc R . . . .
C12 C 0.1800(3) 0.1079(2) 0.32208(14) 0.0359(5) Uani 1 1 d . . . . .
H12 H 0.143885 0.082922 0.270272 0.043 Uiso 1 1 calc R . . . .
C5 C -0.3913(3) 0.2592(2) 0.60995(13) 0.0332(5) Uani 1 1 d . . . . .
H5 H -0.421625 0.173640 0.595685 0.040 Uiso 1 1 calc R . . . .
C29 C 0.5118(3) 0.2192(2) -0.11663(13) 0.0369(5) Uani 1 1 d . . . . .
H29A H 0.613283 0.215734 -0.150775 0.055 Uiso 1 1 calc GR . . . .
H29B H 0.441660 0.309767 -0.130627 0.055 Uiso 1 1 calc GR . . . .
H29C H 0.448289 0.143956 -0.128037 0.055 Uiso 1 1 calc GR . . . .
C20 C 1.0110(3) -0.1739(2) 0.22262(14) 0.0347(5) Uani 1 1 d . . . . .
H20 H 1.098378 -0.247422 0.240927 0.042 Uiso 1 1 calc R . . . .
C14 C 0.4716(3) 0.0744(2) 0.26850(13) 0.0327(5) Uani 1 1 d . . . . .
H14 H 0.421791 0.013904 0.231762 0.039 Uiso 1 1 calc R . . . .
C15 C 0.5086(3) 0.2041(2) 0.21468(13) 0.0320(5) Uani 1 1 d . . . . .
H15A H 0.569848 0.260694 0.248332 0.038 Uiso 1 1 calc R . . . .
H15B H 0.401760 0.261463 0.194180 0.038 Uiso 1 1 calc R . . . .
C16 C 0.6152(3) 0.1635(2) 0.14008(13) 0.0297(5) Uani 1 1 d . . . . .
H16 H 0.540140 0.121359 0.103519 0.036 Uiso 1 1 calc R . . . .
C4 C -0.4810(3) 0.3272(2) 0.67026(14) 0.0377(5) Uani 1 1 d . . . . .
H4 H -0.573493 0.288975 0.696452 0.045 Uiso 1 1 calc R . . . .
C2 C -0.3009(3) 0.5042(2) 0.65508(15) 0.0429(6) Uani 1 1 d . . . . .
H2 H -0.267947 0.587363 0.671534 0.051 Uiso 1 1 calc R . . . .
C3 C -0.4366(3) 0.4497(2) 0.69242(15) 0.0408(6) Uani 1 1 d . . . . .
H3 H -0.499260 0.496899 0.733347 0.049 Uiso 1 1 calc R . . . .
C7 C -0.1694(3) 0.2431(2) 0.50178(15) 0.0397(5) Uani 1 1 d . . . . .
H7A H -0.204171 0.149365 0.500860 0.048 Uiso 1 1 calc R . . . .
H7B H -0.198999 0.298614 0.446767 0.048 Uiso 1 1 calc R . . . .
C1 C -0.2130(3) 0.4377(2) 0.59372(15) 0.0422(6) Uani 1 1 d . . . . .
H1 H -0.121000 0.476441 0.567407 0.051 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
O3 C24 1.369(2) . ?
O3 C28 1.420(3) . ?
O2 C18 1.382(2) . ?
O2 C14 1.443(2) . ?
O5 C26 1.368(2) . ?
O5 C30 1.430(2) . ?
O4 C00B 1.381(2) . ?
O4 C29 1.424(3) . ?
O1 C8 1.376(2) . ?
O1 C7 1.423(3) . ?
C24 C25 1.400(3) . ?
C24 C23 1.394(3) . ?
C26 C27 1.388(3) . ?
C26 C25 1.379(3) . ?
C27 H27 0.9500 . ?
C27 C00B 1.380(3) . ?
C25 H25 0.9500 . ?
C18 C17 1.392(3) . ?
C18 C19 1.391(3) . ?
C00B C23 1.399(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(3) . ?
C21 C20 1.381(3) . ?
C23 C16 1.525(3) . ?
C11 C10 1.385(3) . ?
C11 C12 1.376(3) . ?
C11 C14 1.502(3) . ?
C10 H10 0.9500 . ?
C10 C9 1.382(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C22 H22 0.9500 . ?
C22 C17 1.391(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.380(3) . ?
C6 C5 1.381(3) . ?
C6 C7 1.497(3) . ?
C6 C1 1.391(3) . ?
C17 C16 1.527(3) . ?
C8 C13 1.379(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C12 1.387(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C12 H12 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.383(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C20 H20 0.9500 . ?
C14 H14 1.0000 . ?
C14 C15 1.505(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.530(3) . ?
C16 H16 1.0000 . ?
C4 H4 0.9500 . ?
C4 C3 1.374(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(3) . ?
C2 C1 1.383(3) . ?
C3 H3 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C1 H1 0.9500 . ?

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
C24 O3 C28 117.62(16) . . ?
C18 O2 C14 115.13(15) . . ?
C26 O5 C30 117.86(16) . . ?
C00B O4 C29 117.72(15) . . ?
C8 O1 C7 117.91(17) . . ?
O3 C24 C25 122.06(18) . . ?
O3 C24 C23 115.73(17) . . ?
C23 C24 C25 122.21(18) . . ?
O5 C26 C27 114.64(17) . . ?
O5 C26 C25 123.96(17) . . ?
C25 C26 C27 121.39(17) . . ?
C26 C27 H27 120.6 . . ?
C00B C27 C26 118.78(18) . . ?
C00B C27 H27 120.6 . . ?
C24 C25 H25 120.8 . . ?
C26 C25 C24 118.33(18) . . ?
C26 C25 H25 120.8 . . ?
O2 C18 C17 122.71(17) . . ?
O2 C18 C19 116.13(17) . . ?
C19 C18 C17 121.15(18) . . ?
O4 C00B C23 115.60(16) . . ?
C27 C00B O4 121.96(18) . . ?
C27 C00B C23 122.45(18) . . ?
C22 C21 H21 120.3 . . ?
C22 C21 C20 119.47(18) . . ?
C20 C21 H21 120.3 . . ?
C24 C23 C00B 116.71(17) . . ?
C24 C23 C16 123.98(18) . . ?
C00B C23 C16 119.30(17) . . ?
C10 C11 C14 122.59(19) . . ?
C12 C11 C10 118.12(18) . . ?
C12 C11 C14 119.22(19) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
O5 C30 H30A 109.5 . . ?
O5 C30 H30B 109.5 . . ?
O5 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C21 C22 H22 118.9 . . ?
C21 C22 C17 122.23(18) . . ?
C17 C22 H22 118.9 . . ?
C10 C9 H9 119.9 . . ?
C8 C9 C10 120.1(2) . . ?
C8 C9 H9 119.9 . . ?
C5 C6 C7 119.7(2) . . ?
C5 C6 C1 118.75(19) . . ?
C1 C6 C7 121.56(19) . . ?
C18 C17 C16 121.00(17) . . ?
C22 C17 C18 117.20(18) . . ?
C22 C17 C16 121.60(17) . . ?
O1 C8 C9 115.18(19) . . ?
O1 C8 C13 124.94(19) . . ?
C13 C8 C9 119.88(19) . . ?
O3 C28 H28A 109.5 . . ?
O3 C28 H28B 109.5 . . ?
O3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C8 C13 H13 120.4 . . ?
C8 C13 C12 119.2(2) . . ?
C12 C13 H13 120.4 . . ?
C18 C19 H19 120.0 . . ?
C20 C19 C18 119.91(19) . . ?
C20 C19 H19 120.0 . . ?
C11 C12 C13 121.8(2) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
C6 C5 H5 119.7 . . ?
C6 C5 C4 120.7(2) . . ?
C4 C5 H5 119.7 . . ?
O4 C29 H29A 109.5 . . ?
O4 C29 H29B 109.5 . . ?
O4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C21 C20 C19 119.90(19) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
O2 C14 C11 109.24(16) . . ?
O2 C14 H14 108.2 . . ?
O2 C14 C15 109.77(16) . . ?
C11 C14 H14 108.2 . . ?
C11 C14 C15 113.16(16) . . ?
C15 C14 H14 108.2 . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C14 C15 C16 109.91(16) . . ?
H15A C15 H15B 108.2 . . ?
C16 C15 H15A 109.7 . . ?
C16 C15 H15B 109.7 . . ?
C23 C16 C17 113.82(16) . . ?
C23 C16 C15 114.62(16) . . ?
C23 C16 H16 106.0 . . ?
C17 C16 C15 109.72(16) . . ?
C17 C16 H16 106.0 . . ?
C15 C16 H16 106.0 . . ?
C5 C4 H4 119.9 . . ?
C3 C4 C5 120.2(2) . . ?
C3 C4 H4 119.9 . . ?
C3 C2 H2 120.0 . . ?
C3 C2 C1 120.0(2) . . ?
C1 C2 H2 120.0 . . ?
C4 C3 C2 119.8(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
O1 C7 C6 108.59(18) . . ?
O1 C7 H7A 110.0 . . ?
O1 C7 H7B 110.0 . . ?
C6 C7 H7A 110.0 . . ?
C6 C7 H7B 110.0 . . ?
H7A C7 H7B 108.4 . . ?
C6 C1 H1 119.8 . . ?
C2 C1 C6 120.5(2) . . ?
C2 C1 H1 119.8 . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_sjg-dsv-11-36_cu
_database_code_depnum_ccdc_archive 'CCDC 2097420'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H14 O2'
_chemical_formula_sum            'C16 H14 O2'
_chemical_formula_weight         238.27
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_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'
'-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                   7.7629(2)
_cell_length_b                   17.0020(5)
_cell_length_c                   17.7065(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2336.99(12)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.7680
_cell_measurement_theta_min      4.9730
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.872
_exptl_absorpt_coefficient_mu    0.704
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.30804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0634
_diffrn_reflns_av_unetI/netI     0.0640
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6275
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.985
_diffrn_reflns_theta_min         4.996
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -164.00 -67.00   1.00    4.00    -- -101.00 -72.00 108.00   97
  2  ω   -122.00   0.00   1.00    4.00    --  -32.00 -72.00-108.00  122
  3  ω   -129.00 -48.00   1.00    4.00    -- -101.00  72.00  36.00   81
  4  ω   -142.00 -74.00   1.00    4.00    -- -101.00   0.00-180.00   68
  5  ω   -112.00 -72.00   1.00    4.00    -- -101.00  72.00 -36.00   40
  6  ω   -115.00 -85.00   1.00    4.00    --  -32.00 -72.00 -36.00   30
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0058939000
_diffrn_orient_matrix_UB_12      0.0307142000
_diffrn_orient_matrix_UB_13      -0.0818341000
_diffrn_orient_matrix_UB_21      0.0438115000
_diffrn_orient_matrix_UB_22      -0.0833120000
_diffrn_orient_matrix_UB_23      -0.0282364000
_diffrn_orient_matrix_UB_31      -0.1934060000
_diffrn_orient_matrix_UB_32      -0.0179779000
_diffrn_orient_matrix_UB_33      -0.0091061000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1834
_reflns_number_total             2277
_reflns_odcompleteness_completeness 97.51
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.83
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.240
_refine_diff_density_min         -0.309
_refine_diff_density_rms         0.066
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2277
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.066
_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)+(0.0714P)²+0.5344P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1493
_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:
 C003(H003), C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C005(H005), C008(H008), C009(H009), C00A(H00A), C00B(H00B), C00E(H00E),
 C00H(H00H)
2.d Idealised Me refined as rotating group:
 C00I(H00F,H00I,H00J)
;
_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 0.44786(17) 0.70351(7) 0.68642(7) 0.0301(4) Uani 1 1 d . . . . .
O002 O 0.43907(17) 0.51748(8) 0.58505(7) 0.0333(4) Uani 1 1 d . . . . .
C003 C 0.3158(2) 0.64254(11) 0.68266(11) 0.0293(4) Uani 1 1 d . . . . .
H003 H 0.2151 0.6589 0.7142 0.035 Uiso 1 1 calc R . . . .
C004 C 0.5746(2) 0.69826(10) 0.63301(10) 0.0262(4) Uani 1 1 d . . . . .
C005 C 0.7178(3) 0.74641(11) 0.64235(11) 0.0299(4) Uani 1 1 d . . . . .
H005 H 0.7242 0.7810 0.6844 0.036 Uiso 1 1 calc R . . . .
C006 C 0.3843(2) 0.56568(10) 0.71206(11) 0.0261(4) Uani 1 1 d . . . . .
C007 C 0.4415(2) 0.50808(11) 0.66238(11) 0.0280(4) Uani 1 1 d . . . . .
C008 C 0.8503(3) 0.74397(11) 0.59073(12) 0.0340(5) Uani 1 1 d . . . . .
H008 H 0.9479 0.7770 0.5974 0.041 Uiso 1 1 calc R . . . .
C009 C 0.5021(3) 0.43654(11) 0.68888(12) 0.0334(5) Uani 1 1 d . . . . .
H009 H 0.5423 0.3979 0.6544 0.040 Uiso 1 1 calc R . . . .
C00A C 0.3869(2) 0.54880(11) 0.78916(11) 0.0276(4) Uani 1 1 d . . . . .
H00A H 0.3475 0.5875 0.8238 0.033 Uiso 1 1 calc R . . . .
C00B C 0.6994(2) 0.64628(11) 0.51961(11) 0.0296(4) Uani 1 1 d . . . . .
H00B H 0.6935 0.6122 0.4772 0.035 Uiso 1 1 calc R . . . .
C00C C 0.5643(2) 0.64747(10) 0.57085(10) 0.0263(4) Uani 1 1 d . . . . .
C00D C 0.4455(2) 0.47705(11) 0.81689(11) 0.0304(5) Uani 1 1 d . . . . .
C00E C 0.8424(3) 0.69362(11) 0.52898(12) 0.0330(5) Uani 1 1 d . . . . .
H00E H 0.9344 0.6918 0.4936 0.040 Uiso 1 1 calc R . . . .
C00F C 0.2573(2) 0.63248(13) 0.60179(11) 0.0329(5) Uani 1 1 d . . . . .
H00C H 0.1559 0.5973 0.5993 0.039 Uiso 1 1 calc R . . . .
H00D H 0.2256 0.6840 0.5797 0.039 Uiso 1 1 calc R . . . .
C00G C 0.4075(2) 0.59693(11) 0.55952(11) 0.0313(5) Uani 1 1 d . . . . .
H00G H 0.3791 0.5956 0.5045 0.038 Uiso 1 1 calc R . . . .
C00H C 0.5039(3) 0.42171(11) 0.76538(12) 0.0335(5) Uani 1 1 d . . . . .
H00H H 0.5460 0.3726 0.7832 0.040 Uiso 1 1 calc R . . . .
C00I C 0.4419(3) 0.45956(14) 0.90035(13) 0.0413(5) Uani 1 1 d . . . . .
H00F H 0.5600 0.4581 0.9199 0.062 Uiso 1 1 calc GR . . . .
H00I H 0.3867 0.4085 0.9088 0.062 Uiso 1 1 calc GR . . . .
H00J H 0.3767 0.5007 0.9266 0.062 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
O001 C003 1.459(2) . ?
O001 C004 1.367(2) . ?
O002 C007 1.379(2) . ?
O002 C00G 1.445(2) . ?
C003 H003 1.0000 . ?
C003 C006 1.504(3) . ?
C003 C00F 1.512(3) . ?
C004 C005 1.390(3) . ?
C004 C00C 1.401(3) . ?
C005 H005 0.9500 . ?
C005 C008 1.377(3) . ?
C006 C007 1.389(3) . ?
C006 C00A 1.395(3) . ?
C007 C009 1.386(3) . ?
C008 H008 0.9500 . ?
C008 C00E 1.390(3) . ?
C009 H009 0.9500 . ?
C009 C00H 1.378(3) . ?
C00A H00A 0.9500 . ?
C00A C00D 1.391(3) . ?
C00B H00B 0.9500 . ?
C00B C00C 1.387(3) . ?
C00B C00E 1.381(3) . ?
C00C C00G 1.503(3) . ?
C00D C00H 1.387(3) . ?
C00D C00I 1.508(3) . ?
C00E H00E 0.9500 . ?
C00F H00C 0.9900 . ?
C00F H00D 0.9900 . ?
C00F C00G 1.512(3) . ?
C00G H00G 1.0000 . ?
C00H H00H 0.9500 . ?
C00I H00F 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 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
C004 O001 C003 115.30(14) . . ?
C007 O002 C00G 114.91(14) . . ?
O001 C003 H003 109.0 . . ?
O001 C003 C006 110.69(14) . . ?
O001 C003 C00F 109.53(15) . . ?
C006 C003 H003 109.0 . . ?
C006 C003 C00F 109.62(16) . . ?
C00F C003 H003 109.0 . . ?
O001 C004 C005 117.02(16) . . ?
O001 C004 C00C 122.85(16) . . ?
C005 C004 C00C 120.12(17) . . ?
C004 C005 H005 120.0 . . ?
C008 C005 C004 120.04(18) . . ?
C008 C005 H005 120.0 . . ?
C007 C006 C003 120.43(17) . . ?
C007 C006 C00A 118.02(17) . . ?
C00A C006 C003 121.51(16) . . ?
O002 C007 C006 122.86(17) . . ?
O002 C007 C009 116.27(16) . . ?
C009 C007 C006 120.86(18) . . ?
C005 C008 H008 119.7 . . ?
C005 C008 C00E 120.54(18) . . ?
C00E C008 H008 119.7 . . ?
C007 C009 H009 120.1 . . ?
C00H C009 C007 119.79(18) . . ?
C00H C009 H009 120.1 . . ?
C006 C00A H00A 119.0 . . ?
C00D C00A C006 122.04(18) . . ?
C00D C00A H00A 119.0 . . ?
C00C C00B H00B 119.3 . . ?
C00E C00B H00B 119.3 . . ?
C00E C00B C00C 121.38(18) . . ?
C004 C00C C00G 120.22(17) . . ?
C00B C00C C004 118.66(17) . . ?
C00B C00C C00G 121.11(17) . . ?
C00A C00D C00I 120.85(18) . . ?
C00H C00D C00A 118.01(19) . . ?
C00H C00D C00I 121.13(18) . . ?
C008 C00E H00E 120.4 . . ?
C00B C00E C008 119.25(18) . . ?
C00B C00E H00E 120.4 . . ?
C003 C00F H00C 110.4 . . ?
C003 C00F H00D 110.4 . . ?
H00C C00F H00D 108.6 . . ?
C00G C00F C003 106.41(16) . . ?
C00G C00F H00C 110.4 . . ?
C00G C00F H00D 110.4 . . ?
O002 C00G C00C 110.82(15) . . ?
O002 C00G C00F 110.46(15) . . ?
O002 C00G H00G 108.8 . . ?
C00C C00G C00F 109.26(16) . . ?
C00C C00G H00G 108.8 . . ?
C00F C00G H00G 108.8 . . ?
C009 C00H C00D 121.28(18) . . ?
C009 C00H H00H 119.4 . . ?
C00D C00H H00H 119.4 . . ?
C00D C00I H00F 109.5 . . ?
C00D C00I H00I 109.5 . . ?
C00D C00I H00J 109.5 . . ?
H00F C00I H00I 109.5 . . ?
H00F C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.626
_oxdiff_exptl_absorpt_empirical_full_min 0.546
####################################################################### 
# 
# 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_sjg-jsm-06-40_mo
_database_code_depnum_ccdc_archive 'CCDC 2097417'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-06-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.4(C25 H26 O5)'
_chemical_formula_sum            'C10 H10.40 O2'
_chemical_formula_weight         162.58
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   9.1365(7)
_cell_length_b                   10.0584(7)
_cell_length_c                   13.1688(9)
_cell_angle_alpha                101.064(6)
_cell_angle_beta                 106.529(6)
_cell_angle_gamma                104.988(6)
_cell_volume                     1073.67(14)
_cell_formula_units_Z            5
_cell_measurement_reflns_used    2652
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.7390
_cell_measurement_theta_min      2.1940
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.982
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             432
_exptl_crystal_size_max          0.205
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.052
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0559
_diffrn_reflns_av_unetI/netI     0.0946
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6967
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.188
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -71.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  180
  3  ω    -69.00  -1.00   0.50    8.00    --  -20.00 -72.00 -36.00  136
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2308
_reflns_number_total             3720
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.711
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     275
_refine_ls_number_reflns         3720
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.053
_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)+(0.1023P)²+0.2519P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1782
_refine_ls_wR_factor_ref         0.2269
_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:
 C00M(H00M), C00R(H00R)
2.b Secondary CH2 refined with riding coordinates:
 C00Q(H00L,H00N)
2.c Aromatic/amide H refined with riding coordinates:
 C008(H008), C009(H009), C00C(H00C), C00D(H00D), C00E(H00E), C00H(H00H),
 C00J(H00K), C00O(H00O), C00P(H00P), C00S(H00S)
2.d Idealised Me refined as rotating group:
 C00G(H00A,H00B,H00F), C00I(H00G,H00I,H00J), C00T(H00Q,H00T,H00U), C00U(H00V,
 H00W,H00X)
;
_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
O001 O 0.3193(3) 0.9248(2) 0.8893(2) 0.0312(6) Uani 1 1 d . . . . .
O002 O 0.8436(3) 0.6611(2) 0.7721(2) 0.0321(6) Uani 1 1 d . . . . .
O003 O 0.2913(3) 0.3484(2) 0.8273(2) 0.0310(6) Uani 1 1 d . . . . .
O004 O 0.2439(3) 0.5410(2) 0.5924(2) 0.0402(7) Uani 1 1 d . . . . .
O005 O 0.2078(4) 0.9767(3) 0.5184(2) 0.0594(9) Uani 1 1 d . . . . .
C006 C 0.7026(4) 0.5920(3) 0.7869(3) 0.0258(8) Uani 1 1 d . . . . .
C007 C 0.4263(4) 0.4370(3) 0.8165(3) 0.0237(7) Uani 1 1 d . . . . .
C008 C 0.2647(4) 0.9616(3) 0.7077(3) 0.0284(8) Uani 1 1 d . . . . .
H008 H 0.266233 1.056583 0.735350 0.034 Uiso 1 1 calc R . . . .
C009 C 0.2292(5) 0.7638(4) 0.5554(3) 0.0430(10) Uani 1 1 d . . . . .
H009 H 0.208116 0.725207 0.478911 0.052 Uiso 1 1 calc R . . . .
C00A C 0.2908(4) 0.8758(3) 0.7779(3) 0.0237(7) Uani 1 1 d . . . . .
C00B C 0.2532(4) 0.6815(3) 0.6276(3) 0.0325(9) Uani 1 1 d . . . . .
C00C C 0.5864(4) 0.6537(3) 0.7978(3) 0.0241(7) Uani 1 1 d . . . . .
H00C H 0.602760 0.750310 0.796141 0.029 Uiso 1 1 calc R . . . .
C00D C 0.5445(4) 0.3753(3) 0.8068(3) 0.0327(9) Uani 1 1 d . . . . .
H00D H 0.529984 0.279417 0.810214 0.039 Uiso 1 1 calc R . . . .
C00E C -0.2550(4) 0.1109(4) 0.8337(4) 0.0406(10) Uani 1 1 d . . . . .
H00E H -0.355098 0.046607 0.828753 0.049 Uiso 1 1 calc R . . . .
C00F C 0.2365(5) 0.9049(4) 0.5972(3) 0.0392(10) Uani 1 1 d . . . . .
C00G C 0.8696(4) 0.8047(4) 0.7681(4) 0.0390(10) Uani 1 1 d . . . . .
H00A H 0.778659 0.808366 0.708814 0.058 Uiso 1 1 calc GR . . . .
H00B H 0.970117 0.840241 0.753844 0.058 Uiso 1 1 calc GR . . . .
H00F H 0.878192 0.864780 0.839010 0.058 Uiso 1 1 calc GR . . . .
C00H C -0.0063(5) 0.2989(4) 0.9412(3) 0.0395(10) Uani 1 1 d . . . . .
H00H H 0.065334 0.362936 1.011111 0.047 Uiso 1 1 calc R . . . .
C00I C 0.3181(5) 1.0667(3) 0.9315(3) 0.0350(9) Uani 1 1 d . . . . .
H00G H 0.215696 1.075864 0.889533 0.052 Uiso 1 1 calc GR . . . .
H00I H 0.408403 1.137251 0.924369 0.052 Uiso 1 1 calc GR . . . .
H00J H 0.329478 1.083918 1.009653 0.052 Uiso 1 1 calc GR . . . .
C00J C 0.6814(4) 0.4523(4) 0.7925(3) 0.0319(9) Uani 1 1 d . . . . .
H00K H 0.761293 0.409904 0.786314 0.038 Uiso 1 1 calc R . . . .
C00K C 0.4461(4) 0.5763(3) 0.8111(3) 0.0242(8) Uani 1 1 d . . . . .
C00L C 0.2862(4) 0.7347(3) 0.7405(3) 0.0226(7) Uani 1 1 d . . . . .
C00M C 0.3173(4) 0.6440(3) 0.8197(3) 0.0255(8) Uani 1 1 d . . . . .
H00M H 0.357732 0.709793 0.896396 0.031 Uiso 1 1 calc R . . . .
C00N C 0.0339(4) 0.3029(4) 0.8479(3) 0.0337(9) Uani 1 1 d . . . . .
C00O C -0.2149(5) 0.1121(4) 0.7388(3) 0.0418(10) Uani 1 1 d . . . . .
H00O H -0.286289 0.047025 0.669241 0.050 Uiso 1 1 calc R . . . .
C00P C -0.1497(5) 0.2023(4) 0.9330(4) 0.0443(11) Uani 1 1 d . . . . .
H00P H -0.175512 0.199517 0.997663 0.053 Uiso 1 1 calc R . . . .
C00Q C 0.1605(4) 0.5272(4) 0.8059(4) 0.0405(10) Uani 1 1 d . . . . .
H00L H 0.092984 0.573322 0.836795 0.049 Uiso 1 1 calc R . . . .
H00N H 0.099182 0.480320 0.726071 0.049 Uiso 1 1 calc R . . . .
C00R C 0.1873(5) 0.4183(4) 0.8592(4) 0.0491(12) Uani 1 1 d . . . . .
H00R H 0.242726 0.468853 0.940033 0.059 Uiso 1 1 calc R . . . .
C00S C -0.0699(5) 0.2093(4) 0.7474(3) 0.0401(10) Uani 1 1 d . . . . .
H00S H -0.042387 0.211011 0.683231 0.048 Uiso 1 1 calc R . . . .
C00T C 0.2223(6) 0.4848(4) 0.4790(3) 0.0576(13) Uani 1 1 d . . . . .
H00Q H 0.118449 0.486061 0.431877 0.086 Uiso 1 1 calc GR . . . .
H00T H 0.223390 0.385840 0.465487 0.086 Uiso 1 1 calc GR . . . .
H00U H 0.310423 0.543950 0.461818 0.086 Uiso 1 1 calc GR . . . .
C00U C 0.2152(7) 1.1214(4) 0.5541(4) 0.0718(16) Uani 1 1 d . . . . .
H00V H 0.186622 1.157820 0.489847 0.108 Uiso 1 1 calc GR . . . .
H00W H 0.325249 1.180075 0.604212 0.108 Uiso 1 1 calc GR . . . .
H00X H 0.138923 1.126377 0.592887 0.108 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
O001 C00A 1.379(4) . ?
O001 C00I 1.433(4) . ?
O002 C006 1.383(4) . ?
O002 C00G 1.416(4) . ?
O003 C007 1.384(4) . ?
O003 C00R 1.426(4) . ?
O004 C00B 1.373(4) . ?
O004 C00T 1.428(4) . ?
O005 C00F 1.379(4) . ?
O005 C00U 1.419(5) . ?
C006 C00C 1.388(4) . ?
C006 C00J 1.387(4) . ?
C007 C00D 1.401(4) . ?
C007 C00K 1.385(4) . ?
C008 H008 0.9500 . ?
C008 C00A 1.393(4) . ?
C008 C00F 1.379(5) . ?
C009 H009 0.9500 . ?
C009 C00B 1.385(5) . ?
C009 C00F 1.397(5) . ?
C00A C00L 1.395(4) . ?
C00B C00L 1.394(5) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.394(4) . ?
C00D H00D 0.9500 . ?
C00D C00J 1.375(4) . ?
C00E H00E 0.9500 . ?
C00E C00O 1.400(5) . ?
C00E C00P 1.358(6) . ?
C00G H00A 0.9800 . ?
C00G H00B 0.9800 . ?
C00G H00F 0.9800 . ?
C00H H00H 0.9500 . ?
C00H C00N 1.384(5) . ?
C00H C00P 1.376(5) . ?
C00I H00G 0.9800 . ?
C00I H00I 0.9800 . ?
C00I H00J 0.9800 . ?
C00J H00K 0.9500 . ?
C00K C00M 1.524(4) . ?
C00L C00M 1.526(4) . ?
C00M H00M 1.0000 . ?
C00M C00Q 1.538(4) . ?
C00N C00R 1.519(5) . ?
C00N C00S 1.372(5) . ?
C00O H00O 0.9500 . ?
C00O C00S 1.388(5) . ?
C00P H00P 0.9500 . ?
C00Q H00L 0.9900 . ?
C00Q H00N 0.9900 . ?
C00Q C00R 1.445(5) . ?
C00R H00R 1.0000 . ?
C00S H00S 0.9500 . ?
C00T H00Q 0.9800 . ?
C00T H00T 0.9800 . ?
C00T H00U 0.9800 . ?
C00U H00V 0.9800 . ?
C00U H00W 0.9800 . ?
C00U H00X 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
C00A O001 C00I 118.1(2) . . ?
C006 O002 C00G 117.0(2) . . ?
C007 O003 C00R 115.5(2) . . ?
C00B O004 C00T 117.6(3) . . ?
C00F O005 C00U 117.7(3) . . ?
O002 C006 C00C 124.5(3) . . ?
O002 C006 C00J 115.9(3) . . ?
C00J C006 C00C 119.6(3) . . ?
O003 C007 C00D 115.7(3) . . ?
O003 C007 C00K 124.1(3) . . ?
C00K C007 C00D 120.2(3) . . ?
C00A C008 H008 120.9 . . ?
C00F C008 H008 120.9 . . ?
C00F C008 C00A 118.2(3) . . ?
C00B C009 H009 120.7 . . ?
C00B C009 C00F 118.6(4) . . ?
C00F C009 H009 120.7 . . ?
O001 C00A C008 121.6(3) . . ?
O001 C00A C00L 115.6(3) . . ?
C008 C00A C00L 122.8(3) . . ?
O004 C00B C009 122.0(3) . . ?
O004 C00B C00L 115.5(3) . . ?
C009 C00B C00L 122.5(3) . . ?
C006 C00C H00C 119.4 . . ?
C006 C00C C00K 121.2(3) . . ?
C00K C00C H00C 119.4 . . ?
C007 C00D H00D 119.7 . . ?
C00J C00D C007 120.5(3) . . ?
C00J C00D H00D 119.7 . . ?
C00O C00E H00E 120.2 . . ?
C00P C00E H00E 120.2 . . ?
C00P C00E C00O 119.5(3) . . ?
O005 C00F C008 124.7(3) . . ?
O005 C00F C009 114.1(3) . . ?
C008 C00F C009 121.3(3) . . ?
O002 C00G H00A 109.5 . . ?
O002 C00G H00B 109.5 . . ?
O002 C00G H00F 109.5 . . ?
H00A C00G H00B 109.5 . . ?
H00A C00G H00F 109.5 . . ?
H00B C00G H00F 109.5 . . ?
C00N C00H H00H 119.9 . . ?
C00P C00H H00H 119.9 . . ?
C00P C00H C00N 120.1(4) . . ?
O001 C00I H00G 109.5 . . ?
O001 C00I H00I 109.5 . . ?
O001 C00I H00J 109.5 . . ?
H00G C00I H00I 109.5 . . ?
H00G C00I H00J 109.5 . . ?
H00I C00I H00J 109.5 . . ?
C006 C00J H00K 120.1 . . ?
C00D C00J C006 119.9(3) . . ?
C00D C00J H00K 120.1 . . ?
C007 C00K C00C 118.7(3) . . ?
C007 C00K C00M 120.7(3) . . ?
C00C C00K C00M 120.6(3) . . ?
C00A C00L C00M 121.5(3) . . ?
C00B C00L C00A 116.6(3) . . ?
C00B C00L C00M 121.9(3) . . ?
C00K C00M C00L 113.9(3) . . ?
C00K C00M H00M 107.0 . . ?
C00K C00M C00Q 109.8(2) . . ?
C00L C00M H00M 107.0 . . ?
C00L C00M C00Q 111.7(3) . . ?
C00Q C00M H00M 107.0 . . ?
C00H C00N C00R 118.4(4) . . ?
C00S C00N C00H 119.4(3) . . ?
C00S C00N C00R 122.0(4) . . ?
C00E C00O H00O 120.3 . . ?
C00S C00O C00E 119.4(4) . . ?
C00S C00O H00O 120.3 . . ?
C00E C00P C00H 121.0(4) . . ?
C00E C00P H00P 119.5 . . ?
C00H C00P H00P 119.5 . . ?
C00M C00Q H00L 108.8 . . ?
C00M C00Q H00N 108.8 . . ?
H00L C00Q H00N 107.7 . . ?
C00R C00Q C00M 113.8(3) . . ?
C00R C00Q H00L 108.8 . . ?
C00R C00Q H00N 108.8 . . ?
O003 C00R C00N 107.9(3) . . ?
O003 C00R C00Q 114.9(3) . . ?
O003 C00R H00R 106.3 . . ?
C00N C00R H00R 106.3 . . ?
C00Q C00R C00N 114.6(3) . . ?
C00Q C00R H00R 106.3 . . ?
C00N C00S C00O 120.5(3) . . ?
C00N C00S H00S 119.7 . . ?
C00O C00S H00S 119.7 . . ?
O004 C00T H00Q 109.5 . . ?
O004 C00T H00T 109.5 . . ?
O004 C00T H00U 109.5 . . ?
H00Q C00T H00T 109.5 . . ?
H00Q C00T H00U 109.5 . . ?
H00T C00T H00U 109.5 . . ?
O005 C00U H00V 109.5 . . ?
O005 C00U H00W 109.5 . . ?
O005 C00U H00X 109.5 . . ?
H00V C00U H00W 109.5 . . ?
H00V C00U H00X 109.5 . . ?
H00W C00U H00X 109.5 . . ?

_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
- Detector area scaling
;
####################################################################### 
# 
# 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_sjg_dsv_11_45_0m
_database_code_depnum_ccdc_archive 'CCDC 2097422'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 O4'
_chemical_formula_sum            'C17 H16 O4'
_chemical_formula_weight         284.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   17.3610(14)
_cell_length_b                   10.1907(8)
_cell_length_c                   15.3314(10)
_cell_angle_alpha                90
_cell_angle_beta                 100.301(3)
_cell_angle_gamma                90
_cell_volume                     2668.7(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6928
_cell_measurement_temperature    150
_cell_measurement_theta_max      28.27
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   0.998
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7017
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0812 before and 0.0614 after correction.
The Ratio of minimum to maximum transmission is 0.9410.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.015
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            34580
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.329
_diffrn_reflns_theta_min         2.327
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2560
_reflns_number_total             3315
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.215
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3315
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0399
_refine_ls_restrained_S_all      1.071
_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)+(0.0432P)²+1.6487P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.1049
_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:
 C4(H4), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C6(H6), C7(H7), C16(H16), C17(H17)
2.d Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C15(H15A,H15B,H15C)
;
_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 0.43432(6) -0.00661(9) 0.34202(7) 0.0308(2) Uani 1 1 d . . . . .
O2 O 0.49175(6) 0.52682(10) 0.37412(8) 0.0404(3) Uani 1 1 d . . . . .
O3 O 0.15459(6) 0.23899(9) 0.37990(6) 0.0271(2) Uani 1 1 d . . . . .
O4 O 0.25202(5) 0.18036(9) 0.27460(6) 0.0237(2) Uani 1 1 d . . . . .
C1 C 0.24286(9) -0.06129(14) 0.48958(9) 0.0311(3) Uani 1 1 d . . . . .
H1 H 0.239972 -0.115868 0.539128 0.037 Uiso 1 1 calc R . . . .
C2 C 0.29384(8) -0.09273(13) 0.43384(9) 0.0291(3) Uani 1 1 d . . . . .
H2 H 0.325950 -0.168499 0.445172 0.035 Uiso 1 1 calc R . . . .
C3 C 0.29865(8) -0.01364(12) 0.36047(9) 0.0249(3) Uani 1 1 d . . . . .
C4 C 0.35587(8) -0.04604(13) 0.30018(9) 0.0289(3) Uani 1 1 d . . . . .
H4 H 0.355261 -0.142896 0.289616 0.035 Uiso 1 1 calc R . . . .
C5 C 0.44484(8) 0.12792(13) 0.34667(8) 0.0246(3) Uani 1 1 d . . . . .
C6 C 0.51110(8) 0.17459(13) 0.40330(9) 0.0267(3) Uani 1 1 d . . . . .
H6 H 0.546507 0.114664 0.436873 0.032 Uiso 1 1 calc R . . . .
C7 C 0.52524(8) 0.30770(14) 0.41058(9) 0.0277(3) Uani 1 1 d . . . . .
H7 H 0.570761 0.339165 0.448601 0.033 Uiso 1 1 calc R . . . .
C8 C 0.47284(8) 0.39648(13) 0.36221(9) 0.0270(3) Uani 1 1 d . . . . .
C9 C 0.43565(10) 0.61820(16) 0.33034(13) 0.0520(5) Uani 1 1 d . . . . .
H9A H 0.429680 0.606314 0.266047 0.078 Uiso 1 1 calc GR . . . .
H9B H 0.453528 0.707770 0.345989 0.078 Uiso 1 1 calc GR . . . .
H9C H 0.385186 0.603340 0.348877 0.078 Uiso 1 1 calc GR . . . .
C10 C 0.39287(8) 0.21526(13) 0.29744(8) 0.0232(3) Uani 1 1 d . . . . .
C11 C 0.32166(8) 0.16630(13) 0.23459(8) 0.0245(3) Uani 1 1 d . . . . .
H11 H 0.314810 0.219192 0.178790 0.029 Uiso 1 1 calc R . . . .
C12 C 0.33284(9) 0.02356(14) 0.21244(9) 0.0304(3) Uani 1 1 d . . . . .
H12A H 0.283673 -0.013564 0.178813 0.037 Uiso 1 1 calc R . . . .
H12B H 0.374457 0.014481 0.176338 0.037 Uiso 1 1 calc R . . . .
C13 C 0.25075(8) 0.09667(12) 0.34455(8) 0.0225(3) Uani 1 1 d . . . . .
C14 C 0.19830(8) 0.12879(13) 0.40147(8) 0.0238(3) Uani 1 1 d . . . . .
C15 C 0.10836(9) 0.28239(15) 0.44271(10) 0.0314(3) Uani 1 1 d . . . . .
H15A H 0.074074 0.210935 0.455023 0.047 Uiso 1 1 calc GR . . . .
H15B H 0.076448 0.357665 0.418402 0.047 Uiso 1 1 calc GR . . . .
H15C H 0.142865 0.308336 0.497768 0.047 Uiso 1 1 calc GR . . . .
C16 C 0.19534(8) 0.04952(14) 0.47447(9) 0.0290(3) Uani 1 1 d . . . . .
H16 H 0.160929 0.070829 0.514086 0.035 Uiso 1 1 calc R . . . .
C17 C 0.40720(8) 0.35033(13) 0.30597(8) 0.0250(3) Uani 1 1 d . . . . .
H17 H 0.371624 0.410539 0.272941 0.030 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 C4 1.4545(17) . ?
O1 C5 1.3832(16) . ?
O2 C8 1.3725(16) . ?
O2 C9 1.4256(18) . ?
O3 C14 1.3625(16) . ?
O3 C15 1.4295(16) . ?
O4 C11 1.4572(16) . ?
O4 C13 1.3735(15) . ?
C1 H1 0.9500 . ?
C1 C2 1.374(2) . ?
C1 C16 1.393(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.3983(19) . ?
C3 C4 1.5095(19) . ?
C3 C13 1.3938(18) . ?
C4 H4 1.0000 . ?
C4 C12 1.5099(19) . ?
C5 C6 1.3950(19) . ?
C5 C10 1.3900(18) . ?
C6 H6 0.9500 . ?
C6 C7 1.3795(19) . ?
C7 H7 0.9500 . ?
C7 C8 1.3982(19) . ?
C8 C17 1.3827(19) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.5099(18) . ?
C10 C17 1.4007(19) . ?
C11 H11 1.0000 . ?
C11 C12 1.5141(18) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.4080(18) . ?
C14 C16 1.3887(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?

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
C5 O1 C4 113.65(10) . . ?
C8 O2 C9 116.26(11) . . ?
C14 O3 C15 116.54(10) . . ?
C13 O4 C11 113.46(10) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C16 120.92(13) . . ?
C16 C1 H1 119.5 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.26(13) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 120.47(12) . . ?
C13 C3 C2 119.09(13) . . ?
C13 C3 C4 120.43(12) . . ?
O1 C4 C3 109.65(11) . . ?
O1 C4 H4 109.0 . . ?
O1 C4 C12 109.94(12) . . ?
C3 C4 H4 109.0 . . ?
C3 C4 C12 110.15(11) . . ?
C12 C4 H4 109.0 . . ?
O1 C5 C6 117.16(12) . . ?
O1 C5 C10 122.66(12) . . ?
C10 C5 C6 120.17(12) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.03(12) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.9 . . ?
C6 C7 C8 120.26(13) . . ?
C8 C7 H7 119.9 . . ?
O2 C8 C7 115.99(12) . . ?
O2 C8 C17 124.27(12) . . ?
C17 C8 C7 119.74(12) . . ?
O2 C9 H9A 109.5 . . ?
O2 C9 H9B 109.5 . . ?
O2 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 C11 120.85(12) . . ?
C5 C10 C17 119.43(12) . . ?
C17 C10 C11 119.71(12) . . ?
O4 C11 C10 110.19(10) . . ?
O4 C11 H11 109.1 . . ?
O4 C11 C12 109.76(11) . . ?
C10 C11 H11 109.1 . . ?
C10 C11 C12 109.72(11) . . ?
C12 C11 H11 109.1 . . ?
C4 C12 C11 106.00(11) . . ?
C4 C12 H12A 110.5 . . ?
C4 C12 H12B 110.5 . . ?
C11 C12 H12A 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O4 C13 C3 123.04(12) . . ?
O4 C13 C14 116.25(11) . . ?
C3 C13 C14 120.71(12) . . ?
O3 C14 C13 115.78(11) . . ?
O3 C14 C16 125.16(12) . . ?
C16 C14 C13 119.06(13) . . ?
O3 C15 H15A 109.5 . . ?
O3 C15 H15B 109.5 . . ?
O3 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C16 H16 120.0 . . ?
C14 C16 C1 119.95(13) . . ?
C14 C16 H16 120.0 . . ?
C8 C17 C10 120.35(12) . . ?
C8 C17 H17 119.8 . . ?
C10 C17 H17 119.8 . . ?

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 C4 C12 C11 -69.88(14) . . . . ?
O1 C5 C6 C7 179.63(12) . . . . ?
O1 C5 C10 C11 -0.75(19) . . . . ?
O1 C5 C10 C17 179.68(12) . . . . ?
O2 C8 C17 C10 179.48(13) . . . . ?
O3 C14 C16 C1 179.81(12) . . . . ?
O4 C11 C12 C4 -69.65(14) . . . . ?
O4 C13 C14 O3 0.41(17) . . . . ?
O4 C13 C14 C16 -178.72(11) . . . . ?
C1 C2 C3 C4 178.62(12) . . . . ?
C1 C2 C3 C13 -0.40(19) . . . . ?
C2 C1 C16 C14 1.0(2) . . . . ?
C2 C3 C4 O1 -77.18(15) . . . . ?
C2 C3 C4 C12 161.71(12) . . . . ?
C2 C3 C13 O4 179.44(11) . . . . ?
C2 C3 C13 C14 0.21(19) . . . . ?
C3 C4 C12 C11 51.06(14) . . . . ?
C3 C13 C14 O3 179.70(11) . . . . ?
C3 C13 C14 C16 0.56(19) . . . . ?
C4 O1 C5 C6 165.35(12) . . . . ?
C4 O1 C5 C10 -15.02(17) . . . . ?
C4 C3 C13 O4 0.42(19) . . . . ?
C4 C3 C13 C14 -178.81(12) . . . . ?
C5 O1 C4 C3 -70.51(14) . . . . ?
C5 O1 C4 C12 50.73(14) . . . . ?
C5 C6 C7 C8 0.8(2) . . . . ?
C5 C10 C11 O4 101.76(13) . . . . ?
C5 C10 C11 C12 -19.20(17) . . . . ?
C5 C10 C17 C8 0.62(19) . . . . ?
C6 C5 C10 C11 178.88(12) . . . . ?
C6 C5 C10 C17 -0.70(19) . . . . ?
C6 C7 C8 O2 179.74(12) . . . . ?
C6 C7 C8 C17 -0.9(2) . . . . ?
C7 C8 C17 C10 0.2(2) . . . . ?
C9 O2 C8 C7 -175.35(14) . . . . ?
C9 O2 C8 C17 5.3(2) . . . . ?
C10 C5 C6 C7 0.0(2) . . . . ?
C10 C11 C12 C4 51.56(14) . . . . ?
C11 O4 C13 C3 -16.71(16) . . . . ?
C11 O4 C13 C14 162.56(11) . . . . ?
C11 C10 C17 C8 -178.96(12) . . . . ?
C13 O4 C11 C10 -69.27(13) . . . . ?
C13 O4 C11 C12 51.67(13) . . . . ?
C13 C3 C4 O1 101.83(14) . . . . ?
C13 C3 C4 C12 -19.28(17) . . . . ?
C13 C14 C16 C1 -1.15(19) . . . . ?
C15 O3 C14 C13 -172.37(11) . . . . ?
C15 O3 C14 C16 6.70(18) . . . . ?
C16 C1 C2 C3 -0.2(2) . . . . ?
C17 C10 C11 O4 -78.67(14) . . . . ?
C17 C10 C11 C12 160.37(12) . . . . ?

_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_sjg-jsm-06-35_mo
_database_code_depnum_ccdc_archive 'CCDC 2097419'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2019-01-22
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C25 H23 Br O6'
_chemical_formula_sum            'C25 H24 Br O6'
_chemical_formula_weight         500.35
_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'
Br Br -0.2901 2.4595 '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                   9.1036(4)
_cell_length_b                   9.9813(4)
_cell_length_c                   14.0392(6)
_cell_angle_alpha                101.354(3)
_cell_angle_beta                 107.907(4)
_cell_angle_gamma                101.361(3)
_cell_volume                     1143.89(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5742
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.8720
_cell_measurement_theta_min      2.3500
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.734
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44550
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             514
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7129
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.784
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00 -36.00  360
  2  ω    -72.00  19.00   0.50    8.00    --  -20.00 -72.00 108.00  182
  3  ω    -69.00 -16.50   0.50    8.00    --  -20.00 -72.00 -36.00  105
;
_diffrn_measurement_device       'AFC12 (Right): Kappa 3 circle'
_diffrn_measurement_device_type  'Rigaku Saturn724+ (2x2 bin mode)'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0328189000
_diffrn_orient_matrix_UB_12      -0.0581369000
_diffrn_orient_matrix_UB_13      -0.0084675000
_diffrn_orient_matrix_UB_21      -0.0342504000
_diffrn_orient_matrix_UB_22      -0.0107828000
_diffrn_orient_matrix_UB_23      -0.0545671000
_diffrn_orient_matrix_UB_31      0.0707626000
_diffrn_orient_matrix_UB_32      0.0468051000
_diffrn_orient_matrix_UB_33      0.0014720000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rotating Anode'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3430
_reflns_number_total             3932
_reflns_odcompleteness_completeness 84.18
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     30.97
_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       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_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         0.294
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         3932
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0344
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0379P)²+0.5256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0817
_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:
 C9(H9), C17(H17)
2.b Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C20(H20), C24(H24), C23(H23), C15(H15), C14(H14), C12(H12), C5(H5)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C10(H10A,H10B,H10C), C8(H8A,H8B,H8C)
;
_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
Br1 Br 1.13222(3) 0.88405(3) 0.25030(2) 0.03144(11) Uani 1 1 d . . . . .
O4 O 0.49818(18) 0.46200(16) 0.15925(15) 0.0242(4) Uani 1 1 d . . . . .
O5 O 0.0993(2) 0.26234(19) 0.33056(15) 0.0292(4) Uani 1 1 d . . . . .
O3 O 0.6270(2) 0.81092(19) 0.37386(14) 0.0288(4) Uani 1 1 d . . . . .
O2 O 0.41728(19) 0.98603(16) 0.09163(14) 0.0220(4) Uani 1 1 d . . . . .
O6 O -0.1435(2) 0.15732(19) 0.19470(15) 0.0287(4) Uani 1 1 d . . . . .
O1 O 0.6202(3) 1.30579(19) 0.42979(17) 0.0412(5) Uani 1 1 d . . . . .
C22 C -0.0349(3) 0.2314(2) 0.1600(2) 0.0214(6) Uani 1 1 d . . . . .
C3 C 0.5183(3) 1.1487(3) 0.2644(2) 0.0230(6) Uani 1 1 d . . . . .
H3 H 0.489895 1.224348 0.237957 0.028 Uiso 1 1 calc R . . . .
C16 C 0.6375(3) 0.5623(2) 0.1765(2) 0.0195(5) Uani 1 1 d . . . . .
C21 C 0.1103(3) 0.2950(2) 0.2417(2) 0.0204(5) Uani 1 1 d . . . . .
C19 C 0.2184(3) 0.3936(2) 0.1295(2) 0.0210(6) Uani 1 1 d . . . . .
C20 C 0.2393(3) 0.3753(2) 0.2287(2) 0.0215(6) Uani 1 1 d . . . . .
H20 H 0.339164 0.417095 0.284896 0.026 Uiso 1 1 calc R . . . .
C18 C 0.3597(3) 0.6472(2) 0.1669(2) 0.0209(6) Uani 1 1 d . . . . .
H18A H 0.375923 0.656470 0.241156 0.025 Uiso 1 1 calc R . . . .
H18B H 0.256514 0.667465 0.134135 0.025 Uiso 1 1 calc R . . . .
C9 C 0.4964(3) 0.7575(2) 0.1595(2) 0.0167(5) Uani 1 1 d . . . . .
H9 H 0.461927 0.767581 0.087059 0.020 Uiso 1 1 calc R . . . .
C11 C 0.6459(3) 0.7037(2) 0.17810(19) 0.0166(5) Uani 1 1 d . . . . .
C24 C 0.0728(3) 0.3287(3) 0.0484(2) 0.0243(6) Uani 1 1 d . . . . .
H24 H 0.061254 0.341065 -0.018680 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3493(3) 0.4963(2) 0.1146(2) 0.0215(6) Uani 1 1 d . . . . .
H17 H 0.325081 0.484356 0.038510 0.026 Uiso 1 1 calc R . . . .
C23 C -0.0577(3) 0.2454(3) 0.0621(2) 0.0260(6) Uani 1 1 d . . . . .
H23 H -0.157188 0.200726 0.006074 0.031 Uiso 1 1 calc R . . . .
C4 C 0.5900(3) 1.1698(3) 0.3697(2) 0.0256(6) Uani 1 1 d . . . . .
C2 C 0.4876(3) 1.0162(2) 0.1970(2) 0.0175(5) Uani 1 1 d . . . . .
C25 C -0.0681(3) 0.2018(3) 0.3055(2) 0.0318(7) Uani 1 1 d . . . . .
H25A H -0.084907 0.119455 0.334201 0.038 Uiso 1 1 calc R . . . .
H25B H -0.114909 0.273043 0.335845 0.038 Uiso 1 1 calc R . . . .
C7 C 0.5287(3) 0.9022(2) 0.23407(19) 0.0163(5) Uani 1 1 d . . . . .
C15 C 0.7760(3) 0.5159(3) 0.1960(2) 0.0252(6) Uani 1 1 d . . . . .
H15 H 0.768473 0.418951 0.193812 0.030 Uiso 1 1 calc R . . . .
C1 C 0.3634(3) 1.0951(3) 0.0497(2) 0.0334(7) Uani 1 1 d . . . . .
H1A H 0.313065 1.059102 -0.026228 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.455337 1.177891 0.068205 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.285114 1.122720 0.078630 0.050 Uiso 1 1 calc GR . . . .
C14 C 0.9240(3) 0.6093(3) 0.2183(2) 0.0260(6) Uani 1 1 d . . . . .
H14 H 1.018589 0.578065 0.233053 0.031 Uiso 1 1 calc R . . . .
C12 C 0.7942(3) 0.7958(3) 0.19812(19) 0.0194(5) Uani 1 1 d . . . . .
H12 H 0.801759 0.891966 0.197652 0.023 Uiso 1 1 calc R . . . .
C5 C 0.6301(3) 1.0595(3) 0.4112(2) 0.0262(6) Uani 1 1 d . . . . .
H5 H 0.678593 1.074284 0.484186 0.031 Uiso 1 1 calc R . . . .
C6 C 0.5962(3) 0.9275(3) 0.3414(2) 0.0212(6) Uani 1 1 d . . . . .
C10 C 0.7192(4) 0.8305(3) 0.4800(2) 0.0433(8) Uani 1 1 d . . . . .
H10A H 0.737546 0.739884 0.490062 0.065 Uiso 1 1 calc GR . . . .
H10B H 0.661063 0.864204 0.523829 0.065 Uiso 1 1 calc GR . . . .
H10C H 0.822662 0.900817 0.499488 0.065 Uiso 1 1 calc GR . . . .
C13 C 0.9312(3) 0.7496(3) 0.2187(2) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.7117(5) 1.3396(3) 0.5375(3) 0.0554(9) Uani 1 1 d . . . . .
H8A H 0.814521 1.317316 0.546670 0.083 Uiso 1 1 calc GR . . . .
H8B H 0.652474 1.283638 0.570812 0.083 Uiso 1 1 calc GR . . . .
H8C H 0.731520 1.441086 0.569552 0.083 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
Br1 C13 1.909(2) . ?
O4 C16 1.373(3) . ?
O4 C17 1.446(3) . ?
O5 C21 1.378(3) . ?
O5 C25 1.427(3) . ?
O3 C6 1.378(3) . ?
O3 C10 1.420(3) . ?
O2 C2 1.362(3) . ?
O2 C1 1.434(3) . ?
O6 C22 1.383(3) . ?
O6 C25 1.428(3) . ?
O1 C4 1.374(3) . ?
O1 C8 1.417(4) . ?
C22 C21 1.384(3) . ?
C22 C23 1.366(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.374(4) . ?
C3 C2 1.386(3) . ?
C16 C11 1.394(3) . ?
C16 C15 1.395(3) . ?
C21 C20 1.368(3) . ?
C19 C20 1.400(4) . ?
C19 C24 1.384(4) . ?
C19 C17 1.507(3) . ?
C20 H20 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C9 1.535(3) . ?
C18 C17 1.510(3) . ?
C9 H9 1.0000 . ?
C9 C11 1.527(3) . ?
C9 C7 1.522(3) . ?
C11 C12 1.387(3) . ?
C24 H24 0.9500 . ?
C24 C23 1.398(3) . ?
C17 H17 1.0000 . ?
C23 H23 0.9500 . ?
C4 C5 1.402(4) . ?
C2 C7 1.410(3) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C7 C6 1.390(4) . ?
C15 H15 0.9500 . ?
C15 C14 1.383(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C13 1.389(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.381(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.392(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 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
C16 O4 C17 116.79(17) . . ?
C21 O5 C25 104.74(19) . . ?
C6 O3 C10 118.9(2) . . ?
C2 O2 C1 117.7(2) . . ?
C22 O6 C25 104.39(18) . . ?
C4 O1 C8 118.1(2) . . ?
O6 C22 C21 109.7(2) . . ?
C23 C22 O6 128.3(2) . . ?
C23 C22 C21 121.9(2) . . ?
C4 C3 H3 120.3 . . ?
C4 C3 C2 119.5(2) . . ?
C2 C3 H3 120.3 . . ?
O4 C16 C11 123.7(2) . . ?
O4 C16 C15 115.9(2) . . ?
C15 C16 C11 120.4(2) . . ?
O5 C21 C22 109.4(2) . . ?
C20 C21 O5 128.7(2) . . ?
C20 C21 C22 121.9(2) . . ?
C20 C19 C17 119.3(2) . . ?
C24 C19 C20 120.1(2) . . ?
C24 C19 C17 120.2(2) . . ?
C21 C20 C19 117.4(2) . . ?
C21 C20 H20 121.3 . . ?
C19 C20 H20 121.3 . . ?
H18A C18 H18B 107.8 . . ?
C9 C18 H18A 109.0 . . ?
C9 C18 H18B 109.0 . . ?
C17 C18 H18A 109.0 . . ?
C17 C18 H18B 109.0 . . ?
C17 C18 C9 113.0(2) . . ?
C18 C9 H9 107.9 . . ?
C11 C9 C18 109.66(18) . . ?
C11 C9 H9 107.9 . . ?
C7 C9 C18 111.13(19) . . ?
C7 C9 H9 107.9 . . ?
C7 C9 C11 112.31(19) . . ?
C16 C11 C9 121.2(2) . . ?
C12 C11 C16 118.4(2) . . ?
C12 C11 C9 120.4(2) . . ?
C19 C24 H24 119.0 . . ?
C19 C24 C23 122.0(2) . . ?
C23 C24 H24 119.0 . . ?
O4 C17 C19 107.59(18) . . ?
O4 C17 C18 111.0(2) . . ?
O4 C17 H17 109.4 . . ?
C19 C17 C18 110.1(2) . . ?
C19 C17 H17 109.4 . . ?
C18 C17 H17 109.4 . . ?
C22 C23 C24 116.6(2) . . ?
C22 C23 H23 121.7 . . ?
C24 C23 H23 121.7 . . ?
O1 C4 C3 115.1(2) . . ?
O1 C4 C5 123.3(3) . . ?
C3 C4 C5 121.6(2) . . ?
O2 C2 C3 123.4(2) . . ?
O2 C2 C7 115.1(2) . . ?
C3 C2 C7 121.4(2) . . ?
O5 C25 H25A 110.1 . . ?
O5 C25 H25B 110.1 . . ?
O6 C25 O5 107.9(2) . . ?
O6 C25 H25A 110.1 . . ?
O6 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
C2 C7 C9 121.2(2) . . ?
C6 C7 C9 121.9(2) . . ?
C6 C7 C2 116.9(2) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 C16 120.8(2) . . ?
C14 C15 H15 119.6 . . ?
O2 C1 H1A 109.5 . . ?
O2 C1 H1B 109.5 . . ?
O2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C15 C14 H14 120.8 . . ?
C15 C14 C13 118.5(2) . . ?
C13 C14 H14 120.8 . . ?
C11 C12 H12 119.5 . . ?
C13 C12 C11 120.9(2) . . ?
C13 C12 H12 119.5 . . ?
C4 C5 H5 121.3 . . ?
C6 C5 C4 117.4(3) . . ?
C6 C5 H5 121.3 . . ?
O3 C6 C7 114.6(2) . . ?
O3 C6 C5 122.3(2) . . ?
C7 C6 C5 123.1(2) . . ?
O3 C10 H10A 109.5 . . ?
O3 C10 H10B 109.5 . . ?
O3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C13 Br1 120.45(17) . . ?
C12 C13 Br1 118.53(18) . . ?
C12 C13 C14 121.0(2) . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.756
_oxdiff_exptl_absorpt_empirical_full_min 0.583
####################################################################### 
# 
# 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_sjg-dsv-11-56_cu
_database_code_depnum_ccdc_archive 'CCDC 2097421'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;Indian Institute of Technology Bombay
India
;
_audit_update_record             
;
2021-07-16 deposited with the CCDC.	2022-02-21 downloaded from the CCDC.
;
_audit_creation_date             2021-01-22
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H12 O4)'
_chemical_formula_sum            'C32 H24 O8'
_chemical_formula_weight         536.51
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   20.0353(7)
_cell_length_b                   7.8785(2)
_cell_length_c                   31.1858(12)
_cell_angle_alpha                90
_cell_angle_beta                 97.267(4)
_cell_angle_gamma                90
_cell_volume                     4883.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5536
_cell_measurement_temperature    150
_cell_measurement_theta_max      72.6450
_cell_measurement_theta_min      2.8200
_shelx_estimated_absorpt_T_max   0.958
_shelx_estimated_absorpt_T_min   0.880
_exptl_absorpt_coefficient_mu    0.872
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.61685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (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_primary    colourless
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.108
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1231
_diffrn_reflns_av_unetI/netI     0.0902
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            20114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.139
_diffrn_reflns_theta_min         2.857
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -191.00 -11.00   1.00    4.00    -- -101.00   0.00 -36.00  180
  2  ω   -122.00  58.00   1.00    4.00    --  -32.00   0.00 -36.00  180
  3  ω   -115.00 -11.00   1.00    4.00    -- -101.00  72.00 108.00  104
  4  ω   -115.00 -11.00   1.00    4.00    -- -101.00  72.00 -36.00  104
  5  ω   -115.00 -15.00   1.00    4.00    -- -101.00  72.00-108.00  100
  6  ω   -111.00 -14.00   1.00    4.00    -- -101.00  72.00-180.00   97
  7  ω   -111.00 -14.00   1.00    4.00    -- -101.00  72.00  36.00   97
  8  ω    -66.00 -15.00   1.00    4.00    --  -32.00  72.00-108.00   51
  9  ω    -51.00 -17.00   1.00    4.00    --  -32.00  72.00  36.00   34
 10  ω   -191.00 -77.00   1.00    4.00    -- -101.00 -72.00 -36.00  114
 11  ω   -191.00 -77.00   1.00    4.00    -- -101.00 -72.00-108.00  114
 12  ω    -36.00  -6.00   1.00    4.00    --  -32.00 -72.00 108.00   30
 13  ω   -189.00-140.00   1.00    4.00    -- -101.00 -72.00-180.00   49
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'dtrek-CrysAlisPro-abstract goniometer imported rigaku-d*trek images'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0414176000
_diffrn_orient_matrix_UB_12      0.1266524000
_diffrn_orient_matrix_UB_13      0.0301977000
_diffrn_orient_matrix_UB_21      0.0562594000
_diffrn_orient_matrix_UB_22      -0.0048708000
_diffrn_orient_matrix_UB_23      -0.0294077000
_diffrn_orient_matrix_UB_31      -0.0334851000
_diffrn_orient_matrix_UB_32      0.1489004000
_diffrn_orient_matrix_UB_33      -0.0265647000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3275
_reflns_number_total             4792
_reflns_odcompleteness_completeness 97.60
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.98
_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 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.524
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         4792
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1109
_refine_ls_R_factor_gt           0.0745
_refine_ls_restrained_S_all      1.014
_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)+(0.1812P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2721
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Ternary CH refined with riding coordinates:
 C00R(H00R), C00U(H00U), C00W(H00W), C00X(H00X)
2.b Secondary CH2 refined with riding coordinates:
 C00V(H00C,H00D), C00Z(H00A,H00B), C012(H01C,H01D), C014(H01A,H01B)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00G(H00G), C00J(H00J), C00M(H00M), C00N(H00N), C00O(H00O),
 C00S(H00S), C00T(H00T), C00Y(H00Y), C010(H010), C011(H011), C013(H013)
;
_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 0.74429(11) 0.4805(3) 0.37406(7) 0.0335(5) Uani 1 1 d . . . . .
O002 O 0.63969(12) 0.6746(3) 0.49533(8) 0.0424(6) Uani 1 1 d . . . . .
O003 O 0.47762(11) 0.0244(3) 0.32156(7) 0.0368(5) Uani 1 1 d . . . . .
O004 O 0.46728(11) 0.0147(3) 0.43744(8) 0.0346(5) Uani 1 1 d . . . . .
O005 O 0.73303(12) 0.0222(3) 0.41395(9) 0.0431(6) Uani 1 1 d . . . . .
O006 O 0.58707(11) 0.4907(3) 0.29892(8) 0.0375(6) Uani 1 1 d . . . . .
O007 O 0.70226(12) 0.1203(3) 0.47839(8) 0.0442(6) Uani 1 1 d . . . . .
O008 O 0.53302(12) 0.5959(3) 0.46466(8) 0.0438(6) Uani 1 1 d . . . . .
C009 C 0.62403(15) 0.4501(3) 0.37555(11) 0.0317(7) Uani 1 1 d . . . . .
C00A C 0.53249(15) 0.0142(3) 0.42779(11) 0.0310(7) Uani 1 1 d . . . . .
C00B C 0.64313(16) 0.6005(4) 0.45575(11) 0.0324(7) Uani 1 1 d . . . . .
C00C C 0.54921(16) -0.0440(3) 0.38821(10) 0.0304(7) Uani 1 1 d . . . . .
C00D C 0.57916(16) 0.5525(4) 0.43763(11) 0.0338(7) Uani 1 1 d . . . . .
C00E C 0.68755(15) 0.5024(3) 0.39431(11) 0.0304(7) Uani 1 1 d . . . . .
C00F C 0.74082(15) 0.7399(4) 0.29583(10) 0.0333(7) Uani 1 1 d . . . . .
H00F H 0.7879 0.7335 0.3048 0.040 Uiso 1 1 calc R . . . .
C00G C 0.60455(17) 0.7570(4) 0.26798(11) 0.0381(7) Uani 1 1 d . . . . .
H00G H 0.5578 0.7619 0.2581 0.046 Uiso 1 1 calc R . . . .
C00H C 0.69985(14) 0.6056(3) 0.30498(10) 0.0282(6) Uani 1 1 d . . . . .
C00I C 0.41071(14) 0.1507(4) 0.37285(11) 0.0316(7) Uani 1 1 d . . . . .
C00J C 0.37357(15) 0.2912(4) 0.38374(12) 0.0350(7) Uani 1 1 d . . . . .
H00J H 0.3517 0.2880 0.4091 0.042 Uiso 1 1 calc R . . . .
C00K C 0.66346(15) 0.0146(3) 0.41311(11) 0.0311(7) Uani 1 1 d . . . . .
C00L C 0.63142(15) 0.6160(4) 0.29099(10) 0.0317(7) Uani 1 1 d . . . . .
C00M C 0.58079(15) 0.0737(4) 0.46082(11) 0.0333(7) Uani 1 1 d . . . . .
H00M H 0.5691 0.1124 0.4878 0.040 Uiso 1 1 calc R . . . .
C00N C 0.56821(15) 0.4779(4) 0.39791(11) 0.0332(7) Uani 1 1 d . . . . .
H00N H 0.5242 0.4456 0.3857 0.040 Uiso 1 1 calc R . . . .
C00O C 0.61708(16) -0.0457(4) 0.38089(11) 0.0330(7) Uani 1 1 d . . . . .
H00O H 0.6301 -0.0872 0.3546 0.040 Uiso 1 1 calc R . . . .
C00P C 0.64607(16) 0.0724(4) 0.45168(11) 0.0332(7) Uani 1 1 d . . . . .
C00Q C 0.44093(15) 0.1571(4) 0.33534(11) 0.0318(7) Uani 1 1 d . . . . .
C00R C 0.41613(16) -0.0056(4) 0.40070(11) 0.0342(7) Uani 1 1 d . . . . .
H00R H 0.3718 -0.0262 0.4114 0.041 Uiso 1 1 calc R . . . .
C00S C 0.69850(16) 0.5781(4) 0.43515(11) 0.0324(7) Uani 1 1 d . . . . .
H00S H 0.7421 0.6121 0.4478 0.039 Uiso 1 1 calc R . . . .
C00T C 0.43501(16) 0.3020(4) 0.30892(11) 0.0388(8) Uani 1 1 d . . . . .
H00T H 0.4555 0.3057 0.2831 0.047 Uiso 1 1 calc R . . . .
C00U C 0.49528(17) -0.1069(4) 0.35400(12) 0.0360(7) Uani 1 1 d . . . . .
H00U H 0.5126 -0.2084 0.3396 0.043 Uiso 1 1 calc R . . . .
C00V C 0.43334(17) -0.1580(4) 0.37446(12) 0.0384(8) Uani 1 1 d . . . . .
H00C H 0.3956 -0.1857 0.3519 0.046 Uiso 1 1 calc R . . . .
H00D H 0.4430 -0.2584 0.3933 0.046 Uiso 1 1 calc R . . . .
C00W C 0.72978(16) 0.4499(4) 0.32826(11) 0.0339(7) Uani 1 1 d . . . . .
H00W H 0.7727 0.4210 0.3167 0.041 Uiso 1 1 calc R . . . .
C00X C 0.61517(17) 0.3676(4) 0.33185(11) 0.0355(7) Uani 1 1 d . . . . .
H00X H 0.5833 0.2701 0.3322 0.043 Uiso 1 1 calc R . . . .
C00Y C 0.36839(16) 0.4347(4) 0.35798(12) 0.0386(8) Uani 1 1 d . . . . .
H00Y H 0.3436 0.5301 0.3659 0.046 Uiso 1 1 calc R . . . .
C00Z C 0.68167(17) 0.3027(4) 0.31971(12) 0.0389(8) Uani 1 1 d . . . . .
H00A H 0.6976 0.2035 0.3376 0.047 Uiso 1 1 calc R . . . .
H00B H 0.6771 0.2693 0.2889 0.047 Uiso 1 1 calc R . . . .
C010 C 0.71492(18) 0.8814(4) 0.27409(11) 0.0389(8) Uani 1 1 d . . . . .
H010 H 0.7437 0.9730 0.2690 0.047 Uiso 1 1 calc R . . . .
C011 C 0.39879(17) 0.4395(4) 0.32127(12) 0.0409(8) Uani 1 1 d . . . . .
H011 H 0.3951 0.5388 0.3039 0.049 Uiso 1 1 calc R . . . .
C012 C 0.75507(16) 0.1203(4) 0.45130(13) 0.0411(8) Uani 1 1 d . . . . .
H01C H 0.7650 0.2379 0.4429 0.049 Uiso 1 1 calc R . . . .
H01D H 0.7965 0.0706 0.4670 0.049 Uiso 1 1 calc R . . . .
C013 C 0.64639(19) 0.8906(4) 0.25949(12) 0.0408(8) Uani 1 1 d . . . . .
H013 H 0.6284 0.9873 0.2439 0.049 Uiso 1 1 calc R . . . .
C014 C 0.57188(19) 0.6533(5) 0.50341(13) 0.0482(9) Uani 1 1 d . . . . .
H01A H 0.5538 0.7624 0.5126 0.058 Uiso 1 1 calc R . . . .
H01B H 0.5697 0.5692 0.5268 0.058 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
O001 C00E 1.379(3) . ?
O001 C00W 1.441(4) . ?
O002 C00B 1.375(4) . ?
O002 C014 1.423(4) . ?
O003 C00Q 1.378(4) . ?
O003 C00U 1.459(4) . ?
O004 C00A 1.377(4) . ?
O004 C00R 1.446(4) . ?
O005 C00K 1.392(4) . ?
O005 C012 1.421(4) . ?
O006 C00L 1.372(4) . ?
O006 C00X 1.472(4) . ?
O007 C00P 1.366(4) . ?
O007 C012 1.435(4) . ?
O008 C00D 1.371(4) . ?
O008 C014 1.426(5) . ?
C009 C00E 1.394(4) . ?
C009 C00N 1.408(4) . ?
C009 C00X 1.500(5) . ?
C00A C00C 1.396(4) . ?
C00A C00M 1.402(5) . ?
C00B C00D 1.386(5) . ?
C00B C00S 1.362(4) . ?
C00C C00O 1.407(4) . ?
C00C C00U 1.503(5) . ?
C00D C00N 1.364(5) . ?
C00E C00S 1.399(5) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.391(4) . ?
C00F C010 1.372(5) . ?
C00G H00G 0.9500 . ?
C00G C00L 1.393(5) . ?
C00G C013 1.392(5) . ?
C00H C00L 1.388(4) . ?
C00H C00W 1.510(4) . ?
C00I C00J 1.400(4) . ?
C00I C00Q 1.384(4) . ?
C00I C00R 1.503(4) . ?
C00J H00J 0.9500 . ?
C00J C00Y 1.383(5) . ?
C00K C00O 1.365(5) . ?
C00K C00P 1.371(4) . ?
C00M H00M 0.9500 . ?
C00M C00P 1.373(4) . ?
C00N H00N 0.9500 . ?
C00O H00O 0.9500 . ?
C00Q C00T 1.404(4) . ?
C00R H00R 1.0000 . ?
C00R C00V 1.517(4) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C011 1.385(5) . ?
C00U H00U 1.0000 . ?
C00U C00V 1.520(4) . ?
C00V H00C 0.9900 . ?
C00V H00D 0.9900 . ?
C00W H00W 1.0000 . ?
C00W C00Z 1.510(4) . ?
C00X H00X 1.0000 . ?
C00X C00Z 1.519(4) . ?
C00Y H00Y 0.9500 . ?
C00Y C011 1.364(5) . ?
C00Z H00A 0.9900 . ?
C00Z H00B 0.9900 . ?
C010 H010 0.9500 . ?
C010 C013 1.393(5) . ?
C011 H011 0.9500 . ?
C012 H01C 0.9900 . ?
C012 H01D 0.9900 . ?
C013 H013 0.9500 . ?
C014 H01A 0.9900 . ?
C014 H01B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C00E O001 C00W 113.6(2) . . ?
C00B O002 C014 105.4(3) . . ?
C00Q O003 C00U 114.5(2) . . ?
C00A O004 C00R 115.0(3) . . ?
C00K O005 C012 104.2(2) . . ?
C00L O006 C00X 113.6(2) . . ?
C00P O007 C012 104.7(3) . . ?
C00D O008 C014 105.2(3) . . ?
C00E C009 C00N 119.1(3) . . ?
C00E C009 C00X 120.4(3) . . ?
C00N C009 C00X 120.5(3) . . ?
O004 C00A C00C 122.3(3) . . ?
O004 C00A C00M 115.1(3) . . ?
C00C C00A C00M 122.6(3) . . ?
O002 C00B C00D 109.5(3) . . ?
C00S C00B O002 127.9(3) . . ?
C00S C00B C00D 122.6(3) . . ?
C00A C00C C00O 119.4(3) . . ?
C00A C00C C00U 120.3(3) . . ?
C00O C00C C00U 120.3(3) . . ?
O008 C00D C00B 110.0(3) . . ?
C00N C00D O008 128.5(3) . . ?
C00N C00D C00B 121.5(3) . . ?
O001 C00E C009 122.2(3) . . ?
O001 C00E C00S 115.3(3) . . ?
C009 C00E C00S 122.5(3) . . ?
C00H C00F H00F 119.2 . . ?
C010 C00F H00F 119.2 . . ?
C010 C00F C00H 121.5(3) . . ?
C00L C00G H00G 120.1 . . ?
C013 C00G H00G 120.1 . . ?
C013 C00G C00L 119.9(3) . . ?
C00F C00H C00W 120.5(3) . . ?
C00L C00H C00F 118.4(3) . . ?
C00L C00H C00W 121.0(3) . . ?
C00J C00I C00R 120.6(3) . . ?
C00Q C00I C00J 118.6(3) . . ?
C00Q C00I C00R 120.7(3) . . ?
C00I C00J H00J 119.7 . . ?
C00Y C00J C00I 120.6(3) . . ?
C00Y C00J H00J 119.7 . . ?
C00O C00K O005 128.0(3) . . ?
C00O C00K C00P 122.4(3) . . ?
C00P C00K O005 109.5(3) . . ?
O006 C00L C00G 116.7(3) . . ?
O006 C00L C00H 122.5(3) . . ?
C00H C00L C00G 120.7(3) . . ?
C00A C00M H00M 122.2 . . ?
C00P C00M C00A 115.6(3) . . ?
C00P C00M H00M 122.2 . . ?
C009 C00N H00N 121.0 . . ?
C00D C00N C009 118.0(3) . . ?
C00D C00N H00N 121.0 . . ?
C00C C00O H00O 121.3 . . ?
C00K C00O C00C 117.3(3) . . ?
C00K C00O H00O 121.3 . . ?
O007 C00P C00K 110.2(3) . . ?
O007 C00P C00M 127.2(3) . . ?
C00K C00P C00M 122.6(3) . . ?
O003 C00Q C00I 122.9(3) . . ?
O003 C00Q C00T 116.3(3) . . ?
C00I C00Q C00T 120.8(3) . . ?
O004 C00R C00I 111.1(2) . . ?
O004 C00R H00R 108.9 . . ?
O004 C00R C00V 109.2(3) . . ?
C00I C00R H00R 108.9 . . ?
C00I C00R C00V 110.0(3) . . ?
C00V C00R H00R 108.9 . . ?
C00B C00S C00E 116.2(3) . . ?
C00B C00S H00S 121.9 . . ?
C00E C00S H00S 121.9 . . ?
C00Q C00T H00T 120.6 . . ?
C011 C00T C00Q 118.8(3) . . ?
C011 C00T H00T 120.6 . . ?
O003 C00U C00C 110.4(2) . . ?
O003 C00U H00U 108.9 . . ?
O003 C00U C00V 109.9(3) . . ?
C00C C00U H00U 108.9 . . ?
C00C C00U C00V 109.9(3) . . ?
C00V C00U H00U 108.9 . . ?
C00R C00V C00U 105.7(2) . . ?
C00R C00V H00C 110.6 . . ?
C00R C00V H00D 110.6 . . ?
C00U C00V H00C 110.6 . . ?
C00U C00V H00D 110.6 . . ?
H00C C00V H00D 108.7 . . ?
O001 C00W C00H 111.0(2) . . ?
O001 C00W H00W 108.7 . . ?
O001 C00W C00Z 110.3(3) . . ?
C00H C00W H00W 108.7 . . ?
C00H C00W C00Z 109.5(3) . . ?
C00Z C00W H00W 108.7 . . ?
O006 C00X C009 109.8(2) . . ?
O006 C00X H00X 109.0 . . ?
O006 C00X C00Z 108.6(3) . . ?
C009 C00X H00X 109.0 . . ?
C009 C00X C00Z 111.4(3) . . ?
C00Z C00X H00X 109.0 . . ?
C00J C00Y H00Y 120.0 . . ?
C011 C00Y C00J 120.1(3) . . ?
C011 C00Y H00Y 120.0 . . ?
C00W C00Z C00X 104.9(2) . . ?
C00W C00Z H00A 110.8 . . ?
C00W C00Z H00B 110.8 . . ?
C00X C00Z H00A 110.8 . . ?
C00X C00Z H00B 110.8 . . ?
H00A C00Z H00B 108.8 . . ?
C00F C010 H010 120.0 . . ?
C00F C010 C013 120.0(3) . . ?
C013 C010 H010 120.0 . . ?
C00T C011 H011 119.4 . . ?
C00Y C011 C00T 121.1(3) . . ?
C00Y C011 H011 119.4 . . ?
O005 C012 O007 107.9(2) . . ?
O005 C012 H01C 110.1 . . ?
O005 C012 H01D 110.1 . . ?
O007 C012 H01C 110.1 . . ?
O007 C012 H01D 110.1 . . ?
H01C C012 H01D 108.4 . . ?
C00G C013 C010 119.4(3) . . ?
C00G C013 H013 120.3 . . ?
C010 C013 H013 120.3 . . ?
O002 C014 O008 108.6(3) . . ?
O002 C014 H01A 110.0 . . ?
O002 C014 H01B 110.0 . . ?
O008 C014 H01A 110.0 . . ?
O008 C014 H01B 110.0 . . ?
H01A C014 H01B 108.4 . . ?

_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.517
_oxdiff_exptl_absorpt_empirical_full_min 0.397
