# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 2301568'
loop_
_audit_author_name
_audit_author_address
'RASMITA BARIK'
;IIT KHARAGPUR
India
;
_audit_update_record             
;
2023-10-16 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C15 H24 O2'
_chemical_formula_weight         236.4
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

#=======================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2xab;2ybc;2zac'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z

_cell_length_a                   6.0794(2)
_cell_length_b                   13.0587(4)
_cell_length_c                   17.7262(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1407.27(8)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
? ? ? ? ? ? ? ? ? ? ?

_cell_formula_units_Z            4

_cell_measurement_reflns_used    6094
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      26.78
_cell_measurement_temperature    296(2)
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.1156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             520

_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_description       Cuboid
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            White
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_correction_T_min  0.7066
_exptl_absorpt_correction_T_max  0.7455
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

#=======================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      296(2)
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker Photon III'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'Bruker Photon III'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            17469
_diffrn_reflns_theta_min         2.78
_diffrn_reflns_theta_max         27.1
_diffrn_reflns_theta_full        27.1
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measured_fraction_theta_full 0.99
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

#=======================================================================

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             3092
_reflns_number_gt                2640
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_gt          0.0543
_refine_ls_R_factor_all          0.0553
_refine_ls_wR_factor_ref         0.0552
_refine_ls_goodness_of_fit_ref   2.51
_refine_ls_goodness_of_fit_gt    2.68
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         3092
_refine_ls_number_parameters     154
_refine_ls_number_restraints     0
_refine_ls_number_constraints    92
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_shift/su_max          0.0489
_refine_ls_shift/su_mean         0.0102
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_extinction_coef       27000(6000)
_refine_ls_extinction_expression ?
_refine_ls_abs_structure_details 
;  1293 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   ?
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5645(3) 0.49426(15) 0.26438(9) Uani 0.0519(6) 4 1 d . . .
H1c1 H 0.497304 0.476976 0.217056 Uiso 0.0623 4 1 d . . .
H2c1 H 0.712975 0.470079 0.259571 Uiso 0.0623 4 1 d . . .
C2 C 0.4512(3) 0.43723(14) 0.32694(10) Uani 0.0470(6) 4 1 d . . .
H1c2 H 0.293375 0.436285 0.325967 Uiso 0.0564 4 1 d . . .
C3 C 0.5482(3) 0.38803(13) 0.38345(10) Uani 0.0461(6) 4 1 d . . .
C3a C 0.7936(4) 0.37278(18) 0.38920(13) Uani 0.0666(8) 4 1 d . . .
H1c3a H 0.823546 0.308493 0.41338 Uiso 0.0799 4 1 d . . .
H2c3a H 0.856706 0.372783 0.339563 Uiso 0.0799 4 1 d . . .
H3c3a H 0.856642 0.427358 0.418334 Uiso 0.0799 4 1 d . . .
C4 C 0.4207(3) 0.34613(13) 0.44976(10) Uani 0.0518(6) 4 1 d . . .
H1c4 H 0.471132 0.278173 0.461055 Uiso 0.0621 4 1 d . . .
H2c4 H 0.267966 0.340862 0.436596 Uiso 0.0621 4 1 d . . .
C5 C 0.4455(4) 0.41397(13) 0.51991(10) Uani 0.0498(6) 4 1 d . . .
H1c5 H 0.41043 0.374866 0.564162 Uiso 0.0598 4 1 d . . .
H2c5 H 0.597119 0.432779 0.526011 Uiso 0.0598 4 1 d . . .
C6 C 0.3039(3) 0.51038(14) 0.51784(10) Uani 0.0452(6) 4 1 d . . .
H1c6 H 0.269027 0.52482 0.4661 Uiso 0.0542 4 1 d . . .
O6a O 0.1118(3) 0.48961(14) 0.56241(8) Uani 0.0659(6) 4 1 d . . .
H1o6a H 0.029(5) 0.535(2) 0.5540(16) Uiso 0.089(10) 4 1 d . . .
C7 C 0.4195(4) 0.60832(14) 0.54569(10) Uani 0.0482(6) 4 1 d . . .
H1c7 H 0.313447 0.662758 0.547259 Uiso 0.0579 4 1 d . . .
C7a C 0.5013(4) 0.59994(18) 0.62697(11) Uani 0.0685(9) 4 1 d . . .
H1c7a H 0.384701 0.575085 0.658554 Uiso 0.0822 4 1 d . . .
H2c7a H 0.623272 0.553311 0.629068 Uiso 0.0822 4 1 d . . .
H3c7a H 0.547501 0.666167 0.644356 Uiso 0.0822 4 1 d . . .
C8 C 0.5978(3) 0.63751(13) 0.49057(10) Uani 0.0458(6) 4 1 d . . .
O8a O 0.7940(3) 0.63781(11) 0.50735(8) Uiso 0.0623(4) 4 1 d . . .
C9 C 0.5240(3) 0.65657(13) 0.41234(10) Uani 0.0435(6) 4 1 d . . .
H1c9 H 0.383488 0.688313 0.404289 Uiso 0.0522 4 1 d . . .
C10 C 0.6440(3) 0.63156(13) 0.35332(10) Uani 0.0441(6) 4 1 d . . .
H1c10 H 0.799225 0.62458 0.361814 Uiso 0.053 4 1 d . . .
C11 C 0.5655(3) 0.61273(14) 0.27425(9) Uani 0.0465(6) 4 1 d . . .
C11a C 0.3358(4) 0.65574(19) 0.26054(11) Uani 0.0645(8) 4 1 d . . .
H1c11a H 0.292698 0.64236 0.209379 Uiso 0.0774 4 1 d . . .
H2c11a H 0.233432 0.623654 0.29434 Uiso 0.0774 4 1 d . . .
H3c11a H 0.336559 0.728292 0.269275 Uiso 0.0774 4 1 d . . .
C11b C 0.7235(4) 0.65936(19) 0.21607(12) Uani 0.0653(8) 4 1 d . . .
H1c11b H 0.676301 0.641063 0.16617 Uiso 0.0783 4 1 d . . .
H2c11b H 0.723602 0.732559 0.221078 Uiso 0.0783 4 1 d . . .
H3c11b H 0.869277 0.633616 0.224574 Uiso 0.0783 4 1 d . . .


loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


#=======================================================================

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 H1c1 . . 0.9601 ?
C1 H2c1 . . 0.9602 ?
C1 C2 . . 1.503(2) ?
C1 C11 . . 1.5560(19) ?
C2 H1c2 . . 0.9597 ?
C2 C3 . . 1.328(2) ?
C3 C3a . . 1.509(3) ?
C3 C4 . . 1.512(2) ?
C3a H1c3a . . 0.9602 ?
C3a H2c3a . . 0.9599 ?
C3a H3c3a . . 0.9598 ?
C4 H1c4 . . 0.9595 ?
C4 H2c4 . . 0.96 ?
C4 C5 . . 1.534(2) ?
C5 H1c5 . . 0.9603 ?
C5 H2c5 . . 0.9599 ?
C5 C6 . . 1.526(2) ?
C6 H1c6 . . 0.9593 ?
C6 O6a . . 1.436(2) ?
C6 C7 . . 1.540(2) ?
O6a H1o6a . . 0.79(3) ?
C7 H1c7 . . 0.9603 ?
C7 C7a . . 1.528(3) ?
C7 C8 . . 1.508(3) ?
C7a H1c7a . . 0.9593 ?
C7a H2c7a . . 0.9599 ?
C7a H3c7a . . 0.9604 ?
C8 O8a . . 1.229(3) ?
C8 C9 . . 1.480(2) ?
C9 H1c9 . . 0.9599 ?
C9 C10 . . 1.316(2) ?
C10 H1c10 . . 0.9601 ?
C10 C11 . . 1.501(2) ?
C11 C11a . . 1.525(3) ?
C11 C11b . . 1.535(3) ?
C11a H1c11a . . 0.9593 ?
C11a H2c11a . . 0.9603 ?
C11a H3c11a . . 0.9606 ?
C11b H1c11b . . 0.9607 ?
C11b H2c11b . . 0.9594 ?
C11b H3c11b . . 0.9599 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
H1c1 C1 H2c1 . . . 104.17 ?
H1c1 C1 C2 . . . 109.41 ?
H1c1 C1 C11 . . . 109.51 ?
H2c1 C1 C2 . . . 109.44 ?
H2c1 C1 C11 . . . 109.49 ?
C2 C1 C11 . . . 114.32(13) ?
C1 C2 H1c2 . . . 116.85 ?
C1 C2 C3 . . . 126.35(17) ?
H1c2 C2 C3 . . . 116.8 ?
C2 C3 C3a . . . 123.66(17) ?
C2 C3 C4 . . . 122.32(17) ?
C3a C3 C4 . . . 113.98(15) ?
C3 C3a H1c3a . . . 109.45 ?
C3 C3a H2c3a . . . 109.44 ?
C3 C3a H3c3a . . . 109.51 ?
H1c3a C3a H2c3a . . . 109.46 ?
H1c3a C3a H3c3a . . . 109.47 ?
H2c3a C3a H3c3a . . . 109.5 ?
C3 C4 H1c4 . . . 109.43 ?
C3 C4 H2c4 . . . 109.38 ?
C3 C4 C5 . . . 111.78(13) ?
H1c4 C4 H2c4 . . . 107.09 ?
H1c4 C4 C5 . . . 109.54 ?
H2c4 C4 C5 . . . 109.5 ?
C4 C5 H1c5 . . . 109.42 ?
C4 C5 H2c5 . . . 109.48 ?
C4 C5 C6 . . . 113.69(16) ?
H1c5 C5 H2c5 . . . 104.89 ?
H1c5 C5 C6 . . . 109.5 ?
H2c5 C5 C6 . . . 109.5 ?
C5 C6 H1c6 . . . 108.06 ?
C5 C6 O6a . . . 106.82(13) ?
C5 C6 C7 . . . 114.81(16) ?
H1c6 C6 O6a . . . 112.54 ?
H1c6 C6 C7 . . . 104.16 ?
O6a C6 C7 . . . 110.56(14) ?
C6 O6a H1o6a . . . 106(2) ?
C6 C7 H1c7 . . . 108.51 ?
C6 C7 C7a . . . 113.05(15) ?
C6 C7 C8 . . . 109.26(14) ?
H1c7 C7 C7a . . . 104.15 ?
H1c7 C7 C8 . . . 108.3 ?
C7a C7 C8 . . . 113.26(19) ?
C7 C7a H1c7a . . . 109.49 ?
C7 C7a H2c7a . . . 109.44 ?
C7 C7a H3c7a . . . 109.42 ?
H1c7a C7a H2c7a . . . 109.54 ?
H1c7a C7a H3c7a . . . 109.49 ?
H2c7a C7a H3c7a . . . 109.45 ?
C7 C8 O8a . . . 122.81(17) ?
C7 C8 C9 . . . 115.60(16) ?
O8a C8 C9 . . . 121.35(16) ?
C8 C9 H1c9 . . . 118.77 ?
C8 C9 C10 . . . 122.37(16) ?
H1c9 C9 C10 . . . 118.86 ?
C9 C10 H1c10 . . . 116.33 ?
C9 C10 C11 . . . 127.33(17) ?
H1c10 C10 C11 . . . 116.34 ?
C1 C11 C10 . . . 105.64(12) ?
C1 C11 C11a . . . 110.14(16) ?
C1 C11 C11b . . . 108.76(15) ?
C10 C11 C11a . . . 112.33(14) ?
C10 C11 C11b . . . 111.26(15) ?
C11a C11 C11b . . . 108.63(15) ?
C11 C11a H1c11a . . . 109.53 ?
C11 C11a H2c11a . . . 109.46 ?
C11 C11a H3c11a . . . 109.46 ?
H1c11a C11a H2c11a . . . 109.51 ?
H1c11a C11a H3c11a . . . 109.48 ?
H2c11a C11a H3c11a . . . 109.39 ?
C11 C11b H1c11b . . . 109.43 ?
C11 C11b H2c11b . . . 109.52 ?
C11 C11b H3c11b . . . 109.47 ?
H1c11b C11b H2c11b . . . 109.46 ?
H1c11b C11b H3c11b . . . 109.42 ?
H2c11b C11b H3c11b . . . 109.53 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O6a H1o6a O8a . . 1_455 0.79(3) 2.13(3) 2.904(2) 166(3) ?


####################################################################### 
# 
# 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_sn_rb_r1673_pj_13oct
_database_code_depnum_ccdc_archive 'CCDC 2305842'
loop_
_audit_author_name
_audit_author_address
'RASMITA BARIK'
;IIT KHARAGPUR
India
;
_audit_update_record             
;
2023-11-05 deposited with the CCDC.	2024-04-04 downloaded from the CCDC.
;
_audit_creation_date             2023-10-13
_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         'C16 H26 O3'
_chemical_formula_sum            'C16 H26 O3'
_chemical_formula_weight         266.37
_chemical_absolute_configuration ?
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.7763(12)
_cell_length_b                   14.2275(14)
_cell_length_c                   12.0706(16)
_cell_angle_alpha                90
_cell_angle_beta                 107.436(14)
_cell_angle_gamma                90
_cell_volume                     1601.8(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6201
_cell_measurement_temperature    297.6(6)
_cell_measurement_theta_max      31.2050
_cell_measurement_theta_min      2.1710
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.95a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       ?
_exptl_crystal_F_000             584
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2346
_diffrn_reflns_av_unetI/netI     0.2864
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            110246
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.781
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         38.284
_diffrn_reflns_theta_min         1.768
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      297.6(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  φ    -10.27 348.73   1.00    5.00  73.22 -17.64  31.50    --   359
  2  ω    -67.13  -0.13   1.00    5.00    --  -17.64  94.56 145.16   67
  3  ω    -67.13  -0.13   1.00    5.00    --  -17.64  94.56   1.16   67
  4  ω    -67.13  -0.13   1.00    5.00    --  -17.64  94.56-142.84   67
  5  ω   -113.30  10.70   1.00    5.00    --  -17.64 -59.25 173.08  124
  6  ω   -113.30  10.70   1.00    5.00    --  -17.64 -59.25 -33.92  124
  7  ω    -67.13  -0.13   1.00    5.00    --  -17.64  94.56  73.16   67
  8  φ   -339.92  19.08   1.00    5.00  11.45 -17.64 -59.25    --   359
  9  ω    -75.95   0.05   1.00    5.00    --  -26.47  94.56 -34.84   76
 10  ω   -113.30  10.70   1.00    5.00    --  -17.64 -59.25  71.08  124
 11  ω    -58.31  -0.31   1.00    5.00    --   -8.82  94.56 -34.84   58
 12  φ   -349.73   9.27   1.00    5.00   4.74 -17.64 -31.50    --   359
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0211410000
_diffrn_orient_matrix_UB_12      -0.0400541000
_diffrn_orient_matrix_UB_13      -0.0361062000
_diffrn_orient_matrix_UB_21      -0.0723464000
_diffrn_orient_matrix_UB_22      0.0151237000
_diffrn_orient_matrix_UB_23      -0.0151937000
_diffrn_orient_matrix_UB_31      0.0097171000
_diffrn_orient_matrix_UB_32      0.0255598000
_diffrn_orient_matrix_UB_33      -0.0475555000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.843
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.737
_reflns_number_gt                3620
_reflns_number_total             13876
_reflns_odcompleteness_completeness 82.29
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     38.19
_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 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.95a (Rigaku OD, 2021)'
_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         0.549
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.095
_refine_ls_abs_structure_details 
;
 Flack x determined using 1023 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.7(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         13876
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.4427
_refine_ls_R_factor_gt           0.1640
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3375
_refine_ls_wR_factor_ref         0.4664
_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:
 C00C(H00V), C00E(H00E), C00G(H00G), C00J(H00J), C00K(H00Y), C00N(H00)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00W,H00X), C00O(H00A,H00B), C00P(H1,H), C00Q(H00C,H00D), C00R(H2,HA),
 C00Y(H00S,H00T)
2.c Aromatic/amide H refined with riding coordinates:
 C00A(H00U), C00F(H00F), C00I(H00I), C00L(H00Z)
2.d Idealised Me refined as rotating group:
 C00S(H00H,H00K,H00L), C00T(H3,HB,HC), C00U(H00M,H00N,H00O), C00V(H4,HD,HE),
 C00W(H5,HF,HG), C00X(H00P,H00Q,H00R), C00Z(H6,HH,HI), C010(H01A,H01B,H01C),
 C011(H01D,H01E,H01F), C012(H01G,H01H,H01I)
;
_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 0.5990(8) 0.3671(5) 1.0884(5) 0.097(2) Uani 1 1 d . . . . .
O002 O 0.5859(7) 0.6337(4) 0.2079(5) 0.0806(17) Uani 1 1 d . . . . .
O003 O 0.5937(9) 0.4042(6) 0.6402(6) 0.111(3) Uani 1 1 d . . . . .
C004 C 0.5948(10) 0.3798(6) 0.5458(7) 0.068(2) Uani 1 1 d . . . . .
O005 O 0.9168(7) 0.6411(6) 1.0390(7) 0.106(2) Uani 1 1 d . . . . .
C006 C 0.6630(11) 0.3893(6) 0.9965(6) 0.078(3) Uani 1 1 d . . . . .
O007 O 0.8887(8) 0.3550(6) 0.4048(7) 0.108(2) Uani 1 1 d . . . . .
O008 O 0.5890(10) 0.6314(7) 0.6656(7) 0.121(3) Uani 1 1 d . . . . .
C009 C 0.6062(10) 0.6389(6) 0.7635(8) 0.071(2) Uani 1 1 d . . . . .
C00A C 0.4056(10) 0.4773(6) 0.4282(7) 0.071(2) Uani 1 1 d . . . . .
H00U H 0.425221 0.517657 0.491643 0.085 Uiso 1 1 calc R . . . .
C00B C 0.6500(10) 0.6126(6) 0.3292(7) 0.074(2) Uani 1 1 d . . . . .
C00C C 0.5170(10) 0.5708(7) 0.2659(7) 0.075(2) Uani 1 1 d . . . . .
H00V H 0.527964 0.504955 0.246276 0.090 Uiso 1 1 calc R . . . .
C00D C 0.8067(9) 0.4954(6) 0.4600(7) 0.069(2) Uani 1 1 d . . . . .
H00W H 0.748444 0.518974 0.506335 0.083 Uiso 1 1 calc R . . . .
H00X H 0.906147 0.498344 0.507408 0.083 Uiso 1 1 calc R . . . .
C00E C 0.5313(11) 0.4369(7) 1.0024(7) 0.080(3) Uani 1 1 d . . . . .
H00E H 0.547079 0.501602 1.031105 0.095 Uiso 1 1 calc R . . . .
C00F C 0.4190(11) 0.5409(8) 0.7928(7) 0.084(3) Uani 1 1 d . . . . .
H00F H 0.434851 0.504583 0.733719 0.101 Uiso 1 1 calc R . . . .
C00G C 0.7511(10) 0.6687(7) 0.8476(9) 0.085(3) Uani 1 1 d . . . . .
H00G H 0.739383 0.733359 0.871417 0.102 Uiso 1 1 calc R . . . .
C00H C 0.2981(8) 0.5117(7) 0.3186(7) 0.070(2) Uani 1 1 d . . . . .
C00I C 0.4940(9) 0.6204(7) 0.8176(8) 0.080(2) Uani 1 1 d . . . . .
H00I H 0.475078 0.663622 0.868943 0.096 Uiso 1 1 calc R . . . .
C00J C 0.7917(9) 0.6090(6) 0.9581(8) 0.077(2) Uani 1 1 d . . . . .
H00J H 0.713463 0.612425 0.993127 0.092 Uiso 1 1 calc R . . . .
C00K C 0.7672(9) 0.3931(6) 0.4292(7) 0.072(2) Uani 1 1 d . . . . .
H00Y H 0.686248 0.391479 0.357862 0.086 Uiso 1 1 calc R . . . .
C00L C 0.4739(11) 0.3983(6) 0.4446(9) 0.082(3) Uani 1 1 d . . . . .
H00Z H 0.444096 0.351305 0.389013 0.099 Uiso 1 1 calc R . . . .
C00M C 0.3130(10) 0.5028(7) 0.8475(9) 0.085(3) Uani 1 1 d . . . . .
C00N C 0.7257(10) 0.3371(6) 0.5234(8) 0.077(2) Uani 1 1 d . . . . .
H00 H 0.698393 0.273951 0.492054 0.092 Uiso 1 1 calc R . . . .
C00O C 0.8196(10) 0.5054(5) 0.9380(7) 0.067(2) Uani 1 1 d . . . . .
H00A H 0.752987 0.485557 0.864713 0.081 Uiso 1 1 calc R . . . .
H00B H 0.915770 0.499269 0.931604 0.081 Uiso 1 1 calc R . . . .
C00P C 0.3674(11) 0.5927(7) 0.2686(8) 0.084(3) Uani 1 1 d . . . . .
H1 H 0.307736 0.606325 0.190309 0.100 Uiso 1 1 calc R . . . .
H H 0.370090 0.648591 0.315195 0.100 Uiso 1 1 calc R . . . .
C00Q C 0.8046(11) 0.4403(7) 1.0330(8) 0.085(3) Uani 1 1 d . . . . .
H00C H 0.882085 0.394900 1.051161 0.102 Uiso 1 1 calc R . . . .
H00D H 0.811829 0.476605 1.102565 0.102 Uiso 1 1 calc R . . . .
C00R C 0.7871(10) 0.5586(7) 0.3569(8) 0.082(3) Uani 1 1 d . . . . .
H2 H 0.866774 0.602301 0.372394 0.098 Uiso 1 1 calc R . . . .
HA H 0.787992 0.520998 0.290089 0.098 Uiso 1 1 calc R . . . .
C00S C 0.6594(14) 0.3102(7) 0.9142(9) 0.101(3) Uani 1 1 d . . . . .
H00H H 0.735393 0.266856 0.948848 0.152 Uiso 1 1 calc GR . . . .
H00K H 0.671589 0.334624 0.843606 0.152 Uiso 1 1 calc GR . . . .
H00L H 0.568866 0.278383 0.897243 0.152 Uiso 1 1 calc GR . . . .
C00T C 0.6525(13) 0.6958(8) 0.4081(9) 0.098(3) Uani 1 1 d . . . . .
H3 H 0.733128 0.735107 0.410488 0.147 Uiso 1 1 calc GR . . . .
HB H 0.660525 0.673667 0.484931 0.147 Uiso 1 1 calc GR . . . .
HC H 0.565568 0.731185 0.378896 0.147 Uiso 1 1 calc GR . . . .
C00U C 0.8654(13) 0.6714(9) 0.7863(12) 0.121(4) Uani 1 1 d . . . . .
H00M H 0.891408 0.608306 0.772607 0.181 Uiso 1 1 calc GR . . . .
H00N H 0.948338 0.703811 0.833965 0.181 Uiso 1 1 calc GR . . . .
H00O H 0.829048 0.703592 0.713522 0.181 Uiso 1 1 calc GR . . . .
C00V C 0.1713(13) 0.5551(10) 0.3495(14) 0.130(5) Uani 1 1 d . . . . .
H4 H 0.115241 0.506098 0.369378 0.195 Uiso 1 1 calc GR . . . .
HD H 0.112747 0.589650 0.284126 0.195 Uiso 1 1 calc GR . . . .
HE H 0.206077 0.596721 0.414467 0.195 Uiso 1 1 calc GR . . . .
C00W C 0.2455(13) 0.4368(9) 0.2278(9) 0.109(4) Uani 1 1 d . . . . .
H5 H 0.320803 0.420170 0.195612 0.164 Uiso 1 1 calc GR . . . .
HF H 0.164684 0.460170 0.167309 0.164 Uiso 1 1 calc GR . . . .
HG H 0.217275 0.382387 0.262599 0.164 Uiso 1 1 calc GR . . . .
C00X C 0.2712(12) 0.5778(9) 0.9270(10) 0.102(3) Uani 1 1 d . . . . .
H00P H 0.354261 0.593844 0.990171 0.153 Uiso 1 1 calc GR . . . .
H00Q H 0.198689 0.552343 0.957282 0.153 Uiso 1 1 calc GR . . . .
H00R H 0.234958 0.633114 0.882308 0.153 Uiso 1 1 calc GR . . . .
C00Y C 0.3898(12) 0.4199(9) 0.9280(10) 0.104(3) Uani 1 1 d . . . . .
H00S H 0.330520 0.401811 0.976140 0.124 Uiso 1 1 calc R . . . .
H00T H 0.393601 0.366513 0.879023 0.124 Uiso 1 1 calc R . . . .
C00Z C 0.8492(13) 0.3250(8) 0.6356(10) 0.107(3) Uani 1 1 d . . . . .
H6 H 0.882589 0.385643 0.667079 0.161 Uiso 1 1 calc GR . . . .
HH H 0.926174 0.291428 0.619335 0.161 Uiso 1 1 calc GR . . . .
HI H 0.816284 0.290231 0.690928 0.161 Uiso 1 1 calc GR . . . .
C010 C 0.8915(16) 0.7267(9) 1.0946(13) 0.133(5) Uani 1 1 d . . . . .
H01A H 0.911614 0.779966 1.053296 0.199 Uiso 1 1 calc GR . . . .
H01B H 0.952902 0.728063 1.173348 0.199 Uiso 1 1 calc GR . . . .
H01C H 0.793171 0.728753 1.094174 0.199 Uiso 1 1 calc GR . . . .
C011 C 0.1788(14) 0.4716(13) 0.7569(12) 0.145(6) Uani 1 1 d . . . . .
H01D H 0.128961 0.525594 0.716588 0.218 Uiso 1 1 calc GR . . . .
H01E H 0.118252 0.438740 0.793480 0.218 Uiso 1 1 calc GR . . . .
H01F H 0.203457 0.430639 0.702616 0.218 Uiso 1 1 calc GR . . . .
C012 C 0.8559(17) 0.2700(11) 0.3366(13) 0.153(6) Uani 1 1 d . . . . .
H01G H 0.878943 0.278577 0.265375 0.229 Uiso 1 1 calc GR . . . .
H01H H 0.755622 0.256075 0.319611 0.229 Uiso 1 1 calc GR . . . .
H01I H 0.911254 0.218956 0.379544 0.229 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 C006 1.462(11) . ?
O001 C00E 1.445(12) . ?
O002 C00B 1.441(10) . ?
O002 C00C 1.424(10) . ?
O003 C004 1.194(10) . ?
C004 C00L 1.447(13) . ?
C004 C00N 1.512(13) . ?
O005 C00J 1.394(11) . ?
O005 C010 1.447(14) . ?
C006 C00E 1.474(14) . ?
C006 C00Q 1.507(14) . ?
C006 C00S 1.494(13) . ?
O007 C00K 1.414(10) . ?
O007 C012 1.443(17) . ?
O008 C009 1.148(10) . ?
C009 C00G 1.535(13) . ?
C009 C00I 1.459(13) . ?
C00A C00H 1.503(12) . ?
C00A C00L 1.292(12) . ?
C00B C00C 1.426(13) . ?
C00B C00R 1.494(13) . ?
C00B C00T 1.514(13) . ?
C00C C00P 1.506(13) . ?
C00D C00K 1.524(12) . ?
C00D C00R 1.500(12) . ?
C00E C00Y 1.426(15) . ?
C00F C00I 1.333(14) . ?
C00F C00M 1.488(13) . ?
C00G C00J 1.531(13) . ?
C00G C00U 1.515(13) . ?
C00H C00P 1.547(13) . ?
C00H C00V 1.528(15) . ?
C00H C00W 1.504(15) . ?
C00J C00O 1.531(11) . ?
C00K C00N 1.539(12) . ?
C00M C00X 1.570(15) . ?
C00M C00Y 1.569(16) . ?
C00M C011 1.502(15) . ?
C00N C00Z 1.530(14) . ?
C00O C00Q 1.515(12) . ?

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 C006 60.9(5) . . ?
C00C O002 C00B 59.7(5) . . ?
O003 C004 C00L 120.9(9) . . ?
O003 C004 C00N 122.5(8) . . ?
C00L C004 C00N 116.3(7) . . ?
C00J O005 C010 111.4(8) . . ?
O001 C006 C00E 59.0(6) . . ?
O001 C006 C00Q 116.5(7) . . ?
O001 C006 C00S 114.3(7) . . ?
C00E C006 C00Q 120.2(8) . . ?
C00E C006 C00S 122.1(9) . . ?
C00S C006 C00Q 113.2(9) . . ?
C00K O007 C012 112.5(10) . . ?
O008 C009 C00G 121.9(8) . . ?
O008 C009 C00I 123.2(9) . . ?
C00I C009 C00G 114.9(8) . . ?
C00L C00A C00H 127.7(9) . . ?
O002 C00B C00R 115.0(6) . . ?
O002 C00B C00T 113.4(7) . . ?
C00C C00B O002 59.6(5) . . ?
C00C C00B C00R 121.2(8) . . ?
C00C C00B C00T 120.2(8) . . ?
C00R C00B C00T 114.6(9) . . ?
O002 C00C C00B 60.8(5) . . ?
O002 C00C C00P 119.1(7) . . ?
C00B C00C C00P 129.6(9) . . ?
C00R C00D C00K 114.2(8) . . ?
O001 C00E C006 60.1(6) . . ?
C00Y C00E O001 119.0(8) . . ?
C00Y C00E C006 126.0(9) . . ?
C00I C00F C00M 128.2(9) . . ?
C00J C00G C009 111.7(7) . . ?
C00U C00G C009 110.7(9) . . ?
C00U C00G C00J 113.7(9) . . ?
C00A C00H C00P 108.3(7) . . ?
C00A C00H C00V 108.7(9) . . ?
C00A C00H C00W 114.0(8) . . ?
C00V C00H C00P 106.1(8) . . ?
C00W C00H C00P 109.7(7) . . ?
C00W C00H C00V 109.8(9) . . ?
C00F C00I C009 119.3(9) . . ?
O005 C00J C00G 111.9(7) . . ?
O005 C00J C00O 105.4(7) . . ?
C00G C00J C00O 114.1(8) . . ?
O007 C00K C00D 104.5(7) . . ?
O007 C00K C00N 112.3(7) . . ?
C00D C00K C00N 114.7(7) . . ?
C00A C00L C004 122.8(10) . . ?
C00F C00M C00X 111.6(9) . . ?
C00F C00M C00Y 106.4(8) . . ?
C00F C00M C011 110.9(9) . . ?
C00Y C00M C00X 107.2(8) . . ?
C011 C00M C00X 108.4(10) . . ?
C011 C00M C00Y 112.4(10) . . ?
C004 C00N C00K 110.4(7) . . ?
C004 C00N C00Z 111.9(8) . . ?
C00Z C00N C00K 113.6(8) . . ?
C00Q C00O C00J 113.9(7) . . ?
C00C C00P C00H 113.4(7) . . ?
C006 C00Q C00O 111.2(7) . . ?
C00B C00R C00D 112.2(7) . . ?
C00E C00Y C00M 117.1(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.636
_oxdiff_exptl_absorpt_empirical_full_min 0.412
