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

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

data_cmrv-as-210a_mo
_database_code_depnum_ccdc_archive 'CCDC 1913321'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;IIT BOMBAY CHEMISTRY DEPARTMENT
India
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2018-05-23
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Cl2 O4'
_chemical_formula_sum            'C18 H16 Cl2 O4'
_chemical_formula_weight         367.21
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   7.0071(5)
_cell_length_b                   8.4037(7)
_cell_length_c                   28.7235(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1691.4(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4098
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.0550
_cell_measurement_theta_min      2.5300
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.403
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38669
_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    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.118
_exptl_crystal_size_min          0.097
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0576
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            9374
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.525
_diffrn_ambient_temperature      150
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 28.5714
_diffrn_detector_type            'Rigaku Saturn724+'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00  19.00   0.50    8.00    --  -20.00 -72.00 -36.00  246
  2  ω    -57.50  53.00   0.50    8.00    --  -20.00  72.00 -36.00  221
  3  ω    -59.00   0.00   0.50    8.00    --  -20.00  72.00-108.00  118
;
_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      0.0097720000
_diffrn_orient_matrix_UB_12      0.0825073000
_diffrn_orient_matrix_UB_13      0.0046466000
_diffrn_orient_matrix_UB_21      -0.0088807000
_diffrn_orient_matrix_UB_22      0.0165993000
_diffrn_orient_matrix_UB_23      -0.0241214000
_diffrn_orient_matrix_UB_31      -0.1003009000
_diffrn_orient_matrix_UB_32      0.0065604000
_diffrn_orient_matrix_UB_33      0.0026173000
_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         0.701
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                2610
_reflns_number_total             2971
_reflns_odcompleteness_completeness 93.56
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.21
_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         0.256
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Flack x determined using 898 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2971
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0516
_refine_ls_R_factor_gt           0.0423
_refine_ls_restrained_S_all      1.104
_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)+(0.0570P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0970
_refine_ls_wR_factor_ref         0.1172
_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:
 C17(H17), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C5(H5), C7(H7), C15(H15), C14(H14)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C18(H18A,H18B,H18C)
;
_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
Cl2 Cl 0.14729(17) 0.44359(15) 0.54636(4) 0.0398(3) Uani 1 1 d . . . . .
Cl1 Cl 0.20368(16) 0.42669(19) 0.70096(4) 0.0452(4) Uani 1 1 d . . . . .
O2 O 0.8603(5) 0.4109(4) 0.86411(10) 0.0338(8) Uani 1 1 d . . . . .
O3 O 0.6795(5) 0.7070(4) 0.61204(10) 0.0351(8) Uani 1 1 d . . . . .
O4 O 0.4374(6) 0.1476(3) 0.56538(12) 0.0465(10) Uani 1 1 d . . . . .
O1 O 1.0468(6) 0.6210(4) 0.84924(12) 0.0536(11) Uani 1 1 d . . . . .
C1 C 1.0596(7) 0.4970(6) 0.92409(15) 0.0361(12) Uani 1 1 d . . . . .
H1A H 0.9831 0.5635 0.9450 0.054 Uiso 1 1 calc GR . . . .
H1B H 1.1944 0.5266 0.9268 0.054 Uiso 1 1 calc GR . . . .
H1C H 1.0438 0.3849 0.9326 0.054 Uiso 1 1 calc GR . . . .
C12 C 0.5467(6) 0.6348(5) 0.57974(14) 0.0231(10) Uani 1 1 d . . . . .
C17 C 0.3201(6) 0.3965(5) 0.59121(14) 0.0239(10) Uani 1 1 d . . . . .
H17 H 0.2556 0.3347 0.6165 0.029 Uiso 1 1 calc R . . . .
C16 C 0.4633(7) 0.2905(5) 0.56711(15) 0.0295(11) Uani 1 1 d . . . . .
C2 C 0.9954(6) 0.5209(5) 0.87567(16) 0.0293(11) Uani 1 1 d . . . . .
C10 C 0.5130(6) 0.5231(5) 0.65613(14) 0.0213(9) Uani 1 1 d . . . . .
C18 C 0.4640(7) 0.7688(5) 0.55049(15) 0.0283(11) Uani 1 1 d . . . . .
H18A H 0.3973 0.8444 0.5708 0.043 Uiso 1 1 calc GR . . . .
H18B H 0.3740 0.7248 0.5278 0.043 Uiso 1 1 calc GR . . . .
H18C H 0.5674 0.8238 0.5341 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.5541(6) 0.4537(5) 0.74044(14) 0.0243(10) Uani 1 1 d . . . . .
C13 C 0.4013(6) 0.5498(5) 0.61169(13) 0.0203(9) Uani 1 1 d . . . . .
H13 H 0.2936 0.6245 0.6184 0.024 Uiso 1 1 calc R . . . .
C4 C 0.8413(7) 0.3775(6) 0.78103(15) 0.0331(11) Uani 1 1 d . . . . .
H4 H 0.9662 0.3336 0.7807 0.040 Uiso 1 1 calc R . . . .
C8 C 0.5791(7) 0.4897(5) 0.82355(16) 0.0309(11) Uani 1 1 d . . . . .
H8 H 0.5253 0.5232 0.8523 0.037 Uiso 1 1 calc R . . . .
C5 C 0.7373(7) 0.3894(5) 0.74009(15) 0.0292(11) Uani 1 1 d . . . . .
H5 H 0.7913 0.3535 0.7116 0.035 Uiso 1 1 calc R . . . .
C9 C 0.4463(6) 0.4706(5) 0.69668(15) 0.0247(10) Uani 1 1 d . . . . .
C3 C 0.7625(7) 0.4296(5) 0.82178(14) 0.0296(10) Uani 1 1 d . . . . .
C7 C 0.4756(7) 0.5002(6) 0.78281(15) 0.0303(11) Uani 1 1 d . . . . .
H7 H 0.3486 0.5397 0.7837 0.036 Uiso 1 1 calc R . . . .
C15 C 0.6273(7) 0.3678(5) 0.54524(16) 0.0316(11) Uani 1 1 d . . . . .
H15 H 0.7139 0.3059 0.5273 0.038 Uiso 1 1 calc R . . . .
C14 C 0.6578(6) 0.5239(5) 0.54996(15) 0.0288(11) Uani 1 1 d . . . . .
H14 H 0.7603 0.5682 0.5326 0.035 Uiso 1 1 calc R . . . .
C11 C 0.7089(7) 0.5931(6) 0.64856(15) 0.0343(12) Uani 1 1 d . . . . .
H11A H 0.7564 0.6455 0.6772 0.041 Uiso 1 1 calc R . . . .
H11B H 0.8011 0.5101 0.6389 0.041 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
Cl2 C17 1.812(4) . ?
Cl1 C9 1.744(4) . ?
O2 C2 1.364(5) . ?
O2 C3 1.405(5) . ?
O3 C12 1.447(5) . ?
O3 C11 1.435(5) . ?
O4 C16 1.216(5) . ?
O1 C2 1.189(5) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.475(6) . ?
C12 C18 1.520(6) . ?
C12 C13 1.546(6) . ?
C12 C14 1.485(6) . ?
C17 H17 1.0000 . ?
C17 C16 1.510(6) . ?
C17 C13 1.527(6) . ?
C16 C15 1.462(7) . ?
C10 C13 1.514(5) . ?
C10 C9 1.330(6) . ?
C10 C11 1.510(6) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C6 C5 1.393(6) . ?
C6 C9 1.473(6) . ?
C6 C7 1.392(6) . ?
C13 H13 1.0000 . ?
C4 H4 0.9500 . ?
C4 C5 1.387(6) . ?
C4 C3 1.366(6) . ?
C8 H8 0.9500 . ?
C8 C3 1.382(7) . ?
C8 C7 1.380(6) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.336(6) . ?
C14 H14 0.9500 . ?
C11 H11A 0.9900 . ?
C11 H11B 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
C2 O2 C3 118.3(3) . . ?
C11 O3 C12 106.3(3) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
O3 C12 C18 106.8(3) . . ?
O3 C12 C13 103.7(3) . . ?
O3 C12 C14 107.2(4) . . ?
C18 C12 C13 114.8(4) . . ?
C14 C12 C18 110.3(4) . . ?
C14 C12 C13 113.4(3) . . ?
Cl2 C17 H17 109.1 . . ?
C16 C17 Cl2 104.3(3) . . ?
C16 C17 H17 109.1 . . ?
C16 C17 C13 115.2(4) . . ?
C13 C17 Cl2 109.8(3) . . ?
C13 C17 H17 109.1 . . ?
O4 C16 C17 120.1(5) . . ?
O4 C16 C15 122.6(5) . . ?
C15 C16 C17 117.3(4) . . ?
O2 C2 C1 110.4(4) . . ?
O1 C2 O2 122.3(4) . . ?
O1 C2 C1 127.3(4) . . ?
C9 C10 C13 127.3(4) . . ?
C9 C10 C11 125.1(4) . . ?
C11 C10 C13 106.9(3) . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 C9 120.3(4) . . ?
C7 C6 C5 118.6(4) . . ?
C7 C6 C9 121.1(4) . . ?
C12 C13 H13 108.8 . . ?
C17 C13 C12 114.0(3) . . ?
C17 C13 H13 108.8 . . ?
C10 C13 C12 103.2(3) . . ?
C10 C13 C17 113.1(3) . . ?
C10 C13 H13 108.8 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C3 C4 C5 119.4(5) . . ?
C3 C8 H8 120.6 . . ?
C7 C8 H8 120.6 . . ?
C7 C8 C3 118.8(4) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5 119.8 . . ?
C10 C9 Cl1 118.3(3) . . ?
C10 C9 C6 126.8(4) . . ?
C6 C9 Cl1 114.8(3) . . ?
C4 C3 O2 120.6(4) . . ?
C4 C3 C8 121.7(4) . . ?
C8 C3 O2 117.6(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C16 C15 H15 119.4 . . ?
C14 C15 C16 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C12 C14 H14 116.9 . . ?
C15 C14 C12 126.2(4) . . ?
C15 C14 H14 116.9 . . ?
O3 C11 C10 103.6(3) . . ?
O3 C11 H11A 111.0 . . ?
O3 C11 H11B 111.0 . . ?
C10 C11 H11A 111.0 . . ?
C10 C11 H11B 111.0 . . ?
H11A C11 H11B 109.0 . . ?

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
Cl2 C17 C16 O4 -87.5(5) . . . . ?
Cl2 C17 C16 C15 90.6(4) . . . . ?
Cl2 C17 C13 C12 -75.1(4) . . . . ?
Cl2 C17 C13 C10 167.3(3) . . . . ?
O3 C12 C13 C17 -147.0(3) . . . . ?
O3 C12 C13 C10 -23.9(4) . . . . ?
O3 C12 C14 C15 121.7(5) . . . . ?
O4 C16 C15 C14 -176.2(5) . . . . ?
C12 O3 C11 C10 -39.3(4) . . . . ?
C17 C16 C15 C14 5.8(7) . . . . ?
C16 C17 C13 C12 42.3(5) . . . . ?
C16 C17 C13 C10 -75.3(4) . . . . ?
C16 C15 C14 C12 5.5(8) . . . . ?
C2 O2 C3 C4 82.7(5) . . . . ?
C2 O2 C3 C8 -102.5(5) . . . . ?
C18 C12 C13 C17 96.9(4) . . . . ?
C18 C12 C13 C10 -140.0(4) . . . . ?
C18 C12 C14 C15 -122.5(5) . . . . ?
C13 C12 C14 C15 7.9(7) . . . . ?
C13 C17 C16 O4 152.1(4) . . . . ?
C13 C17 C16 C15 -29.8(5) . . . . ?
C13 C10 C9 Cl1 -0.3(6) . . . . ?
C13 C10 C9 C6 -176.3(4) . . . . ?
C13 C10 C11 O3 22.7(4) . . . . ?
C5 C6 C9 Cl1 140.6(4) . . . . ?
C5 C6 C9 C10 -43.3(7) . . . . ?
C5 C6 C7 C8 2.8(7) . . . . ?
C5 C4 C3 O2 176.4(4) . . . . ?
C5 C4 C3 C8 1.9(7) . . . . ?
C9 C10 C13 C12 171.5(4) . . . . ?
C9 C10 C13 C17 -64.8(6) . . . . ?
C9 C10 C11 O3 -148.2(4) . . . . ?
C9 C6 C5 C4 178.1(4) . . . . ?
C9 C6 C7 C8 -177.6(4) . . . . ?
C3 O2 C2 O1 -8.2(6) . . . . ?
C3 O2 C2 C1 170.8(4) . . . . ?
C3 C4 C5 C6 0.0(7) . . . . ?
C3 C8 C7 C6 -1.0(7) . . . . ?
C7 C6 C5 C4 -2.3(6) . . . . ?
C7 C6 C9 Cl1 -39.0(5) . . . . ?
C7 C6 C9 C10 137.1(5) . . . . ?
C7 C8 C3 O2 -176.1(4) . . . . ?
C7 C8 C3 C4 -1.4(7) . . . . ?
C14 C12 C13 C17 -31.1(5) . . . . ?
C14 C12 C13 C10 92.0(4) . . . . ?
C11 O3 C12 C18 161.6(4) . . . . ?
C11 O3 C12 C13 40.0(4) . . . . ?
C11 O3 C12 C14 -80.2(4) . . . . ?
C11 C10 C13 C12 0.8(4) . . . . ?
C11 C10 C13 C17 124.5(4) . . . . ?
C11 C10 C9 Cl1 168.8(4) . . . . ?
C11 C10 C9 C6 -7.2(7) . . . . ?

_shelx_SHELXL_version_number     2014/7

_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 2.088
_oxdiff_exptl_absorpt_empirical_full_min 0.505
####################################################################### 
# 
# 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_cmrv-as-530b_cu
_database_code_depnum_ccdc_archive 'CCDC 1922338'
loop_
_audit_author_name
_audit_author_address
'anurag singh'
;Indian Institute of Technolgy Bombay
India
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H28 O4'
_chemical_formula_sum            'C32 H28 O4'
_chemical_formula_weight         476.54
_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           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                   8.9103(3)
_cell_length_b                   13.8372(5)
_cell_length_c                   20.3954(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.621(3)
_cell_angle_gamma                90
_cell_volume                     2486.20(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2959
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.4410
_cell_measurement_theta_min      4.3760
_shelx_estimated_absorpt_T_max   0.980
_shelx_estimated_absorpt_T_min   0.879
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66907
_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    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.031
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_unetI/netI     0.1028
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8742
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        64.981
_diffrn_reflns_theta_max         64.981
_diffrn_reflns_theta_min         3.874
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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    8.00    -- -101.00   0.00 108.00  180
  2  ω   -122.00  58.00   1.00    8.00    --  -32.00   0.00 -36.00  180
  3  ω    -86.00 -11.00   1.00    8.00    -- -101.00  72.00 -36.00   75
  4  ω   -135.00 -24.00   1.00    8.00    -- -101.00  72.00-108.00  111
  5  ω   -191.00-173.00   1.00    8.00    -- -101.00 -72.00-108.00   18
;
_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      0.1357059000
_diffrn_orient_matrix_UB_12      -0.0698614000
_diffrn_orient_matrix_UB_13      0.0125813000
_diffrn_orient_matrix_UB_21      -0.0155130000
_diffrn_orient_matrix_UB_22      -0.0036675000
_diffrn_orient_matrix_UB_23      0.0741661000
_diffrn_orient_matrix_UB_31      -0.1091179000
_diffrn_orient_matrix_UB_32      -0.0866909000
_diffrn_orient_matrix_UB_33      -0.0131772000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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                2982
_reflns_number_total             4151
_reflns_odcompleteness_completeness 95.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.53
_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         0.345
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4151
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0622
_refine_ls_restrained_S_all      1.059
_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)+(0.0680P)²+0.3986P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1495
_refine_ls_wR_factor_ref         0.1736
_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:
 C28(H28), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C9(H9A,H9B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C23(H23), C4(H4), C11(H11), C19(H19), C20(H20), C5(H5), C1(H1),
 C21(H21), C31(H31), C22(H22), C14(H14), C12(H12), C15(H15), C2(H2), C30(H30)
2.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C32(H32A,H32B,H32C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.06321(19) 0.31335(13) 0.73269(8) 0.0318(5) Uani 1 1 d . . . . .
O3 O 0.5998(2) 0.04640(13) 0.83059(9) 0.0373(5) Uani 1 1 d . . . . .
O4 O 0.6834(2) 0.41628(14) 0.84297(10) 0.0409(5) Uani 1 1 d . . . . .
C8 C 0.3211(3) 0.32939(19) 0.77659(12) 0.0258(6) Uani 1 1 d . . . . .
C28 C 0.5115(3) 0.29758(19) 0.87538(12) 0.0260(6) Uani 1 1 d . . . . .
H28 H 0.5110 0.3047 0.9241 0.031 Uiso 1 1 calc R . . . .
O2 O -0.1547(3) 0.58108(19) 0.56460(12) 0.0642(7) Uani 1 1 d . . . . .
C7 C 0.3769(3) 0.35463(19) 0.83942(12) 0.0254(6) Uani 1 1 d . . . . .
C27 C 0.4873(3) 0.19077(19) 0.85796(12) 0.0271(6) Uani 1 1 d . . . . .
H27 H 0.3960 0.1671 0.8763 0.033 Uiso 1 1 calc R . . . .
C3 C 0.1789(4) 0.5725(2) 0.94894(14) 0.0436(8) Uani 1 1 d . . . . .
H3 H 0.1349 0.6210 0.9729 0.052 Uiso 1 1 calc R . . . .
C23 C 0.3976(3) 0.3109(2) 0.63048(13) 0.0305(6) Uani 1 1 d . . . . .
H23 H 0.4479 0.3664 0.6505 0.037 Uiso 1 1 calc R . . . .
C10 C -0.0667(3) 0.3411(2) 0.68568(13) 0.0370(7) Uani 1 1 d . . . . .
C4 C 0.0901(3) 0.4980(2) 0.91709(14) 0.0415(8) Uani 1 1 d . . . . .
H4 H -0.0153 0.4951 0.9199 0.050 Uiso 1 1 calc R . . . .
C6 C 0.3101(3) 0.43054(19) 0.87745(11) 0.0260(6) Uani 1 1 d . . . . .
C18 C 0.3578(3) 0.23639(19) 0.67039(12) 0.0258(6) Uani 1 1 d . . . . .
C11 C -0.1307(3) 0.4334(3) 0.70731(14) 0.0445(8) Uani 1 1 d . . . . .
H11 H -0.1528 0.4373 0.7514 0.053 Uiso 1 1 calc R . . . .
C17 C 0.3852(3) 0.24559(19) 0.74426(12) 0.0258(6) Uani 1 1 d . . . . .
C19 C 0.2885(3) 0.1550(2) 0.63968(13) 0.0315(6) Uani 1 1 d . . . . .
H19 H 0.2608 0.1031 0.6659 0.038 Uiso 1 1 calc R . . . .
C20 C 0.2592(3) 0.1487(2) 0.57072(14) 0.0354(7) Uani 1 1 d . . . . .
H20 H 0.2137 0.0920 0.5503 0.043 Uiso 1 1 calc R . . . .
C5 C 0.1547(3) 0.4290(2) 0.88188(14) 0.0358(7) Uani 1 1 d . . . . .
H5 H 0.0928 0.3793 0.8601 0.043 Uiso 1 1 calc R . . . .
C29 C 0.6649(3) 0.3332(2) 0.86034(13) 0.0307(6) Uani 1 1 d . . . . .
C24 C 0.4605(3) 0.17858(18) 0.78367(12) 0.0265(6) Uani 1 1 d . . . . .
C1 C 0.3972(3) 0.5039(2) 0.90983(12) 0.0316(6) Uani 1 1 d . . . . .
H1 H 0.5031 0.5062 0.9081 0.038 Uiso 1 1 calc R . . . .
C21 C 0.2958(3) 0.2241(2) 0.53215(14) 0.0374(7) Uani 1 1 d . . . . .
H21 H 0.2735 0.2203 0.4852 0.045 Uiso 1 1 calc R . . . .
C31 C 0.7693(3) 0.1699(2) 0.87819(15) 0.0391(7) Uani 1 1 d . . . . .
H31 H 0.8569 0.1299 0.8834 0.047 Uiso 1 1 calc R . . . .
C22 C 0.3651(3) 0.3053(2) 0.56210(14) 0.0364(7) Uani 1 1 d . . . . .
H22 H 0.3905 0.3576 0.5356 0.044 Uiso 1 1 calc R . . . .
C25 C 0.5404(3) 0.0879(2) 0.76773(13) 0.0341(7) Uani 1 1 d . . . . .
H25A H 0.4686 0.0429 0.7416 0.041 Uiso 1 1 calc R . . . .
H25B H 0.6234 0.1030 0.7421 0.041 Uiso 1 1 calc R . . . .
C14 C -0.0518(3) 0.4248(3) 0.57865(15) 0.0457(8) Uani 1 1 d . . . . .
H14 H -0.0240 0.4236 0.5355 0.055 Uiso 1 1 calc R . . . .
C9 C 0.1878(3) 0.3798(2) 0.73724(12) 0.0283(6) Uani 1 1 d . . . . .
H9A H 0.1639 0.4399 0.7598 0.034 Uiso 1 1 calc R . . . .
H9B H 0.2100 0.3965 0.6925 0.034 Uiso 1 1 calc R . . . .
C12 C -0.1582(3) 0.5100(3) 0.66886(15) 0.0496(9) Uani 1 1 d . . . . .
H12 H -0.2003 0.5662 0.6858 0.060 Uiso 1 1 calc R . . . .
C15 C -0.0225(3) 0.3486(3) 0.61742(13) 0.0410(8) Uani 1 1 d . . . . .
H15 H 0.0292 0.2956 0.6014 0.049 Uiso 1 1 calc R . . . .
C26 C 0.6200(3) 0.1225(2) 0.88010(13) 0.0319(6) Uani 1 1 d . . . . .
C2 C 0.3314(4) 0.5738(2) 0.94472(14) 0.0413(7) Uani 1 1 d . . . . .
H2 H 0.3930 0.6239 0.9663 0.050 Uiso 1 1 calc R . . . .
C16 C -0.1802(4) 0.2590(3) 0.68696(17) 0.0542(10) Uani 1 1 d . . . . .
H16A H -0.1340 0.1981 0.6757 0.081 Uiso 1 1 calc GR . . . .
H16B H -0.2708 0.2720 0.6546 0.081 Uiso 1 1 calc GR . . . .
H16C H -0.2088 0.2540 0.7314 0.081 Uiso 1 1 calc GR . . . .
C13 C -0.1252(3) 0.5105(3) 0.60029(15) 0.0472(8) Uani 1 1 d . . . . .
C30 C 0.7891(3) 0.2636(2) 0.86977(16) 0.0424(8) Uani 1 1 d . . . . .
H30 H 0.8895 0.2867 0.8699 0.051 Uiso 1 1 calc R . . . .
C32 C 0.6170(4) 0.0748(2) 0.94633(14) 0.0412(7) Uani 1 1 d . . . . .
H32A H 0.5200 0.0413 0.9459 0.062 Uiso 1 1 calc GR . . . .
H32B H 0.6287 0.1241 0.9813 0.062 Uiso 1 1 calc GR . . . .
H32C H 0.7003 0.0282 0.9549 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
O1 C10 1.440(3) . ?
O1 C9 1.434(3) . ?
O3 C25 1.432(3) . ?
O3 C26 1.451(3) . ?
O4 C29 1.221(3) . ?
C8 C7 1.349(3) . ?
C8 C17 1.490(4) . ?
C8 C9 1.501(3) . ?
C28 H28 1.0000 . ?
C28 C7 1.529(3) . ?
C28 C27 1.528(4) . ?
C28 C29 1.526(4) . ?
O2 C13 1.223(4) . ?
C7 C6 1.482(4) . ?
C27 H27 1.0000 . ?
C27 C24 1.508(4) . ?
C27 C26 1.528(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.399(4) . ?
C3 C2 1.374(5) . ?
C23 H23 0.9500 . ?
C23 C18 1.392(4) . ?
C23 C22 1.383(4) . ?
C10 C11 1.493(4) . ?
C10 C15 1.506(4) . ?
C10 C16 1.524(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.371(4) . ?
C6 C5 1.402(4) . ?
C6 C1 1.384(4) . ?
C18 C17 1.495(3) . ?
C18 C19 1.388(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.320(4) . ?
C17 C24 1.340(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.394(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(4) . ?
C5 H5 0.9500 . ?
C29 C30 1.458(4) . ?
C24 C25 1.502(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.382(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.380(4) . ?
C31 H31 0.9500 . ?
C31 C26 1.488(4) . ?
C31 C30 1.323(4) . ?
C22 H22 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C14 H14 0.9500 . ?
C14 C15 1.320(4) . ?
C14 C13 1.454(5) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C12 H12 0.9500 . ?
C12 C13 1.472(5) . ?
C15 H15 0.9500 . ?
C26 C32 1.507(4) . ?
C2 H2 0.9500 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C30 H30 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 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
C9 O1 C10 114.2(2) . . ?
C25 O3 C26 108.83(19) . . ?
C7 C8 C17 120.7(2) . . ?
C7 C8 C9 122.5(2) . . ?
C17 C8 C9 116.8(2) . . ?
C7 C28 H28 107.8 . . ?
C27 C28 H28 107.8 . . ?
C27 C28 C7 108.3(2) . . ?
C29 C28 H28 107.8 . . ?
C29 C28 C7 113.5(2) . . ?
C29 C28 C27 111.4(2) . . ?
C8 C7 C28 118.2(2) . . ?
C8 C7 C6 124.1(2) . . ?
C6 C7 C28 117.5(2) . . ?
C28 C27 H27 108.9 . . ?
C28 C27 C26 116.9(2) . . ?
C24 C27 C28 109.7(2) . . ?
C24 C27 H27 108.9 . . ?
C24 C27 C26 103.1(2) . . ?
C26 C27 H27 108.9 . . ?
C4 C3 H3 120.8 . . ?
C2 C3 H3 120.8 . . ?
C2 C3 C4 118.5(3) . . ?
C18 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C18 121.0(3) . . ?
O1 C10 C11 109.6(2) . . ?
O1 C10 C15 109.8(2) . . ?
O1 C10 C16 105.0(2) . . ?
C11 C10 C15 112.2(3) . . ?
C11 C10 C16 110.4(3) . . ?
C15 C10 C16 109.5(2) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
C5 C6 C7 120.1(2) . . ?
C1 C6 C7 122.0(2) . . ?
C1 C6 C5 118.0(2) . . ?
C23 C18 C17 120.6(2) . . ?
C19 C18 C23 118.2(2) . . ?
C19 C18 C17 121.2(2) . . ?
C10 C11 H11 118.1 . . ?
C12 C11 C10 123.9(3) . . ?
C12 C11 H11 118.1 . . ?
C8 C17 C18 119.8(2) . . ?
C24 C17 C8 117.7(2) . . ?
C24 C17 C18 122.5(2) . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.6(3) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.8 . . ?
C21 C20 C19 120.3(3) . . ?
C21 C20 H20 119.8 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
O4 C29 C28 121.7(3) . . ?
O4 C29 C30 121.8(3) . . ?
C30 C29 C28 116.4(2) . . ?
C17 C24 C27 121.0(2) . . ?
C17 C24 C25 131.3(2) . . ?
C25 C24 C27 107.6(2) . . ?
C6 C1 H1 119.7 . . ?
C2 C1 C6 120.6(3) . . ?
C2 C1 H1 119.7 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C26 C31 H31 117.6 . . ?
C30 C31 H31 117.6 . . ?
C30 C31 C26 124.9(3) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 C23 120.3(3) . . ?
C21 C22 H22 119.9 . . ?
O3 C25 C24 105.4(2) . . ?
O3 C25 H25A 110.7 . . ?
O3 C25 H25B 110.7 . . ?
C24 C25 H25A 110.7 . . ?
C24 C25 H25B 110.7 . . ?
H25A C25 H25B 108.8 . . ?
C15 C14 H14 119.1 . . ?
C15 C14 C13 121.8(3) . . ?
C13 C14 H14 119.1 . . ?
O1 C9 C8 106.2(2) . . ?
O1 C9 H9A 110.5 . . ?
O1 C9 H9B 110.5 . . ?
C8 C9 H9A 110.5 . . ?
C8 C9 H9B 110.5 . . ?
H9A C9 H9B 108.7 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.5(3) . . ?
C13 C12 H12 119.3 . . ?
C10 C15 H15 118.2 . . ?
C14 C15 C10 123.6(3) . . ?
C14 C15 H15 118.2 . . ?
O3 C26 C27 103.5(2) . . ?
O3 C26 C31 108.6(2) . . ?
O3 C26 C32 106.8(2) . . ?
C31 C26 C27 112.0(2) . . ?
C31 C26 C32 110.6(2) . . ?
C32 C26 C27 114.7(2) . . ?
C3 C2 C1 121.5(3) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C13 C14 122.5(3) . . ?
O2 C13 C12 120.9(3) . . ?
C14 C13 C12 116.6(3) . . ?
C29 C30 H30 118.3 . . ?
C31 C30 C29 123.5(3) . . ?
C31 C30 H30 118.3 . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 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 1.664
_oxdiff_exptl_absorpt_empirical_full_min 0.732
####################################################################### 
# 
# 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_cmrv-as-210b-1_mo
_database_code_depnum_ccdc_archive 'CCDC 1913346'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;iit bombay chemistry department
India
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2018-07-05
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Br2 O4'
_chemical_formula_sum            'C18 H16 Br2 O4'
_chemical_formula_weight         456.13
_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      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                   18.7764(19)
_cell_length_b                   7.2681(5)
_cell_length_c                   12.7018(11)
_cell_angle_alpha                90
_cell_angle_beta                 101.273(9)
_cell_angle_gamma                90
_cell_volume                     1700.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2079
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.3340
_cell_measurement_theta_min      3.0020
_shelx_estimated_absorpt_T_max   0.906
_shelx_estimated_absorpt_T_min   0.382
_exptl_absorpt_coefficient_mu    4.788
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58010
_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    1.782
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.249
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6598
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.996
_diffrn_reflns_theta_max         24.996
_diffrn_reflns_theta_min         2.212
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -109.50  16.00   0.50    8.00    --  -20.00   0.00-108.00  251
  2  ω    -69.00  19.00   0.50    8.00    --  -20.00 -72.00-180.00  176
  3  ω    -59.00 -55.50   0.50    8.00    --  -20.00  72.00-180.00    7
;
_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      -0.0065236000
_diffrn_orient_matrix_UB_12      0.0938543000
_diffrn_orient_matrix_UB_13      0.0102116000
_diffrn_orient_matrix_UB_21      0.0378302000
_diffrn_orient_matrix_UB_22      0.0177365000
_diffrn_orient_matrix_UB_23      0.0085280000
_diffrn_orient_matrix_UB_31      -0.0030878000
_diffrn_orient_matrix_UB_32      0.0201461000
_diffrn_orient_matrix_UB_33      -0.0553506000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2148
_reflns_number_total             2988
_reflns_odcompleteness_completeness 88.61
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.04
_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         0.858
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.214
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2988
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0933
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.130
_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)+(0.0862P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1378
_refine_ls_wR_factor_ref         0.1902
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C007(H007), C009(H009)
2.b Secondary CH2 refined with riding coordinates:
 C00K(H00K,H00L)
2.c Aromatic/amide H refined with riding coordinates:
 C00F(H00G), C00G(H00H), C00H(H00I), C00J(H00J), C00M(H00M), C00N(H00N)
2.d Idealised Me refined as rotating group:
 C00D(H00A,H00B,H00C), C00E(H00D,H00E,H00F)
;
_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
Br01 Br 0.03976(5) 0.15485(13) 0.38875(7) 0.0289(3) Uani 1 1 d . . . . .
Br02 Br 0.28768(5) 0.03550(13) 0.38520(7) 0.0314(3) Uani 1 1 d . . . . .
O003 O 0.2101(3) 0.6641(8) 0.4651(5) 0.0253(14) Uani 1 1 d . . . . .
O004 O 0.6039(3) 0.3945(9) 0.6555(4) 0.0294(15) Uani 1 1 d . . . . .
O005 O 0.1290(4) 0.0936(11) 0.6478(5) 0.0418(18) Uani 1 1 d . . . . .
O006 O 0.6061(4) 0.3048(11) 0.8243(5) 0.047(2) Uani 1 1 d . . . . .
C007 C 0.1388(4) 0.1966(12) 0.4746(6) 0.023(2) Uani 1 1 d . . . . .
H007 H 0.1686 0.0832 0.4722 0.027 Uiso 1 1 calc R . . . .
C008 C 0.2564(5) 0.3677(12) 0.4806(6) 0.023(2) Uani 1 1 d . . . . .
C009 C 0.1754(4) 0.3589(11) 0.4285(6) 0.0208(19) Uani 1 1 d . . . . .
H009 H 0.1703 0.3424 0.3492 0.025 Uiso 1 1 calc R . . . .
C00A C 0.1462(5) 0.5486(11) 0.4511(7) 0.0213(19) Uani 1 1 d . . . . .
C00B C 0.3097(5) 0.2520(12) 0.4736(6) 0.024(2) Uani 1 1 d . . . . .
C00C C 0.3869(5) 0.2702(12) 0.5269(6) 0.0219(19) Uani 1 1 d . . . . .
C00D C 0.0911(5) 0.6283(13) 0.3601(7) 0.032(2) Uani 1 1 d . . . . .
H00A H 0.0786 0.7536 0.3786 0.048 Uiso 1 1 calc GR . . . .
H00B H 0.0472 0.5518 0.3478 0.048 Uiso 1 1 calc GR . . . .
H00C H 0.1115 0.6313 0.2948 0.048 Uiso 1 1 calc GR . . . .
C00E C 0.7115(5) 0.4466(14) 0.7802(8) 0.035(2) Uani 1 1 d . . . . .
H00D H 0.7385 0.3921 0.7293 0.053 Uiso 1 1 calc GR . . . .
H00E H 0.7357 0.4164 0.8537 0.053 Uiso 1 1 calc GR . . . .
H00F H 0.7097 0.5805 0.7711 0.053 Uiso 1 1 calc GR . . . .
C00F C 0.5144(5) 0.2529(13) 0.5221(7) 0.028(2) Uani 1 1 d . . . . .
H00G H 0.5523 0.2151 0.4872 0.033 Uiso 1 1 calc R . . . .
C00G C 0.4056(5) 0.3518(13) 0.6273(7) 0.028(2) Uani 1 1 d . . . . .
H00H H 0.3681 0.3811 0.6650 0.034 Uiso 1 1 calc R . . . .
C00H C 0.1126(5) 0.4111(15) 0.6177(7) 0.032(2) Uani 1 1 d . . . . .
H00I H 0.0990 0.4321 0.6849 0.039 Uiso 1 1 calc R . . . .
C00I C 0.5314(5) 0.3435(12) 0.6204(7) 0.027(2) Uani 1 1 d . . . . .
C00J C 0.4433(5) 0.2176(12) 0.4750(7) 0.024(2) Uani 1 1 d . . . . .
H00J H 0.4324 0.1576 0.4074 0.029 Uiso 1 1 calc R . . . .
C00K C 0.2685(5) 0.5612(13) 0.5267(7) 0.028(2) Uani 1 1 d . . . . .
H00K H 0.2662 0.5627 0.6039 0.033 Uiso 1 1 calc R . . . .
H00L H 0.3160 0.6106 0.5177 0.033 Uiso 1 1 calc R . . . .
C00L C 0.1261(4) 0.2231(14) 0.5877(7) 0.029(2) Uani 1 1 d . . . . .
C00M C 0.4767(5) 0.3923(13) 0.6749(7) 0.026(2) Uani 1 1 d . . . . .
H00M H 0.4878 0.4517 0.7428 0.031 Uiso 1 1 calc R . . . .
C00N C 0.1186(5) 0.5573(14) 0.5543(7) 0.029(2) Uani 1 1 d . . . . .
H00N H 0.1044 0.6741 0.5767 0.035 Uiso 1 1 calc R . . . .
C00O C 0.6363(5) 0.3720(12) 0.7598(7) 0.025(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C007 1.987(9) . ?
Br02 C00B 1.930(9) . ?
O003 C00A 1.447(10) . ?
O003 C00K 1.428(10) . ?
O004 C00I 1.398(10) . ?
O004 C00O 1.356(10) . ?
O005 C00L 1.206(11) . ?
O006 C00O 1.188(10) . ?
C007 H007 1.0000 . ?
C007 C009 1.537(11) . ?
C007 C00L 1.514(11) . ?
C008 C009 1.538(11) . ?
C008 C00B 1.323(12) . ?
C008 C00K 1.523(12) . ?
C009 H009 1.0000 . ?
C009 C00A 1.531(11) . ?
C00A C00D 1.508(12) . ?
C00A C00N 1.501(11) . ?
C00B C00C 1.482(12) . ?
C00C C00G 1.389(12) . ?
C00C C00J 1.405(11) . ?
C00D H00A 0.9800 . ?
C00D H00B 0.9800 . ?
C00D H00C 0.9800 . ?
C00E H00D 0.9800 . ?
C00E H00E 0.9800 . ?
C00E H00F 0.9800 . ?
C00E C00O 1.486(12) . ?
C00F H00G 0.9500 . ?
C00F C00I 1.391(12) . ?
C00F C00J 1.375(12) . ?
C00G H00H 0.9500 . ?
C00G C00M 1.384(12) . ?
C00H H00I 0.9500 . ?
C00H C00L 1.453(14) . ?
C00H C00N 1.351(13) . ?
C00I C00M 1.393(11) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9900 . ?
C00K H00L 0.9900 . ?
C00M H00M 0.9500 . ?
C00N H00N 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
C00K O003 C00A 107.0(6) . . ?
C00O O004 C00I 120.2(6) . . ?
Br01 C007 H007 109.1 . . ?
C009 C007 Br01 110.3(6) . . ?
C009 C007 H007 109.1 . . ?
C00L C007 Br01 103.6(5) . . ?
C00L C007 H007 109.1 . . ?
C00L C007 C009 115.4(8) . . ?
C00B C008 C009 129.9(8) . . ?
C00B C008 C00K 123.8(8) . . ?
C00K C008 C009 105.3(7) . . ?
C007 C009 C008 110.2(7) . . ?
C007 C009 H009 109.3 . . ?
C008 C009 H009 109.3 . . ?
C00A C009 C007 114.6(7) . . ?
C00A C009 C008 104.0(7) . . ?
C00A C009 H009 109.3 . . ?
O003 C00A C009 103.1(6) . . ?
O003 C00A C00D 107.4(7) . . ?
O003 C00A C00N 106.7(7) . . ?
C00D C00A C009 114.8(7) . . ?
C00N C00A C009 113.5(7) . . ?
C00N C00A C00D 110.6(7) . . ?
C008 C00B Br02 118.6(7) . . ?
C008 C00B C00C 126.7(8) . . ?
C00C C00B Br02 114.7(6) . . ?
C00G C00C C00B 120.5(7) . . ?
C00G C00C C00J 117.9(8) . . ?
C00J C00C C00B 121.5(8) . . ?
C00A C00D H00A 109.5 . . ?
C00A C00D H00B 109.5 . . ?
C00A C00D H00C 109.5 . . ?
H00A C00D H00B 109.5 . . ?
H00A C00D H00C 109.5 . . ?
H00B C00D H00C 109.5 . . ?
H00D C00E H00E 109.5 . . ?
H00D C00E H00F 109.5 . . ?
H00E C00E H00F 109.5 . . ?
C00O C00E H00D 109.5 . . ?
C00O C00E H00E 109.5 . . ?
C00O C00E H00F 109.5 . . ?
C00I C00F H00G 119.6 . . ?
C00J C00F H00G 119.6 . . ?
C00J C00F C00I 120.7(8) . . ?
C00C C00G H00H 118.6 . . ?
C00M C00G C00C 122.8(8) . . ?
C00M C00G H00H 118.6 . . ?
C00L C00H H00I 118.5 . . ?
C00N C00H H00I 118.5 . . ?
C00N C00H C00L 123.0(8) . . ?
C00F C00I O004 116.7(7) . . ?
C00F C00I C00M 120.3(8) . . ?
C00M C00I O004 122.8(8) . . ?
C00C C00J H00J 119.9 . . ?
C00F C00J C00C 120.1(8) . . ?
C00F C00J H00J 119.9 . . ?
O003 C00K C008 103.4(7) . . ?
O003 C00K H00K 111.1 . . ?
O003 C00K H00L 111.1 . . ?
C008 C00K H00K 111.1 . . ?
C008 C00K H00L 111.1 . . ?
H00K C00K H00L 109.0 . . ?
O005 C00L C007 120.3(9) . . ?
O005 C00L C00H 123.8(9) . . ?
C00H C00L C007 115.9(8) . . ?
C00G C00M C00I 118.0(8) . . ?
C00G C00M H00M 121.0 . . ?
C00I C00M H00M 121.0 . . ?
C00A C00N H00N 117.6 . . ?
C00H C00N C00A 124.7(9) . . ?
C00H C00N H00N 117.6 . . ?
O004 C00O C00E 110.8(7) . . ?
O006 C00O O004 122.7(8) . . ?
O006 C00O C00E 126.5(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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.372
_oxdiff_exptl_absorpt_empirical_full_min 0.692
####################################################################### 
# 
# 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_cmrv-rs-213_mo
_database_code_depnum_ccdc_archive 'CCDC 1922350'
loop_
_audit_author_name
_audit_author_address
'anurag singh'
;Indian Institute of Technolgy Bombay
India
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-22
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C18 H16 Cl2 O3'
_chemical_formula_sum            'C18 H16 Cl2 O3'
_chemical_formula_weight         351.21
_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'
Cl Cl 0.1484 0.1585 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.5511(8)
_cell_length_b                   7.0251(3)
_cell_length_c                   17.6664(9)
_cell_angle_alpha                90
_cell_angle_beta                 112.931(7)
_cell_angle_gamma                90
_cell_volume                     1663.20(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6071
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.1470
_cell_measurement_theta_min      2.3100
_shelx_estimated_absorpt_T_max   0.968
_shelx_estimated_absorpt_T_min   0.942
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58206
_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    1.403
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.081
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7614
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.315
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -41.00  70.00   0.50    8.00    --  -20.00  72.00  36.00  222
  2  ω    -53.00  15.00   0.50    8.00    --  -20.00 -72.00-108.00  136
  3  ω    -68.50 -12.00   0.50    8.00    --  -20.00 -72.00-180.00  113
  4  ω    -54.00 -34.00   0.50    8.00    --  -20.00   0.00-180.00   40
;
_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      -0.0206881000
_diffrn_orient_matrix_UB_12      0.0253463000
_diffrn_orient_matrix_UB_13      -0.0421654000
_diffrn_orient_matrix_UB_21      -0.0015541000
_diffrn_orient_matrix_UB_22      -0.0974761000
_diffrn_orient_matrix_UB_23      -0.0109159000
_diffrn_orient_matrix_UB_31      -0.0487016000
_diffrn_orient_matrix_UB_32      -0.0077088000
_diffrn_orient_matrix_UB_33      -0.0001562000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2521
_reflns_number_total             2924
_reflns_odcompleteness_completeness 90.45
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.01
_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         0.756
_refine_diff_density_min         -0.488
_refine_diff_density_rms         0.166
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.162
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         2924
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0379
_refine_ls_restrained_S_all      1.162
_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)+(0.0790P)²+0.5634P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1417
_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:
 C00I(H00I), C00L(H00L)
2.b Secondary CH2 refined with riding coordinates:
 C00D(H00C,H00D)
2.c Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00A(H00A), C00B(H00B), C00F(H00F), C00H(H00H)
2.d Idealised Me refined as rotating group:
 C00M(H00E,H00G,H00J), C00N(H00K,H00M,H00N)
;
_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
Cl01 Cl 0.62358(5) 1.00116(7) 0.37821(4) 0.0297(2) Uani 1 1 d . . . . .
Cl02 Cl 0.67204(6) 0.99210(8) 0.64832(4) 0.0373(2) Uani 1 1 d . . . . .
O003 O 0.82341(12) 0.5026(2) 0.55422(10) 0.0250(4) Uani 1 1 d . . . . .
O004 O 0.61717(13) 0.4793(2) 0.02776(11) 0.0305(4) Uani 1 1 d . . . . .
O005 O 0.48439(12) 0.6941(3) 0.55122(11) 0.0372(5) Uani 1 1 d . . . . .
C006 C 0.58015(16) 0.3940(3) 0.21647(13) 0.0229(5) Uani 1 1 d . . . . .
H006 H 0.5528 0.2693 0.2065 0.027 Uiso 1 1 calc R . . . .
C007 C 0.60447(16) 0.4856(3) 0.15661(14) 0.0200(5) Uani 1 1 d . . . . .
C008 C 0.63543(15) 0.6664(3) 0.30612(13) 0.0202(5) Uani 1 1 d . . . . .
C009 C 0.59561(18) 0.4837(3) 0.29058(15) 0.0223(5) Uani 1 1 d . . . . .
H009 H 0.5789 0.4198 0.3309 0.027 Uiso 1 1 calc R . . . .
C00A C 0.64372(16) 0.6684(3) 0.17233(13) 0.0236(5) Uani 1 1 d . . . . .
H00A H 0.6610 0.7319 0.1322 0.028 Uiso 1 1 calc R . . . .
C00B C 0.65804(16) 0.7594(3) 0.24541(13) 0.0238(5) Uani 1 1 d . . . . .
H00B H 0.6834 0.8857 0.2545 0.029 Uiso 1 1 calc R . . . .
C00C C 0.69682(15) 0.6790(3) 0.45936(12) 0.0189(5) Uani 1 1 d . . . . .
C00D C 0.74139(17) 0.4822(3) 0.47627(14) 0.0232(5) Uani 1 1 d . . . . .
H00C H 0.6924 0.3881 0.4795 0.028 Uiso 1 1 calc R . . . .
H00D H 0.7649 0.4420 0.4331 0.028 Uiso 1 1 calc R . . . .
C00E C 0.65496(16) 0.7591(3) 0.38571(13) 0.0212(5) Uani 1 1 d . . . . .
C00F C 0.72862(19) 0.5007(3) 0.63652(15) 0.0269(6) Uani 1 1 d . . . . .
H00F H 0.7625 0.3981 0.6712 0.032 Uiso 1 1 calc R . . . .
C00G C 0.78892(16) 0.6255(3) 0.60341(13) 0.0241(5) Uani 1 1 d . . . . .
C00H C 0.63235(19) 0.5219(3) 0.62142(15) 0.0283(6) Uani 1 1 d . . . . .
H00H H 0.6000 0.4295 0.6417 0.034 Uiso 1 1 calc R . . . .
C00I C 0.72490(15) 0.7772(3) 0.54191(12) 0.0205(5) Uani 1 1 d . . . . .
H00I H 0.7677 0.8899 0.5439 0.025 Uiso 1 1 calc R . . . .
C00J C 0.59254(15) 0.3942(3) 0.07676(13) 0.0241(5) Uani 1 1 d . . . . .
C00K C 0.57477(17) 0.6838(3) 0.57441(13) 0.0257(5) Uani 1 1 d . . . . .
C00L C 0.63383(17) 0.8436(3) 0.55731(13) 0.0243(5) Uani 1 1 d . . . . .
H00L H 0.5890 0.9185 0.5088 0.029 Uiso 1 1 calc R . . . .
C00M C 0.5504(2) 0.1971(4) 0.05909(15) 0.0346(6) Uani 1 1 d . . . . .
H00E H 0.4813 0.1982 0.0550 0.052 Uiso 1 1 calc GR . . . .
H00G H 0.5902 0.1116 0.1036 0.052 Uiso 1 1 calc GR . . . .
H00J H 0.5521 0.1524 0.0071 0.052 Uiso 1 1 calc GR . . . .
C00N C 0.88156(17) 0.7027(4) 0.67217(15) 0.0350(6) Uani 1 1 d . . . . .
H00K H 0.9208 0.5966 0.7051 0.053 Uiso 1 1 calc GR . . . .
H00M H 0.8617 0.7874 0.7072 0.053 Uiso 1 1 calc GR . . . .
H00N H 0.9219 0.7738 0.6485 0.053 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
Cl01 C00E 1.752(2) . ?
Cl02 C00L 1.813(2) . ?
O003 C00D 1.436(3) . ?
O003 C00G 1.446(3) . ?
O004 C00J 1.215(3) . ?
O005 C00K 1.218(3) . ?
C006 H006 0.9500 . ?
C006 C007 1.396(3) . ?
C006 C009 1.390(3) . ?
C007 C00A 1.389(3) . ?
C007 C00J 1.497(3) . ?
C008 C009 1.391(3) . ?
C008 C00B 1.400(3) . ?
C008 C00E 1.473(3) . ?
C009 H009 0.9500 . ?
C00A H00A 0.9500 . ?
C00A C00B 1.382(3) . ?
C00B H00B 0.9500 . ?
C00C C00D 1.507(3) . ?
C00C C00E 1.328(3) . ?
C00C C00I 1.518(3) . ?
C00D H00C 0.9900 . ?
C00D H00D 0.9900 . ?
C00F H00F 0.9500 . ?
C00F C00G 1.510(3) . ?
C00F C00H 1.328(4) . ?
C00G C00I 1.548(3) . ?
C00G C00N 1.520(3) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.464(3) . ?
C00I H00I 1.0000 . ?
C00I C00L 1.526(3) . ?
C00J C00M 1.497(3) . ?
C00K C00L 1.515(3) . ?
C00L H00L 1.0000 . ?
C00M H00E 0.9800 . ?
C00M H00G 0.9800 . ?
C00M H00J 0.9800 . ?
C00N H00K 0.9800 . ?
C00N H00M 0.9800 . ?
C00N H00N 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
C00D O003 C00G 106.42(16) . . ?
C007 C006 H006 119.7 . . ?
C009 C006 H006 119.7 . . ?
C009 C006 C007 120.6(2) . . ?
C006 C007 C00J 123.06(19) . . ?
C00A C007 C006 118.7(2) . . ?
C00A C007 C00J 118.20(19) . . ?
C009 C008 C00B 118.9(2) . . ?
C009 C008 C00E 120.47(19) . . ?
C00B C008 C00E 120.61(19) . . ?
C006 C009 C008 120.4(2) . . ?
C006 C009 H009 119.8 . . ?
C008 C009 H009 119.8 . . ?
C007 C00A H00A 119.5 . . ?
C00B C00A C007 121.0(2) . . ?
C00B C00A H00A 119.5 . . ?
C008 C00B H00B 119.8 . . ?
C00A C00B C008 120.3(2) . . ?
C00A C00B H00B 119.8 . . ?
C00D C00C C00I 106.99(17) . . ?
C00E C00C C00D 125.51(19) . . ?
C00E C00C C00I 126.72(19) . . ?
O003 C00D C00C 103.36(16) . . ?
O003 C00D H00C 111.1 . . ?
O003 C00D H00D 111.1 . . ?
C00C C00D H00C 111.1 . . ?
C00C C00D H00D 111.1 . . ?
H00C C00D H00D 109.1 . . ?
C008 C00E Cl01 114.17(15) . . ?
C00C C00E Cl01 119.47(16) . . ?
C00C C00E C008 126.29(19) . . ?
C00G C00F H00F 117.1 . . ?
C00H C00F H00F 117.1 . . ?
C00H C00F C00G 125.7(2) . . ?
O003 C00G C00F 106.04(18) . . ?
O003 C00G C00I 104.12(16) . . ?
O003 C00G C00N 106.60(18) . . ?
C00F C00G C00I 112.96(18) . . ?
C00F C00G C00N 111.45(18) . . ?
C00N C00G C00I 114.8(2) . . ?
C00F C00H H00H 119.1 . . ?
C00F C00H C00K 121.8(2) . . ?
C00K C00H H00H 119.1 . . ?
C00C C00I C00G 102.99(16) . . ?
C00C C00I H00I 108.9 . . ?
C00C C00I C00L 112.50(17) . . ?
C00G C00I H00I 108.9 . . ?
C00L C00I C00G 114.36(17) . . ?
C00L C00I H00I 108.9 . . ?
O004 C00J C007 120.1(2) . . ?
O004 C00J C00M 121.1(2) . . ?
C00M C00J C007 118.73(19) . . ?
O005 C00K C00H 122.8(2) . . ?
O005 C00K C00L 120.7(2) . . ?
C00H C00K C00L 116.4(2) . . ?
Cl02 C00L H00L 109.2 . . ?
C00I C00L Cl02 110.28(15) . . ?
C00I C00L H00L 109.2 . . ?
C00K C00L Cl02 104.57(14) . . ?
C00K C00L C00I 114.11(18) . . ?
C00K C00L H00L 109.2 . . ?
C00J C00M H00E 109.5 . . ?
C00J C00M H00G 109.5 . . ?
C00J C00M H00J 109.5 . . ?
H00E C00M H00G 109.5 . . ?
H00E C00M H00J 109.5 . . ?
H00G C00M H00J 109.5 . . ?
C00G C00N H00K 109.5 . . ?
C00G C00N H00M 109.5 . . ?
C00G C00N H00N 109.5 . . ?
H00K C00N H00M 109.5 . . ?
H00K C00N H00N 109.5 . . ?
H00M C00N H00N 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 1.491
_oxdiff_exptl_absorpt_empirical_full_min 0.701
####################################################################### 
# 
# 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_cmrv-as-249_mo
_database_code_depnum_ccdc_archive 'CCDC 1913347'
loop_
_audit_author_name
_audit_author_address
'Darshan Mhatre'
;iit bombay chemistry department
India
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-05
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Cl2 O3'
_chemical_formula_sum            'C17 H16 Cl2 O3'
_chemical_formula_weight         339.20
_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'
Cl Cl 0.1484 0.1585 '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                   18.3597(9)
_cell_length_b                   7.1062(4)
_cell_length_c                   12.2665(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.841(5)
_cell_angle_gamma                90
_cell_volume                     1531.75(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4343
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.3900
_cell_measurement_theta_min      2.3090
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.919
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75493
_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    1.471
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0515
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9210
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.318
_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 0.999
_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   0.00 108.00  360
  2  ω    -81.00  13.50   0.50    8.00    --  -20.00 -72.00 -36.00  189
  3  ω   -110.00 -50.00   0.50    8.00    --  -20.00   0.00-108.00  120
;
_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      0.0051347000
_diffrn_orient_matrix_UB_12      -0.0774524000
_diffrn_orient_matrix_UB_13      -0.0334694000
_diffrn_orient_matrix_UB_21      -0.0397646000
_diffrn_orient_matrix_UB_22      -0.0024979000
_diffrn_orient_matrix_UB_23      -0.0271447000
_diffrn_orient_matrix_UB_31      0.0047743000
_diffrn_orient_matrix_UB_32      0.0628378000
_diffrn_orient_matrix_UB_33      -0.0423398000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2182
_reflns_number_total             2703
_reflns_odcompleteness_completeness 90.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.05
_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         0.433
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.071
_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     201
_refine_ls_number_reflns         2703
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0464
_refine_ls_restrained_S_all      1.040
_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)+(0.0522P)²+0.7403P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1164
_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:
 C13(H13), C12(H12)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C16(H16), C6(H6), C7(H7), C3(H3), C4(H4), C15(H15)
2.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C1(H1A,H1B,H1C)
;
_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
Cl1 Cl 0.70960(4) 0.08489(10) 0.58649(6) 0.0266(2) Uani 1 1 d . . . . .
Cl2 Cl 0.95400(4) 0.19178(10) 0.59632(6) 0.0275(2) Uani 1 1 d . . . . .
O2 O 0.78555(11) 0.7074(3) 0.50507(17) 0.0280(5) Uani 1 1 d . . . . .
O1 O 0.36291(11) 0.3581(3) 0.32109(17) 0.0313(5) Uani 1 1 d . . . . .
O3 O 0.86217(12) 0.1043(3) 0.32869(17) 0.0339(5) Uani 1 1 d . . . . .
C5 C 0.59870(15) 0.3055(4) 0.4507(2) 0.0213(6) Uani 1 1 d . . . . .
C9 C 0.73538(15) 0.4076(4) 0.4927(2) 0.0200(6) Uani 1 1 d . . . . .
C16 C 0.87105(15) 0.5855(4) 0.4111(2) 0.0253(7) Uani 1 1 d . . . . .
H16 H 0.8818 0.7037 0.3830 0.030 Uiso 1 1 calc R . . . .
C11 C 0.85056(16) 0.5855(4) 0.5218(2) 0.0232(6) Uani 1 1 d . . . . .
C8 C 0.68143(15) 0.2871(4) 0.5011(2) 0.0207(6) Uani 1 1 d . . . . .
C2 C 0.44036(15) 0.3468(4) 0.3574(2) 0.0244(6) Uani 1 1 d . . . . .
C6 C 0.54753(16) 0.2291(4) 0.5041(2) 0.0232(6) Uani 1 1 d . . . . .
H6 H 0.5668 0.1622 0.5736 0.028 Uiso 1 1 calc R . . . .
C13 C 0.85722(15) 0.2239(4) 0.5071(2) 0.0216(6) Uani 1 1 d . . . . .
H13 H 0.8272 0.1081 0.5110 0.026 Uiso 1 1 calc R . . . .
C7 C 0.47051(16) 0.2485(4) 0.4586(2) 0.0258(7) Uani 1 1 d . . . . .
H7 H 0.4372 0.1943 0.4964 0.031 Uiso 1 1 calc R . . . .
C3 C 0.48967(16) 0.4227(4) 0.3016(2) 0.0248(6) Uani 1 1 d . . . . .
H3 H 0.4700 0.4899 0.2323 0.030 Uiso 1 1 calc R . . . .
C17 C 0.91378(17) 0.6679(4) 0.6182(2) 0.0311(7) Uani 1 1 d . . . . .
H17A H 0.9248 0.7963 0.5984 0.047 Uiso 1 1 calc GR . . . .
H17B H 0.9596 0.5903 0.6307 0.047 Uiso 1 1 calc GR . . . .
H17C H 0.8979 0.6706 0.6878 0.047 Uiso 1 1 calc GR . . . .
C14 C 0.86438(15) 0.2437(4) 0.3871(2) 0.0241(7) Uani 1 1 d . . . . .
C10 C 0.72088(16) 0.6021(4) 0.4427(3) 0.0271(7) Uani 1 1 d . . . . .
H10A H 0.7168 0.6007 0.3605 0.033 Uiso 1 1 calc R . . . .
H10B H 0.6735 0.6553 0.4531 0.033 Uiso 1 1 calc R . . . .
C4 C 0.56745(16) 0.3999(4) 0.3472(2) 0.0236(6) Uani 1 1 d . . . . .
H4 H 0.6005 0.4495 0.3074 0.028 Uiso 1 1 calc R . . . .
C12 C 0.82052(15) 0.3915(4) 0.5478(2) 0.0208(6) Uani 1 1 d . . . . .
H12 H 0.8301 0.3804 0.6320 0.025 Uiso 1 1 calc R . . . .
C15 C 0.87534(16) 0.4348(4) 0.3502(2) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.8860 0.4512 0.2794 0.034 Uiso 1 1 calc R . . . .
C1 C 0.32945(17) 0.4891(4) 0.2324(3) 0.0340(7) Uani 1 1 d . . . . .
H1A H 0.3424 0.4534 0.1631 0.051 Uiso 1 1 calc GR . . . .
H1B H 0.3490 0.6156 0.2560 0.051 Uiso 1 1 calc GR . . . .
H1C H 0.2740 0.4881 0.2173 0.051 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
Cl1 C8 1.765(3) . ?
Cl2 C13 1.811(3) . ?
O2 C11 1.441(3) . ?
O2 C10 1.424(3) . ?
O1 C2 1.364(3) . ?
O1 C1 1.428(3) . ?
O3 C14 1.217(3) . ?
C5 C8 1.470(4) . ?
C5 C6 1.401(3) . ?
C5 C4 1.403(4) . ?
C9 C8 1.336(4) . ?
C9 C10 1.504(4) . ?
C9 C12 1.517(4) . ?
C16 H16 0.9500 . ?
C16 C11 1.509(4) . ?
C16 C15 1.321(4) . ?
C11 C17 1.514(4) . ?
C11 C12 1.552(4) . ?
C2 C7 1.391(4) . ?
C2 C3 1.393(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.369(4) . ?
C13 H13 1.0000 . ?
C13 C14 1.522(3) . ?
C13 C12 1.521(4) . ?
C7 H7 0.9500 . ?
C3 H3 0.9500 . ?
C3 C4 1.384(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C14 C15 1.464(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C4 H4 0.9500 . ?
C12 H12 1.0000 . ?
C15 H15 0.9500 . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 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
C10 O2 C11 106.7(2) . . ?
C2 O1 C1 117.7(2) . . ?
C6 C5 C8 121.3(2) . . ?
C6 C5 C4 117.0(2) . . ?
C4 C5 C8 121.6(2) . . ?
C8 C9 C10 124.9(2) . . ?
C8 C9 C12 127.5(2) . . ?
C10 C9 C12 106.8(2) . . ?
C11 C16 H16 117.3 . . ?
C15 C16 H16 117.3 . . ?
C15 C16 C11 125.5(2) . . ?
O2 C11 C16 106.5(2) . . ?
O2 C11 C17 107.1(2) . . ?
O2 C11 C12 103.6(2) . . ?
C16 C11 C17 111.6(2) . . ?
C16 C11 C12 112.4(2) . . ?
C17 C11 C12 114.9(2) . . ?
C5 C8 Cl1 114.28(19) . . ?
C9 C8 Cl1 118.1(2) . . ?
C9 C8 C5 127.5(2) . . ?
O1 C2 C7 115.4(2) . . ?
O1 C2 C3 125.5(3) . . ?
C7 C2 C3 119.1(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 C5 121.5(3) . . ?
C7 C6 H6 119.2 . . ?
Cl2 C13 H13 109.0 . . ?
C14 C13 Cl2 104.56(17) . . ?
C14 C13 H13 109.0 . . ?
C12 C13 Cl2 110.54(19) . . ?
C12 C13 H13 109.0 . . ?
C12 C13 C14 114.5(2) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 C2 120.8(2) . . ?
C6 C7 H7 119.6 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.8(3) . . ?
C4 C3 H3 120.1 . . ?
C11 C17 H17A 109.5 . . ?
C11 C17 H17B 109.5 . . ?
C11 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O3 C14 C13 119.8(3) . . ?
O3 C14 C15 123.9(2) . . ?
C15 C14 C13 116.3(2) . . ?
O2 C10 C9 104.0(2) . . ?
O2 C10 H10A 110.9 . . ?
O2 C10 H10B 110.9 . . ?
C9 C10 H10A 110.9 . . ?
C9 C10 H10B 110.9 . . ?
H10A C10 H10B 109.0 . . ?
C5 C4 H4 119.2 . . ?
C3 C4 C5 121.7(2) . . ?
C3 C4 H4 119.2 . . ?
C9 C12 C11 102.9(2) . . ?
C9 C12 C13 114.2(2) . . ?
C9 C12 H12 108.4 . . ?
C11 C12 H12 108.4 . . ?
C13 C12 C11 114.2(2) . . ?
C13 C12 H12 108.4 . . ?
C16 C15 C14 122.7(2) . . ?
C16 C15 H15 118.6 . . ?
C14 C15 H15 118.6 . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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 1.474
_oxdiff_exptl_absorpt_empirical_full_min 0.746
####################################################################### 
# 
# 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_cmrv-as-250_mo
_database_code_depnum_ccdc_archive 'CCDC 1922346'
loop_
_audit_author_name
_audit_author_address
'anurag singh'
;Indian Institute of Technolgy Bombay
India
;
_audit_update_record             
;
2019-06-11 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-05-23
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2 C17 O3'
_chemical_formula_sum            'C17 Br2 O3'
_chemical_formula_weight         411.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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                   18.4503(8)
_cell_length_b                   7.2258(3)
_cell_length_c                   12.3600(6)
_cell_angle_alpha                90
_cell_angle_beta                 106.686(5)
_cell_angle_gamma                90
_cell_volume                     1578.43(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12550
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2680
_cell_measurement_theta_min      2.2870
_shelx_estimated_absorpt_T_max   0.783
_shelx_estimated_absorpt_T_min   0.227
_exptl_absorpt_coefficient_mu    5.143
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38169
_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    1.734
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        24.994
_diffrn_reflns_theta_max         24.994
_diffrn_reflns_theta_min         2.305
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -59.00  39.50   0.50    8.00    --  -20.00  72.00 -36.00  197
  2  ω    -65.50  11.00   0.50    8.00    --  -20.00 -72.00 108.00  153
  3  ω      1.00  70.00   0.50    8.00    --  -20.00  72.00  36.00  138
  4  ω    -53.00 -23.00   0.50    8.00    --  -20.00 -72.00-108.00   60
  5  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  6  ω    -59.00 -23.00   0.50    8.00    --  -20.00  72.00-180.00   72
;
_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      0.0098030000
_diffrn_orient_matrix_UB_12      -0.0951215000
_diffrn_orient_matrix_UB_13      0.0024501000
_diffrn_orient_matrix_UB_21      0.0386863000
_diffrn_orient_matrix_UB_22      0.0234723000
_diffrn_orient_matrix_UB_23      0.0228879000
_diffrn_orient_matrix_UB_31      -0.0039568000
_diffrn_orient_matrix_UB_32      -0.0055800000
_diffrn_orient_matrix_UB_33      0.0553783000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2564
_reflns_number_total             2784
_reflns_odcompleteness_completeness 92.53
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.02
_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         0.885
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         2784
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.105
_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)+(0.0484P)²+14.2980P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1276
_refine_special_details          ?
_olex2_refinement_description    
;
;
_atom_sites_solution_hydrogens   .
_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
Br01 Br 0.70876(3) 0.06814(8) 0.59571(5) 0.02119(19) Uani 1 1 d . . . . .
Br02 Br 0.95723(3) 0.18270(9) 0.59964(5) 0.0231(2) Uani 1 1 d . . . . .
O003 O 0.7809(2) 0.6962(5) 0.5037(4) 0.0229(9) Uani 1 1 d . . . . .
O004 O 0.8589(3) 0.1112(7) 0.3256(4) 0.0312(11) Uani 1 1 d . . . . .
O005 O 0.3630(2) 0.3585(6) 0.3210(4) 0.0294(10) Uani 1 1 d . . . . .
C006 C 0.8528(3) 0.2217(8) 0.5032(5) 0.0169(11) Uani 1 1 d . . . . .
C007 C 0.4890(3) 0.4151(8) 0.3014(5) 0.0213(12) Uani 1 1 d . . . . .
C008 C 0.5666(3) 0.3910(8) 0.3475(5) 0.0217(12) Uani 1 1 d . . . . .
C009 C 0.8618(3) 0.2457(9) 0.3854(5) 0.0202(12) Uani 1 1 d . . . . .
C00A C 0.6782(3) 0.2838(7) 0.5013(4) 0.0159(11) Uani 1 1 d . . . . .
C00B C 0.7320(3) 0.4004(8) 0.4921(5) 0.0176(12) Uani 1 1 d . . . . .
C00C C 0.8173(3) 0.3850(8) 0.5475(5) 0.0166(11) Uani 1 1 d . . . . .
C00D C 0.4683(3) 0.2515(9) 0.4601(5) 0.0225(12) Uani 1 1 d . . . . .
C00E C 0.8465(3) 0.5778(8) 0.5223(5) 0.0186(12) Uani 1 1 d . . . . .
C00F C 0.4398(3) 0.3443(8) 0.3579(5) 0.0209(12) Uani 1 1 d . . . . .
C00G C 0.8738(3) 0.4348(9) 0.3513(5) 0.0249(13) Uani 1 1 d . . . . .
C00H C 0.5454(3) 0.2309(8) 0.5057(5) 0.0193(12) Uani 1 1 d . . . . .
C00I C 0.8686(3) 0.5820(9) 0.4133(5) 0.0233(13) Uani 1 1 d . . . . .
C00J C 0.5959(3) 0.3007(8) 0.4509(5) 0.0178(12) Uani 1 1 d . . . . .
C00K C 0.9076(4) 0.6601(9) 0.6197(6) 0.0289(14) Uani 1 1 d . . . . .
C1 C 0.7165(3) 0.5908(8) 0.4401(5) 0.0230(13) Uani 1 1 d . . . . .
C0AA C 0.3308(4) 0.4835(9) 0.2296(6) 0.0303(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C00A 1.931(5) . ?
Br02 C006 1.973(5) . ?
O003 C00E 1.445(7) . ?
O003 C1 1.440(7) . ?
O004 C009 1.214(8) . ?
O005 C00F 1.363(7) . ?
O005 C0AA 1.435(8) . ?
C006 C009 1.522(8) . ?
C006 C00C 1.526(8) . ?
C007 C008 1.392(8) . ?
C007 C00F 1.391(9) . ?
C008 C00J 1.398(8) . ?
C009 C00G 1.465(9) . ?
C00A C00B 1.331(8) . ?
C00A C00J 1.472(8) . ?
C00B C00C 1.529(8) . ?
C00B C1 1.511(8) . ?
C00C C00E 1.557(8) . ?
C00D C00F 1.393(9) . ?
C00D C00H 1.380(8) . ?
C00E C00I 1.517(8) . ?
C00E C00K 1.515(8) . ?
C00G C00I 1.331(9) . ?
C00H C00J 1.394(8) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O003 C00E 107.2(4) . . ?
C00F O005 C0AA 117.8(5) . . ?
C009 C006 Br02 103.8(3) . . ?
C009 C006 C00C 115.6(5) . . ?
C00C C006 Br02 109.8(4) . . ?
C00F C007 C008 119.4(5) . . ?
C007 C008 C00J 121.0(5) . . ?
O004 C009 C006 119.6(6) . . ?
O004 C009 C00G 123.8(5) . . ?
C00G C009 C006 116.7(5) . . ?
C00B C00A Br01 117.9(4) . . ?
C00B C00A C00J 128.0(5) . . ?
C00J C00A Br01 114.2(4) . . ?
C00A C00B C00C 127.7(5) . . ?
C00A C00B C1 123.9(5) . . ?
C1 C00B C00C 107.5(5) . . ?
C006 C00C C00B 112.8(4) . . ?
C006 C00C C00E 114.3(4) . . ?
C00B C00C C00E 102.5(4) . . ?
C00H C00D C00F 119.9(6) . . ?
O003 C00E C00C 103.8(4) . . ?
O003 C00E C00I 105.9(5) . . ?
O003 C00E C00K 107.0(5) . . ?
C00I C00E C00C 113.1(5) . . ?
C00K C00E C00C 114.5(5) . . ?
C00K C00E C00I 111.6(5) . . ?
O005 C00F C007 124.7(5) . . ?
O005 C00F C00D 115.1(5) . . ?
C007 C00F C00D 120.1(5) . . ?
C00I C00G C009 122.6(5) . . ?
C00D C00H C00J 121.2(5) . . ?
C00G C00I C00E 125.3(6) . . ?
C008 C00J C00A 120.5(5) . . ?
C00H C00J C008 118.4(5) . . ?
C00H C00J C00A 121.1(5) . . ?
O003 C1 C00B 102.9(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 2.332
_oxdiff_exptl_absorpt_empirical_full_min 0.392
####################################################################### 
# 
# 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_cmrv-as-252_mo
_database_code_depnum_ccdc_archive 'CCDC 1934494'
loop_
_audit_author_name
_audit_author_address
'anurag singh'
;Indian Institute of Technolgy Bombay
India
;
_audit_update_record             
;
2019-06-18 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H16 Br2 O2'
_chemical_formula_sum            'C17 H16 Br2 O2'
_chemical_formula_weight         412.12
_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      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                   18.0534(7)
_cell_length_b                   7.3013(3)
_cell_length_c                   12.5575(6)
_cell_angle_alpha                90
_cell_angle_beta                 110.171(5)
_cell_angle_gamma                90
_cell_volume                     1553.72(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4408
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.2660
_cell_measurement_theta_min      3.0330
_shelx_estimated_absorpt_T_max   0.799
_shelx_estimated_absorpt_T_min   0.393
_exptl_absorpt_coefficient_mu    5.219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68504
_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    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.045
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0299
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4722
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.404
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  57.50   0.50    8.00    --  -20.00   0.00  36.00  335
;
_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      0.0000811000
_diffrn_orient_matrix_UB_12      -0.0437127000
_diffrn_orient_matrix_UB_13      -0.0504013000
_diffrn_orient_matrix_UB_21      0.0407008000
_diffrn_orient_matrix_UB_22      0.0202746000
_diffrn_orient_matrix_UB_23      0.0143498000
_diffrn_orient_matrix_UB_31      0.0097491000
_diffrn_orient_matrix_UB_32      -0.0843495000
_diffrn_orient_matrix_UB_33      0.0295921000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2400
_reflns_number_total             2662
_reflns_odcompleteness_completeness 83.58
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.05
_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         0.380
_refine_diff_density_min         -0.415
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2662
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      1.046
_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)+(0.0329P)²+0.8117P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0604
_refine_ls_wR_factor_ref         0.0630
_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:
 C17(H17), C11(H11)
2.b Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B)
2.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C3(H3), C6(H6), C15(H15), C7(H7), C14(H14)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C1(H1A,H1B,H1C)
;
_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
Br2 Br 0.95697(2) 0.83124(4) 0.35914(2) 0.02695(10) Uani 1 1 d . . . . .
Br1 Br 0.69871(2) 0.93658(4) 0.12130(2) 0.02722(11) Uani 1 1 d . . . . .
O1 O 0.77106(12) 0.3230(2) 0.29074(16) 0.0259(5) Uani 1 1 d . . . . .
O2 O 0.85357(14) 0.8977(3) 0.53770(18) 0.0381(6) Uani 1 1 d . . . . .
C17 C 0.84835(15) 0.7898(4) 0.3569(2) 0.0201(6) Uani 1 1 d . . . . .
H17 H 0.8163 0.9024 0.3271 0.024 Uiso 1 1 calc R . . . .
C11 C 0.81088(16) 0.6288(4) 0.2795(2) 0.0195(6) Uani 1 1 d . . . . .
H11 H 0.8214 0.6423 0.2068 0.023 Uiso 1 1 calc R . . . .
C9 C 0.72216(16) 0.6175(4) 0.2530(2) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.52839(17) 0.7449(4) 0.0485(2) 0.0241(6) Uani 1 1 d . . . . .
H4 H 0.5476 0.7999 -0.0055 0.029 Uiso 1 1 calc R . . . .
C3 C 0.44915(17) 0.7043(4) 0.0189(2) 0.0255(6) Uani 1 1 d . . . . .
H3 H 0.4149 0.7307 -0.0560 0.031 Uiso 1 1 calc R . . . .
C5 C 0.58063(16) 0.7053(4) 0.1576(2) 0.0197(6) Uani 1 1 d . . . . .
C8 C 0.66654(16) 0.7287(4) 0.1884(2) 0.0193(6) Uani 1 1 d . . . . .
C16 C 0.85729(16) 0.7654(4) 0.4804(2) 0.0250(6) Uani 1 1 d . . . . .
C2 C 0.41799(17) 0.6261(4) 0.0949(3) 0.0258(7) Uani 1 1 d . . . . .
C10 C 0.70632(17) 0.4321(4) 0.2948(2) 0.0230(6) Uani 1 1 d . . . . .
H10A H 0.7056 0.4402 0.3731 0.028 Uiso 1 1 calc R . . . .
H10B H 0.6554 0.3812 0.2447 0.028 Uiso 1 1 calc R . . . .
C6 C 0.54910(17) 0.6352(4) 0.2361(2) 0.0247(6) Uani 1 1 d . . . . .
H6 H 0.5829 0.6133 0.3119 0.030 Uiso 1 1 calc R . . . .
C15 C 0.87214(17) 0.5794(4) 0.5257(2) 0.0282(7) Uani 1 1 d . . . . .
H15 H 0.8869 0.5612 0.6052 0.034 Uiso 1 1 calc R . . . .
C7 C 0.46950(18) 0.5970(4) 0.2053(3) 0.0267(7) Uani 1 1 d . . . . .
H7 H 0.4495 0.5499 0.2605 0.032 Uiso 1 1 calc R . . . .
C12 C 0.84044(16) 0.4381(4) 0.3311(2) 0.0220(6) Uani 1 1 d . . . . .
C13 C 0.9021(2) 0.3529(4) 0.2903(3) 0.0340(7) Uani 1 1 d . . . . .
H13A H 0.9149 0.2298 0.3225 0.051 Uiso 1 1 calc GR . . . .
H13B H 0.9499 0.4288 0.3146 0.051 Uiso 1 1 calc GR . . . .
H13C H 0.8817 0.3450 0.2073 0.051 Uiso 1 1 calc GR . . . .
C1 C 0.33283(18) 0.5672(4) 0.0591(3) 0.0363(8) Uani 1 1 d . . . . .
H1A H 0.3008 0.6446 -0.0037 0.054 Uiso 1 1 calc GR . . . .
H1B H 0.3141 0.5797 0.1233 0.054 Uiso 1 1 calc GR . . . .
H1C H 0.3282 0.4391 0.0343 0.054 Uiso 1 1 calc GR . . . .
C14 C 0.86561(17) 0.4343(4) 0.4584(2) 0.0278(7) Uani 1 1 d . . . . .
H14 H 0.8780 0.3181 0.4942 0.033 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br2 C17 1.975(3) . ?
Br1 C8 1.921(3) . ?
O1 C10 1.430(3) . ?
O1 C12 1.447(3) . ?
O2 C16 1.220(4) . ?
C17 C11 1.526(4) . ?
C17 C16 1.514(4) . ?
C11 C9 1.522(4) . ?
C11 C12 1.551(4) . ?
C9 C8 1.328(4) . ?
C9 C10 1.514(4) . ?
C4 C3 1.381(4) . ?
C4 C5 1.400(4) . ?
C3 C2 1.387(4) . ?
C5 C8 1.473(4) . ?
C5 C6 1.395(4) . ?
C16 C15 1.461(4) . ?
C2 C7 1.394(4) . ?
C2 C1 1.508(4) . ?
C6 C7 1.382(4) . ?
C15 C14 1.334(4) . ?
C12 C13 1.511(4) . ?
C12 C14 1.504(4) . ?

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
C10 O1 C12 106.49(19) . . ?
C11 C17 Br2 110.30(18) . . ?
C16 C17 Br2 104.40(17) . . ?
C16 C17 C11 115.4(2) . . ?
C17 C11 C12 114.4(2) . . ?
C9 C11 C17 112.5(2) . . ?
C9 C11 C12 103.1(2) . . ?
C8 C9 C11 128.1(2) . . ?
C8 C9 C10 124.4(2) . . ?
C10 C9 C11 106.5(2) . . ?
C3 C4 C5 120.3(3) . . ?
C4 C3 C2 122.1(3) . . ?
C4 C5 C8 121.8(3) . . ?
C6 C5 C4 117.8(3) . . ?
C6 C5 C8 120.4(2) . . ?
C9 C8 Br1 118.1(2) . . ?
C9 C8 C5 126.5(2) . . ?
C5 C8 Br1 115.25(18) . . ?
O2 C16 C17 120.2(3) . . ?
O2 C16 C15 123.1(3) . . ?
C15 C16 C17 116.6(2) . . ?
C3 C2 C7 117.2(3) . . ?
C3 C2 C1 121.7(3) . . ?
C7 C2 C1 121.0(3) . . ?
O1 C10 C9 103.4(2) . . ?
C7 C6 C5 121.0(3) . . ?
C14 C15 C16 121.9(3) . . ?
C6 C7 C2 121.4(3) . . ?
O1 C12 C11 104.1(2) . . ?
O1 C12 C13 107.0(2) . . ?
O1 C12 C14 105.6(2) . . ?
C13 C12 C11 114.5(2) . . ?
C14 C12 C11 113.3(2) . . ?
C14 C12 C13 111.4(2) . . ?
C15 C14 C12 125.9(3) . . ?

_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 1.610
_oxdiff_exptl_absorpt_empirical_full_min 0.861
####################################################################### 
# 
# 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_cmrv-as-287_mo
_database_code_depnum_ccdc_archive 'CCDC 1913363'
loop_
_audit_author_name
_audit_author_address
'darshan nahtre'
;chemistry department iit bombay
India
;
_audit_update_record             
;
2019-05-01 deposited with the CCDC.	2019-10-14 downloaded from the CCDC.
;
_audit_creation_date             2019-01-24
_audit_creation_method           
;
Olex2 1.2-ac3
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C16 H13 Cl2 N O4)'
_chemical_formula_sum            'C32 H26 Cl4 N2 O8'
_chemical_formula_weight         708.35
_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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9918(5)
_cell_length_b                   7.1290(3)
_cell_length_c                   16.6483(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.410(3)
_cell_angle_gamma                90
_cell_volume                     1532.31(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    10260
_cell_measurement_temperature    150
_cell_measurement_theta_max      30.2800
_cell_measurement_theta_min      1.9370
_shelx_estimated_absorpt_T_max   0.957
_shelx_estimated_absorpt_T_min   0.917
_exptl_absorpt_coefficient_mu    0.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67681
_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    1.535
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0498
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15985
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.462
_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 0.997
_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    -59.00  -3.50   0.50    8.00    --  -20.00  72.00-108.00  111
  3  ω    -43.50 -12.00   0.50    8.00    --  -20.00  72.00-180.00   63
  4  ω    -36.00  -6.00   0.50    8.00    --  -20.00  72.00 -36.00   60
  5  ω   -110.00  70.00   0.50    8.00    --  -20.00   0.00-108.00  360
  6  ω    -66.50   0.50   0.50    8.00    --  -20.00 -72.00-180.00  134
;
_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      0.0442773000
_diffrn_orient_matrix_UB_12      -0.0581738000
_diffrn_orient_matrix_UB_13      0.0078127000
_diffrn_orient_matrix_UB_21      -0.0319157000
_diffrn_orient_matrix_UB_22      -0.0746634000
_diffrn_orient_matrix_UB_23      0.0106580000
_diffrn_orient_matrix_UB_31      -0.0062916000
_diffrn_orient_matrix_UB_32      -0.0306453000
_diffrn_orient_matrix_UB_33      -0.0407845000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\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         0.801
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.954
_reflns_number_gt                4809
_reflns_number_total             5278
_reflns_odcompleteness_completeness 91.72
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.11
_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         0.244
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.058
_refine_ls_abs_structure_details 
;
 Flack x determined using 1807 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     417
_refine_ls_number_reflns         5278
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0409
_refine_ls_restrained_S_all      1.037
_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)+(0.0311P)²+0.6019P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0858
_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:
 C27(H27), C11(H11), C28(H28), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C18(H18), C21(H21), C5(H5), C2(H2), C22(H22), C31(H31), C30(H30),
 C6(H6), C19(H19), C16(H16), C15(H15)
2.d Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C12(H12A,H12B,H12C)
;
_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
Cl1 Cl 0.52023(8) 0.58727(17) 0.95044(6) 0.0264(3) Uani 1 1 d . . . . .
Cl3 Cl 0.96035(9) 0.40411(16) 0.54769(7) 0.0292(3) Uani 1 1 d . . . . .
Cl4 Cl 0.61837(9) 0.44019(17) 0.47852(7) 0.0321(3) Uani 1 1 d . . . . .
Cl2 Cl 0.87282(10) 0.56631(19) 0.97979(8) 0.0398(3) Uani 1 1 d . . . . .
O7 O 0.7859(2) 0.9959(4) 0.57375(18) 0.0266(8) Uani 1 1 d . . . . .
O3 O 0.6971(2) 0.0047(5) 0.90877(18) 0.0286(8) Uani 1 1 d . . . . .
O1 O 0.0557(3) 0.2013(6) 0.7488(2) 0.0387(9) Uani 1 1 d . . . . .
O6 O 1.4119(3) 0.7846(5) 0.7688(2) 0.0359(9) Uani 1 1 d . . . . .
O2 O 0.1346(3) 0.1241(5) 0.64597(18) 0.0332(9) Uani 1 1 d . . . . .
O5 O 1.3252(3) 0.8643(5) 0.86744(18) 0.0349(9) Uani 1 1 d . . . . .
O8 O 0.6318(3) 0.3648(6) 0.6719(2) 0.0465(10) Uani 1 1 d . . . . .
N2 N 1.3303(3) 0.8017(6) 0.7989(2) 0.0267(10) Uani 1 1 d . . . . .
N1 N 0.1343(3) 0.1841(6) 0.7151(2) 0.0270(9) Uani 1 1 d . . . . .
O4 O 0.8065(3) 0.6372(6) 0.7865(2) 0.0514(11) Uani 1 1 d . . . . .
C26 C 0.7066(4) 0.8568(7) 0.5528(3) 0.0228(10) Uani 1 1 d . . . . .
C4 C 0.4196(3) 0.3343(6) 0.8456(2) 0.0214(10) Uani 1 1 d . . . . .
C32 C 0.6445(4) 0.9201(7) 0.4753(3) 0.0270(11) Uani 1 1 d . . . . .
H32A H 0.6163 1.0456 0.4830 0.040 Uiso 1 1 calc GR . . . .
H32B H 0.5874 0.8321 0.4610 0.040 Uiso 1 1 calc GR . . . .
H32C H 0.6894 0.9238 0.4318 0.040 Uiso 1 1 calc GR . . . .
C3 C 0.3288(4) 0.3473(7) 0.8815(3) 0.0243(11) Uani 1 1 d . . . . .
H3 H 0.3310 0.3900 0.9357 0.029 Uiso 1 1 calc R . . . .
C8 C 0.6073(4) 0.2830(6) 0.8901(2) 0.0214(10) Uani 1 1 d . . . . .
C18 C 1.2382(4) 0.6917(7) 0.6718(2) 0.0231(10) Uani 1 1 d . . . . .
H18 H 1.3027 0.6853 0.6501 0.028 Uiso 1 1 calc R . . . .
C21 C 1.0505(4) 0.7164(7) 0.7361(2) 0.0257(11) Uani 1 1 d . . . . .
H21 H 0.9862 0.7243 0.7579 0.031 Uiso 1 1 calc R . . . .
C1 C 0.2339(4) 0.2351(7) 0.7606(2) 0.0220(10) Uani 1 1 d . . . . .
C9 C 0.6138(4) 0.0866(7) 0.8565(3) 0.0274(11) Uani 1 1 d . . . . .
H9A H 0.5483 0.0172 0.8593 0.033 Uiso 1 1 calc R . . . .
H9B H 0.6298 0.0892 0.7997 0.033 Uiso 1 1 calc R . . . .
C20 C 1.0530(4) 0.6561(6) 0.6562(2) 0.0210(10) Uani 1 1 d . . . . .
C5 C 0.4164(4) 0.2707(7) 0.7659(2) 0.0234(11) Uani 1 1 d . . . . .
H5 H 0.4784 0.2630 0.7408 0.028 Uiso 1 1 calc R . . . .
C2 C 0.2348(4) 0.2986(7) 0.8392(3) 0.0251(11) Uani 1 1 d . . . . .
H2 H 0.1723 0.3087 0.8636 0.030 Uiso 1 1 calc R . . . .
C24 C 0.8694(4) 0.7120(7) 0.5993(2) 0.0204(10) Uani 1 1 d . . . . .
C27 C 0.7703(3) 0.6748(6) 0.5447(2) 0.0200(10) Uani 1 1 d . . . . .
H27 H 0.7876 0.6659 0.4878 0.024 Uiso 1 1 calc R . . . .
C22 C 1.1408(4) 0.7642(7) 0.7832(3) 0.0255(11) Uani 1 1 d . . . . .
H22 H 1.1393 0.8059 0.8372 0.031 Uiso 1 1 calc R . . . .
C17 C 1.2336(4) 0.7505(7) 0.7502(2) 0.0228(10) Uani 1 1 d . . . . .
C11 C 0.7125(3) 0.3268(7) 0.9357(3) 0.0208(10) Uani 1 1 d . . . . .
H11 H 0.7046 0.3365 0.9947 0.025 Uiso 1 1 calc R . . . .
C28 C 0.7132(4) 0.4954(7) 0.5641(3) 0.0232(10) Uani 1 1 d . . . . .
H28 H 0.7641 0.3902 0.5729 0.028 Uiso 1 1 calc R . . . .
C31 C 0.6391(4) 0.8472(7) 0.6197(3) 0.0278(11) Uani 1 1 d . . . . .
H31 H 0.6117 0.9622 0.6369 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8606(3) 0.9088(7) 0.6322(3) 0.0252(10) Uani 1 1 d . . . . .
H25A H 0.8360 0.9067 0.6863 0.030 Uiso 1 1 calc R . . . .
H25B H 0.9280 0.9748 0.6357 0.030 Uiso 1 1 calc R . . . .
C30 C 0.6141(4) 0.6926(8) 0.6572(3) 0.0305(11) Uani 1 1 d . . . . .
H30 H 0.5706 0.7025 0.6992 0.037 Uiso 1 1 calc R . . . .
C23 C 0.9555(3) 0.6103(7) 0.6061(2) 0.0216(10) Uani 1 1 d . . . . .
C10 C 0.7761(4) 0.1491(7) 0.9219(3) 0.0253(11) Uani 1 1 d . . . . .
C6 C 0.3228(4) 0.2190(7) 0.7237(2) 0.0239(11) Uani 1 1 d . . . . .
H6 H 0.3202 0.1730 0.6700 0.029 Uiso 1 1 calc R . . . .
C13 C 0.7607(4) 0.5081(7) 0.9090(3) 0.0266(11) Uani 1 1 d . . . . .
H13 H 0.7087 0.6118 0.9080 0.032 Uiso 1 1 calc R . . . .
C7 C 0.5212(3) 0.3831(7) 0.8903(2) 0.0204(10) Uani 1 1 d . . . . .
C14 C 0.8024(4) 0.4968(8) 0.8275(3) 0.0344(13) Uani 1 1 d . . . . .
C19 C 1.1476(4) 0.6425(7) 0.6253(3) 0.0241(11) Uani 1 1 d . . . . .
H19 H 1.1501 0.5988 0.5716 0.029 Uiso 1 1 calc R . . . .
C12 C 0.8509(4) 0.0878(8) 0.9932(3) 0.0318(12) Uani 1 1 d . . . . .
H12A H 0.8143 0.0795 1.0415 0.048 Uiso 1 1 calc GR . . . .
H12B H 0.9072 0.1796 1.0025 0.048 Uiso 1 1 calc GR . . . .
H12C H 0.8797 -0.0352 0.9820 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.6510(4) 0.5079(7) 0.6361(3) 0.0311(12) Uani 1 1 d . . . . .
C16 C 0.8297(4) 0.1596(8) 0.8465(3) 0.0328(12) Uani 1 1 d . . . . .
H16 H 0.8593 0.0473 0.8286 0.039 Uiso 1 1 calc R . . . .
C15 C 0.8390(4) 0.3135(8) 0.8031(3) 0.0387(14) Uani 1 1 d . . . . .
H15 H 0.8705 0.3044 0.7545 0.046 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
Cl1 C7 1.767(5) . ?
Cl3 C23 1.767(5) . ?
Cl4 C28 1.820(4) . ?
Cl2 C13 1.817(5) . ?
O7 C26 1.445(6) . ?
O7 C25 1.436(5) . ?
O3 C9 1.435(5) . ?
O3 C10 1.453(6) . ?
O1 N1 1.225(5) . ?
O6 N2 1.228(5) . ?
O2 N1 1.228(5) . ?
O5 N2 1.234(5) . ?
O8 C29 1.221(6) . ?
N2 C17 1.463(6) . ?
N1 C1 1.470(6) . ?
O4 C14 1.216(6) . ?
C26 C32 1.512(6) . ?
C26 C27 1.553(6) . ?
C26 C31 1.494(6) . ?
C4 C3 1.383(6) . ?
C4 C5 1.399(6) . ?
C4 C7 1.483(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C3 H3 0.9500 . ?
C3 C2 1.384(6) . ?
C8 C9 1.513(7) . ?
C8 C11 1.520(6) . ?
C8 C7 1.328(6) . ?
C18 H18 0.9500 . ?
C18 C17 1.379(6) . ?
C18 C19 1.379(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.401(6) . ?
C21 C22 1.379(6) . ?
C1 C2 1.383(6) . ?
C1 C6 1.373(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C20 C23 1.473(6) . ?
C20 C19 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(6) . ?
C2 H2 0.9500 . ?
C24 C27 1.515(6) . ?
C24 C25 1.514(7) . ?
C24 C23 1.328(6) . ?
C27 H27 1.0000 . ?
C27 C28 1.530(6) . ?
C22 H22 0.9500 . ?
C22 C17 1.382(6) . ?
C11 H11 1.0000 . ?
C11 C10 1.544(6) . ?
C11 C13 1.524(6) . ?
C28 H28 1.0000 . ?
C28 C29 1.520(6) . ?
C31 H31 0.9500 . ?
C31 C30 1.325(7) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C30 H30 0.9500 . ?
C30 C29 1.458(7) . ?
C10 C12 1.513(6) . ?
C10 C16 1.503(6) . ?
C6 H6 0.9500 . ?
C13 H13 1.0000 . ?
C13 C14 1.518(6) . ?
C14 C15 1.463(8) . ?
C19 H19 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C16 H16 0.9500 . ?
C16 C15 1.326(7) . ?
C15 H15 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
C25 O7 C26 106.1(3) . . ?
C9 O3 C10 106.0(3) . . ?
O6 N2 O5 123.4(4) . . ?
O6 N2 C17 118.5(4) . . ?
O5 N2 C17 118.1(4) . . ?
O1 N1 O2 123.6(4) . . ?
O1 N1 C1 118.1(4) . . ?
O2 N1 C1 118.3(4) . . ?
O7 C26 C32 107.5(4) . . ?
O7 C26 C27 102.8(3) . . ?
O7 C26 C31 108.3(4) . . ?
C32 C26 C27 114.5(4) . . ?
C31 C26 C32 110.3(4) . . ?
C31 C26 C27 112.9(4) . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 C7 121.5(4) . . ?
C5 C4 C7 118.8(4) . . ?
C26 C32 H32A 109.5 . . ?
C26 C32 H32B 109.5 . . ?
C26 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C4 C3 H3 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C2 C3 H3 119.6 . . ?
C9 C8 C11 106.9(4) . . ?
C7 C8 C9 125.4(4) . . ?
C7 C8 C11 126.8(4) . . ?
C17 C18 H18 120.5 . . ?
C17 C18 C19 118.9(4) . . ?
C19 C18 H18 120.5 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C22 C21 C20 120.5(4) . . ?
C2 C1 N1 118.8(4) . . ?
C6 C1 N1 119.0(4) . . ?
C6 C1 C2 122.2(4) . . ?
O3 C9 C8 102.8(3) . . ?
O3 C9 H9A 111.2 . . ?
O3 C9 H9B 111.2 . . ?
C8 C9 H9A 111.2 . . ?
C8 C9 H9B 111.2 . . ?
H9A C9 H9B 109.1 . . ?
C21 C20 C23 119.8(4) . . ?
C19 C20 C21 119.2(4) . . ?
C19 C20 C23 121.0(4) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C3 C2 H2 120.8 . . ?
C1 C2 C3 118.4(4) . . ?
C1 C2 H2 120.8 . . ?
C25 C24 C27 106.6(4) . . ?
C23 C24 C27 127.4(4) . . ?
C23 C24 C25 124.9(4) . . ?
C26 C27 H27 108.3 . . ?
C24 C27 C26 103.1(4) . . ?
C24 C27 H27 108.3 . . ?
C24 C27 C28 114.8(4) . . ?
C28 C27 C26 113.9(4) . . ?
C28 C27 H27 108.3 . . ?
C21 C22 H22 120.6 . . ?
C21 C22 C17 118.7(4) . . ?
C17 C22 H22 120.6 . . ?
C18 C17 N2 118.3(4) . . ?
C18 C17 C22 122.0(4) . . ?
C22 C17 N2 119.7(4) . . ?
C8 C11 H11 108.6 . . ?
C8 C11 C10 102.9(4) . . ?
C8 C11 C13 113.8(4) . . ?
C10 C11 H11 108.6 . . ?
C13 C11 H11 108.6 . . ?
C13 C11 C10 114.1(4) . . ?
Cl4 C28 H28 109.3 . . ?
C27 C28 Cl4 108.5(3) . . ?
C27 C28 H28 109.3 . . ?
C29 C28 Cl4 104.9(3) . . ?
C29 C28 C27 115.5(4) . . ?
C29 C28 H28 109.3 . . ?
C26 C31 H31 117.1 . . ?
C30 C31 C26 125.8(5) . . ?
C30 C31 H31 117.1 . . ?
O7 C25 C24 103.2(3) . . ?
O7 C25 H25A 111.1 . . ?
O7 C25 H25B 111.1 . . ?
C24 C25 H25A 111.1 . . ?
C24 C25 H25B 111.1 . . ?
H25A C25 H25B 109.1 . . ?
C31 C30 H30 118.9 . . ?
C31 C30 C29 122.2(4) . . ?
C29 C30 H30 118.9 . . ?
C20 C23 Cl3 114.5(3) . . ?
C24 C23 Cl3 119.3(3) . . ?
C24 C23 C20 126.1(4) . . ?
O3 C10 C11 102.9(4) . . ?
O3 C10 C12 107.1(4) . . ?
O3 C10 C16 107.2(4) . . ?
C12 C10 C11 115.3(4) . . ?
C16 C10 C11 112.9(4) . . ?
C16 C10 C12 110.7(4) . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
Cl2 C13 H13 109.4 . . ?
C11 C13 Cl2 109.2(3) . . ?
C11 C13 H13 109.4 . . ?
C14 C13 Cl2 104.6(3) . . ?
C14 C13 C11 114.5(4) . . ?
C14 C13 H13 109.4 . . ?
C4 C7 Cl1 114.5(3) . . ?
C8 C7 Cl1 120.2(3) . . ?
C8 C7 C4 125.2(4) . . ?
O4 C14 C13 120.0(5) . . ?
O4 C14 C15 122.9(5) . . ?
C15 C14 C13 117.0(4) . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O8 C29 C28 119.4(5) . . ?
O8 C29 C30 123.1(4) . . ?
C30 C29 C28 117.4(4) . . ?
C10 C16 H16 117.5 . . ?
C15 C16 C10 125.0(5) . . ?
C15 C16 H16 117.5 . . ?
C14 C15 H15 118.8 . . ?
C16 C15 C14 122.4(4) . . ?
C16 C15 H15 118.8 . . ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.329
_oxdiff_exptl_absorpt_empirical_full_min 0.752
