# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_inn_bl_as_134_autored
_database_code_depnum_ccdc_archive 'CCDC 2207119'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar'
;Indian Institute of Technology, Bombay
India
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-05
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, 2(C36 H31 N O5), 1[CHCl3]'
_chemical_formula_sum            'C73 H63 Cl3 N2 O10'
_chemical_formula_weight         1234.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNO
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           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                   21.0341(5)
_cell_length_b                   12.7886(2)
_cell_length_c                   26.3878(6)
_cell_angle_alpha                90
_cell_angle_beta                 109.626(3)
_cell_angle_gamma                90
_cell_volume                     6685.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    18945
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.4970
_cell_measurement_theta_min      1.7200
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51937
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0664
_diffrn_reflns_av_unetI/netI     0.0267
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            150854
_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         1.514
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_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  φ    -90.56 125.94   0.50    2.00  81.02  -9.84  31.50    --   433
  2  φ   -137.73  45.77   0.50    2.00   6.61  -9.84 -31.50    --   367
  3  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 -51.92  233
  4  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25-123.92  233
  5  φ   -127.92  55.58   0.50    2.00  15.81  -9.84 -59.25    --   367
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0064381000
_diffrn_orient_matrix_UB_12      0.0215828000
_diffrn_orient_matrix_UB_13      -0.0259993000
_diffrn_orient_matrix_UB_21      0.0138366000
_diffrn_orient_matrix_UB_22      -0.0452822000
_diffrn_orient_matrix_UB_23      -0.0078248000
_diffrn_orient_matrix_UB_31      -0.0323905000
_diffrn_orient_matrix_UB_32      -0.0236719000
_diffrn_orient_matrix_UB_33      -0.0087742000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9161
_reflns_number_total             11768
_reflns_odcompleteness_completeness 91.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.73
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.621
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         11768
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0710
_refine_ls_restrained_S_all      1.023
_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)+(0.1409P)²+6.3006P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2077
_refine_ls_wR_factor_ref         0.2252
_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:
 C00H(H00H), C00K(H00K), C00P(H00P), C00T(H00T), C00W(H00W), C00Y(H00Y),
 C011(H011), C01E(H01I), C02G(H02P)
2.b Secondary CH2 refined with riding coordinates:
 C00I(H00A,H00B), C010(H01F,H01H), C013(H01A,H01B), C01N(H01S,H01W)
2.c Aromatic/amide H refined with riding coordinates:
 C00M(H00M), C00R(H00R), C015(H015), C01A(H01C), C01B(H01D), C01C(H01E),
 C01G(H01G), C01H(H01J), C01I(H01K), C01J(H01N), C01K(H01O), C01L(H01L),
 C01M(H01M), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01X), C01T(H01T),
 C01U(H01U), C01V(H01V), C01W(H01Y), C01X(H01), C01Z(H01Z), C020(H020),
 C022(H022), C023(H023), C024(H024), C025(H025), C027(H027), C028(H028),
 C029(H029), C02A(H02K), C02B(H02D), C02E(H02L)
2.d Idealised Me refined as rotating group:
 C021(H02A,H02B,H02C), C026(H02H,H02I,H02J), C02D(H02E,H02F,H02G), C02F(H02M,
 H02N,H02O)
;
_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
Cl00 Cl 0.05238(6) -0.11975(10) 0.02809(6) 0.0851(4) Uani 1 1 d . . . . .
Cl1 Cl -0.08661(7) -0.14116(12) 0.02011(7) 0.0951(5) Uani 1 1 d . . . . .
Cl2 Cl -0.02695(8) -0.28103(12) -0.03821(6) 0.0961(5) Uani 1 1 d . . . . .
O004 O 0.29586(9) 0.21447(14) 0.08226(7) 0.0263(4) Uani 1 1 d . . . . .
O005 O 0.12908(9) 0.31793(14) 0.22749(7) 0.0248(4) Uani 1 1 d . . . . .
O006 O 0.85821(9) 0.55832(14) 0.26432(7) 0.0269(4) Uani 1 1 d . . . . .
O007 O 0.71165(10) 0.44078(15) 0.42185(7) 0.0296(4) Uani 1 1 d . . . . .
O008 O 0.32217(10) 0.48830(15) 0.16970(8) 0.0331(5) Uani 1 1 d . . . . .
O009 O 0.67605(10) 0.72032(15) 0.33775(8) 0.0334(5) Uani 1 1 d . . . . .
O00A O 0.29376(10) 0.12929(16) 0.28896(8) 0.0348(5) Uani 1 1 d . . . . .
O00B O 0.32334(10) 0.39891(17) 0.23932(8) 0.0365(5) Uani 1 1 d . . . . .
O00C O 0.69395(11) 0.36796(17) 0.20895(8) 0.0397(5) Uani 1 1 d . . . . .
O00D O 0.66366(11) 0.63309(18) 0.26505(8) 0.0415(5) Uani 1 1 d . . . . .
N00E N 0.31031(10) 0.40906(17) 0.19078(9) 0.0231(5) Uani 1 1 d . . . . .
N00F N 0.68382(11) 0.64176(17) 0.31395(9) 0.0245(5) Uani 1 1 d . . . . .
C00G C 0.19483(12) 0.43571(19) 0.07631(10) 0.0193(5) Uani 1 1 d . . . . .
C00H C 0.20361(12) 0.35290(19) 0.11938(10) 0.0194(5) Uani 1 1 d . . . . .
H00H H 0.181793 0.288527 0.099593 0.023 Uiso 1 1 calc R . . . .
C00I C 0.16361(13) 0.3795(2) 0.15694(10) 0.0223(5) Uani 1 1 d . . . . .
H00A H 0.176688 0.450287 0.172018 0.027 Uiso 1 1 calc R . . . .
H00B H 0.114903 0.381176 0.135556 0.027 Uiso 1 1 calc R . . . .
C00J C 0.80865(13) 0.6658(2) 0.42423(10) 0.0223(5) Uani 1 1 d . . . . .
C00K C 0.27418(12) 0.22164(19) 0.18634(10) 0.0197(5) Uani 1 1 d . . . . .
H00K H 0.320538 0.209072 0.212445 0.024 Uiso 1 1 calc R . . . .
C00L C 0.27693(12) 0.31930(19) 0.15324(9) 0.0193(5) Uani 1 1 d . . . . .
C00M C 0.18571(13) 0.5418(2) 0.08516(10) 0.0231(5) Uani 1 1 d . . . . .
H00M H 0.188331 0.564675 0.120056 0.028 Uiso 1 1 calc R . . . .
C00N C 0.22671(13) 0.23576(19) 0.21822(10) 0.0211(5) Uani 1 1 d . . . . .
C00O C 0.17461(12) 0.3039(2) 0.20223(10) 0.0213(5) Uani 1 1 d . . . . .
C00P C 0.79620(12) 0.5861(2) 0.37918(10) 0.0212(5) Uani 1 1 d . . . . .
H00P H 0.820361 0.521386 0.396811 0.025 Uiso 1 1 calc R . . . .
C00Q C 0.81572(13) 0.5426(2) 0.29215(10) 0.0235(5) Uani 1 1 d . . . . .
C00R C 0.81808(14) 0.7723(2) 0.41716(10) 0.0254(6) Uani 1 1 d . . . . .
H00R H 0.814846 0.797513 0.382519 0.030 Uiso 1 1 calc R . . . .
C00S C 0.25528(13) 0.12872(19) 0.14812(10) 0.0222(5) Uani 1 1 d . . . . .
C00T C 0.32217(13) 0.3008(2) 0.11819(10) 0.0225(5) Uani 1 1 d . . . . .
H00T H 0.317641 0.364327 0.095159 0.027 Uiso 1 1 calc R . . . .
C00U C 0.76449(13) 0.4728(2) 0.27844(10) 0.0236(6) Uani 1 1 d . . . . .
C00V C 0.24514(13) 0.1878(2) 0.27134(10) 0.0243(6) Uani 1 1 d . . . . .
C00W C 0.72152(13) 0.4559(2) 0.31379(10) 0.0233(6) Uani 1 1 d . . . . .
H00W H 0.673994 0.443264 0.289868 0.028 Uiso 1 1 calc R . . . .
C00X C 0.26836(13) 0.1295(2) 0.09992(11) 0.0249(6) Uani 1 1 d . . . . .
C00Y C 0.68194(13) 0.5283(2) 0.38801(10) 0.0240(6) Uani 1 1 d . . . . .
H00Y H 0.688888 0.590370 0.412339 0.029 Uiso 1 1 calc R . . . .
C00Z C 0.39696(13) 0.2876(2) 0.14900(11) 0.0265(6) Uani 1 1 d . . . . .
C010 C 0.82972(13) 0.6176(2) 0.33814(10) 0.0248(6) Uani 1 1 d . . . . .
H01F H 0.813437 0.687844 0.323884 0.030 Uiso 1 1 calc R . . . .
H01H H 0.879122 0.622156 0.356568 0.030 Uiso 1 1 calc R . . . .
C011 C 0.13008(13) 0.2396(2) 0.26818(10) 0.0254(6) Uani 1 1 d . . . . .
H011 H 0.111885 0.172302 0.249662 0.030 Uiso 1 1 calc R . . . .
C012 C 0.72169(12) 0.55099(19) 0.34928(10) 0.0211(5) Uani 1 1 d . . . . .
C013 C 0.20251(13) 0.2224(2) 0.30453(10) 0.0251(6) Uani 1 1 d . . . . .
H01A H 0.220938 0.288061 0.323687 0.030 Uiso 1 1 calc R . . . .
H01B H 0.203830 0.168287 0.331715 0.030 Uiso 1 1 calc R . . . .
C014 C 0.08392(13) 0.2780(2) 0.29681(11) 0.0272(6) Uani 1 1 d . . . . .
C015 C 0.88664(14) 0.6072(2) 0.16466(11) 0.0290(6) Uani 1 1 d . . . . .
H015 H 0.846149 0.643850 0.161276 0.035 Uiso 1 1 calc R . . . .
C016 C 0.90209(13) 0.5159(2) 0.19514(10) 0.0275(6) Uani 1 1 d . . . . .
C017 C 0.16881(14) 0.5837(2) -0.00780(11) 0.0297(6) Uani 1 1 d . . . . .
C018 C 0.60613(13) 0.5151(2) 0.36230(10) 0.0263(6) Uani 1 1 d . . . . .
C019 C 0.83842(14) 0.8086(2) 0.51139(11) 0.0313(6) Uani 1 1 d . . . . .
C01A C 0.22327(13) 0.0401(2) 0.15956(12) 0.0283(6) Uani 1 1 d . . . . .
H01C H 0.213897 0.037229 0.192331 0.034 Uiso 1 1 calc R . . . .
C01B C 0.19068(14) 0.4059(2) 0.02438(10) 0.0266(6) Uani 1 1 d . . . . .
H01D H 0.196328 0.334414 0.017094 0.032 Uiso 1 1 calc R . . . .
C01C C 0.17293(14) 0.6138(2) 0.04374(11) 0.0289(6) Uani 1 1 d . . . . .
H01E H 0.166856 0.685287 0.050747 0.035 Uiso 1 1 calc R . . . .
C01D C 0.74481(13) 0.3609(2) 0.35059(11) 0.0268(6) Uani 1 1 d . . . . .
C01E C 0.85761(14) 0.4767(2) 0.22518(11) 0.0267(6) Uani 1 1 d . . . . .
H01I H 0.878027 0.411686 0.245101 0.032 Uiso 1 1 calc R . . . .
C01F C 0.73781(14) 0.3586(2) 0.40107(11) 0.0289(6) Uani 1 1 d . . . . .
C01G C 0.17840(15) 0.4790(2) -0.01692(11) 0.0326(6) Uani 1 1 d . . . . .
H01G H 0.176579 0.456889 -0.051753 0.039 Uiso 1 1 calc R . . . .
C01H C 0.83004(15) 0.7026(2) 0.51894(11) 0.0337(7) Uani 1 1 d . . . . .
H01J H 0.834147 0.677554 0.553797 0.040 Uiso 1 1 calc R . . . .
C01I C 0.81581(14) 0.6329(2) 0.47639(11) 0.0303(6) Uani 1 1 d . . . . .
H01K H 0.810770 0.560820 0.482831 0.036 Uiso 1 1 calc R . . . .
C01J C 0.83208(15) 0.8416(2) 0.45989(11) 0.0320(6) Uani 1 1 d . . . . .
H01N H 0.837485 0.913750 0.453706 0.038 Uiso 1 1 calc R . . . .
C01K C 0.92964(15) 0.6447(2) 0.13936(12) 0.0335(7) Uani 1 1 d . . . . .
H01O H 0.918034 0.706525 0.118326 0.040 Uiso 1 1 calc R . . . .
C01L C 0.25072(15) 0.0457(2) 0.06421(12) 0.0336(7) Uani 1 1 d . . . . .
H01L H 0.260293 0.047871 0.031518 0.040 Uiso 1 1 calc R . . . .
C01M C 0.09598(15) 0.3714(2) 0.32486(12) 0.0319(6) Uani 1 1 d . . . . .
H01M H 0.133660 0.412948 0.325495 0.038 Uiso 1 1 calc R . . . .
C01N C 0.78549(14) 0.4537(2) 0.19077(11) 0.0282(6) Uani 1 1 d . . . . .
H01S H 0.765598 0.516229 0.169111 0.034 Uiso 1 1 calc R . . . .
H01W H 0.784755 0.395751 0.165709 0.034 Uiso 1 1 calc R . . . .
C01O C 0.74396(14) 0.4241(2) 0.22546(11) 0.0290(6) Uani 1 1 d . . . . .
C01P C 0.42425(14) 0.1937(2) 0.17359(12) 0.0301(6) Uani 1 1 d . . . . .
H01P H 0.395461 0.135722 0.172201 0.036 Uiso 1 1 calc R . . . .
C01Q C 0.20510(15) -0.0430(2) 0.12435(13) 0.0354(7) Uani 1 1 d . . . . .
H01Q H 0.182921 -0.101922 0.132716 0.042 Uiso 1 1 calc R . . . .
C01R C 0.05353(16) 0.4050(3) 0.35214(12) 0.0374(7) Uani 1 1 d . . . . .
H01R H 0.062413 0.469390 0.371205 0.045 Uiso 1 1 calc R . . . .
C01S C 0.57662(15) 0.4241(2) 0.33567(12) 0.0331(7) Uani 1 1 d . . . . .
H01X H 0.604260 0.368553 0.331242 0.040 Uiso 1 1 calc R . . . .
C01T C 0.44027(15) 0.3708(2) 0.15171(13) 0.0371(7) Uani 1 1 d . . . . .
H01T H 0.422645 0.435230 0.134973 0.045 Uiso 1 1 calc R . . . .
C01U C 0.49327(15) 0.1843(3) 0.20011(13) 0.0372(7) Uani 1 1 d . . . . .
H01U H 0.511398 0.119841 0.216630 0.045 Uiso 1 1 calc R . . . .
C01V C 0.21932(15) -0.0405(2) 0.07649(13) 0.0375(7) Uani 1 1 d . . . . .
H01V H 0.207415 -0.098053 0.052363 0.045 Uiso 1 1 calc R . . . .
C01W C 0.56481(15) 0.5951(2) 0.36796(12) 0.0351(7) Uani 1 1 d . . . . .
H01Y H 0.584435 0.657660 0.385856 0.042 Uiso 1 1 calc R . . . .
C01X C 0.77652(14) 0.2751(2) 0.33627(13) 0.0344(7) Uani 1 1 d . . . . .
H01 H 0.781755 0.273960 0.301885 0.041 Uiso 1 1 calc R . . . .
C01Y C -0.00207(15) 0.3449(3) 0.35174(12) 0.0406(8) Uani 1 1 d . . . . .
C01Z C 0.02814(15) 0.2186(3) 0.29579(12) 0.0380(7) Uani 1 1 d . . . . .
H01Z H 0.018837 0.154694 0.276318 0.046 Uiso 1 1 calc R . . . .
C020 C 0.76102(16) 0.2745(2) 0.43610(13) 0.0405(8) Uani 1 1 d . . . . .
H020 H 0.755169 0.274238 0.470264 0.049 Uiso 1 1 calc R . . . .
C021 C 0.15287(18) 0.6630(3) -0.05322(13) 0.0456(8) Uani 1 1 d . . . . .
H02A H 0.138006 0.728598 -0.041587 0.068 Uiso 1 1 calc GR . . . .
H02B H 0.116913 0.635704 -0.084656 0.068 Uiso 1 1 calc GR . . . .
H02C H 0.193401 0.675822 -0.062728 0.068 Uiso 1 1 calc GR . . . .
C022 C 0.50647(16) 0.4146(3) 0.31549(13) 0.0410(8) Uani 1 1 d . . . . .
H022 H 0.486500 0.352418 0.297345 0.049 Uiso 1 1 calc R . . . .
C023 C 0.53534(15) 0.2672(3) 0.20260(13) 0.0407(8) Uani 1 1 d . . . . .
H023 H 0.582491 0.260225 0.220826 0.049 Uiso 1 1 calc R . . . .
C024 C 0.46614(16) 0.4946(3) 0.32173(13) 0.0436(8) Uani 1 1 d . . . . .
H024 H 0.418429 0.487402 0.308026 0.052 Uiso 1 1 calc R . . . .
C025 C 0.79232(17) 0.1921(2) 0.42094(15) 0.0454(8) Uani 1 1 d . . . . .
H025 H 0.808528 0.134868 0.444747 0.055 Uiso 1 1 calc R . . . .
C026 C 0.85450(18) 0.8847(3) 0.55797(13) 0.0460(8) Uani 1 1 d . . . . .
H02H H 0.812891 0.902890 0.564885 0.069 Uiso 1 1 calc GR . . . .
H02I H 0.874602 0.948195 0.549015 0.069 Uiso 1 1 calc GR . . . .
H02J H 0.886416 0.852373 0.590162 0.069 Uiso 1 1 calc GR . . . .
C027 C 0.49451(16) 0.5852(3) 0.34772(13) 0.0421(8) Uani 1 1 d . . . . .
H027 H 0.466578 0.640620 0.351888 0.050 Uiso 1 1 calc R . . . .
C028 C -0.01415(16) 0.2527(3) 0.32333(13) 0.0467(9) Uani 1 1 d . . . . .
H028 H -0.052059 0.211436 0.322435 0.056 Uiso 1 1 calc R . . . .
C029 C 0.80031(16) 0.1923(2) 0.37087(16) 0.0446(8) Uani 1 1 d . . . . .
H029 H 0.822178 0.135363 0.360437 0.054 Uiso 1 1 calc R . . . .
C02A C 0.96095(17) 0.4633(3) 0.19935(13) 0.0448(8) Uani 1 1 d . . . . .
H02K H 0.971717 0.399890 0.219130 0.054 Uiso 1 1 calc R . . . .
C02B C 0.50943(16) 0.3607(3) 0.17876(15) 0.0452(8) Uani 1 1 d . . . . .
H02D H 0.538624 0.418411 0.180717 0.054 Uiso 1 1 calc R . . . .
C02C C 0.98970(17) 0.5936(3) 0.14408(15) 0.0524(10) Uani 1 1 d . . . . .
C02D C -0.04740(19) 0.3817(4) 0.38214(17) 0.0637(11) Uani 1 1 d . . . . .
H02E H -0.029614 0.356716 0.419367 0.096 Uiso 1 1 calc GR . . . .
H02F H -0.093023 0.354058 0.364843 0.096 Uiso 1 1 calc GR . . . .
H02G H -0.048930 0.458342 0.381917 0.096 Uiso 1 1 calc GR . . . .
C02E C 1.0043(2) 0.5035(4) 0.17459(16) 0.0650(13) Uani 1 1 d . . . . .
H02L H 1.045417 0.467794 0.178768 0.078 Uiso 1 1 calc R . . . .
C02F C 1.0379(2) 0.6388(5) 0.1185(2) 0.0861(17) Uani 1 1 d . . . . .
H02M H 1.028971 0.607534 0.082840 0.129 Uiso 1 1 calc GR . . . .
H02N H 1.084378 0.623465 0.141124 0.129 Uiso 1 1 calc GR . . . .
H02O H 1.031486 0.714656 0.114805 0.129 Uiso 1 1 calc GR . . . .
C02G C -0.0287(2) -0.1551(4) -0.01446(18) 0.0701(12) Uani 1 1 d . . . . .
H02P H -0.042232 -0.106324 -0.045904 0.084 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
Cl00 C02G 1.757(4) . ?
Cl1 C02G 1.759(5) . ?
Cl2 C02G 1.733(5) . ?
O004 C00T 1.439(3) . ?
O004 C00X 1.383(3) . ?
O005 C00O 1.350(3) . ?
O005 C011 1.463(3) . ?
O006 C00Q 1.349(3) . ?
O006 C01E 1.466(3) . ?
O007 C00Y 1.437(3) . ?
O007 C01F 1.382(3) . ?
O008 N00E 1.221(3) . ?
O009 N00F 1.224(3) . ?
O00A C00V 1.225(3) . ?
O00B N00E 1.224(3) . ?
O00C C01O 1.226(3) . ?
O00D N00F 1.221(3) . ?
N00E C00L 1.525(3) . ?
N00F C012 1.534(3) . ?
C00G C00H 1.519(3) . ?
C00G C00M 1.401(4) . ?
C00G C01B 1.396(4) . ?
C00H C00I 1.538(3) . ?
C00H C00L 1.561(3) . ?
C00I C00O 1.493(3) . ?
C00J C00P 1.520(3) . ?
C00J C00R 1.398(4) . ?
C00J C01I 1.398(4) . ?
C00K C00L 1.536(3) . ?
C00K C00N 1.517(3) . ?
C00K C00S 1.522(3) . ?
C00L C00T 1.552(3) . ?
C00M C01C 1.385(4) . ?
C00N C00O 1.352(4) . ?
C00N C00V 1.458(3) . ?
C00P C010 1.532(3) . ?
C00P C012 1.565(3) . ?
C00Q C00U 1.352(4) . ?
C00Q C010 1.496(4) . ?
C00R C01J 1.386(4) . ?
C00S C00X 1.389(4) . ?
C00S C01A 1.402(4) . ?
C00T C00Z 1.518(4) . ?
C00U C00W 1.516(3) . ?
C00U C01O 1.457(4) . ?
C00V C013 1.515(4) . ?
C00W C012 1.534(3) . ?
C00W C01D 1.530(4) . ?
C00X C01L 1.393(4) . ?
C00Y C012 1.550(3) . ?
C00Y C018 1.518(4) . ?
C00Z C01P 1.393(4) . ?
C00Z C01T 1.387(4) . ?
C011 C013 1.519(4) . ?
C011 C014 1.499(4) . ?
C014 C01M 1.383(4) . ?
C014 C01Z 1.391(4) . ?
C015 C016 1.393(4) . ?
C015 C01K 1.378(4) . ?
C016 C01E 1.501(4) . ?
C016 C02A 1.380(4) . ?
C017 C01C 1.388(4) . ?
C017 C01G 1.387(4) . ?
C017 C021 1.519(4) . ?
C018 C01S 1.393(4) . ?
C018 C01W 1.382(4) . ?
C019 C01H 1.391(4) . ?
C019 C01J 1.386(4) . ?
C019 C026 1.514(4) . ?
C01A C01Q 1.379(4) . ?
C01B C01G 1.392(4) . ?
C01D C01F 1.389(4) . ?
C01D C01X 1.400(4) . ?
C01E C01N 1.512(4) . ?
C01F C020 1.396(4) . ?
C01H C01I 1.385(4) . ?
C01K C02C 1.390(4) . ?
C01L C01V 1.378(4) . ?
C01M C01R 1.390(4) . ?
C01N C01O 1.511(4) . ?
C01P C01U 1.389(4) . ?
C01Q C01V 1.393(5) . ?
C01R C01Y 1.397(5) . ?
C01S C022 1.396(4) . ?
C01T C02B 1.394(4) . ?
C01U C023 1.369(5) . ?
C01W C027 1.399(4) . ?
C01X C029 1.378(5) . ?
C01Y C028 1.374(5) . ?
C01Y C02D 1.513(4) . ?
C01Z C028 1.394(5) . ?
C020 C025 1.371(5) . ?
C022 C024 1.374(5) . ?
C023 C02B 1.376(5) . ?
C024 C027 1.376(5) . ?
C025 C029 1.387(5) . ?
C02A C02E 1.387(5) . ?
C02C C02E 1.380(5) . ?
C02C C02F 1.509(5) . ?

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
C00X O004 C00T 119.50(19) . . ?
C00O O005 C011 115.71(19) . . ?
C00Q O006 C01E 115.3(2) . . ?
C01F O007 C00Y 119.6(2) . . ?
O008 N00E O00B 123.8(2) . . ?
O008 N00E C00L 116.7(2) . . ?
O00B N00E C00L 119.5(2) . . ?
O009 N00F C012 116.2(2) . . ?
O00D N00F O009 123.9(2) . . ?
O00D N00F C012 119.9(2) . . ?
C00M C00G C00H 122.7(2) . . ?
C01B C00G C00H 119.7(2) . . ?
C01B C00G C00M 117.4(2) . . ?
C00G C00H C00I 111.89(19) . . ?
C00G C00H C00L 118.0(2) . . ?
C00I C00H C00L 109.95(19) . . ?
C00O C00I C00H 113.7(2) . . ?
C00R C00J C00P 122.9(2) . . ?
C00R C00J C01I 116.8(2) . . ?
C01I C00J C00P 120.1(2) . . ?
C00N C00K C00L 112.09(19) . . ?
C00N C00K C00S 112.7(2) . . ?
C00S C00K C00L 108.02(19) . . ?
N00E C00L C00H 108.39(19) . . ?
N00E C00L C00K 109.87(19) . . ?
N00E C00L C00T 105.15(19) . . ?
C00K C00L C00H 109.31(19) . . ?
C00K C00L C00T 111.26(19) . . ?
C00T C00L C00H 112.74(19) . . ?
C01C C00M C00G 120.9(2) . . ?
C00O C00N C00K 121.3(2) . . ?
C00O C00N C00V 119.8(2) . . ?
C00V C00N C00K 118.1(2) . . ?
O005 C00O C00I 111.4(2) . . ?
O005 C00O C00N 124.5(2) . . ?
C00N C00O C00I 124.0(2) . . ?
C00J C00P C010 112.2(2) . . ?
C00J C00P C012 117.8(2) . . ?
C010 C00P C012 109.9(2) . . ?
O006 C00Q C00U 124.5(2) . . ?
O006 C00Q C010 111.1(2) . . ?
C00U C00Q C010 124.2(2) . . ?
C01J C00R C00J 121.0(2) . . ?
C00X C00S C00K 120.9(2) . . ?
C00X C00S C01A 117.4(2) . . ?
C01A C00S C00K 121.7(2) . . ?
O004 C00T C00L 109.4(2) . . ?
O004 C00T C00Z 111.6(2) . . ?
C00Z C00T C00L 115.5(2) . . ?
C00Q C00U C00W 121.0(2) . . ?
C00Q C00U C01O 119.5(2) . . ?
C01O C00U C00W 118.9(2) . . ?
O00A C00V C00N 122.7(2) . . ?
O00A C00V C013 122.7(2) . . ?
C00N C00V C013 114.5(2) . . ?
C00U C00W C012 112.6(2) . . ?
C00U C00W C01D 111.9(2) . . ?
C01D C00W C012 107.9(2) . . ?
O004 C00X C00S 123.2(2) . . ?
O004 C00X C01L 115.0(2) . . ?
C00S C00X C01L 121.6(3) . . ?
O007 C00Y C012 109.7(2) . . ?
O007 C00Y C018 111.3(2) . . ?
C018 C00Y C012 116.4(2) . . ?
C01P C00Z C00T 122.4(2) . . ?
C01T C00Z C00T 119.1(2) . . ?
C01T C00Z C01P 118.4(3) . . ?
C00Q C010 C00P 113.2(2) . . ?
O005 C011 C013 109.1(2) . . ?
O005 C011 C014 107.0(2) . . ?
C014 C011 C013 114.3(2) . . ?
N00F C012 C00P 108.49(19) . . ?
N00F C012 C00Y 104.91(19) . . ?
C00W C012 N00F 109.5(2) . . ?
C00W C012 C00P 109.4(2) . . ?
C00W C012 C00Y 111.3(2) . . ?
C00Y C012 C00P 113.1(2) . . ?
C00V C013 C011 109.9(2) . . ?
C01M C014 C011 121.3(2) . . ?
C01M C014 C01Z 118.9(3) . . ?
C01Z C014 C011 119.8(3) . . ?
C01K C015 C016 120.5(3) . . ?
C015 C016 C01E 121.3(2) . . ?
C02A C016 C015 118.9(3) . . ?
C02A C016 C01E 119.8(3) . . ?
C01C C017 C021 120.9(3) . . ?
C01G C017 C01C 118.2(2) . . ?
C01G C017 C021 120.9(3) . . ?
C01S C018 C00Y 122.8(3) . . ?
C01W C018 C00Y 118.3(2) . . ?
C01W C018 C01S 118.9(3) . . ?
C01H C019 C026 121.0(3) . . ?
C01J C019 C01H 117.5(3) . . ?
C01J C019 C026 121.5(3) . . ?
C01Q C01A C00S 121.5(3) . . ?
C01G C01B C00G 121.3(3) . . ?
C00M C01C C017 121.4(3) . . ?
C01F C01D C00W 120.7(2) . . ?
C01F C01D C01X 117.1(3) . . ?
C01X C01D C00W 122.1(3) . . ?
O006 C01E C016 106.0(2) . . ?
O006 C01E C01N 109.3(2) . . ?
C016 C01E C01N 115.2(2) . . ?
O007 C01F C01D 123.3(2) . . ?
O007 C01F C020 114.9(3) . . ?
C01D C01F C020 121.7(3) . . ?
C017 C01G C01B 120.8(2) . . ?
C01I C01H C019 121.0(3) . . ?
C01H C01I C00J 121.8(3) . . ?
C019 C01J C00R 121.8(3) . . ?
C015 C01K C02C 121.2(3) . . ?
C01V C01L C00X 119.8(3) . . ?
C014 C01M C01R 120.7(3) . . ?
C01O C01N C01E 110.6(2) . . ?
O00C C01O C00U 122.2(2) . . ?
O00C C01O C01N 122.2(2) . . ?
C00U C01O C01N 115.4(2) . . ?
C01U C01P C00Z 120.4(3) . . ?
C01A C01Q C01V 119.9(3) . . ?
C01M C01R C01Y 120.5(3) . . ?
C018 C01S C022 120.0(3) . . ?
C00Z C01T C02B 120.7(3) . . ?
C023 C01U C01P 120.4(3) . . ?
C01L C01V C01Q 119.8(3) . . ?
C018 C01W C027 121.0(3) . . ?
C029 C01X C01D 121.5(3) . . ?
C01R C01Y C02D 120.0(3) . . ?
C028 C01Y C01R 118.5(3) . . ?
C028 C01Y C02D 121.5(3) . . ?
C014 C01Z C028 120.0(3) . . ?
C025 C020 C01F 119.7(3) . . ?
C024 C022 C01S 120.3(3) . . ?
C01U C023 C02B 120.1(3) . . ?
C022 C024 C027 120.3(3) . . ?
C020 C025 C029 120.0(3) . . ?
C024 C027 C01W 119.5(3) . . ?
C01Y C028 C01Z 121.3(3) . . ?
C01X C029 C025 120.0(3) . . ?
C016 C02A C02E 119.8(3) . . ?
C023 C02B C01T 119.9(3) . . ?
C01K C02C C02F 120.4(3) . . ?
C02E C02C C01K 117.6(3) . . ?
C02E C02C C02F 122.0(3) . . ?
C02C C02E C02A 122.0(3) . . ?
Cl00 C02G Cl1 109.6(3) . . ?
Cl2 C02G Cl00 109.6(3) . . ?
Cl2 C02G Cl1 112.6(3) . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.543 0.500 365.3 117.9 ?
2 0.000 0.500 0.000 20.8 2.1 ?
3 0.500 -0.234 0.000 365.3 117.9 ?
4 0.500 0.000 0.500 20.8 2.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.393
_oxdiff_exptl_absorpt_empirical_full_min 0.647
####################################################################### 
# 
# 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_inn_bl_as_43_autored
_database_code_depnum_ccdc_archive 'CCDC 2207121'
loop_
_audit_author_name
_audit_author_address
'Deepak Kumar'
;Indian Institute of Technology, Bombay
India
;
_audit_update_record             
;
2022-09-14 deposited with the CCDC.	2023-02-07 downloaded from the CCDC.
;
_audit_creation_date             2022-04-27
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2019.04.23 svn.r3594 for Rigaku Oxford Diffraction, GUI svn.r5739)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H26 Br N O5'
_chemical_formula_sum            'C34 H26 Br N O5'
_chemical_formula_weight         608.47
_chemical_absolute_configuration rm
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNOBr
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'
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                   10.6287(9)
_cell_length_b                   11.9136(7)
_cell_length_c                   12.2552(9)
_cell_angle_alpha                90
_cell_angle_beta                 113.667(10)
_cell_angle_gamma                90
_cell_volume                     1421.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    1810
_cell_measurement_temperature    200(16)
_cell_measurement_theta_max      17.0870
_cell_measurement_theta_min      2.0900
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.490
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78409
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             624
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25964
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.992
_diffrn_reflns_theta_max         24.992
_diffrn_reflns_theta_min         1.814
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200(16)
_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   -100.81  15.69   0.50    2.00    --   -9.84 -59.25  20.08  233
  2  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 164.08  233
  3  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25 -51.92  233
  4  ω   -100.81  15.69   0.50    2.00    --   -9.84 -59.25  92.08  233
  5  φ   -150.27  33.73   0.50    2.00  81.02  -9.84  31.50    --   368
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  
'Saxi-CrysAlisPro-abstract goniometer imported SAXI images'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0415227000
_diffrn_orient_matrix_UB_12      0.0453784000
_diffrn_orient_matrix_UB_13      -0.0033181000
_diffrn_orient_matrix_UB_21      -0.0375585000
_diffrn_orient_matrix_UB_22      0.0370719000
_diffrn_orient_matrix_UB_23      0.0209315000
_diffrn_orient_matrix_UB_31      0.0465814000
_diffrn_orient_matrix_UB_32      -0.0105728000
_diffrn_orient_matrix_UB_33      0.0595710000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.899
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                3014
_reflns_number_total             4992
_reflns_odcompleteness_completeness 90.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     33.73
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_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         0.201
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.048
_refine_ls_abs_structure_details 
;
 Flack x determined using 997 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.016(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     371
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0474
_refine_ls_restrained_S_all      1.002
_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)+(0.0167P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0706
_refine_ls_wR_factor_ref         0.0886
_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 O(H) groups
2.a Ternary CH refined with riding coordinates:
 C008(H008), C009(H009), C00E(H00E)
2.b Secondary CH2 refined with riding coordinates:
 C00L(H00A,H00B)
2.c Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00H(H00H), C00I(H00I), C00N(H00N), C00P(H00P), C00R(H00R),
 C00S(H00S), C00T(H00T), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C013(H013),
 C014(H014), C015(H015)
2.d Idealised tetrahedral OH refined as rotating group:
 O005(H005)
;
_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 0.69512(10) 0.13944(9) 0.11079(7) 0.0893(4) Uani 1 1 d . . . . .
O002 O 0.5676(4) 0.4596(4) 0.5265(4) 0.0439(11) Uani 1 1 d . . . . .
O003 O 0.2008(5) 0.4414(4) 0.2233(4) 0.0554(13) Uani 1 1 d . . . . .
O004 O 0.2963(5) 0.8582(4) 0.1977(4) 0.0633(15) Uani 1 1 d . . . . .
O005 O 0.4825(6) 0.8589(4) 0.1273(5) 0.0665(15) Uani 1 1 d . . . . .
H005 H 0.419292 0.884820 0.144639 0.100 Uiso 1 1 calc GR . . . .
O006 O 0.3184(5) 0.5085(4) 0.1297(4) 0.0619(15) Uani 1 1 d . . . . .
N007 N 0.2984(6) 0.4935(5) 0.2196(5) 0.0474(16) Uani 1 1 d . . . . .
C008 C 0.3291(6) 0.6140(6) 0.3976(5) 0.0401(18) Uani 1 1 d . . . . .
H008 H 0.404472 0.648942 0.467690 0.048 Uiso 1 1 calc R . . . .
C009 C 0.4690(6) 0.4289(5) 0.4117(5) 0.0372(16) Uani 1 1 d . . . . .
H009 H 0.394081 0.386509 0.423290 0.045 Uiso 1 1 calc R . . . .
C00A C 0.5305(7) 0.3516(5) 0.3470(6) 0.0397(17) Uani 1 1 d . . . . .
C00B C 0.3426(7) 0.7667(6) 0.2523(7) 0.046(2) Uani 1 1 d . . . . .
C00C C 0.4612(7) 0.7140(6) 0.2508(6) 0.0453(19) Uani 1 1 d . . . . .
C00D C 0.6316(6) 0.6243(6) 0.4418(5) 0.0391(16) Uani 1 1 d . . . . .
C00E C 0.5138(6) 0.6057(5) 0.3188(5) 0.0396(18) Uani 1 1 d . . . . .
H00E H 0.550362 0.558338 0.270741 0.048 Uiso 1 1 calc R . . . .
C00F C 0.2335(7) 0.5612(6) 0.4479(6) 0.0466(18) Uani 1 1 d . . . . .
C00G C 0.4494(7) 0.2698(6) 0.2694(6) 0.0485(19) Uani 1 1 d . . . . .
H00G H 0.358370 0.257717 0.263218 0.058 Uiso 1 1 calc R . . . .
C00H C 0.7229(7) 0.7133(6) 0.4627(6) 0.0500(19) Uani 1 1 d . . . . .
H00H H 0.711207 0.764682 0.400056 0.060 Uiso 1 1 calc R . . . .
C00I C 0.4990(8) 0.2057(6) 0.2012(6) 0.055(2) Uani 1 1 d . . . . .
H00I H 0.441906 0.151001 0.147807 0.065 Uiso 1 1 calc R . . . .
C00J C 0.8027(8) 0.7019(7) 0.0658(7) 0.054(2) Uani 1 1 d . . . . .
C00K C 0.5228(8) 0.7618(6) 0.1805(6) 0.051(2) Uani 1 1 d . . . . .
C00L C 0.2606(7) 0.7128(6) 0.3128(6) 0.0506(19) Uani 1 1 d . . . . .
H00A H 0.173282 0.685485 0.250528 0.061 Uiso 1 1 calc R . . . .
H00B H 0.237061 0.771272 0.358835 0.061 Uiso 1 1 calc R . . . .
C00M C 0.6534(6) 0.5503(6) 0.5350(6) 0.0414(17) Uani 1 1 d . . . . .
C00N C 0.8491(7) 0.6529(7) 0.6639(6) 0.0546(19) Uani 1 1 d . . . . .
H00N H 0.923724 0.662163 0.739066 0.065 Uiso 1 1 calc R . . . .
C00O C 0.4036(6) 0.5375(6) 0.3392(6) 0.0403(17) Uani 1 1 d . . . . .
C00P C 0.6662(7) 0.3606(6) 0.3604(7) 0.057(2) Uani 1 1 d . . . . .
H00P H 0.725663 0.411713 0.417266 0.068 Uiso 1 1 calc R . . . .
C00Q C 0.6311(9) 0.2215(7) 0.2109(7) 0.058(2) Uani 1 1 d . . . . .
C00R C 0.8306(7) 0.7290(6) 0.5728(7) 0.056(2) Uani 1 1 d . . . . .
H00R H 0.891059 0.791072 0.585747 0.067 Uiso 1 1 calc R . . . .
C00S C 0.9925(9) 0.6010(8) -0.0078(8) 0.071(3) Uani 1 1 d . . . . .
H00S H 1.058962 0.567333 -0.031001 0.085 Uiso 1 1 calc R . . . .
C00T C 0.6334(7) 0.7082(6) 0.1586(6) 0.054(2) Uani 1 1 d . . . . .
H00T H 0.660209 0.634862 0.189733 0.065 Uiso 1 1 calc R . . . .
C00U C 0.8124(9) 0.5856(7) 0.0588(8) 0.064(3) Uani 1 1 d . . . . .
H00U H 0.751564 0.539663 0.078516 0.077 Uiso 1 1 calc R . . . .
C00V C 0.7602(7) 0.5642(6) 0.6461(6) 0.0486(19) Uani 1 1 d . . . . .
H00V H 0.771647 0.513175 0.708996 0.058 Uiso 1 1 calc R . . . .
C00W C 0.6996(7) 0.7545(6) 0.0980(6) 0.056(2) Uani 1 1 d . . . . .
H00W H 0.676779 0.830043 0.073197 0.067 Uiso 1 1 calc R . . . .
C00X C 0.7170(8) 0.2961(7) 0.2919(7) 0.062(2) Uani 1 1 d . . . . .
H00X H 0.809788 0.303697 0.301254 0.075 Uiso 1 1 calc R . . . .
C00Y C 0.8876(9) 0.7643(8) 0.0293(7) 0.066(2) Uani 1 1 d . . . . .
H00Y H 0.881337 0.843816 0.028561 0.080 Uiso 1 1 calc R . . . .
C00Z C 0.2880(8) 0.5184(6) 0.5627(7) 0.056(2) Uani 1 1 d . . . . .
H00Z H 0.384770 0.516564 0.606062 0.067 Uiso 1 1 calc R . . . .
C010 C 0.9817(10) 0.7137(9) -0.0061(8) 0.076(3) Uani 1 1 d . . . . .
H010 H 1.039908 0.758997 -0.029748 0.092 Uiso 1 1 calc R . . . .
C011 C 0.2030(10) 0.4783(7) 0.6147(8) 0.074(3) Uani 1 1 d . . . . .
H011 H 0.242048 0.448262 0.693081 0.089 Uiso 1 1 calc R . . . .
C012 C 0.9067(9) 0.5350(8) 0.0244(8) 0.079(3) Uani 1 1 d . . . . .
H012 H 0.912588 0.455500 0.022738 0.095 Uiso 1 1 calc R . . . .
C013 C 0.0617(11) 0.4814(8) 0.5537(10) 0.087(3) Uani 1 1 d . . . . .
H013 H 0.003678 0.454940 0.590209 0.104 Uiso 1 1 calc R . . . .
C014 C 0.0910(8) 0.5622(7) 0.3867(7) 0.068(2) Uani 1 1 d . . . . .
H014 H 0.051033 0.590042 0.307484 0.081 Uiso 1 1 calc R . . . .
C015 C 0.0070(9) 0.5227(8) 0.4409(10) 0.086(3) Uani 1 1 d . . . . .
H015 H -0.089934 0.524620 0.398384 0.103 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
Br01 C00Q 1.896(7) . ?
O002 C009 1.425(6) . ?
O002 C00M 1.390(7) . ?
O003 N007 1.225(7) . ?
O004 C00B 1.270(8) . ?
O005 C00K 1.312(8) . ?
O006 N007 1.217(7) . ?
N007 C00O 1.535(8) . ?
C008 C00F 1.521(9) . ?
C008 C00L 1.546(9) . ?
C008 C00O 1.557(8) . ?
C009 C00A 1.523(9) . ?
C009 C00O 1.566(8) . ?
C00A C00G 1.393(9) . ?
C00A C00P 1.389(9) . ?
C00B C00C 1.415(9) . ?
C00B C00L 1.497(10) . ?
C00C C00E 1.516(8) . ?
C00C C00K 1.396(9) . ?
C00D C00E 1.541(8) . ?
C00D C00H 1.390(9) . ?
C00D C00M 1.387(8) . ?
C00E C00O 1.526(8) . ?
C00F C00Z 1.386(9) . ?
C00F C014 1.394(9) . ?
C00G C00I 1.383(9) . ?
C00H C00R 1.388(9) . ?
C00I C00Q 1.374(10) . ?
C00J C00U 1.395(9) . ?
C00J C00W 1.448(11) . ?
C00J C00Y 1.375(11) . ?
C00K C00T 1.454(9) . ?
C00M C00V 1.390(8) . ?
C00N C00R 1.390(10) . ?
C00N C00V 1.375(10) . ?
C00P C00X 1.397(9) . ?
C00Q C00X 1.371(10) . ?
C00S C010 1.348(11) . ?
C00S C012 1.376(12) . ?
C00T C00W 1.331(9) . ?
C00U C012 1.372(11) . ?
C00Y C010 1.378(12) . ?
C00Z C011 1.383(10) . ?
C011 C013 1.383(11) . ?
C013 C015 1.359(12) . ?
C014 C015 1.391(10) . ?

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
C00M O002 C009 118.2(5) . . ?
O003 N007 C00O 116.2(6) . . ?
O006 N007 O003 124.5(6) . . ?
O006 N007 C00O 119.3(6) . . ?
C00F C008 C00L 112.1(5) . . ?
C00F C008 C00O 119.4(5) . . ?
C00L C008 C00O 109.0(5) . . ?
O002 C009 C00A 111.7(5) . . ?
O002 C009 C00O 109.4(5) . . ?
C00A C009 C00O 113.0(5) . . ?
C00G C00A C009 120.1(6) . . ?
C00P C00A C009 122.3(6) . . ?
C00P C00A C00G 117.6(7) . . ?
O004 C00B C00C 122.2(7) . . ?
O004 C00B C00L 116.7(6) . . ?
C00C C00B C00L 121.0(7) . . ?
C00B C00C C00E 120.3(7) . . ?
C00K C00C C00B 117.9(7) . . ?
C00K C00C C00E 121.7(7) . . ?
C00H C00D C00E 121.6(6) . . ?
C00M C00D C00E 121.0(6) . . ?
C00M C00D C00H 117.4(6) . . ?
C00C C00E C00D 113.0(5) . . ?
C00C C00E C00O 113.9(5) . . ?
C00O C00E C00D 107.0(5) . . ?
C00Z C00F C008 119.2(6) . . ?
C00Z C00F C014 118.1(7) . . ?
C014 C00F C008 122.5(7) . . ?
C00I C00G C00A 121.1(7) . . ?
C00R C00H C00D 121.6(7) . . ?
C00Q C00I C00G 119.8(7) . . ?
C00U C00J C00W 122.0(9) . . ?
C00Y C00J C00U 116.2(10) . . ?
C00Y C00J C00W 121.5(8) . . ?
O005 C00K C00C 121.7(7) . . ?
O005 C00K C00T 115.0(7) . . ?
C00C C00K C00T 123.3(7) . . ?
C00B C00L C008 116.7(6) . . ?
C00D C00M O002 123.0(6) . . ?
C00D C00M C00V 122.1(6) . . ?
C00V C00M O002 114.8(6) . . ?
C00V C00N C00R 120.5(6) . . ?
N007 C00O C008 109.2(5) . . ?
N007 C00O C009 104.2(5) . . ?
C008 C00O C009 114.5(5) . . ?
C00E C00O N007 109.8(5) . . ?
C00E C00O C008 109.2(5) . . ?
C00E C00O C009 109.7(5) . . ?
C00A C00P C00X 121.4(7) . . ?
C00I C00Q Br01 119.6(6) . . ?
C00X C00Q Br01 119.6(6) . . ?
C00X C00Q C00I 120.8(7) . . ?
C00H C00R C00N 119.2(7) . . ?
C010 C00S C012 119.6(11) . . ?
C00W C00T C00K 124.6(7) . . ?
C012 C00U C00J 122.5(9) . . ?
C00N C00V C00M 119.1(7) . . ?
C00T C00W C00J 126.9(8) . . ?
C00Q C00X C00P 119.0(7) . . ?
C00J C00Y C010 121.3(9) . . ?
C011 C00Z C00F 120.7(8) . . ?
C00S C010 C00Y 121.1(10) . . ?
C00Z C011 C013 120.6(9) . . ?
C00U C012 C00S 119.1(9) . . ?
C015 C013 C011 119.2(9) . . ?
C015 C014 C00F 120.5(8) . . ?
C013 C015 C014 120.9(9) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.397
_oxdiff_exptl_absorpt_empirical_full_min 0.822
