# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1_100k_11
_database_code_depnum_ccdc_archive 'CCDC 2235298'
loop_
_audit_author_name
_audit_author_address
'Hilal Ahmad khan'
;Pondicherry University
India
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_audit_creation_date             2022-06-17
_audit_creation_method           
;
Olex2 1.3-ac4
(compiled 2018.12.18 svn.r3554 for Rigaku Oxford Diffraction, GUI svn.r1)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H18 Br N O6'
_chemical_formula_sum            'C23 H18 Br N O6'
_chemical_formula_weight         484.29
_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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 '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                   7.99040(10)
_cell_length_b                   22.6800(2)
_cell_length_c                   11.91330(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.6790(10)
_cell_angle_gamma                90
_cell_volume                     2148.36(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32118
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.0970
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   0.589
_shelx_estimated_absorpt_T_min   0.384
_exptl_absorpt_coefficient_mu    2.956
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             984
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            41106
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.182
_diffrn_reflns_theta_min         3.898
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     44.00 127.00   0.50    0.20    --   96.67-145.00 -60.00  166
  2  ω     44.00 127.00   0.50    0.20    --   96.67-145.00   0.00  166
  3  ω     22.00 106.00   0.50    0.20    --   96.67 -96.00  90.00  168
  4  ω     30.00 109.00   0.50    0.20    --   96.67-117.00  90.00  158
  5  ω     18.00  79.00   0.50    0.20    --   40.33-104.00 150.00  122
  6  ω     28.00 105.00   0.50    0.20    --   96.67 -77.00 120.00  154
  7  ω     41.00  99.00   0.50    0.20    --   40.33-138.00 -30.00  116
  8  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00 120.00   78
  9  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -30.00  108
 10  ω     28.00 105.00   0.50    0.20    --   96.67 -77.00 -90.00  154
 11  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00-180.00   78
 12  ω     41.00  99.00   0.50    0.20    --   40.33-138.00-180.00  116
 13  ω     29.00  83.00   0.50    0.20    --   96.67 -68.00 -60.00  108
 14  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00-150.00   54
 15  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -60.00   54
 16  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00 -30.00   54
 17  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00   0.00   54
 18  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  60.00   54
 19  ω     30.00  57.00   0.50    0.20    --   96.67 -50.00  90.00   54
 20  ω     29.00  68.00   0.50    0.20    --   96.67 -59.00 150.00   78
 21  ω    -26.00  43.00   0.50    0.20    --   40.33 -38.00  94.00  138
 22  ω    -30.00  31.00   0.50    0.20    --   40.33 -25.00 -30.00  122
 23  ω     82.00 167.00   0.50    0.20    --   96.67  25.00   0.00  170
 24  ω     75.00 164.00   0.50    0.20    --   96.67  59.00 -30.00  178
 25  ω     75.00 164.00   0.50    0.20    --   96.67  59.00   0.00  178
 26  ω     75.00 164.00   0.50    0.20    --   96.67  59.00 -90.00  178
 27  ω     75.00 164.00   0.50    0.20    --   96.67  59.00  30.00  178
 28  ω     78.00 163.00   0.50    0.20    --   96.67  50.00  60.00  170
 29  ω     75.00 164.00   0.50    0.20    --   96.67  59.00  90.00  178
 30  ω     70.00 165.00   0.50    0.20    --   96.67  77.00 120.00  190
 31  ω     14.00 109.00   0.50    0.20    --   40.33  77.00 150.00  190
 32  ω     70.00 165.00   0.50    0.20    --   96.67  77.00 150.00  190
 33  ω     78.00 163.00   0.50    0.20    --   96.67  50.00 -60.00  170
 34  ω     81.00 163.00   0.50    0.20    --   96.67  38.00-111.00  164
 35  ω     25.00 107.00   0.50    0.20    --   40.33  38.00-111.00  164
 36  ω     99.00 164.00   0.50    0.20    --   96.67 117.00-120.00  130
 37  ω    105.00 170.00   0.50    0.20    --   96.67  96.00-180.00  130
 38  ω    105.00 170.00   0.50    0.20    --   96.67  96.00-150.00  130
 39  ω     99.00 164.00   0.50    0.20    --   96.67 117.00 150.00  130
 40  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00-111.00  138
 41  ω    -24.00  35.00   0.50    0.20    --  -40.33  12.00-180.00  118
 42  ω    -31.00  30.00   0.50    0.20    --  -40.33  25.00 -30.00  122
 43  ω    -43.00  26.00   0.50    0.20    --  -40.33  38.00 -30.00  138
 44  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00  30.00   64
 45  ω    -47.00 -15.00   0.50    0.20    --  -82.50  42.00 120.00   64
 46  ω    -78.00   4.00   0.50    0.20    --  -40.33 104.00  30.00  164
 47  ω    -43.00 -16.00   0.50    0.20    --  -82.50  38.00-111.00   54
 48  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  30.00  192
 49  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  90.00  192
 50  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -60.00  192
 51  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00  60.00  192
 52  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -30.00  192
 53  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 -90.00  192
 54  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-120.00  192
 55  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-150.00  192
 56  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00-180.00  192
 57  ω   -110.00 -26.00   0.50    0.20    --  -40.33 -25.00 -60.00  168
 58  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00   0.00  192
 59  ω   -109.00 -13.00   0.50    0.20    --  -40.33 -77.00 150.00  192
 60  ω   -106.00 -25.00   0.50    0.20    --  -40.33 -38.00  94.00  162
 61  ω   -150.00 -69.00   0.50    0.20    --  -82.50 -33.00 150.00  162
 62  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00  90.00  192
 63  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00  30.00  192
 64  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00  60.00  192
 65  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 120.00  192
 66  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00   0.00  192
 67  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00 -60.00  192
 68  ω   -151.00 -55.00   0.50    0.20    --  -82.50 -77.00-180.00  192
 69  ω   -150.00 -58.00   0.50    0.20    --  -82.50 -68.00-150.00  184
 70  ω   -150.00 -58.00   0.50    0.20    --  -82.50 -68.00-120.00  184
 71  ω   -149.00 -67.00   0.50    0.20    --  -82.50 -38.00  94.00  164
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3853
_reflns_number_total             3922
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.402
_refine_diff_density_min         -0.707
_refine_diff_density_rms         0.087
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3922
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0371
_refine_ls_R_factor_gt           0.0367
_refine_ls_restrained_S_all      1.078
_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)+(0.0550P)²+1.4562P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.0978
_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 Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C3(H3), C11(H11), C6(H6), C8(H8), C17(H17), C19(H19), C5(H5),
 C7(H7), C18(H18)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C10(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 1.04183(3) 0.22850(2) 0.49205(2) 0.02154(11) Uani 1 1 d . . . . .
O2 O 0.83093(18) 0.61721(6) 0.69206(12) 0.0211(3) Uani 1 1 d . . . . .
O3 O 0.62769(17) 0.40650(6) 0.16950(11) 0.0175(3) Uani 1 1 d . . . . .
O6 O 0.6047(2) 0.28173(7) 0.04607(12) 0.0238(3) Uani 1 1 d . . . . .
O5 O 0.5683(2) 0.22208(6) 0.19238(13) 0.0229(3) Uani 1 1 d . . . . .
O4 O 0.80053(18) 0.48488(7) 0.17985(14) 0.0272(3) Uani 1 1 d . . . . .
O1 O 0.61379(19) 0.59040(7) 0.56856(14) 0.0295(4) Uani 1 1 d . . . . .
C15 C 0.5042(2) 0.50024(9) 0.14394(15) 0.0163(4) Uani 1 1 d . . . . .
C14 C 0.6610(2) 0.46421(9) 0.16565(16) 0.0168(4) Uani 1 1 d . . . . .
C2 C 0.8353(2) 0.32842(9) 0.43027(16) 0.0180(4) Uani 1 1 d . . . . .
C20 C 0.5148(3) 0.56180(9) 0.13188(16) 0.0184(4) Uani 1 1 d . . . . .
C16 C 0.3462(3) 0.47379(9) 0.13451(16) 0.0199(4) Uani 1 1 d . . . . .
H16 H 0.337357 0.432147 0.140193 0.024 Uiso 1 1 calc R . . . .
C3 C 0.7804(2) 0.38589(9) 0.44618(16) 0.0184(4) Uani 1 1 d . . . . .
H3 H 0.697178 0.402161 0.392550 0.022 Uiso 1 1 calc R . . . .
N1 N 0.7910(3) 0.62120(9) 0.12849(19) 0.0323(5) Uani 1 1 d . . . . .
C11 C 0.7576(2) 0.29225(9) 0.33691(17) 0.0174(4) Uani 1 1 d . . . . .
H11 H 0.730489 0.252675 0.353973 0.021 Uiso 1 1 calc R . . . .
C22 C 0.6274(3) 0.27044(8) 0.14548(18) 0.0182(4) Uani 1 1 d . . . . .
C6 C 1.0181(3) 0.33852(10) 0.60578(17) 0.0215(4) Uani 1 1 d . . . . .
H6 H 1.098059 0.321783 0.661054 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8428(3) 0.42042(9) 0.53779(17) 0.0191(4) Uani 1 1 d . . . . .
C8 C 0.8400(3) 0.52304(9) 0.61433(16) 0.0196(4) Uani 1 1 d . . . . .
H8 H 0.945106 0.517727 0.657843 0.024 Uiso 1 1 calc R . . . .
C17 C 0.2011(3) 0.50793(11) 0.11680(18) 0.0251(5) Uani 1 1 d . . . . .
H17 H 0.093850 0.489444 0.110377 0.030 Uiso 1 1 calc R . . . .
C12 C 0.7213(2) 0.30995(8) 0.22984(16) 0.0163(4) Uani 1 1 d . . . . .
C19 C 0.3686(3) 0.59573(10) 0.11448(17) 0.0233(4) Uani 1 1 d . . . . .
H19 H 0.376270 0.637304 0.106720 0.028 Uiso 1 1 calc R . . . .
C1 C 0.9562(2) 0.30558(10) 0.51253(16) 0.0184(4) Uani 1 1 d . . . . .
C5 C 0.9631(3) 0.39567(10) 0.61794(17) 0.0211(4) Uani 1 1 d . . . . .
H5 H 1.007109 0.418406 0.681060 0.025 Uiso 1 1 calc R . . . .
C7 C 0.7748(3) 0.47975(9) 0.54820(17) 0.0207(4) Uani 1 1 d . . . . .
H7 H 0.673077 0.488385 0.502942 0.025 Uiso 1 1 calc R . . . .
C13 C 0.7753(2) 0.36795(9) 0.18456(17) 0.0177(4) Uani 1 1 d . . . . .
H13A H 0.863339 0.386056 0.238019 0.021 Uiso 1 1 calc R . . . .
H13B H 0.822141 0.362000 0.111504 0.021 Uiso 1 1 calc R . . . .
C9 C 0.7485(3) 0.57910(9) 0.61966(16) 0.0194(4) Uani 1 1 d . . . . .
C18 C 0.2122(3) 0.56862(10) 0.10854(18) 0.0258(5) Uani 1 1 d . . . . .
H18 H 0.112768 0.591776 0.098781 0.031 Uiso 1 1 calc R . . . .
C21 C 0.6732(3) 0.59274(9) 0.13210(18) 0.0230(4) Uani 1 1 d . . . . .
C23 C 0.4773(3) 0.18164(10) 0.11413(19) 0.0258(5) Uani 1 1 d . . . . .
H23A H 0.552186 0.167511 0.059530 0.039 Uiso 1 1 calc GR . . . .
H23B H 0.381039 0.202042 0.074164 0.039 Uiso 1 1 calc GR . . . .
H23C H 0.437346 0.148063 0.155828 0.039 Uiso 1 1 calc GR . . . .
C10 C 0.7458(3) 0.67233(10) 0.70787(19) 0.0258(5) Uani 1 1 d . . . . .
H10A H 0.713364 0.690487 0.634284 0.039 Uiso 1 1 calc GR . . . .
H10B H 0.821309 0.698918 0.753685 0.039 Uiso 1 1 calc GR . . . .
H10C H 0.644978 0.664976 0.746377 0.039 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.902(2) . ?
O2 C9 1.346(2) . ?
O2 C10 1.444(3) . ?
O3 C14 1.337(2) . ?
O3 C13 1.465(2) . ?
O6 C22 1.208(3) . ?
O5 C22 1.338(2) . ?
O5 C23 1.451(3) . ?
O4 C14 1.206(2) . ?
O1 C9 1.210(3) . ?
C15 C14 1.496(3) . ?
C15 C20 1.407(3) . ?
C15 C16 1.392(3) . ?
C2 C3 1.394(3) . ?
C2 C11 1.469(3) . ?
C2 C1 1.405(3) . ?
C20 C19 1.397(3) . ?
C20 C21 1.447(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(3) . ?
C3 H3 0.9500 . ?
C3 C4 1.395(3) . ?
N1 C21 1.145(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.341(3) . ?
C22 C12 1.493(3) . ?
C6 H6 0.9500 . ?
C6 C1 1.389(3) . ?
C6 C5 1.381(3) . ?
C4 C5 1.403(3) . ?
C4 C7 1.461(3) . ?
C8 H8 0.9500 . ?
C8 C7 1.332(3) . ?
C8 C9 1.471(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(3) . ?
C12 C13 1.501(3) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(3) . ?
C5 H5 0.9500 . ?
C7 H7 0.9500 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C18 H18 0.9500 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 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 O2 C10 115.61(16) . . ?
C14 O3 C13 115.33(15) . . ?
C22 O5 C23 115.14(17) . . ?
C20 C15 C14 120.11(17) . . ?
C16 C15 C14 121.03(18) . . ?
C16 C15 C20 118.86(18) . . ?
O3 C14 C15 111.99(16) . . ?
O4 C14 O3 124.05(18) . . ?
O4 C14 C15 123.95(18) . . ?
C3 C2 C11 120.64(18) . . ?
C3 C2 C1 116.99(18) . . ?
C1 C2 C11 122.14(19) . . ?
C15 C20 C21 122.86(18) . . ?
C19 C20 C15 120.26(19) . . ?
C19 C20 C21 116.84(19) . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.49(19) . . ?
C17 C16 H16 119.8 . . ?
C2 C3 H3 118.7 . . ?
C2 C3 C4 122.56(18) . . ?
C4 C3 H3 118.7 . . ?
C2 C11 H11 117.0 . . ?
C12 C11 C2 126.02(18) . . ?
C12 C11 H11 117.0 . . ?
O6 C22 O5 123.96(19) . . ?
O6 C22 C12 123.34(18) . . ?
O5 C22 C12 112.68(18) . . ?
C1 C6 H6 120.1 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C1 119.82(19) . . ?
C3 C4 C5 118.41(19) . . ?
C3 C4 C7 118.43(18) . . ?
C5 C4 C7 123.11(18) . . ?
C7 C8 H8 120.2 . . ?
C7 C8 C9 119.70(19) . . ?
C9 C8 H8 120.2 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C11 C12 C22 120.51(18) . . ?
C11 C12 C13 124.14(18) . . ?
C22 C12 C13 115.31(17) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 119.9(2) . . ?
C18 C19 H19 120.0 . . ?
C2 C1 Br1 118.73(15) . . ?
C6 C1 Br1 119.54(15) . . ?
C6 C1 C2 121.7(2) . . ?
C6 C5 C4 120.51(19) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C4 C7 H7 116.5 . . ?
C8 C7 C4 126.99(19) . . ?
C8 C7 H7 116.5 . . ?
O3 C13 C12 108.09(15) . . ?
O3 C13 H13A 110.1 . . ?
O3 C13 H13B 110.1 . . ?
C12 C13 H13A 110.1 . . ?
C12 C13 H13B 110.1 . . ?
H13A C13 H13B 108.4 . . ?
O2 C9 C8 111.64(17) . . ?
O1 C9 O2 122.74(19) . . ?
O1 C9 C8 125.60(19) . . ?
C17 C18 C19 120.07(19) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
N1 C21 C20 174.2(2) . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O2 C10 H10A 109.5 . . ?
O2 C10 H10B 109.5 . . ?
O2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 C22 C12 C11 -173.0(2) . . . . ?
O6 C22 C12 C13 4.8(3) . . . . ?
O5 C22 C12 C11 8.4(3) . . . . ?
O5 C22 C12 C13 -173.89(16) . . . . ?
C15 C20 C19 C18 -0.3(3) . . . . ?
C15 C16 C17 C18 -0.1(3) . . . . ?
C14 O3 C13 C12 159.04(16) . . . . ?
C14 C15 C20 C19 -178.37(17) . . . . ?
C14 C15 C20 C21 4.2(3) . . . . ?
C14 C15 C16 C17 178.56(18) . . . . ?
C2 C3 C4 C5 -1.3(3) . . . . ?
C2 C3 C4 C7 -178.81(18) . . . . ?
C2 C11 C12 C22 -174.14(18) . . . . ?
C2 C11 C12 C13 8.3(3) . . . . ?
C20 C15 C14 O3 -177.07(16) . . . . ?
C20 C15 C14 O4 4.1(3) . . . . ?
C20 C15 C16 C17 -1.9(3) . . . . ?
C20 C19 C18 C17 -1.7(3) . . . . ?
C16 C15 C14 O3 2.5(2) . . . . ?
C16 C15 C14 O4 -176.38(19) . . . . ?
C16 C15 C20 C19 2.1(3) . . . . ?
C16 C15 C20 C21 -175.37(18) . . . . ?
C16 C17 C18 C19 1.9(3) . . . . ?
C3 C2 C11 C12 45.1(3) . . . . ?
C3 C2 C1 Br1 -177.64(14) . . . . ?
C3 C2 C1 C6 0.2(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C3 C4 C7 C8 -165.1(2) . . . . ?
C11 C2 C3 C4 175.69(18) . . . . ?
C11 C2 C1 Br1 7.9(3) . . . . ?
C11 C2 C1 C6 -174.26(18) . . . . ?
C11 C12 C13 O3 -106.0(2) . . . . ?
C22 C12 C13 O3 76.4(2) . . . . ?
C1 C2 C3 C4 1.2(3) . . . . ?
C1 C2 C11 C12 -140.7(2) . . . . ?
C1 C6 C5 C4 1.1(3) . . . . ?
C5 C6 C1 Br1 176.49(15) . . . . ?
C5 C6 C1 C2 -1.3(3) . . . . ?
C5 C4 C7 C8 17.6(3) . . . . ?
C7 C4 C5 C6 177.50(19) . . . . ?
C7 C8 C9 O2 178.78(19) . . . . ?
C7 C8 C9 O1 0.5(3) . . . . ?
C13 O3 C14 O4 -4.2(3) . . . . ?
C13 O3 C14 C15 176.93(15) . . . . ?
C9 C8 C7 C4 -176.05(18) . . . . ?
C21 C20 C19 C18 177.32(19) . . . . ?
C23 O5 C22 O6 2.0(3) . . . . ?
C23 O5 C22 C12 -179.34(17) . . . . ?
C10 O2 C9 O1 1.8(3) . . . . ?
C10 O2 C9 C8 -176.55(17) . . . . ?

_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
;
####################################################################### 
# 
# 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_MA_CY_103
_database_code_depnum_ccdc_archive 'CCDC 2235316'
loop_
_audit_author_name
_audit_author_address
'Hilal Ahmad khan'
;Pondicherry University
India
;
_audit_update_record             
;
2023-01-10 deposited with the CCDC.	2023-03-29 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H22 Cl N O6'
_chemical_formula_iupac          ?
_chemical_formula_weight         515.92

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.1628(5)
_cell_length_b                   20.3645(10)
_cell_length_c                   10.9319(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.967(2)
_cell_angle_gamma                90
_cell_volume                     2471.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_theta_min      2.6760
_cell_measurement_theta_max      28.4005
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       Nill
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_exptl_crystal_density_diffrn    1.386
_exptl_crystal_density_meas      Nill
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1072

_exptl_absorpt_coefficient_mu    0.201
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.7259
_exptl_absorpt_correction_T_max  0.7457

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              ?

_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  microfocus
_diffrn_measurement_method       APEXIII

_diffrn_detector_area_resol_mean 10.4167

_diffrn_reflns_number            45525
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_full        28.47
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_special_details          
;
;

_reflns_number_total             6212
_reflns_number_gt                5224
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_gt          0.1238
_refine_ls_wR_factor_ref         0.1341
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_number_reflns         6212
_refine_ls_number_parameters     336
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.298
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       ?
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl01 0.38429(3) 0.59595(2) 0.28126(3) 0.01804(11) Uani d . . . 1 . .
O O002 0.11909(7) 0.50972(4) 0.72380(7) 0.0140(2) Uani d . . . 1 . .
O O003 0.30087(8) 0.68583(4) 0.66982(9) 0.0197(2) Uani d . . . 1 . .
O O004 0.55986(8) 0.19200(4) 0.50091(9) 0.0187(2) Uani d . . . 1 . .
O O005 0.10634(8) 0.66883(5) 0.69304(9) 0.0226(2) Uani d . . . 1 . .
O O006 0.38968(8) 0.18846(4) 0.59377(9) 0.0212(2) Uani d . . . 1 . .
O O007 -0.07213(8) 0.47564(5) 0.68521(9) 0.0259(2) Uani d . . . 1 . .
N N008 0.35554(10) 0.47928(6) 0.88564(11) 0.0258(3) Uani d . . . 1 . .
C C009 0.33475(10) 0.51474(6) 0.46686(11) 0.0118(2) Uani d . . . 1 . .
C C00A 0.30798(10) 0.57465(6) 0.53388(10) 0.0113(2) Uani d . . . 1 . .
H H00A 0.362772 0.608945 0.531929 0.014 Uiso calc U . R 1 . .
C C00B 0.21355(11) 0.58544(6) 0.59749(11) 0.0119(2) Uani d . . . 1 . .
C C00C 0.32840(10) 0.45226(6) 0.51821(11) 0.0127(2) Uani d . . . 1 . .
H H00C 0.30224 0.447813 0.595822 0.015 Uiso calc U . R 1 . .
C C00D 0.44706(11) 0.28731(6) 0.49299(11) 0.0142(3) Uani d . . . 1 . .
H H00D 0.505868 0.30219 0.445367 0.017 Uiso calc U . R 1 . .
C C00E 0.26428(11) 0.31812(6) 0.59671(11) 0.0137(3) Uani d . . . 1 . .
C C00F 0.02056(11) 0.47778(6) 0.75167(11) 0.0144(3) Uani d . . . 1 . .
C C00G 0.15050(11) 0.43715(6) 0.94405(11) 0.0146(3) Uani d . . . 1 . .
C C00H 0.37488(10) 0.51931(6) 0.34992(11) 0.0127(2) Uani d . . . 1 . .
C C00I 0.36094(10) 0.33051(6) 0.51490(11) 0.0128(3) Uani d . . . 1 . .
C C00J 0.03831(11) 0.44464(6) 0.87402(11) 0.0137(3) Uani d . . . 1 . .
C C00K 0.19939(11) 0.64990(6) 0.65792(11) 0.0140(3) Uani d . . . 1 . .
C C00L 0.36054(11) 0.39623(6) 0.45539(11) 0.0125(2) Uani d . . . 1 . .
C C00M 0.10965(11) 0.53963(6) 0.60216(11) 0.0133(3) Uani d . . . 1 . .
H H00B 0.034357 0.563489 0.587095 0.016 Uiso calc U . R 1 . .
H H00E 0.111527 0.505976 0.53959 0.016 Uiso calc U . R 1 . .
C C00N 0.45839(11) 0.21884(6) 0.53634(11) 0.0140(3) Uani d . . . 1 . .
C C00O 0.39679(11) 0.40319(6) 0.33697(12) 0.0145(3) Uani d . . . 1 . .
H H00O 0.415819 0.366114 0.293238 0.017 Uiso calc U . R 1 . .
C C00P 0.14402(11) 0.32338(6) 0.54842(12) 0.0180(3) Uani d . . . 1 . .
H H00P 0.124994 0.335318 0.466594 0.022 Uiso calc U . R 1 . .
C C00Q 0.40449(11) 0.46465(6) 0.28473(11) 0.0149(3) Uani d . . . 1 . .
H H00Q 0.429328 0.469127 0.206553 0.018 Uiso calc U . R 1 . .
C C00R 0.29140(12) 0.30289(6) 0.72090(12) 0.0176(3) Uani d . . . 1 . .
H H00R 0.371323 0.300442 0.75446 0.021 Uiso calc U . R 1 . .
C C00S 0.15803(12) 0.40291(6) 1.05510(12) 0.0180(3) Uani d . . . 1 . .
H H00S 0.232345 0.397703 1.101032 0.022 Uiso calc U . R 1 . .
C C00T 0.26251(11) 0.46174(6) 0.90684(12) 0.0170(3) Uani d . . . 1 . .
C C00U -0.06311(11) 0.41777(7) 0.91796(12) 0.0176(3) Uani d . . . 1 . .
H H00U -0.137796 0.422347 0.872455 0.021 Uiso calc U . R 1 . .
C C00V 0.05568(12) 0.37665(7) 1.09739(12) 0.0208(3) Uani d . . . 1 . .
H H00V 0.061096 0.35403 1.171666 0.025 Uiso calc U . R 1 . .
C C00W 0.19962(13) 0.29139(7) 0.79456(12) 0.0205(3) Uani d . . . 1 . .
H H00W 0.218246 0.281401 0.877362 0.025 Uiso calc U . R 1 . .
C C00X -0.05455(13) 0.38418(7) 1.02882(13) 0.0218(3) Uani d . . . 1 . .
H H00X -0.123429 0.366606 1.057187 0.026 Uiso calc U . R 1 . .
C C00Y 0.58178(12) 0.12424(6) 0.53797(13) 0.0194(3) Uani d . . . 1 . .
H H00F 0.655615 0.109431 0.509364 0.029 Uiso calc U . R 1 . .
H H00G 0.516428 0.097288 0.50302 0.029 Uiso calc U . R 1 . .
H H00H 0.58781 0.121206 0.626027 0.029 Uiso calc U . R 1 . .
C C00Z 0.08064(13) 0.29471(7) 0.74539(13) 0.0220(3) Uani d . . . 1 . .
H H00Z 0.019447 0.286143 0.794752 0.026 Uiso calc U . R 1 . .
C C010 0.05234(12) 0.31081(7) 0.62242(14) 0.0233(3) Uani d . . . 1 . .
H H010 -0.027776 0.313198 0.589463 0.028 Uiso calc U . R 1 . .
C C011 0.29051(13) 0.74978(6) 0.72456(13) 0.0241(3) Uani d . . . 1 . .
H H01A 0.36776 0.770952 0.732592 0.036 Uiso calc U . R 1 . .
H H01B 0.262796 0.745036 0.804338 0.036 Uiso calc U . R 1 . .
H H01C 0.234066 0.775887 0.673185 0.036 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl01 C00H . 1.7398(12) ?
O002 C00F . 1.3399(15) ?
O002 C00M . 1.4565(14) ?
O003 C00K . 1.3435(14) ?
O003 C011 . 1.4428(15) ?
O004 C00N . 1.3501(15) ?
O004 C00Y . 1.4517(15) ?
O005 C00K . 1.2074(15) ?
O006 C00N . 1.2104(15) ?
O007 C00F . 1.2017(15) ?
N008 C00T . 1.1444(17) ?
C009 C00C . 1.3955(16) ?
C009 C00H . 1.4009(17) ?
C009 C00A . 1.4698(16) ?
C00A C00B . 1.3399(17) ?
C00A H00A . 0.93 ?
C00B C00K . 1.4853(17) ?
C00B C00M . 1.4934(17) ?
C00C C00L . 1.3976(17) ?
C00C H00C . 0.93 ?
C00D C00I . 1.3429(17) ?
C00D C00N . 1.4739(17) ?
C00D H00D . 0.93 ?
C00E C00P . 1.3946(17) ?
C00E C00R . 1.3949(18) ?
C00E C00I . 1.4927(17) ?
C00F C00J . 1.4928(17) ?
C00G C00S . 1.3948(18) ?
C00G C00J . 1.4066(17) ?
C00G C00T . 1.4442(18) ?
C00H C00Q . 1.3802(17) ?
C00I C00L . 1.4881(16) ?
C00J C00U . 1.3874(17) ?
C00L C00O . 1.4031(18) ?
C00M H00B . 0.97 ?
C00M H00E . 0.97 ?
C00O C00Q . 1.3821(17) ?
C00O H00O . 0.93 ?
C00P C010 . 1.3926(19) ?
C00P H00P . 0.93 ?
C00Q H00Q . 0.93 ?
C00R C00W . 1.3872(19) ?
C00R H00R . 0.93 ?
C00S C00V . 1.3838(19) ?
C00S H00S . 0.93 ?
C00U C00X . 1.3863(19) ?
C00U H00U . 0.93 ?
C00V C00X . 1.3812(19) ?
C00V H00V . 0.93 ?
C00W C00Z . 1.382(2) ?
C00W H00W . 0.93 ?
C00X H00X . 0.93 ?
C00Y H00F . 0.96 ?
C00Y H00G . 0.96 ?
C00Y H00H . 0.96 ?
C00Z C010 . 1.388(2) ?
C00Z H00Z . 0.93 ?
C010 H010 . 0.93 ?
C011 H01A . 0.96 ?
C011 H01B . 0.96 ?
C011 H01C . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C00F O002 C00M . . 115.31(9) ?
C00K O003 C011 . . 115.37(10) ?
C00N O004 C00Y . . 115.27(10) ?
C00C C009 C00H . . 117.52(11) ?
C00C C009 C00A . . 122.33(11) ?
C00H C009 C00A . . 120.05(11) ?
C00B C00A C009 . . 127.34(11) ?
C00B C00A H00A . . 116.3 ?
C009 C00A H00A . . 116.3 ?
C00A C00B C00K . . 120.10(11) ?
C00A C00B C00M . . 124.81(11) ?
C00K C00B C00M . . 114.71(10) ?
C009 C00C C00L . . 121.36(11) ?
C009 C00C H00C . . 119.3 ?
C00L C00C H00C . . 119.3 ?
C00I C00D C00N . . 126.98(11) ?
C00I C00D H00D . . 116.5 ?
C00N C00D H00D . . 116.5 ?
C00P C00E C00R . . 119.24(12) ?
C00P C00E C00I . . 119.18(11) ?
C00R C00E C00I . . 121.56(11) ?
O007 C00F O002 . . 123.75(11) ?
O007 C00F C00J . . 123.44(11) ?
O002 C00F C00J . . 112.81(10) ?
C00S C00G C00J . . 119.84(12) ?
C00S C00G C00T . . 116.29(11) ?
C00J C00G C00T . . 123.85(11) ?
C00Q C00H C009 . . 122.28(11) ?
C00Q C00H Cl01 . . 118.18(9) ?
C009 C00H Cl01 . . 119.51(9) ?
C00D C00I C00L . . 118.75(11) ?
C00D C00I C00E . . 124.87(11) ?
C00L C00I C00E . . 116.38(10) ?
C00U C00J C00G . . 118.76(11) ?
C00U C00J C00F . . 116.84(11) ?
C00G C00J C00F . . 124.36(11) ?
O005 C00K O003 . . 122.68(11) ?
O005 C00K C00B . . 123.94(11) ?
O003 C00K C00B . . 113.37(10) ?
C00C C00L C00O . . 118.97(11) ?
C00C C00L C00I . . 120.58(11) ?
C00O C00L C00I . . 120.41(11) ?
O002 C00M C00B . . 108.04(9) ?
O002 C00M H00B . . 110.1 ?
C00B C00M H00B . . 110.1 ?
O002 C00M H00E . . 110.1 ?
C00B C00M H00E . . 110.1 ?
H00B C00M H00E . . 108.4 ?
O006 C00N O004 . . 122.52(11) ?
O006 C00N C00D . . 127.77(11) ?
O004 C00N C00D . . 109.71(10) ?
C00Q C00O C00L . . 120.59(11) ?
C00Q C00O H00O . . 119.7 ?
C00L C00O H00O . . 119.7 ?
C010 C00P C00E . . 120.18(12) ?
C010 C00P H00P . . 119.9 ?
C00E C00P H00P . . 119.9 ?
C00H C00Q C00O . . 119.24(11) ?
C00H C00Q H00Q . . 120.4 ?
C00O C00Q H00Q . . 120.4 ?
C00W C00R C00E . . 120.25(13) ?
C00W C00R H00R . . 119.9 ?
C00E C00R H00R . . 119.9 ?
C00V C00S C00G . . 120.45(12) ?
C00V C00S H00S . . 119.8 ?
C00G C00S H00S . . 119.8 ?
N008 C00T C00G . . 174.71(13) ?
C00X C00U C00J . . 120.84(12) ?
C00X C00U H00U . . 119.6 ?
C00J C00U H00U . . 119.6 ?
C00X C00V C00S . . 119.72(12) ?
C00X C00V H00V . . 120.1 ?
C00S C00V H00V . . 120.1 ?
C00Z C00W C00R . . 120.27(13) ?
C00Z C00W H00W . . 119.9 ?
C00R C00W H00W . . 119.9 ?
C00V C00X C00U . . 120.38(12) ?
C00V C00X H00X . . 119.8 ?
C00U C00X H00X . . 119.8 ?
O004 C00Y H00F . . 109.5 ?
O004 C00Y H00G . . 109.5 ?
H00F C00Y H00G . . 109.5 ?
O004 C00Y H00H . . 109.5 ?
H00F C00Y H00H . . 109.5 ?
H00G C00Y H00H . . 109.5 ?
C00W C00Z C010 . . 120.08(13) ?
C00W C00Z H00Z . . 120.0 ?
C010 C00Z H00Z . . 120.0 ?
C00Z C010 C00P . . 119.93(13) ?
C00Z C010 H010 . . 120.0 ?
C00P C010 H010 . . 120.0 ?
O003 C011 H01A . . 109.5 ?
O003 C011 H01B . . 109.5 ?
H01A C011 H01B . . 109.5 ?
O003 C011 H01C . . 109.5 ?
H01A C011 H01C . . 109.5 ?
H01B C011 H01C . . 109.5 ?



