# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# 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_2yy-c-3
_database_code_depnum_ccdc_archive 'CCDC 1942427'
loop_
_audit_author_name
_audit_author_address
'Xiong-Li Liu'
;guizhou university
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2019-08-29 downloaded from the CCDC.
;
_audit_creation_date             2019-03-12
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C33 H30 Br N O6'
_chemical_formula_sum            'C33 H30 Br N O6'
_chemical_formula_weight         616.49
_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                   8.1114(12)
_cell_length_b                   35.404(3)
_cell_length_c                   9.9824(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.195(16)
_cell_angle_gamma                90
_cell_volume                     2779.1(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1006
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      63.8030
_cell_measurement_theta_min      2.4540
_shelx_estimated_absorpt_T_max   0.830
_shelx_estimated_absorpt_T_min   0.777
_exptl_absorpt_coefficient_mu    2.416
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46269
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (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    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.1324
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            10494
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.775
_diffrn_reflns_theta_min         2.496
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2684
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      4.00  74.00   1.00    4.00    --   40.98 -99.00 -60.00   70
  2  ω     62.00  93.00   1.00    5.00    --  106.95 -45.00 -60.00   31
  3  ω     97.00 130.00   1.00    5.00    --  106.95 -45.00 -60.00   33
  4  ω     82.00 108.00   1.00    5.00    --  106.95 -61.00  90.00   26
  5  ω     79.00 178.00   1.00    5.00    --  106.95  30.00 120.00   99
  6  ω     94.00 156.00   1.00    5.00    --  106.95 125.00  30.00   62
  7  ω     36.00  87.00   1.00    4.00    --   40.98  38.00-180.00   51
  8  ω     28.00 108.00   1.00    5.00    --  106.95 -95.00   0.00   80
  9  ω     39.00 113.00   1.00    5.00    --  106.95-125.00-120.00   74
 10  ω   -117.00 -10.00   1.00    4.00    --  -40.98 -77.00  60.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0581055000
_diffrn_orient_matrix_UB_12      -0.0399212000
_diffrn_orient_matrix_UB_13      0.0532528000
_diffrn_orient_matrix_UB_21      0.1300764000
_diffrn_orient_matrix_UB_22      0.0173246000
_diffrn_orient_matrix_UB_23      0.1233946000
_diffrn_orient_matrix_UB_31      -0.1346282000
_diffrn_orient_matrix_UB_32      -0.0003165000
_diffrn_orient_matrix_UB_33      0.0851915000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3099
_reflns_number_total             5417
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.628
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         5417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.028
_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)+(0.0678P)²+0.0550P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1684
_refine_ls_wR_factor_ref         0.2052
_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:
 C8(H8), C11(H11), C10(H10), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C23(H23), C22(H22), C20(H20), C25(H25), C2(H2), C5(H5), C18(H18),
 C26(H26), C19(H19), C27(H27), C4(H4)
2.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C), C33(H33A,H33B,H33C), C32(H32A,H32B,H32C), C31(H31A,H31B,
 H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.31773(10) 0.73227(2) 0.36023(10) 0.0517(3) Uani 1 1 d . . . . .
O4 O 0.8162(5) 0.60658(11) 0.8730(5) 0.0309(9) Uani 1 1 d . . . . .
O1 O 0.9928(5) 0.47455(12) 0.8616(5) 0.0334(10) Uani 1 1 d . . . . .
O5 O 1.0180(6) 0.70104(12) 0.7357(5) 0.0392(11) Uani 1 1 d . . . . .
O6 O 0.8234(6) 0.68104(12) 0.8489(5) 0.0360(10) Uani 1 1 d . . . . .
O2 O 0.4893(5) 0.50268(12) 0.8073(5) 0.0321(10) Uani 1 1 d . . . . .
O3 O 0.2702(6) 0.52760(14) 0.5264(6) 0.0514(14) Uani 1 1 d . . . . .
N1 N 0.9047(6) 0.64134(13) 0.7054(5) 0.0276(11) Uani 1 1 d . . . . .
C8 C 0.7771(7) 0.52223(15) 0.7974(6) 0.0253(12) Uani 1 1 d . . . . .
H8 H 0.784767 0.538538 0.877981 0.030 Uiso 1 1 calc R . . . .
C13 C 0.8782(7) 0.54023(16) 0.7056(6) 0.0282(13) Uani 1 1 d . . . . .
H13A H 0.878918 0.523319 0.629261 0.034 Uiso 1 1 calc R . . . .
H13B H 0.994931 0.543453 0.758154 0.034 Uiso 1 1 calc R . . . .
C17 C 0.9105(8) 0.57925(18) 0.4198(7) 0.0325(14) Uani 1 1 d . . . . .
H17 H 0.876808 0.554513 0.396410 0.039 Uiso 1 1 calc R . . . .
C14 C 0.8390(7) 0.60941(16) 0.7590(6) 0.0266(13) Uani 1 1 d . . . . .
C16 C 0.8921(7) 0.59503(16) 0.5425(7) 0.0283(13) Uani 1 1 d . . . . .
C11 C 0.6086(7) 0.57626(16) 0.5788(7) 0.0280(13) Uani 1 1 d . . . . .
H11 H 0.594309 0.560047 0.497144 0.034 Uiso 1 1 calc R . . . .
C24 C 0.4143(8) 0.68505(19) 0.4292(8) 0.0395(16) Uani 1 1 d . . . . .
C23 C 0.4544(8) 0.65928(19) 0.3388(7) 0.0385(15) Uani 1 1 d . . . . .
H23 H 0.442535 0.665510 0.246393 0.046 Uiso 1 1 calc R . . . .
C22 C 0.5133(8) 0.62360(18) 0.3883(7) 0.0343(15) Uani 1 1 d . . . . .
H22 H 0.537794 0.605696 0.327821 0.041 Uiso 1 1 calc R . . . .
C21 C 0.5359(7) 0.61455(16) 0.5282(7) 0.0287(13) Uani 1 1 d . . . . .
C10 C 0.5121(8) 0.55703(17) 0.6762(7) 0.0303(14) Uani 1 1 d . . . . .
H10 H 0.521129 0.572779 0.758389 0.036 Uiso 1 1 calc R . . . .
C15 C 0.9411(8) 0.63203(17) 0.5759(7) 0.0302(13) Uani 1 1 d . . . . .
C20 C 1.0104(8) 0.65419(17) 0.4902(7) 0.0325(14) Uani 1 1 d . . . . .
H20 H 1.043451 0.678974 0.513373 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4369(8) 0.67716(18) 0.5676(8) 0.0379(16) Uani 1 1 d . . . . .
H25 H 0.412838 0.695194 0.627843 0.046 Uiso 1 1 calc R . . . .
C2 C 0.7682(8) 0.42303(17) 0.9493(7) 0.0308(14) Uani 1 1 d . . . . .
H2 H 0.881359 0.415636 0.964652 0.037 Uiso 1 1 calc R . . . .
C12 C 0.8076(8) 0.57870(17) 0.6475(7) 0.0287(13) Uani 1 1 d . . . . .
C5 C 0.4307(8) 0.44540(17) 0.9036(6) 0.0297(13) Uani 1 1 d . . . . .
H5 H 0.317559 0.452783 0.888174 0.036 Uiso 1 1 calc R . . . .
C9 C 0.5881(7) 0.51898(18) 0.7191(7) 0.0320(14) Uani 1 1 d . . . . .
H9 H 0.578081 0.503080 0.637117 0.038 Uiso 1 1 calc R . . . .
C18 C 0.9807(8) 0.6015(2) 0.3324(7) 0.0369(15) Uani 1 1 d . . . . .
H18 H 0.994926 0.591439 0.249845 0.044 Uiso 1 1 calc R . . . .
C26 C 0.4971(8) 0.64136(17) 0.6155(7) 0.0331(14) Uani 1 1 d . . . . .
H26 H 0.511073 0.635544 0.708516 0.040 Uiso 1 1 calc R . . . .
C29 C 0.9254(8) 0.67781(18) 0.7670(7) 0.0342(14) Uani 1 1 d . . . . .
C1 C 0.7192(7) 0.45770(17) 0.8869(6) 0.0279(13) Uani 1 1 d . . . . .
C7 C 0.8446(8) 0.48345(18) 0.8480(7) 0.0307(14) Uani 1 1 d . . . . .
C6 C 0.5493(8) 0.46880(17) 0.8650(7) 0.0308(14) Uani 1 1 d . . . . .
C3 C 0.6539(8) 0.39920(17) 0.9891(6) 0.0314(14) Uani 1 1 d . . . . .
C28 C 0.7106(9) 0.36231(18) 1.0576(8) 0.0422(17) Uani 1 1 d . . . . .
H28A H 0.816333 0.354994 1.038224 0.063 Uiso 1 1 calc GR . . . .
H28B H 0.626119 0.343379 1.022969 0.063 Uiso 1 1 calc GR . . . .
H28C H 0.725676 0.364833 1.155603 0.063 Uiso 1 1 calc GR . . . .
C19 C 1.0290(8) 0.63798(19) 0.3676(7) 0.0359(15) Uani 1 1 d . . . . .
H19 H 1.075394 0.652336 0.307883 0.043 Uiso 1 1 calc R . . . .
C27 C 0.3263(8) 0.5533(2) 0.5997(7) 0.0371(15) Uani 1 1 d . . . . .
H27 H 0.251928 0.572409 0.610897 0.045 Uiso 1 1 calc R . . . .
C30 C 0.8329(9) 0.71367(18) 0.9430(7) 0.0392(16) Uani 1 1 d . . . . .
C4 C 0.4835(8) 0.41121(18) 0.9648(7) 0.0360(15) Uani 1 1 d . . . . .
H4 H 0.404512 0.395599 0.990790 0.043 Uiso 1 1 calc R . . . .
C33 C 0.7892(9) 0.74951(19) 0.8619(8) 0.0458(18) Uani 1 1 d . . . . .
H33A H 0.878137 0.755521 0.817229 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.777471 0.769708 0.923038 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.684113 0.746248 0.793387 0.069 Uiso 1 1 calc GR . . . .
C32 C 0.6986(9) 0.7031(2) 1.0194(8) 0.0453(18) Uani 1 1 d . . . . .
H32A H 0.591851 0.699001 0.953831 0.068 Uiso 1 1 calc GR . . . .
H32B H 0.686805 0.723278 1.080708 0.068 Uiso 1 1 calc GR . . . .
H32C H 0.732476 0.680478 1.071715 0.068 Uiso 1 1 calc GR . . . .
C31 C 1.0064(10) 0.7150(2) 1.0405(8) 0.0491(18) Uani 1 1 d . . . . .
H31A H 1.032224 0.690921 1.084719 0.074 Uiso 1 1 calc GR . . . .
H31B H 1.008383 0.734107 1.109135 0.074 Uiso 1 1 calc GR . . . .
H31C H 1.089547 0.720896 0.989737 0.074 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 C24 1.902(7) . ?
O4 C14 1.201(7) . ?
O1 C7 1.218(7) . ?
O5 C29 1.206(7) . ?
O6 C29 1.303(7) . ?
O6 C30 1.479(7) . ?
O2 C9 1.448(7) . ?
O2 C6 1.367(7) . ?
O3 C27 1.187(8) . ?
N1 C14 1.411(7) . ?
N1 C15 1.433(8) . ?
N1 C29 1.422(8) . ?
C8 H8 0.9800 . ?
C8 C13 1.512(7) . ?
C8 C9 1.545(8) . ?
C8 C7 1.518(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 C12 1.535(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.387(8) . ?
C17 C18 1.396(9) . ?
C14 C12 1.532(8) . ?
C16 C15 1.386(8) . ?
C16 C12 1.502(8) . ?
C11 H11 0.9800 . ?
C11 C21 1.515(8) . ?
C11 C10 1.547(8) . ?
C11 C12 1.594(8) . ?
C24 C23 1.377(9) . ?
C24 C25 1.377(10) . ?
C23 H23 0.9300 . ?
C23 C22 1.397(9) . ?
C22 H22 0.9300 . ?
C22 C21 1.400(9) . ?
C21 C26 1.376(8) . ?
C10 H10 0.9800 . ?
C10 C9 1.499(8) . ?
C10 C27 1.519(9) . ?
C15 C20 1.378(8) . ?
C20 H20 0.9300 . ?
C20 C19 1.394(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.400(8) . ?
C2 H2 0.9300 . ?
C2 C1 1.390(8) . ?
C2 C3 1.382(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.393(8) . ?
C5 C4 1.376(9) . ?
C9 H9 0.9800 . ?
C18 H18 0.9300 . ?
C18 C19 1.371(9) . ?
C26 H26 0.9300 . ?
C1 C7 1.487(8) . ?
C1 C6 1.398(9) . ?
C3 C28 1.494(8) . ?
C3 C4 1.410(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C19 H19 0.9300 . ?
C27 H27 0.9300 . ?
C30 C33 1.501(9) . ?
C30 C32 1.520(9) . ?
C30 C31 1.503(11) . ?
C4 H4 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?

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
C29 O6 C30 121.7(5) . . ?
C6 O2 C9 114.4(4) . . ?
C14 N1 C15 109.8(5) . . ?
C14 N1 C29 125.4(5) . . ?
C29 N1 C15 124.8(5) . . ?
C13 C8 H8 108.3 . . ?
C13 C8 C9 110.1(5) . . ?
C13 C8 C7 112.2(5) . . ?
C9 C8 H8 108.3 . . ?
C7 C8 H8 108.3 . . ?
C7 C8 C9 109.5(5) . . ?
C8 C13 H13A 108.9 . . ?
C8 C13 H13B 108.9 . . ?
C8 C13 C12 113.3(5) . . ?
H13A C13 H13B 107.7 . . ?
C12 C13 H13A 108.9 . . ?
C12 C13 H13B 108.9 . . ?
C16 C17 H17 120.9 . . ?
C16 C17 C18 118.3(6) . . ?
C18 C17 H17 120.9 . . ?
O4 C14 N1 125.9(6) . . ?
O4 C14 C12 126.3(5) . . ?
N1 C14 C12 107.7(5) . . ?
C17 C16 C12 128.8(5) . . ?
C15 C16 C17 120.5(6) . . ?
C15 C16 C12 110.4(5) . . ?
C21 C11 H11 106.9 . . ?
C21 C11 C10 112.8(5) . . ?
C21 C11 C12 111.4(5) . . ?
C10 C11 H11 106.9 . . ?
C10 C11 C12 111.6(5) . . ?
C12 C11 H11 106.9 . . ?
C23 C24 Br1 119.2(6) . . ?
C23 C24 C25 121.9(7) . . ?
C25 C24 Br1 118.9(5) . . ?
C24 C23 H23 120.6 . . ?
C24 C23 C22 118.8(7) . . ?
C22 C23 H23 120.6 . . ?
C23 C22 H22 119.7 . . ?
C23 C22 C21 120.6(6) . . ?
C21 C22 H22 119.7 . . ?
C22 C21 C11 118.8(5) . . ?
C26 C21 C11 122.5(6) . . ?
C26 C21 C22 118.7(6) . . ?
C11 C10 H10 109.3 . . ?
C9 C10 C11 109.8(5) . . ?
C9 C10 H10 109.3 . . ?
C9 C10 C27 110.7(5) . . ?
C27 C10 C11 108.3(5) . . ?
C27 C10 H10 109.3 . . ?
C16 C15 N1 108.9(5) . . ?
C20 C15 N1 129.4(6) . . ?
C20 C15 C16 121.7(6) . . ?
C15 C20 H20 121.3 . . ?
C15 C20 C19 117.4(6) . . ?
C19 C20 H20 121.3 . . ?
C24 C25 H25 120.8 . . ?
C24 C25 C26 118.4(6) . . ?
C26 C25 H25 120.8 . . ?
C1 C2 H2 119.0 . . ?
C3 C2 H2 119.0 . . ?
C3 C2 C1 122.0(6) . . ?
C13 C12 C11 111.1(5) . . ?
C14 C12 C13 112.0(5) . . ?
C14 C12 C11 108.8(5) . . ?
C16 C12 C13 114.4(5) . . ?
C16 C12 C14 102.2(5) . . ?
C16 C12 C11 107.9(5) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.0(6) . . ?
O2 C9 C8 110.5(5) . . ?
O2 C9 C10 106.4(4) . . ?
O2 C9 H9 109.5 . . ?
C8 C9 H9 109.5 . . ?
C10 C9 C8 111.4(5) . . ?
C10 C9 H9 109.5 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C21 C26 C25 121.5(7) . . ?
C21 C26 H26 119.2 . . ?
C25 C26 H26 119.2 . . ?
O5 C29 O6 129.4(6) . . ?
O5 C29 N1 121.5(5) . . ?
O6 C29 N1 109.0(5) . . ?
C2 C1 C7 121.3(6) . . ?
C2 C1 C6 118.8(5) . . ?
C6 C1 C7 119.9(6) . . ?
O1 C7 C8 122.5(5) . . ?
O1 C7 C1 122.2(6) . . ?
C1 C7 C8 115.3(5) . . ?
O2 C6 C5 116.1(5) . . ?
O2 C6 C1 123.2(5) . . ?
C5 C6 C1 120.7(6) . . ?
C2 C3 C28 120.8(6) . . ?
C2 C3 C4 117.7(6) . . ?
C4 C3 C28 121.4(6) . . ?
C3 C28 H28A 109.5 . . ?
C3 C28 H28B 109.5 . . ?
C3 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C19 H19 119.1 . . ?
C18 C19 C20 121.8(6) . . ?
C18 C19 H19 119.1 . . ?
O3 C27 C10 124.0(6) . . ?
O3 C27 H27 118.0 . . ?
C10 C27 H27 118.0 . . ?
O6 C30 C33 110.4(6) . . ?
O6 C30 C32 101.2(5) . . ?
O6 C30 C31 109.3(5) . . ?
C33 C30 C32 112.0(6) . . ?
C33 C30 C31 112.5(6) . . ?
C31 C30 C32 110.9(6) . . ?
C5 C4 C3 121.8(6) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?

_olex2_date_sample_data_collection 2019-03-11
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.168
_oxdiff_exptl_absorpt_empirical_full_min 0.562
