# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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 
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data_0307w1_0m
_database_code_depnum_ccdc_archive 'CCDC 2173338'
loop_
_audit_author_name
_audit_author_address
'Hua Chen'
;Hebei university
China
;
_audit_update_record             
;
2022-05-17 deposited with the CCDC.	2022-10-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-09
_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         '2(C22 H24 Br2 N2 O6), 3(C H4 O), C H Cl2'
_chemical_formula_sum            'C48 H61 Br4 Cl2 N4 O15'
_chemical_formula_weight         1324.54
_chemical_absolute_configuration rm
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   12.4566(3)
_cell_length_b                   13.9128(4)
_cell_length_c                   29.9476(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5190.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6488
_cell_measurement_temperature    170
_cell_measurement_theta_max      25.969
_cell_measurement_theta_min      2.582
_shelx_estimated_absorpt_T_max   0.853
_shelx_estimated_absorpt_T_min   0.639
_exptl_absorpt_coefficient_mu    3.276
_exptl_absorpt_correction_T_max  0.0452
_exptl_absorpt_correction_T_min  0.0177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0986 before and 0.0558 after correction. The Ratio of minimum to maximum transmission is 0.3916. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2684
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0825
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            23579
_diffrn_reflns_point_group_measured_fraction_full 0.952
_diffrn_reflns_point_group_measured_fraction_max 0.942
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_min         1.998
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.712
_reflns_Friedel_fraction_full    0.898
_reflns_Friedel_fraction_max     0.879
_reflns_number_gt                7589
_reflns_number_total             10031
_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       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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         0.600
_refine_diff_density_min         -0.505
_refine_diff_density_rms         0.065
_refine_ls_abs_structure_details 
;
 Flack x determined using 2487 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.000(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     706
_refine_ls_number_reflns         10031
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0373
_refine_ls_restrained_S_all      0.918
_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)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0707
_refine_ls_wR_factor_ref         0.0799
_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, All O(H) groups
2. Restrained distances
 O13-H13 = O6-H6 = O5-H5
 0.87 with sigma of 0.02
 Cl1-C47 \\sim Cl2-C47 \\sim Cl3-C47 \\sim Cl4-C47
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
5. Others
 Fixed Sof: H47A(0.5) H47B(0.5) Cl3(0.5) Cl1(0.5) Cl2(0.5) Cl4(0.5)
6.a Ternary CH refined with riding coordinates:
 C32(H32), C28(H28), C12(H12), C9(H9), C26(H26), C31(H31), C40(H40), C25(H25),
 C8(H8), C11(H11), C19(H19), C29(H29), C21(H21), C20(H20)
6.b Secondary CH2 refined with riding coordinates:
 C27(H27A,H27B), C22(H22A,H22B), C33(H33A,H33B), C7(H7A,H7B), C47(H47A,H47B)
6.c Aromatic/amide H refined with riding coordinates:
 C5(H5A), C6(H6A), C14(H14), C36(H36), C42(H42), C2(H2A), C3(H3A), C44(H44),
 C16(H16), C35(H35), C45(H45), C17(H17), C39(H39), C38(H38)
6.d Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C48(H48A,H48B,H48C)
6.e Idealised tetrahedral OH refined as rotating group:
 O4(H4), O15(H15), O10(H10), O12(H12A), O11(H11A), O14(H14A), O6(H6), O9(H9A),
 O1(H1), O2(H2), O8(H8A)
;
_atom_sites_solution_hydrogens   mixed
_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
Br1 Br 0.06506(5) 0.28132(5) 0.16132(2) 0.04675(17) Uani 1 1 d . U . . .
Br2 Br 0.57861(6) 0.59822(5) -0.00956(2) 0.04824(18) Uani 1 1 d . U . . .
Br4 Br 0.09590(6) 1.06124(6) 0.52664(2) 0.0532(2) Uani 1 1 d . U . . .
Br3 Br 0.21871(7) 0.48739(5) 0.48615(3) 0.0595(2) Uani 1 1 d . U . . .
O4 O 0.2924(3) 0.7530(3) 0.20994(11) 0.0271(8) Uani 1 1 d . U . . .
H4 H 0.332429 0.728294 0.229375 0.041 Uiso 1 1 calc GR . . . .
O5 O 0.2566(3) 0.9356(3) 0.17889(13) 0.0316(9) Uani 1 1 d D U . . .
O15 O -0.0720(3) 1.1909(3) 0.26955(11) 0.0317(9) Uani 1 1 d . U . . .
H15 H -0.104659 1.224030 0.288673 0.048 Uiso 1 1 calc GR . . . .
O13 O 0.1241(3) 0.8909(3) 0.25830(13) 0.0331(9) Uani 1 1 d D U . . .
O10 O 0.5034(3) 0.8654(3) 0.33998(13) 0.0340(9) Uani 1 1 d . U . . .
H10 H 0.450669 0.832182 0.331746 0.051 Uiso 1 1 calc GR . . . .
O3 O 0.4783(3) 0.7244(3) 0.25424(13) 0.0312(9) Uani 1 1 d . U . . .
O12 O 0.3138(3) 0.8784(3) 0.29869(12) 0.0314(9) Uani 1 1 d . U . . .
H12A H 0.261104 0.860747 0.283197 0.047 Uiso 1 1 calc GR . . . .
O11 O 0.4409(3) 1.0420(3) 0.29451(12) 0.0355(9) Uani 1 1 d . U . . .
H11A H 0.455789 0.993988 0.278647 0.053 Uiso 1 1 calc GR . . . .
O14 O 0.0664(3) 1.0714(3) 0.22120(12) 0.0349(9) Uani 1 1 d . U . . .
H14A H 0.053806 1.030386 0.201312 0.052 Uiso 1 1 calc GR . . . .
O6 O 0.1112(3) 0.7902(3) 0.15179(13) 0.0332(9) Uani 1 1 d D U . . .
H6 H 0.064580 0.833417 0.154518 0.050 Uiso 1 1 calc DGR . . . .
O9 O 0.9687(3) 0.9355(3) 0.16122(13) 0.0415(10) Uani 1 1 d . U . . .
H9A H 0.910927 0.924719 0.174781 0.062 Uiso 1 1 calc GR . . . .
O1 O 0.7850(3) 0.9147(3) 0.20555(13) 0.0349(9) Uani 1 1 d . U . . .
H1 H 0.767698 0.972005 0.210661 0.052 Uiso 1 1 calc GR . . . .
O2 O 0.6006(3) 0.8992(3) 0.25961(12) 0.0337(9) Uani 1 1 d . U . . .
H2 H 0.588008 0.879382 0.285581 0.051 Uiso 1 1 calc GR . . . .
N2 N 0.2807(3) 0.6652(3) 0.11887(14) 0.0255(10) Uani 1 1 d . U . . .
O8 O 0.7623(4) 1.1016(3) 0.22216(14) 0.0448(11) Uani 1 1 d . U . . .
H8A H 0.812853 1.123304 0.237729 0.067 Uiso 1 1 calc GR . . . .
N4 N 0.1767(3) 1.1084(3) 0.32672(15) 0.0294(10) Uani 1 1 d . U . . .
N1 N 0.5235(3) 0.8635(3) 0.15092(14) 0.0262(10) Uani 1 1 d . U . . .
N3 N 0.3109(4) 0.8704(4) 0.39540(15) 0.0339(11) Uani 1 1 d . U . . .
O7 O 0.3996(5) 1.0937(4) 0.19582(16) 0.0605(15) Uani 1 1 d . U . . .
C32 C 0.4659(4) 0.9493(4) 0.36294(18) 0.0302(12) Uani 1 1 d . U . . .
H32 H 0.529706 0.989271 0.370990 0.036 Uiso 1 1 calc R . . . .
C4 C 0.2302(4) 0.5782(4) 0.12894(18) 0.0271(12) Uani 1 1 d . U . . .
C27 C 0.1087(4) 1.1751(4) 0.30109(19) 0.0314(13) Uani 1 1 d . U . . .
H27A H 0.144674 1.192107 0.272691 0.038 Uiso 1 1 calc R . . . .
H27B H 0.097525 1.234942 0.318390 0.038 Uiso 1 1 calc R . . . .
C28 C 0.0975(4) 0.9719(4) 0.28707(17) 0.0289(12) Uani 1 1 d . U . . .
H28 H 0.061365 0.947334 0.314618 0.035 Uiso 1 1 calc R . . . .
C12 C 0.3774(4) 0.6985(4) 0.14170(16) 0.0243(11) Uani 1 1 d . U . . .
H12 H 0.403766 0.644234 0.160646 0.029 Uiso 1 1 calc R . . . .
C22 C 0.6139(4) 0.9229(4) 0.16510(18) 0.0303(12) Uani 1 1 d . U . . .
H22A H 0.587614 0.977161 0.183498 0.036 Uiso 1 1 calc R . . . .
H22B H 0.650790 0.949733 0.138595 0.036 Uiso 1 1 calc R . . . .
C9 C 0.2896(4) 0.8623(4) 0.14866(17) 0.0270(12) Uani 1 1 d . U . . .
H9 H 0.338655 0.893233 0.126489 0.032 Uiso 1 1 calc R . . . .
C18 C 0.5390(4) 0.7979(4) 0.11496(17) 0.0285(12) Uani 1 1 d . U . . .
C15 C 0.5625(5) 0.6785(5) 0.04122(18) 0.0373(14) Uani 1 1 d . U . . .
C34 C 0.2886(4) 0.7804(4) 0.41437(17) 0.0316(12) Uani 1 1 d . U . . .
C13 C 0.4665(4) 0.7222(4) 0.10820(17) 0.0280(12) Uani 1 1 d . U . . .
C5 C 0.2526(4) 0.5265(4) 0.16792(18) 0.0307(13) Uani 1 1 d . U . . .
H5A H 0.302085 0.552046 0.188930 0.037 Uiso 1 1 calc R . . . .
C26 C 0.0015(4) 1.1283(4) 0.29144(18) 0.0287(12) Uani 1 1 d . U . . .
H26 H -0.030976 1.107262 0.320372 0.034 Uiso 1 1 calc R . . . .
C31 C 0.3907(4) 1.0110(4) 0.33450(17) 0.0263(11) Uani 1 1 d . U . . .
H31 H 0.373551 1.069889 0.352263 0.032 Uiso 1 1 calc R . . . .
C6 C 0.2042(4) 0.4387(4) 0.17651(19) 0.0337(13) Uani 1 1 d . U . . .
H6A H 0.222468 0.403753 0.202690 0.040 Uiso 1 1 calc R . . . .
C46 C 0.1545(4) 1.0950(4) 0.37248(18) 0.0293(12) Uani 1 1 d . U . . .
C40 C 0.2332(4) 0.9244(4) 0.36980(17) 0.0262(12) Uani 1 1 d . U . . .
H40 H 0.172900 0.879886 0.362221 0.031 Uiso 1 1 calc R . . . .
C25 C 0.0220(4) 1.0395(4) 0.26286(17) 0.0287(12) Uani 1 1 d . U . . .
H25 H -0.047582 1.005863 0.257130 0.034 Uiso 1 1 calc R . . . .
C8 C 0.1945(4) 0.8227(4) 0.12253(18) 0.0296(12) Uani 1 1 d . U . . .
H8 H 0.165112 0.875166 0.103234 0.036 Uiso 1 1 calc R . . . .
C14 C 0.4782(4) 0.6635(4) 0.07076(18) 0.0309(13) Uani 1 1 d . U . . .
H14 H 0.428312 0.613098 0.065441 0.037 Uiso 1 1 calc R . . . .
C11 C 0.4612(4) 0.8281(4) 0.18926(17) 0.0252(12) Uani 1 1 d . U . . .
H11 H 0.442689 0.884774 0.208303 0.030 Uiso 1 1 calc R . . . .
C30 C 0.2836(4) 0.9589(4) 0.32534(17) 0.0277(12) Uani 1 1 d . U . . .
C36 C 0.1623(5) 0.6641(5) 0.4446(2) 0.0393(15) Uani 1 1 d . U . . .
H36 H 0.090686 0.645561 0.451302 0.047 Uiso 1 1 calc R . . . .
C33 C 0.4083(4) 0.9219(4) 0.40601(17) 0.0323(13) Uani 1 1 d . U . . .
H33A H 0.455644 0.880934 0.424541 0.039 Uiso 1 1 calc R . . . .
H33B H 0.390854 0.980551 0.423255 0.039 Uiso 1 1 calc R . . . .
C19 C 0.5360(4) 0.7621(4) 0.21684(17) 0.0276(12) Uani 1 1 d . U . . .
H19 H 0.561015 0.707698 0.197628 0.033 Uiso 1 1 calc R . . . .
C29 C 0.2042(4) 1.0227(4) 0.30044(17) 0.0267(11) Uani 1 1 d . U . . .
H29 H 0.239899 1.044912 0.272358 0.032 Uiso 1 1 calc R . . . .
C42 C 0.1691(4) 1.0015(4) 0.44067(18) 0.0331(13) Uani 1 1 d . U . . .
H42 H 0.191293 0.945041 0.455909 0.040 Uiso 1 1 calc R . . . .
C7 C 0.2275(4) 0.7400(4) 0.09308(17) 0.0294(12) Uani 1 1 d . U . . .
H7A H 0.163141 0.712765 0.078336 0.035 Uiso 1 1 calc R . . . .
H7B H 0.276639 0.763504 0.069519 0.035 Uiso 1 1 calc R . . . .
C21 C 0.6927(4) 0.8619(4) 0.19233(18) 0.0300(13) Uani 1 1 d . U . . .
H21 H 0.716908 0.807154 0.173161 0.036 Uiso 1 1 calc R . . . .
C37 C 0.2459(6) 0.6049(5) 0.4550(2) 0.0436(15) Uani 1 1 d . U . . .
C2 C 0.1051(5) 0.4524(4) 0.10883(19) 0.0362(14) Uani 1 1 d . U . . .
H2A H 0.053482 0.426959 0.088698 0.043 Uiso 1 1 calc R . . . .
C3 C 0.1542(4) 0.5382(4) 0.09953(19) 0.0322(13) Uani 1 1 d . U . . .
H3A H 0.136716 0.571290 0.072753 0.039 Uiso 1 1 calc R . . . .
C44 C 0.0893(5) 1.1586(5) 0.44293(19) 0.0399(14) Uani 1 1 d . U . . .
H44 H 0.055709 1.208755 0.459325 0.048 Uiso 1 1 calc R . . . .
C16 C 0.6356(5) 0.7513(5) 0.04811(19) 0.0374(14) Uani 1 1 d . U . . .
H16 H 0.693113 0.760849 0.027736 0.045 Uiso 1 1 calc R . . . .
C35 C 0.1830(5) 0.7522(5) 0.4239(2) 0.0382(14) Uani 1 1 d . U . . .
H35 H 0.125026 0.793385 0.416169 0.046 Uiso 1 1 calc R . . . .
C45 C 0.1072(5) 1.1679(5) 0.3980(2) 0.0393(14) Uani 1 1 d . U . . .
H45 H 0.086688 1.225983 0.383574 0.047 Uiso 1 1 calc R . . . .
C20 C 0.6331(4) 0.8204(4) 0.23222(18) 0.0302(13) Uani 1 1 d . U . . .
H20 H 0.682637 0.777912 0.249549 0.036 Uiso 1 1 calc R . . . .
C1 C 0.1304(4) 0.4025(4) 0.1474(2) 0.0365(14) Uani 1 1 d . U . . .
C10 C 0.3557(4) 0.7838(4) 0.17286(17) 0.0257(11) Uani 1 1 d . U . . .
C17 C 0.6246(5) 0.8099(5) 0.08480(18) 0.0358(14) Uani 1 1 d . U . . .
H17 H 0.675671 0.859416 0.089864 0.043 Uiso 1 1 calc R . . . .
C41 C 0.1855(4) 1.0098(4) 0.39451(18) 0.0295(12) Uani 1 1 d . U . . .
C43 C 0.1210(5) 1.0750(5) 0.46391(19) 0.0396(15) Uani 1 1 d . U . . .
C39 C 0.3509(5) 0.6296(5) 0.4448(2) 0.0459(17) Uani 1 1 d . U . . .
H39 H 0.408448 0.587411 0.451859 0.055 Uiso 1 1 calc R . . . .
C38 C 0.3703(5) 0.7170(5) 0.4243(2) 0.0421(15) Uani 1 1 d . U . . .
H38 H 0.441931 0.733740 0.416723 0.050 Uiso 1 1 calc R . . . .
C23 C 0.7590(7) 1.1499(5) 0.1816(2) 0.065(2) Uani 1 1 d . U . . .
H23A H 0.761322 1.103308 0.157093 0.098 Uiso 1 1 calc GR . . . .
H23B H 0.820849 1.193226 0.179399 0.098 Uiso 1 1 calc GR . . . .
H23C H 0.692542 1.187404 0.179693 0.098 Uiso 1 1 calc GR . . . .
C24 C 0.9467(7) 0.9801(7) 0.1205(2) 0.085(3) Uani 1 1 d . U . . .
H24A H 0.921672 0.931986 0.098997 0.127 Uiso 1 1 calc GR . . . .
H24B H 1.012002 1.010796 0.109167 0.127 Uiso 1 1 calc GR . . . .
H24C H 0.890814 1.028855 0.124796 0.127 Uiso 1 1 calc GR . . . .
C48 C 0.3813(9) 1.1324(7) 0.1537(3) 0.103(4) Uani 1 1 d . U . . .
H48A H 0.402657 1.085787 0.130808 0.154 Uiso 1 1 calc GR . . . .
H48B H 0.423616 1.191346 0.150166 0.154 Uiso 1 1 calc GR . . . .
H48C H 0.304888 1.147403 0.150365 0.154 Uiso 1 1 calc GR . . . .
C47 C 0.2812(8) 0.7574(7) 0.5488(4) 0.107(3) Uani 1 1 d D U . . .
H47A H 0.297962 0.739151 0.580010 0.128 Uiso 0.5 1 calc R . P A 2
H47B H 0.301912 0.702992 0.529320 0.128 Uiso 0.5 1 calc R . P A 2
Cl3 Cl 0.3513(9) 0.8504(9) 0.5354(4) 0.163(5) Uani 0.5 1 d D U P B 2
Cl1 Cl 0.1760(6) 0.7175(6) 0.5658(3) 0.143(3) Uani 0.5 1 d D U P B 1
Cl2 Cl 0.1381(4) 0.7778(5) 0.54375(17) 0.0878(17) Uani 0.5 1 d D U P B 2
Cl4 Cl 0.3321(11) 0.8685(7) 0.5464(6) 0.197(7) Uani 0.5 1 d D U P B 1
H3 H 0.510(6) 0.685(5) 0.267(2) 0.05(2) Uiso 1 1 d . . . . .
H7 H 0.369(6) 1.047(5) 0.202(2) 0.05(2) Uiso 1 1 d . . . . .
H5 H 0.217(4) 0.904(4) 0.1971(17) 0.05(2) Uiso 1 1 d D . . . .
H13 H 0.079(4) 0.845(3) 0.260(2) 0.05(2) Uiso 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C1 1.918(6) . ?
Br2 C15 1.898(6) . ?
Br4 C43 1.914(6) . ?
Br3 C37 1.912(6) . ?
O4 C10 1.428(6) . ?
O5 C9 1.425(6) . ?
O15 C26 1.424(6) . ?
O13 C28 1.456(6) . ?
O10 C32 1.434(6) . ?
O3 C19 1.431(6) . ?
O12 C30 1.425(6) . ?
O11 C31 1.418(6) . ?
O14 C25 1.435(6) . ?
O6 C8 1.433(6) . ?
O9 C24 1.395(8) . ?
O1 C21 1.421(6) . ?
O2 C20 1.427(6) . ?
N2 C4 1.398(6) . ?
N2 C12 1.460(6) . ?
N2 C7 1.455(6) . ?
O8 C23 1.389(8) . ?
N4 C27 1.472(7) . ?
N4 C46 1.410(7) . ?
N4 C29 1.470(7) . ?
N1 C22 1.460(6) . ?
N1 C18 1.425(7) . ?
N1 C11 1.471(7) . ?
N3 C34 1.403(7) . ?
N3 C40 1.445(7) . ?
N3 C33 1.445(7) . ?
O7 C48 1.391(9) . ?
C32 C31 1.529(7) . ?
C32 C33 1.524(7) . ?
C4 C5 1.400(7) . ?
C4 C3 1.407(8) . ?
C27 C26 1.514(7) . ?
C28 C25 1.515(8) . ?
C28 C29 1.558(7) . ?
C12 C13 1.531(7) . ?
C12 C10 1.534(7) . ?
C22 C21 1.533(7) . ?
C9 C8 1.522(7) . ?
C9 C10 1.548(7) . ?
C18 C13 1.403(8) . ?
C18 C17 1.407(7) . ?
C15 C14 1.389(8) . ?
C15 C16 1.377(8) . ?
C34 C35 1.401(8) . ?
C34 C38 1.379(8) . ?
C13 C14 1.395(7) . ?
C5 C6 1.386(8) . ?
C26 C25 1.525(7) . ?
C31 C30 1.543(7) . ?
C6 C1 1.364(8) . ?
C46 C45 1.399(8) . ?
C46 C41 1.411(8) . ?
C40 C30 1.548(7) . ?
C40 C41 1.520(7) . ?
C8 C7 1.508(8) . ?
C11 C19 1.548(7) . ?
C11 C10 1.532(7) . ?
C30 C29 1.524(7) . ?
C36 C37 1.364(9) . ?
C36 C35 1.399(8) . ?
C19 C20 1.527(7) . ?
C42 C41 1.402(7) . ?
C42 C43 1.374(8) . ?
C21 C20 1.520(8) . ?
C37 C39 1.386(9) . ?
C2 C3 1.371(8) . ?
C2 C1 1.383(8) . ?
C44 C45 1.371(8) . ?
C44 C43 1.380(9) . ?
C16 C17 1.375(8) . ?
C39 C38 1.384(9) . ?
C47 Cl3 1.612(12) . ?
C47 Cl1 1.511(10) . ?
C47 Cl2 1.812(11) . ?
C47 Cl4 1.673(13) . ?

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
C4 N2 C12 123.0(4) . . ?
C4 N2 C7 121.9(4) . . ?
C7 N2 C12 113.5(4) . . ?
C46 N4 C27 118.5(5) . . ?
C46 N4 C29 117.3(4) . . ?
C29 N4 C27 111.5(4) . . ?
C22 N1 C11 111.7(4) . . ?
C18 N1 C22 118.5(4) . . ?
C18 N1 C11 116.5(4) . . ?
C34 N3 C40 123.1(5) . . ?
C34 N3 C33 121.3(5) . . ?
C33 N3 C40 114.9(5) . . ?
O10 C32 C31 113.0(4) . . ?
O10 C32 C33 110.8(5) . . ?
C33 C32 C31 108.9(4) . . ?
N2 C4 C5 122.4(5) . . ?
N2 C4 C3 120.7(5) . . ?
C5 C4 C3 116.9(5) . . ?
N4 C27 C26 109.6(4) . . ?
O13 C28 C25 109.8(4) . . ?
O13 C28 C29 108.0(4) . . ?
C25 C28 C29 111.8(4) . . ?
N2 C12 C13 111.0(4) . . ?
N2 C12 C10 112.6(4) . . ?
C13 C12 C10 111.1(4) . . ?
N1 C22 C21 109.6(4) . . ?
O5 C9 C8 111.2(4) . . ?
O5 C9 C10 111.2(4) . . ?
C8 C9 C10 113.6(4) . . ?
C13 C18 N1 120.2(5) . . ?
C13 C18 C17 119.0(5) . . ?
C17 C18 N1 120.8(5) . . ?
C14 C15 Br2 120.1(5) . . ?
C16 C15 Br2 118.9(4) . . ?
C16 C15 C14 121.0(5) . . ?
C35 C34 N3 121.2(5) . . ?
C38 C34 N3 120.8(5) . . ?
C38 C34 C35 118.0(6) . . ?
C18 C13 C12 122.3(5) . . ?
C14 C13 C12 118.4(5) . . ?
C14 C13 C18 119.2(5) . . ?
C6 C5 C4 121.4(5) . . ?
O15 C26 C27 113.1(5) . . ?
O15 C26 C25 110.2(4) . . ?
C27 C26 C25 108.0(4) . . ?
O11 C31 C32 111.8(4) . . ?
O11 C31 C30 112.0(4) . . ?
C32 C31 C30 111.4(4) . . ?
C1 C6 C5 120.0(5) . . ?
N4 C46 C41 120.8(5) . . ?
C45 C46 N4 121.1(5) . . ?
C45 C46 C41 118.0(5) . . ?
N3 C40 C30 110.2(4) . . ?
N3 C40 C41 114.2(4) . . ?
C41 C40 C30 109.6(4) . . ?
O14 C25 C28 111.7(4) . . ?
O14 C25 C26 107.6(4) . . ?
C28 C25 C26 109.8(4) . . ?
O6 C8 C9 111.3(4) . . ?
O6 C8 C7 108.3(4) . . ?
C7 C8 C9 111.4(4) . . ?
C15 C14 C13 120.2(5) . . ?
N1 C11 C19 107.3(4) . . ?
N1 C11 C10 109.7(4) . . ?
C10 C11 C19 116.7(5) . . ?
O12 C30 C31 104.0(4) . . ?
O12 C30 C40 110.2(4) . . ?
O12 C30 C29 110.8(4) . . ?
C31 C30 C40 110.1(4) . . ?
C29 C30 C31 112.0(4) . . ?
C29 C30 C40 109.8(4) . . ?
C37 C36 C35 119.4(6) . . ?
N3 C33 C32 109.5(4) . . ?
O3 C19 C11 109.4(4) . . ?
O3 C19 C20 110.9(4) . . ?
C20 C19 C11 108.8(4) . . ?
N4 C29 C28 107.9(4) . . ?
N4 C29 C30 111.2(4) . . ?
C30 C29 C28 114.5(4) . . ?
C43 C42 C41 120.1(6) . . ?
N2 C7 C8 111.0(4) . . ?
O1 C21 C22 112.3(4) . . ?
O1 C21 C20 111.9(4) . . ?
C20 C21 C22 108.4(4) . . ?
C36 C37 Br3 119.5(5) . . ?
C36 C37 C39 121.3(6) . . ?
C39 C37 Br3 119.1(5) . . ?
C3 C2 C1 120.3(5) . . ?
C2 C3 C4 121.2(5) . . ?
C45 C44 C43 118.7(6) . . ?
C17 C16 C15 119.3(5) . . ?
C36 C35 C34 120.6(6) . . ?
C44 C45 C46 122.4(6) . . ?
O2 C20 C19 110.9(4) . . ?
O2 C20 C21 107.4(4) . . ?
C21 C20 C19 110.6(4) . . ?
C6 C1 Br1 118.1(5) . . ?
C6 C1 C2 120.2(5) . . ?
C2 C1 Br1 121.7(4) . . ?
O4 C10 C12 109.8(4) . . ?
O4 C10 C9 106.4(4) . . ?
O4 C10 C11 110.2(4) . . ?
C12 C10 C9 110.8(4) . . ?
C11 C10 C12 110.8(4) . . ?
C11 C10 C9 108.8(4) . . ?
C16 C17 C18 121.2(6) . . ?
C46 C41 C40 122.4(5) . . ?
C42 C41 C46 119.3(5) . . ?
C42 C41 C40 118.2(5) . . ?
C42 C43 Br4 119.6(5) . . ?
C42 C43 C44 121.4(5) . . ?
C44 C43 Br4 119.0(5) . . ?
C38 C39 C37 118.7(6) . . ?
C34 C38 C39 122.0(6) . . ?
Cl3 C47 Cl2 112.7(8) . . ?
Cl1 C47 Cl4 133.0(10) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
