# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_exp_8662
_database_code_depnum_ccdc_archive 'CCDC 1576573'
_audit_update_record             
;
2017-09-26 deposited with the CCDC.
2017-11-22 downloaded from the CCDC.
;
_audit_creation_date             2017-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_chemical_formula_moiety         'C17 H13 Cl N2 O4'
_chemical_formula_sum            'C17 H13 Cl N2 O4'
_chemical_formula_weight         344.76
_chemical_oxdiff_formula         'C20 H20 O'
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Cl 0.36843 0.69943 11.46040 7.19640 6.25560 1.64550 0.01040 1.16620 18.51940
47.77840 -9.55739974976
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
N 0.03256 0.01839 12.21260 3.13220 2.01250 1.16630 0.00570 9.89330 28.99750
0.58260 -11.5290002823
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z

_symmetry_Int_Tables_number      2
_cell_length_a                   10.1754(7)
_cell_length_b                   13.7004(8)
_cell_length_c                   13.8309(10)
_cell_angle_alpha                119.490(7)
_cell_angle_beta                 102.929(6)
_cell_angle_gamma                92.342(5)
_cell_volume                     1609.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4820
_cell_measurement_temperature    150
_cell_measurement_theta_max      69.7930
_cell_measurement_theta_min      3.7190
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81765
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.4225
_exptl_crystal_description       needle
_exptl_crystal_F_000             715.7827
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10894
_diffrn_reflns_theta_full        25.0000
_diffrn_reflns_theta_max         70.11
_diffrn_reflns_theta_min         3.74
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1293
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9739
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  21.00   1.00    1.00    --    0.00 -57.00 -60.00   35
  2  ω    -16.00  86.00   1.00    1.00    --   54.00 -77.00 -30.00  102
  3  ω     87.00 129.00   1.00    1.00    --  108.00 -50.00   0.00   42
  4  ω     69.00 112.00   1.00    1.00    --  108.00-111.00 120.00   43
  5  ω     39.00 108.00   1.00    1.00    --   54.00-125.00 150.00   69
  6  ω     41.00 138.00   1.00    1.00    --  108.00 -77.00 120.00   97
  7  ω     52.00 115.00   1.00    1.00    --  108.00-111.00 -60.00   63
  8  ω    102.00 129.00   1.00    1.00    --  108.00 -50.00-120.00   27
  9  ω     60.00  99.00   1.00    1.00    --  108.00-111.00-120.00   39
 10  ω     46.00  85.00   1.00    1.00    --  108.00 -77.00 -60.00   39
 11  ω     38.00 125.00   1.00    1.00    --  108.00 -38.00-150.00   87
 12  ω     77.00 103.00   1.00    1.00    --   54.00  57.00 -30.00   26
 13  ω     77.00 154.00   1.00    1.00    --  108.00  77.00  30.00   77
 14  ω     58.00 134.00   1.00    1.00    --  108.00 178.00 120.00   76
 15  ω     25.00  62.00   1.00    1.00    --    0.00  57.00  90.00   37
 16  ω     21.00  76.00   1.00    1.00    --   54.00 -57.00-150.00   55
 17  ω      6.00  46.00   1.00    1.00    --   54.00 -99.00-120.00   40
 18  ω    -18.00 100.00   1.00    1.00    --   54.00 -19.00   0.00  118
 19  ω     38.00 134.00   1.00    1.00    --  108.00 -38.00  90.00   96
 20  ω     34.00 175.00   1.00    1.00    --  108.00   0.00   0.00  141
 21  ω    139.00 167.00   1.00    1.00    --  108.00 111.00-180.00   28
 22  ω     62.00 148.00   1.00    1.00    --  108.00 178.00-180.00   86
 23  ω     36.00 119.00   1.00    1.00    --   54.00  57.00-180.00   83
 24  ω    -20.00  16.00   1.00    1.00    --    0.00  57.00  90.00   36
 25  ω    -51.00 -23.00   1.00    1.00    --    0.00 -57.00 -60.00   28
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0030138000
_diffrn_orient_matrix_UB_12      0.0028020000
_diffrn_orient_matrix_UB_13      0.1121998000
_diffrn_orient_matrix_UB_21      0.1200036000
_diffrn_orient_matrix_UB_22      -0.0660719000
_diffrn_orient_matrix_UB_23      -0.0090289000
_diffrn_orient_matrix_UB_31      0.1025163000
_diffrn_orient_matrix_UB_32      0.1134065000
_diffrn_orient_matrix_UB_33      0.0714263000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\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         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4808
_reflns_number_total             5964
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.3298
_refine_diff_density_min         -0.5072
_refine_diff_density_rms         0.0523
_refine_ls_d_res_high            0.8199
_refine_ls_d_res_low             11.8211
_refine_ls_goodness_of_fit_ref   1.1456
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    48
_refine_ls_number_parameters     435
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0570
_refine_ls_R_factor_gt           0.0468
_refine_ls_restrained_S_all      1.1456
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1497
_refine_ls_wR_factor_ref         0.1676
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C9(H9), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), N4(H4), C16(H16), C17(H17), C5(H5), C13(H13), C30(H30), C29(H29),
 C33(H33), C32(H32), C8(H8), C7(H7), C23(H23), C14(H14), C6(H6), C22(H22),
 C24(H24), C25(H25)
2.c Idealised Me refined as rotating group:
 C11(H11a,H11b,H11c), C28(H28a,H28b,H28c)
;
_atom_sites_solution_primary     iterative
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_refinement_flags_posn
Cl2 Cl 0.61242(9) 0.71011(6) 0.07055(7) 0.0913(3) Uani 1.000000 .
Cl1 Cl 0.18235(9) -0.58582(6) -1.30108(7) 0.1000(3) Uani 1.000000 .
O5 O 0.41593(14) -0.10286(13) -0.75894(14) 0.0610(4) Uani 1.000000 .
N2 N 0.25693(15) -0.02514(13) -0.83524(13) 0.0469(4) Uani 1.000000 .
N1 N 0.04673(16) -0.15860(14) -0.95978(14) 0.0527(4) Uani 1.000000 .
H1 H -0.03263(16) -0.14163(14) -0.98188(14) 0.0633(5) Uiso 1.000000 R
O6 O 0.15618(15) 0.08270(13) -0.90535(14) 0.0659(4) Uani 1.000000 .
C1 C 0.38966(18) -0.04124(16) -0.79715(16) 0.0465(4) Uani 1.000000 .
C12 C 0.08637(18) -0.25413(15) -1.03896(16) 0.0452(4) Uani 1.000000 .
C2 C 0.2579(2) 0.05182(16) -0.87312(16) 0.0499(4) Uani 1.000000 .
N3 N 0.64200(19) 0.25588(16) -0.45705(15) 0.0590(4) Uani 1.000000 .
N4 N 0.79210(18) 0.30728(18) -0.26980(15) 0.0639(5) Uani 1.000000 .
H4 H 0.87898(18) 0.30201(18) -0.25133(15) 0.0767(6) Uiso 1.000000 R
C3 C 0.48231(19) 0.02980(15) -0.81667(15) 0.0465(4) Uani 1.000000 .
O7 O 0.12521(16) 0.08537(13) -0.67713(13) 0.0661(4) Uani 1.000000 .
C16 C 0.2139(2) -0.40847(17) -1.08611(19) 0.0553(5) Uani 1.000000 .
H16 H 0.2798(2) -0.44490(17) -1.06190(19) 0.0663(6) Uiso 1.000000 R
C17 C 0.1852(2) -0.30762(17) -1.00545(17) 0.0508(4) Uani 1.000000 .
H17 H 0.2334(2) -0.27405(17) -0.92599(17) 0.0610(5) Uiso 1.000000 R
C9 C 0.12962(18) -0.08621(16) -0.84329(16) 0.0477(4) Uani 1.000000 .
H9 H 0.15480(18) -0.13529(16) -0.80980(16) 0.0573(5) Uiso 1.000000 R
C10 C 0.0456(2) -0.00367(19) -0.77276(18) 0.0560(5) Uani 1.000000 .
C5 C 0.6220(2) 0.04161(18) -0.80081(18) 0.0570(5) Uani 1.000000 .
H5 H 0.6768(2) 0.00393(18) -0.76937(18) 0.0684(6) Uiso 1.000000 R
C34 C 0.7467(2) 0.4019(2) -0.19390(18) 0.0566(5) Uani 1.000000 .
C19 C 0.7202(3) 0.3054(2) -0.49796(19) 0.0620(5) Uani 1.000000 .
C13 C 0.0223(2) -0.30331(18) -1.15747(18) 0.0577(5) Uani 1.000000 .
H13 H -0.0424(2) -0.26684(18) -1.18288(18) 0.0693(6) Uiso 1.000000 R
C4 C 0.4027(2) 0.08463(16) -0.86345(16) 0.0488(4) Uani 1.000000 .
O4 O 0.84265(19) 0.31389(18) -0.47985(16) 0.0805(5) Uani 1.000000 .
C27 C 0.7798(2) 0.1212(2) -0.4327(2) 0.0639(6) Uani 1.000000 .
O1 O 0.70476(19) 0.04188(15) -0.53783(15) 0.0772(5) Uani 1.000000 .
C31 C 0.6653(3) 0.5925(2) -0.0314(2) 0.0665(6) Uani 1.000000 .
O2 O 0.89012(19) 0.11607(17) -0.38504(17) 0.0862(6) Uani 1.000000 .
C30 C 0.5717(2) 0.4957(2) -0.1108(2) 0.0636(5) Uani 1.000000 .
H30 H 0.4786(2) 0.4935(2) -0.1100(2) 0.0764(7) Uiso 1.000000 R
C29 C 0.6104(2) 0.4007(2) -0.19221(19) 0.0614(5) Uani 1.000000 .
H29 H 0.5437(2) 0.3344(2) -0.24718(19) 0.0737(6) Uiso 1.000000 R
C33 C 0.8404(2) 0.5017(2) -0.1112(2) 0.0697(6) Uani 1.000000 .
H33 H 0.9341(2) 0.5047(2) -0.1105(2) 0.0836(7) Uiso 1.000000 R
O3 O 0.41415(19) 0.2190(2) -0.46856(19) 0.0936(6) Uani 1.000000 .
C32 C 0.8007(3) 0.5954(2) -0.0312(2) 0.0763(7) Uani 1.000000 .
H32 H 0.8665(3) 0.6622(2) 0.0242(2) 0.0915(8) Uiso 1.000000 R
C26 C 0.7026(2) 0.2179(2) -0.37712(18) 0.0591(5) Uani 1.000000 .
H26 H 0.6258(2) 0.1880(2) -0.35925(18) 0.0709(6) Uiso 1.000000 R
C15 C 0.1471(2) -0.45633(19) -1.2015(2) 0.0607(5) Uani 1.000000 .
C8 C 0.4587(2) 0.15240(18) -0.89638(19) 0.0608(5) Uani 1.000000 .
H8 H 0.4036(2) 0.18915(18) -0.92884(19) 0.0730(6) Uiso 1.000000 R
C21 C 0.6202(3) 0.34126(19) -0.56506(19) 0.0673(6) Uani 1.000000 .
C20 C 0.4906(3) 0.3102(2) -0.56355(18) 0.0684(6) Uani 1.000000 .
C7 C 0.5999(3) 0.1650(2) -0.8801(2) 0.0687(6) Uani 1.000000 .
H7 H 0.6421(3) 0.2113(2) -0.9020(2) 0.0824(7) Uiso 1.000000 R
C23 C 0.6424(4) 0.4006(2) -0.6182(2) 0.0889(9) Uani 1.000000 .
H23 H 0.7321(4) 0.4224(2) -0.6185(2) 0.1067(11) Uiso 1.000000 R
C14 C 0.0520(2) -0.4041(2) -1.23767(19) 0.0666(6) Uani 1.000000 .
H14 H 0.0068(2) -0.4373(2) -1.31768(19) 0.0800(7) Uiso 1.000000 R
C6 C 0.6793(2) 0.1119(2) -0.8333(2) 0.0656(6) Uani 1.000000 .
H6 H 0.7754(2) 0.1230(2) -0.8226(2) 0.0788(7) Uiso 1.000000 R
C11 C 0.0547(3) 0.1661(2) -0.6014(2) 0.0864(8) Uani 1.000000 .
H11a H 0.004(2) 0.2027(14) -0.6398(8) 0.1296(12) Uiso 1.000000 GR
H11b H -0.0094(18) 0.1261(4) -0.5837(16) 0.1296(12) Uiso 1.000000 GR
H11c H 0.1218(4) 0.2242(12) -0.5295(9) 0.1296(12) Uiso 1.000000 GR
C22 C 0.3772(3) 0.3354(2) -0.6179(2) 0.0896(9) Uani 1.000000 .
H22 H 0.2872(3) 0.3126(2) -0.6189(2) 0.1075(11) Uiso 1.000000 R
C24 C 0.5306(5) 0.4270(3) -0.6707(3) 0.1089(13) Uani 1.000000 .
H24 H 0.5434(5) 0.4682(3) -0.7075(3) 0.1307(16) Uiso 1.000000 R
C28 C 0.7596(3) -0.0608(2) -0.5965(3) 0.0866(8) Uani 1.000000 .
H28a H 0.6968(13) -0.1119(9) -0.6737(9) 0.1300(12) Uiso 1.000000 GR
H28b H 0.8491(12) -0.0411(3) -0.6037(19) 0.1300(12) Uiso 1.000000 GR
H28c H 0.770(2) -0.0989(11) -0.5518(11) 0.1300(12) Uiso 1.000000 GR
C18 C 0.5029(2) 0.2552(2) -0.4938(2) 0.0666(6) Uani 1.000000 .
C25 C 0.4008(5) 0.3956(3) -0.6714(3) 0.1065(13) Uani 1.000000 .
H25 H 0.3255(5) 0.4151(3) -0.7089(3) 0.1278(15) Uiso 1.000000 R
O8 O -0.07652(17) -0.02063(18) -0.80036(17) 0.0897(6) Uani 1.000000 .


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl2 C31 1.746(3) . ?
Cl1 C15 1.743(2) . ?
O5 C1 1.207(2) . ?
N2 C1 1.404(2) . ?
N2 C2 1.390(2) . ?
N2 C9 1.465(2) . ?
N1 C12 1.380(2) . ?
N1 C9 1.429(2) . ?
O6 C2 1.210(2) . ?
C1 C3 1.485(3) . ?
C12 C17 1.396(3) . ?
C12 C13 1.402(3) . ?
C2 C4 1.480(3) . ?
N3 C19 1.396(3) . ?
N3 C26 1.470(3) . ?
N3 C18 1.391(3) . ?
N4 C34 1.386(3) . ?
N4 C26 1.430(3) . ?
C3 C5 1.379(3) . ?
C3 C4 1.390(3) . ?
O7 C10 1.321(3) . ?
O7 C11 1.447(3) . ?
C16 C17 1.378(3) . ?
C16 C15 1.374(3) . ?
C9 C10 1.526(3) . ?
C10 O8 1.192(3) . ?
C5 C6 1.402(3) . ?
C34 C29 1.391(3) . ?
C34 C33 1.397(3) . ?
C19 O4 1.204(3) . ?
C19 C21 1.485(3) . ?
C13 C14 1.380(3) . ?
C4 C8 1.372(3) . ?
C27 O1 1.326(3) . ?
C27 O2 1.192(3) . ?
C27 C26 1.522(3) . ?
O1 C28 1.446(3) . ?
C31 C30 1.366(3) . ?
C31 C32 1.376(4) . ?
C30 C29 1.384(3) . ?
C33 C32 1.371(4) . ?
O3 C18 1.208(3) . ?
C15 C14 1.375(3) . ?
C8 C7 1.394(3) . ?
C21 C20 1.377(4) . ?
C21 C23 1.379(4) . ?
C20 C22 1.384(3) . ?
C20 C18 1.477(3) . ?
C7 C6 1.370(3) . ?
C23 C24 1.369(5) . ?
C22 C25 1.397(5) . ?
C24 C25 1.368(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 N2 C1 111.88(16) . . ?
C9 N2 C1 125.63(15) . . ?
C9 N2 C2 122.36(15) . . ?
C9 N1 C12 122.51(15) . . ?
N2 C1 O5 124.49(18) . . ?
C3 C1 O5 129.93(17) . . ?
C3 C1 N2 105.57(15) . . ?
C17 C12 N1 122.36(17) . . ?
C13 C12 N1 119.72(17) . . ?
C13 C12 C17 117.87(18) . . ?
O6 C2 N2 123.76(19) . . ?
C4 C2 N2 106.18(15) . . ?
C4 C2 O6 130.05(19) . . ?
C26 N3 C19 123.11(18) . . ?
C18 N3 C19 111.97(19) . . ?
C18 N3 C26 124.75(19) . . ?
C26 N4 C34 122.28(18) . . ?
C5 C3 C1 130.54(17) . . ?
C4 C3 C1 108.14(16) . . ?
C4 C3 C5 121.24(18) . . ?
C11 O7 C10 115.59(19) . . ?
C15 C16 C17 120.01(19) . . ?
C16 C17 C12 120.89(18) . . ?
N1 C9 N2 112.91(16) . . ?
C10 C9 N2 111.22(15) . . ?
C10 C9 N1 109.26(15) . . ?
C9 C10 O7 111.43(17) . . ?
O8 C10 O7 125.2(2) . . ?
O8 C10 C9 123.3(2) . . ?
C6 C5 C3 116.8(2) . . ?
C29 C34 N4 122.6(2) . . ?
C33 C34 N4 119.9(2) . . ?
C33 C34 C29 117.4(2) . . ?
O4 C19 N3 124.5(2) . . ?
C21 C19 N3 105.2(2) . . ?
C21 C19 O4 130.3(2) . . ?
C14 C13 C12 120.79(19) . . ?
C3 C4 C2 108.17(16) . . ?
C8 C4 C2 129.89(19) . . ?
C8 C4 C3 121.90(19) . . ?
O2 C27 O1 125.2(2) . . ?
C26 C27 O1 110.80(19) . . ?
C26 C27 O2 123.9(2) . . ?
C28 O1 C27 116.8(2) . . ?
C30 C31 Cl2 119.7(2) . . ?
C32 C31 Cl2 120.7(2) . . ?
C32 C31 C30 119.6(2) . . ?
C29 C30 C31 121.1(2) . . ?
C30 C29 C34 120.2(2) . . ?
C32 C33 C34 121.8(2) . . ?
C33 C32 C31 119.8(2) . . ?
N4 C26 N3 113.49(19) . . ?
C27 C26 N3 111.24(18) . . ?
C27 C26 N4 109.05(18) . . ?
C16 C15 Cl1 118.92(17) . . ?
C14 C15 Cl1 120.55(18) . . ?
C14 C15 C16 120.5(2) . . ?
C7 C8 C4 117.1(2) . . ?
C20 C21 C19 108.6(2) . . ?
C23 C21 C19 129.8(3) . . ?
C23 C21 C20 121.5(3) . . ?
C22 C20 C21 120.9(3) . . ?
C18 C20 C21 108.1(2) . . ?
C18 C20 C22 130.9(3) . . ?
C6 C7 C8 121.4(2) . . ?
C24 C23 C21 117.6(4) . . ?
C15 C14 C13 119.9(2) . . ?
C7 C6 C5 121.6(2) . . ?
C25 C22 C20 117.1(3) . . ?
C25 C24 C23 121.8(3) . . ?
O3 C18 N3 124.9(2) . . ?
C20 C18 N3 106.1(2) . . ?
C20 C18 O3 129.0(2) . . ?
C24 C25 C22 121.0(3) . . ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.350
_oxdiff_exptl_absorpt_empirical_full_min 0.835
