# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_AT_36P_121_01
_audit_block_doi                 10.5517/ccdc.csd.cc26fcyz
_database_code_depnum_ccdc_archive 'CCDC 2038651'
loop_
_audit_author_name
_audit_author_address
'Roman Luboradzki'
;Institute of Physical Chemistry PAS
Poland
;
_audit_update_record             
;
2020-10-15 deposited with the CCDC.	2021-08-22 downloaded from the CCDC.
;
_audit_creation_date             2019-12-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_formula_moiety         'C34 H32 Cl N O3'
_chemical_formula_sum            'C34 H32 Cl N O3'
_chemical_formula_weight         538.09
_chemical_oxdiff_formula         'C34 H32 O3 N1 Cl1'
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
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2

_cell_length_a                   9.9043(6)
_cell_length_b                   11.6621(6)
_cell_length_c                   14.0011(6)
_cell_angle_alpha                73.272(4)
_cell_angle_beta                 77.100(4)
_cell_angle_gamma                68.468(5)
_cell_volume                     1428.06(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5564
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      70.0120
_cell_measurement_theta_min      4.1710
_exptl_absorpt_coefficient_mu    1.457
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80042
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.2513
_exptl_crystal_F_000             570.3560
_diffrn_reflns_av_R_equivalents  0.0164
_diffrn_reflns_av_unetI/netI     0.0207
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10234
_diffrn_reflns_theta_full        69.9783
_diffrn_reflns_theta_max         69.98
_diffrn_reflns_theta_min         3.33
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.9837
_diffrn_measured_fraction_theta_max 0.9837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -6.00  21.00   1.00    1.00    --    0.00 -77.00-180.00   27
  2  ω    -10.00  17.00   1.00    1.00    --    0.00 -77.00  60.00   27
  3  ω    -20.00  27.00   1.00    1.00    --    0.00  57.00  30.00   47
  4  ω    -20.00  26.00   1.00    1.00    --    0.00 -77.00-120.00   46
  5  ω     33.00  62.00   1.00    1.00    --    0.00  57.00  30.00   29
  6  ω     20.00  66.00   1.00    1.00    --   54.00 -57.00 -30.00   46
  7  ω    -15.00  41.00   1.00    1.00    --   54.00 -57.00 120.00   56
  8  ω     28.00 100.00   1.00    1.00    --   54.00  37.00-120.00   72
  9  ω     41.00 117.00   1.00    1.00    --   54.00  57.00  90.00   76
 10  ω     51.00  78.00   1.00    1.00    --   54.00-125.00 120.00   27
 11  ω     34.00 123.00   1.00    1.00    --   54.00  57.00 -30.00   89
 12  ω     49.00  84.00   1.00    1.00    --   54.00  57.00 -90.00   35
 13  ω     49.00 111.00   1.00    1.00    --   54.00-125.00-120.00   62
 14  ω    103.00 158.00   1.00    1.00    --  108.00  77.00 120.00   55
 15  ω     72.00 109.00   1.00    1.00    --  108.00-111.00-180.00   37
 16  ω     83.00 108.00   1.00    1.00    --  108.00-111.00 -30.00   25
 17  ω     58.00  85.00   1.00    1.00    --  108.00 -91.00 120.00   27
 18  ω     50.00  80.00   1.00    1.00    --  108.00 -25.00  90.00   30
 19  ω     94.00 121.00   1.00    1.00    --  108.00 -63.00   0.00   27
 20  ω     38.00  99.00   1.00    1.00    --  108.00 -91.00   0.00   61
 21  ω     43.00  68.00   1.00    1.00    --  108.00 -63.00   0.00   25
 22  ω     45.00 139.00   1.00    1.00    --  108.00 -25.00 -90.00   94
 23  ω     47.00 109.00   1.00    1.00    --  108.00-111.00 -90.00   62
 24  ω     38.00 128.00   1.00    1.00    --  108.00 -50.00  90.00   90
 25  ω     83.00 127.00   1.00    1.00    --  108.00 -25.00  90.00   44
 26  ω    113.00 169.00   1.00    1.00    --  108.00  77.00-120.00   56
 27  ω    105.00 135.00   1.00    1.00    --  108.00  77.00  90.00   30
 28  ω     37.00 109.00   1.00    1.00    --  108.00-111.00  90.00   72
 29  ω     42.00 104.00   1.00    1.00    --  108.00 -63.00-120.00   62
 30  ω    127.00 173.00   1.00    1.00    --  108.00  77.00-150.00   46
 31  ω     36.00 134.00   1.00    1.00    --  108.00 -25.00-180.00   98
 32  ω     60.00  86.00   1.00    1.00    --  108.00 -77.00-180.00   26
 33  ω    121.00 166.00   1.00    1.00    --  108.00  37.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1297168000
_diffrn_orient_matrix_UB_12      -0.1221366000
_diffrn_orient_matrix_UB_13      -0.0075448000
_diffrn_orient_matrix_UB_21      -0.1061494000
_diffrn_orient_matrix_UB_22      -0.0774439000
_diffrn_orient_matrix_UB_23      0.0348769000
_diffrn_orient_matrix_UB_31      -0.0190382000
_diffrn_orient_matrix_UB_32      0.0186646000
_diffrn_orient_matrix_UB_33      -0.1102787000
_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              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              14
_reflns_limit_k_min              -13
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                4857
_reflns_number_total             5322
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_reflns_threshold_expression     I>=2u(I)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_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)'
_refine_diff_density_max         0.2466
_refine_diff_density_min         -0.3077
_refine_diff_density_rms         0.0455
_refine_ls_d_res_high            0.8205
_refine_ls_d_res_low             13.2912
_refine_ls_goodness_of_fit_ref   1.0528
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    56
_refine_ls_number_parameters     359
_refine_ls_number_reflns         5322
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.0528
_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)+(0.0486P)²+0.4516P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0936
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C1(H1a), C2(H2), C3(H3)
2.b Aromatic/amide H refined with riding coordinates:
 C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C18(H18), C19(H19),
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30),
  C31(H31), C32(H32), C33(H33), C34(H34)
2.c Idealised Me refined as rotating group:
 C7(H7a,H7b,H7c), C8(H8a,H8b,H8c), C9(H9a,H9b,H9c)
;
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
Cl1 Cl 0.48816(4) 0.69000(3) 0.17839(3) 0.03456(11) Uani 1.000000 .
O1 O -0.17622(10) 1.55532(9) 0.09221(7) 0.0257(2) Uani 1.000000 .
O2 O -0.08102(11) 1.53204(9) 0.23278(7) 0.0253(2) Uani 1.000000 .
O3 O -0.12323(10) 1.17314(8) 0.08334(7) 0.0221(2) Uani 1.000000 .
N1 N -0.32125(11) 1.38152(10) 0.20119(8) 0.0178(2) Uani 1.000000 .
H1 H -0.2921(18) 1.3854(15) 0.1367(13) 0.025(4) Uiso 1.000000 .
C1 C -0.21188(13) 1.40058(11) 0.24382(9) 0.0176(3) Uani 1.000000 .
H1a H -0.25525(13) 1.42021(11) 0.30971(9) 0.0211(3) Uiso 1.000000 R
C2 C -0.08146(13) 1.27309(11) 0.25902(9) 0.0162(2) Uani 1.000000 .
H2 H -0.00903(13) 1.27741(11) 0.19879(9) 0.0194(3) Uiso 1.000000 R
C3 C -0.15357(13) 1.17390(11) 0.25776(9) 0.0160(2) Uani 1.000000 .
H3 H -0.14002(13) 1.10529(11) 0.31841(9) 0.0192(3) Uiso 1.000000 R
C4 C -0.32012(13) 1.25207(11) 0.25328(9) 0.0168(2) Uani 1.000000 .
C5 C -0.15724(13) 1.50675(11) 0.17863(10) 0.0194(3) Uani 1.000000 .
C6 C 0.00404(16) 1.62005(13) 0.18857(11) 0.0283(3) Uani 1.000000 .
C7 C 0.11424(16) 1.57807(14) 0.10165(12) 0.0323(3) Uani 1.000000 .
H7a H 0.1700(9) 1.4903(3) 0.1222(3) 0.0485(5) Uiso 1.000000 GR
H7b H 0.06407(18) 1.5894(10) 0.0466(3) 0.0485(5) Uiso 1.000000 GR
H7c H 0.1789(8) 1.6277(8) 0.0807(6) 0.0485(5) Uiso 1.000000 GR
C8 C -0.1008(2) 1.75272(15) 0.15963(17) 0.0498(5) Uani 1.000000 .
H8a H -0.1481(12) 1.7587(4) 0.1047(7) 0.0746(8) Uiso 1.000000 GR
H8b H -0.1733(10) 1.7717(5) 0.2162(4) 0.0746(8) Uiso 1.000000 GR
H8c H -0.0478(3) 1.81196(19) 0.1396(11) 0.0746(8) Uiso 1.000000 GR
C9 C 0.0818(2) 1.6044(2) 0.27612(14) 0.0559(6) Uani 1.000000 .
H9a H 0.0106(3) 1.6229(15) 0.3334(4) 0.0838(8) Uiso 1.000000 GR
H9b H 0.1463(13) 1.5189(5) 0.2928(8) 0.0838(8) Uiso 1.000000 GR
H9c H 0.1375(14) 1.6615(11) 0.2574(4) 0.0838(8) Uiso 1.000000 GR
C10 C -0.00433(14) 1.24624(11) 0.34868(9) 0.0180(3) Uani 1.000000 .
C11 C 0.14570(14) 1.22518(12) 0.33492(10) 0.0219(3) Uani 1.000000 .
H11 H 0.19787(14) 1.22521(12) 0.27084(10) 0.0263(3) Uiso 1.000000 R
C12 C 0.21886(15) 1.20407(13) 0.41572(11) 0.0275(3) Uani 1.000000 .
H12 H 0.31927(15) 1.18952(13) 0.40555(11) 0.0330(4) Uiso 1.000000 R
C13 C 0.14193(16) 1.20479(14) 0.51098(11) 0.0284(3) Uani 1.000000 .
H13 H 0.19025(16) 1.19133(14) 0.56504(11) 0.0341(4) Uiso 1.000000 R
C14 C -0.00740(17) 1.22560(14) 0.52575(10) 0.0281(3) Uani 1.000000 .
H14 H -0.05920(17) 1.22617(14) 0.58989(10) 0.0338(4) Uiso 1.000000 R
C15 C -0.08035(15) 1.24565(13) 0.44535(10) 0.0238(3) Uani 1.000000 .
H15 H -0.18048(15) 1.25875(13) 0.45611(10) 0.0285(3) Uiso 1.000000 R
C16 C -0.07567(13) 1.12411(11) 0.16391(9) 0.0171(2) Uani 1.000000 .
C17 C 0.06784(13) 1.01906(11) 0.17057(9) 0.0169(2) Uani 1.000000 .
C18 C 0.13404(14) 0.96468(12) 0.25857(10) 0.0186(3) Uani 1.000000 .
H18 H 0.08984(14) 0.99551(12) 0.31616(10) 0.0223(3) Uiso 1.000000 R
C19 C 0.26510(14) 0.86514(12) 0.26067(10) 0.0206(3) Uani 1.000000 .
H19 H 0.30964(14) 0.82993(12) 0.31900(10) 0.0247(3) Uiso 1.000000 R
C20 C 0.32883(13) 0.81881(12) 0.17486(10) 0.0205(3) Uani 1.000000 .
C21 C 0.26675(14) 0.87210(12) 0.08571(10) 0.0203(3) Uani 1.000000 .
H21 H 0.31116(14) 0.84061(12) 0.02844(10) 0.0244(3) Uiso 1.000000 R
C22 C 0.13755(13) 0.97294(12) 0.08417(10) 0.0186(3) Uani 1.000000 .
H22 H 0.09627(13) 1.01077(12) 0.02462(10) 0.0223(3) Uiso 1.000000 R
C23 C -0.40257(13) 1.20398(12) 0.20135(9) 0.0176(3) Uani 1.000000 .
C24 C -0.37954(14) 1.07458(12) 0.21810(10) 0.0214(3) Uani 1.000000 .
H24 H -0.31002(14) 1.01684(12) 0.25871(10) 0.0257(3) Uiso 1.000000 R
C25 C -0.45910(15) 1.03112(13) 0.17490(10) 0.0243(3) Uani 1.000000 .
H25 H -0.44270(15) 0.94470(13) 0.18686(10) 0.0291(3) Uiso 1.000000 R
C26 C -0.56322(14) 1.11618(13) 0.11381(10) 0.0232(3) Uani 1.000000 .
H26 H -0.61633(14) 1.08693(13) 0.08480(10) 0.0278(3) Uiso 1.000000 R
C27 C -0.58725(14) 1.24466(13) 0.09648(10) 0.0222(3) Uani 1.000000 .
H27 H -0.65616(14) 1.30199(13) 0.05524(10) 0.0267(3) Uiso 1.000000 R
C28 C -0.50821(13) 1.28836(12) 0.14079(10) 0.0198(3) Uani 1.000000 .
H28 H -0.52631(13) 1.37493(12) 0.12976(10) 0.0238(3) Uiso 1.000000 R
C29 C -0.40209(13) 1.25433(12) 0.36114(9) 0.0178(3) Uani 1.000000 .
C30 C -0.38296(14) 1.14439(13) 0.43785(10) 0.0212(3) Uani 1.000000 .
H30 H -0.31959(14) 1.06762(13) 0.42415(10) 0.0254(3) Uiso 1.000000 R
C31 C -0.45712(15) 1.14795(14) 0.53427(10) 0.0261(3) Uani 1.000000 .
H31 H -0.44321(15) 1.07383(14) 0.58437(10) 0.0314(4) Uiso 1.000000 R
C32 C -0.55184(16) 1.26172(15) 0.55605(11) 0.0294(3) Uani 1.000000 .
H32 H -0.59959(16) 1.26469(15) 0.62095(11) 0.0353(4) Uiso 1.000000 R
C33 C -0.57453(15) 1.37081(14) 0.48010(11) 0.0289(3) Uani 1.000000 .
H33 H -0.63937(15) 1.44705(14) 0.49393(11) 0.0347(4) Uiso 1.000000 R
C34 C -0.50129(14) 1.36743(13) 0.38338(11) 0.0233(3) Uani 1.000000 .
H34 H -0.51854(14) 1.44126(13) 0.33295(11) 0.0280(3) Uiso 1.000000 R


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
Cl1 C20 1.7325(13) . ?
O1 C5 1.2037(16) . ?
O2 C5 1.3340(16) . ?
O2 C6 1.4773(15) . ?
O3 C16 1.2206(15) . ?
N1 C1 1.4564(15) . ?
N1 C4 1.4726(15) . ?
C1 C2 1.5669(16) . ?
C1 C5 1.5099(17) . ?
C2 C3 1.5723(16) . ?
C2 C10 1.5113(16) . ?
C3 C4 1.5702(16) . ?
C3 C16 1.5221(17) . ?
C4 C23 1.5316(16) . ?
C4 C29 1.5493(17) . ?
C6 C7 1.507(2) . ?
C6 C8 1.511(2) . ?
C6 C9 1.523(2) . ?
C10 C11 1.3917(18) . ?
C10 C15 1.3936(18) . ?
C11 C12 1.3930(19) . ?
C12 C13 1.381(2) . ?
C13 C14 1.385(2) . ?
C14 C15 1.3898(19) . ?
C16 C17 1.4983(17) . ?
C17 C18 1.3985(17) . ?
C17 C22 1.3994(17) . ?
C18 C19 1.3873(18) . ?
C19 C20 1.3851(19) . ?
C20 C21 1.3920(18) . ?
C21 C22 1.3835(18) . ?
C23 C24 1.3971(18) . ?
C23 C28 1.3935(18) . ?
C24 C25 1.3879(18) . ?
C25 C26 1.3905(19) . ?
C26 C27 1.3840(19) . ?
C27 C28 1.3961(18) . ?
C29 C30 1.3976(18) . ?
C29 C34 1.3966(18) . ?
C30 C31 1.3895(19) . ?
C31 C32 1.387(2) . ?
C32 C33 1.385(2) . ?
C33 C34 1.390(2) . ?

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
C6 O2 C5 122.35(11) . . ?
C4 N1 C1 104.10(9) . . ?
C2 C1 N1 107.64(9) . . ?
C5 C1 N1 112.98(10) . . ?
C5 C1 C2 110.16(10) . . ?
C3 C2 C1 102.49(9) . . ?
C10 C2 C1 114.87(10) . . ?
C10 C2 C3 116.69(10) . . ?
C4 C3 C2 104.52(9) . . ?
C16 C3 C2 104.90(9) . . ?
C16 C3 C4 113.98(10) . . ?
C3 C4 N1 104.34(9) . . ?
C23 C4 N1 111.34(10) . . ?
C23 C4 C3 115.79(10) . . ?
C29 C4 N1 108.48(10) . . ?
C29 C4 C3 109.99(10) . . ?
C29 C4 C23 106.75(10) . . ?
O2 C5 O1 127.18(12) . . ?
C1 C5 O1 125.03(11) . . ?
C1 C5 O2 107.74(11) . . ?
C7 C6 O2 110.47(11) . . ?
C8 C6 O2 108.89(12) . . ?
C8 C6 C7 113.09(14) . . ?
C9 C6 O2 101.67(12) . . ?
C9 C6 C7 110.22(14) . . ?
C9 C6 C8 111.92(15) . . ?
C11 C10 C2 119.72(11) . . ?
C15 C10 C2 121.67(11) . . ?
C15 C10 C11 118.58(12) . . ?
C12 C11 C10 120.96(13) . . ?
C13 C12 C11 119.84(13) . . ?
C14 C13 C12 119.80(13) . . ?
C15 C14 C13 120.43(13) . . ?
C14 C15 C10 120.39(12) . . ?
C3 C16 O3 121.30(11) . . ?
C17 C16 O3 120.20(11) . . ?
C17 C16 C3 118.34(10) . . ?
C18 C17 C16 123.32(11) . . ?
C22 C17 C16 117.84(11) . . ?
C22 C17 C18 118.83(11) . . ?
C19 C18 C17 120.56(12) . . ?
C20 C19 C18 119.20(12) . . ?
C19 C20 Cl1 119.53(10) . . ?
C21 C20 Cl1 118.88(10) . . ?
C21 C20 C19 121.59(11) . . ?
C22 C21 C20 118.55(12) . . ?
C21 C22 C17 121.21(12) . . ?
C24 C23 C4 120.72(11) . . ?
C28 C23 C4 120.86(11) . . ?
C28 C23 C24 118.33(11) . . ?
C25 C24 C23 120.83(12) . . ?
C26 C25 C24 120.31(12) . . ?
C27 C26 C25 119.54(12) . . ?
C28 C27 C26 120.11(12) . . ?
C27 C28 C23 120.87(12) . . ?
C30 C29 C4 121.71(11) . . ?
C34 C29 C4 120.19(11) . . ?
C34 C29 C30 118.07(12) . . ?
C31 C30 C29 121.05(13) . . ?
C32 C31 C30 120.22(13) . . ?
C33 C32 C31 119.29(13) . . ?
C34 C33 C32 120.62(13) . . ?
C33 C34 C29 120.69(13) . . ?

_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 1.410
_oxdiff_exptl_absorpt_empirical_full_min 0.730
