# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 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 
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data_cxy1118_0m
_database_code_depnum_ccdc_archive 'CCDC 2046544'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-11-26 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-01-06
_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         'C26 H23 Cl N2 O3'
_chemical_formula_sum            'C26 H23 Cl N2 O3'
_chemical_formula_weight         446.91
_chemical_absolute_configuration ad
_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'
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+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'

_cell_length_a                   10.234(3)
_cell_length_b                   14.235(5)
_cell_length_c                   30.529(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4448(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9075
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.40
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.203
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6934
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0866 before and 0.0649 after correction. The Ratio of minimum to maximum transmission is 0.9299. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.335
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.36
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0654
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            22253
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.288
_diffrn_reflns_theta_min         2.396
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'BrukerD8 venture microsource'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.790
_reflns_Friedel_fraction_full    0.980
_reflns_Friedel_fraction_max     0.977
_reflns_number_gt                9427
_reflns_number_total             10880
_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 V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 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         0.368
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 3613 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(3)
_refine_ls_extinction_coef       0.0025(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     580
_refine_ls_number_reflns         10880
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0554
_refine_ls_R_factor_gt           0.0427
_refine_ls_restrained_S_all      1.020
_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)+(0.0291P)²+1.2386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0901
_refine_ls_wR_factor_ref         0.0958
_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:
 C7(H7), C32(H32)
2.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C23(H23A,H23B), C33(H33A,H33B), C43(H43A,H43B)
2.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C10(H10), C11(H11), C12(H12), C14(H14), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C25(H25), C26(H26), C28(H28),
  C29(H29), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52)
2.d Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_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
Cl1 Cl 0.71678(7) 0.23572(5) 0.58092(2) 0.02595(17) Uani 1 1 d . . . . .
Cl2 Cl 0.18711(7) 0.56768(5) 0.79113(2) 0.02300(16) Uani 1 1 d . . . . .
O1 O 0.53251(18) 0.36218(13) 0.78143(6) 0.0176(4) Uani 1 1 d . . . . .
O2 O 0.7243(2) 0.54463(14) 0.86567(6) 0.0268(5) Uani 1 1 d . . . . .
O3 O 0.70248(18) 0.50507(13) 0.79456(6) 0.0194(4) Uani 1 1 d . . . . .
O4 O 0.40626(17) 0.43323(13) 0.59567(6) 0.0163(4) Uani 1 1 d . . . . .
O5 O 0.23067(17) 0.30096(13) 0.57958(6) 0.0188(4) Uani 1 1 d . . . . .
O6 O 0.2636(2) 0.21041(14) 0.52020(6) 0.0284(5) Uani 1 1 d . . . . .
N1 N 0.2751(2) 0.32677(16) 0.79681(7) 0.0172(5) Uani 1 1 d . . . . .
N2 N 0.3311(2) 0.29797(15) 0.75797(7) 0.0158(5) Uani 1 1 d . . . . .
N3 N 0.6030(2) 0.50037(15) 0.62209(7) 0.0151(4) Uani 1 1 d . . . . .
N4 N 0.6667(2) 0.46976(15) 0.58497(7) 0.0154(5) Uani 1 1 d . . . . .
C1 C 0.6422(3) 0.25501(19) 0.63138(8) 0.0187(6) Uani 1 1 d . . . . .
C2 C 0.7050(3) 0.30934(18) 0.66256(9) 0.0204(6) Uani 1 1 d . . . . .
H2 H 0.787560 0.333736 0.656911 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6439(3) 0.32722(18) 0.70235(9) 0.0169(5) Uani 1 1 d . . . . .
H3 H 0.686304 0.363143 0.723443 0.020 Uiso 1 1 calc R . . . .
C4 C 0.5193(3) 0.29170(18) 0.71091(8) 0.0158(5) Uani 1 1 d . . . . .
C5 C 0.4523(3) 0.31533(18) 0.75225(8) 0.0153(5) Uani 1 1 d . . . . .
C6 C 0.4795(2) 0.39167(18) 0.82028(8) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.3595(3) 0.33866(18) 0.83493(8) 0.0155(5) Uani 1 1 d . . . . .
H7 H 0.313151 0.376461 0.856810 0.019 Uiso 1 1 calc R . . . .
C8 C 0.3970(3) 0.24304(19) 0.85584(9) 0.0194(6) Uani 1 1 d . . . . .
H8A H 0.317948 0.207830 0.861962 0.023 Uiso 1 1 calc R . . . .
H8B H 0.448277 0.207165 0.834994 0.023 Uiso 1 1 calc R . . . .
C9 C 0.4743(3) 0.25389(18) 0.89776(9) 0.0189(6) Uani 1 1 d . . . . .
C10 C 0.4132(3) 0.2844(2) 0.93603(9) 0.0243(6) Uani 1 1 d . . . . .
H10 H 0.323461 0.294746 0.935855 0.029 Uiso 1 1 calc R . . . .
C11 C 0.4827(4) 0.2997(2) 0.97431(10) 0.0316(8) Uani 1 1 d . . . . .
H11 H 0.439790 0.320158 0.999402 0.038 Uiso 1 1 calc R . . . .
C12 C 0.6168(4) 0.2843(2) 0.97509(11) 0.0369(8) Uani 1 1 d . . . . .
H12 H 0.664333 0.295061 1.000569 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1390(3) 0.31281(18) 0.80039(9) 0.0170(5) Uani 1 1 d . . . . .
C14 C 0.0748(3) 0.3183(2) 0.84054(9) 0.0215(6) Uani 1 1 d . . . . .
H14 H 0.122272 0.328796 0.866058 0.026 Uiso 1 1 calc R . . . .
C15 C -0.0609(3) 0.3080(2) 0.84247(10) 0.0242(6) Uani 1 1 d . . . . .
H15 H -0.103488 0.313302 0.869261 0.029 Uiso 1 1 calc R . . . .
C16 C -0.1326(3) 0.2900(2) 0.80490(10) 0.0268(7) Uani 1 1 d . . . . .
H16 H -0.222685 0.282325 0.806434 0.032 Uiso 1 1 calc R . . . .
C17 C -0.0683(3) 0.2834(2) 0.76484(10) 0.0247(6) Uani 1 1 d . . . . .
H17 H -0.115861 0.270536 0.739575 0.030 Uiso 1 1 calc R . . . .
C18 C 0.0662(3) 0.2958(2) 0.76221(10) 0.0213(6) Uani 1 1 d . . . . .
H18 H 0.107981 0.292813 0.735191 0.026 Uiso 1 1 calc R . . . .
C19 C 0.6086(3) 0.2377(2) 0.89903(10) 0.0253(6) Uani 1 1 d . . . . .
H19 H 0.651567 0.216740 0.874042 0.030 Uiso 1 1 calc R . . . .
C20 C 0.6790(3) 0.2529(2) 0.93755(11) 0.0351(8) Uani 1 1 d . . . . .
H20 H 0.768560 0.241726 0.938013 0.042 Uiso 1 1 calc R . . . .
C21 C 0.5390(3) 0.45660(19) 0.84495(8) 0.0174(5) Uani 1 1 d . . . . .
H21 H 0.496112 0.472793 0.870726 0.021 Uiso 1 1 calc R . . . .
C22 C 0.6636(3) 0.50598(19) 0.83678(9) 0.0185(6) Uani 1 1 d . . . . .
C23 C 0.8298(3) 0.5472(2) 0.78577(9) 0.0231(6) Uani 1 1 d . . . . .
H23A H 0.898943 0.507060 0.796795 0.028 Uiso 1 1 calc R . . . .
H23B H 0.836411 0.607849 0.800106 0.028 Uiso 1 1 calc R . . . .
C24 C 0.8424(3) 0.5587(2) 0.73682(9) 0.0266(7) Uani 1 1 d . . . . .
H24A H 0.835006 0.498348 0.722962 0.040 Uiso 1 1 calc GR . . . .
H24B H 0.925869 0.585706 0.730018 0.040 Uiso 1 1 calc GR . . . .
H24C H 0.774241 0.599181 0.726327 0.040 Uiso 1 1 calc GR . . . .
C25 C 0.4572(3) 0.23688(19) 0.67895(8) 0.0183(5) Uani 1 1 d . . . . .
H25 H 0.374370 0.212715 0.684390 0.022 Uiso 1 1 calc R . . . .
C26 C 0.5181(3) 0.21825(18) 0.63921(9) 0.0197(6) Uani 1 1 d . . . . .
H26 H 0.476684 0.181731 0.618118 0.024 Uiso 1 1 calc R . . . .
C27 C 0.2718(3) 0.54291(18) 0.74279(8) 0.0159(5) Uani 1 1 d . . . . .
C28 C 0.2066(3) 0.50303(18) 0.70777(8) 0.0179(5) Uani 1 1 d . . . . .
H28 H 0.117951 0.489321 0.709833 0.021 Uiso 1 1 calc R . . . .
C29 C 0.2750(3) 0.48352(18) 0.66928(8) 0.0172(5) Uani 1 1 d . . . . .
H29 H 0.231804 0.456807 0.645556 0.021 Uiso 1 1 calc R . . . .
C30 C 0.4081(2) 0.50395(17) 0.66629(8) 0.0127(5) Uani 1 1 d . . . . .
C31 C 0.4817(2) 0.48141(17) 0.62595(8) 0.0141(5) Uani 1 1 d . . . . .
C32 C 0.5887(2) 0.45301(19) 0.54540(8) 0.0150(5) Uani 1 1 d . . . . .
H32 H 0.639352 0.414068 0.525106 0.018 Uiso 1 1 calc R . . . .
C33 C 0.5538(3) 0.54714(19) 0.52244(8) 0.0183(6) Uani 1 1 d . . . . .
H33A H 0.503786 0.586063 0.542434 0.022 Uiso 1 1 calc R . . . .
H33B H 0.633602 0.580430 0.515229 0.022 Uiso 1 1 calc R . . . .
C34 C 0.4755(3) 0.53142(18) 0.48120(8) 0.0169(5) Uani 1 1 d . . . . .
C35 C 0.5363(3) 0.5069(2) 0.44179(9) 0.0216(6) Uani 1 1 d . . . . .
H35 H 0.626990 0.505651 0.440219 0.026 Uiso 1 1 calc R . . . .
C36 C 0.4632(3) 0.4846(2) 0.40509(9) 0.0249(7) Uani 1 1 d . . . . .
H36 H 0.505087 0.469377 0.379011 0.030 Uiso 1 1 calc R . . . .
C37 C 0.3280(3) 0.48489(19) 0.40702(9) 0.0236(6) Uani 1 1 d . . . . .
H37 H 0.279104 0.468159 0.382547 0.028 Uiso 1 1 calc R . . . .
C38 C 0.4050(3) 0.56269(18) 0.74077(8) 0.0166(5) Uani 1 1 d . . . . .
H38 H 0.447865 0.588909 0.764681 0.020 Uiso 1 1 calc R . . . .
C39 C 0.4725(2) 0.54262(18) 0.70249(8) 0.0146(5) Uani 1 1 d . . . . .
H39 H 0.561614 0.555001 0.700871 0.018 Uiso 1 1 calc R . . . .
C40 C 0.4677(3) 0.40005(18) 0.55885(8) 0.0148(5) Uani 1 1 d . . . . .
C41 C 0.4165(3) 0.32942(18) 0.53556(8) 0.0165(5) Uani 1 1 d . . . . .
H41 H 0.462896 0.312736 0.510553 0.020 Uiso 1 1 calc R . . . .
C42 C 0.2977(3) 0.27450(18) 0.54383(8) 0.0172(5) Uani 1 1 d . . . . .
C43 C 0.1163(3) 0.2434(2) 0.58963(9) 0.0235(6) Uani 1 1 d . . . . .
H43A H 0.140623 0.177690 0.591529 0.028 Uiso 1 1 calc R . . . .
H43B H 0.050656 0.250376 0.566949 0.028 Uiso 1 1 calc R . . . .
C44 C 0.0639(3) 0.2774(2) 0.63304(9) 0.0260(6) Uani 1 1 d . . . . .
H44A H 0.132467 0.276298 0.654475 0.039 Uiso 1 1 calc GR . . . .
H44B H -0.006002 0.237045 0.642346 0.039 Uiso 1 1 calc GR . . . .
H44C H 0.031751 0.340382 0.629899 0.039 Uiso 1 1 calc GR . . . .
C45 C 0.8008(3) 0.49325(18) 0.58198(8) 0.0162(5) Uani 1 1 d . . . . .
C46 C 0.8602(3) 0.54622(19) 0.61503(9) 0.0187(6) Uani 1 1 d . . . . .
H46 H 0.811296 0.567462 0.638720 0.022 Uiso 1 1 calc R . . . .
C47 C 0.9930(3) 0.5670(2) 0.61228(9) 0.0218(6) Uani 1 1 d . . . . .
H47 H 1.031924 0.603127 0.634048 0.026 Uiso 1 1 calc R . . . .
C48 C 1.0682(3) 0.5345(2) 0.57748(9) 0.0234(6) Uani 1 1 d . . . . .
H48 H 1.156890 0.548259 0.575968 0.028 Uiso 1 1 calc R . . . .
C49 C 1.0088(3) 0.4815(2) 0.54513(9) 0.0249(6) Uani 1 1 d . . . . .
H49 H 1.058449 0.459401 0.521792 0.030 Uiso 1 1 calc R . . . .
C50 C 0.8761(3) 0.4606(2) 0.54689(9) 0.0224(6) Uani 1 1 d . . . . .
H50 H 0.837569 0.425035 0.524830 0.027 Uiso 1 1 calc R . . . .
C51 C 0.2656(3) 0.51029(19) 0.44571(9) 0.0218(6) Uani 1 1 d . . . . .
H51 H 0.174862 0.511485 0.447042 0.026 Uiso 1 1 calc R . . . .
C52 C 0.3388(3) 0.53384(19) 0.48231(9) 0.0197(6) Uani 1 1 d . . . . .
H52 H 0.296454 0.551507 0.507975 0.024 Uiso 1 1 calc R . . . .


_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
Cl1 C1 1.741(3) . ?
Cl2 C27 1.747(3) . ?
O1 C5 1.383(3) . ?
O1 C6 1.370(3) . ?
O2 C22 1.211(3) . ?
O3 C22 1.349(3) . ?
O3 C23 1.460(3) . ?
O4 C31 1.386(3) . ?
O4 C40 1.372(3) . ?
O5 C42 1.343(3) . ?
O5 C43 1.461(3) . ?
O6 C42 1.214(3) . ?
N1 N2 1.379(3) . ?
N1 C7 1.459(3) . ?
N1 C13 1.410(3) . ?
N2 C5 1.277(3) . ?
N3 N4 1.378(3) . ?
N3 C31 1.276(3) . ?
N4 C32 1.468(3) . ?
N4 C45 1.416(3) . ?
C1 C2 1.384(4) . ?
C1 C26 1.394(4) . ?
C2 H2 0.9300 . ?
C2 C3 1.390(4) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(4) . ?
C4 C5 1.475(4) . ?
C4 C25 1.402(4) . ?
C6 C7 1.509(4) . ?
C6 C21 1.339(4) . ?
C7 H7 0.9800 . ?
C7 C8 1.552(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.513(4) . ?
C9 C10 1.395(4) . ?
C9 C19 1.394(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.385(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.390(5) . ?
C12 H12 0.9300 . ?
C12 C20 1.385(5) . ?
C13 C14 1.393(4) . ?
C13 C18 1.404(4) . ?
C14 H14 0.9300 . ?
C14 C15 1.398(4) . ?
C15 H15 0.9300 . ?
C15 C16 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C17 1.391(4) . ?
C17 H17 0.9300 . ?
C17 C18 1.391(4) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C19 C20 1.396(4) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C22 1.477(4) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C23 C24 1.509(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25 0.9300 . ?
C25 C26 1.389(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.382(4) . ?
C27 C38 1.393(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.396(3) . ?
C29 H29 0.9300 . ?
C29 C30 1.395(4) . ?
C30 C31 1.479(3) . ?
C30 C39 1.400(3) . ?
C32 H32 0.9800 . ?
C32 C33 1.554(4) . ?
C32 C40 1.507(4) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.509(4) . ?
C34 C35 1.398(4) . ?
C34 C52 1.400(4) . ?
C35 H35 0.9300 . ?
C35 C36 1.384(4) . ?
C36 H36 0.9300 . ?
C36 C37 1.385(4) . ?
C37 H37 0.9300 . ?
C37 C51 1.390(4) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(3) . ?
C39 H39 0.9300 . ?
C40 C41 1.338(4) . ?
C41 H41 0.9300 . ?
C41 C42 1.468(4) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C43 C44 1.509(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.398(4) . ?
C45 C50 1.399(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.393(4) . ?
C47 H47 0.9300 . ?
C47 C48 1.391(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.384(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.391(4) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C52 1.386(4) . ?
C52 H52 0.9300 . ?

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 O1 C5 118.0(2) . . ?
C22 O3 C23 115.8(2) . . ?
C40 O4 C31 117.5(2) . . ?
C42 O5 C43 115.0(2) . . ?
N2 N1 C7 118.3(2) . . ?
N2 N1 C13 115.8(2) . . ?
C13 N1 C7 122.6(2) . . ?
C5 N2 N1 117.6(2) . . ?
C31 N3 N4 118.0(2) . . ?
N3 N4 C32 118.1(2) . . ?
N3 N4 C45 115.9(2) . . ?
C45 N4 C32 120.9(2) . . ?
C2 C1 Cl1 119.6(2) . . ?
C2 C1 C26 120.9(2) . . ?
C26 C1 Cl1 119.5(2) . . ?
C1 C2 H2 120.2 . . ?
C1 C2 C3 119.6(3) . . ?
C3 C2 H2 120.2 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.5(2) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C5 120.1(2) . . ?
C3 C4 C25 119.0(2) . . ?
C25 C4 C5 120.8(2) . . ?
O1 C5 C4 112.6(2) . . ?
N2 C5 O1 125.6(2) . . ?
N2 C5 C4 121.6(2) . . ?
O1 C6 C7 115.2(2) . . ?
C21 C6 O1 121.2(2) . . ?
C21 C6 C7 123.3(2) . . ?
N1 C7 C6 107.7(2) . . ?
N1 C7 H7 108.7 . . ?
N1 C7 C8 111.9(2) . . ?
C6 C7 H7 108.7 . . ?
C6 C7 C8 111.0(2) . . ?
C8 C7 H7 108.7 . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C9 C8 C7 112.8(2) . . ?
C9 C8 H8A 109.0 . . ?
C9 C8 H8B 109.0 . . ?
C10 C9 C8 120.4(2) . . ?
C19 C9 C8 121.5(3) . . ?
C19 C9 C10 118.1(3) . . ?
C9 C10 H10 119.2 . . ?
C11 C10 C9 121.7(3) . . ?
C11 C10 H10 119.2 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.3 . . ?
C20 C12 C11 119.4(3) . . ?
C20 C12 H12 120.3 . . ?
C14 C13 N1 121.7(2) . . ?
C14 C13 C18 119.3(2) . . ?
C18 C13 N1 118.9(2) . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C15 120.0(3) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 119.6 . . ?
C16 C15 C14 120.7(3) . . ?
C16 C15 H15 119.6 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.7(3) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 H18 120.0 . . ?
C17 C18 C13 120.0(3) . . ?
C17 C18 H18 120.0 . . ?
C9 C19 H19 119.8 . . ?
C9 C19 C20 120.5(3) . . ?
C20 C19 H19 119.8 . . ?
C12 C20 C19 120.6(3) . . ?
C12 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C6 C21 H21 115.6 . . ?
C6 C21 C22 128.8(2) . . ?
C22 C21 H21 115.6 . . ?
O2 C22 O3 123.3(2) . . ?
O2 C22 C21 122.4(2) . . ?
O3 C22 C21 114.3(2) . . ?
O3 C23 H23A 110.2 . . ?
O3 C23 H23B 110.2 . . ?
O3 C23 C24 107.6(2) . . ?
H23A C23 H23B 108.5 . . ?
C24 C23 H23A 110.2 . . ?
C24 C23 H23B 110.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C4 C25 H25 119.6 . . ?
C26 C25 C4 120.7(3) . . ?
C26 C25 H25 119.6 . . ?
C1 C26 H26 120.4 . . ?
C25 C26 C1 119.1(3) . . ?
C25 C26 H26 120.4 . . ?
C28 C27 Cl2 119.8(2) . . ?
C28 C27 C38 121.4(2) . . ?
C38 C27 Cl2 118.8(2) . . ?
C27 C28 H28 120.3 . . ?
C27 C28 C29 119.4(2) . . ?
C29 C28 H28 120.3 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C29 C30 C31 120.4(2) . . ?
C29 C30 C39 119.3(2) . . ?
C39 C30 C31 120.2(2) . . ?
O4 C31 C30 112.3(2) . . ?
N3 C31 O4 125.8(2) . . ?
N3 C31 C30 121.8(2) . . ?
N4 C32 H32 108.9 . . ?
N4 C32 C33 110.9(2) . . ?
N4 C32 C40 107.7(2) . . ?
C33 C32 H32 108.9 . . ?
C40 C32 H32 108.9 . . ?
C40 C32 C33 111.4(2) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 C32 111.8(2) . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C35 C34 C33 121.3(2) . . ?
C35 C34 C52 118.1(3) . . ?
C52 C34 C33 120.4(2) . . ?
C34 C35 H35 119.5 . . ?
C36 C35 C34 120.9(3) . . ?
C36 C35 H35 119.5 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.3(3) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.2 . . ?
C36 C37 C51 119.7(3) . . ?
C51 C37 H37 120.2 . . ?
C27 C38 H38 120.6 . . ?
C39 C38 C27 118.9(2) . . ?
C39 C38 H38 120.6 . . ?
C30 C39 H39 119.6 . . ?
C38 C39 C30 120.7(2) . . ?
C38 C39 H39 119.6 . . ?
O4 C40 C32 115.3(2) . . ?
C41 C40 O4 121.0(2) . . ?
C41 C40 C32 123.6(2) . . ?
C40 C41 H41 115.4 . . ?
C40 C41 C42 129.3(2) . . ?
C42 C41 H41 115.4 . . ?
O5 C42 C41 114.4(2) . . ?
O6 C42 O5 123.2(3) . . ?
O6 C42 C41 122.4(2) . . ?
O5 C43 H43A 110.4 . . ?
O5 C43 H43B 110.4 . . ?
O5 C43 C44 106.8(2) . . ?
H43A C43 H43B 108.6 . . ?
C44 C43 H43A 110.4 . . ?
C44 C43 H43B 110.4 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 120.1(2) . . ?
C46 C45 C50 119.5(2) . . ?
C50 C45 N4 120.3(2) . . ?
C45 C46 H46 120.2 . . ?
C47 C46 C45 119.7(3) . . ?
C47 C46 H46 120.2 . . ?
C46 C47 H47 119.5 . . ?
C48 C47 C46 121.0(3) . . ?
C48 C47 H47 119.5 . . ?
C47 C48 H48 120.5 . . ?
C49 C48 C47 118.9(3) . . ?
C49 C48 H48 120.5 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.2(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 H50 120.1 . . ?
C49 C50 C45 119.7(3) . . ?
C49 C50 H50 120.1 . . ?
C37 C51 H51 120.0 . . ?
C52 C51 C37 120.0(3) . . ?
C52 C51 H51 120.0 . . ?
C34 C52 H52 119.5 . . ?
C51 C52 C34 121.0(3) . . ?
C51 C52 H52 119.5 . . ?

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
Cl1 C1 C2 C3 178.0(2) . . . . ?
Cl1 C1 C26 C25 -177.6(2) . . . . ?
Cl2 C27 C28 C29 180.0(2) . . . . ?
Cl2 C27 C38 C39 179.67(19) . . . . ?
O1 C6 C7 N1 -44.0(3) . . . . ?
O1 C6 C7 C8 78.8(3) . . . . ?
O1 C6 C21 C22 -0.3(4) . . . . ?
O4 C40 C41 C42 -2.1(4) . . . . ?
N1 N2 C5 O1 -1.2(4) . . . . ?
N1 N2 C5 C4 -176.8(2) . . . . ?
N1 C7 C8 C9 -174.8(2) . . . . ?
N1 C13 C14 C15 177.3(3) . . . . ?
N1 C13 C18 C17 -178.9(3) . . . . ?
N2 N1 C7 C6 45.5(3) . . . . ?
N2 N1 C7 C8 -76.8(3) . . . . ?
N2 N1 C13 C14 165.2(2) . . . . ?
N2 N1 C13 C18 -16.8(4) . . . . ?
N3 N4 C32 C33 77.5(3) . . . . ?
N3 N4 C32 C40 -44.7(3) . . . . ?
N3 N4 C45 C46 -1.3(3) . . . . ?
N3 N4 C45 C50 176.1(2) . . . . ?
N4 N3 C31 O4 -0.9(4) . . . . ?
N4 N3 C31 C30 174.5(2) . . . . ?
N4 C32 C33 C34 179.0(2) . . . . ?
N4 C32 C40 O4 44.8(3) . . . . ?
N4 C32 C40 C41 -139.6(3) . . . . ?
N4 C45 C46 C47 178.4(2) . . . . ?
N4 C45 C50 C49 -177.8(3) . . . . ?
C1 C2 C3 C4 -0.7(4) . . . . ?
C2 C1 C26 C25 0.1(4) . . . . ?
C2 C3 C4 C5 -176.7(2) . . . . ?
C2 C3 C4 C25 0.6(4) . . . . ?
C3 C4 C5 O1 -8.4(3) . . . . ?
C3 C4 C5 N2 167.7(2) . . . . ?
C3 C4 C25 C26 -0.2(4) . . . . ?
C4 C25 C26 C1 -0.1(4) . . . . ?
C5 O1 C6 C7 23.3(3) . . . . ?
C5 O1 C6 C21 -163.0(2) . . . . ?
C5 C4 C25 C26 177.1(2) . . . . ?
C6 O1 C5 N2 1.1(4) . . . . ?
C6 O1 C5 C4 177.1(2) . . . . ?
C6 C7 C8 C9 64.9(3) . . . . ?
C6 C21 C22 O2 -160.7(3) . . . . ?
C6 C21 C22 O3 20.0(4) . . . . ?
C7 N1 N2 C5 -24.8(3) . . . . ?
C7 N1 C13 C14 6.1(4) . . . . ?
C7 N1 C13 C18 -175.8(2) . . . . ?
C7 C6 C21 C22 172.9(2) . . . . ?
C7 C8 C9 C10 72.7(3) . . . . ?
C7 C8 C9 C19 -104.6(3) . . . . ?
C8 C9 C10 C11 -176.6(3) . . . . ?
C8 C9 C19 C20 176.7(3) . . . . ?
C9 C10 C11 C12 -0.1(5) . . . . ?
C9 C19 C20 C12 -0.1(5) . . . . ?
C10 C9 C19 C20 -0.7(4) . . . . ?
C10 C11 C12 C20 -0.7(5) . . . . ?
C11 C12 C20 C19 0.8(5) . . . . ?
C13 N1 N2 C5 175.3(2) . . . . ?
C13 N1 C7 C6 -156.0(2) . . . . ?
C13 N1 C7 C8 81.8(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C13 C18 C17 -0.8(4) . . . . ?
C14 C15 C16 C17 -0.9(4) . . . . ?
C15 C16 C17 C18 -0.8(4) . . . . ?
C16 C17 C18 C13 1.6(4) . . . . ?
C18 C13 C14 C15 -0.8(4) . . . . ?
C19 C9 C10 C11 0.8(4) . . . . ?
C21 C6 C7 N1 142.5(3) . . . . ?
C21 C6 C7 C8 -94.7(3) . . . . ?
C22 O3 C23 C24 -167.8(2) . . . . ?
C23 O3 C22 O2 5.0(4) . . . . ?
C23 O3 C22 C21 -175.7(2) . . . . ?
C25 C4 C5 O1 174.3(2) . . . . ?
C25 C4 C5 N2 -9.5(4) . . . . ?
C26 C1 C2 C3 0.3(4) . . . . ?
C27 C28 C29 C30 0.1(4) . . . . ?
C27 C38 C39 C30 0.6(4) . . . . ?
C28 C27 C38 C39 0.7(4) . . . . ?
C28 C29 C30 C31 178.6(2) . . . . ?
C28 C29 C30 C39 1.1(4) . . . . ?
C29 C30 C31 O4 -5.0(3) . . . . ?
C29 C30 C31 N3 179.1(2) . . . . ?
C29 C30 C39 C38 -1.5(4) . . . . ?
C31 O4 C40 C32 -25.9(3) . . . . ?
C31 O4 C40 C41 158.3(2) . . . . ?
C31 N3 N4 C32 24.5(3) . . . . ?
C31 N3 N4 C45 179.4(2) . . . . ?
C31 C30 C39 C38 -179.0(2) . . . . ?
C32 N4 C45 C46 152.8(2) . . . . ?
C32 N4 C45 C50 -29.7(4) . . . . ?
C32 C33 C34 C35 -81.2(3) . . . . ?
C32 C33 C34 C52 93.8(3) . . . . ?
C32 C40 C41 C42 -177.5(2) . . . . ?
C33 C32 C40 O4 -77.0(3) . . . . ?
C33 C32 C40 C41 98.6(3) . . . . ?
C33 C34 C35 C36 174.3(3) . . . . ?
C33 C34 C52 C51 -173.5(2) . . . . ?
C34 C35 C36 C37 -0.9(4) . . . . ?
C35 C34 C52 C51 1.6(4) . . . . ?
C35 C36 C37 C51 1.8(4) . . . . ?
C36 C37 C51 C52 -1.0(4) . . . . ?
C37 C51 C52 C34 -0.8(4) . . . . ?
C38 C27 C28 C29 -1.1(4) . . . . ?
C39 C30 C31 O4 172.5(2) . . . . ?
C39 C30 C31 N3 -3.4(4) . . . . ?
C40 O4 C31 N3 2.3(4) . . . . ?
C40 O4 C31 C30 -173.4(2) . . . . ?
C40 C32 C33 C34 -61.1(3) . . . . ?
C40 C41 C42 O5 1.3(4) . . . . ?
C40 C41 C42 O6 -178.5(3) . . . . ?
C42 O5 C43 C44 174.0(2) . . . . ?
C43 O5 C42 O6 3.2(4) . . . . ?
C43 O5 C42 C41 -176.6(2) . . . . ?
C45 N4 C32 C33 -76.1(3) . . . . ?
C45 N4 C32 C40 161.7(2) . . . . ?
C45 C46 C47 C48 -1.1(4) . . . . ?
C46 C45 C50 C49 -0.3(4) . . . . ?
C46 C47 C48 C49 0.5(4) . . . . ?
C47 C48 C49 C50 0.2(4) . . . . ?
C48 C49 C50 C45 -0.2(5) . . . . ?
C50 C45 C46 C47 1.0(4) . . . . ?
C52 C34 C35 C36 -0.8(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_cxy3100_0m
_database_code_depnum_ccdc_archive 'CCDC 2046545'
loop_
_audit_author_name
_audit_author_address
'Pengfei Li'
;Southern University of Science and Technology
China
;
_audit_update_record             
;
2020-11-26 deposited with the CCDC.	2021-01-26 downloaded from the CCDC.
;
_audit_creation_date             2020-11-04
_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         'C30 H34 N2 O3'
_chemical_formula_sum            'C30 H34 N2 O3'
_chemical_formula_weight         470.59
_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'
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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6498(4)
_cell_length_b                   10.9500(4)
_cell_length_c                   21.8176(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.078(2)
_cell_angle_gamma                90
_cell_volume                     2467.85(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9850
_cell_measurement_temperature    100
_cell_measurement_theta_max      68.35
_cell_measurement_theta_min      4.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.7531
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0830 before and 0.0463 after correction. The Ratio of minimum to maximum transmission is 0.8830. 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    1.267
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23342
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         68.340
_diffrn_reflns_theta_min         4.178
_diffrn_ambient_temperature      100
_diffrn_detector                 'Bruker PHOTON 100 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CMOS area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4222
_reflns_number_total             4523
_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         0.224
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.035
_refine_ls_extinction_coef       0.00096(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0359
_refine_ls_restrained_S_all      1.030
_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)+(0.0298P)²+1.2172P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0848
_refine_ls_wR_factor_ref         0.0864
_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:
 C2(H2), C6(H6), C13(H13), C15(H15)
2.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C7(H7A,H7B), C12(H12A,H12B), C14(H14A,H14B),
 C16(H16A,H16B), C17(H17A,H17B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11(H11), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24),
 C25(H25), C26(H26), C27(H27)
2.d Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C)
;
_atom_sites_solution_hydrogens   geom
_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
O1 O 0.49171(8) 0.59137(8) 0.63362(4) 0.02183(19) Uani 1 1 d . . . . .
O2 O 0.28610(9) 0.74769(8) 0.59502(4) 0.0266(2) Uani 1 1 d . . . . .
O3 O 0.18981(9) 0.78478(9) 0.67402(5) 0.0311(2) Uani 1 1 d . . . . .
N1 N 0.58035(10) 0.39707(9) 0.62401(5) 0.0213(2) Uani 1 1 d . . . . .
N2 N 0.49637(10) 0.34842(9) 0.65756(5) 0.0211(2) Uani 1 1 d . . . . .
C1 C 0.94084(12) 0.60660(12) 0.57447(7) 0.0275(3) Uani 1 1 d . . . . .
H1A H 0.983412 0.540539 0.603050 0.033 Uiso 1 1 calc R . . . .
H1B H 1.007383 0.647669 0.557041 0.033 Uiso 1 1 calc R . . . .
C2 C 0.83571(13) 0.55252(13) 0.52055(7) 0.0297(3) Uani 1 1 d . . . . .
H2 H 0.875862 0.493033 0.496201 0.036 Uiso 1 1 calc R . . . .
C3 C 0.73406(12) 0.48670(12) 0.54777(6) 0.0255(3) Uani 1 1 d . . . . .
H3A H 0.775615 0.419440 0.575783 0.031 Uiso 1 1 calc R . . . .
H3B H 0.666628 0.451007 0.512956 0.031 Uiso 1 1 calc R . . . .
C4 C 0.67162(11) 0.57719(11) 0.58536(6) 0.0203(3) Uani 1 1 d . . . . .
C5 C 0.57668(11) 0.51185(11) 0.61510(5) 0.0199(2) Uani 1 1 d . . . . .
C6 C 0.46615(12) 0.42990(11) 0.70500(6) 0.0207(3) Uani 1 1 d . . . . .
H6 H 0.396064 0.392247 0.722024 0.025 Uiso 1 1 calc R . . . .
C7 C 0.58562(12) 0.45418(12) 0.76059(6) 0.0241(3) Uani 1 1 d . . . . .
H7A H 0.606331 0.379487 0.786657 0.029 Uiso 1 1 calc R . . . .
H7B H 0.661324 0.474196 0.743626 0.029 Uiso 1 1 calc R . . . .
C8 C 0.56001(12) 0.55797(12) 0.80114(6) 0.0241(3) Uani 1 1 d . . . . .
C9 C 0.60975(14) 0.67340(13) 0.79534(6) 0.0304(3) Uani 1 1 d . . . . .
H9 H 0.667999 0.684652 0.769034 0.036 Uiso 1 1 calc R . . . .
C10 C 0.57576(17) 0.77212(14) 0.82726(7) 0.0401(4) Uani 1 1 d . . . . .
H10 H 0.610417 0.850609 0.822728 0.048 Uiso 1 1 calc R . . . .
C11 C 0.49155(19) 0.75688(15) 0.86572(8) 0.0482(4) Uani 1 1 d . . . . .
H11 H 0.467293 0.824836 0.887347 0.058 Uiso 1 1 calc R . . . .
C12 C 0.77075(14) 0.65496(14) 0.47668(6) 0.0345(3) Uani 1 1 d . . . . .
H12A H 0.703532 0.620311 0.441430 0.041 Uiso 1 1 calc R . . . .
H12B H 0.835779 0.696993 0.458596 0.041 Uiso 1 1 calc R . . . .
C13 C 0.70903(13) 0.74634(13) 0.51354(6) 0.0298(3) Uani 1 1 d . . . . .
H13 H 0.666687 0.813202 0.484579 0.036 Uiso 1 1 calc R . . . .
C14 C 0.81471(12) 0.80056(12) 0.56694(6) 0.0270(3) Uani 1 1 d . . . . .
H14A H 0.879892 0.842838 0.549060 0.032 Uiso 1 1 calc R . . . .
H14B H 0.776271 0.861095 0.590743 0.032 Uiso 1 1 calc R . . . .
C15 C 0.87975(12) 0.69863(12) 0.61133(6) 0.0236(3) Uani 1 1 d . . . . .
H15 H 0.948370 0.734250 0.646420 0.028 Uiso 1 1 calc R . . . .
C16 C 0.77812(12) 0.63392(11) 0.63886(6) 0.0217(3) Uani 1 1 d . . . . .
H16A H 0.738652 0.693247 0.662869 0.026 Uiso 1 1 calc R . . . .
H16B H 0.820231 0.568994 0.668347 0.026 Uiso 1 1 calc R . . . .
C17 C 0.60708(12) 0.68143(12) 0.54101(6) 0.0254(3) Uani 1 1 d . . . . .
H17A H 0.538102 0.647649 0.506269 0.031 Uiso 1 1 calc R . . . .
H17B H 0.567040 0.740629 0.564833 0.031 Uiso 1 1 calc R . . . .
C18 C 0.41559(11) 0.54501(11) 0.67039(5) 0.0196(2) Uani 1 1 d . . . . .
C19 C 0.50344(11) 0.22062(11) 0.66576(6) 0.0209(3) Uani 1 1 d . . . . .
C20 C 0.56107(13) 0.14963(12) 0.62714(7) 0.0297(3) Uani 1 1 d . . . . .
H20 H 0.597717 0.187745 0.596431 0.036 Uiso 1 1 calc R . . . .
C21 C 0.56510(14) 0.02401(13) 0.63336(7) 0.0344(3) Uani 1 1 d . . . . .
H21 H 0.604793 -0.023239 0.606758 0.041 Uiso 1 1 calc R . . . .
C22 C 0.51250(13) -0.03434(12) 0.67753(7) 0.0320(3) Uani 1 1 d . . . . .
H22 H 0.516419 -0.120685 0.681799 0.038 Uiso 1 1 calc R . . . .
C23 C 0.45413(14) 0.03611(13) 0.71527(7) 0.0316(3) Uani 1 1 d . . . . .
H23 H 0.416905 -0.002773 0.745560 0.038 Uiso 1 1 calc R . . . .
C24 C 0.44866(13) 0.16230(12) 0.70994(6) 0.0269(3) Uani 1 1 d . . . . .
H24 H 0.407752 0.208960 0.736270 0.032 Uiso 1 1 calc R . . . .
C25 C 0.44261(18) 0.64198(15) 0.87260(8) 0.0453(4) Uani 1 1 d . . . . .
H25 H 0.385353 0.631027 0.899426 0.054 Uiso 1 1 calc R . . . .
C26 C 0.47652(15) 0.54301(13) 0.84067(6) 0.0324(3) Uani 1 1 d . . . . .
H26 H 0.442621 0.464432 0.845765 0.039 Uiso 1 1 calc R . . . .
C27 C 0.31091(12) 0.60423(12) 0.67769(6) 0.0228(3) Uani 1 1 d . . . . .
H27 H 0.264828 0.565885 0.704613 0.027 Uiso 1 1 calc R . . . .
C28 C 0.25710(11) 0.72065(12) 0.64979(6) 0.0229(3) Uani 1 1 d . . . . .
C29 C 0.23048(13) 0.86051(12) 0.56504(6) 0.0291(3) Uani 1 1 d . . . . .
H29A H 0.260505 0.930956 0.593242 0.035 Uiso 1 1 calc R . . . .
H29B H 0.134796 0.857136 0.555633 0.035 Uiso 1 1 calc R . . . .
C30 C 0.27463(16) 0.87320(14) 0.50504(7) 0.0392(4) Uani 1 1 d . . . . .
H30A H 0.369156 0.880450 0.515167 0.059 Uiso 1 1 calc GR . . . .
H30B H 0.235643 0.946366 0.482290 0.059 Uiso 1 1 calc GR . . . .
H30C H 0.247901 0.801052 0.478489 0.059 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
O1 C5 1.3850(14) . ?
O1 C18 1.3693(14) . ?
O2 C28 1.3380(15) . ?
O2 C29 1.4548(15) . ?
O3 C28 1.2126(15) . ?
N1 N2 1.3921(14) . ?
N1 C5 1.2710(16) . ?
N2 C6 1.4605(15) . ?
N2 C19 1.4105(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.5321(19) . ?
C1 C15 1.5298(17) . ?
C2 H2 1.0000 . ?
C2 C3 1.5352(17) . ?
C2 C12 1.527(2) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5369(16) . ?
C4 C5 1.5080(16) . ?
C4 C16 1.5462(17) . ?
C4 C17 1.5454(17) . ?
C6 H6 1.0000 . ?
C6 C7 1.5524(17) . ?
C6 C18 1.5003(17) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5053(17) . ?
C8 C9 1.3881(19) . ?
C8 C26 1.3909(18) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(2) . ?
C11 H11 0.9500 . ?
C11 C25 1.384(2) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.529(2) . ?
C13 H13 1.0000 . ?
C13 C14 1.5293(19) . ?
C13 C17 1.5361(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.5288(18) . ?
C15 H15 1.0000 . ?
C15 C16 1.5332(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C27 1.3322(17) . ?
C19 C20 1.3938(18) . ?
C19 C24 1.3967(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.382(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.3867(19) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C25 C26 1.383(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.4678(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.5012(19) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C18 O1 C5 117.37(9) . . ?
C28 O2 C29 115.61(10) . . ?
C5 N1 N2 117.33(10) . . ?
N1 N2 C6 114.79(9) . . ?
N1 N2 C19 115.16(9) . . ?
C19 N2 C6 122.03(10) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.8 . . ?
C2 C1 H1B 109.8 . . ?
C15 C1 H1A 109.8 . . ?
C15 C1 H1B 109.8 . . ?
C15 C1 C2 109.48(10) . . ?
C1 C2 H2 109.4 . . ?
C1 C2 C3 109.68(11) . . ?
C3 C2 H2 109.4 . . ?
C12 C2 C1 109.42(11) . . ?
C12 C2 H2 109.4 . . ?
C12 C2 C3 109.44(11) . . ?
C2 C3 H3A 109.7 . . ?
C2 C3 H3B 109.7 . . ?
C2 C3 C4 109.94(10) . . ?
H3A C3 H3B 108.2 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
C3 C4 C16 109.19(10) . . ?
C3 C4 C17 109.04(10) . . ?
C5 C4 C3 110.25(10) . . ?
C5 C4 C16 108.14(9) . . ?
C5 C4 C17 112.17(10) . . ?
C17 C4 C16 107.98(10) . . ?
O1 C5 C4 112.41(10) . . ?
N1 C5 O1 125.10(11) . . ?
N1 C5 C4 122.42(10) . . ?
N2 C6 H6 108.9 . . ?
N2 C6 C7 112.23(10) . . ?
N2 C6 C18 105.70(9) . . ?
C7 C6 H6 108.9 . . ?
C18 C6 H6 108.9 . . ?
C18 C6 C7 112.02(10) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 108.0 . . ?
C8 C7 C6 110.93(10) . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C9 C8 C7 120.41(11) . . ?
C9 C8 C26 118.65(12) . . ?
C26 C8 C7 120.67(12) . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 120.93(13) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 120.07(14) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.2 . . ?
C10 C11 C25 119.59(14) . . ?
C25 C11 H11 120.2 . . ?
C2 C12 H12A 109.7 . . ?
C2 C12 H12B 109.7 . . ?
C2 C12 C13 109.78(11) . . ?
H12A C12 H12B 108.2 . . ?
C13 C12 H12A 109.7 . . ?
C13 C12 H12B 109.7 . . ?
C12 C13 H13 109.4 . . ?
C12 C13 C14 108.90(11) . . ?
C12 C13 C17 109.72(11) . . ?
C14 C13 H13 109.4 . . ?
C14 C13 C17 109.97(11) . . ?
C17 C13 H13 109.4 . . ?
C13 C14 H14A 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.2 . . ?
C15 C14 C13 109.59(11) . . ?
C15 C14 H14A 109.8 . . ?
C15 C14 H14B 109.8 . . ?
C1 C15 H15 109.5 . . ?
C1 C15 C16 109.42(10) . . ?
C14 C15 C1 109.45(11) . . ?
C14 C15 H15 109.5 . . ?
C14 C15 C16 109.35(10) . . ?
C16 C15 H15 109.5 . . ?
C4 C16 H16A 109.6 . . ?
C4 C16 H16B 109.6 . . ?
C15 C16 C4 110.37(10) . . ?
C15 C16 H16A 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.1 . . ?
C4 C17 H17A 109.7 . . ?
C4 C17 H17B 109.7 . . ?
C13 C17 C4 109.71(10) . . ?
C13 C17 H17A 109.7 . . ?
C13 C17 H17B 109.7 . . ?
H17A C17 H17B 108.2 . . ?
O1 C18 C6 114.53(10) . . ?
C27 C18 O1 121.43(11) . . ?
C27 C18 C6 123.85(11) . . ?
C20 C19 N2 119.63(11) . . ?
C20 C19 C24 118.78(12) . . ?
C24 C19 N2 121.53(11) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 C19 120.23(13) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 119.3 . . ?
C20 C21 C22 121.34(13) . . ?
C22 C21 H21 119.3 . . ?
C21 C22 H22 120.8 . . ?
C23 C22 C21 118.33(12) . . ?
C23 C22 H22 120.8 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.48(13) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.83(12) . . ?
C23 C24 H24 120.1 . . ?
C11 C25 H25 119.8 . . ?
C26 C25 C11 120.43(14) . . ?
C26 C25 H25 119.8 . . ?
C8 C26 H26 119.8 . . ?
C25 C26 C8 120.31(13) . . ?
C25 C26 H26 119.8 . . ?
C18 C27 H27 115.6 . . ?
C18 C27 C28 128.82(11) . . ?
C28 C27 H27 115.6 . . ?
O2 C28 C27 114.26(10) . . ?
O3 C28 O2 123.39(11) . . ?
O3 C28 C27 122.33(11) . . ?
O2 C29 H29A 110.3 . . ?
O2 C29 H29B 110.3 . . ?
O2 C29 C30 106.92(11) . . ?
H29A C29 H29B 108.6 . . ?
C30 C29 H29A 110.3 . . ?
C30 C29 H29B 110.3 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
O1 C18 C27 C28 1.0(2) . . . . ?
N1 N2 C6 C7 -67.42(13) . . . . ?
N1 N2 C6 C18 54.97(12) . . . . ?
N1 N2 C19 C20 -17.99(16) . . . . ?
N1 N2 C19 C24 164.97(11) . . . . ?
N2 N1 C5 O1 -3.12(17) . . . . ?
N2 N1 C5 C4 173.67(10) . . . . ?
N2 C6 C7 C8 167.85(10) . . . . ?
N2 C6 C18 O1 -49.83(13) . . . . ?
N2 C6 C18 C27 135.10(12) . . . . ?
N2 C19 C20 C21 -178.00(13) . . . . ?
N2 C19 C24 C23 178.01(12) . . . . ?
C1 C2 C3 C4 59.93(14) . . . . ?
C1 C2 C12 C13 -60.14(14) . . . . ?
C1 C15 C16 C4 -59.43(13) . . . . ?
C2 C1 C15 C14 -59.65(14) . . . . ?
C2 C1 C15 C16 60.16(14) . . . . ?
C2 C3 C4 C5 -177.04(10) . . . . ?
C2 C3 C4 C16 -58.37(13) . . . . ?
C2 C3 C4 C17 59.40(13) . . . . ?
C2 C12 C13 C14 60.43(14) . . . . ?
C2 C12 C13 C17 -59.97(14) . . . . ?
C3 C2 C12 C13 60.08(14) . . . . ?
C3 C4 C5 O1 -162.52(10) . . . . ?
C3 C4 C5 N1 20.32(16) . . . . ?
C3 C4 C16 C15 58.40(13) . . . . ?
C3 C4 C17 C13 -58.98(13) . . . . ?
C5 O1 C18 C6 21.39(14) . . . . ?
C5 O1 C18 C27 -163.41(11) . . . . ?
C5 N1 N2 C6 -30.89(15) . . . . ?
C5 N1 N2 C19 179.54(11) . . . . ?
C5 C4 C16 C15 178.38(10) . . . . ?
C5 C4 C17 C13 178.60(10) . . . . ?
C6 N2 C19 C20 -165.16(11) . . . . ?
C6 N2 C19 C24 17.81(18) . . . . ?
C6 C7 C8 C9 -101.63(14) . . . . ?
C6 C7 C8 C26 72.32(15) . . . . ?
C6 C18 C27 C28 175.78(12) . . . . ?
C7 C6 C18 O1 72.69(12) . . . . ?
C7 C6 C18 C27 -102.38(14) . . . . ?
C7 C8 C9 C10 173.04(13) . . . . ?
C7 C8 C26 C25 -173.04(14) . . . . ?
C8 C9 C10 C11 0.2(2) . . . . ?
C9 C8 C26 C25 1.0(2) . . . . ?
C9 C10 C11 C25 0.7(3) . . . . ?
C10 C11 C25 C26 -0.7(3) . . . . ?
C11 C25 C26 C8 -0.2(3) . . . . ?
C12 C2 C3 C4 -60.12(14) . . . . ?
C12 C13 C14 C15 -60.44(13) . . . . ?
C12 C13 C17 C4 59.45(14) . . . . ?
C13 C14 C15 C1 60.34(13) . . . . ?
C13 C14 C15 C16 -59.52(13) . . . . ?
C14 C13 C17 C4 -60.31(14) . . . . ?
C14 C15 C16 C4 60.44(13) . . . . ?
C15 C1 C2 C3 -60.55(14) . . . . ?
C15 C1 C2 C12 59.52(13) . . . . ?
C16 C4 C5 O1 78.17(12) . . . . ?
C16 C4 C5 N1 -98.99(13) . . . . ?
C16 C4 C17 C13 59.54(13) . . . . ?
C17 C4 C5 O1 -40.80(13) . . . . ?
C17 C4 C5 N1 142.04(12) . . . . ?
C17 C4 C16 C15 -60.03(12) . . . . ?
C17 C13 C14 C15 59.82(14) . . . . ?
C18 O1 C5 N1 7.61(17) . . . . ?
C18 O1 C5 C4 -169.46(10) . . . . ?
C18 C6 C7 C8 49.13(13) . . . . ?
C18 C27 C28 O2 26.05(19) . . . . ?
C18 C27 C28 O3 -155.52(13) . . . . ?
C19 N2 C6 C7 79.86(14) . . . . ?
C19 N2 C6 C18 -157.76(10) . . . . ?
C19 C20 C21 C22 0.1(2) . . . . ?
C20 C19 C24 C23 0.96(19) . . . . ?
C20 C21 C22 C23 0.6(2) . . . . ?
C21 C22 C23 C24 -0.6(2) . . . . ?
C22 C23 C24 C19 -0.2(2) . . . . ?
C24 C19 C20 C21 -0.9(2) . . . . ?
C26 C8 C9 C10 -1.0(2) . . . . ?
C28 O2 C29 C30 180.00(12) . . . . ?
C29 O2 C28 O3 -0.45(18) . . . . ?
C29 O2 C28 C27 177.96(11) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
