# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2067907'
loop_
_audit_author_name
_audit_author_address
YZ
;Huaqiao University
China
;
_audit_update_record             
;
2021-03-04 deposited with the CCDC.	2023-09-26 downloaded from the CCDC.
;
_audit_creation_date             2016-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C29 H26 Cl N3 O5'
_chemical_formula_sum            'C29 H26 Cl N3 O5'
_chemical_formula_weight         531.98
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.3512(9)
_cell_length_b                   11.2333(10)
_cell_length_c                   22.0866(18)
_cell_angle_alpha                90
_cell_angle_beta                 90.880(2)
_cell_angle_gamma                90
_cell_volume                     2567.9(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7719
_cell_measurement_temperature    113
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    "'not measured'"
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1112
_exptl_crystal_preparation       Fiber
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32183
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.233
_diffrn_ambient_temperature      113
_diffrn_detector                 PILT
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 44.9555
	          2theta: -15.0863
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 44.9555
	          2theta: -15.0863
scan:
	Number of images: 360
	           Slice: -105.0000 - 75.0000
	     Image width: 0.5000
	        Exp time: 5.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 44.9555
	          2theta: -15.0863
;
_diffrn_measurement_device       
;
AFC10: Fixed Chi 2 circle
;
_diffrn_measurement_device_type  'Rigaku Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.012891
_diffrn_orient_matrix_UB_12      -0.012587
_diffrn_orient_matrix_UB_13      -0.094924
_diffrn_orient_matrix_UB_21      -0.032443
_diffrn_orient_matrix_UB_22      0.082639
_diffrn_orient_matrix_UB_23      -0.006552
_diffrn_orient_matrix_UB_31      0.041635
_diffrn_orient_matrix_UB_32      0.015676
_diffrn_orient_matrix_UB_33      -0.008441
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_voltage           50.0
_diffrn_special_details          
;
 ?
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5117
_reflns_number_total             5889
_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       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_collection       
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.038
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5889
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0299
_refine_ls_restrained_S_all      1.067
_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)+(0.0423P)²+0.6184P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0789
_refine_ls_wR_factor_ref         0.0811
_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)
2.b Secondary CH2 refined with riding coordinates:
 C9(H9A,H9B), C25(H25A,H25B), C28(H28A,H28B)
2.c Aromatic/amide H refined with riding coordinates:
 C5(H5), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C26(H26A,H26B,H26C), C29(H29A,H29B,H29C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.39045(3) 0.91973(3) 0.31407(2) 0.02676(8) Uani 1 1 d . . . . .
O1 O 0.78310(7) 0.64841(7) 0.13568(3) 0.01785(15) Uani 1 1 d . . . . .
O2 O 0.72287(8) 0.59333(7) 0.04212(3) 0.02422(18) Uani 1 1 d . . . . .
O3 O 0.93639(7) 0.50508(7) 0.26652(3) 0.02026(16) Uani 1 1 d . . . . .
O4 O 0.86231(8) 1.12869(7) 0.14445(4) 0.02498(18) Uani 1 1 d . . . . .
O5 O 0.65089(8) 1.07467(7) 0.14142(4) 0.02517(18) Uani 1 1 d . . . . .
N1 N 0.94034(9) 0.63735(8) 0.06716(4) 0.01819(18) Uani 1 1 d . . . . .
N2 N 0.75893(8) 0.60697(8) 0.30061(4) 0.01546(17) Uani 1 1 d . . . . .
N3 N 0.80533(9) 0.96447(8) 0.19209(4) 0.01684(18) Uani 1 1 d . . . . .
C1 C 0.86789(10) 0.59364(9) 0.26747(4) 0.0153(2) Uani 1 1 d . . . . .
C2 C 0.88750(9) 0.70925(9) 0.23029(4) 0.01442(19) Uani 1 1 d . . . . .
H2 H 0.9675 0.7509 0.2449 0.017 Uiso 1 1 calc R . . . .
C3 C 0.76981(9) 0.78167(9) 0.24705(4) 0.01407(19) Uani 1 1 d . . . . .
C4 C 0.72591(9) 0.89244(9) 0.22833(4) 0.01489(19) Uani 1 1 d . . . . .
C5 C 0.60603(10) 0.93295(9) 0.24895(5) 0.0166(2) Uani 1 1 d . . . . .
H5 H 0.5729 1.0076 0.2357 0.020 Uiso 1 1 calc R . . . .
C6 C 0.53658(10) 0.86359(10) 0.28860(5) 0.0176(2) Uani 1 1 d . . . . .
C7 C 0.57910(10) 0.75344(9) 0.30999(5) 0.0169(2) Uani 1 1 d . . . . .
H7 H 0.5308 0.7075 0.3378 0.020 Uiso 1 1 calc R . . . .
C8 C 0.69661(9) 0.71567(9) 0.28796(4) 0.01469(19) Uani 1 1 d . . . . .
C9 C 0.71047(10) 0.51733(9) 0.34262(5) 0.0174(2) Uani 1 1 d . . . . .
H9A H 0.7556 0.4410 0.3355 0.021 Uiso 1 1 calc R . . . .
H9B H 0.6172 0.5045 0.3345 0.021 Uiso 1 1 calc R . . . .
C10 C 0.73012(10) 0.55379(9) 0.40819(5) 0.0159(2) Uani 1 1 d . . . . .
C11 C 0.62486(11) 0.57315(10) 0.44546(5) 0.0217(2) Uani 1 1 d . . . . .
H11 H 0.5395 0.5669 0.4293 0.026 Uiso 1 1 calc R . . . .
C12 C 0.64430(12) 0.60170(11) 0.50630(5) 0.0255(2) Uani 1 1 d . . . . .
H12 H 0.5721 0.6136 0.5316 0.031 Uiso 1 1 calc R . . . .
C13 C 0.76812(12) 0.61273(10) 0.53002(5) 0.0240(2) Uani 1 1 d . . . . .
H13 H 0.7811 0.6317 0.5716 0.029 Uiso 1 1 calc R . . . .
C14 C 0.87330(11) 0.59597(10) 0.49278(5) 0.0242(2) Uani 1 1 d . . . . .
H14 H 0.9585 0.6053 0.5087 0.029 Uiso 1 1 calc R . . . .
C15 C 0.85449(10) 0.56562(10) 0.43232(5) 0.0202(2) Uani 1 1 d . . . . .
H15 H 0.9270 0.5528 0.4073 0.024 Uiso 1 1 calc R . . . .
C16 C 0.89882(9) 0.68136(9) 0.16450(4) 0.01518(19) Uani 1 1 d . . . . .
C17 C 0.99399(10) 0.67356(9) 0.12349(4) 0.0157(2) Uani 1 1 d . . . . .
C18 C 1.13381(10) 0.69636(9) 0.12827(5) 0.0173(2) Uani 1 1 d . . . . .
C19 C 1.20392(11) 0.68417(10) 0.18239(5) 0.0217(2) Uani 1 1 d . . . . .
H19 H 1.1611 0.6615 0.2184 0.026 Uiso 1 1 calc R . . . .
C20 C 1.33635(11) 0.70509(10) 0.18377(6) 0.0282(3) Uani 1 1 d . . . . .
H20 H 1.3832 0.6979 0.2209 0.034 Uiso 1 1 calc R . . . .
C21 C 1.40093(12) 0.73636(11) 0.13137(7) 0.0326(3) Uani 1 1 d . . . . .
H21 H 1.4916 0.7495 0.1325 0.039 Uiso 1 1 calc R . . . .
C22 C 1.33211(12) 0.74822(11) 0.07757(6) 0.0313(3) Uani 1 1 d . . . . .
H22 H 1.3756 0.7698 0.0416 0.038 Uiso 1 1 calc R . . . .
C23 C 1.19969(11) 0.72870(10) 0.07586(5) 0.0236(2) Uani 1 1 d . . . . .
H23 H 1.1532 0.7374 0.0387 0.028 Uiso 1 1 calc R . . . .
C24 C 0.81961(10) 0.62483(9) 0.07833(5) 0.0183(2) Uani 1 1 d . . . . .
C25 C 0.75896(13) 0.57981(11) -0.02144(5) 0.0279(3) Uani 1 1 d . . . . .
H25A H 0.8170 0.5105 -0.0262 0.034 Uiso 1 1 calc R . . . .
H25B H 0.8043 0.6520 -0.0356 0.034 Uiso 1 1 calc R . . . .
C26 C 0.63602(14) 0.56159(12) -0.05720(6) 0.0354(3) Uani 1 1 d . . . . .
H26A H 0.5891 0.4933 -0.0408 0.053 Uiso 1 1 calc GR . . . .
H26B H 0.6565 0.5465 -0.0997 0.053 Uiso 1 1 calc GR . . . .
H26C H 0.5822 0.6331 -0.0544 0.053 Uiso 1 1 calc GR . . . .
C27 C 0.76136(10) 1.05780(9) 0.15768(5) 0.0181(2) Uani 1 1 d . . . . .
C28 C 0.83835(14) 1.22446(11) 0.10139(6) 0.0334(3) Uani 1 1 d . . . . .
H28A H 0.7489 1.2545 0.1053 0.040 Uiso 1 1 calc R . . . .
H28B H 0.8497 1.1954 0.0595 0.040 Uiso 1 1 calc R . . . .
C29 C 0.93335(16) 1.32173(13) 0.11530(8) 0.0477(4) Uani 1 1 d . . . . .
H29A H 0.9144 1.3564 0.1549 0.072 Uiso 1 1 calc GR . . . .
H29B H 0.9267 1.3835 0.0841 0.072 Uiso 1 1 calc GR . . . .
H29C H 1.0211 1.2889 0.1160 0.072 Uiso 1 1 calc GR . . . .
H3 H 0.8892(14) 0.9633(12) 0.1999(6) 0.024(3) Uiso 1 1 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
Cl1 C6 1.7402(10) . ?
O1 C16 1.3978(12) . ?
O1 C24 1.3536(12) . ?
O2 C24 1.3201(13) . ?
O2 C25 1.4661(14) . ?
O3 C1 1.2221(12) . ?
O4 C27 1.3493(13) . ?
O4 C28 1.4547(13) . ?
O5 C27 1.2083(13) . ?
N1 C17 1.4144(13) . ?
N1 C24 1.2853(14) . ?
N2 C1 1.3621(13) . ?
N2 C8 1.4070(13) . ?
N2 C9 1.4631(13) . ?
N3 C4 1.4112(13) . ?
N3 C27 1.3686(13) . ?
N3 H3 0.882(14) . ?
C1 C2 1.5514(14) . ?
C2 H2 1.0000 . ?
C2 C3 1.5156(13) . ?
C2 C16 1.4928(13) . ?
C3 C4 1.3856(14) . ?
C3 C8 1.4004(14) . ?
C4 C5 1.4042(14) . ?
C5 H5 0.9500 . ?
C5 C6 1.3820(14) . ?
C6 C7 1.3934(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.3837(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5159(14) . ?
C10 C11 1.3927(15) . ?
C10 C15 1.3922(15) . ?
C11 H11 0.9500 . ?
C11 C12 1.3931(16) . ?
C12 H12 0.9500 . ?
C12 C13 1.3827(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.3874(17) . ?
C14 H14 0.9500 . ?
C14 C15 1.3889(16) . ?
C15 H15 0.9500 . ?
C16 C17 1.3514(14) . ?
C17 C18 1.4719(14) . ?
C18 C19 1.3955(15) . ?
C18 C23 1.4006(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.3906(16) . ?
C20 H20 0.9500 . ?
C20 C21 1.3905(19) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.3881(16) . ?
C23 H23 0.9500 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.5014(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.499(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 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
C24 O1 C16 103.21(8) . . ?
C24 O2 C25 113.94(9) . . ?
C27 O4 C28 116.95(9) . . ?
C24 N1 C17 103.44(8) . . ?
C1 N2 C8 111.69(8) . . ?
C1 N2 C9 124.05(9) . . ?
C8 N2 C9 124.23(8) . . ?
C4 N3 H3 117.4(9) . . ?
C27 N3 C4 124.23(9) . . ?
C27 N3 H3 116.0(9) . . ?
O3 C1 N2 125.74(9) . . ?
O3 C1 C2 126.28(9) . . ?
N2 C1 C2 107.97(8) . . ?
C1 C2 H2 109.6 . . ?
C3 C2 C1 102.00(8) . . ?
C3 C2 H2 109.6 . . ?
C16 C2 C1 110.63(8) . . ?
C16 C2 H2 109.6 . . ?
C16 C2 C3 115.20(8) . . ?
C4 C3 C2 132.09(9) . . ?
C4 C3 C8 119.33(9) . . ?
C8 C3 C2 108.56(8) . . ?
C3 C4 N3 119.53(9) . . ?
C3 C4 C5 118.78(9) . . ?
C5 C4 N3 121.58(9) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.59(9) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 Cl1 117.63(8) . . ?
C5 C6 C7 123.42(9) . . ?
C7 C6 Cl1 118.93(8) . . ?
C6 C7 H7 122.3 . . ?
C8 C7 C6 115.33(9) . . ?
C8 C7 H7 122.3 . . ?
C3 C8 N2 109.67(9) . . ?
C7 C8 N2 126.81(9) . . ?
C7 C8 C3 123.49(9) . . ?
N2 C9 H9A 109.2 . . ?
N2 C9 H9B 109.2 . . ?
N2 C9 C10 112.20(8) . . ?
H9A C9 H9B 107.9 . . ?
C10 C9 H9A 109.2 . . ?
C10 C9 H9B 109.2 . . ?
C11 C10 C9 120.82(9) . . ?
C15 C10 C9 120.08(9) . . ?
C15 C10 C11 119.09(10) . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.22(10) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.36(10) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.2 . . ?
C12 C13 C14 119.63(10) . . ?
C14 C13 H13 120.2 . . ?
C13 C14 H14 119.9 . . ?
C13 C14 C15 120.24(10) . . ?
C15 C14 H14 119.9 . . ?
C10 C15 H15 119.8 . . ?
C14 C15 C10 120.44(10) . . ?
C14 C15 H15 119.8 . . ?
O1 C16 C2 114.80(8) . . ?
C17 C16 O1 107.81(8) . . ?
C17 C16 C2 137.31(9) . . ?
N1 C17 C18 119.05(9) . . ?
C16 C17 N1 109.14(9) . . ?
C16 C17 C18 131.81(9) . . ?
C19 C18 C17 122.84(9) . . ?
C19 C18 C23 118.69(10) . . ?
C23 C18 C17 118.45(10) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.11(11) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.71(12) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.46(11) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.25(12) . . ?
C23 C22 H22 119.9 . . ?
C18 C23 H23 119.6 . . ?
C22 C23 C18 120.77(12) . . ?
C22 C23 H23 119.6 . . ?
O2 C24 O1 113.54(9) . . ?
N1 C24 O1 116.39(9) . . ?
N1 C24 O2 130.07(10) . . ?
O2 C25 H25A 110.3 . . ?
O2 C25 H25B 110.3 . . ?
O2 C25 C26 106.94(10) . . ?
H25A C25 H25B 108.6 . . ?
C26 C25 H25A 110.3 . . ?
C26 C25 H25B 110.3 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C27 N3 108.68(9) . . ?
O5 C27 O4 125.14(10) . . ?
O5 C27 N3 126.18(10) . . ?
O4 C28 H28A 110.2 . . ?
O4 C28 H28B 110.2 . . ?
O4 C28 C29 107.48(11) . . ?
H28A C28 H28B 108.5 . . ?
C29 C28 H28A 110.2 . . ?
C29 C28 H28B 110.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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
Cl1 C6 C7 C8 -179.46(7) . . . . ?
O1 C16 C17 N1 1.02(11) . . . . ?
O1 C16 C17 C18 -179.55(10) . . . . ?
O3 C1 C2 C3 176.39(10) . . . . ?
O3 C1 C2 C16 53.36(13) . . . . ?
N1 C17 C18 C19 -152.90(10) . . . . ?
N1 C17 C18 C23 25.41(14) . . . . ?
N2 C1 C2 C3 -2.34(10) . . . . ?
N2 C1 C2 C16 -125.37(9) . . . . ?
N2 C9 C10 C11 116.34(10) . . . . ?
N2 C9 C10 C15 -65.18(12) . . . . ?
N3 C4 C5 C6 -174.40(9) . . . . ?
C1 N2 C8 C3 -3.30(11) . . . . ?
C1 N2 C8 C7 174.74(10) . . . . ?
C1 N2 C9 C10 107.57(11) . . . . ?
C1 C2 C3 C4 -177.74(10) . . . . ?
C1 C2 C3 C8 0.42(10) . . . . ?
C1 C2 C16 O1 73.13(10) . . . . ?
C1 C2 C16 C17 -103.14(14) . . . . ?
C2 C3 C4 N3 -8.46(16) . . . . ?
C2 C3 C4 C5 175.18(10) . . . . ?
C2 C3 C8 N2 1.59(11) . . . . ?
C2 C3 C8 C7 -176.53(9) . . . . ?
C2 C16 C17 N1 177.47(11) . . . . ?
C2 C16 C17 C18 -3.1(2) . . . . ?
C3 C2 C16 O1 -41.87(12) . . . . ?
C3 C2 C16 C17 141.86(12) . . . . ?
C3 C4 C5 C6 1.87(15) . . . . ?
C4 N3 C27 O4 161.06(9) . . . . ?
C4 N3 C27 O5 -19.15(17) . . . . ?
C4 C3 C8 N2 -179.98(8) . . . . ?
C4 C3 C8 C7 1.90(15) . . . . ?
C4 C5 C6 Cl1 178.53(8) . . . . ?
C4 C5 C6 C7 0.11(16) . . . . ?
C5 C6 C7 C8 -1.06(15) . . . . ?
C6 C7 C8 N2 -177.74(9) . . . . ?
C6 C7 C8 C3 0.05(15) . . . . ?
C8 N2 C1 O3 -175.24(9) . . . . ?
C8 N2 C1 C2 3.50(11) . . . . ?
C8 N2 C9 C10 -74.63(12) . . . . ?
C8 C3 C4 N3 173.55(9) . . . . ?
C8 C3 C4 C5 -2.81(14) . . . . ?
C9 N2 C1 O3 2.81(16) . . . . ?
C9 N2 C1 C2 -178.45(8) . . . . ?
C9 N2 C8 C3 178.65(9) . . . . ?
C9 N2 C8 C7 -3.30(16) . . . . ?
C9 C10 C11 C12 177.28(10) . . . . ?
C9 C10 C15 C14 -178.32(10) . . . . ?
C10 C11 C12 C13 0.93(17) . . . . ?
C11 C10 C15 C14 0.19(16) . . . . ?
C11 C12 C13 C14 0.42(17) . . . . ?
C12 C13 C14 C15 -1.45(17) . . . . ?
C13 C14 C15 C10 1.15(17) . . . . ?
C15 C10 C11 C12 -1.22(16) . . . . ?
C16 O1 C24 O2 -178.86(8) . . . . ?
C16 O1 C24 N1 0.41(12) . . . . ?
C16 C2 C3 C4 -57.86(14) . . . . ?
C16 C2 C3 C8 120.30(9) . . . . ?
C16 C17 C18 C19 27.71(17) . . . . ?
C16 C17 C18 C23 -153.98(11) . . . . ?
C17 N1 C24 O1 0.19(12) . . . . ?
C17 N1 C24 O2 179.32(11) . . . . ?
C17 C18 C19 C20 178.91(10) . . . . ?
C17 C18 C23 C22 -178.34(10) . . . . ?
C18 C19 C20 C21 -1.07(17) . . . . ?
C19 C18 C23 C22 0.04(16) . . . . ?
C19 C20 C21 C22 0.86(18) . . . . ?
C20 C21 C22 C23 -0.20(18) . . . . ?
C21 C22 C23 C18 -0.25(18) . . . . ?
C23 C18 C19 C20 0.61(16) . . . . ?
C24 O1 C16 C2 -178.20(8) . . . . ?
C24 O1 C16 C17 -0.86(10) . . . . ?
C24 O2 C25 C26 -172.01(10) . . . . ?
C24 N1 C17 C16 -0.75(11) . . . . ?
C24 N1 C17 C18 179.73(9) . . . . ?
C25 O2 C24 O1 173.90(9) . . . . ?
C25 O2 C24 N1 -5.24(16) . . . . ?
C27 O4 C28 C29 153.01(10) . . . . ?
C27 N3 C4 C3 161.22(10) . . . . ?
C27 N3 C4 C5 -22.53(15) . . . . ?
C28 O4 C27 O5 -7.79(16) . . . . ?
C28 O4 C27 N3 172.01(9) . . . . ?

_shelx_SHELXL_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'
