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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
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# Crystallographic Data Centre (CCDC).
# 
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# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
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data_mj20706_0m
_database_code_depnum_ccdc_archive 'CCDC 2067595'
loop_
_audit_author_name
_audit_author_address
'Fu Ming-Chen'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2021-03-02 deposited with the CCDC.	2021-06-07 downloaded from the CCDC.
;
_audit_creation_date             2020-11-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C30 H33 Cl N2 O3'
_chemical_formula_sum            'C30 H33 Cl N2 O3'
_chemical_formula_weight         505.03
_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 0.0148 0.0070 '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 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 '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                   23.6509(13)
_cell_length_b                   9.1864(5)
_cell_length_c                   25.8961(16)
_cell_angle_alpha                90
_cell_angle_beta                 101.701(4)
_cell_angle_gamma                90
_cell_volume                     5509.4(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    5731
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.04
_cell_measurement_theta_min      3.32
_shelx_estimated_absorpt_T_max   0.953
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    0.965
_exptl_absorpt_correction_T_max  0.7508
_exptl_absorpt_correction_T_min  0.4703
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 63871 reflections, Rint = 0.4237
 (19145 with I > 3sig(I), Rint = 0.3652)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.218
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1093
_diffrn_reflns_av_unetI/netI     0.0948
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            39841
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         54.883
_diffrn_reflns_theta_min         4.454
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5794
_reflns_number_total             10209
_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 v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.568
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         10209
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1557
_refine_ls_R_factor_gt           0.0986
_refine_ls_restrained_S_all      1.021
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2558
_refine_ls_wR_factor_ref         0.3150
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C7A, C8A
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3.a Ternary CH refined with riding coordinates:
 C1(H1A), C1A(H1AA)
3.b Secondary CH2 refined with riding coordinates:
 C4(H4A,H4B), C17(H17A,H17B), C4A(H4AA,H4AB), C17A(H17C,H17D)
3.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C12(H12), C13(H13),
 C15(H15), C16(H16), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), N2A(H2A),
  C2A(H2AA), C6A(H6A), C7A(H7A), C8A(H8A), C9A(H9A), C10A(H10A), C12A(H12A),
 C13A(H13A), C15A(H15A), C16A(H16A), C19A(H19A), C20A(H20A), C21A(H21A),
 C22A(H22A), C23A(H23A)
3.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,
 H30C), C25A(H25D,H25E,H25F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C30A(H30D,H30E,H30F)
;
_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 0.60719(6) 0.79453(15) 0.43073(5) 0.0613(4) Uani 1 1 d . . . . .
O1 O 0.54814(13) 1.0519(3) 0.73717(13) 0.0465(8) Uani 1 1 d . . . . .
O2 O 0.40234(13) 0.6532(4) 0.56462(13) 0.0515(8) Uani 1 1 d . . . . .
O3 O 0.34601(12) 0.6453(3) 0.62665(13) 0.0448(8) Uani 1 1 d . . . . .
N1 N 0.43262(14) 0.5440(4) 0.64437(15) 0.0409(9) Uani 1 1 d . . . . .
H1 H 0.421256 0.507153 0.671940 0.049 Uiso 1 1 calc R . . . .
N2 N 0.56772(14) 0.8866(3) 0.67880(15) 0.0380(8) Uani 1 1 d . . . . .
C1 C 0.49245(16) 0.5244(4) 0.63838(18) 0.0365(10) Uani 1 1 d . . . . .
H1A H 0.493763 0.528759 0.600055 0.044 Uiso 1 1 calc R . . . .
C2 C 0.52642(17) 0.6497(4) 0.66623(19) 0.0389(10) Uani 1 1 d . . . . .
H2 H 0.531222 0.649311 0.703553 0.047 Uiso 1 1 calc R . . . .
C3 C 0.55081(16) 0.7614(4) 0.64619(17) 0.0343(9) Uani 1 1 d . . . . .
C4 C 0.51455(17) 0.3747(4) 0.6603(2) 0.0423(11) Uani 1 1 d . . . . .
H4A H 0.521906 0.377649 0.699308 0.051 Uiso 1 1 calc R . . . .
H4B H 0.484340 0.300676 0.648234 0.051 Uiso 1 1 calc R . . . .
C5 C 0.56943(18) 0.3304(4) 0.6428(2) 0.0420(11) Uani 1 1 d . . . . .
C6 C 0.62272(19) 0.3398(5) 0.6769(2) 0.0477(11) Uani 1 1 d . . . . .
H6 H 0.625104 0.368061 0.712575 0.057 Uiso 1 1 calc R . . . .
C7 C 0.6732(2) 0.3073(5) 0.6584(2) 0.0579(14) Uani 1 1 d . . . . .
H7 H 0.709583 0.312320 0.681940 0.069 Uiso 1 1 calc R . . . .
C8 C 0.6708(2) 0.2691(5) 0.6077(2) 0.0552(13) Uani 1 1 d . . . . .
H8 H 0.705403 0.249081 0.595667 0.066 Uiso 1 1 calc R . . . .
C9 C 0.6178(2) 0.2590(5) 0.5732(2) 0.0549(13) Uani 1 1 d . . . . .
H9 H 0.615845 0.232140 0.537441 0.066 Uiso 1 1 calc R . . . .
C10 C 0.56779(19) 0.2882(5) 0.5912(2) 0.0451(11) Uani 1 1 d . . . . .
H10 H 0.531521 0.279188 0.567648 0.054 Uiso 1 1 calc R . . . .
C11 C 0.56266(16) 0.7697(4) 0.59222(17) 0.0346(9) Uani 1 1 d . . . . .
C12 C 0.55734(18) 0.8997(4) 0.56393(18) 0.0408(10) Uani 1 1 d . . . . .
H12 H 0.544536 0.984518 0.579162 0.049 Uiso 1 1 calc R . . . .
C13 C 0.5701(2) 0.9085(5) 0.51447(19) 0.0453(11) Uani 1 1 d . . . . .
H13 H 0.566668 0.998300 0.495909 0.054 Uiso 1 1 calc R . . . .
C14 C 0.58826(18) 0.7836(5) 0.49213(17) 0.0425(10) Uani 1 1 d . . . . .
C15 C 0.59350(17) 0.6535(5) 0.51870(19) 0.0419(10) Uani 1 1 d . . . . .
H15 H 0.604824 0.568267 0.502660 0.050 Uiso 1 1 calc R . . . .
C16 C 0.58216(17) 0.6474(4) 0.56906(18) 0.0386(10) Uani 1 1 d . . . . .
H16 H 0.587743 0.558437 0.588150 0.046 Uiso 1 1 calc R . . . .
C17 C 0.63012(18) 0.9219(5) 0.69302(19) 0.0417(10) Uani 1 1 d . . . . .
H17A H 0.634588 1.026218 0.702588 0.050 Uiso 1 1 calc R . . . .
H17B H 0.647594 0.906146 0.661819 0.050 Uiso 1 1 calc R . . . .
C18 C 0.66210(17) 0.8328(5) 0.73783(19) 0.0419(11) Uani 1 1 d . . . . .
C19 C 0.67517(19) 0.8889(5) 0.7885(2) 0.0478(11) Uani 1 1 d . . . . .
H19 H 0.664342 0.985901 0.794746 0.057 Uiso 1 1 calc R . . . .
C20 C 0.7037(2) 0.8055(7) 0.8298(2) 0.0637(14) Uani 1 1 d . . . . .
H20 H 0.712125 0.844831 0.864405 0.076 Uiso 1 1 calc R . . . .
C21 C 0.7203(2) 0.6640(6) 0.8210(3) 0.0653(15) Uani 1 1 d . . . . .
H21 H 0.739948 0.606755 0.849612 0.078 Uiso 1 1 calc R . . . .
C22 C 0.7084(2) 0.6078(6) 0.7716(3) 0.0630(15) Uani 1 1 d . . . . .
H22 H 0.720124 0.511339 0.765657 0.076 Uiso 1 1 calc R . . . .
C23 C 0.6793(2) 0.6892(5) 0.7298(2) 0.0525(13) Uani 1 1 d . . . . .
H23 H 0.670891 0.648264 0.695402 0.063 Uiso 1 1 calc R . . . .
C24 C 0.52997(18) 0.9633(5) 0.70211(19) 0.0412(10) Uani 1 1 d . . . . .
C25 C 0.4661(2) 0.9398(5) 0.6817(2) 0.0526(12) Uani 1 1 d . . . . .
H25A H 0.452846 0.858007 0.700475 0.079 Uiso 1 1 calc GR . . . .
H25B H 0.459023 0.918224 0.643893 0.079 Uiso 1 1 calc GR . . . .
H25C H 0.444921 1.028034 0.687569 0.079 Uiso 1 1 calc GR . . . .
C26 C 0.39555(18) 0.6171(5) 0.6083(2) 0.0413(11) Uani 1 1 d . . . . .
C27 C 0.29765(19) 0.7249(5) 0.5946(2) 0.0482(12) Uani 1 1 d . . . . .
C28 C 0.2723(2) 0.6388(7) 0.5455(2) 0.0705(16) Uani 1 1 d . . . . .
H28A H 0.300290 0.634873 0.522332 0.106 Uiso 1 1 calc GR . . . .
H28B H 0.236844 0.686062 0.527007 0.106 Uiso 1 1 calc GR . . . .
H28C H 0.263517 0.539704 0.555493 0.106 Uiso 1 1 calc GR . . . .
C29 C 0.2551(2) 0.7319(6) 0.6319(2) 0.0604(14) Uani 1 1 d . . . . .
H29A H 0.245095 0.632903 0.640923 0.091 Uiso 1 1 calc GR . . . .
H29B H 0.220079 0.783216 0.614490 0.091 Uiso 1 1 calc GR . . . .
H29C H 0.272918 0.784054 0.664100 0.091 Uiso 1 1 calc GR . . . .
C30 C 0.3172(2) 0.8786(5) 0.5829(2) 0.0584(14) Uani 1 1 d . . . . .
H30A H 0.331106 0.930346 0.616166 0.088 Uiso 1 1 calc GR . . . .
H30B H 0.284560 0.931738 0.561872 0.088 Uiso 1 1 calc GR . . . .
H30C H 0.348392 0.871875 0.563245 0.088 Uiso 1 1 calc GR . . . .
Cl1A Cl -0.10637(7) 0.09818(15) 0.56027(5) 0.0668(4) Uani 1 1 d . . . . .
O1A O -0.07464(14) -0.1779(3) 0.25068(13) 0.0489(8) Uani 1 1 d . . . . .
O2A O 0.12198(14) 0.3119(4) 0.44793(14) 0.0604(10) Uani 1 1 d . . . . .
O3A O 0.17528(11) 0.2182(3) 0.39182(12) 0.0423(7) Uani 1 1 d . . . . .
N1A N -0.08003(14) 0.0062(4) 0.30688(14) 0.0365(8) Uani 1 1 d . . . . .
N2A N 0.08272(14) 0.2603(4) 0.36275(15) 0.0384(8) Uani 1 1 d . . . . .
H2A H 0.089222 0.225553 0.332824 0.046 Uiso 1 1 calc R . . . .
C1A C 0.02445(15) 0.3091(4) 0.36585(17) 0.0341(9) Uani 1 1 d . . . . .
H1AA H 0.019009 0.293199 0.402726 0.041 Uiso 1 1 calc R . . . .
C2A C -0.01623(16) 0.2113(4) 0.33016(17) 0.0342(9) Uani 1 1 d . . . . .
H2AA H -0.016292 0.218684 0.293554 0.041 Uiso 1 1 calc R . . . .
C3A C -0.05272(16) 0.1142(4) 0.34413(17) 0.0341(9) Uani 1 1 d . . . . .
C4A C 0.01812(18) 0.4731(4) 0.35374(19) 0.0411(10) Uani 1 1 d . . . . .
H4AA H 0.053393 0.524119 0.372062 0.049 Uiso 1 1 calc R . . . .
H4AB H 0.014505 0.488358 0.315367 0.049 Uiso 1 1 calc R . . . .
C5A C -0.03407(18) 0.5386(4) 0.37092(19) 0.0402(10) Uani 1 1 d . . . . .
C6A C -0.0306(2) 0.5643(5) 0.4245(2) 0.0473(11) Uani 1 1 d . . . . .
H6A H 0.004828 0.551503 0.448920 0.057 Uiso 1 1 calc R . . . .
C7A C -0.0803(3) 0.6093(5) 0.4417(2) 0.0615(14) Uani 1 1 d . U . . .
H7A H -0.078595 0.624213 0.478295 0.074 Uiso 1 1 calc R . . . .
C8A C -0.1306(2) 0.6318(5) 0.4074(3) 0.0644(15) Uani 1 1 d . U . . .
H8A H -0.163847 0.661475 0.419849 0.077 Uiso 1 1 calc R . . . .
C9A C -0.1337(2) 0.6118(5) 0.3543(2) 0.0578(14) Uani 1 1 d . . . . .
H9A H -0.168698 0.629799 0.329852 0.069 Uiso 1 1 calc R . . . .
C10A C -0.08464(19) 0.5647(5) 0.3367(2) 0.0453(11) Uani 1 1 d . . . . .
H10A H -0.086763 0.550588 0.300060 0.054 Uiso 1 1 calc R . . . .
C11A C -0.06798(16) 0.1081(4) 0.39740(17) 0.0340(9) Uani 1 1 d . . . . .
C12A C -0.08834(17) 0.2314(5) 0.41879(18) 0.0399(10) Uani 1 1 d . . . . .
H12A H -0.094195 0.318592 0.398679 0.048 Uiso 1 1 calc R . . . .
C13A C -0.10029(18) 0.2291(5) 0.46923(18) 0.0414(10) Uani 1 1 d . . . . .
H13A H -0.112983 0.314433 0.484216 0.050 Uiso 1 1 calc R . . . .
C14A C -0.09338(19) 0.1021(5) 0.49650(19) 0.0443(11) Uani 1 1 d . . . . .
C15A C -0.0756(2) -0.0250(5) 0.4755(2) 0.0545(13) Uani 1 1 d . . . . .
H15A H -0.071888 -0.113087 0.495149 0.065 Uiso 1 1 calc R . . . .
C16A C -0.0635(2) -0.0205(5) 0.42533(18) 0.0470(11) Uani 1 1 d . . . . .
H16A H -0.052012 -0.106884 0.410082 0.056 Uiso 1 1 calc R . . . .
C17A C -0.14240(17) 0.0194(5) 0.28863(18) 0.0419(10) Uani 1 1 d . . . . .
H17C H -0.160370 0.045243 0.318754 0.050 Uiso 1 1 calc R . . . .
H17D H -0.158410 -0.075420 0.274496 0.050 Uiso 1 1 calc R . . . .
C18A C -0.15703(17) 0.1334(5) 0.24662(19) 0.0408(10) Uani 1 1 d . . . . .
C19A C -0.16891(18) 0.2760(5) 0.2586(2) 0.0480(11) Uani 1 1 d . . . . .
H19A H -0.170714 0.301060 0.293798 0.058 Uiso 1 1 calc R . . . .
C20A C -0.1782(2) 0.3821(6) 0.2199(2) 0.0573(13) Uani 1 1 d . . . . .
H20A H -0.186643 0.478946 0.228704 0.069 Uiso 1 1 calc R . . . .
C21A C -0.1752(2) 0.3487(6) 0.1690(2) 0.0558(13) Uani 1 1 d . . . . .
H21A H -0.180499 0.422422 0.142667 0.067 Uiso 1 1 calc R . . . .
C22A C -0.1645(2) 0.2066(6) 0.1562(2) 0.0549(13) Uani 1 1 d . . . . .
H22A H -0.162779 0.182642 0.120861 0.066 Uiso 1 1 calc R . . . .
C23A C -0.15621(18) 0.1003(5) 0.19381(19) 0.0466(11) Uani 1 1 d . . . . .
H23A H -0.149839 0.002854 0.184162 0.056 Uiso 1 1 calc R . . . .
C24A C -0.04989(19) -0.0978(5) 0.28561(18) 0.0405(10) Uani 1 1 d . . . . .
C25A C 0.0131(2) -0.1149(5) 0.3076(2) 0.0506(12) Uani 1 1 d . . . . .
H25D H 0.021432 -0.086524 0.344850 0.076 Uiso 1 1 calc GR . . . .
H25E H 0.035033 -0.052585 0.287988 0.076 Uiso 1 1 calc GR . . . .
H25F H 0.024286 -0.216682 0.304384 0.076 Uiso 1 1 calc GR . . . .
C26A C 0.12624(16) 0.2678(4) 0.40489(19) 0.0387(10) Uani 1 1 d . . . . .
C27A C 0.23127(18) 0.2385(5) 0.4277(2) 0.0461(11) Uani 1 1 d . . . . .
C28A C 0.2726(2) 0.1674(6) 0.3979(3) 0.0666(16) Uani 1 1 d . . . . .
H28D H 0.266710 0.061762 0.397175 0.100 Uiso 1 1 calc GR . . . .
H28E H 0.312409 0.189447 0.415492 0.100 Uiso 1 1 calc GR . . . .
H28F H 0.265523 0.204892 0.361744 0.100 Uiso 1 1 calc GR . . . .
C29A C 0.2337(3) 0.1609(9) 0.4795(3) 0.099(3) Uani 1 1 d . . . . .
H29D H 0.206868 0.207253 0.498735 0.148 Uiso 1 1 calc GR . . . .
H29E H 0.273057 0.166502 0.500695 0.148 Uiso 1 1 calc GR . . . .
H29F H 0.222925 0.058628 0.472847 0.148 Uiso 1 1 calc GR . . . .
C30A C 0.2432(2) 0.3994(6) 0.4340(3) 0.0721(18) Uani 1 1 d . . . . .
H30D H 0.244132 0.442186 0.399534 0.108 Uiso 1 1 calc GR . . . .
H30E H 0.280497 0.414688 0.457904 0.108 Uiso 1 1 calc GR . . . .
H30F H 0.212619 0.445925 0.448679 0.108 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
Cl1 C14 1.740(4) . ?
O1 C24 1.230(5) . ?
O2 C26 1.221(5) . ?
O3 C26 1.375(5) . ?
O3 C27 1.465(5) . ?
N1 H1 0.8800 . ?
N1 C1 1.466(5) . ?
N1 C26 1.326(6) . ?
N2 C3 1.435(5) . ?
N2 C17 1.483(5) . ?
N2 C24 1.370(5) . ?
C1 H1A 1.0000 . ?
C1 C2 1.502(6) . ?
C1 C4 1.539(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.332(5) . ?
C3 C11 1.482(6) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.515(6) . ?
C5 C6 1.387(6) . ?
C5 C10 1.385(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.406(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.348(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.388(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.383(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(6) . ?
C11 C16 1.396(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.377(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(6) . ?
C14 C15 1.372(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(6) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.494(7) . ?
C18 C19 1.384(6) . ?
C18 C23 1.409(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.356(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.512(6) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.514(8) . ?
C27 C29 1.530(6) . ?
C27 C30 1.535(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
Cl1A C14A 1.740(5) . ?
O1A C24A 1.219(5) . ?
O2A C26A 1.209(5) . ?
O3A C26A 1.351(5) . ?
O3A C27A 1.467(5) . ?
N1A C3A 1.442(5) . ?
N1A C17A 1.460(5) . ?
N1A C24A 1.372(5) . ?
N2A H2A 0.8800 . ?
N2A C1A 1.467(5) . ?
N2A C26A 1.341(5) . ?
C1A H1AA 1.0000 . ?
C1A C2A 1.492(6) . ?
C1A C4A 1.540(6) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.341(5) . ?
C3A C11A 1.496(6) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C5A 1.519(6) . ?
C5A C6A 1.393(6) . ?
C5A C10A 1.357(6) . ?
C6A H6A 0.9500 . ?
C6A C7A 1.402(7) . ?
C7A H7A 0.9500 . ?
C7A C8A 1.348(8) . ?
C8A H8A 0.9500 . ?
C8A C9A 1.373(8) . ?
C9A H9A 0.9500 . ?
C9A C10A 1.397(6) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.389(6) . ?
C11A C16A 1.379(6) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.392(6) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.356(6) . ?
C14A C15A 1.388(6) . ?
C15A H15A 0.9500 . ?
C15A C16A 1.388(6) . ?
C16A H16A 0.9500 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.499(6) . ?
C18A C19A 1.388(6) . ?
C18A C23A 1.405(6) . ?
C19A H19A 0.9500 . ?
C19A C20A 1.383(7) . ?
C20A H20A 0.9500 . ?
C20A C21A 1.369(7) . ?
C21A H21A 0.9500 . ?
C21A C22A 1.383(7) . ?
C22A H22A 0.9500 . ?
C22A C23A 1.364(7) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.492(7) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C27A C28A 1.512(6) . ?
C27A C29A 1.510(8) . ?
C27A C30A 1.508(7) . ?
C28A H28D 0.9800 . ?
C28A H28E 0.9800 . ?
C28A H28F 0.9800 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30A H30D 0.9800 . ?
C30A H30E 0.9800 . ?
C30A H30F 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
C26 O3 C27 121.4(4) . . ?
C1 N1 H1 119.9 . . ?
C26 N1 H1 119.9 . . ?
C26 N1 C1 120.1(3) . . ?
C3 N2 C17 117.8(3) . . ?
C24 N2 C3 122.9(3) . . ?
C24 N2 C17 118.9(4) . . ?
N1 C1 H1A 109.0 . . ?
N1 C1 C2 106.8(3) . . ?
N1 C1 C4 109.5(3) . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 C4 113.5(4) . . ?
C4 C1 H1A 109.0 . . ?
C1 C2 H2 115.3 . . ?
C3 C2 C1 129.4(4) . . ?
C3 C2 H2 115.3 . . ?
N2 C3 C11 115.4(3) . . ?
C2 C3 N2 118.6(4) . . ?
C2 C3 C11 125.9(4) . . ?
C1 C4 H4A 109.2 . . ?
C1 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C1 112.2(3) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C6 C5 C4 121.1(4) . . ?
C10 C5 C4 120.4(4) . . ?
C10 C5 C6 118.4(4) . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(5) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.1(5) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 120.1 . . ?
C7 C8 C9 119.8(5) . . ?
C9 C8 H8 120.1 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.5(5) . . ?
C10 C9 H9 120.2 . . ?
C5 C10 H10 119.3 . . ?
C9 C10 C5 121.4(4) . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C3 121.8(3) . . ?
C12 C11 C16 117.8(4) . . ?
C16 C11 C3 120.4(4) . . ?
C11 C12 H12 119.1 . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.1 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.9(4) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 Cl1 119.4(4) . . ?
C15 C14 Cl1 119.6(4) . . ?
C15 C14 C13 120.9(4) . . ?
C14 C15 H15 120.2 . . ?
C14 C15 C16 119.5(4) . . ?
C16 C15 H15 120.2 . . ?
C11 C16 H16 119.5 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
N2 C17 H17A 108.9 . . ?
N2 C17 H17B 108.9 . . ?
N2 C17 C18 113.2(3) . . ?
H17A C17 H17B 107.7 . . ?
C18 C17 H17A 108.9 . . ?
C18 C17 H17B 108.9 . . ?
C19 C18 C17 120.8(4) . . ?
C19 C18 C23 118.2(5) . . ?
C23 C18 C17 121.0(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(5) . . ?
C20 C19 H19 119.7 . . ?
C19 C20 H20 119.9 . . ?
C19 C20 C21 120.3(5) . . ?
C21 C20 H20 119.9 . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(5) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(5) . . ?
C23 C22 H22 119.7 . . ?
C18 C23 H23 119.8 . . ?
C22 C23 C18 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
O1 C24 N2 120.3(4) . . ?
O1 C24 C25 121.8(4) . . ?
N2 C24 C25 117.9(4) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 O3 123.4(4) . . ?
O2 C26 N1 126.7(4) . . ?
N1 C26 O3 109.9(4) . . ?
O3 C27 C28 110.2(4) . . ?
O3 C27 C29 101.7(4) . . ?
O3 C27 C30 109.8(4) . . ?
C28 C27 C29 110.7(4) . . ?
C28 C27 C30 113.5(5) . . ?
C29 C27 C30 110.4(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26A O3A C27A 120.6(3) . . ?
C3A N1A C17A 116.4(3) . . ?
C24A N1A C3A 123.3(3) . . ?
C24A N1A C17A 120.1(4) . . ?
C1A N2A H2A 119.5 . . ?
C26A N2A H2A 119.5 . . ?
C26A N2A C1A 120.9(4) . . ?
N2A C1A H1AA 108.2 . . ?
N2A C1A C2A 106.1(3) . . ?
N2A C1A C4A 110.0(3) . . ?
C2A C1A H1AA 108.2 . . ?
C2A C1A C4A 116.0(3) . . ?
C4A C1A H1AA 108.2 . . ?
C1A C2A H2AA 116.5 . . ?
C3A C2A C1A 127.1(4) . . ?
C3A C2A H2AA 116.5 . . ?
N1A C3A C11A 115.6(3) . . ?
C2A C3A N1A 120.2(4) . . ?
C2A C3A C11A 124.2(4) . . ?
C1A C4A H4AA 109.1 . . ?
C1A C4A H4AB 109.1 . . ?
H4AA C4A H4AB 107.9 . . ?
C5A C4A C1A 112.3(3) . . ?
C5A C4A H4AA 109.1 . . ?
C5A C4A H4AB 109.1 . . ?
C6A C5A C4A 118.2(4) . . ?
C10A C5A C4A 122.7(4) . . ?
C10A C5A C6A 119.0(4) . . ?
C5A C6A H6A 120.5 . . ?
C5A C6A C7A 118.9(5) . . ?
C7A C6A H6A 120.5 . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A C6A 121.3(5) . . ?
C8A C7A H7A 119.4 . . ?
C7A C8A H8A 120.0 . . ?
C7A C8A C9A 120.1(5) . . ?
C9A C8A H8A 120.0 . . ?
C8A C9A H9A 120.4 . . ?
C8A C9A C10A 119.2(5) . . ?
C10A C9A H9A 120.4 . . ?
C5A C10A C9A 121.5(5) . . ?
C5A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
C12A C11A C3A 120.4(4) . . ?
C16A C11A C3A 120.5(4) . . ?
C16A C11A C12A 119.1(4) . . ?
C11A C12A H12A 119.5 . . ?
C11A C12A C13A 121.0(4) . . ?
C13A C12A H12A 119.5 . . ?
C12A C13A H13A 120.8 . . ?
C14A C13A C12A 118.4(4) . . ?
C14A C13A H13A 120.8 . . ?
C13A C14A Cl1A 119.1(3) . . ?
C13A C14A C15A 122.3(4) . . ?
C15A C14A Cl1A 118.6(4) . . ?
C14A C15A H15A 120.7 . . ?
C14A C15A C16A 118.6(4) . . ?
C16A C15A H15A 120.7 . . ?
C11A C16A C15A 120.5(4) . . ?
C11A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
N1A C17A H17C 109.4 . . ?
N1A C17A H17D 109.4 . . ?
N1A C17A C18A 111.3(3) . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A H17C 109.4 . . ?
C18A C17A H17D 109.4 . . ?
C19A C18A C17A 121.7(4) . . ?
C19A C18A C23A 117.7(4) . . ?
C23A C18A C17A 120.6(4) . . ?
C18A C19A H19A 119.6 . . ?
C20A C19A C18A 120.9(5) . . ?
C20A C19A H19A 119.6 . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A C19A 120.6(5) . . ?
C21A C20A H20A 119.7 . . ?
C20A C21A H21A 120.4 . . ?
C20A C21A C22A 119.3(5) . . ?
C22A C21A H21A 120.4 . . ?
C21A C22A H22A 119.6 . . ?
C23A C22A C21A 120.8(5) . . ?
C23A C22A H22A 119.6 . . ?
C18A C23A H23A 119.6 . . ?
C22A C23A C18A 120.8(4) . . ?
C22A C23A H23A 119.6 . . ?
O1A C24A N1A 120.5(4) . . ?
O1A C24A C25A 120.8(4) . . ?
N1A C24A C25A 118.7(4) . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
O2A C26A O3A 125.4(4) . . ?
O2A C26A N2A 125.0(4) . . ?
N2A C26A O3A 109.6(4) . . ?
O3A C27A C28A 102.5(4) . . ?
O3A C27A C29A 111.8(4) . . ?
O3A C27A C30A 108.5(4) . . ?
C29A C27A C28A 109.7(5) . . ?
C30A C27A C28A 110.7(4) . . ?
C30A C27A C29A 113.2(5) . . ?
C27A C28A H28D 109.5 . . ?
C27A C28A H28E 109.5 . . ?
C27A C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27A C29A H29D 109.5 . . ?
C27A C29A H29E 109.5 . . ?
C27A C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C27A C30A H30D 109.5 . . ?
C27A C30A H30E 109.5 . . ?
C27A C30A H30F 109.5 . . ?
H30D C30A H30E 109.5 . . ?
H30D C30A H30F 109.5 . . ?
H30E C30A H30F 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
