# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_11_a
_database_code_depnum_ccdc_archive 'CCDC 2275985'
loop_
_audit_author_name
_audit_author_address
'Liang Bai'
;Zhejiang University of Technology
China
;
_audit_update_record             
;
2023-06-26 deposited with the CCDC.	2023-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H23 Cl F3 N3 O4'
_chemical_formula_weight         581.96

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'
Br Br -0.2901 2.4595 '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'
F F 0.0171 0.0103 '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'

_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'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.5219(5)
_cell_length_b                   11.5329(6)
_cell_length_c                   24.5713(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2698.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    9889
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.24

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    0.205
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25178
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.951
_diffrn_reflns_theta_max         27.502
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             6159
_reflns_number_gt                5601
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.772
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.995

_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.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0370P)²+0.4371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2238 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(3)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         6159
_refine_ls_number_parameters     383
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0863
_refine_ls_wR_factor_gt          0.0824
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5902(2) 0.2232(2) 0.71768(10) 0.0389(5) Uani 1 1 d . . . . .
H1 H 0.577884 0.149212 0.701357 0.047 Uiso 1 1 calc R U . . .
C2 C 0.7025(2) 0.2437(3) 0.75160(10) 0.0458(6) Uani 1 1 d . . . . .
H2 H 0.767611 0.183311 0.758960 0.055 Uiso 1 1 calc R U . . .
C3 C 0.7211(3) 0.3514(3) 0.77498(10) 0.0482(7) Uani 1 1 d . . . . .
H3 H 0.798794 0.365187 0.798344 0.058 Uiso 1 1 calc R U . . .
C4 C 0.6263(3) 0.4388(3) 0.76427(10) 0.0485(6) Uani 1 1 d . . . . .
H4 H 0.639594 0.513036 0.780169 0.058 Uiso 1 1 calc R U . . .
C5 C 0.5119(3) 0.4196(2) 0.73059(10) 0.0410(5) Uani 1 1 d . . . . .
H5 H 0.446286 0.479777 0.723501 0.049 Uiso 1 1 calc R U . . .
C6 C 0.4953(2) 0.3116(2) 0.70760(8) 0.0326(4) Uani 1 1 d . . . . .
C7 C 0.2743(2) 0.35804(19) 0.65498(8) 0.0292(4) Uani 1 1 d . . . . .
C8 C 0.1841(2) 0.29634(19) 0.62438(8) 0.0299(4) Uani 1 1 d . . . . .
C9 C 0.2368(2) 0.1823(2) 0.62488(9) 0.0342(5) Uani 1 1 d . . . . .
C10 C 0.1840(3) 0.0752(2) 0.59802(12) 0.0485(6) Uani 1 1 d . . . . .
H10A H 0.201392 0.079909 0.558771 0.073 Uiso 1 1 calc R U . . .
H10B H 0.082963 0.067469 0.604614 0.073 Uiso 1 1 calc R U . . .
H10C H 0.233040 0.007609 0.612992 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0639(2) 0.37433(19) 0.60974(8) 0.0294(4) Uani 1 1 d . . . . .
C12 C -0.0606(2) 0.3435(2) 0.64650(9) 0.0356(5) Uani 1 1 d . . . . .
C13 C 0.0120(2) 0.37254(19) 0.55076(9) 0.0317(4) Uani 1 1 d . . . . .
C14 C -0.0002(3) 0.2577(3) 0.47088(11) 0.0576(8) Uani 0.286(14) 1 d . . P A 1
H14A H -0.100740 0.236791 0.467903 0.069 Uiso 0.286(14) 1 calc R U P A 1
H14B H 0.014212 0.332187 0.451662 0.069 Uiso 0.286(14) 1 calc R U P A 1
C14' C -0.0002(3) 0.2577(3) 0.47088(11) 0.0576(8) Uani 0.714(14) 1 d . . P A 2
H14C H -0.054737 0.185484 0.465576 0.069 Uiso 0.714(14) 1 calc R U P A 2
H14D H -0.058304 0.323992 0.458734 0.069 Uiso 0.714(14) 1 calc R U P A 2
C15 C 0.1331(2) 0.49638(18) 0.62355(8) 0.0295(4) Uani 1 1 d . . . . .
C16 C 0.0476(2) 0.59891(19) 0.64119(9) 0.0322(5) Uani 1 1 d . . . . .
C17 C -0.0374(2) 0.6173(2) 0.68575(10) 0.0420(6) Uani 1 1 d . . . . .
H17 H -0.052423 0.557393 0.711622 0.050 Uiso 1 1 calc R U . . .
C18 C -0.1010(3) 0.7256(2) 0.69229(12) 0.0507(7) Uani 1 1 d . . . . .
H18 H -0.159377 0.740065 0.722907 0.061 Uiso 1 1 calc R U . . .
C19 C -0.0790(3) 0.8108(2) 0.65438(13) 0.0480(7) Uani 1 1 d . . . . .
C20 C 0.0068(3) 0.7953(2) 0.60933(12) 0.0433(6) Uani 1 1 d . . . . .
H20 H 0.020353 0.855123 0.583263 0.052 Uiso 1 1 calc R U . . .
C21 C 0.0715(2) 0.6886(2) 0.60426(9) 0.0334(5) Uani 1 1 d . . . . .
C22 C 0.2102(2) 0.54322(19) 0.57193(9) 0.0312(4) Uani 1 1 d . . . . .
C23 C 0.2383(3) 0.7325(2) 0.52561(10) 0.0396(5) Uani 1 1 d . . . . .
H23A H 0.332409 0.700914 0.517073 0.047 Uiso 1 1 calc R U . . .
H23B H 0.251825 0.808976 0.543135 0.047 Uiso 1 1 calc R U . . .
C24 C 0.1590(2) 0.7499(2) 0.47288(9) 0.0366(5) Uani 1 1 d . . . . .
C25 C 0.0934(3) 0.6588(2) 0.44667(10) 0.0439(6) Uani 1 1 d . . . . .
H25 H 0.092141 0.584103 0.462932 0.053 Uiso 1 1 calc R U . . .
C26 C 0.0293(3) 0.6763(3) 0.39668(11) 0.0540(7) Uani 1 1 d . . . . .
H26 H -0.015589 0.613376 0.378804 0.065 Uiso 1 1 calc R U . . .
C27 C 0.0302(3) 0.7834(3) 0.37295(11) 0.0639(9) Uani 1 1 d . . . . .
H27 H -0.013984 0.794861 0.338702 0.077 Uiso 1 1 calc R U . . .
C28 C 0.0950(4) 0.8742(3) 0.39873(13) 0.0671(9) Uani 1 1 d . . . . .
H28 H 0.095766 0.948650 0.382196 0.081 Uiso 1 1 calc R U . . .
C29 C 0.1594(3) 0.8583(3) 0.44857(12) 0.0527(7) Uani 1 1 d . . . . .
H29 H 0.203907 0.921714 0.466187 0.063 Uiso 1 1 calc R U . . .
C30 C 0.0839(13) 0.1691(11) 0.4456(5) 0.049(3) Uani 0.286(14) 1 d . U P A 1
H30A H 0.183587 0.185848 0.451641 0.074 Uiso 0.286(14) 1 calc R U P A 1
H30B H 0.064682 0.167481 0.406426 0.074 Uiso 0.286(14) 1 calc R U P A 1
H30C H 0.060699 0.093556 0.461522 0.074 Uiso 0.286(14) 1 calc R U P A 1
C30' C 0.1241(7) 0.2532(12) 0.4410(2) 0.103(4) Uani 0.714(14) 1 d . . P A 2
H30D H 0.171291 0.328604 0.442692 0.155 Uiso 0.714(14) 1 calc R U P A 2
H30E H 0.102700 0.234290 0.402996 0.155 Uiso 0.714(14) 1 calc R U P A 2
H30F H 0.185801 0.193415 0.456258 0.155 Uiso 0.714(14) 1 calc R U P A 2
Cl1 Cl -0.15638(9) 0.94576(7) 0.66418(5) 0.0774(3) Uani 1 1 d . . . . .
F1 F -0.17322(14) 0.40997(13) 0.63866(6) 0.0432(3) Uani 1 1 d . . . . .
F2 F -0.10004(16) 0.23389(13) 0.63809(7) 0.0494(4) Uani 1 1 d . . . . .
F3 F -0.02425(15) 0.35324(14) 0.69899(5) 0.0467(4) Uani 1 1 d . . . . .
N1 N 0.37767(19) 0.28909(16) 0.67347(7) 0.0323(4) Uani 1 1 d . . . . .
N2 N 0.3544(2) 0.17766(16) 0.65404(8) 0.0363(4) Uani 1 1 d . . . . .
N3 N 0.1696(2) 0.65514(16) 0.56437(8) 0.0332(4) Uani 1 1 d . . . . .
O1 O 0.24655(15) 0.47210(13) 0.66317(6) 0.0310(3) Uani 1 1 d . . . . .
O2 O -0.04600(18) 0.45292(15) 0.52996(7) 0.0423(4) Uani 1 1 d . . . . .
O3 O 0.0375(2) 0.27126(16) 0.52849(7) 0.0494(5) Uani 1 1 d . . . . .
O4 O 0.29354(18) 0.48983(14) 0.54468(7) 0.0400(4) Uani 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
C1 C2 1.376(3) . ?
C1 C6 1.384(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.378(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.423(3) . ?
C7 N1 1.344(3) . ?
C7 C8 1.345(3) . ?
C7 O1 1.357(3) . ?
C8 C9 1.407(3) . ?
C8 C11 1.499(3) . ?
C9 N2 1.331(3) . ?
C9 C10 1.488(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.531(3) . ?
C11 C12 1.533(3) . ?
C11 C15 1.591(3) . ?
C12 F1 1.332(3) . ?
C12 F2 1.335(3) . ?
C12 F3 1.340(3) . ?
C13 O2 1.194(3) . ?
C13 O3 1.312(3) . ?
C14 C30 1.439(11) . ?
C14 O3 1.469(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14' C30' 1.394(7) . ?
C14' O3 1.469(3) . ?
C14' H14C 0.9900 . ?
C14' H14D 0.9900 . ?
C15 O1 1.481(2) . ?
C15 C16 1.500(3) . ?
C15 C22 1.562(3) . ?
C16 C17 1.378(3) . ?
C16 C21 1.395(3) . ?
C17 C18 1.397(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.387(4) . ?
C19 Cl1 1.739(3) . ?
C20 C21 1.383(3) . ?
C20 H20 0.9500 . ?
C21 N3 1.408(3) . ?
C22 O4 1.207(3) . ?
C22 N3 1.360(3) . ?
C23 N3 1.460(3) . ?
C23 C24 1.513(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.381(3) . ?
C24 C29 1.385(4) . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.365(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.371(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.381(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30' H30D 0.9800 . ?
C30' H30E 0.9800 . ?
C30' H30F 0.9800 . ?
N1 N2 1.389(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 119.3(2) . . ?
C2 C1 H1 120.4 . . ?
C6 C1 H1 120.4 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C4 119.6(2) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C3 C4 C5 120.8(3) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.6(2) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C5 C6 C1 121.2(2) . . ?
C5 C6 N1 119.8(2) . . ?
C1 C6 N1 119.0(2) . . ?
N1 C7 C8 110.1(2) . . ?
N1 C7 O1 131.75(19) . . ?
C8 C7 O1 118.12(19) . . ?
C7 C8 C9 105.16(19) . . ?
C7 C8 C11 107.71(19) . . ?
C9 C8 C11 146.6(2) . . ?
N2 C9 C8 110.0(2) . . ?
N2 C9 C10 119.3(2) . . ?
C8 C9 C10 130.7(2) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 C13 117.73(18) . . ?
C8 C11 C12 108.05(17) . . ?
C13 C11 C12 107.76(17) . . ?
C8 C11 C15 99.42(16) . . ?
C13 C11 C15 110.34(17) . . ?
C12 C11 C15 113.58(17) . . ?
F1 C12 F2 107.24(18) . . ?
F1 C12 F3 107.39(19) . . ?
F2 C12 F3 107.5(2) . . ?
F1 C12 C11 113.83(19) . . ?
F2 C12 C11 110.25(19) . . ?
F3 C12 C11 110.35(18) . . ?
O2 C13 O3 126.7(2) . . ?
O2 C13 C11 122.9(2) . . ?
O3 C13 C11 110.31(18) . . ?
C30 C14 O3 110.8(5) . . ?
C30 C14 H14A 109.5 . . ?
O3 C14 H14A 109.5 . . ?
C30 C14 H14B 109.5 . . ?
O3 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C30' C14' O3 107.7(3) . . ?
C30' C14' H14C 110.2 . . ?
O3 C14' H14C 110.2 . . ?
C30' C14' H14D 110.2 . . ?
O3 C14' H14D 110.2 . . ?
H14C C14' H14D 108.5 . . ?
O1 C15 C16 110.81(16) . . ?
O1 C15 C22 104.84(16) . . ?
C16 C15 C22 102.55(18) . . ?
O1 C15 C11 105.96(16) . . ?
C16 C15 C11 122.31(17) . . ?
C22 C15 C11 109.12(16) . . ?
C17 C16 C21 119.9(2) . . ?
C17 C16 C15 132.1(2) . . ?
C21 C16 C15 107.92(18) . . ?
C16 C17 C18 118.9(3) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 119.8(2) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 122.7(2) . . ?
C18 C19 Cl1 118.9(2) . . ?
C20 C19 Cl1 118.4(2) . . ?
C21 C20 C19 116.7(3) . . ?
C21 C20 H20 121.7 . . ?
C19 C20 H20 121.7 . . ?
C20 C21 C16 121.9(2) . . ?
C20 C21 N3 127.0(2) . . ?
C16 C21 N3 111.01(19) . . ?
O4 C22 N3 126.5(2) . . ?
O4 C22 C15 125.7(2) . . ?
N3 C22 C15 107.78(18) . . ?
N3 C23 C24 114.59(19) . . ?
N3 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
N3 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C25 C24 C29 119.1(2) . . ?
C25 C24 C23 121.6(2) . . ?
C29 C24 C23 119.2(2) . . ?
C24 C25 C26 120.1(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 119.8(3) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C27 C28 C29 120.5(3) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 H28 119.7 . . ?
C28 C29 C24 120.1(3) . . ?
C28 C29 H29 120.0 . . ?
C24 C29 H29 120.0 . . ?
C14 C30 H30A 109.5 . . ?
C14 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C14 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C14' C30' H30D 109.5 . . ?
C14' C30' H30E 109.5 . . ?
H30D C30' H30E 109.5 . . ?
C14' C30' H30F 109.5 . . ?
H30D C30' H30F 109.5 . . ?
H30E C30' H30F 109.5 . . ?
C7 N1 N2 108.32(17) . . ?
C7 N1 C6 131.90(19) . . ?
N2 N1 C6 119.78(18) . . ?
C9 N2 N1 106.37(18) . . ?
C22 N3 C21 110.70(19) . . ?
C22 N3 C23 122.8(2) . . ?
C21 N3 C23 125.75(19) . . ?
C7 O1 C15 103.18(15) . . ?
C13 O3 C14' 116.9(2) . . ?
C13 O3 C14 116.9(2) . . ?

_refine_diff_density_max         0.196
_refine_diff_density_min         -0.239
_refine_diff_density_rms         0.036

