# Electronic Supplementary Material (ESI) for Materials Advances.
# 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 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_a_a
_database_code_depnum_ccdc_archive 'CCDC 2022595'
loop_
_audit_author_name
_audit_author_address
TBCzAIAd
;NanJing University of Posts and Communications
China
;
_audit_update_record             
;
2020-08-11 deposited with the CCDC.	2021-04-14 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         'C38 H42 N2 O2'
_chemical_formula_sum            'C38 H42 N2 O2'
_chemical_formula_weight         558.73

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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, y+1/2, -z'

_cell_length_a                   11.3949(3)
_cell_length_b                   6.3682(2)
_cell_length_c                   20.8231(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.252(2)
_cell_angle_gamma                90
_cell_volume                     1498.94(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9447
_cell_measurement_theta_min      3.91
_cell_measurement_theta_max      68.25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_F_000             600
_exptl_transmission_factor_min   0.5977
_exptl_transmission_factor_max   0.7531
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    0.587
_shelx_estimated_absorpt_T_min   0.902
_shelx_estimated_absorpt_T_max   0.922
_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      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16359
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.910
_diffrn_reflns_theta_max         68.258
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.985
_reflns_number_total             5405
_reflns_number_gt                4887
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.792
_reflns_Friedel_fraction_max     0.963
_reflns_Friedel_fraction_full    0.968

_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)+(0.0539P)²+0.2380P] 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 1943 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.15(15)
_chemical_absolute_configuration AD
_refine_ls_number_reflns         5405
_refine_ls_number_parameters     385
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1006
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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
O1 O 0.19899(18) 1.0610(3) 0.45654(9) 0.0386(5) Uani 1 1 d . . . . .
C1 C 0.4559(2) 0.6570(5) 0.25347(13) 0.0301(6) Uani 1 1 d . . . . .
N1 N 0.3955(2) 0.5287(4) 0.29285(11) 0.0324(5) Uani 1 1 d . . . . .
N2 N 0.24344(18) 0.8218(4) 0.54231(10) 0.0285(5) Uani 1 1 d . . . . .
O2 O 0.32646(17) 0.5287(3) 0.59848(9) 0.0348(5) Uani 1 1 d . . . . .
C2 C 0.5247(2) 0.8333(5) 0.26946(13) 0.0331(6) Uani 1 1 d . . . . .
H2 H 0.533454 0.889454 0.312067 0.040 Uiso 1 1 calc R U . . .
C5 C 0.4994(2) 0.6695(5) 0.14298(13) 0.0332(6) Uani 1 1 d . . . . .
H5 H 0.490886 0.612983 0.100427 0.040 Uiso 1 1 calc R U . . .
C4 C 0.5702(2) 0.8453(5) 0.15725(12) 0.0319(6) Uani 1 1 d . . . . .
C3 C 0.5804(2) 0.9246(5) 0.22107(13) 0.0339(6) Uani 1 1 d . . . . .
H3 H 0.627559 1.045991 0.231245 0.041 Uiso 1 1 calc R U . . .
C6 C 0.4406(2) 0.5751(5) 0.19014(13) 0.0305(6) Uani 1 1 d . . . . .
C7 C 0.3619(2) 0.3950(5) 0.19042(12) 0.0301(6) Uani 1 1 d . . . . .
C8 C 0.3062(2) 0.2635(5) 0.14263(14) 0.0342(6) Uani 1 1 d . . . . .
H8 H 0.322211 0.278773 0.099192 0.041 Uiso 1 1 calc R U . . .
C9 C 0.2269(2) 0.1089(5) 0.15786(14) 0.0335(6) Uani 1 1 d . . . . .
C10 C 0.2075(2) 0.0888(5) 0.22248(14) 0.0352(6) Uani 1 1 d . . . . .
H10 H 0.155037 -0.017711 0.233306 0.042 Uiso 1 1 calc R U . . .
C11 C 0.2611(2) 0.2166(5) 0.27164(14) 0.0339(6) Uani 1 1 d . . . . .
H11 H 0.246014 0.199231 0.315167 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3377(2) 0.3713(5) 0.25469(12) 0.0308(6) Uani 1 1 d . . . . .
C13 C 0.6422(3) 0.9445(5) 0.10744(13) 0.0357(7) Uani 1 1 d . . . . .
C14 C 0.6387(5) 1.1827(7) 0.1117(2) 0.0720(13) Uani 1 1 d . . . . .
H14A H 0.675131 1.243554 0.075736 0.108 Uiso 1 1 calc R U . . .
H14B H 0.682269 1.228578 0.152848 0.108 Uiso 1 1 calc R U . . .
H14C H 0.556291 1.229652 0.109080 0.108 Uiso 1 1 calc R U . . .
C16 C 0.7676(3) 0.8659(9) 0.1212(2) 0.0753(14) Uani 1 1 d . . . . .
H16A H 0.768493 0.712760 0.116594 0.113 Uiso 1 1 calc R U . . .
H16B H 0.800234 0.904439 0.165405 0.113 Uiso 1 1 calc R U . . .
H16C H 0.815621 0.929354 0.090450 0.113 Uiso 1 1 calc R U . . .
C17 C 0.1545(2) -0.0179(5) 0.10361(15) 0.0389(7) Uani 1 1 d . . . . .
C18 C 0.0582(3) 0.1267(7) 0.07024(19) 0.0568(10) Uani 1 1 d . . . . .
H18A H 0.095043 0.247507 0.051602 0.085 Uiso 1 1 calc R U . . .
H18B H 0.007788 0.175855 0.101990 0.085 Uiso 1 1 calc R U . . .
H18C H 0.009971 0.049299 0.035755 0.085 Uiso 1 1 calc R U . . .
C19 C 0.2314(3) -0.0963(7) 0.05347(18) 0.0585(10) Uani 1 1 d . . . . .
H19A H 0.182164 -0.173617 0.019392 0.088 Uiso 1 1 calc R U . . .
H19B H 0.293199 -0.189230 0.074504 0.088 Uiso 1 1 calc R U . . .
H19C H 0.268120 0.023863 0.034376 0.088 Uiso 1 1 calc R U . . .
C20 C 0.0963(3) -0.2114(6) 0.12981(18) 0.0528(9) Uani 1 1 d . . . . .
H20A H 0.054236 -0.290835 0.093684 0.079 Uiso 1 1 calc R U . . .
H20B H 0.040171 -0.166658 0.159090 0.079 Uiso 1 1 calc R U . . .
H20C H 0.157264 -0.300567 0.153429 0.079 Uiso 1 1 calc R U . . .
C21 C 0.3848(2) 0.5570(5) 0.35933(12) 0.0300(6) Uani 1 1 d . . . . .
C22 C 0.3300(2) 0.7377(5) 0.37970(13) 0.0312(6) Uani 1 1 d . . . . .
H22 H 0.307092 0.850032 0.350800 0.037 Uiso 1 1 calc R U . . .
C23 C 0.3110(2) 0.7446(4) 0.44386(12) 0.0284(6) Uani 1 1 d . . . . .
C24 C 0.3466(2) 0.5828(5) 0.48617(12) 0.0289(6) Uani 1 1 d . . . . .
C25 C 0.4030(2) 0.4077(5) 0.46714(13) 0.0318(6) Uani 1 1 d . . . . .
H25 H 0.428081 0.298494 0.496825 0.038 Uiso 1 1 calc R U . . .
C26 C 0.4221(2) 0.3965(5) 0.40252(13) 0.0338(6) Uani 1 1 d . . . . .
H26 H 0.461153 0.277547 0.387656 0.041 Uiso 1 1 calc R U . . .
C27 C 0.2438(2) 0.9009(5) 0.47896(12) 0.0292(6) Uani 1 1 d . . . . .
C28 C 0.3077(2) 0.6327(4) 0.54972(13) 0.0280(6) Uani 1 1 d . . . . .
C29 C 0.1759(2) 0.9010(5) 0.59540(12) 0.0284(6) Uani 1 1 d . . . . .
C30 C 0.1060(2) 1.1026(5) 0.57620(13) 0.0316(6) Uani 1 1 d . . . . .
H30A H 0.049814 1.077387 0.536677 0.038 Uiso 1 1 calc R U . . .
H30B H 0.160888 1.215976 0.566911 0.038 Uiso 1 1 calc R U . . .
C31 C 0.0380(3) 1.1685(5) 0.63236(14) 0.0354(6) Uani 1 1 d . . . . .
H31 H -0.007718 1.299565 0.620045 0.042 Uiso 1 1 calc R U . . .
C32 C 0.1252(3) 1.2107(5) 0.69324(14) 0.0371(7) Uani 1 1 d . . . . .
H32A H 0.179743 1.325596 0.684774 0.045 Uiso 1 1 calc R U . . .
H32B H 0.081483 1.254591 0.729157 0.045 Uiso 1 1 calc R U . . .
C33 C 0.1956(3) 1.0120(5) 0.71216(13) 0.0352(6) Uani 1 1 d . . . . .
H33 H 0.252736 1.039503 0.751802 0.042 Uiso 1 1 calc R U . . .
C34 C 0.1113(3) 0.8357(5) 0.72574(14) 0.0382(7) Uani 1 1 d . . . . .
H34A H 0.068589 0.875559 0.762472 0.046 Uiso 1 1 calc R U . . .
H34B H 0.156915 0.706215 0.737771 0.046 Uiso 1 1 calc R U . . .
C35 C 0.0220(3) 0.7942(5) 0.66544(14) 0.0367(7) Uani 1 1 d . . . . .
H35 H -0.033558 0.679798 0.674788 0.044 Uiso 1 1 calc R U . . .
C36 C 0.0881(2) 0.7289(5) 0.60929(14) 0.0313(6) Uani 1 1 d . . . . .
H36A H 0.030868 0.704217 0.570166 0.038 Uiso 1 1 calc R U . . .
H36B H 0.131351 0.596192 0.620245 0.038 Uiso 1 1 calc R U . . .
C37 C 0.2640(2) 0.9470(5) 0.65595(13) 0.0316(6) Uani 1 1 d . . . . .
H37A H 0.318198 1.061468 0.646632 0.038 Uiso 1 1 calc R U . . .
H37B H 0.311998 0.820308 0.668218 0.038 Uiso 1 1 calc R U . . .
C38 C -0.0479(2) 0.9948(5) 0.64674(15) 0.0381(7) Uani 1 1 d . . . . .
H38A H -0.091733 1.038712 0.682618 0.046 Uiso 1 1 calc R U . . .
H38B H -0.105893 0.968727 0.608010 0.046 Uiso 1 1 calc R U . . .
C15 C 0.5925(3) 0.8865(7) 0.03873(15) 0.0577(10) Uani 1 1 d . . . . .
H15A H 0.637849 0.958091 0.008247 0.087 Uiso 1 1 calc R U . . .
H15B H 0.509426 0.929819 0.030549 0.087 Uiso 1 1 calc R U . . .
H15C H 0.598102 0.734287 0.033002 0.087 Uiso 1 1 calc R U . . .


_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 C27 1.207(3) . ?
C1 C2 1.386(4) . ?
C1 N1 1.398(4) . ?
C1 C6 1.408(4) . ?
N1 C12 1.392(4) . ?
N1 C21 1.417(3) . ?
N2 C28 1.408(4) . ?
N2 C27 1.413(3) . ?
N2 C29 1.511(3) . ?
O2 C28 1.208(3) . ?
C2 C3 1.384(4) . ?
C2 H2 0.9500 . ?
C5 C4 1.390(4) . ?
C5 C6 1.393(4) . ?
C5 H5 0.9500 . ?
C4 C3 1.413(4) . ?
C4 C13 1.537(4) . ?
C3 H3 0.9500 . ?
C6 C7 1.457(4) . ?
C7 C8 1.391(4) . ?
C7 C12 1.408(4) . ?
C8 C9 1.399(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C17 1.541(4) . ?
C10 C11 1.388(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9500 . ?
C13 C16 1.507(5) . ?
C13 C15 1.516(4) . ?
C13 C14 1.521(5) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.529(4) . ?
C17 C18 1.531(5) . ?
C17 C20 1.532(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C26 1.392(4) . ?
C21 C22 1.400(4) . ?
C22 C23 1.381(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(4) . ?
C23 C27 1.501(4) . ?
C24 C25 1.370(4) . ?
C24 C28 1.482(4) . ?
C25 C26 1.392(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C29 C36 1.536(4) . ?
C29 C30 1.537(4) . ?
C29 C37 1.537(4) . ?
C30 C31 1.541(4) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C38 1.531(4) . ?
C31 C32 1.533(4) . ?
C31 H31 1.0000 . ?
C32 C33 1.523(4) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.528(4) . ?
C33 C37 1.542(4) . ?
C33 H33 1.0000 . ?
C34 C35 1.536(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.527(4) . ?
C35 C38 1.530(4) . ?
C35 H35 1.0000 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 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
C2 C1 N1 129.6(2) . . ?
C2 C1 C6 121.6(2) . . ?
N1 C1 C6 108.7(2) . . ?
C12 N1 C1 108.6(2) . . ?
C12 N1 C21 123.8(2) . . ?
C1 N1 C21 127.5(2) . . ?
C28 N2 C27 110.2(2) . . ?
C28 N2 C29 120.7(2) . . ?
C27 N2 C29 128.8(2) . . ?
C3 C2 C1 117.6(2) . . ?
C3 C2 H2 121.2 . . ?
C1 C2 H2 121.2 . . ?
C4 C5 C6 121.0(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C4 C3 117.7(2) . . ?
C5 C4 C13 122.1(2) . . ?
C3 C4 C13 120.0(3) . . ?
C2 C3 C4 122.9(3) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C6 C1 119.1(3) . . ?
C5 C6 C7 133.9(3) . . ?
C1 C6 C7 106.9(2) . . ?
C8 C7 C12 119.3(3) . . ?
C8 C7 C6 134.2(2) . . ?
C12 C7 C6 106.4(2) . . ?
C7 C8 C9 120.7(3) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 117.9(3) . . ?
C10 C9 C17 121.5(3) . . ?
C8 C9 C17 120.3(3) . . ?
C11 C10 C9 123.3(3) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 117.4(3) . . ?
C10 C11 H11 121.3 . . ?
C12 C11 H11 121.3 . . ?
C11 C12 N1 129.2(2) . . ?
C11 C12 C7 121.4(3) . . ?
N1 C12 C7 109.3(2) . . ?
C16 C13 C15 109.3(3) . . ?
C16 C13 C14 110.6(4) . . ?
C15 C13 C14 106.7(3) . . ?
C16 C13 C4 108.0(3) . . ?
C15 C13 C4 111.6(2) . . ?
C14 C13 C4 110.5(3) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 109.0(3) . . ?
C19 C17 C20 107.0(3) . . ?
C18 C17 C20 109.1(3) . . ?
C19 C17 C9 111.8(2) . . ?
C18 C17 C9 107.7(3) . . ?
C20 C17 C9 112.1(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C26 C21 C22 121.3(2) . . ?
C26 C21 N1 118.8(3) . . ?
C22 C21 N1 119.8(3) . . ?
C23 C22 C21 116.7(3) . . ?
C23 C22 H22 121.6 . . ?
C21 C22 H22 121.6 . . ?
C22 C23 C24 121.5(3) . . ?
C22 C23 C27 130.1(2) . . ?
C24 C23 C27 108.1(2) . . ?
C25 C24 C23 122.2(2) . . ?
C25 C24 C28 129.6(3) . . ?
C23 C24 C28 108.2(2) . . ?
C24 C25 C26 117.2(3) . . ?
C24 C25 H25 121.4 . . ?
C26 C25 H25 121.4 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O1 C27 N2 127.7(3) . . ?
O1 C27 C23 126.1(2) . . ?
N2 C27 C23 106.3(2) . . ?
O2 C28 N2 126.5(2) . . ?
O2 C28 C24 126.3(3) . . ?
N2 C28 C24 107.2(2) . . ?
N2 C29 C36 107.7(2) . . ?
N2 C29 C30 112.5(2) . . ?
C36 C29 C30 108.4(2) . . ?
N2 C29 C37 108.9(2) . . ?
C36 C29 C37 110.8(2) . . ?
C30 C29 C37 108.5(2) . . ?
C29 C30 C31 108.9(2) . . ?
C29 C30 H30A 109.9 . . ?
C31 C30 H30A 109.9 . . ?
C29 C30 H30B 109.9 . . ?
C31 C30 H30B 109.9 . . ?
H30A C30 H30B 108.3 . . ?
C38 C31 C32 109.2(2) . . ?
C38 C31 C30 110.3(2) . . ?
C32 C31 C30 109.8(2) . . ?
C38 C31 H31 109.2 . . ?
C32 C31 H31 109.2 . . ?
C30 C31 H31 109.2 . . ?
C33 C32 C31 109.5(2) . . ?
C33 C32 H32A 109.8 . . ?
C31 C32 H32A 109.8 . . ?
C33 C32 H32B 109.8 . . ?
C31 C32 H32B 109.8 . . ?
H32A C32 H32B 108.2 . . ?
C32 C33 C34 109.6(2) . . ?
C32 C33 C37 109.1(2) . . ?
C34 C33 C37 109.5(2) . . ?
C32 C33 H33 109.6 . . ?
C34 C33 H33 109.6 . . ?
C37 C33 H33 109.6 . . ?
C33 C34 C35 110.0(2) . . ?
C33 C34 H34A 109.7 . . ?
C35 C34 H34A 109.7 . . ?
C33 C34 H34B 109.7 . . ?
C35 C34 H34B 109.7 . . ?
H34A C34 H34B 108.2 . . ?
C36 C35 C38 108.9(2) . . ?
C36 C35 C34 109.4(2) . . ?
C38 C35 C34 109.5(3) . . ?
C36 C35 H35 109.7 . . ?
C38 C35 H35 109.7 . . ?
C34 C35 H35 109.7 . . ?
C35 C36 C29 110.3(2) . . ?
C35 C36 H36A 109.6 . . ?
C29 C36 H36A 109.6 . . ?
C35 C36 H36B 109.6 . . ?
C29 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
C29 C37 C33 109.5(2) . . ?
C29 C37 H37A 109.8 . . ?
C33 C37 H37A 109.8 . . ?
C29 C37 H37B 109.8 . . ?
C33 C37 H37B 109.8 . . ?
H37A C37 H37B 108.2 . . ?
C35 C38 C31 109.2(2) . . ?
C35 C38 H38A 109.8 . . ?
C31 C38 H38A 109.8 . . ?
C35 C38 H38B 109.8 . . ?
C31 C38 H38B 109.8 . . ?
H38A C38 H38B 108.3 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 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
C2 C1 N1 C12 179.6(3) . . . . ?
C6 C1 N1 C12 -2.6(3) . . . . ?
C2 C1 N1 C21 4.1(5) . . . . ?
C6 C1 N1 C21 -178.0(3) . . . . ?
N1 C1 C2 C3 176.3(3) . . . . ?
C6 C1 C2 C3 -1.2(4) . . . . ?
C6 C5 C4 C3 0.0(4) . . . . ?
C6 C5 C4 C13 176.1(3) . . . . ?
C1 C2 C3 C4 -0.3(4) . . . . ?
C5 C4 C3 C2 1.0(4) . . . . ?
C13 C4 C3 C2 -175.2(3) . . . . ?
C4 C5 C6 C1 -1.4(4) . . . . ?
C4 C5 C6 C7 179.7(3) . . . . ?
C2 C1 C6 C5 2.1(4) . . . . ?
N1 C1 C6 C5 -175.9(2) . . . . ?
C2 C1 C6 C7 -178.8(3) . . . . ?
N1 C1 C6 C7 3.2(3) . . . . ?
C5 C6 C7 C8 -8.0(6) . . . . ?
C1 C6 C7 C8 173.1(3) . . . . ?
C5 C6 C7 C12 176.3(3) . . . . ?
C1 C6 C7 C12 -2.6(3) . . . . ?
C12 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C9 -175.3(3) . . . . ?
C7 C8 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 C17 172.6(3) . . . . ?
C8 C9 C10 C11 1.3(4) . . . . ?
C17 C9 C10 C11 -172.5(3) . . . . ?
C9 C10 C11 C12 -0.1(4) . . . . ?
C10 C11 C12 N1 174.7(3) . . . . ?
C10 C11 C12 C7 -1.2(4) . . . . ?
C1 N1 C12 C11 -175.4(3) . . . . ?
C21 N1 C12 C11 0.3(5) . . . . ?
C1 N1 C12 C7 0.9(3) . . . . ?
C21 N1 C12 C7 176.6(2) . . . . ?
C8 C7 C12 C11 1.2(4) . . . . ?
C6 C7 C12 C11 177.7(3) . . . . ?
C8 C7 C12 N1 -175.4(2) . . . . ?
C6 C7 C12 N1 1.1(3) . . . . ?
C5 C4 C13 C16 -98.5(4) . . . . ?
C3 C4 C13 C16 77.5(4) . . . . ?
C5 C4 C13 C15 21.7(4) . . . . ?
C3 C4 C13 C15 -162.3(3) . . . . ?
C5 C4 C13 C14 140.3(3) . . . . ?
C3 C4 C13 C14 -43.7(4) . . . . ?
C10 C9 C17 C19 -140.2(3) . . . . ?
C8 C9 C17 C19 46.2(4) . . . . ?
C10 C9 C17 C18 100.1(3) . . . . ?
C8 C9 C17 C18 -73.6(3) . . . . ?
C10 C9 C17 C20 -20.0(4) . . . . ?
C8 C9 C17 C20 166.4(3) . . . . ?
C12 N1 C21 C26 61.8(4) . . . . ?
C1 N1 C21 C26 -123.4(3) . . . . ?
C12 N1 C21 C22 -113.8(3) . . . . ?
C1 N1 C21 C22 61.0(4) . . . . ?
C26 C21 C22 C23 -2.4(4) . . . . ?
N1 C21 C22 C23 173.1(2) . . . . ?
C21 C22 C23 C24 1.4(4) . . . . ?
C21 C22 C23 C27 -172.5(3) . . . . ?
C22 C23 C24 C25 0.3(4) . . . . ?
C27 C23 C24 C25 175.4(2) . . . . ?
C22 C23 C24 C28 -177.0(2) . . . . ?
C27 C23 C24 C28 -1.9(3) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C28 C24 C25 C26 175.7(3) . . . . ?
C22 C21 C26 C25 1.9(4) . . . . ?
N1 C21 C26 C25 -173.7(2) . . . . ?
C24 C25 C26 C21 -0.2(4) . . . . ?
C28 N2 C27 O1 -178.8(3) . . . . ?
C29 N2 C27 O1 8.0(4) . . . . ?
C28 N2 C27 C23 1.6(3) . . . . ?
C29 N2 C27 C23 -171.5(2) . . . . ?
C22 C23 C27 O1 -4.9(5) . . . . ?
C24 C23 C27 O1 -179.4(3) . . . . ?
C22 C23 C27 N2 174.7(3) . . . . ?
C24 C23 C27 N2 0.2(3) . . . . ?
C27 N2 C28 O2 178.0(3) . . . . ?
C29 N2 C28 O2 -8.2(4) . . . . ?
C27 N2 C28 C24 -2.8(3) . . . . ?
C29 N2 C28 C24 171.0(2) . . . . ?
C25 C24 C28 O2 5.1(5) . . . . ?
C23 C24 C28 O2 -177.9(3) . . . . ?
C25 C24 C28 N2 -174.1(3) . . . . ?
C23 C24 C28 N2 2.9(3) . . . . ?
C28 N2 C29 C36 -57.1(3) . . . . ?
C27 N2 C29 C36 115.4(3) . . . . ?
C28 N2 C29 C30 -176.6(2) . . . . ?
C27 N2 C29 C30 -4.0(4) . . . . ?
C28 N2 C29 C37 63.0(3) . . . . ?
C27 N2 C29 C37 -124.4(3) . . . . ?
N2 C29 C30 C31 178.7(2) . . . . ?
C36 C29 C30 C31 59.7(3) . . . . ?
C37 C29 C30 C31 -60.8(3) . . . . ?
C29 C30 C31 C38 -60.0(3) . . . . ?
C29 C30 C31 C32 60.4(3) . . . . ?
C38 C31 C32 C33 61.0(3) . . . . ?
C30 C31 C32 C33 -60.1(3) . . . . ?
C31 C32 C33 C34 -59.9(3) . . . . ?
C31 C32 C33 C37 59.9(3) . . . . ?
C32 C33 C34 C35 59.0(3) . . . . ?
C37 C33 C34 C35 -60.6(3) . . . . ?
C33 C34 C35 C36 60.3(3) . . . . ?
C33 C34 C35 C38 -59.0(3) . . . . ?
C38 C35 C36 C29 61.3(3) . . . . ?
C34 C35 C36 C29 -58.4(3) . . . . ?
N2 C29 C36 C35 176.7(2) . . . . ?
C30 C29 C36 C35 -61.3(3) . . . . ?
C37 C29 C36 C35 57.7(3) . . . . ?
N2 C29 C37 C33 -175.8(2) . . . . ?
C36 C29 C37 C33 -57.5(3) . . . . ?
C30 C29 C37 C33 61.4(3) . . . . ?
C32 C33 C37 C29 -61.1(3) . . . . ?
C34 C33 C37 C29 58.8(3) . . . . ?
C36 C35 C38 C31 -59.8(3) . . . . ?
C34 C35 C38 C31 59.8(3) . . . . ?
C32 C31 C38 C35 -60.9(3) . . . . ?
C30 C31 C38 C35 59.9(3) . . . . ?

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.036

