# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_3MeOPhen
_database_code_depnum_ccdc_archive 'CCDC 2299130'
loop_
_audit_author_name
_audit_author_address
'Nicola Demitri'
;Elettra Synchrotron XRD BLs
Italy
;
_audit_update_record             
;
2023-10-04 deposited with the CCDC.	2023-12-14 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         'C52 H50 N2 O4'
_chemical_formula_sum            'C52 H50 N2 O4'
_chemical_formula_weight         766.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0020 0.0012 '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 0.0042 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0077 0.0045 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   19.961(4)
_cell_length_b                   14.527(3)
_cell_length_c                   16.049(3)
_cell_angle_alpha                90
_cell_angle_beta                 118.68(3)
_cell_angle_gamma                90
_cell_volume                     4082.7(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4336
_cell_measurement_theta_min      1.589
_cell_measurement_theta_max      31.092

_exptl_crystal_description       'Tiny rods'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_F_000             1632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.060
_shelx_estimated_absorpt_T_min   0.994
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.620


_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_decay_%        0
_diffrn_measurement_method       'Rotating crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_source                   'Elettra Synchrotron - XRD2 BL'
_diffrn_measurement_device_type  
;
'Arinax MD2s Goniometer, Pilatus 6M detector'
;

_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47689
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.589
_diffrn_reflns_theta_max         31.092
_diffrn_reflns_theta_full        21.839
_diffrn_measured_fraction_theta_max 0.894
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.894
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.894
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8858
_reflns_number_gt                5156
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       'MXCuBE3 (Mueller,2017)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_molecular_graphics    'Ortep3 for Windows - Coot'
_computing_publication_material  'enCIFer - publCIF'

_refine_special_details          
;
Hydrogen atoms were included at calculated positions with isotropic 
Ufactors=1.2Ueq (Ufactors=1.5Ueq for methyl groups). Anisotropic
thermal motion modeling has been applied to all atoms.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1174P)²+0.9454P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8858
_refine_ls_number_parameters     267
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1200
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.2201
_refine_ls_wR_factor_gt          0.1861
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_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
OA O 0.60430(7) 0.11471(8) 0.66355(7) 0.0384(3) Uani 1 1 d . . . . .
OB O 0.47522(7) 0.05738(8) 0.64090(7) 0.0381(3) Uani 1 1 d . . . . .
N1 N 0.56032(7) 0.23558(8) 0.33761(7) 0.0268(2) Uani 1 1 d . . . . .
C3 C 0.42756(8) 0.20222(9) 0.23879(9) 0.0268(2) Uani 1 1 d . . . . .
C8 C 0.55009(8) 0.15962(9) 0.49791(9) 0.0298(3) Uani 1 1 d . . . . .
H8 H 0.597367 0.183301 0.506533 0.036 Uiso 1 1 calc R U . . .
C7 C 0.48488(8) 0.16279(9) 0.40697(9) 0.0276(2) Uani 1 1 d . . . . .
C18 C 0.35581(8) 0.16509(9) 0.22068(9) 0.0276(2) Uani 1 1 d . . . . .
C13 C 0.34868(8) 0.12842(9) 0.29828(9) 0.0292(3) Uani 1 1 d . . . . .
C2 C 0.48911(8) 0.20115(9) 0.32724(9) 0.0266(2) Uani 1 1 d . . . . .
C9 C 0.54557(9) 0.12266(10) 0.57362(9) 0.0315(3) Uani 1 1 d . . . . .
C11 C 0.41080(9) 0.09086(9) 0.47235(9) 0.0308(3) Uani 1 1 d . . . . .
H11 H 0.363712 0.067311 0.464478 0.037 Uiso 1 1 calc R U . . .
C12 C 0.41439(8) 0.12762(9) 0.39257(9) 0.0281(2) Uani 1 1 d . . . . .
C10 C 0.47412(9) 0.08871(9) 0.56072(9) 0.0317(3) Uani 1 1 d . . . . .
C31 C 0.57458(8) 0.33064(9) 0.36065(9) 0.0281(2) Uani 1 1 d . . . . .
C17 C 0.29260(8) 0.16251(10) 0.12803(9) 0.0319(3) Uani 1 1 d . . . . .
H17 H 0.297579 0.186994 0.076383 0.038 Uiso 1 1 calc R U . . .
C14 C 0.27718(9) 0.09149(11) 0.27866(11) 0.0358(3) Uani 1 1 d . . . . .
H14 H 0.270913 0.067008 0.329378 0.043 Uiso 1 1 calc R U . . .
C15 C 0.21643(9) 0.08997(12) 0.18829(11) 0.0398(3) Uani 1 1 d . . . . .
H15 H 0.168883 0.065062 0.177341 0.048 Uiso 1 1 calc R U . . .
C32 C 0.62769(9) 0.37969(10) 0.34519(10) 0.0327(3) Uani 1 1 d . . . . .
H32 H 0.655204 0.349353 0.318616 0.039 Uiso 1 1 calc R U . . .
C16 C 0.22445(9) 0.12524(11) 0.11181(11) 0.0374(3) Uani 1 1 d . . . . .
H16 H 0.182663 0.123171 0.049162 0.045 Uiso 1 1 calc R U . . .
C36 C 0.53526(9) 0.37809(10) 0.39959(10) 0.0334(3) Uani 1 1 d . . . . .
H36 H 0.498879 0.346491 0.411192 0.040 Uiso 1 1 calc R U . . .
C35 C 0.54890(9) 0.47104(11) 0.42147(11) 0.0366(3) Uani 1 1 d . . . . .
H35 H 0.520892 0.501780 0.447131 0.044 Uiso 1 1 calc R U . . .
C34 C 0.60204(9) 0.52070(10) 0.40718(10) 0.0345(3) Uani 1 1 d . . . . .
C33 C 0.64072(9) 0.47252(10) 0.36830(11) 0.0356(3) Uani 1 1 d . . . . .
H33 H 0.677312 0.504220 0.357165 0.043 Uiso 1 1 calc R U . . .
CA C 0.67651(10) 0.14888(14) 0.68046(12) 0.0479(4) Uani 1 1 d . . . . .
HA1 H 0.693124 0.115582 0.640459 0.072 Uiso 1 1 calc R U . . .
HA2 H 0.713996 0.139964 0.747457 0.072 Uiso 1 1 calc R U . . .
HA3 H 0.672185 0.214645 0.665119 0.072 Uiso 1 1 calc R U . . .
CB C 0.40437(11) 0.02901(12) 0.63405(11) 0.0422(4) Uani 1 1 d . . . . .
HB1 H 0.367512 0.079618 0.608540 0.063 Uiso 1 1 calc R U . . .
HB2 H 0.412160 0.012222 0.697229 0.063 Uiso 1 1 calc R U . . .
HB3 H 0.384753 -0.024324 0.591679 0.063 Uiso 1 1 calc R U . . .
C37 C 0.61524(11) 0.62268(11) 0.43460(14) 0.0438(4) Uani 1 1 d . . . . .
C39 C 0.65596(15) 0.63126(15) 0.54282(16) 0.0603(5) Uani 1 1 d . . . . .
H39A H 0.625733 0.600439 0.567930 0.090 Uiso 1 1 calc R U . . .
H39B H 0.661827 0.696476 0.560574 0.090 Uiso 1 1 calc R U . . .
H39C H 0.706420 0.602370 0.569311 0.090 Uiso 1 1 calc R U . . .
C38 C 0.66266(15) 0.67044(13) 0.39619(19) 0.0605(6) Uani 1 1 d . . . . .
H38A H 0.713277 0.641839 0.423517 0.091 Uiso 1 1 calc R U . . .
H38B H 0.668118 0.735780 0.413437 0.091 Uiso 1 1 calc R U . . .
H38C H 0.637120 0.664458 0.326877 0.091 Uiso 1 1 calc R U . . .
C40 C 0.53793(14) 0.67202(13) 0.39427(19) 0.0604(5) Uani 1 1 d . . . . .
H40A H 0.510576 0.665514 0.324998 0.091 Uiso 1 1 calc R U . . .
H40B H 0.546260 0.737447 0.411014 0.091 Uiso 1 1 calc R U . . .
H40C H 0.507577 0.644595 0.421054 0.091 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
OA C9 1.3589(18) . ?
OA CA 1.422(2) . ?
OB C10 1.3551(15) . ?
OB CB 1.426(2) . ?
N1 C31 1.4226(17) . ?
N1 C2 1.4391(18) . ?
N1 C3 1.4428(15) 2_655 ?
C3 C2 1.3604(19) . ?
C3 C18 1.4238(19) . ?
C8 C9 1.3706(18) . ?
C8 C7 1.415(2) . ?
C8 H8 0.9500 . ?
C7 C12 1.4078(19) . ?
C7 C2 1.4348(17) . ?
C18 C17 1.415(2) . ?
C18 C13 1.4230(17) . ?
C13 C14 1.412(2) . ?
C13 C12 1.451(2) . ?
C9 C10 1.427(2) . ?
C11 C10 1.374(2) . ?
C11 C12 1.4205(17) . ?
C11 H11 0.9500 . ?
C31 C32 1.3950(19) . ?
C31 C36 1.3972(19) . ?
C17 C16 1.368(2) . ?
C17 H17 0.9500 . ?
C14 C15 1.373(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.408(2) . ?
C15 H15 0.9500 . ?
C32 C33 1.390(2) . ?
C32 H32 0.9500 . ?
C16 H16 0.9500 . ?
C36 C35 1.389(2) . ?
C36 H36 0.9500 . ?
C35 C34 1.390(2) . ?
C35 H35 0.9500 . ?
C34 C33 1.392(2) . ?
C34 C37 1.532(2) . ?
C33 H33 0.9500 . ?
CA HA1 0.9800 . ?
CA HA2 0.9800 . ?
CA HA3 0.9800 . ?
CB HB1 0.9800 . ?
CB HB2 0.9800 . ?
CB HB3 0.9800 . ?
C37 C38 1.523(3) . ?
C37 C39 1.529(3) . ?
C37 C40 1.535(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 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
C9 OA CA 116.85(11) . . ?
C10 OB CB 117.42(12) . . ?
C31 N1 C2 115.50(11) . . ?
C31 N1 C3 116.92(10) . 2_655 ?
C2 N1 C3 110.14(10) . 2_655 ?
C2 C3 C18 121.67(11) . . ?
C2 C3 N1 117.05(12) . 2_655 ?
C18 C3 N1 121.08(12) . 2_655 ?
C9 C8 C7 120.51(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C12 C7 C8 120.64(11) . . ?
C12 C7 C2 118.46(12) . . ?
C8 C7 C2 120.90(12) . . ?
C17 C18 C13 119.76(13) . . ?
C17 C18 C3 121.78(12) . . ?
C13 C18 C3 118.45(12) . . ?
C14 C13 C18 117.52(13) . . ?
C14 C13 C12 122.73(12) . . ?
C18 C13 C12 119.72(12) . . ?
C3 C2 C7 121.64(12) . . ?
C3 C2 N1 117.64(11) . . ?
C7 C2 N1 120.63(12) . . ?
OA C9 C8 125.78(14) . . ?
OA C9 C10 114.67(12) . . ?
C8 C9 C10 119.56(13) . . ?
C10 C11 C12 121.29(13) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 117.86(13) . . ?
C7 C12 C13 120.01(11) . . ?
C11 C12 C13 122.12(13) . . ?
OB C10 C11 125.12(13) . . ?
OB C10 C9 114.75(13) . . ?
C11 C10 C9 120.12(12) . . ?
C32 C31 C36 117.75(12) . . ?
C32 C31 N1 121.59(12) . . ?
C36 C31 N1 120.66(12) . . ?
C16 C17 C18 120.93(13) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C15 C14 C13 121.83(13) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C16 120.16(14) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 H15 119.9 . . ?
C33 C32 C31 120.60(13) . . ?
C33 C32 H32 119.7 . . ?
C31 C32 H32 119.7 . . ?
C17 C16 C15 119.79(14) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C35 C36 C31 120.57(13) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C36 C35 C34 122.37(13) . . ?
C36 C35 H35 118.8 . . ?
C34 C35 H35 118.8 . . ?
C35 C34 C33 116.39(14) . . ?
C35 C34 C37 119.62(13) . . ?
C33 C34 C37 123.99(14) . . ?
C32 C33 C34 122.30(13) . . ?
C32 C33 H33 118.8 . . ?
C34 C33 H33 118.8 . . ?
OA CA HA1 109.5 . . ?
OA CA HA2 109.5 . . ?
HA1 CA HA2 109.5 . . ?
OA CA HA3 109.5 . . ?
HA1 CA HA3 109.5 . . ?
HA2 CA HA3 109.5 . . ?
OB CB HB1 109.5 . . ?
OB CB HB2 109.5 . . ?
HB1 CB HB2 109.5 . . ?
OB CB HB3 109.5 . . ?
HB1 CB HB3 109.5 . . ?
HB2 CB HB3 109.5 . . ?
C38 C37 C39 109.14(17) . . ?
C38 C37 C34 112.27(13) . . ?
C39 C37 C34 109.24(15) . . ?
C38 C37 C40 108.13(17) . . ?
C39 C37 C40 108.65(17) . . ?
C34 C37 C40 109.33(15) . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
C9 C8 C7 C12 -0.3(2) . . . . ?
C9 C8 C7 C2 -179.85(12) . . . . ?
C2 C3 C18 C17 -177.22(13) . . . . ?
N1 C3 C18 C17 -2.51(19) 2_655 . . . ?
C2 C3 C18 C13 1.71(19) . . . . ?
N1 C3 C18 C13 176.41(11) 2_655 . . . ?
C17 C18 C13 C14 -0.71(19) . . . . ?
C3 C18 C13 C14 -179.66(13) . . . . ?
C17 C18 C13 C12 177.44(12) . . . . ?
C3 C18 C13 C12 -1.50(19) . . . . ?
C18 C3 C2 C7 -0.2(2) . . . . ?
N1 C3 C2 C7 -175.10(11) 2_655 . . . ?
C18 C3 C2 N1 176.58(11) . . . . ?
N1 C3 C2 N1 1.67(16) 2_655 . . . ?
C12 C7 C2 C3 -1.52(19) . . . . ?
C8 C7 C2 C3 178.00(12) . . . . ?
C12 C7 C2 N1 -178.20(11) . . . . ?
C8 C7 C2 N1 1.32(18) . . . . ?
C31 N1 C2 C3 92.02(14) . . . . ?
C3 N1 C2 C3 -43.15(14) 2_655 . . . ?
C31 N1 C2 C7 -91.18(14) . . . . ?
C3 N1 C2 C7 133.66(12) 2_655 . . . ?
CA OA C9 C8 0.8(2) . . . . ?
CA OA C9 C10 -179.04(14) . . . . ?
C7 C8 C9 OA 179.01(13) . . . . ?
C7 C8 C9 C10 -1.1(2) . . . . ?
C8 C7 C12 C11 1.23(19) . . . . ?
C2 C7 C12 C11 -179.25(12) . . . . ?
C8 C7 C12 C13 -177.85(12) . . . . ?
C2 C7 C12 C13 1.66(18) . . . . ?
C10 C11 C12 C7 -0.6(2) . . . . ?
C10 C11 C12 C13 178.43(13) . . . . ?
C14 C13 C12 C7 177.88(13) . . . . ?
C18 C13 C12 C7 -0.17(19) . . . . ?
C14 C13 C12 C11 -1.2(2) . . . . ?
C18 C13 C12 C11 -179.22(12) . . . . ?
CB OB C10 C11 -3.5(2) . . . . ?
CB OB C10 C9 175.39(13) . . . . ?
C12 C11 C10 OB 178.02(13) . . . . ?
C12 C11 C10 C9 -0.8(2) . . . . ?
OA C9 C10 OB 2.63(18) . . . . ?
C8 C9 C10 OB -177.23(13) . . . . ?
OA C9 C10 C11 -178.39(13) . . . . ?
C8 C9 C10 C11 1.7(2) . . . . ?
C2 N1 C31 C32 -160.38(12) . . . . ?
C3 N1 C31 C32 -28.32(19) 2_655 . . . ?
C2 N1 C31 C36 19.45(17) . . . . ?
C3 N1 C31 C36 151.52(13) 2_655 . . . ?
C13 C18 C17 C16 0.1(2) . . . . ?
C3 C18 C17 C16 178.97(14) . . . . ?
C18 C13 C14 C15 0.5(2) . . . . ?
C12 C13 C14 C15 -177.64(14) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C36 C31 C32 C33 0.2(2) . . . . ?
N1 C31 C32 C33 -179.96(13) . . . . ?
C18 C17 C16 C15 0.9(2) . . . . ?
C14 C15 C16 C17 -1.1(2) . . . . ?
C32 C31 C36 C35 0.3(2) . . . . ?
N1 C31 C36 C35 -179.59(14) . . . . ?
C31 C36 C35 C34 -0.8(2) . . . . ?
C36 C35 C34 C33 0.8(2) . . . . ?
C36 C35 C34 C37 -178.90(16) . . . . ?
C31 C32 C33 C34 -0.2(2) . . . . ?
C35 C34 C33 C32 -0.3(2) . . . . ?
C37 C34 C33 C32 179.35(16) . . . . ?
C35 C34 C37 C38 -168.44(18) . . . . ?
C33 C34 C37 C38 11.9(3) . . . . ?
C35 C34 C37 C39 70.3(2) . . . . ?
C33 C34 C37 C39 -109.33(19) . . . . ?
C35 C34 C37 C40 -48.4(2) . . . . ?
C33 C34 C37 C40 131.89(18) . . . . ?

_refine_diff_density_max         0.477
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.066



