# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_262_a
_database_code_depnum_ccdc_archive 'CCDC 2040611'
loop_
_audit_author_name
_audit_author_address
Mayakrishnan
;Senior Research Fellow
India
;
_audit_update_record             
;
2020-10-26 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C17 H19 N O3'
_chemical_formula_sum            'C17 H19 N O3'
_chemical_formula_weight         285.33

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'
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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   10.7764(4)
_cell_length_b                   8.4814(3)
_cell_length_c                   15.9946(7)
_cell_angle_alpha                90
_cell_angle_beta                 97.431(2)
_cell_angle_gamma                90
_cell_volume                     1449.61(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3377
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      26.49

_exptl_crystal_description       Block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.978
_exptl_absorpt_correction_T_max  0.984
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            9943
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_full        24.995
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             2559
_reflns_number_gt                1954
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0669P)²+0.6203P] 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_number_reflns         2559
_refine_ls_number_parameters     194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0467
_refine_ls_wR_factor_ref         0.1343
_refine_ls_wR_factor_gt          0.1194
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002

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 0.58296(16) 0.3740(2) 0.61465(11) 0.0319(4) Uani 1 1 d . . . . .
C2 C 0.69623(17) 0.3237(2) 0.58826(13) 0.0406(5) Uani 1 1 d . . . . .
H2 H 0.6943 0.2649 0.5390 0.049 Uiso 1 1 calc R U . . .
C3 C 0.80951(18) 0.3600(2) 0.63388(13) 0.0433(5) Uani 1 1 d . . . . .
H3 H 0.8824 0.3245 0.6146 0.052 Uiso 1 1 calc R U . . .
C4 C 0.81928(18) 0.4481(2) 0.70804(13) 0.0400(5) Uani 1 1 d . . . . .
C5 C 0.70948(17) 0.4968(2) 0.73536(12) 0.0374(5) Uani 1 1 d . . . . .
H5 H 0.7129 0.5548 0.7850 0.045 Uiso 1 1 calc R U . . .
C6 C 0.59276(16) 0.4610(2) 0.69009(11) 0.0324(4) Uani 1 1 d . . . . .
C7 C 0.48207(17) 0.5199(2) 0.72398(11) 0.0339(4) Uani 1 1 d . . . . .
C8 C 0.35504(16) 0.3918(2) 0.60241(11) 0.0310(4) Uani 1 1 d . . . . .
C9 C 0.22283(17) 0.3574(2) 0.56520(13) 0.0383(5) Uani 1 1 d . . . . .
H9A H 0.1902 0.4471 0.5317 0.046 Uiso 1 1 calc R U . . .
H9B H 0.1721 0.3440 0.6105 0.046 Uiso 1 1 calc R U . . .
C10 C 0.21103(17) 0.2100(2) 0.50982(12) 0.0375(5) Uani 1 1 d . . . . .
C11 C 0.30855(18) 0.2227(3) 0.44871(12) 0.0428(5) Uani 1 1 d . . . . .
H11A H 0.3085 0.1248 0.4174 0.051 Uiso 1 1 calc R U . . .
H11B H 0.2830 0.3060 0.4086 0.051 Uiso 1 1 calc R U . . .
C12 C 0.43978(18) 0.2556(2) 0.48825(12) 0.0408(5) Uani 1 1 d . . . . .
C13 C 0.45936(16) 0.3393(2) 0.56985(11) 0.0323(4) Uani 1 1 d . . . . .
C14 C 0.94470(19) 0.4898(3) 0.75592(15) 0.0562(6) Uani 1 1 d . . . . .
H14A H 0.9445 0.5984 0.7727 0.084 Uiso 1 1 calc R U . . .
H14B H 1.0089 0.4732 0.7205 0.084 Uiso 1 1 calc R U . . .
H14C H 0.9605 0.4242 0.8051 0.084 Uiso 1 1 calc R U . . .
C15 C 0.2390(2) 0.6983(2) 0.68001(16) 0.0539(6) Uani 1 1 d . . . . .
H15A H 0.3084 0.7622 0.7035 0.081 Uiso 1 1 calc R U . . .
H15B H 0.1641 0.7344 0.7006 0.081 Uiso 1 1 calc R U . . .
H15C H 0.2291 0.7063 0.6196 0.081 Uiso 1 1 calc R U . . .
C16 C 0.0801(2) 0.2058(3) 0.46060(15) 0.0575(6) Uani 1 1 d . . . . .
H16A H 0.0726 0.1160 0.4238 0.086 Uiso 1 1 calc R U . . .
H16B H 0.0660 0.3004 0.4278 0.086 Uiso 1 1 calc R U . . .
H16C H 0.0192 0.1986 0.4992 0.086 Uiso 1 1 calc R U . . .
C17 C 0.2330(2) 0.0617(2) 0.56347(15) 0.0515(6) Uani 1 1 d . . . . .
H17A H 0.3170 0.0623 0.5922 0.077 Uiso 1 1 calc R U . . .
H17B H 0.2212 -0.0297 0.5279 0.077 Uiso 1 1 calc R U . . .
H17C H 0.1749 0.0590 0.6041 0.077 Uiso 1 1 calc R U . . .
N1 N 0.37002(13) 0.48190(17) 0.67475(9) 0.0320(4) Uani 1 1 d . . . . .
O1 O 0.48231(13) 0.59639(18) 0.78841(9) 0.0503(4) Uani 1 1 d . . . . .
O2 O 0.26195(11) 0.53631(15) 0.70450(8) 0.0392(4) Uani 1 1 d . . . . .
O3 O 0.52645(15) 0.2209(2) 0.44956(11) 0.0744(6) 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 C6 1.407(3) . ?
C1 C2 1.408(3) . ?
C1 C13 1.459(3) . ?
C2 C3 1.374(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.377(3) . ?
C4 C14 1.507(3) . ?
C5 C6 1.401(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.461(3) . ?
C7 O1 1.217(2) . ?
C7 N1 1.391(2) . ?
C8 C13 1.373(2) . ?
C8 N1 1.378(2) . ?
C8 C9 1.500(2) . ?
C9 C10 1.528(3) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C17 1.524(3) . ?
C10 C16 1.525(3) . ?
C10 C11 1.529(3) . ?
C11 C12 1.499(3) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 O3 1.221(2) . ?
C12 C13 1.476(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 O2 1.442(2) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
N1 O2 1.3926(18) . ?

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
C6 C1 C2 116.37(17) . . ?
C6 C1 C13 119.32(16) . . ?
C2 C1 C13 124.31(17) . . ?
C3 C2 C1 121.22(19) . . ?
C3 C2 H2 119.4 . . ?
C1 C2 H2 119.4 . . ?
C2 C3 C4 122.41(18) . . ?
C2 C3 H3 118.8 . . ?
C4 C3 H3 118.8 . . ?
C5 C4 C3 117.23(18) . . ?
C5 C4 C14 121.30(19) . . ?
C3 C4 C14 121.47(18) . . ?
C4 C5 C6 121.45(19) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 121.32(17) . . ?
C5 C6 C7 117.11(17) . . ?
C1 C6 C7 121.56(16) . . ?
O1 C7 N1 120.60(16) . . ?
O1 C7 C6 125.73(17) . . ?
N1 C7 C6 113.67(16) . . ?
C13 C8 N1 119.05(16) . . ?
C13 C8 C9 124.64(17) . . ?
N1 C8 C9 116.30(15) . . ?
C8 C9 C10 113.13(15) . . ?
C8 C9 H9A 109.0 . . ?
C10 C9 H9A 109.0 . . ?
C8 C9 H9B 109.0 . . ?
C10 C9 H9B 109.0 . . ?
H9A C9 H9B 107.8 . . ?
C17 C10 C16 109.77(17) . . ?
C17 C10 C9 110.72(17) . . ?
C16 C10 C9 108.67(16) . . ?
C17 C10 C11 110.40(17) . . ?
C16 C10 C11 109.78(17) . . ?
C9 C10 C11 107.46(15) . . ?
C12 C11 C10 115.63(16) . . ?
C12 C11 H11A 108.4 . . ?
C10 C11 H11A 108.4 . . ?
C12 C11 H11B 108.4 . . ?
C10 C11 H11B 108.4 . . ?
H11A C11 H11B 107.4 . . ?
O3 C12 C13 122.18(18) . . ?
O3 C12 C11 118.87(18) . . ?
C13 C12 C11 118.80(16) . . ?
C8 C13 C1 119.25(16) . . ?
C8 C13 C12 117.45(16) . . ?
C1 C13 C12 123.25(16) . . ?
C4 C14 H14A 109.5 . . ?
C4 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C4 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O2 C15 H15A 109.5 . . ?
O2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
O2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C16 H16A 109.5 . . ?
C10 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C10 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C10 C17 H17A 109.5 . . ?
C10 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C10 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C8 N1 C7 127.03(15) . . ?
C8 N1 O2 117.27(13) . . ?
C7 N1 O2 115.65(14) . . ?
N1 O2 C15 110.18(13) . . ?

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
C6 C1 C2 C3 -0.6(3) . . . . ?
C13 C1 C2 C3 -179.63(18) . . . . ?
C1 C2 C3 C4 -0.2(3) . . . . ?
C2 C3 C4 C5 0.9(3) . . . . ?
C2 C3 C4 C14 -178.52(19) . . . . ?
C3 C4 C5 C6 -0.7(3) . . . . ?
C14 C4 C5 C6 178.69(18) . . . . ?
C4 C5 C6 C1 -0.1(3) . . . . ?
C4 C5 C6 C7 -179.28(17) . . . . ?
C2 C1 C6 C5 0.8(3) . . . . ?
C13 C1 C6 C5 179.84(16) . . . . ?
C2 C1 C6 C7 179.92(17) . . . . ?
C13 C1 C6 C7 -1.0(3) . . . . ?
C5 C6 C7 O1 -0.5(3) . . . . ?
C1 C6 C7 O1 -179.70(18) . . . . ?
C5 C6 C7 N1 178.94(15) . . . . ?
C1 C6 C7 N1 -0.2(3) . . . . ?
C13 C8 C9 C10 22.7(3) . . . . ?
N1 C8 C9 C10 -156.82(16) . . . . ?
C8 C9 C10 C17 71.5(2) . . . . ?
C8 C9 C10 C16 -167.85(17) . . . . ?
C8 C9 C10 C11 -49.1(2) . . . . ?
C17 C10 C11 C12 -68.9(2) . . . . ?
C16 C10 C11 C12 169.97(18) . . . . ?
C9 C10 C11 C12 52.0(2) . . . . ?
C10 C11 C12 O3 158.0(2) . . . . ?
C10 C11 C12 C13 -26.4(3) . . . . ?
N1 C8 C13 C1 2.8(3) . . . . ?
C9 C8 C13 C1 -176.73(16) . . . . ?
N1 C8 C13 C12 -174.56(16) . . . . ?
C9 C8 C13 C12 6.0(3) . . . . ?
C6 C1 C13 C8 -0.2(3) . . . . ?
C2 C1 C13 C8 178.72(17) . . . . ?
C6 C1 C13 C12 176.91(17) . . . . ?
C2 C1 C13 C12 -4.1(3) . . . . ?
O3 C12 C13 C8 171.3(2) . . . . ?
C11 C12 C13 C8 -4.3(3) . . . . ?
O3 C12 C13 C1 -5.9(3) . . . . ?
C11 C12 C13 C1 178.55(17) . . . . ?
C13 C8 N1 C7 -4.4(3) . . . . ?
C9 C8 N1 C7 175.08(17) . . . . ?
C13 C8 N1 O2 178.37(15) . . . . ?
C9 C8 N1 O2 -2.1(2) . . . . ?
O1 C7 N1 C8 -177.44(17) . . . . ?
C6 C7 N1 C8 3.0(3) . . . . ?
O1 C7 N1 O2 -0.2(3) . . . . ?
C6 C7 N1 O2 -179.72(14) . . . . ?
C8 N1 O2 C15 -99.98(18) . . . . ?
C7 N1 O2 C15 82.51(19) . . . . ?

_refine_diff_density_max         0.320
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.055



####################################################################### 
# 
# 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_291
_database_code_depnum_ccdc_archive 'CCDC 1910024'
loop_
_audit_author_name
_audit_author_address
'mayakrishnan '
;CSIR CLRI
India
;
_audit_update_record             
;
2019-04-15 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C31 H27 N O4'
_chemical_formula_weight         477.53

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'
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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   9.9039(3)
_cell_length_b                   11.0962(3)
_cell_length_c                   11.7769(4)
_cell_angle_alpha                87.0152(14)
_cell_angle_beta                 68.9253(12)
_cell_angle_gamma                88.6480(13)
_cell_volume                     1206.01(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7252
_cell_measurement_theta_min      2.55
_cell_measurement_theta_max      26.94

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.315
_exptl_crystal_F_000             504
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.087
_shelx_estimated_absorpt_T_min   0.979
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_process_details   'SADABS V2014/5(Bruker AXS.Inc)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(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            18030
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_av_R_equivalents  0.0232
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.838
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4240
_reflns_number_gt                3276
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_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)+(0.0591P)²+0.2223P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.016(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4240
_refine_ls_number_parameters     330
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0390
_refine_ls_wR_factor_ref         0.1139
_refine_ls_wR_factor_gt          0.1000
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_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
C1 C 0.15976(16) 0.63010(13) 0.27385(13) 0.0398(3) Uani 1 1 d . . . . .
C2 C 0.14491(16) 0.54502(13) 0.18851(13) 0.0398(3) Uani 1 1 d . . . . .
C3 C 0.25625(17) 0.51418(14) 0.08351(14) 0.0466(4) Uani 1 1 d . . . . .
H3 H 0.3472 0.5484 0.0632 0.056 Uiso 1 1 calc R U . . .
C4 C 0.23145(18) 0.43162(14) 0.00822(14) 0.0507(4) Uani 1 1 d . . . . .
H4 H 0.3067 0.4132 -0.0632 0.061 Uiso 1 1 calc R U . . .
C5 C 0.10062(18) 0.37648(14) 0.03520(14) 0.0474(4) Uani 1 1 d . . . . .
H5 H 0.0881 0.3229 -0.0183 0.057 Uiso 1 1 calc R U . . .
C6 C -0.01523(16) 0.40050(13) 0.14373(13) 0.0397(4) Uani 1 1 d . . . . .
C7 C -0.15234(16) 0.33979(13) 0.19059(14) 0.0419(4) Uani 1 1 d . . . . .
C8 C -0.18853(18) 0.24052(15) 0.12702(16) 0.0495(4) Uani 1 1 d . . . . .
C9 C -0.3119(2) 0.16074(16) 0.20121(18) 0.0616(5) Uani 1 1 d . . . . .
H9A H -0.2782 0.1037 0.2506 0.074 Uiso 1 1 calc R U . . .
H9B H -0.3417 0.1149 0.1464 0.074 Uiso 1 1 calc R U . . .
C10 C -0.44329(18) 0.22829(15) 0.28476(15) 0.0510(4) Uani 1 1 d . . . . .
C11 C -0.39179(18) 0.30486(17) 0.36522(15) 0.0547(4) Uani 1 1 d . . . . .
H11A H -0.4664 0.3639 0.4022 0.066 Uiso 1 1 calc R U . . .
H11B H -0.3817 0.2529 0.4305 0.066 Uiso 1 1 calc R U . . .
C12 C -0.25173(16) 0.37031(14) 0.30244(14) 0.0428(4) Uani 1 1 d . . . . .
C14 C -0.10320(16) 0.51109(13) 0.32745(13) 0.0390(3) Uani 1 1 d . . . . .
C15 C 0.01002(16) 0.48718(13) 0.21800(13) 0.0376(3) Uani 1 1 d . . . . .
C16 C 0.04483(15) 0.65437(13) 0.37465(13) 0.0392(3) Uani 1 1 d . . . . .
C17 C 0.03138(15) 0.73660(13) 0.47224(13) 0.0388(3) Uani 1 1 d . . . . .
C18 C -0.07571(16) 0.71652(14) 0.58624(14) 0.0422(4) Uani 1 1 d . . . . .
H18 H -0.1368 0.6508 0.5989 0.051 Uiso 1 1 calc R U . . .
C19 C -0.09452(16) 0.79091(14) 0.68131(14) 0.0433(4) Uani 1 1 d . . . . .
H19 H -0.1674 0.7752 0.7564 0.052 Uiso 1 1 calc R U . . .
C20 C -0.00480(16) 0.88838(14) 0.66419(14) 0.0436(4) Uani 1 1 d . . . . .
C21 C 0.10268(18) 0.91061(15) 0.55140(15) 0.0515(4) Uani 1 1 d . . . . .
H21 H 0.1637 0.9763 0.5395 0.062 Uiso 1 1 calc R U . . .
C22 C 0.12019(17) 0.83690(14) 0.45712(14) 0.0482(4) Uani 1 1 d . . . . .
H22 H 0.1923 0.8539 0.3819 0.058 Uiso 1 1 calc R U . . .
C23 C 0.30411(16) 0.68522(13) 0.24797(13) 0.0401(4) Uani 1 1 d . . . . .
C24 C 0.38801(16) 0.65122(14) 0.31633(13) 0.0436(4) Uani 1 1 d . . . . .
H24 H 0.3541 0.5921 0.3787 0.052 Uiso 1 1 calc R U . . .
C25 C 0.52143(17) 0.70330(14) 0.29382(14) 0.0470(4) Uani 1 1 d . . . . .
H25 H 0.5763 0.6790 0.3406 0.056 Uiso 1 1 calc R U . . .
C26 C 0.57257(16) 0.79126(14) 0.20190(14) 0.0463(4) Uani 1 1 d . . . . .
C27 C 0.49040(18) 0.82526(14) 0.13180(15) 0.0515(4) Uani 1 1 d . . . . .
H27 H 0.5246 0.8843 0.0695 0.062 Uiso 1 1 calc R U . . .
C28 C 0.35871(17) 0.77229(14) 0.15375(14) 0.0477(4) Uani 1 1 d . . . . .
H28 H 0.3055 0.7949 0.1051 0.057 Uiso 1 1 calc R U . . .
C29 C -0.5573(2) 0.13894(19) 0.36390(19) 0.0728(6) Uani 1 1 d . . . . .
H29A H -0.5160 0.0868 0.4106 0.109 Uiso 1 1 calc R U . . .
H29B H -0.5898 0.0915 0.3129 0.109 Uiso 1 1 calc R U . . .
H29C H -0.6378 0.1823 0.4180 0.109 Uiso 1 1 calc R U . . .
C30 C -0.1277(2) 0.95355(17) 0.86649(16) 0.0643(5) Uani 1 1 d . . . . .
H30A H -0.2190 0.9600 0.8553 0.096 Uiso 1 1 calc R U . . .
H30B H -0.1212 1.0154 0.9183 0.096 Uiso 1 1 calc R U . . .
H30C H -0.1200 0.8758 0.9034 0.096 Uiso 1 1 calc R U . . .
C31 C 0.7900(2) 0.8170(2) 0.2409(2) 0.0776(6) Uani 1 1 d . . . . .
H31A H 0.7386 0.8349 0.3244 0.116 Uiso 1 1 calc R U . . .
H31B H 0.8779 0.8626 0.2097 0.116 Uiso 1 1 calc R U . . .
H31C H 0.8126 0.7323 0.2356 0.116 Uiso 1 1 calc R U . . .
C32 C -0.5077(2) 0.30965(18) 0.20845(17) 0.0639(5) Uani 1 1 d . . . . .
H32A H -0.5358 0.2615 0.1553 0.096 Uiso 1 1 calc R U . . .
H32B H -0.4368 0.3676 0.1607 0.096 Uiso 1 1 calc R U . . .
H32C H -0.5909 0.3511 0.2613 0.096 Uiso 1 1 calc R U . . .
N2 N -0.22984(13) 0.45916(12) 0.37003(11) 0.0444(3) Uani 1 1 d . . . . .
O1 O -0.08628(11) 0.59567(9) 0.40081(9) 0.0460(3) Uani 1 1 d . . . . .
O2 O -0.12035(14) 0.22109(12) 0.02039(12) 0.0691(4) Uani 1 1 d . . . . .
O3 O -0.01328(13) 0.96755(11) 0.75141(11) 0.0623(4) Uani 1 1 d . . . . .
O4 O 0.70235(13) 0.84798(11) 0.17108(12) 0.0645(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 C16 1.351(2) . ?
C1 C2 1.461(2) . ?
C1 C23 1.490(2) . ?
C2 C3 1.381(2) . ?
C2 C15 1.414(2) . ?
C3 C4 1.392(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.410(2) . ?
C5 H5 0.9300 . ?
C6 C15 1.417(2) . ?
C6 C7 1.438(2) . ?
C7 C12 1.385(2) . ?
C7 C8 1.483(2) . ?
C8 O2 1.221(2) . ?
C8 C9 1.497(2) . ?
C9 C10 1.528(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C29 1.525(2) . ?
C10 C32 1.526(2) . ?
C10 C11 1.527(2) . ?
C11 C12 1.501(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 N2 1.3669(19) . ?
C14 N2 1.3071(19) . ?
C14 O1 1.3605(17) . ?
C14 C15 1.404(2) . ?
C16 O1 1.3916(17) . ?
C16 C17 1.471(2) . ?
C17 C18 1.390(2) . ?
C17 C22 1.399(2) . ?
C18 C19 1.381(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(2) . ?
C19 H19 0.9300 . ?
C20 O3 1.3647(18) . ?
C20 C21 1.386(2) . ?
C21 C22 1.372(2) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.384(2) . ?
C23 C28 1.392(2) . ?
C24 C25 1.385(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.378(2) . ?
C25 H25 0.9300 . ?
C26 O4 1.3634(18) . ?
C26 C27 1.387(2) . ?
C27 C28 1.375(2) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 O3 1.424(2) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O4 1.420(2) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?

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
C16 C1 C2 119.75(13) . . ?
C16 C1 C23 121.89(13) . . ?
C2 C1 C23 118.33(12) . . ?
C3 C2 C15 118.16(14) . . ?
C3 C2 C1 123.91(14) . . ?
C15 C2 C1 117.87(13) . . ?
C2 C3 C4 119.60(15) . . ?
C2 C3 H3 120.2 . . ?
C4 C3 H3 120.2 . . ?
C5 C4 C3 122.59(14) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C4 C5 C6 120.34(14) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C15 116.55(14) . . ?
C5 C6 C7 126.45(14) . . ?
C15 C6 C7 116.84(13) . . ?
C12 C7 C6 119.00(13) . . ?
C12 C7 C8 118.42(14) . . ?
C6 C7 C8 122.49(14) . . ?
O2 C8 C7 122.77(16) . . ?
O2 C8 C9 120.48(15) . . ?
C7 C8 C9 116.72(15) . . ?
C8 C9 C10 114.24(14) . . ?
C8 C9 H9A 108.7 . . ?
C10 C9 H9A 108.7 . . ?
C8 C9 H9B 108.7 . . ?
C10 C9 H9B 108.7 . . ?
H9A C9 H9B 107.6 . . ?
C29 C10 C32 109.60(14) . . ?
C29 C10 C11 109.86(14) . . ?
C32 C10 C11 109.78(15) . . ?
C29 C10 C9 110.18(15) . . ?
C32 C10 C9 109.79(15) . . ?
C11 C10 C9 107.61(14) . . ?
C12 C11 C10 115.89(14) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
N2 C12 C7 123.71(14) . . ?
N2 C12 C11 112.82(13) . . ?
C7 C12 C11 123.40(14) . . ?
N2 C14 O1 113.49(12) . . ?
N2 C14 C15 126.51(13) . . ?
O1 C14 C15 120.00(13) . . ?
C14 C15 C2 119.78(13) . . ?
C14 C15 C6 117.48(13) . . ?
C2 C15 C6 122.68(13) . . ?
C1 C16 O1 120.76(13) . . ?
C1 C16 C17 130.16(13) . . ?
O1 C16 C17 109.07(11) . . ?
C18 C17 C22 116.90(14) . . ?
C18 C17 C16 119.48(13) . . ?
C22 C17 C16 123.61(13) . . ?
C19 C18 C17 122.25(14) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C20 C19 C18 119.62(14) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O3 C20 C19 124.65(14) . . ?
O3 C20 C21 116.03(14) . . ?
C19 C20 C21 119.32(14) . . ?
C22 C21 C20 120.78(15) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C17 121.12(15) . . ?
C21 C22 H22 119.4 . . ?
C17 C22 H22 119.4 . . ?
C24 C23 C28 118.08(14) . . ?
C24 C23 C1 121.12(13) . . ?
C28 C23 C1 120.80(14) . . ?
C23 C24 C25 121.40(14) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
C26 C25 C24 119.80(15) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
O4 C26 C25 124.89(16) . . ?
O4 C26 C27 115.67(14) . . ?
C25 C26 C27 119.42(15) . . ?
C28 C27 C26 120.50(15) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 120.77(15) . . ?
C27 C28 H28 119.6 . . ?
C23 C28 H28 119.6 . . ?
C10 C29 H29A 109.5 . . ?
C10 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C10 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C30 H30A 109.5 . . ?
O3 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O3 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C31 H31A 109.5 . . ?
O4 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O4 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C10 C32 H32A 109.5 . . ?
C10 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C10 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C14 N2 C12 116.28(13) . . ?
C14 O1 C16 121.63(11) . . ?
C20 O3 C30 118.32(13) . . ?
C26 O4 C31 117.80(14) . . ?

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
C16 C1 C2 C3 -179.70(14) . . . . ?
C23 C1 C2 C3 -1.4(2) . . . . ?
C16 C1 C2 C15 -2.4(2) . . . . ?
C23 C1 C2 C15 175.92(13) . . . . ?
C15 C2 C3 C4 2.4(2) . . . . ?
C1 C2 C3 C4 179.69(14) . . . . ?
C2 C3 C4 C5 -1.6(3) . . . . ?
C3 C4 C5 C6 -1.1(3) . . . . ?
C4 C5 C6 C15 2.8(2) . . . . ?
C4 C5 C6 C7 -172.47(15) . . . . ?
C5 C6 C7 C12 176.51(15) . . . . ?
C15 C6 C7 C12 1.3(2) . . . . ?
C5 C6 C7 C8 0.1(2) . . . . ?
C15 C6 C7 C8 -175.13(13) . . . . ?
C12 C7 C8 O2 167.09(16) . . . . ?
C6 C7 C8 O2 -16.5(2) . . . . ?
C12 C7 C8 C9 -14.8(2) . . . . ?
C6 C7 C8 C9 161.66(14) . . . . ?
O2 C8 C9 C10 -138.78(17) . . . . ?
C7 C8 C9 C10 43.0(2) . . . . ?
C8 C9 C10 C29 -175.19(15) . . . . ?
C8 C9 C10 C32 64.01(19) . . . . ?
C8 C9 C10 C11 -55.4(2) . . . . ?
C29 C10 C11 C12 162.70(15) . . . . ?
C32 C10 C11 C12 -76.72(19) . . . . ?
C9 C10 C11 C12 42.7(2) . . . . ?
C6 C7 C12 N2 2.7(2) . . . . ?
C8 C7 C12 N2 179.29(14) . . . . ?
C6 C7 C12 C11 -174.00(14) . . . . ?
C8 C7 C12 C11 2.6(2) . . . . ?
C10 C11 C12 N2 164.63(14) . . . . ?
C10 C11 C12 C7 -18.3(2) . . . . ?
N2 C14 C15 C2 -175.48(14) . . . . ?
O1 C14 C15 C2 4.4(2) . . . . ?
N2 C14 C15 C6 1.8(2) . . . . ?
O1 C14 C15 C6 -178.33(12) . . . . ?
C3 C2 C15 C14 176.39(14) . . . . ?
C1 C2 C15 C14 -1.0(2) . . . . ?
C3 C2 C15 C6 -0.7(2) . . . . ?
C1 C2 C15 C6 -178.12(13) . . . . ?
C5 C6 C15 C14 -179.04(13) . . . . ?
C7 C6 C15 C14 -3.3(2) . . . . ?
C5 C6 C15 C2 -1.9(2) . . . . ?
C7 C6 C15 C2 173.82(13) . . . . ?
C2 C1 C16 O1 2.6(2) . . . . ?
C23 C1 C16 O1 -175.73(13) . . . . ?
C2 C1 C16 C17 -179.01(14) . . . . ?
C23 C1 C16 C17 2.7(2) . . . . ?
C1 C16 C17 C18 -156.65(16) . . . . ?
O1 C16 C17 C18 21.92(19) . . . . ?
C1 C16 C17 C22 24.2(3) . . . . ?
O1 C16 C17 C22 -157.24(14) . . . . ?
C22 C17 C18 C19 -0.3(2) . . . . ?
C16 C17 C18 C19 -179.54(13) . . . . ?
C17 C18 C19 C20 -0.2(2) . . . . ?
C18 C19 C20 O3 -179.90(14) . . . . ?
C18 C19 C20 C21 0.3(2) . . . . ?
O3 C20 C21 C22 -179.68(15) . . . . ?
C19 C20 C21 C22 0.1(3) . . . . ?
C20 C21 C22 C17 -0.7(3) . . . . ?
C18 C17 C22 C21 0.8(2) . . . . ?
C16 C17 C22 C21 179.95(15) . . . . ?
C16 C1 C23 C24 70.8(2) . . . . ?
C2 C1 C23 C24 -107.53(16) . . . . ?
C16 C1 C23 C28 -109.47(17) . . . . ?
C2 C1 C23 C28 72.22(18) . . . . ?
C28 C23 C24 C25 1.1(2) . . . . ?
C1 C23 C24 C25 -179.11(13) . . . . ?
C23 C24 C25 C26 0.2(2) . . . . ?
C24 C25 C26 O4 -179.49(14) . . . . ?
C24 C25 C26 C27 -1.0(2) . . . . ?
O4 C26 C27 C28 178.94(14) . . . . ?
C25 C26 C27 C28 0.3(2) . . . . ?
C26 C27 C28 C23 1.2(2) . . . . ?
C24 C23 C28 C27 -1.8(2) . . . . ?
C1 C23 C28 C27 178.41(14) . . . . ?
O1 C14 N2 C12 -177.83(12) . . . . ?
C15 C14 N2 C12 2.1(2) . . . . ?
C7 C12 N2 C14 -4.4(2) . . . . ?
C11 C12 N2 C14 172.66(13) . . . . ?
N2 C14 O1 C16 175.46(12) . . . . ?
C15 C14 O1 C16 -4.5(2) . . . . ?
C1 C16 O1 C14 0.9(2) . . . . ?
C17 C16 O1 C14 -177.83(12) . . . . ?
C19 C20 O3 C30 -3.8(2) . . . . ?
C21 C20 O3 C30 175.95(15) . . . . ?
C25 C26 O4 C31 -1.9(2) . . . . ?
C27 C26 O4 C31 179.50(15) . . . . ?

_refine_diff_density_max         0.185
_refine_diff_density_min         -0.149
_refine_diff_density_rms         0.043



