# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_mx7026
_database_code_depnum_ccdc_archive 'CCDC 1843076'
loop_
_audit_author_name
_audit_author_address
'Tao Xu'
;Ocean University of China
China
;
_audit_update_record             
;
2018-05-14 deposited with the CCDC.	2019-11-13 downloaded from the CCDC.
;
_audit_creation_date             2018-04-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            'compound 21'
_chemical_name_systematic        'compound 21'
_chemical_formula_moiety         'C23 H31 N O7 Si'
_chemical_formula_sum            'C23 H31 N O7 Si'
_chemical_formula_weight         461.58
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.936(4)
_cell_length_b                   9.071(3)
_cell_length_c                   12.562(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.630(5)
_cell_angle_gamma                90
_cell_volume                     1242.0(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3625
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4755
_cell_measurement_theta_min      1.6264
_shelx_estimated_absorpt_T_max   0.995
_shelx_estimated_absorpt_T_min   0.960
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2007)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.234
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             492
_exptl_crystal_size_max          0.305
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.037
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0449
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8505
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.895
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.475
_diffrn_reflns_theta_min         1.626
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'MM007-HF CCD(Saturn 724+)'
_diffrn_measurement_method       'ω scans at fixed χ = 45°'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating Anode'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_full    0.837
_reflns_Friedel_fraction_max     0.789
_reflns_number_gt                4856
_reflns_number_total             5103
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'CIFTAB (Sheldrick, 2014)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 1663 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         5103
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0743P)²+0.4190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1430
_refine_ls_wR_factor_ref         0.1458
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C8(H8), C9(H9)
2.b Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C10(H10A,H10B), C12(H12A,H12B), C14(H14A,H14B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 N1(H1), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23)
2.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.20931(9) 0.47058(14) 0.69729(9) 0.0465(3) Uani 1 1 d . . . . .
C1 C 0.7328(4) 0.5208(5) 1.0320(3) 0.0470(9) Uani 1 1 d . . . . .
O1 O 0.5054(2) 0.4841(4) 1.01719(19) 0.0467(6) Uani 1 1 d . . . . .
N1 N 0.5474(3) 0.4945(3) 0.5477(2) 0.0343(6) Uani 1 1 d . . . . .
H1 H 0.556275 0.590904 0.549167 0.041 Uiso 1 1 calc R . . . .
C2 C 0.6074(4) 0.5851(5) 1.0125(3) 0.0429(8) Uani 1 1 d . . . . .
H2 H 0.595243 0.688363 1.037468 0.051 Uiso 1 1 calc R . . . .
O2 O 0.8160(3) 0.5935(4) 1.0760(3) 0.0745(11) Uani 1 1 d . . . . .
O3 O 0.6652(3) 0.2610(3) 0.9889(2) 0.0483(7) Uani 1 1 d . . . . .
C3 C 0.5326(3) 0.5369(4) 0.9147(3) 0.0346(7) Uani 1 1 d . . . . .
H3 H 0.474467 0.612093 0.881655 0.042 Uiso 1 1 calc R . . . .
O4 O 0.4799(2) 0.3305(2) 0.80081(18) 0.0335(5) Uani 1 1 d . . . . .
C4 C 0.5805(3) 0.4261(4) 0.8385(2) 0.0311(7) Uani 1 1 d . . . . .
C5 C 0.6817(3) 0.3277(4) 0.8884(3) 0.0369(7) Uani 1 1 d . . . . .
H5 H 0.724470 0.265428 0.837149 0.044 Uiso 1 1 calc R . . . .
O5 O 0.3595(2) 0.4832(3) 0.68552(19) 0.0373(5) Uani 1 1 d . . . . .
C6 C 0.7575(3) 0.3738(5) 0.9852(3) 0.0439(9) Uani 1 1 d . . . . .
H6 H 0.844797 0.339928 0.991370 0.053 Uiso 1 1 calc R . . . .
O6 O 0.5107(3) 0.2952(3) 0.4404(2) 0.0471(7) Uani 1 1 d . . . . .
C7 C 0.6225(3) 0.5021(4) 0.7383(2) 0.0332(7) Uani 1 1 d . . . . .
H7A H 0.595025 0.606076 0.734327 0.040 Uiso 1 1 calc R . . . .
H7B H 0.712952 0.499063 0.737636 0.040 Uiso 1 1 calc R . . . .
O7 O 0.5107(3) 0.5270(3) 0.37350(18) 0.0385(6) Uani 1 1 d . . . . .
C8 C 0.5613(3) 0.4124(4) 0.6467(2) 0.0306(6) Uani 1 1 d . . . . .
H8 H 0.611781 0.322559 0.635898 0.037 Uiso 1 1 calc R . . . .
C9 C 0.4420(3) 0.3660(4) 0.6927(2) 0.0311(6) Uani 1 1 d . . . . .
H9 H 0.406025 0.277695 0.654248 0.037 Uiso 1 1 calc R . . . .
C10 C 0.1772(4) 0.4899(7) 0.8396(4) 0.0660(13) Uani 1 1 d . . . . .
H10A H 0.211579 0.403551 0.879800 0.079 Uiso 1 1 calc R . . . .
H10B H 0.219662 0.578886 0.869484 0.079 Uiso 1 1 calc R . . . .
C11 C 0.0406(6) 0.5021(12) 0.8561(6) 0.113(3) Uani 1 1 d . . . . .
H11A H -0.000715 0.409917 0.834131 0.169 Uiso 1 1 calc GR . . . .
H11B H 0.004608 0.583726 0.813150 0.169 Uiso 1 1 calc GR . . . .
H11C H 0.030444 0.520573 0.931789 0.169 Uiso 1 1 calc GR . . . .
C12 C 0.1403(6) 0.6219(9) 0.6169(5) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.156776 0.606531 0.541362 0.113 Uiso 1 1 calc R . . . .
H12B H 0.050277 0.619712 0.620917 0.113 Uiso 1 1 calc R . . . .
C13 C 0.1878(8) 0.7715(10) 0.6522(10) 0.159(5) Uani 1 1 d . . . . .
H13A H 0.140556 0.848127 0.612252 0.239 Uiso 1 1 calc GR . . . .
H13B H 0.274503 0.779774 0.638545 0.239 Uiso 1 1 calc GR . . . .
H13C H 0.179232 0.783768 0.728742 0.239 Uiso 1 1 calc GR . . . .
C14 C 0.1537(6) 0.2781(9) 0.6521(6) 0.095(2) Uani 1 1 d . . . . .
H14A H 0.198247 0.204898 0.699108 0.115 Uiso 1 1 calc R . . . .
H14B H 0.065786 0.270419 0.664747 0.115 Uiso 1 1 calc R . . . .
C15 C 0.1666(7) 0.2353(10) 0.5436(7) 0.111(3) Uani 1 1 d . . . . .
H15A H 0.119300 0.302773 0.495223 0.167 Uiso 1 1 calc GR . . . .
H15B H 0.135857 0.134608 0.532128 0.167 Uiso 1 1 calc GR . . . .
H15C H 0.253308 0.239372 0.529397 0.167 Uiso 1 1 calc GR . . . .
C16 C 0.5214(3) 0.4270(4) 0.4542(2) 0.0325(7) Uani 1 1 d . . . . .
C17 C 0.4694(3) 0.4703(5) 0.2692(2) 0.0392(7) Uani 1 1 d . . . . .
H17A H 0.504063 0.370544 0.260786 0.047 Uiso 1 1 calc R . . . .
H17B H 0.500835 0.534583 0.213793 0.047 Uiso 1 1 calc R . . . .
C18 C 0.3323(3) 0.4623(4) 0.2520(3) 0.0417(8) Uani 1 1 d . . . . .
C19 C 0.2569(4) 0.5222(6) 0.3247(4) 0.0605(12) Uani 1 1 d . . . . .
H19 H 0.291680 0.564846 0.389248 0.073 Uiso 1 1 calc R . . . .
C20 C 0.1316(5) 0.5195(10) 0.3027(5) 0.096(3) Uani 1 1 d . . . . .
H20 H 0.080083 0.558881 0.352966 0.115 Uiso 1 1 calc R . . . .
C21 C 0.0807(5) 0.4609(13) 0.2097(5) 0.115(3) Uani 1 1 d . . . . .
H21 H -0.005607 0.464539 0.193536 0.138 Uiso 1 1 calc R . . . .
C22 C 0.1566(5) 0.3947(11) 0.1371(4) 0.099(3) Uani 1 1 d . . . . .
H22 H 0.121362 0.347944 0.074284 0.119 Uiso 1 1 calc R . . . .
C23 C 0.2808(4) 0.3988(6) 0.1584(3) 0.0588(12) Uani 1 1 d . . . . .
H23 H 0.332431 0.357834 0.108794 0.071 Uiso 1 1 calc R . . . .


_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
Si1 O5 1.665(3) . ?
Si1 C10 1.857(5) . ?
Si1 C12 1.831(6) . ?
Si1 C14 1.920(7) . ?
C1 C2 1.492(6) . ?
C1 O2 1.220(5) . ?
C1 C6 1.491(6) . ?
O1 C2 1.448(5) . ?
O1 C3 1.427(4) . ?
N1 H1 0.8800 . ?
N1 C8 1.446(4) . ?
N1 C16 1.334(4) . ?
C2 H2 1.0000 . ?
C2 C3 1.485(5) . ?
O3 C5 1.425(4) . ?
O3 C6 1.440(5) . ?
C3 H3 1.0000 . ?
C3 C4 1.511(5) . ?
O4 C4 1.450(4) . ?
O4 C9 1.424(4) . ?
C4 C5 1.517(4) . ?
C4 C7 1.538(4) . ?
C5 H5 1.0000 . ?
C5 C6 1.476(5) . ?
O5 C9 1.392(4) . ?
C6 H6 1.0000 . ?
O6 C16 1.212(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.520(4) . ?
O7 C16 1.358(4) . ?
O7 C17 1.446(4) . ?
C8 H8 1.0000 . ?
C8 C9 1.528(4) . ?
C9 H9 1.0000 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.528(7) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.506(14) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.434(10) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.499(5) . ?
C18 C19 1.390(6) . ?
C18 C23 1.387(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.360(10) . ?
C21 H21 0.9500 . ?
C21 C22 1.415(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.364(7) . ?
C23 H23 0.9500 . ?

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
O5 Si1 C10 110.09(18) . . ?
O5 Si1 C12 105.4(2) . . ?
O5 Si1 C14 109.1(2) . . ?
C10 Si1 C14 106.9(3) . . ?
C12 Si1 C10 111.0(3) . . ?
C12 Si1 C14 114.4(4) . . ?
O2 C1 C2 120.4(4) . . ?
O2 C1 C6 120.7(4) . . ?
C6 C1 C2 118.6(3) . . ?
C3 O1 C2 62.2(2) . . ?
C8 N1 H1 119.3 . . ?
C16 N1 H1 119.3 . . ?
C16 N1 C8 121.3(3) . . ?
C1 C2 H2 117.2 . . ?
O1 C2 C1 116.5(4) . . ?
O1 C2 H2 117.2 . . ?
O1 C2 C3 58.2(2) . . ?
C3 C2 C1 117.3(3) . . ?
C3 C2 H2 117.2 . . ?
C5 O3 C6 62.0(2) . . ?
O1 C3 C2 59.6(2) . . ?
O1 C3 H3 115.6 . . ?
O1 C3 C4 117.2(3) . . ?
C2 C3 H3 115.6 . . ?
C2 C3 C4 121.6(3) . . ?
C4 C3 H3 115.6 . . ?
C9 O4 C4 109.3(2) . . ?
C3 C4 C5 114.1(3) . . ?
C3 C4 C7 111.2(3) . . ?
O4 C4 C3 108.2(3) . . ?
O4 C4 C5 107.0(3) . . ?
O4 C4 C7 105.6(2) . . ?
C5 C4 C7 110.2(3) . . ?
O3 C5 C4 118.4(3) . . ?
O3 C5 H5 115.5 . . ?
O3 C5 C6 59.5(2) . . ?
C4 C5 H5 115.5 . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 115.5 . . ?
C9 O5 Si1 125.5(2) . . ?
C1 C6 H6 116.5 . . ?
O3 C6 C1 118.2(3) . . ?
O3 C6 C5 58.5(2) . . ?
O3 C6 H6 116.5 . . ?
C5 C6 C1 118.1(3) . . ?
C5 C6 H6 116.5 . . ?
C4 C7 H7A 111.0 . . ?
C4 C7 H7B 111.0 . . ?
H7A C7 H7B 109.0 . . ?
C8 C7 C4 103.7(3) . . ?
C8 C7 H7A 111.0 . . ?
C8 C7 H7B 111.0 . . ?
C16 O7 C17 116.2(3) . . ?
N1 C8 C7 112.6(3) . . ?
N1 C8 H8 108.9 . . ?
N1 C8 C9 115.7(3) . . ?
C7 C8 H8 108.9 . . ?
C7 C8 C9 101.4(2) . . ?
C9 C8 H8 108.9 . . ?
O4 C9 C8 103.4(2) . . ?
O4 C9 H9 110.6 . . ?
O5 C9 O4 111.8(3) . . ?
O5 C9 C8 109.5(3) . . ?
O5 C9 H9 110.6 . . ?
C8 C9 H9 110.6 . . ?
Si1 C10 H10A 108.8 . . ?
Si1 C10 H10B 108.8 . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 Si1 113.6(4) . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
Si1 C12 H12A 108.9 . . ?
Si1 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
C13 C12 Si1 113.3(5) . . ?
C13 C12 H12A 108.9 . . ?
C13 C12 H12B 108.9 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 107.7 . . ?
Si1 C14 H14B 107.7 . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 Si1 118.3(6) . . ?
C15 C14 H14A 107.7 . . ?
C15 C14 H14B 107.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N1 C16 O7 110.5(3) . . ?
O6 C16 N1 126.1(3) . . ?
O6 C16 O7 123.4(3) . . ?
O7 C17 H17A 109.1 . . ?
O7 C17 H17B 109.1 . . ?
O7 C17 C18 112.6(3) . . ?
H17A C17 H17B 107.8 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C19 C18 C17 121.7(4) . . ?
C23 C18 C17 118.4(3) . . ?
C23 C18 C19 119.8(4) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 C18 119.7(5) . . ?
C20 C19 H19 120.2 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(6) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.9(5) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(6) . . ?
C23 C22 H22 120.4 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.5(5) . . ?
C22 C23 H23 119.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O6 0.88 2.00 2.808(4) 151.8 2_656

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
Si1 O5 C9 O4 -82.2(3) . . . . ?
Si1 O5 C9 C8 163.8(2) . . . . ?
C1 C2 C3 O1 105.8(4) . . . . ?
C1 C2 C3 C4 0.6(5) . . . . ?
O1 C2 C3 C4 -105.1(4) . . . . ?
O1 C3 C4 O4 72.3(3) . . . . ?
O1 C3 C4 C5 -46.6(4) . . . . ?
O1 C3 C4 C7 -172.1(3) . . . . ?
N1 C8 C9 O4 -162.9(3) . . . . ?
N1 C8 C9 O5 -43.5(4) . . . . ?
C2 C1 C6 O3 -41.5(5) . . . . ?
C2 C1 C6 C5 25.9(5) . . . . ?
C2 O1 C3 C4 112.5(3) . . . . ?
C2 C3 C4 O4 141.7(3) . . . . ?
C2 C3 C4 C5 22.8(5) . . . . ?
C2 C3 C4 C7 -102.7(4) . . . . ?
O2 C1 C2 O1 -146.9(4) . . . . ?
O2 C1 C2 C3 147.0(4) . . . . ?
O2 C1 C6 O3 145.8(4) . . . . ?
O2 C1 C6 C5 -146.9(4) . . . . ?
O3 C5 C6 C1 -107.5(4) . . . . ?
C3 O1 C2 C1 -107.0(3) . . . . ?
C3 C4 C5 O3 46.9(4) . . . . ?
C3 C4 C5 C6 -22.7(5) . . . . ?
C3 C4 C7 C8 -131.2(3) . . . . ?
O4 C4 C5 O3 -72.7(4) . . . . ?
O4 C4 C5 C6 -142.3(3) . . . . ?
O4 C4 C7 C8 -14.0(3) . . . . ?
C4 O4 C9 O5 -84.3(3) . . . . ?
C4 O4 C9 C8 33.4(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
C4 C5 C6 O3 106.8(4) . . . . ?
C4 C7 C8 N1 157.0(3) . . . . ?
C4 C7 C8 C9 32.7(3) . . . . ?
C5 O3 C6 C1 107.3(4) . . . . ?
C5 C4 C7 C8 101.3(3) . . . . ?
O5 Si1 C10 C11 171.6(5) . . . . ?
O5 Si1 C12 C13 -58.7(6) . . . . ?
C6 C1 C2 O1 40.4(5) . . . . ?
C6 C1 C2 C3 -25.7(5) . . . . ?
C6 O3 C5 C4 -111.3(4) . . . . ?
C7 C4 C5 O3 172.9(3) . . . . ?
C7 C4 C5 C6 103.3(4) . . . . ?
C7 C8 C9 O4 -40.7(3) . . . . ?
C7 C8 C9 O5 78.7(3) . . . . ?
O7 C17 C18 C19 8.0(5) . . . . ?
O7 C17 C18 C23 -174.9(4) . . . . ?
C8 N1 C16 O6 -2.5(6) . . . . ?
C8 N1 C16 O7 178.9(3) . . . . ?
C9 O4 C4 C3 107.0(3) . . . . ?
C9 O4 C4 C5 -129.7(3) . . . . ?
C9 O4 C4 C7 -12.3(3) . . . . ?
C10 Si1 O5 C9 88.7(3) . . . . ?
C10 Si1 C12 C13 60.5(6) . . . . ?
C12 Si1 O5 C9 -151.6(4) . . . . ?
C12 Si1 C10 C11 55.3(6) . . . . ?
C14 Si1 O5 C9 -28.4(4) . . . . ?
C14 Si1 C10 C11 -70.0(6) . . . . ?
C14 Si1 C12 C13 -178.5(5) . . . . ?
C16 N1 C8 C7 165.0(3) . . . . ?
C16 N1 C8 C9 -79.0(4) . . . . ?
C16 O7 C17 C18 85.2(4) . . . . ?
C17 O7 C16 N1 -173.4(3) . . . . ?
C17 O7 C16 O6 7.9(5) . . . . ?
C17 C18 C19 C20 176.4(5) . . . . ?
C17 C18 C23 C22 -177.2(6) . . . . ?
C18 C19 C20 C21 -1.1(10) . . . . ?
C19 C18 C23 C22 0.0(8) . . . . ?
C19 C20 C21 C22 3.5(13) . . . . ?
C20 C21 C22 C23 -4.1(13) . . . . ?
C21 C22 C23 C18 2.3(11) . . . . ?
C23 C18 C19 C20 -0.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_190518d
_database_code_depnum_ccdc_archive 'CCDC 1950968'
loop_
_audit_author_name
_audit_author_address
'Tao Xu'
;Ocean University of China
China
;
_audit_update_record             
;
2019-09-03 deposited with the CCDC.	2019-11-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        PMA-27
_chemical_name_common            PMA-27
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H47 N4 O9'
_chemical_formula_weight         787.87

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'
O O 0.0492 0.0322 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   8.7818(5)
_cell_length_b                   21.1435(13)
_cell_length_c                   10.5555(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.327(2)
_cell_angle_gamma                90.00
_cell_volume                     1958.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1390
_cell_measurement_theta_min      4.1660
_cell_measurement_theta_max      50.1050

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.336
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             834
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8315
_exptl_absorpt_correction_T_max  0.9273
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 8.1281
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6536
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.1044
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         4.18
_diffrn_reflns_theta_max         66.05
_reflns_number_total             4692
_reflns_number_gt                2805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0253P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00122(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(4)
_refine_ls_number_reflns         4692
_refine_ls_number_parameters     535
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1305
_refine_ls_wR_factor_gt          0.1146
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.3666(6) 0.2335(2) 0.9161(5) 0.0435(13) Uani 1 1 d . F .
N2 N 0.5148(6) 0.0986(3) 0.9174(5) 0.0534(15) Uani 1 1 d . . .
H2 H 0.5971 0.1051 0.8779 0.064 Uiso 1 1 calc R A 2
N3 N 0.3997(5) 0.2772(2) 0.7024(5) 0.0403(13) Uani 1 1 d . F .
N4 N 0.3188(6) 0.3393(3) 0.4776(5) 0.0512(15) Uani 1 1 d . . .
O1 O 0.1493(4) 0.1768(2) 0.8419(4) 0.0514(13) Uani 1 1 d . F .
O2 O -0.0154(5) 0.1526(2) 0.5895(5) 0.0584(14) Uani 1 1 d . F .
O3 O -0.1083(5) -0.0161(2) 0.6196(5) 0.0572(14) Uani 1 1 d . F .
H3 H -0.1642 -0.0316 0.5638 0.086 Uiso 1 1 calc R . .
O4 O -0.1742(4) 0.1244(2) 0.8108(4) 0.0514(12) Uani 1 1 d . F .
O5 O -0.4510(5) 0.0027(3) 0.6833(5) 0.0721(16) Uani 1 1 d . F .
O6 O 0.4614(5) 0.1887(2) 0.5954(4) 0.0538(13) Uani 1 1 d . F .
O7 O 0.2866(6) 0.4304(2) 0.5805(5) 0.0655(15) Uani 1 1 d . . .
O8 O 0.6781(5) 0.0557(3) 1.0539(5) 0.090(2) Uani 1 1 d . . .
O9 O 0.4339(6) 0.0574(4) 1.0973(6) 0.141(3) Uani 1 1 d . . .
C1 C 0.2950(7) 0.1738(3) 0.9150(7) 0.0467(17) Uani 1 1 d . . .
H1 H 0.2744 0.1622 1.0026 0.056 Uiso 1 1 calc R F .
C2 C 0.3755(7) 0.1195(3) 0.8547(6) 0.0456(16) Uani 1 1 d . F .
H2A H 0.4009 0.1331 0.7694 0.055 Uiso 1 1 calc R . .
C3 C 0.2434(7) 0.0710(3) 0.8389(7) 0.0492(18) Uani 1 1 d . . .
H3A H 0.2648 0.0393 0.7757 0.059 Uiso 1 1 calc R F .
H3B H 0.2235 0.0503 0.9185 0.059 Uiso 1 1 calc R . .
C4 C 0.1097(6) 0.1141(3) 0.7947(6) 0.0399(15) Uani 1 1 d . F .
C5 C 0.1068(7) 0.1173(3) 0.6529(6) 0.0496(17) Uani 1 1 d . . .
H5 H 0.2063 0.1198 0.6145 0.060 Uiso 1 1 calc R F .
C6 C -0.0150(7) 0.0843(3) 0.5771(6) 0.0465(17) Uani 1 1 d . F .
H6 H 0.0158 0.0686 0.4946 0.056 Uiso 1 1 calc R . .
C7 C -0.1438(7) 0.0486(3) 0.6335(6) 0.0386(15) Uani 1 1 d . . .
C8 C -0.1532(6) 0.0600(3) 0.7733(6) 0.0434(16) Uani 1 1 d . F .
H8 H -0.2116 0.0286 0.8194 0.052 Uiso 1 1 calc R . .
C9 C -0.0346(7) 0.0925(3) 0.8477(6) 0.0446(16) Uani 1 1 d . . .
H9 H -0.0263 0.0799 0.9371 0.054 Uiso 1 1 calc R F .
C10 C -0.2922(7) 0.0685(3) 0.5607(6) 0.0521(18) Uani 1 1 d . F .
H10A H -0.3115 0.1126 0.5799 0.063 Uiso 1 1 calc R . .
H10B H -0.2748 0.0659 0.4706 0.063 Uiso 1 1 calc R . .
C11 C -0.4351(8) 0.0313(3) 0.5861(7) 0.0523(19) Uani 1 1 d . . .
C12 C -0.5577(7) 0.0366(4) 0.4860(7) 0.073(3) Uani 1 1 d . F .
H12A H -0.5355 0.0092 0.4166 0.109 Uiso 1 1 calc R . .
H12B H -0.5639 0.0795 0.4564 0.109 Uiso 1 1 calc R . .
H12C H -0.6532 0.0246 0.5200 0.109 Uiso 1 1 calc R . .
C13 C 0.4691(7) 0.2580(3) 0.8251(6) 0.0452(17) Uani 1 1 d . . .
H13 H 0.5537 0.2286 0.8133 0.054 Uiso 1 1 calc R F .
C14 C 0.5282(7) 0.3215(3) 0.8842(6) 0.0481(17) Uani 1 1 d . D .
C15 C 0.4155(7) 0.3329(3) 0.9879(6) 0.0471(17) Uani 1 1 d . . .
C16 C 0.3230(7) 0.2805(3) 0.9981(6) 0.0447(17) Uani 1 1 d . F .
C17 C 0.2000(7) 0.2802(4) 1.0779(7) 0.0550(19) Uani 1 1 d . . .
H17 H 0.1346 0.2457 1.0813 0.066 Uiso 1 1 calc R F .
C18 C 0.1799(9) 0.3326(4) 1.1504(7) 0.065(2) Uani 1 1 d . F .
H18 H 0.1008 0.3323 1.2063 0.078 Uiso 1 1 calc R . .
C19 C 0.2662(10) 0.3841(4) 1.1465(8) 0.076(3) Uani 1 1 d . . .
H19 H 0.2480 0.4186 1.1985 0.091 Uiso 1 1 calc R F .
C20 C 0.3865(9) 0.3854(3) 1.0612(7) 0.063(2) Uani 1 1 d . F .
H20 H 0.4459 0.4216 1.0544 0.076 Uiso 1 1 calc R . .
C21 C 0.4113(7) 0.2435(3) 0.5960(6) 0.0436(17) Uani 1 1 d . . .
C22 C 0.3621(7) 0.2719(3) 0.4721(6) 0.0476(17) Uani 1 1 d . E .
H22 H 0.2710 0.2487 0.4420 0.057 Uiso 1 1 calc R B 2
C23 C 0.3204(7) 0.3733(4) 0.5824(7) 0.0518(19) Uani 1 1 d . F .
C24 C 0.3612(7) 0.3436(3) 0.7074(6) 0.0447(17) Uani 1 1 d . . .
H24 H 0.2740 0.3482 0.7616 0.054 Uiso 1 1 calc R F .
C25 C 0.5010(7) 0.3702(3) 0.7786(7) 0.0529(18) Uani 1 1 d . D .
H25A H 0.4808 0.4118 0.8128 0.063 Uiso 1 1 calc R . .
H25B H 0.5874 0.3727 0.7244 0.063 Uiso 1 1 calc R . .
C26 C 0.7007(8) 0.3172(4) 0.9365(8) 0.065(2) Uani 1 1 d . . .
C27 C 0.8045(10) 0.2962(5) 0.8292(9) 0.086(3) Uani 1 1 d . C .
H27 H 0.7722 0.2657 0.7707 0.104 Uiso 0.511(15) 1 calc PR C 1
H27A H 0.8973 0.2788 0.8655 0.129 Uiso 0.489(15) 1 calc PR C 2
H27B H 0.8276 0.3321 0.7777 0.129 Uiso 0.489(15) 1 calc PR C 2
H27C H 0.7529 0.2648 0.7778 0.129 Uiso 0.489(15) 1 calc PR C 2
C28 C 0.926(2) 0.3200(11) 0.823(2) 0.122(10) Uani 0.511(15) 1 d P C 1
H28A H 0.9566 0.3506 0.8824 0.146 Uiso 0.511(15) 1 calc PR C 1
H28B H 0.9901 0.3083 0.7597 0.146 Uiso 0.511(15) 1 calc PR C 1
C28' C 0.834(2) 0.3984(11) 1.086(2) 0.122(10) Uani 0.489(15) 1 d P C 2
H28C H 0.8738 0.3675 1.1400 0.146 Uiso 0.489(15) 1 calc PR C 2
H28D H 0.8534 0.4409 1.1022 0.146 Uiso 0.489(15) 1 calc PR C 2
C29 C 0.7510(9) 0.3824(4) 0.9869(10) 0.093(3) Uani 1 1 d . C .
H29A H 0.7071 0.3898 1.0674 0.140 Uiso 0.511(15) 1 calc PR C 1
H29B H 0.7173 0.4145 0.9279 0.140 Uiso 0.511(15) 1 calc PR C 1
H29C H 0.8601 0.3836 0.9970 0.140 Uiso 0.511(15) 1 calc PR C 1
H29 H 0.7157 0.4162 0.9377 0.112 Uiso 0.489(15) 1 calc PR C 2
C30 C 0.7142(8) 0.2668(4) 1.0401(8) 0.077(3) Uani 1 1 d . D 2
H30A H 0.8198 0.2591 1.0616 0.115 Uiso 1 1 calc R D 2
H30B H 0.6673 0.2283 1.0099 0.115 Uiso 1 1 calc R D 2
H30C H 0.6639 0.2813 1.1138 0.115 Uiso 1 1 calc R D 2
C31 C 0.4829(7) 0.2627(4) 0.3712(6) 0.059(2) Uani 1 1 d . E 2
H31A H 0.5027 0.2178 0.3619 0.070 Uiso 1 1 calc R E 2
H31B H 0.4420 0.2783 0.2903 0.070 Uiso 1 1 calc R E 2
C32 C 0.6328(8) 0.2965(4) 0.4036(7) 0.0555(19) Uani 1 1 d . E 2
C33 C 0.7511(8) 0.2643(4) 0.4630(8) 0.071(2) Uani 1 1 d . E 2
H33 H 0.7399 0.2219 0.4845 0.085 Uiso 1 1 calc R E 2
C34 C 0.8881(9) 0.2954(4) 0.4908(9) 0.088(3) Uani 1 1 d . E 2
H34 H 0.9686 0.2733 0.5298 0.106 Uiso 1 1 calc R E 2
C35 C 0.9060(9) 0.3568(4) 0.4623(10) 0.085(3) Uani 1 1 d . E 2
H35 H 0.9982 0.3770 0.4813 0.102 Uiso 1 1 calc R E 2
C36 C 0.7888(10) 0.3889(4) 0.4057(10) 0.094(3) Uani 1 1 d . E 2
H36 H 0.7990 0.4317 0.3883 0.113 Uiso 1 1 calc R E 2
C37 C 0.6524(9) 0.3578(4) 0.3734(9) 0.077(3) Uani 1 1 d . E 2
H37 H 0.5741 0.3797 0.3306 0.092 Uiso 1 1 calc R E 2
C38 C 0.5305(8) 0.0709(4) 1.0276(7) 0.064(2) Uani 1 1 d . F 2
C39 C 0.7168(9) 0.0317(6) 1.1791(8) 0.117(4) Uani 1 1 d . F 2
H39A H 0.7239 -0.0141 1.1782 0.140 Uiso 1 1 calc R F 2
H39B H 0.6410 0.0442 1.2386 0.140 Uiso 1 1 calc R F 2
C40 C 0.8706(9) 0.0612(5) 1.2143(8) 0.072(2) Uani 1 1 d . F 2
C41 C 0.9997(10) 0.0258(5) 1.2170(8) 0.080(3) Uani 1 1 d . F 2
H41 H 0.9936 -0.0175 1.2019 0.096 Uiso 1 1 calc R F 2
C42 C 1.1395(10) 0.0535(6) 1.2421(10) 0.099(4) Uani 1 1 d . F 2
H42 H 1.2274 0.0290 1.2414 0.119 Uiso 1 1 calc R F 2
C43 C 1.1495(12) 0.1140(7) 1.2669(10) 0.111(4) Uani 1 1 d . F 2
H43 H 1.2443 0.1323 1.2845 0.133 Uiso 1 1 calc R F 2
C44 C 1.0195(14) 0.1507(5) 1.2671(9) 0.100(3) Uani 1 1 d . F 2
H44 H 1.0267 0.1937 1.2850 0.119 Uiso 1 1 calc R F 2
C45 C 0.8772(11) 0.1233(5) 1.2405(9) 0.090(3) Uani 1 1 d . F 2
H45 H 0.7888 0.1476 1.2408 0.108 Uiso 1 1 calc R F 2


_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
N1 C16 1.383(7) . ?
N1 C1 1.410(8) . ?
N1 C13 1.439(7) . ?
N2 C38 1.304(8) . ?
N2 C2 1.437(7) . ?
N2 H2 0.8600 . ?
N3 C21 1.337(8) . ?
N3 C24 1.445(8) . ?
N3 C13 1.466(7) . ?
N4 C23 1.319(9) . ?
N4 C22 1.476(8) . ?
O1 C4 1.454(7) . ?
O1 C1 1.468(7) . ?
O2 C5 1.449(7) . ?
O2 C6 1.450(7) . ?
O3 C7 1.413(7) . ?
O3 H3 0.8200 . ?
O4 C8 1.432(7) . ?
O4 C9 1.440(7) . ?
O5 C11 1.204(8) . ?
O6 C21 1.240(7) . ?
O7 C23 1.243(7) . ?
O8 C38 1.353(8) . ?
O8 C39 1.444(8) . ?
O9 C38 1.180(8) . ?
C1 C2 1.503(8) . ?
C1 H1 0.9800 . ?
C2 C3 1.551(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.543(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C4 C9 1.478(8) . ?
C4 C5 1.498(8) . ?
C5 C6 1.483(8) . ?
C5 H5 0.9800 . ?
C6 C7 1.503(8) . ?
C6 H6 0.9800 . ?
C7 C8 1.501(8) . ?
C7 C10 1.544(8) . ?
C8 C9 1.451(8) . ?
C8 H8 0.9800 . ?
C9 H9 0.9800 . ?
C10 C11 1.515(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C11 C12 1.483(9) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.562(9) . ?
C13 H13 0.9800 . ?
C14 C15 1.524(9) . ?
C14 C25 1.529(8) . ?
C14 C26 1.594(8) . ?
C15 C16 1.380(8) . ?
C15 C20 1.383(9) . ?
C16 C17 1.396(9) . ?
C17 C18 1.362(10) . ?
C17 H17 0.9300 . ?
C18 C19 1.330(11) . ?
C18 H18 0.9300 . ?
C19 C20 1.415(11) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.487(9) . ?
C22 C31 1.546(8) . ?
C22 H22 0.9800 . ?
C23 C24 1.492(9) . ?
C24 C25 1.521(8) . ?
C24 H24 0.9800 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C30 1.527(10) . ?
C26 C29 1.537(11) . ?
C26 C27 1.547(12) . ?
C27 C28 1.18(2) . ?
C27 H27 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9300 . ?
C28 H28B 0.9300 . ?
C28' C29 1.291(19) . ?
C28' H28C 0.9300 . ?
C28' H28D 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C29 H29 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.525(9) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C37 1.347(9) . ?
C32 C33 1.373(10) . ?
C33 C34 1.392(10) . ?
C33 H33 0.9300 . ?
C34 C35 1.342(10) . ?
C34 H34 0.9300 . ?
C35 C36 1.351(10) . ?
C35 H35 0.9300 . ?
C36 C37 1.396(10) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C39 C40 1.520(10) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 C45 1.343(12) . ?
C40 C41 1.358(11) . ?
C41 C42 1.375(11) . ?
C41 H41 0.9300 . ?
C42 C43 1.309(14) . ?
C42 H42 0.9300 . ?
C43 C44 1.380(13) . ?
C43 H43 0.9300 . ?
C44 C45 1.395(12) . ?
C44 H44 0.9300 . ?
C45 H45 0.9300 . ?

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 N1 C1 120.9(5) . . ?
C16 N1 C13 110.8(5) . . ?
C1 N1 C13 127.4(6) . . ?
C38 N2 C2 127.3(6) . . ?
C38 N2 H2 116.4 . . ?
C2 N2 H2 116.4 . . ?
C21 N3 C24 125.0(6) . . ?
C21 N3 C13 123.4(5) . . ?
C24 N3 C13 109.1(5) . . ?
C23 N4 C22 124.4(6) . . ?
C4 O1 C1 109.3(4) . . ?
C5 O2 C6 61.5(4) . . ?
C7 O3 H3 109.5 . . ?
C8 O4 C9 60.7(4) . . ?
C38 O8 C39 117.3(6) . . ?
N1 C1 O1 110.1(5) . . ?
N1 C1 C2 118.0(6) . . ?
O1 C1 C2 103.0(5) . . ?
N1 C1 H1 108.4 . . ?
O1 C1 H1 108.4 . . ?
C2 C1 H1 108.4 . . ?
N2 C2 C1 116.5(5) . . ?
N2 C2 C3 117.7(6) . . ?
C1 C2 C3 100.8(5) . . ?
N2 C2 H2A 107.0 . . ?
C1 C2 H2A 107.0 . . ?
C3 C2 H2A 107.0 . . ?
C4 C3 C2 101.5(5) . . ?
C4 C3 H3A 111.5 . . ?
C2 C3 H3A 111.5 . . ?
C4 C3 H3B 111.5 . . ?
C2 C3 H3B 111.5 . . ?
H3A C3 H3B 109.3 . . ?
O1 C4 C9 110.4(5) . . ?
O1 C4 C5 107.2(5) . . ?
C9 C4 C5 114.3(5) . . ?
O1 C4 C3 105.4(5) . . ?
C9 C4 C3 110.9(6) . . ?
C5 C4 C3 108.1(5) . . ?
O2 C5 C6 59.2(4) . . ?
O2 C5 C4 117.9(5) . . ?
C6 C5 C4 120.1(6) . . ?
O2 C5 H5 115.9 . . ?
C6 C5 H5 115.9 . . ?
C4 C5 H5 115.9 . . ?
O2 C6 C5 59.2(4) . . ?
O2 C6 C7 117.3(6) . . ?
C5 C6 C7 124.0(6) . . ?
O2 C6 H6 114.9 . . ?
C5 C6 H6 114.9 . . ?
C7 C6 H6 114.9 . . ?
O3 C7 C8 106.2(5) . . ?
O3 C7 C6 105.8(5) . . ?
C8 C7 C6 112.4(5) . . ?
O3 C7 C10 113.4(5) . . ?
C8 C7 C10 111.5(5) . . ?
C6 C7 C10 107.4(5) . . ?
O4 C8 C9 59.9(4) . . ?
O4 C8 C7 115.9(6) . . ?
C9 C8 C7 122.8(5) . . ?
O4 C8 H8 115.5 . . ?
C9 C8 H8 115.5 . . ?
C7 C8 H8 115.5 . . ?
O4 C9 C8 59.4(4) . . ?
O4 C9 C4 119.1(5) . . ?
C8 C9 C4 123.3(6) . . ?
O4 C9 H9 114.6 . . ?
C8 C9 H9 114.6 . . ?
C4 C9 H9 114.6 . . ?
C11 C10 C7 117.3(6) . . ?
C11 C10 H10A 108.0 . . ?
C7 C10 H10A 108.0 . . ?
C11 C10 H10B 108.0 . . ?
C7 C10 H10B 108.0 . . ?
H10A C10 H10B 107.2 . . ?
O5 C11 C12 122.7(7) . . ?
O5 C11 C10 122.6(6) . . ?
C12 C11 C10 114.6(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 N3 116.2(5) . . ?
N1 C13 C14 104.5(5) . . ?
N3 C13 C14 103.5(5) . . ?
N1 C13 H13 110.7 . . ?
N3 C13 H13 110.7 . . ?
C14 C13 H13 110.7 . . ?
C15 C14 C25 109.3(6) . . ?
C15 C14 C13 102.0(5) . . ?
C25 C14 C13 104.4(5) . . ?
C15 C14 C26 113.3(6) . . ?
C25 C14 C26 114.2(6) . . ?
C13 C14 C26 112.6(5) . . ?
C16 C15 C20 118.6(7) . . ?
C16 C15 C14 109.3(6) . . ?
C20 C15 C14 131.9(7) . . ?
C15 C16 N1 110.5(6) . . ?
C15 C16 C17 121.6(7) . . ?
N1 C16 C17 127.9(6) . . ?
C18 C17 C16 117.1(7) . . ?
C18 C17 H17 121.5 . . ?
C16 C17 H17 121.5 . . ?
C19 C18 C17 124.2(8) . . ?
C19 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
C18 C19 C20 118.5(8) . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C15 C20 C19 120.0(8) . . ?
C15 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
O6 C21 N3 122.8(6) . . ?
O6 C21 C22 117.6(6) . . ?
N3 C21 C22 119.6(6) . . ?
N4 C22 C21 114.9(6) . . ?
N4 C22 C31 109.5(6) . . ?
C21 C22 C31 111.9(5) . . ?
N4 C22 H22 106.7 . . ?
C21 C22 H22 106.7 . . ?
C31 C22 H22 106.7 . . ?
O7 C23 N4 121.4(7) . . ?
O7 C23 C24 118.2(7) . . ?
N4 C23 C24 120.4(7) . . ?
N3 C24 C23 115.2(6) . . ?
N3 C24 C25 101.1(5) . . ?
C23 C24 C25 116.2(6) . . ?
N3 C24 H24 108.0 . . ?
C23 C24 H24 108.0 . . ?
C25 C24 H24 108.0 . . ?
C24 C25 C14 102.1(5) . . ?
C24 C25 H25A 111.3 . . ?
C14 C25 H25A 111.3 . . ?
C24 C25 H25B 111.3 . . ?
C14 C25 H25B 111.3 . . ?
H25A C25 H25B 109.2 . . ?
C30 C26 C29 111.4(7) . . ?
C30 C26 C27 107.1(7) . . ?
C29 C26 C27 109.9(7) . . ?
C30 C26 C14 109.5(6) . . ?
C29 C26 C14 108.9(6) . . ?
C27 C26 C14 110.1(6) . . ?
C28 C27 C26 118.4(14) . . ?
C28 C27 H27 120.8 . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27A 55.4 . . ?
C26 C27 H27A 109.5 . . ?
H27 C27 H27A 103.2 . . ?
C28 C27 H27B 54.7 . . ?
C26 C27 H27B 109.5 . . ?
H27 C27 H27B 103.8 . . ?
H27A C27 H27B 109.5 . . ?
C28 C27 H27C 132.1 . . ?
C26 C27 H27C 109.5 . . ?
H27 C27 H27C 11.3 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C27 C28 H28A 120.0 . . ?
C27 C28 H28B 120.0 . . ?
H28A C28 H28B 120.0 . . ?
C29 C28' H28C 120.0 . . ?
C29 C28' H28D 120.0 . . ?
H28C C28' H28D 120.0 . . ?
C28' C29 C26 131.3(14) . . ?
C28' C29 H29A 58.4 . . ?
C26 C29 H29A 109.5 . . ?
C28' C29 H29B 119.1 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28' C29 H29C 51.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28' C29 H29 114.4 . . ?
C26 C29 H29 114.4 . . ?
H29A C29 H29 103.3 . . ?
H29B C29 H29 6.5 . . ?
H29C C29 H29 110.5 . . ?
C26 C30 H30A 109.5 . . ?
C26 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C26 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C22 113.4(6) . . ?
C32 C31 H31A 108.9 . . ?
C22 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C22 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C37 C32 C33 119.0(8) . . ?
C37 C32 C31 121.0(7) . . ?
C33 C32 C31 120.0(7) . . ?
C32 C33 C34 119.5(8) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 H33 120.2 . . ?
C35 C34 C33 121.2(8) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.4(8) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.1(8) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C32 C37 C36 120.7(8) . . ?
C32 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
O9 C38 N2 127.7(7) . . ?
O9 C38 O8 121.5(8) . . ?
N2 C38 O8 110.8(6) . . ?
O8 C39 C40 104.7(7) . . ?
O8 C39 H39A 110.8 . . ?
C40 C39 H39A 110.8 . . ?
O8 C39 H39B 110.8 . . ?
C40 C39 H39B 110.8 . . ?
H39A C39 H39B 108.9 . . ?
C45 C40 C41 120.4(9) . . ?
C45 C40 C39 118.8(9) . . ?
C41 C40 C39 120.8(10) . . ?
C40 C41 C42 120.5(9) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C43 C42 C41 120.4(11) . . ?
C43 C42 H42 119.8 . . ?
C41 C42 H42 119.8 . . ?
C42 C43 C44 120.1(11) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.1(10) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C40 C45 C44 118.5(10) . . ?
C40 C45 H45 120.7 . . ?
C44 C45 H45 120.7 . . ?

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 N1 C1 O1 80.2(7) . . . . ?
C13 N1 C1 O1 -88.4(7) . . . . ?
C16 N1 C1 C2 -161.9(6) . . . . ?
C13 N1 C1 C2 29.4(9) . . . . ?
C4 O1 C1 N1 155.4(5) . . . . ?
C4 O1 C1 C2 28.7(7) . . . . ?
C38 N2 C2 C1 67.7(10) . . . . ?
C38 N2 C2 C3 -52.2(10) . . . . ?
N1 C1 C2 N2 67.0(8) . . . . ?
O1 C1 C2 N2 -171.5(5) . . . . ?
N1 C1 C2 C3 -164.4(6) . . . . ?
O1 C1 C2 C3 -42.9(6) . . . . ?
N2 C2 C3 C4 168.9(5) . . . . ?
C1 C2 C3 C4 41.1(6) . . . . ?
C1 O1 C4 C9 117.9(6) . . . . ?
C1 O1 C4 C5 -117.0(5) . . . . ?
C1 O1 C4 C3 -2.0(7) . . . . ?
C2 C3 C4 O1 -24.5(6) . . . . ?
C2 C3 C4 C9 -144.1(5) . . . . ?
C2 C3 C4 C5 89.9(6) . . . . ?
C6 O2 C5 C4 -110.2(7) . . . . ?
O1 C4 C5 O2 -70.1(7) . . . . ?
C9 C4 C5 O2 52.7(8) . . . . ?
C3 C4 C5 O2 176.7(5) . . . . ?
O1 C4 C5 C6 -138.8(6) . . . . ?
C9 C4 C5 C6 -16.1(9) . . . . ?
C3 C4 C5 C6 108.0(6) . . . . ?
C5 O2 C6 C7 115.2(6) . . . . ?
C4 C5 C6 O2 106.5(7) . . . . ?
O2 C5 C6 C7 -104.1(7) . . . . ?
C4 C5 C6 C7 2.4(10) . . . . ?
O2 C6 C7 O3 -174.3(5) . . . . ?
C5 C6 C7 O3 -104.6(7) . . . . ?
O2 C6 C7 C8 -58.9(7) . . . . ?
C5 C6 C7 C8 10.9(9) . . . . ?
O2 C6 C7 C10 64.2(7) . . . . ?
C5 C6 C7 C10 133.9(6) . . . . ?
C9 O4 C8 C7 -114.5(6) . . . . ?
O3 C7 C8 O4 174.4(4) . . . . ?
C6 C7 C8 O4 59.1(7) . . . . ?
C10 C7 C8 O4 -61.6(7) . . . . ?
O3 C7 C8 C9 104.8(7) . . . . ?
C6 C7 C8 C9 -10.4(9) . . . . ?
C10 C7 C8 C9 -131.1(6) . . . . ?
C8 O4 C9 C4 113.6(7) . . . . ?
C7 C8 C9 O4 103.2(7) . . . . ?
O4 C8 C9 C4 -106.7(7) . . . . ?
C7 C8 C9 C4 -3.5(10) . . . . ?
O1 C4 C9 O4 67.3(7) . . . . ?
C5 C4 C9 O4 -53.7(8) . . . . ?
C3 C4 C9 O4 -176.2(5) . . . . ?
O1 C4 C9 C8 137.9(6) . . . . ?
C5 C4 C9 C8 17.0(9) . . . . ?
C3 C4 C9 C8 -105.6(7) . . . . ?
O3 C7 C10 C11 54.0(8) . . . . ?
C8 C7 C10 C11 -65.8(7) . . . . ?
C6 C7 C10 C11 170.6(6) . . . . ?
C7 C10 C11 O5 24.3(10) . . . . ?
C7 C10 C11 C12 -159.9(6) . . . . ?
C16 N1 C13 N3 -95.5(7) . . . . ?
C1 N1 C13 N3 74.1(8) . . . . ?
C16 N1 C13 C14 17.7(7) . . . . ?
C1 N1 C13 C14 -172.7(5) . . . . ?
C21 N3 C13 N1 -105.2(7) . . . . ?
C24 N3 C13 N1 91.9(7) . . . . ?
C21 N3 C13 C14 140.9(6) . . . . ?
C24 N3 C13 C14 -22.0(6) . . . . ?
N1 C13 C14 C15 -14.7(6) . . . . ?
N3 C13 C14 C15 107.4(5) . . . . ?
N1 C13 C14 C25 -128.5(6) . . . . ?
N3 C13 C14 C25 -6.5(7) . . . . ?
N1 C13 C14 C26 107.1(6) . . . . ?
N3 C13 C14 C26 -130.9(6) . . . . ?
C25 C14 C15 C16 117.6(6) . . . . ?
C13 C14 C15 C16 7.5(7) . . . . ?
C26 C14 C15 C16 -113.8(6) . . . . ?
C25 C14 C15 C20 -57.2(9) . . . . ?
C13 C14 C15 C20 -167.2(7) . . . . ?
C26 C14 C15 C20 71.5(9) . . . . ?
C20 C15 C16 N1 178.5(6) . . . . ?
C14 C15 C16 N1 3.0(7) . . . . ?
C20 C15 C16 C17 1.5(10) . . . . ?
C14 C15 C16 C17 -174.1(6) . . . . ?
C1 N1 C16 C15 176.0(5) . . . . ?
C13 N1 C16 C15 -13.6(7) . . . . ?
C1 N1 C16 C17 -7.2(10) . . . . ?
C13 N1 C16 C17 163.2(7) . . . . ?
C15 C16 C17 C18 -3.4(10) . . . . ?
N1 C16 C17 C18 -179.9(7) . . . . ?
C16 C17 C18 C19 2.4(12) . . . . ?
C17 C18 C19 C20 0.4(13) . . . . ?
C16 C15 C20 C19 1.5(11) . . . . ?
C14 C15 C20 C19 175.8(7) . . . . ?
C18 C19 C20 C15 -2.5(12) . . . . ?
C24 N3 C21 O6 171.5(6) . . . . ?
C13 N3 C21 O6 11.3(9) . . . . ?
C24 N3 C21 C22 -8.8(9) . . . . ?
C13 N3 C21 C22 -168.9(5) . . . . ?
C23 N4 C22 C21 -0.7(9) . . . . ?
C23 N4 C22 C31 -127.5(6) . . . . ?
O6 C21 C22 N4 -173.9(5) . . . . ?
N3 C21 C22 N4 6.3(8) . . . . ?
O6 C21 C22 C31 -48.3(8) . . . . ?
N3 C21 C22 C31 132.0(6) . . . . ?
C22 N4 C23 O7 178.0(6) . . . . ?
C22 N4 C23 C24 -2.8(9) . . . . ?
C21 N3 C24 C23 5.0(9) . . . . ?
C13 N3 C24 C23 167.6(5) . . . . ?
C21 N3 C24 C25 -121.0(6) . . . . ?
C13 N3 C24 C25 41.5(6) . . . . ?
O7 C23 C24 N3 -179.8(6) . . . . ?
N4 C23 C24 N3 1.0(9) . . . . ?
O7 C23 C24 C25 -61.9(9) . . . . ?
N4 C23 C24 C25 118.9(7) . . . . ?
N3 C24 C25 C14 -43.4(7) . . . . ?
C23 C24 C25 C14 -168.8(6) . . . . ?
C15 C14 C25 C24 -78.1(6) . . . . ?
C13 C14 C25 C24 30.4(7) . . . . ?
C26 C14 C25 C24 153.8(6) . . . . ?
C15 C14 C26 C30 54.5(9) . . . . ?
C25 C14 C26 C30 -179.4(7) . . . . ?
C13 C14 C26 C30 -60.6(8) . . . . ?
C15 C14 C26 C29 -67.5(9) . . . . ?
C25 C14 C26 C29 58.6(9) . . . . ?
C13 C14 C26 C29 177.4(7) . . . . ?
C15 C14 C26 C27 172.0(7) . . . . ?
C25 C14 C26 C27 -61.9(9) . . . . ?
C13 C14 C26 C27 56.8(8) . . . . ?
C30 C26 C27 C28 -100.3(15) . . . . ?
C29 C26 C27 C28 20.8(17) . . . . ?
C14 C26 C27 C28 140.7(15) . . . . ?
C30 C26 C29 C28' 19.4(19) . . . . ?
C27 C26 C29 C28' -99.1(17) . . . . ?
C14 C26 C29 C28' 140.2(16) . . . . ?
N4 C22 C31 C32 64.5(8) . . . . ?
C21 C22 C31 C32 -64.0(8) . . . . ?
C22 C31 C32 C37 -85.3(9) . . . . ?
C22 C31 C32 C33 95.6(9) . . . . ?
C37 C32 C33 C34 0.1(13) . . . . ?
C31 C32 C33 C34 179.2(7) . . . . ?
C32 C33 C34 C35 1.0(15) . . . . ?
C33 C34 C35 C36 0.1(16) . . . . ?
C34 C35 C36 C37 -2.2(16) . . . . ?
C33 C32 C37 C36 -2.2(14) . . . . ?
C31 C32 C37 C36 178.7(8) . . . . ?
C35 C36 C37 C32 3.3(15) . . . . ?
C2 N2 C38 O9 0.1(16) . . . . ?
C2 N2 C38 O8 177.6(6) . . . . ?
C39 O8 C38 O9 -9.6(14) . . . . ?
C39 O8 C38 N2 172.7(8) . . . . ?
C38 O8 C39 C40 -141.3(8) . . . . ?
O8 C39 C40 C45 71.3(11) . . . . ?
O8 C39 C40 C41 -107.4(10) . . . . ?
C45 C40 C41 C42 -2.4(14) . . . . ?
C39 C40 C41 C42 176.4(8) . . . . ?
C40 C41 C42 C43 1.8(16) . . . . ?
C41 C42 C43 C44 -0.5(19) . . . . ?
C42 C43 C44 C45 -0.2(18) . . . . ?
C41 C40 C45 C44 1.6(14) . . . . ?
C39 C40 C45 C44 -177.1(8) . . . . ?
C43 C44 C45 C40 -0.4(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        66.05
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.286
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.047
