# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_shelxl
_audit_block_doi                 10.5517/ccdc.csd.cc1p95nt
_database_code_depnum_ccdc_archive 'CCDC 1557956'
_audit_update_record             
;
2017-06-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 N2 O6'
_chemical_formula_weight         518.59

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   11.13730(10)
_cell_length_b                   24.0612(2)
_cell_length_c                   11.22560(10)
_cell_angle_alpha                90
_cell_angle_beta                 112.9450(10)
_cell_angle_gamma                90
_cell_volume                     2770.19(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    15648
_cell_measurement_theta_min      4.3150
_cell_measurement_theta_max      71.2110

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    0.706
_shelx_estimated_absorpt_T_min   0.849
_shelx_estimated_absorpt_T_max   0.889
_exptl_absorpt_correction_T_min  0.74308
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.2169
_diffrn_reflns_number            24796
_diffrn_reflns_av_unetI/netI     0.0112
_diffrn_reflns_av_R_equivalents  0.0196
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.674
_diffrn_reflns_theta_max         71.338
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             5269
_reflns_number_gt                4877
_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       'CrysAlisPro (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (L. J. Farrugia, 2001)'
_computing_publication_material  SHELXL-97

_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)+(0.0648P)²+0.7183P] 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
_refine_ls_extinction_coef       0.00141(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         5269
_refine_ls_number_parameters     354
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0460
_refine_ls_wR_factor_ref         0.1273
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O6 O 0.14931(10) 0.50620(4) 0.73371(10) 0.0487(3) Uani 1 1 d . . . . .
O4 O 0.22974(12) 0.39254(5) 0.84394(12) 0.0612(3) Uani 1 1 d . . . . .
O1 O 0.35442(12) 0.40105(5) 0.45352(10) 0.0617(3) Uani 1 1 d . . . . .
N2 N 0.52271(11) 0.44551(5) 0.72149(11) 0.0426(3) Uani 1 1 d . . . . .
O5 O 0.31145(12) 0.55893(5) 0.87184(13) 0.0691(4) Uani 1 1 d . . . . .
N1 N 0.41551(12) 0.31716(5) 0.56606(12) 0.0508(3) Uani 1 1 d . . . . .
O3 O 0.14829(14) 0.35594(6) 0.64596(14) 0.0790(4) Uani 1 1 d . . . . .
C10 C 0.35710(13) 0.47952(5) 0.76971(12) 0.0389(3) Uani 1 1 d . . . . .
C9 C 0.30221(12) 0.42896(5) 0.68745(12) 0.0387(3) Uani 1 1 d . . . . .
H9 H 0.2525 0.4418 0.5989 0.046 Uiso 1 1 calc R U . . .
C11 C 0.48166(13) 0.48696(5) 0.78294(13) 0.0404(3) Uani 1 1 d . . . . .
C12 C 0.27535(14) 0.51925(5) 0.80041(13) 0.0434(3) Uani 1 1 d . . . . .
C6 C 0.47266(13) 0.34934(5) 0.77446(13) 0.0415(3) Uani 1 1 d . . . . .
C24 C 0.69050(13) 0.40009(6) 0.65998(15) 0.0471(3) Uani 1 1 d . . . . .
C7 C 0.42786(13) 0.39948(5) 0.68850(12) 0.0394(3) Uani 1 1 d . . . . .
C8 C 0.39593(13) 0.37496(6) 0.55278(14) 0.0460(3) Uani 1 1 d . . . . .
C30 C 0.21705(14) 0.38897(6) 0.72227(15) 0.0481(3) Uani 1 1 d . . . . .
C1 C 0.46182(14) 0.30210(6) 0.70014(15) 0.0472(3) Uani 1 1 d . . . . .
O2 O 0.4156(2) 0.23070(6) 0.48860(16) 0.1066(6) Uani 1 1 d . . . . .
C5 C 0.52138(14) 0.34609(6) 0.90760(14) 0.0473(3) Uani 1 1 d . . . . .
H5 H 0.5300 0.3781 0.9566 0.057 Uiso 1 1 calc R U . . .
C23 C 0.66163(14) 0.43231(7) 0.76073(16) 0.0527(4) Uani 1 1 d . . . . .
H23A H 0.6905 0.4108 0.8401 0.063 Uiso 1 1 calc R U . . .
H23B H 0.7111 0.4667 0.7787 0.063 Uiso 1 1 calc R U . . .
C16 C 0.57000(16) 0.53453(6) 0.84424(17) 0.0558(4) Uani 1 1 d . . . . .
H16A H 0.6426 0.5216 0.9187 0.084 Uiso 1 1 calc R U . . .
H16B H 0.5231 0.5622 0.8703 0.084 Uiso 1 1 calc R U . . .
H16C H 0.6012 0.5504 0.7832 0.084 Uiso 1 1 calc R U . . .
C17 C 0.04114(15) 0.53766(7) 0.74457(16) 0.0529(4) Uani 1 1 d . . . . .
C4 C 0.55767(17) 0.29485(6) 0.96855(16) 0.0559(4) Uani 1 1 d . . . . .
C29 C 0.65567(16) 0.42020(7) 0.53505(17) 0.0574(4) Uani 1 1 d . . . . .
H29 H 0.6103 0.4535 0.5116 0.069 Uiso 1 1 calc R U . . .
C2 C 0.49585(18) 0.25057(6) 0.75840(19) 0.0638(5) Uani 1 1 d . . . . .
H2 H 0.4874 0.2186 0.7092 0.077 Uiso 1 1 calc R U . . .
C25 C 0.75865(18) 0.35071(7) 0.69248(18) 0.0623(4) Uani 1 1 d . . . . .
H25 H 0.7824 0.3363 0.7754 0.075 Uiso 1 1 calc R U . . .
C28 C 0.68752(19) 0.39139(8) 0.44556(18) 0.0674(5) Uani 1 1 d . . . . .
H28 H 0.6623 0.4050 0.3618 0.081 Uiso 1 1 calc R U . . .
C3 C 0.54285(19) 0.24805(7) 0.89193(19) 0.0656(5) Uani 1 1 d . . . . .
H3 H 0.5654 0.2136 0.9320 0.079 Uiso 1 1 calc R U . . .
C13 C 0.3976(2) 0.27935(8) 0.46528(19) 0.0717(5) Uani 1 1 d . . . . .
C27 C 0.7562(2) 0.34273(9) 0.4794(2) 0.0769(6) Uani 1 1 d . . . . .
H27 H 0.7786 0.3235 0.4191 0.092 Uiso 1 1 calc R U . . .
C15 C 0.6128(2) 0.29084(8) 1.11433(19) 0.0798(6) Uani 1 1 d . . . . .
H15A H 0.5881 0.3232 1.1495 0.120 Uiso 1 1 calc R U . . .
H15B H 0.7061 0.2886 1.1464 0.120 Uiso 1 1 calc R U . . .
H15C H 0.5791 0.2582 1.1397 0.120 Uiso 1 1 calc R U . . .
C26 C 0.7917(2) 0.32263(9) 0.6020(2) 0.0807(6) Uani 1 1 d . . . . .
H26 H 0.8387 0.2896 0.6251 0.097 Uiso 1 1 calc R U . . .
C19 C -0.07599(18) 0.50442(9) 0.6578(2) 0.0828(6) Uani 1 1 d . . . . .
H19A H -0.0775 0.5034 0.5717 0.124 Uiso 1 1 calc R U . . .
H19B H -0.1544 0.5216 0.6562 0.124 Uiso 1 1 calc R U . . .
H19C H -0.0702 0.4672 0.6905 0.124 Uiso 1 1 calc R U . . .
C20 C 0.0356(2) 0.59482(8) 0.6891(3) 0.0896(7) Uani 1 1 d . . . . .
H20A H 0.1064 0.6168 0.7468 0.134 Uiso 1 1 calc R U . . .
H20B H -0.0457 0.6121 0.6782 0.134 Uiso 1 1 calc R U . . .
H20C H 0.0427 0.5922 0.6067 0.134 Uiso 1 1 calc R U . . .
C18 C 0.0519(3) 0.53714(16) 0.8815(2) 0.1197(11) Uani 1 1 d . . . . .
H18A H 0.0670 0.4998 0.9142 0.180 Uiso 1 1 calc R U . . .
H18B H -0.0275 0.5509 0.8850 0.180 Uiso 1 1 calc R U . . .
H18C H 0.1233 0.5604 0.9333 0.180 Uiso 1 1 calc R U . . .
C14 C 0.3562(4) 0.30193(11) 0.3317(2) 0.1163(10) Uani 1 1 d . . . . .
H14A H 0.2747 0.3211 0.3089 0.174 Uiso 1 1 calc R U . . .
H14B H 0.3460 0.2719 0.2721 0.174 Uiso 1 1 calc R U . . .
H14C H 0.4212 0.3273 0.3279 0.174 Uiso 1 1 calc R U . . .
C21 C 0.1524(3) 0.35323(12) 0.8827(3) 0.1038(9) Uani 0.633(4) 1 d . . P A 2
H21A H 0.0611 0.3633 0.8416 0.125 Uiso 0.633(4) 1 calc R U P A 2
H21B H 0.1627 0.3164 0.8530 0.125 Uiso 0.633(4) 1 calc R U P A 2
C22 C 0.1880(6) 0.3522(2) 1.0126(4) 0.1249(18) Uani 0.633(4) 1 d . . P A 2
H22A H 0.1347 0.3260 1.0341 0.187 Uiso 0.633(4) 1 calc R U P A 2
H22B H 0.1766 0.3885 1.0421 0.187 Uiso 0.633(4) 1 calc R U P A 2
H22C H 0.2779 0.3414 1.0536 0.187 Uiso 0.633(4) 1 calc R U P A 2
C21' C 0.1524(3) 0.35323(12) 0.8827(3) 0.1038(9) Uani 0.367(4) 1 d . . P A 1
H21C H 0.1097 0.3732 0.9303 0.125 Uiso 0.367(4) 1 calc R U P A 1
H21D H 0.0848 0.3383 0.8053 0.125 Uiso 0.367(4) 1 calc R U P A 1
C22' C 0.2179(10) 0.3118(4) 0.9537(8) 0.1249(18) Uani 0.367(4) 1 d . . P A 1
H22D H 0.1595 0.2880 0.9743 0.187 Uiso 0.367(4) 1 calc R U P A 1
H22E H 0.2833 0.3260 1.0322 0.187 Uiso 0.367(4) 1 calc R U P A 1
H22F H 0.2589 0.2911 0.9069 0.187 Uiso 0.367(4) 1 calc R U P A 1


_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
O6 C12 1.3454(17) . ?
O6 C17 1.4676(17) . ?
O4 C30 1.320(2) . ?
O4 C21 1.455(2) . ?
O1 C8 1.2033(18) . ?
N2 C11 1.3875(18) . ?
N2 C23 1.4688(18) . ?
N2 C7 1.4748(17) . ?
O5 C12 1.2103(17) . ?
N1 C13 1.404(2) . ?
N1 C8 1.4065(19) . ?
N1 C1 1.434(2) . ?
O3 C30 1.2002(19) . ?
C10 C11 1.3483(19) . ?
C10 C12 1.4513(19) . ?
C10 C9 1.5053(17) . ?
C9 C30 1.5058(19) . ?
C9 C7 1.5649(18) . ?
C9 H9 0.9800 . ?
C11 C16 1.4912(19) . ?
C6 C5 1.379(2) . ?
C6 C1 1.3871(18) . ?
C6 C7 1.5033(18) . ?
C24 C25 1.380(2) . ?
C24 C29 1.388(2) . ?
C24 C23 1.506(2) . ?
C7 C8 1.5405(19) . ?
C1 C2 1.384(2) . ?
O2 C13 1.199(3) . ?
C5 C4 1.391(2) . ?
C5 H5 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.494(3) . ?
C17 C20 1.501(2) . ?
C17 C19 1.516(3) . ?
C4 C3 1.387(2) . ?
C4 C15 1.510(3) . ?
C29 C28 1.376(3) . ?
C29 H29 0.9300 . ?
C2 C3 1.383(3) . ?
C2 H2 0.9300 . ?
C25 C26 1.384(3) . ?
C25 H25 0.9300 . ?
C28 C27 1.369(3) . ?
C28 H28 0.9300 . ?
C3 H3 0.9300 . ?
C13 C14 1.489(3) . ?
C27 C26 1.364(3) . ?
C27 H27 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C26 H26 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C21 C22 1.354(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 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
C12 O6 C17 123.06(11) . . ?
C30 O4 C21 115.46(16) . . ?
C11 N2 C23 121.27(11) . . ?
C11 N2 C7 108.79(11) . . ?
C23 N2 C7 118.71(11) . . ?
C13 N1 C8 126.00(15) . . ?
C13 N1 C1 124.18(14) . . ?
C8 N1 C1 109.79(11) . . ?
C11 C10 C12 126.88(12) . . ?
C11 C10 C9 109.22(11) . . ?
C12 C10 C9 122.38(12) . . ?
C10 C9 C30 120.23(12) . . ?
C10 C9 C7 102.34(10) . . ?
C30 C9 C7 111.11(10) . . ?
C10 C9 H9 107.5 . . ?
C30 C9 H9 107.5 . . ?
C7 C9 H9 107.5 . . ?
C10 C11 N2 111.97(11) . . ?
C10 C11 C16 128.18(13) . . ?
N2 C11 C16 119.67(13) . . ?
O5 C12 O6 123.91(13) . . ?
O5 C12 C10 126.85(14) . . ?
O6 C12 C10 109.22(11) . . ?
C5 C6 C1 120.71(13) . . ?
C5 C6 C7 129.27(12) . . ?
C1 C6 C7 110.01(12) . . ?
C25 C24 C29 118.38(15) . . ?
C25 C24 C23 120.08(14) . . ?
C29 C24 C23 121.47(14) . . ?
N2 C7 C6 114.55(11) . . ?
N2 C7 C8 113.74(11) . . ?
C6 C7 C8 102.62(10) . . ?
N2 C7 C9 102.25(10) . . ?
C6 C7 C9 116.15(11) . . ?
C8 C7 C9 107.77(10) . . ?
O1 C8 N1 127.00(13) . . ?
O1 C8 C7 124.98(13) . . ?
N1 C8 C7 107.90(12) . . ?
O3 C30 O4 124.24(15) . . ?
O3 C30 C9 121.95(15) . . ?
O4 C30 C9 113.76(12) . . ?
C2 C1 C6 120.42(14) . . ?
C2 C1 N1 129.97(14) . . ?
C6 C1 N1 109.60(12) . . ?
C6 C5 C4 119.95(13) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
N2 C23 C24 113.24(12) . . ?
N2 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N2 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O6 C17 C18 109.98(15) . . ?
O6 C17 C20 109.88(14) . . ?
C18 C17 C20 114.1(2) . . ?
O6 C17 C19 101.72(13) . . ?
C18 C17 C19 111.1(2) . . ?
C20 C17 C19 109.32(17) . . ?
C3 C4 C5 118.23(15) . . ?
C3 C4 C15 121.31(15) . . ?
C5 C4 C15 120.46(15) . . ?
C28 C29 C24 120.79(16) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C3 C2 C1 118.01(15) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C24 C25 C26 120.16(16) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C28 C29 120.26(17) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C2 C3 C4 122.65(15) . . ?
C2 C3 H3 118.7 . . ?
C4 C3 H3 118.7 . . ?
O2 C13 N1 119.83(19) . . ?
O2 C13 C14 122.39(17) . . ?
N1 C13 C14 117.77(18) . . ?
C26 C27 C28 119.57(18) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C4 C15 H15A 109.5 . . ?
C4 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C4 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C27 C26 C25 120.83(17) . . ?
C27 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C22 C21 O4 112.0(3) . . ?
C22 C21 H21A 109.2 . . ?
O4 C21 H21A 109.2 . . ?
C22 C21 H21B 109.2 . . ?
O4 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
H22D C22' H22E 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 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
C11 C10 C9 C30 138.99(13) . . . . ?
C12 C10 C9 C30 -54.15(18) . . . . ?
C11 C10 C9 C7 15.34(14) . . . . ?
C12 C10 C9 C7 -177.81(12) . . . . ?
C12 C10 C11 N2 -168.06(12) . . . . ?
C9 C10 C11 N2 -1.96(15) . . . . ?
C12 C10 C11 C16 7.0(2) . . . . ?
C9 C10 C11 C16 173.14(14) . . . . ?
C23 N2 C11 C10 -156.77(13) . . . . ?
C7 N2 C11 C10 -13.60(15) . . . . ?
C23 N2 C11 C16 27.67(19) . . . . ?
C7 N2 C11 C16 170.84(12) . . . . ?
C17 O6 C12 O5 -2.6(2) . . . . ?
C17 O6 C12 C10 178.88(12) . . . . ?
C11 C10 C12 O5 -20.5(2) . . . . ?
C9 C10 C12 O5 175.08(15) . . . . ?
C11 C10 C12 O6 157.97(13) . . . . ?
C9 C10 C12 O6 -6.46(18) . . . . ?
C11 N2 C7 C6 -104.46(13) . . . . ?
C23 N2 C7 C6 39.80(17) . . . . ?
C11 N2 C7 C8 137.95(11) . . . . ?
C23 N2 C7 C8 -77.80(15) . . . . ?
C11 N2 C7 C9 22.05(13) . . . . ?
C23 N2 C7 C9 166.30(12) . . . . ?
C5 C6 C7 N2 52.0(2) . . . . ?
C1 C6 C7 N2 -126.65(13) . . . . ?
C5 C6 C7 C8 175.79(14) . . . . ?
C1 C6 C7 C8 -2.89(15) . . . . ?
C5 C6 C7 C9 -66.94(19) . . . . ?
C1 C6 C7 C9 114.39(13) . . . . ?
C10 C9 C7 N2 -21.84(12) . . . . ?
C30 C9 C7 N2 -151.39(11) . . . . ?
C10 C9 C7 C6 103.63(12) . . . . ?
C30 C9 C7 C6 -25.92(15) . . . . ?
C10 C9 C7 C8 -141.98(11) . . . . ?
C30 C9 C7 C8 88.46(13) . . . . ?
C13 N1 C8 O1 4.3(3) . . . . ?
C1 N1 C8 O1 -177.87(15) . . . . ?
C13 N1 C8 C7 -179.73(15) . . . . ?
C1 N1 C8 C7 -1.88(15) . . . . ?
N2 C7 C8 O1 -56.76(18) . . . . ?
C6 C7 C8 O1 178.93(14) . . . . ?
C9 C7 C8 O1 55.84(18) . . . . ?
N2 C7 C8 N1 127.15(12) . . . . ?
C6 C7 C8 N1 2.84(14) . . . . ?
C9 C7 C8 N1 -120.24(12) . . . . ?
C21 O4 C30 O3 -0.5(3) . . . . ?
C21 O4 C30 C9 -177.94(17) . . . . ?
C10 C9 C30 O3 162.73(14) . . . . ?
C7 C9 C30 O3 -77.93(18) . . . . ?
C10 C9 C30 O4 -19.77(18) . . . . ?
C7 C9 C30 O4 99.57(14) . . . . ?
C5 C6 C1 C2 2.1(2) . . . . ?
C7 C6 C1 C2 -179.08(14) . . . . ?
C5 C6 C1 N1 -176.88(13) . . . . ?
C7 C6 C1 N1 1.92(16) . . . . ?
C13 N1 C1 C2 -1.0(3) . . . . ?
C8 N1 C1 C2 -178.85(16) . . . . ?
C13 N1 C1 C6 177.92(15) . . . . ?
C8 N1 C1 C6 0.02(16) . . . . ?
C1 C6 C5 C4 -1.4(2) . . . . ?
C7 C6 C5 C4 -179.91(14) . . . . ?
C11 N2 C23 C24 -161.99(12) . . . . ?
C7 N2 C23 C24 58.33(17) . . . . ?
C25 C24 C23 N2 -126.61(16) . . . . ?
C29 C24 C23 N2 56.62(19) . . . . ?
C12 O6 C17 C18 -59.1(2) . . . . ?
C12 O6 C17 C20 67.4(2) . . . . ?
C12 O6 C17 C19 -176.89(14) . . . . ?
C6 C5 C4 C3 -0.2(2) . . . . ?
C6 C5 C4 C15 179.21(17) . . . . ?
C25 C24 C29 C28 0.4(2) . . . . ?
C23 C24 C29 C28 177.28(16) . . . . ?
C6 C1 C2 C3 -1.2(3) . . . . ?
N1 C1 C2 C3 177.56(16) . . . . ?
C29 C24 C25 C26 0.5(3) . . . . ?
C23 C24 C25 C26 -176.35(18) . . . . ?
C24 C29 C28 C27 -1.1(3) . . . . ?
C1 C2 C3 C4 -0.4(3) . . . . ?
C5 C4 C3 C2 1.1(3) . . . . ?
C15 C4 C3 C2 -178.30(19) . . . . ?
C8 N1 C13 O2 -178.85(19) . . . . ?
C1 N1 C13 O2 3.6(3) . . . . ?
C8 N1 C13 C14 1.1(3) . . . . ?
C1 N1 C13 C14 -176.5(2) . . . . ?
C29 C28 C27 C26 0.7(3) . . . . ?
C28 C27 C26 C25 0.2(4) . . . . ?
C24 C25 C26 C27 -0.9(3) . . . . ?
C30 O4 C21 C22 168.5(4) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.034

_shelxl_version_number           2013-4

