# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cyg378
_database_code_depnum_ccdc_archive 'CCDC 2061701'
loop_
_audit_author_name
_audit_author_address
'Wang Fangxin'
;nanyang technological university
Singapore
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H37 N O4 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         491.68

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.9594(4)
_cell_length_b                   15.0280(4)
_cell_length_c                   28.0269(11)
_cell_angle_alpha                90
_cell_angle_beta                 95.990(2)
_cell_angle_gamma                90
_cell_volume                     5428.5(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    8758
_cell_measurement_theta_min      2.4469
_cell_measurement_theta_max      30.1878
_cell_measurement_temperature    116.(2)

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_crystal_density_diffrn    1.203
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112

_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_T_max  0.97

_exptl_special_details           
;
;

_diffrn_ambient_temperature      116.(2)

_diffrn_source                   'fine-focus sealed tube'
_diffrn_source_type              'Bruker X8APEX'
_diffrn_source_power             1.50
_diffrn_source_current           30.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          X-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite

_diffrn_measurement_device       'APEX II CCD'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            66073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         32.71
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_limit_l_max       40

_refine_special_details          
;
;

_reflns_number_total             19913
_reflns_number_gt                12407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1052
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_gt          0.1248
_refine_ls_wR_factor_ref         0.1495
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_restrained_S_all      1.011
_refine_ls_number_reflns         19913
_refine_ls_number_parameters     649
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+1.2827P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'

_computing_data_collection       'APEX3 (Ver 2019.11, Bruker AXS Inc., 2020)'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX3 (Ver 2019.11,Bruker AXS Inc., 2020)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.77874(13) 1.06060(11) 0.53353(6) 0.0296(3) Uani d . . . 1 . .
H H1A 0.757997 1.036939 0.501369 0.044 Uiso calc U . R 1 . .
H H1B 0.850878 1.043994 0.543556 0.044 Uiso calc U . R 1 . .
H H1C 0.772462 1.125588 0.532998 0.044 Uiso calc U . R 1 . .
C C2 0.70969(12) 1.02276(9) 0.56820(6) 0.0224(3) Uani d . . . 1 . .
C C3 0.61932(12) 0.98125(9) 0.55293(6) 0.0217(3) Uani d . . . 1 . .
H H3 0.598344 0.976053 0.519542 0.026 Uiso calc U . R 1 . .
C C4 0.55612(11) 0.94565(9) 0.58649(5) 0.0184(3) Uani d . . . 1 . .
C C5 0.59078(11) 0.95284(9) 0.63630(5) 0.0182(3) Uani d . . . 1 . .
C C6 0.68803(11) 0.99924(9) 0.64771(6) 0.0204(3) Uani d . . . 1 . .
C C7 0.81979(13) 1.05111(12) 0.70622(7) 0.0333(4) Uani d . . . 1 . .
H H7A 0.873966 1.020441 0.690628 0.05 Uiso calc U . R 1 . .
H H7B 0.837793 1.050569 0.741063 0.05 Uiso calc U . R 1 . .
H H7C 0.814064 1.112765 0.694872 0.05 Uiso calc U . R 1 . .
C C8 0.61635(15) 0.84328(13) 0.73704(7) 0.0391(4) Uani d . . . 1 . .
H H8A 0.576296 0.788964 0.729185 0.059 Uiso calc U . R 1 . .
H H8B 0.630329 0.848818 0.771955 0.059 Uiso calc U . R 1 . .
H H8C 0.682156 0.840301 0.722768 0.059 Uiso calc U . R 1 . .
C C9 0.52967(11) 0.91416(9) 0.67012(5) 0.0188(3) Uani d . . . 1 . .
C C10 0.43672(11) 0.87297(9) 0.65351(5) 0.0184(3) Uani d . . . 1 . .
C C11 0.40277(11) 0.86840(9) 0.60425(5) 0.0184(3) Uani d . . . 1 . .
C C12 0.46175(11) 0.90284(9) 0.57090(5) 0.0205(3) Uani d . . . 1 . .
H H12 0.439359 0.897953 0.537632 0.025 Uiso calc U . R 1 . .
C C13 0.30079(11) 0.81976(10) 0.59545(5) 0.0219(3) Uani d . . . 1 . .
H H13A 0.310532 0.760196 0.581509 0.026 Uiso calc U . R 1 . .
H H13B 0.250723 0.853867 0.57346 0.026 Uiso calc U . R 1 . .
C C14 0.26317(11) 0.81201(10) 0.64538(5) 0.0207(3) Uani d . . . 1 . .
H H14 0.214776 0.863041 0.648438 0.025 Uiso calc U . R 1 . .
C C15 0.35917(11) 0.82997(9) 0.68109(5) 0.0208(3) Uani d . . . 1 . .
C C16 0.20307(10) 0.72760(10) 0.65601(6) 0.0203(3) Uani d . . . 1 . .
H H16 0.189595 0.728733 0.690487 0.024 Uiso calc U . R 1 . .
C C17 0.25894(10) 0.64214(9) 0.64669(6) 0.0200(3) Uani d . . . 1 . .
C C18 0.32804(12) 0.60547(10) 0.68260(6) 0.0275(3) Uani d . . . 1 . .
H H18 0.337566 0.63318 0.71321 0.033 Uiso calc U . R 1 . .
C C19 0.38345(12) 0.52869(11) 0.67432(7) 0.0330(4) Uani d . . . 1 . .
H H19 0.430383 0.504814 0.699373 0.04 Uiso calc U . R 1 . .
C C20 0.37135(12) 0.48655(10) 0.63022(7) 0.0306(4) Uani d . . . 1 . .
C C21 0.30061(13) 0.52231(10) 0.59463(7) 0.0288(3) Uani d . . . 1 . .
H H21 0.290129 0.493716 0.564286 0.035 Uiso calc U . R 1 . .
C C22 0.24504(12) 0.59883(10) 0.60250(6) 0.0244(3) Uani d . . . 1 . .
H H22 0.197143 0.621915 0.577595 0.029 Uiso calc U . R 1 . .
C C23 0.43205(14) 0.40367(12) 0.62108(9) 0.0454(5) Uani d . . . 1 . .
H H23A 0.494249 0.420009 0.605976 0.068 Uiso calc U . R 1 . .
H H23B 0.388826 0.363789 0.599755 0.068 Uiso calc U . R 1 . .
H H23C 0.452501 0.373397 0.651576 0.068 Uiso calc U . R 1 . .
C C24 0.00855(14) 0.84514(13) 0.69152(7) 0.0373(4) Uani d . . . 1 . .
H H24A 0.064959 0.834837 0.717031 0.056 Uiso calc U . R 1 . .
H H24B -0.05657 0.854208 0.705769 0.056 Uiso calc U . R 1 . .
H H24C 0.02404 0.89811 0.673161 0.056 Uiso calc U . R 1 . .
C C25 -0.03569(15) 0.64674(13) 0.68575(7) 0.0384(4) Uani d . . . 1 . .
H H25A -0.045519 0.595334 0.664239 0.058 Uiso calc U . R 1 . .
H H25B -0.099506 0.657527 0.700774 0.058 Uiso calc U . R 1 . .
H H25C 0.02147 0.63476 0.710651 0.058 Uiso calc U . R 1 . .
C C26 -0.10431(11) 0.76671(10) 0.59859(6) 0.0241(3) Uani d . . . 1 . .
C C27 -0.20868(12) 0.78701(13) 0.61815(7) 0.0347(4) Uani d . . . 1 . .
H H27A -0.200913 0.839205 0.63918 0.052 Uiso calc U . R 1 . .
H H27B -0.229859 0.735682 0.636371 0.052 Uiso calc U . R 1 . .
H H27C -0.261587 0.799044 0.591329 0.052 Uiso calc U . R 1 . .
C C28 -0.11649(14) 0.68433(12) 0.56609(7) 0.0345(4) Uani d . . . 1 . .
H H28A -0.167216 0.696804 0.538469 0.052 Uiso calc U . R 1 . .
H H28B -0.140583 0.634005 0.584212 0.052 Uiso calc U . R 1 . .
H H28C -0.049449 0.669585 0.554845 0.052 Uiso calc U . R 1 . .
C C29 -0.07310(14) 0.84695(12) 0.56934(7) 0.0349(4) Uani d . . . 1 . .
H H29A -0.006408 0.834888 0.557061 0.052 Uiso calc U . R 1 . .
H H29B -0.066732 0.89982 0.589908 0.052 Uiso calc U . R 1 . .
H H29C -0.126238 0.857333 0.542399 0.052 Uiso calc U . R 1 . .
C C30 0.77422(16) 0.98898(13) 0.25929(7) 0.0402(4) Uani d . . . 1 . .
H H30A 0.745225 0.968904 0.227417 0.06 Uiso calc U . R 1 . .
H H30B 0.847252 0.971239 0.264858 0.06 Uiso calc U . R 1 . .
H H30C 0.769005 1.053923 0.261162 0.06 Uiso calc U . R 1 . .
C C31 0.71497(13) 0.94761(10) 0.29660(6) 0.0270(3) Uani d . . . 1 . .
C C32 0.62358(13) 0.90364(10) 0.28588(6) 0.0266(3) Uani d . . . 1 . .
H H32 0.595743 0.896908 0.253356 0.032 Uiso calc U . R 1 . .
C C33 0.56985(12) 0.86793(9) 0.32299(5) 0.0214(3) Uani d . . . 1 . .
C C34 0.61311(11) 0.87920(9) 0.37144(5) 0.0191(3) Uani d . . . 1 . .
C C35 0.71240(11) 0.92333(9) 0.37764(5) 0.0216(3) Uani d . . . 1 . .
C C36 0.86518(12) 0.96323(12) 0.42673(7) 0.0309(4) Uani d . . . 1 . .
H H36A 0.905894 0.931953 0.404389 0.046 Uiso calc U . R 1 . .
H H36B 0.897713 0.955096 0.459602 0.046 Uiso calc U . R 1 . .
H H36C 0.862536 1.026805 0.418914 0.046 Uiso calc U . R 1 . .
C C37 0.64359(14) 0.78919(12) 0.48008(6) 0.0347(4) Uani d . . . 1 . .
H H37A 0.59787 0.737093 0.477555 0.052 Uiso calc U . R 1 . .
H H37B 0.661156 0.804359 0.513963 0.052 Uiso calc U . R 1 . .
H H37C 0.707236 0.775697 0.465441 0.052 Uiso calc U . R 1 . .
C C38 0.55751(11) 0.84640(9) 0.40883(5) 0.0192(3) Uani d . . . 1 . .
C C39 0.46467(11) 0.80150(9) 0.39718(5) 0.0194(3) Uani d . . . 1 . .
C C40 0.42513(11) 0.78786(9) 0.34891(5) 0.0201(3) Uani d . . . 1 . .
C C41 0.47546(12) 0.82085(10) 0.31238(6) 0.0232(3) Uani d . . . 1 . .
H H41 0.447434 0.812348 0.28001 0.028 Uiso calc U . R 1 . .
C C42 0.32737(11) 0.73298(10) 0.34562(6) 0.0231(3) Uani d . . . 1 . .
H H42A 0.341351 0.670713 0.336707 0.028 Uiso calc U . R 1 . .
H H42B 0.273739 0.758224 0.321669 0.028 Uiso calc U . R 1 . .
C C43 0.29301(11) 0.73796(10) 0.39633(6) 0.0214(3) Uani d . . . 1 . .
H H43 0.245098 0.790152 0.396134 0.026 Uiso calc U . R 1 . .
C C44 0.39061(11) 0.76443(9) 0.42891(5) 0.0213(3) Uani d . . . 1 . .
C C45 0.23301(11) 0.65890(10) 0.41450(6) 0.0218(3) Uani d . . . 1 . .
H H45 0.21819 0.671729 0.448128 0.026 Uiso calc U . R 1 . .
C C46 0.28880(11) 0.57058(10) 0.41400(5) 0.0205(3) Uani d . . . 1 . .
C C47 0.34809(12) 0.53989(11) 0.45489(6) 0.0263(3) Uani d . . . 1 . .
H H47 0.351223 0.573459 0.48373 0.032 Uiso calc U . R 1 . .
C C48 0.40308(12) 0.46008(11) 0.45390(6) 0.0290(3) Uani d . . . 1 . .
H H48 0.441744 0.439357 0.482397 0.035 Uiso calc U . R 1 . .
C C49 0.40236(11) 0.41059(10) 0.41221(6) 0.0260(3) Uani d . . . 1 . .
C C50 0.34082(12) 0.44059(10) 0.37190(6) 0.0257(3) Uani d . . . 1 . .
H H50 0.33766 0.40698 0.34308 0.031 Uiso calc U . R 1 . .
C C51 0.28371(12) 0.51876(10) 0.37283(6) 0.0241(3) Uani d . . . 1 . .
H H51 0.240755 0.536909 0.344989 0.029 Uiso calc U . R 1 . .
C C52 0.46752(13) 0.32778(11) 0.41016(8) 0.0349(4) Uani d . . . 1 . .
H H52A 0.424738 0.279479 0.395258 0.052 Uiso calc U . R 1 . .
H H52B 0.494827 0.310425 0.442755 0.052 Uiso calc U . R 1 . .
H H52C 0.525315 0.339641 0.391138 0.052 Uiso calc U . R 1 . .
C C53 0.02152(14) 0.75326(13) 0.44918(7) 0.0393(4) Uani d . . . 1 . .
H H53A 0.072291 0.741047 0.47682 0.059 Uiso calc U . R 1 . .
H H53B -0.047727 0.758901 0.459958 0.059 Uiso calc U . R 1 . .
H H53C 0.039843 0.808831 0.433821 0.059 Uiso calc U . R 1 . .
C C54 -0.00666(16) 0.55489(14) 0.43623(8) 0.0453(5) Uani d . . . 1 . .
H H54A -0.011047 0.505816 0.413085 0.068 Uiso calc U . R 1 . .
H H54B -0.072839 0.56057 0.44999 0.068 Uiso calc U . R 1 . .
H H54C 0.048878 0.542778 0.461891 0.068 Uiso calc U . R 1 . .
C C55 -0.07209(11) 0.68211(10) 0.35091(6) 0.0250(3) Uani d . . . 1 . .
C C56 -0.17902(12) 0.70492(13) 0.36689(8) 0.0376(4) Uani d . . . 1 . .
H H56A -0.228477 0.715551 0.338565 0.056 Uiso calc U . R 1 . .
H H56B -0.173322 0.75853 0.386899 0.056 Uiso calc U . R 1 . .
H H56C -0.20335 0.655201 0.385381 0.056 Uiso calc U . R 1 . .
C C57 -0.08348(15) 0.59939(13) 0.31856(7) 0.0388(4) Uani d . . . 1 . .
H H57A -0.111654 0.550113 0.336089 0.058 Uiso calc U . R 1 . .
H H57B -0.015386 0.582592 0.309155 0.058 Uiso calc U . R 1 . .
H H57C -0.130654 0.612694 0.289807 0.058 Uiso calc U . R 1 . .
C C58 -0.03441(15) 0.76071(13) 0.32238(7) 0.0389(4) Uani d . . . 1 . .
H H58A -0.086451 0.774544 0.295478 0.058 Uiso calc U . R 1 . .
H H58B 0.031257 0.744994 0.310063 0.058 Uiso calc U . R 1 . .
H H58C -0.023964 0.812788 0.343372 0.058 Uiso calc U . R 1 . .
N N1 0.74398(10) 1.03246(8) 0.61599(5) 0.0228(3) Uani d . . . 1 . .
N N2 0.75986(10) 0.95613(8) 0.34294(5) 0.0250(3) Uani d . . . 1 . .
O O1 0.72232(8) 1.00644(7) 0.69465(4) 0.0277(2) Uani d . . . 1 . .
O O2 0.55833(8) 0.91888(7) 0.71836(4) 0.0252(2) Uani d . . . 1 . .
O O3 0.36544(9) 0.81303(8) 0.72364(4) 0.0288(2) Uani d . . . 1 . .
O O4 0.10540(8) 0.73103(7) 0.62687(4) 0.0241(2) Uani d . . . 1 . .
O O5 0.76157(8) 0.92777(7) 0.42275(4) 0.0263(2) Uani d . . . 1 . .
O O6 0.59192(8) 0.86264(7) 0.45574(4) 0.0240(2) Uani d . . . 1 . .
O O7 0.40067(9) 0.75781(8) 0.47229(4) 0.0297(3) Uani d . . . 1 . .
O O8 0.13627(8) 0.65449(8) 0.38462(4) 0.0251(2) Uani d . . . 1 . .
Si Si1 -0.00438(3) 0.74658(3) 0.65078(2) 0.02134(9) Uani d . . . 1 . .
Si Si2 0.02181(3) 0.66020(3) 0.40537(2) 0.02136(9) Uani d . . . 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.500(2) ?
C2 C3 . 1.356(2) ?
C2 N1 . 1.374(2) ?
C3 C4 . 1.415(2) ?
C4 C12 . 1.410(2) ?
C4 C5 . 1.425(2) ?
C5 C9 . 1.421(2) ?
C5 C6 . 1.447(2) ?
C6 N1 . 1.304(2) ?
C6 O1 . 1.3482(18) ?
C7 O1 . 1.4374(19) ?
C8 O2 . 1.431(2) ?
C9 O2 . 1.3658(17) ?
C9 C10 . 1.391(2) ?
C10 C11 . 1.406(2) ?
C10 C15 . 1.479(2) ?
C11 C12 . 1.369(2) ?
C11 C13 . 1.508(2) ?
C13 C14 . 1.534(2) ?
C14 C16 . 1.534(2) ?
C14 C15 . 1.537(2) ?
C15 O3 . 1.2139(18) ?
C16 O4 . 1.4339(16) ?
C16 C17 . 1.510(2) ?
C17 C18 . 1.389(2) ?
C17 C22 . 1.394(2) ?
C18 C19 . 1.391(2) ?
C19 C20 . 1.383(3) ?
C20 C21 . 1.390(2) ?
C20 C23 . 1.509(2) ?
C21 C22 . 1.387(2) ?
C24 Si1 . 1.8671(18) ?
C25 Si1 . 1.8599(18) ?
C26 C28 . 1.535(2) ?
C26 C29 . 1.536(2) ?
C26 C27 . 1.542(2) ?
C26 Si1 . 1.8741(16) ?
C30 C31 . 1.496(2) ?
C31 C32 . 1.362(2) ?
C31 N2 . 1.373(2) ?
C32 C33 . 1.416(2) ?
C33 C41 . 1.418(2) ?
C33 C34 . 1.424(2) ?
C34 C38 . 1.421(2) ?
C34 C35 . 1.442(2) ?
C35 N2 . 1.301(2) ?
C35 O5 . 1.3567(18) ?
C36 O5 . 1.4381(19) ?
C37 O6 . 1.4272(19) ?
C38 O6 . 1.3655(17) ?
C38 C39 . 1.388(2) ?
C39 C40 . 1.411(2) ?
C39 C44 . 1.483(2) ?
C40 C41 . 1.363(2) ?
C40 C42 . 1.506(2) ?
C42 C43 . 1.535(2) ?
C43 C44 . 1.533(2) ?
C43 C45 . 1.536(2) ?
C44 O7 . 1.2134(18) ?
C45 O8 . 1.4348(17) ?
C45 C46 . 1.512(2) ?
C46 C51 . 1.388(2) ?
C46 C47 . 1.390(2) ?
C47 C48 . 1.397(2) ?
C48 C49 . 1.384(2) ?
C49 C50 . 1.388(2) ?
C49 C52 . 1.508(2) ?
C50 C51 . 1.390(2) ?
C53 Si2 . 1.8611(18) ?
C54 Si2 . 1.8589(19) ?
C55 C58 . 1.535(2) ?
C55 C57 . 1.537(2) ?
C55 C56 . 1.539(2) ?
C55 Si2 . 1.8792(16) ?
O4 Si1 . 1.6512(11) ?
O8 Si2 . 1.6510(11) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C2 N1 . . 122.49(14) ?
C3 C2 C1 . . 121.58(15) ?
N1 C2 C1 . . 115.92(14) ?
C2 C3 C4 . . 120.31(14) ?
C12 C4 C3 . . 120.66(14) ?
C12 C4 C5 . . 120.83(13) ?
C3 C4 C5 . . 118.50(13) ?
C9 C5 C4 . . 118.79(12) ?
C9 C5 C6 . . 125.66(13) ?
C4 C5 C6 . . 115.55(13) ?
N1 C6 O1 . . 118.98(13) ?
N1 C6 C5 . . 124.58(14) ?
O1 C6 C5 . . 116.43(13) ?
O2 C9 C10 . . 119.42(13) ?
O2 C9 C5 . . 121.73(12) ?
C10 C9 C5 . . 118.82(13) ?
C9 C10 C11 . . 121.46(13) ?
C9 C10 C15 . . 129.16(13) ?
C11 C10 C15 . . 109.37(12) ?
C12 C11 C10 . . 120.79(13) ?
C12 C11 C13 . . 127.86(13) ?
C10 C11 C13 . . 111.31(13) ?
C11 C12 C4 . . 119.26(13) ?
C11 C13 C14 . . 104.13(12) ?
C13 C14 C16 . . 117.14(12) ?
C13 C14 C15 . . 105.54(12) ?
C16 C14 C15 . . 114.32(12) ?
O3 C15 C10 . . 128.73(14) ?
O3 C15 C14 . . 124.71(14) ?
C10 C15 C14 . . 106.53(12) ?
O4 C16 C17 . . 110.04(12) ?
O4 C16 C14 . . 107.19(11) ?
C17 C16 C14 . . 114.04(12) ?
C18 C17 C22 . . 118.18(14) ?
C18 C17 C16 . . 119.75(14) ?
C22 C17 C16 . . 122.06(13) ?
C17 C18 C19 . . 120.86(16) ?
C20 C19 C18 . . 121.09(15) ?
C19 C20 C21 . . 117.96(15) ?
C19 C20 C23 . . 121.14(17) ?
C21 C20 C23 . . 120.90(18) ?
C22 C21 C20 . . 121.39(16) ?
C21 C22 C17 . . 120.49(15) ?
C28 C26 C29 . . 109.44(15) ?
C28 C26 C27 . . 109.31(14) ?
C29 C26 C27 . . 108.91(13) ?
C28 C26 Si1 . . 110.65(11) ?
C29 C26 Si1 . . 110.14(11) ?
C27 C26 Si1 . . 108.35(12) ?
C32 C31 N2 . . 121.80(15) ?
C32 C31 C30 . . 123.05(16) ?
N2 C31 C30 . . 115.15(15) ?
C31 C32 C33 . . 120.30(15) ?
C32 C33 C41 . . 120.98(14) ?
C32 C33 C34 . . 118.71(14) ?
C41 C33 C34 . . 120.31(14) ?
C38 C34 C33 . . 118.85(13) ?
C38 C34 C35 . . 125.85(13) ?
C33 C34 C35 . . 115.29(13) ?
N2 C35 O5 . . 117.73(13) ?
N2 C35 C34 . . 124.73(14) ?
O5 C35 C34 . . 117.48(13) ?
O6 C38 C39 . . 120.08(13) ?
O6 C38 C34 . . 120.55(13) ?
C39 C38 C34 . . 119.28(13) ?
C38 C39 C40 . . 121.01(14) ?
C38 C39 C44 . . 129.84(13) ?
C40 C39 C44 . . 109.10(12) ?
C41 C40 C39 . . 120.86(14) ?
C41 C40 C42 . . 128.19(14) ?
C39 C40 C42 . . 110.93(13) ?
C40 C41 C33 . . 119.61(14) ?
C40 C42 C43 . . 103.88(12) ?
C44 C43 C42 . . 105.25(12) ?
C44 C43 C45 . . 114.72(12) ?
C42 C43 C45 . . 118.37(12) ?
O7 C44 C39 . . 128.53(14) ?
O7 C44 C43 . . 124.83(14) ?
C39 C44 C43 . . 106.60(12) ?
O8 C45 C46 . . 110.09(12) ?
O8 C45 C43 . . 106.50(12) ?
C46 C45 C43 . . 114.64(12) ?
C51 C46 C47 . . 118.26(14) ?
C51 C46 C45 . . 121.26(13) ?
C47 C46 C45 . . 120.46(14) ?
C46 C47 C48 . . 120.50(15) ?
C49 C48 C47 . . 121.30(15) ?
C48 C49 C50 . . 117.72(14) ?
C48 C49 C52 . . 121.39(15) ?
C50 C49 C52 . . 120.89(16) ?
C49 C50 C51 . . 121.40(15) ?
C46 C51 C50 . . 120.70(14) ?
C58 C55 C57 . . 109.35(16) ?
C58 C55 C56 . . 108.99(14) ?
C57 C55 C56 . . 108.54(14) ?
C58 C55 Si2 . . 110.11(11) ?
C57 C55 Si2 . . 110.59(11) ?
C56 C55 Si2 . . 109.22(12) ?
C6 N1 C2 . . 118.54(13) ?
C35 N2 C31 . . 119.04(14) ?
C6 O1 C7 . . 116.75(13) ?
C9 O2 C8 . . 113.53(12) ?
C16 O4 Si1 . . 121.39(10) ?
C35 O5 C36 . . 115.75(13) ?
C38 O6 C37 . . 114.32(12) ?
C45 O8 Si2 . . 123.66(10) ?
O4 Si1 C25 . . 110.13(8) ?
O4 Si1 C24 . . 109.53(7) ?
C25 Si1 C24 . . 109.16(10) ?
O4 Si1 C26 . . 105.11(7) ?
C25 Si1 C26 . . 111.75(8) ?
C24 Si1 C26 . . 111.09(8) ?
O8 Si2 C54 . . 110.42(8) ?
O8 Si2 C53 . . 109.59(7) ?
C54 Si2 C53 . . 108.58(10) ?
O8 Si2 C55 . . 104.62(7) ?
C54 Si2 C55 . . 112.57(9) ?
C53 Si2 C55 . . 111.00(8) ?



####################################################################### 
# 
# 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_cyg379s
_database_code_depnum_ccdc_archive 'CCDC 2061702'
loop_
_audit_author_name
_audit_author_address
'Wang Fangxin'
;nanyang technological university
Singapore
;
_audit_update_record             
;
2021-02-08 deposited with the CCDC.	2021-06-28 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H29 N O3'
_chemical_formula_iupac          ?
_chemical_formula_weight         391.49
_chemical_absolute_configuration ref

_chemical_melting_point          ?

_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   6.5078(7)
_cell_length_b                   6.7349(7)
_cell_length_c                   25.061(3)
_cell_angle_alpha                88.115(6)
_cell_angle_beta                 87.858(6)
_cell_angle_gamma                68.927(5)
_cell_volume                     1024.01(19)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9912
_cell_measurement_theta_min      3.5306
_cell_measurement_theta_max      67.8022
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             420

_exptl_absorpt_coefficient_mu    0.655
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.60
_exptl_absorpt_correction_T_max  0.99

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'

_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'Multilayer Mirror'

_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            24907
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.1053
_diffrn_reflns_theta_min         3.53
_diffrn_reflns_theta_max         68.58
_diffrn_reflns_theta_full        68.58
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30

_refine_special_details          
;
;

_reflns_number_total             7109
_reflns_number_gt                5907
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0998
_refine_ls_R_factor_gt           0.0920
_refine_ls_wR_factor_gt          0.2722
_refine_ls_wR_factor_ref         0.2824
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.070
_refine_ls_number_reflns         7109
_refine_ls_number_parameters     719
_refine_ls_number_restraints     1259
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1647P)²+0.3402P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.353
_refine_diff_density_min         -0.306
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 2113 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(3)

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'

_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'XT, VERSION 2014/5'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.0624(12) -0.1501(12) 0.4372(4) 0.0583(18) Uani d . . . 1.0 . .
H H1A -0.094054 -0.061103 0.435362 0.087 Uiso calc U . R 1.0 . .
H H1B 0.096975 -0.201382 0.474004 0.087 Uiso calc U . R 1.0 . .
H H1C 0.09436 -0.271854 0.413743 0.087 Uiso calc U . R 1.0 . .
C C2 0.1600(12) 0.0608(10) 0.3692(3) 0.0525(17) Uani d . . . 1.0 . .
C C3 0.2768(12) 0.1930(10) 0.3537(3) 0.0577(19) Uani d . . . 1.0 . .
C C4 0.4277(13) 0.2512(11) 0.3854(3) 0.059(2) Uani d . . . 1.0 . .
C C5 0.3773(15) 0.2717(11) 0.4793(3) 0.0623(19) Uani d . . . 1.0 . .
H H5A 0.392472 0.411314 0.477562 0.093 Uiso calc U . R 1.0 . .
H H5B 0.443416 0.195514 0.512039 0.093 Uiso calc U . R 1.0 . .
H H5C 0.220744 0.290473 0.479509 0.093 Uiso calc U . R 1.0 . .
C C6 0.5167(11) 0.3991(10) 0.3679(3) 0.0506(16) Uani d . . . 1.0 . .
C C7 0.6774(13) 0.4719(10) 0.3927(4) 0.0589(19) Uani d . . . 1.0 . .
C C8 0.7110(13) 0.6418(11) 0.3557(3) 0.0597(19) Uani d . . . 1.0 . .
H H8A 0.869248 0.603986 0.346055 0.072 Uiso calc U . R 1.0 . .
H H8B 0.658404 0.781089 0.37346 0.072 Uiso calc U . R 1.0 . .
C C9 0.5768(12) 0.6536(11) 0.3049(4) 0.0603(19) Uani d . . . 1.0 . .
H H9A 0.471542 0.800202 0.298635 0.072 Uiso calc U . R 1.0 . .
H H9B 0.676158 0.60961 0.273108 0.072 Uiso calc U . R 1.0 . .
C C10 0.4551(12) 0.5013(10) 0.3161(3) 0.0534(17) Uani d . . . 1.0 . .
C C11 0.3200(13) 0.4466(11) 0.2833(3) 0.0551(17) Uani d . . . 1.0 . .
H H11 0.290757 0.509345 0.248565 0.066 Uiso calc U . R 1.0 . .
C C12 0.2268(13) 0.3009(12) 0.3008(3) 0.0584(18) Uani d . . D 1.0 . .
C C13 0.0827(13) 0.2395(12) 0.2695(3) 0.0603(19) Uani d . . D 1.0 . .
C C14 0.0005(12) 0.0851(11) 0.2877(4) 0.0576(19) Uani d . . D 1.0 . .
C C15 -0.1437(15) 0.0039(14) 0.2563(4) 0.074(2) Uani d . . . 1.0 . .
H H15A -0.287614 0.117207 0.251833 0.111 Uiso calc U . DR 1.0 . .
H H15B -0.163133 -0.117639 0.27545 0.111 Uiso calc U . R 1.0 . .
H H15C -0.074545 -0.040941 0.221137 0.111 Uiso calc U . DR 1.0 . .
C C16 0.024(3) 0.329(3) 0.2133(4) 0.064(4) Uani d U P D 0.555(9) A 1
H H16A -0.109173 0.301622 0.203427 0.077 Uiso calc U P DR 0.555(9) A 1
H H16B -0.016492 0.485122 0.214382 0.077 Uiso calc U P R 0.555(9) A 1
C C17 0.192(3) 0.249(3) 0.1697(5) 0.082(3) Uani d U P D 0.555(9) A 1
C C18 0.387(3) 0.070(2) 0.1738(6) 0.085(4) Uani d U P D 0.555(9) A 1
H H18 0.419485 -0.010635 0.20628 0.102 Uiso calc U P R 0.555(9) A 1
C C19 0.539(3) 0.009(3) 0.1284(6) 0.101(4) Uani d U P D 0.555(9) A 1
H H19A 0.557336 -0.137526 0.118443 0.122 Uiso calc U P R 0.555(9) A 1
H H19B 0.684533 0.008303 0.138801 0.122 Uiso calc U P R 0.555(9) A 1
C C20 0.462(3) 0.158(2) 0.0800(6) 0.101(3) Uani d U P D 0.555(9) A 1
H H20 0.562617 0.124693 0.047788 0.121 Uiso calc U P R 0.555(9) A 1
C C21 0.355(3) 0.386(2) 0.0926(6) 0.105(3) Uani d U P D 0.555(9) A 1
C C22 0.150(2) 0.346(2) 0.1141(5) 0.095(3) Uani d U P D 0.555(9) A 1
H H22 0.005022 0.463875 0.108916 0.114 Uiso calc U P R 0.555(9) A 1
C C23 0.483(3) 0.465(3) 0.1334(7) 0.104(5) Uani d U P D 0.555(9) A 1
H H23A 0.49259 0.385563 0.16728 0.156 Uiso calc U P R 0.555(9) A 1
H H23B 0.404125 0.617226 0.139557 0.156 Uiso calc U P R 0.555(9) A 1
H H23C 0.631314 0.442985 0.119104 0.156 Uiso calc U P R 0.555(9) A 1
C C24 0.323(4) 0.536(3) 0.0447(7) 0.126(6) Uani d U P D 0.555(9) A 1
H H24A 0.456124 0.569753 0.037954 0.189 Uiso calc U P R 0.555(9) A 1
H H24B 0.197639 0.667848 0.051944 0.189 Uiso calc U P R 0.555(9) A 1
H H24C 0.293241 0.468877 0.013309 0.189 Uiso calc U P R 0.555(9) A 1
C C25 0.225(3) 0.183(3) 0.0709(6) 0.100(3) Uani d U P D 0.555(9) A 1
H H25A 0.173745 0.241516 0.035066 0.119 Uiso calc U P R 0.555(9) A 1
H H25B 0.192901 0.052768 0.079202 0.119 Uiso calc U P R 0.555(9) A 1
C C16A 0.048(3) 0.323(3) 0.2119(4) 0.065(4) Uani d U P D 0.445(9) A 2
H H16C -0.10393 0.340353 0.202435 0.077 Uiso calc U P R 0.445(9) A 2
H H16D 0.058609 0.465873 0.210314 0.077 Uiso calc U P R 0.445(9) A 2
C C17A 0.202(4) 0.190(3) 0.1702(6) 0.084(4) Uani d U P D 0.445(9) A 2
C C18A 0.299(4) -0.034(3) 0.1755(7) 0.094(4) Uani d U P D 0.445(9) A 2
H H18A 0.280249 -0.102341 0.208044 0.113 Uiso calc U P R 0.445(9) A 2
C C19A 0.426(4) -0.157(3) 0.1323(7) 0.110(5) Uani d U P D 0.445(9) A 2
H H19C 0.386007 -0.284593 0.128583 0.132 Uiso calc U P R 0.445(9) A 2
H H19D 0.584066 -0.205584 0.140346 0.132 Uiso calc U P R 0.445(9) A 2
C C20A 0.386(3) -0.029(2) 0.0793(7) 0.104(4) Uani d U P D 0.445(9) A 2
H H20A 0.457281 -0.110203 0.046694 0.125 Uiso calc U P R 0.445(9) A 2
C C21A 0.396(3) 0.185(3) 0.0833(7) 0.101(3) Uani d U P D 0.445(9) A 2
C C22A 0.167(3) 0.260(3) 0.1121(6) 0.097(3) Uani d U P D 0.445(9) A 2
H H22A 0.068946 0.410054 0.104944 0.116 Uiso calc U P R 0.445(9) A 2
C C23A 0.596(4) 0.186(4) 0.1154(10) 0.114(6) Uani d U P D 0.445(9) A 2
H H23D 0.568972 0.164374 0.153474 0.171 Uiso calc U P R 0.445(9) A 2
H H23E 0.614808 0.323199 0.109763 0.171 Uiso calc U P R 0.445(9) A 2
H H23F 0.729339 0.071348 0.103062 0.171 Uiso calc U P R 0.445(9) A 2
C C24A 0.397(4) 0.302(4) 0.0306(8) 0.109(6) Uani d U P D 0.445(9) A 2
H H24D 0.495321 0.203537 0.004806 0.163 Uiso calc U P R 0.445(9) A 2
H H24E 0.449466 0.419255 0.036112 0.163 Uiso calc U P R 0.445(9) A 2
H H24F 0.247564 0.35927 0.016981 0.163 Uiso calc U P R 0.445(9) A 2
C C25A 0.143(3) 0.095(3) 0.0767(8) 0.102(4) Uani d U P D 0.445(9) A 2
H H25C 0.050987 0.018133 0.09286 0.123 Uiso calc U P R 0.445(9) A 2
H H25D 0.094223 0.149075 0.040417 0.123 Uiso calc U P R 0.445(9) A 2
C C26 0.9182(13) 1.1538(12) 0.5622(3) 0.0577(18) Uani d . . . 1.0 . .
H H26A 0.890601 1.277424 0.584721 0.087 Uiso calc U . R 1.0 . .
H H26B 0.881174 1.201952 0.525268 0.087 Uiso calc U . R 1.0 . .
H H26C 1.074118 1.06264 0.563552 0.087 Uiso calc U . R 1.0 . .
C C27 0.8144(11) 0.9603(12) 0.6294(3) 0.0545(18) Uani d . . . 1.0 . .
C C28 0.7075(11) 0.8105(12) 0.6473(3) 0.0531(18) Uani d . . . 1.0 . .
C C29 0.5573(10) 0.7625(10) 0.6143(3) 0.0469(16) Uani d . . . 1.0 . .
C C30 0.6101(11) 0.7329(11) 0.5220(3) 0.0574(18) Uani d . . . 1.0 . .
H H30A 0.769759 0.686108 0.526245 0.086 Uiso calc U . R 1.0 . .
H H30B 0.569889 0.817169 0.488834 0.086 Uiso calc U . R 1.0 . .
H H30C 0.566576 0.608233 0.520598 0.086 Uiso calc U . R 1.0 . .
C C31 0.4692(13) 0.6146(12) 0.6345(3) 0.0564(18) Uani d . . . 1.0 . .
C C32 0.3058(11) 0.5365(12) 0.6098(3) 0.0543(18) Uani d . . . 1.0 . .
C C33 0.2837(12) 0.3597(11) 0.6450(3) 0.0549(17) Uani d . . . 1.0 . .
H H33A 0.350555 0.221167 0.627223 0.066 Uiso calc U . R 1.0 . .
H H33B 0.126614 0.38462 0.653432 0.066 Uiso calc U . R 1.0 . .
C C34 0.4044(12) 0.3615(12) 0.6955(3) 0.0569(18) Uani d . . . 1.0 . .
H H34A 0.299927 0.406197 0.726345 0.068 Uiso calc U . R 1.0 . .
H H34B 0.51449 0.218773 0.703388 0.068 Uiso calc U . R 1.0 . .
C C35 0.5158(13) 0.5211(12) 0.6835(3) 0.0581(19) Uani d . . . 1.0 . .
C C36 0.6528(12) 0.5705(12) 0.7158(4) 0.0585(19) Uani d . . . 1.0 . .
H H36 0.6844 0.504295 0.750101 0.07 Uiso calc U . DR 1.0 . .
C C37 0.7510(11) 0.7242(10) 0.6980(3) 0.0510(17) Uani d . . . 1.0 . .
C C38 0.8941(12) 0.7837(11) 0.7326(3) 0.0526(17) Uani d . . D 1.0 . .
C C39 0.9796(11) 0.9193(12) 0.7114(3) 0.0568(18) Uani d . . . 1.0 . .
C C40 1.1209(14) 1.0112(12) 0.7432(3) 0.0610(19) Uani d . . . 1.0 . .
H H40A 1.100594 0.986707 0.781453 0.091 Uiso calc U . R 1.0 . .
H H40B 1.075746 1.164396 0.735634 0.091 Uiso calc U . R 1.0 . .
H H40C 1.276385 0.941012 0.732737 0.091 Uiso calc U . R 1.0 . .
C C41 0.948(3) 0.673(4) 0.7868(5) 0.064(4) Uani d U P D 0.468(18) B 1
H H41A 0.973177 0.520146 0.783169 0.077 Uiso calc U P DR 0.468(18) B 1
H H41B 1.086516 0.684234 0.799006 0.077 Uiso calc U P R 0.468(18) B 1
C C42 0.772(3) 0.764(3) 0.8276(6) 0.065(3) Uani d U P D 0.468(18) B 1
C C43 0.621(4) 0.974(3) 0.8311(9) 0.072(4) Uani d U P D 0.468(18) B 1
H H43 0.609734 1.073703 0.802689 0.086 Uiso calc U P R 0.468(18) B 1
C C44 0.482(4) 1.036(3) 0.8788(9) 0.087(4) Uani d U P D 0.468(18) B 1
H H44A 0.325826 1.089223 0.868521 0.105 Uiso calc U P R 0.468(18) B 1
H H44B 0.511046 1.153648 0.895593 0.105 Uiso calc U P R 0.468(18) B 1
C C45 0.520(3) 0.852(3) 0.9198(8) 0.092(3) Uani d U P D 0.468(18) B 1
H H45 0.424452 0.886909 0.953033 0.11 Uiso calc U P R 0.468(18) B 1
C C46 0.754(3) 0.729(3) 0.9277(6) 0.097(3) Uani d U P D 0.468(18) B 1
C C47 0.761(3) 0.620(3) 0.8743(6) 0.086(3) Uani d U P D 0.468(18) B 1
H H47 0.862416 0.467702 0.871948 0.103 Uiso calc U P R 0.468(18) B 1
C C48 0.902(4) 0.865(4) 0.9315(8) 0.097(5) Uani d U P D 0.468(18) B 1
H H48A 0.813071 1.006715 0.944432 0.145 Uiso calc U P R 0.468(18) B 1
H H48B 0.966052 0.878598 0.896143 0.145 Uiso calc U P R 0.468(18) B 1
H H48C 1.020945 0.795563 0.95639 0.145 Uiso calc U P R 0.468(18) B 1
C C49 0.800(4) 0.580(4) 0.9761(8) 0.112(7) Uani d U P D 0.468(18) B 1
H H49A 0.762942 0.663509 1.008678 0.169 Uiso calc U P R 0.468(18) B 1
H H49B 0.956659 0.489652 0.975861 0.169 Uiso calc U P R 0.468(18) B 1
H H49C 0.710729 0.490064 0.975067 0.169 Uiso calc U P R 0.468(18) B 1
C C50 0.527(3) 0.657(3) 0.8914(8) 0.087(3) Uani d U P D 0.468(18) B 1
H H50A 0.510753 0.544086 0.915569 0.105 Uiso calc U P R 0.468(18) B 1
H H50B 0.425153 0.687047 0.861436 0.105 Uiso calc U P R 0.468(18) B 1
C C41A 0.948(3) 0.682(4) 0.7882(5) 0.063(4) Uani d U P D 0.532(18) B 2
H H41C 0.951617 0.534393 0.787012 0.076 Uiso calc U P DR 0.532(18) B 2
H H41D 1.097618 0.675312 0.796701 0.076 Uiso calc U P R 0.532(18) B 2
C C42A 0.795(3) 0.791(3) 0.8328(6) 0.074(4) Uani d U P D 0.532(18) B 2
C C43A 0.588(3) 0.952(3) 0.8261(7) 0.067(3) Uani d U P D 0.532(18) B 2
H H43A 0.541599 1.011207 0.791689 0.08 Uiso calc U P R 0.532(18) B 2
C C44A 0.449(3) 1.026(3) 0.8731(8) 0.087(4) Uani d U P D 0.532(18) B 2
H H44C 0.298234 1.031666 0.865741 0.105 Uiso calc U P R 0.532(18) B 2
H H44D 0.439256 1.17278 0.880511 0.105 Uiso calc U P R 0.532(18) B 2
C C45A 0.532(3) 0.884(3) 0.9228(7) 0.095(3) Uani d U P D 0.532(18) B 2
H H45A 0.435279 0.924596 0.955608 0.114 Uiso calc U P R 0.532(18) B 2
C C46A 0.770(3) 0.821(3) 0.9312(6) 0.090(3) Uani d U P D 0.532(18) B 2
C C47A 0.811(3) 0.665(3) 0.8850(5) 0.083(3) Uani d U P D 0.532(18) B 2
H H47A 0.941831 0.529676 0.888156 0.099 Uiso calc U P R 0.532(18) B 2
C C48A 0.861(4) 1.005(3) 0.9230(7) 0.094(5) Uani d U P D 0.532(18) B 2
H H48D 0.794225 1.092267 0.891734 0.141 Uiso calc U P R 0.532(18) B 2
H H48E 1.021621 0.944508 0.917312 0.141 Uiso calc U P R 0.532(18) B 2
H H48F 0.825918 1.093405 0.954728 0.141 Uiso calc U P R 0.532(18) B 2
C C49A 0.844(4) 0.716(4) 0.9853(6) 0.116(6) Uani d U P D 0.532(18) B 2
H H49D 0.736486 0.655447 0.999819 0.174 Uiso calc U P R 0.532(18) B 2
H H49E 0.854721 0.821782 1.009725 0.174 Uiso calc U P R 0.532(18) B 2
H H49F 0.988148 0.601836 0.981105 0.174 Uiso calc U P R 0.532(18) B 2
C C50A 0.595(3) 0.657(3) 0.9062(8) 0.096(3) Uani d U P D 0.532(18) B 2
H H50C 0.609498 0.555294 0.936404 0.115 Uiso calc U P R 0.532(18) B 2
H H50D 0.501176 0.636869 0.878295 0.115 Uiso calc U P R 0.532(18) B 2
N N1 0.0356(9) -0.0008(9) 0.3393(3) 0.0546(15) Uani d . . . 1.0 . .
N N2 0.9491(11) 1.0046(10) 0.6613(3) 0.0582(16) Uani d . . . 1.0 . .
O O1 0.1956(8) -0.0254(7) 0.4200(2) 0.0556(12) Uani d . . . 1.0 . .
O O2 0.4865(9) 0.1520(7) 0.4341(2) 0.0561(13) Uani d . . . 1.0 . .
O O3 0.7773(8) 0.4085(7) 0.4328(2) 0.0576(13) Uani d . . . 1.0 . .
O O4 0.7874(8) 1.0379(8) 0.5809(2) 0.0567(12) Uani d . . . 1.0 . .
O O5 0.4977(8) 0.8622(8) 0.5670(2) 0.0557(12) Uani d . . . 1.0 . .
O O6 0.2093(10) 0.6026(9) 0.5679(2) 0.0653(14) Uani d . . . 1.0 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 O1 . 1.454(9) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.303(10) ?
C2 O1 . 1.374(10) ?
C2 C3 . 1.401(11) ?
C3 C4 . 1.450(11) ?
C3 C12 . 1.481(11) ?
C4 O2 . 1.371(10) ?
C4 C6 . 1.374(11) ?
C5 O2 . 1.425(9) ?
C5 H5A . 0.98 ?
C5 H5B . 0.98 ?
C5 H5C . 0.98 ?
C6 C10 . 1.451(11) ?
C6 C7 . 1.469(11) ?
C7 O3 . 1.199(10) ?
C7 C8 . 1.520(11) ?
C8 C9 . 1.554(12) ?
C8 H8A . 0.99 ?
C8 H8B . 0.99 ?
C9 C10 . 1.519(10) ?
C9 H9A . 0.99 ?
C9 H9B . 0.99 ?
C10 C11 . 1.375(11) ?
C11 C12 . 1.380(11) ?
C11 H11 . 0.95 ?
C12 C13 . 1.420(11) ?
C13 C14 . 1.387(10) ?
C13 C16 . 1.521(10) ?
C13 C16A . 1.527(11) ?
C14 N1 . 1.392(11) ?
C14 C15 . 1.500(12) ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 C17 . 1.486(11) ?
C16 H16A . 0.99 ?
C16 H16B . 0.99 ?
C17 C18 . 1.404(11) ?
C17 C22 . 1.511(11) ?
C18 C19 . 1.445(11) ?
C18 H18 . 0.95 ?
C19 C20 . 1.528(12) ?
C19 H19A . 0.99 ?
C19 H19B . 0.99 ?
C20 C21 . 1.478(14) ?
C20 C25 . 1.509(14) ?
C20 H20 . 1.0 ?
C21 C24 . 1.517(13) ?
C21 C22 . 1.533(13) ?
C21 C23 . 1.562(13) ?
C21 C25 . 1.943(15) ?
C22 C25 . 1.503(13) ?
C22 H22 . 1.0 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 H24A . 0.98 ?
C24 H24B . 0.98 ?
C24 H24C . 0.98 ?
C25 H25A . 0.99 ?
C25 H25B . 0.99 ?
C16A C17A . 1.495(12) ?
C16A H16C . 0.99 ?
C16A H16D . 0.99 ?
C17A C18A . 1.415(12) ?
C17A C22A . 1.513(13) ?
C18A C19A . 1.430(12) ?
C18A H18A . 0.95 ?
C19A C20A . 1.535(14) ?
C19A H19C . 0.99 ?
C19A H19D . 0.99 ?
C20A C21A . 1.475(17) ?
C20A C25A . 1.499(16) ?
C20A H20A . 1.0 ?
C21A C24A . 1.516(16) ?
C21A C22A . 1.547(16) ?
C21A C23A . 1.556(16) ?
C21A C25A . 1.962(18) ?
C22A C25A . 1.499(16) ?
C22A H22A . 1.0 ?
C23A H23D . 0.98 ?
C23A H23E . 0.98 ?
C23A H23F . 0.98 ?
C24A H24D . 0.98 ?
C24A H24E . 0.98 ?
C24A H24F . 0.98 ?
C25A H25C . 0.99 ?
C25A H25D . 0.99 ?
C26 O4 . 1.406(8) ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 O4 . 1.299(10) ?
C27 N2 . 1.325(10) ?
C27 C28 . 1.468(10) ?
C28 C37 . 1.375(11) ?
C28 C29 . 1.431(9) ?
C29 O5 . 1.342(9) ?
C29 C31 . 1.389(9) ?
C30 O5 . 1.453(9) ?
C30 H30A . 0.98 ?
C30 H30B . 0.98 ?
C30 H30C . 0.98 ?
C31 C35 . 1.357(12) ?
C31 C32 . 1.504(10) ?
C32 O6 . 1.230(10) ?
C32 C33 . 1.504(11) ?
C33 C34 . 1.515(11) ?
C33 H33A . 0.99 ?
C33 H33B . 0.99 ?
C34 C35 . 1.514(11) ?
C34 H34A . 0.99 ?
C34 H34B . 0.99 ?
C35 C36 . 1.358(11) ?
C36 C37 . 1.450(10) ?
C36 H36 . 0.95 ?
C37 C38 . 1.460(10) ?
C38 C39 . 1.318(11) ?
C38 C41 . 1.518(11) ?
C38 C41A . 1.528(10) ?
C39 N2 . 1.354(11) ?
C39 C40 . 1.536(10) ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 C42 . 1.480(11) ?
C41 H41A . 0.99 ?
C41 H41B . 0.99 ?
C42 C43 . 1.403(11) ?
C42 C47 . 1.513(12) ?
C43 C44 . 1.447(11) ?
C43 H43 . 0.95 ?
C44 C45 . 1.536(14) ?
C44 H44A . 0.99 ?
C44 H44B . 0.99 ?
C45 C46 . 1.470(16) ?
C45 C50 . 1.500(16) ?
C45 H45 . 1.0 ?
C46 C49 . 1.516(16) ?
C46 C47 . 1.538(15) ?
C46 C48 . 1.559(16) ?
C46 C50 . 1.969(17) ?
C47 C50 . 1.500(15) ?
C47 H47 . 1.0 ?
C48 H48A . 0.98 ?
C48 H48B . 0.98 ?
C48 H48C . 0.98 ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.99 ?
C50 H50B . 0.99 ?
C41A C42A . 1.488(11) ?
C41A H41C . 0.99 ?
C41A H41D . 0.99 ?
C42A C43A . 1.407(11) ?
C42A C47A . 1.519(12) ?
C43A C44A . 1.447(11) ?
C43A H43A . 0.95 ?
C44A C45A . 1.536(13) ?
C44A H44C . 0.99 ?
C44A H44D . 0.99 ?
C45A C46A . 1.470(16) ?
C45A C50A . 1.503(16) ?
C45A H45A . 1.0 ?
C46A C49A . 1.521(15) ?
C46A C47A . 1.540(15) ?
C46A C48A . 1.562(15) ?
C46A C50A . 1.973(17) ?
C47A C50A . 1.502(15) ?
C47A H47A . 1.0 ?
C48A H48D . 0.98 ?
C48A H48E . 0.98 ?
C48A H48F . 0.98 ?
C49A H49D . 0.98 ?
C49A H49E . 0.98 ?
C49A H49F . 0.98 ?
C50A H50C . 0.99 ?
C50A H50D . 0.99 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 H1A . . 109.5 ?
O1 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
O1 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 O1 . . 117.1(6) ?
N1 C2 C3 . . 126.7(8) ?
O1 C2 C3 . . 115.9(7) ?
C2 C3 C4 . . 127.5(7) ?
C2 C3 C12 . . 116.6(7) ?
C4 C3 C12 . . 115.7(7) ?
O2 C4 C6 . . 118.9(7) ?
O2 C4 C3 . . 118.7(7) ?
C6 C4 C3 . . 122.4(7) ?
O2 C5 H5A . . 109.5 ?
O2 C5 H5B . . 109.5 ?
H5A C5 H5B . . 109.5 ?
O2 C5 H5C . . 109.5 ?
H5A C5 H5C . . 109.5 ?
H5B C5 H5C . . 109.5 ?
C4 C6 C10 . . 118.4(6) ?
C4 C6 C7 . . 130.5(7) ?
C10 C6 C7 . . 111.1(7) ?
O3 C7 C6 . . 129.1(7) ?
O3 C7 C8 . . 123.6(7) ?
C6 C7 C8 . . 107.2(7) ?
C7 C8 C9 . . 107.1(6) ?
C7 C8 H8A . . 110.3 ?
C9 C8 H8A . . 110.3 ?
C7 C8 H8B . . 110.3 ?
C9 C8 H8B . . 110.3 ?
H8A C8 H8B . . 108.5 ?
C10 C9 C8 . . 105.4(6) ?
C10 C9 H9A . . 110.7 ?
C8 C9 H9A . . 110.7 ?
C10 C9 H9B . . 110.7 ?
C8 C9 H9B . . 110.7 ?
H9A C9 H9B . . 108.8 ?
C11 C10 C6 . . 121.9(7) ?
C11 C10 C9 . . 129.0(8) ?
C6 C10 C9 . . 109.0(6) ?
C10 C11 C12 . . 120.1(7) ?
C10 C11 H11 . . 119.9 ?
C12 C11 H11 . . 119.9 ?
C11 C12 C13 . . 123.3(7) ?
C11 C12 C3 . . 121.3(7) ?
C13 C12 C3 . . 115.4(7) ?
C14 C13 C12 . . 121.4(7) ?
C14 C13 C16 . . 116.9(11) ?
C12 C13 C16 . . 121.5(11) ?
C14 C13 C16A . . 120.0(9) ?
C12 C13 C16A . . 118.0(9) ?
C13 C14 N1 . . 121.8(7) ?
C13 C14 C15 . . 124.8(8) ?
N1 C14 C15 . . 113.2(7) ?
C14 C15 H15A . . 109.5 ?
C14 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C14 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C17 C16 C13 . . 118.2(10) ?
C17 C16 H16A . . 107.8 ?
C13 C16 H16A . . 107.8 ?
C17 C16 H16B . . 107.8 ?
C13 C16 H16B . . 107.8 ?
H16A C16 H16B . . 107.1 ?
C18 C17 C16 . . 125.1(10) ?
C18 C17 C22 . . 114.4(9) ?
C16 C17 C22 . . 120.2(10) ?
C17 C18 C19 . . 119.8(11) ?
C17 C18 H18 . . 120.1 ?
C19 C18 H18 . . 120.1 ?
C18 C19 C20 . . 112.9(10) ?
C18 C19 H19A . . 109.0 ?
C20 C19 H19A . . 109.0 ?
C18 C19 H19B . . 109.0 ?
C20 C19 H19B . . 109.0 ?
H19A C19 H19B . . 107.8 ?
C21 C20 C25 . . 81.1(8) ?
C21 C20 C19 . . 114.9(12) ?
C25 C20 C19 . . 107.6(13) ?
C21 C20 H20 . . 116.1 ?
C25 C20 H20 . . 116.1 ?
C19 C20 H20 . . 116.1 ?
C20 C21 C24 . . 114.6(13) ?
C20 C21 C22 . . 90.2(9) ?
C24 C21 C22 . . 116.0(13) ?
C20 C21 C23 . . 113.9(13) ?
C24 C21 C23 . . 105.4(12) ?
C22 C21 C23 . . 116.7(12) ?
C20 C21 C25 . . 50.1(6) ?
C24 C21 C25 . . 103.3(12) ?
C22 C21 C25 . . 49.5(6) ?
C23 C21 C25 . . 151.2(11) ?
C25 C22 C17 . . 113.2(12) ?
C25 C22 C21 . . 79.6(8) ?
C17 C22 C21 . . 108.9(11) ?
C25 C22 H22 . . 116.5 ?
C17 C22 H22 . . 116.5 ?
C21 C22 H22 . . 116.5 ?
C21 C23 H23A . . 109.5 ?
C21 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C21 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C21 C24 H24A . . 109.5 ?
C21 C24 H24B . . 109.5 ?
H24A C24 H24B . . 109.5 ?
C21 C24 H24C . . 109.5 ?
H24A C24 H24C . . 109.5 ?
H24B C24 H24C . . 109.5 ?
C22 C25 C20 . . 90.2(9) ?
C22 C25 C21 . . 50.9(6) ?
C20 C25 C21 . . 48.7(6) ?
C22 C25 H25A . . 113.6 ?
C20 C25 H25A . . 113.6 ?
C21 C25 H25A . . 100.6 ?
C22 C25 H25B . . 113.6 ?
C20 C25 H25B . . 113.6 ?
C21 C25 H25B . . 148.5 ?
H25A C25 H25B . . 110.9 ?
C17A C16A C13 . . 117.0(12) ?
C17A C16A H16C . . 108.0 ?
C13 C16A H16C . . 108.0 ?
C17A C16A H16D . . 108.0 ?
C13 C16A H16D . . 108.0 ?
H16C C16A H16D . . 107.3 ?
C18A C17A C16A . . 121.9(13) ?
C18A C17A C22A . . 111.2(12) ?
C16A C17A C22A . . 119.1(12) ?
C17A C18A C19A . . 120.3(13) ?
C17A C18A H18A . . 119.8 ?
C19A C18A H18A . . 119.8 ?
C18A C19A C20A . . 111.9(11) ?
C18A C19A H19C . . 109.2 ?
C20A C19A H19C . . 109.2 ?
C18A C19A H19D . . 109.2 ?
C20A C19A H19D . . 109.2 ?
H19C C19A H19D . . 107.9 ?
C21A C20A C25A . . 82.5(9) ?
C21A C20A C19A . . 113.8(14) ?
C25A C20A C19A . . 107.4(13) ?
C21A C20A H20A . . 116.1 ?
C25A C20A H20A . . 116.1 ?
C19A C20A H20A . . 116.1 ?
C20A C21A C24A . . 115.6(15) ?
C20A C21A C22A . . 89.3(10) ?
C24A C21A C22A . . 113.0(14) ?
C20A C21A C23A . . 113.0(15) ?
C24A C21A C23A . . 107.8(14) ?
C22A C21A C23A . . 117.6(14) ?
C20A C21A C25A . . 49.3(7) ?
C24A C21A C25A . . 102.4(13) ?
C22A C21A C25A . . 48.8(7) ?
C23A C21A C25A . . 149.8(13) ?
C25A C22A C17A . . 114.2(14) ?
C25A C22A C21A . . 80.2(9) ?
C17A C22A C21A . . 107.6(12) ?
C25A C22A H22A . . 116.5 ?
C17A C22A H22A . . 116.5 ?
C21A C22A H22A . . 116.5 ?
C21A C23A H23D . . 109.5 ?
C21A C23A H23E . . 109.5 ?
H23D C23A H23E . . 109.5 ?
C21A C23A H23F . . 109.5 ?
H23D C23A H23F . . 109.5 ?
H23E C23A H23F . . 109.5 ?
C21A C24A H24D . . 109.5 ?
C21A C24A H24E . . 109.5 ?
H24D C24A H24E . . 109.5 ?
C21A C24A H24F . . 109.5 ?
H24D C24A H24F . . 109.5 ?
H24E C24A H24F . . 109.5 ?
C20A C25A C22A . . 90.2(10) ?
C20A C25A C21A . . 48.2(7) ?
C22A C25A C21A . . 51.0(7) ?
C20A C25A H25C . . 113.6 ?
C22A C25A H25C . . 113.6 ?
C21A C25A H25C . . 147.8 ?
C20A C25A H25D . . 113.6 ?
C22A C25A H25D . . 113.6 ?
C21A C25A H25D . . 101.3 ?
H25C C25A H25D . . 110.9 ?
O4 C26 H26A . . 109.5 ?
O4 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
O4 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
O4 C27 N2 . . 120.3(7) ?
O4 C27 C28 . . 119.6(7) ?
N2 C27 C28 . . 120.0(7) ?
C37 C28 C29 . . 121.2(6) ?
C37 C28 C27 . . 117.2(6) ?
C29 C28 C27 . . 121.5(7) ?
O5 C29 C31 . . 121.6(6) ?
O5 C29 C28 . . 121.4(6) ?
C31 C29 C28 . . 117.0(7) ?
O5 C30 H30A . . 109.5 ?
O5 C30 H30B . . 109.5 ?
H30A C30 H30B . . 109.5 ?
O5 C30 H30C . . 109.5 ?
H30A C30 H30C . . 109.5 ?
H30B C30 H30C . . 109.5 ?
C35 C31 C29 . . 122.9(7) ?
C35 C31 C32 . . 108.0(7) ?
C29 C31 C32 . . 129.0(8) ?
O6 C32 C33 . . 125.8(7) ?
O6 C32 C31 . . 126.3(7) ?
C33 C32 C31 . . 107.9(7) ?
C32 C33 C34 . . 105.8(6) ?
C32 C33 H33A . . 110.6 ?
C34 C33 H33A . . 110.6 ?
C32 C33 H33B . . 110.6 ?
C34 C33 H33B . . 110.6 ?
H33A C33 H33B . . 108.7 ?
C35 C34 C33 . . 104.7(6) ?
C35 C34 H34A . . 110.8 ?
C33 C34 H34A . . 110.8 ?
C35 C34 H34B . . 110.8 ?
C33 C34 H34B . . 110.8 ?
H34A C34 H34B . . 108.9 ?
C31 C35 C36 . . 120.5(8) ?
C31 C35 C34 . . 112.7(7) ?
C36 C35 C34 . . 126.8(8) ?
C35 C36 C37 . . 120.1(8) ?
C35 C36 H36 . . 119.9 ?
C37 C36 H36 . . 119.9 ?
C28 C37 C36 . . 118.1(7) ?
C28 C37 C38 . . 121.0(6) ?
C36 C37 C38 . . 120.9(7) ?
C39 C38 C37 . . 115.4(7) ?
C39 C38 C41 . . 125.6(12) ?
C37 C38 C41 . . 118.7(13) ?
C39 C38 C41A . . 123.7(11) ?
C37 C38 C41A . . 120.8(12) ?
C38 C39 N2 . . 126.5(7) ?
C38 C39 C40 . . 122.5(7) ?
N2 C39 C40 . . 110.9(7) ?
C39 C40 H40A . . 109.5 ?
C39 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C39 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
C42 C41 C38 . . 112.7(12) ?
C42 C41 H41A . . 109.0 ?
C38 C41 H41A . . 109.0 ?
C42 C41 H41B . . 109.0 ?
C38 C41 H41B . . 109.0 ?
H41A C41 H41B . . 107.8 ?
C43 C42 C41 . . 128.6(12) ?
C43 C42 C47 . . 114.7(10) ?
C41 C42 C47 . . 116.5(11) ?
C42 C43 C44 . . 119.0(12) ?
C42 C43 H43 . . 120.5 ?
C44 C43 H43 . . 120.5 ?
C43 C44 C45 . . 113.1(11) ?
C43 C44 H44A . . 109.0 ?
C45 C44 H44A . . 109.0 ?
C43 C44 H44B . . 109.0 ?
C45 C44 H44B . . 109.0 ?
H44A C44 H44B . . 107.8 ?
C46 C45 C50 . . 83.0(9) ?
C46 C45 C44 . . 112.8(13) ?
C50 C45 C44 . . 108.9(13) ?
C46 C45 H45 . . 115.9 ?
C50 C45 H45 . . 115.9 ?
C44 C45 H45 . . 115.9 ?
C45 C46 C49 . . 114.4(14) ?
C45 C46 C47 . . 89.0(10) ?
C49 C46 C47 . . 114.5(14) ?
C45 C46 C48 . . 114.6(14) ?
C49 C46 C48 . . 106.9(14) ?
C47 C46 C48 . . 117.0(13) ?
C45 C46 C50 . . 49.1(7) ?
C49 C46 C50 . . 102.5(13) ?
C47 C46 C50 . . 48.8(6) ?
C48 C46 C50 . . 150.6(12) ?
C50 C47 C42 . . 111.0(12) ?
C50 C47 C46 . . 80.8(9) ?
C42 C47 C46 . . 110.9(12) ?
C50 C47 H47 . . 116.3 ?
C42 C47 H47 . . 116.3 ?
C46 C47 H47 . . 116.3 ?
C46 C48 H48A . . 109.5 ?
C46 C48 H48B . . 109.5 ?
H48A C48 H48B . . 109.5 ?
C46 C48 H48C . . 109.5 ?
H48A C48 H48C . . 109.5 ?
H48B C48 H48C . . 109.5 ?
C46 C49 H49A . . 109.5 ?
C46 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C46 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C47 C50 C45 . . 89.3(10) ?
C47 C50 C46 . . 50.5(7) ?
C45 C50 C46 . . 47.8(7) ?
C47 C50 H50A . . 113.8 ?
C45 C50 H50A . . 113.8 ?
C46 C50 H50A . . 101.4 ?
C47 C50 H50B . . 113.8 ?
C45 C50 H50B . . 113.8 ?
C46 C50 H50B . . 147.6 ?
H50A C50 H50B . . 111.0 ?
C42A C41A C38 . . 116.7(11) ?
C42A C41A H41C . . 108.1 ?
C38 C41A H41C . . 108.1 ?
C42A C41A H41D . . 108.1 ?
C38 C41A H41D . . 108.1 ?
H41C C41A H41D . . 107.3 ?
C43A C42A C41A . . 124.5(12) ?
C43A C42A C47A . . 113.4(10) ?
C41A C42A C47A . . 117.0(10) ?
C42A C43A C44A . . 118.0(11) ?
C42A C43A H43A . . 121.0 ?
C44A C43A H43A . . 121.0 ?
C43A C44A C45A . . 113.1(10) ?
C43A C44A H44C . . 109.0 ?
C45A C44A H44C . . 109.0 ?
C43A C44A H44D . . 109.0 ?
C45A C44A H44D . . 109.0 ?
H44C C44A H44D . . 107.8 ?
C46A C45A C50A . . 83.1(9) ?
C46A C45A C44A . . 114.8(13) ?
C50A C45A C44A . . 107.3(12) ?
C46A C45A H45A . . 115.7 ?
C50A C45A H45A . . 115.7 ?
C44A C45A H45A . . 115.7 ?
C45A C46A C49A . . 114.4(13) ?
C45A C46A C47A . . 88.6(9) ?
C49A C46A C47A . . 114.5(13) ?
C45A C46A C48A . . 114.5(14) ?
C49A C46A C48A . . 107.6(13) ?
C47A C46A C48A . . 116.6(12) ?
C45A C46A C50A . . 49.2(7) ?
C49A C46A C50A . . 102.0(13) ?
C47A C46A C50A . . 48.7(6) ?
C48A C46A C50A . . 150.4(12) ?
C50A C47A C42A . . 114.1(12) ?
C50A C47A C46A . . 80.9(8) ?
C42A C47A C46A . . 107.9(12) ?
C50A C47A H47A . . 116.2 ?
C42A C47A H47A . . 116.2 ?
C46A C47A H47A . . 116.2 ?
C46A C48A H48D . . 109.5 ?
C46A C48A H48E . . 109.5 ?
H48D C48A H48E . . 109.5 ?
C46A C48A H48F . . 109.5 ?
H48D C48A H48F . . 109.5 ?
H48E C48A H48F . . 109.5 ?
C46A C49A H49D . . 109.5 ?
C46A C49A H49E . . 109.5 ?
H49D C49A H49E . . 109.5 ?
C46A C49A H49F . . 109.5 ?
H49D C49A H49F . . 109.5 ?
H49E C49A H49F . . 109.5 ?
C47A C50A C45A . . 88.8(10) ?
C47A C50A C46A . . 50.4(7) ?
C45A C50A C46A . . 47.7(7) ?
C47A C50A H50C . . 113.9 ?
C45A C50A H50C . . 113.9 ?
C46A C50A H50C . . 101.0 ?
C47A C50A H50D . . 113.9 ?
C45A C50A H50D . . 113.9 ?
C46A C50A H50D . . 147.9 ?
H50C C50A H50D . . 111.1 ?
C2 N1 C14 . . 117.3(7) ?
C27 N2 C39 . . 119.8(7) ?
C2 O1 C1 . . 115.7(6) ?
C4 O2 C5 . . 115.7(5) ?
C27 O4 C26 . . 118.2(6) ?
C29 O5 C30 . . 112.9(5) ?



