# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2023

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

data_mbw78_a_tw
_database_code_depnum_ccdc_archive 'CCDC 2284408'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C47 H37 Br N2 O6'
_chemical_formula_sum            'C47 H37 Br N2 O6'
_chemical_formula_weight         805.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.0580 1.9652 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.362(2)
_cell_length_b                   13.619(2)
_cell_length_c                   14.5990(18)
_cell_angle_alpha                99.833(3)
_cell_angle_beta                 107.846(5)
_cell_angle_gamma                107.722(9)
_cell_volume                     1787.0(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    25759
_cell_measurement_theta_min      1.336
_cell_measurement_theta_max      27.916

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_F_000             832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.849
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61992
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            9464
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0744
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.336
_diffrn_reflns_theta_max         27.916
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.732
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.732
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.732
_diffrn_reflns_point_group_measured_fraction_full 0.960
_reflns_number_total             9464
_reflns_number_gt                8889
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1504P)²+5.8161P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9464
_refine_ls_number_parameters     520
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0768
_refine_ls_wR_factor_ref         0.2651
_refine_ls_wR_factor_gt          0.2605
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.086
_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
Br1 Br 1.16628(5) 0.61698(4) 0.77925(3) 0.02605(16) Uani 0.845(2) 1 d . . P A 1
Br2 Br 1.0437(3) 0.6872(2) 0.8585(2) 0.0315(9) Uani 0.155(2) 1 d . . P A 2
O1 O 0.6863(3) 0.6018(2) 0.2172(2) 0.0255(6) Uani 1 1 d . . . . .
O2 O 1.1548(3) 0.7096(3) 0.4385(3) 0.0303(6) Uani 1 1 d . . . . .
O3 O 0.7368(4) 0.4149(3) 1.0091(2) 0.0384(8) Uani 1 1 d . . . . .
O4 O 0.3285(3) 0.1574(2) 0.7561(2) 0.0261(6) Uani 1 1 d . . . . .
O5 O 0.3897(3) 0.3441(2) 0.3410(2) 0.0232(5) Uani 1 1 d . . . . .
O6 O 0.3208(3) 0.2494(2) 0.4469(2) 0.0244(6) Uani 1 1 d . . . . .
N1 N 0.9194(4) 0.6754(3) 0.3360(3) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.5354(4) 0.2807(3) 0.8841(3) 0.0255(7) Uani 1 1 d . . . . .
C1 C 0.5329(4) 0.4148(3) 0.3923(3) 0.0203(6) Uani 1 1 d . . . . .
C2 C 0.5811(4) 0.4736(3) 0.3307(3) 0.0217(7) Uani 1 1 d . . . . .
H2 H 0.515435 0.462153 0.264510 0.026 Uiso 1 1 calc R U . . .
C3 C 0.7220(4) 0.5472(3) 0.3654(3) 0.0216(7) Uani 1 1 d . . . . .
C4 C 0.8187(4) 0.5627(3) 0.4632(3) 0.0215(7) Uani 1 1 d . . . . .
C5 C 0.7660(4) 0.5118(3) 0.5293(3) 0.0213(7) Uani 1 1 d . . . . .
C6 C 0.9674(4) 0.6249(3) 0.4939(3) 0.0242(7) Uani 1 1 d . . . . .
C7 C 1.0659(5) 0.6368(3) 0.5855(3) 0.0273(8) Uani 1 1 d . . . . .
H7 H 1.167985 0.672306 0.602214 0.033 Uiso 1 1 calc R U . . .
C8 C 1.0147(4) 0.5961(3) 0.6551(3) 0.0258(7) Uani 1 1 d . . . . .
H8 H 1.083107 0.607446 0.720316 0.031 Uiso 0.155(2) 1 calc R U P A 2
C9 C 0.8650(4) 0.5389(3) 0.6309(3) 0.0229(7) Uani 1 1 d . . . . .
C10 C 0.8053(4) 0.5044(3) 0.7042(3) 0.0223(7) Uani 1 1 d . . . . .
C11 C 0.6667(4) 0.4161(3) 0.6673(3) 0.0205(6) Uani 1 1 d . . . . .
C12 C 0.8752(5) 0.5564(3) 0.8067(3) 0.0267(8) Uani 1 1 d . . . . .
H12 H 0.957728 0.622215 0.829842 0.032 Uiso 0.845(2) 1 calc R U P A 1
C13 C 0.8280(5) 0.5149(3) 0.8766(3) 0.0276(8) Uani 1 1 d . . . . .
H13 H 0.879675 0.550994 0.946455 0.033 Uiso 1 1 calc R U . . .
C14 C 0.7059(5) 0.4213(3) 0.8440(3) 0.0247(7) Uani 1 1 d . . . . .
C15 C 0.6220(4) 0.3736(3) 0.7401(3) 0.0221(7) Uani 1 1 d . . . . .
C16 C 0.4899(4) 0.2845(3) 0.7090(3) 0.0218(7) Uani 1 1 d . . . . .
C17 C 0.3997(4) 0.2446(3) 0.6095(3) 0.0226(7) Uani 1 1 d . . . . .
H17 H 0.310592 0.184073 0.588251 0.027 Uiso 1 1 calc R U . . .
C18 C 0.4375(4) 0.2923(3) 0.5377(3) 0.0211(7) Uani 1 1 d . . . . .
C19 C 0.5717(4) 0.3768(3) 0.5625(3) 0.0208(6) Uani 1 1 d . . . . .
C20 C 0.6185(4) 0.4327(3) 0.4929(3) 0.0196(6) Uani 1 1 d . . . . .
C21 C 0.7718(4) 0.6087(3) 0.2996(3) 0.0218(7) Uani 1 1 d . . . . .
C22 C 1.0240(4) 0.6728(3) 0.4217(3) 0.0250(7) Uani 1 1 d . . . . .
C23 C 0.6623(5) 0.3751(3) 0.9193(3) 0.0273(8) Uani 1 1 d . . . . .
C24 C 0.4425(5) 0.2359(3) 0.7831(3) 0.0238(7) Uani 1 1 d . . . . .
C25 C 0.3410(4) 0.2407(3) 0.3553(3) 0.0227(7) Uani 1 1 d . . . . .
C26 C 0.1888(4) 0.1801(3) 0.2729(3) 0.0274(8) Uani 1 1 d . . . . .
C27 C 0.1656(6) 0.1837(5) 0.1744(4) 0.0472(14) Uani 1 1 d . . . . .
H27 H 0.242711 0.228315 0.160009 0.057 Uiso 1 1 calc R U . . .
C28 C 0.0304(7) 0.1224(6) 0.0974(4) 0.060(2) Uani 1 1 d . . . . .
H28 H 0.015932 0.123959 0.030298 0.072 Uiso 1 1 calc R U . . .
C29 C -0.0839(6) 0.0587(5) 0.1182(4) 0.0507(16) Uani 1 1 d . . . . .
H29 H -0.175789 0.015664 0.065220 0.061 Uiso 1 1 calc R U . . .
C30 C -0.0632(5) 0.0583(4) 0.2155(4) 0.0428(12) Uani 1 1 d . . . . .
H30 H -0.141967 0.016028 0.229977 0.051 Uiso 1 1 calc R U . . .
C31 C 0.0723(5) 0.1193(4) 0.2934(3) 0.0320(9) Uani 1 1 d . . . . .
H31 H 0.085103 0.119304 0.360693 0.038 Uiso 1 1 calc R U . . .
C32 C 0.4417(5) 0.1812(3) 0.3485(3) 0.0267(8) Uani 1 1 d . . . . .
C33 C 0.5255(5) 0.1992(3) 0.2899(4) 0.0310(9) Uani 1 1 d . . . . .
H33 H 0.525037 0.253046 0.256239 0.037 Uiso 1 1 calc R U . . .
C34 C 0.6101(6) 0.1383(4) 0.2805(4) 0.0420(12) Uani 1 1 d . . . . .
H34 H 0.667817 0.151404 0.241007 0.050 Uiso 1 1 calc R U . . .
C35 C 0.6103(7) 0.0591(4) 0.3284(5) 0.0441(12) Uani 1 1 d . . . . .
H35 H 0.669761 0.018990 0.323028 0.053 Uiso 1 1 calc R U . . .
C36 C 0.5232(7) 0.0380(4) 0.3845(4) 0.0431(12) Uani 1 1 d . . . . .
H36 H 0.521523 -0.017570 0.416136 0.052 Uiso 1 1 calc R U . . .
C37 C 0.4392(6) 0.0982(4) 0.3942(4) 0.0337(9) Uani 1 1 d . . . . .
H37 H 0.379329 0.083208 0.431977 0.040 Uiso 1 1 calc R U . . .
C38 C 0.9676(5) 0.7439(3) 0.2737(3) 0.0253(7) Uani 1 1 d . . . . .
H38 H 0.878682 0.752917 0.230559 0.030 Uiso 1 1 calc R U . . .
C39 C 1.0199(5) 0.6851(3) 0.2027(3) 0.0289(8) Uani 1 1 d . . . . .
H39A H 1.109826 0.676507 0.242758 0.035 Uiso 1 1 calc R U . . .
H39B H 0.943712 0.612208 0.165134 0.035 Uiso 1 1 calc R U . . .
C40 C 1.0519(6) 0.7450(4) 0.1281(4) 0.0372(10) Uani 1 1 d . . . . .
H40A H 1.087526 0.705543 0.085477 0.056 Uiso 1 1 calc R U . . .
H40B H 1.126750 0.817377 0.164926 0.056 Uiso 1 1 calc R U . . .
H40C H 0.961945 0.750609 0.086032 0.056 Uiso 1 1 calc R U . . .
C41 C 1.0790(5) 0.8576(3) 0.3390(3) 0.0286(8) Uani 1 1 d . . . . .
H41A H 1.175004 0.853182 0.372184 0.034 Uiso 1 1 calc R U . . .
H41B H 1.091179 0.904166 0.294570 0.034 Uiso 1 1 calc R U . . .
C42 C 1.0364(6) 0.9104(4) 0.4191(4) 0.0345(9) Uani 1 1 d . . . . .
H42A H 1.108351 0.984202 0.453760 0.052 Uiso 1 1 calc R U . . .
H42B H 1.034069 0.869126 0.467724 0.052 Uiso 1 1 calc R U . . .
H42C H 0.939185 0.912122 0.387468 0.052 Uiso 1 1 calc R U . . .
C43 C 0.5023(5) 0.2282(3) 0.9602(3) 0.0301(8) Uani 1 1 d . . . . .
H43 H 0.587767 0.269804 1.025049 0.036 Uiso 1 1 calc R U . . .
C44 C 0.4986(5) 0.1124(4) 0.9383(4) 0.0343(9) Uani 1 1 d . . . . .
H44A H 0.492943 0.085446 0.996371 0.041 Uiso 1 1 calc R U . . .
H44B H 0.408573 0.065688 0.878972 0.041 Uiso 1 1 calc R U . . .
C45 C 0.6290(6) 0.1029(4) 0.9188(5) 0.0412(11) Uani 1 1 d . . . . .
H45A H 0.625360 0.029280 0.913520 0.062 Uiso 1 1 calc R U . . .
H45B H 0.719133 0.153762 0.974367 0.062 Uiso 1 1 calc R U . . .
H45C H 0.627578 0.119305 0.855810 0.062 Uiso 1 1 calc R U . . .
C46 C 0.3700(6) 0.2384(4) 0.9782(4) 0.0367(10) Uani 1 1 d . . . . .
H46A H 0.282801 0.202724 0.914563 0.044 Uiso 1 1 calc R U . . .
H46B H 0.352245 0.200321 1.027863 0.044 Uiso 1 1 calc R U . . .
C47 C 0.3877(7) 0.3542(4) 1.0164(4) 0.0430(11) Uani 1 1 d . . . . .
H47A H 0.303669 0.355807 1.033289 0.065 Uiso 1 1 calc R U . . .
H47B H 0.392755 0.390059 0.964081 0.065 Uiso 1 1 calc R U . . .
H47C H 0.478089 0.391770 1.076505 0.065 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C8 1.908(4) . ?
Br2 C12 1.906(5) . ?
O1 C21 1.224(5) . ?
O2 C22 1.220(5) . ?
O3 C23 1.221(5) . ?
O4 C24 1.223(5) . ?
O5 C1 1.375(4) . ?
O5 C25 1.420(4) . ?
O6 C18 1.372(5) . ?
O6 C25 1.406(5) . ?
N1 C21 1.392(5) . ?
N1 C22 1.395(5) . ?
N1 C38 1.494(5) . ?
N2 C24 1.391(5) . ?
N2 C23 1.406(5) . ?
N2 C43 1.489(5) . ?
C1 C20 1.396(5) . ?
C1 C2 1.406(5) . ?
C2 C3 1.369(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.406(5) . ?
C3 C21 1.486(5) . ?
C4 C6 1.395(5) . ?
C4 C5 1.425(5) . ?
C5 C9 1.428(5) . ?
C5 C20 1.443(5) . ?
C6 C7 1.359(6) . ?
C6 C22 1.503(5) . ?
C7 C8 1.401(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.466(5) . ?
C10 C12 1.388(6) . ?
C10 C11 1.433(5) . ?
C11 C15 1.425(5) . ?
C11 C19 1.439(5) . ?
C12 C13 1.390(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.376(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(5) . ?
C14 C23 1.476(5) . ?
C15 C16 1.404(5) . ?
C16 C17 1.367(5) . ?
C16 C24 1.491(5) . ?
C17 C18 1.415(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.401(5) . ?
C19 C20 1.480(5) . ?
C25 C32 1.519(6) . ?
C25 C26 1.524(5) . ?
C26 C31 1.390(6) . ?
C26 C27 1.395(6) . ?
C27 C28 1.388(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.389(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.372(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.394(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.393(6) . ?
C32 C37 1.405(6) . ?
C33 C34 1.398(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(8) . ?
C34 H34 0.9500 . ?
C35 C36 1.395(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.386(7) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.529(6) . ?
C38 C41 1.540(6) . ?
C38 H38 1.0000 . ?
C39 C40 1.523(6) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.517(6) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C46 1.515(7) . ?
C43 C44 1.540(7) . ?
C43 H43 1.0000 . ?
C44 C45 1.502(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.514(7) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O5 C25 120.7(3) . . ?
C18 O6 C25 121.6(3) . . ?
C21 N1 C22 122.9(3) . . ?
C21 N1 C38 117.3(3) . . ?
C22 N1 C38 119.5(3) . . ?
C24 N2 C23 123.0(3) . . ?
C24 N2 C43 119.9(3) . . ?
C23 N2 C43 117.1(3) . . ?
O5 C1 C20 126.3(3) . . ?
O5 C1 C2 110.2(3) . . ?
C20 C1 C2 123.3(3) . . ?
C3 C2 C1 120.5(3) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 119.3(3) . . ?
C2 C3 C21 120.0(3) . . ?
C4 C3 C21 120.7(3) . . ?
C6 C4 C3 119.7(3) . . ?
C6 C4 C5 120.1(4) . . ?
C3 C4 C5 120.1(3) . . ?
C4 C5 C9 117.9(3) . . ?
C4 C5 C20 120.5(3) . . ?
C9 C5 C20 121.5(3) . . ?
C7 C6 C4 121.6(4) . . ?
C7 C6 C22 118.3(4) . . ?
C4 C6 C22 119.9(4) . . ?
C6 C7 C8 119.1(4) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C7 C8 C9 121.7(4) . . ?
C7 C8 Br1 114.1(3) . . ?
C9 C8 Br1 124.1(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C5 118.3(3) . . ?
C8 C9 C10 123.5(4) . . ?
C5 C9 C10 118.3(3) . . ?
C12 C10 C11 119.3(3) . . ?
C12 C10 C9 122.6(3) . . ?
C11 C10 C9 118.1(3) . . ?
C15 C11 C10 116.8(3) . . ?
C15 C11 C19 121.1(3) . . ?
C10 C11 C19 121.9(3) . . ?
C10 C12 C13 122.0(4) . . ?
C10 C12 Br2 121.2(3) . . ?
C13 C12 Br2 116.8(3) . . ?
C10 C12 H12 119.0 . . ?
C13 C12 H12 119.0 . . ?
C14 C13 C12 119.6(4) . . ?
C14 C13 H13 120.2 . . ?
C12 C13 H13 120.2 . . ?
C13 C14 C15 119.9(4) . . ?
C13 C14 C23 118.9(4) . . ?
C15 C14 C23 121.2(4) . . ?
C16 C15 C14 118.8(3) . . ?
C16 C15 C11 119.9(3) . . ?
C14 C15 C11 121.2(4) . . ?
C17 C16 C15 119.5(3) . . ?
C17 C16 C24 119.3(3) . . ?
C15 C16 C24 121.2(3) . . ?
C16 C17 C18 120.9(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
O6 C18 C19 127.4(3) . . ?
O6 C18 C17 109.8(3) . . ?
C19 C18 C17 122.6(3) . . ?
C18 C19 C11 115.7(3) . . ?
C18 C19 C20 126.1(3) . . ?
C11 C19 C20 118.1(3) . . ?
C1 C20 C5 115.6(3) . . ?
C1 C20 C19 125.8(3) . . ?
C5 C20 C19 118.6(3) . . ?
O1 C21 N1 121.4(3) . . ?
O1 C21 C3 121.4(3) . . ?
N1 C21 C3 117.2(3) . . ?
O2 C22 N1 121.9(4) . . ?
O2 C22 C6 121.6(4) . . ?
N1 C22 C6 116.4(3) . . ?
O3 C23 N2 120.9(4) . . ?
O3 C23 C14 121.2(4) . . ?
N2 C23 C14 117.8(4) . . ?
O4 C24 N2 121.1(3) . . ?
O4 C24 C16 121.3(4) . . ?
N2 C24 C16 117.5(3) . . ?
O6 C25 O5 110.1(3) . . ?
O6 C25 C32 111.5(3) . . ?
O5 C25 C32 112.9(3) . . ?
O6 C25 C26 106.0(3) . . ?
O5 C25 C26 104.9(3) . . ?
C32 C25 C26 111.0(3) . . ?
C31 C26 C27 119.0(4) . . ?
C31 C26 C25 121.2(4) . . ?
C27 C26 C25 119.8(4) . . ?
C28 C27 C26 120.3(5) . . ?
C28 C27 H27 119.9 . . ?
C26 C27 H27 119.9 . . ?
C27 C28 C29 120.2(5) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C30 C29 C28 119.7(5) . . ?
C30 C29 H29 120.2 . . ?
C28 C29 H29 120.2 . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 H30 119.7 . . ?
C26 C31 C30 120.1(4) . . ?
C26 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C33 C32 C37 118.9(4) . . ?
C33 C32 C25 121.8(4) . . ?
C37 C32 C25 119.0(4) . . ?
C32 C33 C34 120.2(4) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C35 C34 C33 120.3(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C34 C35 C36 120.0(5) . . ?
C34 C35 H35 120.0 . . ?
C36 C35 H35 120.0 . . ?
C37 C36 C35 120.0(5) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C32 120.6(5) . . ?
C36 C37 H37 119.7 . . ?
C32 C37 H37 119.7 . . ?
N1 C38 C39 110.1(3) . . ?
N1 C38 C41 111.9(3) . . ?
C39 C38 C41 114.2(3) . . ?
N1 C38 H38 106.8 . . ?
C39 C38 H38 106.8 . . ?
C41 C38 H38 106.8 . . ?
C40 C39 C38 112.3(4) . . ?
C40 C39 H39A 109.1 . . ?
C38 C39 H39A 109.1 . . ?
C40 C39 H39B 109.1 . . ?
C38 C39 H39B 109.1 . . ?
H39A C39 H39B 107.9 . . ?
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 114.3(4) . . ?
C42 C41 H41A 108.7 . . ?
C38 C41 H41A 108.7 . . ?
C42 C41 H41B 108.7 . . ?
C38 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 C46 112.9(4) . . ?
N2 C43 C44 111.8(4) . . ?
C46 C43 C44 114.3(4) . . ?
N2 C43 H43 105.6 . . ?
C46 C43 H43 105.6 . . ?
C44 C43 H43 105.6 . . ?
C45 C44 C43 113.9(4) . . ?
C45 C44 H44A 108.8 . . ?
C43 C44 H44A 108.8 . . ?
C45 C44 H44B 108.8 . . ?
C43 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C47 C46 C43 113.1(4) . . ?
C47 C46 H46A 109.0 . . ?
C43 C46 H46A 109.0 . . ?
C47 C46 H46B 109.0 . . ?
C43 C46 H46B 109.0 . . ?
H46A C46 H46B 107.8 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 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
C25 O5 C1 C20 -40.3(5) . . . . ?
C25 O5 C1 C2 143.6(3) . . . . ?
O5 C1 C2 C3 -178.4(3) . . . . ?
C20 C1 C2 C3 5.3(6) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
C1 C2 C3 C21 179.9(3) . . . . ?
C2 C3 C4 C6 170.3(4) . . . . ?
C21 C3 C4 C6 -8.9(6) . . . . ?
C2 C3 C4 C5 -7.2(6) . . . . ?
C21 C3 C4 C5 173.5(3) . . . . ?
C6 C4 C5 C9 8.8(5) . . . . ?
C3 C4 C5 C9 -173.6(3) . . . . ?
C6 C4 C5 C20 -169.2(4) . . . . ?
C3 C4 C5 C20 8.3(6) . . . . ?
C3 C4 C6 C7 -176.1(4) . . . . ?
C5 C4 C6 C7 1.4(6) . . . . ?
C3 C4 C6 C22 -1.3(6) . . . . ?
C5 C4 C6 C22 176.2(4) . . . . ?
C4 C6 C7 C8 -7.4(6) . . . . ?
C22 C6 C7 C8 177.7(4) . . . . ?
C6 C7 C8 C9 3.0(7) . . . . ?
C6 C7 C8 Br1 179.0(3) . . . . ?
C7 C8 C9 C5 7.2(6) . . . . ?
Br1 C8 C9 C5 -168.4(3) . . . . ?
C7 C8 C9 C10 -173.6(4) . . . . ?
Br1 C8 C9 C10 10.8(6) . . . . ?
C4 C5 C9 C8 -12.8(5) . . . . ?
C20 C5 C9 C8 165.2(4) . . . . ?
C4 C5 C9 C10 168.0(3) . . . . ?
C20 C5 C9 C10 -14.0(5) . . . . ?
C8 C9 C10 C12 24.9(6) . . . . ?
C5 C9 C10 C12 -155.9(4) . . . . ?
C8 C9 C10 C11 -157.5(4) . . . . ?
C5 C9 C10 C11 21.7(5) . . . . ?
C12 C10 C11 C15 -11.7(5) . . . . ?
C9 C10 C11 C15 170.7(3) . . . . ?
C12 C10 C11 C19 163.9(4) . . . . ?
C9 C10 C11 C19 -13.8(5) . . . . ?
C11 C10 C12 C13 11.0(6) . . . . ?
C9 C10 C12 C13 -171.5(4) . . . . ?
C11 C10 C12 Br2 -170.3(3) . . . . ?
C9 C10 C12 Br2 7.2(6) . . . . ?
C10 C12 C13 C14 -2.0(7) . . . . ?
Br2 C12 C13 C14 179.2(4) . . . . ?
C12 C13 C14 C15 -5.9(7) . . . . ?
C12 C13 C14 C23 176.5(4) . . . . ?
C13 C14 C15 C16 -173.6(4) . . . . ?
C23 C14 C15 C16 4.0(6) . . . . ?
C13 C14 C15 C11 4.6(6) . . . . ?
C23 C14 C15 C11 -177.8(4) . . . . ?
C10 C11 C15 C16 -177.7(3) . . . . ?
C19 C11 C15 C16 6.7(6) . . . . ?
C10 C11 C15 C14 4.2(6) . . . . ?
C19 C11 C15 C14 -171.4(4) . . . . ?
C14 C15 C16 C17 173.1(4) . . . . ?
C11 C15 C16 C17 -5.1(6) . . . . ?
C14 C15 C16 C24 -3.9(6) . . . . ?
C11 C15 C16 C24 177.9(3) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C24 C16 C17 C18 176.7(4) . . . . ?
C25 O6 C18 C19 35.2(6) . . . . ?
C25 O6 C18 C17 -150.0(3) . . . . ?
C16 C17 C18 O6 -170.6(4) . . . . ?
C16 C17 C18 C19 4.6(6) . . . . ?
O6 C18 C19 C11 171.3(4) . . . . ?
C17 C18 C19 C11 -2.9(6) . . . . ?
O6 C18 C19 C20 -4.2(6) . . . . ?
C17 C18 C19 C20 -178.5(4) . . . . ?
C15 C11 C19 C18 -2.6(5) . . . . ?
C10 C11 C19 C18 -178.0(4) . . . . ?
C15 C11 C19 C20 173.3(3) . . . . ?
C10 C11 C19 C20 -2.1(5) . . . . ?
O5 C1 C20 C5 -179.7(3) . . . . ?
C2 C1 C20 C5 -4.1(5) . . . . ?
O5 C1 C20 C19 1.6(6) . . . . ?
C2 C1 C20 C19 177.3(4) . . . . ?
C4 C5 C20 C1 -2.7(5) . . . . ?
C9 C5 C20 C1 179.4(3) . . . . ?
C4 C5 C20 C19 176.1(3) . . . . ?
C9 C5 C20 C19 -1.9(5) . . . . ?
C18 C19 C20 C1 4.1(6) . . . . ?
C11 C19 C20 C1 -171.4(4) . . . . ?
C18 C19 C20 C5 -174.5(4) . . . . ?
C11 C19 C20 C5 10.0(5) . . . . ?
C22 N1 C21 O1 -169.7(4) . . . . ?
C38 N1 C21 O1 4.0(6) . . . . ?
C22 N1 C21 C3 11.0(6) . . . . ?
C38 N1 C21 C3 -175.3(3) . . . . ?
C2 C3 C21 O1 6.1(6) . . . . ?
C4 C3 C21 O1 -174.6(4) . . . . ?
C2 C3 C21 N1 -174.6(3) . . . . ?
C4 C3 C21 N1 4.7(5) . . . . ?
C21 N1 C22 O2 160.8(4) . . . . ?
C38 N1 C22 O2 -12.9(6) . . . . ?
C21 N1 C22 C6 -20.8(6) . . . . ?
C38 N1 C22 C6 165.6(3) . . . . ?
C7 C6 C22 O2 9.2(6) . . . . ?
C4 C6 C22 O2 -165.8(4) . . . . ?
C7 C6 C22 N1 -169.3(4) . . . . ?
C4 C6 C22 N1 15.8(6) . . . . ?
C24 N2 C23 O3 176.2(4) . . . . ?
C43 N2 C23 O3 -4.1(7) . . . . ?
C24 N2 C23 C14 -6.5(6) . . . . ?
C43 N2 C23 C14 173.2(4) . . . . ?
C13 C14 C23 O3 -4.1(7) . . . . ?
C15 C14 C23 O3 178.3(4) . . . . ?
C13 C14 C23 N2 178.6(4) . . . . ?
C15 C14 C23 N2 1.0(6) . . . . ?
C23 N2 C24 O4 -175.6(4) . . . . ?
C43 N2 C24 O4 4.7(6) . . . . ?
C23 N2 C24 C16 6.6(6) . . . . ?
C43 N2 C24 C16 -173.2(4) . . . . ?
C17 C16 C24 O4 4.0(6) . . . . ?
C15 C16 C24 O4 -179.0(4) . . . . ?
C17 C16 C24 N2 -178.2(4) . . . . ?
C15 C16 C24 N2 -1.2(6) . . . . ?
C18 O6 C25 O5 -72.3(4) . . . . ?
C18 O6 C25 C32 53.8(4) . . . . ?
C18 O6 C25 C26 174.7(3) . . . . ?
C1 O5 C25 O6 76.7(4) . . . . ?
C1 O5 C25 C32 -48.6(5) . . . . ?
C1 O5 C25 C26 -169.6(3) . . . . ?
O6 C25 C26 C31 -18.7(6) . . . . ?
O5 C25 C26 C31 -135.2(4) . . . . ?
C32 C25 C26 C31 102.6(5) . . . . ?
O6 C25 C26 C27 162.6(5) . . . . ?
O5 C25 C26 C27 46.0(6) . . . . ?
C32 C25 C26 C27 -76.2(6) . . . . ?
C31 C26 C27 C28 -3.7(10) . . . . ?
C25 C26 C27 C28 175.1(6) . . . . ?
C26 C27 C28 C29 1.4(12) . . . . ?
C27 C28 C29 C30 1.2(13) . . . . ?
C28 C29 C30 C31 -1.4(11) . . . . ?
C27 C26 C31 C30 3.5(8) . . . . ?
C25 C26 C31 C30 -175.3(5) . . . . ?
C29 C30 C31 C26 -0.9(9) . . . . ?
O6 C25 C32 C33 -153.1(4) . . . . ?
O5 C25 C32 C33 -28.5(5) . . . . ?
C26 C25 C32 C33 88.9(5) . . . . ?
O6 C25 C32 C37 33.4(5) . . . . ?
O5 C25 C32 C37 158.0(4) . . . . ?
C26 C25 C32 C37 -84.5(5) . . . . ?
C37 C32 C33 C34 -2.6(7) . . . . ?
C25 C32 C33 C34 -176.1(4) . . . . ?
C32 C33 C34 C35 0.6(8) . . . . ?
C33 C34 C35 C36 1.4(9) . . . . ?
C34 C35 C36 C37 -1.5(9) . . . . ?
C35 C36 C37 C32 -0.5(8) . . . . ?
C33 C32 C37 C36 2.6(7) . . . . ?
C25 C32 C37 C36 176.3(4) . . . . ?
C21 N1 C38 C39 -92.2(4) . . . . ?
C22 N1 C38 C39 81.8(5) . . . . ?
C21 N1 C38 C41 139.7(4) . . . . ?
C22 N1 C38 C41 -46.3(5) . . . . ?
N1 C38 C39 C40 172.7(4) . . . . ?
C41 C38 C39 C40 -60.5(5) . . . . ?
N1 C38 C41 C42 -46.5(5) . . . . ?
C39 C38 C41 C42 -172.3(4) . . . . ?
C24 N2 C43 C46 -70.5(5) . . . . ?
C23 N2 C43 C46 109.7(5) . . . . ?
C24 N2 C43 C44 60.2(5) . . . . ?
C23 N2 C43 C44 -119.6(4) . . . . ?
N2 C43 C44 C45 49.1(6) . . . . ?
C46 C43 C44 C45 179.0(4) . . . . ?
N2 C43 C46 C47 -60.2(5) . . . . ?
C44 C43 C46 C47 170.4(4) . . . . ?

_refine_diff_density_max         1.387
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_1071_ON207
_database_code_depnum_ccdc_archive 'CCDC 2284413'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H58 N2 O6 Si'
_chemical_formula_sum            'C52 H58 N2 O6 Si'
_chemical_formula_weight         835.09

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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.9749(11)
_cell_length_b                   13.6186(14)
_cell_length_c                   15.4930(17)
_cell_angle_alpha                70.251(5)
_cell_angle_beta                 84.855(6)
_cell_angle_gamma                66.898(7)
_cell_volume                     2184.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      3.74
_cell_measurement_theta_max      72.27

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_F_000             892
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.196
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.843
_shelx_estimated_absorpt_T_max   0.906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6511
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51470
_diffrn_reflns_av_unetI/netI     0.0153
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.034
_diffrn_reflns_theta_max         72.302
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8608
_reflns_number_gt                7891
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0723P)²+1.0397P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8608
_refine_ls_number_parameters     563
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1245
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_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
Si1 Si -0.07698(3) 0.90985(3) 0.27815(3) 0.02393(11) Uani 1 1 d . . . . .
O1 O -0.18084(10) 0.61634(10) 0.65207(7) 0.0322(2) Uani 1 1 d . . . . .
O2 O 0.38260(10) 0.87311(9) 0.04990(7) 0.0322(2) Uani 1 1 d . . . . .
O3 O 0.65724(11) 0.50699(10) 0.13890(8) 0.0368(3) Uani 1 1 d . . . . .
O4 O 0.17640(10) 0.35706(10) 0.80792(7) 0.0337(3) Uani 1 1 d . . . . .
O5 O -0.07304(9) 0.78026(8) 0.33217(7) 0.0254(2) Uani 1 1 d . . . . .
O6 O 0.06827(9) 0.88994(8) 0.28153(7) 0.0253(2) Uani 1 1 d . . . . .
N1 N -0.00309(11) 0.49019(11) 0.73301(8) 0.0269(3) Uani 1 1 d . . . . .
N2 N 0.52300(12) 0.69161(11) 0.09320(9) 0.0296(3) Uani 1 1 d . . . . .
C1 C -0.07114(13) 0.56754(12) 0.65212(10) 0.0261(3) Uani 1 1 d . . . . .
C2 C -0.00364(13) 0.59018(12) 0.56732(10) 0.0248(3) Uani 1 1 d . . . . .
C3 C -0.06487(13) 0.66909(12) 0.48689(10) 0.0250(3) Uani 1 1 d . . . . .
H3 H -0.151180 0.702022 0.484195 0.030 Uiso 1 1 calc R U . . .
C4 C -0.00193(13) 0.70202(12) 0.40837(10) 0.0243(3) Uani 1 1 d . . . . .
C5 C 0.12501(13) 0.65318(12) 0.40866(10) 0.0230(3) Uani 1 1 d . . . . .
C6 C 0.20033(13) 0.69074(12) 0.33468(10) 0.0237(3) Uani 1 1 d . . . . .
C7 C 0.16693(13) 0.80039(12) 0.27169(10) 0.0242(3) Uani 1 1 d . . . . .
C8 C 0.23865(13) 0.82759(12) 0.19810(10) 0.0258(3) Uani 1 1 d . . . . .
H8 H 0.213387 0.903008 0.156812 0.031 Uiso 1 1 calc R U . . .
C9 C 0.34484(13) 0.74662(12) 0.18502(10) 0.0256(3) Uani 1 1 d . . . . .
C10 C 0.41632(14) 0.77716(13) 0.10416(10) 0.0272(3) Uani 1 1 d . . . . .
C11 C 0.56664(14) 0.57945(13) 0.15368(11) 0.0294(3) Uani 1 1 d . . . . .
C12 C 0.49712(13) 0.55401(13) 0.23703(10) 0.0264(3) Uani 1 1 d . . . . .
C13 C 0.38721(13) 0.63640(12) 0.24997(10) 0.0248(3) Uani 1 1 d . . . . .
C14 C 0.54044(13) 0.44775(12) 0.30133(11) 0.0274(3) Uani 1 1 d . . . . .
H14 H 0.612039 0.391034 0.290463 0.033 Uiso 1 1 calc R U . . .
C15 C 0.48063(13) 0.42161(12) 0.38286(10) 0.0258(3) Uani 1 1 d . . . . .
C16 C 0.37278(13) 0.50348(12) 0.39927(10) 0.0249(3) Uani 1 1 d . . . . .
C17 C 0.31918(13) 0.60987(12) 0.32810(10) 0.0240(3) Uani 1 1 d . . . . .
C18 C 0.31292(13) 0.48860(12) 0.48736(10) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.37290(14) 0.41112(13) 0.57093(11) 0.0280(3) Uani 1 1 d . . . . .
H19 H 0.458279 0.370513 0.572892 0.034 Uiso 1 1 calc R U . . .
C20 C 0.31083(14) 0.39183(13) 0.65151(10) 0.0287(3) Uani 1 1 d . . . . .
H20 H 0.354138 0.339050 0.707384 0.034 Uiso 1 1 calc R U . . .
C21 C 0.18659(14) 0.44923(12) 0.65031(10) 0.0256(3) Uani 1 1 d . . . . .
C22 C 0.12370(13) 0.53266(12) 0.56859(10) 0.0242(3) Uani 1 1 d . . . . .
C23 C 0.18709(13) 0.55819(12) 0.48767(10) 0.0237(3) Uani 1 1 d . . . . .
C24 C 0.12233(14) 0.42654(12) 0.73650(10) 0.0268(3) Uani 1 1 d . . . . .
C25 C -0.06300(14) 0.47946(13) 0.82298(10) 0.0292(3) Uani 1 1 d . . . . .
H25 H 0.000360 0.418319 0.870427 0.035 Uiso 1 1 calc R U . . .
C26 C -0.09566(15) 0.58701(14) 0.84705(11) 0.0340(3) Uani 1 1 d . . . . .
H26A H -0.158221 0.650268 0.801420 0.041 Uiso 1 1 calc R U . . .
H26B H -0.131694 0.576549 0.907910 0.041 Uiso 1 1 calc R U . . .
C27 C 0.01216(18) 0.61920(17) 0.84939(15) 0.0457(4) Uani 1 1 d . . . . .
H27A H 0.041865 0.639474 0.787450 0.069 Uiso 1 1 calc R U . . .
H27B H 0.077292 0.554900 0.890763 0.069 Uiso 1 1 calc R U . . .
H27C H -0.013364 0.683908 0.871450 0.069 Uiso 1 1 calc R U . . .
C28 C -0.16787(15) 0.44012(14) 0.82923(11) 0.0338(3) Uani 1 1 d . . . . .
H28A H -0.242735 0.506072 0.800195 0.041 Uiso 1 1 calc R U . . .
H28B H -0.148788 0.386356 0.794947 0.041 Uiso 1 1 calc R U . . .
C29 C -0.19027(17) 0.38308(16) 0.92844(12) 0.0393(4) Uani 1 1 d . . . . .
H29A H -0.256784 0.357811 0.929793 0.059 Uiso 1 1 calc R U . . .
H29B H -0.212141 0.436993 0.961986 0.059 Uiso 1 1 calc R U . . .
H29C H -0.116305 0.317739 0.957363 0.059 Uiso 1 1 calc R U . . .
C30 C 0.59796(15) 0.71929(14) 0.01278(11) 0.0339(3) Uani 1 1 d . . . . .
H30 H 0.674086 0.650116 0.021162 0.041 Uiso 1 1 calc R U . . .
C31 C 0.53424(17) 0.74081(15) -0.07650(12) 0.0387(4) Uani 1 1 d . . . . .
H31A H 0.460585 0.811425 -0.088626 0.046 Uiso 1 1 calc R U . . .
H31B H 0.588931 0.753038 -0.127275 0.046 Uiso 1 1 calc R U . . .
C32 C 0.4976(2) 0.64746(17) -0.07767(14) 0.0479(5) Uani 1 1 d . . . . .
H32A H 0.466564 0.663876 -0.139539 0.072 Uiso 1 1 calc R U . . .
H32B H 0.433925 0.642159 -0.034044 0.072 Uiso 1 1 calc R U . . .
H32C H 0.568272 0.575572 -0.060186 0.072 Uiso 1 1 calc R U . . .
C33 C 0.63771(16) 0.81526(15) 0.01118(11) 0.0358(4) Uani 1 1 d . . . . .
H33A H 0.574697 0.889301 -0.022972 0.043 Uiso 1 1 calc R U . . .
H33B H 0.645549 0.813506 0.074811 0.043 Uiso 1 1 calc R U . . .
C34 C 0.75734(17) 0.80262(17) -0.03361(13) 0.0431(4) Uani 1 1 d . . . . .
H34A H 0.753418 0.792991 -0.093009 0.065 Uiso 1 1 calc R U . . .
H34B H 0.822476 0.736246 0.006050 0.065 Uiso 1 1 calc R U . . .
H34C H 0.773891 0.870409 -0.042997 0.065 Uiso 1 1 calc R U . . .
C35 C 0.53425(13) 0.30395(12) 0.44830(10) 0.0264(3) Uani 1 1 d . . . . .
C36 C 0.64953(14) 0.26064(12) 0.48974(10) 0.0269(3) Uani 1 1 d . . . . .
H36 H 0.699565 0.302968 0.470897 0.032 Uiso 1 1 calc R U . . .
C37 C 0.69249(13) 0.15515(13) 0.55902(10) 0.0273(3) Uani 1 1 d . . . . .
H37 H 0.770969 0.127393 0.587411 0.033 Uiso 1 1 calc R U . . .
C38 C 0.62238(14) 0.09023(13) 0.58705(10) 0.0280(3) Uani 1 1 d . . . . .
C39 C 0.50981(14) 0.13210(13) 0.54008(11) 0.0298(3) Uani 1 1 d . . . . .
H39 H 0.462355 0.087267 0.555101 0.036 Uiso 1 1 calc R U . . .
C40 C 0.46592(14) 0.23719(13) 0.47230(11) 0.0285(3) Uani 1 1 d . . . . .
H40 H 0.388852 0.263752 0.442104 0.034 Uiso 1 1 calc R U . . .
C41 C 0.65960(15) -0.01904(13) 0.66925(11) 0.0312(3) Uani 1 1 d . . . . .
C42 C 0.79356(15) -0.06517(14) 0.69945(12) 0.0348(3) Uani 1 1 d . . . . .
H42A H 0.844159 -0.081545 0.648768 0.052 Uiso 1 1 calc R U . . .
H42B H 0.812801 -0.134746 0.752353 0.052 Uiso 1 1 calc R U . . .
H42C H 0.809697 -0.008816 0.716610 0.052 Uiso 1 1 calc R U . . .
C43 C 0.63732(17) -0.11133(14) 0.64650(13) 0.0390(4) Uani 1 1 d . . . . .
H43A H 0.551018 -0.085202 0.629583 0.058 Uiso 1 1 calc R U . . .
H43B H 0.660472 -0.180189 0.700306 0.058 Uiso 1 1 calc R U . . .
H43C H 0.686251 -0.127527 0.595072 0.058 Uiso 1 1 calc R U . . .
C44 C 0.58039(16) 0.00946(16) 0.74851(12) 0.0387(4) Uani 1 1 d . . . . .
H44A H 0.597411 0.066295 0.764243 0.058 Uiso 1 1 calc R U . . .
H44B H 0.599154 -0.059173 0.802265 0.058 Uiso 1 1 calc R U . . .
H44C H 0.494311 0.039341 0.729334 0.058 Uiso 1 1 calc R U . . .
C45 C -0.15054(14) 1.00884(13) 0.34587(11) 0.0310(3) Uani 1 1 d . . . . .
C46 C -0.09084(18) 0.95073(16) 0.44359(13) 0.0425(4) Uani 1 1 d . . . . .
H46A H -0.108761 0.883099 0.474097 0.064 Uiso 1 1 calc R U . . .
H46B H -0.123091 1.003122 0.478610 0.064 Uiso 1 1 calc R U . . .
H46C H -0.002662 0.928963 0.440282 0.064 Uiso 1 1 calc R U . . .
C47 C -0.28703(16) 1.03693(19) 0.35123(15) 0.0477(5) Uani 1 1 d . . . . .
H47A H -0.326515 1.080557 0.289800 0.071 Uiso 1 1 calc R U . . .
H47B H -0.320807 1.081597 0.392279 0.071 Uiso 1 1 calc R U . . .
H47C H -0.301376 0.966662 0.375038 0.071 Uiso 1 1 calc R U . . .
C48 C -0.13075(19) 1.12056(16) 0.30415(15) 0.0470(5) Uani 1 1 d . . . . .
H48A H -0.043707 1.103882 0.297128 0.070 Uiso 1 1 calc R U . . .
H48B H -0.161879 1.165964 0.344893 0.070 Uiso 1 1 calc R U . . .
H48C H -0.174078 1.162795 0.243939 0.070 Uiso 1 1 calc R U . . .
C49 C -0.13877(14) 0.94938(13) 0.15888(10) 0.0297(3) Uani 1 1 d . . . . .
C50 C -0.26325(15) 0.94034(14) 0.16218(11) 0.0341(3) Uani 1 1 d . . . . .
H50A H -0.254689 0.862886 0.197932 0.051 Uiso 1 1 calc R U . . .
H50B H -0.293829 0.959458 0.099586 0.051 Uiso 1 1 calc R U . . .
H50C H -0.320544 0.992908 0.191105 0.051 Uiso 1 1 calc R U . . .
C51 C -0.15171(18) 1.07027(16) 0.10073(13) 0.0433(4) Uani 1 1 d . . . . .
H51A H -0.212555 1.124436 0.126550 0.065 Uiso 1 1 calc R U . . .
H51B H -0.177505 1.086213 0.037490 0.065 Uiso 1 1 calc R U . . .
H51C H -0.073317 1.077137 0.101124 0.065 Uiso 1 1 calc R U . . .
C52 C -0.05208(16) 0.86563(16) 0.11308(12) 0.0389(4) Uani 1 1 d . . . . .
H52A H 0.027282 0.871748 0.107742 0.058 Uiso 1 1 calc R U . . .
H52B H -0.085863 0.883399 0.051799 0.058 Uiso 1 1 calc R U . . .
H52C H -0.042460 0.788411 0.150530 0.058 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O6 1.6547(11) . ?
Si1 O5 1.6615(11) . ?
Si1 C49 1.8742(16) . ?
Si1 C45 1.8848(16) . ?
O1 C1 1.2174(19) . ?
O2 C10 1.2172(19) . ?
O3 C11 1.2129(19) . ?
O4 C24 1.2161(19) . ?
O5 C4 1.3684(17) . ?
O6 C7 1.3671(17) . ?
N1 C1 1.4006(19) . ?
N1 C24 1.4040(19) . ?
N1 C25 1.4981(18) . ?
N2 C10 1.3946(19) . ?
N2 C11 1.407(2) . ?
N2 C30 1.4993(19) . ?
C1 C2 1.485(2) . ?
C2 C3 1.373(2) . ?
C2 C22 1.413(2) . ?
C3 C4 1.407(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.400(2) . ?
C5 C23 1.436(2) . ?
C5 C6 1.473(2) . ?
C6 C7 1.400(2) . ?
C6 C17 1.438(2) . ?
C7 C8 1.401(2) . ?
C8 C9 1.371(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.413(2) . ?
C9 C10 1.487(2) . ?
C11 C12 1.487(2) . ?
C12 C14 1.373(2) . ?
C12 C13 1.406(2) . ?
C13 C17 1.421(2) . ?
C14 C15 1.403(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.407(2) . ?
C15 C35 1.490(2) . ?
C16 C17 1.430(2) . ?
C16 C18 1.473(2) . ?
C18 C19 1.398(2) . ?
C18 C23 1.432(2) . ?
C19 C20 1.395(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.381(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.410(2) . ?
C21 C24 1.481(2) . ?
C22 C23 1.418(2) . ?
C25 C26 1.527(2) . ?
C25 C28 1.531(2) . ?
C25 H25 1.0000 . ?
C26 C27 1.524(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.523(2) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.524(2) . ?
C30 C33 1.549(2) . ?
C30 H30 1.0000 . ?
C31 C32 1.505(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.507(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.389(2) . ?
C35 C40 1.391(2) . ?
C36 C37 1.399(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(2) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(2) . ?
C38 C41 1.528(2) . ?
C39 C40 1.386(2) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C42 1.527(2) . ?
C41 C43 1.534(2) . ?
C41 C44 1.543(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C47 1.527(2) . ?
C45 C46 1.539(2) . ?
C45 C48 1.543(2) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.538(2) . ?
C49 C52 1.539(2) . ?
C49 C51 1.539(2) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Si1 O5 102.22(5) . . ?
O6 Si1 C49 112.69(6) . . ?
O5 Si1 C49 105.23(6) . . ?
O6 Si1 C45 103.76(6) . . ?
O5 Si1 C45 112.81(7) . . ?
C49 Si1 C45 119.01(7) . . ?
C4 O5 Si1 126.83(9) . . ?
C7 O6 Si1 128.04(9) . . ?
C1 N1 C24 123.78(12) . . ?
C1 N1 C25 119.38(12) . . ?
C24 N1 C25 116.67(12) . . ?
C10 N2 C11 124.17(13) . . ?
C10 N2 C30 118.89(12) . . ?
C11 N2 C30 116.94(12) . . ?
O1 C1 N1 121.15(13) . . ?
O1 C1 C2 121.49(13) . . ?
N1 C1 C2 117.33(13) . . ?
C3 C2 C22 119.34(13) . . ?
C3 C2 C1 119.91(13) . . ?
C22 C2 C1 120.74(13) . . ?
C2 C3 C4 121.13(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O5 C4 C5 123.06(13) . . ?
O5 C4 C3 115.65(13) . . ?
C5 C4 C3 121.23(13) . . ?
C4 C5 C23 117.25(13) . . ?
C4 C5 C6 125.53(13) . . ?
C23 C5 C6 117.22(13) . . ?
C7 C6 C17 117.09(13) . . ?
C7 C6 C5 125.09(13) . . ?
C17 C6 C5 117.79(13) . . ?
O6 C7 C6 122.71(13) . . ?
O6 C7 C8 115.20(12) . . ?
C6 C7 C8 121.88(13) . . ?
C9 C8 C7 120.74(13) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C13 119.77(14) . . ?
C8 C9 C10 119.42(13) . . ?
C13 C9 C10 120.78(13) . . ?
O2 C10 N2 121.63(14) . . ?
O2 C10 C9 121.05(13) . . ?
N2 C10 C9 117.32(13) . . ?
O3 C11 N2 121.58(14) . . ?
O3 C11 C12 121.52(14) . . ?
N2 C11 C12 116.90(13) . . ?
C14 C12 C13 119.81(14) . . ?
C14 C12 C11 119.19(13) . . ?
C13 C12 C11 120.99(13) . . ?
C12 C13 C9 119.61(14) . . ?
C12 C13 C17 120.51(13) . . ?
C9 C13 C17 119.87(13) . . ?
C12 C14 C15 121.04(13) . . ?
C12 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.41(13) . . ?
C14 C15 C35 117.14(13) . . ?
C16 C15 C35 122.43(13) . . ?
C15 C16 C17 118.87(13) . . ?
C15 C16 C18 123.99(13) . . ?
C17 C16 C18 117.09(13) . . ?
C13 C17 C16 118.51(13) . . ?
C13 C17 C6 119.65(13) . . ?
C16 C17 C6 121.83(13) . . ?
C19 C18 C23 118.24(13) . . ?
C19 C18 C16 123.46(13) . . ?
C23 C18 C16 118.30(13) . . ?
C20 C19 C18 121.80(14) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C21 C20 C19 120.20(14) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 119.76(14) . . ?
C20 C21 C24 119.28(13) . . ?
C22 C21 C24 120.87(13) . . ?
C21 C22 C2 119.59(13) . . ?
C21 C22 C23 120.50(13) . . ?
C2 C22 C23 119.91(13) . . ?
C22 C23 C18 118.69(13) . . ?
C22 C23 C5 119.81(13) . . ?
C18 C23 C5 121.49(13) . . ?
O4 C24 N1 121.24(14) . . ?
O4 C24 C21 121.36(14) . . ?
N1 C24 C21 117.38(12) . . ?
N1 C25 C26 110.35(13) . . ?
N1 C25 C28 113.55(13) . . ?
C26 C25 C28 114.30(13) . . ?
N1 C25 H25 106.0 . . ?
C26 C25 H25 106.0 . . ?
C28 C25 H25 106.0 . . ?
C27 C26 C25 113.83(14) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 111.68(14) . . ?
C29 C28 H28A 109.3 . . ?
C25 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C25 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 110.86(14) . . ?
N2 C30 C33 112.08(13) . . ?
C31 C30 C33 113.82(14) . . ?
N2 C30 H30 106.5 . . ?
C31 C30 H30 106.5 . . ?
C33 C30 H30 106.5 . . ?
C32 C31 C30 114.92(15) . . ?
C32 C31 H31A 108.5 . . ?
C30 C31 H31A 108.5 . . ?
C32 C31 H31B 108.5 . . ?
C30 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 111.05(15) . . ?
C34 C33 H33A 109.4 . . ?
C30 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C30 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 118.77(14) . . ?
C36 C35 C15 121.41(14) . . ?
C40 C35 C15 119.74(13) . . ?
C35 C36 C37 120.50(14) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C38 C37 C36 121.17(14) . . ?
C38 C37 H37 119.4 . . ?
C36 C37 H37 119.4 . . ?
C37 C38 C39 117.34(14) . . ?
C37 C38 C41 122.86(14) . . ?
C39 C38 C41 119.69(14) . . ?
C40 C39 C38 121.72(14) . . ?
C40 C39 H39 119.1 . . ?
C38 C39 H39 119.1 . . ?
C39 C40 C35 120.27(14) . . ?
C39 C40 H40 119.9 . . ?
C35 C40 H40 119.9 . . ?
C42 C41 C38 112.56(13) . . ?
C42 C41 C43 107.75(13) . . ?
C38 C41 C43 110.73(13) . . ?
C42 C41 C44 109.21(14) . . ?
C38 C41 C44 106.64(13) . . ?
C43 C41 C44 109.94(14) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C45 C46 109.22(15) . . ?
C47 C45 C48 108.40(15) . . ?
C46 C45 C48 107.60(15) . . ?
C47 C45 Si1 111.59(12) . . ?
C46 C45 Si1 108.07(11) . . ?
C48 C45 Si1 111.85(12) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C52 107.63(14) . . ?
C50 C49 C51 109.43(13) . . ?
C52 C49 C51 109.25(14) . . ?
C50 C49 Si1 110.15(11) . . ?
C52 C49 Si1 108.97(10) . . ?
C51 C49 Si1 111.32(12) . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 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
O6 Si1 O5 C4 39.72(12) . . . . ?
C49 Si1 O5 C4 157.63(12) . . . . ?
C45 Si1 O5 C4 -71.08(13) . . . . ?
O5 Si1 O6 C7 38.41(13) . . . . ?
C49 Si1 O6 C7 -74.05(13) . . . . ?
C45 Si1 O6 C7 155.89(12) . . . . ?
C24 N1 C1 O1 176.18(14) . . . . ?
C25 N1 C1 O1 -8.8(2) . . . . ?
C24 N1 C1 C2 -5.7(2) . . . . ?
C25 N1 C1 C2 169.32(13) . . . . ?
O1 C1 C2 C3 1.1(2) . . . . ?
N1 C1 C2 C3 -176.99(13) . . . . ?
O1 C1 C2 C22 -179.92(14) . . . . ?
N1 C1 C2 C22 2.0(2) . . . . ?
C22 C2 C3 C4 -6.6(2) . . . . ?
C1 C2 C3 C4 172.38(13) . . . . ?
Si1 O5 C4 C5 -65.26(18) . . . . ?
Si1 O5 C4 C3 117.42(13) . . . . ?
C2 C3 C4 O5 179.25(13) . . . . ?
C2 C3 C4 C5 1.9(2) . . . . ?
O5 C4 C5 C23 -169.13(12) . . . . ?
C3 C4 C5 C23 8.1(2) . . . . ?
O5 C4 C5 C6 10.7(2) . . . . ?
C3 C4 C5 C6 -172.13(13) . . . . ?
C4 C5 C6 C7 25.6(2) . . . . ?
C23 C5 C6 C7 -154.61(14) . . . . ?
C4 C5 C6 C17 -156.56(14) . . . . ?
C23 C5 C6 C17 23.26(19) . . . . ?
Si1 O6 C7 C6 -65.24(18) . . . . ?
Si1 O6 C7 C8 119.91(13) . . . . ?
C17 C6 C7 O6 -166.65(13) . . . . ?
C5 C6 C7 O6 11.2(2) . . . . ?
C17 C6 C7 C8 7.9(2) . . . . ?
C5 C6 C7 C8 -174.27(13) . . . . ?
O6 C7 C8 C9 175.20(13) . . . . ?
C6 C7 C8 C9 0.3(2) . . . . ?
C7 C8 C9 C13 -4.6(2) . . . . ?
C7 C8 C9 C10 177.55(13) . . . . ?
C11 N2 C10 O2 179.82(15) . . . . ?
C30 N2 C10 O2 0.4(2) . . . . ?
C11 N2 C10 C9 -0.2(2) . . . . ?
C30 N2 C10 C9 -179.64(13) . . . . ?
C8 C9 C10 O2 0.7(2) . . . . ?
C13 C9 C10 O2 -177.15(14) . . . . ?
C8 C9 C10 N2 -179.29(14) . . . . ?
C13 C9 C10 N2 2.9(2) . . . . ?
C10 N2 C11 O3 176.73(15) . . . . ?
C30 N2 C11 O3 -3.8(2) . . . . ?
C10 N2 C11 C12 -3.8(2) . . . . ?
C30 N2 C11 C12 175.67(14) . . . . ?
O3 C11 C12 C14 3.9(2) . . . . ?
N2 C11 C12 C14 -175.64(14) . . . . ?
O3 C11 C12 C13 -175.08(15) . . . . ?
N2 C11 C12 C13 5.4(2) . . . . ?
C14 C12 C13 C9 178.09(14) . . . . ?
C11 C12 C13 C9 -3.0(2) . . . . ?
C14 C12 C13 C17 -1.4(2) . . . . ?
C11 C12 C13 C17 177.56(13) . . . . ?
C8 C9 C13 C12 -179.05(14) . . . . ?
C10 C9 C13 C12 -1.2(2) . . . . ?
C8 C9 C13 C17 0.4(2) . . . . ?
C10 C9 C13 C17 178.24(13) . . . . ?
C13 C12 C14 C15 -3.9(2) . . . . ?
C11 C12 C14 C15 177.14(14) . . . . ?
C12 C14 C15 C16 1.6(2) . . . . ?
C12 C14 C15 C35 179.79(14) . . . . ?
C14 C15 C16 C17 5.8(2) . . . . ?
C35 C15 C16 C17 -172.25(13) . . . . ?
C14 C15 C16 C18 -171.64(14) . . . . ?
C35 C15 C16 C18 10.3(2) . . . . ?
C12 C13 C17 C16 8.7(2) . . . . ?
C9 C13 C17 C16 -170.77(14) . . . . ?
C12 C13 C17 C6 -172.62(13) . . . . ?
C9 C13 C17 C6 7.9(2) . . . . ?
C15 C16 C17 C13 -10.8(2) . . . . ?
C18 C16 C17 C13 166.84(13) . . . . ?
C15 C16 C17 C6 170.57(13) . . . . ?
C18 C16 C17 C6 -11.8(2) . . . . ?
C7 C6 C17 C13 -11.8(2) . . . . ?
C5 C6 C17 C13 170.17(13) . . . . ?
C7 C6 C17 C16 166.84(13) . . . . ?
C5 C6 C17 C16 -11.2(2) . . . . ?
C15 C16 C18 C19 21.2(2) . . . . ?
C17 C16 C18 C19 -156.34(14) . . . . ?
C15 C16 C18 C23 -159.73(14) . . . . ?
C17 C16 C18 C23 22.8(2) . . . . ?
C23 C18 C19 C20 7.0(2) . . . . ?
C16 C18 C19 C20 -173.88(14) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C22 -4.0(2) . . . . ?
C19 C20 C21 C24 179.37(14) . . . . ?
C20 C21 C22 C2 179.19(14) . . . . ?
C24 C21 C22 C2 -4.2(2) . . . . ?
C20 C21 C22 C23 -0.1(2) . . . . ?
C24 C21 C22 C23 176.48(13) . . . . ?
C3 C2 C22 C21 -178.19(13) . . . . ?
C1 C2 C22 C21 2.8(2) . . . . ?
C3 C2 C22 C23 1.1(2) . . . . ?
C1 C2 C22 C23 -177.87(13) . . . . ?
C21 C22 C23 C18 7.5(2) . . . . ?
C2 C22 C23 C18 -171.75(13) . . . . ?
C21 C22 C23 C5 -171.74(13) . . . . ?
C2 C22 C23 C5 9.0(2) . . . . ?
C19 C18 C23 C22 -10.8(2) . . . . ?
C16 C18 C23 C22 170.04(13) . . . . ?
C19 C18 C23 C5 168.46(13) . . . . ?
C16 C18 C23 C5 -10.7(2) . . . . ?
C4 C5 C23 C22 -13.3(2) . . . . ?
C6 C5 C23 C22 166.84(13) . . . . ?
C4 C5 C23 C18 167.43(13) . . . . ?
C6 C5 C23 C18 -12.4(2) . . . . ?
C1 N1 C24 O4 -176.97(14) . . . . ?
C25 N1 C24 O4 7.9(2) . . . . ?
C1 N1 C24 C21 4.4(2) . . . . ?
C25 N1 C24 C21 -170.76(12) . . . . ?
C20 C21 C24 O4 -1.3(2) . . . . ?
C22 C21 C24 O4 -177.85(14) . . . . ?
C20 C21 C24 N1 177.37(14) . . . . ?
C22 C21 C24 N1 0.8(2) . . . . ?
C1 N1 C25 C26 -67.87(17) . . . . ?
C24 N1 C25 C26 107.51(15) . . . . ?
C1 N1 C25 C28 61.95(18) . . . . ?
C24 N1 C25 C28 -122.67(15) . . . . ?
N1 C25 C26 C27 -56.04(19) . . . . ?
C28 C25 C26 C27 174.55(15) . . . . ?
N1 C25 C28 C29 155.68(13) . . . . ?
C26 C25 C28 C29 -76.52(18) . . . . ?
C10 N2 C30 C31 -70.85(18) . . . . ?
C11 N2 C30 C31 109.69(16) . . . . ?
C10 N2 C30 C33 57.55(19) . . . . ?
C11 N2 C30 C33 -121.92(15) . . . . ?
N2 C30 C31 C32 -54.1(2) . . . . ?
C33 C30 C31 C32 178.48(15) . . . . ?
N2 C30 C33 C34 150.43(14) . . . . ?
C31 C30 C33 C34 -82.75(18) . . . . ?
C14 C15 C35 C36 62.99(19) . . . . ?
C16 C15 C35 C36 -118.89(17) . . . . ?
C14 C15 C35 C40 -120.18(16) . . . . ?
C16 C15 C35 C40 57.9(2) . . . . ?
C40 C35 C36 C37 -4.5(2) . . . . ?
C15 C35 C36 C37 172.36(13) . . . . ?
C35 C36 C37 C38 1.1(2) . . . . ?
C36 C37 C38 C39 3.1(2) . . . . ?
C36 C37 C38 C41 -173.09(14) . . . . ?
C37 C38 C39 C40 -4.0(2) . . . . ?
C41 C38 C39 C40 172.28(14) . . . . ?
C38 C39 C40 C35 0.7(2) . . . . ?
C36 C35 C40 C39 3.6(2) . . . . ?
C15 C35 C40 C39 -173.33(14) . . . . ?
C37 C38 C41 C42 -15.8(2) . . . . ?
C39 C38 C41 C42 168.07(14) . . . . ?
C37 C38 C41 C43 -136.52(16) . . . . ?
C39 C38 C41 C43 47.4(2) . . . . ?
C37 C38 C41 C44 103.90(17) . . . . ?
C39 C38 C41 C44 -72.19(18) . . . . ?
O6 Si1 C45 C47 -179.55(13) . . . . ?
O5 Si1 C45 C47 -69.70(14) . . . . ?
C49 Si1 C45 C47 54.29(16) . . . . ?
O6 Si1 C45 C46 -59.44(13) . . . . ?
O5 Si1 C45 C46 50.40(13) . . . . ?
C49 Si1 C45 C46 174.40(11) . . . . ?
O6 Si1 C45 C48 58.82(14) . . . . ?
O5 Si1 C45 C48 168.67(12) . . . . ?
C49 Si1 C45 C48 -67.34(15) . . . . ?
O6 Si1 C49 C50 167.20(10) . . . . ?
O5 Si1 C49 C50 56.61(12) . . . . ?
C45 Si1 C49 C50 -71.01(13) . . . . ?
O6 Si1 C49 C52 49.34(13) . . . . ?
O5 Si1 C49 C52 -61.25(12) . . . . ?
C45 Si1 C49 C52 171.13(11) . . . . ?
O6 Si1 C49 C51 -71.22(13) . . . . ?
O5 Si1 C49 C51 178.18(11) . . . . ?
C45 Si1 C49 C51 50.56(15) . . . . ?

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.273
_refine_diff_density_rms         0.049

####################################################################### 
# 
# 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_1073_ON211
_database_code_depnum_ccdc_archive 'CCDC 2284409'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H50 N2 O6, 0.845(C H4 O)'
_chemical_formula_sum            'C55.85 H53.38 N2 O6.85'
_chemical_formula_weight         862.07

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.6796(18)
_cell_length_b                   13.070(3)
_cell_length_c                   17.512(4)
_cell_angle_alpha                94.295(7)
_cell_angle_beta                 104.201(9)
_cell_angle_gamma                109.667(13)
_cell_volume                     2198.0(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9504
_cell_measurement_theta_min      3.65
_cell_measurement_theta_max      72.45

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_F_000             914.4
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.052
_exptl_crystal_size_min          0.012
_exptl_absorpt_coefficient_mu    0.681
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5993
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49686
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         72.565
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8637
_reflns_number_gt                7089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0780P)²+2.1230P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8637
_refine_ls_number_parameters     727
_refine_ls_number_restraints     287
_refine_ls_R_factor_all          0.0851
_refine_ls_R_factor_gt           0.0719
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1796
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.1678(2) 0.08484(18) 0.18557(13) 0.0380(5) Uani 1 1 d . . . . .
N2 N 1.0850(2) 0.76716(17) 0.63159(13) 0.0352(5) Uani 1 1 d . . . . .
O1 O 0.07711(17) 0.02054(14) 0.28531(10) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.37170(16) 0.26487(15) 0.53525(10) 0.0351(4) Uani 1 1 d . . . . .
O3 O 0.53628(16) 0.42533(13) 0.61731(10) 0.0317(4) Uani 1 1 d . . . . .
O4 O 0.96474(18) 0.74976(15) 0.72438(11) 0.0388(4) Uani 1 1 d . . . . .
O5 O 1.21787(17) 0.75468(15) 0.54971(12) 0.0403(4) Uani 1 1 d . . . . .
O6 O 0.2583(2) 0.1588(2) 0.08839(12) 0.0680(8) Uani 1 1 d . . . . .
C1 C 0.1689(2) 0.0882(2) 0.26571(15) 0.0329(5) Uani 1 1 d . . . . .
C2 C 0.2884(2) 0.17473(19) 0.32608(15) 0.0313(5) Uani 1 1 d . . . . .
C3 C 0.2936(2) 0.18280(19) 0.40470(15) 0.0309(5) Uani 1 1 d . . . . .
H3 H 0.222708 0.130347 0.420529 0.037 Uiso 1 1 calc R U . . .
C4 C 0.4013(2) 0.26678(19) 0.46340(14) 0.0296(5) Uani 1 1 d . . . . .
C5 C 0.5141(2) 0.34261(19) 0.44509(14) 0.0286(5) Uani 1 1 d . . . . .
C6 C 0.6285(2) 0.43629(19) 0.50119(14) 0.0284(5) Uani 1 1 d . . . . .
C7 C 0.6356(2) 0.47129(19) 0.57978(15) 0.0293(5) Uani 1 1 d . . . . .
C8 C 0.7452(2) 0.56303(19) 0.62968(15) 0.0309(5) Uani 1 1 d . . . . .
H8 H 0.741726 0.586264 0.681574 0.037 Uiso 1 1 calc R U . . .
C9 C 0.8567(2) 0.61938(19) 0.60493(15) 0.0308(5) Uani 1 1 d . . . . .
C10 C 0.9714(2) 0.7157(2) 0.65905(15) 0.0335(5) Uani 1 1 d . . . . .
C11 C 1.1060(2) 0.7219(2) 0.56275(16) 0.0342(5) Uani 1 1 d . . . . .
C12 C 0.9830(2) 0.63425(19) 0.50556(15) 0.0315(5) Uani 1 1 d . . . . .
C13 C 0.8605(2) 0.58416(19) 0.52777(15) 0.0299(5) Uani 1 1 d . . . . .
C14 C 0.9911(2) 0.59840(19) 0.43218(15) 0.0329(5) Uani 1 1 d . . . . .
H14 H 1.076507 0.627203 0.419537 0.039 Uiso 1 1 calc R U . . .
C15 C 0.8747(2) 0.5194(2) 0.37509(15) 0.0326(5) Uani 1 1 d . . . . .
C16 C 0.7482(2) 0.47368(19) 0.39392(14) 0.0299(5) Uani 1 1 d . . . . .
C17 C 0.7449(2) 0.49806(19) 0.47423(15) 0.0300(5) Uani 1 1 d . . . . .
C18 C 0.6192(2) 0.40226(19) 0.33511(15) 0.0312(5) Uani 1 1 d . . . . .
C19 C 0.5976(3) 0.4048(2) 0.25406(16) 0.0384(6) Uani 1 1 d . . . . .
H19 H 0.663746 0.460202 0.237081 0.046 Uiso 1 1 calc R U . . .
C20 C 0.4821(3) 0.3289(2) 0.19686(17) 0.0432(6) Uani 1 1 d . . . . .
H20 H 0.470730 0.331945 0.141658 0.052 Uiso 1 1 calc R U . . .
C21 C 0.3835(3) 0.2486(2) 0.22065(16) 0.0388(6) Uani 1 1 d . . . . .
C22 C 0.3956(2) 0.2512(2) 0.30252(15) 0.0322(5) Uani 1 1 d . . . . .
C23 C 0.5108(2) 0.33115(19) 0.36213(14) 0.0296(5) Uani 1 1 d . . . . .
C24 C 0.2666(3) 0.1628(2) 0.15912(16) 0.0460(7) Uani 1 1 d . . . . .
C25 C 0.0545(3) -0.0071(2) 0.12268(16) 0.0411(6) Uani 1 1 d . . . . .
H25 H 0.075264 0.005126 0.070710 0.049 Uiso 1 1 calc R U . . .
C26 C -0.0871(3) 0.0006(3) 0.11348(17) 0.0470(7) Uani 1 1 d . . . . .
H26A H -0.157505 -0.060693 0.071656 0.056 Uiso 1 1 calc R U . . .
H26B H -0.110865 -0.008779 0.164383 0.056 Uiso 1 1 calc R U . . .
C27 C -0.0947(4) 0.1078(3) 0.09160(19) 0.0572(8) Uani 1 1 d . . . . .
H27A H -0.069887 0.118530 0.041715 0.086 Uiso 1 1 calc R U . . .
H27B H -0.029905 0.168729 0.134437 0.086 Uiso 1 1 calc R U . . .
H27C H -0.189407 0.106155 0.084388 0.086 Uiso 1 1 calc R U . . .
C28 C 0.0608(3) -0.1190(2) 0.13569(17) 0.0433(6) Uani 1 1 d . . . . .
H28A H 0.036574 -0.135814 0.185574 0.052 Uiso 1 1 calc R U . . .
H28B H -0.010268 -0.175687 0.091032 0.052 Uiso 1 1 calc R U . . .
C29 C 0.1996(3) -0.1278(3) 0.1413(2) 0.0526(7) Uani 1 1 d . . . . .
H29A H 0.229716 -0.103421 0.095011 0.079 Uiso 1 1 calc R U . . .
H29B H 0.191454 -0.204691 0.142027 0.079 Uiso 1 1 calc R U . . .
H29C H 0.267868 -0.081177 0.190520 0.079 Uiso 1 1 calc R U . . .
C30 C 1.1938(3) 0.8710(2) 0.68273(17) 0.0413(6) Uani 1 1 d . . . . .
H30 H 1.148189 0.898991 0.718532 0.050 Uiso 1 1 calc R U . . .
C31 C 1.2398(3) 0.9608(2) 0.63442(19) 0.0468(7) Uani 1 1 d . . . . .
H31A H 1.294190 1.031538 0.671617 0.056 Uiso 1 1 calc R U . . .
H31B H 1.302016 0.943565 0.606264 0.056 Uiso 1 1 calc R U . . .
C32 C 1.1221(3) 0.9750(2) 0.57364(19) 0.0484(7) Uani 1 1 d . . . . .
H32A H 1.073970 0.908311 0.532825 0.073 Uiso 1 1 calc R U . . .
H32B H 1.159214 1.038397 0.548291 0.073 Uiso 1 1 calc R U . . .
H32C H 1.056698 0.987692 0.600356 0.073 Uiso 1 1 calc R U . . .
C33 C 1.3104(3) 0.8465(2) 0.73745(18) 0.0452(7) Uani 1 1 d . . . . .
H33A H 1.270037 0.788779 0.767334 0.054 Uiso 1 1 calc R U . . .
H33B H 1.357351 0.816688 0.704342 0.054 Uiso 1 1 calc R U . . .
C34 C 1.4176(3) 0.9463(3) 0.7967(2) 0.0614(9) Uani 1 1 d . . . . .
H34A H 1.466902 1.000022 0.767905 0.092 Uiso 1 1 calc R U . . .
H34B H 1.484092 0.923265 0.833702 0.092 Uiso 1 1 calc R U . . .
H34C H 1.371197 0.979955 0.826945 0.092 Uiso 1 1 calc R U . . .
C35 C 0.4762(2) 0.3081(2) 0.60931(15) 0.0319(5) Uani 1 1 d . . . . .
C36 C 0.3997(2) 0.2885(2) 0.67333(15) 0.0349(6) Uani 1 1 d . . . . .
C37 C 0.2603(3) 0.2662(3) 0.65488(18) 0.0449(7) Uani 1 1 d . . . . .
H37 H 0.208930 0.262327 0.601401 0.054 Uiso 1 1 calc R U . . .
C38 C 0.1933(3) 0.2493(3) 0.7144(2) 0.0548(8) Uani 1 1 d . . . . .
H38 H 0.096113 0.233016 0.700706 0.066 Uiso 1 1 calc R U . . .
C39 C 0.2639(3) 0.2554(2) 0.79126(18) 0.0476(7) Uani 1 1 d . . . . .
H39 H 0.217449 0.245589 0.831562 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4025(4) 0.2760(5) 0.8098(2) 0.0918(17) Uani 1 1 d . . . . .
H40 H 0.453511 0.279968 0.863361 0.110 Uiso 1 1 calc R U . . .
C41 C 0.4698(3) 0.2913(5) 0.7505(2) 0.0863(16) Uani 1 1 d . . . . .
H41 H 0.566116 0.303774 0.763841 0.104 Uiso 1 1 calc R U . . .
C42 C 0.5816(2) 0.2532(2) 0.61858(14) 0.0320(5) Uani 1 1 d . . . . .
C43 C 0.5384(3) 0.1429(2) 0.58406(16) 0.0393(6) Uani 1 1 d . . . . .
H43 H 0.445519 0.105415 0.551527 0.047 Uiso 1 1 calc R U . . .
C44 C 0.6288(4) 0.0876(2) 0.59656(18) 0.0498(7) Uani 1 1 d . . . . .
H44 H 0.597937 0.012459 0.572618 0.060 Uiso 1 1 calc R U . . .
C45 C 0.7648(3) 0.1410(3) 0.64389(19) 0.0505(7) Uani 1 1 d . . . . .
H45 H 0.827835 0.103340 0.651559 0.061 Uiso 1 1 calc R U . . .
C46 C 0.8075(3) 0.2499(2) 0.67985(17) 0.0420(6) Uani 1 1 d . . . . .
H46 H 0.899926 0.286541 0.713222 0.050 Uiso 1 1 calc R U . . .
C47 C 0.7176(3) 0.3058(2) 0.66782(15) 0.0354(6) Uani 1 1 d . . . . .
H47 H 0.748112 0.380331 0.693095 0.042 Uiso 1 1 calc R U . . .
C48 C 0.8957(2) 0.4868(2) 0.30054(16) 0.0359(6) Uani 1 1 d . . . . .
C49 C 0.9231(3) 0.4610(2) 0.24128(17) 0.0436(6) Uani 1 1 d D . . . .
C50A C 0.9310(16) 0.4093(16) 0.1647(8) 0.043(3) Uani 0.374(3) 1 d D U P A -1
H50A H 0.853929 0.410567 0.120308 0.052 Uiso 0.374(3) 1 calc R U P A -1
H50B H 0.918965 0.331189 0.167000 0.052 Uiso 0.374(3) 1 calc R U P A -1
C51A C 1.0714(8) 0.4692(7) 0.1473(4) 0.0438(17) Uani 0.374(3) 1 d D . P A -1
H51A H 1.081188 0.546447 0.143063 0.053 Uiso 0.374(3) 1 calc R U P A -1
H51B H 1.148271 0.470939 0.193180 0.053 Uiso 0.374(3) 1 calc R U P A -1
C52A C 1.0859(8) 0.4148(6) 0.0702(4) 0.0432(17) Uani 0.374(3) 1 d D . P A -1
H52A H 1.008955 0.411847 0.023933 0.052 Uiso 0.374(3) 1 calc R U P A -1
H52B H 1.079739 0.338313 0.074547 0.052 Uiso 0.374(3) 1 calc R U P A -1
C53A C 1.2275(9) 0.4814(9) 0.0562(6) 0.051(2) Uani 0.374(3) 1 d D . P A -1
H53A H 1.231882 0.556585 0.048370 0.061 Uiso 0.374(3) 1 calc R U P A -1
H53B H 1.304823 0.487880 0.103465 0.061 Uiso 0.374(3) 1 calc R U P A -1
C54A C 1.2415(8) 0.4206(8) -0.0188(5) 0.045(2) Uani 0.374(3) 1 d D . P A -1
H54A H 1.161667 0.411138 -0.065382 0.054 Uiso 0.374(3) 1 calc R U P A -1
H54B H 1.240685 0.346478 -0.009912 0.054 Uiso 0.374(3) 1 calc R U P A -1
C55A C 1.3801(13) 0.4881(12) -0.0365(10) 0.102(5) Uani 0.374(3) 1 d D . P A -1
H55A H 1.373380 0.465143 -0.092411 0.153 Uiso 0.374(3) 1 calc R U P A -1
H55B H 1.457419 0.474446 -0.001296 0.153 Uiso 0.374(3) 1 calc R U P A -1
H55C H 1.396106 0.566925 -0.026932 0.153 Uiso 0.374(3) 1 calc R U P A -1
C50B C 0.9657(18) 0.4463(16) 0.1679(8) 0.054(4) Uani 0.345(3) 1 d D U P A 2
H50C H 1.019789 0.397525 0.173302 0.065 Uiso 0.345(3) 1 calc R U P A 2
H50D H 1.023906 0.518417 0.158591 0.065 Uiso 0.345(3) 1 calc R U P A 2
C51B C 0.835(3) 0.3954(15) 0.0998(14) 0.104(4) Uani 0.345(3) 1 d D U P A 2
H51C H 0.776273 0.327149 0.113827 0.125 Uiso 0.345(3) 1 calc R U P A 2
H51D H 0.860872 0.372959 0.052539 0.125 Uiso 0.345(3) 1 calc R U P A 2
C52B C 0.7439(17) 0.4641(15) 0.0742(9) 0.111(3) Uani 0.345(3) 1 d D U P A 2
H52C H 0.659050 0.414854 0.032558 0.134 Uiso 0.345(3) 1 calc R U P A 2
H52D H 0.714248 0.482718 0.120967 0.134 Uiso 0.345(3) 1 calc R U P A 2
C53B C 0.798(2) 0.5681(15) 0.0431(9) 0.122(4) Uani 0.345(3) 1 d D U P A 2
H53C H 0.886079 0.615679 0.083357 0.146 Uiso 0.345(3) 1 calc R U P A 2
H53D H 0.731529 0.605846 0.041553 0.146 Uiso 0.345(3) 1 calc R U P A 2
C54B C 0.826(2) 0.566(2) -0.0362(9) 0.123(5) Uani 0.345(3) 1 d D U P A 2
H54C H 0.864861 0.643770 -0.043152 0.148 Uiso 0.345(3) 1 calc R U P A 2
H54D H 0.901900 0.537027 -0.031728 0.148 Uiso 0.345(3) 1 calc R U P A 2
C55B C 0.7194(17) 0.5062(18) -0.1114(9) 0.119(5) Uani 0.345(3) 1 d D U P A 2
H55D H 0.756497 0.525126 -0.156563 0.179 Uiso 0.345(3) 1 calc R U P A 2
H55E H 0.638164 0.527006 -0.115998 0.179 Uiso 0.345(3) 1 calc R U P A 2
H55F H 0.692127 0.426632 -0.111883 0.179 Uiso 0.345(3) 1 calc R U P A 2
C50C C 0.949(3) 0.420(2) 0.1674(10) 0.054(4) Uani 0.281(3) 1 d D U P A 3
H50E H 0.944952 0.343326 0.167724 0.065 Uiso 0.281(3) 1 calc R U P A 3
H50F H 1.042134 0.466360 0.165386 0.065 Uiso 0.281(3) 1 calc R U P A 3
C51C C 0.839(3) 0.424(2) 0.0943(18) 0.107(4) Uani 0.281(3) 1 d D U P A 3
H51E H 0.862280 0.401318 0.045779 0.128 Uiso 0.281(3) 1 calc R U P A 3
H51F H 0.748313 0.368335 0.093107 0.128 Uiso 0.281(3) 1 calc R U P A 3
C52C C 0.825(2) 0.5328(17) 0.0904(10) 0.109(3) Uani 0.281(3) 1 d D U P A 3
H52E H 0.903413 0.582009 0.074271 0.131 Uiso 0.281(3) 1 calc R U P A 3
H52F H 0.831022 0.566030 0.144551 0.131 Uiso 0.281(3) 1 calc R U P A 3
C53C C 0.687(2) 0.528(2) 0.0316(10) 0.122(4) Uani 0.281(3) 1 d D U P A 3
H53E H 0.608826 0.466651 0.039251 0.146 Uiso 0.281(3) 1 calc R U P A 3
H53F H 0.672510 0.597492 0.044124 0.146 Uiso 0.281(3) 1 calc R U P A 3
C54C C 0.687(2) 0.512(2) -0.0533(9) 0.128(4) Uani 0.281(3) 1 d D U P A 3
H54E H 0.593929 0.501614 -0.087953 0.153 Uiso 0.281(3) 1 calc R U P A 3
H54F H 0.704451 0.443319 -0.065001 0.153 Uiso 0.281(3) 1 calc R U P A 3
C55C C 0.794(2) 0.606(2) -0.0745(13) 0.114(5) Uani 0.281(3) 1 d D U P A 3
H55G H 0.784064 0.591835 -0.131871 0.171 Uiso 0.281(3) 1 calc R U P A 3
H55H H 0.887567 0.612746 -0.044057 0.171 Uiso 0.281(3) 1 calc R U P A 3
H55I H 0.780277 0.675005 -0.061360 0.171 Uiso 0.281(3) 1 calc R U P A 3
O1A O 0.4432(4) 0.2300(3) -0.0045(2) 0.0672(14) Uani 0.691(8) 1 d D U P B -1
H1A H 0.390929 0.211068 0.024915 0.101 Uiso 0.691(8) 1 calc R U P B -1
C1A C 0.5364(12) 0.1680(7) 0.0047(5) 0.099(3) Uani 0.691(8) 1 d D U P B -1
H1AA H 0.590291 0.183956 -0.033816 0.148 Uiso 0.691(8) 1 calc R U P B -1
H1AB H 0.481448 0.088795 -0.005011 0.148 Uiso 0.691(8) 1 calc R U P B -1
H1AC H 0.599786 0.189840 0.059140 0.148 Uiso 0.691(8) 1 calc R U P B -1
O1B O 0.493(3) 0.059(2) 0.0031(12) 0.101(6) Uani 0.154(4) 1 d D U P B -2
H1B H 0.413687 0.020003 0.004203 0.151 Uiso 0.154(4) 1 calc R U P B -2
C1B C 0.490(5) 0.159(3) -0.024(2) 0.090(7) Uani 0.154(4) 1 d D U P B -2
H1BA H 0.584658 0.213171 -0.010768 0.135 Uiso 0.154(4) 1 calc R U P B -2
H1BB H 0.434207 0.187548 0.001642 0.135 Uiso 0.154(4) 1 calc R U P B -2
H1BC H 0.448418 0.143248 -0.082316 0.135 Uiso 0.154(4) 1 calc R U P B -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 C1 1.398(3) . ?
N1 C24 1.398(3) . ?
N1 C25 1.513(3) . ?
N2 C10 1.393(3) . ?
N2 C11 1.403(3) . ?
N2 C30 1.497(3) . ?
O1 C1 1.219(3) . ?
O2 C4 1.371(3) . ?
O2 C35 1.415(3) . ?
O3 C7 1.375(3) . ?
O3 C35 1.429(3) . ?
O4 C10 1.224(3) . ?
O5 C11 1.211(3) . ?
O6 C24 1.216(3) . ?
C1 C2 1.488(3) . ?
C2 C3 1.359(3) . ?
C2 C22 1.415(3) . ?
C3 C4 1.409(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.404(3) . ?
C5 C23 1.440(3) . ?
C5 C6 1.477(3) . ?
C6 C7 1.393(3) . ?
C6 C17 1.445(3) . ?
C7 C8 1.403(3) . ?
C8 C9 1.364(3) . ?
C8 H8 0.9500 . ?
C9 C13 1.409(3) . ?
C9 C10 1.482(3) . ?
C11 C12 1.487(3) . ?
C12 C14 1.368(4) . ?
C12 C13 1.415(3) . ?
C13 C17 1.417(3) . ?
C14 C15 1.408(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(3) . ?
C15 C48 1.435(4) . ?
C16 C17 1.430(3) . ?
C16 C18 1.457(3) . ?
C18 C19 1.386(4) . ?
C18 C23 1.428(3) . ?
C19 C20 1.390(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.405(4) . ?
C21 C24 1.481(4) . ?
C22 C23 1.427(3) . ?
C25 C28 1.519(4) . ?
C25 C26 1.520(4) . ?
C25 H25 1.0000 . ?
C26 C27 1.503(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.504(4) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.516(4) . ?
C30 C33 1.516(4) . ?
C30 H30 1.0000 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.516(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C42 1.509(4) . ?
C35 C36 1.531(3) . ?
C36 C37 1.365(4) . ?
C36 C41 1.366(4) . ?
C37 C38 1.393(4) . ?
C37 H37 0.9500 . ?
C38 C39 1.353(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.362(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.391(5) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C42 C43 1.394(4) . ?
C42 C47 1.396(3) . ?
C43 C44 1.375(4) . ?
C43 H43 0.9500 . ?
C44 C45 1.387(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.385(4) . ?
C45 H45 0.9500 . ?
C46 C47 1.376(4) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C48 C49 1.200(4) . ?
C49 C50C 1.484(13) . ?
C49 C50B 1.484(12) . ?
C49 C50A 1.489(11) . ?
C50A C51A 1.557(14) . ?
C50A H50A 0.9900 . ?
C50A H50B 0.9900 . ?
C51A C52A 1.545(9) . ?
C51A H51A 0.9900 . ?
C51A H51B 0.9900 . ?
C52A C53A 1.559(9) . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.549(10) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A C55A 1.566(10) . ?
C54A H54A 0.9900 . ?
C54A H54B 0.9900 . ?
C55A H55A 0.9800 . ?
C55A H55B 0.9800 . ?
C55A H55C 0.9800 . ?
C50B C51B 1.501(17) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.544(16) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B C53B 1.489(16) . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.492(16) . ?
C53B H53C 0.9900 . ?
C53B H53D 0.9900 . ?
C54B C55B 1.468(16) . ?
C54B H54C 0.9900 . ?
C54B H54D 0.9900 . ?
C55B H55D 0.9800 . ?
C55B H55E 0.9800 . ?
C55B H55F 0.9800 . ?
C50C C51C 1.523(17) . ?
C50C H50E 0.9900 . ?
C50C H50F 0.9900 . ?
C51C C52C 1.492(18) . ?
C51C H51E 0.9900 . ?
C51C H51F 0.9900 . ?
C52C C53C 1.551(17) . ?
C52C H52E 0.9900 . ?
C52C H52F 0.9900 . ?
C53C C54C 1.486(17) . ?
C53C H53E 0.9900 . ?
C53C H53F 0.9900 . ?
C54C C55C 1.515(17) . ?
C54C H54E 0.9900 . ?
C54C H54F 0.9900 . ?
C55C H55G 0.9800 . ?
C55C H55H 0.9800 . ?
C55C H55I 0.9800 . ?
O1A C1A 1.469(10) . ?
O1A H1A 0.8400 . ?
C1A H1AA 0.9800 . ?
C1A H1AB 0.9800 . ?
C1A H1AC 0.9800 . ?
O1B C1B 1.42(2) . ?
O1B H1B 0.8400 . ?
C1B H1BA 0.9800 . ?
C1B H1BB 0.9800 . ?
C1B H1BC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C24 123.6(2) . . ?
C1 N1 C25 119.4(2) . . ?
C24 N1 C25 117.0(2) . . ?
C10 N2 C11 123.2(2) . . ?
C10 N2 C30 117.1(2) . . ?
C11 N2 C30 119.5(2) . . ?
C4 O2 C35 122.40(17) . . ?
C7 O3 C35 119.51(18) . . ?
O1 C1 N1 121.0(2) . . ?
O1 C1 C2 121.5(2) . . ?
N1 C1 C2 117.5(2) . . ?
C3 C2 C22 119.2(2) . . ?
C3 C2 C1 119.9(2) . . ?
C22 C2 C1 120.8(2) . . ?
C2 C3 C4 121.8(2) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 H3 119.1 . . ?
O2 C4 C5 128.0(2) . . ?
O2 C4 C3 109.74(19) . . ?
C5 C4 C3 122.1(2) . . ?
C4 C5 C23 115.7(2) . . ?
C4 C5 C6 126.4(2) . . ?
C23 C5 C6 117.7(2) . . ?
C7 C6 C17 115.8(2) . . ?
C7 C6 C5 125.5(2) . . ?
C17 C6 C5 118.7(2) . . ?
O3 C7 C6 125.5(2) . . ?
O3 C7 C8 111.4(2) . . ?
C6 C7 C8 123.0(2) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C13 118.9(2) . . ?
C8 C9 C10 119.9(2) . . ?
C13 C9 C10 121.2(2) . . ?
O4 C10 N2 121.6(2) . . ?
O4 C10 C9 121.1(2) . . ?
N2 C10 C9 117.3(2) . . ?
O5 C11 N2 121.6(2) . . ?
O5 C11 C12 121.8(2) . . ?
N2 C11 C12 116.6(2) . . ?
C14 C12 C13 119.9(2) . . ?
C14 C12 C11 119.4(2) . . ?
C13 C12 C11 120.7(2) . . ?
C9 C13 C12 118.8(2) . . ?
C9 C13 C17 120.5(2) . . ?
C12 C13 C17 120.7(2) . . ?
C12 C14 C15 120.9(2) . . ?
C12 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 120.1(2) . . ?
C14 C15 C48 116.1(2) . . ?
C16 C15 C48 123.8(2) . . ?
C15 C16 C17 119.1(2) . . ?
C15 C16 C18 123.1(2) . . ?
C17 C16 C18 117.8(2) . . ?
C13 C17 C16 118.1(2) . . ?
C13 C17 C6 120.3(2) . . ?
C16 C17 C6 121.5(2) . . ?
C19 C18 C23 119.4(2) . . ?
C19 C18 C16 121.6(2) . . ?
C23 C18 C16 119.0(2) . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C21 C20 C19 119.7(2) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 119.3(2) . . ?
C20 C21 C24 119.3(2) . . ?
C22 C21 C24 121.4(2) . . ?
C21 C22 C2 119.0(2) . . ?
C21 C22 C23 121.6(2) . . ?
C2 C22 C23 119.4(2) . . ?
C22 C23 C18 116.9(2) . . ?
C22 C23 C5 121.4(2) . . ?
C18 C23 C5 121.7(2) . . ?
O6 C24 N1 121.1(2) . . ?
O6 C24 C21 121.4(2) . . ?
N1 C24 C21 117.5(2) . . ?
N1 C25 C28 111.5(2) . . ?
N1 C25 C26 111.8(2) . . ?
C28 C25 C26 114.7(2) . . ?
N1 C25 H25 106.0 . . ?
C28 C25 H25 106.0 . . ?
C26 C25 H25 106.0 . . ?
C27 C26 C25 113.6(3) . . ?
C27 C26 H26A 108.8 . . ?
C25 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C25 114.6(2) . . ?
C29 C28 H28A 108.6 . . ?
C25 C28 H28A 108.6 . . ?
C29 C28 H28B 108.6 . . ?
C25 C28 H28B 108.6 . . ?
H28A C28 H28B 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 C31 112.3(2) . . ?
N2 C30 C33 110.8(2) . . ?
C31 C30 C33 115.1(2) . . ?
N2 C30 H30 106.0 . . ?
C31 C30 H30 106.0 . . ?
C33 C30 H30 106.0 . . ?
C32 C31 C30 114.3(2) . . ?
C32 C31 H31A 108.7 . . ?
C30 C31 H31A 108.7 . . ?
C32 C31 H31B 108.7 . . ?
C30 C31 H31B 108.7 . . ?
H31A C31 H31B 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 113.8(3) . . ?
C34 C33 H33A 108.8 . . ?
C30 C33 H33A 108.8 . . ?
C34 C33 H33B 108.8 . . ?
C30 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O2 C35 O3 109.3(2) . . ?
O2 C35 C42 111.3(2) . . ?
O3 C35 C42 113.40(18) . . ?
O2 C35 C36 105.49(18) . . ?
O3 C35 C36 104.74(19) . . ?
C42 C35 C36 112.1(2) . . ?
C37 C36 C41 118.4(3) . . ?
C37 C36 C35 121.3(2) . . ?
C41 C36 C35 120.3(2) . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 H37 120.0 . . ?
C38 C37 H37 120.0 . . ?
C39 C38 C37 121.4(3) . . ?
C39 C38 H38 119.3 . . ?
C37 C38 H38 119.3 . . ?
C38 C39 C40 118.8(3) . . ?
C38 C39 H39 120.6 . . ?
C40 C39 H39 120.6 . . ?
C39 C40 C41 120.2(3) . . ?
C39 C40 H40 119.9 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 121.1(3) . . ?
C36 C41 H41 119.4 . . ?
C40 C41 H41 119.4 . . ?
C43 C42 C47 118.7(3) . . ?
C43 C42 C35 119.1(2) . . ?
C47 C42 C35 121.9(2) . . ?
C44 C43 C42 120.7(3) . . ?
C44 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
C43 C44 C45 120.4(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C46 C45 C44 119.1(3) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 120.8(3) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C42 120.2(3) . . ?
C46 C47 H47 119.9 . . ?
C42 C47 H47 119.9 . . ?
C49 C48 C15 175.2(3) . . ?
C48 C49 C50C 175.4(11) . . ?
C48 C49 C50B 171.7(8) . . ?
C48 C49 C50A 168.5(7) . . ?
C49 C50A C51A 112.5(11) . . ?
C49 C50A H50A 109.1 . . ?
C51A C50A H50A 109.1 . . ?
C49 C50A H50B 109.1 . . ?
C51A C50A H50B 109.1 . . ?
H50A C50A H50B 107.8 . . ?
C52A C51A C50A 114.0(7) . . ?
C52A C51A H51A 108.8 . . ?
C50A C51A H51A 108.8 . . ?
C52A C51A H51B 108.8 . . ?
C50A C51A H51B 108.8 . . ?
H51A C51A H51B 107.7 . . ?
C51A C52A C53A 110.6(6) . . ?
C51A C52A H52A 109.5 . . ?
C53A C52A H52A 109.5 . . ?
C51A C52A H52B 109.5 . . ?
C53A C52A H52B 109.5 . . ?
H52A C52A H52B 108.1 . . ?
C54A C53A C52A 108.9(7) . . ?
C54A C53A H53A 109.9 . . ?
C52A C53A H53A 109.9 . . ?
C54A C53A H53B 109.9 . . ?
C52A C53A H53B 109.9 . . ?
H53A C53A H53B 108.3 . . ?
C53A C54A C55A 110.1(8) . . ?
C53A C54A H54A 109.6 . . ?
C55A C54A H54A 109.6 . . ?
C53A C54A H54B 109.6 . . ?
C55A C54A H54B 109.6 . . ?
H54A C54A H54B 108.1 . . ?
C54A C55A H55A 109.5 . . ?
C54A C55A H55B 109.5 . . ?
H55A C55A H55B 109.5 . . ?
C54A C55A H55C 109.5 . . ?
H55A C55A H55C 109.5 . . ?
H55B C55A H55C 109.5 . . ?
C49 C50B C51B 106.9(15) . . ?
C49 C50B H50C 110.3 . . ?
C51B C50B H50C 110.3 . . ?
C49 C50B H50D 110.3 . . ?
C51B C50B H50D 110.3 . . ?
H50C C50B H50D 108.6 . . ?
C50B C51B C52B 118.9(14) . . ?
C50B C51B H51C 107.6 . . ?
C52B C51B H51C 107.6 . . ?
C50B C51B H51D 107.6 . . ?
C52B C51B H51D 107.6 . . ?
H51C C51B H51D 107.0 . . ?
C53B C52B C51B 121.1(14) . . ?
C53B C52B H52C 107.1 . . ?
C51B C52B H52C 107.1 . . ?
C53B C52B H52D 107.1 . . ?
C51B C52B H52D 107.1 . . ?
H52C C52B H52D 106.8 . . ?
C52B C53B C54B 120.8(13) . . ?
C52B C53B H53C 107.1 . . ?
C54B C53B H53C 107.1 . . ?
C52B C53B H53D 107.1 . . ?
C54B C53B H53D 107.1 . . ?
H53C C53B H53D 106.8 . . ?
C55B C54B C53B 123.3(14) . . ?
C55B C54B H54C 106.5 . . ?
C53B C54B H54C 106.5 . . ?
C55B C54B H54D 106.5 . . ?
C53B C54B H54D 106.5 . . ?
H54C C54B H54D 106.5 . . ?
C54B C55B H55D 109.5 . . ?
C54B C55B H55E 109.5 . . ?
H55D C55B H55E 109.5 . . ?
C54B C55B H55F 109.5 . . ?
H55D C55B H55F 109.5 . . ?
H55E C55B H55F 109.5 . . ?
C49 C50C C51C 109.8(19) . . ?
C49 C50C H50E 109.7 . . ?
C51C C50C H50E 109.7 . . ?
C49 C50C H50F 109.7 . . ?
C51C C50C H50F 109.7 . . ?
H50E C50C H50F 108.2 . . ?
C52C C51C C50C 115.2(17) . . ?
C52C C51C H51E 108.5 . . ?
C50C C51C H51E 108.5 . . ?
C52C C51C H51F 108.5 . . ?
C50C C51C H51F 108.5 . . ?
H51E C51C H51F 107.5 . . ?
C51C C52C C53C 114.4(15) . . ?
C51C C52C H52E 108.7 . . ?
C53C C52C H52E 108.7 . . ?
C51C C52C H52F 108.7 . . ?
C53C C52C H52F 108.7 . . ?
H52E C52C H52F 107.6 . . ?
C54C C53C C52C 112.4(14) . . ?
C54C C53C H53E 109.1 . . ?
C52C C53C H53E 109.1 . . ?
C54C C53C H53F 109.1 . . ?
C52C C53C H53F 109.1 . . ?
H53E C53C H53F 107.8 . . ?
C53C C54C C55C 114.2(15) . . ?
C53C C54C H54E 108.7 . . ?
C55C C54C H54E 108.7 . . ?
C53C C54C H54F 108.7 . . ?
C55C C54C H54F 108.7 . . ?
H54E C54C H54F 107.6 . . ?
C54C C55C H55G 109.5 . . ?
C54C C55C H55H 109.5 . . ?
H55G C55C H55H 109.5 . . ?
C54C C55C H55I 109.5 . . ?
H55G C55C H55I 109.5 . . ?
H55H C55C H55I 109.5 . . ?
C1A O1A H1A 109.5 . . ?
O1A C1A H1AA 109.5 . . ?
O1A C1A H1AB 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
O1A C1A H1AC 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C1B O1B H1B 109.5 . . ?
O1B C1B H1BA 109.5 . . ?
O1B C1B H1BB 109.5 . . ?
H1BA C1B H1BB 109.5 . . ?
O1B C1B H1BC 109.5 . . ?
H1BA C1B H1BC 109.5 . . ?
H1BB C1B H1BC 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
C24 N1 C1 O1 177.1(3) . . . . ?
C25 N1 C1 O1 -2.7(4) . . . . ?
C24 N1 C1 C2 -4.9(4) . . . . ?
C25 N1 C1 C2 175.2(2) . . . . ?
O1 C1 C2 C3 -3.1(4) . . . . ?
N1 C1 C2 C3 179.0(2) . . . . ?
O1 C1 C2 C22 178.7(2) . . . . ?
N1 C1 C2 C22 0.7(4) . . . . ?
C22 C2 C3 C4 1.4(4) . . . . ?
C1 C2 C3 C4 -176.9(2) . . . . ?
C35 O2 C4 C5 -28.2(4) . . . . ?
C35 O2 C4 C3 156.0(2) . . . . ?
C2 C3 C4 O2 171.9(2) . . . . ?
C2 C3 C4 C5 -4.2(4) . . . . ?
O2 C4 C5 C23 -173.6(2) . . . . ?
C3 C4 C5 C23 1.7(3) . . . . ?
O2 C4 C5 C6 1.7(4) . . . . ?
C3 C4 C5 C6 177.1(2) . . . . ?
C4 C5 C6 C7 -6.9(4) . . . . ?
C23 C5 C6 C7 168.3(2) . . . . ?
C4 C5 C6 C17 172.7(2) . . . . ?
C23 C5 C6 C17 -12.1(3) . . . . ?
C35 O3 C7 C6 45.2(3) . . . . ?
C35 O3 C7 C8 -137.5(2) . . . . ?
C17 C6 C7 O3 179.3(2) . . . . ?
C5 C6 C7 O3 -1.1(4) . . . . ?
C17 C6 C7 C8 2.3(4) . . . . ?
C5 C6 C7 C8 -178.1(2) . . . . ?
O3 C7 C8 C9 178.4(2) . . . . ?
C6 C7 C8 C9 -4.3(4) . . . . ?
C7 C8 C9 C13 0.1(4) . . . . ?
C7 C8 C9 C10 -179.7(2) . . . . ?
C11 N2 C10 O4 170.5(2) . . . . ?
C30 N2 C10 O4 -4.4(4) . . . . ?
C11 N2 C10 C9 -11.1(4) . . . . ?
C30 N2 C10 C9 174.0(2) . . . . ?
C8 C9 C10 O4 -4.1(4) . . . . ?
C13 C9 C10 O4 176.1(2) . . . . ?
C8 C9 C10 N2 177.5(2) . . . . ?
C13 C9 C10 N2 -2.3(4) . . . . ?
C10 N2 C11 O5 -163.5(2) . . . . ?
C30 N2 C11 O5 11.3(4) . . . . ?
C10 N2 C11 C12 18.2(4) . . . . ?
C30 N2 C11 C12 -166.9(2) . . . . ?
O5 C11 C12 C14 -7.8(4) . . . . ?
N2 C11 C12 C14 170.4(2) . . . . ?
O5 C11 C12 C13 169.2(2) . . . . ?
N2 C11 C12 C13 -12.6(4) . . . . ?
C8 C9 C13 C12 -172.7(2) . . . . ?
C10 C9 C13 C12 7.2(4) . . . . ?
C8 C9 C13 C17 5.7(4) . . . . ?
C10 C9 C13 C17 -174.5(2) . . . . ?
C14 C12 C13 C9 177.4(2) . . . . ?
C11 C12 C13 C9 0.4(4) . . . . ?
C14 C12 C13 C17 -1.0(4) . . . . ?
C11 C12 C13 C17 -177.9(2) . . . . ?
C13 C12 C14 C15 6.1(4) . . . . ?
C11 C12 C14 C15 -176.9(2) . . . . ?
C12 C14 C15 C16 -1.7(4) . . . . ?
C12 C14 C15 C48 -179.2(2) . . . . ?
C14 C15 C16 C17 -7.8(4) . . . . ?
C48 C15 C16 C17 169.5(2) . . . . ?
C14 C15 C16 C18 172.1(2) . . . . ?
C48 C15 C16 C18 -10.5(4) . . . . ?
C9 C13 C17 C16 173.3(2) . . . . ?
C12 C13 C17 C16 -8.4(4) . . . . ?
C9 C13 C17 C6 -7.6(4) . . . . ?
C12 C13 C17 C6 170.7(2) . . . . ?
C15 C16 C17 C13 12.6(3) . . . . ?
C18 C16 C17 C13 -167.3(2) . . . . ?
C15 C16 C17 C6 -166.5(2) . . . . ?
C18 C16 C17 C6 13.6(3) . . . . ?
C7 C6 C17 C13 3.5(3) . . . . ?
C5 C6 C17 C13 -176.1(2) . . . . ?
C7 C6 C17 C16 -177.4(2) . . . . ?
C5 C6 C17 C16 3.0(3) . . . . ?
C15 C16 C18 C19 -23.4(4) . . . . ?
C17 C16 C18 C19 156.6(2) . . . . ?
C15 C16 C18 C23 159.1(2) . . . . ?
C17 C16 C18 C23 -21.0(3) . . . . ?
C23 C18 C19 C20 -9.8(4) . . . . ?
C16 C18 C19 C20 172.6(3) . . . . ?
C18 C19 C20 C21 1.0(5) . . . . ?
C19 C20 C21 C22 5.6(4) . . . . ?
C19 C20 C21 C24 -175.3(3) . . . . ?
C20 C21 C22 C2 174.7(3) . . . . ?
C24 C21 C22 C2 -4.5(4) . . . . ?
C20 C21 C22 C23 -3.2(4) . . . . ?
C24 C21 C22 C23 177.6(3) . . . . ?
C3 C2 C22 C21 -174.4(2) . . . . ?
C1 C2 C22 C21 3.8(4) . . . . ?
C3 C2 C22 C23 3.5(4) . . . . ?
C1 C2 C22 C23 -178.2(2) . . . . ?
C21 C22 C23 C18 -5.3(4) . . . . ?
C2 C22 C23 C18 176.8(2) . . . . ?
C21 C22 C23 C5 171.9(2) . . . . ?
C2 C22 C23 C5 -6.0(4) . . . . ?
C19 C18 C23 C22 11.6(4) . . . . ?
C16 C18 C23 C22 -170.7(2) . . . . ?
C19 C18 C23 C5 -165.6(2) . . . . ?
C16 C18 C23 C5 12.0(4) . . . . ?
C4 C5 C23 C22 3.3(3) . . . . ?
C6 C5 C23 C22 -172.5(2) . . . . ?
C4 C5 C23 C18 -179.6(2) . . . . ?
C6 C5 C23 C18 4.6(3) . . . . ?
C1 N1 C24 O6 -177.2(3) . . . . ?
C25 N1 C24 O6 2.7(5) . . . . ?
C1 N1 C24 C21 4.4(4) . . . . ?
C25 N1 C24 C21 -175.8(3) . . . . ?
C20 C21 C24 O6 2.9(5) . . . . ?
C22 C21 C24 O6 -177.9(3) . . . . ?
C20 C21 C24 N1 -178.6(3) . . . . ?
C22 C21 C24 N1 0.5(4) . . . . ?
C1 N1 C25 C28 -63.3(3) . . . . ?
C24 N1 C25 C28 116.9(3) . . . . ?
C1 N1 C25 C26 66.6(3) . . . . ?
C24 N1 C25 C26 -113.2(3) . . . . ?
N1 C25 C26 C27 58.2(3) . . . . ?
C28 C25 C26 C27 -173.5(2) . . . . ?
N1 C25 C28 C29 -54.1(3) . . . . ?
C26 C25 C28 C29 177.5(2) . . . . ?
C10 N2 C30 C31 -135.1(3) . . . . ?
C11 N2 C30 C31 49.8(3) . . . . ?
C10 N2 C30 C33 94.7(3) . . . . ?
C11 N2 C30 C33 -80.5(3) . . . . ?
N2 C30 C31 C32 45.4(4) . . . . ?
C33 C30 C31 C32 173.4(3) . . . . ?
N2 C30 C33 C34 -174.4(3) . . . . ?
C31 C30 C33 C34 56.8(4) . . . . ?
C4 O2 C35 O3 68.4(3) . . . . ?
C4 O2 C35 C42 -57.6(3) . . . . ?
C4 O2 C35 C36 -179.4(2) . . . . ?
C7 O3 C35 O2 -80.6(2) . . . . ?
C7 O3 C35 C42 44.3(3) . . . . ?
C7 O3 C35 C36 166.8(2) . . . . ?
O2 C35 C36 C37 -17.6(3) . . . . ?
O3 C35 C36 C37 97.7(3) . . . . ?
C42 C35 C36 C37 -139.0(3) . . . . ?
O2 C35 C36 C41 161.3(3) . . . . ?
O3 C35 C36 C41 -83.4(4) . . . . ?
C42 C35 C36 C41 40.0(4) . . . . ?
C41 C36 C37 C38 1.4(5) . . . . ?
C35 C36 C37 C38 -179.7(3) . . . . ?
C36 C37 C38 C39 0.7(5) . . . . ?
C37 C38 C39 C40 -1.6(6) . . . . ?
C38 C39 C40 C41 0.6(7) . . . . ?
C37 C36 C41 C40 -2.5(7) . . . . ?
C35 C36 C41 C40 178.6(4) . . . . ?
C39 C40 C41 C36 1.5(8) . . . . ?
O2 C35 C42 C43 -32.4(3) . . . . ?
O3 C35 C42 C43 -156.2(2) . . . . ?
C36 C35 C42 C43 85.5(3) . . . . ?
O2 C35 C42 C47 154.6(2) . . . . ?
O3 C35 C42 C47 30.9(3) . . . . ?
C36 C35 C42 C47 -87.5(3) . . . . ?
C47 C42 C43 C44 -1.6(4) . . . . ?
C35 C42 C43 C44 -174.8(2) . . . . ?
C42 C43 C44 C45 0.0(4) . . . . ?
C43 C44 C45 C46 1.4(4) . . . . ?
C44 C45 C46 C47 -1.3(4) . . . . ?
C45 C46 C47 C42 -0.3(4) . . . . ?
C43 C42 C47 C46 1.8(4) . . . . ?
C35 C42 C47 C46 174.7(2) . . . . ?
C48 C49 C50A C51A -172(3) . . . . ?
C49 C50A C51A C52A 177.5(10) . . . . ?
C50A C51A C52A C53A 178.7(10) . . . . ?
C51A C52A C53A C54A 176.8(7) . . . . ?
C52A C53A C54A C55A 177.6(10) . . . . ?
C49 C50B C51B C52B 67(2) . . . . ?
C50B C51B C52B C53B 62(3) . . . . ?
C51B C52B C53B C54B 69(2) . . . . ?
C52B C53B C54B C55B 59(3) . . . . ?
C49 C50C C51C C52C 54(4) . . . . ?
C50C C51C C52C C53C -162(2) . . . . ?
C51C C52C C53C C54C -76(3) . . . . ?
C52C C53C C54C C55C -64(3) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.310
_refine_diff_density_rms         0.055

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

data_ON209_a
_database_code_depnum_ccdc_archive 'CCDC 2284415'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C57 H50 N2 O7), C H4 O'
_chemical_formula_sum            'C115 H104 N4 O15'
_chemical_formula_weight         1782.02

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 2/c'
_space_group_name_Hall           '-P 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   16.611(12)
_cell_length_b                   11.948(10)
_cell_length_c                   24.039(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.361(5)
_cell_angle_gamma                90
_cell_volume                     4707(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    10427
_cell_measurement_theta_min      1.084
_cell_measurement_theta_max      28.015

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_F_000             1884
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.063
_shelx_estimated_absorpt_T_min   0.997
_shelx_estimated_absorpt_T_max   0.999
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61991
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            85730
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.084
_diffrn_reflns_theta_max         28.015
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.768
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.768
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             13166
_reflns_number_gt                4163
_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       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1918P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13166
_refine_ls_number_parameters     743
_refine_ls_number_restraints     516
_refine_ls_R_factor_all          0.1916
_refine_ls_R_factor_gt           0.0854
_refine_ls_wR_factor_ref         0.3687
_refine_ls_wR_factor_gt          0.2754
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.002
_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
O1_1 O 0.90109(19) 0.1090(3) 0.53392(14) 0.1644(13) Uani 1 1 d . . . . .
O2_1 O 0.76182(16) -0.1051(3) 0.64334(12) 0.1229(9) Uani 1 1 d . . . . .
O3_1 O 0.1796(2) 0.3395(3) 0.43000(10) 0.1340(9) Uani 1 1 d . . . . .
O4_1 O 0.3089(2) 0.3965(3) 0.28016(11) 0.1425(10) Uani 1 1 d . . . . .
O5_1 O 0.6881(2) 0.3083(3) 0.39769(11) 0.1505(12) Uani 1 1 d . . . . .
O6_1 O 0.47861(14) 0.02789(18) 0.60372(9) 0.1002(7) Uani 1 1 d D U . . .
O7_1 O 0.36585(16) 0.1338(2) 0.56889(11) 0.1168(8) Uani 1 1 d D . . . .
N1_1 N 0.8333(2) -0.0058(4) 0.58641(15) 0.1345(12) Uani 1 1 d . . . . .
N2_1 N 0.2462(2) 0.3821(3) 0.35725(12) 0.1247(10) Uani 1 1 d D . . . .
C1_1 C 0.6876(3) 0.2367(4) 0.44334(17) 0.1277(15) Uani 1 1 d . . . . .
C2_1 C 0.7600(3) 0.1945(4) 0.47210(19) 0.1328(16) Uani 1 1 d . . . . .
H2_1 H 0.810560 0.215533 0.461475 0.159 Uiso 1 1 calc R U . . .
C3_1 C 0.7584(3) 0.1227(4) 0.51568(18) 0.1219(13) Uani 1 1 d . . . . .
C4_1 C 0.6843(3) 0.0964(3) 0.53341(16) 0.1103(11) Uani 1 1 d . . . . .
C5_1 C 0.6102(3) 0.1422(3) 0.50647(15) 0.1052(11) Uani 1 1 d . . . . .
C6_1 C 0.6865(3) 0.0222(3) 0.58041(15) 0.1102(11) Uani 1 1 d . . . . .
C7_1 C 0.6153(2) 0.0058(3) 0.60047(14) 0.1017(10) Uani 1 1 d . . . . .
H7_1 H 0.615315 -0.042611 0.631831 0.122 Uiso 1 1 calc R U . . .
C8_1 C 0.5431(2) 0.0567(3) 0.57700(14) 0.0969(10) Uani 1 1 d . . . . .
C9_1 C 0.5363(2) 0.1252(3) 0.52941(14) 0.1004(10) Uani 1 1 d . . . . .
C10_1 C 0.4612(2) 0.1798(3) 0.50176(14) 0.0997(10) Uani 1 1 d . . . . .
C11_1 C 0.4618(3) 0.2317(3) 0.44783(15) 0.1015(10) Uani 1 1 d . . . . .
C12_1 C 0.3860(3) 0.1827(3) 0.52138(15) 0.1044(11) Uani 1 1 d . . . . .
C13_1 C 0.3167(3) 0.2343(3) 0.49132(15) 0.1066(10) Uani 1 1 d . . . . .
H13_1 H 0.268131 0.236970 0.507433 0.128 Uiso 1 1 calc R U . . .
C14_1 C 0.3168(3) 0.2805(3) 0.43999(15) 0.1073(10) Uani 1 1 d . . . . .
C15_1 C 0.3897(3) 0.2764(3) 0.41609(15) 0.1069(11) Uani 1 1 d . . . . .
C16_1 C 0.3861(3) 0.3145(3) 0.36018(15) 0.1101(12) Uani 1 1 d . . . . .
C17_1 C 0.4533(3) 0.3042(3) 0.33470(17) 0.1142(12) Uani 1 1 d . . . . .
H17_1 H 0.449764 0.320984 0.295749 0.137 Uiso 1 1 calc R U . . .
C18_1 C 0.5265(3) 0.2694(3) 0.36538(16) 0.1139(12) Uani 1 1 d . . . . .
H18_1 H 0.573545 0.266984 0.347641 0.137 Uiso 1 1 calc R U . . .
C19_1 C 0.5333(3) 0.2373(3) 0.42258(15) 0.1050(11) Uani 1 1 d . . . . .
C20_1 C 0.6108(3) 0.2072(3) 0.45667(16) 0.1121(12) Uani 1 1 d . . . . .
C21_1 C 0.8360(3) 0.0763(5) 0.5449(2) 0.1424(17) Uani 1 1 d . . . . .
C22_1 C 0.7622(3) -0.0347(5) 0.60606(19) 0.1209(13) Uani 1 1 d . . . . .
C23_1 C 0.2425(3) 0.3355(3) 0.40949(16) 0.1213(13) Uani 1 1 d . . . . .
C24_1 C 0.3111(3) 0.3646(4) 0.32879(17) 0.1229(13) Uani 1 1 d . . . . .
C25_1 C 0.7476(3) 0.3920(4) 0.40258(17) 0.1458(17) Uani 1 1 d . . . . .
C26_1 C 0.7770(4) 0.4152(6) 0.3538(2) 0.219(4) Uani 1 1 d . . . . .
H26_1 H 0.758342 0.375366 0.319994 0.263 Uiso 1 1 calc R U . . .
C27_1 C 0.8346(5) 0.4985(7) 0.3557(3) 0.247(4) Uani 1 1 d . . . . .
H27_1 H 0.857238 0.512958 0.322559 0.296 Uiso 1 1 calc R U . . .
C28_1 C 0.8613(4) 0.5621(5) 0.4028(2) 0.178(2) Uani 1 1 d . . . . .
C29_1 C 0.8256(3) 0.5390(4) 0.44934(18) 0.1458(17) Uani 1 1 d . . . . .
H29_1 H 0.840006 0.583172 0.482302 0.175 Uiso 1 1 calc R U . . .
C30_1 C 0.7702(3) 0.4548(4) 0.44975(16) 0.1331(15) Uani 1 1 d . . . . .
H30_1 H 0.747466 0.440176 0.482810 0.160 Uiso 1 1 calc R U . . .
C31_1 C 0.9277(6) 0.6548(6) 0.4061(4) 0.215(4) Uani 1 1 d . . . . .
C32_1 C 0.9519(7) 0.6696(8) 0.3461(4) 0.331(7) Uani 1 1 d . . . . .
H32A_1 H 0.963655 0.596226 0.331036 0.497 Uiso 1 1 calc R U . . .
H32B_1 H 1.000538 0.717145 0.348876 0.497 Uiso 1 1 calc R U . . .
H32C_1 H 0.906783 0.704824 0.320778 0.497 Uiso 1 1 calc R U . . .
C33_1 C 0.8923(4) 0.7610(6) 0.4227(3) 0.215(3) Uani 1 1 d . . . . .
H33A_1 H 0.934523 0.819057 0.427824 0.323 Uiso 1 1 calc R U . . .
H33B_1 H 0.871387 0.750053 0.458180 0.323 Uiso 1 1 calc R U . . .
H33C_1 H 0.847604 0.784092 0.393195 0.323 Uiso 1 1 calc R U . . .
C34_1 C 1.0006(5) 0.6234(8) 0.4515(6) 0.303(7) Uani 1 1 d . . . . .
H34A_1 H 0.983491 0.623564 0.488615 0.454 Uiso 1 1 calc R U . . .
H34B_1 H 1.044554 0.678072 0.451154 0.454 Uiso 1 1 calc R U . . .
H34C_1 H 1.020307 0.548692 0.443590 0.454 Uiso 1 1 calc R U . . .
C35_1 C 0.4240(2) 0.1099(3) 0.61715(15) 0.1021(10) Uani 1 1 d D U . . .
C36_1 C 0.4679(3) 0.2148(3) 0.64130(16) 0.1123(12) Uani 1 1 d . . . . .
C37_1 C 0.4379(4) 0.3190(4) 0.63106(17) 0.1537(19) Uani 1 1 d . . . . .
H37_1 H 0.388438 0.327878 0.605334 0.184 Uiso 1 1 calc R U . . .
C38_1 C 0.4755(6) 0.4131(4) 0.6562(2) 0.191(3) Uani 1 1 d . . . . .
H38_1 H 0.451785 0.485017 0.648625 0.230 Uiso 1 1 calc R U . . .
C39_1 C 0.5480(6) 0.4011(5) 0.6924(3) 0.181(3) Uani 1 1 d . . . . .
H39_1 H 0.575555 0.465534 0.709025 0.217 Uiso 1 1 calc R U . . .
C40_1 C 0.5809(4) 0.2974(5) 0.70472(19) 0.1478(18) Uani 1 1 d . . . . .
H40_1 H 0.630504 0.289108 0.730275 0.177 Uiso 1 1 calc R U . . .
C41_1 C 0.5406(3) 0.2046(4) 0.6794(2) 0.1223(13) Uani 1 1 d . . . . .
H41_1 H 0.562890 0.132322 0.688049 0.147 Uiso 1 1 calc R U . . .
C42A_1 C 0.3743(4) 0.0431(7) 0.6524(3) 0.101(2) Uani 0.469(3) 1 d DG U P A 1
C43A_1 C 0.4171(3) -0.0137(7) 0.6984(4) 0.092(3) Uani 0.469(3) 1 d G U P A 1
H43A_1 H 0.475110 -0.012937 0.704858 0.110 Uiso 0.469(3) 1 calc R U P A 1
C44A_1 C 0.3752(5) -0.0715(6) 0.7349(3) 0.105(2) Uani 0.469(3) 1 d G U P A 1
H44A_1 H 0.404490 -0.110300 0.766312 0.126 Uiso 0.469(3) 1 calc R U P A 1
C45A_1 C 0.2904(5) -0.0726(7) 0.7254(3) 0.123(3) Uani 0.469(3) 1 d G U P A 1
H45A_1 H 0.261725 -0.112124 0.750370 0.147 Uiso 0.469(3) 1 calc R U P A 1
C46A_1 C 0.2475(3) -0.0158(9) 0.6794(3) 0.191(6) Uani 0.469(3) 1 d G U P A 1
H46A_1 H 0.189579 -0.016584 0.672973 0.229 Uiso 0.469(3) 1 calc R U P A 1
C47A_1 C 0.2895(4) 0.0420(8) 0.6429(3) 0.170(5) Uani 0.469(3) 1 d G U P A 1
H47A_1 H 0.260198 0.080781 0.611517 0.204 Uiso 0.469(3) 1 calc R U P A 1
C48_1 C 0.9109(3) -0.0565(6) 0.6146(2) 0.1595(19) Uani 1 1 d D . . . .
H48_1 H 0.893673 -0.117290 0.638728 0.191 Uiso 1 1 calc R U . . .
C49_1 C 0.9585(3) 0.0231(6) 0.6552(2) 0.171(2) Uani 1 1 d D . . . .
H49A_1 H 0.983554 0.080327 0.633676 0.205 Uiso 1 1 calc R U . . .
H49B_1 H 1.003221 -0.018504 0.678609 0.205 Uiso 1 1 calc R U . . .
C50_1 C 0.9077(3) 0.0829(6) 0.6945(2) 0.189(3) Uani 1 1 d D . . . .
H50A_1 H 0.859586 0.117134 0.671978 0.283 Uiso 1 1 calc R U . . .
H50B_1 H 0.940976 0.141032 0.715932 0.283 Uiso 1 1 calc R U . . .
H50C_1 H 0.890382 0.028413 0.720677 0.283 Uiso 1 1 calc R U . . .
C51_1 C 0.9578(3) -0.1164(6) 0.5742(3) 0.178(2) Uani 1 1 d D . . . .
H51A_1 H 0.919104 -0.162646 0.548115 0.214 Uiso 1 1 calc R U . . .
H51B_1 H 0.980993 -0.059648 0.551274 0.214 Uiso 1 1 calc R U . . .
C52_1 C 1.0255(4) -0.1899(7) 0.6020(3) 0.216(3) Uani 1 1 d D . . . .
H52A_1 H 1.051515 -0.226811 0.573099 0.324 Uiso 1 1 calc R U . . .
H52B_1 H 1.003394 -0.246690 0.624768 0.324 Uiso 1 1 calc R U . . .
H52C_1 H 1.065949 -0.144446 0.626288 0.324 Uiso 1 1 calc R U . . .
C53_1 C 0.1803(12) 0.4533(13) 0.3274(10) 0.164(7) Uani 0.485(13) 1 d D . P B 1
H53_1 H 0.200393 0.480000 0.292703 0.197 Uiso 0.485(13) 1 calc R U P B 1
C54_1 C 0.1720(8) 0.5574(10) 0.3618(6) 0.156(5) Uani 0.485(13) 1 d D . P B 1
H54A_1 H 0.130113 0.605342 0.339473 0.188 Uiso 0.485(13) 1 calc R U P B 1
H54B_1 H 0.150055 0.533907 0.395872 0.188 Uiso 0.485(13) 1 calc R U P B 1
C55_1 C 0.2452(16) 0.629(2) 0.3810(10) 0.160(7) Uani 0.485(13) 1 d D . P B 1
H55A_1 H 0.229282 0.692918 0.402604 0.239 Uiso 0.485(13) 1 calc R U P B 1
H55B_1 H 0.287028 0.585257 0.404800 0.239 Uiso 0.485(13) 1 calc R U P B 1
H55C_1 H 0.266966 0.657126 0.348058 0.239 Uiso 0.485(13) 1 calc R U P B 1
C56_1 C 0.1077(8) 0.3829(11) 0.3069(5) 0.153(4) Uani 0.485(13) 1 d D . P B 1
H56A_1 H 0.085062 0.356144 0.340181 0.184 Uiso 0.485(13) 1 calc R U P B 1
H56B_1 H 0.065795 0.431243 0.284796 0.184 Uiso 0.485(13) 1 calc R U P B 1
C57_1 C 0.1202(18) 0.2844(18) 0.2719(10) 0.226(11) Uani 0.485(13) 1 d D . P B 1
H57A_1 H 0.128313 0.309517 0.234397 0.340 Uiso 0.485(13) 1 calc R U P B 1
H57B_1 H 0.072149 0.235767 0.268356 0.340 Uiso 0.485(13) 1 calc R U P B 1
H57C_1 H 0.168403 0.242904 0.289781 0.340 Uiso 0.485(13) 1 calc R U P B 1
C42_1 C 0.3758(11) 0.0626(15) 0.6620(7) 0.102(3) Uani 0.122(3) 1 d DG U P A 2
C43_1 C 0.3567(15) 0.1289(16) 0.7056(8) 0.109(6) Uani 0.122(3) 1 d DG U P A 2
H43_1 H 0.375729 0.203868 0.709569 0.131 Uiso 0.122(3) 1 calc R U P A 2
C44_1 C 0.3098(16) 0.085(2) 0.7434(9) 0.127(6) Uani 0.122(3) 1 d G U P A 2
H44_1 H 0.296708 0.130651 0.773133 0.152 Uiso 0.122(3) 1 calc R U P A 2
C45_1 C 0.2819(14) -0.024(2) 0.7376(10) 0.120(4) Uani 0.122(3) 1 d G U P A 2
H45_1 H 0.249850 -0.054127 0.763372 0.144 Uiso 0.122(3) 1 calc R U P A 2
C46_1 C 0.3010(18) -0.0907(17) 0.6940(12) 0.123(5) Uani 0.122(3) 1 d G U P A 2
H46_1 H 0.282012 -0.165690 0.690046 0.148 Uiso 0.122(3) 1 calc R U P A 2
C47_1 C 0.3480(17) -0.0472(16) 0.6562(9) 0.139(14) Uani 0.122(3) 1 d DG U P A 2
H47_1 H 0.361032 -0.092474 0.626480 0.166 Uiso 0.122(3) 1 calc R U P A 2
C42B_1 C 0.3778(5) 0.0666(7) 0.6635(4) 0.099(2) Uani 0.409(3) 1 d DG U P A 3
C43B_1 C 0.3137(5) 0.1293(6) 0.6779(4) 0.121(4) Uani 0.409(3) 1 d G U P A 3
H43B_1 H 0.301334 0.200609 0.661227 0.145 Uiso 0.409(3) 1 calc R U P A 3
C44B_1 C 0.2678(5) 0.0875(7) 0.7167(4) 0.139(4) Uani 0.409(3) 1 d G U P A 3
H44B_1 H 0.223993 0.130327 0.726524 0.167 Uiso 0.409(3) 1 calc R U P A 3
C45B_1 C 0.2859(5) -0.0169(7) 0.7411(3) 0.115(3) Uani 0.409(3) 1 d G U P A 3
H45B_1 H 0.254489 -0.045396 0.767568 0.138 Uiso 0.409(3) 1 calc R U P A 3
C46B_1 C 0.3499(6) -0.0795(6) 0.7267(4) 0.098(2) Uani 0.409(3) 1 d G U P A 3
H46B_1 H 0.362327 -0.150838 0.743315 0.118 Uiso 0.409(3) 1 calc R U P A 3
C47B_1 C 0.3959(5) -0.0378(7) 0.6879(4) 0.090(3) Uani 0.409(3) 1 d G U P A 3
H47B_1 H 0.439669 -0.080558 0.678018 0.108 Uiso 0.409(3) 1 calc R U P A 3
C53A_1 C 0.1772(10) 0.4549(9) 0.3318(9) 0.139(5) Uani 0.515(13) 1 d D . P B 2
H53A_1 H 0.138083 0.451089 0.359282 0.166 Uiso 0.515(13) 1 calc R U P B 2
C54A_1 C 0.1987(8) 0.5804(8) 0.3299(5) 0.155(4) Uani 0.515(13) 1 d D . P B 2
H54C_1 H 0.236300 0.592178 0.302408 0.186 Uiso 0.515(13) 1 calc R U P B 2
H54D_1 H 0.148407 0.623930 0.317037 0.186 Uiso 0.515(13) 1 calc R U P B 2
C55A_1 C 0.239(2) 0.622(2) 0.3876(10) 0.195(12) Uani 0.515(13) 1 d D . P B 2
H55D_1 H 0.261532 0.697212 0.383778 0.292 Uiso 0.515(13) 1 calc R U P B 2
H55E_1 H 0.282485 0.571111 0.403442 0.292 Uiso 0.515(13) 1 calc R U P B 2
H55F_1 H 0.197874 0.626234 0.412729 0.292 Uiso 0.515(13) 1 calc R U P B 2
C56A_1 C 0.1281(8) 0.4167(13) 0.2773(5) 0.169(5) Uani 0.515(13) 1 d D . P B 2
H56C_1 H 0.075443 0.457271 0.272192 0.203 Uiso 0.515(13) 1 calc R U P B 2
H56D_1 H 0.157149 0.440420 0.246498 0.203 Uiso 0.515(13) 1 calc R U P B 2
C57A_1 C 0.1102(11) 0.2979(14) 0.2701(5) 0.155(6) Uani 0.515(13) 1 d D . P B 2
H57D_1 H 0.077877 0.285106 0.232731 0.232 Uiso 0.515(13) 1 calc R U P B 2
H57E_1 H 0.161420 0.255841 0.273360 0.232 Uiso 0.515(13) 1 calc R U P B 2
H57F_1 H 0.079324 0.272773 0.299176 0.232 Uiso 0.515(13) 1 calc R U P B 2
O1_101 O 0.5639(12) 0.4326(12) 0.5419(5) 0.304(7) Uani 0.5 1 d D U P C -1
H1_101 H 0.570834 0.448663 0.576348 0.456 Uiso 0.5 1 calc R U P C -1
C1_101 C 0.4894(18) 0.4863(19) 0.5133(5) 0.297(12) Uani 0.5 1 d D U P C -1
H1A_101 H 0.486532 0.562953 0.527276 0.445 Uiso 0.5 1 calc R U P C -1
H1B_101 H 0.441836 0.443905 0.520791 0.445 Uiso 0.5 1 calc R U P C -1
H1C_101 H 0.489996 0.487895 0.472579 0.445 Uiso 0.5 1 calc R U P C -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
O1_1 C21_1 1.219(5) . ?
O2_1 C22_1 1.230(5) . ?
O3_1 C23_1 1.226(5) . ?
O4_1 C24_1 1.225(4) . ?
O5_1 C1_1 1.393(5) . ?
O5_1 C25_1 1.397(5) . ?
O6_1 C8_1 1.380(4) . ?
O6_1 C35_1 1.408(4) . ?
O7_1 C12_1 1.372(4) . ?
O7_1 C35_1 1.413(4) . ?
N1_1 C22_1 1.385(5) . ?
N1_1 C21_1 1.404(6) . ?
N1_1 C48_1 1.483(6) . ?
N2_1 C24_1 1.383(5) . ?
N2_1 C23_1 1.384(5) . ?
N2_1 C53_1 1.478(12) . ?
N2_1 C53A_1 1.489(11) . ?
C1_1 C2_1 1.382(7) . ?
C1_1 C20_1 1.409(6) . ?
C2_1 C3_1 1.358(6) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.402(5) . ?
C3_1 C21_1 1.473(7) . ?
C4_1 C5_1 1.404(6) . ?
C4_1 C6_1 1.432(6) . ?
C5_1 C20_1 1.429(5) . ?
C5_1 C9_1 1.440(5) . ?
C6_1 C7_1 1.362(5) . ?
C6_1 C22_1 1.474(6) . ?
C7_1 C8_1 1.380(5) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.396(5) . ?
C9_1 C10_1 1.468(5) . ?
C10_1 C12_1 1.405(5) . ?
C10_1 C11_1 1.438(5) . ?
C11_1 C15_1 1.415(6) . ?
C11_1 C19_1 1.421(5) . ?
C12_1 C13_1 1.399(5) . ?
C13_1 C14_1 1.352(5) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.423(5) . ?
C14_1 C23_1 1.484(6) . ?
C15_1 C16_1 1.411(5) . ?
C16_1 C17_1 1.363(5) . ?
C16_1 C24_1 1.475(6) . ?
C17_1 C18_1 1.379(6) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.414(5) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.454(6) . ?
C25_1 C30_1 1.361(5) . ?
C25_1 C26_1 1.369(5) . ?
C26_1 C27_1 1.376(7) . ?
C26_1 H26_1 0.9500 . ?
C27_1 C28_1 1.375(7) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.377(6) . ?
C28_1 C31_1 1.556(7) . ?
C29_1 C30_1 1.364(6) . ?
C29_1 H29_1 0.9500 . ?
C30_1 H30_1 0.9500 . ?
C31_1 C33_1 1.480(9) . ?
C31_1 C34_1 1.539(14) . ?
C31_1 C32_1 1.571(10) . ?
C32_1 H32A_1 0.9800 . ?
C32_1 H32B_1 0.9800 . ?
C32_1 H32C_1 0.9800 . ?
C33_1 H33A_1 0.9800 . ?
C33_1 H33B_1 0.9800 . ?
C33_1 H33C_1 0.9800 . ?
C34_1 H34A_1 0.9800 . ?
C34_1 H34B_1 0.9800 . ?
C34_1 H34C_1 0.9800 . ?
C35_1 C42A_1 1.505(6) . ?
C35_1 C36_1 1.518(5) . ?
C35_1 C42B_1 1.541(6) . ?
C35_1 C42_1 1.551(11) . ?
C36_1 C37_1 1.350(6) . ?
C36_1 C41_1 1.396(6) . ?
C37_1 C38_1 1.378(8) . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.373(10) . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.367(8) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.384(6) . ?
C40_1 H40_1 0.9500 . ?
C41_1 H41_1 0.9500 . ?
C42A_1 C43A_1 1.3900 . ?
C42A_1 C47A_1 1.3900 . ?
C43A_1 C44A_1 1.3900 . ?
C43A_1 H43A_1 0.9500 . ?
C44A_1 C45A_1 1.3900 . ?
C44A_1 H44A_1 0.9500 . ?
C45A_1 C46A_1 1.3900 . ?
C45A_1 H45A_1 0.9500 . ?
C46A_1 C47A_1 1.3900 . ?
C46A_1 H46A_1 0.9500 . ?
C47A_1 H47A_1 0.9500 . ?
C48_1 C49_1 1.494(7) . ?
C48_1 C51_1 1.520(7) . ?
C48_1 H48_1 1.0000 . ?
C49_1 C50_1 1.539(7) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C51_1 C52_1 1.496(8) . ?
C51_1 H51A_1 0.9900 . ?
C51_1 H51B_1 0.9900 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 C56_1 1.487(16) . ?
C53_1 C54_1 1.511(14) . ?
C53_1 H53_1 1.0000 . ?
C54_1 C55_1 1.499(16) . ?
C54_1 H54A_1 0.9900 . ?
C54_1 H54B_1 0.9900 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 C57_1 1.481(13) . ?
C56_1 H56A_1 0.9900 . ?
C56_1 H56B_1 0.9900 . ?
C57_1 H57A_1 0.9800 . ?
C57_1 H57B_1 0.9800 . ?
C57_1 H57C_1 0.9800 . ?
C42_1 C43_1 1.3900 . ?
C42_1 C47_1 1.3900 . ?
C43_1 C44_1 1.3900 . ?
C43_1 H43_1 0.9500 . ?
C44_1 C45_1 1.3900 . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.3900 . ?
C45_1 H45_1 0.9500 . ?
C46_1 C47_1 1.3900 . ?
C46_1 H46_1 0.9500 . ?
C47_1 H47_1 0.9500 . ?
C42B_1 C43B_1 1.3900 . ?
C42B_1 C47B_1 1.3900 . ?
C43B_1 C44B_1 1.3900 . ?
C43B_1 H43B_1 0.9500 . ?
C44B_1 C45B_1 1.3900 . ?
C44B_1 H44B_1 0.9500 . ?
C45B_1 C46B_1 1.3900 . ?
C45B_1 H45B_1 0.9500 . ?
C46B_1 C47B_1 1.3900 . ?
C46B_1 H46B_1 0.9500 . ?
C47B_1 H47B_1 0.9500 . ?
C53A_1 C56A_1 1.498(14) . ?
C53A_1 C54A_1 1.544(13) . ?
C53A_1 H53A_1 1.0000 . ?
C54A_1 C55A_1 1.523(16) . ?
C54A_1 H54C_1 0.9900 . ?
C54A_1 H54D_1 0.9900 . ?
C55A_1 H55D_1 0.9800 . ?
C55A_1 H55E_1 0.9800 . ?
C55A_1 H55F_1 0.9800 . ?
C56A_1 C57A_1 1.454(13) . ?
C56A_1 H56C_1 0.9900 . ?
C56A_1 H56D_1 0.9900 . ?
C57A_1 H57D_1 0.9800 . ?
C57A_1 H57E_1 0.9800 . ?
C57A_1 H57F_1 0.9800 . ?
O1_101 C1_101 1.462(19) . ?
O1_101 H1_101 0.8400 . ?
C1_101 H1A_101 0.9800 . ?
C1_101 H1B_101 0.9800 . ?
C1_101 H1C_101 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1_1 O5_1 C25_1 117.9(3) . . ?
C8_1 O6_1 C35_1 120.8(3) . . ?
C12_1 O7_1 C35_1 122.9(3) . . ?
C22_1 N1_1 C21_1 122.9(4) . . ?
C22_1 N1_1 C48_1 117.9(4) . . ?
C21_1 N1_1 C48_1 119.0(4) . . ?
C24_1 N2_1 C23_1 122.8(4) . . ?
C24_1 N2_1 C53_1 115.0(12) . . ?
C23_1 N2_1 C53_1 122.2(13) . . ?
C24_1 N2_1 C53A_1 119.7(10) . . ?
C23_1 N2_1 C53A_1 117.5(10) . . ?
C2_1 C1_1 O5_1 120.1(4) . . ?
C2_1 C1_1 C20_1 122.8(4) . . ?
O5_1 C1_1 C20_1 117.0(5) . . ?
C3_1 C2_1 C1_1 119.4(4) . . ?
C3_1 C2_1 H2_1 120.3 . . ?
C1_1 C2_1 H2_1 120.3 . . ?
C2_1 C3_1 C4_1 120.4(5) . . ?
C2_1 C3_1 C21_1 118.7(4) . . ?
C4_1 C3_1 C21_1 120.9(4) . . ?
C3_1 C4_1 C5_1 121.3(4) . . ?
C3_1 C4_1 C6_1 117.9(4) . . ?
C5_1 C4_1 C6_1 120.9(3) . . ?
C4_1 C5_1 C20_1 118.3(4) . . ?
C4_1 C5_1 C9_1 120.4(4) . . ?
C20_1 C5_1 C9_1 121.3(4) . . ?
C7_1 C6_1 C4_1 117.2(4) . . ?
C7_1 C6_1 C22_1 121.1(4) . . ?
C4_1 C6_1 C22_1 121.7(4) . . ?
C6_1 C7_1 C8_1 122.5(4) . . ?
C6_1 C7_1 H7_1 118.7 . . ?
C8_1 C7_1 H7_1 118.7 . . ?
O6_1 C8_1 C7_1 112.9(3) . . ?
O6_1 C8_1 C9_1 124.2(4) . . ?
C7_1 C8_1 C9_1 122.9(3) . . ?
C8_1 C9_1 C5_1 115.8(4) . . ?
C8_1 C9_1 C10_1 125.6(3) . . ?
C5_1 C9_1 C10_1 118.6(3) . . ?
C12_1 C10_1 C11_1 115.4(4) . . ?
C12_1 C10_1 C9_1 126.5(3) . . ?
C11_1 C10_1 C9_1 118.0(3) . . ?
C15_1 C11_1 C19_1 116.4(3) . . ?
C15_1 C11_1 C10_1 121.3(3) . . ?
C19_1 C11_1 C10_1 122.3(4) . . ?
O7_1 C12_1 C13_1 109.0(3) . . ?
O7_1 C12_1 C10_1 128.3(4) . . ?
C13_1 C12_1 C10_1 122.7(3) . . ?
C14_1 C13_1 C12_1 121.8(4) . . ?
C14_1 C13_1 H13_1 119.1 . . ?
C12_1 C13_1 H13_1 119.1 . . ?
C13_1 C14_1 C15_1 118.9(4) . . ?
C13_1 C14_1 C23_1 120.4(4) . . ?
C15_1 C14_1 C23_1 120.7(4) . . ?
C16_1 C15_1 C11_1 122.5(4) . . ?
C16_1 C15_1 C14_1 117.8(4) . . ?
C11_1 C15_1 C14_1 119.7(3) . . ?
C17_1 C16_1 C15_1 119.2(5) . . ?
C17_1 C16_1 C24_1 119.5(4) . . ?
C15_1 C16_1 C24_1 121.3(4) . . ?
C16_1 C17_1 C18_1 120.1(4) . . ?
C16_1 C17_1 H17_1 120.0 . . ?
C18_1 C17_1 H17_1 120.0 . . ?
C17_1 C18_1 C19_1 121.7(4) . . ?
C17_1 C18_1 H18_1 119.1 . . ?
C19_1 C18_1 H18_1 119.1 . . ?
C18_1 C19_1 C11_1 119.2(4) . . ?
C18_1 C19_1 C20_1 122.6(3) . . ?
C11_1 C19_1 C20_1 118.2(3) . . ?
C1_1 C20_1 C5_1 117.1(5) . . ?
C1_1 C20_1 C19_1 124.1(4) . . ?
C5_1 C20_1 C19_1 118.7(3) . . ?
O1_1 C21_1 N1_1 120.6(5) . . ?
O1_1 C21_1 C3_1 120.9(5) . . ?
N1_1 C21_1 C3_1 118.4(4) . . ?
O2_1 C22_1 N1_1 121.7(5) . . ?
O2_1 C22_1 C6_1 121.0(3) . . ?
N1_1 C22_1 C6_1 117.4(5) . . ?
O3_1 C23_1 N2_1 121.1(5) . . ?
O3_1 C23_1 C14_1 120.9(4) . . ?
N2_1 C23_1 C14_1 118.0(4) . . ?
O4_1 C24_1 N2_1 121.4(5) . . ?
O4_1 C24_1 C16_1 120.4(4) . . ?
N2_1 C24_1 C16_1 118.0(3) . . ?
C30_1 C25_1 C26_1 120.8(4) . . ?
C30_1 C25_1 O5_1 124.1(3) . . ?
C26_1 C25_1 O5_1 114.8(4) . . ?
C25_1 C26_1 C27_1 117.5(5) . . ?
C25_1 C26_1 H26_1 121.2 . . ?
C27_1 C26_1 H26_1 121.2 . . ?
C28_1 C27_1 C26_1 123.7(4) . . ?
C28_1 C27_1 H27_1 118.1 . . ?
C26_1 C27_1 H27_1 118.1 . . ?
C27_1 C28_1 C29_1 115.8(4) . . ?
C27_1 C28_1 C31_1 124.5(4) . . ?
C29_1 C28_1 C31_1 119.8(5) . . ?
C30_1 C29_1 C28_1 122.3(4) . . ?
C30_1 C29_1 H29_1 118.9 . . ?
C28_1 C29_1 H29_1 118.9 . . ?
C25_1 C30_1 C29_1 119.7(3) . . ?
C25_1 C30_1 H30_1 120.1 . . ?
C29_1 C30_1 H30_1 120.1 . . ?
C33_1 C31_1 C34_1 108.6(6) . . ?
C33_1 C31_1 C28_1 108.3(6) . . ?
C34_1 C31_1 C28_1 109.4(7) . . ?
C33_1 C31_1 C32_1 108.9(8) . . ?
C34_1 C31_1 C32_1 112.9(9) . . ?
C28_1 C31_1 C32_1 108.6(5) . . ?
C31_1 C32_1 H32A_1 109.5 . . ?
C31_1 C32_1 H32B_1 109.5 . . ?
H32A_1 C32_1 H32B_1 109.5 . . ?
C31_1 C32_1 H32C_1 109.5 . . ?
H32A_1 C32_1 H32C_1 109.5 . . ?
H32B_1 C32_1 H32C_1 109.5 . . ?
C31_1 C33_1 H33A_1 109.5 . . ?
C31_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C31_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C31_1 C34_1 H34A_1 109.5 . . ?
C31_1 C34_1 H34B_1 109.5 . . ?
H34A_1 C34_1 H34B_1 109.5 . . ?
C31_1 C34_1 H34C_1 109.5 . . ?
H34A_1 C34_1 H34C_1 109.5 . . ?
H34B_1 C34_1 H34C_1 109.5 . . ?
O6_1 C35_1 O7_1 109.4(3) . . ?
O6_1 C35_1 C42A_1 101.1(4) . . ?
O7_1 C35_1 C42A_1 101.8(4) . . ?
O6_1 C35_1 C36_1 112.0(3) . . ?
O7_1 C35_1 C36_1 111.7(3) . . ?
C42A_1 C35_1 C36_1 119.8(4) . . ?
O6_1 C35_1 C42B_1 110.4(4) . . ?
O7_1 C35_1 C42B_1 107.9(4) . . ?
C36_1 C35_1 C42B_1 105.4(4) . . ?
O6_1 C35_1 C42_1 109.3(7) . . ?
O7_1 C35_1 C42_1 106.5(8) . . ?
C36_1 C35_1 C42_1 107.8(7) . . ?
C37_1 C36_1 C41_1 117.0(5) . . ?
C37_1 C36_1 C35_1 123.5(5) . . ?
C41_1 C36_1 C35_1 119.3(4) . . ?
C36_1 C37_1 C38_1 123.0(6) . . ?
C36_1 C37_1 H37_1 118.5 . . ?
C38_1 C37_1 H37_1 118.5 . . ?
C39_1 C38_1 C37_1 118.7(6) . . ?
C39_1 C38_1 H38_1 120.6 . . ?
C37_1 C38_1 H38_1 120.6 . . ?
C40_1 C39_1 C38_1 120.7(5) . . ?
C40_1 C39_1 H39_1 119.7 . . ?
C38_1 C39_1 H39_1 119.7 . . ?
C39_1 C40_1 C41_1 118.9(6) . . ?
C39_1 C40_1 H40_1 120.6 . . ?
C41_1 C40_1 H40_1 120.6 . . ?
C40_1 C41_1 C36_1 121.6(5) . . ?
C40_1 C41_1 H41_1 119.2 . . ?
C36_1 C41_1 H41_1 119.2 . . ?
C43A_1 C42A_1 C47A_1 120.0 . . ?
C43A_1 C42A_1 C35_1 116.7(5) . . ?
C47A_1 C42A_1 C35_1 123.2(5) . . ?
C42A_1 C43A_1 C44A_1 120.0 . . ?
C42A_1 C43A_1 H43A_1 120.0 . . ?
C44A_1 C43A_1 H43A_1 120.0 . . ?
C45A_1 C44A_1 C43A_1 120.0 . . ?
C45A_1 C44A_1 H44A_1 120.0 . . ?
C43A_1 C44A_1 H44A_1 120.0 . . ?
C44A_1 C45A_1 C46A_1 120.0 . . ?
C44A_1 C45A_1 H45A_1 120.0 . . ?
C46A_1 C45A_1 H45A_1 120.0 . . ?
C45A_1 C46A_1 C47A_1 120.0 . . ?
C45A_1 C46A_1 H46A_1 120.0 . . ?
C47A_1 C46A_1 H46A_1 120.0 . . ?
C46A_1 C47A_1 C42A_1 120.0 . . ?
C46A_1 C47A_1 H47A_1 120.0 . . ?
C42A_1 C47A_1 H47A_1 120.0 . . ?
N1_1 C48_1 C49_1 111.5(5) . . ?
N1_1 C48_1 C51_1 113.5(4) . . ?
C49_1 C48_1 C51_1 116.5(4) . . ?
N1_1 C48_1 H48_1 104.7 . . ?
C49_1 C48_1 H48_1 104.7 . . ?
C51_1 C48_1 H48_1 104.7 . . ?
C48_1 C49_1 C50_1 114.3(4) . . ?
C48_1 C49_1 H49A_1 108.7 . . ?
C50_1 C49_1 H49A_1 108.7 . . ?
C48_1 C49_1 H49B_1 108.7 . . ?
C50_1 C49_1 H49B_1 108.7 . . ?
H49A_1 C49_1 H49B_1 107.6 . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C52_1 C51_1 C48_1 114.7(5) . . ?
C52_1 C51_1 H51A_1 108.6 . . ?
C48_1 C51_1 H51A_1 108.6 . . ?
C52_1 C51_1 H51B_1 108.6 . . ?
C48_1 C51_1 H51B_1 108.6 . . ?
H51A_1 C51_1 H51B_1 107.6 . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
N2_1 C53_1 C56_1 109.4(12) . . ?
N2_1 C53_1 C54_1 109.5(11) . . ?
C56_1 C53_1 C54_1 120.4(18) . . ?
N2_1 C53_1 H53_1 105.5 . . ?
C56_1 C53_1 H53_1 105.5 . . ?
C54_1 C53_1 H53_1 105.5 . . ?
C55_1 C54_1 C53_1 120.0(15) . . ?
C55_1 C54_1 H54A_1 107.3 . . ?
C53_1 C54_1 H54A_1 107.3 . . ?
C55_1 C54_1 H54B_1 107.3 . . ?
C53_1 C54_1 H54B_1 107.3 . . ?
H54A_1 C54_1 H54B_1 106.9 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C57_1 C56_1 C53_1 117.2(15) . . ?
C57_1 C56_1 H56A_1 108.0 . . ?
C53_1 C56_1 H56A_1 108.0 . . ?
C57_1 C56_1 H56B_1 108.0 . . ?
C53_1 C56_1 H56B_1 108.0 . . ?
H56A_1 C56_1 H56B_1 107.3 . . ?
C56_1 C57_1 H57A_1 109.5 . . ?
C56_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
C56_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
H57B_1 C57_1 H57C_1 109.5 . . ?
C43_1 C42_1 C47_1 120.0 . . ?
C43_1 C42_1 C35_1 121.6(10) . . ?
C47_1 C42_1 C35_1 118.3(10) . . ?
C42_1 C43_1 C44_1 120.0 . . ?
C42_1 C43_1 H43_1 120.0 . . ?
C44_1 C43_1 H43_1 120.0 . . ?
C45_1 C44_1 C43_1 120.0 . . ?
C45_1 C44_1 H44_1 120.0 . . ?
C43_1 C44_1 H44_1 120.0 . . ?
C44_1 C45_1 C46_1 120.0 . . ?
C44_1 C45_1 H45_1 120.0 . . ?
C46_1 C45_1 H45_1 120.0 . . ?
C45_1 C46_1 C47_1 120.0 . . ?
C45_1 C46_1 H46_1 120.0 . . ?
C47_1 C46_1 H46_1 120.0 . . ?
C46_1 C47_1 C42_1 120.0 . . ?
C46_1 C47_1 H47_1 120.0 . . ?
C42_1 C47_1 H47_1 120.0 . . ?
C43B_1 C42B_1 C47B_1 120.0 . . ?
C43B_1 C42B_1 C35_1 119.4(5) . . ?
C47B_1 C42B_1 C35_1 120.4(5) . . ?
C44B_1 C43B_1 C42B_1 120.0 . . ?
C44B_1 C43B_1 H43B_1 120.0 . . ?
C42B_1 C43B_1 H43B_1 120.0 . . ?
C43B_1 C44B_1 C45B_1 120.0 . . ?
C43B_1 C44B_1 H44B_1 120.0 . . ?
C45B_1 C44B_1 H44B_1 120.0 . . ?
C44B_1 C45B_1 C46B_1 120.0 . . ?
C44B_1 C45B_1 H45B_1 120.0 . . ?
C46B_1 C45B_1 H45B_1 120.0 . . ?
C47B_1 C46B_1 C45B_1 120.0 . . ?
C47B_1 C46B_1 H46B_1 120.0 . . ?
C45B_1 C46B_1 H46B_1 120.0 . . ?
C46B_1 C47B_1 C42B_1 120.0 . . ?
C46B_1 C47B_1 H47B_1 120.0 . . ?
C42B_1 C47B_1 H47B_1 120.0 . . ?
N2_1 C53A_1 C56A_1 117.0(11) . . ?
N2_1 C53A_1 C54A_1 114.4(9) . . ?
C56A_1 C53A_1 C54A_1 111.5(13) . . ?
N2_1 C53A_1 H53A_1 104.0 . . ?
C56A_1 C53A_1 H53A_1 104.0 . . ?
C54A_1 C53A_1 H53A_1 104.0 . . ?
C55A_1 C54A_1 C53A_1 111.2(14) . . ?
C55A_1 C54A_1 H54C_1 109.4 . . ?
C53A_1 C54A_1 H54C_1 109.4 . . ?
C55A_1 C54A_1 H54D_1 109.4 . . ?
C53A_1 C54A_1 H54D_1 109.4 . . ?
H54C_1 C54A_1 H54D_1 108.0 . . ?
C54A_1 C55A_1 H55D_1 109.5 . . ?
C54A_1 C55A_1 H55E_1 109.5 . . ?
H55D_1 C55A_1 H55E_1 109.5 . . ?
C54A_1 C55A_1 H55F_1 109.5 . . ?
H55D_1 C55A_1 H55F_1 109.5 . . ?
H55E_1 C55A_1 H55F_1 109.5 . . ?
C57A_1 C56A_1 C53A_1 118.3(12) . . ?
C57A_1 C56A_1 H56C_1 107.7 . . ?
C53A_1 C56A_1 H56C_1 107.7 . . ?
C57A_1 C56A_1 H56D_1 107.7 . . ?
C53A_1 C56A_1 H56D_1 107.7 . . ?
H56C_1 C56A_1 H56D_1 107.1 . . ?
C56A_1 C57A_1 H57D_1 109.5 . . ?
C56A_1 C57A_1 H57E_1 109.5 . . ?
H57D_1 C57A_1 H57E_1 109.5 . . ?
C56A_1 C57A_1 H57F_1 109.5 . . ?
H57D_1 C57A_1 H57F_1 109.5 . . ?
H57E_1 C57A_1 H57F_1 109.5 . . ?
C1_101 O1_101 H1_101 109.5 . . ?
O1_101 C1_101 H1A_101 109.5 . . ?
O1_101 C1_101 H1B_101 109.5 . . ?
H1A_101 C1_101 H1B_101 109.5 . . ?
O1_101 C1_101 H1C_101 109.5 . . ?
H1A_101 C1_101 H1C_101 109.5 . . ?
H1B_101 C1_101 H1C_101 109.5 . . ?

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
C25_1 O5_1 C1_1 C2_1 -42.5(6) . . . . ?
C25_1 O5_1 C1_1 C20_1 139.8(4) . . . . ?
O5_1 C1_1 C2_1 C3_1 -178.5(4) . . . . ?
C20_1 C1_1 C2_1 C3_1 -0.9(6) . . . . ?
C1_1 C2_1 C3_1 C4_1 -3.5(6) . . . . ?
C1_1 C2_1 C3_1 C21_1 178.5(4) . . . . ?
C2_1 C3_1 C4_1 C5_1 0.7(6) . . . . ?
C21_1 C3_1 C4_1 C5_1 178.7(4) . . . . ?
C2_1 C3_1 C4_1 C6_1 -178.6(4) . . . . ?
C21_1 C3_1 C4_1 C6_1 -0.6(5) . . . . ?
C3_1 C4_1 C5_1 C20_1 6.4(5) . . . . ?
C6_1 C4_1 C5_1 C20_1 -174.3(3) . . . . ?
C3_1 C4_1 C5_1 C9_1 -172.4(3) . . . . ?
C6_1 C4_1 C5_1 C9_1 6.9(5) . . . . ?
C3_1 C4_1 C6_1 C7_1 174.0(3) . . . . ?
C5_1 C4_1 C6_1 C7_1 -5.3(5) . . . . ?
C3_1 C4_1 C6_1 C22_1 -6.3(5) . . . . ?
C5_1 C4_1 C6_1 C22_1 174.4(3) . . . . ?
C4_1 C6_1 C7_1 C8_1 0.5(5) . . . . ?
C22_1 C6_1 C7_1 C8_1 -179.2(3) . . . . ?
C35_1 O6_1 C8_1 C7_1 135.4(3) . . . . ?
C35_1 O6_1 C8_1 C9_1 -47.8(4) . . . . ?
C6_1 C7_1 C8_1 O6_1 179.7(3) . . . . ?
C6_1 C7_1 C8_1 C9_1 2.9(5) . . . . ?
O6_1 C8_1 C9_1 C5_1 -177.8(3) . . . . ?
C7_1 C8_1 C9_1 C5_1 -1.3(5) . . . . ?
O6_1 C8_1 C9_1 C10_1 2.2(5) . . . . ?
C7_1 C8_1 C9_1 C10_1 178.7(3) . . . . ?
C4_1 C5_1 C9_1 C8_1 -3.4(5) . . . . ?
C20_1 C5_1 C9_1 C8_1 177.8(3) . . . . ?
C4_1 C5_1 C9_1 C10_1 176.5(3) . . . . ?
C20_1 C5_1 C9_1 C10_1 -2.3(5) . . . . ?
C8_1 C9_1 C10_1 C12_1 7.2(5) . . . . ?
C5_1 C9_1 C10_1 C12_1 -172.7(3) . . . . ?
C8_1 C9_1 C10_1 C11_1 -169.6(3) . . . . ?
C5_1 C9_1 C10_1 C11_1 10.5(4) . . . . ?
C12_1 C10_1 C11_1 C15_1 -3.4(5) . . . . ?
C9_1 C10_1 C11_1 C15_1 173.8(3) . . . . ?
C12_1 C10_1 C11_1 C19_1 179.0(3) . . . . ?
C9_1 C10_1 C11_1 C19_1 -3.8(5) . . . . ?
C35_1 O7_1 C12_1 C13_1 -157.1(3) . . . . ?
C35_1 O7_1 C12_1 C10_1 26.2(5) . . . . ?
C11_1 C10_1 C12_1 O7_1 175.0(3) . . . . ?
C9_1 C10_1 C12_1 O7_1 -1.9(6) . . . . ?
C11_1 C10_1 C12_1 C13_1 -1.2(5) . . . . ?
C9_1 C10_1 C12_1 C13_1 -178.1(3) . . . . ?
O7_1 C12_1 C13_1 C14_1 -173.9(3) . . . . ?
C10_1 C12_1 C13_1 C14_1 3.0(6) . . . . ?
C12_1 C13_1 C14_1 C15_1 -0.1(5) . . . . ?
C12_1 C13_1 C14_1 C23_1 -179.4(3) . . . . ?
C19_1 C11_1 C15_1 C16_1 6.2(5) . . . . ?
C10_1 C11_1 C15_1 C16_1 -171.5(3) . . . . ?
C19_1 C11_1 C15_1 C14_1 -176.0(3) . . . . ?
C10_1 C11_1 C15_1 C14_1 6.3(5) . . . . ?
C13_1 C14_1 C15_1 C16_1 173.5(3) . . . . ?
C23_1 C14_1 C15_1 C16_1 -7.2(5) . . . . ?
C13_1 C14_1 C15_1 C11_1 -4.4(5) . . . . ?
C23_1 C14_1 C15_1 C11_1 174.9(3) . . . . ?
C11_1 C15_1 C16_1 C17_1 2.5(5) . . . . ?
C14_1 C15_1 C16_1 C17_1 -175.3(3) . . . . ?
C11_1 C15_1 C16_1 C24_1 -177.7(3) . . . . ?
C14_1 C15_1 C16_1 C24_1 4.5(5) . . . . ?
C15_1 C16_1 C17_1 C18_1 -7.6(5) . . . . ?
C24_1 C16_1 C17_1 C18_1 172.6(3) . . . . ?
C16_1 C17_1 C18_1 C19_1 3.8(5) . . . . ?
C17_1 C18_1 C19_1 C11_1 5.3(5) . . . . ?
C17_1 C18_1 C19_1 C20_1 -176.0(3) . . . . ?
C15_1 C11_1 C19_1 C18_1 -9.9(5) . . . . ?
C10_1 C11_1 C19_1 C18_1 167.8(3) . . . . ?
C15_1 C11_1 C19_1 C20_1 171.3(3) . . . . ?
C10_1 C11_1 C19_1 C20_1 -10.9(5) . . . . ?
C2_1 C1_1 C20_1 C5_1 7.9(6) . . . . ?
O5_1 C1_1 C20_1 C5_1 -174.4(3) . . . . ?
C2_1 C1_1 C20_1 C19_1 -171.0(4) . . . . ?
O5_1 C1_1 C20_1 C19_1 6.7(5) . . . . ?
C4_1 C5_1 C20_1 C1_1 -10.4(5) . . . . ?
C9_1 C5_1 C20_1 C1_1 168.5(3) . . . . ?
C4_1 C5_1 C20_1 C19_1 168.6(3) . . . . ?
C9_1 C5_1 C20_1 C19_1 -12.6(5) . . . . ?
C18_1 C19_1 C20_1 C1_1 19.2(5) . . . . ?
C11_1 C19_1 C20_1 C1_1 -162.1(3) . . . . ?
C18_1 C19_1 C20_1 C5_1 -159.7(3) . . . . ?
C11_1 C19_1 C20_1 C5_1 19.0(5) . . . . ?
C22_1 N1_1 C21_1 O1_1 170.8(4) . . . . ?
C48_1 N1_1 C21_1 O1_1 -3.2(6) . . . . ?
C22_1 N1_1 C21_1 C3_1 -8.5(6) . . . . ?
C48_1 N1_1 C21_1 C3_1 177.6(4) . . . . ?
C2_1 C3_1 C21_1 O1_1 6.6(7) . . . . ?
C4_1 C3_1 C21_1 O1_1 -171.4(4) . . . . ?
C2_1 C3_1 C21_1 N1_1 -174.1(4) . . . . ?
C4_1 C3_1 C21_1 N1_1 7.9(6) . . . . ?
C21_1 N1_1 C22_1 O2_1 -178.3(4) . . . . ?
C48_1 N1_1 C22_1 O2_1 -4.3(6) . . . . ?
C21_1 N1_1 C22_1 C6_1 1.8(6) . . . . ?
C48_1 N1_1 C22_1 C6_1 175.8(3) . . . . ?
C7_1 C6_1 C22_1 O2_1 5.7(5) . . . . ?
C4_1 C6_1 C22_1 O2_1 -174.0(3) . . . . ?
C7_1 C6_1 C22_1 N1_1 -174.4(3) . . . . ?
C4_1 C6_1 C22_1 N1_1 5.9(5) . . . . ?
C24_1 N2_1 C23_1 O3_1 -169.7(4) . . . . ?
C53_1 N2_1 C23_1 O3_1 9.5(9) . . . . ?
C53A_1 N2_1 C23_1 O3_1 11.1(7) . . . . ?
C24_1 N2_1 C23_1 C14_1 10.3(6) . . . . ?
C53_1 N2_1 C23_1 C14_1 -170.5(7) . . . . ?
C53A_1 N2_1 C23_1 C14_1 -168.9(5) . . . . ?
C13_1 C14_1 C23_1 O3_1 -0.5(6) . . . . ?
C15_1 C14_1 C23_1 O3_1 -179.7(3) . . . . ?
C13_1 C14_1 C23_1 N2_1 179.5(3) . . . . ?
C15_1 C14_1 C23_1 N2_1 0.3(5) . . . . ?
C23_1 N2_1 C24_1 O4_1 171.9(4) . . . . ?
C53_1 N2_1 C24_1 O4_1 -7.3(8) . . . . ?
C53A_1 N2_1 C24_1 O4_1 -8.9(7) . . . . ?
C23_1 N2_1 C24_1 C16_1 -13.0(6) . . . . ?
C53_1 N2_1 C24_1 C16_1 167.7(7) . . . . ?
C53A_1 N2_1 C24_1 C16_1 166.2(6) . . . . ?
C17_1 C16_1 C24_1 O4_1 0.2(6) . . . . ?
C15_1 C16_1 C24_1 O4_1 -179.5(3) . . . . ?
C17_1 C16_1 C24_1 N2_1 -174.9(3) . . . . ?
C15_1 C16_1 C24_1 N2_1 5.3(5) . . . . ?
C1_1 O5_1 C25_1 C30_1 -42.1(8) . . . . ?
C1_1 O5_1 C25_1 C26_1 144.3(6) . . . . ?
C30_1 C25_1 C26_1 C27_1 4.8(11) . . . . ?
O5_1 C25_1 C26_1 C27_1 178.7(7) . . . . ?
C25_1 C26_1 C27_1 C28_1 -2.9(14) . . . . ?
C26_1 C27_1 C28_1 C29_1 -1.0(13) . . . . ?
C26_1 C27_1 C28_1 C31_1 178.6(9) . . . . ?
C27_1 C28_1 C29_1 C30_1 3.1(10) . . . . ?
C31_1 C28_1 C29_1 C30_1 -176.5(7) . . . . ?
C26_1 C25_1 C30_1 C29_1 -3.0(9) . . . . ?
O5_1 C25_1 C30_1 C29_1 -176.2(5) . . . . ?
C28_1 C29_1 C30_1 C25_1 -1.2(9) . . . . ?
C27_1 C28_1 C31_1 C33_1 123.2(8) . . . . ?
C29_1 C28_1 C31_1 C33_1 -57.2(10) . . . . ?
C27_1 C28_1 C31_1 C34_1 -118.6(9) . . . . ?
C29_1 C28_1 C31_1 C34_1 61.0(9) . . . . ?
C27_1 C28_1 C31_1 C32_1 5.1(13) . . . . ?
C29_1 C28_1 C31_1 C32_1 -175.3(8) . . . . ?
C8_1 O6_1 C35_1 O7_1 81.2(3) . . . . ?
C8_1 O6_1 C35_1 C42A_1 -171.9(4) . . . . ?
C8_1 O6_1 C35_1 C36_1 -43.2(4) . . . . ?
C8_1 O6_1 C35_1 C42B_1 -160.3(5) . . . . ?
C8_1 O6_1 C35_1 C42_1 -162.5(8) . . . . ?
C12_1 O7_1 C35_1 O6_1 -65.5(4) . . . . ?
C12_1 O7_1 C35_1 C42A_1 -172.0(4) . . . . ?
C12_1 O7_1 C35_1 C36_1 59.0(4) . . . . ?
C12_1 O7_1 C35_1 C42B_1 174.4(4) . . . . ?
C12_1 O7_1 C35_1 C42_1 176.4(8) . . . . ?
O6_1 C35_1 C36_1 C37_1 144.2(3) . . . . ?
O7_1 C35_1 C36_1 C37_1 21.1(4) . . . . ?
C42A_1 C35_1 C36_1 C37_1 -97.7(5) . . . . ?
C42B_1 C35_1 C36_1 C37_1 -95.8(5) . . . . ?
C42_1 C35_1 C36_1 C37_1 -95.6(8) . . . . ?
O6_1 C35_1 C36_1 C41_1 -40.6(4) . . . . ?
O7_1 C35_1 C36_1 C41_1 -163.7(3) . . . . ?
C42A_1 C35_1 C36_1 C41_1 77.5(5) . . . . ?
C42B_1 C35_1 C36_1 C41_1 79.5(5) . . . . ?
C42_1 C35_1 C36_1 C41_1 79.7(8) . . . . ?
C41_1 C36_1 C37_1 C38_1 0.1(6) . . . . ?
C35_1 C36_1 C37_1 C38_1 175.5(4) . . . . ?
C36_1 C37_1 C38_1 C39_1 1.5(8) . . . . ?
C37_1 C38_1 C39_1 C40_1 -2.1(8) . . . . ?
C38_1 C39_1 C40_1 C41_1 1.1(7) . . . . ?
C39_1 C40_1 C41_1 C36_1 0.6(6) . . . . ?
C37_1 C36_1 C41_1 C40_1 -1.2(5) . . . . ?
C35_1 C36_1 C41_1 C40_1 -176.7(3) . . . . ?
O6_1 C35_1 C42A_1 C43A_1 54.4(5) . . . . ?
O7_1 C35_1 C42A_1 C43A_1 167.2(4) . . . . ?
C36_1 C35_1 C42A_1 C43A_1 -69.1(6) . . . . ?
O6_1 C35_1 C42A_1 C47A_1 -129.6(5) . . . . ?
O7_1 C35_1 C42A_1 C47A_1 -16.8(6) . . . . ?
C36_1 C35_1 C42A_1 C47A_1 106.8(6) . . . . ?
C47A_1 C42A_1 C43A_1 C44A_1 0.0 . . . . ?
C35_1 C42A_1 C43A_1 C44A_1 176.1(6) . . . . ?
C42A_1 C43A_1 C44A_1 C45A_1 0.0 . . . . ?
C43A_1 C44A_1 C45A_1 C46A_1 0.0 . . . . ?
C44A_1 C45A_1 C46A_1 C47A_1 0.0 . . . . ?
C45A_1 C46A_1 C47A_1 C42A_1 0.0 . . . . ?
C43A_1 C42A_1 C47A_1 C46A_1 0.0 . . . . ?
C35_1 C42A_1 C47A_1 C46A_1 -175.8(7) . . . . ?
C22_1 N1_1 C48_1 C49_1 -100.8(5) . . . . ?
C21_1 N1_1 C48_1 C49_1 73.4(5) . . . . ?
C22_1 N1_1 C48_1 C51_1 125.3(5) . . . . ?
C21_1 N1_1 C48_1 C51_1 -60.4(6) . . . . ?
N1_1 C48_1 C49_1 C50_1 46.7(7) . . . . ?
C51_1 C48_1 C49_1 C50_1 179.1(6) . . . . ?
N1_1 C48_1 C51_1 C52_1 -166.7(5) . . . . ?
C49_1 C48_1 C51_1 C52_1 61.8(8) . . . . ?
C24_1 N2_1 C53_1 C56_1 108.1(18) . . . . ?
C23_1 N2_1 C53_1 C56_1 -71.2(17) . . . . ?
C24_1 N2_1 C53_1 C54_1 -118.0(17) . . . . ?
C23_1 N2_1 C53_1 C54_1 62.8(19) . . . . ?
N2_1 C53_1 C54_1 C55_1 54(3) . . . . ?
C56_1 C53_1 C54_1 C55_1 -178.4(19) . . . . ?
N2_1 C53_1 C56_1 C57_1 -54(3) . . . . ?
C54_1 C53_1 C56_1 C57_1 178.0(18) . . . . ?
O6_1 C35_1 C42_1 C43_1 141.6(14) . . . . ?
O7_1 C35_1 C42_1 C43_1 -100.3(15) . . . . ?
C36_1 C35_1 C42_1 C43_1 19.7(17) . . . . ?
O6_1 C35_1 C42_1 C47_1 -41.7(14) . . . . ?
O7_1 C35_1 C42_1 C47_1 76.4(14) . . . . ?
C36_1 C35_1 C42_1 C47_1 -163.6(13) . . . . ?
C47_1 C42_1 C43_1 C44_1 0.0 . . . . ?
C35_1 C42_1 C43_1 C44_1 176.6(16) . . . . ?
C42_1 C43_1 C44_1 C45_1 0.0 . . . . ?
C43_1 C44_1 C45_1 C46_1 0.0 . . . . ?
C44_1 C45_1 C46_1 C47_1 0.0 . . . . ?
C45_1 C46_1 C47_1 C42_1 0.0 . . . . ?
C43_1 C42_1 C47_1 C46_1 0.0 . . . . ?
C35_1 C42_1 C47_1 C46_1 -176.7(15) . . . . ?
O6_1 C35_1 C42B_1 C43B_1 -172.1(5) . . . . ?
O7_1 C35_1 C42B_1 C43B_1 -52.6(7) . . . . ?
C36_1 C35_1 C42B_1 C43B_1 66.8(7) . . . . ?
O6_1 C35_1 C42B_1 C47B_1 3.3(7) . . . . ?
O7_1 C35_1 C42B_1 C47B_1 122.8(5) . . . . ?
C36_1 C35_1 C42B_1 C47B_1 -117.8(6) . . . . ?
C47B_1 C42B_1 C43B_1 C44B_1 0.0 . . . . ?
C35_1 C42B_1 C43B_1 C44B_1 175.4(7) . . . . ?
C42B_1 C43B_1 C44B_1 C45B_1 0.0 . . . . ?
C43B_1 C44B_1 C45B_1 C46B_1 0.0 . . . . ?
C44B_1 C45B_1 C46B_1 C47B_1 0.0 . . . . ?
C45B_1 C46B_1 C47B_1 C42B_1 0.0 . . . . ?
C43B_1 C42B_1 C47B_1 C46B_1 0.0 . . . . ?
C35_1 C42B_1 C47B_1 C46B_1 -175.3(8) . . . . ?
C24_1 N2_1 C53A_1 C56A_1 63.4(17) . . . . ?
C23_1 N2_1 C53A_1 C56A_1 -117.3(17) . . . . ?
C24_1 N2_1 C53A_1 C54A_1 -69.6(16) . . . . ?
C23_1 N2_1 C53A_1 C54A_1 109.7(15) . . . . ?
N2_1 C53A_1 C54A_1 C55A_1 -52(3) . . . . ?
C56A_1 C53A_1 C54A_1 C55A_1 172(2) . . . . ?
N2_1 C53A_1 C56A_1 C57A_1 39(2) . . . . ?
C54A_1 C53A_1 C56A_1 C57A_1 173.5(13) . . . . ?

_refine_diff_density_max         0.172
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.048

####################################################################### 
# 
# 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_HH27_a
_database_code_depnum_ccdc_archive 'CCDC 2284410'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C40.06 H39.16 Br0.48 N2 O6 Si, 0.968(C2 H5), 0.516(Br), H'
_chemical_formula_sum            'C42 H45 Br N2 O6 Si'
_chemical_formula_weight         781.82

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br 0.0581 1.9652 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0654 0.0543 '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/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   24.199(8)
_cell_length_b                   8.476(5)
_cell_length_c                   19.773(6)
_cell_angle_alpha                90
_cell_angle_beta                 112.407(8)
_cell_angle_gamma                90
_cell_volume                     3749(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    17371
_cell_measurement_theta_min      0.794
_cell_measurement_theta_max      27.848

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_F_000             1632.1
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    0.827
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61991
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            67790
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         0.794
_diffrn_reflns_theta_max         27.848
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.795
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.795
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.795
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             10691
_reflns_number_gt                6148
_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       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1796P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10691
_refine_ls_number_parameters     894
_refine_ls_number_restraints     901
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0767
_refine_ls_wR_factor_ref         0.2749
_refine_ls_wR_factor_gt          0.2481
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10124(7) 0.90215(15) 0.67715(7) 0.1015(4) Uani 0.484(2) 1 d . . P A 1
Si1 Si 0.38216(3) 0.20452(7) 0.82449(3) 0.0757(2) Uani 1 1 d . . . . .
O1 O 0.3633(6) 0.6591(18) 1.0551(6) 0.107(3) Uani 0.484(2) 1 d D . P A 1
O2 O 0.2184(9) 1.0294(16) 0.9601(6) 0.124(3) Uani 0.484(2) 1 d D . P A 1
O3 O 0.0227(3) 0.2498(9) 0.4615(5) 0.126(3) Uani 0.484(2) 1 d D . P A 1
O4 O 0.2087(5) 0.0672(13) 0.5023(7) 0.094(2) Uani 0.484(2) 1 d D . P A 1
O5 O 0.33880(9) 0.2476(2) 0.86923(9) 0.0818(4) Uani 1 1 d . . . . .
O6 O 0.34346(8) 0.27167(19) 0.74123(8) 0.0757(4) Uani 1 1 d . . . . .
N1 N 0.2944(5) 0.8502(14) 1.0058(6) 0.107(3) Uani 0.484(2) 1 d D . P A 1
N2 N 0.1146(4) 0.1485(12) 0.4818(5) 0.097(2) Uani 0.484(2) 1 d D . P A 1
C1 C 0.3099(6) 0.3988(16) 0.8651(6) 0.074(3) Uani 0.484(2) 1 d D . P A 1
C2 C 0.3308(6) 0.4851(14) 0.9310(7) 0.071(2) Uani 0.484(2) 1 d D . P A 1
H2 H 0.364003 0.448914 0.972094 0.085 Uiso 0.484(2) 1 calc R U P A 1
C3 C 0.3022(5) 0.6225(12) 0.9342(6) 0.077(2) Uani 0.484(2) 1 d D . P A 1
C4 C 0.2523(6) 0.6804(13) 0.8768(5) 0.077(3) Uani 0.484(2) 1 d D . P A 1
C5 C 0.2309(5) 0.5909(12) 0.8103(6) 0.072(2) Uani 0.484(2) 1 d D . P A 1
C6 C 0.2235(5) 0.8212(14) 0.8832(6) 0.091(3) Uani 0.484(2) 1 d D . P A 1
C7 C 0.1786(6) 0.8828(11) 0.8231(6) 0.089(2) Uani 0.484(2) 1 d D . P A 1
H7 H 0.162275 0.983624 0.825356 0.107 Uiso 0.484(2) 1 calc R U P A 1
C8 C 0.1573(4) 0.7948(9) 0.7586(5) 0.0810(19) Uani 0.484(2) 1 d D . P A 1
C9 C 0.1773(5) 0.6433(9) 0.7534(5) 0.0744(19) Uani 0.484(2) 1 d D . P A 1
C10 C 0.1503(4) 0.5317(10) 0.6943(6) 0.0770(19) Uani 0.484(2) 1 d D . P A 1
C11 C 0.1860(4) 0.4117(9) 0.6808(5) 0.0675(17) Uani 0.484(2) 1 d D . P A 1
C12 C 0.0896(4) 0.5350(9) 0.6494(5) 0.087(2) Uani 0.484(2) 1 d D . P A 1
H12 H 0.064198 0.607007 0.660469 0.104 Uiso 0.484(2) 1 calc R U P A 1
C13 C 0.0651(5) 0.4367(11) 0.5888(7) 0.097(3) Uani 0.484(2) 1 d D . P A 1
H13 H 0.023298 0.437943 0.561134 0.117 Uiso 0.484(2) 1 calc R U P A 1
C14 C 0.1009(4) 0.3393(11) 0.5695(5) 0.087(2) Uani 0.484(2) 1 d D . P A 1
C15 C 0.1615(4) 0.3235(11) 0.6159(6) 0.077(2) Uani 0.484(2) 1 d D . P A 1
C16 C 0.1990(5) 0.2280(13) 0.5936(6) 0.075(2) Uani 0.484(2) 1 d D . P A 1
C17 C 0.2584(6) 0.213(2) 0.6364(8) 0.076(3) Uani 0.484(2) 1 d D . P A 1
H17 H 0.283217 0.147147 0.620980 0.091 Uiso 0.484(2) 1 calc R U P A 1
C18 C 0.2826(6) 0.2950(14) 0.7038(7) 0.065(2) Uani 0.484(2) 1 d D . P A 1
C19 C 0.2469(5) 0.3851(12) 0.7304(5) 0.067(2) Uani 0.484(2) 1 d D . P A 1
C20 C 0.2641(6) 0.4562(13) 0.8023(5) 0.066(2) Uani 0.484(2) 1 d D . P A 1
C21 C 0.3234(7) 0.7088(15) 1.0039(7) 0.090(4) Uani 0.484(2) 1 d D . P A 1
C22 C 0.2431(7) 0.9123(16) 0.9518(6) 0.105(4) Uani 0.484(2) 1 d D . P A 1
C23 C 0.0763(4) 0.2428(10) 0.5002(5) 0.092(2) Uani 0.484(2) 1 d D . P A 1
C24 C 0.1755(4) 0.1422(10) 0.5224(5) 0.079(2) Uani 0.484(2) 1 d D . P A 1
C25 C 0.45359(13) 0.3187(3) 0.85696(14) 0.0862(7) Uani 1 1 d . . . . .
C26 C 0.49123(19) 0.2838(5) 0.8127(2) 0.1210(11) Uani 1 1 d . . . . .
H26A H 0.466341 0.291350 0.760453 0.182 Uiso 1 1 calc R U . . .
H26B H 0.507749 0.176991 0.823956 0.182 Uiso 1 1 calc R U . . .
H26C H 0.523970 0.360270 0.825103 0.182 Uiso 1 1 calc R U . . .
C27 C 0.4911(2) 0.2858(7) 0.93772(19) 0.1434(18) Uani 1 1 d . . . . .
H27A H 0.497421 0.171917 0.945225 0.215 Uiso 1 1 calc R U . . .
H27B H 0.470117 0.325602 0.967928 0.215 Uiso 1 1 calc R U . . .
H27C H 0.529868 0.338959 0.951673 0.215 Uiso 1 1 calc R U . . .
C28 C 0.43931(19) 0.4952(4) 0.8484(3) 0.1260(13) Uani 1 1 d . . . . .
H28A H 0.417782 0.520015 0.796496 0.189 Uiso 1 1 calc R U . . .
H28B H 0.476603 0.555746 0.867374 0.189 Uiso 1 1 calc R U . . .
H28C H 0.414396 0.522905 0.875752 0.189 Uiso 1 1 calc R U . . .
C29 C 0.38614(17) -0.0158(3) 0.82562(15) 0.0944(8) Uani 1 1 d . . . . .
C30 C 0.4157(3) -0.0741(4) 0.7741(3) 0.1280(14) Uani 1 1 d . . . . .
H30A H 0.409044 -0.187840 0.766128 0.192 Uiso 1 1 calc R U . . .
H30B H 0.458748 -0.052952 0.795986 0.192 Uiso 1 1 calc R U . . .
H30C H 0.398250 -0.018848 0.727126 0.192 Uiso 1 1 calc R U . . .
C31 C 0.4203(3) -0.0770(4) 0.9031(2) 0.156(2) Uani 1 1 d . . . . .
H31A H 0.418395 -0.192526 0.903172 0.234 Uiso 1 1 calc R U . . .
H31B H 0.402209 -0.034552 0.935987 0.234 Uiso 1 1 calc R U . . .
H31C H 0.462097 -0.043305 0.919822 0.234 Uiso 1 1 calc R U . . .
C32 C 0.3224(3) -0.0761(4) 0.7992(3) 0.1395(16) Uani 1 1 d . . . . .
H32A H 0.300281 -0.039205 0.749116 0.209 Uiso 1 1 calc R U . . .
H32B H 0.303151 -0.036266 0.831315 0.209 Uiso 1 1 calc R U . . .
H32C H 0.322611 -0.191665 0.800043 0.209 Uiso 1 1 calc R U . . .
C33 C 0.3144(6) 0.9489(14) 1.0737(7) 0.141(4) Uani 0.484(2) 1 d D U P A 1
H33 H 0.286997 1.041935 1.063441 0.170 Uiso 0.484(2) 1 calc R U P A 1
C34 C 0.3750(5) 1.0085(13) 1.1057(6) 0.119(3) Uani 0.484(2) 1 d D . P A 1
H34A H 0.385022 1.023626 1.158687 0.143 Uiso 0.484(2) 1 calc R U P A 1
H34B H 0.402020 0.925611 1.100616 0.143 Uiso 0.484(2) 1 calc R U P A 1
C35 C 0.3883(6) 1.1500(12) 1.0777(9) 0.147(5) Uani 0.484(2) 1 d D . P A 1
H35A H 0.430573 1.176461 1.104073 0.220 Uiso 0.484(2) 1 calc R U P A 1
H35B H 0.380394 1.136794 1.025545 0.220 Uiso 0.484(2) 1 calc R U P A 1
H35C H 0.363319 1.235255 1.083880 0.220 Uiso 0.484(2) 1 calc R U P A 1
C36 C 0.3086(6) 0.8614(17) 1.1358(8) 0.152(4) Uani 0.484(2) 1 d D . P A 1
H36A H 0.339259 0.777243 1.151512 0.183 Uiso 0.484(2) 1 calc R U P A 1
H36B H 0.316666 0.934687 1.177444 0.183 Uiso 0.484(2) 1 calc R U P A 1
C37 C 0.2488(6) 0.789(3) 1.1178(10) 0.148(5) Uani 0.484(2) 1 d D . P A 1
H37A H 0.247885 0.733374 1.160859 0.222 Uiso 0.484(2) 1 calc R U P A 1
H37B H 0.218182 0.871765 1.103392 0.222 Uiso 0.484(2) 1 calc R U P A 1
H37C H 0.240796 0.714180 1.077437 0.222 Uiso 0.484(2) 1 calc R U P A 1
C38 C 0.0873(5) 0.0537(14) 0.4121(6) 0.117(3) Uani 0.484(2) 1 d D . P A 1
H38 H 0.122736 -0.006580 0.411859 0.140 Uiso 0.079(3) 1 calc R U P B 11
H38B H 0.043416 0.075417 0.394263 0.140 Uiso 0.405(3) 1 calc R U P C 12
C39 C 0.044(2) -0.075(5) 0.406(3) 0.141(15) Uani 0.079(3) 1 d D . P A 11
H39A H 0.008454 -0.061255 0.360804 0.169 Uiso 0.079(3) 1 calc R U P B 11
H39B H 0.031964 -0.070617 0.448235 0.169 Uiso 0.079(3) 1 calc R U P B 11
C40 C 0.073(3) -0.234(5) 0.405(5) 0.140(12) Uani 0.079(3) 1 d D U P A 11
H40A H 0.043641 -0.317908 0.400559 0.210 Uiso 0.079(3) 1 calc R U P B 11
H40B H 0.084463 -0.238916 0.362413 0.210 Uiso 0.079(3) 1 calc R U P B 11
H40C H 0.107937 -0.248264 0.449712 0.210 Uiso 0.079(3) 1 calc R U P B 11
C41 C 0.074(2) 0.159(7) 0.3459(18) 0.125(5) Uani 0.079(3) 1 d D U P A 11
H41A H 0.046477 0.101073 0.302790 0.150 Uiso 0.079(3) 1 calc R U P B 11
H41B H 0.051843 0.252283 0.352681 0.150 Uiso 0.079(3) 1 calc R U P B 11
C42 C 0.125(4) 0.218(7) 0.328(5) 0.14(2) Uani 0.079(3) 1 d D . P A 11
H42A H 0.109164 0.284221 0.283974 0.210 Uiso 0.079(3) 1 calc R U P B 11
H42B H 0.151716 0.280063 0.368859 0.210 Uiso 0.079(3) 1 calc R U P B 11
H42C H 0.146323 0.128078 0.318712 0.210 Uiso 0.079(3) 1 calc R U P B 11
Br1A Br 0.01467(8) 0.5410(3) 0.65290(11) 0.1128(8) Uani 0.1924(12) 1 d . . P A
3
O1A O 0.3523(6) 0.6387(19) 1.0627(5) 0.111(4) Uani 0.516(2) 1 d D . P A 2
O2A O 0.2133(10) 1.008(2) 0.9400(7) 0.171(5) Uani 0.516(2) 1 d D . P A 2
O3A O 0.0292(3) 0.1568(12) 0.4603(4) 0.139(3) Uani 0.516(2) 1 d D . P A 2
O4A O 0.2198(4) 0.0206(10) 0.5018(6) 0.0890(18) Uani 0.516(2) 1 d D . P A 2
N1A N 0.2813(5) 0.8247(13) 1.0087(5) 0.108(3) Uani 0.516(2) 1 d D . P A 2
N2A N 0.1247(3) 0.0886(10) 0.4788(4) 0.097(2) Uani 0.516(2) 1 d D . P A 2
C1A C 0.3076(6) 0.3717(16) 0.8662(6) 0.082(3) Uani 0.516(2) 1 d D . P A 2
C2A C 0.3197(6) 0.4563(14) 0.9320(7) 0.078(3) Uani 0.516(2) 1 d D . P A 2
H2A H 0.349165 0.415052 0.975475 0.094 Uiso 0.516(2) 1 calc R U P A 2
C3A C 0.2921(5) 0.5920(13) 0.9372(5) 0.081(2) Uani 0.516(2) 1 d D . P A 2
C4A C 0.2449(6) 0.6392(13) 0.8724(7) 0.085(3) Uani 0.516(2) 1 d D . P A 2
C5A C 0.2257(6) 0.5453(13) 0.8063(6) 0.089(3) Uani 0.516(2) 1 d D . P A 2
C6A C 0.2156(7) 0.7809(15) 0.8756(6) 0.113(4) Uani 0.516(2) 1 d D . P A 2
C7A C 0.1673(7) 0.8271(14) 0.8143(7) 0.124(5) Uani 0.516(2) 1 d D . P A 2
H7A H 0.148749 0.925992 0.814004 0.149 Uiso 0.516(2) 1 calc R U P A 2
C8A C 0.1447(6) 0.7267(14) 0.7509(6) 0.116(3) Uani 0.516(2) 1 d D . P A 2
H8A H 0.110502 0.759694 0.710287 0.140 Uiso 0.1924(12) 1 calc R U P A 3
C9A C 0.1708(5) 0.5856(12) 0.7469(6) 0.094(3) Uani 0.516(2) 1 d D . P A 2
C10A C 0.1450(4) 0.4687(13) 0.6879(5) 0.099(3) Uani 0.516(2) 1 d D . P A 2
C11A C 0.1841(4) 0.3560(10) 0.6757(5) 0.082(2) Uani 0.516(2) 1 d D . P A 2
C12A C 0.0844(4) 0.4589(16) 0.6418(6) 0.113(3) Uani 0.516(2) 1 d D . P A 2
H12B H 0.055938 0.520815 0.652455 0.136 Uiso 0.324(2) 1 calc R U P D 4
C13A C 0.0651(4) 0.3609(16) 0.5813(5) 0.115(3) Uani 0.516(2) 1 d D . P A 2
H13A H 0.023658 0.355920 0.551714 0.138 Uiso 0.516(2) 1 calc R U P A 2
C14A C 0.1033(4) 0.2732(13) 0.5633(5) 0.100(2) Uani 0.516(2) 1 d D . P A 2
C15A C 0.1649(4) 0.2701(13) 0.6098(5) 0.083(2) Uani 0.516(2) 1 d D . P A 2
C16A C 0.2055(4) 0.1802(12) 0.5914(5) 0.079(2) Uani 0.516(2) 1 d D . P A 2
C17A C 0.2647(5) 0.179(2) 0.6375(8) 0.081(3) Uani 0.516(2) 1 d D . P A 2
H17A H 0.293265 0.126999 0.623069 0.098 Uiso 0.516(2) 1 calc R U P A 2
C18A C 0.2833(6) 0.2550(13) 0.7065(7) 0.071(3) Uani 0.516(2) 1 d D . P A 2
C19A C 0.2444(5) 0.3401(11) 0.7293(5) 0.076(2) Uani 0.516(2) 1 d D . P A 2
C20A C 0.2602(6) 0.4139(13) 0.8003(6) 0.079(3) Uani 0.516(2) 1 d D . P A 2
C21A C 0.3119(7) 0.6812(15) 1.0072(6) 0.094(4) Uani 0.516(2) 1 d D . P A 2
C22A C 0.2363(7) 0.8787(17) 0.9434(7) 0.121(4) Uani 0.516(2) 1 d D . P A 2
C23A C 0.0833(4) 0.1670(13) 0.4968(4) 0.107(2) Uani 0.516(2) 1 d D . P A 2
C24A C 0.1856(4) 0.0890(12) 0.5213(5) 0.083(2) Uani 0.516(2) 1 d D . P A 2
C33A C 0.3017(6) 0.9099(12) 1.0830(5) 0.108(2) Uani 0.516(2) 1 d D U P A 2
H33A H 0.274410 1.003065 1.073686 0.129 Uiso 0.516(2) 1 calc R U P A 2
C34A C 0.3602(8) 0.978(2) 1.1001(10) 0.183(7) Uani 0.516(2) 1 d D . P A 2
H34C H 0.388706 0.890831 1.105624 0.220 Uiso 0.516(2) 1 calc R U P A 2
H34D H 0.372146 1.030609 1.148359 0.220 Uiso 0.516(2) 1 calc R U P A 2
C35A C 0.3679(7) 1.091(2) 1.0493(7) 0.192(8) Uani 0.516(2) 1 d D . P A 2
H35D H 0.409482 1.127663 1.067780 0.288 Uiso 0.516(2) 1 calc R U P A 2
H35E H 0.358001 1.041369 1.001463 0.288 Uiso 0.516(2) 1 calc R U P A 2
H35F H 0.341360 1.181824 1.044405 0.288 Uiso 0.516(2) 1 calc R U P A 2
C36A C 0.2879(8) 0.8153(14) 1.1379(6) 0.139(5) Uani 0.516(2) 1 d D . P A 2
H36C H 0.297706 0.877965 1.183221 0.167 Uiso 0.516(2) 1 calc R U P A 2
H36D H 0.313273 0.719620 1.150039 0.167 Uiso 0.516(2) 1 calc R U P A 2
C37A C 0.2240(8) 0.768(2) 1.1109(10) 0.173(7) Uani 0.516(2) 1 d D . P A 2
H37D H 0.216907 0.705651 1.148666 0.259 Uiso 0.516(2) 1 calc R U P A 2
H37E H 0.198742 0.862013 1.099751 0.259 Uiso 0.516(2) 1 calc R U P A 2
H37F H 0.214306 0.703701 1.066575 0.259 Uiso 0.516(2) 1 calc R U P A 2
C38A C 0.1034(4) -0.0097(12) 0.4100(4) 0.104(2) Uani 0.516(2) 1 d D . P A 2
H38A H 0.140041 -0.056506 0.406159 0.125 Uiso 0.516(2) 1 calc R U P A 2
C39A C 0.0658(5) -0.1460(15) 0.4154(7) 0.145(5) Uani 0.516(2) 1 d D . P A 2
H39C H 0.051783 -0.205501 0.368808 0.174 Uiso 0.516(2) 1 calc R U P A 2
H39D H 0.030207 -0.105240 0.422850 0.174 Uiso 0.516(2) 1 calc R U P A 2
C40A C 0.0997(4) -0.2561(14) 0.4774(5) 0.158(4) Uani 0.516(2) 1 d D . P A 2
H40D H 0.073510 -0.343087 0.478954 0.237 Uiso 0.516(2) 1 calc R U P A 2
H40E H 0.134525 -0.298400 0.469765 0.237 Uiso 0.516(2) 1 calc R U P A 2
H40F H 0.112953 -0.198157 0.523797 0.237 Uiso 0.516(2) 1 calc R U P A 2
C41A C 0.0746(5) 0.0911(11) 0.3422(4) 0.113(2) Uani 0.516(2) 1 d D U P A 2
H41C H 0.067308 0.024095 0.298637 0.136 Uiso 0.516(2) 1 calc R U P A 2
H41D H 0.035195 0.127157 0.340608 0.136 Uiso 0.516(2) 1 calc R U P A 2
C42A C 0.1096(5) 0.2328(13) 0.3367(6) 0.105(3) Uani 0.516(2) 1 d D . P A 2
H42D H 0.087356 0.289814 0.291304 0.157 Uiso 0.516(2) 1 calc R U P A 2
H42E H 0.116088 0.302358 0.378632 0.157 Uiso 0.516(2) 1 calc R U P A 2
H42F H 0.148288 0.199020 0.336548 0.157 Uiso 0.516(2) 1 calc R U P A 2
Br1B Br 0.08608(14) 0.8411(5) 0.67705(16) 0.1652(14) Uani 0.324(2) 1 d . . P A
4
C39B C 0.0936(7) -0.1257(16) 0.4302(9) 0.138(4) Uani 0.405(3) 1 d D . P A 12
H39E H 0.135259 -0.158127 0.439796 0.166 Uiso 0.405(3) 1 calc R U P C 12
H39F H 0.086506 -0.143174 0.475737 0.166 Uiso 0.405(3) 1 calc R U P C 12
C40B C 0.0515(7) -0.231(2) 0.3706(8) 0.151(5) Uani 0.405(3) 1 d D U P A 12
H40G H 0.058259 -0.341203 0.386173 0.227 Uiso 0.405(3) 1 calc R U P C 12
H40H H 0.010027 -0.201855 0.361568 0.227 Uiso 0.405(3) 1 calc R U P C 12
H40I H 0.058865 -0.216834 0.325565 0.227 Uiso 0.405(3) 1 calc R U P C 12
C41B C 0.1057(6) 0.1171(17) 0.3570(6) 0.124(3) Uani 0.405(3) 1 d D U P A 12
H41E H 0.092150 0.044834 0.314495 0.148 Uiso 0.405(3) 1 calc R U P C 12
H41F H 0.149937 0.119258 0.376475 0.148 Uiso 0.405(3) 1 calc R U P C 12
C42B C 0.0831(7) 0.2795(18) 0.3309(11) 0.139(5) Uani 0.405(3) 1 d D . P A 12
H42G H 0.097918 0.312729 0.293465 0.208 Uiso 0.405(3) 1 calc R U P C 12
H42H H 0.039252 0.278618 0.310038 0.208 Uiso 0.405(3) 1 calc R U P C 12
H42I H 0.097177 0.353221 0.372167 0.208 Uiso 0.405(3) 1 calc R U P C 12


_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
Br1 C8 1.896(7) . ?
Si1 O5 1.651(2) . ?
Si1 O6 1.6542(17) . ?
Si1 C25 1.868(3) . ?
Si1 C29 1.870(3) . ?
O1 C21 1.179(10) . ?
O2 C22 1.202(10) . ?
O3 C23 1.230(9) . ?
O4 C24 1.205(9) . ?
O5 C1A 1.282(14) . ?
O5 C1 1.447(12) . ?
O6 C18A 1.359(13) . ?
O6 C18 1.387(13) . ?
N1 C22 1.394(10) . ?
N1 C21 1.397(10) . ?
N1 C33 1.497(12) . ?
N2 C23 1.373(9) . ?
N2 C24 1.385(10) . ?
N2 C38 1.513(10) . ?
C1 C20 1.398(10) . ?
C1 C2 1.409(10) . ?
C2 C3 1.370(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(10) . ?
C3 C21 1.469(10) . ?
C4 C6 1.413(9) . ?
C4 C5 1.432(9) . ?
C5 C9 1.426(9) . ?
C5 C20 1.439(9) . ?
C6 C7 1.371(10) . ?
C6 C22 1.473(11) . ?
C7 C8 1.396(10) . ?
C7 H7 0.9500 . ?
C8 C9 1.389(9) . ?
C9 C10 1.451(9) . ?
C10 C12 1.396(10) . ?
C10 C11 1.425(9) . ?
C11 C15 1.406(9) . ?
C11 C19 1.443(9) . ?
C12 C13 1.392(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.352(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.409(10) . ?
C14 C23 1.510(9) . ?
C15 C16 1.405(9) . ?
C16 C17 1.367(11) . ?
C16 C24 1.493(9) . ?
C17 C18 1.418(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.398(10) . ?
C19 C20 1.452(9) . ?
C25 C26 1.513(5) . ?
C25 C28 1.530(5) . ?
C25 C27 1.532(4) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C32 1.516(6) . ?
C29 C31 1.528(4) . ?
C29 C30 1.534(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.449(13) . ?
C33 C36 1.487(15) . ?
C33 H33 1.0000 . ?
C34 C35 1.409(13) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.485(17) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41B 1.429(19) . ?
C38 C39 1.48(2) . ?
C38 C41 1.51(2) . ?
C38 C39B 1.556(19) . ?
C38 H38 1.0000 . ?
C38 H38B 1.0000 . ?
C39 C40 1.52(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.488(19) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
Br1A C12A 1.912(9) . ?
O1A C21A 1.213(10) . ?
O2A C22A 1.221(11) . ?
O3A C23A 1.233(9) . ?
O4A C24A 1.189(10) . ?
N1A C22A 1.411(11) . ?
N1A C21A 1.431(10) . ?
N1A C33A 1.540(9) . ?
N2A C23A 1.358(11) . ?
N2A C24A 1.391(9) . ?
N2A C38A 1.509(10) . ?
C1A C2A 1.414(10) . ?
C1A C20A 1.416(10) . ?
C2A C3A 1.354(10) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.410(10) . ?
C3A C21A 1.488(10) . ?
C4A C6A 1.408(10) . ?
C4A C5A 1.447(10) . ?
C5A C20A 1.424(10) . ?
C5A C9A 1.439(10) . ?
C6A C7A 1.382(11) . ?
C6A C22A 1.491(12) . ?
C7A C8A 1.439(12) . ?
C7A H7A 0.9500 . ?
C8A C9A 1.368(11) . ?
C8A Br1B 1.873(11) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.476(11) . ?
C10A C12A 1.404(10) . ?
C10A C11A 1.427(10) . ?
C11A C15A 1.408(10) . ?
C11A C19A 1.446(9) . ?
C12A C13A 1.384(12) . ?
C12A H12B 0.9500 . ?
C13A C14A 1.336(12) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.422(9) . ?
C14A C23A 1.512(12) . ?
C15A C16A 1.397(10) . ?
C16A C17A 1.374(10) . ?
C16A C24A 1.496(10) . ?
C17A C18A 1.419(10) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.390(10) . ?
C19A C20A 1.450(10) . ?
C33A C34A 1.446(14) . ?
C33A C36A 1.485(10) . ?
C33A H33A 1.0000 . ?
C34A C35A 1.451(15) . ?
C34A H34C 0.9900 . ?
C34A H34D 0.9900 . ?
C35A H35D 0.9800 . ?
C35A H35E 0.9800 . ?
C35A H35F 0.9800 . ?
C36A C37A 1.486(18) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C37A H37D 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A C39A 1.499(11) . ?
C38A C41A 1.516(12) . ?
C38A H38A 1.0000 . ?
C39A C40A 1.510(13) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A H40D 0.9800 . ?
C40A H40E 0.9800 . ?
C40A H40F 0.9800 . ?
C41A C42A 1.498(11) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C39B C40B 1.519(13) . ?
C39B H39E 0.9900 . ?
C39B H39F 0.9900 . ?
C40B H40G 0.9800 . ?
C40B H40H 0.9800 . ?
C40B H40I 0.9800 . ?
C41B C42B 1.498(14) . ?
C41B H41E 0.9900 . ?
C41B H41F 0.9900 . ?
C42B H42G 0.9800 . ?
C42B H42H 0.9800 . ?
C42B H42I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Si1 O6 102.87(9) . . ?
O5 Si1 C25 113.26(12) . . ?
O6 Si1 C25 105.21(11) . . ?
O5 Si1 C29 104.79(12) . . ?
O6 Si1 C29 111.26(11) . . ?
C25 Si1 C29 118.47(15) . . ?
C1A O5 Si1 129.8(6) . . ?
C1 O5 Si1 123.9(6) . . ?
C18A O6 Si1 123.9(5) . . ?
C18 O6 Si1 131.6(5) . . ?
C22 N1 C21 127.9(10) . . ?
C22 N1 C33 111.4(9) . . ?
C21 N1 C33 120.6(9) . . ?
C23 N2 C24 123.1(7) . . ?
C23 N2 C38 116.5(7) . . ?
C24 N2 C38 120.4(8) . . ?
C20 C1 C2 121.6(10) . . ?
C20 C1 O5 124.1(9) . . ?
C2 C1 O5 114.3(9) . . ?
C3 C2 C1 118.3(10) . . ?
C3 C2 H2 120.8 . . ?
C1 C2 H2 120.8 . . ?
C2 C3 C4 123.9(9) . . ?
C2 C3 C21 117.7(9) . . ?
C4 C3 C21 118.3(8) . . ?
C3 C4 C6 121.9(8) . . ?
C3 C4 C5 117.3(8) . . ?
C6 C4 C5 120.8(8) . . ?
C9 C5 C4 117.4(7) . . ?
C9 C5 C20 122.6(8) . . ?
C4 C5 C20 120.0(8) . . ?
C7 C6 C4 119.9(9) . . ?
C7 C6 C22 118.0(8) . . ?
C4 C6 C22 121.9(8) . . ?
C6 C7 C8 119.0(8) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C9 C8 C7 122.9(7) . . ?
C9 C8 Br1 122.5(6) . . ?
C7 C8 Br1 114.5(6) . . ?
C8 C9 C5 117.9(7) . . ?
C8 C9 C10 126.8(7) . . ?
C5 C9 C10 115.3(7) . . ?
C12 C10 C11 117.4(7) . . ?
C12 C10 C9 122.7(7) . . ?
C11 C10 C9 119.8(7) . . ?
C15 C11 C10 118.4(7) . . ?
C15 C11 C19 120.2(7) . . ?
C10 C11 C19 121.3(7) . . ?
C13 C12 C10 122.3(8) . . ?
C13 C12 H12 118.8 . . ?
C10 C12 H12 118.8 . . ?
C14 C13 C12 120.0(8) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C13 C14 C15 119.6(7) . . ?
C13 C14 C23 120.9(8) . . ?
C15 C14 C23 119.4(7) . . ?
C16 C15 C11 119.6(7) . . ?
C16 C15 C14 119.2(8) . . ?
C11 C15 C14 121.0(7) . . ?
C17 C16 C15 120.9(8) . . ?
C17 C16 C24 118.0(9) . . ?
C15 C16 C24 121.1(8) . . ?
C16 C17 C18 119.7(10) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
O6 C18 C19 124.0(9) . . ?
O6 C18 C17 114.0(8) . . ?
C19 C18 C17 121.9(10) . . ?
C18 C19 C11 116.6(8) . . ?
C18 C19 C20 127.4(9) . . ?
C11 C19 C20 116.0(8) . . ?
C1 C20 C5 117.7(8) . . ?
C1 C20 C19 124.0(8) . . ?
C5 C20 C19 118.3(8) . . ?
O1 C21 N1 122.6(11) . . ?
O1 C21 C3 120.5(10) . . ?
N1 C21 C3 116.9(9) . . ?
O2 C22 N1 123.5(11) . . ?
O2 C22 C6 123.8(9) . . ?
N1 C22 C6 112.8(9) . . ?
O3 C23 N2 121.4(7) . . ?
O3 C23 C14 119.7(7) . . ?
N2 C23 C14 118.9(7) . . ?
O4 C24 N2 121.8(9) . . ?
O4 C24 C16 120.4(10) . . ?
N2 C24 C16 117.8(8) . . ?
C26 C25 C28 106.7(3) . . ?
C26 C25 C27 108.6(3) . . ?
C28 C25 C27 108.2(3) . . ?
C26 C25 Si1 112.4(2) . . ?
C28 C25 Si1 109.2(2) . . ?
C27 C25 Si1 111.5(2) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C32 C29 C31 108.7(4) . . ?
C32 C29 C30 109.5(3) . . ?
C31 C29 C30 110.3(4) . . ?
C32 C29 Si1 106.9(2) . . ?
C31 C29 Si1 110.9(2) . . ?
C30 C29 Si1 110.4(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 102.2(10) . . ?
C34 C33 N1 120.9(11) . . ?
C36 C33 N1 111.2(10) . . ?
C34 C33 H33 107.2 . . ?
C36 C33 H33 107.2 . . ?
N1 C33 H33 107.2 . . ?
C35 C34 C33 118.0(10) . . ?
C35 C34 H34A 107.8 . . ?
C33 C34 H34A 107.8 . . ?
C35 C34 H34B 107.8 . . ?
C33 C34 H34B 107.8 . . ?
H34A C34 H34B 107.1 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 C33 113.5(10) . . ?
C37 C36 H36A 108.9 . . ?
C33 C36 H36A 108.9 . . ?
C37 C36 H36B 108.9 . . ?
C33 C36 H36B 108.9 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41B C38 N2 109.9(11) . . ?
C39 C38 N2 121.0(19) . . ?
C39 C38 C41 117(2) . . ?
N2 C38 C41 110(2) . . ?
C41B C38 C39B 120.7(10) . . ?
N2 C38 C39B 109.8(10) . . ?
C39 C38 H38 101.5 . . ?
N2 C38 H38 101.5 . . ?
C41 C38 H38 101.5 . . ?
C41B C38 H38B 105.0 . . ?
N2 C38 H38B 105.0 . . ?
C39B C38 H38B 105.0 . . ?
C38 C39 C40 111(3) . . ?
C38 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
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 119(3) . . ?
C42 C41 H41A 107.6 . . ?
C38 C41 H41A 107.6 . . ?
C42 C41 H41B 107.6 . . ?
C38 C41 H41B 107.6 . . ?
H41A C41 H41B 107.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C22A N1A C21A 118.9(8) . . ?
C22A N1A C33A 125.1(9) . . ?
C21A N1A C33A 116.0(8) . . ?
C23A N2A C24A 123.9(8) . . ?
C23A N2A C38A 118.3(7) . . ?
C24A N2A C38A 117.8(8) . . ?
O5 C1A C2A 117.5(9) . . ?
O5 C1A C20A 120.4(9) . . ?
C2A C1A C20A 122.0(11) . . ?
C3A C2A C1A 124.4(11) . . ?
C3A C2A H2A 117.8 . . ?
C1A C2A H2A 117.8 . . ?
C2A C3A C4A 115.1(9) . . ?
C2A C3A C21A 120.6(9) . . ?
C4A C3A C21A 124.3(9) . . ?
C6A C4A C3A 116.6(9) . . ?
C6A C4A C5A 121.1(8) . . ?
C3A C4A C5A 122.3(8) . . ?
C20A C5A C9A 120.4(9) . . ?
C20A C5A C4A 120.5(8) . . ?
C9A C5A C4A 119.0(9) . . ?
C7A C6A C4A 118.3(9) . . ?
C7A C6A C22A 120.8(10) . . ?
C4A C6A C22A 120.9(9) . . ?
C6A C7A C8A 120.6(9) . . ?
C6A C7A H7A 119.7 . . ?
C8A C7A H7A 119.7 . . ?
C9A C8A C7A 122.5(9) . . ?
C9A C8A Br1B 129.6(9) . . ?
C7A C8A Br1B 107.2(8) . . ?
C9A C8A H8A 118.8 . . ?
C7A C8A H8A 118.8 . . ?
C8A C9A C5A 117.6(9) . . ?
C8A C9A C10A 124.6(9) . . ?
C5A C9A C10A 117.8(8) . . ?
C12A C10A C11A 116.5(9) . . ?
C12A C10A C9A 125.1(9) . . ?
C11A C10A C9A 118.4(7) . . ?
C15A C11A C10A 119.7(7) . . ?
C15A C11A C19A 120.9(8) . . ?
C10A C11A C19A 119.2(7) . . ?
C13A C12A C10A 121.4(9) . . ?
C13A C12A Br1A 107.3(7) . . ?
C10A C12A Br1A 130.8(8) . . ?
C13A C12A H12B 119.3 . . ?
C10A C12A H12B 119.3 . . ?
C14A C13A C12A 121.7(8) . . ?
C14A C13A H13A 119.1 . . ?
C12A C13A H13A 119.1 . . ?
C13A C14A C15A 119.9(8) . . ?
C13A C14A C23A 122.5(8) . . ?
C15A C14A C23A 117.5(8) . . ?
C16A C15A C11A 120.4(7) . . ?
C16A C15A C14A 120.6(8) . . ?
C11A C15A C14A 119.0(8) . . ?
C17A C16A C15A 119.4(8) . . ?
C17A C16A C24A 119.7(8) . . ?
C15A C16A C24A 120.8(7) . . ?
C16A C17A C18A 120.2(11) . . ?
C16A C17A H17A 119.9 . . ?
C18A C17A H17A 119.9 . . ?
O6 C18A C19A 120.7(9) . . ?
O6 C18A C17A 114.8(9) . . ?
C19A C18A C17A 122.8(10) . . ?
C18A C19A C11A 115.6(8) . . ?
C18A C19A C20A 125.2(9) . . ?
C11A C19A C20A 119.3(9) . . ?
C1A C20A C5A 114.6(9) . . ?
C1A C20A C19A 127.3(9) . . ?
C5A C20A C19A 118.1(8) . . ?
O1A C21A N1A 118.6(10) . . ?
O1A C21A C3A 123.6(10) . . ?
N1A C21A C3A 117.7(9) . . ?
O2A C22A N1A 121.3(11) . . ?
O2A C22A C6A 117.4(10) . . ?
N1A C22A C6A 121.3(9) . . ?
O3A C23A N2A 122.5(9) . . ?
O3A C23A C14A 117.9(10) . . ?
N2A C23A C14A 119.6(7) . . ?
O4A C24A N2A 120.7(9) . . ?
O4A C24A C16A 122.3(8) . . ?
N2A C24A C16A 117.0(8) . . ?
C34A C33A C36A 121.2(11) . . ?
C34A C33A N1A 109.9(10) . . ?
C36A C33A N1A 111.3(8) . . ?
C34A C33A H33A 104.2 . . ?
C36A C33A H33A 104.2 . . ?
N1A C33A H33A 104.2 . . ?
C33A C34A C35A 118.4(14) . . ?
C33A C34A H34C 107.7 . . ?
C35A C34A H34C 107.7 . . ?
C33A C34A H34D 107.7 . . ?
C35A C34A H34D 107.7 . . ?
H34C C34A H34D 107.1 . . ?
C34A C35A H35D 109.5 . . ?
C34A C35A H35E 109.5 . . ?
H35D C35A H35E 109.5 . . ?
C34A C35A H35F 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
C33A C36A C37A 112.2(10) . . ?
C33A C36A H36C 109.2 . . ?
C37A C36A H36C 109.2 . . ?
C33A C36A H36D 109.2 . . ?
C37A C36A H36D 109.2 . . ?
H36C C36A H36D 107.9 . . ?
C36A C37A H37D 109.5 . . ?
C36A C37A H37E 109.5 . . ?
H37D C37A H37E 109.5 . . ?
C36A C37A H37F 109.5 . . ?
H37D C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C39A C38A N2A 111.6(8) . . ?
C39A C38A C41A 114.2(7) . . ?
N2A C38A C41A 111.7(8) . . ?
C39A C38A H38A 106.2 . . ?
N2A C38A H38A 106.2 . . ?
C41A C38A H38A 106.2 . . ?
C38A C39A C40A 112.2(9) . . ?
C38A C39A H39C 109.2 . . ?
C40A C39A H39C 109.2 . . ?
C38A C39A H39D 109.2 . . ?
C40A C39A H39D 109.2 . . ?
H39C C39A H39D 107.9 . . ?
C39A C40A H40D 109.5 . . ?
C39A C40A H40E 109.5 . . ?
H40D C40A H40E 109.5 . . ?
C39A C40A H40F 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C42A C41A C38A 115.7(7) . . ?
C42A C41A H41C 108.4 . . ?
C38A C41A H41C 108.4 . . ?
C42A C41A H41D 108.4 . . ?
C38A C41A H41D 108.4 . . ?
H41C C41A H41D 107.4 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C40B C39B C38 114.6(14) . . ?
C40B C39B H39E 108.6 . . ?
C38 C39B H39E 108.6 . . ?
C40B C39B H39F 108.6 . . ?
C38 C39B H39F 108.6 . . ?
H39E C39B H39F 107.6 . . ?
C39B C40B H40G 109.5 . . ?
C39B C40B H40H 109.5 . . ?
H40G C40B H40H 109.5 . . ?
C39B C40B H40I 109.5 . . ?
H40G C40B H40I 109.5 . . ?
H40H C40B H40I 109.5 . . ?
C38 C41B C42B 115.4(12) . . ?
C38 C41B H41E 108.4 . . ?
C42B C41B H41E 108.4 . . ?
C38 C41B H41F 108.4 . . ?
C42B C41B H41F 108.4 . . ?
H41E C41B H41F 107.5 . . ?
C41B C42B H42G 109.5 . . ?
C41B C42B H42H 109.5 . . ?
H42G C42B H42H 109.5 . . ?
C41B C42B H42I 109.5 . . ?
H42G C42B H42I 109.5 . . ?
H42H C42B H42I 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
O6 Si1 O5 C1A -40.4(7) . . . . ?
C25 Si1 O5 C1A 72.6(7) . . . . ?
C29 Si1 O5 C1A -156.8(7) . . . . ?
O6 Si1 O5 C1 -45.9(6) . . . . ?
C25 Si1 O5 C1 67.2(6) . . . . ?
C29 Si1 O5 C1 -162.3(6) . . . . ?
O5 Si1 O6 C18A -41.3(5) . . . . ?
C25 Si1 O6 C18A -160.1(5) . . . . ?
C29 Si1 O6 C18A 70.4(6) . . . . ?
O5 Si1 O6 C18 -26.0(6) . . . . ?
C25 Si1 O6 C18 -144.8(6) . . . . ?
C29 Si1 O6 C18 85.7(6) . . . . ?
Si1 O5 C1 C20 67.7(13) . . . . ?
Si1 O5 C1 C2 -113.6(9) . . . . ?
C20 C1 C2 C3 4.9(17) . . . . ?
O5 C1 C2 C3 -173.8(11) . . . . ?
C1 C2 C3 C4 1.9(17) . . . . ?
C1 C2 C3 C21 178.3(13) . . . . ?
C2 C3 C4 C6 178.7(13) . . . . ?
C21 C3 C4 C6 2.2(18) . . . . ?
C2 C3 C4 C5 -1.2(19) . . . . ?
C21 C3 C4 C5 -177.6(14) . . . . ?
C3 C4 C5 C9 175.4(12) . . . . ?
C6 C4 C5 C9 -4(2) . . . . ?
C3 C4 C5 C20 -6(2) . . . . ?
C6 C4 C5 C20 174.1(13) . . . . ?
C3 C4 C6 C7 173.0(14) . . . . ?
C5 C4 C6 C7 -7(2) . . . . ?
C3 C4 C6 C22 -2.1(19) . . . . ?
C5 C4 C6 C22 177.7(14) . . . . ?
C4 C6 C7 C8 7.7(18) . . . . ?
C22 C6 C7 C8 -176.9(13) . . . . ?
C6 C7 C8 C9 3.6(18) . . . . ?
C6 C7 C8 Br1 -173.9(10) . . . . ?
C7 C8 C9 C5 -15.3(17) . . . . ?
Br1 C8 C9 C5 162.1(9) . . . . ?
C7 C8 C9 C10 167.0(12) . . . . ?
Br1 C8 C9 C10 -15.7(16) . . . . ?
C4 C5 C9 C8 15.1(18) . . . . ?
C20 C5 C9 C8 -163.4(12) . . . . ?
C4 C5 C9 C10 -166.9(12) . . . . ?
C20 C5 C9 C10 14.6(19) . . . . ?
C8 C9 C10 C12 -25.8(17) . . . . ?
C5 C9 C10 C12 156.4(11) . . . . ?
C8 C9 C10 C11 154.7(10) . . . . ?
C5 C9 C10 C11 -23.0(15) . . . . ?
C12 C10 C11 C15 11.6(14) . . . . ?
C9 C10 C11 C15 -168.9(10) . . . . ?
C12 C10 C11 C19 -171.3(10) . . . . ?
C9 C10 C11 C19 8.2(14) . . . . ?
C11 C10 C12 C13 -6.3(15) . . . . ?
C9 C10 C12 C13 174.2(10) . . . . ?
C10 C12 C13 C14 -3.6(17) . . . . ?
C12 C13 C14 C15 7.9(17) . . . . ?
C12 C13 C14 C23 -174.3(10) . . . . ?
C10 C11 C15 C16 167.0(11) . . . . ?
C19 C11 C15 C16 -10.2(17) . . . . ?
C10 C11 C15 C14 -7.6(16) . . . . ?
C19 C11 C15 C14 175.2(11) . . . . ?
C13 C14 C15 C16 -176.9(12) . . . . ?
C23 C14 C15 C16 5.2(18) . . . . ?
C13 C14 C15 C11 -2.3(18) . . . . ?
C23 C14 C15 C11 179.9(10) . . . . ?
C11 C15 C16 C17 4(2) . . . . ?
C14 C15 C16 C17 178.5(16) . . . . ?
C11 C15 C16 C24 -175.4(11) . . . . ?
C14 C15 C16 C24 -0.7(19) . . . . ?
C15 C16 C17 C18 -1(3) . . . . ?
C24 C16 C17 C18 178.7(14) . . . . ?
Si1 O6 C18 C19 54.4(14) . . . . ?
Si1 O6 C18 C17 -122.9(12) . . . . ?
C16 C17 C18 O6 -178.9(15) . . . . ?
C16 C17 C18 C19 4(3) . . . . ?
O6 C18 C19 C11 173.2(10) . . . . ?
C17 C18 C19 C11 -9.8(19) . . . . ?
O6 C18 C19 C20 -6.5(19) . . . . ?
C17 C18 C19 C20 170.6(15) . . . . ?
C15 C11 C19 C18 13.0(15) . . . . ?
C10 C11 C19 C18 -164.1(10) . . . . ?
C15 C11 C19 C20 -167.4(11) . . . . ?
C10 C11 C19 C20 15.6(15) . . . . ?
C2 C1 C20 C5 -11.8(18) . . . . ?
O5 C1 C20 C5 166.8(13) . . . . ?
C2 C1 C20 C19 170.2(14) . . . . ?
O5 C1 C20 C19 -11.2(19) . . . . ?
C9 C5 C20 C1 -169.2(13) . . . . ?
C4 C5 C20 C1 12(2) . . . . ?
C9 C5 C20 C19 9(2) . . . . ?
C4 C5 C20 C19 -169.6(13) . . . . ?
C18 C19 C20 C1 -26(2) . . . . ?
C11 C19 C20 C1 154.2(12) . . . . ?
C18 C19 C20 C5 155.9(13) . . . . ?
C11 C19 C20 C5 -23.8(17) . . . . ?
C22 N1 C21 O1 -172.6(18) . . . . ?
C33 N1 C21 O1 2(2) . . . . ?
C22 N1 C21 C3 7(2) . . . . ?
C33 N1 C21 C3 -177.9(13) . . . . ?
C2 C3 C21 O1 -1(2) . . . . ?
C4 C3 C21 O1 175.6(17) . . . . ?
C2 C3 C21 N1 178.9(13) . . . . ?
C4 C3 C21 N1 -4.5(18) . . . . ?
C21 N1 C22 O2 174.2(18) . . . . ?
C33 N1 C22 O2 -0.8(18) . . . . ?
C21 N1 C22 C6 -7.1(18) . . . . ?
C33 N1 C22 C6 177.9(12) . . . . ?
C7 C6 C22 O2 7.5(19) . . . . ?
C4 C6 C22 O2 -177.2(17) . . . . ?
C7 C6 C22 N1 -171.2(14) . . . . ?
C4 C6 C22 N1 4.1(17) . . . . ?
C24 N2 C23 O3 177.3(11) . . . . ?
C38 N2 C23 O3 -0.3(16) . . . . ?
C24 N2 C23 C14 -2.8(16) . . . . ?
C38 N2 C23 C14 179.6(10) . . . . ?
C13 C14 C23 O3 -1.7(16) . . . . ?
C15 C14 C23 O3 176.1(11) . . . . ?
C13 C14 C23 N2 178.4(11) . . . . ?
C15 C14 C23 N2 -3.8(16) . . . . ?
C23 N2 C24 O4 -174.5(12) . . . . ?
C38 N2 C24 O4 3.0(18) . . . . ?
C23 N2 C24 C16 7.3(17) . . . . ?
C38 N2 C24 C16 -175.2(11) . . . . ?
C17 C16 C24 O4 -3(2) . . . . ?
C15 C16 C24 O4 176.2(13) . . . . ?
C17 C16 C24 N2 175.2(15) . . . . ?
C15 C16 C24 N2 -5.6(18) . . . . ?
O5 Si1 C25 C26 -177.0(2) . . . . ?
O6 Si1 C25 C26 -65.4(3) . . . . ?
C29 Si1 C25 C26 59.7(3) . . . . ?
O5 Si1 C25 C28 -58.8(3) . . . . ?
O6 Si1 C25 C28 52.8(3) . . . . ?
C29 Si1 C25 C28 177.9(2) . . . . ?
O5 Si1 C25 C27 60.7(3) . . . . ?
O6 Si1 C25 C27 172.3(3) . . . . ?
C29 Si1 C25 C27 -62.6(3) . . . . ?
O5 Si1 C29 C32 50.7(3) . . . . ?
O6 Si1 C29 C32 -59.8(3) . . . . ?
C25 Si1 C29 C32 178.1(2) . . . . ?
O5 Si1 C29 C31 -67.7(4) . . . . ?
O6 Si1 C29 C31 -178.2(3) . . . . ?
C25 Si1 C29 C31 59.7(4) . . . . ?
O5 Si1 C29 C30 169.7(3) . . . . ?
O6 Si1 C29 C30 59.2(3) . . . . ?
C25 Si1 C29 C30 -62.8(3) . . . . ?
C22 N1 C33 C34 -126.2(13) . . . . ?
C21 N1 C33 C34 58.3(17) . . . . ?
C22 N1 C33 C36 113.9(13) . . . . ?
C21 N1 C33 C36 -61.5(16) . . . . ?
C36 C33 C34 C35 -151.5(11) . . . . ?
N1 C33 C34 C35 84.4(15) . . . . ?
C34 C33 C36 C37 178.9(13) . . . . ?
N1 C33 C36 C37 -50.6(16) . . . . ?
C23 N2 C38 C41B 108.6(12) . . . . ?
C24 N2 C38 C41B -69.1(14) . . . . ?
C23 N2 C38 C39 -67(3) . . . . ?
C24 N2 C38 C39 115(3) . . . . ?
C23 N2 C38 C41 75(3) . . . . ?
C24 N2 C38 C41 -103(3) . . . . ?
C23 N2 C38 C39B -116.4(12) . . . . ?
C24 N2 C38 C39B 65.9(15) . . . . ?
N2 C38 C39 C40 -109(5) . . . . ?
C41 C38 C39 C40 111(6) . . . . ?
C39 C38 C41 C42 -143(5) . . . . ?
N2 C38 C41 C42 73(6) . . . . ?
Si1 O5 C1A C2A -121.8(9) . . . . ?
Si1 O5 C1A C20A 62.8(14) . . . . ?
O5 C1A C2A C3A 177.6(12) . . . . ?
C20A C1A C2A C3A -7.0(19) . . . . ?
C1A C2A C3A C4A 5.8(17) . . . . ?
C1A C2A C3A C21A -173.9(13) . . . . ?
C2A C3A C4A C6A -179.3(13) . . . . ?
C21A C3A C4A C6A 0.4(18) . . . . ?
C2A C3A C4A C5A 2.8(19) . . . . ?
C21A C3A C4A C5A -177.5(15) . . . . ?
C6A C4A C5A C20A 171.6(14) . . . . ?
C3A C4A C5A C20A -11(2) . . . . ?
C6A C4A C5A C9A -9(2) . . . . ?
C3A C4A C5A C9A 168.8(13) . . . . ?
C3A C4A C6A C7A -176.9(15) . . . . ?
C5A C4A C6A C7A 1(2) . . . . ?
C3A C4A C6A C22A 3.1(18) . . . . ?
C5A C4A C6A C22A -178.9(15) . . . . ?
C4A C6A C7A C8A 5(2) . . . . ?
C22A C6A C7A C8A -175.3(14) . . . . ?
C6A C7A C8A C9A -2(2) . . . . ?
C6A C7A C8A Br1B -173.3(13) . . . . ?
C7A C8A C9A C5A -5.6(19) . . . . ?
Br1B C8A C9A C5A 163.1(11) . . . . ?
C7A C8A C9A C10A 171.3(13) . . . . ?
Br1B C8A C9A C10A -20.0(19) . . . . ?
C20A C5A C9A C8A -169.6(13) . . . . ?
C4A C5A C9A C8A 11(2) . . . . ?
C20A C5A C9A C10A 13(2) . . . . ?
C4A C5A C9A C10A -166.1(13) . . . . ?
C8A C9A C10A C12A -21.4(19) . . . . ?
C5A C9A C10A C12A 155.5(12) . . . . ?
C8A C9A C10A C11A 158.5(11) . . . . ?
C5A C9A C10A C11A -24.6(16) . . . . ?
C12A C10A C11A C15A 16.0(15) . . . . ?
C9A C10A C11A C15A -164.0(10) . . . . ?
C12A C10A C11A C19A -168.5(10) . . . . ?
C9A C10A C11A C19A 11.6(15) . . . . ?
C11A C10A C12A C13A -9.3(16) . . . . ?
C9A C10A C12A C13A 170.6(11) . . . . ?
C11A C10A C12A Br1A 161.0(9) . . . . ?
C9A C10A C12A Br1A -19.1(18) . . . . ?
C10A C12A C13A C14A -1.0(17) . . . . ?
Br1A C12A C13A C14A -173.3(9) . . . . ?
C12A C13A C14A C15A 4.7(16) . . . . ?
C12A C13A C14A C23A -179.2(10) . . . . ?
C10A C11A C15A C16A 168.8(10) . . . . ?
C19A C11A C15A C16A -6.7(16) . . . . ?
C10A C11A C15A C14A -12.7(15) . . . . ?
C19A C11A C15A C14A 171.8(10) . . . . ?
C13A C14A C15A C16A -179.4(11) . . . . ?
C23A C14A C15A C16A 4.4(15) . . . . ?
C13A C14A C15A C11A 2.2(16) . . . . ?
C23A C14A C15A C11A -174.1(9) . . . . ?
C11A C15A C16A C17A -1.4(19) . . . . ?
C14A C15A C16A C17A -179.8(14) . . . . ?
C11A C15A C16A C24A -179.8(10) . . . . ?
C14A C15A C16A C24A 1.8(17) . . . . ?
C15A C16A C17A C18A 6(3) . . . . ?
C24A C16A C17A C18A -175.2(14) . . . . ?
Si1 O6 C18A C19A 71.1(11) . . . . ?
Si1 O6 C18A C17A -123.8(12) . . . . ?
C16A C17A C18A O6 -168.3(15) . . . . ?
C16A C17A C18A C19A -3(3) . . . . ?
O6 C18A C19A C11A 159.7(9) . . . . ?
C17A C18A C19A C11A -4.3(19) . . . . ?
O6 C18A C19A C20A -19.1(17) . . . . ?
C17A C18A C19A C20A 177.0(15) . . . . ?
C15A C11A C19A C18A 9.2(15) . . . . ?
C10A C11A C19A C18A -166.3(10) . . . . ?
C15A C11A C19A C20A -171.9(11) . . . . ?
C10A C11A C19A C20A 12.5(15) . . . . ?
O5 C1A C20A C5A 174.2(14) . . . . ?
C2A C1A C20A C5A -1.1(18) . . . . ?
O5 C1A C20A C19A -7(2) . . . . ?
C2A C1A C20A C19A 178.1(14) . . . . ?
C9A C5A C20A C1A -170.2(13) . . . . ?
C4A C5A C20A C1A 9(2) . . . . ?
C9A C5A C20A C19A 11(2) . . . . ?
C4A C5A C20A C19A -170.1(14) . . . . ?
C18A C19A C20A C1A -24(2) . . . . ?
C11A C19A C20A C1A 157.0(12) . . . . ?
C18A C19A C20A C5A 154.8(13) . . . . ?
C11A C19A C20A C5A -23.9(18) . . . . ?
C22A N1A C21A O1A 176.9(16) . . . . ?
C33A N1A C21A O1A -2(2) . . . . ?
C22A N1A C21A C3A -3.3(17) . . . . ?
C33A N1A C21A C3A 177.8(12) . . . . ?
C2A C3A C21A O1A -1(2) . . . . ?
C4A C3A C21A O1A 179.5(17) . . . . ?
C2A C3A C21A N1A 179.3(12) . . . . ?
C4A C3A C21A N1A -0.4(19) . . . . ?
C21A N1A C22A O2A -172.1(18) . . . . ?
C33A N1A C22A O2A 7(2) . . . . ?
C21A N1A C22A C6A 6.8(17) . . . . ?
C33A N1A C22A C6A -174.3(12) . . . . ?
C7A C6A C22A O2A -8(2) . . . . ?
C4A C6A C22A O2A 172.0(18) . . . . ?
C7A C6A C22A N1A 173.0(15) . . . . ?
C4A C6A C22A N1A -6.9(18) . . . . ?
C24A N2A C23A O3A -175.5(10) . . . . ?
C38A N2A C23A O3A 2.2(14) . . . . ?
C24A N2A C23A C14A 5.5(14) . . . . ?
C38A N2A C23A C14A -176.9(8) . . . . ?
C13A C14A C23A O3A -3.4(15) . . . . ?
C15A C14A C23A O3A 172.8(10) . . . . ?
C13A C14A C23A N2A 175.7(10) . . . . ?
C15A C14A C23A N2A -8.1(14) . . . . ?
C23A N2A C24A O4A -178.4(10) . . . . ?
C38A N2A C24A O4A 3.9(14) . . . . ?
C23A N2A C24A C16A 0.8(14) . . . . ?
C38A N2A C24A C16A -176.8(8) . . . . ?
C17A C16A C24A O4A -3.8(19) . . . . ?
C15A C16A C24A O4A 174.6(11) . . . . ?
C17A C16A C24A N2A 176.9(14) . . . . ?
C15A C16A C24A N2A -4.7(15) . . . . ?
C22A N1A C33A C34A -107.7(15) . . . . ?
C21A N1A C33A C34A 71.2(15) . . . . ?
C22A N1A C33A C36A 115.2(14) . . . . ?
C21A N1A C33A C36A -66.0(14) . . . . ?
C36A C33A C34A C35A -169.4(14) . . . . ?
N1A C33A C34A C35A 58.4(19) . . . . ?
C34A C33A C36A C37A 175.3(15) . . . . ?
N1A C33A C36A C37A -53.1(14) . . . . ?
C23A N2A C38A C39A -65.0(12) . . . . ?
C24A N2A C38A C39A 112.8(10) . . . . ?
C23A N2A C38A C41A 64.2(10) . . . . ?
C24A N2A C38A C41A -118.0(10) . . . . ?
N2A C38A C39A C40A -60.5(15) . . . . ?
C41A C38A C39A C40A 171.6(11) . . . . ?
C39A C38A C41A C42A 177.2(11) . . . . ?
N2A C38A C41A C42A 49.3(13) . . . . ?
C41B C38 C39B C40B -69.7(17) . . . . ?
N2 C38 C39B C40B 160.9(12) . . . . ?
N2 C38 C41B C42B -66.1(14) . . . . ?
C39B C38 C41B C42B 164.6(12) . . . . ?

_refine_diff_density_max         0.325
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.072

####################################################################### 
# 
# 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_1074_ON213
_database_code_depnum_ccdc_archive 'CCDC 2284414'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C53 H40 N2 O6, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C54.50 H43 Cl3 N2 O6'
_chemical_formula_weight         928.26

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'
Cl Cl 0.3639 0.7018 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.041(2)
_cell_length_b                   13.644(2)
_cell_length_c                   14.896(3)
_cell_angle_alpha                77.583(10)
_cell_angle_beta                 81.405(16)
_cell_angle_gamma                78.256(13)
_cell_volume                     2132.5(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      4.10
_cell_measurement_theta_max      72.12

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_F_000             966
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.134
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    2.421
_shelx_estimated_absorpt_T_min   0.737
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6550
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            50137
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_max         72.187
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8384
_reflns_number_gt                7334
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0669P)²+1.4775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8384
_refine_ls_number_parameters     636
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.56807(13) 0.76510(11) 0.80298(10) 0.0245(3) Uani 1 1 d . . . . .
N2 N 0.83788(14) 0.23646(11) 0.27931(11) 0.0273(3) Uani 1 1 d . . . . .
O1 O 0.70425(12) 0.86123(10) 0.71546(9) 0.0306(3) Uani 1 1 d . . . . .
O2 O 1.00486(12) 0.31544(11) 0.22623(10) 0.0378(3) Uani 1 1 d . . . . .
O3 O 0.66109(13) 0.16886(10) 0.33008(10) 0.0362(3) Uani 1 1 d . . . . .
O4 O 0.45346(11) 0.31253(8) 0.59570(8) 0.0221(2) Uani 1 1 d . . . . .
O5 O 0.40154(10) 0.41524(8) 0.70537(8) 0.0222(2) Uani 1 1 d . . . . .
O6 O 0.42407(14) 0.67033(10) 0.88222(9) 0.0368(3) Uani 1 1 d . . . . .
C1 C 0.65690(15) 0.78556(13) 0.72829(12) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.69272(15) 0.71141(12) 0.66474(12) 0.0213(3) Uani 1 1 d . . . . .
C3 C 0.78778(15) 0.72539(12) 0.59640(12) 0.0222(3) Uani 1 1 d . . . . .
H3 H 0.829939 0.780761 0.591605 0.027 Uiso 1 1 calc R U . . .
C4 C 0.82499(15) 0.65895(12) 0.53233(11) 0.0200(3) Uani 1 1 d . . . . .
C5 C 0.92889(15) 0.67294(12) 0.46218(11) 0.0209(3) Uani 1 1 d . . . . .
C6 C 0.99880(15) 0.75102(13) 0.45654(12) 0.0240(3) Uani 1 1 d . . . . .
H6 H 0.975233 0.796747 0.498579 0.029 Uiso 1 1 calc R U . . .
C7 C 1.09973(16) 0.76179(13) 0.39158(12) 0.0253(3) Uani 1 1 d . . . . .
H7 H 1.145443 0.814391 0.389231 0.030 Uiso 1 1 calc R U . . .
C8 C 1.13559(15) 0.69527(13) 0.32861(12) 0.0251(3) Uani 1 1 d . . . . .
H8 H 1.205894 0.702377 0.283985 0.030 Uiso 1 1 calc R U . . .
C9 C 1.06881(15) 0.62004(13) 0.33173(12) 0.0235(3) Uani 1 1 d . . . . .
H9 H 1.093054 0.575780 0.288431 0.028 Uiso 1 1 calc R U . . .
C10 C 0.96437(15) 0.60678(12) 0.39813(11) 0.0208(3) Uani 1 1 d . . . . .
C11 C 0.89401(15) 0.52653(12) 0.40256(11) 0.0205(3) Uani 1 1 d . . . . .
C12 C 0.92789(15) 0.45958(13) 0.33883(12) 0.0233(3) Uani 1 1 d . . . . .
H12 H 0.996656 0.467839 0.292971 0.028 Uiso 1 1 calc R U . . .
C13 C 0.86335(15) 0.38342(12) 0.34228(11) 0.0228(3) Uani 1 1 d . . . . .
C14 C 0.90882(16) 0.31106(14) 0.27761(13) 0.0277(4) Uani 1 1 d . . . . .
C15 C 0.72662(17) 0.22825(13) 0.33680(12) 0.0268(4) Uani 1 1 d . . . . .
C16 C 0.69315(16) 0.29318(12) 0.40815(12) 0.0236(3) Uani 1 1 d . . . . .
C17 C 0.75994(15) 0.37016(12) 0.40937(11) 0.0216(3) Uani 1 1 d . . . . .
C18 C 0.72408(15) 0.43303(12) 0.47697(11) 0.0196(3) Uani 1 1 d . . . . .
C19 C 0.79315(14) 0.51251(12) 0.47203(11) 0.0189(3) Uani 1 1 d . . . . .
C20 C 0.75906(14) 0.57834(11) 0.53842(11) 0.0187(3) Uani 1 1 d . . . . .
C21 C 0.65842(14) 0.56246(11) 0.60995(11) 0.0185(3) Uani 1 1 d . . . . .
C22 C 0.62788(15) 0.62966(12) 0.67405(11) 0.0198(3) Uani 1 1 d . . . . .
C23 C 0.59464(16) 0.27769(12) 0.47392(12) 0.0233(3) Uani 1 1 d . . . . .
H23 H 0.549453 0.225677 0.473082 0.028 Uiso 1 1 calc R U . . .
C24 C 0.55932(15) 0.33722(12) 0.54244(11) 0.0210(3) Uani 1 1 d . . . . .
C25 C 0.62101(15) 0.41658(11) 0.54712(11) 0.0193(3) Uani 1 1 d . . . . .
C26 C 0.58743(14) 0.48264(11) 0.61663(11) 0.0188(3) Uani 1 1 d . . . . .
C27 C 0.48962(15) 0.47700(12) 0.68940(11) 0.0209(3) Uani 1 1 d . . . . .
C28 C 0.46447(15) 0.54209(12) 0.75348(12) 0.0224(3) Uani 1 1 d . . . . .
H28 H 0.399433 0.533784 0.802499 0.027 Uiso 1 1 calc R U . . .
C29 C 0.53229(15) 0.61754(12) 0.74648(11) 0.0217(3) Uani 1 1 d . . . . .
C30 C 0.50234(16) 0.68477(13) 0.81625(12) 0.0248(3) Uani 1 1 d . . . . .
C31 C 0.43221(15) 0.31325(12) 0.69139(11) 0.0210(3) Uani 1 1 d . . . . .
C32 C 0.53988(14) 0.25133(12) 0.74399(11) 0.0201(3) Uani 1 1 d . . . . .
C33 C 0.60878(15) 0.16336(12) 0.71563(11) 0.0217(3) Uani 1 1 d . . . . .
H33 H 0.594330 0.146566 0.659938 0.026 Uiso 1 1 calc R U . . .
C34 C 0.69835(15) 0.10017(12) 0.76829(12) 0.0242(3) Uani 1 1 d . . . . .
H34 H 0.744751 0.040327 0.748633 0.029 Uiso 1 1 calc R U . . .
C35 C 0.72007(15) 0.12452(13) 0.84971(12) 0.0261(4) Uani 1 1 d . . . . .
H35 H 0.781677 0.081559 0.885519 0.031 Uiso 1 1 calc R U . . .
C36 C 0.65179(16) 0.21154(13) 0.87867(12) 0.0253(3) Uani 1 1 d . . . . .
H36 H 0.666833 0.228171 0.934274 0.030 Uiso 1 1 calc R U . . .
C37 C 0.56124(15) 0.27462(12) 0.82648(11) 0.0224(3) Uani 1 1 d . . . . .
H37 H 0.513861 0.333648 0.847021 0.027 Uiso 1 1 calc R U . . .
C38 C 0.31560(15) 0.26645(12) 0.72606(12) 0.0228(3) Uani 1 1 d . . . . .
C39 C 0.29318(17) 0.18908(13) 0.68628(13) 0.0275(4) Uani 1 1 d . . . . .
H39 H 0.347975 0.168283 0.635587 0.033 Uiso 1 1 calc R U . . .
C40 C 0.19030(17) 0.14231(14) 0.72102(14) 0.0315(4) Uani 1 1 d . . . . .
H40 H 0.175227 0.089660 0.693786 0.038 Uiso 1 1 calc R U . . .
C41 C 0.11000(17) 0.17196(14) 0.79480(13) 0.0309(4) Uani 1 1 d . . . . .
H41 H 0.039896 0.139936 0.818077 0.037 Uiso 1 1 calc R U . . .
C42 C 0.13222(17) 0.24862(14) 0.83465(13) 0.0300(4) Uani 1 1 d . . . . .
H42 H 0.077173 0.269107 0.885361 0.036 Uiso 1 1 calc R U . . .
C43 C 0.23472(16) 0.29564(13) 0.80073(12) 0.0257(3) Uani 1 1 d . . . . .
H43 H 0.249691 0.347861 0.828566 0.031 Uiso 1 1 calc R U . . .
C44 C 0.53388(17) 0.83596(13) 0.87022(12) 0.0273(4) Uani 1 1 d . . . . .
H44 H 0.478162 0.802596 0.921888 0.033 Uiso 1 1 calc R U . . .
C45 C 0.45451(18) 0.93479(14) 0.82741(13) 0.0315(4) Uani 1 1 d . . . . .
H45A H 0.382200 0.918757 0.804920 0.038 Uiso 1 1 calc R U . . .
H45B H 0.504115 0.969404 0.773423 0.038 Uiso 1 1 calc R U . . .
C46 C 0.40767(17) 1.00719(14) 0.89542(13) 0.0291(4) Uani 1 1 d . . . . .
H46A H 0.347600 1.064861 0.867595 0.044 Uiso 1 1 calc R U . . .
H46B H 0.478060 1.032394 0.909968 0.044 Uiso 1 1 calc R U . . .
H46C H 0.367308 0.970731 0.952322 0.044 Uiso 1 1 calc R U . . .
C47 C 0.6454(2) 0.84619(15) 0.91399(14) 0.0370(4) Uani 1 1 d . . . . .
H47A H 0.693968 0.892097 0.868802 0.044 Uiso 1 1 calc R U . . .
H47B H 0.614705 0.879184 0.968119 0.044 Uiso 1 1 calc R U . . .
C48 C 0.7313(2) 0.74777(18) 0.94500(15) 0.0441(5) Uani 1 1 d . . . . .
H48A H 0.772383 0.719314 0.890860 0.066 Uiso 1 1 calc R U . . .
H48B H 0.683230 0.699211 0.985518 0.066 Uiso 1 1 calc R U . . .
H48C H 0.794271 0.760631 0.978827 0.066 Uiso 1 1 calc R U . . .
C49 C 0.88576(18) 0.15604(14) 0.22171(13) 0.0299(4) Uani 1 1 d . . . . .
H49 H 0.823356 0.109491 0.235409 0.036 Uiso 1 1 calc R U . . .
C50 C 1.00693(19) 0.09117(15) 0.25351(15) 0.0373(5) Uani 1 1 d . . . . .
H50A H 1.074317 0.131750 0.233138 0.045 Uiso 1 1 calc R U . . .
H50B H 1.028273 0.031431 0.222748 0.045 Uiso 1 1 calc R U . . .
C51 C 1.00227(19) 0.05345(15) 0.35791(15) 0.0359(4) Uani 1 1 d . . . . .
H51A H 1.082166 0.010797 0.372869 0.054 Uiso 1 1 calc R U . . .
H51B H 0.935651 0.013316 0.378938 0.054 Uiso 1 1 calc R U . . .
H51C H 0.986017 0.112011 0.388960 0.054 Uiso 1 1 calc R U . . .
C52 C 0.88954(18) 0.20034(15) 0.11906(13) 0.0309(4) Uani 1 1 d . . . . .
H52A H 0.954273 0.243758 0.101522 0.037 Uiso 1 1 calc R U . . .
H52B H 0.808423 0.244348 0.106578 0.037 Uiso 1 1 calc R U . . .
C53 C 0.9168(2) 0.11946(16) 0.05910(14) 0.0393(5) Uani 1 1 d . . . . .
H53A H 0.908617 0.152323 -0.005548 0.059 Uiso 1 1 calc R U . . .
H53B H 0.857637 0.072354 0.079722 0.059 Uiso 1 1 calc R U . . .
H53C H 1.001766 0.081600 0.064489 0.059 Uiso 1 1 calc R U . . .
Cl1_1 Cl 0.1967(4) 0.5787(3) 1.10726(16) 0.0928(10) Uani 0.511(5) 1 d D . P A 1
Cl2_1 Cl 0.1775(3) 0.5115(2) 0.93759(16) 0.0431(5) Uani 0.511(5) 1 d D . P A 1
C1_1 C 0.2810(5) 0.5166(4) 1.0190(3) 0.0499(13) Uani 0.511(5) 1 d D . P A 1
H1A_1 H 0.319949 0.446585 1.046261 0.060 Uiso 0.511(5) 1 calc R U P A 1
H1B_1 H 0.348027 0.553967 0.986751 0.060 Uiso 0.511(5) 1 calc R U P A 1
Cl1_2 Cl 0.2471(3) 0.5298(2) 1.10745(18) 0.0764(7) Uani 0.489(5) 1 d D . P A 2
Cl2_2 Cl 0.1523(6) 0.5121(4) 0.9400(3) 0.108(2) Uani 0.489(5) 1 d D . P A 2
C1_2 C 0.1186(5) 0.5162(4) 1.0588(4) 0.0643(17) Uani 0.489(5) 1 d D . P A 2
H1A_2 H 0.050176 0.574020 1.067060 0.077 Uiso 0.489(5) 1 calc R U P A 2
H1B_2 H 0.089611 0.452645 1.091935 0.077 Uiso 0.489(5) 1 calc R U P A 2
Cl1_3 Cl 0.69636(11) 0.99330(9) 0.50673(9) 0.0528(3) Uani 0.5 1 d D . P B -1
Cl2_3 Cl 0.4384(3) 1.0198(4) 0.4688(3) 0.0520(7) Uani 0.5 1 d D . P B -1
C1_3 C 0.5461(9) 0.9723(15) 0.5504(9) 0.035(3) Uani 0.5 1 d D . P B -1
H1A_3 H 0.517973 1.005234 0.604790 0.042 Uiso 0.5 1 calc R U P B -1
H1B_3 H 0.548074 0.898125 0.571423 0.042 Uiso 0.5 1 calc R U P B -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
N1 C1 1.389(2) . ?
N1 C30 1.398(2) . ?
N1 C44 1.495(2) . ?
N2 C15 1.398(2) . ?
N2 C14 1.399(2) . ?
N2 C49 1.501(2) . ?
O1 C1 1.217(2) . ?
O2 C14 1.215(2) . ?
O3 C15 1.219(2) . ?
O4 C24 1.370(2) . ?
O4 C31 1.411(2) . ?
O5 C27 1.375(2) . ?
O5 C31 1.4164(19) . ?
O6 C30 1.218(2) . ?
C1 C2 1.488(2) . ?
C2 C3 1.361(2) . ?
C2 C22 1.416(2) . ?
C3 C4 1.416(2) . ?
C3 H3 0.9500 . ?
C4 C20 1.418(2) . ?
C4 C5 1.445(2) . ?
C5 C10 1.412(2) . ?
C5 C6 1.419(2) . ?
C6 C7 1.372(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.403(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.370(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.417(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.451(2) . ?
C11 C12 1.415(2) . ?
C11 C19 1.416(2) . ?
C12 C13 1.363(2) . ?
C12 H12 0.9500 . ?
C13 C17 1.414(2) . ?
C13 C14 1.489(2) . ?
C15 C16 1.485(2) . ?
C16 C23 1.369(3) . ?
C16 C17 1.405(2) . ?
C17 C18 1.422(2) . ?
C18 C19 1.431(2) . ?
C18 C25 1.444(2) . ?
C19 C20 1.435(2) . ?
C20 C21 1.436(2) . ?
C21 C22 1.422(2) . ?
C21 C26 1.445(2) . ?
C22 C29 1.400(2) . ?
C23 C24 1.401(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.410(2) . ?
C25 C26 1.474(2) . ?
C26 C27 1.413(2) . ?
C27 C28 1.401(2) . ?
C28 C29 1.369(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.488(2) . ?
C31 C32 1.525(2) . ?
C31 C38 1.525(2) . ?
C32 C33 1.396(2) . ?
C32 C37 1.397(2) . ?
C33 C34 1.389(2) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.387(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(2) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C43 1.394(3) . ?
C38 C39 1.395(2) . ?
C39 C40 1.394(3) . ?
C39 H39 0.9500 . ?
C40 C41 1.383(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.386(3) . ?
C41 H41 0.9500 . ?
C42 C43 1.390(3) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.519(3) . ?
C44 C47 1.520(3) . ?
C44 H44 1.0000 . ?
C45 C46 1.528(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.504(3) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C52 1.516(3) . ?
C49 C50 1.525(3) . ?
C49 H49 1.0000 . ?
C50 C51 1.526(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.521(2) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
Cl1_1 C1_1 1.761(5) . ?
Cl2_1 C1_1 1.807(5) . ?
C1_1 H1A_1 0.9900 . ?
C1_1 H1B_1 0.9900 . ?
Cl1_2 C1_2 1.745(6) . ?
Cl2_2 C1_2 1.764(6) . ?
C1_2 H1A_2 0.9900 . ?
C1_2 H1B_2 0.9900 . ?
Cl1_3 C1_3 1.746(9) . ?
Cl2_3 C1_3 1.758(8) . ?
C1_3 H1A_3 0.9900 . ?
C1_3 H1B_3 0.9900 . ?

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
C1 N1 C30 123.57(13) . . ?
C1 N1 C44 118.93(14) . . ?
C30 N1 C44 117.38(14) . . ?
C15 N2 C14 123.41(14) . . ?
C15 N2 C49 117.07(14) . . ?
C14 N2 C49 119.40(15) . . ?
C24 O4 C31 122.44(12) . . ?
C27 O5 C31 121.59(12) . . ?
O1 C1 N1 121.22(15) . . ?
O1 C1 C2 121.11(16) . . ?
N1 C1 C2 117.68(14) . . ?
C3 C2 C22 120.94(15) . . ?
C3 C2 C1 118.26(15) . . ?
C22 C2 C1 120.78(15) . . ?
C2 C3 C4 121.22(15) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C3 C4 C20 118.93(15) . . ?
C3 C4 C5 120.42(15) . . ?
C20 C4 C5 120.65(14) . . ?
C10 C5 C6 118.41(15) . . ?
C10 C5 C4 119.90(15) . . ?
C6 C5 C4 121.69(15) . . ?
C7 C6 C5 121.33(16) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 120.15(16) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 119.74(16) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 121.45(15) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 H9 119.3 . . ?
C5 C10 C9 118.91(15) . . ?
C5 C10 C11 119.31(15) . . ?
C9 C10 C11 121.78(15) . . ?
C12 C11 C19 119.28(15) . . ?
C12 C11 C10 120.17(15) . . ?
C19 C11 C10 120.53(14) . . ?
C13 C12 C11 120.99(16) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
C12 C13 C17 120.56(15) . . ?
C12 C13 C14 118.43(16) . . ?
C17 C13 C14 120.90(15) . . ?
O2 C14 N2 121.11(16) . . ?
O2 C14 C13 121.42(17) . . ?
N2 C14 C13 117.46(15) . . ?
O3 C15 N2 121.55(16) . . ?
O3 C15 C16 121.30(17) . . ?
N2 C15 C16 117.13(15) . . ?
C23 C16 C17 119.43(15) . . ?
C23 C16 C15 119.06(15) . . ?
C17 C16 C15 121.52(16) . . ?
C16 C17 C13 118.65(15) . . ?
C16 C17 C18 120.44(16) . . ?
C13 C17 C18 120.90(15) . . ?
C17 C18 C19 117.53(15) . . ?
C17 C18 C25 120.46(15) . . ?
C19 C18 C25 122.00(14) . . ?
C11 C19 C18 120.67(14) . . ?
C11 C19 C20 120.07(15) . . ?
C18 C19 C20 119.26(15) . . ?
C4 C20 C19 119.50(15) . . ?
C4 C20 C21 120.63(14) . . ?
C19 C20 C21 119.87(14) . . ?
C22 C21 C20 117.87(14) . . ?
C22 C21 C26 120.15(14) . . ?
C20 C21 C26 121.96(14) . . ?
C29 C22 C2 118.72(14) . . ?
C29 C22 C21 120.92(15) . . ?
C2 C22 C21 120.35(15) . . ?
C16 C23 C24 121.13(15) . . ?
C16 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
O4 C24 C23 110.29(14) . . ?
O4 C24 C25 126.96(14) . . ?
C23 C24 C25 122.51(16) . . ?
C24 C25 C18 116.00(14) . . ?
C24 C25 C26 125.10(15) . . ?
C18 C25 C26 118.89(14) . . ?
C27 C26 C21 115.89(14) . . ?
C27 C26 C25 126.10(14) . . ?
C21 C26 C25 117.99(14) . . ?
O5 C27 C28 109.90(14) . . ?
O5 C27 C26 127.30(14) . . ?
C28 C27 C26 122.65(15) . . ?
C29 C28 C27 120.95(15) . . ?
C29 C28 H28 119.5 . . ?
C27 C28 H28 119.5 . . ?
C28 C29 C22 119.35(15) . . ?
C28 C29 C30 119.06(15) . . ?
C22 C29 C30 121.59(15) . . ?
O6 C30 N1 121.39(15) . . ?
O6 C30 C29 121.43(15) . . ?
N1 C30 C29 117.18(15) . . ?
O4 C31 O5 109.60(13) . . ?
O4 C31 C32 112.99(13) . . ?
O5 C31 C32 112.48(13) . . ?
O4 C31 C38 105.44(13) . . ?
O5 C31 C38 106.29(13) . . ?
C32 C31 C38 109.59(13) . . ?
C33 C32 C37 119.18(15) . . ?
C33 C32 C31 119.70(14) . . ?
C37 C32 C31 120.68(14) . . ?
C34 C33 C32 120.47(15) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C33 C34 C35 119.99(16) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 119.99(16) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C37 120.19(16) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 120.17(15) . . ?
C36 C37 H37 119.9 . . ?
C32 C37 H37 119.9 . . ?
C43 C38 C39 119.32(16) . . ?
C43 C38 C31 120.86(15) . . ?
C39 C38 C31 119.71(16) . . ?
C40 C39 C38 119.92(18) . . ?
C40 C39 H39 120.0 . . ?
C38 C39 H39 120.0 . . ?
C41 C40 C39 120.51(17) . . ?
C41 C40 H40 119.7 . . ?
C39 C40 H40 119.7 . . ?
C40 C41 C42 119.72(17) . . ?
C40 C41 H41 120.1 . . ?
C42 C41 H41 120.1 . . ?
C41 C42 C43 120.28(18) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C42 C43 C38 120.26(17) . . ?
C42 C43 H43 119.9 . . ?
C38 C43 H43 119.9 . . ?
N1 C44 C45 110.15(14) . . ?
N1 C44 C47 112.45(14) . . ?
C45 C44 C47 116.39(15) . . ?
N1 C44 H44 105.6 . . ?
C45 C44 H44 105.6 . . ?
C47 C44 H44 105.6 . . ?
C44 C45 C46 112.70(15) . . ?
C44 C45 H45A 109.1 . . ?
C46 C45 H45A 109.1 . . ?
C44 C45 H45B 109.1 . . ?
C46 C45 H45B 109.1 . . ?
H45A C45 H45B 107.8 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C44 115.24(18) . . ?
C48 C47 H47A 108.5 . . ?
C44 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C44 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N2 C49 C52 111.92(15) . . ?
N2 C49 C50 110.33(15) . . ?
C52 C49 C50 115.54(16) . . ?
N2 C49 H49 106.1 . . ?
C52 C49 H49 106.1 . . ?
C50 C49 H49 106.1 . . ?
C49 C50 C51 114.14(17) . . ?
C49 C50 H50A 108.7 . . ?
C51 C50 H50A 108.7 . . ?
C49 C50 H50B 108.7 . . ?
C51 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 C53 113.27(16) . . ?
C49 C52 H52A 108.9 . . ?
C53 C52 H52A 108.9 . . ?
C49 C52 H52B 108.9 . . ?
C53 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Cl1_1 C1_1 Cl2_1 109.6(3) . . ?
Cl1_1 C1_1 H1A_1 109.7 . . ?
Cl2_1 C1_1 H1A_1 109.7 . . ?
Cl1_1 C1_1 H1B_1 109.7 . . ?
Cl2_1 C1_1 H1B_1 109.7 . . ?
H1A_1 C1_1 H1B_1 108.2 . . ?
Cl1_2 C1_2 Cl2_2 112.6(4) . . ?
Cl1_2 C1_2 H1A_2 109.1 . . ?
Cl2_2 C1_2 H1A_2 109.1 . . ?
Cl1_2 C1_2 H1B_2 109.1 . . ?
Cl2_2 C1_2 H1B_2 109.1 . . ?
H1A_2 C1_2 H1B_2 107.8 . . ?
Cl1_3 C1_3 Cl2_3 113.0(6) . . ?
Cl1_3 C1_3 H1A_3 109.0 . . ?
Cl2_3 C1_3 H1A_3 109.0 . . ?
Cl1_3 C1_3 H1B_3 109.0 . . ?
Cl2_3 C1_3 H1B_3 109.0 . . ?
H1A_3 C1_3 H1B_3 107.8 . . ?

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
C30 N1 C1 O1 173.79(16) . . . . ?
C44 N1 C1 O1 -2.1(2) . . . . ?
C30 N1 C1 C2 -6.5(2) . . . . ?
C44 N1 C1 C2 177.56(14) . . . . ?
O1 C1 C2 C3 5.7(3) . . . . ?
N1 C1 C2 C3 -173.96(15) . . . . ?
O1 C1 C2 C22 -173.04(16) . . . . ?
N1 C1 C2 C22 7.3(2) . . . . ?
C22 C2 C3 C4 0.1(2) . . . . ?
C1 C2 C3 C4 -178.68(15) . . . . ?
C2 C3 C4 C20 1.8(2) . . . . ?
C2 C3 C4 C5 -177.88(15) . . . . ?
C3 C4 C5 C10 -179.40(14) . . . . ?
C20 C4 C5 C10 0.9(2) . . . . ?
C3 C4 C5 C6 1.8(2) . . . . ?
C20 C4 C5 C6 -177.96(14) . . . . ?
C10 C5 C6 C7 -0.9(2) . . . . ?
C4 C5 C6 C7 177.92(15) . . . . ?
C5 C6 C7 C8 0.3(3) . . . . ?
C6 C7 C8 C9 0.5(3) . . . . ?
C7 C8 C9 C10 -0.7(2) . . . . ?
C6 C5 C10 C9 0.8(2) . . . . ?
C4 C5 C10 C9 -178.13(14) . . . . ?
C6 C5 C10 C11 -179.88(14) . . . . ?
C4 C5 C10 C11 1.2(2) . . . . ?
C8 C9 C10 C5 0.1(2) . . . . ?
C8 C9 C10 C11 -179.29(15) . . . . ?
C5 C10 C11 C12 179.85(14) . . . . ?
C9 C10 C11 C12 -0.8(2) . . . . ?
C5 C10 C11 C19 -1.9(2) . . . . ?
C9 C10 C11 C19 177.42(14) . . . . ?
C19 C11 C12 C13 1.4(2) . . . . ?
C10 C11 C12 C13 179.62(15) . . . . ?
C11 C12 C13 C17 0.6(2) . . . . ?
C11 C12 C13 C14 -175.82(15) . . . . ?
C15 N2 C14 O2 -179.79(17) . . . . ?
C49 N2 C14 O2 4.4(3) . . . . ?
C15 N2 C14 C13 1.3(2) . . . . ?
C49 N2 C14 C13 -174.51(15) . . . . ?
C12 C13 C14 O2 4.1(3) . . . . ?
C17 C13 C14 O2 -172.34(17) . . . . ?
C12 C13 C14 N2 -177.05(15) . . . . ?
C17 C13 C14 N2 6.6(2) . . . . ?
C14 N2 C15 O3 172.70(17) . . . . ?
C49 N2 C15 O3 -11.4(2) . . . . ?
C14 N2 C15 C16 -8.8(2) . . . . ?
C49 N2 C15 C16 167.11(15) . . . . ?
O3 C15 C16 C23 7.4(3) . . . . ?
N2 C15 C16 C23 -171.07(15) . . . . ?
O3 C15 C16 C17 -172.34(16) . . . . ?
N2 C15 C16 C17 9.2(2) . . . . ?
C23 C16 C17 C13 178.45(15) . . . . ?
C15 C16 C17 C13 -1.8(2) . . . . ?
C23 C16 C17 C18 -1.4(2) . . . . ?
C15 C16 C17 C18 178.38(14) . . . . ?
C12 C13 C17 C16 177.56(15) . . . . ?
C14 C13 C17 C16 -6.1(2) . . . . ?
C12 C13 C17 C18 -2.6(2) . . . . ?
C14 C13 C17 C18 173.72(15) . . . . ?
C16 C17 C18 C19 -177.63(14) . . . . ?
C13 C17 C18 C19 2.5(2) . . . . ?
C16 C17 C18 C25 2.0(2) . . . . ?
C13 C17 C18 C25 -177.84(14) . . . . ?
C12 C11 C19 C18 -1.3(2) . . . . ?
C10 C11 C19 C18 -179.59(13) . . . . ?
C12 C11 C19 C20 178.72(14) . . . . ?
C10 C11 C19 C20 0.5(2) . . . . ?
C17 C18 C19 C11 -0.6(2) . . . . ?
C25 C18 C19 C11 179.81(14) . . . . ?
C17 C18 C19 C20 179.35(13) . . . . ?
C25 C18 C19 C20 -0.3(2) . . . . ?
C3 C4 C20 C19 177.95(14) . . . . ?
C5 C4 C20 C19 -2.3(2) . . . . ?
C3 C4 C20 C21 -1.7(2) . . . . ?
C5 C4 C20 C21 177.98(14) . . . . ?
C11 C19 C20 C4 1.6(2) . . . . ?
C18 C19 C20 C4 -178.29(13) . . . . ?
C11 C19 C20 C21 -178.67(13) . . . . ?
C18 C19 C20 C21 1.4(2) . . . . ?
C4 C20 C21 C22 -0.2(2) . . . . ?
C19 C20 C21 C22 -179.91(13) . . . . ?
C4 C20 C21 C26 178.42(14) . . . . ?
C19 C20 C21 C26 -1.3(2) . . . . ?
C3 C2 C22 C29 178.88(15) . . . . ?
C1 C2 C22 C29 -2.4(2) . . . . ?
C3 C2 C22 C21 -2.1(2) . . . . ?
C1 C2 C22 C21 176.61(14) . . . . ?
C20 C21 C22 C29 -178.88(14) . . . . ?
C26 C21 C22 C29 2.5(2) . . . . ?
C20 C21 C22 C2 2.1(2) . . . . ?
C26 C21 C22 C2 -176.53(14) . . . . ?
C17 C16 C23 C24 0.0(2) . . . . ?
C15 C16 C23 C24 -179.81(15) . . . . ?
C31 O4 C24 C23 144.83(14) . . . . ?
C31 O4 C24 C25 -40.8(2) . . . . ?
C16 C23 C24 O4 175.59(14) . . . . ?
C16 C23 C24 C25 0.9(2) . . . . ?
O4 C24 C25 C18 -174.06(14) . . . . ?
C23 C24 C25 C18 -0.3(2) . . . . ?
O4 C24 C25 C26 5.4(2) . . . . ?
C23 C24 C25 C26 179.18(14) . . . . ?
C17 C18 C25 C24 -1.1(2) . . . . ?
C19 C18 C25 C24 178.47(14) . . . . ?
C17 C18 C25 C26 179.37(14) . . . . ?
C19 C18 C25 C26 -1.0(2) . . . . ?
C22 C21 C26 C27 -0.3(2) . . . . ?
C20 C21 C26 C27 -178.87(14) . . . . ?
C22 C21 C26 C25 178.58(13) . . . . ?
C20 C21 C26 C25 0.0(2) . . . . ?
C24 C25 C26 C27 0.4(2) . . . . ?
C18 C25 C26 C27 179.86(14) . . . . ?
C24 C25 C26 C21 -178.30(14) . . . . ?
C18 C25 C26 C21 1.2(2) . . . . ?
C31 O5 C27 C28 -145.12(14) . . . . ?
C31 O5 C27 C26 39.2(2) . . . . ?
C21 C26 C27 O5 173.22(14) . . . . ?
C25 C26 C27 O5 -5.5(3) . . . . ?
C21 C26 C27 C28 -2.0(2) . . . . ?
C25 C26 C27 C28 179.26(15) . . . . ?
O5 C27 C28 C29 -173.81(14) . . . . ?
C26 C27 C28 C29 2.2(3) . . . . ?
C27 C28 C29 C22 0.1(2) . . . . ?
C27 C28 C29 C30 -179.91(15) . . . . ?
C2 C22 C29 C28 176.61(15) . . . . ?
C21 C22 C29 C28 -2.4(2) . . . . ?
C2 C22 C29 C30 -3.4(2) . . . . ?
C21 C22 C29 C30 177.64(14) . . . . ?
C1 N1 C30 O6 -179.09(17) . . . . ?
C44 N1 C30 O6 -3.1(3) . . . . ?
C1 N1 C30 C29 1.1(2) . . . . ?
C44 N1 C30 C29 177.01(14) . . . . ?
C28 C29 C30 O6 4.4(3) . . . . ?
C22 C29 C30 O6 -175.65(16) . . . . ?
C28 C29 C30 N1 -175.76(15) . . . . ?
C22 C29 C30 N1 4.2(2) . . . . ?
C24 O4 C31 O5 74.25(17) . . . . ?
C24 O4 C31 C32 -52.05(18) . . . . ?
C24 O4 C31 C38 -171.72(13) . . . . ?
C27 O5 C31 O4 -72.63(17) . . . . ?
C27 O5 C31 C32 53.96(19) . . . . ?
C27 O5 C31 C38 173.89(13) . . . . ?
O4 C31 C32 C33 -33.9(2) . . . . ?
O5 C31 C32 C33 -158.69(14) . . . . ?
C38 C31 C32 C33 83.31(18) . . . . ?
O4 C31 C32 C37 153.65(14) . . . . ?
O5 C31 C32 C37 28.9(2) . . . . ?
C38 C31 C32 C37 -89.10(18) . . . . ?
C37 C32 C33 C34 -0.6(2) . . . . ?
C31 C32 C33 C34 -173.13(14) . . . . ?
C32 C33 C34 C35 -0.2(2) . . . . ?
C33 C34 C35 C36 0.4(2) . . . . ?
C34 C35 C36 C37 0.1(2) . . . . ?
C35 C36 C37 C32 -0.9(2) . . . . ?
C33 C32 C37 C36 1.1(2) . . . . ?
C31 C32 C37 C36 173.57(14) . . . . ?
O4 C31 C38 C43 -149.67(14) . . . . ?
O5 C31 C38 C43 -33.4(2) . . . . ?
C32 C31 C38 C43 88.43(18) . . . . ?
O4 C31 C38 C39 34.19(19) . . . . ?
O5 C31 C38 C39 150.50(15) . . . . ?
C32 C31 C38 C39 -87.71(18) . . . . ?
C43 C38 C39 C40 0.4(3) . . . . ?
C31 C38 C39 C40 176.57(15) . . . . ?
C38 C39 C40 C41 0.0(3) . . . . ?
C39 C40 C41 C42 -0.2(3) . . . . ?
C40 C41 C42 C43 0.0(3) . . . . ?
C41 C42 C43 C38 0.3(3) . . . . ?
C39 C38 C43 C42 -0.5(2) . . . . ?
C31 C38 C43 C42 -176.68(15) . . . . ?
C1 N1 C44 C45 73.6(2) . . . . ?
C30 N1 C44 C45 -102.53(18) . . . . ?
C1 N1 C44 C47 -58.0(2) . . . . ?
C30 N1 C44 C47 125.87(17) . . . . ?
N1 C44 C45 C46 175.37(15) . . . . ?
C47 C44 C45 C46 -55.1(2) . . . . ?
N1 C44 C47 C48 -44.2(2) . . . . ?
C45 C44 C47 C48 -172.60(17) . . . . ?
C15 N2 C49 C52 116.67(18) . . . . ?
C14 N2 C49 C52 -67.2(2) . . . . ?
C15 N2 C49 C50 -113.18(18) . . . . ?
C14 N2 C49 C50 62.9(2) . . . . ?
N2 C49 C50 C51 48.1(2) . . . . ?
C52 C49 C50 C51 176.30(16) . . . . ?
N2 C49 C52 C53 -170.41(16) . . . . ?
C50 C49 C52 C53 62.2(2) . . . . ?

_refine_diff_density_max         0.740
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_1072_ON210
_database_code_depnum_ccdc_archive 'CCDC 2284411'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H58 N2 O6 Si'
_chemical_formula_sum            'C50 H58 N2 O6 Si'
_chemical_formula_weight         811.07

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'
Si Si 0.2541 0.3302 '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                   8.5675(11)
_cell_length_b                   19.478(2)
_cell_length_c                   25.774(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.281(8)
_cell_angle_gamma                90
_cell_volume                     4289.1(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9803
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      72.22

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.375
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.902
_shelx_estimated_absorpt_T_min   0.728
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6439
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_PhotonII
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            71179
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_av_R_equivalents  0.0588
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.846
_diffrn_reflns_theta_max         72.214
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8453
_reflns_number_gt                7016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX4'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0543P)²+1.8344P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8453
_refine_ls_number_parameters     662
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0416
_refine_ls_wR_factor_ref         0.1103
_refine_ls_wR_factor_gt          0.1034
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.001
_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
Si1 Si 0.41492(5) 0.20348(2) 0.60760(2) 0.02308(11) Uani 1 1 d . . . . .
O1 O 1.16441(15) 0.20608(6) 0.38640(5) 0.0378(3) Uani 1 1 d . . . . .
O2 O 0.55419(13) 0.64995(6) 0.56941(4) 0.0284(3) Uani 1 1 d . . . . .
O3 O 0.39988(16) 0.50263(6) 0.69345(5) 0.0352(3) Uani 1 1 d . . . . .
O4 O 0.79099(15) 0.06120(6) 0.44010(5) 0.0359(3) Uani 1 1 d . . . . .
O5 O 0.52194(13) 0.26833(5) 0.63168(4) 0.0246(2) Uani 1 1 d . . . . .
O6 O 0.45014(12) 0.20373(6) 0.54551(4) 0.0257(2) Uani 1 1 d . . . . .
N1 N 0.98409(16) 0.13137(7) 0.41469(6) 0.0282(3) Uani 1 1 d . . . . .
N2 N 0.48166(16) 0.57803(7) 0.63356(5) 0.0264(3) Uani 1 1 d . . . . .
C1 C 1.05135(19) 0.19675(8) 0.41135(6) 0.0276(3) Uani 1 1 d . . . . .
C2 C 0.97908(18) 0.25364(8) 0.43902(6) 0.0250(3) Uani 1 1 d D . . . .
C3 C 1.0429(2) 0.31836(10) 0.43675(8) 0.0247(4) Uani 0.937(2) 1 d D U P A 1
H3 H 1.136350 0.325495 0.419829 0.030 Uiso 0.937(2) 1 calc R U P A 1
C4 C 0.9692(2) 0.37331(10) 0.45948(8) 0.0247(4) Uani 0.937(2) 1 d D U P A 1
H4 H 1.011553 0.418091 0.456507 0.030 Uiso 0.937(2) 1 calc R U P A 1
C3A C 0.996(4) 0.3217(9) 0.4236(12) 0.025(3) Uani 0.063(2) 1 d D U P A 2
H3A H 1.063019 0.330082 0.396584 0.030 Uiso 0.063(2) 1 calc R U P A 2
C4A C 0.923(3) 0.3787(11) 0.4441(10) 0.024(3) Uani 0.063(2) 1 d D U P A 2
C5 C 0.83515(18) 0.36472(8) 0.48650(6) 0.0232(3) Uani 1 1 d D . . . .
C6 C 0.74992(17) 0.42247(8) 0.50720(6) 0.0223(3) Uani 1 1 d . . . . .
C7 C 0.76156(17) 0.49032(8) 0.48914(6) 0.0228(3) Uani 1 1 d . . . . .
H7 H 0.817919 0.499706 0.459567 0.027 Uiso 0.063(2) 1 calc R U P A 2
C8 C 0.68950(17) 0.54456(8) 0.51494(6) 0.0231(3) Uani 1 1 d . . . . .
H8 H 0.694670 0.589939 0.501659 0.028 Uiso 1 1 calc R U . . .
C9 C 0.61243(17) 0.53274(8) 0.55873(6) 0.0227(3) Uani 1 1 d . . . . .
C10 C 0.54766(18) 0.59193(8) 0.58644(6) 0.0241(3) Uani 1 1 d . . . . .
C11 C 0.46012(19) 0.51184(8) 0.65274(6) 0.0265(3) Uani 1 1 d . . . . .
C12 C 0.51493(18) 0.45337(8) 0.62168(6) 0.0240(3) Uani 1 1 d . . . . .
C13 C 0.59321(17) 0.46497(8) 0.57635(6) 0.0220(3) Uani 1 1 d . . . . .
C14 C 0.49476(18) 0.38735(8) 0.63860(6) 0.0241(3) Uani 1 1 d . . . . .
H14 H 0.448479 0.379584 0.670453 0.029 Uiso 1 1 calc R U . . .
C15 C 0.54168(18) 0.33125(8) 0.60942(6) 0.0234(3) Uani 1 1 d . . . . .
C16 C 0.61350(17) 0.33975(8) 0.56266(6) 0.0218(3) Uani 1 1 d . . . . .
C17 C 0.65181(17) 0.40871(8) 0.54864(6) 0.0219(3) Uani 1 1 d . . . . .
C18 C 0.65785(17) 0.28356(8) 0.52843(6) 0.0223(3) Uani 1 1 d . . . . .
C19 C 0.58822(18) 0.21868(8) 0.52441(6) 0.0233(3) Uani 1 1 d . . . . .
C20 C 0.65019(19) 0.16570(8) 0.49516(6) 0.0260(3) Uani 1 1 d . . . . .
H20 H 0.600370 0.122100 0.493613 0.031 Uiso 1 1 calc R U . . .
C21 C 0.78173(18) 0.17601(8) 0.46878(6) 0.0249(3) Uani 1 1 d . . . . .
C22 C 0.84806(18) 0.24227(8) 0.46769(6) 0.0232(3) Uani 1 1 d . . . . .
C23 C 0.78069(17) 0.29691(8) 0.49481(6) 0.0221(3) Uani 1 1 d . . . . .
C24 C 0.84933(19) 0.11817(8) 0.44055(6) 0.0280(3) Uani 1 1 d . . . . .
C25 C 0.4325(2) 0.63827(8) 0.66452(7) 0.0304(4) Uani 1 1 d . . . . .
H25 H 0.445592 0.679139 0.641774 0.036 Uiso 0.826(5) 1 calc R U P B 1
H25A H 0.410919 0.615620 0.698068 0.036 Uiso 0.174(5) 1 calc R U P B 2
C26 C 0.2574(3) 0.63670(12) 0.67400(10) 0.0320(6) Uani 0.826(5) 1 d D . P B 1
H26A H 0.198496 0.616318 0.643278 0.038 Uiso 0.826(5) 1 calc R U P B 1
H26B H 0.242029 0.606897 0.704311 0.038 Uiso 0.826(5) 1 calc R U P B 1
C27 C 0.1916(6) 0.7077(3) 0.68400(18) 0.0323(9) Uani 0.826(5) 1 d D . P B 1
H27A H 0.211257 0.738171 0.654920 0.048 Uiso 0.826(5) 1 calc R U P B 1
H27B H 0.242580 0.726396 0.716265 0.048 Uiso 0.826(5) 1 calc R U P B 1
H27C H 0.078627 0.704312 0.687234 0.048 Uiso 0.826(5) 1 calc R U P B 1
C28 C 0.5422(3) 0.64977(11) 0.71129(8) 0.0326(6) Uani 0.826(5) 1 d D . P B 1
H28A H 0.539466 0.609248 0.734390 0.039 Uiso 0.826(5) 1 calc R U P B 1
H28B H 0.506164 0.689957 0.730649 0.039 Uiso 0.826(5) 1 calc R U P B 1
C29 C 0.7113(6) 0.6621(4) 0.6980(2) 0.0381(8) Uani 0.826(5) 1 d D . P B 1
H29A H 0.714926 0.701896 0.674895 0.057 Uiso 0.826(5) 1 calc R U P B 1
H29B H 0.749940 0.621439 0.680601 0.057 Uiso 0.826(5) 1 calc R U P B 1
H29C H 0.777137 0.670803 0.730085 0.057 Uiso 0.826(5) 1 calc R U P B 1
C26A C 0.2890(12) 0.6636(6) 0.6491(4) 0.031(3) Uani 0.174(5) 1 d D . P B 2
H26C H 0.218538 0.624864 0.638718 0.037 Uiso 0.174(5) 1 calc R U P B 2
H26D H 0.297967 0.692922 0.618086 0.037 Uiso 0.174(5) 1 calc R U P B 2
C27A C 0.215(4) 0.7058(18) 0.6914(10) 0.0323(9) Uani 0.174(5) 1 d D . P B 2
H27D H 0.110944 0.721242 0.678399 0.048 Uiso 0.174(5) 1 calc R U P B 2
H27E H 0.281447 0.745745 0.700464 0.048 Uiso 0.174(5) 1 calc R U P B 2
H27F H 0.207098 0.677218 0.722408 0.048 Uiso 0.174(5) 1 calc R U P B 2
C28A C 0.5726(11) 0.6854(5) 0.6824(4) 0.026(3) Uani 0.174(5) 1 d D . P B 2
H28C H 0.597941 0.712094 0.651441 0.031 Uiso 0.174(5) 1 calc R U P B 2
H28D H 0.532590 0.718762 0.707197 0.031 Uiso 0.174(5) 1 calc R U P B 2
C29A C 0.728(3) 0.659(2) 0.7075(14) 0.0381(8) Uani 0.174(5) 1 d D . P B 2
H29D H 0.778331 0.629306 0.682813 0.057 Uiso 0.174(5) 1 calc R U P B 2
H29E H 0.709384 0.632357 0.738789 0.057 Uiso 0.174(5) 1 calc R U P B 2
H29F H 0.797082 0.697723 0.717091 0.057 Uiso 0.174(5) 1 calc R U P B 2
C30 C 1.0620(2) 0.07348(9) 0.38827(7) 0.0337(4) Uani 1 1 d . . . . .
H30 H 1.154552 0.094358 0.372800 0.040 Uiso 1 1 calc R U . . .
C31 C 0.9596(2) 0.04479(10) 0.34248(8) 0.0416(5) Uani 1 1 d . . . . .
H31A H 1.017045 0.007461 0.326120 0.050 Uiso 1 1 calc R U . . .
H31B H 0.864092 0.024617 0.355639 0.050 Uiso 1 1 calc R U . . .
C32 C 0.9119(3) 0.09798(12) 0.30159(8) 0.0485(5) Uani 1 1 d . . . . .
H32A H 0.856672 0.075467 0.271557 0.073 Uiso 1 1 calc R U . . .
H32B H 1.005392 0.121132 0.290545 0.073 Uiso 1 1 calc R U . . .
H32C H 0.842631 0.131809 0.316160 0.073 Uiso 1 1 calc R U . . .
C33 C 1.1292(2) 0.02134(9) 0.42804(8) 0.0422(5) Uani 1 1 d . . . . .
H33A H 1.044709 0.005531 0.449381 0.051 Uiso 1 1 calc R U . . .
H33B H 1.167642 -0.019022 0.409443 0.051 Uiso 1 1 calc R U . . .
C34 C 1.2625(3) 0.05037(11) 0.46377(8) 0.0471(5) Uani 1 1 d . . . . .
H34A H 1.349061 0.063625 0.443085 0.071 Uiso 1 1 calc R U . . .
H34B H 1.298634 0.015437 0.489264 0.071 Uiso 1 1 calc R U . . .
H34C H 1.225547 0.090736 0.481964 0.071 Uiso 1 1 calc R U . . .
C35 C 0.84036(19) 0.51027(8) 0.44418(7) 0.0236(4) Uani 0.937(2) 1 d D U P A 1
C36 C 0.8956(2) 0.53513(9) 0.40701(7) 0.0285(4) Uani 0.937(2) 1 d D U P A 1
C37 C 0.9644(3) 0.56434(11) 0.36146(8) 0.0325(5) Uani 0.937(2) 1 d D U P A 1
H37A H 1.038212 0.601222 0.373277 0.039 Uiso 0.937(2) 1 calc R U P A 1
H37B H 0.879932 0.585543 0.338513 0.039 Uiso 0.937(2) 1 calc R U P A 1
C38 C 1.0509(2) 0.51243(10) 0.32989(8) 0.0308(4) Uani 0.937(2) 1 d . U P A 1
H38A H 0.975387 0.477904 0.315054 0.037 Uiso 0.937(2) 1 calc R U P A 1
H38B H 1.129488 0.488165 0.353299 0.037 Uiso 0.937(2) 1 calc R U P A 1
C39 C 1.1330(2) 0.54582(11) 0.28585(8) 0.0338(4) Uani 0.937(2) 1 d . U P A 1
H39A H 1.208119 0.580329 0.300959 0.041 Uiso 0.937(2) 1 calc R U P A 1
H39B H 1.193848 0.510222 0.268789 0.041 Uiso 0.937(2) 1 calc R U P A 1
C40 C 1.0240(2) 0.58061(10) 0.24473(9) 0.0313(4) Uani 0.937(2) 1 d . U P A 1
H40A H 0.969925 0.619070 0.260973 0.038 Uiso 0.937(2) 1 calc R U P A 1
H40B H 0.943374 0.547297 0.231465 0.038 Uiso 0.937(2) 1 calc R U P A 1
C41 C 1.1090(2) 0.60815(12) 0.19912(9) 0.0371(5) Uani 0.937(2) 1 d . U P A 1
H41A H 1.187886 0.642234 0.212411 0.045 Uiso 0.937(2) 1 calc R U P A 1
H41B H 1.165577 0.569825 0.183629 0.045 Uiso 0.937(2) 1 calc R U P A 1
C42 C 1.0017(3) 0.64155(13) 0.15684(11) 0.0451(5) Uani 0.937(2) 1 d . U P A 1
H42A H 1.064312 0.659476 0.129547 0.068 Uiso 0.937(2) 1 calc R U P A 1
H42B H 0.944299 0.679298 0.171827 0.068 Uiso 0.937(2) 1 calc R U P A 1
H42C H 0.927335 0.607429 0.141848 0.068 Uiso 0.937(2) 1 calc R U P A 1
C35A C 0.962(3) 0.4444(11) 0.4228(8) 0.028(4) Uani 0.063(2) 1 d D U P A 2
C36A C 1.011(3) 0.4812(14) 0.3899(11) 0.038(4) Uani 0.063(2) 1 d D U P A 2
C37A C 1.023(4) 0.5431(14) 0.3578(10) 0.028(4) Uani 0.063(2) 1 d D U P A 2
H37C H 1.098056 0.574410 0.376740 0.034 Uiso 0.063(2) 1 calc R U P A 2
H37D H 0.919597 0.566127 0.355819 0.034 Uiso 0.063(2) 1 calc R U P A 2
C38A C 1.071(4) 0.5367(14) 0.3036(10) 0.034(4) Uani 0.063(2) 1 d D U P A 2
H38C H 0.999478 0.504492 0.283870 0.040 Uiso 0.063(2) 1 calc R U P A 2
H38D H 1.178036 0.517415 0.304497 0.040 Uiso 0.063(2) 1 calc R U P A 2
C39A C 1.068(4) 0.6051(16) 0.2763(10) 0.041(4) Uani 0.063(2) 1 d D U P A 2
H39C H 0.975071 0.631761 0.285248 0.049 Uiso 0.063(2) 1 calc R U P A 2
H39D H 1.162885 0.631682 0.287322 0.049 Uiso 0.063(2) 1 calc R U P A 2
C40A C 1.060(4) 0.5921(15) 0.2186(10) 0.034(4) Uani 0.063(2) 1 d D U P A 2
H40C H 1.153875 0.565325 0.210650 0.041 Uiso 0.063(2) 1 calc R U P A 2
H40D H 0.967162 0.563645 0.208814 0.041 Uiso 0.063(2) 1 calc R U P A 2
C41A C 1.053(4) 0.6557(18) 0.1855(11) 0.045(5) Uani 0.063(2) 1 d D U P A 2
H41C H 1.153489 0.679826 0.193637 0.054 Uiso 0.063(2) 1 calc R U P A 2
H41D H 0.971093 0.684922 0.199271 0.054 Uiso 0.063(2) 1 calc R U P A 2
C42A C 1.024(5) 0.658(3) 0.1266(12) 0.064(9) Uani 0.063(2) 1 d D U P A 2
H42D H 0.926594 0.633579 0.116107 0.096 Uiso 0.063(2) 1 calc R U P A 2
H42E H 1.111317 0.636133 0.110582 0.096 Uiso 0.063(2) 1 calc R U P A 2
H42F H 1.014788 0.705941 0.115132 0.096 Uiso 0.063(2) 1 calc R U P A 2
C43 C 0.49913(19) 0.12512(8) 0.64159(7) 0.0279(3) Uani 1 1 d . . . . .
C44 C 0.6784(2) 0.13287(9) 0.64804(7) 0.0343(4) Uani 1 1 d . . . . .
H44A H 0.719237 0.138137 0.613743 0.051 Uiso 1 1 calc R U . . .
H44B H 0.724424 0.091948 0.665193 0.051 Uiso 1 1 calc R U . . .
H44C H 0.705630 0.173471 0.669279 0.051 Uiso 1 1 calc R U . . .
C45 C 0.4590(2) 0.06053(9) 0.60886(8) 0.0364(4) Uani 1 1 d . . . . .
H45A H 0.345045 0.055327 0.604065 0.055 Uiso 1 1 calc R U . . .
H45B H 0.504429 0.020075 0.626841 0.055 Uiso 1 1 calc R U . . .
H45C H 0.501913 0.065069 0.574833 0.055 Uiso 1 1 calc R U . . .
C46 C 0.4377(2) 0.11621(9) 0.69580(7) 0.0359(4) Uani 1 1 d . . . . .
H46A H 0.454024 0.158844 0.715659 0.054 Uiso 1 1 calc R U . . .
H46B H 0.494240 0.078665 0.714211 0.054 Uiso 1 1 calc R U . . .
H46C H 0.325669 0.105453 0.692053 0.054 Uiso 1 1 calc R U . . .
C47 C 0.19962(19) 0.22226(8) 0.60813(7) 0.0278(3) Uani 1 1 d . . . . .
C48 C 0.0997(2) 0.16097(10) 0.58796(9) 0.0411(4) Uani 1 1 d . . . . .
H48A H 0.128596 0.148264 0.553154 0.062 Uiso 1 1 calc R U . . .
H48B H -0.011273 0.173658 0.586254 0.062 Uiso 1 1 calc R U . . .
H48C H 0.117993 0.121913 0.611598 0.062 Uiso 1 1 calc R U . . .
C49 C 0.1547(2) 0.24183(10) 0.66311(7) 0.0376(4) Uani 1 1 d . . . . .
H49A H 0.168454 0.201916 0.686144 0.056 Uiso 1 1 calc R U . . .
H49B H 0.045159 0.256661 0.661330 0.056 Uiso 1 1 calc R U . . .
H49C H 0.222084 0.279349 0.676757 0.056 Uiso 1 1 calc R U . . .
C50 C 0.1637(2) 0.28396(9) 0.57191(7) 0.0337(4) Uani 1 1 d . . . . .
H50A H 0.223944 0.323893 0.585094 0.051 Uiso 1 1 calc R U . . .
H50B H 0.051691 0.294506 0.570730 0.051 Uiso 1 1 calc R U . . .
H50C H 0.192747 0.272777 0.536822 0.051 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Si1 O6 1.6504(12) . ?
Si1 O5 1.6541(11) . ?
Si1 C43 1.8772(17) . ?
Si1 C47 1.8815(17) . ?
O1 C1 1.216(2) . ?
O2 C10 1.2151(19) . ?
O3 C11 1.2167(19) . ?
O4 C24 1.217(2) . ?
O5 C15 1.3691(18) . ?
O6 C19 1.3696(18) . ?
N1 C24 1.399(2) . ?
N1 C1 1.403(2) . ?
N1 C30 1.499(2) . ?
N2 C11 1.398(2) . ?
N2 C10 1.404(2) . ?
N2 C25 1.497(2) . ?
C1 C2 1.478(2) . ?
C2 C3 1.377(2) . ?
C2 C3A 1.395(18) . ?
C2 C22 1.407(2) . ?
C3 C4 1.394(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.397(2) . ?
C4 H4 0.9500 . ?
C3A C4A 1.396(18) . ?
C3A H3A 0.9500 . ?
C4A C5 1.400(16) . ?
C4A C35A 1.441(18) . ?
C5 C23 1.422(2) . ?
C5 C6 1.463(2) . ?
C6 C7 1.407(2) . ?
C6 C17 1.433(2) . ?
C7 C8 1.415(2) . ?
C7 C35 1.438(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.369(2) . ?
C8 H8 0.9500 . ?
C9 C13 1.410(2) . ?
C9 C10 1.485(2) . ?
C11 C12 1.488(2) . ?
C12 C14 1.373(2) . ?
C12 C13 1.408(2) . ?
C13 C17 1.420(2) . ?
C14 C15 1.402(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.403(2) . ?
C16 C17 1.435(2) . ?
C16 C18 1.473(2) . ?
C18 C19 1.398(2) . ?
C18 C23 1.436(2) . ?
C19 C20 1.405(2) . ?
C20 C21 1.374(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.411(2) . ?
C21 C24 1.482(2) . ?
C22 C23 1.419(2) . ?
C25 C26A 1.356(10) . ?
C25 C28 1.490(3) . ?
C25 C26 1.537(3) . ?
C25 C28A 1.554(10) . ?
C25 H25 1.0000 . ?
C25 H25A 1.0000 . ?
C26 C27 1.523(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.532(7) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C26A C27A 1.539(15) . ?
C26A H26C 0.9900 . ?
C26A H26D 0.9900 . ?
C27A H27D 0.9800 . ?
C27A H27E 0.9800 . ?
C27A H27F 0.9800 . ?
C28A C29A 1.530(16) . ?
C28A H28C 0.9900 . ?
C28A H28D 0.9900 . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C30 C31 1.523(3) . ?
C30 C33 1.525(3) . ?
C30 H30 1.0000 . ?
C31 C32 1.512(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.522(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.202(2) . ?
C36 C37 1.467(2) . ?
C37 C38 1.525(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.525(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 C40 1.519(3) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.526(3) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.519(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C35A C36A 1.209(17) . ?
C36A C37A 1.470(17) . ?
C37A C38A 1.49(2) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C38A C39A 1.51(2) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A C40A 1.51(2) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C40A C41A 1.50(2) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C41A C42A 1.52(2) . ?
C41A H41C 0.9900 . ?
C41A H41D 0.9900 . ?
C42A H42D 0.9800 . ?
C42A H42E 0.9800 . ?
C42A H42F 0.9800 . ?
C43 C46 1.539(2) . ?
C43 C45 1.539(2) . ?
C43 C44 1.540(2) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.537(2) . ?
C47 C50 1.539(2) . ?
C47 C49 1.543(2) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Si1 O5 103.02(6) . . ?
O6 Si1 C43 111.30(7) . . ?
O5 Si1 C43 105.24(7) . . ?
O6 Si1 C47 104.88(7) . . ?
O5 Si1 C47 111.41(7) . . ?
C43 Si1 C47 119.83(7) . . ?
C15 O5 Si1 127.49(10) . . ?
C19 O6 Si1 127.69(10) . . ?
C24 N1 C1 123.58(13) . . ?
C24 N1 C30 119.29(13) . . ?
C1 N1 C30 117.12(13) . . ?
C11 N2 C10 123.79(13) . . ?
C11 N2 C25 118.98(13) . . ?
C10 N2 C25 117.23(13) . . ?
O1 C1 N1 121.01(14) . . ?
O1 C1 C2 121.46(15) . . ?
N1 C1 C2 117.52(13) . . ?
C3 C2 C22 120.09(15) . . ?
C3A C2 C22 113.7(12) . . ?
C3 C2 C1 118.93(15) . . ?
C3A C2 C1 121.3(12) . . ?
C22 C2 C1 120.98(14) . . ?
C2 C3 C4 119.43(16) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 122.19(17) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C2 C3A C4A 126(2) . . ?
C2 C3A H3A 116.9 . . ?
C4A C3A H3A 116.9 . . ?
C3A C4A C5 115.0(19) . . ?
C3A C4A C35A 116.1(18) . . ?
C5 C4A C35A 128.6(18) . . ?
C4 C5 C23 118.52(15) . . ?
C4A C5 C23 120.0(10) . . ?
C4 C5 C6 122.74(15) . . ?
C4A C5 C6 116.6(9) . . ?
C23 C5 C6 118.73(13) . . ?
C7 C6 C17 118.83(14) . . ?
C7 C6 C5 123.48(14) . . ?
C17 C6 C5 117.67(14) . . ?
C6 C7 C8 120.12(14) . . ?
C6 C7 C35 124.73(14) . . ?
C8 C7 C35 115.13(14) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C9 C8 C7 121.07(14) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C13 119.89(14) . . ?
C8 C9 C10 119.10(14) . . ?
C13 C9 C10 121.00(14) . . ?
O2 C10 N2 121.63(14) . . ?
O2 C10 C9 121.27(14) . . ?
N2 C10 C9 117.09(13) . . ?
O3 C11 N2 121.10(14) . . ?
O3 C11 C12 121.48(14) . . ?
N2 C11 C12 117.42(13) . . ?
C14 C12 C13 119.53(14) . . ?
C14 C12 C11 119.59(14) . . ?
C13 C12 C11 120.82(14) . . ?
C12 C13 C9 119.47(14) . . ?
C12 C13 C17 120.11(14) . . ?
C9 C13 C17 120.43(14) . . ?
C12 C14 C15 120.77(14) . . ?
C12 C14 H14 119.6 . . ?
C15 C14 H14 119.6 . . ?
O5 C15 C14 115.05(13) . . ?
O5 C15 C16 122.78(14) . . ?
C14 C15 C16 122.03(14) . . ?
C15 C16 C17 116.73(14) . . ?
C15 C16 C18 125.16(14) . . ?
C17 C16 C18 118.06(13) . . ?
C13 C17 C6 118.66(14) . . ?
C13 C17 C16 119.97(13) . . ?
C6 C17 C16 121.37(14) . . ?
C19 C18 C23 116.55(14) . . ?
C19 C18 C16 126.03(14) . . ?
C23 C18 C16 117.40(13) . . ?
O6 C19 C18 122.63(14) . . ?
O6 C19 C20 115.41(13) . . ?
C18 C19 C20 121.82(14) . . ?
C21 C20 C19 121.00(14) . . ?
C21 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C20 C21 C22 119.34(14) . . ?
C20 C21 C24 119.80(14) . . ?
C22 C21 C24 120.84(14) . . ?
C2 C22 C21 119.52(14) . . ?
C2 C22 C23 120.69(14) . . ?
C21 C22 C23 119.78(14) . . ?
C22 C23 C5 118.17(13) . . ?
C22 C23 C18 120.31(14) . . ?
C5 C23 C18 121.50(14) . . ?
O4 C24 N1 121.06(14) . . ?
O4 C24 C21 121.51(14) . . ?
N1 C24 C21 117.43(14) . . ?
C26A C25 N2 114.4(5) . . ?
C28 C25 N2 111.30(15) . . ?
C28 C25 C26 116.03(17) . . ?
N2 C25 C26 112.70(14) . . ?
C26A C25 C28A 122.4(6) . . ?
N2 C25 C28A 112.3(3) . . ?
C28 C25 H25 105.2 . . ?
N2 C25 H25 105.2 . . ?
C26 C25 H25 105.2 . . ?
C26A C25 H25A 101.1 . . ?
N2 C25 H25A 101.1 . . ?
C28A C25 H25A 101.1 . . ?
C27 C26 C25 112.7(3) . . ?
C27 C26 H26A 109.0 . . ?
C25 C26 H26A 109.0 . . ?
C27 C26 H26B 109.0 . . ?
C25 C26 H26B 109.0 . . ?
H26A C26 H26B 107.8 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 C29 113.2(2) . . ?
C25 C28 H28A 108.9 . . ?
C29 C28 H28A 108.9 . . ?
C25 C28 H28B 108.9 . . ?
C29 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C26A C27A 113.3(14) . . ?
C25 C26A H26C 108.9 . . ?
C27A C26A H26C 108.9 . . ?
C25 C26A H26D 108.9 . . ?
C27A C26A H26D 108.9 . . ?
H26C C26A H26D 107.7 . . ?
C26A C27A H27D 109.5 . . ?
C26A C27A H27E 109.5 . . ?
H27D C27A H27E 109.5 . . ?
C26A C27A H27F 109.5 . . ?
H27D C27A H27F 109.5 . . ?
H27E C27A H27F 109.5 . . ?
C29A C28A C25 123.8(18) . . ?
C29A C28A H28C 106.4 . . ?
C25 C28A H28C 106.4 . . ?
C29A C28A H28D 106.4 . . ?
C25 C28A H28D 106.4 . . ?
H28C C28A H28D 106.5 . . ?
C28A C29A H29D 109.5 . . ?
C28A C29A H29E 109.5 . . ?
H29D C29A H29E 109.5 . . ?
C28A C29A H29F 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
N1 C30 C31 112.17(15) . . ?
N1 C30 C33 110.73(15) . . ?
C31 C30 C33 116.30(16) . . ?
N1 C30 H30 105.6 . . ?
C31 C30 H30 105.6 . . ?
C33 C30 H30 105.6 . . ?
C32 C31 C30 113.50(16) . . ?
C32 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
C32 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C30 112.81(16) . . ?
C34 C33 H33A 109.0 . . ?
C30 C33 H33A 109.0 . . ?
C34 C33 H33B 109.0 . . ?
C30 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C7 171.21(17) . . ?
C35 C36 C37 179.00(19) . . ?
C36 C37 C38 114.22(17) . . ?
C36 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
C36 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 C39 112.59(16) . . ?
C37 C38 H38A 109.1 . . ?
C39 C38 H38A 109.1 . . ?
C37 C38 H38B 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.8 . . ?
C40 C39 C38 114.58(16) . . ?
C40 C39 H39A 108.6 . . ?
C38 C39 H39A 108.6 . . ?
C40 C39 H39B 108.6 . . ?
C38 C39 H39B 108.6 . . ?
H39A C39 H39B 107.6 . . ?
C39 C40 C41 112.98(16) . . ?
C39 C40 H40A 109.0 . . ?
C41 C40 H40A 109.0 . . ?
C39 C40 H40B 109.0 . . ?
C41 C40 H40B 109.0 . . ?
H40A C40 H40B 107.8 . . ?
C42 C41 C40 113.91(18) . . ?
C42 C41 H41A 108.8 . . ?
C40 C41 H41A 108.8 . . ?
C42 C41 H41B 108.8 . . ?
C40 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C36A C35A C4A 154(3) . . ?
C35A C36A C37A 158(3) . . ?
C36A C37A C38A 120(3) . . ?
C36A C37A H37C 107.4 . . ?
C38A C37A H37C 107.4 . . ?
C36A C37A H37D 107.4 . . ?
C38A C37A H37D 107.4 . . ?
H37C C37A H37D 106.9 . . ?
C37A C38A C39A 112(2) . . ?
C37A C38A H38C 109.3 . . ?
C39A C38A H38C 109.3 . . ?
C37A C38A H38D 109.3 . . ?
C39A C38A H38D 109.3 . . ?
H38C C38A H38D 108.0 . . ?
C40A C39A C38A 108(3) . . ?
C40A C39A H39C 110.1 . . ?
C38A C39A H39C 110.1 . . ?
C40A C39A H39D 110.1 . . ?
C38A C39A H39D 110.1 . . ?
H39C C39A H39D 108.4 . . ?
C41A C40A C39A 115(3) . . ?
C41A C40A H40C 108.6 . . ?
C39A C40A H40C 108.6 . . ?
C41A C40A H40D 108.6 . . ?
C39A C40A H40D 108.6 . . ?
H40C C40A H40D 107.5 . . ?
C40A C41A C42A 126(3) . . ?
C40A C41A H41C 105.8 . . ?
C42A C41A H41C 105.8 . . ?
C40A C41A H41D 105.8 . . ?
C42A C41A H41D 105.8 . . ?
H41C C41A H41D 106.2 . . ?
C41A C42A H42D 109.5 . . ?
C41A C42A H42E 109.5 . . ?
H42D C42A H42E 109.5 . . ?
C41A C42A H42F 109.5 . . ?
H42D C42A H42F 109.5 . . ?
H42E C42A H42F 109.5 . . ?
C46 C43 C45 109.14(14) . . ?
C46 C43 C44 108.61(15) . . ?
C45 C43 C44 108.64(14) . . ?
C46 C43 Si1 111.70(11) . . ?
C45 C43 Si1 110.27(12) . . ?
C44 C43 Si1 108.42(11) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C48 C47 C50 108.68(15) . . ?
C48 C47 C49 109.37(14) . . ?
C50 C47 C49 108.17(14) . . ?
C48 C47 Si1 111.61(12) . . ?
C50 C47 Si1 107.39(11) . . ?
C49 C47 Si1 111.49(12) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 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
O6 Si1 O5 C15 41.01(13) . . . . ?
C43 Si1 O5 C15 157.72(12) . . . . ?
C47 Si1 O5 C15 -70.94(13) . . . . ?
O5 Si1 O6 C19 36.22(13) . . . . ?
C43 Si1 O6 C19 -76.09(14) . . . . ?
C47 Si1 O6 C19 152.91(13) . . . . ?
C24 N1 C1 O1 -176.60(17) . . . . ?
C30 N1 C1 O1 2.7(2) . . . . ?
C24 N1 C1 C2 3.1(2) . . . . ?
C30 N1 C1 C2 -177.64(15) . . . . ?
O1 C1 C2 C3 -0.7(3) . . . . ?
N1 C1 C2 C3 179.63(17) . . . . ?
O1 C1 C2 C3A 23.8(16) . . . . ?
N1 C1 C2 C3A -155.9(16) . . . . ?
O1 C1 C2 C22 179.86(16) . . . . ?
N1 C1 C2 C22 0.2(2) . . . . ?
C22 C2 C3 C4 -5.2(3) . . . . ?
C1 C2 C3 C4 175.38(17) . . . . ?
C2 C3 C4 C5 2.6(3) . . . . ?
C22 C2 C3A C4A 17(4) . . . . ?
C1 C2 C3A C4A 175(2) . . . . ?
C2 C3A C4A C5 5(4) . . . . ?
C2 C3A C4A C35A 178(3) . . . . ?
C3 C4 C5 C23 5.6(3) . . . . ?
C3 C4 C5 C6 -175.31(17) . . . . ?
C3A C4A C5 C23 -21(3) . . . . ?
C35A C4A C5 C23 166(2) . . . . ?
C3A C4A C5 C6 -177(2) . . . . ?
C35A C4A C5 C6 11(4) . . . . ?
C4 C5 C6 C7 20.5(3) . . . . ?
C4A C5 C6 C7 -4.6(15) . . . . ?
C23 C5 C6 C7 -160.38(15) . . . . ?
C4 C5 C6 C17 -158.42(16) . . . . ?
C4A C5 C6 C17 176.5(15) . . . . ?
C23 C5 C6 C17 20.7(2) . . . . ?
C17 C6 C7 C8 6.0(2) . . . . ?
C5 C6 C7 C8 -172.90(14) . . . . ?
C17 C6 C7 C35 -172.39(15) . . . . ?
C5 C6 C7 C35 8.7(2) . . . . ?
C6 C7 C8 C9 2.4(2) . . . . ?
C35 C7 C8 C9 -179.06(14) . . . . ?
C7 C8 C9 C13 -5.1(2) . . . . ?
C7 C8 C9 C10 176.00(14) . . . . ?
C11 N2 C10 O2 174.73(15) . . . . ?
C25 N2 C10 O2 -5.4(2) . . . . ?
C11 N2 C10 C9 -6.5(2) . . . . ?
C25 N2 C10 C9 173.40(14) . . . . ?
C8 C9 C10 O2 4.1(2) . . . . ?
C13 C9 C10 O2 -174.75(15) . . . . ?
C8 C9 C10 N2 -174.62(14) . . . . ?
C13 C9 C10 N2 6.5(2) . . . . ?
C10 N2 C11 O3 -178.78(15) . . . . ?
C25 N2 C11 O3 1.3(2) . . . . ?
C10 N2 C11 C12 1.7(2) . . . . ?
C25 N2 C11 C12 -178.17(14) . . . . ?
O3 C11 C12 C14 1.3(2) . . . . ?
N2 C11 C12 C14 -179.26(15) . . . . ?
O3 C11 C12 C13 -176.00(16) . . . . ?
N2 C11 C12 C13 3.5(2) . . . . ?
C14 C12 C13 C9 179.35(15) . . . . ?
C11 C12 C13 C9 -3.4(2) . . . . ?
C14 C12 C13 C17 -0.5(2) . . . . ?
C11 C12 C13 C17 176.78(14) . . . . ?
C8 C9 C13 C12 179.46(14) . . . . ?
C10 C9 C13 C12 -1.7(2) . . . . ?
C8 C9 C13 C17 -0.7(2) . . . . ?
C10 C9 C13 C17 178.19(14) . . . . ?
C13 C12 C14 C15 -4.3(2) . . . . ?
C11 C12 C14 C15 178.35(15) . . . . ?
Si1 O5 C15 C14 120.56(13) . . . . ?
Si1 O5 C15 C16 -63.72(19) . . . . ?
C12 C14 C15 O5 177.07(14) . . . . ?
C12 C14 C15 C16 1.3(2) . . . . ?
O5 C15 C16 C17 -169.13(14) . . . . ?
C14 C15 C16 C17 6.3(2) . . . . ?
O5 C15 C16 C18 8.2(2) . . . . ?
C14 C15 C16 C18 -176.36(15) . . . . ?
C12 C13 C17 C6 -171.18(14) . . . . ?
C9 C13 C17 C6 9.0(2) . . . . ?
C12 C13 C17 C16 8.3(2) . . . . ?
C9 C13 C17 C16 -171.54(14) . . . . ?
C7 C6 C17 C13 -11.5(2) . . . . ?
C5 C6 C17 C13 167.47(14) . . . . ?
C7 C6 C17 C16 169.03(14) . . . . ?
C5 C6 C17 C16 -12.0(2) . . . . ?
C15 C16 C17 C13 -10.9(2) . . . . ?
C18 C16 C17 C13 171.52(14) . . . . ?
C15 C16 C17 C6 168.52(14) . . . . ?
C18 C16 C17 C6 -9.0(2) . . . . ?
C15 C16 C18 C19 26.1(2) . . . . ?
C17 C16 C18 C19 -156.59(15) . . . . ?
C15 C16 C18 C23 -155.92(15) . . . . ?
C17 C16 C18 C23 21.4(2) . . . . ?
Si1 O6 C19 C18 -64.1(2) . . . . ?
Si1 O6 C19 C20 120.19(14) . . . . ?
C23 C18 C19 O6 -165.90(14) . . . . ?
C16 C18 C19 O6 12.1(2) . . . . ?
C23 C18 C19 C20 9.5(2) . . . . ?
C16 C18 C19 C20 -172.47(15) . . . . ?
O6 C19 C20 C21 175.06(15) . . . . ?
C18 C19 C20 C21 -0.7(3) . . . . ?
C19 C20 C21 C22 -5.1(2) . . . . ?
C19 C20 C21 C24 176.76(15) . . . . ?
C3 C2 C22 C21 178.64(17) . . . . ?
C3A C2 C22 C21 155.9(15) . . . . ?
C1 C2 C22 C21 -1.9(2) . . . . ?
C3 C2 C22 C23 -0.4(3) . . . . ?
C3A C2 C22 C23 -23.2(15) . . . . ?
C1 C2 C22 C23 179.03(15) . . . . ?
C20 C21 C22 C2 -177.51(15) . . . . ?
C24 C21 C22 C2 0.6(2) . . . . ?
C20 C21 C22 C23 1.5(2) . . . . ?
C24 C21 C22 C23 179.67(14) . . . . ?
C2 C22 C23 C5 8.5(2) . . . . ?
C21 C22 C23 C5 -170.59(15) . . . . ?
C2 C22 C23 C18 -173.31(15) . . . . ?
C21 C22 C23 C18 7.6(2) . . . . ?
C4 C5 C23 C22 -10.8(2) . . . . ?
C4A C5 C23 C22 15.1(15) . . . . ?
C6 C5 C23 C22 170.02(14) . . . . ?
C4 C5 C23 C18 170.95(16) . . . . ?
C4A C5 C23 C18 -163.2(15) . . . . ?
C6 C5 C23 C18 -8.2(2) . . . . ?
C19 C18 C23 C22 -12.9(2) . . . . ?
C16 C18 C23 C22 168.93(14) . . . . ?
C19 C18 C23 C5 165.29(14) . . . . ?
C16 C18 C23 C5 -12.9(2) . . . . ?
C1 N1 C24 O4 176.23(17) . . . . ?
C30 N1 C24 O4 -3.0(3) . . . . ?
C1 N1 C24 C21 -4.3(2) . . . . ?
C30 N1 C24 C21 176.42(15) . . . . ?
C20 C21 C24 O4 0.0(3) . . . . ?
C22 C21 C24 O4 -178.14(16) . . . . ?
C20 C21 C24 N1 -179.48(15) . . . . ?
C22 C21 C24 N1 2.4(2) . . . . ?
C11 N2 C25 C26A -97.1(6) . . . . ?
C10 N2 C25 C26A 83.0(6) . . . . ?
C11 N2 C25 C28 73.51(19) . . . . ?
C10 N2 C25 C28 -106.41(18) . . . . ?
C11 N2 C25 C26 -58.8(2) . . . . ?
C10 N2 C25 C26 121.24(18) . . . . ?
C11 N2 C25 C28A 117.7(4) . . . . ?
C10 N2 C25 C28A -62.2(4) . . . . ?
C28 C25 C26 C27 74.3(3) . . . . ?
N2 C25 C26 C27 -155.7(2) . . . . ?
N2 C25 C28 C29 58.5(4) . . . . ?
C26 C25 C28 C29 -170.9(3) . . . . ?
N2 C25 C26A C27A 158.8(17) . . . . ?
C28A C25 C26A C27A -59.8(19) . . . . ?
C26A C25 C28A C29A 170.7(19) . . . . ?
N2 C25 C28A C29A -47(2) . . . . ?
C24 N1 C30 C31 65.8(2) . . . . ?
C1 N1 C30 C31 -113.52(17) . . . . ?
C24 N1 C30 C33 -65.9(2) . . . . ?
C1 N1 C30 C33 114.74(17) . . . . ?
N1 C30 C31 C32 57.6(2) . . . . ?
C33 C30 C31 C32 -173.55(16) . . . . ?
N1 C30 C33 C34 -65.91(19) . . . . ?
C31 C30 C33 C34 164.53(16) . . . . ?
C36 C37 C38 C39 -174.81(17) . . . . ?
C37 C38 C39 C40 -63.0(2) . . . . ?
C38 C39 C40 C41 -175.20(17) . . . . ?
C39 C40 C41 C42 178.51(19) . . . . ?
C3A C4A C35A C36A 20(8) . . . . ?
C5 C4A C35A C36A -167(5) . . . . ?
C4A C35A C36A C37A 147(7) . . . . ?
C35A C36A C37A C38A -149(7) . . . . ?
C36A C37A C38A C39A 177(3) . . . . ?
C37A C38A C39A C40A -160(3) . . . . ?
C38A C39A C40A C41A 179(3) . . . . ?
C39A C40A C41A C42A -172(3) . . . . ?
O6 Si1 C43 C46 -167.71(11) . . . . ?
O5 Si1 C43 C46 81.39(13) . . . . ?
C47 Si1 C43 C46 -44.93(15) . . . . ?
O6 Si1 C43 C45 -46.17(13) . . . . ?
O5 Si1 C43 C45 -157.07(11) . . . . ?
C47 Si1 C43 C45 76.61(14) . . . . ?
O6 Si1 C43 C44 72.65(13) . . . . ?
O5 Si1 C43 C44 -38.25(13) . . . . ?
C47 Si1 C43 C44 -164.57(11) . . . . ?
O6 Si1 C47 C48 71.66(13) . . . . ?
O5 Si1 C47 C48 -177.58(12) . . . . ?
C43 Si1 C47 C48 -54.19(15) . . . . ?
O6 Si1 C47 C50 -47.37(12) . . . . ?
O5 Si1 C47 C50 63.40(13) . . . . ?
C43 Si1 C47 C50 -173.21(11) . . . . ?
O6 Si1 C47 C49 -165.70(12) . . . . ?
O5 Si1 C47 C49 -54.93(13) . . . . ?
C43 Si1 C47 C49 68.45(14) . . . . ?

_refine_diff_density_max         0.330
_refine_diff_density_min         -0.269
_refine_diff_density_rms         0.042

####################################################################### 
# 
# 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_ON57_a
_database_code_depnum_ccdc_archive 'CCDC 2284412'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C68 H56 B N4 O12), 2(C16 H36 N), C6 H12, 0.5(C6 H14)'
_chemical_formula_sum            'C177 H203 B2 N10 O24'
_chemical_formula_weight         2876.12

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0008 0.0005 '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                   22.679(6)
_cell_length_b                   17.614(7)
_cell_length_c                   38.697(6)
_cell_angle_alpha                90
_cell_angle_beta                 97.286(3)
_cell_angle_gamma                90
_cell_volume                     15333(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    116421
_cell_measurement_theta_min      0.863
_cell_measurement_theta_max      28.034

_exptl_crystal_description       needle
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_F_000             6148
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.062
_shelx_estimated_absorpt_T_min   0.988
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.61991
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            276732
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.863
_diffrn_reflns_theta_max         28.034
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.790
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.790
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.790
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             44240
_reflns_number_gt                33320
_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       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1213P)²+3.7761P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         44240
_refine_ls_number_parameters     2134
_refine_ls_number_restraints     288
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.2096
_refine_ls_wR_factor_gt          0.1910
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.046
_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
O1_1 O 0.68625(7) 0.99830(7) 0.85276(3) 0.0557(3) Uani 1 1 d . . . . .
O2_1 O 0.66072(7) 1.24343(6) 0.81618(3) 0.0524(3) Uani 1 1 d . . . . .
O3_1 O 0.57935(7) 1.03775(8) 0.53695(3) 0.0601(3) Uani 1 1 d . . . . .
O4_1 O 0.62889(7) 0.79838(7) 0.57345(3) 0.0536(3) Uani 1 1 d . . . . .
O5_1 O 0.62384(7) 0.56955(7) 0.60834(3) 0.0603(4) Uani 1 1 d . . . . .
O6_1 O 0.64543(6) 0.32568(6) 0.64676(3) 0.0521(3) Uani 1 1 d . . . . .
O7_1 O 0.75854(7) 0.54141(8) 0.92281(3) 0.0569(3) Uani 1 1 d . . . . .
O8_1 O 0.73316(7) 0.78413(7) 0.88272(3) 0.0544(3) Uani 1 1 d . . . . .
O9_1 O 0.64652(5) 0.84206(5) 0.74662(3) 0.0364(2) Uani 1 1 d . . . . .
O10_1 O 0.70691(5) 0.82466(5) 0.70046(3) 0.0376(2) Uani 1 1 d . . . . .
O11_1 O 0.63882(5) 0.72822(5) 0.71568(3) 0.0359(2) Uani 1 1 d . . . . .
O12_1 O 0.73002(5) 0.75594(5) 0.75217(3) 0.0365(2) Uani 1 1 d . . . . .
N1_1 N 0.67402(7) 1.12163(7) 0.83531(3) 0.0432(3) Uani 1 1 d . . . . .
N2_1 N 0.60829(7) 0.91819(8) 0.55423(3) 0.0451(3) Uani 1 1 d . . . . .
N3_1 N 0.63902(7) 0.44736(8) 0.62627(3) 0.0491(3) Uani 1 1 d . . . . .
N4_1 N 0.74877(7) 0.66371(8) 0.90378(3) 0.0444(3) Uani 1 1 d . . . . .
C1_1 C 0.66191(6) 0.91582(7) 0.75080(4) 0.0340(3) Uani 1 1 d . . . . .
C2_1 C 0.67386(7) 0.94273(8) 0.78514(4) 0.0356(3) Uani 1 1 d . . . . .
H2_1 H 0.681154 0.908223 0.803374 0.043 Uiso 1 1 calc R U . . .
C3_1 C 0.67497(7) 1.01933(8) 0.79226(4) 0.0355(3) Uani 1 1 d . . . . .
C4_1 C 0.66328(6) 1.07208(7) 0.76491(3) 0.0336(3) Uani 1 1 d . . . . .
C5_1 C 0.65490(6) 1.04611(7) 0.72997(3) 0.0325(2) Uani 1 1 d . . . . .
C6_1 C 0.65602(7) 1.14917(8) 0.77265(4) 0.0373(3) Uani 1 1 d . . . . .
C7_1 C 0.63825(8) 1.19946(8) 0.74620(4) 0.0412(3) Uani 1 1 d . . . . .
H7_1 H 0.632579 1.250302 0.751355 0.049 Uiso 1 1 calc R U . . .
C8_1 C 0.62868(7) 1.17486(8) 0.71181(4) 0.0388(3) Uani 1 1 d . . . . .
H8_1 H 0.616498 1.209768 0.694322 0.047 Uiso 1 1 calc R U . . .
C9_1 C 0.63685(6) 1.09934(7) 0.70283(4) 0.0338(3) Uani 1 1 d . . . . .
C10_1 C 0.62417(6) 1.07228(7) 0.66690(4) 0.0346(3) Uani 1 1 d . . . . .
C11_1 C 0.63349(6) 0.99417(7) 0.65967(3) 0.0338(3) Uani 1 1 d . . . . .
C12_1 C 0.60438(7) 1.12067(8) 0.63932(4) 0.0412(3) Uani 1 1 d . . . . .
H12_1 H 0.598263 1.171728 0.643843 0.049 Uiso 1 1 calc R U . . .
C13_1 C 0.59359(8) 1.09443(9) 0.60529(4) 0.0439(3) Uani 1 1 d . . . . .
H13_1 H 0.579199 1.127695 0.587530 0.053 Uiso 1 1 calc R U . . .
C14_1 C 0.60397(7) 1.01957(9) 0.59750(4) 0.0408(3) Uani 1 1 d . . . . .
C15_1 C 0.62459(7) 0.96898(8) 0.62455(4) 0.0363(3) Uani 1 1 d . . . . .
C16_1 C 0.63707(7) 0.89312(8) 0.61668(4) 0.0384(3) Uani 1 1 d . . . . .
C17_1 C 0.66226(7) 0.84518(8) 0.64275(4) 0.0392(3) Uani 1 1 d . . . . .
H17_1 H 0.672170 0.795844 0.637159 0.047 Uiso 1 1 calc R U . . .
C18_1 C 0.67316(7) 0.86958(7) 0.67750(4) 0.0354(3) Uani 1 1 d . . . . .
C19_1 C 0.65417(6) 0.94185(7) 0.68676(3) 0.0334(3) Uani 1 1 d . . . . .
C20_1 C 0.65879(6) 0.96692(7) 0.72272(3) 0.0325(2) Uani 1 1 d . . . . .
C21_1 C 0.67965(8) 1.04406(9) 0.82889(4) 0.0416(3) Uani 1 1 d . . . . .
C22_1 C 0.66392(8) 1.17659(8) 0.80903(4) 0.0422(3) Uani 1 1 d . . . . .
C23_1 C 0.59606(8) 0.99445(9) 0.56065(4) 0.0466(3) Uani 1 1 d . . . . .
C24_1 C 0.62486(8) 0.86540(9) 0.58037(4) 0.0440(3) Uani 1 1 d . . . . .
C25_1 C 0.65668(6) 0.65662(7) 0.70978(4) 0.0338(3) Uani 1 1 d . . . . .
C26_1 C 0.64637(7) 0.62920(8) 0.67553(4) 0.0378(3) Uani 1 1 d . . . . .
H26_1 H 0.636155 0.663022 0.657298 0.045 Uiso 1 1 calc R U . . .
C27_1 C 0.65113(7) 0.55294(8) 0.66845(4) 0.0378(3) Uani 1 1 d . . . . .
C28_1 C 0.66458(6) 0.50084(7) 0.69589(4) 0.0348(3) Uani 1 1 d . . . . .
C29_1 C 0.67780(6) 0.52815(7) 0.73052(3) 0.0331(2) Uani 1 1 d . . . . .
C30_1 C 0.66312(7) 0.42264(8) 0.68897(4) 0.0373(3) Uani 1 1 d . . . . .
C31_1 C 0.67307(7) 0.37200(8) 0.71631(4) 0.0384(3) Uani 1 1 d . . . . .
H31_1 H 0.672651 0.320152 0.711758 0.046 Uiso 1 1 calc R U . . .
C32_1 C 0.68370(7) 0.39734(8) 0.75053(4) 0.0373(3) Uani 1 1 d . . . . .
H32_1 H 0.689297 0.362013 0.768509 0.045 Uiso 1 1 calc R U . . .
C33_1 C 0.68616(6) 0.47459(7) 0.75853(4) 0.0339(3) Uani 1 1 d . . . . .
C34_1 C 0.69612(6) 0.50240(7) 0.79443(4) 0.0341(3) Uani 1 1 d . . . . .
C35_1 C 0.70439(6) 0.58195(7) 0.80017(3) 0.0332(3) Uani 1 1 d . . . . .
C36_1 C 0.70049(7) 0.45391(8) 0.82318(4) 0.0386(3) Uani 1 1 d . . . . .
H36_1 H 0.693399 0.402303 0.819699 0.046 Uiso 1 1 calc R U . . .
C37_1 C 0.71521(7) 0.48109(8) 0.85695(4) 0.0409(3) Uani 1 1 d . . . . .
H37_1 H 0.718068 0.447492 0.875623 0.049 Uiso 1 1 calc R U . . .
C38_1 C 0.72563(7) 0.55755(8) 0.86297(4) 0.0388(3) Uani 1 1 d . . . . .
C39_1 C 0.71954(6) 0.60869(8) 0.83467(4) 0.0352(3) Uani 1 1 d . . . . .
C40_1 C 0.72918(7) 0.68697(8) 0.84066(4) 0.0375(3) Uani 1 1 d . . . . .
C41_1 C 0.73030(7) 0.73572(8) 0.81294(4) 0.0376(3) Uani 1 1 d . . . . .
H41_1 H 0.738899 0.786777 0.817110 0.045 Uiso 1 1 calc R U . . .
C42_1 C 0.71864(6) 0.70952(7) 0.77839(4) 0.0346(3) Uani 1 1 d . . . . .
C43_1 C 0.69962(6) 0.63463(7) 0.77192(3) 0.0332(2) Uani 1 1 d . . . . .
C44_1 C 0.67901(6) 0.60774(7) 0.73696(3) 0.0324(2) Uani 1 1 d . . . . .
C45_1 C 0.63733(8) 0.52554(9) 0.63227(4) 0.0455(3) Uani 1 1 d . . . . .
C46_1 C 0.64910(8) 0.39347(9) 0.65313(4) 0.0431(3) Uani 1 1 d . . . . .
C47_1 C 0.74575(7) 0.58503(9) 0.89862(4) 0.0435(3) Uani 1 1 d . . . . .
C48_1 C 0.73704(7) 0.71686(9) 0.87669(4) 0.0428(3) Uani 1 1 d . . . . .
C49_1 C 0.67685(9) 1.14604(10) 0.87232(4) 0.0506(4) Uani 1 1 d D . . . .
H49A_1 H 0.680079 1.099105 0.886028 0.061 Uiso 0.862(5) 1 calc R U P A 1
H49B_1 H 0.668501 1.200416 0.869423 0.061 Uiso 0.138(5) 1 calc R U P A 2
C50_1 C 0.73355(13) 1.18982(19) 0.88377(6) 0.0599(7) Uani 0.862(5) 1 d D . P A
1
H50A_1 H 0.730285 1.239928 0.873307 0.072 Uiso 0.862(5) 1 calc R U P A 1
H50B_1 H 0.766543 1.164005 0.875161 0.072 Uiso 0.862(5) 1 calc R U P A 1
C51_1 C 0.7471(3) 1.1983(3) 0.92329(9) 0.0823(12) Uani 0.862(5) 1 d D U P A 1
H51A_1 H 0.783304 1.226362 0.928886 0.123 Uiso 0.862(5) 1 calc R U P A 1
H51B_1 H 0.715056 1.224899 0.931978 0.123 Uiso 0.862(5) 1 calc R U P A 1
H51C_1 H 0.751335 1.148932 0.933833 0.123 Uiso 0.862(5) 1 calc R U P A 1
C52_1 C 0.61903(11) 1.18356(12) 0.87986(5) 0.0541(6) Uani 0.862(5) 1 d D . P A
1
H52A_1 H 0.619573 1.188040 0.904880 0.065 Uiso 0.862(5) 1 calc R U P A 1
H52B_1 H 0.617133 1.234447 0.870196 0.065 Uiso 0.862(5) 1 calc R U P A 1
C53_1 C 0.5633(2) 1.1402(4) 0.8650(2) 0.0736(11) Uani 0.862(5) 1 d D U P A 1
H53A_1 H 0.558636 1.143089 0.839986 0.110 Uiso 0.862(5) 1 calc R U P A 1
H53B_1 H 0.529165 1.162173 0.873463 0.110 Uiso 0.862(5) 1 calc R U P A 1
H53C_1 H 0.566972 1.087986 0.872047 0.110 Uiso 0.862(5) 1 calc R U P A 1
C54_1 C 0.60195(9) 0.89353(11) 0.51690(4) 0.0535(4) Uani 1 1 d D . . . .
H54A_1 H 0.598367 0.941093 0.503663 0.064 Uiso 0.719(6) 1 calc R U P B 1
H54B_1 H 0.612581 0.840212 0.521463 0.064 Uiso 0.281(6) 1 calc R U P B 2
C55_1 C 0.65567(11) 0.85723(13) 0.50670(6) 0.0444(6) Uani 0.719(6) 1 d D . P B
1
H55A_1 H 0.651254 0.853529 0.481498 0.053 Uiso 0.719(6) 1 calc R U P B 1
H55B_1 H 0.658024 0.805931 0.515889 0.053 Uiso 0.719(6) 1 calc R U P B 1
C56_1 C 0.71492(10) 0.89797(14) 0.51896(5) 0.0650(5) Uani 1 1 d D . . . .
H56A_1 H 0.712044 0.950234 0.511914 0.097 Uiso 0.719(6) 1 calc R U P B 1
H56B_1 H 0.746481 0.873903 0.508710 0.097 Uiso 0.719(6) 1 calc R U P B 1
H56C_1 H 0.723063 0.895103 0.543885 0.097 Uiso 0.719(6) 1 calc R U P B 1
H56D_1 H 0.717049 0.913879 0.542816 0.097 Uiso 0.281(6) 1 calc R U P B 2
H56E_1 H 0.744503 0.924380 0.507929 0.097 Uiso 0.281(6) 1 calc R U P B 2
H56F_1 H 0.721915 0.844294 0.518078 0.097 Uiso 0.281(6) 1 calc R U P B 2
C57_1 C 0.54295(19) 0.8538(2) 0.50679(9) 0.0471(8) Uani 0.719(6) 1 d D . P B 1
H57A_1 H 0.511068 0.887154 0.511808 0.057 Uiso 0.719(6) 1 calc R U P B 1
H57B_1 H 0.541516 0.808575 0.520949 0.057 Uiso 0.719(6) 1 calc R U P B 1
C58_1 C 0.53253(10) 0.83134(11) 0.46839(4) 0.0573(4) Uani 1 1 d D . . . .
H58A_1 H 0.535104 0.875612 0.454191 0.086 Uiso 0.719(6) 1 calc R U P B 1
H58B_1 H 0.493790 0.809053 0.463223 0.086 Uiso 0.719(6) 1 calc R U P B 1
H58C_1 H 0.562158 0.795227 0.463621 0.086 Uiso 0.719(6) 1 calc R U P B 1
H58D_1 H 0.547070 0.857454 0.449404 0.086 Uiso 0.281(6) 1 calc R U P B 2
H58E_1 H 0.490676 0.822233 0.462801 0.086 Uiso 0.281(6) 1 calc R U P B 2
H58F_1 H 0.552960 0.783780 0.472311 0.086 Uiso 0.281(6) 1 calc R U P B 2
C59_1 C 0.62416(11) 0.41836(11) 0.58971(5) 0.0638(5) Uani 1 1 d D . . . .
H59A_1 H 0.634109 0.364194 0.590499 0.077 Uiso 0.819(5) 1 calc R U P C 1
H59B_1 H 0.613731 0.465810 0.577181 0.077 Uiso 0.181(5) 1 calc R U P C 2
C60_1 C 0.66060(14) 0.45372(13) 0.56377(5) 0.0601(8) Uani 0.819(5) 1 d D . P C
1
H60A_1 H 0.646691 0.505208 0.559027 0.072 Uiso 0.819(5) 1 calc R U P C 1
H60B_1 H 0.653572 0.425511 0.542113 0.072 Uiso 0.819(5) 1 calc R U P C 1
C61_1 C 0.7273(2) 0.4560(3) 0.57548(12) 0.0636(9) Uani 0.819(5) 1 d D U P C 1
H61A_1 H 0.747055 0.479148 0.557642 0.095 Uiso 0.819(5) 1 calc R U P C 1
H61B_1 H 0.735013 0.485050 0.596559 0.095 Uiso 0.819(5) 1 calc R U P C 1
H61C_1 H 0.741905 0.405218 0.579616 0.095 Uiso 0.819(5) 1 calc R U P C 1
C62_1 C 0.55745(16) 0.4231(2) 0.57821(8) 0.0781(10) Uani 0.819(5) 1 d D . P C 1
H62A_1 H 0.550265 0.418184 0.553064 0.094 Uiso 0.819(5) 1 calc R U P C 1
H62B_1 H 0.543448 0.472800 0.584250 0.094 Uiso 0.819(5) 1 calc R U P C 1
C63_1 C 0.5214(2) 0.3625(3) 0.59454(11) 0.0977(13) Uani 0.819(5) 1 d D U P C 1
H63A_1 H 0.480016 0.368746 0.586231 0.147 Uiso 0.819(5) 1 calc R U P C 1
H63B_1 H 0.534261 0.313055 0.588222 0.147 Uiso 0.819(5) 1 calc R U P C 1
H63C_1 H 0.527437 0.367722 0.619437 0.147 Uiso 0.819(5) 1 calc R U P C 1
C64_1 C 0.76451(9) 0.69307(12) 0.94005(4) 0.0553(4) Uani 1 1 d D . . . .
H64A_1 H 0.756470 0.747511 0.937131 0.066 Uiso 0.573(6) 1 calc R U P D 1
H64B_1 H 0.776896 0.646771 0.953028 0.066 Uiso 0.427(6) 1 calc R U P D 2
C65_1 C 0.82883(16) 0.6919(3) 0.95149(9) 0.0606(11) Uani 0.573(6) 1 d D . P D 1
H65A_1 H 0.840249 0.639196 0.955326 0.073 Uiso 0.573(6) 1 calc R U P D 1
H65B_1 H 0.848339 0.709753 0.932120 0.073 Uiso 0.573(6) 1 calc R U P D 1
C66_1 C 0.85400(13) 0.73413(15) 0.98219(7) 0.0810(7) Uani 1 1 d D . . . .
H66A_1 H 0.843964 0.786871 0.979180 0.122 Uiso 0.573(6) 1 calc R U P D 1
H66B_1 H 0.896443 0.728519 0.985312 0.122 Uiso 0.573(6) 1 calc R U P D 1
H66C_1 H 0.838179 0.714860 1.002319 0.122 Uiso 0.573(6) 1 calc R U P D 1
H66D_1 H 0.825541 0.740987 0.998296 0.122 Uiso 0.427(6) 1 calc R U P D 2
H66E_1 H 0.883555 0.773339 0.985669 0.122 Uiso 0.427(6) 1 calc R U P D 2
H66F_1 H 0.872732 0.685453 0.986006 0.122 Uiso 0.427(6) 1 calc R U P D 2
C67_1 C 0.72188(17) 0.6701(3) 0.96524(8) 0.0572(10) Uani 0.573(6) 1 d D . P D 1
H67A_1 H 0.732231 0.618965 0.973161 0.069 Uiso 0.573(6) 1 calc R U P D 1
H67B_1 H 0.728987 0.703084 0.985405 0.069 Uiso 0.573(6) 1 calc R U P D 1
C68_1 C 0.65955(12) 0.6712(2) 0.95354(7) 0.0886(9) Uani 1 1 d D . . . .
H68A_1 H 0.648240 0.720864 0.944864 0.133 Uiso 0.573(6) 1 calc R U P D 1
H68B_1 H 0.637976 0.659007 0.972611 0.133 Uiso 0.573(6) 1 calc R U P D 1
H68C_1 H 0.650541 0.634527 0.935287 0.133 Uiso 0.573(6) 1 calc R U P D 1
H68D_1 H 0.646765 0.658627 0.929625 0.133 Uiso 0.427(6) 1 calc R U P D 2
H68E_1 H 0.629211 0.700365 0.962615 0.133 Uiso 0.427(6) 1 calc R U P D 2
H68F_1 H 0.666699 0.625407 0.966860 0.133 Uiso 0.427(6) 1 calc R U P D 2
B1_1 B 0.68084(7) 0.78770(8) 0.72864(4) 0.0355(3) Uani 1 1 d . . . . .
C50A_1 C 0.7454(7) 1.1480(14) 0.8889(4) 0.072(5) Uani 0.138(5) 1 d D U P A 2
H50C_1 H 0.763783 1.098216 0.889037 0.086 Uiso 0.138(5) 1 calc R U P A 2
H50D_1 H 0.768380 1.183961 0.877143 0.086 Uiso 0.138(5) 1 calc R U P A 2
C51A_1 C 0.737(2) 1.175(2) 0.9263(7) 0.106(8) Uani 0.138(5) 1 d D U P A 2
H51D_1 H 0.775091 1.179130 0.940139 0.159 Uiso 0.138(5) 1 calc R U P A 2
H51E_1 H 0.717594 1.223435 0.925036 0.159 Uiso 0.138(5) 1 calc R U P A 2
H51F_1 H 0.713051 1.138689 0.936791 0.159 Uiso 0.138(5) 1 calc R U P A 2
C52A_1 C 0.6324(7) 1.1243(10) 0.8923(4) 0.073(4) Uani 0.138(5) 1 d D U P A 2
H52C_1 H 0.636726 1.150620 0.914538 0.087 Uiso 0.138(5) 1 calc R U P A 2
H52D_1 H 0.633352 1.069980 0.896538 0.087 Uiso 0.138(5) 1 calc R U P A 2
C53A_1 C 0.5749(15) 1.147(3) 0.8699(13) 0.090(8) Uani 0.138(5) 1 d D U P A 2
H53D_1 H 0.579197 1.197680 0.860930 0.135 Uiso 0.138(5) 1 calc R U P A 2
H53E_1 H 0.542706 1.146894 0.883846 0.135 Uiso 0.138(5) 1 calc R U P A 2
H53F_1 H 0.566567 1.112443 0.850937 0.135 Uiso 0.138(5) 1 calc R U P A 2
C55A_1 C 0.6573(3) 0.9149(4) 0.50120(17) 0.061(2) Uani 0.281(6) 1 d D . P B 2
H55C_1 H 0.654571 0.890855 0.478498 0.073 Uiso 0.281(6) 1 calc R U P B 2
H55D_1 H 0.655770 0.969234 0.497211 0.073 Uiso 0.281(6) 1 calc R U P B 2
C57A_1 C 0.5435(5) 0.8801(7) 0.5013(3) 0.063(3) Uani 0.281(6) 1 d D . P B 2
H57C_1 H 0.525158 0.929087 0.495912 0.076 Uiso 0.281(6) 1 calc R U P B 2
H57D_1 H 0.522264 0.856669 0.518787 0.076 Uiso 0.281(6) 1 calc R U P B 2
C60A_1 C 0.6750(7) 0.3927(10) 0.5722(4) 0.099(4) Uani 0.181(5) 1 d D U P C 2
H60C_1 H 0.660776 0.372031 0.549432 0.118 Uiso 0.181(5) 1 calc R U P C 2
H60D_1 H 0.696787 0.353231 0.585882 0.118 Uiso 0.181(5) 1 calc R U P C 2
C61A_1 C 0.7154(13) 0.4601(18) 0.5684(8) 0.095(6) Uani 0.181(5) 1 d D U P C 2
H61D_1 H 0.748613 0.444182 0.557090 0.143 Uiso 0.181(5) 1 calc R U P C 2
H61E_1 H 0.693642 0.498754 0.554729 0.143 Uiso 0.181(5) 1 calc R U P C 2
H61F_1 H 0.729534 0.480015 0.591057 0.143 Uiso 0.181(5) 1 calc R U P C 2
C62A_1 C 0.5634(7) 0.3741(12) 0.5828(4) 0.094(5) Uani 0.181(5) 1 d D U P C 2
H62C_1 H 0.557483 0.359824 0.558432 0.113 Uiso 0.181(5) 1 calc R U P C 2
H62D_1 H 0.567630 0.327525 0.596263 0.113 Uiso 0.181(5) 1 calc R U P C 2
C63A_1 C 0.5068(10) 0.4137(18) 0.5910(7) 0.131(7) Uani 0.181(5) 1 d D U P C 2
H63D_1 H 0.473497 0.380327 0.585581 0.197 Uiso 0.181(5) 1 calc R U P C 2
H63E_1 H 0.510816 0.426663 0.615293 0.197 Uiso 0.181(5) 1 calc R U P C 2
H63F_1 H 0.500621 0.459116 0.577282 0.197 Uiso 0.181(5) 1 calc R U P C 2
C65A_1 C 0.8211(2) 0.7385(3) 0.94340(10) 0.0488(12) Uani 0.427(6) 1 d D . P D 2
H65C_1 H 0.812121 0.790966 0.937285 0.059 Uiso 0.427(6) 1 calc R U P D 2
H65D_1 H 0.847053 0.718777 0.927421 0.059 Uiso 0.427(6) 1 calc R U P D 2
C67A_1 C 0.7151(2) 0.7164(4) 0.95590(13) 0.0581(14) Uani 0.427(6) 1 d D . P D 2
H67C_1 H 0.704151 0.766401 0.946759 0.070 Uiso 0.427(6) 1 calc R U P D 2
H67D_1 H 0.728857 0.722875 0.980492 0.070 Uiso 0.427(6) 1 calc R U P D 2
O1_2 O 0.33429(7) 0.91293(7) 0.64973(3) 0.0523(3) Uani 1 1 d . . . . .
O2_2 O 0.31743(6) 1.15823(6) 0.68539(3) 0.0467(3) Uani 1 1 d . . . . .
O3_2 O 0.39350(8) 0.95566(8) 0.96571(3) 0.0670(4) Uani 1 1 d . . . . .
O4_2 O 0.36641(7) 0.71171(7) 0.92766(3) 0.0549(3) Uani 1 1 d . . . . .
O5_2 O 0.38773(6) 0.49260(7) 0.89336(3) 0.0521(3) Uani 1 1 d . . . . .
O6_2 O 0.32840(7) 0.25309(7) 0.85950(3) 0.0571(3) Uani 1 1 d . . . . .
O7_2 O 0.25924(6) 0.43829(8) 0.57917(3) 0.0560(3) Uani 1 1 d . . . . .
O8_2 O 0.29972(5) 0.68357(7) 0.61149(3) 0.0468(3) Uani 1 1 d . . . . .
O9_2 O 0.38317(5) 0.76412(5) 0.75993(3) 0.0354(2) Uani 1 1 d . . . . .
O10_2 O 0.31175(5) 0.73048(5) 0.79834(3) 0.0356(2) Uani 1 1 d . . . . .
O11_2 O 0.38524(5) 0.64134(5) 0.78267(3) 0.0369(2) Uani 1 1 d . . . . .
O12_2 O 0.30068(5) 0.68010(5) 0.74216(3) 0.0368(2) Uani 1 1 d . . . . .
N1_2 N 0.32580(6) 1.03617(7) 0.66675(3) 0.0407(3) Uani 1 1 d . . . . .
N2_2 N 0.38054(7) 0.83321(8) 0.94743(3) 0.0488(3) Uani 1 1 d . . . . .
N3_2 N 0.35656(7) 0.37286(8) 0.87753(4) 0.0464(3) Uani 1 1 d . . . . .
N4_2 N 0.27493(6) 0.56225(8) 0.59470(3) 0.0442(3) Uani 1 1 d . . . . .
C1_2 C 0.35843(6) 0.83322(7) 0.75269(4) 0.0335(3) Uani 1 1 d . . . . .
C2_2 C 0.34996(6) 0.85834(8) 0.71806(4) 0.0353(3) Uani 1 1 d . . . . .
H2_2 H 0.353460 0.823954 0.700199 0.042 Uiso 1 1 calc R U . . .
C3_2 C 0.33655(6) 0.93298(8) 0.71000(4) 0.0354(3) Uani 1 1 d . . . . .
C4_2 C 0.33304(6) 0.98621(7) 0.73695(4) 0.0335(3) Uani 1 1 d . . . . .
C5_2 C 0.33833(6) 0.96104(7) 0.77196(4) 0.0327(2) Uani 1 1 d . . . . .
C6_2 C 0.32761(7) 1.06425(8) 0.72918(4) 0.0361(3) Uani 1 1 d . . . . .
C7_2 C 0.32957(7) 1.11635(8) 0.75600(4) 0.0392(3) Uani 1 1 d . . . . .
H7_2 H 0.325857 1.167854 0.750889 0.047 Uiso 1 1 calc R U . . .
C8_2 C 0.33703(7) 1.09264(7) 0.79045(4) 0.0374(3) Uani 1 1 d . . . . .
H8_2 H 0.338759 1.128750 0.808089 0.045 Uiso 1 1 calc R U . . .
C9_2 C 0.34198(6) 1.01598(7) 0.79927(4) 0.0339(3) Uani 1 1 d . . . . .
C10_2 C 0.35560(7) 0.98990(7) 0.83542(4) 0.0352(3) Uani 1 1 d . . . . .
C11_2 C 0.35558(6) 0.91043(7) 0.84248(4) 0.0341(3) Uani 1 1 d . . . . .
C12_2 C 0.36786(8) 1.04006(8) 0.86342(4) 0.0428(3) Uani 1 1 d . . . . .
H12_2 H 0.368733 1.091977 0.859128 0.051 Uiso 1 1 calc R U . . .
C13_2 C 0.37879(8) 1.01389(9) 0.89761(4) 0.0463(3) Uani 1 1 d . . . . .
H13_2 H 0.388248 1.048310 0.915681 0.056 Uiso 1 1 calc R U . . .
C14_2 C 0.37573(8) 0.93746(9) 0.90493(4) 0.0430(3) Uani 1 1 d . . . . .
C15_2 C 0.36300(7) 0.88513(8) 0.87741(4) 0.0366(3) Uani 1 1 d . . . . .
C16_2 C 0.35719(7) 0.80708(8) 0.88464(4) 0.0384(3) Uani 1 1 d . . . . .
C17_2 C 0.34114(7) 0.75660(8) 0.85792(4) 0.0376(3) Uani 1 1 d . . . . .
H17_2 H 0.334570 0.705987 0.863103 0.045 Uiso 1 1 calc R U . . .
C18_2 C 0.33450(6) 0.78025(7) 0.82289(4) 0.0338(3) Uani 1 1 d . . . . .
C19_2 C 0.34635(6) 0.85619(7) 0.81489(3) 0.0325(2) Uani 1 1 d . . . . .
C20_2 C 0.34621(6) 0.88224(7) 0.77950(3) 0.0320(2) Uani 1 1 d . . . . .
C21_2 C 0.33158(7) 0.95816(8) 0.67333(4) 0.0402(3) Uani 1 1 d . . . . .
C22_2 C 0.32275(7) 1.09109(8) 0.69276(4) 0.0392(3) Uani 1 1 d . . . . .
C23_2 C 0.38364(9) 0.91126(10) 0.94149(4) 0.0501(4) Uani 1 1 d . . . . .
C24_2 C 0.36789(8) 0.77899(9) 0.92104(4) 0.0446(3) Uani 1 1 d . . . . .
C25_2 C 0.36278(6) 0.57264(7) 0.78989(4) 0.0357(3) Uani 1 1 d . . . . .
C26_2 C 0.37143(7) 0.54731(8) 0.82454(4) 0.0383(3) Uani 1 1 d . . . . .
H26_2 H 0.386759 0.580774 0.841992 0.046 Uiso 1 1 calc R U . . .
C27_2 C 0.35784(7) 0.47417(8) 0.83340(4) 0.0388(3) Uani 1 1 d . . . . .
C28_2 C 0.33566(7) 0.42233(8) 0.80702(4) 0.0369(3) Uani 1 1 d . . . . .
C29_2 C 0.32618(6) 0.44707(7) 0.77194(4) 0.0352(3) Uani 1 1 d . . . . .
C30_2 C 0.32413(7) 0.34661(8) 0.81570(4) 0.0391(3) Uani 1 1 d . . . . .
C31_2 C 0.30206(7) 0.29648(8) 0.78965(4) 0.0403(3) Uani 1 1 d . . . . .
H31_2 H 0.291744 0.247408 0.795422 0.048 Uiso 1 1 calc R U . . .
C32_2 C 0.29522(7) 0.31896(8) 0.75498(4) 0.0394(3) Uani 1 1 d . . . . .
H32_2 H 0.281175 0.284171 0.737803 0.047 Uiso 1 1 calc R U . . .
C33_2 C 0.30889(6) 0.39234(7) 0.74534(4) 0.0360(3) Uani 1 1 d . . . . .
C34_2 C 0.30641(6) 0.41482(7) 0.70891(4) 0.0360(3) Uani 1 1 d . . . . .
C35_2 C 0.30893(6) 0.49374(7) 0.70082(4) 0.0347(3) Uani 1 1 d . . . . .
C36_2 C 0.29974(7) 0.36175(8) 0.68188(4) 0.0406(3) Uani 1 1 d . . . . .
H36_2 H 0.301383 0.310205 0.687130 0.049 Uiso 1 1 calc R U . . .
C37_2 C 0.29068(7) 0.38479(9) 0.64726(4) 0.0422(3) Uani 1 1 d . . . . .
H37_2 H 0.286343 0.348637 0.629608 0.051 Uiso 1 1 calc R U . . .
C38_2 C 0.28807(7) 0.46117(8) 0.63892(4) 0.0396(3) Uani 1 1 d . . . . .
C39_2 C 0.29789(6) 0.51634(8) 0.66542(4) 0.0367(3) Uani 1 1 d . . . . .
C40_2 C 0.29664(7) 0.59426(8) 0.65685(4) 0.0375(3) Uani 1 1 d . . . . .
C41_2 C 0.30077(7) 0.64794(8) 0.68321(4) 0.0378(3) Uani 1 1 d . . . . .
H41_2 H 0.297943 0.699192 0.677463 0.045 Uiso 1 1 calc R U . . .
C42_2 C 0.30915(6) 0.62645(7) 0.71850(4) 0.0350(3) Uani 1 1 d . . . . .
C43_2 C 0.31944(6) 0.54971(7) 0.72770(4) 0.0344(3) Uani 1 1 d . . . . .
C44_2 C 0.33571(6) 0.52473(7) 0.76339(4) 0.0344(3) Uani 1 1 d . . . . .
C45_2 C 0.36864(8) 0.44904(9) 0.87022(4) 0.0432(3) Uani 1 1 d . . . . .
C46_2 C 0.33573(8) 0.31949(9) 0.85189(4) 0.0447(3) Uani 1 1 d . . . . .
C47_2 C 0.27290(7) 0.48457(10) 0.60231(4) 0.0443(3) Uani 1 1 d . . . . .
C48_2 C 0.29075(7) 0.61828(9) 0.61999(4) 0.0410(3) Uani 1 1 d . . . . .
C49_2 C 0.32405(8) 1.06214(10) 0.62984(4) 0.0465(3) Uani 1 1 d . . . . .
H49_2 H 0.330235 1.016721 0.616127 0.056 Uiso 1 1 calc R U . . .
C50_2 C 0.26264(9) 1.09248(12) 0.61576(4) 0.0534(4) Uani 1 1 d . . . . .
H50A_2 H 0.232676 1.057405 0.621898 0.064 Uiso 1 1 calc R U . . .
H50B_2 H 0.256469 1.140749 0.626830 0.064 Uiso 1 1 calc R U . . .
C51_2 C 0.25455(12) 1.10335(16) 0.57641(5) 0.0735(6) Uani 1 1 d . . . . .
H51A_2 H 0.266932 1.058210 0.565434 0.110 Uiso 1 1 calc R U . . .
H51B_2 H 0.278187 1.145538 0.570550 0.110 Uiso 1 1 calc R U . . .
H51C_2 H 0.213439 1.113161 0.568423 0.110 Uiso 1 1 calc R U . . .
C52_2 C 0.37493(9) 1.11636(12) 0.62484(5) 0.0569(4) Uani 1 1 d . . . . .
H52A_2 H 0.376036 1.123554 0.600080 0.068 Uiso 1 1 calc R U . . .
H52B_2 H 0.366812 1.165298 0.634716 0.068 Uiso 1 1 calc R U . . .
C53_2 C 0.43566(10) 1.08918(16) 0.64137(7) 0.0765(7) Uani 1 1 d . . . . .
H53A_2 H 0.442350 1.038432 0.633700 0.115 Uiso 1 1 calc R U . . .
H53B_2 H 0.437140 1.089762 0.666270 0.115 Uiso 1 1 calc R U . . .
H53C_2 H 0.465842 1.122202 0.634569 0.115 Uiso 1 1 calc R U . . .
C54_2 C 0.38985(10) 0.80506(12) 0.98419(4) 0.0594(5) Uani 1 1 d D . . . .
H54A_2 H 0.386812 0.749686 0.982250 0.071 Uiso 0.712(5) 1 calc R U P E 1
H54B_2 H 0.396278 0.851225 0.998301 0.071 Uiso 0.288(5) 1 calc R U P E 2
C55_2 C 0.34078(16) 0.8277(2) 1.00386(7) 0.0702(10) Uani 0.712(5) 1 d D . P E 1
H55A_2 H 0.343096 0.882040 1.007748 0.084 Uiso 0.712(5) 1 calc R U P E 1
H55B_2 H 0.346783 0.803184 1.026484 0.084 Uiso 0.712(5) 1 calc R U P E 1
C56_2 C 0.27808(12) 0.80841(15) 0.98639(6) 0.0737(6) Uani 1 1 d D . . . .
H56A_2 H 0.272101 0.830175 0.963472 0.111 Uiso 0.712(5) 1 calc R U P E 1
H56B_2 H 0.249255 0.828718 1.000041 0.111 Uiso 0.712(5) 1 calc R U P E 1
H56C_2 H 0.273606 0.754289 0.984733 0.111 Uiso 0.712(5) 1 calc R U P E 1
H56D_2 H 0.282138 0.860542 0.993540 0.111 Uiso 0.288(5) 1 calc R U P E 2
H56E_2 H 0.248220 0.784375 0.998121 0.111 Uiso 0.288(5) 1 calc R U P E 2
H56F_2 H 0.266605 0.806002 0.961672 0.111 Uiso 0.288(5) 1 calc R U P E 2
C57_2 C 0.45312(16) 0.8199(2) 1.00148(7) 0.0709(10) Uani 0.712(5) 1 d D . P E 1
H57A_2 H 0.458101 0.874196 1.004825 0.085 Uiso 0.712(5) 1 calc R U P E 1
H57B_2 H 0.457734 0.796535 1.024369 0.085 Uiso 0.712(5) 1 calc R U P E 1
C58_2 C 0.50143(12) 0.79184(18) 0.98232(7) 0.0846(7) Uani 1 1 d D . . . .
H58A_2 H 0.496984 0.738151 0.978584 0.127 Uiso 0.712(5) 1 calc R U P E 1
H58B_2 H 0.539199 0.801939 0.995719 0.127 Uiso 0.712(5) 1 calc R U P E 1
H58C_2 H 0.499362 0.817271 0.960259 0.127 Uiso 0.712(5) 1 calc R U P E 1
H58D_2 H 0.496585 0.799739 0.957577 0.127 Uiso 0.288(5) 1 calc R U P E 2
H58E_2 H 0.532869 0.755996 0.988555 0.127 Uiso 0.288(5) 1 calc R U P E 2
H58F_2 H 0.511174 0.839149 0.993981 0.127 Uiso 0.288(5) 1 calc R U P E 2
C59_2 C 0.36772(11) 0.34601(12) 0.91464(5) 0.0602(5) Uani 1 1 d D . . . .
H59A_2 H 0.353956 0.293225 0.913661 0.072 Uiso 0.638(3) 1 calc R U P F 1
H59B_2 H 0.386628 0.390394 0.926648 0.072 Uiso 0.362(3) 1 calc R U P F 2
C60_2 C 0.33068(16) 0.3838(2) 0.93850(8) 0.0574(7) Uani 0.638(3) 1 d D . P F 1
H60A_2 H 0.343707 0.436114 0.941639 0.069 Uiso 0.638(3) 1 calc R U P F 1
H60B_2 H 0.337701 0.359115 0.961043 0.069 Uiso 0.638(3) 1 calc R U P F 1
C61_2 C 0.26509(19) 0.3835(3) 0.92661(13) 0.0616(9) Uani 0.638(3) 1 d D . P F 1
H61A_2 H 0.257149 0.410951 0.905105 0.092 Uiso 0.638(3) 1 calc R U P F 1
H61B_2 H 0.244572 0.407136 0.943979 0.092 Uiso 0.638(3) 1 calc R U P F 1
H61C_2 H 0.251592 0.332038 0.923145 0.092 Uiso 0.638(3) 1 calc R U P F 1
C62_2 C 0.43355(16) 0.34043(19) 0.92703(8) 0.0612(8) Uani 0.638(3) 1 d D . P F
1
H62A_2 H 0.450600 0.390843 0.926406 0.073 Uiso 0.638(3) 1 calc R U P F 1
H62B_2 H 0.438485 0.324036 0.951153 0.073 Uiso 0.638(3) 1 calc R U P F 1
C63_2 C 0.46778(14) 0.28890(18) 0.90723(7) 0.0887(8) Uani 1 1 d D . . . .
H63A_2 H 0.454138 0.237770 0.909513 0.133 Uiso 0.638(3) 1 calc R U P F 1
H63B_2 H 0.509176 0.292074 0.916150 0.133 Uiso 0.638(3) 1 calc R U P F 1
H63C_2 H 0.462353 0.303236 0.883098 0.133 Uiso 0.638(3) 1 calc R U P F 1
H63D_2 H 0.460639 0.273113 0.883318 0.133 Uiso 0.362(3) 1 calc R U P F 2
H63E_2 H 0.495738 0.254998 0.919939 0.133 Uiso 0.362(3) 1 calc R U P F 2
H63F_2 H 0.483620 0.339509 0.908464 0.133 Uiso 0.362(3) 1 calc R U P F 2
C64_2 C 0.26026(9) 0.58502(12) 0.55767(4) 0.0567(4) Uani 1 1 d D . . . .
H64A_2 H 0.240472 0.540760 0.546042 0.068 Uiso 0.810(5) 1 calc R U P G 1
H64B_2 H 0.275016 0.637360 0.559112 0.068 Uiso 0.190(5) 1 calc R U P G 2
C65_2 C 0.21490(13) 0.64792(15) 0.55281(7) 0.0634(8) Uani 0.810(5) 1 d D . P G
1
H65A_2 H 0.235145 0.696536 0.554270 0.076 Uiso 0.810(5) 1 calc R U P G 1
H65B_2 H 0.189953 0.645713 0.571383 0.076 Uiso 0.810(5) 1 calc R U P G 1
C66_2 C 0.17559(14) 0.64160(17) 0.51732(8) 0.0963(10) Uani 1 1 d D . . . .
H66A_2 H 0.200403 0.636134 0.499132 0.145 Uiso 0.810(5) 1 calc R U P G 1
H66B_2 H 0.151829 0.686602 0.513301 0.145 Uiso 0.810(5) 1 calc R U P G 1
H66C_2 H 0.150083 0.598123 0.517440 0.145 Uiso 0.810(5) 1 calc R U P G 1
H66D_2 H 0.147169 0.676903 0.524383 0.145 Uiso 0.190(5) 1 calc R U P G 2
H66E_2 H 0.156427 0.609132 0.499368 0.145 Uiso 0.190(5) 1 calc R U P G 2
H66F_2 H 0.207176 0.668951 0.508566 0.145 Uiso 0.190(5) 1 calc R U P G 2
C67_2 C 0.31575(14) 0.59607(17) 0.54069(6) 0.0655(8) Uani 0.810(5) 1 d D . P G
1
H67A_2 H 0.303728 0.610843 0.516681 0.079 Uiso 0.810(5) 1 calc R U P G 1
H67B_2 H 0.337401 0.638543 0.552106 0.079 Uiso 0.810(5) 1 calc R U P G 1
C68_2 C 0.35761(13) 0.53181(18) 0.54053(6) 0.0825(7) Uani 1 1 d D . . . .
H68A_2 H 0.372953 0.518896 0.564065 0.124 Uiso 0.810(5) 1 calc R U P G 1
H68B_2 H 0.389831 0.545986 0.527999 0.124 Uiso 0.810(5) 1 calc R U P G 1
H68C_2 H 0.337235 0.488792 0.529437 0.124 Uiso 0.810(5) 1 calc R U P G 1
H68D_2 H 0.359512 0.495086 0.558975 0.124 Uiso 0.190(5) 1 calc R U P G 2
H68E_2 H 0.380671 0.575603 0.548435 0.124 Uiso 0.190(5) 1 calc R U P G 2
H68F_2 H 0.373242 0.509978 0.520860 0.124 Uiso 0.190(5) 1 calc R U P G 2
B1_2 B 0.34542(7) 0.70311(8) 0.77087(4) 0.0355(3) Uani 1 1 d . . . . .
C55A_2 C 0.3330(3) 0.7705(4) 0.99502(17) 0.061(2) Uani 0.288(5) 1 d D . P E 2
H55C_2 H 0.328814 0.720022 0.985035 0.074 Uiso 0.288(5) 1 calc R U P E 2
H55D_2 H 0.339180 0.764423 1.020129 0.074 Uiso 0.288(5) 1 calc R U P E 2
C57A_2 C 0.4437(3) 0.7611(5) 0.99320(18) 0.064(2) Uani 0.288(5) 1 d D . P E 2
H57C_2 H 0.437089 0.710992 0.983030 0.076 Uiso 0.288(5) 1 calc R U P E 2
H57D_2 H 0.449519 0.754682 1.018296 0.076 Uiso 0.288(5) 1 calc R U P E 2
C60A_2 C 0.3130(5) 0.3390(5) 0.9305(2) 0.101(3) Uani 0.362(3) 1 d D U P F 2
H60C_2 H 0.283884 0.357484 0.911888 0.122 Uiso 0.120(3) 1 calc R U P H 21
H60D_2 H 0.307511 0.284346 0.930207 0.122 Uiso 0.120(3) 1 calc R U P H 21
H60E_2 H 0.322624 0.316595 0.953443 0.122 Uiso 0.242(3) 1 calc R U P I 22
H60F_2 H 0.286800 0.303947 0.916633 0.122 Uiso 0.242(3) 1 calc R U P I 22
C61A_2 C 0.2859(10) 0.3593(10) 0.9602(4) 0.071(5) Uani 0.120(3) 1 d D . P F 21
H61D_2 H 0.306638 0.335292 0.980428 0.107 Uiso 0.120(3) 1 calc R U P H 21
H61E_2 H 0.245192 0.343015 0.957076 0.107 Uiso 0.120(3) 1 calc R U P H 21
H61F_2 H 0.287540 0.413416 0.963090 0.107 Uiso 0.120(3) 1 calc R U P H 21
C61B_2 C 0.2804(6) 0.4099(7) 0.9342(4) 0.078(3) Uani 0.242(3) 1 d D U P F 22
H61G_2 H 0.305319 0.444854 0.948388 0.117 Uiso 0.242(3) 1 calc R U P I 22
H61H_2 H 0.245417 0.399441 0.945052 0.117 Uiso 0.242(3) 1 calc R U P I 22
H61I_2 H 0.268982 0.431781 0.911635 0.117 Uiso 0.242(3) 1 calc R U P I 22
C62A_2 C 0.4134(3) 0.2875(3) 0.92199(15) 0.0759(17) Uani 0.362(3) 1 d D U P F 2
H62C_2 H 0.423934 0.286398 0.947077 0.091 Uiso 0.362(3) 1 calc R U P F 2
H62D_2 H 0.394549 0.239325 0.915488 0.091 Uiso 0.362(3) 1 calc R U P F 2
C65A_2 C 0.1980(4) 0.5993(6) 0.5448(3) 0.058(3) Uani 0.190(5) 1 d D . P G 2
H65C_2 H 0.180269 0.549479 0.540659 0.070 Uiso 0.190(5) 1 calc R U P G 2
H65D_2 H 0.180900 0.620180 0.564505 0.070 Uiso 0.190(5) 1 calc R U P G 2
C67A_2 C 0.2968(4) 0.5539(6) 0.5306(2) 0.055(3) Uani 0.190(5) 1 d D . P G 2
H67C_2 H 0.275950 0.509929 0.520028 0.066 Uiso 0.190(5) 1 calc R U P G 2
H67D_2 H 0.296652 0.591935 0.512418 0.066 Uiso 0.190(5) 1 calc R U P G 2
N1_3 N 0.54040(6) 0.81438(8) 0.83692(3) 0.0423(3) Uani 1 1 d . . . . .
C1_3 C 0.58245(8) 0.85421(10) 0.86506(4) 0.0471(3) Uani 1 1 d . . . . .
H1A_3 H 0.606218 0.816007 0.878447 0.056 Uiso 1 1 calc R U . . .
H1B_3 H 0.609338 0.885961 0.853830 0.056 Uiso 1 1 calc R U . . .
C2_3 C 0.55246(9) 0.90295(11) 0.88999(5) 0.0536(4) Uani 1 1 d . . . . .
H2A_3 H 0.521330 0.873935 0.898918 0.064 Uiso 1 1 calc R U . . .
H2B_3 H 0.534283 0.946679 0.877664 0.064 Uiso 1 1 calc R U . . .
C3_3 C 0.59735(11) 0.92956(13) 0.92022(5) 0.0681(6) Uani 1 1 d . . . . .
H3A_3 H 0.613593 0.885686 0.933279 0.082 Uiso 1 1 calc R U . . .
H3B_3 H 0.629857 0.955270 0.911051 0.082 Uiso 1 1 calc R U . . .
C4_3 C 0.56996(15) 0.98300(16) 0.94464(6) 0.0860(8) Uani 1 1 d . . . . .
H4A_3 H 0.556906 1.028526 0.932335 0.129 Uiso 1 1 calc R U . . .
H4B_3 H 0.599075 0.995564 0.964020 0.129 Uiso 1 1 calc R U . . .
H4C_3 H 0.536625 0.958655 0.952979 0.129 Uiso 1 1 calc R U . . .
C5_3 C 0.50018(7) 0.87134(10) 0.81605(4) 0.0432(3) Uani 1 1 d . . . . .
H5A_3 H 0.475149 0.894921 0.831552 0.052 Uiso 1 1 calc R U . . .
H5B_3 H 0.474313 0.843886 0.798442 0.052 Uiso 1 1 calc R U . . .
C6_3 C 0.53114(7) 0.93377(10) 0.79811(4) 0.0449(3) Uani 1 1 d . . . . .
H6A_3 H 0.552613 0.912011 0.780360 0.054 Uiso 1 1 calc R U . . .
H6B_3 H 0.559429 0.959831 0.814952 0.054 Uiso 1 1 calc R U . . .
C7_3 C 0.48457(8) 0.98979(10) 0.78152(5) 0.0495(4) Uani 1 1 d . . . . .
H7A_3 H 0.458624 0.963741 0.763453 0.059 Uiso 1 1 calc R U . . .
H7B_3 H 0.460452 1.006389 0.799082 0.059 Uiso 1 1 calc R U . . .
C8_3 C 0.51052(9) 1.05914(11) 0.76573(5) 0.0554(4) Uani 1 1 d . . . . .
H8A_3 H 0.534652 1.043354 0.748365 0.083 Uiso 1 1 calc R U . . .
H8B_3 H 0.534473 1.086996 0.783658 0.083 Uiso 1 1 calc R U . . .
H8C_3 H 0.478859 1.090933 0.755179 0.083 Uiso 1 1 calc R U . . .
C9_3 C 0.57881(7) 0.77248(10) 0.81339(4) 0.0446(3) Uani 1 1 d . . . . .
H9A_3 H 0.602219 0.809873 0.802743 0.053 Uiso 1 1 calc R U . . .
H9B_3 H 0.606373 0.740319 0.827979 0.053 Uiso 1 1 calc R U . . .
C10_3 C 0.54668(8) 0.72351(10) 0.78450(4) 0.0451(3) Uani 1 1 d . . . . .
H10A_3 H 0.566755 0.729200 0.763962 0.054 Uiso 1 1 calc R U . . .
H10B_3 H 0.506676 0.743147 0.778769 0.054 Uiso 1 1 calc R U . . .
C11_3 C 0.54241(8) 0.63898(10) 0.79236(5) 0.0503(4) Uani 1 1 d . . . . .
H11A_3 H 0.581202 0.620294 0.802140 0.060 Uiso 1 1 calc R U . . .
H11B_3 H 0.515296 0.631463 0.809535 0.060 Uiso 1 1 calc R U . . .
C12_3 C 0.52060(10) 0.59414(12) 0.75966(5) 0.0595(4) Uani 1 1 d . . . . .
H12A_3 H 0.481179 0.610391 0.750775 0.089 Uiso 1 1 calc R U . . .
H12B_3 H 0.520095 0.541022 0.765173 0.089 Uiso 1 1 calc R U . . .
H12C_3 H 0.546755 0.602694 0.742396 0.089 Uiso 1 1 calc R U . . .
C13_3 C 0.50008(7) 0.75935(10) 0.85276(4) 0.0441(3) Uani 1 1 d . . . . .
H13A_3 H 0.478575 0.729703 0.834132 0.053 Uiso 1 1 calc R U . . .
H13B_3 H 0.471050 0.788330 0.863621 0.053 Uiso 1 1 calc R U . . .
C14_3 C 0.53117(8) 0.70518(10) 0.87960(4) 0.0494(4) Uani 1 1 d . . . . .
H14A_3 H 0.545219 0.732760 0.900741 0.059 Uiso 1 1 calc R U . . .
H14B_3 H 0.565270 0.682661 0.870720 0.059 Uiso 1 1 calc R U . . .
C15_3 C 0.48813(9) 0.64274(11) 0.88771(5) 0.0541(4) Uani 1 1 d . . . . .
H15A_3 H 0.451694 0.665911 0.893279 0.065 Uiso 1 1 calc R U . . .
H15B_3 H 0.478242 0.611490 0.867152 0.065 Uiso 1 1 calc R U . . .
C16_3 C 0.51360(13) 0.59282(16) 0.91777(7) 0.0859(9) Uani 1 1 d . . . . .
H16A_3 H 0.484964 0.554849 0.921928 0.129 Uiso 1 1 calc R U . . .
H16B_3 H 0.522899 0.623320 0.938295 0.129 Uiso 1 1 calc R U . . .
H16C_3 H 0.549102 0.568625 0.912147 0.129 Uiso 1 1 calc R U . . .
N1_4 N 0.47570(6) 0.71785(8) 0.62158(3) 0.0444(3) Uani 1 1 d . . . . .
C1_4 C 0.52155(8) 0.69930(10) 0.59736(4) 0.0454(3) Uani 1 1 d . . . . .
H1A_4 H 0.541656 0.745930 0.592448 0.055 Uiso 1 1 calc R U . . .
H1B_4 H 0.551062 0.665728 0.609580 0.055 Uiso 1 1 calc R U . . .
C2_4 C 0.49779(9) 0.66262(11) 0.56310(5) 0.0539(4) Uani 1 1 d . . . . .
H2A_4 H 0.468564 0.695728 0.550322 0.065 Uiso 1 1 calc R U . . .
H2B_4 H 0.478344 0.615156 0.567476 0.065 Uiso 1 1 calc R U . . .
C3_4 C 0.54813(10) 0.64753(11) 0.54139(4) 0.0556(4) Uani 1 1 d . . . . .
H3A_4 H 0.569647 0.694434 0.538970 0.067 Uiso 1 1 calc R U . . .
H3B_4 H 0.575597 0.611414 0.553580 0.067 Uiso 1 1 calc R U . . .
C4_4 C 0.52654(12) 0.61698(13) 0.50575(5) 0.0685(6) Uani 1 1 d . . . . .
H4A_4 H 0.501914 0.654230 0.492835 0.103 Uiso 1 1 calc R U . . .
H4B_4 H 0.503925 0.571550 0.507934 0.103 Uiso 1 1 calc R U . . .
H4C_4 H 0.560007 0.605650 0.493736 0.103 Uiso 1 1 calc R U . . .
C5_4 C 0.44613(8) 0.64688(10) 0.63338(5) 0.0486(4) Uani 1 1 d . . . . .
H5A_4 H 0.424312 0.622860 0.613102 0.058 Uiso 1 1 calc R U . . .
H5B_4 H 0.417476 0.661852 0.648692 0.058 Uiso 1 1 calc R U . . .
C6_4 C 0.48799(8) 0.58842(10) 0.65225(5) 0.0514(4) Uani 1 1 d . . . . .
H6A_4 H 0.513969 0.568306 0.636392 0.062 Uiso 1 1 calc R U . . .
H6B_4 H 0.512525 0.612489 0.671533 0.062 Uiso 1 1 calc R U . . .
C7_4 C 0.45266(10) 0.52395(11) 0.66588(6) 0.0611(5) Uani 1 1 d . . . . .
H7A_4 H 0.427206 0.544420 0.681943 0.073 Uiso 1 1 calc R U . . .
H7B_4 H 0.427367 0.501182 0.646541 0.073 Uiso 1 1 calc R U . . .
C8_4 C 0.49227(11) 0.46308(12) 0.68428(6) 0.0671(5) Uani 1 1 d . . . . .
H8A_4 H 0.516013 0.440629 0.668139 0.101 Uiso 1 1 calc R U . . .
H8B_4 H 0.468085 0.424686 0.693077 0.101 Uiso 1 1 calc R U . . .
H8C_4 H 0.517792 0.485412 0.703266 0.101 Uiso 1 1 calc R U . . .
C9_4 C 0.50856(8) 0.75925(10) 0.65272(4) 0.0452(3) Uani 1 1 d . . . . .
H9A_4 H 0.541691 0.727957 0.662564 0.054 Uiso 1 1 calc R U . . .
H9B_4 H 0.524894 0.805844 0.644531 0.054 Uiso 1 1 calc R U . . .
C10_4 C 0.47142(8) 0.77898(11) 0.68149(5) 0.0517(4) Uani 1 1 d . . . . .
H10A_4 H 0.465410 0.733754 0.694913 0.062 Uiso 1 1 calc R U . . .
H10B_4 H 0.432757 0.797236 0.671258 0.062 Uiso 1 1 calc R U . . .
C11_4 C 0.50186(8) 0.83962(10) 0.70550(4) 0.0487(4) Uani 1 1 d . . . . .
H11A_4 H 0.482984 0.841623 0.726617 0.058 Uiso 1 1 calc R U . . .
H11B_4 H 0.543104 0.825437 0.711995 0.058 Uiso 1 1 calc R U . . .
C12_4 C 0.49945(9) 0.91778(11) 0.68903(5) 0.0572(4) Uani 1 1 d . . . . .
H12A_4 H 0.518636 0.916454 0.668307 0.086 Uiso 1 1 calc R U . . .
H12B_4 H 0.519459 0.953539 0.705192 0.086 Uiso 1 1 calc R U . . .
H12C_4 H 0.458740 0.932872 0.683166 0.086 Uiso 1 1 calc R U . . .
C13_4 C 0.42634(8) 0.76759(10) 0.60329(5) 0.0498(4) Uani 1 1 d . . . . .
H13A_4 H 0.405085 0.738639 0.584326 0.060 Uiso 1 1 calc R U . . .
H13B_4 H 0.398506 0.778848 0.619661 0.060 Uiso 1 1 calc R U . . .
C14_4 C 0.44602(10) 0.84143(11) 0.58880(5) 0.0578(4) Uani 1 1 d . . . . .
H14A_4 H 0.472629 0.831310 0.571595 0.069 Uiso 1 1 calc R U . . .
H14B_4 H 0.467449 0.871271 0.607381 0.069 Uiso 1 1 calc R U . . .
C15_4 C 0.39257(12) 0.88561(13) 0.57213(5) 0.0710(6) Uani 1 1 d . . . . .
H15A_4 H 0.370919 0.854621 0.554056 0.085 Uiso 1 1 calc R U . . .
H15B_4 H 0.366386 0.895436 0.589586 0.085 Uiso 1 1 calc R U . . .
C16_4 C 0.40819(17) 0.95962(16) 0.55651(8) 0.1044(12) Uani 1 1 d . . . . .
H16A_4 H 0.431080 0.950187 0.537712 0.157 Uiso 1 1 calc R U . . .
H16B_4 H 0.431094 0.989868 0.573975 0.157 Uiso 1 1 calc R U . . .
H16C_4 H 0.372420 0.986219 0.547820 0.157 Uiso 1 1 calc R U . . .
C1_101 C 0.5369(2) 0.4472(2) 0.84453(17) 0.163(2) Uani 1 1 d . U . . .
H1A_101 H 0.495717 0.460647 0.843468 0.244 Uiso 1 1 calc R U . . .
H1B_101 H 0.560342 0.492426 0.843736 0.244 Uiso 1 1 calc R U . . .
H1C_101 H 0.549233 0.420436 0.865838 0.244 Uiso 1 1 calc R U . . .
C2_101 C 0.5455(2) 0.3977(3) 0.81435(14) 0.1489(17) Uani 1 1 d . U . . .
H2A_101 H 0.565006 0.427869 0.798187 0.179 Uiso 1 1 calc R U . . .
H2B_101 H 0.572881 0.357659 0.822883 0.179 Uiso 1 1 calc R U . . .
C3_101 C 0.49430(16) 0.36207(19) 0.79471(17) 0.1490(19) Uani 1 1 d . U . . .
H3_101 H 0.456525 0.366994 0.801400 0.179 Uiso 1 1 calc R U . . .
C4_101 C 0.50424(17) 0.3180(3) 0.76393(13) 0.1310(14) Uani 1 1 d . U . . .
H4A_101 H 0.532538 0.278304 0.771570 0.157 Uiso 1 1 calc R U . . .
H4B_101 H 0.523358 0.351330 0.748768 0.157 Uiso 1 1 calc R U . . .
C5_101 C 0.45348(19) 0.2819(2) 0.7425(2) 0.174(3) Uani 1 1 d . U . . .
H5_101 H 0.415940 0.282013 0.749825 0.209 Uiso 1 1 calc R U . . .
C6_101 C 0.46256(19) 0.2479(2) 0.71162(15) 0.1423(18) Uani 1 1 d . U . . .
H6A_101 H 0.480230 0.283792 0.697345 0.213 Uiso 1 1 calc R U . . .
H6B_101 H 0.425185 0.231054 0.699651 0.213 Uiso 1 1 calc R U . . .
H6C_101 H 0.488615 0.205152 0.716301 0.213 Uiso 1 1 calc R U . . .
C1_102 C 0.6214(3) 0.4212(5) 0.9858(2) 0.249(4) Uani 1 1 d D . . . .
H1A_102 H 0.629184 0.399463 0.964054 0.374 Uiso 1 1 calc R U . . .
H1B_102 H 0.633876 0.386425 1.004384 0.374 Uiso 1 1 calc R U . . .
H1C_102 H 0.643032 0.467928 0.989684 0.374 Uiso 1 1 calc R U . . .
C2_102 C 0.5591(4) 0.4358(4) 0.98460(19) 0.203(3) Uani 1 1 d D . . . .
H2A_102 H 0.544352 0.440400 0.960039 0.243 Uiso 1 1 calc R U . . .
H2B_102 H 0.542314 0.389024 0.992340 0.243 Uiso 1 1 calc R U . . .
C3_102 C 0.5316(2) 0.4923(4) 1.00051(12) 0.155(2) Uani 1 1 d D . . . .
H3A_102 H 0.548526 0.538960 0.992796 0.186 Uiso 1 1 calc R U . . .
H3B_102 H 0.546409 0.487562 1.025065 0.186 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1_1 C21_1 1.2208(19) . ?
O2_1 C22_1 1.2137(19) . ?
O3_1 C23_1 1.216(2) . ?
O4_1 C24_1 1.217(2) . ?
O5_1 C45_1 1.2169(19) . ?
O6_1 C46_1 1.2199(19) . ?
O7_1 C47_1 1.2172(19) . ?
O8_1 C48_1 1.213(2) . ?
O9_1 C1_1 1.3497(17) . ?
O9_1 B1_1 1.4645(19) . ?
O10_1 C18_1 1.3524(17) . ?
O10_1 B1_1 1.4581(19) . ?
O11_1 C25_1 1.3529(16) . ?
O11_1 B1_1 1.4614(19) . ?
O12_1 C42_1 1.3531(17) . ?
O12_1 B1_1 1.4590(19) . ?
N1_1 C21_1 1.397(2) . ?
N1_1 C22_1 1.402(2) . ?
N1_1 C49_1 1.4888(19) . ?
N2_1 C24_1 1.390(2) . ?
N2_1 C23_1 1.400(2) . ?
N2_1 C54_1 1.498(2) . ?
N3_1 C45_1 1.398(2) . ?
N3_1 C46_1 1.405(2) . ?
N3_1 C59_1 1.502(2) . ?
N4_1 C47_1 1.401(2) . ?
N4_1 C48_1 1.406(2) . ?
N4_1 C64_1 1.496(2) . ?
C1_1 C2_1 1.4046(19) . ?
C1_1 C20_1 1.4057(18) . ?
C2_1 C3_1 1.377(2) . ?
C2_1 H2_1 0.9300 . ?
C3_1 C4_1 1.4078(19) . ?
C3_1 C21_1 1.474(2) . ?
C4_1 C6_1 1.4046(19) . ?
C4_1 C5_1 1.4172(18) . ?
C5_1 C20_1 1.4277(18) . ?
C5_1 C9_1 1.4284(18) . ?
C6_1 C7_1 1.375(2) . ?
C6_1 C22_1 1.478(2) . ?
C7_1 C8_1 1.390(2) . ?
C7_1 H7_1 0.9300 . ?
C8_1 C9_1 1.3932(19) . ?
C8_1 H8_1 0.9300 . ?
C9_1 C10_1 1.4634(19) . ?
C10_1 C12_1 1.3948(19) . ?
C10_1 C11_1 1.4251(19) . ?
C11_1 C15_1 1.4194(19) . ?
C11_1 C19_1 1.4295(18) . ?
C12_1 C13_1 1.388(2) . ?
C12_1 H12_1 0.9300 . ?
C13_1 C14_1 1.380(2) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.409(2) . ?
C14_1 C23_1 1.482(2) . ?
C15_1 C16_1 1.407(2) . ?
C16_1 C17_1 1.382(2) . ?
C16_1 C24_1 1.480(2) . ?
C17_1 C18_1 1.403(2) . ?
C17_1 H17_1 0.9300 . ?
C18_1 C19_1 1.4050(19) . ?
C19_1 C20_1 1.4509(18) . ?
C25_1 C26_1 1.402(2) . ?
C25_1 C44_1 1.4031(18) . ?
C26_1 C27_1 1.378(2) . ?
C26_1 H26_1 0.9300 . ?
C27_1 C28_1 1.4075(19) . ?
C27_1 C45_1 1.476(2) . ?
C28_1 C30_1 1.4029(19) . ?
C28_1 C29_1 1.4195(19) . ?
C29_1 C44_1 1.4235(18) . ?
C29_1 C33_1 1.4313(18) . ?
C30_1 C31_1 1.380(2) . ?
C30_1 C46_1 1.475(2) . ?
C31_1 C32_1 1.389(2) . ?
C31_1 H31_1 0.9300 . ?
C32_1 C33_1 1.3950(19) . ?
C32_1 H32_1 0.9300 . ?
C33_1 C34_1 1.4633(19) . ?
C34_1 C36_1 1.3961(19) . ?
C34_1 C35_1 1.4273(19) . ?
C35_1 C39_1 1.4162(19) . ?
C35_1 C43_1 1.4274(18) . ?
C36_1 C37_1 1.392(2) . ?
C36_1 H36_1 0.9300 . ?
C37_1 C38_1 1.382(2) . ?
C37_1 H37_1 0.9300 . ?
C38_1 C39_1 1.411(2) . ?
C38_1 C47_1 1.479(2) . ?
C39_1 C40_1 1.411(2) . ?
C40_1 C41_1 1.377(2) . ?
C40_1 C48_1 1.480(2) . ?
C41_1 C42_1 1.407(2) . ?
C41_1 H41_1 0.9300 . ?
C42_1 C43_1 1.4004(19) . ?
C43_1 C44_1 1.4537(18) . ?
C49_1 C52A_1 1.401(13) . ?
C49_1 C50_1 1.517(3) . ?
C49_1 C52_1 1.529(3) . ?
C49_1 C50A_1 1.607(15) . ?
C49_1 H49A_1 0.9800 . ?
C49_1 H49B_1 0.9800 . ?
C50_1 C51_1 1.528(4) . ?
C50_1 H50A_1 0.9700 . ?
C50_1 H50B_1 0.9700 . ?
C51_1 H51A_1 0.9600 . ?
C51_1 H51B_1 0.9600 . ?
C51_1 H51C_1 0.9600 . ?
C52_1 C53_1 1.526(5) . ?
C52_1 H52A_1 0.9700 . ?
C52_1 H52B_1 0.9700 . ?
C53_1 H53A_1 0.9600 . ?
C53_1 H53B_1 0.9600 . ?
C53_1 H53C_1 0.9600 . ?
C54_1 C57A_1 1.404(11) . ?
C54_1 C55_1 1.473(3) . ?
C54_1 C55A_1 1.510(7) . ?
C54_1 C57_1 1.517(4) . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C55_1 C56_1 1.544(3) . ?
C55_1 H55A_1 0.9700 . ?
C55_1 H55B_1 0.9700 . ?
C56_1 C55A_1 1.428(8) . ?
C56_1 H56A_1 0.9600 . ?
C56_1 H56B_1 0.9600 . ?
C56_1 H56C_1 0.9600 . ?
C56_1 H56D_1 0.9600 . ?
C56_1 H56E_1 0.9600 . ?
C56_1 H56F_1 0.9600 . ?
C57_1 C58_1 1.527(4) . ?
C57_1 H57A_1 0.9700 . ?
C57_1 H57B_1 0.9700 . ?
C58_1 C57A_1 1.531(10) . ?
C58_1 H58A_1 0.9600 . ?
C58_1 H58B_1 0.9600 . ?
C58_1 H58C_1 0.9600 . ?
C58_1 H58D_1 0.9600 . ?
C58_1 H58E_1 0.9600 . ?
C58_1 H58F_1 0.9600 . ?
C59_1 C60A_1 1.480(13) . ?
C59_1 C60_1 1.513(4) . ?
C59_1 C62_1 1.524(4) . ?
C59_1 C62A_1 1.575(15) . ?
C59_1 H59A_1 0.9800 . ?
C59_1 H59B_1 0.9800 . ?
C60_1 C61_1 1.524(5) . ?
C60_1 H60A_1 0.9700 . ?
C60_1 H60B_1 0.9700 . ?
C61_1 H61A_1 0.9600 . ?
C61_1 H61B_1 0.9600 . ?
C61_1 H61C_1 0.9600 . ?
C62_1 C63_1 1.528(6) . ?
C62_1 H62A_1 0.9700 . ?
C62_1 H62B_1 0.9700 . ?
C63_1 H63A_1 0.9600 . ?
C63_1 H63B_1 0.9600 . ?
C63_1 H63C_1 0.9600 . ?
C64_1 C67A_1 1.405(5) . ?
C64_1 C65_1 1.470(4) . ?
C64_1 C65A_1 1.504(5) . ?
C64_1 C67_1 1.513(4) . ?
C64_1 H64A_1 0.9800 . ?
C64_1 H64B_1 0.9800 . ?
C65_1 C66_1 1.455(4) . ?
C65_1 H65A_1 0.9700 . ?
C65_1 H65B_1 0.9700 . ?
C66_1 C65A_1 1.591(5) . ?
C66_1 H66A_1 0.9600 . ?
C66_1 H66B_1 0.9600 . ?
C66_1 H66C_1 0.9600 . ?
C66_1 H66D_1 0.9600 . ?
C66_1 H66E_1 0.9600 . ?
C66_1 H66F_1 0.9600 . ?
C67_1 C68_1 1.429(4) . ?
C67_1 H67A_1 0.9700 . ?
C67_1 H67B_1 0.9700 . ?
C68_1 C67A_1 1.483(6) . ?
C68_1 H68A_1 0.9600 . ?
C68_1 H68B_1 0.9600 . ?
C68_1 H68C_1 0.9600 . ?
C68_1 H68D_1 0.9600 . ?
C68_1 H68E_1 0.9600 . ?
C68_1 H68F_1 0.9600 . ?
C50A_1 C51A_1 1.556(18) . ?
C50A_1 H50C_1 0.9700 . ?
C50A_1 H50D_1 0.9700 . ?
C51A_1 H51D_1 0.9600 . ?
C51A_1 H51E_1 0.9600 . ?
C51A_1 H51F_1 0.9600 . ?
C52A_1 C53A_1 1.527(19) . ?
C52A_1 H52C_1 0.9700 . ?
C52A_1 H52D_1 0.9700 . ?
C53A_1 H53D_1 0.9600 . ?
C53A_1 H53E_1 0.9600 . ?
C53A_1 H53F_1 0.9600 . ?
C55A_1 H55C_1 0.9700 . ?
C55A_1 H55D_1 0.9700 . ?
C57A_1 H57C_1 0.9700 . ?
C57A_1 H57D_1 0.9700 . ?
C60A_1 C61A_1 1.518(18) . ?
C60A_1 H60C_1 0.9700 . ?
C60A_1 H60D_1 0.9700 . ?
C61A_1 H61D_1 0.9600 . ?
C61A_1 H61E_1 0.9600 . ?
C61A_1 H61F_1 0.9600 . ?
C62A_1 C63A_1 1.529(17) . ?
C62A_1 H62C_1 0.9700 . ?
C62A_1 H62D_1 0.9700 . ?
C63A_1 H63D_1 0.9600 . ?
C63A_1 H63E_1 0.9600 . ?
C63A_1 H63F_1 0.9600 . ?
C65A_1 H65C_1 0.9700 . ?
C65A_1 H65D_1 0.9700 . ?
C67A_1 H67C_1 0.9700 . ?
C67A_1 H67D_1 0.9700 . ?
O1_2 C21_2 1.2192(19) . ?
O2_2 C22_2 1.2190(18) . ?
O3_2 C23_2 1.219(2) . ?
O4_2 C24_2 1.214(2) . ?
O5_2 C45_2 1.2166(19) . ?
O6_2 C46_2 1.2225(19) . ?
O7_2 C47_2 1.2215(19) . ?
O8_2 C48_2 1.220(2) . ?
O9_2 C1_2 1.3545(16) . ?
O9_2 B1_2 1.4694(18) . ?
O10_2 C18_2 1.3466(16) . ?
O10_2 B1_2 1.4668(19) . ?
O11_2 C25_2 1.3558(17) . ?
O11_2 B1_2 1.4502(18) . ?
O12_2 C42_2 1.3466(16) . ?
O12_2 B1_2 1.4635(19) . ?
N1_2 C21_2 1.4007(19) . ?
N1_2 C22_2 1.404(2) . ?
N1_2 C49_2 1.4953(19) . ?
N2_2 C23_2 1.397(2) . ?
N2_2 C24_2 1.401(2) . ?
N2_2 C54_2 1.496(2) . ?
N3_2 C46_2 1.404(2) . ?
N3_2 C45_2 1.406(2) . ?
N3_2 C59_2 1.502(2) . ?
N4_2 C47_2 1.402(2) . ?
N4_2 C48_2 1.404(2) . ?
N4_2 C64_2 1.484(2) . ?
C1_2 C2_2 1.4009(19) . ?
C1_2 C20_2 1.4041(18) . ?
C2_2 C3_2 1.376(2) . ?
C2_2 H2_2 0.9300 . ?
C3_2 C4_2 1.4120(19) . ?
C3_2 C21_2 1.477(2) . ?
C4_2 C6_2 1.4091(19) . ?
C4_2 C5_2 1.4160(19) . ?
C5_2 C20_2 1.4248(18) . ?
C5_2 C9_2 1.4277(18) . ?
C6_2 C7_2 1.382(2) . ?
C6_2 C22_2 1.477(2) . ?
C7_2 C8_2 1.387(2) . ?
C7_2 H7_2 0.9300 . ?
C8_2 C9_2 1.3938(19) . ?
C8_2 H8_2 0.9300 . ?
C9_2 C10_2 1.4674(19) . ?
C10_2 C12_2 1.3983(19) . ?
C10_2 C11_2 1.4262(19) . ?
C11_2 C15_2 1.4129(19) . ?
C11_2 C19_2 1.4283(18) . ?
C12_2 C13_2 1.393(2) . ?
C12_2 H12_2 0.9300 . ?
C13_2 C14_2 1.379(2) . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.410(2) . ?
C14_2 C23_2 1.477(2) . ?
C15_2 C16_2 1.412(2) . ?
C16_2 C17_2 1.377(2) . ?
C16_2 C24_2 1.483(2) . ?
C17_2 C18_2 1.408(2) . ?
C17_2 H17_2 0.9300 . ?
C18_2 C19_2 1.4064(18) . ?
C19_2 C20_2 1.4443(18) . ?
C25_2 C26_2 1.403(2) . ?
C25_2 C44_2 1.4073(19) . ?
C26_2 C27_2 1.378(2) . ?
C26_2 H26_2 0.9300 . ?
C27_2 C28_2 1.414(2) . ?
C27_2 C45_2 1.482(2) . ?
C28_2 C30_2 1.408(2) . ?
C28_2 C29_2 1.416(2) . ?
C29_2 C33_2 1.4281(19) . ?
C29_2 C44_2 1.4301(19) . ?
C30_2 C31_2 1.385(2) . ?
C30_2 C46_2 1.471(2) . ?
C31_2 C32_2 1.389(2) . ?
C31_2 H31_2 0.9300 . ?
C32_2 C33_2 1.3910(19) . ?
C32_2 H32_2 0.9300 . ?
C33_2 C34_2 1.458(2) . ?
C34_2 C36_2 1.3966(19) . ?
C34_2 C35_2 1.4277(19) . ?
C35_2 C39_2 1.418(2) . ?
C35_2 C43_2 1.4309(19) . ?
C36_2 C37_2 1.390(2) . ?
C36_2 H36_2 0.9300 . ?
C37_2 C38_2 1.383(2) . ?
C37_2 H37_2 0.9300 . ?
C38_2 C39_2 1.410(2) . ?
C38_2 C47_2 1.473(2) . ?
C39_2 C40_2 1.411(2) . ?
C40_2 C41_2 1.385(2) . ?
C40_2 C48_2 1.478(2) . ?
C41_2 C42_2 1.407(2) . ?
C41_2 H41_2 0.9300 . ?
C42_2 C43_2 1.4096(19) . ?
C43_2 C44_2 1.4521(19) . ?
C49_2 C50_2 1.526(2) . ?
C49_2 C52_2 1.529(3) . ?
C49_2 H49_2 0.9800 . ?
C50_2 C51_2 1.523(3) . ?
C50_2 H50A_2 0.9700 . ?
C50_2 H50B_2 0.9700 . ?
C51_2 H51A_2 0.9600 . ?
C51_2 H51B_2 0.9600 . ?
C51_2 H51C_2 0.9600 . ?
C52_2 C53_2 1.520(3) . ?
C52_2 H52A_2 0.9700 . ?
C52_2 H52B_2 0.9700 . ?
C53_2 H53A_2 0.9600 . ?
C53_2 H53B_2 0.9600 . ?
C53_2 H53C_2 0.9600 . ?
C54_2 C57A_2 1.451(7) . ?
C54_2 C55_2 1.480(4) . ?
C54_2 C57_2 1.527(4) . ?
C54_2 C55A_2 1.531(7) . ?
C54_2 H54A_2 0.9800 . ?
C54_2 H54B_2 0.9800 . ?
C55_2 C56_2 1.533(4) . ?
C55_2 H55A_2 0.9700 . ?
C55_2 H55B_2 0.9700 . ?
C56_2 C55A_2 1.416(7) . ?
C56_2 H56A_2 0.9600 . ?
C56_2 H56B_2 0.9600 . ?
C56_2 H56C_2 0.9600 . ?
C56_2 H56D_2 0.9600 . ?
C56_2 H56E_2 0.9600 . ?
C56_2 H56F_2 0.9600 . ?
C57_2 C58_2 1.483(5) . ?
C57_2 H57A_2 0.9700 . ?
C57_2 H57B_2 0.9700 . ?
C58_2 C57A_2 1.524(8) . ?
C58_2 H58A_2 0.9600 . ?
C58_2 H58B_2 0.9600 . ?
C58_2 H58C_2 0.9600 . ?
C58_2 H58D_2 0.9600 . ?
C58_2 H58E_2 0.9600 . ?
C58_2 H58F_2 0.9600 . ?
C59_2 C60A_2 1.459(8) . ?
C59_2 C62A_2 1.463(7) . ?
C59_2 C60_2 1.483(4) . ?
C59_2 C62_2 1.512(4) . ?
C59_2 H59A_2 0.9800 . ?
C59_2 H59B_2 0.9800 . ?
C60_2 C61_2 1.500(5) . ?
C60_2 H60A_2 0.9700 . ?
C60_2 H60B_2 0.9700 . ?
C61_2 H61A_2 0.9600 . ?
C61_2 H61B_2 0.9600 . ?
C61_2 H61C_2 0.9600 . ?
C62_2 C63_2 1.471(5) . ?
C62_2 H62A_2 0.9700 . ?
C62_2 H62B_2 0.9700 . ?
C63_2 C62A_2 1.423(8) . ?
C63_2 H63A_2 0.9600 . ?
C63_2 H63B_2 0.9600 . ?
C63_2 H63C_2 0.9600 . ?
C63_2 H63D_2 0.9600 . ?
C63_2 H63E_2 0.9600 . ?
C63_2 H63F_2 0.9600 . ?
C64_2 C65A_2 1.459(9) . ?
C64_2 C67_2 1.504(3) . ?
C64_2 C65_2 1.507(3) . ?
C64_2 C67A_2 1.520(9) . ?
C64_2 H64A_2 0.9800 . ?
C64_2 H64B_2 0.9800 . ?
C65_2 C66_2 1.544(3) . ?
C65_2 H65A_2 0.9700 . ?
C65_2 H65B_2 0.9700 . ?
C66_2 C65A_2 1.345(9) . ?
C66_2 H66A_2 0.9600 . ?
C66_2 H66B_2 0.9600 . ?
C66_2 H66C_2 0.9600 . ?
C66_2 H66D_2 0.9600 . ?
C66_2 H66E_2 0.9600 . ?
C66_2 H66F_2 0.9600 . ?
C67_2 C68_2 1.478(4) . ?
C67_2 H67A_2 0.9700 . ?
C67_2 H67B_2 0.9700 . ?
C68_2 C67A_2 1.437(9) . ?
C68_2 H68A_2 0.9600 . ?
C68_2 H68B_2 0.9600 . ?
C68_2 H68C_2 0.9600 . ?
C68_2 H68D_2 0.9600 . ?
C68_2 H68E_2 0.9600 . ?
C68_2 H68F_2 0.9600 . ?
C55A_2 H55C_2 0.9700 . ?
C55A_2 H55D_2 0.9700 . ?
C57A_2 H57C_2 0.9700 . ?
C57A_2 H57D_2 0.9700 . ?
C60A_2 C61A_2 1.414(14) . ?
C60A_2 C61B_2 1.468(13) . ?
C60A_2 H60C_2 0.9700 . ?
C60A_2 H60D_2 0.9700 . ?
C60A_2 H60E_2 0.9700 . ?
C60A_2 H60F_2 0.9700 . ?
C61A_2 H61D_2 0.9600 . ?
C61A_2 H61E_2 0.9600 . ?
C61A_2 H61F_2 0.9600 . ?
C61B_2 H61G_2 0.9600 . ?
C61B_2 H61H_2 0.9600 . ?
C61B_2 H61I_2 0.9600 . ?
C62A_2 H62C_2 0.9700 . ?
C62A_2 H62D_2 0.9700 . ?
C65A_2 H65C_2 0.9700 . ?
C65A_2 H65D_2 0.9700 . ?
C67A_2 H67C_2 0.9700 . ?
C67A_2 H67D_2 0.9700 . ?
N1_3 C13_3 1.514(2) . ?
N1_3 C5_3 1.518(2) . ?
N1_3 C1_3 1.524(2) . ?
N1_3 C9_3 1.528(2) . ?
C1_3 C2_3 1.515(3) . ?
C1_3 H1A_3 0.9700 . ?
C1_3 H1B_3 0.9700 . ?
C2_3 C3_3 1.524(3) . ?
C2_3 H2A_3 0.9700 . ?
C2_3 H2B_3 0.9700 . ?
C3_3 C4_3 1.521(4) . ?
C3_3 H3A_3 0.9700 . ?
C3_3 H3B_3 0.9700 . ?
C4_3 H4A_3 0.9600 . ?
C4_3 H4B_3 0.9600 . ?
C4_3 H4C_3 0.9600 . ?
C5_3 C6_3 1.519(2) . ?
C5_3 H5A_3 0.9700 . ?
C5_3 H5B_3 0.9700 . ?
C6_3 C7_3 1.526(2) . ?
C6_3 H6A_3 0.9700 . ?
C6_3 H6B_3 0.9700 . ?
C7_3 C8_3 1.518(3) . ?
C7_3 H7A_3 0.9700 . ?
C7_3 H7B_3 0.9700 . ?
C8_3 H8A_3 0.9600 . ?
C8_3 H8B_3 0.9600 . ?
C8_3 H8C_3 0.9600 . ?
C9_3 C10_3 1.523(2) . ?
C9_3 H9A_3 0.9700 . ?
C9_3 H9B_3 0.9700 . ?
C10_3 C11_3 1.525(2) . ?
C10_3 H10A_3 0.9700 . ?
C10_3 H10B_3 0.9700 . ?
C11_3 C12_3 1.520(3) . ?
C11_3 H11A_3 0.9700 . ?
C11_3 H11B_3 0.9700 . ?
C12_3 H12A_3 0.9600 . ?
C12_3 H12B_3 0.9600 . ?
C12_3 H12C_3 0.9600 . ?
C13_3 C14_3 1.517(2) . ?
C13_3 H13A_3 0.9700 . ?
C13_3 H13B_3 0.9700 . ?
C14_3 C15_3 1.529(2) . ?
C14_3 H14A_3 0.9700 . ?
C14_3 H14B_3 0.9700 . ?
C15_3 C16_3 1.513(3) . ?
C15_3 H15A_3 0.9700 . ?
C15_3 H15B_3 0.9700 . ?
C16_3 H16A_3 0.9600 . ?
C16_3 H16B_3 0.9600 . ?
C16_3 H16C_3 0.9600 . ?
N1_4 C5_4 1.516(2) . ?
N1_4 C9_4 1.520(2) . ?
N1_4 C1_4 1.521(2) . ?
N1_4 C13_4 1.524(2) . ?
C1_4 C2_4 1.511(2) . ?
C1_4 H1A_4 0.9700 . ?
C1_4 H1B_4 0.9700 . ?
C2_4 C3_4 1.524(3) . ?
C2_4 H2A_4 0.9700 . ?
C2_4 H2B_4 0.9700 . ?
C3_4 C4_4 1.503(3) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3B_4 0.9700 . ?
C4_4 H4A_4 0.9600 . ?
C4_4 H4B_4 0.9600 . ?
C4_4 H4C_4 0.9600 . ?
C5_4 C6_4 1.523(2) . ?
C5_4 H5A_4 0.9700 . ?
C5_4 H5B_4 0.9700 . ?
C6_4 C7_4 1.522(3) . ?
C6_4 H6A_4 0.9700 . ?
C6_4 H6B_4 0.9700 . ?
C7_4 C8_4 1.517(3) . ?
C7_4 H7A_4 0.9700 . ?
C7_4 H7B_4 0.9700 . ?
C8_4 H8A_4 0.9600 . ?
C8_4 H8B_4 0.9600 . ?
C8_4 H8C_4 0.9600 . ?
C9_4 C10_4 1.519(2) . ?
C9_4 H9A_4 0.9700 . ?
C9_4 H9B_4 0.9700 . ?
C10_4 C11_4 1.522(3) . ?
C10_4 H10A_4 0.9700 . ?
C10_4 H10B_4 0.9700 . ?
C11_4 C12_4 1.515(3) . ?
C11_4 H11A_4 0.9700 . ?
C11_4 H11B_4 0.9700 . ?
C12_4 H12A_4 0.9600 . ?
C12_4 H12B_4 0.9600 . ?
C12_4 H12C_4 0.9600 . ?
C13_4 C14_4 1.506(3) . ?
C13_4 H13A_4 0.9700 . ?
C13_4 H13B_4 0.9700 . ?
C14_4 C15_4 1.514(3) . ?
C14_4 H14A_4 0.9700 . ?
C14_4 H14B_4 0.9700 . ?
C15_4 C16_4 1.498(4) . ?
C15_4 H15A_4 0.9700 . ?
C15_4 H15B_4 0.9700 . ?
C16_4 H16A_4 0.9600 . ?
C16_4 H16B_4 0.9600 . ?
C16_4 H16C_4 0.9600 . ?
C1_101 C2_101 1.490(7) . ?
C1_101 H1A_101 0.9600 . ?
C1_101 H1B_101 0.9600 . ?
C1_101 H1C_101 0.9600 . ?
C2_101 C3_101 1.447(7) . ?
C2_101 H2A_101 0.9700 . ?
C2_101 H2B_101 0.9700 . ?
C3_101 C4_101 1.462(7) . ?
C3_101 H3_101 0.9300 . ?
C4_101 C5_101 1.475(7) . ?
C4_101 H4A_101 0.9700 . ?
C4_101 H4B_101 0.9700 . ?
C5_101 C6_101 1.377(7) . ?
C5_101 H5_101 0.9300 . ?
C6_101 H6A_101 0.9600 . ?
C6_101 H6B_101 0.9600 . ?
C6_101 H6C_101 0.9600 . ?
C1_102 C2_102 1.433(8) . ?
C1_102 H1A_102 0.9600 . ?
C1_102 H1B_102 0.9600 . ?
C1_102 H1C_102 0.9600 . ?
C2_102 C3_102 1.362(7) . ?
C2_102 H2A_102 0.9700 . ?
C2_102 H2B_102 0.9700 . ?
C3_102 C3_102 1.456(9) 3_667 ?
C3_102 H3A_102 0.9700 . ?
C3_102 H3B_102 0.9700 . ?

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
C1_1 O9_1 B1_1 122.77(11) . . ?
C18_1 O10_1 B1_1 120.21(12) . . ?
C25_1 O11_1 B1_1 122.01(12) . . ?
C42_1 O12_1 B1_1 119.75(12) . . ?
C21_1 N1_1 C22_1 123.81(12) . . ?
C21_1 N1_1 C49_1 117.36(13) . . ?
C22_1 N1_1 C49_1 118.79(13) . . ?
C24_1 N2_1 C23_1 123.64(13) . . ?
C24_1 N2_1 C54_1 119.46(14) . . ?
C23_1 N2_1 C54_1 116.90(14) . . ?
C45_1 N3_1 C46_1 123.24(13) . . ?
C45_1 N3_1 C59_1 118.95(14) . . ?
C46_1 N3_1 C59_1 117.59(14) . . ?
C47_1 N4_1 C48_1 123.46(13) . . ?
C47_1 N4_1 C64_1 118.52(14) . . ?
C48_1 N4_1 C64_1 118.01(14) . . ?
O9_1 C1_1 C2_1 117.00(12) . . ?
O9_1 C1_1 C20_1 122.48(12) . . ?
C2_1 C1_1 C20_1 120.00(12) . . ?
C3_1 C2_1 C1_1 121.09(12) . . ?
C3_1 C2_1 H2_1 119.5 . . ?
C1_1 C2_1 H2_1 119.5 . . ?
C2_1 C3_1 C4_1 119.97(13) . . ?
C2_1 C3_1 C21_1 118.64(13) . . ?
C4_1 C3_1 C21_1 120.77(13) . . ?
C6_1 C4_1 C3_1 119.59(13) . . ?
C6_1 C4_1 C5_1 120.67(12) . . ?
C3_1 C4_1 C5_1 119.60(12) . . ?
C4_1 C5_1 C20_1 119.91(12) . . ?
C4_1 C5_1 C9_1 118.75(12) . . ?
C20_1 C5_1 C9_1 121.06(12) . . ?
C7_1 C6_1 C4_1 119.71(13) . . ?
C7_1 C6_1 C22_1 119.16(13) . . ?
C4_1 C6_1 C22_1 121.04(13) . . ?
C6_1 C7_1 C8_1 120.48(13) . . ?
C6_1 C7_1 H7_1 119.8 . . ?
C8_1 C7_1 H7_1 119.8 . . ?
C7_1 C8_1 C9_1 121.78(13) . . ?
C7_1 C8_1 H8_1 119.1 . . ?
C9_1 C8_1 H8_1 119.1 . . ?
C8_1 C9_1 C5_1 118.56(13) . . ?
C8_1 C9_1 C10_1 122.11(12) . . ?
C5_1 C9_1 C10_1 119.23(12) . . ?
C12_1 C10_1 C11_1 118.75(13) . . ?
C12_1 C10_1 C9_1 122.24(12) . . ?
C11_1 C10_1 C9_1 119.00(12) . . ?
C15_1 C11_1 C10_1 118.89(12) . . ?
C15_1 C11_1 C19_1 119.62(12) . . ?
C10_1 C11_1 C19_1 121.42(12) . . ?
C13_1 C12_1 C10_1 121.58(14) . . ?
C13_1 C12_1 H12_1 119.2 . . ?
C10_1 C12_1 H12_1 119.2 . . ?
C14_1 C13_1 C12_1 120.73(14) . . ?
C14_1 C13_1 H13_1 119.6 . . ?
C12_1 C13_1 H13_1 119.6 . . ?
C13_1 C14_1 C15_1 119.48(13) . . ?
C13_1 C14_1 C23_1 119.49(14) . . ?
C15_1 C14_1 C23_1 120.96(14) . . ?
C16_1 C15_1 C14_1 119.77(13) . . ?
C16_1 C15_1 C11_1 119.74(13) . . ?
C14_1 C15_1 C11_1 120.48(13) . . ?
C17_1 C16_1 C15_1 119.84(13) . . ?
C17_1 C16_1 C24_1 120.11(13) . . ?
C15_1 C16_1 C24_1 120.02(13) . . ?
C16_1 C17_1 C18_1 121.24(13) . . ?
C16_1 C17_1 H17_1 119.4 . . ?
C18_1 C17_1 H17_1 119.4 . . ?
O10_1 C18_1 C17_1 117.82(12) . . ?
O10_1 C18_1 C19_1 121.92(12) . . ?
C17_1 C18_1 C19_1 119.97(13) . . ?
C18_1 C19_1 C11_1 118.65(12) . . ?
C18_1 C19_1 C20_1 122.23(12) . . ?
C11_1 C19_1 C20_1 118.97(12) . . ?
C1_1 C20_1 C5_1 118.17(12) . . ?
C1_1 C20_1 C19_1 122.46(12) . . ?
C5_1 C20_1 C19_1 119.14(11) . . ?
O1_1 C21_1 N1_1 121.08(14) . . ?
O1_1 C21_1 C3_1 121.31(14) . . ?
N1_1 C21_1 C3_1 117.57(13) . . ?
O2_1 C22_1 N1_1 120.90(14) . . ?
O2_1 C22_1 C6_1 122.06(14) . . ?
N1_1 C22_1 C6_1 117.03(13) . . ?
O3_1 C23_1 N2_1 121.18(15) . . ?
O3_1 C23_1 C14_1 121.78(15) . . ?
N2_1 C23_1 C14_1 117.04(14) . . ?
O4_1 C24_1 N2_1 120.65(14) . . ?
O4_1 C24_1 C16_1 121.26(15) . . ?
N2_1 C24_1 C16_1 118.09(13) . . ?
O11_1 C25_1 C26_1 117.59(12) . . ?
O11_1 C25_1 C44_1 122.20(12) . . ?
C26_1 C25_1 C44_1 119.88(12) . . ?
C27_1 C26_1 C25_1 121.06(13) . . ?
C27_1 C26_1 H26_1 119.5 . . ?
C25_1 C26_1 H26_1 119.5 . . ?
C26_1 C27_1 C28_1 120.03(13) . . ?
C26_1 C27_1 C45_1 119.66(13) . . ?
C28_1 C27_1 C45_1 120.12(13) . . ?
C30_1 C28_1 C27_1 119.91(13) . . ?
C30_1 C28_1 C29_1 120.66(12) . . ?
C27_1 C28_1 C29_1 119.41(12) . . ?
C28_1 C29_1 C44_1 119.73(12) . . ?
C28_1 C29_1 C33_1 118.91(12) . . ?
C44_1 C29_1 C33_1 121.25(12) . . ?
C31_1 C30_1 C28_1 119.38(13) . . ?
C31_1 C30_1 C46_1 119.37(13) . . ?
C28_1 C30_1 C46_1 121.22(13) . . ?
C30_1 C31_1 C32_1 120.99(13) . . ?
C30_1 C31_1 H31_1 119.5 . . ?
C32_1 C31_1 H31_1 119.5 . . ?
C31_1 C32_1 C33_1 121.47(13) . . ?
C31_1 C32_1 H32_1 119.3 . . ?
C33_1 C32_1 H32_1 119.3 . . ?
C32_1 C33_1 C29_1 118.50(13) . . ?
C32_1 C33_1 C34_1 122.29(12) . . ?
C29_1 C33_1 C34_1 119.21(12) . . ?
C36_1 C34_1 C35_1 118.81(13) . . ?
C36_1 C34_1 C33_1 122.59(12) . . ?
C35_1 C34_1 C33_1 118.53(12) . . ?
C39_1 C35_1 C34_1 118.98(12) . . ?
C39_1 C35_1 C43_1 119.43(12) . . ?
C34_1 C35_1 C43_1 121.56(12) . . ?
C37_1 C36_1 C34_1 121.47(13) . . ?
C37_1 C36_1 H36_1 119.3 . . ?
C34_1 C36_1 H36_1 119.3 . . ?
C38_1 C37_1 C36_1 120.60(13) . . ?
C38_1 C37_1 H37_1 119.7 . . ?
C36_1 C37_1 H37_1 119.7 . . ?
C37_1 C38_1 C39_1 119.56(13) . . ?
C37_1 C38_1 C47_1 120.15(13) . . ?
C39_1 C38_1 C47_1 120.23(14) . . ?
C40_1 C39_1 C38_1 119.90(13) . . ?
C40_1 C39_1 C35_1 119.61(12) . . ?
C38_1 C39_1 C35_1 120.49(13) . . ?
C41_1 C40_1 C39_1 119.96(13) . . ?
C41_1 C40_1 C48_1 120.02(13) . . ?
C39_1 C40_1 C48_1 120.02(13) . . ?
C40_1 C41_1 C42_1 121.05(13) . . ?
C40_1 C41_1 H41_1 119.5 . . ?
C42_1 C41_1 H41_1 119.5 . . ?
O12_1 C42_1 C43_1 121.26(12) . . ?
O12_1 C42_1 C41_1 118.91(12) . . ?
C43_1 C42_1 C41_1 119.67(12) . . ?
C42_1 C43_1 C35_1 118.94(12) . . ?
C42_1 C43_1 C44_1 121.91(12) . . ?
C35_1 C43_1 C44_1 119.02(12) . . ?
C25_1 C44_1 C29_1 118.43(12) . . ?
C25_1 C44_1 C43_1 122.72(12) . . ?
C29_1 C44_1 C43_1 118.72(11) . . ?
O5_1 C45_1 N3_1 120.71(14) . . ?
O5_1 C45_1 C27_1 121.07(14) . . ?
N3_1 C45_1 C27_1 118.21(13) . . ?
O6_1 C46_1 N3_1 120.76(14) . . ?
O6_1 C46_1 C30_1 122.12(14) . . ?
N3_1 C46_1 C30_1 117.11(13) . . ?
O7_1 C47_1 N4_1 120.82(15) . . ?
O7_1 C47_1 C38_1 121.74(15) . . ?
N4_1 C47_1 C38_1 117.43(13) . . ?
O8_1 C48_1 N4_1 121.23(14) . . ?
O8_1 C48_1 C40_1 121.73(14) . . ?
N4_1 C48_1 C40_1 117.04(13) . . ?
C52A_1 C49_1 N1_1 120.5(7) . . ?
N1_1 C49_1 C50_1 111.06(16) . . ?
N1_1 C49_1 C52_1 112.02(16) . . ?
C50_1 C49_1 C52_1 116.12(19) . . ?
C52A_1 C49_1 C50A_1 120.9(10) . . ?
N1_1 C49_1 C50A_1 108.2(7) . . ?
N1_1 C49_1 H49A_1 105.6 . . ?
C50_1 C49_1 H49A_1 105.6 . . ?
C52_1 C49_1 H49A_1 105.6 . . ?
C52A_1 C49_1 H49B_1 100.8 . . ?
N1_1 C49_1 H49B_1 100.8 . . ?
C50A_1 C49_1 H49B_1 100.8 . . ?
C49_1 C50_1 C51_1 113.4(2) . . ?
C49_1 C50_1 H50A_1 108.9 . . ?
C51_1 C50_1 H50A_1 108.9 . . ?
C49_1 C50_1 H50B_1 108.9 . . ?
C51_1 C50_1 H50B_1 108.9 . . ?
H50A_1 C50_1 H50B_1 107.7 . . ?
C50_1 C51_1 H51A_1 109.5 . . ?
C50_1 C51_1 H51B_1 109.5 . . ?
H51A_1 C51_1 H51B_1 109.5 . . ?
C50_1 C51_1 H51C_1 109.5 . . ?
H51A_1 C51_1 H51C_1 109.5 . . ?
H51B_1 C51_1 H51C_1 109.5 . . ?
C53_1 C52_1 C49_1 113.6(3) . . ?
C53_1 C52_1 H52A_1 108.8 . . ?
C49_1 C52_1 H52A_1 108.8 . . ?
C53_1 C52_1 H52B_1 108.8 . . ?
C49_1 C52_1 H52B_1 108.8 . . ?
H52A_1 C52_1 H52B_1 107.7 . . ?
C52_1 C53_1 H53A_1 109.5 . . ?
C52_1 C53_1 H53B_1 109.5 . . ?
H53A_1 C53_1 H53B_1 109.5 . . ?
C52_1 C53_1 H53C_1 109.5 . . ?
H53A_1 C53_1 H53C_1 109.5 . . ?
H53B_1 C53_1 H53C_1 109.5 . . ?
C57A_1 C54_1 N2_1 115.6(5) . . ?
C55_1 C54_1 N2_1 113.74(17) . . ?
C57A_1 C54_1 C55A_1 131.1(6) . . ?
N2_1 C54_1 C55A_1 109.4(3) . . ?
C55_1 C54_1 C57_1 117.6(2) . . ?
N2_1 C54_1 C57_1 110.9(2) . . ?
C55_1 C54_1 H54A_1 104.3 . . ?
N2_1 C54_1 H54A_1 104.3 . . ?
C57_1 C54_1 H54A_1 104.3 . . ?
C57A_1 C54_1 H54B_1 96.5 . . ?
N2_1 C54_1 H54B_1 96.5 . . ?
C55A_1 C54_1 H54B_1 96.5 . . ?
C54_1 C55_1 C56_1 115.66(18) . . ?
C54_1 C55_1 H55A_1 108.4 . . ?
C56_1 C55_1 H55A_1 108.4 . . ?
C54_1 C55_1 H55B_1 108.4 . . ?
C56_1 C55_1 H55B_1 108.4 . . ?
H55A_1 C55_1 H55B_1 107.4 . . ?
C55_1 C56_1 H56A_1 109.5 . . ?
C55_1 C56_1 H56B_1 109.5 . . ?
H56A_1 C56_1 H56B_1 109.5 . . ?
C55_1 C56_1 H56C_1 109.5 . . ?
H56A_1 C56_1 H56C_1 109.5 . . ?
H56B_1 C56_1 H56C_1 109.5 . . ?
C55A_1 C56_1 H56D_1 109.5 . . ?
C55A_1 C56_1 H56E_1 109.5 . . ?
H56D_1 C56_1 H56E_1 109.5 . . ?
C55A_1 C56_1 H56F_1 109.5 . . ?
H56D_1 C56_1 H56F_1 109.5 . . ?
H56E_1 C56_1 H56F_1 109.5 . . ?
C54_1 C57_1 C58_1 113.2(3) . . ?
C54_1 C57_1 H57A_1 108.9 . . ?
C58_1 C57_1 H57A_1 108.9 . . ?
C54_1 C57_1 H57B_1 108.9 . . ?
C58_1 C57_1 H57B_1 108.9 . . ?
H57A_1 C57_1 H57B_1 107.8 . . ?
C57_1 C58_1 H58A_1 109.5 . . ?
C57_1 C58_1 H58B_1 109.5 . . ?
H58A_1 C58_1 H58B_1 109.5 . . ?
C57_1 C58_1 H58C_1 109.5 . . ?
H58A_1 C58_1 H58C_1 109.5 . . ?
H58B_1 C58_1 H58C_1 109.5 . . ?
C57A_1 C58_1 H58D_1 109.5 . . ?
C57A_1 C58_1 H58E_1 109.5 . . ?
H58D_1 C58_1 H58E_1 109.5 . . ?
C57A_1 C58_1 H58F_1 109.5 . . ?
H58D_1 C58_1 H58F_1 109.5 . . ?
H58E_1 C58_1 H58F_1 109.5 . . ?
C60A_1 C59_1 N3_1 116.1(7) . . ?
N3_1 C59_1 C60_1 114.13(18) . . ?
N3_1 C59_1 C62_1 110.6(2) . . ?
C60_1 C59_1 C62_1 112.9(2) . . ?
C60A_1 C59_1 C62A_1 119.1(11) . . ?
N3_1 C59_1 C62A_1 114.5(7) . . ?
N3_1 C59_1 H59A_1 106.2 . . ?
C60_1 C59_1 H59A_1 106.2 . . ?
C62_1 C59_1 H59A_1 106.2 . . ?
C60A_1 C59_1 H59B_1 100.8 . . ?
N3_1 C59_1 H59B_1 100.8 . . ?
C62A_1 C59_1 H59B_1 100.8 . . ?
C59_1 C60_1 C61_1 114.8(2) . . ?
C59_1 C60_1 H60A_1 108.6 . . ?
C61_1 C60_1 H60A_1 108.6 . . ?
C59_1 C60_1 H60B_1 108.6 . . ?
C61_1 C60_1 H60B_1 108.6 . . ?
H60A_1 C60_1 H60B_1 107.6 . . ?
C60_1 C61_1 H61A_1 109.5 . . ?
C60_1 C61_1 H61B_1 109.5 . . ?
H61A_1 C61_1 H61B_1 109.5 . . ?
C60_1 C61_1 H61C_1 109.5 . . ?
H61A_1 C61_1 H61C_1 109.5 . . ?
H61B_1 C61_1 H61C_1 109.5 . . ?
C59_1 C62_1 C63_1 113.8(3) . . ?
C59_1 C62_1 H62A_1 108.8 . . ?
C63_1 C62_1 H62A_1 108.8 . . ?
C59_1 C62_1 H62B_1 108.8 . . ?
C63_1 C62_1 H62B_1 108.8 . . ?
H62A_1 C62_1 H62B_1 107.7 . . ?
C62_1 C63_1 H63A_1 109.5 . . ?
C62_1 C63_1 H63B_1 109.5 . . ?
H63A_1 C63_1 H63B_1 109.5 . . ?
C62_1 C63_1 H63C_1 109.5 . . ?
H63A_1 C63_1 H63C_1 109.5 . . ?
H63B_1 C63_1 H63C_1 109.5 . . ?
C67A_1 C64_1 N4_1 113.7(2) . . ?
C65_1 C64_1 N4_1 112.80(19) . . ?
C67A_1 C64_1 C65A_1 121.7(3) . . ?
N4_1 C64_1 C65A_1 111.4(2) . . ?
C65_1 C64_1 C67_1 119.5(3) . . ?
N4_1 C64_1 C67_1 114.59(19) . . ?
C65_1 C64_1 H64A_1 102.2 . . ?
N4_1 C64_1 H64A_1 102.2 . . ?
C67_1 C64_1 H64A_1 102.2 . . ?
C67A_1 C64_1 H64B_1 102.2 . . ?
N4_1 C64_1 H64B_1 102.2 . . ?
C65A_1 C64_1 H64B_1 102.2 . . ?
C66_1 C65_1 C64_1 120.7(3) . . ?
C66_1 C65_1 H65A_1 107.2 . . ?
C64_1 C65_1 H65A_1 107.2 . . ?
C66_1 C65_1 H65B_1 107.2 . . ?
C64_1 C65_1 H65B_1 107.2 . . ?
H65A_1 C65_1 H65B_1 106.8 . . ?
C65_1 C66_1 H66A_1 109.5 . . ?
C65_1 C66_1 H66B_1 109.5 . . ?
H66A_1 C66_1 H66B_1 109.5 . . ?
C65_1 C66_1 H66C_1 109.5 . . ?
H66A_1 C66_1 H66C_1 109.5 . . ?
H66B_1 C66_1 H66C_1 109.5 . . ?
C65A_1 C66_1 H66D_1 109.5 . . ?
C65A_1 C66_1 H66E_1 109.5 . . ?
H66D_1 C66_1 H66E_1 109.5 . . ?
C65A_1 C66_1 H66F_1 109.5 . . ?
H66D_1 C66_1 H66F_1 109.5 . . ?
H66E_1 C66_1 H66F_1 109.5 . . ?
C68_1 C67_1 C64_1 118.6(3) . . ?
C68_1 C67_1 H67A_1 107.7 . . ?
C64_1 C67_1 H67A_1 107.7 . . ?
C68_1 C67_1 H67B_1 107.7 . . ?
C64_1 C67_1 H67B_1 107.7 . . ?
H67A_1 C67_1 H67B_1 107.1 . . ?
C67_1 C68_1 H68A_1 109.5 . . ?
C67_1 C68_1 H68B_1 109.5 . . ?
H68A_1 C68_1 H68B_1 109.5 . . ?
C67_1 C68_1 H68C_1 109.5 . . ?
H68A_1 C68_1 H68C_1 109.5 . . ?
H68B_1 C68_1 H68C_1 109.5 . . ?
C67A_1 C68_1 H68D_1 109.5 . . ?
C67A_1 C68_1 H68E_1 109.5 . . ?
H68D_1 C68_1 H68E_1 109.5 . . ?
C67A_1 C68_1 H68F_1 109.5 . . ?
H68D_1 C68_1 H68F_1 109.5 . . ?
H68E_1 C68_1 H68F_1 109.5 . . ?
O10_1 B1_1 O12_1 106.72(12) . . ?
O10_1 B1_1 O11_1 111.85(12) . . ?
O12_1 B1_1 O11_1 110.66(11) . . ?
O10_1 B1_1 O9_1 110.73(11) . . ?
O12_1 B1_1 O9_1 111.37(12) . . ?
O11_1 B1_1 O9_1 105.60(12) . . ?
C51A_1 C50A_1 C49_1 99(2) . . ?
C51A_1 C50A_1 H50C_1 112.0 . . ?
C49_1 C50A_1 H50C_1 112.0 . . ?
C51A_1 C50A_1 H50D_1 112.0 . . ?
C49_1 C50A_1 H50D_1 112.0 . . ?
H50C_1 C50A_1 H50D_1 109.7 . . ?
C50A_1 C51A_1 H51D_1 109.5 . . ?
C50A_1 C51A_1 H51E_1 109.5 . . ?
H51D_1 C51A_1 H51E_1 109.5 . . ?
C50A_1 C51A_1 H51F_1 109.5 . . ?
H51D_1 C51A_1 H51F_1 109.5 . . ?
H51E_1 C51A_1 H51F_1 109.5 . . ?
C49_1 C52A_1 C53A_1 104(2) . . ?
C49_1 C52A_1 H52C_1 111.0 . . ?
C53A_1 C52A_1 H52C_1 111.0 . . ?
C49_1 C52A_1 H52D_1 111.0 . . ?
C53A_1 C52A_1 H52D_1 111.0 . . ?
H52C_1 C52A_1 H52D_1 109.0 . . ?
C52A_1 C53A_1 H53D_1 109.5 . . ?
C52A_1 C53A_1 H53E_1 109.5 . . ?
H53D_1 C53A_1 H53E_1 109.5 . . ?
C52A_1 C53A_1 H53F_1 109.5 . . ?
H53D_1 C53A_1 H53F_1 109.5 . . ?
H53E_1 C53A_1 H53F_1 109.5 . . ?
C56_1 C55A_1 C54_1 120.7(5) . . ?
C56_1 C55A_1 H55C_1 107.1 . . ?
C54_1 C55A_1 H55C_1 107.1 . . ?
C56_1 C55A_1 H55D_1 107.1 . . ?
C54_1 C55A_1 H55D_1 107.1 . . ?
H55C_1 C55A_1 H55D_1 106.8 . . ?
C54_1 C57A_1 C58_1 119.8(8) . . ?
C54_1 C57A_1 H57C_1 107.4 . . ?
C58_1 C57A_1 H57C_1 107.4 . . ?
C54_1 C57A_1 H57D_1 107.4 . . ?
C58_1 C57A_1 H57D_1 107.4 . . ?
H57C_1 C57A_1 H57D_1 106.9 . . ?
C59_1 C60A_1 C61A_1 108.7(19) . . ?
C59_1 C60A_1 H60C_1 110.0 . . ?
C61A_1 C60A_1 H60C_1 110.0 . . ?
C59_1 C60A_1 H60D_1 110.0 . . ?
C61A_1 C60A_1 H60D_1 110.0 . . ?
H60C_1 C60A_1 H60D_1 108.3 . . ?
C60A_1 C61A_1 H61D_1 109.5 . . ?
C60A_1 C61A_1 H61E_1 109.5 . . ?
H61D_1 C61A_1 H61E_1 109.5 . . ?
C60A_1 C61A_1 H61F_1 109.5 . . ?
H61D_1 C61A_1 H61F_1 109.5 . . ?
H61E_1 C61A_1 H61F_1 109.5 . . ?
C63A_1 C62A_1 C59_1 118.6(18) . . ?
C63A_1 C62A_1 H62C_1 107.7 . . ?
C59_1 C62A_1 H62C_1 107.7 . . ?
C63A_1 C62A_1 H62D_1 107.7 . . ?
C59_1 C62A_1 H62D_1 107.7 . . ?
H62C_1 C62A_1 H62D_1 107.1 . . ?
C62A_1 C63A_1 H63D_1 109.5 . . ?
C62A_1 C63A_1 H63E_1 109.5 . . ?
H63D_1 C63A_1 H63E_1 109.5 . . ?
C62A_1 C63A_1 H63F_1 109.5 . . ?
H63D_1 C63A_1 H63F_1 109.5 . . ?
H63E_1 C63A_1 H63F_1 109.5 . . ?
C64_1 C65A_1 C66_1 110.4(3) . . ?
C64_1 C65A_1 H65C_1 109.6 . . ?
C66_1 C65A_1 H65C_1 109.6 . . ?
C64_1 C65A_1 H65D_1 109.6 . . ?
C66_1 C65A_1 H65D_1 109.6 . . ?
H65C_1 C65A_1 H65D_1 108.1 . . ?
C64_1 C67A_1 C68_1 122.3(4) . . ?
C64_1 C67A_1 H67C_1 106.7 . . ?
C68_1 C67A_1 H67C_1 106.7 . . ?
C64_1 C67A_1 H67D_1 106.7 . . ?
C68_1 C67A_1 H67D_1 106.7 . . ?
H67C_1 C67A_1 H67D_1 106.6 . . ?
C1_2 O9_2 B1_2 118.40(11) . . ?
C18_2 O10_2 B1_2 122.49(11) . . ?
C25_2 O11_2 B1_2 119.96(12) . . ?
C42_2 O12_2 B1_2 124.44(11) . . ?
C21_2 N1_2 C22_2 123.88(12) . . ?
C21_2 N1_2 C49_2 117.67(12) . . ?
C22_2 N1_2 C49_2 118.44(12) . . ?
C23_2 N2_2 C24_2 124.10(14) . . ?
C23_2 N2_2 C54_2 118.59(14) . . ?
C24_2 N2_2 C54_2 117.29(14) . . ?
C46_2 N3_2 C45_2 123.60(13) . . ?
C46_2 N3_2 C59_2 117.73(14) . . ?
C45_2 N3_2 C59_2 118.65(14) . . ?
C47_2 N4_2 C48_2 123.50(13) . . ?
C47_2 N4_2 C64_2 117.21(14) . . ?
C48_2 N4_2 C64_2 119.28(14) . . ?
O9_2 C1_2 C2_2 118.98(12) . . ?
O9_2 C1_2 C20_2 121.01(12) . . ?
C2_2 C1_2 C20_2 119.77(12) . . ?
C3_2 C2_2 C1_2 121.20(12) . . ?
C3_2 C2_2 H2_2 119.4 . . ?
C1_2 C2_2 H2_2 119.4 . . ?
C2_2 C3_2 C4_2 119.90(13) . . ?
C2_2 C3_2 C21_2 119.48(12) . . ?
C4_2 C3_2 C21_2 120.36(12) . . ?
C6_2 C4_2 C3_2 120.12(13) . . ?
C6_2 C4_2 C5_2 120.27(12) . . ?
C3_2 C4_2 C5_2 119.52(12) . . ?
C4_2 C5_2 C20_2 119.60(12) . . ?
C4_2 C5_2 C9_2 119.08(12) . . ?
C20_2 C5_2 C9_2 120.98(12) . . ?
C7_2 C6_2 C4_2 119.61(13) . . ?
C7_2 C6_2 C22_2 119.69(12) . . ?
C4_2 C6_2 C22_2 120.64(13) . . ?
C6_2 C7_2 C8_2 120.69(13) . . ?
C6_2 C7_2 H7_2 119.7 . . ?
C8_2 C7_2 H7_2 119.7 . . ?
C7_2 C8_2 C9_2 121.55(13) . . ?
C7_2 C8_2 H8_2 119.2 . . ?
C9_2 C8_2 H8_2 119.2 . . ?
C8_2 C9_2 C5_2 118.69(13) . . ?
C8_2 C9_2 C10_2 122.50(12) . . ?
C5_2 C9_2 C10_2 118.62(12) . . ?
C12_2 C10_2 C11_2 118.46(13) . . ?
C12_2 C10_2 C9_2 122.54(12) . . ?
C11_2 C10_2 C9_2 119.00(12) . . ?
C15_2 C11_2 C10_2 119.34(12) . . ?
C15_2 C11_2 C19_2 119.51(12) . . ?
C10_2 C11_2 C19_2 121.12(12) . . ?
C13_2 C12_2 C10_2 121.37(14) . . ?
C13_2 C12_2 H12_2 119.3 . . ?
C10_2 C12_2 H12_2 119.3 . . ?
C14_2 C13_2 C12_2 120.70(14) . . ?
C14_2 C13_2 H13_2 119.6 . . ?
C12_2 C13_2 H13_2 119.6 . . ?
C13_2 C14_2 C15_2 119.58(14) . . ?
C13_2 C14_2 C23_2 119.90(14) . . ?
C15_2 C14_2 C23_2 120.48(14) . . ?
C14_2 C15_2 C16_2 120.13(13) . . ?
C14_2 C15_2 C11_2 120.29(13) . . ?
C16_2 C15_2 C11_2 119.59(13) . . ?
C17_2 C16_2 C15_2 120.13(13) . . ?
C17_2 C16_2 C24_2 119.56(13) . . ?
C15_2 C16_2 C24_2 120.30(13) . . ?
C16_2 C17_2 C18_2 121.18(13) . . ?
C16_2 C17_2 H17_2 119.4 . . ?
C18_2 C17_2 H17_2 119.4 . . ?
O10_2 C18_2 C19_2 122.05(12) . . ?
O10_2 C18_2 C17_2 118.12(12) . . ?
C19_2 C18_2 C17_2 119.55(12) . . ?
C18_2 C19_2 C11_2 119.06(12) . . ?
C18_2 C19_2 C20_2 122.23(12) . . ?
C11_2 C19_2 C20_2 118.62(12) . . ?
C1_2 C20_2 C5_2 118.63(12) . . ?
C1_2 C20_2 C19_2 121.90(12) . . ?
C5_2 C20_2 C19_2 119.26(11) . . ?
O1_2 C21_2 N1_2 121.15(14) . . ?
O1_2 C21_2 C3_2 121.22(13) . . ?
N1_2 C21_2 C3_2 117.59(13) . . ?
O2_2 C22_2 N1_2 120.87(14) . . ?
O2_2 C22_2 C6_2 121.79(14) . . ?
N1_2 C22_2 C6_2 117.32(12) . . ?
O3_2 C23_2 N2_2 120.86(16) . . ?
O3_2 C23_2 C14_2 121.58(16) . . ?
N2_2 C23_2 C14_2 117.55(14) . . ?
O4_2 C24_2 N2_2 121.33(15) . . ?
O4_2 C24_2 C16_2 121.37(15) . . ?
N2_2 C24_2 C16_2 117.29(14) . . ?
O11_2 C25_2 C26_2 118.04(12) . . ?
O11_2 C25_2 C44_2 121.71(13) . . ?
C26_2 C25_2 C44_2 120.05(13) . . ?
C27_2 C26_2 C25_2 121.77(13) . . ?
C27_2 C26_2 H26_2 119.1 . . ?
C25_2 C26_2 H26_2 119.1 . . ?
C26_2 C27_2 C28_2 119.63(14) . . ?
C26_2 C27_2 C45_2 120.23(13) . . ?
C28_2 C27_2 C45_2 120.10(13) . . ?
C30_2 C28_2 C27_2 119.95(14) . . ?
C30_2 C28_2 C29_2 120.67(13) . . ?
C27_2 C28_2 C29_2 119.37(13) . . ?
C28_2 C29_2 C33_2 118.53(12) . . ?
C28_2 C29_2 C44_2 120.46(12) . . ?
C33_2 C29_2 C44_2 120.99(13) . . ?
C31_2 C30_2 C28_2 119.41(14) . . ?
C31_2 C30_2 C46_2 119.36(13) . . ?
C28_2 C30_2 C46_2 121.23(13) . . ?
C30_2 C31_2 C32_2 120.48(13) . . ?
C30_2 C31_2 H31_2 119.8 . . ?
C32_2 C31_2 H31_2 119.8 . . ?
C31_2 C32_2 C33_2 121.50(13) . . ?
C31_2 C32_2 H32_2 119.2 . . ?
C33_2 C32_2 H32_2 119.2 . . ?
C32_2 C33_2 C29_2 118.96(14) . . ?
C32_2 C33_2 C34_2 121.91(13) . . ?
C29_2 C33_2 C34_2 119.12(12) . . ?
C36_2 C34_2 C35_2 119.41(14) . . ?
C36_2 C34_2 C33_2 121.97(13) . . ?
C35_2 C34_2 C33_2 118.59(12) . . ?
C39_2 C35_2 C34_2 118.56(12) . . ?
C39_2 C35_2 C43_2 120.10(12) . . ?
C34_2 C35_2 C43_2 121.27(13) . . ?
C37_2 C36_2 C34_2 121.01(14) . . ?
C37_2 C36_2 H36_2 119.5 . . ?
C34_2 C36_2 H36_2 119.5 . . ?
C38_2 C37_2 C36_2 120.38(13) . . ?
C38_2 C37_2 H37_2 119.8 . . ?
C36_2 C37_2 H37_2 119.8 . . ?
C37_2 C38_2 C39_2 120.17(14) . . ?
C37_2 C38_2 C47_2 119.63(13) . . ?
C39_2 C38_2 C47_2 120.17(14) . . ?
C38_2 C39_2 C40_2 120.20(14) . . ?
C38_2 C39_2 C35_2 120.10(13) . . ?
C40_2 C39_2 C35_2 119.71(13) . . ?
C41_2 C40_2 C39_2 119.57(14) . . ?
C41_2 C40_2 C48_2 120.32(13) . . ?
C39_2 C40_2 C48_2 120.11(13) . . ?
C40_2 C41_2 C42_2 121.29(13) . . ?
C40_2 C41_2 H41_2 119.4 . . ?
C42_2 C41_2 H41_2 119.4 . . ?
O12_2 C42_2 C41_2 117.25(12) . . ?
O12_2 C42_2 C43_2 122.32(13) . . ?
C41_2 C42_2 C43_2 120.06(12) . . ?
C42_2 C43_2 C35_2 118.04(13) . . ?
C42_2 C43_2 C44_2 123.01(12) . . ?
C35_2 C43_2 C44_2 118.78(12) . . ?
C25_2 C44_2 C29_2 118.03(13) . . ?
C25_2 C44_2 C43_2 123.10(12) . . ?
C29_2 C44_2 C43_2 118.82(12) . . ?
O5_2 C45_2 N3_2 120.94(14) . . ?
O5_2 C45_2 C27_2 121.28(14) . . ?
N3_2 C45_2 C27_2 117.78(13) . . ?
O6_2 C46_2 N3_2 120.93(15) . . ?
O6_2 C46_2 C30_2 121.76(15) . . ?
N3_2 C46_2 C30_2 117.30(13) . . ?
O7_2 C47_2 N4_2 120.63(15) . . ?
O7_2 C47_2 C38_2 121.65(15) . . ?
N4_2 C47_2 C38_2 117.73(13) . . ?
O8_2 C48_2 N4_2 120.74(14) . . ?
O8_2 C48_2 C40_2 122.16(14) . . ?
N4_2 C48_2 C40_2 117.10(13) . . ?
N1_2 C49_2 C50_2 111.13(13) . . ?
N1_2 C49_2 C52_2 112.52(15) . . ?
C50_2 C49_2 C52_2 113.91(14) . . ?
N1_2 C49_2 H49_2 106.2 . . ?
C50_2 C49_2 H49_2 106.2 . . ?
C52_2 C49_2 H49_2 106.2 . . ?
C51_2 C50_2 C49_2 112.94(16) . . ?
C51_2 C50_2 H50A_2 109.0 . . ?
C49_2 C50_2 H50A_2 109.0 . . ?
C51_2 C50_2 H50B_2 109.0 . . ?
C49_2 C50_2 H50B_2 109.0 . . ?
H50A_2 C50_2 H50B_2 107.8 . . ?
C50_2 C51_2 H51A_2 109.5 . . ?
C50_2 C51_2 H51B_2 109.5 . . ?
H51A_2 C51_2 H51B_2 109.5 . . ?
C50_2 C51_2 H51C_2 109.5 . . ?
H51A_2 C51_2 H51C_2 109.5 . . ?
H51B_2 C51_2 H51C_2 109.5 . . ?
C53_2 C52_2 C49_2 114.09(16) . . ?
C53_2 C52_2 H52A_2 108.7 . . ?
C49_2 C52_2 H52A_2 108.7 . . ?
C53_2 C52_2 H52B_2 108.7 . . ?
C49_2 C52_2 H52B_2 108.7 . . ?
H52A_2 C52_2 H52B_2 107.6 . . ?
C52_2 C53_2 H53A_2 109.5 . . ?
C52_2 C53_2 H53B_2 109.5 . . ?
H53A_2 C53_2 H53B_2 109.5 . . ?
C52_2 C53_2 H53C_2 109.5 . . ?
H53A_2 C53_2 H53C_2 109.5 . . ?
H53B_2 C53_2 H53C_2 109.5 . . ?
C57A_2 C54_2 N2_2 114.7(3) . . ?
C55_2 C54_2 N2_2 112.0(2) . . ?
C55_2 C54_2 C57_2 117.1(2) . . ?
N2_2 C54_2 C57_2 111.81(18) . . ?
C57A_2 C54_2 C55A_2 115.8(4) . . ?
N2_2 C54_2 C55A_2 111.7(3) . . ?
C55_2 C54_2 H54A_2 104.9 . . ?
N2_2 C54_2 H54A_2 104.9 . . ?
C57_2 C54_2 H54A_2 104.9 . . ?
C57A_2 C54_2 H54B_2 104.4 . . ?
N2_2 C54_2 H54B_2 104.4 . . ?
C55A_2 C54_2 H54B_2 104.4 . . ?
C54_2 C55_2 C56_2 115.5(2) . . ?
C54_2 C55_2 H55A_2 108.4 . . ?
C56_2 C55_2 H55A_2 108.4 . . ?
C54_2 C55_2 H55B_2 108.4 . . ?
C56_2 C55_2 H55B_2 108.4 . . ?
H55A_2 C55_2 H55B_2 107.5 . . ?
C55_2 C56_2 H56A_2 109.5 . . ?
C55_2 C56_2 H56B_2 109.5 . . ?
H56A_2 C56_2 H56B_2 109.5 . . ?
C55_2 C56_2 H56C_2 109.5 . . ?
H56A_2 C56_2 H56C_2 109.5 . . ?
H56B_2 C56_2 H56C_2 109.5 . . ?
C55A_2 C56_2 H56D_2 109.5 . . ?
C55A_2 C56_2 H56E_2 109.5 . . ?
H56D_2 C56_2 H56E_2 109.5 . . ?
C55A_2 C56_2 H56F_2 109.5 . . ?
H56D_2 C56_2 H56F_2 109.5 . . ?
H56E_2 C56_2 H56F_2 109.5 . . ?
C58_2 C57_2 C54_2 115.9(2) . . ?
C58_2 C57_2 H57A_2 108.3 . . ?
C54_2 C57_2 H57A_2 108.3 . . ?
C58_2 C57_2 H57B_2 108.3 . . ?
C54_2 C57_2 H57B_2 108.3 . . ?
H57A_2 C57_2 H57B_2 107.4 . . ?
C57_2 C58_2 H58A_2 109.5 . . ?
C57_2 C58_2 H58B_2 109.5 . . ?
H58A_2 C58_2 H58B_2 109.5 . . ?
C57_2 C58_2 H58C_2 109.5 . . ?
H58A_2 C58_2 H58C_2 109.5 . . ?
H58B_2 C58_2 H58C_2 109.5 . . ?
C57A_2 C58_2 H58D_2 109.5 . . ?
C57A_2 C58_2 H58E_2 109.5 . . ?
H58D_2 C58_2 H58E_2 109.5 . . ?
C57A_2 C58_2 H58F_2 109.5 . . ?
H58D_2 C58_2 H58F_2 109.5 . . ?
H58E_2 C58_2 H58F_2 109.5 . . ?
C60A_2 C59_2 C62A_2 118.6(5) . . ?
C60A_2 C59_2 N3_2 112.3(5) . . ?
C62A_2 C59_2 N3_2 115.9(3) . . ?
C60_2 C59_2 N3_2 114.4(2) . . ?
C60_2 C59_2 C62_2 116.5(2) . . ?
N3_2 C59_2 C62_2 111.31(19) . . ?
C60_2 C59_2 H59A_2 104.3 . . ?
N3_2 C59_2 H59A_2 104.3 . . ?
C62_2 C59_2 H59A_2 104.3 . . ?
C60A_2 C59_2 H59B_2 102.3 . . ?
C62A_2 C59_2 H59B_2 102.3 . . ?
N3_2 C59_2 H59B_2 102.3 . . ?
C59_2 C60_2 C61_2 115.2(3) . . ?
C59_2 C60_2 H60A_2 108.5 . . ?
C61_2 C60_2 H60A_2 108.5 . . ?
C59_2 C60_2 H60B_2 108.5 . . ?
C61_2 C60_2 H60B_2 108.5 . . ?
H60A_2 C60_2 H60B_2 107.5 . . ?
C60_2 C61_2 H61A_2 109.5 . . ?
C60_2 C61_2 H61B_2 109.5 . . ?
H61A_2 C61_2 H61B_2 109.5 . . ?
C60_2 C61_2 H61C_2 109.5 . . ?
H61A_2 C61_2 H61C_2 109.5 . . ?
H61B_2 C61_2 H61C_2 109.5 . . ?
C63_2 C62_2 C59_2 116.1(3) . . ?
C63_2 C62_2 H62A_2 108.3 . . ?
C59_2 C62_2 H62A_2 108.3 . . ?
C63_2 C62_2 H62B_2 108.3 . . ?
C59_2 C62_2 H62B_2 108.3 . . ?
H62A_2 C62_2 H62B_2 107.4 . . ?
C62_2 C63_2 H63A_2 109.5 . . ?
C62_2 C63_2 H63B_2 109.5 . . ?
H63A_2 C63_2 H63B_2 109.5 . . ?
C62_2 C63_2 H63C_2 109.5 . . ?
H63A_2 C63_2 H63C_2 109.5 . . ?
H63B_2 C63_2 H63C_2 109.5 . . ?
C62A_2 C63_2 H63D_2 109.5 . . ?
C62A_2 C63_2 H63E_2 109.5 . . ?
H63D_2 C63_2 H63E_2 109.5 . . ?
C62A_2 C63_2 H63F_2 109.5 . . ?
H63D_2 C63_2 H63F_2 109.5 . . ?
H63E_2 C63_2 H63F_2 109.5 . . ?
C65A_2 C64_2 N4_2 117.7(4) . . ?
N4_2 C64_2 C67_2 111.04(17) . . ?
N4_2 C64_2 C65_2 112.64(18) . . ?
C67_2 C64_2 C65_2 116.5(2) . . ?
C65A_2 C64_2 C67A_2 114.6(6) . . ?
N4_2 C64_2 C67A_2 119.6(4) . . ?
N4_2 C64_2 H64A_2 105.2 . . ?
C67_2 C64_2 H64A_2 105.2 . . ?
C65_2 C64_2 H64A_2 105.2 . . ?
C65A_2 C64_2 H64B_2 99.6 . . ?
N4_2 C64_2 H64B_2 99.6 . . ?
C67A_2 C64_2 H64B_2 99.6 . . ?
C64_2 C65_2 C66_2 111.5(2) . . ?
C64_2 C65_2 H65A_2 109.3 . . ?
C66_2 C65_2 H65A_2 109.3 . . ?
C64_2 C65_2 H65B_2 109.3 . . ?
C66_2 C65_2 H65B_2 109.3 . . ?
H65A_2 C65_2 H65B_2 108.0 . . ?
C65_2 C66_2 H66A_2 109.5 . . ?
C65_2 C66_2 H66B_2 109.5 . . ?
H66A_2 C66_2 H66B_2 109.5 . . ?
C65_2 C66_2 H66C_2 109.5 . . ?
H66A_2 C66_2 H66C_2 109.5 . . ?
H66B_2 C66_2 H66C_2 109.5 . . ?
C65A_2 C66_2 H66D_2 109.5 . . ?
C65A_2 C66_2 H66E_2 109.5 . . ?
H66D_2 C66_2 H66E_2 109.5 . . ?
C65A_2 C66_2 H66F_2 109.5 . . ?
H66D_2 C66_2 H66F_2 109.5 . . ?
H66E_2 C66_2 H66F_2 109.5 . . ?
C68_2 C67_2 C64_2 118.4(2) . . ?
C68_2 C67_2 H67A_2 107.7 . . ?
C64_2 C67_2 H67A_2 107.7 . . ?
C68_2 C67_2 H67B_2 107.7 . . ?
C64_2 C67_2 H67B_2 107.7 . . ?
H67A_2 C67_2 H67B_2 107.1 . . ?
C67_2 C68_2 H68A_2 109.5 . . ?
C67_2 C68_2 H68B_2 109.5 . . ?
H68A_2 C68_2 H68B_2 109.5 . . ?
C67_2 C68_2 H68C_2 109.5 . . ?
H68A_2 C68_2 H68C_2 109.5 . . ?
H68B_2 C68_2 H68C_2 109.5 . . ?
C67A_2 C68_2 H68D_2 109.5 . . ?
C67A_2 C68_2 H68E_2 109.5 . . ?
H68D_2 C68_2 H68E_2 109.5 . . ?
C67A_2 C68_2 H68F_2 109.5 . . ?
H68D_2 C68_2 H68F_2 109.5 . . ?
H68E_2 C68_2 H68F_2 109.5 . . ?
O11_2 B1_2 O12_2 112.04(11) . . ?
O11_2 B1_2 O10_2 112.28(12) . . ?
O12_2 B1_2 O10_2 105.45(12) . . ?
O11_2 B1_2 O9_2 106.09(12) . . ?
O12_2 B1_2 O9_2 110.92(12) . . ?
O10_2 B1_2 O9_2 110.14(11) . . ?
C56_2 C55A_2 C54_2 119.7(5) . . ?
C56_2 C55A_2 H55C_2 107.4 . . ?
C54_2 C55A_2 H55C_2 107.4 . . ?
C56_2 C55A_2 H55D_2 107.4 . . ?
C54_2 C55A_2 H55D_2 107.4 . . ?
H55C_2 C55A_2 H55D_2 106.9 . . ?
C54_2 C57A_2 C58_2 118.0(5) . . ?
C54_2 C57A_2 H57C_2 107.8 . . ?
C58_2 C57A_2 H57C_2 107.8 . . ?
C54_2 C57A_2 H57D_2 107.8 . . ?
C58_2 C57A_2 H57D_2 107.8 . . ?
H57C_2 C57A_2 H57D_2 107.1 . . ?
C61A_2 C60A_2 C59_2 143.2(12) . . ?
C59_2 C60A_2 C61B_2 115.8(8) . . ?
C61A_2 C60A_2 H60C_2 101.2 . . ?
C59_2 C60A_2 H60C_2 101.2 . . ?
C61A_2 C60A_2 H60D_2 101.2 . . ?
C59_2 C60A_2 H60D_2 101.2 . . ?
H60C_2 C60A_2 H60D_2 104.5 . . ?
C59_2 C60A_2 H60E_2 108.3 . . ?
C61B_2 C60A_2 H60E_2 108.3 . . ?
C59_2 C60A_2 H60F_2 108.3 . . ?
C61B_2 C60A_2 H60F_2 108.3 . . ?
H60E_2 C60A_2 H60F_2 107.4 . . ?
C60A_2 C61A_2 H61D_2 109.5 . . ?
C60A_2 C61A_2 H61E_2 109.5 . . ?
H61D_2 C61A_2 H61E_2 109.5 . . ?
C60A_2 C61A_2 H61F_2 109.5 . . ?
H61D_2 C61A_2 H61F_2 109.5 . . ?
H61E_2 C61A_2 H61F_2 109.5 . . ?
C60A_2 C61B_2 H61G_2 109.5 . . ?
C60A_2 C61B_2 H61H_2 109.5 . . ?
H61G_2 C61B_2 H61H_2 109.5 . . ?
C60A_2 C61B_2 H61I_2 109.5 . . ?
H61G_2 C61B_2 H61I_2 109.5 . . ?
H61H_2 C61B_2 H61I_2 109.5 . . ?
C63_2 C62A_2 C59_2 122.6(4) . . ?
C63_2 C62A_2 H62C_2 106.7 . . ?
C59_2 C62A_2 H62C_2 106.7 . . ?
C63_2 C62A_2 H62D_2 106.7 . . ?
C59_2 C62A_2 H62D_2 106.7 . . ?
H62C_2 C62A_2 H62D_2 106.6 . . ?
C66_2 C65A_2 C64_2 128.2(8) . . ?
C66_2 C65A_2 H65C_2 105.3 . . ?
C64_2 C65A_2 H65C_2 105.3 . . ?
C66_2 C65A_2 H65D_2 105.3 . . ?
C64_2 C65A_2 H65D_2 105.3 . . ?
H65C_2 C65A_2 H65D_2 106.0 . . ?
C68_2 C67A_2 C64_2 120.1(6) . . ?
C68_2 C67A_2 H67C_2 107.3 . . ?
C64_2 C67A_2 H67C_2 107.3 . . ?
C68_2 C67A_2 H67D_2 107.3 . . ?
C64_2 C67A_2 H67D_2 107.3 . . ?
H67C_2 C67A_2 H67D_2 106.9 . . ?
C13_3 N1_3 C5_3 106.58(12) . . ?
C13_3 N1_3 C1_3 111.14(12) . . ?
C5_3 N1_3 C1_3 110.80(13) . . ?
C13_3 N1_3 C9_3 110.56(13) . . ?
C5_3 N1_3 C9_3 110.60(12) . . ?
C1_3 N1_3 C9_3 107.21(13) . . ?
C2_3 C1_3 N1_3 115.14(14) . . ?
C2_3 C1_3 H1A_3 108.5 . . ?
N1_3 C1_3 H1A_3 108.5 . . ?
C2_3 C1_3 H1B_3 108.5 . . ?
N1_3 C1_3 H1B_3 108.5 . . ?
H1A_3 C1_3 H1B_3 107.5 . . ?
C1_3 C2_3 C3_3 110.66(18) . . ?
C1_3 C2_3 H2A_3 109.5 . . ?
C3_3 C2_3 H2A_3 109.5 . . ?
C1_3 C2_3 H2B_3 109.5 . . ?
C3_3 C2_3 H2B_3 109.5 . . ?
H2A_3 C2_3 H2B_3 108.1 . . ?
C4_3 C3_3 C2_3 112.4(2) . . ?
C4_3 C3_3 H3A_3 109.1 . . ?
C2_3 C3_3 H3A_3 109.1 . . ?
C4_3 C3_3 H3B_3 109.1 . . ?
C2_3 C3_3 H3B_3 109.1 . . ?
H3A_3 C3_3 H3B_3 107.8 . . ?
C3_3 C4_3 H4A_3 109.5 . . ?
C3_3 C4_3 H4B_3 109.5 . . ?
H4A_3 C4_3 H4B_3 109.5 . . ?
C3_3 C4_3 H4C_3 109.5 . . ?
H4A_3 C4_3 H4C_3 109.5 . . ?
H4B_3 C4_3 H4C_3 109.5 . . ?
N1_3 C5_3 C6_3 116.11(13) . . ?
N1_3 C5_3 H5A_3 108.3 . . ?
C6_3 C5_3 H5A_3 108.3 . . ?
N1_3 C5_3 H5B_3 108.3 . . ?
C6_3 C5_3 H5B_3 108.3 . . ?
H5A_3 C5_3 H5B_3 107.4 . . ?
C5_3 C6_3 C7_3 108.96(14) . . ?
C5_3 C6_3 H6A_3 109.9 . . ?
C7_3 C6_3 H6A_3 109.9 . . ?
C5_3 C6_3 H6B_3 109.9 . . ?
C7_3 C6_3 H6B_3 109.9 . . ?
H6A_3 C6_3 H6B_3 108.3 . . ?
C8_3 C7_3 C6_3 114.00(15) . . ?
C8_3 C7_3 H7A_3 108.8 . . ?
C6_3 C7_3 H7A_3 108.8 . . ?
C8_3 C7_3 H7B_3 108.8 . . ?
C6_3 C7_3 H7B_3 108.8 . . ?
H7A_3 C7_3 H7B_3 107.6 . . ?
C7_3 C8_3 H8A_3 109.5 . . ?
C7_3 C8_3 H8B_3 109.5 . . ?
H8A_3 C8_3 H8B_3 109.5 . . ?
C7_3 C8_3 H8C_3 109.5 . . ?
H8A_3 C8_3 H8C_3 109.5 . . ?
H8B_3 C8_3 H8C_3 109.5 . . ?
C10_3 C9_3 N1_3 117.09(13) . . ?
C10_3 C9_3 H9A_3 108.0 . . ?
N1_3 C9_3 H9A_3 108.0 . . ?
C10_3 C9_3 H9B_3 108.0 . . ?
N1_3 C9_3 H9B_3 108.0 . . ?
H9A_3 C9_3 H9B_3 107.3 . . ?
C9_3 C10_3 C11_3 116.31(14) . . ?
C9_3 C10_3 H10A_3 108.2 . . ?
C11_3 C10_3 H10A_3 108.2 . . ?
C9_3 C10_3 H10B_3 108.2 . . ?
C11_3 C10_3 H10B_3 108.2 . . ?
H10A_3 C10_3 H10B_3 107.4 . . ?
C12_3 C11_3 C10_3 111.31(15) . . ?
C12_3 C11_3 H11A_3 109.4 . . ?
C10_3 C11_3 H11A_3 109.4 . . ?
C12_3 C11_3 H11B_3 109.4 . . ?
C10_3 C11_3 H11B_3 109.4 . . ?
H11A_3 C11_3 H11B_3 108.0 . . ?
C11_3 C12_3 H12A_3 109.5 . . ?
C11_3 C12_3 H12B_3 109.5 . . ?
H12A_3 C12_3 H12B_3 109.5 . . ?
C11_3 C12_3 H12C_3 109.5 . . ?
H12A_3 C12_3 H12C_3 109.5 . . ?
H12B_3 C12_3 H12C_3 109.5 . . ?
N1_3 C13_3 C14_3 115.32(14) . . ?
N1_3 C13_3 H13A_3 108.4 . . ?
C14_3 C13_3 H13A_3 108.4 . . ?
N1_3 C13_3 H13B_3 108.4 . . ?
C14_3 C13_3 H13B_3 108.4 . . ?
H13A_3 C13_3 H13B_3 107.5 . . ?
C13_3 C14_3 C15_3 109.86(15) . . ?
C13_3 C14_3 H14A_3 109.7 . . ?
C15_3 C14_3 H14A_3 109.7 . . ?
C13_3 C14_3 H14B_3 109.7 . . ?
C15_3 C14_3 H14B_3 109.7 . . ?
H14A_3 C14_3 H14B_3 108.2 . . ?
C16_3 C15_3 C14_3 112.60(16) . . ?
C16_3 C15_3 H15A_3 109.1 . . ?
C14_3 C15_3 H15A_3 109.1 . . ?
C16_3 C15_3 H15B_3 109.1 . . ?
C14_3 C15_3 H15B_3 109.1 . . ?
H15A_3 C15_3 H15B_3 107.8 . . ?
C15_3 C16_3 H16A_3 109.5 . . ?
C15_3 C16_3 H16B_3 109.5 . . ?
H16A_3 C16_3 H16B_3 109.5 . . ?
C15_3 C16_3 H16C_3 109.5 . . ?
H16A_3 C16_3 H16C_3 109.5 . . ?
H16B_3 C16_3 H16C_3 109.5 . . ?
C5_4 N1_4 C9_4 110.37(12) . . ?
C5_4 N1_4 C1_4 111.80(13) . . ?
C9_4 N1_4 C1_4 106.67(13) . . ?
C5_4 N1_4 C13_4 106.68(13) . . ?
C9_4 N1_4 C13_4 110.48(13) . . ?
C1_4 N1_4 C13_4 110.89(12) . . ?
C2_4 C1_4 N1_4 115.91(15) . . ?
C2_4 C1_4 H1A_4 108.3 . . ?
N1_4 C1_4 H1A_4 108.3 . . ?
C2_4 C1_4 H1B_4 108.3 . . ?
N1_4 C1_4 H1B_4 108.3 . . ?
H1A_4 C1_4 H1B_4 107.4 . . ?
C1_4 C2_4 C3_4 110.46(16) . . ?
C1_4 C2_4 H2A_4 109.6 . . ?
C3_4 C2_4 H2A_4 109.6 . . ?
C1_4 C2_4 H2B_4 109.6 . . ?
C3_4 C2_4 H2B_4 109.6 . . ?
H2A_4 C2_4 H2B_4 108.1 . . ?
C4_4 C3_4 C2_4 112.87(18) . . ?
C4_4 C3_4 H3A_4 109.0 . . ?
C2_4 C3_4 H3A_4 109.0 . . ?
C4_4 C3_4 H3B_4 109.0 . . ?
C2_4 C3_4 H3B_4 109.0 . . ?
H3A_4 C3_4 H3B_4 107.8 . . ?
C3_4 C4_4 H4A_4 109.5 . . ?
C3_4 C4_4 H4B_4 109.5 . . ?
H4A_4 C4_4 H4B_4 109.5 . . ?
C3_4 C4_4 H4C_4 109.5 . . ?
H4A_4 C4_4 H4C_4 109.5 . . ?
H4B_4 C4_4 H4C_4 109.5 . . ?
N1_4 C5_4 C6_4 115.42(14) . . ?
N1_4 C5_4 H5A_4 108.4 . . ?
C6_4 C5_4 H5A_4 108.4 . . ?
N1_4 C5_4 H5B_4 108.4 . . ?
C6_4 C5_4 H5B_4 108.4 . . ?
H5A_4 C5_4 H5B_4 107.5 . . ?
C7_4 C6_4 C5_4 110.31(16) . . ?
C7_4 C6_4 H6A_4 109.6 . . ?
C5_4 C6_4 H6A_4 109.6 . . ?
C7_4 C6_4 H6B_4 109.6 . . ?
C5_4 C6_4 H6B_4 109.6 . . ?
H6A_4 C6_4 H6B_4 108.1 . . ?
C8_4 C7_4 C6_4 112.55(18) . . ?
C8_4 C7_4 H7A_4 109.1 . . ?
C6_4 C7_4 H7A_4 109.1 . . ?
C8_4 C7_4 H7B_4 109.1 . . ?
C6_4 C7_4 H7B_4 109.1 . . ?
H7A_4 C7_4 H7B_4 107.8 . . ?
C7_4 C8_4 H8A_4 109.5 . . ?
C7_4 C8_4 H8B_4 109.5 . . ?
H8A_4 C8_4 H8B_4 109.5 . . ?
C7_4 C8_4 H8C_4 109.5 . . ?
H8A_4 C8_4 H8C_4 109.5 . . ?
H8B_4 C8_4 H8C_4 109.5 . . ?
C10_4 C9_4 N1_4 115.40(14) . . ?
C10_4 C9_4 H9A_4 108.4 . . ?
N1_4 C9_4 H9A_4 108.4 . . ?
C10_4 C9_4 H9B_4 108.4 . . ?
N1_4 C9_4 H9B_4 108.4 . . ?
H9A_4 C9_4 H9B_4 107.5 . . ?
C9_4 C10_4 C11_4 110.92(15) . . ?
C9_4 C10_4 H10A_4 109.5 . . ?
C11_4 C10_4 H10A_4 109.5 . . ?
C9_4 C10_4 H10B_4 109.5 . . ?
C11_4 C10_4 H10B_4 109.5 . . ?
H10A_4 C10_4 H10B_4 108.0 . . ?
C12_4 C11_4 C10_4 113.04(15) . . ?
C12_4 C11_4 H11A_4 109.0 . . ?
C10_4 C11_4 H11A_4 109.0 . . ?
C12_4 C11_4 H11B_4 109.0 . . ?
C10_4 C11_4 H11B_4 109.0 . . ?
H11A_4 C11_4 H11B_4 107.8 . . ?
C11_4 C12_4 H12A_4 109.5 . . ?
C11_4 C12_4 H12B_4 109.5 . . ?
H12A_4 C12_4 H12B_4 109.5 . . ?
C11_4 C12_4 H12C_4 109.5 . . ?
H12A_4 C12_4 H12C_4 109.5 . . ?
H12B_4 C12_4 H12C_4 109.5 . . ?
C14_4 C13_4 N1_4 115.76(16) . . ?
C14_4 C13_4 H13A_4 108.3 . . ?
N1_4 C13_4 H13A_4 108.3 . . ?
C14_4 C13_4 H13B_4 108.3 . . ?
N1_4 C13_4 H13B_4 108.3 . . ?
H13A_4 C13_4 H13B_4 107.4 . . ?
C13_4 C14_4 C15_4 110.08(19) . . ?
C13_4 C14_4 H14A_4 109.6 . . ?
C15_4 C14_4 H14A_4 109.6 . . ?
C13_4 C14_4 H14B_4 109.6 . . ?
C15_4 C14_4 H14B_4 109.6 . . ?
H14A_4 C14_4 H14B_4 108.2 . . ?
C16_4 C15_4 C14_4 113.7(2) . . ?
C16_4 C15_4 H15A_4 108.8 . . ?
C14_4 C15_4 H15A_4 108.8 . . ?
C16_4 C15_4 H15B_4 108.8 . . ?
C14_4 C15_4 H15B_4 108.8 . . ?
H15A_4 C15_4 H15B_4 107.7 . . ?
C15_4 C16_4 H16A_4 109.5 . . ?
C15_4 C16_4 H16B_4 109.5 . . ?
H16A_4 C16_4 H16B_4 109.5 . . ?
C15_4 C16_4 H16C_4 109.5 . . ?
H16A_4 C16_4 H16C_4 109.5 . . ?
H16B_4 C16_4 H16C_4 109.5 . . ?
C2_101 C1_101 H1A_101 109.5 . . ?
C2_101 C1_101 H1B_101 109.5 . . ?
H1A_101 C1_101 H1B_101 109.5 . . ?
C2_101 C1_101 H1C_101 109.5 . . ?
H1A_101 C1_101 H1C_101 109.5 . . ?
H1B_101 C1_101 H1C_101 109.5 . . ?
C3_101 C2_101 C1_101 119.4(4) . . ?
C3_101 C2_101 H2A_101 107.5 . . ?
C1_101 C2_101 H2A_101 107.5 . . ?
C3_101 C2_101 H2B_101 107.5 . . ?
C1_101 C2_101 H2B_101 107.5 . . ?
H2A_101 C2_101 H2B_101 107.0 . . ?
C2_101 C3_101 C4_101 117.5(4) . . ?
C2_101 C3_101 H3_101 121.2 . . ?
C4_101 C3_101 H3_101 121.2 . . ?
C3_101 C4_101 C5_101 119.8(4) . . ?
C3_101 C4_101 H4A_101 107.4 . . ?
C5_101 C4_101 H4A_101 107.4 . . ?
C3_101 C4_101 H4B_101 107.4 . . ?
C5_101 C4_101 H4B_101 107.4 . . ?
H4A_101 C4_101 H4B_101 106.9 . . ?
C6_101 C5_101 C4_101 118.9(4) . . ?
C6_101 C5_101 H5_101 120.5 . . ?
C4_101 C5_101 H5_101 120.5 . . ?
C5_101 C6_101 H6A_101 109.5 . . ?
C5_101 C6_101 H6B_101 109.5 . . ?
H6A_101 C6_101 H6B_101 109.5 . . ?
C5_101 C6_101 H6C_101 109.5 . . ?
H6A_101 C6_101 H6C_101 109.5 . . ?
H6B_101 C6_101 H6C_101 109.5 . . ?
C2_102 C1_102 H1A_102 109.5 . . ?
C2_102 C1_102 H1B_102 109.5 . . ?
H1A_102 C1_102 H1B_102 109.5 . . ?
C2_102 C1_102 H1C_102 109.5 . . ?
H1A_102 C1_102 H1C_102 109.5 . . ?
H1B_102 C1_102 H1C_102 109.5 . . ?
C3_102 C2_102 C1_102 128.5(9) . . ?
C3_102 C2_102 H2A_102 105.2 . . ?
C1_102 C2_102 H2A_102 105.2 . . ?
C3_102 C2_102 H2B_102 105.2 . . ?
C1_102 C2_102 H2B_102 105.2 . . ?
H2A_102 C2_102 H2B_102 105.9 . . ?
C2_102 C3_102 C3_102 129.0(9) . 3_667 ?
C2_102 C3_102 H3A_102 105.0 . . ?
C3_102 C3_102 H3A_102 105.0 3_667 . ?
C2_102 C3_102 H3B_102 105.0 . . ?
C3_102 C3_102 H3B_102 105.0 3_667 . ?
H3A_102 C3_102 H3B_102 105.9 . . ?

_refine_diff_density_max         0.762
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.055

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

data_ON208_a
_database_code_depnum_ccdc_archive 'CCDC 2284416'
loop_
_audit_author_name
_audit_author_address
'Kazutaka Shoyama'
;University of Wuerzburg
Germany
;
_audit_update_record             
;
2023-07-25 deposited with the CCDC.	2023-10-02 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT026_ON208_a             
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low ..        28% Check
RESPONSE: The diffraction data for this crystal structure has a low resolution
of 1.0 angstrom due to large unit cell. The analysis was conducted by using
all available diffraction data until 0.66 angstrom, which caused low ratio of
observed / unique reflections.
;
_vrf_PLAT029_ON208_a             
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.927 Why?
RESPONSE: The diffraction data for this crystal structure has a low resolution
of 1.0 angstrom due to large unit cell. During the scaling process a large
portion of outer diffraction shells were rejected as outliners and caused low
completeness of the hkl data set for analysis.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C57 H50 N2 O6, 0.75(C H2 Cl2), 0.36(C H4 O), 1.362(C O)'
_chemical_formula_sum            'C59.47 H52.94 Cl1.50 N2 O7.72'
_chemical_formula_weight         972.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0022 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0046 0.0025 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0081 0.0046 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1198 0.1224 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   12.357(16)
_cell_length_b                   35.92(4)
_cell_length_c                   22.557(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.90(2)
_cell_angle_gamma                90
_cell_volume                     10011(19)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14127
_cell_measurement_theta_min      0.787
_cell_measurement_theta_max      28.147

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.290
_exptl_crystal_F_000             4088.2
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.115
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.997
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.61992
_diffrn_radiation_type           synchrotron
_diffrn_source                   'P11@PETRA III, DESY, Hamburg, Germany'
_diffrn_measurement_device_type  
;
Eiger2 X 16M, High Precision 1-Axis Goniostat with Staeubli sample changing
robot
;
_diffrn_measurement_method       '180° π scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            186667
_diffrn_reflns_av_unetI/netI     0.1551
_diffrn_reflns_av_R_equivalents  0.1926
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -46
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         0.787
_diffrn_reflns_theta_max         28.147
_diffrn_reflns_theta_full        21.836
_diffrn_measured_fraction_theta_max 0.657
_diffrn_measured_fraction_theta_full 0.927
_diffrn_reflns_Laue_measured_fraction_max 0.657
_diffrn_reflns_Laue_measured_fraction_full 0.927
_diffrn_reflns_point_group_measured_fraction_max 0.649
_diffrn_reflns_point_group_measured_fraction_full 0.921
_reflns_number_total             48016
_reflns_number_gt                13673
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.949
_reflns_Friedel_fraction_max     0.641
_reflns_Friedel_fraction_full    0.916

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       'costum designed PXII GUI'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1684P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.2(2)
_chemical_absolute_configuration .
_refine_ls_number_reflns         48016
_refine_ls_number_parameters     2715
_refine_ls_number_restraints     5084
_refine_ls_R_factor_all          0.2672
_refine_ls_R_factor_gt           0.0971
_refine_ls_wR_factor_ref         0.3595
_refine_ls_wR_factor_gt          0.2529
_refine_ls_goodness_of_fit_ref   0.913
_refine_ls_restrained_S_all      0.875
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001

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
O1_1 O 0.5270(8) 0.4579(3) 0.5589(4) 0.101(3) Uani 1 1 d . U . . .
O2_1 O 0.7716(6) 0.3830(3) 0.6548(4) 0.107(3) Uani 1 1 d . U . . .
O3_1 O 0.3345(7) 0.1262(3) 0.4908(4) 0.095(3) Uani 1 1 d . U . . .
O4_1 O 0.0429(6) 0.1960(3) 0.4351(4) 0.092(3) Uani 1 1 d . U . . .
O5_1 O 0.2710(6) 0.3787(3) 0.4576(3) 0.083(2) Uani 1 1 d . U . . .
O6_1 O 0.1559(6) 0.3273(3) 0.4501(3) 0.081(2) Uani 1 1 d . U . . .
N1_1 N 0.6473(7) 0.4219(4) 0.6105(5) 0.091(3) Uani 1 1 d . U . . .
N2_1 N 0.1840(7) 0.1598(4) 0.4676(5) 0.085(3) Uani 1 1 d . U . . .
C1_1 C 0.3584(9) 0.3659(4) 0.4945(5) 0.079(3) Uani 1 1 d . U . . .
C2_1 C 0.4136(9) 0.3974(5) 0.5107(5) 0.084(3) Uani 1 1 d . U . . .
H2_1 H 0.393343 0.421144 0.495664 0.100 Uiso 1 1 calc R U . . .
C3_1 C 0.5012(9) 0.3932(4) 0.5503(5) 0.077(3) Uani 1 1 d . U . . .
C4_1 C 0.5296(9) 0.3573(5) 0.5689(6) 0.083(3) Uani 1 1 d . U . . .
C5_1 C 0.4726(9) 0.3256(4) 0.5509(4) 0.077(3) Uani 1 1 d . U . . .
C6_1 C 0.6211(9) 0.3534(5) 0.6086(5) 0.084(3) Uani 1 1 d . U . . .
C7_1 C 0.6487(10) 0.3209(5) 0.6300(5) 0.088(3) Uani 1 1 d . U . . .
H7_1 H 0.708840 0.319535 0.656657 0.106 Uiso 1 1 calc R U . . .
C8_1 C 0.5929(9) 0.2876(5) 0.6152(6) 0.091(3) Uani 1 1 d . U . . .
C9_1 C 0.5105(10) 0.2906(5) 0.5720(6) 0.086(3) Uani 1 1 d . U . . .
C10_1 C 0.4561(8) 0.2567(4) 0.5460(5) 0.077(3) Uani 1 1 d . U . . .
C11_1 C 0.3553(8) 0.2609(4) 0.5157(5) 0.076(3) Uani 1 1 d . U . . .
C12_1 C 0.5048(10) 0.2212(5) 0.5490(6) 0.087(3) Uani 1 1 d . U . . .
H12_1 H 0.575512 0.219344 0.565889 0.105 Uiso 1 1 calc R U . . .
C13_1 C 0.4549(9) 0.1889(5) 0.5285(5) 0.089(3) Uani 1 1 d . U . . .
H13_1 H 0.491639 0.165703 0.530140 0.107 Uiso 1 1 calc R U . . .
C14_1 C 0.3473(9) 0.1914(5) 0.5050(5) 0.082(3) Uani 1 1 d . U . . .
C15_1 C 0.3000(8) 0.2278(4) 0.4970(5) 0.076(3) Uani 1 1 d . U . . .
C16_1 C 0.1916(9) 0.2291(5) 0.4704(5) 0.080(3) Uani 1 1 d . U . . .
C17_1 C 0.1542(9) 0.2638(4) 0.4581(5) 0.081(3) Uani 1 1 d . U . . .
H17_1 H 0.084386 0.266319 0.440325 0.097 Uiso 1 1 calc R U . . .
C18_1 C 0.2126(9) 0.2953(5) 0.4704(5) 0.079(3) Uani 1 1 d . U . . .
C19_1 C 0.3148(8) 0.2957(4) 0.4983(5) 0.075(3) Uani 1 1 d . U . . .
C20_1 C 0.3786(9) 0.3296(5) 0.5115(5) 0.078(3) Uani 1 1 d . U . . .
C21_1 C 0.5593(11) 0.4272(5) 0.5728(6) 0.090(3) Uani 1 1 d . U . . .
C22_1 C 0.6888(10) 0.3873(5) 0.6265(6) 0.091(3) Uani 1 1 d . U . . .
C23_1 C 0.2942(9) 0.1571(5) 0.4866(5) 0.076(3) Uani 1 1 d . U . . .
C24_1 C 0.1379(9) 0.1942(4) 0.4565(5) 0.081(3) Uani 1 1 d . U . . .
C25_1 C 0.2171(8) 0.3544(4) 0.4165(5) 0.074(2) Uani 1 1 d . U . . .
C26_1 C 0.1351(9) 0.3798(5) 0.3855(5) 0.079(3) Uani 1 1 d . U . . .
C27_1 C 0.0307(9) 0.3656(4) 0.3691(5) 0.081(3) Uani 1 1 d . U . . .
H27_1 H 0.009770 0.341110 0.380018 0.097 Uiso 1 1 calc R U . . .
C28_1 C -0.0387(9) 0.3881(5) 0.3373(5) 0.083(3) Uani 1 1 d . U . . .
H28_1 H -0.107723 0.378912 0.325359 0.100 Uiso 1 1 calc R U . . .
C29_1 C -0.0097(10) 0.4237(5) 0.3224(5) 0.090(4) Uani 1 1 d . U . . .
H29_1 H -0.059119 0.438775 0.300385 0.108 Uiso 1 1 calc R U . . .
C30_1 C 0.0921(9) 0.4385(5) 0.3391(5) 0.090(4) Uani 1 1 d . U . . .
H30_1 H 0.111141 0.463317 0.329343 0.108 Uiso 1 1 calc R U . . .
C31_1 C 0.1647(9) 0.4153(5) 0.3706(5) 0.087(3) Uani 1 1 d . U . . .
H31_1 H 0.234518 0.424285 0.381545 0.104 Uiso 1 1 calc R U . . .
C32_1 C 0.2899(9) 0.3361(4) 0.3704(5) 0.079(3) Uani 1 1 d . U . . .
C33_1 C 0.2522(8) 0.3065(4) 0.3376(5) 0.079(3) Uani 1 1 d . U . . .
H33_1 H 0.183201 0.296030 0.345298 0.095 Uiso 1 1 calc R U . . .
C34_1 C 0.3145(9) 0.2923(4) 0.2939(5) 0.087(4) Uani 1 1 d . U . . .
H34_1 H 0.289639 0.271305 0.271891 0.104 Uiso 1 1 calc R U . . .
C35_1 C 0.4146(9) 0.3081(4) 0.2811(5) 0.088(4) Uani 1 1 d . U . . .
H35_1 H 0.457403 0.297942 0.250487 0.106 Uiso 1 1 calc R U . . .
C36_1 C 0.4519(9) 0.3387(5) 0.3130(5) 0.088(4) Uani 1 1 d . U . . .
H36_1 H 0.519868 0.349618 0.304191 0.106 Uiso 1 1 calc R U . . .
C37_1 C 0.3879(9) 0.3535(4) 0.3585(5) 0.085(3) Uani 1 1 d . U . . .
H37_1 H 0.410903 0.374765 0.380365 0.102 Uiso 1 1 calc R U . . .
C38_1 C 0.6147(9) 0.2528(5) 0.6497(6) 0.093(3) Uani 1 1 d . U . . .
C39_1 C 0.7199(9) 0.2403(5) 0.6550(6) 0.099(4) Uani 1 1 d . U . . .
H39_1 H 0.776938 0.254814 0.639281 0.119 Uiso 1 1 calc R U . . .
C40_1 C 0.7442(10) 0.2060(5) 0.6837(6) 0.095(4) Uani 1 1 d . U . . .
H40_1 H 0.816760 0.197240 0.685390 0.114 Uiso 1 1 calc R U . . .
C41_1 C 0.6626(10) 0.1851(5) 0.7092(6) 0.104(4) Uani 1 1 d . U . . .
C42_1 C 0.5590(10) 0.2008(5) 0.7079(6) 0.107(4) Uani 1 1 d . U . . .
H42_1 H 0.502783 0.188071 0.727849 0.129 Uiso 1 1 calc R U . . .
C43_1 C 0.5333(10) 0.2344(5) 0.6788(5) 0.102(4) Uani 1 1 d . U . . .
H43_1 H 0.461792 0.244064 0.679111 0.122 Uiso 1 1 calc R U . . .
C44_1 C 0.6854(11) 0.1491(5) 0.7378(6) 0.104(4) Uani 1 1 d . U . . .
C45_1 C 0.6401(13) 0.1168(5) 0.6981(8) 0.126(5) Uani 1 1 d . U . . .
H45A_1 H 0.561684 0.119789 0.692869 0.189 Uiso 1 1 calc R U . . .
H45B_1 H 0.655517 0.092898 0.717303 0.189 Uiso 1 1 calc R U . . .
H45C_1 H 0.674664 0.117569 0.659330 0.189 Uiso 1 1 calc R U . . .
C46_1 C 0.6350(11) 0.1482(6) 0.7990(7) 0.128(6) Uani 1 1 d . U . . .
H46A_1 H 0.556748 0.144351 0.794885 0.193 Uiso 1 1 calc R U . . .
H46B_1 H 0.649100 0.171806 0.819413 0.193 Uiso 1 1 calc R U . . .
H46C_1 H 0.666875 0.127703 0.822140 0.193 Uiso 1 1 calc R U . . .
C47_1 C 0.8071(10) 0.1403(6) 0.7428(6) 0.114(5) Uani 1 1 d . U . . .
H47A_1 H 0.837240 0.138305 0.702994 0.171 Uiso 1 1 calc R U . . .
H47B_1 H 0.817388 0.116755 0.763958 0.171 Uiso 1 1 calc R U . . .
H47C_1 H 0.844019 0.160356 0.764588 0.171 Uiso 1 1 calc R U . . .
C48_1 C 0.6995(11) 0.4556(5) 0.6344(6) 0.104(4) Uani 1 1 d D U . . .
H48_1 H 0.764414 0.444881 0.655222 0.125 Uiso 0.45(3) 1 calc R U P A 1
H48A_1 H 0.645286 0.475566 0.625605 0.125 Uiso 0.55(3) 1 calc R U P A 2
C49_1 C 0.643(3) 0.4707(10) 0.6810(12) 0.106(10) Uani 0.45(3) 1 d D U P A 1
H49A_1 H 0.569523 0.476989 0.666446 0.128 Uiso 0.45(3) 1 calc R U P A 1
H49B_1 H 0.679072 0.494331 0.692482 0.128 Uiso 0.45(3) 1 calc R U P A 1
C50_1 C 0.632(3) 0.4465(18) 0.7380(16) 0.107(15) Uani 0.45(3) 1 d D U P A 1
H50A_1 H 0.590789 0.460289 0.767533 0.160 Uiso 0.45(3) 1 calc R U P A 1
H50B_1 H 0.594180 0.423315 0.728020 0.160 Uiso 0.45(3) 1 calc R U P A 1
H50C_1 H 0.704175 0.440727 0.754162 0.160 Uiso 0.45(3) 1 calc R U P A 1
C51_1 C 0.752(3) 0.4773(13) 0.5830(14) 0.114(12) Uani 0.45(3) 1 d D U P A 1
H51A_1 H 0.774189 0.458893 0.552761 0.136 Uiso 0.45(3) 1 calc R U P A 1
H51B_1 H 0.695392 0.493113 0.564425 0.136 Uiso 0.45(3) 1 calc R U P A 1
C52_1 C 0.846(5) 0.5011(19) 0.596(3) 0.120(15) Uani 0.45(3) 1 d D U P A 1
H52A_1 H 0.870685 0.513001 0.559962 0.180 Uiso 0.45(3) 1 calc R U P A 1
H52B_1 H 0.825669 0.520280 0.625080 0.180 Uiso 0.45(3) 1 calc R U P A 1
H52C_1 H 0.904852 0.485893 0.613358 0.180 Uiso 0.45(3) 1 calc R U P A 1
C53_1 C 0.1232(10) 0.1256(4) 0.4527(5) 0.087(3) Uani 1 1 d D U . . .
H53_1 H 0.048159 0.134561 0.443561 0.104 Uiso 1 1 calc R U . . .
C54_1 C 0.1111(13) 0.1018(5) 0.5033(7) 0.120(5) Uani 1 1 d D U . . .
H54A_1 H 0.102457 0.117386 0.539094 0.144 Uiso 1 1 calc R U . . .
H54B_1 H 0.177766 0.086832 0.508766 0.144 Uiso 1 1 calc R U . . .
C55_1 C 0.0107(13) 0.0746(5) 0.4973(7) 0.124(5) Uani 1 1 d D U . . .
H55A_1 H -0.008485 0.071323 0.455271 0.186 Uiso 1 1 calc R U . . .
H55B_1 H -0.051047 0.085178 0.518175 0.186 Uiso 1 1 calc R U . . .
H55C_1 H 0.029436 0.050369 0.514663 0.186 Uiso 1 1 calc R U . . .
C56_1 C 0.1613(14) 0.1083(5) 0.3939(6) 0.118(5) Uani 1 1 d D U . . .
H56A_1 H 0.231289 0.095712 0.401758 0.142 Uiso 1 1 calc R U . . .
H56B_1 H 0.108463 0.088916 0.381986 0.142 Uiso 1 1 calc R U . . .
C57_1 C 0.1751(12) 0.1333(5) 0.3439(6) 0.116(5) Uani 1 1 d D U . . .
H57A_1 H 0.219897 0.121216 0.314084 0.174 Uiso 1 1 calc R U . . .
H57B_1 H 0.210509 0.156262 0.357506 0.174 Uiso 1 1 calc R U . . .
H57C_1 H 0.104100 0.139333 0.326429 0.174 Uiso 1 1 calc R U . . .
C49A_1 C 0.707(2) 0.4555(8) 0.7053(12) 0.093(8) Uani 0.55(3) 1 d D U P A 2
H49C_1 H 0.768866 0.439697 0.718528 0.111 Uiso 0.55(3) 1 calc R U P A 2
H49D_1 H 0.720586 0.481131 0.719832 0.111 Uiso 0.55(3) 1 calc R U P A 2
C50A_1 C 0.600(3) 0.4403(14) 0.7314(17) 0.107(12) Uani 0.55(3) 1 d D U P A 2
H50D_1 H 0.605468 0.440284 0.774751 0.161 Uiso 0.55(3) 1 calc R U P A 2
H50E_1 H 0.539729 0.456139 0.718512 0.161 Uiso 0.55(3) 1 calc R U P A 2
H50F_1 H 0.587903 0.414795 0.717210 0.161 Uiso 0.55(3) 1 calc R U P A 2
C51A_1 C 0.794(2) 0.4686(11) 0.6068(14) 0.111(10) Uani 0.55(3) 1 d D U P A 2
H51C_1 H 0.779218 0.468792 0.563529 0.133 Uiso 0.55(3) 1 calc R U P A 2
H51D_1 H 0.851433 0.449944 0.614192 0.133 Uiso 0.55(3) 1 calc R U P A 2
C52A_1 C 0.840(4) 0.5056(13) 0.623(2) 0.108(12) Uani 0.55(3) 1 d D U P A 2
H52D_1 H 0.904694 0.510125 0.599413 0.162 Uiso 0.55(3) 1 calc R U P A 2
H52E_1 H 0.785933 0.524959 0.614004 0.162 Uiso 0.55(3) 1 calc R U P A 2
H52F_1 H 0.858611 0.505991 0.664992 0.162 Uiso 0.55(3) 1 calc R U P A 2
O1_2 O 1.0014(7) 0.1692(4) 0.6073(4) 0.100(3) Uani 1 1 d . U . . .
O2_2 O 1.2583(6) 0.2508(3) 0.6759(4) 0.107(3) Uani 1 1 d . U . . .
O3_2 O 0.8592(8) 0.4858(3) 0.4222(4) 0.105(3) Uani 1 1 d . U . . .
O4_2 O 0.5523(7) 0.4158(3) 0.3984(4) 0.106(3) Uani 1 1 d . U . . .
O5_2 O 0.7635(6) 0.2378(3) 0.4757(4) 0.087(3) Uani 1 1 d . U . . .
O6_2 O 0.6497(6) 0.2876(3) 0.4586(3) 0.082(2) Uani 1 1 d . U . . .
N1_2 N 1.1233(8) 0.2091(4) 0.6488(4) 0.087(3) Uani 1 1 d . U . . .
N2_2 N 0.7062(9) 0.4503(4) 0.4062(5) 0.097(3) Uani 1 1 d . U . . .
C1_2 C 0.8449(9) 0.2523(5) 0.5101(5) 0.083(3) Uani 1 1 d . U . . .
C2_2 C 0.8962(9) 0.2236(5) 0.5416(5) 0.088(4) Uani 1 1 d . U . . .
H2_2 H 0.872004 0.198710 0.536593 0.105 Uiso 1 1 calc R U . . .
C3_2 C 0.9830(9) 0.2313(5) 0.5805(5) 0.085(3) Uani 1 1 d . U . . .
C4_2 C 1.0156(9) 0.2676(5) 0.5854(5) 0.081(3) Uani 1 1 d . U . . .
C5_2 C 0.9622(9) 0.2982(4) 0.5568(5) 0.082(3) Uani 1 1 d . U . . .
C6_2 C 1.1113(8) 0.2749(5) 0.6213(5) 0.083(3) Uani 1 1 d . U . . .
C7_2 C 1.1414(9) 0.3110(5) 0.6311(5) 0.086(3) Uani 1 1 d . U . . .
H7_2 H 1.201548 0.315128 0.657047 0.103 Uiso 1 1 calc R U . . .
C8_2 C 1.0909(9) 0.3424(5) 0.6061(5) 0.087(3) Uani 1 1 d . U . . .
C9_2 C 1.0048(10) 0.3352(5) 0.5647(5) 0.081(3) Uani 1 1 d . U . . .
C10_2 C 0.9578(9) 0.3640(4) 0.5271(5) 0.081(3) Uani 1 1 d . U . . .
C11_2 C 0.8565(9) 0.3590(4) 0.4974(5) 0.079(3) Uani 1 1 d . U . . .
C12_2 C 1.0089(10) 0.3989(4) 0.5165(5) 0.088(3) Uani 1 1 d . U . . .
H12_2 H 1.079193 0.402412 0.533234 0.106 Uiso 1 1 calc R U . . .
C13_2 C 0.9657(9) 0.4278(4) 0.4843(5) 0.085(3) Uani 1 1 d . U . . .
H13_2 H 1.005453 0.450022 0.477416 0.102 Uiso 1 1 calc R U . . .
C14_2 C 0.8633(10) 0.4233(4) 0.4626(6) 0.085(3) Uani 1 1 d . U . . .
C15_2 C 0.8083(9) 0.3901(4) 0.4678(5) 0.081(3) Uani 1 1 d . U . . .
C16_2 C 0.7015(10) 0.3854(5) 0.4442(6) 0.084(3) Uani 1 1 d . U . . .
C17_2 C 0.6517(9) 0.3520(4) 0.4436(5) 0.080(3) Uani 1 1 d . U . . .
H17_2 H 0.579671 0.349488 0.428781 0.096 Uiso 1 1 calc R U . . .
C18_2 C 0.7100(10) 0.3208(5) 0.4657(5) 0.082(3) Uani 1 1 d . U . . .
C19_2 C 0.8119(9) 0.3226(4) 0.4925(5) 0.076(3) Uani 1 1 d . U . . .
C20_2 C 0.8683(9) 0.2902(5) 0.5187(5) 0.079(3) Uani 1 1 d . U . . .
C21_2 C 1.0332(11) 0.2007(5) 0.6111(5) 0.088(3) Uani 1 1 d . U . . .
C22_2 C 1.1710(10) 0.2443(5) 0.6495(5) 0.087(3) Uani 1 1 d . U . . .
C23_2 C 0.8117(12) 0.4552(5) 0.4299(6) 0.096(4) Uani 1 1 d . U . . .
C24_2 C 0.6476(10) 0.4188(5) 0.4148(6) 0.091(3) Uani 1 1 d . U . . .
C25_2 C 0.7055(8) 0.2580(4) 0.4306(5) 0.078(3) Uani 1 1 d . U . . .
C26_2 C 0.6202(8) 0.2302(5) 0.4089(5) 0.078(3) Uani 1 1 d . U . . .
C27_2 C 0.6445(9) 0.1924(5) 0.4045(5) 0.085(3) Uani 1 1 d . U . . .
H27_2 H 0.714733 0.184199 0.416270 0.101 Uiso 1 1 calc R U . . .
C28_2 C 0.5703(9) 0.1661(5) 0.3837(5) 0.090(4) Uani 1 1 d . U . . .
H28_2 H 0.588875 0.140499 0.381711 0.109 Uiso 1 1 calc R U . . .
C29_2 C 0.4686(10) 0.1784(5) 0.3660(5) 0.089(4) Uani 1 1 d . U . . .
H29_2 H 0.416944 0.161109 0.350773 0.107 Uiso 1 1 calc R U . . .
C30_2 C 0.4417(9) 0.2160(5) 0.3703(5) 0.085(3) Uani 1 1 d . U . . .
H30_2 H 0.371470 0.224070 0.358449 0.102 Uiso 1 1 calc R U . . .
C31_2 C 0.5164(9) 0.2417(5) 0.3917(5) 0.084(3) Uani 1 1 d . U . . .
H31_2 H 0.496845 0.267160 0.394667 0.101 Uiso 1 1 calc R U . . .
C32_2 C 0.7732(8) 0.2706(4) 0.3827(5) 0.079(3) Uani 1 1 d . U . . .
C33_2 C 0.8779(9) 0.2560(4) 0.3730(5) 0.084(4) Uani 1 1 d . U . . .
H33_2 H 0.906994 0.237545 0.398962 0.101 Uiso 1 1 calc R U . . .
C34_2 C 0.9374(9) 0.2685(5) 0.3259(5) 0.089(4) Uani 1 1 d . U . . .
H34_2 H 1.008362 0.258941 0.320897 0.107 Uiso 1 1 calc R U . . .
C35_2 C 0.8984(9) 0.2943(5) 0.2855(6) 0.092(4) Uani 1 1 d . U . . .
H35_2 H 0.940806 0.302808 0.253441 0.110 Uiso 1 1 calc R U . . .
C36_2 C 0.7947(9) 0.3071(5) 0.2943(5) 0.091(4) Uani 1 1 d . U . . .
H36_2 H 0.764970 0.324675 0.267155 0.109 Uiso 1 1 calc R U . . .
C37_2 C 0.7331(8) 0.2955(4) 0.3405(5) 0.075(3) Uani 1 1 d . U . . .
H37_2 H 0.661267 0.304592 0.343930 0.090 Uiso 1 1 calc R U . . .
C38_2 C 1.1213(9) 0.3795(5) 0.6267(6) 0.092(3) Uani 1 1 d . U . . .
C39_2 C 1.2265(9) 0.3923(5) 0.6216(6) 0.097(4) Uani 1 1 d . U . . .
H39_2 H 1.280649 0.376006 0.607159 0.116 Uiso 1 1 calc R U . . .
C40_2 C 1.2547(10) 0.4287(5) 0.6374(6) 0.100(4) Uani 1 1 d . U . . .
H40_2 H 1.323981 0.437919 0.627052 0.121 Uiso 1 1 calc R U . . .
C41_2 C 1.1856(10) 0.4516(5) 0.6675(6) 0.099(4) Uani 1 1 d . U . . .
C42_2 C 1.0803(10) 0.4384(5) 0.6753(5) 0.091(3) Uani 1 1 d . U . . .
H42_2 H 1.029164 0.454074 0.694011 0.110 Uiso 1 1 calc R U . . .
C43_2 C 1.0476(10) 0.4031(5) 0.6569(5) 0.087(3) Uani 1 1 d . U . . .
H43_2 H 0.976183 0.394799 0.664470 0.105 Uiso 1 1 calc R U . . .
C44_2 C 1.2167(10) 0.4909(5) 0.6901(7) 0.107(4) Uani 1 1 d . U . . .
C45_2 C 1.3313(12) 0.5013(6) 0.6671(10) 0.155(8) Uani 1 1 d . U . . .
H45A_2 H 1.326901 0.506267 0.624427 0.233 Uiso 1 1 calc R U . . .
H45B_2 H 1.381326 0.480598 0.674636 0.233 Uiso 1 1 calc R U . . .
H45C_2 H 1.357595 0.523578 0.687864 0.233 Uiso 1 1 calc R U . . .
C46_2 C 1.2252(13) 0.4893(6) 0.7577(7) 0.129(6) Uani 1 1 d . U . . .
H46A_2 H 1.266890 0.467320 0.769785 0.193 Uiso 1 1 calc R U . . .
H46B_2 H 1.152508 0.487939 0.774288 0.193 Uiso 1 1 calc R U . . .
H46C_2 H 1.261762 0.511807 0.772463 0.193 Uiso 1 1 calc R U . . .
C47_2 C 1.1347(12) 0.5193(5) 0.6721(8) 0.129(5) Uani 1 1 d . U . . .
H47A_2 H 1.134349 0.522071 0.628914 0.194 Uiso 1 1 calc R U . . .
H47B_2 H 1.152946 0.543173 0.690723 0.194 Uiso 1 1 calc R U . . .
H47C_2 H 1.063000 0.511267 0.684956 0.194 Uiso 1 1 calc R U . . .
C48_2 C 1.1749(10) 0.1779(5) 0.6826(6) 0.101(4) Uani 1 1 d . U . . .
H48_2 H 1.118482 0.157926 0.682635 0.121 Uiso 1 1 calc R U . . .
C49_2 C 1.2677(13) 0.1612(6) 0.6471(8) 0.124(5) Uani 1 1 d . U . . .
H49A_2 H 1.239961 0.156388 0.606407 0.148 Uiso 1 1 calc R U . . .
H49B_2 H 1.324616 0.180470 0.644021 0.148 Uiso 1 1 calc R U . . .
C50_2 C 1.3181(12) 0.1279(6) 0.6679(9) 0.135(6) Uani 1 1 d . U . . .
H50A_2 H 1.385767 0.123942 0.646744 0.202 Uiso 1 1 calc R U . . .
H50B_2 H 1.269498 0.106760 0.660872 0.202 Uiso 1 1 calc R U . . .
H50C_2 H 1.333743 0.130134 0.710515 0.202 Uiso 1 1 calc R U . . .
C51_2 C 1.1967(12) 0.1855(6) 0.7462(6) 0.122(6) Uani 1 1 d . U . . .
H51A_2 H 1.216045 0.161890 0.766367 0.146 Uiso 1 1 calc R U . . .
H51B_2 H 1.259567 0.202476 0.749903 0.146 Uiso 1 1 calc R U . . .
C52_2 C 1.1038(13) 0.2023(6) 0.7763(7) 0.136(7) Uani 1 1 d . U . . .
H52A_2 H 1.084165 0.225773 0.756619 0.204 Uiso 1 1 calc R U . . .
H52B_2 H 1.123252 0.207270 0.817840 0.204 Uiso 1 1 calc R U . . .
H52C_2 H 1.042139 0.185203 0.774423 0.204 Uiso 1 1 calc R U . . .
C53_2 C 0.6579(12) 0.4816(5) 0.3731(7) 0.109(4) Uani 1 1 d . U . . .
H53_2 H 0.716046 0.500129 0.364679 0.131 Uiso 0.53(2) 1 calc R U P B 1
H53A_2 H 0.581740 0.473819 0.363992 0.131 Uiso 0.47(2) 1 calc R U P B 2
C54_2 C 0.573(4) 0.5003(11) 0.4196(16) 0.151(13) Uani 0.53(2) 1 d D U P B 1
H54A_2 H 0.601624 0.500583 0.460850 0.181 Uiso 0.53(2) 1 calc R U P B 1
H54B_2 H 0.501138 0.488011 0.418339 0.181 Uiso 0.53(2) 1 calc R U P B 1
C55_2 C 0.570(5) 0.5443(19) 0.388(5) 0.20(2) Uani 0.53(2) 1 d D U P B 1
H55A_2 H 0.520902 0.560288 0.410881 0.293 Uiso 0.53(2) 1 calc R U P B 1
H55B_2 H 0.642578 0.554959 0.389138 0.293 Uiso 0.53(2) 1 calc R U P B 1
H55C_2 H 0.543375 0.542547 0.347170 0.293 Uiso 0.53(2) 1 calc R U P B 1
C56_2 C 0.606(2) 0.4692(10) 0.3136(12) 0.124(11) Uani 0.53(2) 1 d D U P B 1
H56A_2 H 0.536951 0.456084 0.321939 0.149 Uiso 0.53(2) 1 calc R U P B 1
H56B_2 H 0.587341 0.491656 0.290034 0.149 Uiso 0.53(2) 1 calc R U P B 1
C57_2 C 0.673(3) 0.4448(12) 0.2779(17) 0.117(13) Uani 0.53(2) 1 d D U P B 1
H57A_2 H 0.634479 0.438276 0.241148 0.175 Uiso 0.53(2) 1 calc R U P B 1
H57B_2 H 0.740606 0.457767 0.268350 0.175 Uiso 0.53(2) 1 calc R U P B 1
H57C_2 H 0.690130 0.422134 0.300309 0.175 Uiso 0.53(2) 1 calc R U P B 1
C54A_2 C 0.648(4) 0.5179(16) 0.410(2) 0.171(18) Uani 0.47(2) 1 d D U P B 2
H54C_2 H 0.705368 0.535651 0.398545 0.205 Uiso 0.47(2) 1 calc R U P B 2
H54D_2 H 0.657454 0.512205 0.452711 0.205 Uiso 0.47(2) 1 calc R U P B 2
C55A_2 C 0.521(5) 0.538(2) 0.397(6) 0.20(2) Uani 0.47(2) 1 d D U P B 2
H55D_2 H 0.514522 0.560446 0.420010 0.296 Uiso 0.47(2) 1 calc R U P B 2
H55E_2 H 0.512752 0.543247 0.354555 0.296 Uiso 0.47(2) 1 calc R U P B 2
H55F_2 H 0.464971 0.519867 0.408570 0.296 Uiso 0.47(2) 1 calc R U P B 2
C56A_2 C 0.714(2) 0.4869(11) 0.3094(14) 0.114(10) Uani 0.47(2) 1 d D U P B 2
H56C_2 H 0.679273 0.508543 0.289615 0.137 Uiso 0.47(2) 1 calc R U P B 2
H56D_2 H 0.790800 0.493354 0.316538 0.137 Uiso 0.47(2) 1 calc R U P B 2
C57A_2 C 0.710(4) 0.4555(16) 0.268(3) 0.137(18) Uani 0.47(2) 1 d D U P B 2
H57D_2 H 0.746246 0.462368 0.231491 0.205 Uiso 0.47(2) 1 calc R U P B 2
H57E_2 H 0.746044 0.434000 0.286196 0.205 Uiso 0.47(2) 1 calc R U P B 2
H57F_2 H 0.634041 0.449253 0.259159 0.205 Uiso 0.47(2) 1 calc R U P B 2
O1_3 O 0.0031(6) 0.8114(3) 0.9125(4) 0.094(3) Uani 1 1 d . U . . .
O2_3 O 0.2978(6) 0.8786(3) 0.9721(4) 0.089(2) Uani 1 1 d . U . . .
O3_3 O 0.7091(7) 0.6175(4) 1.1361(4) 0.113(3) Uani 1 1 d . U . . .
O4_3 O 0.4681(7) 0.5457(4) 1.0337(6) 0.118(4) Uani 1 1 d . U . . .
O5_3 O 0.1057(5) 0.6794(3) 0.9281(3) 0.080(2) Uani 1 1 d . U . . .
O6_3 O 0.2159(6) 0.6287(3) 0.9327(3) 0.086(2) Uani 1 1 d . U . . .
N1_3 N 0.1457(7) 0.8457(4) 0.9453(4) 0.081(2) Uani 1 1 d . U . . .
N2_3 N 0.5841(9) 0.5799(4) 1.0876(5) 0.093(3) Uani 1 1 d . U . . .
C1_3 C 0.1614(8) 0.7107(4) 0.9483(5) 0.078(3) Uani 1 1 d . U . . .
C2_3 C 0.1078(8) 0.7441(4) 0.9374(5) 0.075(3) Uani 1 1 d . U . . .
H2_3 H 0.037967 0.743220 0.919274 0.091 Uiso 1 1 calc R U . . .
C3_3 C 0.1505(8) 0.7778(4) 0.9514(5) 0.077(3) Uani 1 1 d . U . . .
C4_3 C 0.2574(8) 0.7786(4) 0.9779(5) 0.073(3) Uani 1 1 d . U . . .
C5_3 C 0.3069(9) 0.7445(4) 0.9927(5) 0.076(3) Uani 1 1 d . U . . .
C6_3 C 0.3059(9) 0.8128(5) 0.9859(5) 0.080(3) Uani 1 1 d . U . . .
C7_3 C 0.4134(10) 0.8130(5) 1.0076(6) 0.090(4) Uani 1 1 d . U . . .
H7_3 H 0.452547 0.835728 1.008581 0.108 Uiso 1 1 calc R U . . .
C8_3 C 0.4619(10) 0.7816(5) 1.0270(6) 0.093(3) Uani 1 1 d . U . . .
H8_3 H 0.533707 0.783054 1.042441 0.112 Uiso 1 1 calc R U . . .
C9_3 C 0.4106(9) 0.7471(5) 1.0251(5) 0.081(3) Uani 1 1 d . U . . .
C10_3 C 0.4541(8) 0.7132(5) 1.0504(5) 0.078(3) Uani 1 1 d . U . . .
C11_3 C 0.4177(8) 0.6788(5) 1.0313(5) 0.077(3) Uani 1 1 d . U . . .
C12_3 C 0.5371(9) 0.7157(5) 1.0941(5) 0.083(3) Uani 1 1 d . U . . .
C13_3 C 0.5923(9) 0.6820(5) 1.1102(5) 0.091(3) Uani 1 1 d . U . . .
H13_3 H 0.651764 0.683418 1.137327 0.109 Uiso 1 1 calc R U . . .
C14_3 C 0.5635(10) 0.6484(5) 1.0887(5) 0.088(3) Uani 1 1 d . U . . .
C15_3 C 0.4719(9) 0.6461(5) 1.0496(5) 0.081(3) Uani 1 1 d . U . . .
C16_3 C 0.4417(10) 0.6112(5) 1.0306(6) 0.087(3) Uani 1 1 d . U . . .
C17_3 C 0.3568(9) 0.6083(4) 0.9901(5) 0.083(3) Uani 1 1 d . U . . .
H17_3 H 0.337877 0.584580 0.974675 0.100 Uiso 1 1 calc R U . . .
C18_3 C 0.2974(9) 0.6400(4) 0.9712(5) 0.076(3) Uani 1 1 d . U . . .
C19_3 C 0.3231(8) 0.6748(4) 0.9908(5) 0.078(3) Uani 1 1 d . U . . .
C20_3 C 0.2616(9) 0.7093(4) 0.9774(5) 0.073(3) Uani 1 1 d . U . . .
C21_3 C 0.0928(9) 0.8118(4) 0.9344(5) 0.079(3) Uani 1 1 d . U . . .
C22_3 C 0.2569(10) 0.8478(5) 0.9684(6) 0.084(3) Uani 1 1 d . U . . .
C23_3 C 0.6227(9) 0.6141(5) 1.1046(5) 0.091(3) Uani 1 1 d . U . . .
C24_3 C 0.4947(10) 0.5763(6) 1.0483(6) 0.092(3) Uani 1 1 d . U . . .
C25_3 C 0.1615(9) 0.6528(4) 0.8930(5) 0.078(3) Uani 1 1 d . U . . .
C26_3 C 0.0816(8) 0.6295(5) 0.8617(5) 0.081(3) Uani 1 1 d . U . . .
C27_3 C -0.0230(9) 0.6421(5) 0.8472(5) 0.090(4) Uani 1 1 d . U . . .
H27_3 H -0.046336 0.666025 0.859482 0.108 Uiso 1 1 calc R U . . .
C28_3 C -0.0948(10) 0.6182(5) 0.8133(6) 0.091(4) Uani 1 1 d . U . . .
H28_3 H -0.163692 0.627398 0.801027 0.109 Uiso 1 1 calc R U . . .
C29_3 C -0.0669(11) 0.5836(5) 0.7987(7) 0.100(4) Uani 1 1 d . U . . .
H29_3 H -0.117162 0.568080 0.778128 0.120 Uiso 1 1 calc R U . . .
C30_3 C 0.0343(10) 0.5703(5) 0.8134(5) 0.093(4) Uani 1 1 d . U . . .
H30_3 H 0.055479 0.545979 0.801730 0.111 Uiso 1 1 calc R U . . .
C31_3 C 0.1065(10) 0.5932(5) 0.8461(5) 0.088(3) Uani 1 1 d . U . . .
H31_3 H 0.174834 0.583296 0.857862 0.106 Uiso 1 1 calc R U . . .
C32_3 C 0.2368(8) 0.6707(4) 0.8497(5) 0.079(3) Uani 1 1 d . U . . .
C33_3 C 0.2019(9) 0.7004(4) 0.8170(5) 0.086(4) Uani 1 1 d . U . . .
H33_3 H 0.132851 0.710814 0.824666 0.103 Uiso 1 1 calc R U . . .
C34_3 C 0.2652(8) 0.7160(4) 0.7722(5) 0.081(3) Uani 1 1 d . U . . .
H34_3 H 0.241160 0.737636 0.751623 0.097 Uiso 1 1 calc R U . . .
C35_3 C 0.3642(9) 0.6994(5) 0.7581(5) 0.089(4) Uani 1 1 d . U . . .
H35_3 H 0.405516 0.708496 0.726093 0.107 Uiso 1 1 calc R U . . .
C36_3 C 0.4003(8) 0.6699(4) 0.7912(5) 0.086(4) Uani 1 1 d . U . . .
H36_3 H 0.469891 0.659699 0.784044 0.103 Uiso 1 1 calc R U . . .
C37_3 C 0.3364(8) 0.6545(4) 0.8352(5) 0.084(4) Uani 1 1 d . U . . .
H37_3 H 0.360479 0.632869 0.855597 0.101 Uiso 1 1 calc R U . . .
C38_3 C 0.5677(10) 0.7488(5) 1.1260(7) 0.104(4) Uani 1 1 d . U . . .
C39_3 C 0.4838(11) 0.7703(5) 1.1595(6) 0.108(4) Uani 1 1 d . U . . .
H39_3 H 0.411981 0.761001 1.161613 0.130 Uiso 1 1 calc R U . . .
C40_3 C 0.5098(10) 0.8024(5) 1.1865(6) 0.105(4) Uani 1 1 d . U . . .
H40_3 H 0.455517 0.816010 1.206597 0.126 Uiso 1 1 calc R U . . .
C41_3 C 0.6171(10) 0.8165(5) 1.1855(5) 0.099(4) Uani 1 1 d . U . . .
C42_3 C 0.6979(10) 0.7941(5) 1.1619(6) 0.108(5) Uani 1 1 d . U . . .
H42_3 H 0.771142 0.802091 1.164460 0.130 Uiso 1 1 calc R U . . .
C43_3 C 0.6750(10) 0.7621(5) 1.1362(5) 0.091(4) Uani 1 1 d . U . . .
H43_3 H 0.733458 0.747055 1.123593 0.110 Uiso 1 1 calc R U . . .
C44_3 C 0.6379(10) 0.8545(5) 1.2145(7) 0.109(4) Uani 1 1 d . U . . .
C45_3 C 0.5925(11) 0.8870(6) 1.1740(8) 0.126(5) Uani 1 1 d . U . . .
H45A_3 H 0.639818 0.890384 1.139931 0.189 Uiso 1 1 calc R U . . .
H45B_3 H 0.590279 0.910171 1.196986 0.189 Uiso 1 1 calc R U . . .
H45C_3 H 0.519339 0.880744 1.159935 0.189 Uiso 1 1 calc R U . . .
C46_3 C 0.5900(9) 0.8537(6) 1.2789(7) 0.136(7) Uani 1 1 d . U . . .
H46A_3 H 0.511101 0.851186 1.276312 0.203 Uiso 1 1 calc R U . . .
H46B_3 H 0.608631 0.876906 1.299563 0.203 Uiso 1 1 calc R U . . .
H46C_3 H 0.620524 0.832547 1.300922 0.203 Uiso 1 1 calc R U . . .
C47_3 C 0.7640(10) 0.8630(5) 1.2207(8) 0.120(6) Uani 1 1 d . U . . .
H47A_3 H 0.802079 0.840583 1.234211 0.179 Uiso 1 1 calc R U . . .
H47B_3 H 0.775655 0.883084 1.249593 0.179 Uiso 1 1 calc R U . . .
H47C_3 H 0.791872 0.870713 1.182158 0.179 Uiso 1 1 calc R U . . .
C48_3 C 0.0880(9) 0.8802(4) 0.9322(5) 0.089(3) Uani 1 1 d . U . . .
H48_3 H 0.013531 0.871956 0.920180 0.107 Uiso 1 1 calc R U . . .
C49_3 C 0.0703(11) 0.9055(5) 0.9876(7) 0.112(5) Uani 1 1 d . U . . .
H49A_3 H 0.057436 0.889336 1.022331 0.134 Uiso 1 1 calc R U . . .
H49B_3 H 0.137615 0.919677 0.995656 0.134 Uiso 1 1 calc R U . . .
C50_3 C -0.0204(12) 0.9321(6) 0.9819(7) 0.125(6) Uani 1 1 d . U . . .
H50A_3 H -0.006824 0.949254 0.949084 0.188 Uiso 1 1 calc R U . . .
H50B_3 H -0.026718 0.946286 1.018858 0.188 Uiso 1 1 calc R U . . .
H50C_3 H -0.087804 0.918473 0.974145 0.188 Uiso 1 1 calc R U . . .
C51_3 C 0.1305(13) 0.8993(5) 0.8782(5) 0.110(5) Uani 1 1 d . U . . .
H51A_3 H 0.085912 0.921749 0.870658 0.132 Uiso 1 1 calc R U . . .
H51B_3 H 0.205163 0.907825 0.887259 0.132 Uiso 1 1 calc R U . . .
C52_3 C 0.1325(11) 0.8774(5) 0.8242(5) 0.105(5) Uani 1 1 d . U . . .
H52A_3 H 0.058164 0.872065 0.811017 0.157 Uiso 1 1 calc R U . . .
H52B_3 H 0.171003 0.854031 0.831703 0.157 Uiso 1 1 calc R U . . .
H52C_3 H 0.169623 0.891492 0.793294 0.157 Uiso 1 1 calc R U . . .
C53_3 C 0.6435(10) 0.5469(5) 1.1093(6) 0.102(4) Uani 1 1 d . U . . .
H53_3 H 0.590977 0.528248 1.092890 0.122 Uiso 1 1 calc R U . . .
C54_3 C 0.634(3) 0.5359(8) 1.1684(9) 0.218(14) Uani 1 1 d . U . . .
H54A_3 H 0.701667 0.543195 1.189383 0.262 Uiso 1 1 calc R U . . .
H54B_3 H 0.630913 0.508354 1.168914 0.262 Uiso 1 1 calc R U . . .
C55_3 C 0.542(2) 0.5498(8) 1.2041(9) 0.198(12) Uani 1 1 d . U . . .
H55A_3 H 0.504258 0.569738 1.182256 0.298 Uiso 1 1 calc R U . . .
H55B_3 H 0.569315 0.559572 1.241990 0.298 Uiso 1 1 calc R U . . .
H55C_3 H 0.491246 0.529394 1.211392 0.298 Uiso 1 1 calc R U . . .
C56_3 C 0.7344(17) 0.5365(7) 1.0694(9) 0.169(9) Uani 1 1 d . U . . .
H56A_3 H 0.705056 0.536360 1.028337 0.202 Uiso 1 1 calc R U . . .
H56B_3 H 0.788487 0.556788 1.071743 0.202 Uiso 1 1 calc R U . . .
C57_3 C 0.7916(12) 0.5022(5) 1.0780(8) 0.123(6) Uani 1 1 d . U . . .
H57A_3 H 0.746153 0.481417 1.064429 0.185 Uiso 1 1 calc R U . . .
H57B_3 H 0.809402 0.499023 1.120176 0.185 Uiso 1 1 calc R U . . .
H57C_3 H 0.858499 0.502645 1.055202 0.185 Uiso 1 1 calc R U . . .
O1_4 O 0.4942(6) 0.5914(3) 0.8783(4) 0.099(3) Uani 1 1 d . U . . .
O2_4 O 0.8036(7) 0.5227(3) 0.8905(5) 0.108(3) Uani 1 1 d . U . . .
O3_4 O 1.2119(6) 0.7515(3) 1.1510(4) 0.098(3) Uani 1 1 d . U . . .
O4_4 O 0.9572(7) 0.8364(3) 1.0880(4) 0.103(3) Uani 1 1 d . U . . .
O5_4 O 0.7121(6) 0.7696(3) 0.9570(3) 0.080(2) Uani 1 1 d . U . . .
O6_4 O 0.5981(5) 0.7188(3) 0.9376(3) 0.078(2) Uani 1 1 d . U . . .
N1_4 N 0.6497(7) 0.5576(4) 0.8797(5) 0.092(3) Uani 1 1 d . U . . .
N2_4 N 1.0808(7) 0.7934(4) 1.1269(5) 0.086(3) Uani 1 1 d . U . . .
C1_4 C 0.6517(8) 0.6854(4) 0.9450(5) 0.074(3) Uani 1 1 d . U . . .
C2_4 C 0.6002(9) 0.6551(4) 0.9226(6) 0.083(3) Uani 1 1 d . U . . .
H2_4 H 0.527956 0.657971 0.908311 0.100 Uiso 1 1 calc R U . . .
C3_4 C 0.6463(9) 0.6208(4) 0.9196(6) 0.084(3) Uani 1 1 d . U . . .
C4_4 C 0.7520(9) 0.6158(4) 0.9453(5) 0.079(3) Uani 1 1 d . U . . .
C5_4 C 0.8028(8) 0.6468(4) 0.9735(5) 0.074(3) Uani 1 1 d . U . . .
C6_4 C 0.8056(8) 0.5818(4) 0.9373(6) 0.084(3) Uani 1 1 d . U . . .
C7_4 C 0.9084(10) 0.5773(5) 0.9589(5) 0.091(4) Uani 1 1 d . U . . .
H7_4 H 0.945754 0.554637 0.951586 0.109 Uiso 1 1 calc R U . . .
C8_4 C 0.9596(9) 0.6053(4) 0.9913(5) 0.085(3) Uani 1 1 d . U . . .
H8_4 H 1.031474 0.601436 1.005653 0.101 Uiso 1 1 calc R U . . .
C9_4 C 0.9067(9) 0.6395(5) 1.0036(5) 0.083(3) Uani 1 1 d . U . . .
C10_4 C 0.9524(9) 0.6696(5) 1.0403(5) 0.082(3) Uani 1 1 d . U . . .
C11_4 C 0.9158(9) 0.7054(5) 1.0325(5) 0.079(3) Uani 1 1 d . U . . .
C12_4 C 1.0355(9) 0.6621(5) 1.0829(5) 0.085(3) Uani 1 1 d . U . . .
C13_4 C 1.0930(9) 0.6908(5) 1.1080(5) 0.085(3) Uani 1 1 d . U . . .
H13_4 H 1.154905 0.685403 1.131925 0.102 Uiso 1 1 calc R U . . .
C14_4 C 1.0637(9) 0.7260(5) 1.0994(5) 0.077(3) Uani 1 1 d . U . . .
C15_4 C 0.9695(8) 0.7348(4) 1.0640(5) 0.074(3) Uani 1 1 d . U . . .
C16_4 C 0.9369(9) 0.7720(4) 1.0573(5) 0.078(3) Uani 1 1 d . U . . .
C17_4 C 0.8505(8) 0.7803(4) 1.0191(5) 0.076(3) Uani 1 1 d . U . . .
H17_4 H 0.830022 0.805511 1.013208 0.092 Uiso 1 1 calc R U . . .
C18_4 C 0.7944(9) 0.7529(4) 0.9897(5) 0.074(3) Uani 1 1 d . U . . .
C19_4 C 0.8173(8) 0.7151(4) 0.9969(5) 0.074(3) Uani 1 1 d . U . . .
C20_4 C 0.7552(9) 0.6838(5) 0.9719(5) 0.081(3) Uani 1 1 d . U . . .
C21_4 C 0.5922(9) 0.5896(4) 0.8916(6) 0.082(3) Uani 1 1 d . U . . .
C22_4 C 0.7585(9) 0.5513(5) 0.9008(7) 0.090(4) Uani 1 1 d . U . . .
C23_4 C 1.1196(10) 0.7581(5) 1.1278(6) 0.090(3) Uani 1 1 d . U . . .
C24_4 C 0.9855(9) 0.8031(5) 1.0913(6) 0.090(3) Uani 1 1 d . U . . .
C25_4 C 0.6528(9) 0.7502(4) 0.9124(5) 0.077(3) Uani 1 1 d . U . . .
C26_4 C 0.5691(8) 0.7786(4) 0.8893(5) 0.078(3) Uani 1 1 d . U . . .
C27_4 C 0.5947(10) 0.8142(5) 0.8844(6) 0.086(3) Uani 1 1 d . U . . .
H27_4 H 0.665139 0.821837 0.896742 0.103 Uiso 1 1 calc R U . . .
C28_4 C 0.5251(10) 0.8405(4) 0.8627(6) 0.088(4) Uani 1 1 d . U . . .
H28_4 H 0.546946 0.865755 0.859009 0.106 Uiso 1 1 calc R U . . .
C29_4 C 0.4190(9) 0.8290(5) 0.8456(6) 0.090(4) Uani 1 1 d . U . . .
H29_4 H 0.365856 0.846637 0.833338 0.108 Uiso 1 1 calc R U . . .
C30_4 C 0.3960(9) 0.7922(5) 0.8474(6) 0.094(4) Uani 1 1 d . U . . .
H30_4 H 0.327905 0.784040 0.832202 0.113 Uiso 1 1 calc R U . . .
C31_4 C 0.4659(8) 0.7663(4) 0.8700(5) 0.079(3) Uani 1 1 d . U . . .
H31_4 H 0.445858 0.740832 0.872669 0.095 Uiso 1 1 calc R U . . .
C32_4 C 0.7267(8) 0.7369(4) 0.8609(5) 0.074(3) Uani 1 1 d . U . . .
C33_4 C 0.8296(8) 0.7516(4) 0.8521(5) 0.082(4) Uani 1 1 d . U . . .
H33_4 H 0.857532 0.769620 0.879153 0.099 Uiso 1 1 calc R U . . .
C34_4 C 0.8912(8) 0.7407(4) 0.8053(5) 0.086(4) Uani 1 1 d . U . . .
H34_4 H 0.961801 0.750645 0.800591 0.103 Uiso 1 1 calc R U . . .
C35_4 C 0.8520(9) 0.7161(4) 0.7664(5) 0.084(4) Uani 1 1 d . U . . .
H35_4 H 0.895511 0.708825 0.733958 0.100 Uiso 1 1 calc R U . . .
C36_4 C 0.7492(8) 0.7006(4) 0.7717(5) 0.086(4) Uani 1 1 d . U . . .
H36_4 H 0.723392 0.682789 0.743711 0.103 Uiso 1 1 calc R U . . .
C37_4 C 0.6847(9) 0.7117(4) 0.8190(5) 0.082(3) Uani 1 1 d . U . . .
H37_4 H 0.613298 0.702261 0.822717 0.098 Uiso 1 1 calc R U . . .
C38_4 C 1.0625(9) 0.6252(5) 1.1044(5) 0.084(3) Uani 1 1 d . U . . .
C39_4 C 0.9846(10) 0.6012(5) 1.1308(5) 0.093(4) Uani 1 1 d . U . . .
H39_4 H 0.910927 0.608752 1.131846 0.111 Uiso 1 1 calc R U . . .
C40_4 C 1.0144(11) 0.5671(5) 1.1551(6) 0.105(4) Uani 1 1 d . U . . .
H40_4 H 0.962668 0.552588 1.175607 0.126 Uiso 1 1 calc R U . . .
C41_4 C 1.1221(11) 0.5539(4) 1.1495(5) 0.088(3) Uani 1 1 d . U . . .
C42_4 C 1.1972(11) 0.5757(5) 1.1223(6) 0.095(4) Uani 1 1 d . U . . .
H42_4 H 1.268957 0.566614 1.118295 0.114 Uiso 1 1 calc R U . . .
C43_4 C 1.1720(9) 0.6103(5) 1.1005(5) 0.088(3) Uani 1 1 d . U . . .
H43_4 H 1.226706 0.624857 1.082674 0.105 Uiso 1 1 calc R U . . .
C44_4 C 1.1563(12) 0.5150(5) 1.1729(7) 0.106(4) Uani 1 1 d . U . . .
C45_4 C 1.0593(14) 0.4907(5) 1.1925(8) 0.130(5) Uani 1 1 d . U . . .
H45A_4 H 1.012976 0.485169 1.157991 0.195 Uiso 1 1 calc R U . . .
H45B_4 H 1.017407 0.504296 1.222060 0.195 Uiso 1 1 calc R U . . .
H45C_4 H 1.086363 0.467451 1.209825 0.195 Uiso 1 1 calc R U . . .
C46_4 C 1.2198(17) 0.4921(6) 1.1263(9) 0.152(7) Uani 1 1 d . U . . .
H46A_4 H 1.185201 0.495030 1.087213 0.227 Uiso 1 1 calc R U . . .
H46B_4 H 1.219672 0.465745 1.137532 0.227 Uiso 1 1 calc R U . . .
H46C_4 H 1.294619 0.501108 1.124868 0.227 Uiso 1 1 calc R U . . .
C47_4 C 1.2275(14) 0.5200(5) 1.2274(7) 0.137(6) Uani 1 1 d . U . . .
H47A_4 H 1.297653 0.530119 1.215811 0.205 Uiso 1 1 calc R U . . .
H47B_4 H 1.238293 0.495817 1.246805 0.205 Uiso 1 1 calc R U . . .
H47C_4 H 1.192648 0.537170 1.254895 0.205 Uiso 1 1 calc R U . . .
C48_4 C 0.5978(9) 0.5291(5) 0.8373(6) 0.100(3) Uani 1 1 d . U . . .
H48_4 H 0.658310 0.512228 0.825613 0.120 Uiso 1 1 calc R U . . .
C49_4 C 0.5562(12) 0.5453(6) 0.7806(7) 0.120(5) Uani 1 1 d . U . . .
H49A_4 H 0.539481 0.524665 0.752938 0.144 Uiso 1 1 calc R U . . .
H49B_4 H 0.487293 0.558312 0.788727 0.144 Uiso 1 1 calc R U . . .
C50_4 C 0.6287(12) 0.5718(6) 0.7503(7) 0.126(6) Uani 1 1 d . U . . .
H50A_4 H 0.699778 0.560234 0.745168 0.189 Uiso 1 1 calc R U . . .
H50B_4 H 0.636713 0.594392 0.774316 0.189 Uiso 1 1 calc R U . . .
H50C_4 H 0.597608 0.578236 0.711427 0.189 Uiso 1 1 calc R U . . .
C51_4 C 0.5152(12) 0.5034(5) 0.8690(8) 0.118(5) Uani 1 1 d . U . . .
H51A_4 H 0.456188 0.518620 0.885612 0.142 Uiso 1 1 calc R U . . .
H51B_4 H 0.482997 0.485651 0.840158 0.142 Uiso 1 1 calc R U . . .
C52_4 C 0.5708(13) 0.4829(6) 0.9168(9) 0.142(6) Uani 1 1 d . U . . .
H52A_4 H 0.525869 0.461891 0.929076 0.212 Uiso 1 1 calc R U . . .
H52B_4 H 0.583497 0.499543 0.950607 0.212 Uiso 1 1 calc R U . . .
H52C_4 H 0.640299 0.473593 0.902539 0.212 Uiso 1 1 calc R U . . .
C53_4 C 1.1367(10) 0.8242(5) 1.1582(5) 0.090(3) Uani 1 1 d . U . . .
H53_4 H 1.078676 0.843573 1.158458 0.108 Uiso 1 1 calc R U . . .
C54_4 C 1.1548(12) 0.8176(6) 1.2252(6) 0.127(6) Uani 1 1 d . U . . .
H54A_4 H 1.216102 0.800100 1.230197 0.153 Uiso 1 1 calc R U . . .
H54B_4 H 1.177475 0.841573 1.243291 0.153 Uiso 1 1 calc R U . . .
C55_4 C 1.0655(10) 0.8034(5) 1.2587(6) 0.116(6) Uani 1 1 d . U . . .
H55A_4 H 0.998128 0.815151 1.244836 0.173 Uiso 1 1 calc R U . . .
H55B_4 H 1.077154 0.809015 1.300873 0.173 Uiso 1 1 calc R U . . .
H55C_4 H 1.060377 0.776397 1.253282 0.173 Uiso 1 1 calc R U . . .
C56_4 C 1.2186(13) 0.8425(6) 1.1234(6) 0.126(6) Uani 1 1 d . U . . .
H56A_4 H 1.184002 0.848754 1.084792 0.151 Uiso 1 1 calc R U . . .
H56B_4 H 1.274528 0.823523 1.115188 0.151 Uiso 1 1 calc R U . . .
C57_4 C 1.2773(12) 0.8767(6) 1.1439(8) 0.130(6) Uani 1 1 d . U . . .
H57A_4 H 1.338727 0.881382 1.118046 0.195 Uiso 1 1 calc R U . . .
H57B_4 H 1.303659 0.873032 1.184733 0.195 Uiso 1 1 calc R U . . .
H57C_4 H 1.227902 0.898023 1.142512 0.195 Uiso 1 1 calc R U . . .
Cl1_101 Cl 1.2622(7) 0.4643(4) 0.9073(4) 0.200(5) Uani 0.619(9) 1 d D U P C 1
Cl2_101 Cl 1.1666(6) 0.5249(3) 0.9657(5) 0.171(4) Uani 0.619(9) 1 d D U P C 1
C1_101 C 1.2641(16) 0.4910(7) 0.9718(9) 0.137(9) Uani 0.619(9) 1 d D U P C 1
H1A_101 H 1.249623 0.474999 1.006554 0.165 Uiso 0.619(9) 1 calc R U P C 1
H1B_101 H 1.336208 0.502588 0.977565 0.165 Uiso 0.619(9) 1 calc R U P C 1
Cl1_102 Cl 0.6034(11) 0.9179(5) 0.9662(7) 0.173(8) Uani 0.374(11) 1 d D U P D 1
Cl2_102 Cl 0.4615(9) 0.9438(4) 0.8717(5) 0.134(6) Uani 0.374(11) 1 d D U P D 1
C1_102 C 0.480(2) 0.9410(12) 0.9471(9) 0.094(10) Uani 0.374(11) 1 d D U P D 1
H1A_102 H 0.418475 0.927280 0.964450 0.113 Uiso 0.374(11) 1 calc R U P D 1
H1B_102 H 0.480647 0.966403 0.964158 0.113 Uiso 0.374(11) 1 calc R U P D 1
Cl1_103 Cl -0.152(2) 0.1328(11) 0.3615(16) 0.41(3) Uani 0.406(11) 1 d D U P E 1
Cl2_103 Cl -0.3078(8) 0.0962(3) 0.2798(4) 0.118(5) Uani 0.406(11) 1 d D U P E 1
C1_103 C -0.212(3) 0.1317(11) 0.2900(15) 0.171(16) Uani 0.406(11) 1 d D U P E 1
H1A_103 H -0.247863 0.155934 0.282243 0.205 Uiso 0.406(11) 1 calc R U P E 1
H1B_103 H -0.154659 0.128589 0.260339 0.205 Uiso 0.406(11) 1 calc R U P E 1
Cl1_104 Cl 0.6579(5) 0.9183(2) 0.7639(3) 0.142(3) Uani 0.739(9) 1 d D U P F 1
Cl2_104 Cl 0.8143(5) 0.8835(3) 0.8426(3) 0.156(3) Uani 0.739(9) 1 d D U P F 1
C1_104 C 0.7623(13) 0.8839(5) 0.7716(7) 0.118(6) Uani 0.739(9) 1 d D U P F 1
H1A_104 H 0.732407 0.859075 0.761798 0.142 Uiso 0.739(9) 1 calc R U P F 1
H1B_104 H 0.820878 0.889421 0.743497 0.142 Uiso 0.739(9) 1 calc R U P F 1
Cl1_105 Cl 1.232(3) 0.4915(14) 0.4959(15) 0.234(14) Uani 0.47(4) 1 d D U P G 1
Cl2_105 Cl 1.332(3) 0.5012(11) 0.3877(14) 0.268(14) Uani 0.47(4) 1 d D U P G 1
C1_105 C 1.221(3) 0.5159(11) 0.428(2) 0.200(17) Uani 0.47(4) 1 d D U P G 1
H1A_105 H 1.152081 0.509777 0.407272 0.240 Uiso 0.47(4) 1 calc R U P G 1
H1B_105 H 1.223585 0.543153 0.435097 0.240 Uiso 0.47(4) 1 calc R U P G 1
Cl1_106 Cl 1.2205(11) 0.4799(7) 0.5025(7) 0.105(7) Uani 0.39(4) 1 d D U P H 2
Cl2_106 Cl 1.267(4) 0.5205(16) 0.3943(9) 0.25(2) Uani 0.39(4) 1 d D U P H 2
C1_106 C 1.221(5) 0.5231(10) 0.4664(18) 0.20(3) Uani 0.39(4) 1 d D U P H 2
H1A_106 H 1.146285 0.533299 0.465621 0.237 Uiso 0.39(4) 1 calc R U P H 2
H1B_106 H 1.267156 0.540640 0.489231 0.237 Uiso 0.39(4) 1 calc R U P H 2
O1_201 O 0.9857(11) 0.9250(4) 1.1535(6) 0.094(5) Uiso 0.67(2) 1 d D . P I 1
H1_201 H 0.992785 0.912316 1.122568 0.141 Uiso 0.67(2) 1 calc R U P I 1
C1_201 C 1.027(3) 0.9631(6) 1.1433(15) 0.141(11) Uiso 0.67(2) 1 d D . P I 1
H1A_201 H 1.095923 0.961839 1.122724 0.212 Uiso 0.67(2) 1 calc R U P I 1
H1B_201 H 1.037270 0.975801 1.181437 0.212 Uiso 0.67(2) 1 calc R U P I 1
H1C_201 H 0.974289 0.977055 1.118932 0.212 Uiso 0.67(2) 1 calc R U P I 1
O1_204 O 1.481(4) 0.5808(13) 0.5627(19) 0.190(18) Uiso 0.41(4) 1 d D . P J 1
C1_204 C 1.542(2) 0.5618(8) 0.6087(12) 0.067(11) Uiso 0.41(4) 1 d D . P J 1
O1_205 O 0.8921(9) 0.4799(4) 0.7879(5) 0.105(5) Uiso 0.89(3) 1 d D . P K 2
C1_205 C 0.922(4) 0.4502(11) 0.8273(19) 0.257(19) Uiso 0.89(3) 1 d D . P K 2
O1_206 O -0.1414(13) 0.1179(5) 0.3671(7) 0.072(4) Uiso 0.594(11) 1 d D . P E 2
C1_206 C -0.149(4) 0.1293(16) 0.3058(12) 0.20(2) Uiso 0.594(11) 1 d D . P E 2
O1_207 O 0.745(2) 0.1275(9) 0.5321(12) 0.203(12) Uiso 0.64(3) 1 d D . P L 1
C1_207 C 0.734(3) 0.1078(10) 0.4752(13) 0.149(13) Uiso 0.64(3) 1 d D . P L 1
O1_208 O 0.697(3) 0.0945(14) 0.5341(17) 0.176(19) Uiso 0.36(3) 1 d D . P L 3
C1_208 C 0.624(3) 0.0812(10) 0.4868(14) 0.079(12) Uiso 0.36(3) 1 d D . P L 3
O1_209 O 1.508(3) 0.5560(8) 0.5585(16) 0.199(15) Uiso 0.59(4) 1 d D . P J 2
C1_209 C 1.4746(19) 0.5903(7) 0.5292(10) 0.084(8) Uiso 0.59(4) 1 d D . P J 2
O1_210 O 0.707(4) 0.8788(14) 1.009(2) 0.31(2) Uiso 0.626(11) 1 d D . P D 2
C1_210 C 0.710(5) 0.9006(17) 0.954(2) 0.26(3) Uiso 0.626(11) 1 d D . P D 2
O1_211 O 1.0006(17) 0.5271(6) 0.3480(9) 0.163(9) Uiso 0.77(3) 1 d D . P M 1
H1_211 H 0.963492 0.517426 0.320556 0.244 Uiso 0.77(3) 1 calc R U P M 1
C1_211 C 1.011(3) 0.5663(8) 0.3376(14) 0.165(14) Uiso 0.77(3) 1 d D . P M 1
H1A_211 H 1.065448 0.576696 0.364965 0.248 Uiso 0.77(3) 1 calc R U P M 1
H1B_211 H 0.941151 0.578476 0.344142 0.248 Uiso 0.77(3) 1 calc R U P M 1
H1C_211 H 1.033236 0.570527 0.296676 0.248 Uiso 0.77(3) 1 calc R U P M 1
O1_212 O 0.993(2) 0.5864(11) 0.3334(12) 0.069(12) Uiso 0.26(3) 1 d D . P N 2
C1_212 C 0.945(6) 0.568(2) 0.283(3) 0.14(3) Uiso 0.26(3) 1 d D . P N 2
O1_213 O 0.8518(14) 0.5358(6) 0.2831(8) 0.087(8) Uiso 0.45(2) 1 d D . P O 3
C1_213 C 0.923(3) 0.5518(13) 0.3292(16) 0.122(14) Uiso 0.45(2) 1 d D . P O 3
O1_214 O 0.535(3) 0.9416(11) 0.9169(18) 0.255(17) Uiso 0.626(11) 1 d D . P D 2
C1_214 C 0.503(3) 0.9127(11) 0.9591(15) 0.146(12) Uiso 0.626(11) 1 d D . P D 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
O1_1 C21_1 1.213(18) . ?
O2_1 C22_1 1.206(14) . ?
O3_1 C23_1 1.218(16) . ?
O4_1 C24_1 1.264(12) . ?
O5_1 C25_1 1.429(14) . ?
O5_1 C1_1 1.429(12) . ?
O6_1 C18_1 1.418(16) . ?
O6_1 C25_1 1.454(15) . ?
N1_1 C21_1 1.382(16) . ?
N1_1 C22_1 1.391(19) . ?
N1_1 C48_1 1.468(19) . ?
N2_1 C24_1 1.383(17) . ?
N2_1 C23_1 1.425(14) . ?
N2_1 C53_1 1.475(17) . ?
C1_1 C2_1 1.367(19) . ?
C1_1 C20_1 1.382(19) . ?
C2_1 C3_1 1.402(15) . ?
C2_1 H2_1 0.9500 . ?
C3_1 C4_1 1.40(2) . ?
C3_1 C21_1 1.50(2) . ?
C4_1 C5_1 1.397(19) . ?
C4_1 C6_1 1.438(16) . ?
C5_1 C9_1 1.42(2) . ?
C5_1 C20_1 1.458(14) . ?
C6_1 C7_1 1.31(2) . ?
C6_1 C22_1 1.53(2) . ?
C7_1 C8_1 1.42(2) . ?
C7_1 H7_1 0.9500 . ?
C8_1 C9_1 1.404(15) . ?
C8_1 C38_1 1.49(2) . ?
C9_1 C10_1 1.51(2) . ?
C10_1 C12_1 1.409(19) . ?
C10_1 C11_1 1.420(14) . ?
C11_1 C19_1 1.400(19) . ?
C11_1 C15_1 1.434(19) . ?
C12_1 C13_1 1.39(2) . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.427(15) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.44(2) . ?
C14_1 C23_1 1.45(2) . ?
C15_1 C16_1 1.460(15) . ?
C16_1 C17_1 1.357(19) . ?
C16_1 C24_1 1.45(2) . ?
C17_1 C18_1 1.369(19) . ?
C17_1 H17_1 0.9500 . ?
C18_1 C19_1 1.403(15) . ?
C19_1 C20_1 1.476(19) . ?
C25_1 C26_1 1.523(17) . ?
C25_1 C32_1 1.534(17) . ?
C26_1 C31_1 1.370(19) . ?
C26_1 C27_1 1.431(17) . ?
C27_1 C28_1 1.374(17) . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.37(2) . ?
C28_1 H28_1 0.9500 . ?
C29_1 C30_1 1.410(17) . ?
C29_1 H29_1 0.9500 . ?
C30_1 C31_1 1.409(18) . ?
C30_1 H30_1 0.9500 . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.374(18) . ?
C32_1 C37_1 1.393(17) . ?
C33_1 C34_1 1.359(16) . ?
C33_1 H33_1 0.9500 . ?
C34_1 C35_1 1.397(17) . ?
C34_1 H34_1 0.9500 . ?
C35_1 C36_1 1.39(2) . ?
C35_1 H35_1 0.9500 . ?
C36_1 C37_1 1.409(17) . ?
C36_1 H36_1 0.9500 . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.378(16) . ?
C38_1 C43_1 1.379(19) . ?
C39_1 C40_1 1.42(2) . ?
C39_1 H39_1 0.9500 . ?
C40_1 C41_1 1.39(2) . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.399(19) . ?
C41_1 C44_1 1.47(2) . ?
C42_1 C43_1 1.41(2) . ?
C42_1 H42_1 0.9500 . ?
C43_1 H43_1 0.9500 . ?
C44_1 C46_1 1.53(2) . ?
C44_1 C47_1 1.538(18) . ?
C44_1 C45_1 1.56(2) . ?
C45_1 H45A_1 0.9800 . ?
C45_1 H45B_1 0.9800 . ?
C45_1 H45C_1 0.9800 . ?
C46_1 H46A_1 0.9800 . ?
C46_1 H46B_1 0.9800 . ?
C46_1 H46C_1 0.9800 . ?
C47_1 H47A_1 0.9800 . ?
C47_1 H47B_1 0.9800 . ?
C47_1 H47C_1 0.9800 . ?
C48_1 C49_1 1.38(2) . ?
C48_1 C51A_1 1.41(3) . ?
C48_1 C51_1 1.55(2) . ?
C48_1 C49A_1 1.60(3) . ?
C48_1 H48_1 1.0000 . ?
C48_1 H48A_1 1.0000 . ?
C49_1 C50_1 1.56(3) . ?
C49_1 H49A_1 0.9900 . ?
C49_1 H49B_1 0.9900 . ?
C50_1 H50A_1 0.9800 . ?
C50_1 H50B_1 0.9800 . ?
C50_1 H50C_1 0.9800 . ?
C51_1 C52_1 1.47(3) . ?
C51_1 H51A_1 0.9900 . ?
C51_1 H51B_1 0.9900 . ?
C52_1 H52A_1 0.9800 . ?
C52_1 H52B_1 0.9800 . ?
C52_1 H52C_1 0.9800 . ?
C53_1 C54_1 1.436(18) . ?
C53_1 C56_1 1.543(18) . ?
C53_1 H53_1 1.0000 . ?
C54_1 C55_1 1.584(19) . ?
C54_1 H54A_1 0.9900 . ?
C54_1 H54B_1 0.9900 . ?
C55_1 H55A_1 0.9800 . ?
C55_1 H55B_1 0.9800 . ?
C55_1 H55C_1 0.9800 . ?
C56_1 C57_1 1.454(19) . ?
C56_1 H56A_1 0.9900 . ?
C56_1 H56B_1 0.9900 . ?
C57_1 H57A_1 0.9800 . ?
C57_1 H57B_1 0.9800 . ?
C57_1 H57C_1 0.9800 . ?
C49A_1 C50A_1 1.56(3) . ?
C49A_1 H49C_1 0.9900 . ?
C49A_1 H49D_1 0.9900 . ?
C50A_1 H50D_1 0.9800 . ?
C50A_1 H50E_1 0.9800 . ?
C50A_1 H50F_1 0.9800 . ?
C51A_1 C52A_1 1.48(3) . ?
C51A_1 H51C_1 0.9900 . ?
C51A_1 H51D_1 0.9900 . ?
C52A_1 H52D_1 0.9800 . ?
C52A_1 H52E_1 0.9800 . ?
C52A_1 H52F_1 0.9800 . ?
O1_2 C21_2 1.202(17) . ?
O2_2 C22_2 1.245(14) . ?
O3_2 C23_2 1.261(18) . ?
O4_2 C24_2 1.233(14) . ?
O5_2 C1_2 1.364(13) . ?
O5_2 C25_2 1.431(14) . ?
O6_2 C18_2 1.415(17) . ?
O6_2 C25_2 1.420(15) . ?
N1_2 C22_2 1.396(18) . ?
N1_2 C21_2 1.424(16) . ?
N1_2 C48_2 1.492(18) . ?
N2_2 C24_2 1.360(18) . ?
N2_2 C23_2 1.412(17) . ?
N2_2 C53_2 1.471(19) . ?
C1_2 C2_2 1.398(19) . ?
C1_2 C20_2 1.40(2) . ?
C2_2 C3_2 1.403(15) . ?
C2_2 H2_2 0.9500 . ?
C3_2 C4_2 1.37(2) . ?
C3_2 C21_2 1.43(2) . ?
C4_2 C5_2 1.430(19) . ?
C4_2 C6_2 1.448(15) . ?
C5_2 C9_2 1.439(19) . ?
C5_2 C20_2 1.463(15) . ?
C6_2 C7_2 1.36(2) . ?
C6_2 C22_2 1.46(2) . ?
C7_2 C8_2 1.40(2) . ?
C7_2 H7_2 0.9500 . ?
C8_2 C9_2 1.429(16) . ?
C8_2 C38_2 1.46(2) . ?
C9_2 C10_2 1.452(19) . ?
C10_2 C11_2 1.421(15) . ?
C10_2 C12_2 1.427(19) . ?
C11_2 C19_2 1.425(19) . ?
C11_2 C15_2 1.426(19) . ?
C12_2 C13_2 1.373(19) . ?
C12_2 H12_2 0.9500 . ?
C13_2 C14_2 1.358(16) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.378(19) . ?
C14_2 C23_2 1.50(2) . ?
C15_2 C16_2 1.425(16) . ?
C16_2 C17_2 1.347(19) . ?
C16_2 C24_2 1.52(2) . ?
C17_2 C18_2 1.419(19) . ?
C17_2 H17_2 0.9500 . ?
C18_2 C19_2 1.389(16) . ?
C19_2 C20_2 1.476(19) . ?
C25_2 C32_2 1.449(16) . ?
C25_2 C26_2 1.528(18) . ?
C26_2 C27_2 1.394(19) . ?
C26_2 C31_2 1.397(16) . ?
C27_2 C28_2 1.392(19) . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.384(17) . ?
C28_2 H28_2 0.9500 . ?
C29_2 C30_2 1.39(2) . ?
C29_2 H29_2 0.9500 . ?
C30_2 C31_2 1.386(18) . ?
C30_2 H30_2 0.9500 . ?
C31_2 H31_2 0.9500 . ?
C32_2 C37_2 1.389(17) . ?
C32_2 C33_2 1.418(16) . ?
C33_2 C34_2 1.378(17) . ?
C33_2 H33_2 0.9500 . ?
C34_2 C35_2 1.38(2) . ?
C34_2 H34_2 0.9500 . ?
C35_2 C36_2 1.378(17) . ?
C35_2 H35_2 0.9500 . ?
C36_2 C37_2 1.366(16) . ?
C36_2 H36_2 0.9500 . ?
C37_2 H37_2 0.9500 . ?
C38_2 C39_2 1.387(17) . ?
C38_2 C43_2 1.427(19) . ?
C39_2 C40_2 1.40(2) . ?
C39_2 H39_2 0.9500 . ?
C40_2 C41_2 1.37(2) . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.400(18) . ?
C41_2 C44_2 1.54(2) . ?
C42_2 C43_2 1.39(2) . ?
C42_2 H42_2 0.9500 . ?
C43_2 H43_2 0.9500 . ?
C44_2 C47_2 1.49(2) . ?
C44_2 C46_2 1.53(2) . ?
C44_2 C45_2 1.56(2) . ?
C45_2 H45A_2 0.9800 . ?
C45_2 H45B_2 0.9800 . ?
C45_2 H45C_2 0.9800 . ?
C46_2 H46A_2 0.9800 . ?
C46_2 H46B_2 0.9800 . ?
C46_2 H46C_2 0.9800 . ?
C47_2 H47A_2 0.9800 . ?
C47_2 H47B_2 0.9800 . ?
C47_2 H47C_2 0.9800 . ?
C48_2 C51_2 1.482(19) . ?
C48_2 C49_2 1.53(2) . ?
C48_2 H48_2 1.0000 . ?
C49_2 C50_2 1.42(2) . ?
C49_2 H49A_2 0.9900 . ?
C49_2 H49B_2 0.9900 . ?
C50_2 H50A_2 0.9800 . ?
C50_2 H50B_2 0.9800 . ?
C50_2 H50C_2 0.9800 . ?
C51_2 C52_2 1.47(2) . ?
C51_2 H51A_2 0.9900 . ?
C51_2 H51B_2 0.9900 . ?
C52_2 H52A_2 0.9800 . ?
C52_2 H52B_2 0.9800 . ?
C52_2 H52C_2 0.9800 . ?
C53_2 C56_2 1.55(3) . ?
C53_2 C54A_2 1.55(5) . ?
C53_2 C56A_2 1.62(3) . ?
C53_2 C54_2 1.64(4) . ?
C53_2 H53_2 1.0000 . ?
C53_2 H53A_2 1.0000 . ?
C54_2 C55_2 1.73(4) . ?
C54_2 H54A_2 0.9900 . ?
C54_2 H54B_2 0.9900 . ?
C55_2 H55A_2 0.9800 . ?
C55_2 H55B_2 0.9800 . ?
C55_2 H55C_2 0.9800 . ?
C56_2 C57_2 1.46(3) . ?
C56_2 H56A_2 0.9900 . ?
C56_2 H56B_2 0.9900 . ?
C57_2 H57A_2 0.9800 . ?
C57_2 H57B_2 0.9800 . ?
C57_2 H57C_2 0.9800 . ?
C54A_2 C55A_2 1.74(5) . ?
C54A_2 H54C_2 0.9900 . ?
C54A_2 H54D_2 0.9900 . ?
C55A_2 H55D_2 0.9800 . ?
C55A_2 H55E_2 0.9800 . ?
C55A_2 H55F_2 0.9800 . ?
C56A_2 C57A_2 1.46(3) . ?
C56A_2 H56C_2 0.9900 . ?
C56A_2 H56D_2 0.9900 . ?
C57A_2 H57D_2 0.9800 . ?
C57A_2 H57E_2 0.9800 . ?
C57A_2 H57F_2 0.9800 . ?
O1_3 C21_3 1.207(12) . ?
O2_3 C22_3 1.220(17) . ?
O3_3 C23_3 1.279(14) . ?
O4_3 C24_3 1.193(19) . ?
O5_3 C1_3 1.394(16) . ?
O5_3 C25_3 1.424(15) . ?
O6_3 C18_3 1.381(14) . ?
O6_3 C25_3 1.410(14) . ?
N1_3 C21_3 1.399(17) . ?
N1_3 C48_3 1.458(18) . ?
N1_3 C22_3 1.464(15) . ?
N2_3 C23_3 1.368(19) . ?
N2_3 C24_3 1.412(16) . ?
N2_3 C53_3 1.475(18) . ?
C1_3 C2_3 1.388(18) . ?
C1_3 C20_3 1.392(14) . ?
C2_3 C3_3 1.355(18) . ?
C2_3 H2_3 0.9500 . ?
C3_3 C4_3 1.441(14) . ?
C3_3 C21_3 1.465(19) . ?
C4_3 C6_3 1.376(19) . ?
C4_3 C5_3 1.408(18) . ?
C5_3 C20_3 1.424(19) . ?
C5_3 C9_3 1.467(15) . ?
C6_3 C7_3 1.408(15) . ?
C6_3 C22_3 1.45(2) . ?
C7_3 C8_3 1.35(2) . ?
C7_3 H7_3 0.9500 . ?
C8_3 C9_3 1.39(2) . ?
C8_3 H8_3 0.9500 . ?
C9_3 C10_3 1.45(2) . ?
C10_3 C11_3 1.381(19) . ?
C10_3 C12_3 1.413(15) . ?
C11_3 C15_3 1.41(2) . ?
C11_3 C19_3 1.479(15) . ?
C12_3 C13_3 1.43(2) . ?
C12_3 C38_3 1.44(2) . ?
C13_3 C14_3 1.35(2) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.427(16) . ?
C14_3 C23_3 1.48(2) . ?
C15_3 C16_3 1.38(2) . ?
C16_3 C17_3 1.384(16) . ?
C16_3 C24_3 1.47(2) . ?
C17_3 C18_3 1.415(18) . ?
C17_3 H17_3 0.9500 . ?
C18_3 C19_3 1.362(19) . ?
C19_3 C20_3 1.483(19) . ?
C25_3 C26_3 1.468(18) . ?
C25_3 C32_3 1.502(17) . ?
C26_3 C31_3 1.387(19) . ?
C26_3 C27_3 1.403(15) . ?
C27_3 C28_3 1.445(19) . ?
C27_3 H27_3 0.9500 . ?
C28_3 C29_3 1.33(2) . ?
C28_3 H28_3 0.9500 . ?
C29_3 C30_3 1.376(18) . ?
C29_3 H29_3 0.9500 . ?
C30_3 C31_3 1.412(19) . ?
C30_3 H30_3 0.9500 . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.364(18) . ?
C32_3 C37_3 1.405(15) . ?
C33_3 C34_3 1.404(17) . ?
C33_3 H33_3 0.9500 . ?
C34_3 C35_3 1.402(17) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.367(19) . ?
C35_3 H35_3 0.9500 . ?
C36_3 C37_3 1.391(17) . ?
C36_3 H36_3 0.9500 . ?
C37_3 H37_3 0.9500 . ?
C38_3 C43_3 1.425(18) . ?
C38_3 C39_3 1.51(2) . ?
C39_3 C40_3 1.34(2) . ?
C39_3 H39_3 0.9500 . ?
C40_3 C41_3 1.419(19) . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.40(2) . ?
C41_3 C44_3 1.53(2) . ?
C42_3 C43_3 1.32(2) . ?
C42_3 H42_3 0.9500 . ?
C43_3 H43_3 0.9500 . ?
C44_3 C46_3 1.58(2) . ?
C44_3 C45_3 1.58(2) . ?
C44_3 C47_3 1.592(17) . ?
C45_3 H45A_3 0.9800 . ?
C45_3 H45B_3 0.9800 . ?
C45_3 H45C_3 0.9800 . ?
C46_3 H46A_3 0.9800 . ?
C46_3 H46B_3 0.9800 . ?
C46_3 H46C_3 0.9800 . ?
C47_3 H47A_3 0.9800 . ?
C47_3 H47B_3 0.9800 . ?
C47_3 H47C_3 0.9800 . ?
C48_3 C51_3 1.499(19) . ?
C48_3 C49_3 1.56(2) . ?
C48_3 H48_3 1.0000 . ?
C49_3 C50_3 1.48(2) . ?
C49_3 H49A_3 0.9900 . ?
C49_3 H49B_3 0.9900 . ?
C50_3 H50A_3 0.9800 . ?
C50_3 H50B_3 0.9800 . ?
C50_3 H50C_3 0.9800 . ?
C51_3 C52_3 1.45(2) . ?
C51_3 H51A_3 0.9900 . ?
C51_3 H51B_3 0.9900 . ?
C52_3 H52A_3 0.9800 . ?
C52_3 H52B_3 0.9800 . ?
C52_3 H52C_3 0.9800 . ?
C53_3 C54_3 1.40(2) . ?
C53_3 C56_3 1.50(2) . ?
C53_3 H53_3 1.0000 . ?
C54_3 C55_3 1.49(3) . ?
C54_3 H54A_3 0.9900 . ?
C54_3 H54B_3 0.9900 . ?
C55_3 H55A_3 0.9800 . ?
C55_3 H55B_3 0.9800 . ?
C55_3 H55C_3 0.9800 . ?
C56_3 C57_3 1.43(2) . ?
C56_3 H56A_3 0.9900 . ?
C56_3 H56B_3 0.9900 . ?
C57_3 H57A_3 0.9800 . ?
C57_3 H57B_3 0.9800 . ?
C57_3 H57C_3 0.9800 . ?
O1_4 C21_4 1.245(13) . ?
O2_4 C22_4 1.191(16) . ?
O3_4 C23_4 1.270(13) . ?
O4_4 C24_4 1.248(17) . ?
O5_4 C18_4 1.383(13) . ?
O5_4 C25_4 1.419(14) . ?
O6_4 C1_4 1.382(16) . ?
O6_4 C25_4 1.434(16) . ?
N1_4 C21_4 1.381(17) . ?
N1_4 C22_4 1.437(14) . ?
N1_4 C48_4 1.534(18) . ?
N2_4 C23_4 1.355(18) . ?
N2_4 C24_4 1.458(15) . ?
N2_4 C53_4 1.477(17) . ?
C1_4 C2_4 1.354(18) . ?
C1_4 C20_4 1.408(15) . ?
C2_4 C3_4 1.359(19) . ?
C2_4 H2_4 0.9500 . ?
C3_4 C4_4 1.432(15) . ?
C3_4 C21_4 1.446(19) . ?
C4_4 C6_4 1.404(19) . ?
C4_4 C5_4 1.421(19) . ?
C5_4 C20_4 1.454(19) . ?
C5_4 C9_4 1.466(15) . ?
C6_4 C7_4 1.364(15) . ?
C6_4 C22_4 1.48(2) . ?
C7_4 C8_4 1.390(19) . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.422(19) . ?
C8_4 H8_4 0.9500 . ?
C9_4 C10_4 1.47(2) . ?
C10_4 C11_4 1.373(19) . ?
C10_4 C12_4 1.420(16) . ?
C11_4 C15_4 1.431(19) . ?
C11_4 C19_4 1.489(15) . ?
C12_4 C13_4 1.369(19) . ?
C12_4 C38_4 1.45(2) . ?
C13_4 C14_4 1.330(19) . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.435(15) . ?
C14_4 C23_4 1.48(2) . ?
C15_4 C16_4 1.406(19) . ?
C16_4 C17_4 1.395(15) . ?
C16_4 C24_4 1.48(2) . ?
C17_4 C18_4 1.368(18) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.395(19) . ?
C19_4 C20_4 1.469(19) . ?
C25_4 C26_4 1.538(17) . ?
C25_4 C32_4 1.563(16) . ?
C26_4 C27_4 1.322(19) . ?
C26_4 C31_4 1.412(15) . ?
C27_4 C28_4 1.364(18) . ?
C27_4 H27_4 0.9500 . ?
C28_4 C29_4 1.423(17) . ?
C28_4 H28_4 0.9500 . ?
C29_4 C30_4 1.35(2) . ?
C29_4 H29_4 0.9500 . ?
C30_4 C31_4 1.363(19) . ?
C30_4 H30_4 0.9500 . ?
C31_4 H31_4 0.9500 . ?
C32_4 C33_4 1.393(15) . ?
C32_4 C37_4 1.403(17) . ?
C33_4 C34_4 1.369(16) . ?
C33_4 H33_4 0.9500 . ?
C34_4 C35_4 1.333(18) . ?
C34_4 H34_4 0.9500 . ?
C35_4 C36_4 1.393(17) . ?
C35_4 H35_4 0.9500 . ?
C36_4 C37_4 1.401(16) . ?
C36_4 H36_4 0.9500 . ?
C37_4 H37_4 0.9500 . ?
C38_4 C39_4 1.429(19) . ?
C38_4 C43_4 1.458(16) . ?
C39_4 C40_4 1.39(2) . ?
C39_4 H39_4 0.9500 . ?
C40_4 C41_4 1.421(19) . ?
C40_4 H40_4 0.9500 . ?
C41_4 C42_4 1.368(19) . ?
C41_4 C44_4 1.55(2) . ?
C42_4 C43_4 1.37(2) . ?
C42_4 H42_4 0.9500 . ?
C43_4 H43_4 0.9500 . ?
C44_4 C47_4 1.510(18) . ?
C44_4 C45_4 1.55(2) . ?
C44_4 C46_4 1.56(2) . ?
C45_4 H45A_4 0.9800 . ?
C45_4 H45B_4 0.9800 . ?
C45_4 H45C_4 0.9800 . ?
C46_4 H46A_4 0.9800 . ?
C46_4 H46B_4 0.9800 . ?
C46_4 H46C_4 0.9800 . ?
C47_4 H47A_4 0.9800 . ?
C47_4 H47B_4 0.9800 . ?
C47_4 H47C_4 0.9800 . ?
C48_4 C49_4 1.49(2) . ?
C48_4 C51_4 1.56(2) . ?
C48_4 H48_4 1.0000 . ?
C49_4 C50_4 1.48(2) . ?
C49_4 H49A_4 0.9900 . ?
C49_4 H49B_4 0.9900 . ?
C50_4 H50A_4 0.9800 . ?
C50_4 H50B_4 0.9800 . ?
C50_4 H50C_4 0.9800 . ?
C51_4 C52_4 1.47(2) . ?
C51_4 H51A_4 0.9900 . ?
C51_4 H51B_4 0.9900 . ?
C52_4 H52A_4 0.9800 . ?
C52_4 H52B_4 0.9800 . ?
C52_4 H52C_4 0.9800 . ?
C53_4 C56_4 1.448(19) . ?
C53_4 C54_4 1.543(18) . ?
C53_4 H53_4 1.0000 . ?
C54_4 C55_4 1.441(19) . ?
C54_4 H54A_4 0.9900 . ?
C54_4 H54B_4 0.9900 . ?
C55_4 H55A_4 0.9800 . ?
C55_4 H55B_4 0.9800 . ?
C55_4 H55C_4 0.9800 . ?
C56_4 C57_4 1.50(2) . ?
C56_4 H56A_4 0.9900 . ?
C56_4 H56B_4 0.9900 . ?
C57_4 H57A_4 0.9800 . ?
C57_4 H57B_4 0.9800 . ?
C57_4 H57C_4 0.9800 . ?
Cl1_101 C1_101 1.743(16) . ?
Cl2_101 C1_101 1.718(16) . ?
C1_101 H1A_101 0.9900 . ?
C1_101 H1B_101 0.9900 . ?
Cl1_102 C1_102 1.785(17) . ?
Cl2_102 C1_102 1.716(18) . ?
C1_102 H1A_102 0.9900 . ?
C1_102 H1B_102 0.9900 . ?
Cl1_103 C1_103 1.768(18) . ?
Cl2_103 C1_103 1.749(18) . ?
C1_103 H1A_103 0.9900 . ?
C1_103 H1B_103 0.9900 . ?
Cl1_104 C1_104 1.792(15) . ?
Cl2_104 C1_104 1.716(14) . ?
C1_104 H1A_104 0.9900 . ?
C1_104 H1B_104 0.9900 . ?
Cl1_105 C1_105 1.764(19) . ?
Cl2_105 C1_105 1.744(19) . ?
C1_105 H1A_105 0.9900 . ?
C1_105 H1B_105 0.9900 . ?
Cl1_106 C1_106 1.755(18) . ?
Cl2_106 C1_106 1.735(18) . ?
C1_106 H1A_106 0.9900 . ?
C1_106 H1B_106 0.9900 . ?
O1_201 C1_201 1.479(16) . ?
O1_201 H1_201 0.8400 . ?
C1_201 H1A_201 0.9800 . ?
C1_201 H1B_201 0.9800 . ?
C1_201 H1C_201 0.9800 . ?
O1_204 C1_204 1.441(18) . ?
O1_205 C1_205 1.435(17) . ?
O1_206 C1_206 1.445(17) . ?
O1_207 C1_207 1.472(17) . ?
O1_208 C1_208 1.464(17) . ?
O1_209 C1_209 1.457(17) . ?
O1_210 C1_210 1.458(18) . ?
O1_211 C1_211 1.434(17) . ?
O1_211 H1_211 0.8400 . ?
C1_211 H1A_211 0.9800 . ?
C1_211 H1B_211 0.9800 . ?
C1_211 H1C_211 0.9800 . ?
O1_212 C1_212 1.438(18) . ?
O1_213 C1_213 1.465(17) . ?
O1_214 C1_214 1.464(17) . ?

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
C25_1 O5_1 C1_1 121.5(11) . . ?
C18_1 O6_1 C25_1 116.9(8) . . ?
C21_1 N1_1 C22_1 124.4(13) . . ?
C21_1 N1_1 C48_1 116.8(14) . . ?
C22_1 N1_1 C48_1 118.8(11) . . ?
C24_1 N2_1 C23_1 120.2(12) . . ?
C24_1 N2_1 C53_1 119.8(10) . . ?
C23_1 N2_1 C53_1 119.6(12) . . ?
C2_1 C1_1 C20_1 128.3(11) . . ?
C2_1 C1_1 O5_1 105.0(12) . . ?
C20_1 C1_1 O5_1 126.7(12) . . ?
C1_1 C2_1 C3_1 117.2(14) . . ?
C1_1 C2_1 H2_1 121.4 . . ?
C3_1 C2_1 H2_1 121.4 . . ?
C4_1 C3_1 C2_1 118.6(13) . . ?
C4_1 C3_1 C21_1 122.2(11) . . ?
C2_1 C3_1 C21_1 119.2(14) . . ?
C3_1 C4_1 C5_1 122.8(11) . . ?
C3_1 C4_1 C6_1 118.0(13) . . ?
C5_1 C4_1 C6_1 119.2(14) . . ?
C4_1 C5_1 C9_1 117.6(11) . . ?
C4_1 C5_1 C20_1 119.4(13) . . ?
C9_1 C5_1 C20_1 123.0(13) . . ?
C7_1 C6_1 C4_1 121.2(14) . . ?
C7_1 C6_1 C22_1 118.4(12) . . ?
C4_1 C6_1 C22_1 120.5(14) . . ?
C6_1 C7_1 C8_1 122.9(12) . . ?
C6_1 C7_1 H7_1 118.5 . . ?
C8_1 C7_1 H7_1 118.5 . . ?
C9_1 C8_1 C7_1 116.3(14) . . ?
C9_1 C8_1 C38_1 123.3(14) . . ?
C7_1 C8_1 C38_1 120.0(11) . . ?
C8_1 C9_1 C5_1 122.2(14) . . ?
C8_1 C9_1 C10_1 121.5(13) . . ?
C5_1 C9_1 C10_1 116.3(10) . . ?
C12_1 C10_1 C11_1 119.4(13) . . ?
C12_1 C10_1 C9_1 121.6(10) . . ?
C11_1 C10_1 C9_1 118.9(13) . . ?
C19_1 C11_1 C10_1 122.5(13) . . ?
C19_1 C11_1 C15_1 119.6(10) . . ?
C10_1 C11_1 C15_1 117.5(13) . . ?
C13_1 C12_1 C10_1 123.5(12) . . ?
C13_1 C12_1 H12_1 118.3 . . ?
C10_1 C12_1 H12_1 118.3 . . ?
C12_1 C13_1 C14_1 118.5(14) . . ?
C12_1 C13_1 H13_1 120.7 . . ?
C14_1 C13_1 H13_1 120.7 . . ?
C13_1 C14_1 C15_1 118.5(13) . . ?
C13_1 C14_1 C23_1 117.8(13) . . ?
C15_1 C14_1 C23_1 123.5(11) . . ?
C11_1 C15_1 C14_1 121.8(10) . . ?
C11_1 C15_1 C16_1 121.6(13) . . ?
C14_1 C15_1 C16_1 116.6(12) . . ?
C17_1 C16_1 C24_1 126.6(11) . . ?
C17_1 C16_1 C15_1 114.9(13) . . ?
C24_1 C16_1 C15_1 118.4(13) . . ?
C16_1 C17_1 C18_1 122.8(11) . . ?
C16_1 C17_1 H17_1 118.6 . . ?
C18_1 C17_1 H17_1 118.6 . . ?
C17_1 C18_1 C19_1 124.6(13) . . ?
C17_1 C18_1 O6_1 110.4(10) . . ?
C19_1 C18_1 O6_1 125.0(13) . . ?
C11_1 C19_1 C18_1 115.5(13) . . ?
C11_1 C19_1 C20_1 119.4(10) . . ?
C18_1 C19_1 C20_1 125.0(13) . . ?
C1_1 C20_1 C5_1 113.6(12) . . ?
C1_1 C20_1 C19_1 128.9(11) . . ?
C5_1 C20_1 C19_1 117.4(12) . . ?
O1_1 C21_1 N1_1 122.3(15) . . ?
O1_1 C21_1 C3_1 120.0(12) . . ?
N1_1 C21_1 C3_1 117.6(15) . . ?
O2_1 C22_1 N1_1 123.9(14) . . ?
O2_1 C22_1 C6_1 119.6(15) . . ?
N1_1 C22_1 C6_1 116.4(11) . . ?
O3_1 C23_1 N2_1 118.2(13) . . ?
O3_1 C23_1 C14_1 124.6(11) . . ?
N2_1 C23_1 C14_1 117.0(13) . . ?
O4_1 C24_1 N2_1 119.4(13) . . ?
O4_1 C24_1 C16_1 117.3(13) . . ?
N2_1 C24_1 C16_1 123.2(11) . . ?
O5_1 C25_1 O6_1 108.2(9) . . ?
O5_1 C25_1 C26_1 103.4(11) . . ?
O6_1 C25_1 C26_1 107.0(9) . . ?
O5_1 C25_1 C32_1 115.4(9) . . ?
O6_1 C25_1 C32_1 112.4(11) . . ?
C26_1 C25_1 C32_1 109.7(9) . . ?
C31_1 C26_1 C27_1 120.7(12) . . ?
C31_1 C26_1 C25_1 119.4(11) . . ?
C27_1 C26_1 C25_1 119.7(14) . . ?
C28_1 C27_1 C26_1 118.6(14) . . ?
C28_1 C27_1 H27_1 120.7 . . ?
C26_1 C27_1 H27_1 120.7 . . ?
C29_1 C28_1 C27_1 120.9(12) . . ?
C29_1 C28_1 H28_1 119.5 . . ?
C27_1 C28_1 H28_1 119.5 . . ?
C28_1 C29_1 C30_1 121.3(12) . . ?
C28_1 C29_1 H29_1 119.3 . . ?
C30_1 C29_1 H29_1 119.3 . . ?
C31_1 C30_1 C29_1 118.1(15) . . ?
C31_1 C30_1 H30_1 120.9 . . ?
C29_1 C30_1 H30_1 120.9 . . ?
C26_1 C31_1 C30_1 120.2(12) . . ?
C26_1 C31_1 H31_1 119.9 . . ?
C30_1 C31_1 H31_1 119.9 . . ?
C33_1 C32_1 C37_1 122.2(12) . . ?
C33_1 C32_1 C25_1 120.0(11) . . ?
C37_1 C32_1 C25_1 117.4(12) . . ?
C34_1 C33_1 C32_1 119.4(12) . . ?
C34_1 C33_1 H33_1 120.3 . . ?
C32_1 C33_1 H33_1 120.3 . . ?
C33_1 C34_1 C35_1 120.7(13) . . ?
C33_1 C34_1 H34_1 119.7 . . ?
C35_1 C34_1 H34_1 119.7 . . ?
C36_1 C35_1 C34_1 120.3(12) . . ?
C36_1 C35_1 H35_1 119.9 . . ?
C34_1 C35_1 H35_1 119.9 . . ?
C35_1 C36_1 C37_1 119.3(12) . . ?
C35_1 C36_1 H36_1 120.3 . . ?
C37_1 C36_1 H36_1 120.3 . . ?
C32_1 C37_1 C36_1 118.1(13) . . ?
C32_1 C37_1 H37_1 120.9 . . ?
C36_1 C37_1 H37_1 120.9 . . ?
C39_1 C38_1 C43_1 119.7(14) . . ?
C39_1 C38_1 C8_1 118.7(13) . . ?
C43_1 C38_1 C8_1 121.5(12) . . ?
C38_1 C39_1 C40_1 121.0(14) . . ?
C38_1 C39_1 H39_1 119.5 . . ?
C40_1 C39_1 H39_1 119.5 . . ?
C41_1 C40_1 C39_1 120.4(12) . . ?
C41_1 C40_1 H40_1 119.8 . . ?
C39_1 C40_1 H40_1 119.8 . . ?
C40_1 C41_1 C42_1 116.4(16) . . ?
C40_1 C41_1 C44_1 121.4(13) . . ?
C42_1 C41_1 C44_1 122.1(14) . . ?
C41_1 C42_1 C43_1 123.6(15) . . ?
C41_1 C42_1 H42_1 118.2 . . ?
C43_1 C42_1 H42_1 118.2 . . ?
C38_1 C43_1 C42_1 118.3(13) . . ?
C38_1 C43_1 H43_1 120.9 . . ?
C42_1 C43_1 H43_1 120.9 . . ?
C41_1 C44_1 C46_1 109.9(15) . . ?
C41_1 C44_1 C47_1 113.2(13) . . ?
C46_1 C44_1 C47_1 109.9(12) . . ?
C41_1 C44_1 C45_1 109.7(13) . . ?
C46_1 C44_1 C45_1 110.7(14) . . ?
C47_1 C44_1 C45_1 103.3(14) . . ?
C44_1 C45_1 H45A_1 109.5 . . ?
C44_1 C45_1 H45B_1 109.5 . . ?
H45A_1 C45_1 H45B_1 109.5 . . ?
C44_1 C45_1 H45C_1 109.5 . . ?
H45A_1 C45_1 H45C_1 109.5 . . ?
H45B_1 C45_1 H45C_1 109.5 . . ?
C44_1 C46_1 H46A_1 109.5 . . ?
C44_1 C46_1 H46B_1 109.5 . . ?
H46A_1 C46_1 H46B_1 109.5 . . ?
C44_1 C46_1 H46C_1 109.5 . . ?
H46A_1 C46_1 H46C_1 109.5 . . ?
H46B_1 C46_1 H46C_1 109.5 . . ?
C44_1 C47_1 H47A_1 109.5 . . ?
C44_1 C47_1 H47B_1 109.5 . . ?
H47A_1 C47_1 H47B_1 109.5 . . ?
C44_1 C47_1 H47C_1 109.5 . . ?
H47A_1 C47_1 H47C_1 109.5 . . ?
H47B_1 C47_1 H47C_1 109.5 . . ?
C49_1 C48_1 N1_1 112.3(18) . . ?
C51A_1 C48_1 N1_1 118.3(18) . . ?
C49_1 C48_1 C51_1 126(2) . . ?
N1_1 C48_1 C51_1 109.0(18) . . ?
C51A_1 C48_1 C49A_1 113.7(18) . . ?
N1_1 C48_1 C49A_1 112.7(15) . . ?
C49_1 C48_1 H48_1 101.7 . . ?
N1_1 C48_1 H48_1 101.7 . . ?
C51_1 C48_1 H48_1 101.7 . . ?
C51A_1 C48_1 H48A_1 103.2 . . ?
N1_1 C48_1 H48A_1 103.3 . . ?
C49A_1 C48_1 H48A_1 103.3 . . ?
C48_1 C49_1 C50_1 117(3) . . ?
C48_1 C49_1 H49A_1 107.9 . . ?
C50_1 C49_1 H49A_1 107.9 . . ?
C48_1 C49_1 H49B_1 107.9 . . ?
C50_1 C49_1 H49B_1 107.9 . . ?
H49A_1 C49_1 H49B_1 107.2 . . ?
C49_1 C50_1 H50A_1 109.5 . . ?
C49_1 C50_1 H50B_1 109.5 . . ?
H50A_1 C50_1 H50B_1 109.5 . . ?
C49_1 C50_1 H50C_1 109.5 . . ?
H50A_1 C50_1 H50C_1 109.5 . . ?
H50B_1 C50_1 H50C_1 109.5 . . ?
C52_1 C51_1 C48_1 118(3) . . ?
C52_1 C51_1 H51A_1 107.7 . . ?
C48_1 C51_1 H51A_1 107.7 . . ?
C52_1 C51_1 H51B_1 107.7 . . ?
C48_1 C51_1 H51B_1 107.7 . . ?
H51A_1 C51_1 H51B_1 107.1 . . ?
C51_1 C52_1 H52A_1 109.5 . . ?
C51_1 C52_1 H52B_1 109.5 . . ?
H52A_1 C52_1 H52B_1 109.5 . . ?
C51_1 C52_1 H52C_1 109.5 . . ?
H52A_1 C52_1 H52C_1 109.5 . . ?
H52B_1 C52_1 H52C_1 109.5 . . ?
C54_1 C53_1 N2_1 111.9(11) . . ?
C54_1 C53_1 C56_1 118.7(14) . . ?
N2_1 C53_1 C56_1 111.7(11) . . ?
C54_1 C53_1 H53_1 104.3 . . ?
N2_1 C53_1 H53_1 104.3 . . ?
C56_1 C53_1 H53_1 104.3 . . ?
C53_1 C54_1 C55_1 113.0(12) . . ?
C53_1 C54_1 H54A_1 109.0 . . ?
C55_1 C54_1 H54A_1 109.0 . . ?
C53_1 C54_1 H54B_1 109.0 . . ?
C55_1 C54_1 H54B_1 109.0 . . ?
H54A_1 C54_1 H54B_1 107.8 . . ?
C54_1 C55_1 H55A_1 109.5 . . ?
C54_1 C55_1 H55B_1 109.5 . . ?
H55A_1 C55_1 H55B_1 109.5 . . ?
C54_1 C55_1 H55C_1 109.5 . . ?
H55A_1 C55_1 H55C_1 109.5 . . ?
H55B_1 C55_1 H55C_1 109.5 . . ?
C57_1 C56_1 C53_1 117.3(15) . . ?
C57_1 C56_1 H56A_1 108.0 . . ?
C53_1 C56_1 H56A_1 108.0 . . ?
C57_1 C56_1 H56B_1 108.0 . . ?
C53_1 C56_1 H56B_1 108.0 . . ?
H56A_1 C56_1 H56B_1 107.2 . . ?
C56_1 C57_1 H57A_1 109.5 . . ?
C56_1 C57_1 H57B_1 109.5 . . ?
H57A_1 C57_1 H57B_1 109.5 . . ?
C56_1 C57_1 H57C_1 109.5 . . ?
H57A_1 C57_1 H57C_1 109.5 . . ?
H57B_1 C57_1 H57C_1 109.5 . . ?
C50A_1 C49A_1 C48_1 110(2) . . ?
C50A_1 C49A_1 H49C_1 109.7 . . ?
C48_1 C49A_1 H49C_1 109.7 . . ?
C50A_1 C49A_1 H49D_1 109.7 . . ?
C48_1 C49A_1 H49D_1 109.7 . . ?
H49C_1 C49A_1 H49D_1 108.2 . . ?
C49A_1 C50A_1 H50D_1 109.5 . . ?
C49A_1 C50A_1 H50E_1 109.5 . . ?
H50D_1 C50A_1 H50E_1 109.5 . . ?
C49A_1 C50A_1 H50F_1 109.5 . . ?
H50D_1 C50A_1 H50F_1 109.5 . . ?
H50E_1 C50A_1 H50F_1 109.5 . . ?
C48_1 C51A_1 C52A_1 120(3) . . ?
C48_1 C51A_1 H51C_1 107.2 . . ?
C52A_1 C51A_1 H51C_1 107.2 . . ?
C48_1 C51A_1 H51D_1 107.2 . . ?
C52A_1 C51A_1 H51D_1 107.2 . . ?
H51C_1 C51A_1 H51D_1 106.9 . . ?
C51A_1 C52A_1 H52D_1 109.5 . . ?
C51A_1 C52A_1 H52E_1 109.5 . . ?
H52D_1 C52A_1 H52E_1 109.5 . . ?
C51A_1 C52A_1 H52F_1 109.5 . . ?
H52D_1 C52A_1 H52F_1 109.5 . . ?
H52E_1 C52A_1 H52F_1 109.5 . . ?
C1_2 O5_2 C25_2 124.6(11) . . ?
C18_2 O6_2 C25_2 115.0(9) . . ?
C22_2 N1_2 C21_2 121.6(12) . . ?
C22_2 N1_2 C48_2 119.9(10) . . ?
C21_2 N1_2 C48_2 118.1(13) . . ?
C24_2 N2_2 C23_2 122.7(13) . . ?
C24_2 N2_2 C53_2 119.7(12) . . ?
C23_2 N2_2 C53_2 117.5(13) . . ?
O5_2 C1_2 C2_2 109.4(13) . . ?
O5_2 C1_2 C20_2 126.6(12) . . ?
C2_2 C1_2 C20_2 123.6(11) . . ?
C1_2 C2_2 C3_2 120.6(14) . . ?
C1_2 C2_2 H2_2 119.7 . . ?
C3_2 C2_2 H2_2 119.7 . . ?
C4_2 C3_2 C2_2 117.3(12) . . ?
C4_2 C3_2 C21_2 124.6(12) . . ?
C2_2 C3_2 C21_2 118.1(15) . . ?
C3_2 C4_2 C5_2 124.3(11) . . ?
C3_2 C4_2 C6_2 117.1(13) . . ?
C5_2 C4_2 C6_2 118.5(14) . . ?
C4_2 C5_2 C9_2 119.4(11) . . ?
C4_2 C5_2 C20_2 117.9(13) . . ?
C9_2 C5_2 C20_2 122.6(12) . . ?
C7_2 C6_2 C4_2 118.9(13) . . ?
C7_2 C6_2 C22_2 120.5(12) . . ?
C4_2 C6_2 C22_2 120.5(15) . . ?
C6_2 C7_2 C8_2 125.4(12) . . ?
C6_2 C7_2 H7_2 117.3 . . ?
C8_2 C7_2 H7_2 117.3 . . ?
C7_2 C8_2 C9_2 116.1(14) . . ?
C7_2 C8_2 C38_2 119.8(11) . . ?
C9_2 C8_2 C38_2 123.9(14) . . ?
C8_2 C9_2 C5_2 120.9(13) . . ?
C8_2 C9_2 C10_2 122.7(14) . . ?
C5_2 C9_2 C10_2 116.3(11) . . ?
C11_2 C10_2 C12_2 114.8(12) . . ?
C11_2 C10_2 C9_2 121.9(13) . . ?
C12_2 C10_2 C9_2 123.4(11) . . ?
C10_2 C11_2 C19_2 119.2(12) . . ?
C10_2 C11_2 C15_2 118.8(13) . . ?
C19_2 C11_2 C15_2 121.7(11) . . ?
C13_2 C12_2 C10_2 125.9(12) . . ?
C13_2 C12_2 H12_2 117.1 . . ?
C10_2 C12_2 H12_2 117.1 . . ?
C14_2 C13_2 C12_2 116.9(14) . . ?
C14_2 C13_2 H13_2 121.6 . . ?
C12_2 C13_2 H13_2 121.6 . . ?
C13_2 C14_2 C15_2 122.0(14) . . ?
C13_2 C14_2 C23_2 118.2(14) . . ?
C15_2 C14_2 C23_2 119.7(12) . . ?
C14_2 C15_2 C16_2 121.7(13) . . ?
C14_2 C15_2 C11_2 120.9(11) . . ?
C16_2 C15_2 C11_2 117.3(13) . . ?
C17_2 C16_2 C15_2 122.0(14) . . ?
C17_2 C16_2 C24_2 120.0(12) . . ?
C15_2 C16_2 C24_2 117.8(14) . . ?
C16_2 C17_2 C18_2 118.0(12) . . ?
C16_2 C17_2 H17_2 121.0 . . ?
C18_2 C17_2 H17_2 121.0 . . ?
C19_2 C18_2 O6_2 124.0(13) . . ?
C19_2 C18_2 C17_2 124.6(14) . . ?
O6_2 C18_2 C17_2 111.3(10) . . ?
C18_2 C19_2 C11_2 115.0(13) . . ?
C18_2 C19_2 C20_2 123.9(13) . . ?
C11_2 C19_2 C20_2 121.0(11) . . ?
C1_2 C20_2 C5_2 115.6(12) . . ?
C1_2 C20_2 C19_2 127.9(11) . . ?
C5_2 C20_2 C19_2 116.4(13) . . ?
O1_2 C21_2 N1_2 119.5(14) . . ?
O1_2 C21_2 C3_2 123.5(13) . . ?
N1_2 C21_2 C3_2 117.0(16) . . ?
O2_2 C22_2 N1_2 122.4(13) . . ?
O2_2 C22_2 C6_2 119.6(15) . . ?
N1_2 C22_2 C6_2 117.8(11) . . ?
O3_2 C23_2 N2_2 119.1(14) . . ?
O3_2 C23_2 C14_2 122.6(13) . . ?
N2_2 C23_2 C14_2 118.4(14) . . ?
O4_2 C24_2 N2_2 122.5(14) . . ?
O4_2 C24_2 C16_2 118.3(15) . . ?
N2_2 C24_2 C16_2 119.2(12) . . ?
O6_2 C25_2 O5_2 107.6(9) . . ?
O6_2 C25_2 C32_2 112.8(12) . . ?
O5_2 C25_2 C32_2 113.6(9) . . ?
O6_2 C25_2 C26_2 107.1(9) . . ?
O5_2 C25_2 C26_2 103.4(11) . . ?
C32_2 C25_2 C26_2 111.7(9) . . ?
C27_2 C26_2 C31_2 117.8(13) . . ?
C27_2 C26_2 C25_2 120.8(10) . . ?
C31_2 C26_2 C25_2 121.5(14) . . ?
C28_2 C27_2 C26_2 122.8(12) . . ?
C28_2 C27_2 H27_2 118.6 . . ?
C26_2 C27_2 H27_2 118.6 . . ?
C29_2 C28_2 C27_2 118.2(15) . . ?
C29_2 C28_2 H28_2 120.9 . . ?
C27_2 C28_2 H28_2 120.9 . . ?
C28_2 C29_2 C30_2 120.2(13) . . ?
C28_2 C29_2 H29_2 119.9 . . ?
C30_2 C29_2 H29_2 119.9 . . ?
C31_2 C30_2 C29_2 120.7(12) . . ?
C31_2 C30_2 H30_2 119.6 . . ?
C29_2 C30_2 H30_2 119.6 . . ?
C30_2 C31_2 C26_2 120.2(15) . . ?
C30_2 C31_2 H31_2 119.9 . . ?
C26_2 C31_2 H31_2 119.9 . . ?
C37_2 C32_2 C33_2 116.8(11) . . ?
C37_2 C32_2 C25_2 120.5(10) . . ?
C33_2 C32_2 C25_2 122.4(12) . . ?
C34_2 C33_2 C32_2 119.8(13) . . ?
C34_2 C33_2 H33_2 120.1 . . ?
C32_2 C33_2 H33_2 120.1 . . ?
C33_2 C34_2 C35_2 122.9(12) . . ?
C33_2 C34_2 H34_2 118.5 . . ?
C35_2 C34_2 H34_2 118.5 . . ?
C36_2 C35_2 C34_2 116.4(13) . . ?
C36_2 C35_2 H35_2 121.8 . . ?
C34_2 C35_2 H35_2 121.8 . . ?
C37_2 C36_2 C35_2 122.6(13) . . ?
C37_2 C36_2 H36_2 118.7 . . ?
C35_2 C36_2 H36_2 118.7 . . ?
C36_2 C37_2 C32_2 121.4(11) . . ?
C36_2 C37_2 H37_2 119.3 . . ?
C32_2 C37_2 H37_2 119.3 . . ?
C39_2 C38_2 C43_2 116.6(15) . . ?
C39_2 C38_2 C8_2 121.0(13) . . ?
C43_2 C38_2 C8_2 122.3(11) . . ?
C38_2 C39_2 C40_2 121.3(14) . . ?
C38_2 C39_2 H39_2 119.3 . . ?
C40_2 C39_2 H39_2 119.3 . . ?
C41_2 C40_2 C39_2 122.2(14) . . ?
C41_2 C40_2 H40_2 118.9 . . ?
C39_2 C40_2 H40_2 118.9 . . ?
C40_2 C41_2 C42_2 116.5(15) . . ?
C40_2 C41_2 C44_2 123.8(13) . . ?
C42_2 C41_2 C44_2 119.7(14) . . ?
C43_2 C42_2 C41_2 122.5(14) . . ?
C43_2 C42_2 H42_2 118.7 . . ?
C41_2 C42_2 H42_2 118.7 . . ?
C42_2 C43_2 C38_2 120.1(12) . . ?
C42_2 C43_2 H43_2 120.0 . . ?
C38_2 C43_2 H43_2 120.0 . . ?
C47_2 C44_2 C46_2 109.4(14) . . ?
C47_2 C44_2 C41_2 111.7(13) . . ?
C46_2 C44_2 C41_2 108.1(15) . . ?
C47_2 C44_2 C45_2 111.2(17) . . ?
C46_2 C44_2 C45_2 106.9(14) . . ?
C41_2 C44_2 C45_2 109.4(13) . . ?
C44_2 C45_2 H45A_2 109.5 . . ?
C44_2 C45_2 H45B_2 109.5 . . ?
H45A_2 C45_2 H45B_2 109.5 . . ?
C44_2 C45_2 H45C_2 109.5 . . ?
H45A_2 C45_2 H45C_2 109.5 . . ?
H45B_2 C45_2 H45C_2 109.5 . . ?
C44_2 C46_2 H46A_2 109.5 . . ?
C44_2 C46_2 H46B_2 109.5 . . ?
H46A_2 C46_2 H46B_2 109.5 . . ?
C44_2 C46_2 H46C_2 109.5 . . ?
H46A_2 C46_2 H46C_2 109.5 . . ?
H46B_2 C46_2 H46C_2 109.5 . . ?
C44_2 C47_2 H47A_2 109.5 . . ?
C44_2 C47_2 H47B_2 109.5 . . ?
H47A_2 C47_2 H47B_2 109.5 . . ?
C44_2 C47_2 H47C_2 109.5 . . ?
H47A_2 C47_2 H47C_2 109.5 . . ?
H47B_2 C47_2 H47C_2 109.5 . . ?
C51_2 C48_2 N1_2 115.2(14) . . ?
C51_2 C48_2 C49_2 116.9(12) . . ?
N1_2 C48_2 C49_2 110.1(12) . . ?
C51_2 C48_2 H48_2 104.3 . . ?
N1_2 C48_2 H48_2 104.3 . . ?
C49_2 C48_2 H48_2 104.3 . . ?
C50_2 C49_2 C48_2 118.9(16) . . ?
C50_2 C49_2 H49A_2 107.6 . . ?
C48_2 C49_2 H49A_2 107.6 . . ?
C50_2 C49_2 H49B_2 107.6 . . ?
C48_2 C49_2 H49B_2 107.6 . . ?
H49A_2 C49_2 H49B_2 107.0 . . ?
C49_2 C50_2 H50A_2 109.5 . . ?
C49_2 C50_2 H50B_2 109.5 . . ?
H50A_2 C50_2 H50B_2 109.5 . . ?
C49_2 C50_2 H50C_2 109.5 . . ?
H50A_2 C50_2 H50C_2 109.5 . . ?
H50B_2 C50_2 H50C_2 109.5 . . ?
C52_2 C51_2 C48_2 113.0(13) . . ?
C52_2 C51_2 H51A_2 109.0 . . ?
C48_2 C51_2 H51A_2 109.0 . . ?
C52_2 C51_2 H51B_2 109.0 . . ?
C48_2 C51_2 H51B_2 109.0 . . ?
H51A_2 C51_2 H51B_2 107.8 . . ?
C51_2 C52_2 H52A_2 109.5 . . ?
C51_2 C52_2 H52B_2 109.5 . . ?
H52A_2 C52_2 H52B_2 109.5 . . ?
C51_2 C52_2 H52C_2 109.5 . . ?
H52A_2 C52_2 H52C_2 109.5 . . ?
H52B_2 C52_2 H52C_2 109.5 . . ?
N2_2 C53_2 C56_2 112.4(18) . . ?
N2_2 C53_2 C54A_2 114(2) . . ?
N2_2 C53_2 C56A_2 111.4(16) . . ?
C54A_2 C53_2 C56A_2 115(3) . . ?
N2_2 C53_2 C54_2 104.3(16) . . ?
C56_2 C53_2 C54_2 114(2) . . ?
N2_2 C53_2 H53_2 108.6 . . ?
C56_2 C53_2 H53_2 108.6 . . ?
C54_2 C53_2 H53_2 108.6 . . ?
N2_2 C53_2 H53A_2 105.3 . . ?
C54A_2 C53_2 H53A_2 105.3 . . ?
C56A_2 C53_2 H53A_2 105.3 . . ?
C53_2 C54_2 C55_2 97(3) . . ?
C53_2 C54_2 H54A_2 112.3 . . ?
C55_2 C54_2 H54A_2 112.3 . . ?
C53_2 C54_2 H54B_2 112.3 . . ?
C55_2 C54_2 H54B_2 112.3 . . ?
H54A_2 C54_2 H54B_2 109.9 . . ?
C54_2 C55_2 H55A_2 109.5 . . ?
C54_2 C55_2 H55B_2 109.5 . . ?
H55A_2 C55_2 H55B_2 109.5 . . ?
C54_2 C55_2 H55C_2 109.5 . . ?
H55A_2 C55_2 H55C_2 109.5 . . ?
H55B_2 C55_2 H55C_2 109.5 . . ?
C57_2 C56_2 C53_2 115(3) . . ?
C57_2 C56_2 H56A_2 108.6 . . ?
C53_2 C56_2 H56A_2 108.6 . . ?
C57_2 C56_2 H56B_2 108.6 . . ?
C53_2 C56_2 H56B_2 108.6 . . ?
H56A_2 C56_2 H56B_2 107.6 . . ?
C56_2 C57_2 H57A_2 109.5 . . ?
C56_2 C57_2 H57B_2 109.5 . . ?
H57A_2 C57_2 H57B_2 109.5 . . ?
C56_2 C57_2 H57C_2 109.5 . . ?
H57A_2 C57_2 H57C_2 109.5 . . ?
H57B_2 C57_2 H57C_2 109.5 . . ?
C53_2 C54A_2 C55A_2 109(5) . . ?
C53_2 C54A_2 H54C_2 109.9 . . ?
C55A_2 C54A_2 H54C_2 109.9 . . ?
C53_2 C54A_2 H54D_2 109.9 . . ?
C55A_2 C54A_2 H54D_2 109.9 . . ?
H54C_2 C54A_2 H54D_2 108.3 . . ?
C54A_2 C55A_2 H55D_2 109.5 . . ?
C54A_2 C55A_2 H55E_2 109.5 . . ?
H55D_2 C55A_2 H55E_2 109.5 . . ?
C54A_2 C55A_2 H55F_2 109.5 . . ?
H55D_2 C55A_2 H55F_2 109.5 . . ?
H55E_2 C55A_2 H55F_2 109.5 . . ?
C57A_2 C56A_2 C53_2 118(3) . . ?
C57A_2 C56A_2 H56C_2 107.9 . . ?
C53_2 C56A_2 H56C_2 107.9 . . ?
C57A_2 C56A_2 H56D_2 107.9 . . ?
C53_2 C56A_2 H56D_2 107.9 . . ?
H56C_2 C56A_2 H56D_2 107.2 . . ?
C56A_2 C57A_2 H57D_2 109.5 . . ?
C56A_2 C57A_2 H57E_2 109.5 . . ?
H57D_2 C57A_2 H57E_2 109.5 . . ?
C56A_2 C57A_2 H57F_2 109.5 . . ?
H57D_2 C57A_2 H57F_2 109.5 . . ?
H57E_2 C57A_2 H57F_2 109.5 . . ?
C1_3 O5_3 C25_3 118.8(8) . . ?
C18_3 O6_3 C25_3 123.6(11) . . ?
C21_3 N1_3 C48_3 118.5(10) . . ?
C21_3 N1_3 C22_3 122.7(12) . . ?
C48_3 N1_3 C22_3 118.8(12) . . ?
C23_3 N2_3 C24_3 121.7(13) . . ?
C23_3 N2_3 C53_3 117.3(12) . . ?
C24_3 N2_3 C53_3 121.0(14) . . ?
C2_3 C1_3 C20_3 122.3(13) . . ?
C2_3 C1_3 O5_3 114.1(10) . . ?
C20_3 C1_3 O5_3 123.7(13) . . ?
C3_3 C2_3 C1_3 123.1(11) . . ?
C3_3 C2_3 H2_3 118.5 . . ?
C1_3 C2_3 H2_3 118.5 . . ?
C2_3 C3_3 C4_3 117.8(13) . . ?
C2_3 C3_3 C21_3 119.9(10) . . ?
C4_3 C3_3 C21_3 122.0(13) . . ?
C6_3 C4_3 C5_3 123.9(11) . . ?
C6_3 C4_3 C3_3 118.0(13) . . ?
C5_3 C4_3 C3_3 118.1(13) . . ?
C4_3 C5_3 C20_3 123.2(10) . . ?
C4_3 C5_3 C9_3 115.8(13) . . ?
C20_3 C5_3 C9_3 121.0(12) . . ?
C4_3 C6_3 C7_3 117.2(13) . . ?
C4_3 C6_3 C22_3 123.9(11) . . ?
C7_3 C6_3 C22_3 118.6(14) . . ?
C8_3 C7_3 C6_3 121.4(15) . . ?
C8_3 C7_3 H7_3 119.3 . . ?
C6_3 C7_3 H7_3 119.3 . . ?
C7_3 C8_3 C9_3 122.4(13) . . ?
C7_3 C8_3 H8_3 118.8 . . ?
C9_3 C8_3 H8_3 118.8 . . ?
C8_3 C9_3 C10_3 124.9(11) . . ?
C8_3 C9_3 C5_3 117.7(13) . . ?
C10_3 C9_3 C5_3 117.4(13) . . ?
C11_3 C10_3 C12_3 120.2(13) . . ?
C11_3 C10_3 C9_3 120.9(10) . . ?
C12_3 C10_3 C9_3 118.9(14) . . ?
C10_3 C11_3 C15_3 120.2(11) . . ?
C10_3 C11_3 C19_3 122.0(12) . . ?
C15_3 C11_3 C19_3 117.8(13) . . ?
C10_3 C12_3 C13_3 117.5(14) . . ?
C10_3 C12_3 C38_3 125.7(14) . . ?
C13_3 C12_3 C38_3 116.8(11) . . ?
C14_3 C13_3 C12_3 122.9(11) . . ?
C14_3 C13_3 H13_3 118.5 . . ?
C12_3 C13_3 H13_3 118.5 . . ?
C13_3 C14_3 C15_3 118.5(14) . . ?
C13_3 C14_3 C23_3 122.3(12) . . ?
C15_3 C14_3 C23_3 119.2(15) . . ?
C16_3 C15_3 C11_3 122.9(11) . . ?
C16_3 C15_3 C14_3 116.9(13) . . ?
C11_3 C15_3 C14_3 120.1(14) . . ?
C15_3 C16_3 C17_3 118.1(13) . . ?
C15_3 C16_3 C24_3 125.3(13) . . ?
C17_3 C16_3 C24_3 116.6(15) . . ?
C16_3 C17_3 C18_3 121.7(14) . . ?
C16_3 C17_3 H17_3 119.2 . . ?
C18_3 C17_3 H17_3 119.2 . . ?
C19_3 C18_3 O6_3 129.7(12) . . ?
C19_3 C18_3 C17_3 121.4(11) . . ?
O6_3 C18_3 C17_3 108.9(13) . . ?
C18_3 C19_3 C11_3 117.9(12) . . ?
C18_3 C19_3 C20_3 125.7(11) . . ?
C11_3 C19_3 C20_3 116.3(12) . . ?
C1_3 C20_3 C5_3 115.2(12) . . ?
C1_3 C20_3 C19_3 125.2(13) . . ?
C5_3 C20_3 C19_3 119.6(10) . . ?
O1_3 C21_3 N1_3 120.4(13) . . ?
O1_3 C21_3 C3_3 122.5(14) . . ?
N1_3 C21_3 C3_3 117.1(10) . . ?
O2_3 C22_3 C6_3 126.8(12) . . ?
O2_3 C22_3 N1_3 117.2(13) . . ?
C6_3 C22_3 N1_3 116.0(14) . . ?
O3_3 C23_3 N2_3 121.8(14) . . ?
O3_3 C23_3 C14_3 117.4(15) . . ?
N2_3 C23_3 C14_3 120.7(11) . . ?
O4_3 C24_3 N2_3 117.9(15) . . ?
O4_3 C24_3 C16_3 126.4(13) . . ?
N2_3 C24_3 C16_3 115.7(16) . . ?
O6_3 C25_3 O5_3 106.8(9) . . ?
O6_3 C25_3 C26_3 105.3(12) . . ?
O5_3 C25_3 C26_3 108.8(9) . . ?
O6_3 C25_3 C32_3 112.4(9) . . ?
O5_3 C25_3 C32_3 112.7(12) . . ?
C26_3 C25_3 C32_3 110.5(10) . . ?
C31_3 C26_3 C27_3 116.8(13) . . ?
C31_3 C26_3 C25_3 120.6(11) . . ?
C27_3 C26_3 C25_3 122.6(14) . . ?
C26_3 C27_3 C28_3 119.2(15) . . ?
C26_3 C27_3 H27_3 120.4 . . ?
C28_3 C27_3 H27_3 120.4 . . ?
C29_3 C28_3 C27_3 121.7(13) . . ?
C29_3 C28_3 H28_3 119.1 . . ?
C27_3 C28_3 H28_3 119.1 . . ?
C28_3 C29_3 C30_3 120.2(15) . . ?
C28_3 C29_3 H29_3 119.9 . . ?
C30_3 C29_3 H29_3 119.9 . . ?
C29_3 C30_3 C31_3 119.2(16) . . ?
C29_3 C30_3 H30_3 120.4 . . ?
C31_3 C30_3 H30_3 120.4 . . ?
C26_3 C31_3 C30_3 122.6(12) . . ?
C26_3 C31_3 H31_3 118.7 . . ?
C30_3 C31_3 H31_3 118.7 . . ?
C33_3 C32_3 C37_3 117.8(12) . . ?
C33_3 C32_3 C25_3 119.5(10) . . ?
C37_3 C32_3 C25_3 122.0(13) . . ?
C32_3 C33_3 C34_3 121.8(12) . . ?
C32_3 C33_3 H33_3 119.1 . . ?
C34_3 C33_3 H33_3 119.1 . . ?
C35_3 C34_3 C33_3 119.4(13) . . ?
C35_3 C34_3 H34_3 120.3 . . ?
C33_3 C34_3 H34_3 120.3 . . ?
C36_3 C35_3 C34_3 119.1(12) . . ?
C36_3 C35_3 H35_3 120.5 . . ?
C34_3 C35_3 H35_3 120.5 . . ?
C35_3 C36_3 C37_3 120.7(12) . . ?
C35_3 C36_3 H36_3 119.6 . . ?
C37_3 C36_3 H36_3 119.6 . . ?
C36_3 C37_3 C32_3 120.9(13) . . ?
C36_3 C37_3 H37_3 119.6 . . ?
C32_3 C37_3 H37_3 119.6 . . ?
C43_3 C38_3 C12_3 126.5(14) . . ?
C43_3 C38_3 C39_3 113.2(14) . . ?
C12_3 C38_3 C39_3 119.9(13) . . ?
C40_3 C39_3 C38_3 120.5(14) . . ?
C40_3 C39_3 H39_3 119.8 . . ?
C38_3 C39_3 H39_3 119.8 . . ?
C39_3 C40_3 C41_3 121.1(14) . . ?
C39_3 C40_3 H40_3 119.4 . . ?
C41_3 C40_3 H40_3 119.4 . . ?
C42_3 C41_3 C40_3 118.3(16) . . ?
C42_3 C41_3 C44_3 124.1(12) . . ?
C40_3 C41_3 C44_3 117.5(13) . . ?
C43_3 C42_3 C41_3 121.4(14) . . ?
C43_3 C42_3 H42_3 119.3 . . ?
C41_3 C42_3 H42_3 119.3 . . ?
C42_3 C43_3 C38_3 123.9(14) . . ?
C42_3 C43_3 H43_3 118.0 . . ?
C38_3 C43_3 H43_3 118.0 . . ?
C41_3 C44_3 C46_3 108.3(15) . . ?
C41_3 C44_3 C45_3 110.8(12) . . ?
C46_3 C44_3 C45_3 114.3(14) . . ?
C41_3 C44_3 C47_3 111.5(12) . . ?
C46_3 C44_3 C47_3 107.7(11) . . ?
C45_3 C44_3 C47_3 104.2(14) . . ?
C44_3 C45_3 H45A_3 109.5 . . ?
C44_3 C45_3 H45B_3 109.5 . . ?
H45A_3 C45_3 H45B_3 109.5 . . ?
C44_3 C45_3 H45C_3 109.5 . . ?
H45A_3 C45_3 H45C_3 109.5 . . ?
H45B_3 C45_3 H45C_3 109.5 . . ?
C44_3 C46_3 H46A_3 109.5 . . ?
C44_3 C46_3 H46B_3 109.5 . . ?
H46A_3 C46_3 H46B_3 109.5 . . ?
C44_3 C46_3 H46C_3 109.5 . . ?
H46A_3 C46_3 H46C_3 109.5 . . ?
H46B_3 C46_3 H46C_3 109.5 . . ?
C44_3 C47_3 H47A_3 109.5 . . ?
C44_3 C47_3 H47B_3 109.5 . . ?
H47A_3 C47_3 H47B_3 109.5 . . ?
C44_3 C47_3 H47C_3 109.5 . . ?
H47A_3 C47_3 H47C_3 109.5 . . ?
H47B_3 C47_3 H47C_3 109.5 . . ?
N1_3 C48_3 C51_3 112.2(11) . . ?
N1_3 C48_3 C49_3 114.0(10) . . ?
C51_3 C48_3 C49_3 116.0(14) . . ?
N1_3 C48_3 H48_3 104.4 . . ?
C51_3 C48_3 H48_3 104.4 . . ?
C49_3 C48_3 H48_3 104.4 . . ?
C50_3 C49_3 C48_3 115.0(12) . . ?
C50_3 C49_3 H49A_3 108.5 . . ?
C48_3 C49_3 H49A_3 108.5 . . ?
C50_3 C49_3 H49B_3 108.5 . . ?
C48_3 C49_3 H49B_3 108.5 . . ?
H49A_3 C49_3 H49B_3 107.5 . . ?
C49_3 C50_3 H50A_3 109.5 . . ?
C49_3 C50_3 H50B_3 109.5 . . ?
H50A_3 C50_3 H50B_3 109.5 . . ?
C49_3 C50_3 H50C_3 109.5 . . ?
H50A_3 C50_3 H50C_3 109.5 . . ?
H50B_3 C50_3 H50C_3 109.5 . . ?
C52_3 C51_3 C48_3 116.4(15) . . ?
C52_3 C51_3 H51A_3 108.2 . . ?
C48_3 C51_3 H51A_3 108.2 . . ?
C52_3 C51_3 H51B_3 108.2 . . ?
C48_3 C51_3 H51B_3 108.2 . . ?
H51A_3 C51_3 H51B_3 107.3 . . ?
C51_3 C52_3 H52A_3 109.5 . . ?
C51_3 C52_3 H52B_3 109.5 . . ?
H52A_3 C52_3 H52B_3 109.5 . . ?
C51_3 C52_3 H52C_3 109.5 . . ?
H52A_3 C52_3 H52C_3 109.5 . . ?
H52B_3 C52_3 H52C_3 109.5 . . ?
C54_3 C53_3 N2_3 119.7(14) . . ?
C54_3 C53_3 C56_3 125.3(15) . . ?
N2_3 C53_3 C56_3 112.1(12) . . ?
C54_3 C53_3 H53_3 95.7 . . ?
N2_3 C53_3 H53_3 95.7 . . ?
C56_3 C53_3 H53_3 95.7 . . ?
C53_3 C54_3 C55_3 119.8(18) . . ?
C53_3 C54_3 H54A_3 107.4 . . ?
C55_3 C54_3 H54A_3 107.4 . . ?
C53_3 C54_3 H54B_3 107.4 . . ?
C55_3 C54_3 H54B_3 107.4 . . ?
H54A_3 C54_3 H54B_3 106.9 . . ?
C54_3 C55_3 H55A_3 109.5 . . ?
C54_3 C55_3 H55B_3 109.5 . . ?
H55A_3 C55_3 H55B_3 109.5 . . ?
C54_3 C55_3 H55C_3 109.5 . . ?
H55A_3 C55_3 H55C_3 109.5 . . ?
H55B_3 C55_3 H55C_3 109.5 . . ?
C57_3 C56_3 C53_3 120.5(16) . . ?
C57_3 C56_3 H56A_3 107.2 . . ?
C53_3 C56_3 H56A_3 107.2 . . ?
C57_3 C56_3 H56B_3 107.2 . . ?
C53_3 C56_3 H56B_3 107.2 . . ?
H56A_3 C56_3 H56B_3 106.8 . . ?
C56_3 C57_3 H57A_3 109.5 . . ?
C56_3 C57_3 H57B_3 109.5 . . ?
H57A_3 C57_3 H57B_3 109.5 . . ?
C56_3 C57_3 H57C_3 109.5 . . ?
H57A_3 C57_3 H57C_3 109.5 . . ?
H57B_3 C57_3 H57C_3 109.5 . . ?
C18_4 O5_4 C25_4 122.2(11) . . ?
C1_4 O6_4 C25_4 120.2(8) . . ?
C21_4 N1_4 C22_4 123.3(12) . . ?
C21_4 N1_4 C48_4 117.8(10) . . ?
C22_4 N1_4 C48_4 118.7(12) . . ?
C23_4 N2_4 C24_4 121.0(12) . . ?
C23_4 N2_4 C53_4 122.0(11) . . ?
C24_4 N2_4 C53_4 116.8(13) . . ?
C2_4 C1_4 O6_4 115.6(10) . . ?
C2_4 C1_4 C20_4 123.2(14) . . ?
O6_4 C1_4 C20_4 121.2(12) . . ?
C1_4 C2_4 C3_4 123.5(12) . . ?
C1_4 C2_4 H2_4 118.3 . . ?
C3_4 C2_4 H2_4 118.3 . . ?
C2_4 C3_4 C4_4 118.2(13) . . ?
C2_4 C3_4 C21_4 122.3(11) . . ?
C4_4 C3_4 C21_4 119.5(13) . . ?
C6_4 C4_4 C5_4 122.2(11) . . ?
C6_4 C4_4 C3_4 119.0(12) . . ?
C5_4 C4_4 C3_4 118.5(13) . . ?
C4_4 C5_4 C20_4 121.9(10) . . ?
C4_4 C5_4 C9_4 116.4(13) . . ?
C20_4 C5_4 C9_4 121.6(12) . . ?
C7_4 C6_4 C4_4 119.7(13) . . ?
C7_4 C6_4 C22_4 117.7(13) . . ?
C4_4 C6_4 C22_4 122.3(11) . . ?
C6_4 C7_4 C8_4 121.1(14) . . ?
C6_4 C7_4 H7_4 119.5 . . ?
C8_4 C7_4 H7_4 119.5 . . ?
C7_4 C8_4 C9_4 121.4(11) . . ?
C7_4 C8_4 H8_4 119.3 . . ?
C9_4 C8_4 H8_4 119.3 . . ?
C8_4 C9_4 C5_4 117.8(12) . . ?
C8_4 C9_4 C10_4 124.8(11) . . ?
C5_4 C9_4 C10_4 117.2(13) . . ?
C11_4 C10_4 C12_4 119.9(13) . . ?
C11_4 C10_4 C9_4 119.5(11) . . ?
C12_4 C10_4 C9_4 120.6(14) . . ?
C10_4 C11_4 C15_4 118.5(11) . . ?
C10_4 C11_4 C19_4 123.7(12) . . ?
C15_4 C11_4 C19_4 117.6(13) . . ?
C13_4 C12_4 C10_4 120.1(15) . . ?
C13_4 C12_4 C38_4 115.8(11) . . ?
C10_4 C12_4 C38_4 124.0(13) . . ?
C14_4 C13_4 C12_4 121.2(12) . . ?
C14_4 C13_4 H13_4 119.4 . . ?
C12_4 C13_4 H13_4 119.4 . . ?
C13_4 C14_4 C15_4 120.3(13) . . ?
C13_4 C14_4 C23_4 123.6(12) . . ?
C15_4 C14_4 C23_4 116.0(13) . . ?
C16_4 C15_4 C11_4 121.3(11) . . ?
C16_4 C15_4 C14_4 119.8(12) . . ?
C11_4 C15_4 C14_4 118.7(13) . . ?
C17_4 C16_4 C15_4 119.0(13) . . ?
C17_4 C16_4 C24_4 117.5(14) . . ?
C15_4 C16_4 C24_4 123.5(11) . . ?
C18_4 C17_4 C16_4 121.6(14) . . ?
C18_4 C17_4 H17_4 119.2 . . ?
C16_4 C17_4 H17_4 119.2 . . ?
C17_4 C18_4 O5_4 108.0(13) . . ?
C17_4 C18_4 C19_4 122.9(11) . . ?
O5_4 C18_4 C19_4 129.0(12) . . ?
C18_4 C19_4 C20_4 126.7(11) . . ?
C18_4 C19_4 C11_4 117.0(12) . . ?
C20_4 C19_4 C11_4 116.3(13) . . ?
C1_4 C20_4 C5_4 114.3(12) . . ?
C1_4 C20_4 C19_4 126.8(14) . . ?
C5_4 C20_4 C19_4 118.9(11) . . ?
O1_4 C21_4 N1_4 119.9(13) . . ?
O1_4 C21_4 C3_4 120.4(13) . . ?
N1_4 C21_4 C3_4 119.7(11) . . ?
O2_4 C22_4 N1_4 120.7(13) . . ?
O2_4 C22_4 C6_4 124.2(11) . . ?
N1_4 C22_4 C6_4 115.1(13) . . ?
O3_4 C23_4 N2_4 119.7(13) . . ?
O3_4 C23_4 C14_4 116.2(14) . . ?
N2_4 C23_4 C14_4 123.9(11) . . ?
O4_4 C24_4 N2_4 119.1(13) . . ?
O4_4 C24_4 C16_4 125.6(11) . . ?
N2_4 C24_4 C16_4 115.0(14) . . ?
O5_4 C25_4 O6_4 110.2(9) . . ?
O5_4 C25_4 C26_4 104.6(11) . . ?
O6_4 C25_4 C26_4 109.6(9) . . ?
O5_4 C25_4 C32_4 112.1(9) . . ?
O6_4 C25_4 C32_4 109.9(11) . . ?
C26_4 C25_4 C32_4 110.3(9) . . ?
C27_4 C26_4 C31_4 119.5(12) . . ?
C27_4 C26_4 C25_4 120.7(11) . . ?
C31_4 C26_4 C25_4 119.7(14) . . ?
C26_4 C27_4 C28_4 123.4(13) . . ?
C26_4 C27_4 H27_4 118.3 . . ?
C28_4 C27_4 H27_4 118.3 . . ?
C27_4 C28_4 C29_4 118.0(15) . . ?
C27_4 C28_4 H28_4 121.0 . . ?
C29_4 C28_4 H28_4 121.0 . . ?
C30_4 C29_4 C28_4 117.9(13) . . ?
C30_4 C29_4 H29_4 121.0 . . ?
C28_4 C29_4 H29_4 121.0 . . ?
C29_4 C30_4 C31_4 123.1(13) . . ?
C29_4 C30_4 H30_4 118.5 . . ?
C31_4 C30_4 H30_4 118.4 . . ?
C30_4 C31_4 C26_4 117.8(15) . . ?
C30_4 C31_4 H31_4 121.1 . . ?
C26_4 C31_4 H31_4 121.1 . . ?
C33_4 C32_4 C37_4 118.6(11) . . ?
C33_4 C32_4 C25_4 122.4(11) . . ?
C37_4 C32_4 C25_4 118.8(10) . . ?
C34_4 C33_4 C32_4 121.4(13) . . ?
C34_4 C33_4 H33_4 119.3 . . ?
C32_4 C33_4 H33_4 119.3 . . ?
C35_4 C34_4 C33_4 119.9(12) . . ?
C35_4 C34_4 H34_4 120.1 . . ?
C33_4 C34_4 H34_4 120.1 . . ?
C34_4 C35_4 C36_4 122.0(12) . . ?
C34_4 C35_4 H35_4 119.0 . . ?
C36_4 C35_4 H35_4 119.0 . . ?
C35_4 C36_4 C37_4 118.9(13) . . ?
C35_4 C36_4 H36_4 120.6 . . ?
C37_4 C36_4 H36_4 120.6 . . ?
C36_4 C37_4 C32_4 119.2(12) . . ?
C36_4 C37_4 H37_4 120.4 . . ?
C32_4 C37_4 H37_4 120.4 . . ?
C39_4 C38_4 C12_4 122.5(11) . . ?
C39_4 C38_4 C43_4 115.9(14) . . ?
C12_4 C38_4 C43_4 121.6(12) . . ?
C40_4 C39_4 C38_4 121.3(13) . . ?
C40_4 C39_4 H39_4 119.4 . . ?
C38_4 C39_4 H39_4 119.4 . . ?
C39_4 C40_4 C41_4 120.1(14) . . ?
C39_4 C40_4 H40_4 119.9 . . ?
C41_4 C40_4 H40_4 119.9 . . ?
C42_4 C41_4 C40_4 119.5(14) . . ?
C42_4 C41_4 C44_4 119.1(13) . . ?
C40_4 C41_4 C44_4 121.4(14) . . ?
C41_4 C42_4 C43_4 121.9(13) . . ?
C41_4 C42_4 H42_4 119.1 . . ?
C43_4 C42_4 H42_4 119.1 . . ?
C42_4 C43_4 C38_4 121.2(13) . . ?
C42_4 C43_4 H43_4 119.4 . . ?
C38_4 C43_4 H43_4 119.4 . . ?
C47_4 C44_4 C41_4 108.9(13) . . ?
C47_4 C44_4 C45_4 106.1(15) . . ?
C41_4 C44_4 C45_4 113.3(13) . . ?
C47_4 C44_4 C46_4 108.6(14) . . ?
C41_4 C44_4 C46_4 112.5(14) . . ?
C45_4 C44_4 C46_4 107.1(15) . . ?
C44_4 C45_4 H45A_4 109.5 . . ?
C44_4 C45_4 H45B_4 109.5 . . ?
H45A_4 C45_4 H45B_4 109.5 . . ?
C44_4 C45_4 H45C_4 109.5 . . ?
H45A_4 C45_4 H45C_4 109.5 . . ?
H45B_4 C45_4 H45C_4 109.5 . . ?
C44_4 C46_4 H46A_4 109.5 . . ?
C44_4 C46_4 H46B_4 109.5 . . ?
H46A_4 C46_4 H46B_4 109.5 . . ?
C44_4 C46_4 H46C_4 109.5 . . ?
H46A_4 C46_4 H46C_4 109.5 . . ?
H46B_4 C46_4 H46C_4 109.5 . . ?
C44_4 C47_4 H47A_4 109.5 . . ?
C44_4 C47_4 H47B_4 109.5 . . ?
H47A_4 C47_4 H47B_4 109.5 . . ?
C44_4 C47_4 H47C_4 109.5 . . ?
H47A_4 C47_4 H47C_4 109.5 . . ?
H47B_4 C47_4 H47C_4 109.5 . . ?
C49_4 C48_4 N1_4 114.1(14) . . ?
C49_4 C48_4 C51_4 114.0(11) . . ?
N1_4 C48_4 C51_4 112.3(12) . . ?
C49_4 C48_4 H48_4 105.1 . . ?
N1_4 C48_4 H48_4 105.1 . . ?
C51_4 C48_4 H48_4 105.1 . . ?
C50_4 C49_4 C48_4 116.4(12) . . ?
C50_4 C49_4 H49A_4 108.2 . . ?
C48_4 C49_4 H49A_4 108.2 . . ?
C50_4 C49_4 H49B_4 108.2 . . ?
C48_4 C49_4 H49B_4 108.2 . . ?
H49A_4 C49_4 H49B_4 107.3 . . ?
C49_4 C50_4 H50A_4 109.5 . . ?
C49_4 C50_4 H50B_4 109.5 . . ?
H50A_4 C50_4 H50B_4 109.5 . . ?
C49_4 C50_4 H50C_4 109.5 . . ?
H50A_4 C50_4 H50C_4 109.5 . . ?
H50B_4 C50_4 H50C_4 109.5 . . ?
C52_4 C51_4 C48_4 109.4(12) . . ?
C52_4 C51_4 H51A_4 109.8 . . ?
C48_4 C51_4 H51A_4 109.8 . . ?
C52_4 C51_4 H51B_4 109.8 . . ?
C48_4 C51_4 H51B_4 109.8 . . ?
H51A_4 C51_4 H51B_4 108.2 . . ?
C51_4 C52_4 H52A_4 109.5 . . ?
C51_4 C52_4 H52B_4 109.5 . . ?
H52A_4 C52_4 H52B_4 109.5 . . ?
C51_4 C52_4 H52C_4 109.5 . . ?
H52A_4 C52_4 H52C_4 109.5 . . ?
H52B_4 C52_4 H52C_4 109.5 . . ?
C56_4 C53_4 N2_4 113.9(10) . . ?
C56_4 C53_4 C54_4 120.6(11) . . ?
N2_4 C53_4 C54_4 114.4(13) . . ?
C56_4 C53_4 H53_4 101.2 . . ?
N2_4 C53_4 H53_4 101.2 . . ?
C54_4 C53_4 H53_4 101.2 . . ?
C55_4 C54_4 C53_4 117.9(12) . . ?
C55_4 C54_4 H54A_4 107.8 . . ?
C53_4 C54_4 H54A_4 107.8 . . ?
C55_4 C54_4 H54B_4 107.8 . . ?
C53_4 C54_4 H54B_4 107.8 . . ?
H54A_4 C54_4 H54B_4 107.2 . . ?
C54_4 C55_4 H55A_4 109.5 . . ?
C54_4 C55_4 H55B_4 109.5 . . ?
H55A_4 C55_4 H55B_4 109.5 . . ?
C54_4 C55_4 H55C_4 109.5 . . ?
H55A_4 C55_4 H55C_4 109.5 . . ?
H55B_4 C55_4 H55C_4 109.5 . . ?
C53_4 C56_4 C57_4 123.0(13) . . ?
C53_4 C56_4 H56A_4 106.6 . . ?
C57_4 C56_4 H56A_4 106.6 . . ?
C53_4 C56_4 H56B_4 106.6 . . ?
C57_4 C56_4 H56B_4 106.6 . . ?
H56A_4 C56_4 H56B_4 106.6 . . ?
C56_4 C57_4 H57A_4 109.5 . . ?
C56_4 C57_4 H57B_4 109.5 . . ?
H57A_4 C57_4 H57B_4 109.5 . . ?
C56_4 C57_4 H57C_4 109.5 . . ?
H57A_4 C57_4 H57C_4 109.5 . . ?
H57B_4 C57_4 H57C_4 109.5 . . ?
Cl2_101 C1_101 Cl1_101 108.8(12) . . ?
Cl2_101 C1_101 H1A_101 109.9 . . ?
Cl1_101 C1_101 H1A_101 109.9 . . ?
Cl2_101 C1_101 H1B_101 109.9 . . ?
Cl1_101 C1_101 H1B_101 109.9 . . ?
H1A_101 C1_101 H1B_101 108.3 . . ?
Cl2_102 C1_102 Cl1_102 111.5(13) . . ?
Cl2_102 C1_102 H1A_102 109.3 . . ?
Cl1_102 C1_102 H1A_102 109.3 . . ?
Cl2_102 C1_102 H1B_102 109.3 . . ?
Cl1_102 C1_102 H1B_102 109.3 . . ?
H1A_102 C1_102 H1B_102 108.0 . . ?
Cl2_103 C1_103 Cl1_103 114.3(19) . . ?
Cl2_103 C1_103 H1A_103 108.7 . . ?
Cl1_103 C1_103 H1A_103 108.7 . . ?
Cl2_103 C1_103 H1B_103 108.7 . . ?
Cl1_103 C1_103 H1B_103 108.7 . . ?
H1A_103 C1_103 H1B_103 107.6 . . ?
Cl2_104 C1_104 Cl1_104 110.8(10) . . ?
Cl2_104 C1_104 H1A_104 109.5 . . ?
Cl1_104 C1_104 H1A_104 109.5 . . ?
Cl2_104 C1_104 H1B_104 109.5 . . ?
Cl1_104 C1_104 H1B_104 109.5 . . ?
H1A_104 C1_104 H1B_104 108.1 . . ?
Cl2_105 C1_105 Cl1_105 104.7(19) . . ?
Cl2_105 C1_105 H1A_105 110.8 . . ?
Cl1_105 C1_105 H1A_105 110.8 . . ?
Cl2_105 C1_105 H1B_105 110.8 . . ?
Cl1_105 C1_105 H1B_105 110.8 . . ?
H1A_105 C1_105 H1B_105 108.9 . . ?
Cl2_106 C1_106 Cl1_106 112.9(19) . . ?
Cl2_106 C1_106 H1A_106 109.0 . . ?
Cl1_106 C1_106 H1A_106 109.0 . . ?
Cl2_106 C1_106 H1B_106 109.0 . . ?
Cl1_106 C1_106 H1B_106 109.0 . . ?
H1A_106 C1_106 H1B_106 107.8 . . ?
C1_201 O1_201 H1_201 109.5 . . ?
O1_201 C1_201 H1A_201 109.5 . . ?
O1_201 C1_201 H1B_201 109.5 . . ?
H1A_201 C1_201 H1B_201 109.5 . . ?
O1_201 C1_201 H1C_201 109.5 . . ?
H1A_201 C1_201 H1C_201 109.5 . . ?
H1B_201 C1_201 H1C_201 109.5 . . ?
C1_211 O1_211 H1_211 109.5 . . ?
O1_211 C1_211 H1A_211 109.5 . . ?
O1_211 C1_211 H1B_211 109.5 . . ?
H1A_211 C1_211 H1B_211 109.5 . . ?
O1_211 C1_211 H1C_211 109.5 . . ?
H1A_211 C1_211 H1C_211 109.5 . . ?
H1B_211 C1_211 H1C_211 109.5 . . ?

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
C25_1 O5_1 C1_1 C2_1 158.8(10) . . . . ?
C25_1 O5_1 C1_1 C20_1 -23.6(15) . . . . ?
C20_1 C1_1 C2_1 C3_1 -1.1(18) . . . . ?
O5_1 C1_1 C2_1 C3_1 176.4(9) . . . . ?
C1_1 C2_1 C3_1 C4_1 2.6(15) . . . . ?
C1_1 C2_1 C3_1 C21_1 -175.7(11) . . . . ?
C2_1 C3_1 C4_1 C5_1 -1.9(17) . . . . ?
C21_1 C3_1 C4_1 C5_1 176.4(11) . . . . ?
C2_1 C3_1 C4_1 C6_1 178.7(10) . . . . ?
C21_1 C3_1 C4_1 C6_1 -3.1(17) . . . . ?
C3_1 C4_1 C5_1 C9_1 178.9(11) . . . . ?
C6_1 C4_1 C5_1 C9_1 -1.6(16) . . . . ?
C3_1 C4_1 C5_1 C20_1 -0.5(17) . . . . ?
C6_1 C4_1 C5_1 C20_1 179.0(10) . . . . ?
C3_1 C4_1 C6_1 C7_1 176.5(12) . . . . ?
C5_1 C4_1 C6_1 C7_1 -3.0(17) . . . . ?
C3_1 C4_1 C6_1 C22_1 -3.7(16) . . . . ?
C5_1 C4_1 C6_1 C22_1 176.8(11) . . . . ?
C4_1 C6_1 C7_1 C8_1 1.2(19) . . . . ?
C22_1 C6_1 C7_1 C8_1 -178.6(11) . . . . ?
C6_1 C7_1 C8_1 C9_1 5.1(18) . . . . ?
C6_1 C7_1 C8_1 C38_1 -168.3(12) . . . . ?
C7_1 C8_1 C9_1 C5_1 -9.9(18) . . . . ?
C38_1 C8_1 C9_1 C5_1 163.2(13) . . . . ?
C7_1 C8_1 C9_1 C10_1 171.1(11) . . . . ?
C38_1 C8_1 C9_1 C10_1 -15.8(19) . . . . ?
C4_1 C5_1 C9_1 C8_1 8.2(17) . . . . ?
C20_1 C5_1 C9_1 C8_1 -172.4(11) . . . . ?
C4_1 C5_1 C9_1 C10_1 -172.7(10) . . . . ?
C20_1 C5_1 C9_1 C10_1 6.7(16) . . . . ?
C8_1 C9_1 C10_1 C12_1 -20.1(18) . . . . ?
C5_1 C9_1 C10_1 C12_1 160.9(11) . . . . ?
C8_1 C9_1 C10_1 C11_1 162.6(11) . . . . ?
C5_1 C9_1 C10_1 C11_1 -16.4(16) . . . . ?
C12_1 C10_1 C11_1 C19_1 -164.0(11) . . . . ?
C9_1 C10_1 C11_1 C19_1 13.3(16) . . . . ?
C12_1 C10_1 C11_1 C15_1 9.1(15) . . . . ?
C9_1 C10_1 C11_1 C15_1 -173.6(10) . . . . ?
C11_1 C10_1 C12_1 C13_1 -6.3(18) . . . . ?
C9_1 C10_1 C12_1 C13_1 176.4(12) . . . . ?
C10_1 C12_1 C13_1 C14_1 -2.1(19) . . . . ?
C12_1 C13_1 C14_1 C15_1 7.2(17) . . . . ?
C12_1 C13_1 C14_1 C23_1 -176.9(11) . . . . ?
C19_1 C11_1 C15_1 C14_1 169.3(11) . . . . ?
C10_1 C11_1 C15_1 C14_1 -4.0(16) . . . . ?
C19_1 C11_1 C15_1 C16_1 -12.3(16) . . . . ?
C10_1 C11_1 C15_1 C16_1 174.3(10) . . . . ?
C13_1 C14_1 C15_1 C11_1 -4.2(16) . . . . ?
C23_1 C14_1 C15_1 C11_1 -179.9(11) . . . . ?
C13_1 C14_1 C15_1 C16_1 177.4(10) . . . . ?
C23_1 C14_1 C15_1 C16_1 1.7(16) . . . . ?
C11_1 C15_1 C16_1 C17_1 7.9(16) . . . . ?
C14_1 C15_1 C16_1 C17_1 -173.7(10) . . . . ?
C11_1 C15_1 C16_1 C24_1 -175.6(10) . . . . ?
C14_1 C15_1 C16_1 C24_1 2.8(16) . . . . ?
C24_1 C16_1 C17_1 C18_1 -176.9(11) . . . . ?
C15_1 C16_1 C17_1 C18_1 -0.7(17) . . . . ?
C16_1 C17_1 C18_1 C19_1 -2.2(19) . . . . ?
C16_1 C17_1 C18_1 O6_1 177.0(10) . . . . ?
C25_1 O6_1 C18_1 C17_1 -132.9(10) . . . . ?
C25_1 O6_1 C18_1 C19_1 46.3(15) . . . . ?
C10_1 C11_1 C19_1 C18_1 -178.1(10) . . . . ?
C15_1 C11_1 C19_1 C18_1 8.9(15) . . . . ?
C10_1 C11_1 C19_1 C20_1 0.2(16) . . . . ?
C15_1 C11_1 C19_1 C20_1 -172.8(10) . . . . ?
C17_1 C18_1 C19_1 C11_1 -2.0(17) . . . . ?
O6_1 C18_1 C19_1 C11_1 178.9(10) . . . . ?
C17_1 C18_1 C19_1 C20_1 179.8(11) . . . . ?
O6_1 C18_1 C19_1 C20_1 0.7(17) . . . . ?
C2_1 C1_1 C20_1 C5_1 -1.2(17) . . . . ?
O5_1 C1_1 C20_1 C5_1 -178.2(10) . . . . ?
C2_1 C1_1 C20_1 C19_1 174.6(11) . . . . ?
O5_1 C1_1 C20_1 C19_1 -2.5(19) . . . . ?
C4_1 C5_1 C20_1 C1_1 1.9(14) . . . . ?
C9_1 C5_1 C20_1 C1_1 -177.4(12) . . . . ?
C4_1 C5_1 C20_1 C19_1 -174.3(10) . . . . ?
C9_1 C5_1 C20_1 C19_1 6.3(15) . . . . ?
C11_1 C19_1 C20_1 C1_1 174.3(12) . . . . ?
C18_1 C19_1 C20_1 C1_1 -7.5(18) . . . . ?
C11_1 C19_1 C20_1 C5_1 -10.1(14) . . . . ?
C18_1 C19_1 C20_1 C5_1 168.1(10) . . . . ?
C22_1 N1_1 C21_1 O1_1 -178.4(13) . . . . ?
C48_1 N1_1 C21_1 O1_1 1.2(18) . . . . ?
C22_1 N1_1 C21_1 C3_1 3.4(17) . . . . ?
C48_1 N1_1 C21_1 C3_1 -176.9(11) . . . . ?
C4_1 C3_1 C21_1 O1_1 -174.6(12) . . . . ?
C2_1 C3_1 C21_1 O1_1 3.7(18) . . . . ?
C4_1 C3_1 C21_1 N1_1 3.6(17) . . . . ?
C2_1 C3_1 C21_1 N1_1 -178.2(10) . . . . ?
C21_1 N1_1 C22_1 O2_1 172.6(12) . . . . ?
C48_1 N1_1 C22_1 O2_1 -7.0(19) . . . . ?
C21_1 N1_1 C22_1 C6_1 -9.8(17) . . . . ?
C48_1 N1_1 C22_1 C6_1 170.5(11) . . . . ?
C7_1 C6_1 C22_1 O2_1 7.4(18) . . . . ?
C4_1 C6_1 C22_1 O2_1 -172.4(11) . . . . ?
C7_1 C6_1 C22_1 N1_1 -170.2(12) . . . . ?
C4_1 C6_1 C22_1 N1_1 9.9(16) . . . . ?
C24_1 N2_1 C23_1 O3_1 -173.5(11) . . . . ?
C53_1 N2_1 C23_1 O3_1 -1.3(16) . . . . ?
C24_1 N2_1 C23_1 C14_1 12.2(16) . . . . ?
C53_1 N2_1 C23_1 C14_1 -175.5(10) . . . . ?
C13_1 C14_1 C23_1 O3_1 1.3(18) . . . . ?
C15_1 C14_1 C23_1 O3_1 177.0(12) . . . . ?
C13_1 C14_1 C23_1 N2_1 175.1(10) . . . . ?
C15_1 C14_1 C23_1 N2_1 -9.2(16) . . . . ?
C23_1 N2_1 C24_1 O4_1 174.2(10) . . . . ?
C53_1 N2_1 C24_1 O4_1 1.9(16) . . . . ?
C23_1 N2_1 C24_1 C16_1 -8.3(17) . . . . ?
C53_1 N2_1 C24_1 C16_1 179.4(10) . . . . ?
C17_1 C16_1 C24_1 O4_1 -6.0(18) . . . . ?
C15_1 C16_1 C24_1 O4_1 178.0(10) . . . . ?
C17_1 C16_1 C24_1 N2_1 176.4(12) . . . . ?
C15_1 C16_1 C24_1 N2_1 0.4(17) . . . . ?
C1_1 O5_1 C25_1 O6_1 69.2(11) . . . . ?
C1_1 O5_1 C25_1 C26_1 -177.5(9) . . . . ?
C1_1 O5_1 C25_1 C32_1 -57.7(14) . . . . ?
C18_1 O6_1 C25_1 O5_1 -84.6(12) . . . . ?
C18_1 O6_1 C25_1 C26_1 164.5(10) . . . . ?
C18_1 O6_1 C25_1 C32_1 44.0(12) . . . . ?
O5_1 C25_1 C26_1 C31_1 40.3(14) . . . . ?
O6_1 C25_1 C26_1 C31_1 154.4(11) . . . . ?
C32_1 C25_1 C26_1 C31_1 -83.3(15) . . . . ?
O5_1 C25_1 C26_1 C27_1 -143.5(10) . . . . ?
O6_1 C25_1 C26_1 C27_1 -29.4(14) . . . . ?
C32_1 C25_1 C26_1 C27_1 92.8(13) . . . . ?
C31_1 C26_1 C27_1 C28_1 1.0(18) . . . . ?
C25_1 C26_1 C27_1 C28_1 -175.1(10) . . . . ?
C26_1 C27_1 C28_1 C29_1 -1.3(19) . . . . ?
C27_1 C28_1 C29_1 C30_1 0(2) . . . . ?
C28_1 C29_1 C30_1 C31_1 1(2) . . . . ?
C27_1 C26_1 C31_1 C30_1 0.4(19) . . . . ?
C25_1 C26_1 C31_1 C30_1 176.5(11) . . . . ?
C29_1 C30_1 C31_1 C26_1 -1.6(19) . . . . ?
O5_1 C25_1 C32_1 C33_1 165.8(11) . . . . ?
O6_1 C25_1 C32_1 C33_1 41.0(14) . . . . ?
C26_1 C25_1 C32_1 C33_1 -78.0(16) . . . . ?
O5_1 C25_1 C32_1 C37_1 -22.1(16) . . . . ?
O6_1 C25_1 C32_1 C37_1 -146.8(10) . . . . ?
C26_1 C25_1 C32_1 C37_1 94.2(13) . . . . ?
C37_1 C32_1 C33_1 C34_1 3.5(19) . . . . ?
C25_1 C32_1 C33_1 C34_1 175.3(11) . . . . ?
C32_1 C33_1 C34_1 C35_1 -1.9(19) . . . . ?
C33_1 C34_1 C35_1 C36_1 0(2) . . . . ?
C34_1 C35_1 C36_1 C37_1 0(2) . . . . ?
C33_1 C32_1 C37_1 C36_1 -3.2(19) . . . . ?
C25_1 C32_1 C37_1 C36_1 -175.2(11) . . . . ?
C35_1 C36_1 C37_1 C32_1 1.3(18) . . . . ?
C9_1 C8_1 C38_1 C39_1 132.5(14) . . . . ?
C7_1 C8_1 C38_1 C39_1 -54.7(19) . . . . ?
C9_1 C8_1 C38_1 C43_1 -51(2) . . . . ?
C7_1 C8_1 C38_1 C43_1 121.7(14) . . . . ?
C43_1 C38_1 C39_1 C40_1 8(2) . . . . ?
C8_1 C38_1 C39_1 C40_1 -175.4(12) . . . . ?
C38_1 C39_1 C40_1 C41_1 -3(2) . . . . ?
C39_1 C40_1 C41_1 C42_1 -4(2) . . . . ?
C39_1 C40_1 C41_1 C44_1 178.5(14) . . . . ?
C40_1 C41_1 C42_1 C43_1 5(2) . . . . ?
C44_1 C41_1 C42_1 C43_1 -177.1(15) . . . . ?
C39_1 C38_1 C43_1 C42_1 -7(2) . . . . ?
C8_1 C38_1 C43_1 C42_1 176.9(13) . . . . ?
C41_1 C42_1 C43_1 C38_1 0(2) . . . . ?
C40_1 C41_1 C44_1 C46_1 130.4(15) . . . . ?
C42_1 C41_1 C44_1 C46_1 -47(2) . . . . ?
C40_1 C41_1 C44_1 C47_1 7(2) . . . . ?
C42_1 C41_1 C44_1 C47_1 -170.6(14) . . . . ?
C40_1 C41_1 C44_1 C45_1 -107.7(16) . . . . ?
C42_1 C41_1 C44_1 C45_1 74.6(19) . . . . ?
C21_1 N1_1 C48_1 C49_1 79(2) . . . . ?
C22_1 N1_1 C48_1 C49_1 -101(2) . . . . ?
C21_1 N1_1 C48_1 C51A_1 -99(2) . . . . ?
C22_1 N1_1 C48_1 C51A_1 81(2) . . . . ?
C21_1 N1_1 C48_1 C51_1 -66(2) . . . . ?
C22_1 N1_1 C48_1 C51_1 114(2) . . . . ?
C21_1 N1_1 C48_1 C49A_1 125.3(15) . . . . ?
C22_1 N1_1 C48_1 C49A_1 -55.0(19) . . . . ?
N1_1 C48_1 C49_1 C50_1 63(3) . . . . ?
C51_1 C48_1 C49_1 C50_1 -159(3) . . . . ?
C49_1 C48_1 C51_1 C52_1 68(6) . . . . ?
N1_1 C48_1 C51_1 C52_1 -153(5) . . . . ?
C24_1 N2_1 C53_1 C54_1 -123.4(13) . . . . ?
C23_1 N2_1 C53_1 C54_1 64.2(15) . . . . ?
C24_1 N2_1 C53_1 C56_1 100.8(13) . . . . ?
C23_1 N2_1 C53_1 C56_1 -71.6(14) . . . . ?
N2_1 C53_1 C54_1 C55_1 156.4(13) . . . . ?
C56_1 C53_1 C54_1 C55_1 -71.2(18) . . . . ?
C54_1 C53_1 C56_1 C57_1 -178.7(14) . . . . ?
N2_1 C53_1 C56_1 C57_1 -46.2(18) . . . . ?
C51A_1 C48_1 C49A_1 C50A_1 -179(3) . . . . ?
N1_1 C48_1 C49A_1 C50A_1 -41(3) . . . . ?
N1_1 C48_1 C51A_1 C52A_1 170(3) . . . . ?
C49A_1 C48_1 C51A_1 C52A_1 -54(5) . . . . ?
C25_2 O5_2 C1_2 C2_2 -169.4(11) . . . . ?
C25_2 O5_2 C1_2 C20_2 17.1(19) . . . . ?
O5_2 C1_2 C2_2 C3_2 -179.9(11) . . . . ?
C20_2 C1_2 C2_2 C3_2 -6(2) . . . . ?
C1_2 C2_2 C3_2 C4_2 -1.0(18) . . . . ?
C1_2 C2_2 C3_2 C21_2 -179.3(13) . . . . ?
C2_2 C3_2 C4_2 C5_2 4.7(19) . . . . ?
C21_2 C3_2 C4_2 C5_2 -177.0(12) . . . . ?
C2_2 C3_2 C4_2 C6_2 -174.5(10) . . . . ?
C21_2 C3_2 C4_2 C6_2 3.8(19) . . . . ?
C3_2 C4_2 C5_2 C9_2 -179.2(12) . . . . ?
C6_2 C4_2 C5_2 C9_2 -0.1(17) . . . . ?
C3_2 C4_2 C5_2 C20_2 -1.7(18) . . . . ?
C6_2 C4_2 C5_2 C20_2 177.5(10) . . . . ?
C3_2 C4_2 C6_2 C7_2 -174.8(11) . . . . ?
C5_2 C4_2 C6_2 C7_2 6.0(16) . . . . ?
C3_2 C4_2 C6_2 C22_2 1.6(16) . . . . ?
C5_2 C4_2 C6_2 C22_2 -177.7(11) . . . . ?
C4_2 C6_2 C7_2 C8_2 -4.3(18) . . . . ?
C22_2 C6_2 C7_2 C8_2 179.4(11) . . . . ?
C6_2 C7_2 C8_2 C9_2 -3.5(17) . . . . ?
C6_2 C7_2 C8_2 C38_2 171.4(11) . . . . ?
C7_2 C8_2 C9_2 C5_2 9.6(16) . . . . ?
C38_2 C8_2 C9_2 C5_2 -165.1(12) . . . . ?
C7_2 C8_2 C9_2 C10_2 -168.5(12) . . . . ?
C38_2 C8_2 C9_2 C10_2 16.8(18) . . . . ?
C4_2 C5_2 C9_2 C8_2 -7.9(17) . . . . ?
C20_2 C5_2 C9_2 C8_2 174.7(10) . . . . ?
C4_2 C5_2 C9_2 C10_2 170.3(11) . . . . ?
C20_2 C5_2 C9_2 C10_2 -7.1(17) . . . . ?
C8_2 C9_2 C10_2 C11_2 -163.9(11) . . . . ?
C5_2 C9_2 C10_2 C11_2 17.8(17) . . . . ?
C8_2 C9_2 C10_2 C12_2 16.8(19) . . . . ?
C5_2 C9_2 C10_2 C12_2 -161.4(12) . . . . ?
C12_2 C10_2 C11_2 C19_2 164.2(11) . . . . ?
C9_2 C10_2 C11_2 C19_2 -15.1(17) . . . . ?
C12_2 C10_2 C11_2 C15_2 -9.0(16) . . . . ?
C9_2 C10_2 C11_2 C15_2 171.6(12) . . . . ?
C11_2 C10_2 C12_2 C13_2 4.6(19) . . . . ?
C9_2 C10_2 C12_2 C13_2 -176.1(13) . . . . ?
C10_2 C12_2 C13_2 C14_2 3(2) . . . . ?
C12_2 C13_2 C14_2 C15_2 -5.7(19) . . . . ?
C12_2 C13_2 C14_2 C23_2 176.9(12) . . . . ?
C13_2 C14_2 C15_2 C16_2 -179.0(12) . . . . ?
C23_2 C14_2 C15_2 C16_2 -1.7(19) . . . . ?
C13_2 C14_2 C15_2 C11_2 1(2) . . . . ?
C23_2 C14_2 C15_2 C11_2 178.4(12) . . . . ?
C10_2 C11_2 C15_2 C14_2 6.7(18) . . . . ?
C19_2 C11_2 C15_2 C14_2 -166.3(12) . . . . ?
C10_2 C11_2 C15_2 C16_2 -173.2(10) . . . . ?
C19_2 C11_2 C15_2 C16_2 13.8(17) . . . . ?
C14_2 C15_2 C16_2 C17_2 172.9(13) . . . . ?
C11_2 C15_2 C16_2 C17_2 -7.2(18) . . . . ?
C14_2 C15_2 C16_2 C24_2 -2.4(18) . . . . ?
C11_2 C15_2 C16_2 C24_2 177.5(11) . . . . ?
C15_2 C16_2 C17_2 C18_2 -2.0(18) . . . . ?
C24_2 C16_2 C17_2 C18_2 173.1(11) . . . . ?
C25_2 O6_2 C18_2 C19_2 -53.1(14) . . . . ?
C25_2 O6_2 C18_2 C17_2 128.7(10) . . . . ?
C16_2 C17_2 C18_2 C19_2 5.6(18) . . . . ?
C16_2 C17_2 C18_2 O6_2 -176.3(10) . . . . ?
O6_2 C18_2 C19_2 C11_2 -177.4(10) . . . . ?
C17_2 C18_2 C19_2 C11_2 0.6(17) . . . . ?
O6_2 C18_2 C19_2 C20_2 -2.1(18) . . . . ?
C17_2 C18_2 C19_2 C20_2 175.9(11) . . . . ?
C10_2 C11_2 C19_2 C18_2 176.6(10) . . . . ?
C15_2 C11_2 C19_2 C18_2 -10.4(16) . . . . ?
C10_2 C11_2 C19_2 C20_2 1.1(17) . . . . ?
C15_2 C11_2 C19_2 C20_2 174.2(11) . . . . ?
O5_2 C1_2 C20_2 C5_2 -178.5(10) . . . . ?
C2_2 C1_2 C20_2 C5_2 8.8(18) . . . . ?
O5_2 C1_2 C20_2 C19_2 -1(2) . . . . ?
C2_2 C1_2 C20_2 C19_2 -173.3(12) . . . . ?
C4_2 C5_2 C20_2 C1_2 -4.9(16) . . . . ?
C9_2 C5_2 C20_2 C1_2 172.5(12) . . . . ?
C4_2 C5_2 C20_2 C19_2 176.9(11) . . . . ?
C9_2 C5_2 C20_2 C19_2 -5.6(16) . . . . ?
C18_2 C19_2 C20_2 C1_2 15.9(19) . . . . ?
C11_2 C19_2 C20_2 C1_2 -169.1(12) . . . . ?
C18_2 C19_2 C20_2 C5_2 -166.2(11) . . . . ?
C11_2 C19_2 C20_2 C5_2 8.8(16) . . . . ?
C22_2 N1_2 C21_2 O1_2 172.4(13) . . . . ?
C48_2 N1_2 C21_2 O1_2 -0.2(18) . . . . ?
C22_2 N1_2 C21_2 C3_2 -9.3(17) . . . . ?
C48_2 N1_2 C21_2 C3_2 178.1(12) . . . . ?
C4_2 C3_2 C21_2 O1_2 178.0(14) . . . . ?
C2_2 C3_2 C21_2 O1_2 -4(2) . . . . ?
C4_2 C3_2 C21_2 N1_2 -0.2(19) . . . . ?
C2_2 C3_2 C21_2 N1_2 178.0(11) . . . . ?
C21_2 N1_2 C22_2 O2_2 -170.0(11) . . . . ?
C48_2 N1_2 C22_2 O2_2 2.5(18) . . . . ?
C21_2 N1_2 C22_2 C6_2 14.3(17) . . . . ?
C48_2 N1_2 C22_2 C6_2 -173.2(10) . . . . ?
C7_2 C6_2 C22_2 O2_2 -9.9(17) . . . . ?
C4_2 C6_2 C22_2 O2_2 173.8(10) . . . . ?
C7_2 C6_2 C22_2 N1_2 165.9(11) . . . . ?
C4_2 C6_2 C22_2 N1_2 -10.4(16) . . . . ?
C24_2 N2_2 C23_2 O3_2 -176.9(14) . . . . ?
C53_2 N2_2 C23_2 O3_2 1(2) . . . . ?
C24_2 N2_2 C23_2 C14_2 4(2) . . . . ?
C53_2 N2_2 C23_2 C14_2 -178.7(13) . . . . ?
C13_2 C14_2 C23_2 O3_2 -1(2) . . . . ?
C15_2 C14_2 C23_2 O3_2 -177.9(13) . . . . ?
C13_2 C14_2 C23_2 N2_2 178.7(12) . . . . ?
C15_2 C14_2 C23_2 N2_2 1(2) . . . . ?
C23_2 N2_2 C24_2 O4_2 173.7(13) . . . . ?
C53_2 N2_2 C24_2 O4_2 -4(2) . . . . ?
C23_2 N2_2 C24_2 C16_2 -8(2) . . . . ?
C53_2 N2_2 C24_2 C16_2 174.6(13) . . . . ?
C17_2 C16_2 C24_2 O4_2 10.3(19) . . . . ?
C15_2 C16_2 C24_2 O4_2 -174.4(11) . . . . ?
C17_2 C16_2 C24_2 N2_2 -168.1(12) . . . . ?
C15_2 C16_2 C24_2 N2_2 7.3(18) . . . . ?
C18_2 O6_2 C25_2 O5_2 87.5(12) . . . . ?
C18_2 O6_2 C25_2 C32_2 -38.6(12) . . . . ?
C18_2 O6_2 C25_2 C26_2 -161.9(9) . . . . ?
C1_2 O5_2 C25_2 O6_2 -63.3(14) . . . . ?
C1_2 O5_2 C25_2 C32_2 62.3(16) . . . . ?
C1_2 O5_2 C25_2 C26_2 -176.5(10) . . . . ?
O6_2 C25_2 C26_2 C27_2 -150.6(10) . . . . ?
O5_2 C25_2 C26_2 C27_2 -37.1(13) . . . . ?
C32_2 C25_2 C26_2 C27_2 85.4(14) . . . . ?
O6_2 C25_2 C26_2 C31_2 30.7(14) . . . . ?
O5_2 C25_2 C26_2 C31_2 144.2(11) . . . . ?
C32_2 C25_2 C26_2 C31_2 -93.3(13) . . . . ?
C31_2 C26_2 C27_2 C28_2 0.3(18) . . . . ?
C25_2 C26_2 C27_2 C28_2 -178.5(10) . . . . ?
C26_2 C27_2 C28_2 C29_2 0.8(18) . . . . ?
C27_2 C28_2 C29_2 C30_2 -1.3(18) . . . . ?
C28_2 C29_2 C30_2 C31_2 0.7(19) . . . . ?
C29_2 C30_2 C31_2 C26_2 0.4(18) . . . . ?
C27_2 C26_2 C31_2 C30_2 -1.0(17) . . . . ?
C25_2 C26_2 C31_2 C30_2 177.8(10) . . . . ?
O6_2 C25_2 C32_2 C37_2 -46.9(15) . . . . ?
O5_2 C25_2 C32_2 C37_2 -169.7(12) . . . . ?
C26_2 C25_2 C32_2 C37_2 73.8(17) . . . . ?
O6_2 C25_2 C32_2 C33_2 139.3(12) . . . . ?
O5_2 C25_2 C32_2 C33_2 16.5(18) . . . . ?
C26_2 C25_2 C32_2 C33_2 -100.0(14) . . . . ?
C37_2 C32_2 C33_2 C34_2 4.4(19) . . . . ?
C25_2 C32_2 C33_2 C34_2 178.5(12) . . . . ?
C32_2 C33_2 C34_2 C35_2 -2(2) . . . . ?
C33_2 C34_2 C35_2 C36_2 -1(2) . . . . ?
C34_2 C35_2 C36_2 C37_2 1(2) . . . . ?
C35_2 C36_2 C37_2 C32_2 2(2) . . . . ?
C33_2 C32_2 C37_2 C36_2 -4.4(19) . . . . ?
C25_2 C32_2 C37_2 C36_2 -178.5(12) . . . . ?
C7_2 C8_2 C38_2 C39_2 60.4(18) . . . . ?
C9_2 C8_2 C38_2 C39_2 -125.1(14) . . . . ?
C7_2 C8_2 C38_2 C43_2 -114.5(14) . . . . ?
C9_2 C8_2 C38_2 C43_2 60.0(18) . . . . ?
C43_2 C38_2 C39_2 C40_2 -9(2) . . . . ?
C8_2 C38_2 C39_2 C40_2 175.6(13) . . . . ?
C38_2 C39_2 C40_2 C41_2 11(2) . . . . ?
C39_2 C40_2 C41_2 C42_2 -7(2) . . . . ?
C39_2 C40_2 C41_2 C44_2 175.0(14) . . . . ?
C40_2 C41_2 C42_2 C43_2 3(2) . . . . ?
C44_2 C41_2 C42_2 C43_2 -178.9(13) . . . . ?
C41_2 C42_2 C43_2 C38_2 -2(2) . . . . ?
C39_2 C38_2 C43_2 C42_2 5.2(19) . . . . ?
C8_2 C38_2 C43_2 C42_2 -179.7(13) . . . . ?
C40_2 C41_2 C44_2 C47_2 130.0(15) . . . . ?
C42_2 C41_2 C44_2 C47_2 -47.5(19) . . . . ?
C40_2 C41_2 C44_2 C46_2 -109.6(16) . . . . ?
C42_2 C41_2 C44_2 C46_2 72.9(16) . . . . ?
C40_2 C41_2 C44_2 C45_2 6(2) . . . . ?
C42_2 C41_2 C44_2 C45_2 -171.0(15) . . . . ?
C22_2 N1_2 C48_2 C51_2 54.1(17) . . . . ?
C21_2 N1_2 C48_2 C51_2 -133.2(13) . . . . ?
C22_2 N1_2 C48_2 C49_2 -80.8(16) . . . . ?
C21_2 N1_2 C48_2 C49_2 92.0(15) . . . . ?
C51_2 C48_2 C49_2 C50_2 54(2) . . . . ?
N1_2 C48_2 C49_2 C50_2 -171.7(15) . . . . ?
N1_2 C48_2 C51_2 C52_2 47(2) . . . . ?
C49_2 C48_2 C51_2 C52_2 178.6(17) . . . . ?
C24_2 N2_2 C53_2 C56_2 -49(2) . . . . ?
C23_2 N2_2 C53_2 C56_2 133.0(16) . . . . ?
C24_2 N2_2 C53_2 C54A_2 118(3) . . . . ?
C23_2 N2_2 C53_2 C54A_2 -59(3) . . . . ?
C24_2 N2_2 C53_2 C56A_2 -110.3(18) . . . . ?
C23_2 N2_2 C53_2 C56A_2 72(2) . . . . ?
C24_2 N2_2 C53_2 C54_2 75(2) . . . . ?
C23_2 N2_2 C53_2 C54_2 -103(2) . . . . ?
N2_2 C53_2 C54_2 C55_2 156(4) . . . . ?
C56_2 C53_2 C54_2 C55_2 -81(5) . . . . ?
N2_2 C53_2 C56_2 C57_2 -48(3) . . . . ?
C54_2 C53_2 C56_2 C57_2 -166(3) . . . . ?
N2_2 C53_2 C54A_2 C55A_2 -136(4) . . . . ?
C56A_2 C53_2 C54A_2 C55A_2 94(5) . . . . ?
N2_2 C53_2 C56A_2 C57A_2 59(4) . . . . ?
C54A_2 C53_2 C56A_2 C57A_2 -170(4) . . . . ?
C25_3 O5_3 C1_3 C2_3 130.1(10) . . . . ?
C25_3 O5_3 C1_3 C20_3 -50.4(14) . . . . ?
C20_3 C1_3 C2_3 C3_3 3.3(16) . . . . ?
O5_3 C1_3 C2_3 C3_3 -177.2(10) . . . . ?
C1_3 C2_3 C3_3 C4_3 1.1(16) . . . . ?
C1_3 C2_3 C3_3 C21_3 175.3(10) . . . . ?
C2_3 C3_3 C4_3 C6_3 172.8(10) . . . . ?
C21_3 C3_3 C4_3 C6_3 -1.3(16) . . . . ?
C2_3 C3_3 C4_3 C5_3 -5.9(15) . . . . ?
C21_3 C3_3 C4_3 C5_3 -179.9(10) . . . . ?
C6_3 C4_3 C5_3 C20_3 -171.8(11) . . . . ?
C3_3 C4_3 C5_3 C20_3 6.8(16) . . . . ?
C6_3 C4_3 C5_3 C9_3 7.5(16) . . . . ?
C3_3 C4_3 C5_3 C9_3 -173.9(9) . . . . ?
C5_3 C4_3 C6_3 C7_3 3.4(17) . . . . ?
C3_3 C4_3 C6_3 C7_3 -175.2(10) . . . . ?
C5_3 C4_3 C6_3 C22_3 177.4(11) . . . . ?
C3_3 C4_3 C6_3 C22_3 -1.3(17) . . . . ?
C4_3 C6_3 C7_3 C8_3 -8.5(19) . . . . ?
C22_3 C6_3 C7_3 C8_3 177.1(12) . . . . ?
C6_3 C7_3 C8_3 C9_3 2(2) . . . . ?
C7_3 C8_3 C9_3 C10_3 -173.6(12) . . . . ?
C7_3 C8_3 C9_3 C5_3 9.3(19) . . . . ?
C4_3 C5_3 C9_3 C8_3 -13.6(15) . . . . ?
C20_3 C5_3 C9_3 C8_3 165.7(11) . . . . ?
C4_3 C5_3 C9_3 C10_3 169.1(10) . . . . ?
C20_3 C5_3 C9_3 C10_3 -11.6(15) . . . . ?
C8_3 C9_3 C10_3 C11_3 -159.0(12) . . . . ?
C5_3 C9_3 C10_3 C11_3 18.1(16) . . . . ?
C8_3 C9_3 C10_3 C12_3 19.0(17) . . . . ?
C5_3 C9_3 C10_3 C12_3 -163.9(10) . . . . ?
C12_3 C10_3 C11_3 C15_3 -7.8(16) . . . . ?
C9_3 C10_3 C11_3 C15_3 170.2(10) . . . . ?
C12_3 C10_3 C11_3 C19_3 173.0(10) . . . . ?
C9_3 C10_3 C11_3 C19_3 -8.9(16) . . . . ?
C11_3 C10_3 C12_3 C13_3 9.5(15) . . . . ?
C9_3 C10_3 C12_3 C13_3 -168.6(11) . . . . ?
C11_3 C10_3 C12_3 C38_3 -167.2(13) . . . . ?
C9_3 C10_3 C12_3 C38_3 14.7(18) . . . . ?
C10_3 C12_3 C13_3 C14_3 -4.5(18) . . . . ?
C38_3 C12_3 C13_3 C14_3 172.4(13) . . . . ?
C12_3 C13_3 C14_3 C15_3 -2.1(19) . . . . ?
C12_3 C13_3 C14_3 C23_3 178.5(11) . . . . ?
C10_3 C11_3 C15_3 C16_3 -178.0(11) . . . . ?
C19_3 C11_3 C15_3 C16_3 1.2(16) . . . . ?
C10_3 C11_3 C15_3 C14_3 1.0(16) . . . . ?
C19_3 C11_3 C15_3 C14_3 -179.8(10) . . . . ?
C13_3 C14_3 C15_3 C16_3 -177.0(12) . . . . ?
C23_3 C14_3 C15_3 C16_3 2.4(16) . . . . ?
C13_3 C14_3 C15_3 C11_3 3.9(16) . . . . ?
C23_3 C14_3 C15_3 C11_3 -176.6(11) . . . . ?
C11_3 C15_3 C16_3 C17_3 2.4(18) . . . . ?
C14_3 C15_3 C16_3 C17_3 -176.6(11) . . . . ?
C11_3 C15_3 C16_3 C24_3 -179.8(11) . . . . ?
C14_3 C15_3 C16_3 C24_3 1.2(18) . . . . ?
C15_3 C16_3 C17_3 C18_3 -3.9(17) . . . . ?
C24_3 C16_3 C17_3 C18_3 178.0(11) . . . . ?
C25_3 O6_3 C18_3 C19_3 19.0(17) . . . . ?
C25_3 O6_3 C18_3 C17_3 -161.4(10) . . . . ?
C16_3 C17_3 C18_3 C19_3 1.7(18) . . . . ?
C16_3 C17_3 C18_3 O6_3 -177.9(10) . . . . ?
O6_3 C18_3 C19_3 C11_3 -178.4(10) . . . . ?
C17_3 C18_3 C19_3 C11_3 2.0(16) . . . . ?
O6_3 C18_3 C19_3 C20_3 4(2) . . . . ?
C17_3 C18_3 C19_3 C20_3 -175.2(10) . . . . ?
C10_3 C11_3 C19_3 C18_3 175.7(11) . . . . ?
C15_3 C11_3 C19_3 C18_3 -3.4(14) . . . . ?
C10_3 C11_3 C19_3 C20_3 -6.8(14) . . . . ?
C15_3 C11_3 C19_3 C20_3 174.1(10) . . . . ?
C2_3 C1_3 C20_3 C5_3 -2.6(15) . . . . ?
O5_3 C1_3 C20_3 C5_3 178.0(9) . . . . ?
C2_3 C1_3 C20_3 C19_3 179.6(10) . . . . ?
O5_3 C1_3 C20_3 C19_3 0.2(17) . . . . ?
C4_3 C5_3 C20_3 C1_3 -2.5(15) . . . . ?
C9_3 C5_3 C20_3 C1_3 178.2(9) . . . . ?
C4_3 C5_3 C20_3 C19_3 175.4(10) . . . . ?
C9_3 C5_3 C20_3 C19_3 -3.9(15) . . . . ?
C18_3 C19_3 C20_3 C1_3 7.9(18) . . . . ?
C11_3 C19_3 C20_3 C1_3 -169.4(10) . . . . ?
C18_3 C19_3 C20_3 C5_3 -169.8(11) . . . . ?
C11_3 C19_3 C20_3 C5_3 12.9(14) . . . . ?
C48_3 N1_3 C21_3 O1_3 2.9(15) . . . . ?
C22_3 N1_3 C21_3 O1_3 -176.1(10) . . . . ?
C48_3 N1_3 C21_3 C3_3 -176.4(9) . . . . ?
C22_3 N1_3 C21_3 C3_3 4.6(15) . . . . ?
C2_3 C3_3 C21_3 O1_3 6.4(17) . . . . ?
C4_3 C3_3 C21_3 O1_3 -179.7(10) . . . . ?
C2_3 C3_3 C21_3 N1_3 -174.3(10) . . . . ?
C4_3 C3_3 C21_3 N1_3 -0.4(15) . . . . ?
C4_3 C6_3 C22_3 O2_3 -176.6(13) . . . . ?
C7_3 C6_3 C22_3 O2_3 -3(2) . . . . ?
C4_3 C6_3 C22_3 N1_3 5.1(17) . . . . ?
C7_3 C6_3 C22_3 N1_3 179.0(10) . . . . ?
C21_3 N1_3 C22_3 O2_3 174.7(11) . . . . ?
C48_3 N1_3 C22_3 O2_3 -4.3(17) . . . . ?
C21_3 N1_3 C22_3 C6_3 -6.8(16) . . . . ?
C48_3 N1_3 C22_3 C6_3 174.2(10) . . . . ?
C24_3 N2_3 C23_3 O3_3 -174.0(11) . . . . ?
C53_3 N2_3 C23_3 O3_3 2.7(17) . . . . ?
C24_3 N2_3 C23_3 C14_3 8.0(18) . . . . ?
C53_3 N2_3 C23_3 C14_3 -175.3(10) . . . . ?
C13_3 C14_3 C23_3 O3_3 -5.7(18) . . . . ?
C15_3 C14_3 C23_3 O3_3 174.8(10) . . . . ?
C13_3 C14_3 C23_3 N2_3 172.4(12) . . . . ?
C15_3 C14_3 C23_3 N2_3 -7.1(17) . . . . ?
C23_3 N2_3 C24_3 O4_3 177.3(14) . . . . ?
C53_3 N2_3 C24_3 O4_3 0.7(19) . . . . ?
C23_3 N2_3 C24_3 C16_3 -4.2(17) . . . . ?
C53_3 N2_3 C24_3 C16_3 179.2(11) . . . . ?
C15_3 C16_3 C24_3 O4_3 177.8(15) . . . . ?
C17_3 C16_3 C24_3 O4_3 -4(2) . . . . ?
C15_3 C16_3 C24_3 N2_3 -0.6(19) . . . . ?
C17_3 C16_3 C24_3 N2_3 177.3(11) . . . . ?
C18_3 O6_3 C25_3 O5_3 -63.8(12) . . . . ?
C18_3 O6_3 C25_3 C26_3 -179.3(10) . . . . ?
C18_3 O6_3 C25_3 C32_3 60.3(15) . . . . ?
C1_3 O5_3 C25_3 O6_3 84.8(12) . . . . ?
C1_3 O5_3 C25_3 C26_3 -162.1(10) . . . . ?
C1_3 O5_3 C25_3 C32_3 -39.2(12) . . . . ?
O6_3 C25_3 C26_3 C31_3 -37.6(15) . . . . ?
O5_3 C25_3 C26_3 C31_3 -151.7(12) . . . . ?
C32_3 C25_3 C26_3 C31_3 84.1(16) . . . . ?
O6_3 C25_3 C26_3 C27_3 141.1(12) . . . . ?
O5_3 C25_3 C26_3 C27_3 26.9(16) . . . . ?
C32_3 C25_3 C26_3 C27_3 -97.3(14) . . . . ?
C31_3 C26_3 C27_3 C28_3 -4.9(18) . . . . ?
C25_3 C26_3 C27_3 C28_3 176.4(11) . . . . ?
C26_3 C27_3 C28_3 C29_3 4(2) . . . . ?
C27_3 C28_3 C29_3 C30_3 -3(2) . . . . ?
C28_3 C29_3 C30_3 C31_3 3(2) . . . . ?
C27_3 C26_3 C31_3 C30_3 4.5(19) . . . . ?
C25_3 C26_3 C31_3 C30_3 -176.8(11) . . . . ?
C29_3 C30_3 C31_3 C26_3 -3(2) . . . . ?
O6_3 C25_3 C32_3 C33_3 -166.1(12) . . . . ?
O5_3 C25_3 C32_3 C33_3 -45.4(15) . . . . ?
C26_3 C25_3 C32_3 C33_3 76.5(16) . . . . ?
O6_3 C25_3 C32_3 C37_3 23.6(17) . . . . ?
O5_3 C25_3 C32_3 C37_3 144.3(11) . . . . ?
C26_3 C25_3 C32_3 C37_3 -93.7(14) . . . . ?
C37_3 C32_3 C33_3 C34_3 -4(2) . . . . ?
C25_3 C32_3 C33_3 C34_3 -174.2(11) . . . . ?
C32_3 C33_3 C34_3 C35_3 3.9(19) . . . . ?
C33_3 C34_3 C35_3 C36_3 -4.5(18) . . . . ?
C34_3 C35_3 C36_3 C37_3 5(2) . . . . ?
C35_3 C36_3 C37_3 C32_3 -4.8(19) . . . . ?
C33_3 C32_3 C37_3 C36_3 3.9(19) . . . . ?
C25_3 C32_3 C37_3 C36_3 174.3(11) . . . . ?
C10_3 C12_3 C38_3 C43_3 -133.5(14) . . . . ?
C13_3 C12_3 C38_3 C43_3 50(2) . . . . ?
C10_3 C12_3 C38_3 C39_3 55(2) . . . . ?
C13_3 C12_3 C38_3 C39_3 -121.9(14) . . . . ?
C43_3 C38_3 C39_3 C40_3 11(2) . . . . ?
C12_3 C38_3 C39_3 C40_3 -175.9(14) . . . . ?
C38_3 C39_3 C40_3 C41_3 -2(2) . . . . ?
C39_3 C40_3 C41_3 C42_3 -7(2) . . . . ?
C39_3 C40_3 C41_3 C44_3 176.7(14) . . . . ?
C40_3 C41_3 C42_3 C43_3 6(2) . . . . ?
C44_3 C41_3 C42_3 C43_3 -178.2(15) . . . . ?
C41_3 C42_3 C43_3 C38_3 5(3) . . . . ?
C12_3 C38_3 C43_3 C42_3 174.7(15) . . . . ?
C39_3 C38_3 C43_3 C42_3 -13(2) . . . . ?
C42_3 C41_3 C44_3 C46_3 -124.6(15) . . . . ?
C40_3 C41_3 C44_3 C46_3 51.1(17) . . . . ?
C42_3 C41_3 C44_3 C45_3 109.3(15) . . . . ?
C40_3 C41_3 C44_3 C45_3 -75.0(17) . . . . ?
C42_3 C41_3 C44_3 C47_3 -6(2) . . . . ?
C40_3 C41_3 C44_3 C47_3 169.3(13) . . . . ?
C21_3 N1_3 C48_3 C51_3 -107.4(12) . . . . ?
C22_3 N1_3 C48_3 C51_3 71.7(14) . . . . ?
C21_3 N1_3 C48_3 C49_3 118.3(12) . . . . ?
C22_3 N1_3 C48_3 C49_3 -62.7(14) . . . . ?
N1_3 C48_3 C49_3 C50_3 -157.3(14) . . . . ?
C51_3 C48_3 C49_3 C50_3 70.1(17) . . . . ?
N1_3 C48_3 C51_3 C52_3 55.3(16) . . . . ?
C49_3 C48_3 C51_3 C52_3 -171.3(12) . . . . ?
C23_3 N2_3 C53_3 C54_3 74(2) . . . . ?
C24_3 N2_3 C53_3 C54_3 -109(2) . . . . ?
C23_3 N2_3 C53_3 C56_3 -87.2(19) . . . . ?
C24_3 N2_3 C53_3 C56_3 89.6(18) . . . . ?
N2_3 C53_3 C54_3 C55_3 18(4) . . . . ?
C56_3 C53_3 C54_3 C55_3 177(3) . . . . ?
C54_3 C53_3 C56_3 C57_3 29(4) . . . . ?
N2_3 C53_3 C56_3 C57_3 -170.8(19) . . . . ?
C25_4 O6_4 C1_4 C2_4 -128.6(11) . . . . ?
C25_4 O6_4 C1_4 C20_4 48.6(14) . . . . ?
O6_4 C1_4 C2_4 C3_4 171.8(11) . . . . ?
C20_4 C1_4 C2_4 C3_4 -5(2) . . . . ?
C1_4 C2_4 C3_4 C4_4 4.7(19) . . . . ?
C1_4 C2_4 C3_4 C21_4 -175.5(12) . . . . ?
C2_4 C3_4 C4_4 C6_4 -173.5(12) . . . . ?
C21_4 C3_4 C4_4 C6_4 6.7(17) . . . . ?
C2_4 C3_4 C4_4 C5_4 0.9(17) . . . . ?
C21_4 C3_4 C4_4 C5_4 -178.9(11) . . . . ?
C6_4 C4_4 C5_4 C20_4 168.3(12) . . . . ?
C3_4 C4_4 C5_4 C20_4 -5.9(17) . . . . ?
C6_4 C4_4 C5_4 C9_4 -10.9(17) . . . . ?
C3_4 C4_4 C5_4 C9_4 174.9(10) . . . . ?
C5_4 C4_4 C6_4 C7_4 2.4(19) . . . . ?
C3_4 C4_4 C6_4 C7_4 176.6(12) . . . . ?
C5_4 C4_4 C6_4 C22_4 -171.4(12) . . . . ?
C3_4 C4_4 C6_4 C22_4 2.8(19) . . . . ?
C4_4 C6_4 C7_4 C8_4 3.2(19) . . . . ?
C22_4 C6_4 C7_4 C8_4 177.3(13) . . . . ?
C6_4 C7_4 C8_4 C9_4 0(2) . . . . ?
C7_4 C8_4 C9_4 C5_4 -9.1(18) . . . . ?
C7_4 C8_4 C9_4 C10_4 176.3(13) . . . . ?
C4_4 C5_4 C9_4 C8_4 13.8(16) . . . . ?
C20_4 C5_4 C9_4 C8_4 -165.4(11) . . . . ?
C4_4 C5_4 C9_4 C10_4 -171.1(11) . . . . ?
C20_4 C5_4 C9_4 C10_4 9.7(16) . . . . ?
C8_4 C9_4 C10_4 C11_4 156.4(12) . . . . ?
C5_4 C9_4 C10_4 C11_4 -18.2(16) . . . . ?
C8_4 C9_4 C10_4 C12_4 -22.3(19) . . . . ?
C5_4 C9_4 C10_4 C12_4 163.1(10) . . . . ?
C12_4 C10_4 C11_4 C15_4 5.5(17) . . . . ?
C9_4 C10_4 C11_4 C15_4 -173.2(10) . . . . ?
C12_4 C10_4 C11_4 C19_4 -169.1(10) . . . . ?
C9_4 C10_4 C11_4 C19_4 12.2(17) . . . . ?
C11_4 C10_4 C12_4 C13_4 -12.3(17) . . . . ?
C9_4 C10_4 C12_4 C13_4 166.4(12) . . . . ?
C11_4 C10_4 C12_4 C38_4 165.2(12) . . . . ?
C9_4 C10_4 C12_4 C38_4 -16.1(17) . . . . ?
C10_4 C12_4 C13_4 C14_4 9.0(18) . . . . ?
C38_4 C12_4 C13_4 C14_4 -168.7(11) . . . . ?
C12_4 C13_4 C14_4 C15_4 0.9(18) . . . . ?
C12_4 C13_4 C14_4 C23_4 176.8(11) . . . . ?
C10_4 C11_4 C15_4 C16_4 179.2(10) . . . . ?
C19_4 C11_4 C15_4 C16_4 -5.9(16) . . . . ?
C10_4 C11_4 C15_4 C14_4 4.1(16) . . . . ?
C19_4 C11_4 C15_4 C14_4 179.1(9) . . . . ?
C13_4 C14_4 C15_4 C16_4 177.3(11) . . . . ?
C23_4 C14_4 C15_4 C16_4 1.2(15) . . . . ?
C13_4 C14_4 C15_4 C11_4 -7.5(16) . . . . ?
C23_4 C14_4 C15_4 C11_4 176.3(11) . . . . ?
C11_4 C15_4 C16_4 C17_4 0.0(16) . . . . ?
C14_4 C15_4 C16_4 C17_4 174.9(9) . . . . ?
C11_4 C15_4 C16_4 C24_4 176.4(11) . . . . ?
C14_4 C15_4 C16_4 C24_4 -8.6(17) . . . . ?
C15_4 C16_4 C17_4 C18_4 2.5(16) . . . . ?
C24_4 C16_4 C17_4 C18_4 -174.2(12) . . . . ?
C16_4 C17_4 C18_4 O5_4 178.1(9) . . . . ?
C16_4 C17_4 C18_4 C19_4 1.6(17) . . . . ?
C25_4 O5_4 C18_4 C17_4 166.9(10) . . . . ?
C25_4 O5_4 C18_4 C19_4 -16.9(17) . . . . ?
C17_4 C18_4 C19_4 C20_4 173.6(11) . . . . ?
O5_4 C18_4 C19_4 C20_4 -2.1(19) . . . . ?
C17_4 C18_4 C19_4 C11_4 -7.6(16) . . . . ?
O5_4 C18_4 C19_4 C11_4 176.7(10) . . . . ?
C10_4 C11_4 C19_4 C18_4 -175.9(11) . . . . ?
C15_4 C11_4 C19_4 C18_4 9.5(14) . . . . ?
C10_4 C11_4 C19_4 C20_4 3.0(16) . . . . ?
C15_4 C11_4 C19_4 C20_4 -171.6(10) . . . . ?
C2_4 C1_4 C20_4 C5_4 0.3(17) . . . . ?
O6_4 C1_4 C20_4 C5_4 -176.8(10) . . . . ?
C2_4 C1_4 C20_4 C19_4 179.5(11) . . . . ?
O6_4 C1_4 C20_4 C19_4 2.4(18) . . . . ?
C4_4 C5_4 C20_4 C1_4 5.3(16) . . . . ?
C9_4 C5_4 C20_4 C1_4 -175.6(9) . . . . ?
C4_4 C5_4 C20_4 C19_4 -174.0(10) . . . . ?
C9_4 C5_4 C20_4 C19_4 5.2(17) . . . . ?
C18_4 C19_4 C20_4 C1_4 -11.9(19) . . . . ?
C11_4 C19_4 C20_4 C1_4 169.3(11) . . . . ?
C18_4 C19_4 C20_4 C5_4 167.3(11) . . . . ?
C11_4 C19_4 C20_4 C5_4 -11.5(15) . . . . ?
C22_4 N1_4 C21_4 O1_4 -171.1(13) . . . . ?
C48_4 N1_4 C21_4 O1_4 14.5(19) . . . . ?
C22_4 N1_4 C21_4 C3_4 8.8(19) . . . . ?
C48_4 N1_4 C21_4 C3_4 -165.7(12) . . . . ?
C2_4 C3_4 C21_4 O1_4 -12(2) . . . . ?
C4_4 C3_4 C21_4 O1_4 167.4(11) . . . . ?
C2_4 C3_4 C21_4 N1_4 167.7(13) . . . . ?
C4_4 C3_4 C21_4 N1_4 -12.5(18) . . . . ?
C21_4 N1_4 C22_4 O2_4 178.0(15) . . . . ?
C48_4 N1_4 C22_4 O2_4 -8(2) . . . . ?
C21_4 N1_4 C22_4 C6_4 0.5(19) . . . . ?
C48_4 N1_4 C22_4 C6_4 174.9(12) . . . . ?
C7_4 C6_4 C22_4 O2_4 2(2) . . . . ?
C4_4 C6_4 C22_4 O2_4 176.2(15) . . . . ?
C7_4 C6_4 C22_4 N1_4 179.6(12) . . . . ?
C4_4 C6_4 C22_4 N1_4 -6(2) . . . . ?
C24_4 N2_4 C23_4 O3_4 168.4(11) . . . . ?
C53_4 N2_4 C23_4 O3_4 -7.3(19) . . . . ?
C24_4 N2_4 C23_4 C14_4 -7(2) . . . . ?
C53_4 N2_4 C23_4 C14_4 177.1(11) . . . . ?
C13_4 C14_4 C23_4 O3_4 15.0(18) . . . . ?
C15_4 C14_4 C23_4 O3_4 -168.9(10) . . . . ?
C13_4 C14_4 C23_4 N2_4 -169.3(12) . . . . ?
C15_4 C14_4 C23_4 N2_4 6.8(18) . . . . ?
C23_4 N2_4 C24_4 O4_4 -174.5(13) . . . . ?
C53_4 N2_4 C24_4 O4_4 1.4(17) . . . . ?
C23_4 N2_4 C24_4 C16_4 -0.3(17) . . . . ?
C53_4 N2_4 C24_4 C16_4 175.7(11) . . . . ?
C17_4 C16_4 C24_4 O4_4 -2(2) . . . . ?
C15_4 C16_4 C24_4 O4_4 -178.0(12) . . . . ?
C17_4 C16_4 C24_4 N2_4 -175.3(10) . . . . ?
C15_4 C16_4 C24_4 N2_4 8.2(17) . . . . ?
C18_4 O5_4 C25_4 O6_4 60.8(12) . . . . ?
C18_4 O5_4 C25_4 C26_4 178.5(9) . . . . ?
C18_4 O5_4 C25_4 C32_4 -62.0(14) . . . . ?
C1_4 O6_4 C25_4 O5_4 -84.8(12) . . . . ?
C1_4 O6_4 C25_4 C26_4 160.7(9) . . . . ?
C1_4 O6_4 C25_4 C32_4 39.2(12) . . . . ?
O5_4 C25_4 C26_4 C27_4 36.9(15) . . . . ?
O6_4 C25_4 C26_4 C27_4 155.1(12) . . . . ?
C32_4 C25_4 C26_4 C27_4 -83.7(15) . . . . ?
O5_4 C25_4 C26_4 C31_4 -146.6(11) . . . . ?
O6_4 C25_4 C26_4 C31_4 -28.5(14) . . . . ?
C32_4 C25_4 C26_4 C31_4 92.7(13) . . . . ?
C31_4 C26_4 C27_4 C28_4 2(2) . . . . ?
C25_4 C26_4 C27_4 C28_4 178.0(11) . . . . ?
C26_4 C27_4 C28_4 C29_4 1(2) . . . . ?
C27_4 C28_4 C29_4 C30_4 -5.3(19) . . . . ?
C28_4 C29_4 C30_4 C31_4 6(2) . . . . ?
C29_4 C30_4 C31_4 C26_4 -3.5(19) . . . . ?
C27_4 C26_4 C31_4 C30_4 -0.6(18) . . . . ?
C25_4 C26_4 C31_4 C30_4 -177.1(11) . . . . ?
O5_4 C25_4 C32_4 C33_4 -17.0(17) . . . . ?
O6_4 C25_4 C32_4 C33_4 -139.9(11) . . . . ?
C26_4 C25_4 C32_4 C33_4 99.0(13) . . . . ?
O5_4 C25_4 C32_4 C37_4 168.5(11) . . . . ?
O6_4 C25_4 C32_4 C37_4 45.6(13) . . . . ?
C26_4 C25_4 C32_4 C37_4 -75.5(15) . . . . ?
C37_4 C32_4 C33_4 C34_4 -2.9(19) . . . . ?
C25_4 C32_4 C33_4 C34_4 -177.4(12) . . . . ?
C32_4 C33_4 C34_4 C35_4 1(2) . . . . ?
C33_4 C34_4 C35_4 C36_4 0(2) . . . . ?
C34_4 C35_4 C36_4 C37_4 1(2) . . . . ?
C35_4 C36_4 C37_4 C32_4 -2.4(19) . . . . ?
C33_4 C32_4 C37_4 C36_4 3.4(19) . . . . ?
C25_4 C32_4 C37_4 C36_4 178.1(11) . . . . ?
C13_4 C12_4 C38_4 C39_4 121.4(13) . . . . ?
C10_4 C12_4 C38_4 C39_4 -56.2(17) . . . . ?
C13_4 C12_4 C38_4 C43_4 -58.2(16) . . . . ?
C10_4 C12_4 C38_4 C43_4 124.2(13) . . . . ?
C12_4 C38_4 C39_4 C40_4 -175.0(13) . . . . ?
C43_4 C38_4 C39_4 C40_4 4.6(19) . . . . ?
C38_4 C39_4 C40_4 C41_4 -6(2) . . . . ?
C39_4 C40_4 C41_4 C42_4 3(2) . . . . ?
C39_4 C40_4 C41_4 C44_4 -176.5(12) . . . . ?
C40_4 C41_4 C42_4 C43_4 1(2) . . . . ?
C44_4 C41_4 C42_4 C43_4 180.0(12) . . . . ?
C41_4 C42_4 C43_4 C38_4 -1(2) . . . . ?
C39_4 C38_4 C43_4 C42_4 -1.2(18) . . . . ?
C12_4 C38_4 C43_4 C42_4 178.4(12) . . . . ?
C42_4 C41_4 C44_4 C47_4 72.4(18) . . . . ?
C40_4 C41_4 C44_4 C47_4 -108.2(16) . . . . ?
C42_4 C41_4 C44_4 C45_4 -169.8(13) . . . . ?
C40_4 C41_4 C44_4 C45_4 9.6(18) . . . . ?
C42_4 C41_4 C44_4 C46_4 -48.1(18) . . . . ?
C40_4 C41_4 C44_4 C46_4 131.3(16) . . . . ?
C21_4 N1_4 C48_4 C49_4 49.8(17) . . . . ?
C22_4 N1_4 C48_4 C49_4 -124.9(13) . . . . ?
C21_4 N1_4 C48_4 C51_4 -81.9(16) . . . . ?
C22_4 N1_4 C48_4 C51_4 103.4(14) . . . . ?
N1_4 C48_4 C49_4 C50_4 45.6(19) . . . . ?
C51_4 C48_4 C49_4 C50_4 176.4(15) . . . . ?
C49_4 C48_4 C51_4 C52_4 168.2(16) . . . . ?
N1_4 C48_4 C51_4 C52_4 -60.1(18) . . . . ?
C23_4 N2_4 C53_4 C56_4 87.7(18) . . . . ?
C24_4 N2_4 C53_4 C56_4 -88.2(16) . . . . ?
C23_4 N2_4 C53_4 C54_4 -56.8(17) . . . . ?
C24_4 N2_4 C53_4 C54_4 127.3(13) . . . . ?
C56_4 C53_4 C54_4 C55_4 172.7(19) . . . . ?
N2_4 C53_4 C54_4 C55_4 -45(2) . . . . ?
N2_4 C53_4 C56_4 C57_4 173.7(16) . . . . ?
C54_4 C53_4 C56_4 C57_4 -44(3) . . . . ?

_refine_diff_density_max         0.411
_refine_diff_density_min         -0.242
_refine_diff_density_rms         0.055

