# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 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_1a
_database_code_depnum_ccdc_archive 'CCDC 2224836'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-01-27 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         ?
_chemical_formula_sum            'C47 H46 N4 O9'
_chemical_formula_weight         810.88

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/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                   17.323(2)
_cell_length_b                   12.9780(15)
_cell_length_c                   18.983(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.428(6)
_cell_angle_gamma                90
_cell_volume                     4114.0(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9742
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      78.44

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_F_000             1712
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    0.747
_shelx_estimated_absorpt_T_min   0.929
_shelx_estimated_absorpt_T_max   0.993
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8400
_exptl_absorpt_correction_T_max  0.9501
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            60074
_diffrn_reflns_av_unetI/netI     0.0285
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.176
_diffrn_reflns_theta_max         79.935
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             8586
_reflns_number_gt                7188
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0486P)²+1.5375P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8586
_refine_ls_number_parameters     543
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.1034
_refine_ls_wR_factor_gt          0.0977
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.70859(8) 0.74211(11) 0.48623(7) 0.0213(3) Uani 1 1 d . . . . .
C2 C 0.80025(9) 0.75409(12) 0.50487(8) 0.0289(3) Uani 1 1 d . . . . .
H2A H 0.813947 0.826336 0.496561 0.035 Uiso 1 1 calc R U . . .
H2B H 0.823909 0.737636 0.557093 0.035 Uiso 1 1 calc R U . . .
C3 C 0.83528(9) 0.68184(13) 0.45719(8) 0.0301(3) Uani 1 1 d . . . . .
H3 H 0.894757 0.690481 0.469859 0.036 Uiso 1 1 calc R U . . .
C4 C 0.81507(9) 0.56995(13) 0.47040(9) 0.0333(4) Uani 1 1 d . . . . .
H4A H 0.838820 0.551540 0.522262 0.040 Uiso 1 1 calc R U . . .
H4B H 0.837667 0.523370 0.439684 0.040 Uiso 1 1 calc R U . . .
C5 C 0.72379(9) 0.55733(11) 0.45125(8) 0.0266(3) Uani 1 1 d . . . . .
H5 H 0.710322 0.484313 0.459928 0.032 Uiso 1 1 calc R U . . .
C6 C 0.68754(8) 0.58480(10) 0.37066(7) 0.0217(3) Uani 1 1 d . . . . .
H6A H 0.628693 0.575881 0.358046 0.026 Uiso 1 1 calc R U . . .
H6B H 0.709097 0.537948 0.339364 0.026 Uiso 1 1 calc R U . . .
C7 C 0.70770(8) 0.69671(10) 0.35645(7) 0.0190(3) Uani 1 1 d . . . . .
C8 C 0.67388(8) 0.76886(10) 0.40517(7) 0.0181(3) Uani 1 1 d . . . . .
H8A H 0.687264 0.841109 0.396535 0.022 Uiso 1 1 calc R U . . .
H8B H 0.614818 0.762485 0.392208 0.022 Uiso 1 1 calc R U . . .
C9 C 0.68861(9) 0.62920(11) 0.49875(8) 0.0249(3) Uani 1 1 d . . . . .
H9A H 0.710865 0.611224 0.550907 0.030 Uiso 1 1 calc R U . . .
H9B H 0.629780 0.620233 0.486437 0.030 Uiso 1 1 calc R U . . .
C10 C 0.79934(8) 0.70898(12) 0.37647(8) 0.0263(3) Uani 1 1 d . . . . .
H10A H 0.821987 0.663033 0.345419 0.032 Uiso 1 1 calc R U . . .
H10B H 0.813212 0.780897 0.367448 0.032 Uiso 1 1 calc R U . . .
C11 C 0.67488(8) 0.72488(10) 0.27562(7) 0.0210(3) Uani 1 1 d . . . . .
H11A H 0.694928 0.794055 0.267357 0.025 Uiso 1 1 calc R U . . .
H11B H 0.695819 0.675079 0.245761 0.025 Uiso 1 1 calc R U . . .
C12 C 0.54151(8) 0.64274(10) 0.21576(7) 0.0192(3) Uani 1 1 d . . . . .
C13 C 0.45597(8) 0.67715(10) 0.19984(7) 0.0183(3) Uani 1 1 d . . . . .
C14 C 0.38580(8) 0.62217(10) 0.17111(7) 0.0193(3) Uani 1 1 d . . . . .
H14 H 0.385586 0.552458 0.155788 0.023 Uiso 1 1 calc R U . . .
C15 C 0.31583(8) 0.67759(10) 0.16663(7) 0.0191(3) Uani 1 1 d . . . . .
C16 C 0.23039(8) 0.64261(10) 0.14221(7) 0.0210(3) Uani 1 1 d . . . . .
C17 C 0.23091(8) 0.81320(10) 0.17712(7) 0.0204(3) Uani 1 1 d . . . . .
C18 C 0.31593(8) 0.78036(10) 0.18786(7) 0.0192(3) Uani 1 1 d . . . . .
C19 C 0.38604(8) 0.83568(10) 0.21569(7) 0.0195(3) Uani 1 1 d . . . . .
H19 H 0.386256 0.905872 0.229952 0.023 Uiso 1 1 calc R U . . .
C20 C 0.45581(8) 0.78003(10) 0.22099(7) 0.0186(3) Uani 1 1 d . . . . .
C21 C 0.54092(8) 0.81336(10) 0.25004(7) 0.0186(3) Uani 1 1 d . . . . .
C22 C 0.09683(8) 0.72659(11) 0.13708(7) 0.0229(3) Uani 1 1 d . . . . .
H22A H 0.075306 0.676259 0.097546 0.028 Uiso 1 1 calc R U . . .
H22B H 0.077605 0.795752 0.118338 0.028 Uiso 1 1 calc R U . . .
C23 C 0.06314(8) 0.70109(10) 0.20226(7) 0.0205(3) Uani 1 1 d . . . . .
C24 C 0.08124(8) 0.58890(10) 0.22677(8) 0.0229(3) Uani 1 1 d . . . . .
H24A H 0.139899 0.577918 0.242080 0.027 Uiso 1 1 calc R U . . .
H24B H 0.058097 0.541955 0.185439 0.027 Uiso 1 1 calc R U . . .
C25 C 0.04548(9) 0.56450(11) 0.29078(8) 0.0253(3) Uani 1 1 d . . . . .
H25 H 0.057710 0.491353 0.306328 0.030 Uiso 1 1 calc R U . . .
C26 C -0.04530(9) 0.57982(12) 0.26718(9) 0.0305(3) Uani 1 1 d . . . . .
H26A H -0.068310 0.563516 0.308346 0.037 Uiso 1 1 calc R U . . .
H26B H -0.069601 0.532919 0.226140 0.037 Uiso 1 1 calc R U . . .
C27 C -0.06383(8) 0.69189(12) 0.24334(8) 0.0274(3) Uani 1 1 d . . . . .
H27 H -0.123159 0.702208 0.227597 0.033 Uiso 1 1 calc R U . . .
C28 C -0.02699(8) 0.76410(11) 0.30721(8) 0.0254(3) Uani 1 1 d . . . . .
H28A H -0.050220 0.749309 0.348473 0.031 Uiso 1 1 calc R U . . .
H28B H -0.039527 0.836485 0.291954 0.031 Uiso 1 1 calc R U . . .
C29 C 0.06425(8) 0.74921(10) 0.33187(7) 0.0205(3) Uani 1 1 d . . . . .
C30 C 0.09944(8) 0.77273(10) 0.26720(7) 0.0190(3) Uani 1 1 d . . . . .
H30A H 0.088171 0.845331 0.251908 0.023 Uiso 1 1 calc R U . . .
H30B H 0.158267 0.763441 0.282698 0.023 Uiso 1 1 calc R U . . .
C31 C 0.08277(9) 0.63619(10) 0.35492(8) 0.0230(3) Uani 1 1 d . . . . .
H31A H 0.141466 0.625637 0.370564 0.028 Uiso 1 1 calc R U . . .
H31B H 0.060863 0.619844 0.396752 0.028 Uiso 1 1 calc R U . . .
C32 C -0.02812(8) 0.71647(11) 0.17921(8) 0.0250(3) Uani 1 1 d . . . . .
H32A H -0.052366 0.670745 0.137436 0.030 Uiso 1 1 calc R U . . .
H32B H -0.040659 0.788622 0.163325 0.030 Uiso 1 1 calc R U . . .
C33 C 0.09779(8) 0.82338(11) 0.39573(8) 0.0232(3) Uani 1 1 d . . . . .
H33A H 0.078152 0.893773 0.380688 0.028 Uiso 1 1 calc R U . . .
H33B H 0.076731 0.803178 0.437370 0.028 Uiso 1 1 calc R U . . .
C34 C 0.23125(8) 0.76177(10) 0.47386(7) 0.0214(3) Uani 1 1 d . . . . .
C35 C 0.31648(8) 0.78801(10) 0.47890(7) 0.0195(3) Uani 1 1 d . . . . .
C36 C 0.38600(8) 0.74326(10) 0.52144(7) 0.0208(3) Uani 1 1 d . . . . .
H36 H 0.385561 0.688811 0.554777 0.025 Uiso 1 1 calc R U . . .
C37 C 0.45631(8) 0.78439(10) 0.51142(7) 0.0199(3) Uani 1 1 d . . . . .
C38 C 0.54107(8) 0.75678(11) 0.54807(7) 0.0220(3) Uani 1 1 d . . . . .
C39 C 0.54240(8) 0.88942(10) 0.46714(7) 0.0204(3) Uani 1 1 d . . . . .
C40 C 0.45706(8) 0.86401(10) 0.46239(7) 0.0194(3) Uani 1 1 d . . . . .
C41 C 0.38750(8) 0.90899(10) 0.41975(7) 0.0200(3) Uani 1 1 d . . . . .
H41 H 0.387850 0.963084 0.386126 0.024 Uiso 1 1 calc R U . . .
C42 C 0.31749(8) 0.86823(10) 0.43044(7) 0.0197(3) Uani 1 1 d . . . . .
C43 C 0.23252(8) 0.89645(10) 0.39460(7) 0.0217(3) Uani 1 1 d . . . . .
C44 C 0.67632(8) 0.81574(11) 0.53498(7) 0.0243(3) Uani 1 1 d . . . . .
H44A H 0.697366 0.794182 0.586559 0.029 Uiso 1 1 calc R U . . .
H44B H 0.696649 0.885986 0.530227 0.029 Uiso 1 1 calc R U . . .
C45 C 0.43212(13) 0.57596(15) 0.37071(10) 0.0481(5) Uani 1 1 d . . . . .
H45A H 0.454182 0.536677 0.336483 0.072 Uiso 1 1 calc R U . . .
H45B H 0.445547 0.541291 0.418287 0.072 Uiso 1 1 calc R U . . .
H45C H 0.454969 0.645518 0.376293 0.072 Uiso 1 1 calc R U . . .
C46 C 0.34304(12) 0.58269(13) 0.34182(8) 0.0397(4) Uani 1 1 d . . . . .
C47 C 0.29972(11) 0.48526(13) 0.31386(9) 0.0382(4) Uani 1 1 d . . . . .
H47A H 0.295957 0.477939 0.261672 0.057 Uiso 1 1 calc R U . . .
H47B H 0.245763 0.487484 0.321005 0.057 Uiso 1 1 calc R U . . .
H47C H 0.329032 0.426446 0.340561 0.057 Uiso 1 1 calc R U . . .
N1 N 0.58766(7) 0.72525(8) 0.25076(6) 0.0188(2) Uani 1 1 d . . . . .
N2 N 0.18416(7) 0.72523(8) 0.15436(6) 0.0207(2) Uani 1 1 d . . . . .
N3 N 0.18508(7) 0.82551(9) 0.42018(6) 0.0212(2) Uani 1 1 d . . . . .
N4 N 0.58879(7) 0.81913(9) 0.51718(6) 0.0216(2) Uani 1 1 d . . . . .
O1 O 0.56651(6) 0.89833(7) 0.26893(5) 0.0239(2) Uani 1 1 d . . . . .
O2 O 0.56836(6) 0.56161(7) 0.20169(5) 0.0245(2) Uani 1 1 d . . . . .
O3 O 0.20495(6) 0.56001(8) 0.11678(6) 0.0291(2) Uani 1 1 d . . . . .
O4 O 0.20527(6) 0.89761(7) 0.18546(6) 0.0258(2) Uani 1 1 d . . . . .
O5 O 0.20569(6) 0.69907(8) 0.50936(5) 0.0263(2) Uani 1 1 d . . . . .
O6 O 0.20793(6) 0.96707(8) 0.35355(6) 0.0289(2) Uani 1 1 d . . . . .
O7 O 0.56906(6) 0.95694(7) 0.43702(5) 0.0244(2) Uani 1 1 d . . . . .
O8 O 0.56510(6) 0.69371(8) 0.59592(5) 0.0283(2) Uani 1 1 d . . . . .
O9 O 0.30728(11) 0.66381(11) 0.33980(8) 0.0662(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C44 1.5352(19) . ?
C1 C8 1.5354(18) . ?
C1 C9 1.539(2) . ?
C1 C2 1.5400(19) . ?
C2 C3 1.536(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.530(2) . ?
C3 C10 1.534(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.534(2) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C9 1.532(2) . ?
C5 C6 1.5333(19) . ?
C5 H5 1.0000 . ?
C6 C7 1.5343(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C11 1.5321(18) . ?
C7 C8 1.5375(17) . ?
C7 C10 1.5390(18) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.4581(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O2 1.2092(16) . ?
C12 N1 1.3945(17) . ?
C12 C13 1.4996(19) . ?
C13 C14 1.3898(19) . ?
C13 C20 1.3943(17) . ?
C14 C15 1.3924(19) . ?
C14 H14 0.9500 . ?
C15 C18 1.3931(18) . ?
C15 C16 1.4989(19) . ?
C16 O3 1.2097(17) . ?
C16 N2 1.3938(17) . ?
C17 O4 1.2083(17) . ?
C17 N2 1.3999(17) . ?
C17 C18 1.4942(19) . ?
C18 C19 1.3887(19) . ?
C19 C20 1.3885(19) . ?
C19 H19 0.9500 . ?
C20 C21 1.4941(19) . ?
C21 O1 1.2069(16) . ?
C21 N1 1.3992(17) . ?
C22 N2 1.4603(18) . ?
C22 C23 1.5379(19) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.5353(18) . ?
C23 C32 1.5370(18) . ?
C23 C30 1.5385(18) . ?
C24 C25 1.537(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.529(2) . ?
C25 C31 1.5319(19) . ?
C25 H25 1.0000 . ?
C26 C27 1.532(2) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.531(2) . ?
C27 C32 1.539(2) . ?
C27 H27 1.0000 . ?
C28 C29 1.5365(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C33 1.5360(18) . ?
C29 C30 1.5394(18) . ?
C29 C31 1.5398(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.4592(17) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.2129(17) . ?
C34 N3 1.3887(17) . ?
C34 C35 1.4933(19) . ?
C35 C36 1.3864(19) . ?
C35 C42 1.3926(18) . ?
C36 C37 1.388(2) . ?
C36 H36 0.9500 . ?
C37 C40 1.3931(19) . ?
C37 C38 1.4914(19) . ?
C38 O8 1.2115(17) . ?
C38 N4 1.3927(18) . ?
C39 O7 1.2036(17) . ?
C39 N4 1.4050(17) . ?
C39 C40 1.4937(19) . ?
C40 C41 1.3889(19) . ?
C41 C42 1.3865(19) . ?
C41 H41 0.9500 . ?
C42 C43 1.4936(19) . ?
C43 O6 1.2050(17) . ?
C43 N3 1.4039(18) . ?
C44 N4 1.4639(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.496(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O9 1.217(2) . ?
C46 C47 1.494(3) . ?
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
C44 C1 C8 110.79(11) . . ?
C44 C1 C9 111.51(12) . . ?
C8 C1 C9 109.02(11) . . ?
C44 C1 C2 108.49(11) . . ?
C8 C1 C2 108.21(11) . . ?
C9 C1 C2 108.74(12) . . ?
C3 C2 C1 110.35(12) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C10 109.39(13) . . ?
C4 C3 C2 109.83(13) . . ?
C10 C3 C2 109.24(12) . . ?
C4 C3 H3 109.5 . . ?
C10 C3 H3 109.5 . . ?
C2 C3 H3 109.5 . . ?
C3 C4 C5 109.20(12) . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4B 109.8 . . ?
C5 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C9 C5 C6 108.92(11) . . ?
C9 C5 C4 109.99(12) . . ?
C6 C5 C4 109.53(12) . . ?
C9 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C5 C6 C7 110.09(11) . . ?
C5 C6 H6A 109.6 . . ?
C7 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C7 C6 H6B 109.6 . . ?
H6A C6 H6B 108.2 . . ?
C11 C7 C6 111.14(11) . . ?
C11 C7 C8 110.97(11) . . ?
C6 C7 C8 109.25(11) . . ?
C11 C7 C10 107.83(11) . . ?
C6 C7 C10 108.82(11) . . ?
C8 C7 C10 108.76(11) . . ?
C1 C8 C7 110.78(11) . . ?
C1 C8 H8A 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C1 C8 H8B 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C5 C9 C1 110.35(12) . . ?
C5 C9 H9A 109.6 . . ?
C1 C9 H9A 109.6 . . ?
C5 C9 H9B 109.6 . . ?
C1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C3 C10 C7 109.93(12) . . ?
C3 C10 H10A 109.7 . . ?
C7 C10 H10A 109.7 . . ?
C3 C10 H10B 109.7 . . ?
C7 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C7 113.67(11) . . ?
N1 C11 H11A 108.8 . . ?
C7 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C7 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
O2 C12 N1 124.64(13) . . ?
O2 C12 C13 129.22(12) . . ?
N1 C12 C13 106.13(11) . . ?
C14 C13 C20 122.42(12) . . ?
C14 C13 C12 129.82(12) . . ?
C20 C13 C12 107.74(11) . . ?
C13 C14 C15 114.52(12) . . ?
C13 C14 H14 122.7 . . ?
C15 C14 H14 122.7 . . ?
C14 C15 C18 122.88(12) . . ?
C14 C15 C16 129.37(12) . . ?
C18 C15 C16 107.73(12) . . ?
O3 C16 N2 125.69(13) . . ?
O3 C16 C15 128.08(13) . . ?
N2 C16 C15 106.22(11) . . ?
O4 C17 N2 125.25(13) . . ?
O4 C17 C18 128.62(13) . . ?
N2 C17 C18 106.13(11) . . ?
C19 C18 C15 122.59(12) . . ?
C19 C18 C17 129.42(12) . . ?
C15 C18 C17 107.96(12) . . ?
C20 C19 C18 114.51(12) . . ?
C20 C19 H19 122.7 . . ?
C18 C19 H19 122.7 . . ?
C19 C20 C13 123.07(12) . . ?
C19 C20 C21 129.09(12) . . ?
C13 C20 C21 107.83(11) . . ?
O1 C21 N1 125.30(12) . . ?
O1 C21 C20 128.51(12) . . ?
N1 C21 C20 106.18(11) . . ?
N2 C22 C23 114.13(11) . . ?
N2 C22 H22A 108.7 . . ?
C23 C22 H22A 108.7 . . ?
N2 C22 H22B 108.7 . . ?
C23 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C32 108.73(11) . . ?
C24 C23 C22 110.93(11) . . ?
C32 C23 C22 108.94(11) . . ?
C24 C23 C30 108.86(11) . . ?
C32 C23 C30 108.65(11) . . ?
C22 C23 C30 110.66(11) . . ?
C23 C24 C25 110.01(11) . . ?
C23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C26 C25 C31 109.71(12) . . ?
C26 C25 C24 109.94(12) . . ?
C31 C25 C24 109.26(11) . . ?
C26 C25 H25 109.3 . . ?
C31 C25 H25 109.3 . . ?
C24 C25 H25 109.3 . . ?
C25 C26 C27 109.17(12) . . ?
C25 C26 H26A 109.8 . . ?
C27 C26 H26A 109.8 . . ?
C25 C26 H26B 109.8 . . ?
C27 C26 H26B 109.8 . . ?
H26A C26 H26B 108.3 . . ?
C28 C27 C26 109.68(12) . . ?
C28 C27 C32 109.21(12) . . ?
C26 C27 C32 109.51(12) . . ?
C28 C27 H27 109.5 . . ?
C26 C27 H27 109.5 . . ?
C32 C27 H27 109.5 . . ?
C27 C28 C29 110.04(12) . . ?
C27 C28 H28A 109.7 . . ?
C29 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C29 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C33 C29 C28 107.70(11) . . ?
C33 C29 C30 111.00(11) . . ?
C28 C29 C30 109.00(11) . . ?
C33 C29 C31 111.48(11) . . ?
C28 C29 C31 109.03(11) . . ?
C30 C29 C31 108.58(11) . . ?
C23 C30 C29 110.79(11) . . ?
C23 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C23 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C25 C31 C29 109.92(11) . . ?
C25 C31 H31A 109.7 . . ?
C29 C31 H31A 109.7 . . ?
C25 C31 H31B 109.7 . . ?
C29 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
C23 C32 C27 110.33(11) . . ?
C23 C32 H32A 109.6 . . ?
C27 C32 H32A 109.6 . . ?
C23 C32 H32B 109.6 . . ?
C27 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
N3 C33 C29 113.91(11) . . ?
N3 C33 H33A 108.8 . . ?
C29 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
C29 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
O5 C34 N3 125.68(13) . . ?
O5 C34 C35 128.18(13) . . ?
N3 C34 C35 106.13(11) . . ?
C36 C35 C42 122.43(13) . . ?
C36 C35 C34 129.25(12) . . ?
C42 C35 C34 108.31(12) . . ?
C35 C36 C37 114.64(12) . . ?
C35 C36 H36 122.7 . . ?
C37 C36 H36 122.7 . . ?
C36 C37 C40 122.75(13) . . ?
C36 C37 C38 129.37(12) . . ?
C40 C37 C38 107.87(12) . . ?
O8 C38 N4 125.74(13) . . ?
O8 C38 C37 127.69(13) . . ?
N4 C38 C37 106.56(11) . . ?
O7 C39 N4 124.84(13) . . ?
O7 C39 C40 129.10(12) . . ?
N4 C39 C40 106.04(11) . . ?
C41 C40 C37 122.70(13) . . ?
C41 C40 C39 129.32(12) . . ?
C37 C40 C39 107.96(12) . . ?
C42 C41 C40 114.30(12) . . ?
C42 C41 H41 122.9 . . ?
C40 C41 H41 122.9 . . ?
C41 C42 C35 123.17(13) . . ?
C41 C42 C43 129.36(12) . . ?
C35 C42 C43 107.47(12) . . ?
O6 C43 N3 125.71(13) . . ?
O6 C43 C42 128.10(13) . . ?
N3 C43 C42 106.15(11) . . ?
N4 C44 C1 113.61(11) . . ?
N4 C44 H44A 108.8 . . ?
C1 C44 H44A 108.8 . . ?
N4 C44 H44B 108.8 . . ?
C1 C44 H44B 108.8 . . ?
H44A C44 H44B 107.7 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O9 C46 C47 121.18(19) . . ?
O9 C46 C45 121.91(19) . . ?
C47 C46 C45 116.90(14) . . ?
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 . . ?
C12 N1 C21 111.47(11) . . ?
C12 N1 C11 124.41(11) . . ?
C21 N1 C11 123.57(11) . . ?
C16 N2 C17 111.58(11) . . ?
C16 N2 C22 125.36(11) . . ?
C17 N2 C22 122.63(11) . . ?
C34 N3 C43 111.63(11) . . ?
C34 N3 C33 124.60(12) . . ?
C43 N3 C33 123.69(11) . . ?
C38 N4 C39 111.41(11) . . ?
C38 N4 C44 125.44(11) . . ?
C39 N4 C44 123.13(12) . . ?

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
C44 C1 C2 C3 -179.88(12) . . . . ?
C8 C1 C2 C3 -59.62(15) . . . . ?
C9 C1 C2 C3 58.67(15) . . . . ?
C1 C2 C3 C4 -59.84(16) . . . . ?
C1 C2 C3 C10 60.14(16) . . . . ?
C10 C3 C4 C5 -60.37(16) . . . . ?
C2 C3 C4 C5 59.52(15) . . . . ?
C3 C4 C5 C9 -59.57(16) . . . . ?
C3 C4 C5 C6 60.12(15) . . . . ?
C9 C5 C6 C7 60.35(15) . . . . ?
C4 C5 C6 C7 -59.98(15) . . . . ?
C5 C6 C7 C11 177.82(11) . . . . ?
C5 C6 C7 C8 -59.39(14) . . . . ?
C5 C6 C7 C10 59.22(14) . . . . ?
C44 C1 C8 C7 178.68(11) . . . . ?
C9 C1 C8 C7 -58.23(14) . . . . ?
C2 C1 C8 C7 59.87(14) . . . . ?
C11 C7 C8 C1 -178.55(11) . . . . ?
C6 C7 C8 C1 58.56(14) . . . . ?
C10 C7 C8 C1 -60.09(14) . . . . ?
C6 C5 C9 C1 -60.32(15) . . . . ?
C4 C5 C9 C1 59.74(15) . . . . ?
C44 C1 C9 C5 -178.20(11) . . . . ?
C8 C1 C9 C5 59.15(14) . . . . ?
C2 C1 C9 C5 -58.62(14) . . . . ?
C4 C3 C10 C7 60.48(15) . . . . ?
C2 C3 C10 C7 -59.77(16) . . . . ?
C11 C7 C10 C3 179.87(12) . . . . ?
C6 C7 C10 C3 -59.47(15) . . . . ?
C8 C7 C10 C3 59.46(15) . . . . ?
C6 C7 C11 N1 65.84(14) . . . . ?
C8 C7 C11 N1 -55.95(14) . . . . ?
C10 C7 C11 N1 -174.96(11) . . . . ?
O2 C12 C13 C14 6.5(2) . . . . ?
N1 C12 C13 C14 -174.22(13) . . . . ?
O2 C12 C13 C20 -174.90(13) . . . . ?
N1 C12 C13 C20 4.35(14) . . . . ?
C20 C13 C14 C15 -1.20(18) . . . . ?
C12 C13 C14 C15 177.19(12) . . . . ?
C13 C14 C15 C18 1.16(19) . . . . ?
C13 C14 C15 C16 -176.82(12) . . . . ?
C14 C15 C16 O3 -5.3(2) . . . . ?
C18 C15 C16 O3 176.44(14) . . . . ?
C14 C15 C16 N2 174.79(13) . . . . ?
C18 C15 C16 N2 -3.43(14) . . . . ?
C14 C15 C18 C19 -0.4(2) . . . . ?
C16 C15 C18 C19 177.95(12) . . . . ?
C14 C15 C18 C17 -178.66(12) . . . . ?
C16 C15 C18 C17 -0.30(14) . . . . ?
O4 C17 C18 C19 6.1(2) . . . . ?
N2 C17 C18 C19 -174.19(13) . . . . ?
O4 C17 C18 C15 -175.81(14) . . . . ?
N2 C17 C18 C15 3.90(14) . . . . ?
C15 C18 C19 C20 -0.36(18) . . . . ?
C17 C18 C19 C20 177.48(12) . . . . ?
C18 C19 C20 C13 0.32(18) . . . . ?
C18 C19 C20 C21 -178.10(12) . . . . ?
C14 C13 C20 C19 0.5(2) . . . . ?
C12 C13 C20 C19 -178.20(12) . . . . ?
C14 C13 C20 C21 179.21(12) . . . . ?
C12 C13 C20 C21 0.51(14) . . . . ?
C19 C20 C21 O1 -7.2(2) . . . . ?
C13 C20 C21 O1 174.16(13) . . . . ?
C19 C20 C21 N1 173.44(13) . . . . ?
C13 C20 C21 N1 -5.17(14) . . . . ?
N2 C22 C23 C24 -66.38(14) . . . . ?
N2 C22 C23 C32 173.96(11) . . . . ?
N2 C22 C23 C30 54.56(15) . . . . ?
C32 C23 C24 C25 -58.99(14) . . . . ?
C22 C23 C24 C25 -178.77(11) . . . . ?
C30 C23 C24 C25 59.23(14) . . . . ?
C23 C24 C25 C26 60.12(14) . . . . ?
C23 C24 C25 C31 -60.33(14) . . . . ?
C31 C25 C26 C27 60.21(15) . . . . ?
C24 C25 C26 C27 -59.97(15) . . . . ?
C25 C26 C27 C28 -60.15(16) . . . . ?
C25 C26 C27 C32 59.68(15) . . . . ?
C26 C27 C28 C29 59.98(15) . . . . ?
C32 C27 C28 C29 -60.03(15) . . . . ?
C27 C28 C29 C33 179.95(12) . . . . ?
C27 C28 C29 C30 59.44(14) . . . . ?
C27 C28 C29 C31 -58.94(15) . . . . ?
C24 C23 C30 C29 -59.26(14) . . . . ?
C32 C23 C30 C29 59.00(14) . . . . ?
C22 C23 C30 C29 178.57(11) . . . . ?
C33 C29 C30 C23 -177.73(11) . . . . ?
C28 C29 C30 C23 -59.27(14) . . . . ?
C31 C29 C30 C23 59.39(14) . . . . ?
C26 C25 C31 C29 -60.02(15) . . . . ?
C24 C25 C31 C29 60.58(15) . . . . ?
C33 C29 C31 C25 177.69(11) . . . . ?
C28 C29 C31 C25 58.91(15) . . . . ?
C30 C29 C31 C25 -59.73(14) . . . . ?
C24 C23 C32 C27 59.16(15) . . . . ?
C22 C23 C32 C27 -179.83(11) . . . . ?
C30 C23 C32 C27 -59.19(14) . . . . ?
C28 C27 C32 C23 60.14(15) . . . . ?
C26 C27 C32 C23 -59.97(15) . . . . ?
C28 C29 C33 N3 -174.05(11) . . . . ?
C30 C29 C33 N3 -54.81(15) . . . . ?
C31 C29 C33 N3 66.39(15) . . . . ?
O5 C34 C35 C36 4.5(2) . . . . ?
N3 C34 C35 C36 -176.47(13) . . . . ?
O5 C34 C35 C42 -176.83(13) . . . . ?
N3 C34 C35 C42 2.20(14) . . . . ?
C42 C35 C36 C37 -0.39(19) . . . . ?
C34 C35 C36 C37 178.12(12) . . . . ?
C35 C36 C37 C40 -0.21(19) . . . . ?
C35 C36 C37 C38 179.07(12) . . . . ?
C36 C37 C38 O8 -2.2(2) . . . . ?
C40 C37 C38 O8 177.20(13) . . . . ?
C36 C37 C38 N4 178.59(13) . . . . ?
C40 C37 C38 N4 -2.05(14) . . . . ?
C36 C37 C40 C41 0.3(2) . . . . ?
C38 C37 C40 C41 -179.15(12) . . . . ?
C36 C37 C40 C39 179.00(12) . . . . ?
C38 C37 C40 C39 -0.42(14) . . . . ?
O7 C39 C40 C41 3.1(2) . . . . ?
N4 C39 C40 C41 -178.68(12) . . . . ?
O7 C39 C40 C37 -175.48(13) . . . . ?
N4 C39 C40 C37 2.70(14) . . . . ?
C37 C40 C41 C42 0.28(18) . . . . ?
C39 C40 C41 C42 -178.16(12) . . . . ?
C40 C41 C42 C35 -0.89(18) . . . . ?
C40 C41 C42 C43 -179.72(12) . . . . ?
C36 C35 C42 C41 1.0(2) . . . . ?
C34 C35 C42 C41 -177.78(12) . . . . ?
C36 C35 C42 C43 -179.95(12) . . . . ?
C34 C35 C42 C43 1.26(14) . . . . ?
C41 C42 C43 O6 -7.2(2) . . . . ?
C35 C42 C43 O6 173.80(14) . . . . ?
C41 C42 C43 N3 174.72(13) . . . . ?
C35 C42 C43 N3 -4.24(14) . . . . ?
C8 C1 C44 N4 55.46(16) . . . . ?
C9 C1 C44 N4 -66.17(15) . . . . ?
C2 C1 C44 N4 174.10(12) . . . . ?
O2 C12 N1 C21 171.38(12) . . . . ?
C13 C12 N1 C21 -7.91(14) . . . . ?
O2 C12 N1 C11 -0.3(2) . . . . ?
C13 C12 N1 C11 -179.63(11) . . . . ?
O1 C21 N1 C12 -171.13(13) . . . . ?
C20 C21 N1 C12 8.23(14) . . . . ?
O1 C21 N1 C11 0.7(2) . . . . ?
C20 C21 N1 C11 -179.97(11) . . . . ?
C7 C11 N1 C12 -96.07(14) . . . . ?
C7 C11 N1 C21 93.18(14) . . . . ?
O3 C16 N2 C17 -173.75(13) . . . . ?
C15 C16 N2 C17 6.12(14) . . . . ?
O3 C16 N2 C22 -1.2(2) . . . . ?
C15 C16 N2 C22 178.64(11) . . . . ?
O4 C17 N2 C16 173.42(13) . . . . ?
C18 C17 N2 C16 -6.29(14) . . . . ?
O4 C17 N2 C22 0.7(2) . . . . ?
C18 C17 N2 C22 -179.06(11) . . . . ?
C23 C22 N2 C16 96.85(15) . . . . ?
C23 C22 N2 C17 -91.41(15) . . . . ?
O5 C34 N3 C43 173.97(13) . . . . ?
C35 C34 N3 C43 -5.09(14) . . . . ?
O5 C34 N3 C33 -3.0(2) . . . . ?
C35 C34 N3 C33 177.97(11) . . . . ?
O6 C43 N3 C34 -172.24(13) . . . . ?
C42 C43 N3 C34 5.86(14) . . . . ?
O6 C43 N3 C33 4.7(2) . . . . ?
C42 C43 N3 C33 -177.16(11) . . . . ?
C29 C33 N3 C34 -89.91(15) . . . . ?
C29 C33 N3 C43 93.50(15) . . . . ?
O8 C38 N4 C39 -175.37(13) . . . . ?
C37 C38 N4 C39 3.90(14) . . . . ?
O8 C38 N4 C44 3.0(2) . . . . ?
C37 C38 N4 C44 -177.75(11) . . . . ?
O7 C39 N4 C38 174.15(12) . . . . ?
C40 C39 N4 C38 -4.13(14) . . . . ?
O7 C39 N4 C44 -4.2(2) . . . . ?
C40 C39 N4 C44 177.47(11) . . . . ?
C1 C44 N4 C38 90.92(15) . . . . ?
C1 C44 N4 C39 -90.91(15) . . . . ?

_refine_diff_density_max         0.517
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.046



####################################################################### 
# 
# 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_2b
_database_code_depnum_ccdc_archive 'CCDC 2224840'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-01-27 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         ?
_chemical_formula_sum            'C54 H48 Cl4 N4 O8'
_chemical_formula_weight         1022.76

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'
Cl Cl 0.3639 0.7018 '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                   15.5518(11)
_cell_length_b                   18.9095(14)
_cell_length_c                   16.7038(12)
_cell_angle_alpha                90
_cell_angle_beta                 108.490(2)
_cell_angle_gamma                90
_cell_volume                     4658.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9653
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      79.41

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    2.831
_shelx_estimated_absorpt_T_min   0.765
_shelx_estimated_absorpt_T_max   0.805
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7233
_exptl_absorpt_correction_T_max  0.8408
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            68492
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         79.663
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             9886
_reflns_number_gt                9465
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0493P)²+2.4473P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9886
_refine_ls_number_parameters     631
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0355
_refine_ls_R_factor_gt           0.0344
_refine_ls_wR_factor_ref         0.0945
_refine_ls_wR_factor_gt          0.0936
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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
C1 C 0.20828(8) 0.43403(6) 0.02504(7) 0.0164(2) Uani 1 1 d . . . . .
C2 C 0.25475(8) 0.36140(6) 0.03137(7) 0.0168(2) Uani 1 1 d . . . . .
H2A H 0.310137 0.360763 0.081198 0.020 Uiso 1 1 calc R U . . .
H2B H 0.273049 0.353456 -0.019530 0.020 Uiso 1 1 calc R U . . .
C3 C 0.19048(8) 0.30146(6) 0.03935(8) 0.0181(2) Uani 1 1 d . . . . .
C4 C 0.16233(8) 0.31497(7) 0.11846(8) 0.0201(2) Uani 1 1 d . . . . .
H4A H 0.121062 0.276913 0.124416 0.024 Uiso 1 1 calc R U . . .
H4B H 0.216714 0.314431 0.169247 0.024 Uiso 1 1 calc R U . . .
C5 C 0.11450(9) 0.38665(7) 0.11157(9) 0.0220(3) Uani 1 1 d . . . . .
H5 H 0.096328 0.394706 0.163160 0.026 Uiso 1 1 calc R U . . .
C6 C 0.17915(8) 0.44547(6) 0.10400(8) 0.0186(2) Uani 1 1 d . . . . .
H6A H 0.233375 0.445718 0.154942 0.022 Uiso 1 1 calc R U . . .
H6B H 0.148643 0.491873 0.100215 0.022 Uiso 1 1 calc R U . . .
C7 C 0.10512(9) 0.30335(7) -0.03895(8) 0.0242(3) Uani 1 1 d . . . . .
H7A H 0.122346 0.295017 -0.090361 0.029 Uiso 1 1 calc R U . . .
H7B H 0.063005 0.265288 -0.034853 0.029 Uiso 1 1 calc R U . . .
C8 C 0.05770(9) 0.37521(7) -0.04551(9) 0.0260(3) Uani 1 1 d . . . . .
H8 H 0.002405 0.375711 -0.096476 0.031 Uiso 1 1 calc R U . . .
C9 C 0.12315(9) 0.43358(7) -0.05353(8) 0.0227(3) Uani 1 1 d . . . . .
H9A H 0.092536 0.480090 -0.059415 0.027 Uiso 1 1 calc R U . . .
H9B H 0.140931 0.425320 -0.104655 0.027 Uiso 1 1 calc R U . . .
C10 C 0.03024(9) 0.38758(8) 0.03357(10) 0.0280(3) Uani 1 1 d . . . . .
H10A H -0.000830 0.433774 0.029389 0.034 Uiso 1 1 calc R U . . .
H10B H -0.012350 0.350137 0.038369 0.034 Uiso 1 1 calc R U . . .
C11 C 0.26994(8) 0.49389(6) 0.01342(8) 0.0187(2) Uani 1 1 d . . . . .
H11A H 0.284196 0.485568 -0.039519 0.022 Uiso 1 1 calc R U . . .
H11B H 0.236437 0.539144 0.007196 0.022 Uiso 1 1 calc R U . . .
C12 C 0.35582(8) 0.54330(6) 0.15280(8) 0.0177(2) Uani 1 1 d . . . . .
C13 C 0.43824(8) 0.54069(6) 0.22780(8) 0.0173(2) Uani 1 1 d . . . . .
C14 C 0.43719(9) 0.56977(6) 0.30323(8) 0.0197(2) Uani 1 1 d . . . . .
H14 H 0.382998 0.590198 0.307475 0.024 Uiso 1 1 calc R U . . .
C15 C 0.51594(9) 0.56930(6) 0.37380(8) 0.0206(2) Uani 1 1 d . . . . .
H15 H 0.514095 0.587818 0.426094 0.025 Uiso 1 1 calc R U . . .
C16 C 0.59604(9) 0.54210(6) 0.36764(8) 0.0186(2) Uani 1 1 d . . . . .
C17 C 0.67949(9) 0.54330(7) 0.44185(8) 0.0213(2) Uani 1 1 d . . . . .
C18 C 0.76446(9) 0.48868(7) 0.35512(8) 0.0207(2) Uani 1 1 d . . . . .
C19 C 0.67978(8) 0.48550(6) 0.28241(8) 0.0184(2) Uani 1 1 d . . . . .
C20 C 0.68052(9) 0.45587(7) 0.20718(8) 0.0207(2) Uani 1 1 d . . . . .
H20 H 0.735800 0.439027 0.201413 0.025 Uiso 1 1 calc R U . . .
C21 C 0.59972(9) 0.45050(7) 0.13894(8) 0.0194(2) Uani 1 1 d . . . . .
H21 H 0.600393 0.428605 0.087949 0.023 Uiso 1 1 calc R U . . .
C22 C 0.51953(8) 0.47682(6) 0.14562(8) 0.0173(2) Uani 1 1 d . . . . .
C23 C 0.43392(8) 0.46898(6) 0.07470(8) 0.0176(2) Uani 1 1 d . . . . .
C24 C 0.51830(8) 0.50965(6) 0.22125(8) 0.0166(2) Uani 1 1 d . . . . .
C25 C 0.59825(8) 0.51220(6) 0.29088(8) 0.0172(2) Uani 1 1 d . . . . .
C26 C 0.84007(9) 0.50911(7) 0.50668(8) 0.0229(3) Uani 1 1 d . . . . .
H26A H 0.840129 0.550174 0.543467 0.028 Uiso 1 1 calc R U . . .
H26B H 0.893487 0.513687 0.486947 0.028 Uiso 1 1 calc R U . . .
C27 C 0.85016(8) 0.44111(7) 0.55947(8) 0.0203(2) Uani 1 1 d . . . . .
C28 C 0.83067(8) 0.37434(6) 0.50401(8) 0.0185(2) Uani 1 1 d . . . . .
H28A H 0.767279 0.375673 0.465853 0.022 Uiso 1 1 calc R U . . .
H28B H 0.871206 0.373352 0.468752 0.022 Uiso 1 1 calc R U . . .
C29 C 0.84536(8) 0.30710(7) 0.55838(8) 0.0190(2) Uani 1 1 d . . . . .
C30 C 0.78414(9) 0.30945(7) 0.61474(8) 0.0216(3) Uani 1 1 d . . . . .
H30A H 0.719771 0.310040 0.578955 0.026 Uiso 1 1 calc R U . . .
H30B H 0.794289 0.266542 0.650496 0.026 Uiso 1 1 calc R U . . .
C31 C 0.80460(10) 0.37535(7) 0.67095(8) 0.0261(3) Uani 1 1 d . . . . .
H31 H 0.763957 0.376206 0.706865 0.031 Uiso 1 1 calc R U . . .
C32 C 0.78765(9) 0.44156(7) 0.61503(8) 0.0230(3) Uani 1 1 d . . . . .
H32A H 0.799565 0.484421 0.650924 0.028 Uiso 1 1 calc R U . . .
H32B H 0.723499 0.442720 0.578709 0.028 Uiso 1 1 calc R U . . .
C33 C 0.94961(9) 0.43829(8) 0.61760(9) 0.0274(3) Uani 1 1 d . . . . .
H33A H 0.990684 0.438143 0.582852 0.033 Uiso 1 1 calc R U . . .
H33B H 0.963240 0.480787 0.654076 0.033 Uiso 1 1 calc R U . . .
C34 C 0.96585(10) 0.37173(8) 0.67263(9) 0.0297(3) Uani 1 1 d . . . . .
H34 H 1.030552 0.370360 0.709563 0.036 Uiso 1 1 calc R U . . .
C35 C 0.94510(9) 0.30603(8) 0.61591(9) 0.0260(3) Uani 1 1 d . . . . .
H35A H 0.956384 0.262902 0.651337 0.031 Uiso 1 1 calc R U . . .
H35B H 0.985741 0.304885 0.580756 0.031 Uiso 1 1 calc R U . . .
C36 C 0.90370(11) 0.37336(8) 0.72764(9) 0.0325(3) Uani 1 1 d . . . . .
H36A H 0.917273 0.415647 0.764472 0.039 Uiso 1 1 calc R U . . .
H36B H 0.914305 0.330837 0.764056 0.039 Uiso 1 1 calc R U . . .
C37 C 0.82914(8) 0.23931(7) 0.50486(8) 0.0203(2) Uani 1 1 d . . . . .
H37A H 0.877715 0.235120 0.478580 0.024 Uiso 1 1 calc R U . . .
H37B H 0.834465 0.198207 0.542839 0.024 Uiso 1 1 calc R U . . .
C38 C 0.66872(8) 0.20003(6) 0.45416(8) 0.0171(2) Uani 1 1 d . . . . .
C39 C 0.58033(8) 0.19748(6) 0.38532(7) 0.0158(2) Uani 1 1 d . . . . .
C40 C 0.50480(8) 0.16863(6) 0.39930(8) 0.0172(2) Uani 1 1 d . . . . .
H40 H 0.509415 0.150049 0.453344 0.021 Uiso 1 1 calc R U . . .
C41 C 0.42094(8) 0.16649(6) 0.33420(8) 0.0176(2) Uani 1 1 d . . . . .
H41 H 0.369217 0.147240 0.344896 0.021 Uiso 1 1 calc R U . . .
C42 C 0.41358(8) 0.19225(6) 0.25487(8) 0.0167(2) Uani 1 1 d . . . . .
C43 C 0.32473(9) 0.19083(6) 0.18638(8) 0.0194(2) Uani 1 1 d . . . . .
C44 C 0.39939(9) 0.23944(6) 0.08741(8) 0.0189(2) Uani 1 1 d . . . . .
C45 C 0.48602(8) 0.24404(6) 0.15735(8) 0.0177(2) Uani 1 1 d . . . . .
C46 C 0.56193(9) 0.27092(7) 0.14243(8) 0.0206(2) Uani 1 1 d . . . . .
H46 H 0.558442 0.286057 0.087254 0.025 Uiso 1 1 calc R U . . .
C47 C 0.64432(9) 0.27603(7) 0.20836(8) 0.0204(2) Uani 1 1 d . . . . .
H47 H 0.695915 0.295836 0.197982 0.024 Uiso 1 1 calc R U . . .
C48 C 0.65070(8) 0.25243(6) 0.28808(8) 0.0175(2) Uani 1 1 d . . . . .
C49 C 0.73868(8) 0.25666(7) 0.35653(8) 0.0192(2) Uani 1 1 d . . . . .
C50 C 0.57409(8) 0.22409(6) 0.30451(7) 0.0157(2) Uani 1 1 d . . . . .
C51 C 0.49059(8) 0.22066(6) 0.23895(7) 0.0161(2) Uani 1 1 d . . . . .
C52 C 0.23359(9) 0.22805(7) 0.04179(8) 0.0211(2) Uani 1 1 d . . . . .
H52A H 0.191633 0.191877 0.050917 0.025 Uiso 1 1 calc R U . . .
H52B H 0.241866 0.218501 -0.013582 0.025 Uiso 1 1 calc R U . . .
N1 N 0.35597(7) 0.50067(5) 0.08384(6) 0.0170(2) Uani 1 1 d . . . . .
N2 N 0.75699(7) 0.51193(6) 0.43251(7) 0.0205(2) Uani 1 1 d . . . . .
N3 N 0.74036(7) 0.23544(5) 0.43741(6) 0.0177(2) Uani 1 1 d . . . . .
N4 N 0.32218(7) 0.22130(5) 0.10877(6) 0.0189(2) Uani 1 1 d . . . . .
O1 O 0.29076(6) 0.57980(5) 0.15057(6) 0.02164(19) Uani 1 1 d . . . . .
O2 O 0.68112(7) 0.57001(5) 0.50875(6) 0.0285(2) Uani 1 1 d . . . . .
O3 O 0.83716(6) 0.47057(6) 0.34928(6) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.43053(6) 0.43642(5) 0.01091(6) 0.02244(19) Uani 1 1 d . . . . .
O5 O 0.67889(6) 0.17308(5) 0.52297(6) 0.02165(19) Uani 1 1 d . . . . .
O6 O 0.25736(6) 0.16489(5) 0.19613(6) 0.0269(2) Uani 1 1 d . . . . .
O7 O 0.39482(7) 0.25208(5) 0.01465(6) 0.02405(19) Uani 1 1 d . . . . .
O8 O 0.80681(6) 0.27829(6) 0.34364(6) 0.0268(2) Uani 1 1 d . . . . .
C53 C 0.43691(10) 0.14220(9) -0.11010(9) 0.0332(3) Uani 1 1 d . . . . .
H53A H 0.403693 0.111071 -0.082350 0.040 Uiso 1 1 calc R U . . .
H53B H 0.423198 0.191812 -0.099586 0.040 Uiso 1 1 calc R U . . .
Cl1 Cl 0.39854(3) 0.12603(2) -0.21957(2) 0.03276(9) Uani 1 1 d . . . . .
Cl2 Cl 0.55505(2) 0.12719(2) -0.06464(2) 0.03284(9) Uani 1 1 d . . . . .
C54 C 0.95810(12) 0.36085(10) 0.29352(11) 0.0384(4) Uani 1 1 d . . . . .
H54A H 0.945284 0.392752 0.335346 0.046 Uiso 1 1 calc R U . . .
H54B H 0.928944 0.314747 0.296113 0.046 Uiso 1 1 calc R U . . .
Cl3 Cl 0.91140(3) 0.39706(3) 0.19184(3) 0.05070(13) Uani 1 1 d . . . . .
Cl4 Cl 1.07595(3) 0.34878(2) 0.31977(3) 0.04263(11) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.5352(16) . ?
C1 C6 1.5396(16) . ?
C1 C2 1.5398(16) . ?
C1 C9 1.5406(16) . ?
C2 C3 1.5446(16) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C52 1.5364(17) . ?
C3 C4 1.5394(17) . ?
C3 C7 1.5404(16) . ?
C4 C5 1.5329(18) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C10 1.5271(19) . ?
C5 C6 1.5312(17) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.5333(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.529(2) . ?
C8 C9 1.5359(19) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.4805(15) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.2155(15) . ?
C12 N1 1.4066(15) . ?
C12 C13 1.4820(17) . ?
C13 C14 1.3795(17) . ?
C13 C24 1.4120(16) . ?
C14 C15 1.4049(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.3813(18) . ?
C15 H15 0.9500 . ?
C16 C25 1.4116(17) . ?
C16 C17 1.4836(18) . ?
C17 O2 1.2191(16) . ?
C17 N2 1.3957(16) . ?
C18 O3 1.2145(16) . ?
C18 N2 1.4047(16) . ?
C18 C19 1.4827(17) . ?
C19 C20 1.3792(18) . ?
C19 C25 1.4130(17) . ?
C20 C21 1.4071(18) . ?
C20 H20 0.9500 . ?
C21 C22 1.3798(17) . ?
C21 H21 0.9500 . ?
C22 C24 1.4130(17) . ?
C22 C23 1.4825(17) . ?
C23 O4 1.2171(15) . ?
C23 N1 1.4034(15) . ?
C24 C25 1.4085(17) . ?
C26 N2 1.4805(16) . ?
C26 C27 1.5387(18) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C28 1.5383(17) . ?
C27 C32 1.5424(18) . ?
C27 C33 1.5443(17) . ?
C28 C29 1.5369(17) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.5372(17) . ?
C29 C37 1.5372(18) . ?
C29 C35 1.5442(17) . ?
C30 C31 1.5318(19) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.532(2) . ?
C31 C32 1.5340(19) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.532(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.531(2) . ?
C34 C35 1.533(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N3 1.4813(15) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.2209(15) . ?
C38 N3 1.4021(15) . ?
C38 C39 1.4872(17) . ?
C39 C40 1.3804(16) . ?
C39 C50 1.4147(16) . ?
C40 C41 1.4091(17) . ?
C40 H40 0.9500 . ?
C41 C42 1.3821(17) . ?
C41 H41 0.9500 . ?
C42 C51 1.4128(17) . ?
C42 C43 1.4887(17) . ?
C43 O6 1.2136(16) . ?
C43 N4 1.4077(16) . ?
C44 O7 1.2184(15) . ?
C44 N4 1.3996(16) . ?
C44 C45 1.4796(17) . ?
C45 C46 1.3787(17) . ?
C45 C51 1.4132(16) . ?
C46 C47 1.4031(18) . ?
C46 H46 0.9500 . ?
C47 C48 1.3778(17) . ?
C47 H47 0.9500 . ?
C48 C50 1.4106(16) . ?
C48 C49 1.4810(17) . ?
C49 O8 1.2170(15) . ?
C49 N3 1.4016(16) . ?
C50 C51 1.4098(17) . ?
C52 N4 1.4794(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 Cl1 1.7610(15) . ?
C53 Cl2 1.7743(16) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 Cl4 1.7589(17) . ?
C54 Cl3 1.7602(18) . ?
C54 H54A 0.9900 . ?
C54 H54B 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
C11 C1 C6 111.72(10) . . ?
C11 C1 C2 111.59(10) . . ?
C6 C1 C2 109.01(9) . . ?
C11 C1 C9 107.39(10) . . ?
C6 C1 C9 108.88(10) . . ?
C2 C1 C9 108.14(10) . . ?
C1 C2 C3 110.98(10) . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
C3 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C52 C3 C4 111.57(10) . . ?
C52 C3 C7 107.14(10) . . ?
C4 C3 C7 108.77(10) . . ?
C52 C3 C2 112.11(10) . . ?
C4 C3 C2 108.68(10) . . ?
C7 C3 C2 108.47(10) . . ?
C5 C4 C3 110.22(10) . . ?
C5 C4 H4A 109.6 . . ?
C3 C4 H4A 109.6 . . ?
C5 C4 H4B 109.6 . . ?
C3 C4 H4B 109.6 . . ?
H4A C4 H4B 108.1 . . ?
C10 C5 C6 109.23(11) . . ?
C10 C5 C4 109.80(11) . . ?
C6 C5 C4 109.44(10) . . ?
C10 C5 H5 109.5 . . ?
C6 C5 H5 109.5 . . ?
C4 C5 H5 109.5 . . ?
C5 C6 C1 110.37(10) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C3 110.29(10) . . ?
C8 C7 H7A 109.6 . . ?
C3 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C3 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C7 109.48(11) . . ?
C10 C8 C9 109.85(11) . . ?
C7 C8 C9 109.03(11) . . ?
C10 C8 H8 109.5 . . ?
C7 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C8 C9 C1 110.12(10) . . ?
C8 C9 H9A 109.6 . . ?
C1 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C1 C9 H9B 109.6 . . ?
H9A C9 H9B 108.2 . . ?
C5 C10 C8 109.64(11) . . ?
C5 C10 H10A 109.7 . . ?
C8 C10 H10A 109.7 . . ?
C5 C10 H10B 109.7 . . ?
C8 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C1 113.99(9) . . ?
N1 C11 H11A 108.8 . . ?
C1 C11 H11A 108.8 . . ?
N1 C11 H11B 108.8 . . ?
C1 C11 H11B 108.8 . . ?
H11A C11 H11B 107.6 . . ?
O1 C12 N1 121.19(11) . . ?
O1 C12 C13 122.22(11) . . ?
N1 C12 C13 116.59(10) . . ?
C14 C13 C24 120.18(12) . . ?
C14 C13 C12 120.09(11) . . ?
C24 C13 C12 119.72(11) . . ?
C13 C14 C15 120.27(11) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16 C15 C14 120.44(11) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C25 119.94(12) . . ?
C15 C16 C17 120.17(11) . . ?
C25 C16 C17 119.88(11) . . ?
O2 C17 N2 120.72(12) . . ?
O2 C17 C16 122.05(12) . . ?
N2 C17 C16 117.23(11) . . ?
O3 C18 N2 120.87(12) . . ?
O3 C18 C19 122.03(12) . . ?
N2 C18 C19 117.08(11) . . ?
C20 C19 C25 120.22(12) . . ?
C20 C19 C18 120.06(11) . . ?
C25 C19 C18 119.71(11) . . ?
C19 C20 C21 120.28(11) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.41(11) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C24 119.98(11) . . ?
C21 C22 C23 120.32(11) . . ?
C24 C22 C23 119.67(11) . . ?
O4 C23 N1 120.80(11) . . ?
O4 C23 C22 121.93(11) . . ?
N1 C23 C22 117.27(10) . . ?
C25 C24 C13 119.40(11) . . ?
C25 C24 C22 119.65(11) . . ?
C13 C24 C22 120.95(11) . . ?
C24 C25 C16 119.63(11) . . ?
C24 C25 C19 119.35(11) . . ?
C16 C25 C19 121.01(12) . . ?
N2 C26 C27 114.40(10) . . ?
N2 C26 H26A 108.7 . . ?
C27 C26 H26A 108.7 . . ?
N2 C26 H26B 108.7 . . ?
C27 C26 H26B 108.7 . . ?
H26A C26 H26B 107.6 . . ?
C28 C27 C26 112.09(10) . . ?
C28 C27 C32 108.99(10) . . ?
C26 C27 C32 111.78(11) . . ?
C28 C27 C33 108.49(10) . . ?
C26 C27 C33 106.80(10) . . ?
C32 C27 C33 108.57(11) . . ?
C29 C28 C27 111.05(10) . . ?
C29 C28 H28A 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C29 C28 H28B 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
C28 C29 C30 109.46(10) . . ?
C28 C29 C37 112.33(10) . . ?
C30 C29 C37 111.16(10) . . ?
C28 C29 C35 108.08(10) . . ?
C30 C29 C35 108.32(10) . . ?
C37 C29 C35 107.35(10) . . ?
C31 C30 C29 110.51(11) . . ?
C31 C30 H30A 109.5 . . ?
C29 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
C30 C31 C36 109.35(11) . . ?
C30 C31 C32 109.18(11) . . ?
C36 C31 C32 109.95(12) . . ?
C30 C31 H31 109.4 . . ?
C36 C31 H31 109.4 . . ?
C32 C31 H31 109.4 . . ?
C31 C32 C27 110.04(11) . . ?
C31 C32 H32A 109.7 . . ?
C27 C32 H32A 109.7 . . ?
C31 C32 H32B 109.7 . . ?
C27 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C34 C33 C27 110.33(11) . . ?
C34 C33 H33A 109.6 . . ?
C27 C33 H33A 109.6 . . ?
C34 C33 H33B 109.6 . . ?
C27 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?
C36 C34 C33 109.17(12) . . ?
C36 C34 C35 109.76(12) . . ?
C33 C34 C35 109.43(12) . . ?
C36 C34 H34 109.5 . . ?
C33 C34 H34 109.5 . . ?
C35 C34 H34 109.5 . . ?
C34 C35 C29 110.30(11) . . ?
C34 C35 H35A 109.6 . . ?
C29 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C29 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C34 C36 C31 109.42(11) . . ?
C34 C36 H36A 109.8 . . ?
C31 C36 H36A 109.8 . . ?
C34 C36 H36B 109.8 . . ?
C31 C36 H36B 109.8 . . ?
H36A C36 H36B 108.2 . . ?
N3 C37 C29 115.15(10) . . ?
N3 C37 H37A 108.5 . . ?
C29 C37 H37A 108.5 . . ?
N3 C37 H37B 108.5 . . ?
C29 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
O5 C38 N3 120.89(11) . . ?
O5 C38 C39 121.77(11) . . ?
N3 C38 C39 117.34(10) . . ?
C40 C39 C50 119.83(11) . . ?
C40 C39 C38 120.62(11) . . ?
C50 C39 C38 119.55(10) . . ?
C39 C40 C41 120.65(11) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.31(11) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C51 119.81(11) . . ?
C41 C42 C43 120.33(11) . . ?
C51 C42 C43 119.86(11) . . ?
O6 C43 N4 121.03(12) . . ?
O6 C43 C42 122.31(11) . . ?
N4 C43 C42 116.65(11) . . ?
O7 C44 N4 121.27(12) . . ?
O7 C44 C45 121.78(11) . . ?
N4 C44 C45 116.94(10) . . ?
C46 C45 C51 120.38(12) . . ?
C46 C45 C44 119.76(11) . . ?
C51 C45 C44 119.86(11) . . ?
C45 C46 C47 120.30(11) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 H46 119.8 . . ?
C48 C47 C46 120.29(11) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C50 120.31(12) . . ?
C47 C48 C49 119.63(11) . . ?
C50 C48 C49 120.06(11) . . ?
O8 C49 N3 121.04(12) . . ?
O8 C49 C48 121.64(11) . . ?
N3 C49 C48 117.32(10) . . ?
C51 C50 C48 119.54(11) . . ?
C51 C50 C39 119.49(11) . . ?
C48 C50 C39 120.95(11) . . ?
C50 C51 C42 119.89(11) . . ?
C50 C51 C45 119.15(11) . . ?
C42 C51 C45 120.94(11) . . ?
N4 C52 C3 113.07(10) . . ?
N4 C52 H52A 109.0 . . ?
C3 C52 H52A 109.0 . . ?
N4 C52 H52B 109.0 . . ?
C3 C52 H52B 109.0 . . ?
H52A C52 H52B 107.8 . . ?
C23 N1 C12 124.04(10) . . ?
C23 N1 C11 118.08(10) . . ?
C12 N1 C11 117.68(10) . . ?
C17 N2 C18 124.22(11) . . ?
C17 N2 C26 118.49(11) . . ?
C18 N2 C26 116.99(10) . . ?
C49 N3 C38 123.78(10) . . ?
C49 N3 C37 116.55(10) . . ?
C38 N3 C37 118.67(10) . . ?
C44 N4 C43 124.01(10) . . ?
C44 N4 C52 117.03(10) . . ?
C43 N4 C52 118.64(10) . . ?
Cl1 C53 Cl2 112.36(8) . . ?
Cl1 C53 H53A 109.1 . . ?
Cl2 C53 H53A 109.1 . . ?
Cl1 C53 H53B 109.1 . . ?
Cl2 C53 H53B 109.1 . . ?
H53A C53 H53B 107.9 . . ?
Cl4 C54 Cl3 111.68(8) . . ?
Cl4 C54 H54A 109.3 . . ?
Cl3 C54 H54A 109.3 . . ?
Cl4 C54 H54B 109.3 . . ?
Cl3 C54 H54B 109.3 . . ?
H54A C54 H54B 107.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 -177.66(9) . . . . ?
C6 C1 C2 C3 58.47(12) . . . . ?
C9 C1 C2 C3 -59.76(12) . . . . ?
C1 C2 C3 C52 177.44(10) . . . . ?
C1 C2 C3 C4 -58.76(12) . . . . ?
C1 C2 C3 C7 59.34(13) . . . . ?
C52 C3 C4 C5 -176.61(10) . . . . ?
C7 C3 C4 C5 -58.63(13) . . . . ?
C2 C3 C4 C5 59.27(13) . . . . ?
C3 C4 C5 C10 59.59(13) . . . . ?
C3 C4 C5 C6 -60.30(13) . . . . ?
C10 C5 C6 C1 -60.34(13) . . . . ?
C4 C5 C6 C1 59.89(13) . . . . ?
C11 C1 C6 C5 177.52(10) . . . . ?
C2 C1 C6 C5 -58.68(13) . . . . ?
C9 C1 C6 C5 59.09(13) . . . . ?
C52 C3 C7 C8 179.65(11) . . . . ?
C4 C3 C7 C8 58.91(14) . . . . ?
C2 C3 C7 C8 -59.13(14) . . . . ?
C3 C7 C8 C10 -59.87(14) . . . . ?
C3 C7 C8 C9 60.33(14) . . . . ?
C10 C8 C9 C1 59.11(14) . . . . ?
C7 C8 C9 C1 -60.87(14) . . . . ?
C11 C1 C9 C8 -179.32(11) . . . . ?
C6 C1 C9 C8 -58.20(13) . . . . ?
C2 C1 C9 C8 60.12(13) . . . . ?
C6 C5 C10 C8 60.24(14) . . . . ?
C4 C5 C10 C8 -59.78(14) . . . . ?
C7 C8 C10 C5 59.82(14) . . . . ?
C9 C8 C10 C5 -59.88(14) . . . . ?
C6 C1 C11 N1 61.42(13) . . . . ?
C2 C1 C11 N1 -60.90(13) . . . . ?
C9 C1 C11 N1 -179.25(10) . . . . ?
O1 C12 C13 C14 11.87(18) . . . . ?
N1 C12 C13 C14 -167.56(11) . . . . ?
O1 C12 C13 C24 -166.82(11) . . . . ?
N1 C12 C13 C24 13.76(16) . . . . ?
C24 C13 C14 C15 0.60(18) . . . . ?
C12 C13 C14 C15 -178.09(11) . . . . ?
C13 C14 C15 C16 2.37(18) . . . . ?
C14 C15 C16 C25 -2.30(18) . . . . ?
C14 C15 C16 C17 178.56(11) . . . . ?
C15 C16 C17 O2 -2.55(19) . . . . ?
C25 C16 C17 O2 178.31(12) . . . . ?
C15 C16 C17 N2 177.02(11) . . . . ?
C25 C16 C17 N2 -2.13(17) . . . . ?
O3 C18 C19 C20 5.51(19) . . . . ?
N2 C18 C19 C20 -172.84(11) . . . . ?
O3 C18 C19 C25 -175.20(12) . . . . ?
N2 C18 C19 C25 6.45(17) . . . . ?
C25 C19 C20 C21 -1.50(18) . . . . ?
C18 C19 C20 C21 177.78(11) . . . . ?
C19 C20 C21 C22 2.09(19) . . . . ?
C20 C21 C22 C24 0.23(18) . . . . ?
C20 C21 C22 C23 -177.95(11) . . . . ?
C21 C22 C23 O4 3.82(18) . . . . ?
C24 C22 C23 O4 -174.37(11) . . . . ?
C21 C22 C23 N1 -176.29(11) . . . . ?
C24 C22 C23 N1 5.53(16) . . . . ?
C14 C13 C24 C25 -3.56(17) . . . . ?
C12 C13 C24 C25 175.13(10) . . . . ?
C14 C13 C24 C22 177.15(11) . . . . ?
C12 C13 C24 C22 -4.16(17) . . . . ?
C21 C22 C24 C25 -3.09(17) . . . . ?
C23 C22 C24 C25 175.10(10) . . . . ?
C21 C22 C24 C13 176.19(11) . . . . ?
C23 C22 C24 C13 -5.62(17) . . . . ?
C13 C24 C25 C16 3.60(17) . . . . ?
C22 C24 C25 C16 -177.10(11) . . . . ?
C13 C24 C25 C19 -175.65(11) . . . . ?
C22 C24 C25 C19 3.65(17) . . . . ?
C15 C16 C25 C24 -0.69(17) . . . . ?
C17 C16 C25 C24 178.45(10) . . . . ?
C15 C16 C25 C19 178.54(11) . . . . ?
C17 C16 C25 C19 -2.31(17) . . . . ?
C20 C19 C25 C24 -1.37(17) . . . . ?
C18 C19 C25 C24 179.35(10) . . . . ?
C20 C19 C25 C16 179.40(11) . . . . ?
C18 C19 C25 C16 0.11(17) . . . . ?
N2 C26 C27 C28 46.33(14) . . . . ?
N2 C26 C27 C32 -76.38(13) . . . . ?
N2 C26 C27 C33 165.01(11) . . . . ?
C26 C27 C28 C29 177.45(10) . . . . ?
C32 C27 C28 C29 -58.28(13) . . . . ?
C33 C27 C28 C29 59.77(13) . . . . ?
C27 C28 C29 C30 57.71(13) . . . . ?
C27 C28 C29 C37 -178.31(10) . . . . ?
C27 C28 C29 C35 -60.07(13) . . . . ?
C28 C29 C30 C31 -58.27(13) . . . . ?
C37 C29 C30 C31 177.06(10) . . . . ?
C35 C29 C30 C31 59.36(13) . . . . ?
C29 C30 C31 C36 -60.49(14) . . . . ?
C29 C30 C31 C32 59.85(14) . . . . ?
C30 C31 C32 C27 -60.43(14) . . . . ?
C36 C31 C32 C27 59.55(14) . . . . ?
C28 C27 C32 C31 59.44(13) . . . . ?
C26 C27 C32 C31 -176.11(10) . . . . ?
C33 C27 C32 C31 -58.56(14) . . . . ?
C28 C27 C33 C34 -58.87(15) . . . . ?
C26 C27 C33 C34 -179.87(11) . . . . ?
C32 C27 C33 C34 59.45(15) . . . . ?
C27 C33 C34 C36 -60.62(15) . . . . ?
C27 C33 C34 C35 59.52(15) . . . . ?
C36 C34 C35 C29 59.73(15) . . . . ?
C33 C34 C35 C29 -60.05(15) . . . . ?
C28 C29 C35 C34 59.69(14) . . . . ?
C30 C29 C35 C34 -58.82(14) . . . . ?
C37 C29 C35 C34 -178.94(11) . . . . ?
C33 C34 C36 C31 60.22(15) . . . . ?
C35 C34 C36 C31 -59.72(15) . . . . ?
C30 C31 C36 C34 59.87(15) . . . . ?
C32 C31 C36 C34 -60.00(15) . . . . ?
C28 C29 C37 N3 -53.49(13) . . . . ?
C30 C29 C37 N3 69.54(13) . . . . ?
C35 C29 C37 N3 -172.17(10) . . . . ?
O5 C38 C39 C40 4.63(18) . . . . ?
N3 C38 C39 C40 -174.71(10) . . . . ?
O5 C38 C39 C50 -174.56(11) . . . . ?
N3 C38 C39 C50 6.10(16) . . . . ?
C50 C39 C40 C41 -1.09(17) . . . . ?
C38 C39 C40 C41 179.72(10) . . . . ?
C39 C40 C41 C42 1.09(17) . . . . ?
C40 C41 C42 C51 0.20(17) . . . . ?
C40 C41 C42 C43 -179.21(10) . . . . ?
C41 C42 C43 O6 -3.07(18) . . . . ?
C51 C42 C43 O6 177.52(12) . . . . ?
C41 C42 C43 N4 176.92(11) . . . . ?
C51 C42 C43 N4 -2.48(16) . . . . ?
O7 C44 C45 C46 7.54(18) . . . . ?
N4 C44 C45 C46 -171.14(11) . . . . ?
O7 C44 C45 C51 -172.25(11) . . . . ?
N4 C44 C45 C51 9.07(16) . . . . ?
C51 C45 C46 C47 -0.67(18) . . . . ?
C44 C45 C46 C47 179.55(11) . . . . ?
C45 C46 C47 C48 1.78(19) . . . . ?
C46 C47 C48 C50 -1.13(18) . . . . ?
C46 C47 C48 C49 178.58(11) . . . . ?
C47 C48 C49 O8 -2.58(18) . . . . ?
C50 C48 C49 O8 177.13(12) . . . . ?
C47 C48 C49 N3 176.70(11) . . . . ?
C50 C48 C49 N3 -3.58(17) . . . . ?
C47 C48 C50 C51 -0.59(17) . . . . ?
C49 C48 C50 C51 179.69(10) . . . . ?
C47 C48 C50 C39 177.86(11) . . . . ?
C49 C48 C50 C39 -1.86(17) . . . . ?
C40 C39 C50 C51 -0.16(17) . . . . ?
C38 C39 C50 C51 179.03(10) . . . . ?
C40 C39 C50 C48 -178.61(11) . . . . ?
C38 C39 C50 C48 0.58(17) . . . . ?
C48 C50 C51 C42 179.90(10) . . . . ?
C39 C50 C51 C42 1.43(16) . . . . ?
C48 C50 C51 C45 1.67(16) . . . . ?
C39 C50 C51 C45 -176.80(10) . . . . ?
C41 C42 C51 C50 -1.44(17) . . . . ?
C43 C42 C51 C50 177.97(10) . . . . ?
C41 C42 C51 C45 176.76(11) . . . . ?
C43 C42 C51 C45 -3.83(17) . . . . ?
C46 C45 C51 C50 -1.05(17) . . . . ?
C44 C45 C51 C50 178.74(10) . . . . ?
C46 C45 C51 C42 -179.26(11) . . . . ?
C44 C45 C51 C42 0.53(17) . . . . ?
C4 C3 C52 N4 -67.40(13) . . . . ?
C7 C3 C52 N4 173.65(10) . . . . ?
C2 C3 C52 N4 54.76(14) . . . . ?
O4 C23 N1 C12 -175.22(11) . . . . ?
C22 C23 N1 C12 4.89(16) . . . . ?
O4 C23 N1 C11 -0.56(17) . . . . ?
C22 C23 N1 C11 179.54(10) . . . . ?
O1 C12 N1 C23 166.27(11) . . . . ?
C13 C12 N1 C23 -14.29(16) . . . . ?
O1 C12 N1 C11 -8.40(16) . . . . ?
C13 C12 N1 C11 171.03(10) . . . . ?
C1 C11 N1 C23 97.36(12) . . . . ?
C1 C11 N1 C12 -87.65(13) . . . . ?
O2 C17 N2 C18 -171.00(12) . . . . ?
C16 C17 N2 C18 9.43(18) . . . . ?
O2 C17 N2 C26 2.58(18) . . . . ?
C16 C17 N2 C26 -176.99(10) . . . . ?
O3 C18 N2 C17 170.08(12) . . . . ?
C19 C18 N2 C17 -11.55(18) . . . . ?
O3 C18 N2 C26 -3.60(18) . . . . ?
C19 C18 N2 C26 174.78(10) . . . . ?
C27 C26 N2 C17 92.06(14) . . . . ?
C27 C26 N2 C18 -93.89(13) . . . . ?
O8 C49 N3 C38 -169.72(12) . . . . ?
C48 C49 N3 C38 10.99(17) . . . . ?
O8 C49 N3 C37 -1.34(17) . . . . ?
C48 C49 N3 C37 179.37(10) . . . . ?
O5 C38 N3 C49 168.42(11) . . . . ?
C39 C38 N3 C49 -12.23(17) . . . . ?
O5 C38 N3 C37 0.27(17) . . . . ?
C39 C38 N3 C37 179.62(10) . . . . ?
C29 C37 N3 C49 95.77(13) . . . . ?
C29 C37 N3 C38 -95.23(13) . . . . ?
O7 C44 N4 C43 164.98(11) . . . . ?
C45 C44 N4 C43 -16.33(17) . . . . ?
O7 C44 N4 C52 -8.46(17) . . . . ?
C45 C44 N4 C52 170.23(10) . . . . ?
O6 C43 N4 C44 -166.92(12) . . . . ?
C42 C43 N4 C44 13.08(17) . . . . ?
O6 C43 N4 C52 6.42(17) . . . . ?
C42 C43 N4 C52 -173.58(10) . . . . ?
C3 C52 N4 C44 -89.73(13) . . . . ?
C3 C52 N4 C43 96.46(13) . . . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.045




####################################################################### 
# 
# 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_2a
_database_code_depnum_ccdc_archive 'CCDC 2224839'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

# start vrf
_vrf_PLAT029_2a                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.934
RESPONSE: This is attributed to low crystallinity. After repeated 
recrystallization and diffraction experiments, this represents 
the best of all.
;
# end vrf

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C77 H84 N4 O13'
_chemical_formula_weight         1273.48

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                   14.9566(14)
_cell_length_b                   14.9948(14)
_cell_length_c                   16.2793(15)
_cell_angle_alpha                64.136(3)
_cell_angle_beta                 79.706(3)
_cell_angle_gamma                76.944(3)
_cell_volume                     3186.9(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9149
_cell_measurement_theta_min      3.05
_cell_measurement_theta_max      79.08

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.327
_exptl_crystal_F_000             1356
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.729
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8608
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            44766
_diffrn_reflns_av_unetI/netI     0.0253
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.046
_diffrn_reflns_theta_max         79.866
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.886
_diffrn_measured_fraction_theta_full 0.934
_diffrn_reflns_Laue_measured_fraction_max 0.886
_diffrn_reflns_Laue_measured_fraction_full 0.934
_diffrn_reflns_point_group_measured_fraction_max 0.886
_diffrn_reflns_point_group_measured_fraction_full 0.934
_reflns_number_total             12318
_reflns_number_gt                11343
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0476P)²+1.9186P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12318
_refine_ls_number_parameters     1175
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0472
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1182
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.026
_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
C1 C 0.72306(9) 0.87182(10) 0.91766(9) 0.0217(3) Uani 1 1 d . . . . .
C2 C 0.65040(9) 0.91295(10) 0.84773(9) 0.0209(3) Uani 1 1 d . . . . .
H2A H 0.634145 0.986838 0.826414 0.025 Uiso 1 1 calc R U . . .
H2B H 0.676569 0.898075 0.793877 0.025 Uiso 1 1 calc R U . . .
C3 C 0.56290(9) 0.86511(10) 0.89116(9) 0.0220(3) Uani 1 1 d . . . . .
C4 C 0.58951(10) 0.75088(10) 0.92369(10) 0.0244(3) Uani 1 1 d . . . . .
H4A H 0.615646 0.734457 0.870665 0.029 Uiso 1 1 calc R U . . .
H4B H 0.533965 0.719019 0.951688 0.029 Uiso 1 1 calc R U . . .
C5 C 0.66066(10) 0.70970(10) 0.99416(10) 0.0260(3) Uani 1 1 d . . . . .
H5 H 0.677399 0.635189 1.014810 0.031 Uiso 1 1 calc R U . . .
C6 C 0.74704(9) 0.75741(10) 0.94994(10) 0.0235(3) Uani 1 1 d . . . . .
H6A H 0.773647 0.740934 0.897032 0.028 Uiso 1 1 calc R U . . .
H6B H 0.793668 0.729861 0.994858 0.028 Uiso 1 1 calc R U . . .
C7 C 0.68085(10) 0.89569(11) 1.00042(10) 0.0259(3) Uani 1 1 d . . . . .
H7A H 0.726752 0.870194 1.045828 0.031 Uiso 1 1 calc R U . . .
H7B H 0.664274 0.969420 0.980263 0.031 Uiso 1 1 calc R U . . .
C8 C 0.59461(10) 0.84705(12) 1.04516(10) 0.0286(3) Uani 1 1 d . . . . .
H8 H 0.567932 0.863313 1.098852 0.034 Uiso 1 1 calc R U . . .
C9 C 0.52326(10) 0.88801(12) 0.97464(10) 0.0289(3) Uani 1 1 d . . . . .
H9A H 0.467382 0.856927 1.003233 0.035 Uiso 1 1 calc R U . . .
H9B H 0.505299 0.961586 0.954862 0.035 Uiso 1 1 calc R U . . .
C10 C 0.62035(11) 0.73337(12) 1.07713(10) 0.0313(3) Uani 1 1 d . . . . .
H10A H 0.565021 0.701489 1.106541 0.038 Uiso 1 1 calc R U . . .
H10B H 0.666269 0.706298 1.122700 0.038 Uiso 1 1 calc R U . . .
C11 C 0.80987(10) 0.92115(12) 0.87791(10) 0.0281(3) Uani 1 1 d . . . . .
H11A H 0.792738 0.993774 0.863646 0.034 Uiso 1 1 calc R U . . .
H11B H 0.854392 0.891390 0.925015 0.034 Uiso 1 1 calc R U . . .
C12 C 0.92440(10) 0.82607(12) 0.80367(10) 0.0295(3) Uani 1 1 d . . . . .
C13 C 0.96141(9) 0.81001(11) 0.71948(10) 0.0264(3) Uani 1 1 d . . . . .
C14 C 1.02483(10) 0.72579(12) 0.72480(10) 0.0303(3) Uani 1 1 d . . . . .
H14 H 1.046722 0.679473 0.782173 0.036 Uiso 1 1 calc R U . . .
C15 C 1.05734(10) 0.70786(11) 0.64621(11) 0.0288(3) Uani 1 1 d . . . . .
H15 H 1.100757 0.649182 0.650912 0.035 Uiso 1 1 calc R U . . .
C16 C 1.02691(9) 0.77463(11) 0.56194(10) 0.0253(3) Uani 1 1 d . . . . .
C17 C 1.06251(10) 0.75525(11) 0.47918(11) 0.0272(3) Uani 1 1 d . . . . .
C18 C 0.97028(10) 0.91690(11) 0.38517(10) 0.0253(3) Uani 1 1 d . . . . .
C19 C 0.93349(9) 0.93329(10) 0.46896(9) 0.0230(3) Uani 1 1 d . . . . .
C20 C 0.87297(9) 1.01925(11) 0.46286(10) 0.0241(3) Uani 1 1 d . . . . .
H20 H 0.853930 1.067436 0.404864 0.029 Uiso 1 1 calc R U . . .
C21 C 0.83893(9) 1.03645(11) 0.54198(10) 0.0241(3) Uani 1 1 d . . . . .
H21 H 0.796632 1.095873 0.537173 0.029 Uiso 1 1 calc R U . . .
C22 C 0.86668(9) 0.96744(11) 0.62652(10) 0.0237(3) Uani 1 1 d . . . . .
C23 C 0.83135(10) 0.98652(11) 0.70938(10) 0.0261(3) Uani 1 1 d . . . . .
C24 C 0.92948(9) 0.87920(11) 0.63403(10) 0.0239(3) Uani 1 1 d . . . . .
C25 C 0.96263(9) 0.86158(10) 0.55492(10) 0.0231(3) Uani 1 1 d . . . . .
C26 C 1.05542(10) 0.80319(12) 0.31461(11) 0.0282(3) Uani 1 1 d . . . . .
H26A H 1.118560 0.763860 0.320016 0.034 Uiso 1 1 calc R U . . .
H26B H 1.057711 0.867697 0.260050 0.034 Uiso 1 1 calc R U . . .
C27 C 0.99159(9) 0.74486(11) 0.29992(10) 0.0250(3) Uani 1 1 d . . . . .
C28 C 0.89202(9) 0.80253(11) 0.28963(10) 0.0232(3) Uani 1 1 d . . . . .
H28A H 0.891965 0.869986 0.238586 0.028 Uiso 1 1 calc R U . . .
H28B H 0.866805 0.811519 0.346551 0.028 Uiso 1 1 calc R U . . .
C29 C 0.83039(9) 0.74524(11) 0.27049(10) 0.0257(3) Uani 1 1 d . . . . .
C30 C 0.83120(11) 0.64151(12) 0.35065(11) 0.0318(3) Uani 1 1 d . . . . .
H30A H 0.806469 0.649436 0.408136 0.038 Uiso 1 1 calc R U . . .
H30B H 0.791331 0.603793 0.340016 0.038 Uiso 1 1 calc R U . . .
C31 C 0.92963(12) 0.58297(12) 0.35989(12) 0.0359(4) Uani 1 1 d . . . . .
H31 H 0.929445 0.514978 0.411618 0.043 Uiso 1 1 calc R U . . .
C32 C 0.98992(11) 0.64085(11) 0.37954(11) 0.0319(3) Uani 1 1 d . . . . .
H32A H 0.964918 0.648539 0.437078 0.038 Uiso 1 1 calc R U . . .
H32B H 1.053422 0.602671 0.387360 0.038 Uiso 1 1 calc R U . . .
C33 C 1.02925(10) 0.73308(13) 0.21044(12) 0.0324(3) Uani 1 1 d . . . . .
H33A H 1.093448 0.696549 0.215453 0.039 Uiso 1 1 calc R U . . .
H33B H 1.029557 0.800245 0.159030 0.039 Uiso 1 1 calc R U . . .
C34 C 0.96922(10) 0.67489(13) 0.19119(12) 0.0334(3) Uani 1 1 d . . . . .
H34 H 0.994569 0.666907 0.133183 0.040 Uiso 1 1 calc R U . . .
C35 C 0.87059(10) 0.73274(12) 0.18167(10) 0.0285(3) Uani 1 1 d . . . . .
H35A H 0.831882 0.695943 0.168357 0.034 Uiso 1 1 calc R U . . .
H35B H 0.870321 0.799733 0.129900 0.034 Uiso 1 1 calc R U . . .
C36 C 0.96821(12) 0.57148(13) 0.27065(14) 0.0405(4) Uani 1 1 d . . . . .
H36A H 1.031618 0.532843 0.276914 0.049 Uiso 1 1 calc R U . . .
H36B H 0.929638 0.533958 0.258107 0.049 Uiso 1 1 calc R U . . .
C37 C 0.73156(10) 0.80470(13) 0.25507(11) 0.0320(3) Uani 1 1 d . . . . .
H37A H 0.734122 0.869143 0.200494 0.038 Uiso 1 1 calc R U . . .
H37B H 0.694704 0.765928 0.242096 0.038 Uiso 1 1 calc R U . . .
C38 C 0.63239(10) 0.75648(13) 0.40080(12) 0.0347(4) Uani 1 1 d . . . . .
C39 C 0.59605(9) 0.77238(11) 0.48522(11) 0.0270(3) Uani 1 1 d . . . . .
C40 C 0.55248(10) 0.70139(11) 0.55790(12) 0.0295(3) Uani 1 1 d . . . . .
H40 H 0.544186 0.642915 0.553112 0.035 Uiso 1 1 calc R U . . .
C41 C 0.52014(9) 0.71455(11) 0.63913(11) 0.0267(3) Uani 1 1 d . . . . .
H41 H 0.490642 0.664745 0.688936 0.032 Uiso 1 1 calc R U . . .
C42 C 0.53103(9) 0.79931(10) 0.64685(10) 0.0225(3) Uani 1 1 d . . . . .
C43 C 0.49667(9) 0.81301(10) 0.73246(10) 0.0234(3) Uani 1 1 d . . . . .
C44 C 0.54966(9) 0.97758(10) 0.66258(9) 0.0226(3) Uani 1 1 d . . . . .
C45 C 0.58555(9) 0.96163(10) 0.57829(9) 0.0212(3) Uani 1 1 d . . . . .
C46 C 0.62686(9) 1.03409(10) 0.50442(10) 0.0229(3) Uani 1 1 d . . . . .
H46 H 0.632891 1.093920 0.508126 0.028 Uiso 1 1 calc R U . . .
C47 C 0.66009(9) 1.02003(11) 0.42369(10) 0.0240(3) Uani 1 1 d . . . . .
H47 H 0.688443 1.070316 0.373244 0.029 Uiso 1 1 calc R U . . .
C48 C 0.65166(9) 0.93383(11) 0.41757(10) 0.0233(3) Uani 1 1 d . . . . .
C49 C 0.68834(9) 0.91897(12) 0.33248(10) 0.0272(3) Uani 1 1 d . . . . .
C50 C 0.60847(9) 0.85930(10) 0.49183(10) 0.0228(3) Uani 1 1 d . . . . .
C51 C 0.57571(9) 0.87306(10) 0.57289(9) 0.0212(3) Uani 1 1 d . . . . .
C52 C 0.48708(10) 0.90907(11) 0.82463(9) 0.0251(3) Uani 1 1 d . . . . .
H52A H 0.432789 0.875740 0.855492 0.030 Uiso 1 1 calc R U . . .
H52B H 0.467961 0.981511 0.810563 0.030 Uiso 1 1 calc R U . . .
N1 N 0.85518(8) 0.90899(9) 0.79421(8) 0.0264(3) Uani 1 1 d . . . . .
N2 N 1.02588(8) 0.82413(9) 0.39672(8) 0.0254(3) Uani 1 1 d . . . . .
N3 N 0.68468(8) 0.82594(11) 0.33393(9) 0.0297(3) Uani 1 1 d . . . . .
N4 N 0.51542(8) 0.89741(9) 0.73769(8) 0.0224(2) Uani 1 1 d . . . . .
O1 O 0.95070(7) 0.76768(10) 0.87853(7) 0.0385(3) Uani 1 1 d . . . . .
O2 O 1.12034(7) 0.68279(8) 0.48236(8) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.95403(8) 0.98061(8) 0.30875(7) 0.0313(2) Uani 1 1 d . . . . .
O4 O 0.78281(8) 1.06455(8) 0.70502(7) 0.0329(2) Uani 1 1 d . . . . .
O5 O 0.61970(9) 0.68544(11) 0.39014(11) 0.0528(4) Uani 1 1 d . . . . .
O6 O 0.45459(7) 0.75331(8) 0.79625(7) 0.0318(2) Uani 1 1 d . . . . .
O7 O 0.54927(8) 1.05609(7) 0.66736(7) 0.0299(2) Uani 1 1 d . . . . .
O8 O 0.72139(8) 0.98323(9) 0.26529(7) 0.0352(3) Uani 1 1 d . . . . .
C53 C 0.7986(3) 0.6563(4) 0.6345(4) 0.0527(11) Uani 0.650(5) 1 d . . P A 1
C54 C 0.7614(5) 0.6975(8) 0.7089(7) 0.060(2) Uani 0.650(5) 1 d . . P A 1
H54A H 0.711553 0.756173 0.687833 0.073 Uiso 0.650(5) 1 calc R U P A 1
H54B H 0.811030 0.715510 0.728692 0.073 Uiso 0.650(5) 1 calc R U P A 1
C55 C 0.7241(2) 0.6017(2) 0.7868(3) 0.0450(8) Uani 0.650(5) 1 d . . P A 1
H55A H 0.742623 0.590113 0.846580 0.054 Uiso 0.650(5) 1 calc R U P A 1
H55B H 0.655914 0.613716 0.790714 0.054 Uiso 0.650(5) 1 calc R U P A 1
C56 C 0.7621(3) 0.5085(4) 0.7672(4) 0.0563(12) Uani 0.650(5) 1 d . . P A 1
H56A H 0.717869 0.460731 0.791350 0.068 Uiso 0.650(5) 1 calc R U P A 1
H56B H 0.821582 0.473620 0.793666 0.068 Uiso 0.650(5) 1 calc R U P A 1
C57 C 0.7745(3) 0.5551(5) 0.6613(5) 0.0586(14) Uani 0.650(5) 1 d . . P A 1
H57A H 0.824531 0.513166 0.638773 0.070 Uiso 0.650(5) 1 calc R U P A 1
H57B H 0.716812 0.561466 0.635905 0.070 Uiso 0.650(5) 1 calc R U P A 1
O9 O 0.81043(17) 0.7479(4) 0.5364(2) 0.0973(14) Uani 0.650(5) 1 d . . P A 1
C58 C 0.7819(10) 0.6889(11) 0.6994(13) 0.048(3) Uani 0.350(5) 1 d . . P A 2
C59 C 0.7791(7) 0.6063(5) 0.7650(5) 0.061(2) Uani 0.350(5) 1 d . . P A 2
H59A H 0.727671 0.610948 0.811355 0.073 Uiso 0.350(5) 1 calc R U P A 2
H59B H 0.837628 0.580324 0.794370 0.073 Uiso 0.350(5) 1 calc R U P A 2
C60 C 0.7645(7) 0.5422(6) 0.7233(7) 0.056(3) Uani 0.350(5) 1 d . . P A 2
H60A H 0.698510 0.536753 0.731199 0.067 Uiso 0.350(5) 1 calc R U P A 2
H60B H 0.800555 0.473891 0.751893 0.067 Uiso 0.350(5) 1 calc R U P A 2
C61 C 0.7967(6) 0.5919(7) 0.6231(6) 0.047(2) Uani 0.350(5) 1 d . . P A 2
H61A H 0.859996 0.560000 0.610453 0.056 Uiso 0.350(5) 1 calc R U P A 2
H61B H 0.755348 0.586117 0.585084 0.056 Uiso 0.350(5) 1 calc R U P A 2
C62 C 0.7945(4) 0.6986(5) 0.6023(5) 0.0299(16) Uani 0.350(5) 1 d . . P A 2
H62A H 0.742021 0.743161 0.567137 0.036 Uiso 0.350(5) 1 calc R U P A 2
H62B H 0.852861 0.722020 0.569500 0.036 Uiso 0.350(5) 1 calc R U P A 2
O10 O 0.7481(3) 0.7670(3) 0.7137(3) 0.0520(14) Uani 0.350(5) 1 d . . P A 2
C63 C 0.58747(17) 0.39907(18) 0.7001(2) 0.0482(7) Uani 0.765(3) 1 d . . P B 1
C64 C 0.6261(3) 0.2996(2) 0.7711(2) 0.0677(10) Uani 0.765(3) 1 d . . P B 1
H64A H 0.593900 0.288304 0.832653 0.081 Uiso 0.765(3) 1 calc R U P B 1
H64B H 0.692900 0.294067 0.773371 0.081 Uiso 0.765(3) 1 calc R U P B 1
C65 C 0.6074(3) 0.2260(2) 0.7368(3) 0.0757(13) Uani 0.765(3) 1 d . . P B 1
H65A H 0.649487 0.160929 0.761467 0.091 Uiso 0.765(3) 1 calc R U P B 1
H65B H 0.542930 0.213994 0.754653 0.091 Uiso 0.765(3) 1 calc R U P B 1
C66 C 0.6252(4) 0.2777(4) 0.6354(4) 0.082(2) Uani 0.765(3) 1 d . . P B 1
H66A H 0.596532 0.249034 0.604128 0.098 Uiso 0.765(3) 1 calc R U P B 1
H66B H 0.692109 0.272814 0.616232 0.098 Uiso 0.765(3) 1 calc R U P B 1
C67 C 0.5801(2) 0.3860(3) 0.6150(2) 0.0577(8) Uani 0.765(3) 1 d . . P B 1
H67A H 0.613021 0.433347 0.560834 0.069 Uiso 0.765(3) 1 calc R U P B 1
H67B H 0.514853 0.397395 0.603468 0.069 Uiso 0.765(3) 1 calc R U P B 1
O11 O 0.56406(19) 0.47650(14) 0.71018(17) 0.0776(8) Uani 0.765(3) 1 d . . P B 1
C68 C 0.6791(6) 0.2982(7) 0.7432(6) 0.045(2) Uani 0.235(3) 1 d . . P B 2
C69 C 0.6256(8) 0.2190(8) 0.7803(7) 0.045(3) Uani 0.235(3) 1 d . . P B 2
H69A H 0.601981 0.205159 0.844787 0.054 Uiso 0.235(3) 1 calc R U P B 2
H69B H 0.662379 0.156500 0.777374 0.054 Uiso 0.235(3) 1 calc R U P B 2
C70 C 0.5411(7) 0.2629(7) 0.7143(5) 0.044(2) Uani 0.235(3) 1 d . . P B 2
H70A H 0.512513 0.208968 0.715317 0.053 Uiso 0.235(3) 1 calc R U P B 2
H70B H 0.493264 0.312655 0.729159 0.053 Uiso 0.235(3) 1 calc R U P B 2
C71 C 0.5998(10) 0.3120(13) 0.6235(7) 0.050(5) Uani 0.235(3) 1 d . . P B 2
H71A H 0.560404 0.357335 0.573538 0.060 Uiso 0.235(3) 1 calc R U P B 2
H71B H 0.640818 0.260489 0.605391 0.060 Uiso 0.235(3) 1 calc R U P B 2
C72 C 0.6561(7) 0.3715(8) 0.6465(7) 0.063(3) Uani 0.235(3) 1 d . . P B 2
H72A H 0.712476 0.385433 0.603859 0.075 Uiso 0.235(3) 1 calc R U P B 2
H72B H 0.618899 0.435609 0.645323 0.075 Uiso 0.235(3) 1 calc R U P B 2
O12 O 0.7358(4) 0.3013(6) 0.7868(5) 0.067(2) Uani 0.235(3) 1 d . . P B 2
C73 C 0.7105(9) 0.3140(11) 0.3488(6) 0.0223(19) Uani 0.521(6) 1 d . U P C 1
C74 C 0.7148(8) 0.3490(6) 0.2428(8) 0.0266(13) Uani 0.521(6) 1 d . U P C 1
H74A H 0.779148 0.339083 0.215936 0.032 Uiso 0.521(6) 1 calc R U P C 1
H74B H 0.677731 0.312429 0.227330 0.032 Uiso 0.521(6) 1 calc R U P C 1
C75 C 0.6733(3) 0.4619(2) 0.2093(2) 0.0332(10) Uani 0.521(6) 1 d . U P C 1
H75A H 0.700812 0.501001 0.147135 0.040 Uiso 0.521(6) 1 calc R U P C 1
H75B H 0.605638 0.472547 0.208401 0.040 Uiso 0.521(6) 1 calc R U P C 1
C76 C 0.6980(3) 0.4915(3) 0.2792(3) 0.0305(9) Uani 0.521(6) 1 d . U P C 1
H76A H 0.657901 0.554525 0.277457 0.037 Uiso 0.521(6) 1 calc R U P C 1
H76B H 0.762963 0.501822 0.266554 0.037 Uiso 0.521(6) 1 calc R U P C 1
C77 C 0.6833(7) 0.4048(5) 0.3729(5) 0.0260(12) Uani 0.521(6) 1 d . U P C 1
H77A H 0.723557 0.400947 0.416875 0.031 Uiso 0.521(6) 1 calc R U P C 1
H77B H 0.618261 0.411328 0.398709 0.031 Uiso 0.521(6) 1 calc R U P C 1
O13 O 0.7223(7) 0.2240(7) 0.3967(5) 0.043(2) Uani 0.521(6) 1 d . U P C 1
C78 C 0.7100(10) 0.3082(15) 0.3430(10) 0.034(3) Uani 0.479(6) 1 d . U P C 2
C79 C 0.7211(10) 0.3707(8) 0.2448(10) 0.037(2) Uani 0.479(6) 1 d . U P C 2
H79A H 0.670193 0.368422 0.214674 0.044 Uiso 0.479(6) 1 calc R U P C 2
H79B H 0.780008 0.344858 0.217428 0.044 Uiso 0.479(6) 1 calc R U P C 2
C80 C 0.7205(3) 0.4751(3) 0.2301(4) 0.0529(15) Uani 0.479(6) 1 d . U P C 2
H80A H 0.696647 0.523997 0.170971 0.063 Uiso 0.479(6) 1 calc R U P C 2
H80B H 0.782724 0.486052 0.232256 0.063 Uiso 0.479(6) 1 calc R U P C 2
C81 C 0.6544(4) 0.4821(4) 0.3120(5) 0.0598(16) Uani 0.479(6) 1 d . U P C 2
H81A H 0.663863 0.536639 0.326561 0.072 Uiso 0.479(6) 1 calc R U P C 2
H81B H 0.589160 0.492478 0.300679 0.072 Uiso 0.479(6) 1 calc R U P C 2
C82 C 0.6833(8) 0.3787(7) 0.3877(8) 0.048(2) Uani 0.479(6) 1 d . U P C 2
H82A H 0.735925 0.379313 0.416586 0.057 Uiso 0.479(6) 1 calc R U P C 2
H82B H 0.631516 0.358987 0.435439 0.057 Uiso 0.479(6) 1 calc R U P C 2
O14 O 0.7259(8) 0.2213(9) 0.3896(8) 0.067(3) Uani 0.479(6) 1 d . U P C 2
C83 C 0.1407(11) 0.9298(11) 0.9607(8) 0.080(4) Uani 0.530(5) 1 d . . P D 1
C84 C 0.2281(8) 0.8791(10) 0.9734(7) 0.055(3) Uani 0.530(5) 1 d . . P D 1
H84A H 0.245558 0.869867 1.032852 0.067 Uiso 0.530(5) 1 calc R U P D 1
H84B H 0.271725 0.917189 0.923898 0.067 Uiso 0.530(5) 1 calc R U P D 1
C85 C 0.2312(9) 0.7757(9) 0.9722(9) 0.102(4) Uani 0.530(5) 1 d . . P D 1
H85A H 0.293454 0.747737 0.952546 0.122 Uiso 0.530(5) 1 calc R U P D 1
H85B H 0.208528 0.726210 1.032120 0.122 Uiso 0.530(5) 1 calc R U P D 1
C86 C 0.1665(9) 0.8101(9) 0.9025(9) 0.136(5) Uani 0.530(5) 1 d . . P D 1
H86A H 0.136896 0.753961 0.909880 0.163 Uiso 0.530(5) 1 calc R U P D 1
H86B H 0.199246 0.835753 0.840364 0.163 Uiso 0.530(5) 1 calc R U P D 1
C87 C 0.0965(9) 0.8908(9) 0.9151(7) 0.070(4) Uani 0.530(5) 1 d . . P D 1
H87A H 0.077948 0.943851 0.855267 0.084 Uiso 0.530(5) 1 calc R U P D 1
H87B H 0.041207 0.863929 0.953083 0.084 Uiso 0.530(5) 1 calc R U P D 1
O15 O 0.1055(2) 1.0158(2) 0.9663(2) 0.0686(12) Uani 0.530(5) 1 d . . P D 1
C88 C 0.2312(9) 0.8524(13) 0.9910(10) 0.074(5) Uani 0.470(5) 1 d . . P D 2
C89 C 0.2313(6) 0.7883(10) 0.9402(6) 0.054(2) Uani 0.470(5) 1 d . . P D 2
H89A H 0.290299 0.786695 0.901594 0.065 Uiso 0.470(5) 1 calc R U P D 2
H89B H 0.226711 0.718618 0.985188 0.065 Uiso 0.470(5) 1 calc R U P D 2
C90 C 0.1537(4) 0.8272(5) 0.8813(4) 0.0340(11) Uani 0.470(5) 1 d . . P D 2
H90A H 0.129058 0.771181 0.881377 0.041 Uiso 0.470(5) 1 calc R U P D 2
H90B H 0.173856 0.870369 0.817435 0.041 Uiso 0.470(5) 1 calc R U P D 2
C91 C 0.0808(8) 0.8884(10) 0.9247(9) 0.046(3) Uani 0.470(5) 1 d . . P D 2
H91A H 0.043983 0.844262 0.977564 0.055 Uiso 0.470(5) 1 calc R U P D 2
H91B H 0.038905 0.939587 0.879351 0.055 Uiso 0.470(5) 1 calc R U P D 2
C92 C 0.1420(7) 0.9386(8) 0.9559(5) 0.032(2) Uani 0.470(5) 1 d . . P D 2
H92A H 0.108674 0.957006 1.006066 0.038 Uiso 0.470(5) 1 calc R U P D 2
H92B H 0.160180 0.999628 0.904090 0.038 Uiso 0.470(5) 1 calc R U P D 2
O16 O 0.2899(3) 0.8507(4) 1.0301(4) 0.114(2) Uani 0.470(5) 1 d . . P D 2
C93 C -0.0494(8) 0.5019(6) 1.0568(7) 0.0468(17) Uani 0.5 1 d . U P E -1
C94 C 0.0532(3) 0.4912(4) 1.0739(3) 0.0389(9) Uani 0.5 1 d . U P E -1
H94A H 0.059041 0.538672 1.099214 0.047 Uiso 0.5 1 calc R U P E -1
H94B H 0.076300 0.421910 1.117069 0.047 Uiso 0.5 1 calc R U P E -1
C95 C 0.1059(3) 0.5162(3) 0.9799(3) 0.0461(9) Uani 0.5 1 d . U P E -1
H95A H 0.170268 0.480003 0.984228 0.055 Uiso 0.5 1 calc R U P E -1
H95B H 0.106048 0.589336 0.945941 0.055 Uiso 0.5 1 calc R U P E -1
C96 C 0.0484(8) 0.4778(6) 0.9343(7) 0.0471(16) Uani 0.5 1 d . U P E -1
H96A H 0.060658 0.508806 0.866774 0.057 Uiso 0.5 1 calc R U P E -1
H96B H 0.063898 0.403787 0.956163 0.057 Uiso 0.5 1 calc R U P E -1
C97 C -0.0467(4) 0.5075(4) 0.9617(3) 0.0525(12) Uani 0.5 1 d . U P E -1
H97A H -0.085211 0.461642 0.961936 0.063 Uiso 0.5 1 calc R U P E -1
H97B H -0.070178 0.576781 0.918901 0.063 Uiso 0.5 1 calc R U P E -1
O17 O -0.1121(2) 0.5016(2) 1.1097(2) 0.0622(8) Uani 0.5 1 d . U P E -1
C98 C 0.5688(13) 0.4919(16) 0.0170(13) 0.029(4) Uani 0.25 1 d D . P F -1
C99 C 0.5124(7) 0.5106(9) 0.0958(9) 0.031(2) Uani 0.25 1 d D . P F -1
H99A H 0.541939 0.551085 0.114176 0.038 Uiso 0.25 1 calc R U P F -1
H99B H 0.505196 0.446303 0.149272 0.038 Uiso 0.25 1 calc R U P F -1
C100 C 0.4202(9) 0.5672(12) 0.0608(13) 0.037(3) Uani 0.25 1 d D . P F -1
H00A H 0.420179 0.640585 0.030802 0.045 Uiso 0.25 1 calc R U P F -1
H00B H 0.370175 0.552848 0.111340 0.045 Uiso 0.25 1 calc R U P F -1
C101 C 0.4087(13) 0.527(2) -0.0089(17) 0.040(7) Uani 0.25 1 d D . P F -1
H01A H 0.386050 0.462239 0.022261 0.048 Uiso 0.25 1 calc R U P F -1
H01B H 0.365525 0.576058 -0.054178 0.048 Uiso 0.25 1 calc R U P F -1
C102 C 0.5070(16) 0.515(2) -0.0549(14) 0.046(5) Uani 0.25 1 d D . P F -1
H02A H 0.517705 0.459271 -0.074567 0.055 Uiso 0.25 1 calc R U P F -1
H02B H 0.517760 0.577550 -0.109035 0.055 Uiso 0.25 1 calc R U P F -1
O18 O 0.6519(5) 0.4662(5) 0.0129(5) 0.0413(15) Uani 0.25 1 d D . P F -1
C103 C 0.4799(9) 0.5273(10) 0.1086(9) 0.041(3) Uani 0.25 1 d D U P G -2
C104 C 0.3920(10) 0.5852(12) 0.0663(12) 0.039(3) Uani 0.25 1 d D U P G -2
H04A H 0.394505 0.658037 0.035257 0.047 Uiso 0.25 1 calc R U P G -2
H04B H 0.338797 0.574207 0.113449 0.047 Uiso 0.25 1 calc R U P G -2
C105 C 0.3843(14) 0.5452(18) -0.0016(15) 0.042(4) Uani 0.25 1 d D U P G -2
H05A H 0.348548 0.596741 -0.052347 0.050 Uiso 0.25 1 calc R U P G -2
H05B H 0.353997 0.484963 0.028256 0.050 Uiso 0.25 1 calc R U P G -2
C106 C 0.485(2) 0.518(3) -0.0373(15) 0.044(5) Uani 0.25 1 d D U P G -2
H06A H 0.491663 0.464227 -0.058595 0.053 Uiso 0.25 1 calc R U P G -2
H06B H 0.507269 0.577589 -0.088066 0.053 Uiso 0.25 1 calc R U P G -2
C107 C 0.5377(15) 0.4820(19) 0.0473(16) 0.045(4) Uani 0.25 1 d D U P G -2
H07A H 0.547534 0.407711 0.078977 0.054 Uiso 0.25 1 calc R U P G -2
H07B H 0.598560 0.504171 0.029284 0.054 Uiso 0.25 1 calc R U P G -2
O19 O 0.4989(5) 0.5184(5) 0.1811(4) 0.071(2) Uani 0.25 1 d D . P G -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
C1 C6 1.5331(19) . ?
C1 C7 1.5351(19) . ?
C1 C11 1.5388(19) . ?
C1 C2 1.5440(18) . ?
C2 C3 1.5421(19) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C9 1.531(2) . ?
C3 C4 1.5325(19) . ?
C3 C52 1.5401(18) . ?
C4 C5 1.5333(19) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.528(2) . ?
C5 C10 1.531(2) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.534(2) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.525(2) . ?
C8 C9 1.536(2) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.4765(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.2212(18) . ?
C12 N1 1.396(2) . ?
C12 C13 1.483(2) . ?
C13 C14 1.376(2) . ?
C13 C24 1.4121(19) . ?
C14 C15 1.402(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(2) . ?
C15 H15 0.9500 . ?
C16 C25 1.407(2) . ?
C16 C17 1.483(2) . ?
C17 O2 1.2138(18) . ?
C17 N2 1.4023(19) . ?
C18 O3 1.2189(18) . ?
C18 N2 1.4025(19) . ?
C18 C19 1.479(2) . ?
C19 C20 1.373(2) . ?
C19 C25 1.4134(19) . ?
C20 C21 1.408(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.3801(19) . ?
C21 H21 0.9500 . ?
C22 C24 1.409(2) . ?
C22 C23 1.481(2) . ?
C23 O4 1.2097(19) . ?
C23 N1 1.4049(18) . ?
C24 C25 1.408(2) . ?
C26 N2 1.4741(19) . ?
C26 C27 1.5411(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.535(2) . ?
C27 C33 1.535(2) . ?
C27 C28 1.5410(19) . ?
C28 C29 1.5423(19) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.533(2) . ?
C29 C35 1.537(2) . ?
C29 C37 1.544(2) . ?
C30 C31 1.530(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C36 1.532(3) . ?
C31 C32 1.539(2) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.536(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C36 1.527(3) . ?
C34 C35 1.529(2) . ?
C34 H34 1.0000 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 N3 1.4748(19) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 O5 1.210(2) . ?
C38 N3 1.399(2) . ?
C38 C39 1.484(2) . ?
C39 C40 1.377(2) . ?
C39 C50 1.408(2) . ?
C40 C41 1.406(2) . ?
C40 H40 0.9500 . ?
C41 C42 1.378(2) . ?
C41 H41 0.9500 . ?
C42 C51 1.4156(19) . ?
C42 C43 1.481(2) . ?
C43 O6 1.2189(17) . ?
C43 N4 1.3966(18) . ?
C44 O7 1.2119(17) . ?
C44 N4 1.4051(18) . ?
C44 C45 1.481(2) . ?
C45 C46 1.3806(19) . ?
C45 C51 1.4100(19) . ?
C46 C47 1.407(2) . ?
C46 H46 0.9500 . ?
C47 C48 1.374(2) . ?
C47 H47 0.9500 . ?
C48 C50 1.4127(19) . ?
C48 C49 1.487(2) . ?
C49 O8 1.2131(19) . ?
C49 N3 1.398(2) . ?
C50 C51 1.409(2) . ?
C52 N4 1.4769(18) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C57 1.495(7) . ?
C53 C54 1.554(10) . ?
C53 O9 1.601(6) . ?
C54 C55 1.582(11) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C56 1.532(6) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.546(7) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 C59 1.236(18) . ?
C58 O10 1.269(15) . ?
C58 C62 1.50(2) . ?
C59 C60 1.467(13) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.506(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.477(10) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O11 1.209(3) . ?
C63 C64 1.497(4) . ?
C63 C67 1.506(4) . ?
C64 C65 1.529(6) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.489(8) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 C67 1.522(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
C68 O12 1.220(10) . ?
C68 C69 1.431(14) . ?
C68 C72 1.523(13) . ?
C69 C70 1.636(11) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
C70 C71 1.542(14) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.545(15) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 O13 1.219(16) . ?
C73 C77 1.526(19) . ?
C73 C74 1.564(15) . ?
C74 C75 1.546(9) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
C75 C76 1.514(5) . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 C77 1.530(6) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O14 1.18(2) . ?
C78 C79 1.460(19) . ?
C78 C82 1.48(2) . ?
C79 C80 1.476(10) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C80 C81 1.539(9) . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C81 C82 1.525(10) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 O15 1.314(15) . ?
C83 C84 1.355(19) . ?
C83 C87 1.434(17) . ?
C84 C85 1.550(18) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.466(14) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.473(16) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 O16 1.162(12) . ?
C88 C89 1.52(2) . ?
C88 C92 1.621(18) . ?
C89 C90 1.486(9) . ?
C89 H89A 0.9900 . ?
C89 H89B 0.9900 . ?
C90 C91 1.538(12) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.574(15) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 O17 1.154(12) . ?
C93 C97 1.506(11) . ?
C93 C94 1.570(12) . ?
C94 C95 1.519(5) . ?
C94 H94A 0.9900 . ?
C94 H94B 0.9900 . ?
C95 C96 1.564(10) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.443(14) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 O18 1.215(17) . ?
C98 C102 1.49(2) . ?
C98 C99 1.502(15) . ?
C99 C100 1.509(14) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 C101 1.54(2) . ?
C100 H00A 0.9900 . ?
C100 H00B 0.9900 . ?
C101 C102 1.54(2) . ?
C101 H01A 0.9900 . ?
C101 H01B 0.9900 . ?
C102 H02A 0.9900 . ?
C102 H02B 0.9900 . ?
C103 O19 1.207(15) . ?
C103 C107 1.49(2) . ?
C103 C104 1.497(13) . ?
C104 C105 1.50(2) . ?
C104 H04A 0.9900 . ?
C104 H04B 0.9900 . ?
C105 C106 1.55(3) . ?
C105 H05A 0.9900 . ?
C105 H05B 0.9900 . ?
C106 C107 1.53(2) . ?
C106 H06A 0.9900 . ?
C106 H06B 0.9900 . ?
C107 H07A 0.9900 . ?
C107 H07B 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
C6 C1 C7 108.79(11) . . ?
C6 C1 C11 111.17(12) . . ?
C7 C1 C11 107.44(11) . . ?
C6 C1 C2 108.64(11) . . ?
C7 C1 C2 108.48(11) . . ?
C11 C1 C2 112.23(11) . . ?
C3 C2 C1 110.77(11) . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C9 C3 C4 108.37(11) . . ?
C9 C3 C52 106.80(11) . . ?
C4 C3 C52 111.87(12) . . ?
C9 C3 C2 109.10(12) . . ?
C4 C3 C2 108.67(11) . . ?
C52 C3 C2 111.92(11) . . ?
C3 C4 C5 110.01(11) . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
C5 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C6 C5 C10 109.77(12) . . ?
C6 C5 C4 109.42(11) . . ?
C10 C5 C4 110.06(12) . . ?
C6 C5 H5 109.2 . . ?
C10 C5 H5 109.2 . . ?
C4 C5 H5 109.2 . . ?
C5 C6 C1 110.15(11) . . ?
C5 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
C5 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
C8 C7 C1 110.55(12) . . ?
C8 C7 H7A 109.5 . . ?
C1 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
C1 C7 H7B 109.5 . . ?
H7A C7 H7B 108.1 . . ?
C10 C8 C7 109.53(12) . . ?
C10 C8 C9 109.34(13) . . ?
C7 C8 C9 109.21(12) . . ?
C10 C8 H8 109.6 . . ?
C7 C8 H8 109.6 . . ?
C9 C8 H8 109.6 . . ?
C3 C9 C8 110.59(12) . . ?
C3 C9 H9A 109.5 . . ?
C8 C9 H9A 109.5 . . ?
C3 C9 H9B 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 108.1 . . ?
C8 C10 C5 108.94(11) . . ?
C8 C10 H10A 109.9 . . ?
C5 C10 H10A 109.9 . . ?
C8 C10 H10B 109.9 . . ?
C5 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
N1 C11 C1 113.44(11) . . ?
N1 C11 H11A 108.9 . . ?
C1 C11 H11A 108.9 . . ?
N1 C11 H11B 108.9 . . ?
C1 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
O1 C12 N1 121.25(15) . . ?
O1 C12 C13 121.74(15) . . ?
N1 C12 C13 116.96(12) . . ?
C14 C13 C24 119.69(14) . . ?
C14 C13 C12 120.08(13) . . ?
C24 C13 C12 120.19(14) . . ?
C13 C14 C15 120.50(13) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C16 C15 C14 120.70(14) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C25 119.69(14) . . ?
C15 C16 C17 120.16(14) . . ?
C25 C16 C17 120.15(13) . . ?
O2 C17 N2 121.22(15) . . ?
O2 C17 C16 121.77(14) . . ?
N2 C17 C16 117.01(13) . . ?
O3 C18 N2 120.55(14) . . ?
O3 C18 C19 122.27(14) . . ?
N2 C18 C19 117.18(12) . . ?
C20 C19 C25 120.11(14) . . ?
C20 C19 C18 119.99(13) . . ?
C25 C19 C18 119.88(13) . . ?
C19 C20 C21 120.42(13) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C22 C21 C20 120.35(14) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C24 120.05(14) . . ?
C21 C22 C23 120.07(13) . . ?
C24 C22 C23 119.88(13) . . ?
O4 C23 N1 120.99(14) . . ?
O4 C23 C22 121.92(13) . . ?
N1 C23 C22 117.08(13) . . ?
C25 C24 C22 119.51(13) . . ?
C25 C24 C13 119.84(13) . . ?
C22 C24 C13 120.63(14) . . ?
C16 C25 C24 119.59(13) . . ?
C16 C25 C19 120.82(14) . . ?
C24 C25 C19 119.55(13) . . ?
N2 C26 C27 113.47(12) . . ?
N2 C26 H26A 108.9 . . ?
C27 C26 H26A 108.9 . . ?
N2 C26 H26B 108.9 . . ?
C27 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C32 C27 C33 109.74(13) . . ?
C32 C27 C28 108.49(12) . . ?
C33 C27 C28 108.33(11) . . ?
C32 C27 C26 111.52(12) . . ?
C33 C27 C26 106.97(12) . . ?
C28 C27 C26 111.73(12) . . ?
C27 C28 C29 110.87(12) . . ?
C27 C28 H28A 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C29 C28 H28B 109.5 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C35 109.56(13) . . ?
C30 C29 C28 108.42(11) . . ?
C35 C29 C28 108.49(11) . . ?
C30 C29 C37 111.77(13) . . ?
C35 C29 C37 107.05(11) . . ?
C28 C29 C37 111.49(12) . . ?
C31 C30 C29 109.99(13) . . ?
C31 C30 H30A 109.7 . . ?
C29 C30 H30A 109.7 . . ?
C31 C30 H30B 109.7 . . ?
C29 C30 H30B 109.7 . . ?
H30A C30 H30B 108.2 . . ?
C30 C31 C36 109.68(13) . . ?
C30 C31 C32 109.00(13) . . ?
C36 C31 C32 109.61(14) . . ?
C30 C31 H31 109.5 . . ?
C36 C31 H31 109.5 . . ?
C32 C31 H31 109.5 . . ?
C27 C32 C31 109.90(12) . . ?
C27 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C27 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C27 C33 C34 110.11(12) . . ?
C27 C33 H33A 109.6 . . ?
C34 C33 H33A 109.6 . . ?
C27 C33 H33B 109.6 . . ?
C34 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
C36 C34 C35 108.89(13) . . ?
C36 C34 C33 109.73(14) . . ?
C35 C34 C33 109.37(13) . . ?
C36 C34 H34 109.6 . . ?
C35 C34 H34 109.6 . . ?
C33 C34 H34 109.6 . . ?
C34 C35 C29 110.29(12) . . ?
C34 C35 H35A 109.6 . . ?
C29 C35 H35A 109.6 . . ?
C34 C35 H35B 109.6 . . ?
C29 C35 H35B 109.6 . . ?
H35A C35 H35B 108.1 . . ?
C34 C36 C31 109.98(13) . . ?
C34 C36 H36A 109.7 . . ?
C31 C36 H36A 109.7 . . ?
C34 C36 H36B 109.7 . . ?
C31 C36 H36B 109.7 . . ?
H36A C36 H36B 108.2 . . ?
N3 C37 C29 113.48(12) . . ?
N3 C37 H37A 108.9 . . ?
C29 C37 H37A 108.9 . . ?
N3 C37 H37B 108.9 . . ?
C29 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
O5 C38 N3 120.61(16) . . ?
O5 C38 C39 122.12(16) . . ?
N3 C38 C39 117.24(13) . . ?
C40 C39 C50 119.94(14) . . ?
C40 C39 C38 120.34(13) . . ?
C50 C39 C38 119.70(14) . . ?
C39 C40 C41 120.69(13) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C42 C41 C40 120.33(13) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C41 C42 C51 119.78(14) . . ?
C41 C42 C43 120.16(13) . . ?
C51 C42 C43 120.05(12) . . ?
O6 C43 N4 120.93(14) . . ?
O6 C43 C42 122.05(13) . . ?
N4 C43 C42 117.01(12) . . ?
O7 C44 N4 120.83(13) . . ?
O7 C44 C45 122.04(13) . . ?
N4 C44 C45 117.12(12) . . ?
C46 C45 C51 119.97(13) . . ?
C46 C45 C44 120.21(12) . . ?
C51 C45 C44 119.80(12) . . ?
C45 C46 C47 120.54(13) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 120.21(13) . . ?
C48 C47 H47 119.9 . . ?
C46 C47 H47 119.9 . . ?
C47 C48 C50 120.23(13) . . ?
C47 C48 C49 119.79(13) . . ?
C50 C48 C49 119.98(13) . . ?
O8 C49 N3 121.11(14) . . ?
O8 C49 C48 122.17(14) . . ?
N3 C49 C48 116.71(13) . . ?
C39 C50 C51 119.55(13) . . ?
C39 C50 C48 120.87(14) . . ?
C51 C50 C48 119.56(13) . . ?
C50 C51 C45 119.47(12) . . ?
C50 C51 C42 119.70(13) . . ?
C45 C51 C42 120.80(13) . . ?
N4 C52 C3 114.00(11) . . ?
N4 C52 H52A 108.8 . . ?
C3 C52 H52A 108.8 . . ?
N4 C52 H52B 108.8 . . ?
C3 C52 H52B 108.8 . . ?
H52A C52 H52B 107.6 . . ?
C12 N1 C23 123.87(13) . . ?
C12 N1 C11 118.34(12) . . ?
C23 N1 C11 117.54(13) . . ?
C17 N2 C18 123.90(13) . . ?
C17 N2 C26 118.19(12) . . ?
C18 N2 C26 117.57(12) . . ?
C49 N3 C38 124.00(13) . . ?
C49 N3 C37 117.49(13) . . ?
C38 N3 C37 118.22(13) . . ?
C43 N4 C44 124.07(12) . . ?
C43 N4 C52 117.90(11) . . ?
C44 N4 C52 117.60(12) . . ?
C57 C53 C54 112.1(5) . . ?
C57 C53 O9 131.5(4) . . ?
C54 C53 O9 109.7(5) . . ?
C53 C54 C55 99.3(6) . . ?
C53 C54 H54A 111.9 . . ?
C55 C54 H54A 111.9 . . ?
C53 C54 H54B 111.9 . . ?
C55 C54 H54B 111.9 . . ?
H54A C54 H54B 109.6 . . ?
C56 C55 C54 110.9(5) . . ?
C56 C55 H55A 109.5 . . ?
C54 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 108.1 . . ?
C55 C56 C57 101.6(3) . . ?
C55 C56 H56A 111.4 . . ?
C57 C56 H56A 111.4 . . ?
C55 C56 H56B 111.4 . . ?
C57 C56 H56B 111.4 . . ?
H56A C56 H56B 109.3 . . ?
C53 C57 C56 105.1(4) . . ?
C53 C57 H57A 110.7 . . ?
C56 C57 H57A 110.7 . . ?
C53 C57 H57B 110.7 . . ?
C56 C57 H57B 110.7 . . ?
H57A C57 H57B 108.8 . . ?
C59 C58 O10 117.7(15) . . ?
C59 C58 C62 121.1(11) . . ?
O10 C58 C62 118.2(13) . . ?
C58 C59 C60 103.6(10) . . ?
C58 C59 H59A 111.0 . . ?
C60 C59 H59A 111.0 . . ?
C58 C59 H59B 111.0 . . ?
C60 C59 H59B 111.0 . . ?
H59A C59 H59B 109.0 . . ?
C59 C60 C61 106.1(6) . . ?
C59 C60 H60A 110.5 . . ?
C61 C60 H60A 110.5 . . ?
C59 C60 H60B 110.5 . . ?
C61 C60 H60B 110.5 . . ?
H60A C60 H60B 108.7 . . ?
C62 C61 C60 106.4(7) . . ?
C62 C61 H61A 110.4 . . ?
C60 C61 H61A 110.4 . . ?
C62 C61 H61B 110.4 . . ?
C60 C61 H61B 110.4 . . ?
H61A C61 H61B 108.6 . . ?
C61 C62 C58 97.7(7) . . ?
C61 C62 H62A 112.2 . . ?
C58 C62 H62A 112.2 . . ?
C61 C62 H62B 112.2 . . ?
C58 C62 H62B 112.2 . . ?
H62A C62 H62B 109.8 . . ?
O11 C63 C64 125.5(3) . . ?
O11 C63 C67 125.7(3) . . ?
C64 C63 C67 108.7(3) . . ?
C63 C64 C65 102.1(3) . . ?
C63 C64 H64A 111.3 . . ?
C65 C64 H64A 111.3 . . ?
C63 C64 H64B 111.3 . . ?
C65 C64 H64B 111.3 . . ?
H64A C64 H64B 109.2 . . ?
C66 C65 C64 103.7(3) . . ?
C66 C65 H65A 111.0 . . ?
C64 C65 H65A 111.0 . . ?
C66 C65 H65B 111.0 . . ?
C64 C65 H65B 111.0 . . ?
H65A C65 H65B 109.0 . . ?
C65 C66 C67 103.0(4) . . ?
C65 C66 H66A 111.2 . . ?
C67 C66 H66A 111.2 . . ?
C65 C66 H66B 111.2 . . ?
C67 C66 H66B 111.2 . . ?
H66A C66 H66B 109.1 . . ?
C63 C67 C66 104.5(4) . . ?
C63 C67 H67A 110.9 . . ?
C66 C67 H67A 110.9 . . ?
C63 C67 H67B 110.9 . . ?
C66 C67 H67B 110.9 . . ?
H67A C67 H67B 108.9 . . ?
O12 C68 C69 121.3(9) . . ?
O12 C68 C72 127.3(9) . . ?
C69 C68 C72 111.4(7) . . ?
C68 C69 C70 103.5(7) . . ?
C68 C69 H69A 111.1 . . ?
C70 C69 H69A 111.1 . . ?
C68 C69 H69B 111.1 . . ?
C70 C69 H69B 111.1 . . ?
H69A C69 H69B 109.0 . . ?
C71 C70 C69 96.3(8) . . ?
C71 C70 H70A 112.5 . . ?
C69 C70 H70A 112.5 . . ?
C71 C70 H70B 112.5 . . ?
C69 C70 H70B 112.5 . . ?
H70A C70 H70B 110.0 . . ?
C70 C71 C72 103.1(8) . . ?
C70 C71 H71A 111.1 . . ?
C72 C71 H71A 111.1 . . ?
C70 C71 H71B 111.1 . . ?
C72 C71 H71B 111.1 . . ?
H71A C71 H71B 109.1 . . ?
C68 C72 C71 101.1(8) . . ?
C68 C72 H72A 111.6 . . ?
C71 C72 H72A 111.6 . . ?
C68 C72 H72B 111.6 . . ?
C71 C72 H72B 111.6 . . ?
H72A C72 H72B 109.4 . . ?
O13 C73 C77 131.7(10) . . ?
O13 C73 C74 117.9(13) . . ?
C77 C73 C74 110.2(9) . . ?
C75 C74 C73 102.5(9) . . ?
C75 C74 H74A 111.3 . . ?
C73 C74 H74A 111.3 . . ?
C75 C74 H74B 111.3 . . ?
C73 C74 H74B 111.3 . . ?
H74A C74 H74B 109.2 . . ?
C76 C75 C74 103.7(4) . . ?
C76 C75 H75A 111.0 . . ?
C74 C75 H75A 111.0 . . ?
C76 C75 H75B 111.0 . . ?
C74 C75 H75B 111.0 . . ?
H75A C75 H75B 109.0 . . ?
C75 C76 C77 106.4(4) . . ?
C75 C76 H76A 110.5 . . ?
C77 C76 H76A 110.5 . . ?
C75 C76 H76B 110.5 . . ?
C77 C76 H76B 110.5 . . ?
H76A C76 H76B 108.6 . . ?
C73 C77 C76 101.7(6) . . ?
C73 C77 H77A 111.4 . . ?
C76 C77 H77A 111.4 . . ?
C73 C77 H77B 111.4 . . ?
C76 C77 H77B 111.4 . . ?
H77A C77 H77B 109.3 . . ?
O14 C78 C79 135.0(17) . . ?
O14 C78 C82 118.6(14) . . ?
C79 C78 C82 105.9(14) . . ?
C78 C79 C80 109.2(12) . . ?
C78 C79 H79A 109.8 . . ?
C80 C79 H79A 109.8 . . ?
C78 C79 H79B 109.8 . . ?
C80 C79 H79B 109.8 . . ?
H79A C79 H79B 108.3 . . ?
C79 C80 C81 101.3(7) . . ?
C79 C80 H80A 111.5 . . ?
C81 C80 H80A 111.5 . . ?
C79 C80 H80B 111.5 . . ?
C81 C80 H80B 111.5 . . ?
H80A C80 H80B 109.3 . . ?
C82 C81 C80 101.0(6) . . ?
C82 C81 H81A 111.6 . . ?
C80 C81 H81A 111.6 . . ?
C82 C81 H81B 111.6 . . ?
C80 C81 H81B 111.6 . . ?
H81A C81 H81B 109.4 . . ?
C78 C82 C81 106.2(10) . . ?
C78 C82 H82A 110.5 . . ?
C81 C82 H82A 110.5 . . ?
C78 C82 H82B 110.5 . . ?
C81 C82 H82B 110.5 . . ?
H82A C82 H82B 108.7 . . ?
O15 C83 C84 127.7(12) . . ?
O15 C83 C87 121.2(13) . . ?
C84 C83 C87 109.1(12) . . ?
C83 C84 C85 107.5(10) . . ?
C83 C84 H84A 110.2 . . ?
C85 C84 H84A 110.2 . . ?
C83 C84 H84B 110.2 . . ?
C85 C84 H84B 110.2 . . ?
H84A C84 H84B 108.5 . . ?
C86 C85 C84 97.0(9) . . ?
C86 C85 H85A 112.3 . . ?
C84 C85 H85A 112.3 . . ?
C86 C85 H85B 112.3 . . ?
C84 C85 H85B 112.3 . . ?
H85A C85 H85B 109.9 . . ?
C85 C86 C87 107.3(10) . . ?
C85 C86 H86A 110.3 . . ?
C87 C86 H86A 110.3 . . ?
C85 C86 H86B 110.3 . . ?
C87 C86 H86B 110.3 . . ?
H86A C86 H86B 108.5 . . ?
C83 C87 C86 104.8(11) . . ?
C83 C87 H87A 110.8 . . ?
C86 C87 H87A 110.8 . . ?
C83 C87 H87B 110.8 . . ?
C86 C87 H87B 110.8 . . ?
H87A C87 H87B 108.9 . . ?
O16 C88 C89 127.7(14) . . ?
O16 C88 C92 128.8(13) . . ?
C89 C88 C92 102.0(8) . . ?
C90 C89 C88 112.1(10) . . ?
C90 C89 H89A 109.2 . . ?
C88 C89 H89A 109.2 . . ?
C90 C89 H89B 109.2 . . ?
C88 C89 H89B 109.2 . . ?
H89A C89 H89B 107.9 . . ?
C89 C90 C91 104.6(8) . . ?
C89 C90 H90A 110.8 . . ?
C91 C90 H90A 110.8 . . ?
C89 C90 H90B 110.8 . . ?
C91 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
C90 C91 C92 102.1(8) . . ?
C90 C91 H91A 111.3 . . ?
C92 C91 H91A 111.3 . . ?
C90 C91 H91B 111.3 . . ?
C92 C91 H91B 111.3 . . ?
H91A C91 H91B 109.2 . . ?
C91 C92 C88 103.9(9) . . ?
C91 C92 H92A 111.0 . . ?
C88 C92 H92A 111.0 . . ?
C91 C92 H92B 111.0 . . ?
C88 C92 H92B 111.0 . . ?
H92A C92 H92B 109.0 . . ?
O17 C93 C97 128.8(9) . . ?
O17 C93 C94 124.9(8) . . ?
C97 C93 C94 106.2(8) . . ?
C95 C94 C93 104.5(5) . . ?
C95 C94 H94A 110.9 . . ?
C93 C94 H94A 110.9 . . ?
C95 C94 H94B 110.9 . . ?
C93 C94 H94B 110.9 . . ?
H94A C94 H94B 108.9 . . ?
C94 C95 C96 101.2(5) . . ?
C94 C95 H95A 111.5 . . ?
C96 C95 H95A 111.5 . . ?
C94 C95 H95B 111.5 . . ?
C96 C95 H95B 111.5 . . ?
H95A C95 H95B 109.4 . . ?
C97 C96 C95 105.4(6) . . ?
C97 C96 H96A 110.7 . . ?
C95 C96 H96A 110.7 . . ?
C97 C96 H96B 110.7 . . ?
C95 C96 H96B 110.7 . . ?
H96A C96 H96B 108.8 . . ?
C96 C97 C93 106.6(8) . . ?
C96 C97 H97A 110.4 . . ?
C93 C97 H97A 110.4 . . ?
C96 C97 H97B 110.4 . . ?
C93 C97 H97B 110.4 . . ?
H97A C97 H97B 108.6 . . ?
O18 C98 C102 126.9(15) . . ?
O18 C98 C99 124.0(16) . . ?
C102 C98 C99 109.1(14) . . ?
C98 C99 C100 105.3(12) . . ?
C98 C99 H99A 110.7 . . ?
C100 C99 H99A 110.7 . . ?
C98 C99 H99B 110.7 . . ?
C100 C99 H99B 110.7 . . ?
H99A C99 H99B 108.8 . . ?
C99 C100 C101 103.8(11) . . ?
C99 C100 H00A 111.0 . . ?
C101 C100 H00A 111.0 . . ?
C99 C100 H00B 111.0 . . ?
C101 C100 H00B 111.0 . . ?
H00A C100 H00B 109.0 . . ?
C102 C101 C100 102.8(16) . . ?
C102 C101 H01A 111.2 . . ?
C100 C101 H01A 111.2 . . ?
C102 C101 H01B 111.2 . . ?
C100 C101 H01B 111.2 . . ?
H01A C101 H01B 109.1 . . ?
C98 C102 C101 105.1(14) . . ?
C98 C102 H02A 110.7 . . ?
C101 C102 H02A 110.7 . . ?
C98 C102 H02B 110.7 . . ?
C101 C102 H02B 110.7 . . ?
H02A C102 H02B 108.8 . . ?
O19 C103 C107 126.5(12) . . ?
O19 C103 C104 124.9(12) . . ?
C107 C103 C104 108.7(12) . . ?
C103 C104 C105 105.0(12) . . ?
C103 C104 H04A 110.7 . . ?
C105 C104 H04A 110.7 . . ?
C103 C104 H04B 110.7 . . ?
C105 C104 H04B 110.7 . . ?
H04A C104 H04B 108.8 . . ?
C104 C105 C106 104.4(15) . . ?
C104 C105 H05A 110.9 . . ?
C106 C105 H05A 110.9 . . ?
C104 C105 H05B 110.9 . . ?
C106 C105 H05B 110.9 . . ?
H05A C105 H05B 108.9 . . ?
C107 C106 C105 103.0(14) . . ?
C107 C106 H06A 111.2 . . ?
C105 C106 H06A 111.2 . . ?
C107 C106 H06B 111.2 . . ?
C105 C106 H06B 111.2 . . ?
H06A C106 H06B 109.1 . . ?
C103 C107 C106 106.6(12) . . ?
C103 C107 H07A 110.4 . . ?
C106 C107 H07A 110.4 . . ?
C103 C107 H07B 110.4 . . ?
C106 C107 H07B 110.4 . . ?
H07A C107 H07B 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 59.01(15) . . . . ?
C7 C1 C2 C3 -59.10(14) . . . . ?
C11 C1 C2 C3 -177.65(11) . . . . ?
C1 C2 C3 C9 58.84(14) . . . . ?
C1 C2 C3 C4 -59.14(14) . . . . ?
C1 C2 C3 C52 176.82(11) . . . . ?
C9 C3 C4 C5 -59.03(15) . . . . ?
C52 C3 C4 C5 -176.51(11) . . . . ?
C2 C3 C4 C5 59.41(15) . . . . ?
C3 C4 C5 C6 -60.55(15) . . . . ?
C3 C4 C5 C10 60.15(15) . . . . ?
C10 C5 C6 C1 -60.35(14) . . . . ?
C4 C5 C6 C1 60.53(15) . . . . ?
C7 C1 C6 C5 58.58(14) . . . . ?
C11 C1 C6 C5 176.70(11) . . . . ?
C2 C1 C6 C5 -59.33(14) . . . . ?
C6 C1 C7 C8 -58.44(14) . . . . ?
C11 C1 C7 C8 -178.88(11) . . . . ?
C2 C1 C7 C8 59.58(14) . . . . ?
C1 C7 C8 C10 59.80(15) . . . . ?
C1 C7 C8 C9 -59.92(15) . . . . ?
C4 C3 C9 C8 59.53(15) . . . . ?
C52 C3 C9 C8 -179.79(12) . . . . ?
C2 C3 C9 C8 -58.64(15) . . . . ?
C10 C8 C9 C3 -60.53(16) . . . . ?
C7 C8 C9 C3 59.30(16) . . . . ?
C7 C8 C10 C5 -60.01(15) . . . . ?
C9 C8 C10 C5 59.63(15) . . . . ?
C6 C5 C10 C8 60.56(15) . . . . ?
C4 C5 C10 C8 -59.93(15) . . . . ?
C6 C1 C11 N1 64.23(15) . . . . ?
C7 C1 C11 N1 -176.84(11) . . . . ?
C2 C1 C11 N1 -57.68(16) . . . . ?
O1 C12 C13 C14 2.3(2) . . . . ?
N1 C12 C13 C14 -175.22(13) . . . . ?
O1 C12 C13 C24 -179.90(14) . . . . ?
N1 C12 C13 C24 2.63(19) . . . . ?
C24 C13 C14 C15 -0.5(2) . . . . ?
C12 C13 C14 C15 177.35(13) . . . . ?
C13 C14 C15 C16 0.5(2) . . . . ?
C14 C15 C16 C25 0.0(2) . . . . ?
C14 C15 C16 C17 179.43(13) . . . . ?
C15 C16 C17 O2 -2.0(2) . . . . ?
C25 C16 C17 O2 177.42(13) . . . . ?
C15 C16 C17 N2 177.56(12) . . . . ?
C25 C16 C17 N2 -3.03(18) . . . . ?
O3 C18 C19 C20 5.3(2) . . . . ?
N2 C18 C19 C20 -174.97(12) . . . . ?
O3 C18 C19 C25 -173.01(13) . . . . ?
N2 C18 C19 C25 6.68(18) . . . . ?
C25 C19 C20 C21 -0.44(19) . . . . ?
C18 C19 C20 C21 -178.78(12) . . . . ?
C19 C20 C21 C22 0.57(19) . . . . ?
C20 C21 C22 C24 0.05(19) . . . . ?
C20 C21 C22 C23 179.35(12) . . . . ?
C21 C22 C23 O4 -4.9(2) . . . . ?
C24 C22 C23 O4 174.44(13) . . . . ?
C21 C22 C23 N1 173.94(12) . . . . ?
C24 C22 C23 N1 -6.75(18) . . . . ?
C21 C22 C24 C25 -0.79(19) . . . . ?
C23 C22 C24 C25 179.91(11) . . . . ?
C21 C22 C24 C13 177.34(12) . . . . ?
C23 C22 C24 C13 -1.96(19) . . . . ?
C14 C13 C24 C25 0.0(2) . . . . ?
C12 C13 C24 C25 -177.81(12) . . . . ?
C14 C13 C24 C22 -178.07(13) . . . . ?
C12 C13 C24 C22 4.1(2) . . . . ?
C15 C16 C25 C24 -0.48(19) . . . . ?
C17 C16 C25 C24 -179.88(12) . . . . ?
C15 C16 C25 C19 177.17(12) . . . . ?
C17 C16 C25 C19 -2.24(19) . . . . ?
C22 C24 C25 C16 178.58(12) . . . . ?
C13 C24 C25 C16 0.44(19) . . . . ?
C22 C24 C25 C19 0.91(19) . . . . ?
C13 C24 C25 C19 -177.23(12) . . . . ?
C20 C19 C25 C16 -177.95(12) . . . . ?
C18 C19 C25 C16 0.39(19) . . . . ?
C20 C19 C25 C24 -0.30(19) . . . . ?
C18 C19 C25 C24 178.04(11) . . . . ?
N2 C26 C27 C32 -62.28(16) . . . . ?
N2 C26 C27 C33 177.73(12) . . . . ?
N2 C26 C27 C28 59.33(16) . . . . ?
C32 C27 C28 C29 -59.32(15) . . . . ?
C33 C27 C28 C29 59.76(15) . . . . ?
C26 C27 C28 C29 177.34(12) . . . . ?
C27 C28 C29 C30 59.47(15) . . . . ?
C27 C28 C29 C35 -59.44(15) . . . . ?
C27 C28 C29 C37 -177.08(12) . . . . ?
C35 C29 C30 C31 58.21(15) . . . . ?
C28 C29 C30 C31 -60.02(16) . . . . ?
C37 C29 C30 C31 176.70(12) . . . . ?
C29 C30 C31 C36 -58.84(16) . . . . ?
C29 C30 C31 C32 61.17(17) . . . . ?
C33 C27 C32 C31 -58.66(16) . . . . ?
C28 C27 C32 C31 59.52(17) . . . . ?
C26 C27 C32 C31 -177.01(13) . . . . ?
C30 C31 C32 C27 -60.91(18) . . . . ?
C36 C31 C32 C27 59.14(17) . . . . ?
C32 C27 C33 C34 58.60(16) . . . . ?
C28 C27 C33 C34 -59.68(16) . . . . ?
C26 C27 C33 C34 179.73(13) . . . . ?
C27 C33 C34 C36 -58.98(17) . . . . ?
C27 C33 C34 C35 60.39(17) . . . . ?
C36 C34 C35 C29 59.82(16) . . . . ?
C33 C34 C35 C29 -60.07(17) . . . . ?
C30 C29 C35 C34 -59.03(15) . . . . ?
C28 C29 C35 C34 59.16(16) . . . . ?
C37 C29 C35 C34 179.59(13) . . . . ?
C35 C34 C36 C31 -60.20(16) . . . . ?
C33 C34 C36 C31 59.47(16) . . . . ?
C30 C31 C36 C34 60.04(16) . . . . ?
C32 C31 C36 C34 -59.59(16) . . . . ?
C30 C29 C37 N3 62.05(17) . . . . ?
C35 C29 C37 N3 -177.98(13) . . . . ?
C28 C29 C37 N3 -59.47(17) . . . . ?
O5 C38 C39 C40 5.3(2) . . . . ?
N3 C38 C39 C40 -173.08(14) . . . . ?
O5 C38 C39 C50 -176.46(16) . . . . ?
N3 C38 C39 C50 5.2(2) . . . . ?
C50 C39 C40 C41 -0.1(2) . . . . ?
C38 C39 C40 C41 178.20(13) . . . . ?
C39 C40 C41 C42 0.5(2) . . . . ?
C40 C41 C42 C51 -0.5(2) . . . . ?
C40 C41 C42 C43 179.86(12) . . . . ?
C41 C42 C43 O6 -3.4(2) . . . . ?
C51 C42 C43 O6 176.98(13) . . . . ?
C41 C42 C43 N4 175.91(12) . . . . ?
C51 C42 C43 N4 -3.68(18) . . . . ?
O7 C44 C45 C46 5.3(2) . . . . ?
N4 C44 C45 C46 -174.87(12) . . . . ?
O7 C44 C45 C51 -173.38(13) . . . . ?
N4 C44 C45 C51 6.46(18) . . . . ?
C51 C45 C46 C47 -0.54(19) . . . . ?
C44 C45 C46 C47 -179.20(12) . . . . ?
C45 C46 C47 C48 0.0(2) . . . . ?
C46 C47 C48 C50 0.8(2) . . . . ?
C46 C47 C48 C49 -179.03(12) . . . . ?
C47 C48 C49 O8 -4.2(2) . . . . ?
C50 C48 C49 O8 175.90(13) . . . . ?
C47 C48 C49 N3 174.57(12) . . . . ?
C50 C48 C49 N3 -5.31(18) . . . . ?
C40 C39 C50 C51 -0.3(2) . . . . ?
C38 C39 C50 C51 -178.58(13) . . . . ?
C40 C39 C50 C48 -178.98(13) . . . . ?
C38 C39 C50 C48 2.7(2) . . . . ?
C47 C48 C50 C39 177.45(13) . . . . ?
C49 C48 C50 C39 -2.7(2) . . . . ?
C47 C48 C50 C51 -1.24(19) . . . . ?
C49 C48 C50 C51 178.64(12) . . . . ?
C39 C50 C51 C45 -177.97(12) . . . . ?
C48 C50 C51 C45 0.74(19) . . . . ?
C39 C50 C51 C42 0.24(19) . . . . ?
C48 C50 C51 C42 178.95(12) . . . . ?
C46 C45 C51 C50 0.14(19) . . . . ?
C44 C45 C51 C50 178.80(11) . . . . ?
C46 C45 C51 C42 -178.05(12) . . . . ?
C44 C45 C51 C42 0.62(19) . . . . ?
C41 C42 C51 C50 0.18(19) . . . . ?
C43 C42 C51 C50 179.78(12) . . . . ?
C41 C42 C51 C45 178.36(12) . . . . ?
C43 C42 C51 C45 -2.04(19) . . . . ?
C9 C3 C52 N4 177.48(12) . . . . ?
C4 C3 C52 N4 -64.10(15) . . . . ?
C2 C3 C52 N4 58.13(16) . . . . ?
O1 C12 N1 C23 170.30(13) . . . . ?
C13 C12 N1 C23 -12.2(2) . . . . ?
O1 C12 N1 C11 -3.9(2) . . . . ?
C13 C12 N1 C11 173.58(12) . . . . ?
O4 C23 N1 C12 -166.92(13) . . . . ?
C22 C23 N1 C12 14.26(19) . . . . ?
O4 C23 N1 C11 7.33(19) . . . . ?
C22 C23 N1 C11 -171.48(11) . . . . ?
C1 C11 N1 C12 -91.45(15) . . . . ?
C1 C11 N1 C23 93.96(15) . . . . ?
O2 C17 N2 C18 -169.57(13) . . . . ?
C16 C17 N2 C18 10.88(19) . . . . ?
O2 C17 N2 C26 3.52(19) . . . . ?
C16 C17 N2 C26 -176.03(11) . . . . ?
O3 C18 N2 C17 167.02(13) . . . . ?
C19 C18 N2 C17 -12.68(19) . . . . ?
O3 C18 N2 C26 -6.11(19) . . . . ?
C19 C18 N2 C26 174.19(11) . . . . ?
C27 C26 N2 C17 92.51(15) . . . . ?
C27 C26 N2 C18 -93.95(15) . . . . ?
O8 C49 N3 C38 -167.05(14) . . . . ?
C48 C49 N3 C38 14.1(2) . . . . ?
O8 C49 N3 C37 6.7(2) . . . . ?
C48 C49 N3 C37 -172.14(11) . . . . ?
O5 C38 N3 C49 167.49(15) . . . . ?
C39 C38 N3 C49 -14.1(2) . . . . ?
O5 C38 N3 C37 -6.2(2) . . . . ?
C39 C38 N3 C37 172.19(13) . . . . ?
C29 C37 N3 C49 95.18(16) . . . . ?
C29 C37 N3 C38 -90.74(16) . . . . ?
O6 C43 N4 C44 -169.06(12) . . . . ?
C42 C43 N4 C44 11.60(18) . . . . ?
O6 C43 N4 C52 3.21(19) . . . . ?
C42 C43 N4 C52 -176.14(11) . . . . ?
O7 C44 N4 C43 166.86(13) . . . . ?
C45 C44 N4 C43 -12.99(18) . . . . ?
O7 C44 N4 C52 -5.43(18) . . . . ?
C45 C44 N4 C52 174.72(11) . . . . ?
C3 C52 N4 C43 93.10(14) . . . . ?
C3 C52 N4 C44 -94.12(14) . . . . ?
C57 C53 C54 C55 6.7(6) . . . . ?
O9 C53 C54 C55 161.4(4) . . . . ?
C53 C54 C55 C56 15.0(6) . . . . ?
C54 C55 C56 C57 -30.0(5) . . . . ?
C54 C53 C57 C56 -25.4(5) . . . . ?
O9 C53 C57 C56 -172.9(4) . . . . ?
C55 C56 C57 C53 32.5(4) . . . . ?
O10 C58 C59 C60 145.0(11) . . . . ?
C62 C58 C59 C60 -15.1(16) . . . . ?
C58 C59 C60 C61 21.6(13) . . . . ?
C59 C60 C61 C62 -21.4(11) . . . . ?
C60 C61 C62 C58 12.4(10) . . . . ?
C59 C58 C62 C61 1.7(14) . . . . ?
O10 C58 C62 C61 -158.2(10) . . . . ?
O11 C63 C64 C65 158.8(3) . . . . ?
C67 C63 C64 C65 -19.6(3) . . . . ?
C63 C64 C65 C66 38.3(4) . . . . ?
C64 C65 C66 C67 -42.4(5) . . . . ?
O11 C63 C67 C66 175.9(4) . . . . ?
C64 C63 C67 C66 -5.7(4) . . . . ?
C65 C66 C67 C63 29.6(5) . . . . ?
O12 C68 C69 C70 163.5(9) . . . . ?
C72 C68 C69 C70 -17.4(11) . . . . ?
C68 C69 C70 C71 40.1(10) . . . . ?
C69 C70 C71 C72 -48.3(11) . . . . ?
O12 C68 C72 C71 166.3(11) . . . . ?
C69 C68 C72 C71 -12.8(13) . . . . ?
C70 C71 C72 C68 39.7(12) . . . . ?
O13 C73 C74 C75 166.3(10) . . . . ?
C77 C73 C74 C75 -9.0(11) . . . . ?
C73 C74 C75 C76 29.5(8) . . . . ?
C74 C75 C76 C77 -40.9(7) . . . . ?
O13 C73 C77 C76 170.8(13) . . . . ?
C74 C73 C77 C76 -14.7(11) . . . . ?
C75 C76 C77 C73 34.0(8) . . . . ?
O14 C78 C79 C80 -159.7(18) . . . . ?
C82 C78 C79 C80 11.5(15) . . . . ?
C78 C79 C80 C81 -32.6(12) . . . . ?
C79 C80 C81 C82 39.6(8) . . . . ?
O14 C78 C82 C81 -172.1(13) . . . . ?
C79 C78 C82 C81 14.9(14) . . . . ?
C80 C81 C82 C78 -34.1(10) . . . . ?
O15 C83 C84 C85 172.4(11) . . . . ?
C87 C83 C84 C85 -23.4(14) . . . . ?
C83 C84 C85 C86 35.8(12) . . . . ?
C84 C85 C86 C87 -34.7(12) . . . . ?
O15 C83 C87 C86 166.0(11) . . . . ?
C84 C83 C87 C86 0.6(14) . . . . ?
C85 C86 C87 C83 23.8(13) . . . . ?
O16 C88 C89 C90 -166.9(12) . . . . ?
C92 C88 C89 C90 -0.1(11) . . . . ?
C88 C89 C90 C91 -23.8(10) . . . . ?
C89 C90 C91 C92 37.4(9) . . . . ?
C90 C91 C92 C88 -37.3(10) . . . . ?
O16 C88 C92 C91 -170.1(13) . . . . ?
C89 C88 C92 C91 23.2(11) . . . . ?
O17 C93 C94 C95 -169.3(6) . . . . ?
C97 C93 C94 C95 13.0(7) . . . . ?
C93 C94 C95 C96 -31.5(5) . . . . ?
C94 C95 C96 C97 41.0(6) . . . . ?
C95 C96 C97 C93 -33.5(9) . . . . ?
O17 C93 C97 C96 -164.6(6) . . . . ?
C94 C93 C97 C96 12.9(9) . . . . ?
O18 C98 C99 C100 165(2) . . . . ?
C102 C98 C99 C100 -12(2) . . . . ?
C98 C99 C100 C101 31.0(14) . . . . ?
C99 C100 C101 C102 -37.6(19) . . . . ?
O18 C98 C102 C101 171.5(18) . . . . ?
C99 C98 C102 C101 -11(3) . . . . ?
C100 C101 C102 C98 30(3) . . . . ?
O19 C103 C104 C105 -160.0(15) . . . . ?
C107 C103 C104 C105 19.0(18) . . . . ?
C103 C104 C105 C106 -33.0(19) . . . . ?
C104 C105 C106 C107 34.4(19) . . . . ?
O19 C103 C107 C106 -178.1(15) . . . . ?
C104 C103 C107 C106 2.9(17) . . . . ?
C105 C106 C107 C103 -22.7(18) . . . . ?

_refine_diff_density_max         0.424
_refine_diff_density_min         -0.458
_refine_diff_density_rms         0.039





####################################################################### 
# 
# 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_1c
_database_code_depnum_ccdc_archive 'CCDC 2224838'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

# start vrf
_vrf_PLAT029_1c                  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.925
RESPONSE: This is attributed to low crystallinity. After repeated 
recrystallization and diffraction experiments, this represents 
the best of all.
;
_vrf_DIFMN02_1c                  
;
PROBLEM: The minimum difference density is < -0.1*ZMAX*1.00
_refine_diff_density_min given = -3.334  Test value =     -1.700
RESPONSE: This is attributed to highly disordered molecules 
locating on the spescial positions.
;
_vrf_PLAT084_1c                  
;
PROBLEM: High wR2 Value (i.e. > 0.25) .. 0.45
RESPONSE: This is attributed to highly disordered molecules 
locating on the spescial positions.
;
_vrf_PLAT097_1c                  
;
PROBLEM: Large Reported Max. (Positive) Residual Density 3.10 eA-3
RESPONSE: This is attributed to highly disordered molecules 
locating on the spescial positions.
;
_vrf_PLAT098_1c                  
;
PROBLEM: Large Reported Min. (Negative) Residual Density -3.33 eA-3
RESPONSE: This is attributed to highly disordered molecules 
locating on the spescial positions.
;
_vrf_PLAT911_1c                  
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=0.600 175
RESPONSE: This is attributed to low crystallinity. After repeated recrystallization 
and diffraction experiments, this represents the best of all.
;
_vrf_PLAT971_1c                  
;
PROBLEM: Check Calcd Resid. Dens.0.06Ang From O5 3.08 eA-3
RESPONSE: This is attributed to highly disordered molecules 
locating on the spescial positions.
;
_vrf_PLAT972_1c                  
;
PROBLEM: Check Calcd Resid. Dens. 0.13Ang From O6 -3.32 eA-3
RESPONSE: This is attributed to highly disordered molecules 
locating on the spescial positions.
;
# end vrf

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C51.30 H50.40 Cl2 N4 O12.20'
_chemical_formula_weight         989.05

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'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

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

_cell_length_a                   25.162(4)
_cell_length_b                   13.623(2)
_cell_length_c                   14.286(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4896.9(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      3.51
_cell_measurement_theta_max      72.48

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_F_000             2071
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    1.758
_shelx_estimated_absorpt_T_min   0.778
_shelx_estimated_absorpt_T_max   0.844
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7942
_exptl_absorpt_correction_T_max  0.8644
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            32220
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0292
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.817
_diffrn_reflns_theta_max         72.547
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measured_fraction_theta_full 0.925
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.925
_diffrn_reflns_point_group_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.925
_reflns_number_total             2392
_reflns_number_gt                2290
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2392
_refine_ls_number_parameters     226
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.1359
_refine_ls_wR_factor_ref         0.4501
_refine_ls_wR_factor_gt          0.4382
_refine_ls_goodness_of_fit_ref   2.492
_refine_ls_restrained_S_all      2.499
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.71347(10) 0.6768(2) 0.3385(2) 0.0339(9) Uani 1 1 d . . . . .
C2 C 0.70170(13) 0.7865(2) 0.3375(2) 0.0434(10) Uani 1 1 d . . . . .
H2A H 0.716861 0.817328 0.394335 0.052 Uiso 1 1 calc R U . . .
H2B H 0.662772 0.796993 0.338385 0.052 Uiso 1 1 calc R U . . .
C3 C 0.72552(18) 0.8352(3) 0.250000 0.0510(14) Uani 1 2 d S T P . .
H3 H 0.717195 0.907010 0.250000 0.061 Uiso 1 2 calc R U P . .
C4 C 0.78634(19) 0.8198(4) 0.250000 0.0611(16) Uani 1 2 d S T P . .
H4A H 0.802118 0.850852 0.193839 0.073 Uiso 0.5 1 calc R U P . .
H4B H 0.802118 0.850852 0.306161 0.073 Uiso 0.5 1 calc R U P . .
C5 C 0.79827(16) 0.7106(4) 0.250000 0.0572(15) Uani 1 2 d S T P . .
H5 H 0.837646 0.700624 0.250001 0.069 Uiso 1 2 calc R U P . .
C6 C 0.77447(10) 0.6620(3) 0.3373(2) 0.0445(10) Uani 1 1 d . . . . .
H6A H 0.790306 0.691291 0.394204 0.053 Uiso 1 1 calc R U . . .
H6B H 0.782777 0.590947 0.337027 0.053 Uiso 1 1 calc R U . . .
C7 C 0.69026(12) 0.6298(3) 0.250000 0.0294(10) Uani 1 2 d S T P . .
H7A H 0.698204 0.558609 0.250001 0.035 Uiso 1 2 calc R U P . .
H7B H 0.651154 0.637839 0.249998 0.035 Uiso 1 2 calc R U P . .
C8 C 0.69205(10) 0.6259(2) 0.4262(2) 0.0365(9) Uani 1 1 d . . . . .
H8A H 0.704785 0.557120 0.426945 0.044 Uiso 1 1 calc R U . . .
H8B H 0.706556 0.659157 0.482212 0.044 Uiso 1 1 calc R U . . .
C9 C 0.60314(10) 0.6969(3) 0.4777(2) 0.0384(9) Uani 1 1 d . . . . .
C10 C 0.54651(10) 0.6674(2) 0.4627(2) 0.0357(9) Uani 1 1 d . . . . .
C11 C 0.54601(9) 0.58043(18) 0.4130(2) 0.0299(8) Uani 1 1 d . . . . .
C12 C 0.60267(9) 0.5493(2) 0.39729(18) 0.0312(8) Uani 1 1 d . . . . .
C13 C 0.500000 0.7155(3) 0.4892(3) 0.0409(11) Uani 1 2 d S T P . .
H13 H 0.500001 0.775931 0.522385 0.049 Uiso 1 2 calc R U P . .
C14 C 0.500000 0.5318(2) 0.3854(3) 0.0273(9) Uani 1 2 d S T P . .
H14 H 0.500000 0.471905 0.351412 0.033 Uiso 1 2 calc R U P . .
N1 N 0.63387(9) 0.62606(16) 0.43163(16) 0.0335(8) Uani 1 1 d . . . . .
O1 O 0.62017(9) 0.7670(2) 0.5186(2) 0.0529(9) Uani 1 1 d . . . . .
O2 O 0.61879(6) 0.47309(13) 0.36572(16) 0.0351(8) Uani 1 1 d . . . . .
C15 C 0.3502(4) 0.000000 0.500000 0.086(3) Uani 0.707(15) 2 d S T P . .
C16 C 0.3882(3) 0.0049(7) 0.4207(10) 0.110(4) Uani 0.707(15) 1 d . . P . .
H16A H 0.387893 0.067462 0.385452 0.132 Uiso 0.707(15) 1 calc R U P . .
H16B H 0.387893 -0.052852 0.378675 0.132 Uiso 0.707(15) 1 calc R U P . .
O3 O 0.4283(3) 0.000000 0.500000 0.171(7) Uani 0.707(15) 2 d S T P . .
O4 O 0.3056(3) 0.000000 0.500000 0.084(3) Uani 0.707(15) 2 d S T P . .
C17 C 0.500000 0.1932(10) 0.250000 0.085(3) Uani 0.686(19) 4 d S T P . .
C18 C 0.4567(5) 0.2740(7) 0.250000 0.085(3) Uani 0.686(19) 2 d S T P . .
H18A H 0.434592 0.276069 0.192676 0.102 Uiso 0.343(10) 1 calc R U P . .
H18B H 0.434592 0.276069 0.307324 0.102 Uiso 0.343(10) 1 calc R U P . .
O5 O 0.500000 0.3402(6) 0.250000 0.085(3) Uani 0.686(19) 4 d S T P . .
O6 O 0.500000 0.1175(6) 0.250000 0.085(3) Uani 0.686(19) 4 d S T P . .
C19 C 0.504(3) 0.887(3) 0.320(3) 0.126(7) Uani 0.139(2) 1 d D U P A -1
H19A H 0.511475 0.898213 0.386944 0.151 Uiso 0.139(2) 1 calc R U P A -1
H19B H 0.507651 0.950594 0.286576 0.151 Uiso 0.139(2) 1 calc R U P A -1
Cl1 Cl 0.4488(7) 0.8491(10) 0.3082(13) 0.136(6) Uani 0.139(2) 1 d D U P A -1
Cl2 Cl 0.5557(11) 0.7890(12) 0.2671(17) 0.190(13) Uani 0.139(2) 1 d D . P A -1
C20 C 0.512(2) 0.909(4) 0.210(5) 0.133(7) Uani 0.111(2) 1 d D U P B -2
H20A H 0.545609 0.943177 0.196380 0.159 Uiso 0.111(2) 1 calc R U P B -2
H20B H 0.490811 0.950754 0.252924 0.159 Uiso 0.111(2) 1 calc R U P B -2
Cl3 Cl 0.5228(5) 0.8137(12) 0.255(3) 0.123(6) Uani 0.111(2) 1 d D U P B -2
Cl4 Cl 0.4716(7) 0.8927(17) 0.0910(19) 0.147(7) Uani 0.111(2) 1 d D 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
C1 C2 1.524(4) . ?
C1 C8 1.530(4) . ?
C1 C7 1.533(3) . ?
C1 C6 1.548(3) . ?
C2 C3 1.537(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.545(7) . ?
C3 H3 1.0000 . ?
C4 C5 1.518(9) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(4) 10_556 ?
C5 C6 1.533(4) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 N1 1.466(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 O1 1.198(4) . ?
C9 N1 1.401(4) . ?
C9 C10 1.496(3) . ?
C10 C11 1.382(4) . ?
C10 C13 1.393(3) . ?
C11 C14 1.391(3) . ?
C11 C12 1.504(3) . ?
C12 O2 1.202(3) . ?
C12 N1 1.397(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 O4 1.122(13) . ?
C15 C16 1.483(13) 4_556 ?
C15 C16 1.484(13) . ?
C16 O3 1.519(14) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 O6 1.032(16) . ?
C17 C18 1.549(15) . ?
C17 C18 1.549(15) 3_655 ?
C18 O5 1.414(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 Cl1 1.49(7) . ?
C19 Cl2 2.01(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 Cl3 1.48(7) . ?
C20 Cl4 1.98(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 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
C2 C1 C8 112.6(2) . . ?
C2 C1 C7 109.2(2) . . ?
C8 C1 C7 110.6(2) . . ?
C2 C1 C6 108.7(2) . . ?
C8 C1 C6 107.4(2) . . ?
C7 C1 C6 108.3(2) . . ?
C1 C2 C3 110.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C3 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
C3 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C2 108.9(3) 10_556 . ?
C2 C3 C4 109.1(3) 10_556 . ?
C2 C3 C4 109.1(3) . . ?
C2 C3 H3 109.9 10_556 . ?
C2 C3 H3 109.9 . . ?
C4 C3 H3 109.9 . . ?
C5 C4 C3 109.2(4) . . ?
C5 C4 H4A 109.8 . . ?
C3 C4 H4A 109.8 . . ?
C5 C4 H4B 109.8 . . ?
C3 C4 H4B 109.8 . . ?
H4A C4 H4B 108.3 . . ?
C4 C5 C6 110.2(3) . 10_556 ?
C4 C5 C6 110.2(3) . . ?
C6 C5 C6 108.8(3) 10_556 . ?
C4 C5 H5 109.2 . . ?
C6 C5 H5 109.2 10_556 . ?
C6 C5 H5 109.2 . . ?
C5 C6 C1 109.9(3) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C1 C7 C1 111.1(3) 10_556 . ?
C1 C7 H7A 109.4 10_556 . ?
C1 C7 H7A 109.4 . . ?
C1 C7 H7B 109.4 10_556 . ?
C1 C7 H7B 109.4 . . ?
H7A C7 H7B 108.0 . . ?
N1 C8 C1 113.2(2) . . ?
N1 C8 H8A 108.9 . . ?
C1 C8 H8A 108.9 . . ?
N1 C8 H8B 108.9 . . ?
C1 C8 H8B 108.9 . . ?
H8A C8 H8B 107.7 . . ?
O1 C9 N1 125.5(2) . . ?
O1 C9 C10 128.6(3) . . ?
N1 C9 C10 105.9(2) . . ?
C11 C10 C13 122.4(2) . . ?
C11 C10 C9 108.2(2) . . ?
C13 C10 C9 129.4(3) . . ?
C10 C11 C14 124.2(2) . . ?
C10 C11 C12 108.1(2) . . ?
C14 C11 C12 127.8(2) . . ?
O2 C12 N1 126.1(2) . . ?
O2 C12 C11 128.3(2) . . ?
N1 C12 C11 105.6(2) . . ?
C10 C13 C10 114.2(4) . 12_655 ?
C10 C13 H13 122.9 . . ?
C10 C13 H13 122.9 12_655 . ?
C11 C14 C11 112.7(3) 12_655 . ?
C11 C14 H14 123.6 12_655 . ?
C11 C14 H14 123.6 . . ?
C12 N1 C9 111.8(2) . . ?
C12 N1 C8 122.8(2) . . ?
C9 N1 C8 125.3(2) . . ?
O4 C15 C16 130.1(6) . 4_556 ?
O4 C15 C16 130.1(6) . . ?
C16 C15 C16 99.8(11) 4_556 . ?
C15 C16 O3 81.8(8) . . ?
C15 C16 H16A 115.0 . . ?
O3 C16 H16A 115.0 . . ?
C15 C16 H16B 115.0 . . ?
O3 C16 H16B 115.0 . . ?
H16A C16 H16B 112.0 . . ?
C16 O3 C16 96.7(9) . 4_556 ?
O6 C17 C18 135.3(5) . . ?
O6 C17 C18 135.3(5) . 3_655 ?
C18 C17 C18 89.5(11) . 3_655 ?
O5 C18 C17 84.8(8) . . ?
O5 C18 H18A 114.5 . . ?
C17 C18 H18A 114.5 . . ?
O5 C18 H18B 114.5 . . ?
C17 C18 H18B 114.5 . . ?
H18A C18 H18B 111.6 . . ?
C18 O5 C18 100.9(11) . 3_655 ?
Cl1 C19 Cl2 109.3(15) . . ?
Cl1 C19 H19A 109.8 . . ?
Cl2 C19 H19A 109.8 . . ?
Cl1 C19 H19B 109.8 . . ?
Cl2 C19 H19B 109.8 . . ?
H19A C19 H19B 108.3 . . ?
Cl3 C20 Cl4 112(3) . . ?
Cl3 C20 H20A 109.3 . . ?
Cl4 C20 H20A 109.3 . . ?
Cl3 C20 H20B 109.3 . . ?
Cl4 C20 H20B 109.3 . . ?
H20A C20 H20B 108.0 . . ?

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
C8 C1 C2 C3 178.1(2) . . . . ?
C7 C1 C2 C3 -58.7(3) . . . . ?
C6 C1 C2 C3 59.2(3) . . . . ?
C1 C2 C3 C2 59.0(5) . . . 10_556 ?
C1 C2 C3 C4 -60.0(4) . . . . ?
C2 C3 C4 C5 -59.4(2) 10_556 . . . ?
C2 C3 C4 C5 59.4(2) . . . . ?
C3 C4 C5 C6 60.1(2) . . . 10_556 ?
C3 C4 C5 C6 -60.1(2) . . . . ?
C4 C5 C6 C1 60.0(3) . . . . ?
C6 C5 C6 C1 -61.0(5) 10_556 . . . ?
C2 C1 C6 C5 -58.6(4) . . . . ?
C8 C1 C6 C5 179.3(3) . . . . ?
C7 C1 C6 C5 59.9(3) . . . . ?
C2 C1 C7 C1 58.4(3) . . . 10_556 ?
C8 C1 C7 C1 -177.23(18) . . . 10_556 ?
C6 C1 C7 C1 -59.8(4) . . . 10_556 ?
C2 C1 C8 N1 65.9(3) . . . . ?
C7 C1 C8 N1 -56.5(3) . . . . ?
C6 C1 C8 N1 -174.5(2) . . . . ?
O1 C9 C10 C11 -178.9(4) . . . . ?
N1 C9 C10 C11 2.3(4) . . . . ?
O1 C9 C10 C13 2.8(7) . . . . ?
N1 C9 C10 C13 -175.9(4) . . . . ?
C13 C10 C11 C14 -0.8(5) . . . . ?
C9 C10 C11 C14 -179.2(3) . . . . ?
C13 C10 C11 C12 -179.6(3) . . . . ?
C9 C10 C11 C12 2.0(3) . . . . ?
C10 C11 C12 O2 171.5(3) . . . . ?
C14 C11 C12 O2 -7.3(5) . . . . ?
C10 C11 C12 N1 -5.6(3) . . . . ?
C14 C11 C12 N1 175.6(3) . . . . ?
C11 C10 C13 C10 1.2(6) . . . 12_655 ?
C9 C10 C13 C10 179.2(2) . . . 12_655 ?
C10 C11 C14 C11 0.2(5) . . . 12_655 ?
C12 C11 C14 C11 178.83(15) . . . 12_655 ?
O2 C12 N1 C9 -169.9(3) . . . . ?
C11 C12 N1 C9 7.3(3) . . . . ?
O2 C12 N1 C8 5.2(4) . . . . ?
C11 C12 N1 C8 -177.7(2) . . . . ?
O1 C9 N1 C12 175.0(3) . . . . ?
C10 C9 N1 C12 -6.1(3) . . . . ?
O1 C9 N1 C8 0.1(5) . . . . ?
C10 C9 N1 C8 179.0(3) . . . . ?
C1 C8 N1 C12 92.7(3) . . . . ?
C1 C8 N1 C9 -92.9(3) . . . . ?
O4 C15 C16 O3 180.000(1) . . . . ?
C16 C15 C16 O3 -0.001(1) 4_556 . . . ?
C15 C16 O3 C16 0.001(1) . . . 4_556 ?
O6 C17 C18 O5 180.0 . . . . ?
C18 C17 C18 O5 0.0 3_655 . . . ?
C17 C18 O5 C18 0.0 . . . 3_655 ?

_refine_diff_density_max         3.099
_refine_diff_density_min         -3.334
_refine_diff_density_rms         0.143




####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 2224837'
loop_
_audit_author_name
_audit_author_address
'Masatoshi Kawahata'
;Showa Pharmaceutical University
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2023-01-27 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT029_1b                  
; 
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.898
RESPONSE: This is attributed to low crystallinity. After repeated 
recrystallization and diffraction experiments, this result represents 
the best of all.
;
_vrf_PLAT911_1b                  
; 
PROBLEM:  Missing FCF Refl Between Thmin & STh/L=0.600 2353
RESPONSE: This is attributed to low crystallinity. After repeated 
recrystallization and diffraction experiments, this result represents 
the best of all.
;
# 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         ?
_chemical_formula_sum            'C74 H88 N4 O14'
_chemical_formula_weight         1257.48

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

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

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

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

_cell_length_a                   28.327(3)
_cell_length_b                   14.6276(17)
_cell_length_c                   30.858(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.076(7)
_cell_angle_gamma                90
_cell_volume                     12768(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9444
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      74.40

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_F_000             5376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.730
_shelx_estimated_absorpt_T_min   0.931
_shelx_estimated_absorpt_T_max   0.964
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8477
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS Sheldrick 1996'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'rotating-anode X-ray tube'
_diffrn_measurement_device_type  'BrukerD8 goniometer'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.24
_diffrn_reflns_number            155269
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0497
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.063
_diffrn_reflns_theta_max         75.613
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.898
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.898
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.898
_reflns_number_total             22651
_reflns_number_gt                19953
_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       'APEX3 (Bruker AXS, 2015)'
_computing_cell_refinement       'SAINT (Bruker AXS, 2015)'
_computing_data_reduction        'SAINT (Bruker AXS, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXLE (Hübschle et al., 2011)'
_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)+(0.0194P)²+34.9588P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         22651
_refine_ls_number_parameters     1822
_refine_ls_number_restraints     170
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.1688
_refine_ls_wR_factor_gt          0.1650
_refine_ls_goodness_of_fit_ref   1.201
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.46189(11) 0.5581(2) 0.78257(10) 0.0196(6) Uani 1 1 d . . . . .
C2 C 0.42881(10) 0.4766(2) 0.78876(10) 0.0168(6) Uani 1 1 d . . . . .
H2A H 0.418285 0.476771 0.818843 0.020 Uiso 1 1 calc R U . . .
H2B H 0.400466 0.482806 0.768777 0.020 Uiso 1 1 calc R U . . .
C3 C 0.45356(10) 0.3857(2) 0.77994(10) 0.0176(6) Uani 1 1 d . . . . .
C4 C 0.46942(11) 0.3864(2) 0.73292(10) 0.0206(7) Uani 1 1 d . . . . .
H4A H 0.485529 0.328141 0.726690 0.025 Uiso 1 1 calc R U . . .
H4B H 0.441461 0.392277 0.712442 0.025 Uiso 1 1 calc R U . . .
C5 C 0.50319(11) 0.4666(2) 0.72680(11) 0.0255(7) Uani 1 1 d . . . . .
H5 H 0.513465 0.466542 0.696295 0.031 Uiso 1 1 calc R U . . .
C6 C 0.47764(11) 0.5566(2) 0.73553(11) 0.0237(7) Uani 1 1 d . . . . .
H6A H 0.449681 0.562858 0.715088 0.028 Uiso 1 1 calc R U . . .
H6B H 0.499077 0.608708 0.730858 0.028 Uiso 1 1 calc R U . . .
C7 C 0.50565(11) 0.5475(2) 0.81403(11) 0.0253(7) Uani 1 1 d . . . . .
H7A H 0.527404 0.599557 0.810427 0.030 Uiso 1 1 calc R U . . .
H7B H 0.495775 0.547773 0.844318 0.030 Uiso 1 1 calc R U . . .
C8 C 0.53117(11) 0.4578(2) 0.80500(11) 0.0264(7) Uani 1 1 d . . . . .
H8 H 0.559520 0.451671 0.825539 0.032 Uiso 1 1 calc R U . . .
C9 C 0.49736(11) 0.3776(2) 0.81154(11) 0.0238(7) Uani 1 1 d . . . . .
H9A H 0.487376 0.377593 0.841802 0.029 Uiso 1 1 calc R U . . .
H9B H 0.513833 0.319201 0.806427 0.029 Uiso 1 1 calc R U . . .
C10 C 0.54681(11) 0.4571(3) 0.75830(12) 0.0300(8) Uani 1 1 d . . . . .
H10A H 0.563443 0.399174 0.752572 0.036 Uiso 1 1 calc R U . . .
H10B H 0.568906 0.508320 0.753971 0.036 Uiso 1 1 calc R U . . .
C11 C 0.43721(11) 0.6481(2) 0.79318(11) 0.0232(7) Uani 1 1 d . . . . .
H11A H 0.432240 0.650186 0.824680 0.028 Uiso 1 1 calc R U . . .
H11B H 0.458039 0.699865 0.786272 0.028 Uiso 1 1 calc R U . . .
C12 C 0.38568(11) 0.6984(2) 0.72784(11) 0.0219(7) Uani 1 1 d . . . . .
C13 C 0.33452(11) 0.6865(2) 0.71409(10) 0.0203(6) Uani 1 1 d . . . . .
C14 C 0.31082(11) 0.7092(2) 0.67508(11) 0.0220(7) Uani 1 1 d . . . . .
H14 H 0.326025 0.738112 0.652040 0.026 Uiso 1 1 calc R U . . .
C15 C 0.26324(11) 0.6865(2) 0.67229(10) 0.0207(6) Uani 1 1 d . . . . .
C16 C 0.22680(11) 0.6992(2) 0.63574(11) 0.0221(7) Uani 1 1 d . . . . .
C17 C 0.19038(11) 0.6311(2) 0.69256(10) 0.0203(6) Uani 1 1 d . . . . .
C18 C 0.24137(11) 0.6431(2) 0.70613(10) 0.0200(6) Uani 1 1 d . . . . .
C19 C 0.26499(11) 0.6198(2) 0.74509(10) 0.0196(6) Uani 1 1 d . . . . .
H19 H 0.249877 0.590324 0.768010 0.023 Uiso 1 1 calc R U . . .
C20 C 0.31263(11) 0.6433(2) 0.74785(10) 0.0201(6) Uani 1 1 d . . . . .
C21 C 0.34851(11) 0.6296(2) 0.78445(10) 0.0205(7) Uani 1 1 d . . . . .
C22 C 0.13904(11) 0.6663(2) 0.62565(11) 0.0233(7) Uani 1 1 d . . . . .
H22A H 0.138180 0.721964 0.607361 0.028 Uiso 1 1 calc R U . . .
H22B H 0.113990 0.672436 0.646627 0.028 Uiso 1 1 calc R U . . .
C23 C 0.12768(10) 0.5835(2) 0.59660(10) 0.0197(6) Uani 1 1 d . . . . .
C24 C 0.13302(10) 0.4945(2) 0.62277(9) 0.0178(6) Uani 1 1 d . . . . .
H24A H 0.112727 0.497192 0.647881 0.021 Uiso 1 1 calc R U . . .
H24B H 0.166227 0.487878 0.634052 0.021 Uiso 1 1 calc R U . . .
C25 C 0.11907(10) 0.4112(2) 0.59457(10) 0.0193(6) Uani 1 1 d . . . . .
C26 C 0.15147(11) 0.4083(2) 0.55618(10) 0.0220(7) Uani 1 1 d . . . . .
H26A H 0.184764 0.401551 0.567170 0.026 Uiso 1 1 calc R U . . .
H26B H 0.143197 0.354843 0.537600 0.026 Uiso 1 1 calc R U . . .
C27 C 0.14596(12) 0.4964(2) 0.52930(10) 0.0254(7) Uani 1 1 d . . . . .
H27 H 0.167132 0.493491 0.504425 0.031 Uiso 1 1 calc R U . . .
C28 C 0.15995(11) 0.5786(2) 0.55814(10) 0.0232(7) Uani 1 1 d . . . . .
H28A H 0.156979 0.635635 0.540943 0.028 Uiso 1 1 calc R U . . .
H28B H 0.193298 0.572376 0.569073 0.028 Uiso 1 1 calc R U . . .
C29 C 0.07602(11) 0.5926(2) 0.57873(11) 0.0255(7) Uani 1 1 d . . . . .
H29A H 0.054837 0.596203 0.603167 0.031 Uiso 1 1 calc R U . . .
H29B H 0.072324 0.649590 0.561595 0.031 Uiso 1 1 calc R U . . .
C30 C 0.06203(11) 0.5106(3) 0.55001(11) 0.0268(7) Uani 1 1 d . . . . .
H30 H 0.028445 0.517287 0.538764 0.032 Uiso 1 1 calc R U . . .
C31 C 0.06749(11) 0.4223(2) 0.57666(11) 0.0236(7) Uani 1 1 d . . . . .
H31A H 0.058428 0.369213 0.558147 0.028 Uiso 1 1 calc R U . . .
H31B H 0.046170 0.424259 0.601039 0.028 Uiso 1 1 calc R U . . .
C32 C 0.09449(12) 0.5059(3) 0.51178(11) 0.0292(8) Uani 1 1 d . . . . .
H32A H 0.085682 0.452800 0.493137 0.035 Uiso 1 1 calc R U . . .
H32B H 0.090837 0.562026 0.494023 0.035 Uiso 1 1 calc R U . . .
C33 C 0.12209(10) 0.3234(2) 0.62166(11) 0.0209(7) Uani 1 1 d . . . . .
H33A H 0.095603 0.322415 0.641319 0.025 Uiso 1 1 calc R U . . .
H33B H 0.118318 0.270124 0.601973 0.025 Uiso 1 1 calc R U . . .
C34 C 0.20741(11) 0.2719(2) 0.63334(10) 0.0197(6) Uani 1 1 d . . . . .
C35 C 0.24446(10) 0.2827(2) 0.66951(10) 0.0177(6) Uani 1 1 d . . . . .
C36 C 0.29162(10) 0.2565(2) 0.67158(10) 0.0182(6) Uani 1 1 d . . . . .
H36 H 0.305614 0.224766 0.648675 0.022 Uiso 1 1 calc R U . . .
C37 C 0.31668(10) 0.2803(2) 0.70976(10) 0.0179(6) Uani 1 1 d . . . . .
C38 C 0.36758(10) 0.2645(2) 0.72298(10) 0.0179(6) Uani 1 1 d . . . . .
C39 C 0.33375(10) 0.3414(2) 0.77889(10) 0.0184(6) Uani 1 1 d . . . . .
C40 C 0.29652(10) 0.3270(2) 0.74331(10) 0.0173(6) Uani 1 1 d . . . . .
C41 C 0.24918(11) 0.3525(2) 0.74148(10) 0.0184(6) Uani 1 1 d . . . . .
H41 H 0.235163 0.383885 0.764481 0.022 Uiso 1 1 calc R U . . .
C42 C 0.22412(10) 0.3285(2) 0.70341(10) 0.0172(6) Uani 1 1 d . . . . .
C43 C 0.17308(10) 0.3442(2) 0.69044(10) 0.0184(6) Uani 1 1 d . . . . .
C44 C 0.42075(10) 0.3056(2) 0.78880(10) 0.0198(6) Uani 1 1 d . . . . .
H44A H 0.437399 0.247857 0.782693 0.024 Uiso 1 1 calc R U . . .
H44B H 0.414251 0.305677 0.820006 0.024 Uiso 1 1 calc R U . . .
C45 C 0.95590(10) 0.5831(2) 0.74706(10) 0.0184(6) Uani 1 1 d . . . . .
N1 N 0.39149(9) 0.65918(18) 0.76907(9) 0.0206(6) Uani 1 1 d . . . . .
N2 N 0.18498(9) 0.66207(18) 0.64982(9) 0.0207(6) Uani 1 1 d . . . . .
N3 N 0.16680(8) 0.31406(18) 0.64765(8) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.37557(9) 0.30679(18) 0.76331(8) 0.0179(5) Uani 1 1 d . . . . .
O1 O 0.41649(8) 0.73299(17) 0.70789(8) 0.0296(5) Uani 1 1 d . . . . .
O2 O 0.23182(8) 0.73490(17) 0.60097(8) 0.0282(5) Uani 1 1 d . . . . .
O3 O 0.15906(8) 0.60264(16) 0.71425(7) 0.0262(5) Uani 1 1 d . . . . .
O4 O 0.34283(8) 0.60081(16) 0.82048(7) 0.0256(5) Uani 1 1 d . . . . .
O5 O 0.21082(8) 0.23501(16) 0.59856(7) 0.0246(5) Uani 1 1 d . . . . .
O6 O 0.39671(7) 0.22327(16) 0.70332(7) 0.0240(5) Uani 1 1 d . . . . .
O7 O 0.32948(8) 0.37391(16) 0.81441(7) 0.0242(5) Uani 1 1 d . . . . .
O8 O 0.14273(7) 0.37451(16) 0.71248(7) 0.0234(5) Uani 1 1 d . . . . .
C46 C 0.93131(10) 0.4937(2) 0.75916(10) 0.0186(6) Uani 1 1 d . . . . .
H46A H 0.928015 0.491710 0.790926 0.022 Uiso 1 1 calc R U . . .
H46B H 0.899244 0.491643 0.744772 0.022 Uiso 1 1 calc R U . . .
C47 C 0.95981(11) 0.4105(2) 0.74520(11) 0.0211(7) Uani 1 1 d . . . . .
C48 C 0.96415(11) 0.4144(2) 0.69575(11) 0.0226(7) Uani 1 1 d . . . . .
H48A H 0.982304 0.360947 0.686179 0.027 Uiso 1 1 calc R U . . .
H48B H 0.932282 0.412203 0.680963 0.027 Uiso 1 1 calc R U . . .
C49 C 0.98924(11) 0.5027(2) 0.68339(10) 0.0232(7) Uani 1 1 d . . . . .
H49 H 0.992027 0.504507 0.651229 0.028 Uiso 1 1 calc R U . . .
C50 C 0.96052(11) 0.5853(2) 0.69743(10) 0.0206(7) Uani 1 1 d . . . . .
H50A H 0.928702 0.584004 0.682510 0.025 Uiso 1 1 calc R U . . .
H50B H 0.976433 0.642487 0.689148 0.025 Uiso 1 1 calc R U . . .
C51 C 1.00555(11) 0.5847(2) 0.76994(11) 0.0239(7) Uani 1 1 d . . . . .
H51A H 1.021835 0.642233 0.762867 0.029 Uiso 1 1 calc R U . . .
H51B H 1.002813 0.582224 0.801767 0.029 Uiso 1 1 calc R U . . .
C52 C 1.03444(11) 0.5029(3) 0.75527(11) 0.0273(7) Uani 1 1 d . . . . .
H52 H 1.066734 0.504901 0.770016 0.033 Uiso 1 1 calc R U . . .
C53 C 1.00950(11) 0.4149(2) 0.76784(12) 0.0273(8) Uani 1 1 d . . . . .
H53A H 1.006958 0.412865 0.799696 0.033 Uiso 1 1 calc R U . . .
H53B H 1.028255 0.361368 0.759238 0.033 Uiso 1 1 calc R U . . .
C54 C 1.03863(11) 0.5057(3) 0.70593(12) 0.0292(8) Uani 1 1 d . . . . .
H54A H 1.055054 0.562346 0.697730 0.035 Uiso 1 1 calc R U . . .
H54B H 1.057400 0.452797 0.696629 0.035 Uiso 1 1 calc R U . . .
C55 C 0.92880(10) 0.6665(2) 0.76266(10) 0.0210(7) Uani 1 1 d . . . . .
H55A H 0.928438 0.664321 0.794711 0.025 Uiso 1 1 calc R U . . .
H55B H 0.945945 0.722527 0.754788 0.025 Uiso 1 1 calc R U . . .
C56 C 0.86625(11) 0.7197(2) 0.70644(10) 0.0203(6) Uani 1 1 d . . . . .
C57 C 0.81395(11) 0.7057(2) 0.70001(10) 0.0185(6) Uani 1 1 d . . . . .
C58 C 0.78320(11) 0.7333(2) 0.66594(10) 0.0198(6) Uani 1 1 d . . . . .
H58 H 0.793392 0.767577 0.642017 0.024 Uiso 1 1 calc R U . . .
C59 C 0.73658(11) 0.7072(2) 0.66944(10) 0.0184(6) Uani 1 1 d . . . . .
C60 C 0.69493(11) 0.7190(2) 0.63791(11) 0.0209(7) Uani 1 1 d . . . . .
C61 C 0.66998(11) 0.6429(2) 0.69829(10) 0.0194(6) Uani 1 1 d . . . . .
C62 C 0.72175(11) 0.6577(2) 0.70492(10) 0.0192(6) Uani 1 1 d . . . . .
C63 C 0.75251(11) 0.6299(2) 0.73892(10) 0.0187(6) Uani 1 1 d . . . . .
H63 H 0.742316 0.596094 0.762973 0.022 Uiso 1 1 calc R U . . .
C64 C 0.79921(11) 0.6554(2) 0.73510(10) 0.0181(6) Uani 1 1 d . . . . .
C65 C 0.84121(11) 0.6376(2) 0.76513(10) 0.0201(7) Uani 1 1 d . . . . .
C66 C 0.60933(11) 0.6698(2) 0.63663(11) 0.0233(7) Uani 1 1 d . . . . .
H66A H 0.603513 0.723104 0.617332 0.028 Uiso 1 1 calc R U . . .
H66B H 0.586356 0.672563 0.659667 0.028 Uiso 1 1 calc R U . . .
C67 C 0.60076(11) 0.5820(2) 0.61026(10) 0.0204(6) Uani 1 1 d . . . . .
C68 C 0.61353(10) 0.4967(2) 0.63784(10) 0.0190(6) Uani 1 1 d . . . . .
H68A H 0.647456 0.498790 0.647324 0.023 Uiso 1 1 calc R U . . .
H68B H 0.594906 0.496596 0.664091 0.023 Uiso 1 1 calc R U . . .
C69 C 0.60336(10) 0.4090(2) 0.61193(10) 0.0195(6) Uani 1 1 d . . . . .
C70 C 0.63275(11) 0.4100(2) 0.57138(10) 0.0225(7) Uani 1 1 d . . . . .
H70A H 0.666832 0.411817 0.580304 0.027 Uiso 1 1 calc R U . . .
H70B H 0.626598 0.353456 0.554362 0.027 Uiso 1 1 calc R U . . .
C71 C 0.61980(12) 0.4937(2) 0.54321(10) 0.0256(7) Uani 1 1 d . . . . .
H71 H 0.639156 0.493497 0.517039 0.031 Uiso 1 1 calc R U . . .
C72 C 0.63025(11) 0.5809(2) 0.56948(10) 0.0232(7) Uani 1 1 d . . . . .
H72A H 0.622346 0.635162 0.551324 0.028 Uiso 1 1 calc R U . . .
H72B H 0.664339 0.583604 0.578323 0.028 Uiso 1 1 calc R U . . .
C73 C 0.54800(11) 0.5774(2) 0.59554(11) 0.0260(7) Uani 1 1 d . . . . .
H73A H 0.528595 0.577975 0.621278 0.031 Uiso 1 1 calc R U . . .
H73B H 0.539430 0.631659 0.577631 0.031 Uiso 1 1 calc R U . . .
C74 C 0.53758(11) 0.4905(3) 0.56916(11) 0.0282(8) Uani 1 1 d . . . . .
H74 H 0.503188 0.488280 0.560033 0.034 Uiso 1 1 calc R U . . .
C75 C 0.55072(11) 0.4064(2) 0.59703(11) 0.0243(7) Uani 1 1 d . . . . .
H75A H 0.544029 0.350112 0.579966 0.029 Uiso 1 1 calc R U . . .
H75B H 0.531230 0.405093 0.622711 0.029 Uiso 1 1 calc R U . . .
C76 C 0.56709(12) 0.4901(3) 0.52869(11) 0.0306(8) Uani 1 1 d . . . . .
H76A H 0.560356 0.434058 0.511498 0.037 Uiso 1 1 calc R U . . .
H76B H 0.558716 0.543703 0.510225 0.037 Uiso 1 1 calc R U . . .
C77 C 0.61412(11) 0.3248(2) 0.64000(11) 0.0227(7) Uani 1 1 d . . . . .
H77A H 0.592308 0.324046 0.664007 0.027 Uiso 1 1 calc R U . . .
H77B H 0.607643 0.269433 0.622187 0.027 Uiso 1 1 calc R U . . .
C78 C 0.69968(11) 0.2747(2) 0.63913(10) 0.0217(7) Uani 1 1 d . . . . .
C79 C 0.74243(11) 0.2857(2) 0.66940(10) 0.0203(7) Uani 1 1 d . . . . .
C80 C 0.78860(11) 0.2583(2) 0.66467(11) 0.0218(7) Uani 1 1 d . . . . .
H80 H 0.798002 0.225664 0.639939 0.026 Uiso 1 1 calc R U . . .
C81 C 0.82018(11) 0.2820(2) 0.69880(11) 0.0206(7) Uani 1 1 d . . . . .
C82 C 0.87265(11) 0.2687(2) 0.70369(11) 0.0232(7) Uani 1 1 d . . . . .
C83 C 0.84901(12) 0.3442(2) 0.76474(11) 0.0225(7) Uani 1 1 d . . . . .
C84 C 0.80644(11) 0.3296(2) 0.73507(10) 0.0197(6) Uani 1 1 d . . . . .
C85 C 0.76024(11) 0.3574(2) 0.73979(10) 0.0217(7) Uani 1 1 d . . . . .
H85 H 0.750806 0.390160 0.764456 0.026 Uiso 1 1 calc R U . . .
C86 C 0.72880(11) 0.3335(2) 0.70556(10) 0.0197(6) Uani 1 1 d . . . . .
C87 C 0.67710(11) 0.3522(2) 0.69968(10) 0.0210(7) Uani 1 1 d . . . . .
C88 C 0.93660(11) 0.3210(2) 0.75880(11) 0.0258(7) Uani 1 1 d . . . . .
H88A H 0.954985 0.268892 0.748071 0.031 Uiso 1 1 calc R U . . .
H88B H 0.937825 0.317573 0.790886 0.031 Uiso 1 1 calc R U . . .
N5 N 0.87997(9) 0.67264(18) 0.74463(8) 0.0191(5) Uani 1 1 d . . . . .
N6 N 0.65727(9) 0.67617(18) 0.65669(9) 0.0206(6) Uani 1 1 d . . . . .
N7 N 0.66296(9) 0.31991(18) 0.65858(9) 0.0206(6) Uani 1 1 d . . . . .
N8 N 0.88733(9) 0.31222(19) 0.74230(9) 0.0229(6) Uani 1 1 d . . . . .
O9 O 0.89193(8) 0.76246(16) 0.68389(8) 0.0259(5) Uani 1 1 d . . . . .
O10 O 0.69366(8) 0.75738(16) 0.60318(8) 0.0270(5) Uani 1 1 d . . . . .
O11 O 0.64308(8) 0.61213(16) 0.72372(7) 0.0247(5) Uani 1 1 d . . . . .
O12 O 0.84240(8) 0.60194(17) 0.80050(7) 0.0269(5) Uani 1 1 d . . . . .
O13 O 0.69639(8) 0.23491(17) 0.60475(8) 0.0279(5) Uani 1 1 d . . . . .
O14 O 0.89799(8) 0.22978(17) 0.67921(8) 0.0303(6) Uani 1 1 d . . . . .
O15 O 0.85096(8) 0.37451(17) 0.80125(8) 0.0295(5) Uani 1 1 d . . . . .
O16 O 0.65165(8) 0.38609(17) 0.72564(7) 0.0277(5) Uani 1 1 d . . . . .
C89 C 0.30906(13) 0.4929(2) 0.62474(13) 0.0323(8) Uani 1 1 d . . . . .
C90 C 0.35461(14) 0.4704(3) 0.65035(12) 0.0329(8) Uani 1 1 d . . . . .
H90A H 0.360954 0.403854 0.649793 0.040 Uiso 1 1 calc R U . . .
H90B H 0.353182 0.490385 0.680905 0.040 Uiso 1 1 calc R U . . .
C91 C 0.39263(13) 0.5232(3) 0.62750(12) 0.0317(8) Uani 1 1 d . . . . .
H91A H 0.423738 0.492554 0.631315 0.038 Uiso 1 1 calc R U . . .
H91B H 0.395501 0.586593 0.638580 0.038 Uiso 1 1 calc R U . . .
C92 C 0.37434(14) 0.5218(3) 0.57983(12) 0.0339(8) Uani 1 1 d . . . . .
H92A H 0.388685 0.571660 0.563261 0.041 Uiso 1 1 calc R U . . .
H92B H 0.381310 0.462578 0.566045 0.041 Uiso 1 1 calc R U . . .
C93 C 0.32150(14) 0.5358(3) 0.58219(12) 0.0355(9) Uani 1 1 d . . . . .
H93A H 0.313612 0.601763 0.581723 0.043 Uiso 1 1 calc R U . . .
H93B H 0.304134 0.505525 0.557476 0.043 Uiso 1 1 calc R U . . .
O17 O 0.26963(10) 0.48156(19) 0.63681(11) 0.0496(8) Uani 1 1 d . . . . .
C94 C 0.78378(12) 0.5126(2) 0.62192(11) 0.0268(7) Uani 1 1 d . . . . .
C95 C 0.83401(13) 0.4830(3) 0.63474(11) 0.0307(8) Uani 1 1 d . . . . .
H95A H 0.836047 0.415651 0.637339 0.037 Uiso 1 1 calc R U . . .
H95B H 0.844866 0.510723 0.662801 0.037 Uiso 1 1 calc R U . . .
C96 C 0.86380(12) 0.5174(2) 0.59807(11) 0.0285(8) Uani 1 1 d . . . . .
H96A H 0.896039 0.534202 0.609271 0.034 Uiso 1 1 calc R U . . .
H96B H 0.866162 0.470263 0.575247 0.034 Uiso 1 1 calc R U . . .
C97 C 0.83686(12) 0.6010(2) 0.58059(11) 0.0279(7) Uani 1 1 d . . . . .
H97A H 0.845090 0.615144 0.550534 0.033 Uiso 1 1 calc R U . . .
H97B H 0.843634 0.655208 0.599127 0.033 Uiso 1 1 calc R U . . .
C98 C 0.78492(12) 0.5721(2) 0.58207(11) 0.0272(7) Uani 1 1 d . . . . .
H98A H 0.764178 0.626101 0.584634 0.033 Uiso 1 1 calc R U . . .
H98B H 0.774646 0.537466 0.555670 0.033 Uiso 1 1 calc R U . . .
O18 O 0.74906(9) 0.49397(18) 0.64124(9) 0.0376(6) Uani 1 1 d . . . . .
C99 C 0.29844(12) 0.2698(3) 0.54540(11) 0.0287(8) Uani 1 1 d . . . . .
C100 C 0.26623(13) 0.3105(3) 0.50982(12) 0.0298(8) Uani 1 1 d . . . . .
H10C H 0.284847 0.337640 0.486811 0.036 Uiso 1 1 calc R U . . .
H10D H 0.245819 0.358461 0.521582 0.036 Uiso 1 1 calc R U . . .
C101 C 0.23659(13) 0.2304(3) 0.49210(12) 0.0317(8) Uani 1 1 d . . . . .
H10E H 0.226180 0.240284 0.461314 0.038 Uiso 1 1 calc R U . . .
H10F H 0.208484 0.220646 0.509261 0.038 Uiso 1 1 calc R U . . .
C102 C 0.27084(14) 0.1500(3) 0.49695(12) 0.0352(9) Uani 1 1 d . . . . .
H10G H 0.292631 0.148809 0.472916 0.042 Uiso 1 1 calc R U . . .
H10H H 0.253548 0.091195 0.497427 0.042 Uiso 1 1 calc R U . . .
C103 C 0.29780(13) 0.1677(3) 0.54044(12) 0.0328(8) Uani 1 1 d . . . . .
H10I H 0.281507 0.138684 0.564480 0.039 Uiso 1 1 calc R U . . .
H10J H 0.330371 0.143255 0.540212 0.039 Uiso 1 1 calc R U . . .
O19 O 0.32094(9) 0.3121(2) 0.57330(9) 0.0407(7) Uani 1 1 d . . . . .
C104 C 0.41781(12) 0.7788(2) 0.58789(12) 0.0290(8) Uani 1 1 d . . . . .
C105 C 0.44925(14) 0.7518(3) 0.55164(13) 0.0398(9) Uani 1 1 d . . . . .
H10K H 0.433600 0.765492 0.522909 0.048 Uiso 1 1 calc R U . . .
H10L H 0.456899 0.685842 0.553089 0.048 Uiso 1 1 calc R U . . .
C106 C 0.49365(14) 0.8094(3) 0.55937(14) 0.0425(10) Uani 1 1 d . . . . .
H10M H 0.490672 0.868338 0.543683 0.051 Uiso 1 1 calc R U . . .
H10N H 0.521805 0.776582 0.549748 0.051 Uiso 1 1 calc R U . . .
C107 C 0.49715(13) 0.8246(3) 0.60833(13) 0.0363(9) Uani 1 1 d . . . . .
H10O H 0.510237 0.770131 0.623787 0.044 Uiso 1 1 calc R U . . .
H10P H 0.517009 0.878385 0.616155 0.044 Uiso 1 1 calc R U . . .
C108 C 0.44594(12) 0.8407(3) 0.61841(12) 0.0333(8) Uani 1 1 d . . . . .
H10Q H 0.440650 0.824927 0.648974 0.040 Uiso 1 1 calc R U . . .
H10R H 0.437025 0.905382 0.613332 0.040 Uiso 1 1 calc R U . . .
O20 O 0.37746(9) 0.75330(19) 0.59202(9) 0.0380(6) Uani 1 1 d . . . . .
C109 C 0.34384(13) -0.0156(2) 0.60165(12) 0.0295(8) Uani 1 1 d . . . . .
C110 C 0.36274(13) 0.0251(3) 0.64420(13) 0.0374(9) Uani 1 1 d . . . . .
H11C H 0.363295 0.092688 0.642636 0.045 Uiso 1 1 calc R U . . .
H11D H 0.395120 0.002768 0.651826 0.045 Uiso 1 1 calc R U . . .
C111 C 0.32823(14) -0.0075(3) 0.67728(12) 0.0430(10) Uani 1 1 d . . . . .
H11E H 0.326856 0.036234 0.701679 0.052 Uiso 1 1 calc R U . . .
H11F H 0.337307 -0.068433 0.688890 0.052 Uiso 1 1 calc R U . . .
C112 C 0.28044(13) -0.0116(3) 0.65071(12) 0.0365(9) Uani 1 1 d . . . . .
H11G H 0.257856 -0.052476 0.664609 0.044 Uiso 1 1 calc R U . . .
H11H H 0.266215 0.049955 0.647221 0.044 Uiso 1 1 calc R U . . .
C113 C 0.29440(13) -0.0503(3) 0.60691(12) 0.0311(8) Uani 1 1 d . . . . .
H11I H 0.293763 -0.117938 0.607177 0.037 Uiso 1 1 calc R U . . .
H11J H 0.272637 -0.028080 0.583017 0.037 Uiso 1 1 calc R U . . .
O21 O 0.36470(10) -0.0189(2) 0.56830(9) 0.0411(7) Uani 1 1 d . . . . .
C114 C -0.10190(13) 0.0733(3) 0.41784(12) 0.0367(9) Uani 1 1 d . . . . .
C115 C -0.15299(14) 0.0816(3) 0.42781(15) 0.0445(10) Uani 1 1 d . . . . .
H11K H -0.171475 0.109301 0.403030 0.053 Uiso 1 1 calc R U . . .
H11L H -0.156456 0.120202 0.453790 0.053 Uiso 1 1 calc R U . . .
C116 C -0.16999(16) -0.0153(3) 0.43600(17) 0.0540(12) Uani 1 1 d . . . . .
H11M H -0.192236 -0.016079 0.459669 0.065 Uiso 1 1 calc R U . . .
H11N H -0.186085 -0.041071 0.409478 0.065 Uiso 1 1 calc R U . . .
C117 C -0.12656(15) -0.0682(3) 0.44848(17) 0.0509(12) Uani 1 1 d . . . . .
H11O H -0.130562 -0.133188 0.440037 0.061 Uiso 1 1 calc R U . . .
H11P H -0.119539 -0.064979 0.480213 0.061 Uiso 1 1 calc R U . . .
C118 C -0.08720(15) -0.0249(3) 0.42446(15) 0.0476(11) Uani 1 1 d . . . . .
H11Q H -0.056827 -0.028789 0.441783 0.057 Uiso 1 1 calc R U . . .
H11R H -0.083645 -0.055610 0.396229 0.057 Uiso 1 1 calc R U . . .
O22 O -0.07687(10) 0.1350(2) 0.40627(11) 0.0540(8) Uani 1 1 d . . . . .
C119 C 0.76717(13) 0.2923(3) 0.53704(13) 0.0348(9) Uani 1 1 d . . . . .
C120 C 0.72818(15) 0.3149(3) 0.50424(13) 0.0450(11) Uani 1 1 d . . . . .
H12A H 0.741082 0.339197 0.477361 0.054 Uiso 1 1 calc R U . . .
H12B H 0.706572 0.360963 0.515858 0.054 Uiso 1 1 calc R U . . .
C121 C 0.70266(14) 0.2256(4) 0.49545(13) 0.0480(12) Uani 1 1 d . . . . .
H12C H 0.686464 0.225183 0.466211 0.058 Uiso 1 1 calc R U . . .
H12D H 0.679212 0.213572 0.517424 0.058 Uiso 1 1 calc R U . . .
C122 C 0.74302(14) 0.1555(3) 0.49866(12) 0.0366(9) Uani 1 1 d . . . . .
H12E H 0.730985 0.093692 0.505167 0.044 Uiso 1 1 calc R U . . .
H12F H 0.759806 0.153008 0.471356 0.044 Uiso 1 1 calc R U . . .
C123 C 0.77532(13) 0.1912(3) 0.53598(12) 0.0318(8) Uani 1 1 d . . . . .
H12G H 0.767223 0.162832 0.563747 0.038 Uiso 1 1 calc R U . . .
H12H H 0.808807 0.177601 0.530890 0.038 Uiso 1 1 calc R U . . .
O23 O 0.78899(12) 0.3453(2) 0.56094(11) 0.0571(9) Uani 1 1 d . . . . .
C124 C 1.02436(13) 0.6254(3) 0.90162(13) 0.0316(8) Uani 1 1 d . . . . .
C125 C 1.04651(14) 0.6406(3) 0.94653(13) 0.0382(9) Uani 1 1 d . . . . .
H12I H 1.077467 0.609305 0.950042 0.046 Uiso 1 1 calc R U . . .
H12J H 1.025687 0.617470 0.968850 0.046 Uiso 1 1 calc R U . . .
C126 C 1.05259(14) 0.7448(3) 0.95027(13) 0.0390(9) Uani 1 1 d . . . . .
H12K H 1.024213 0.773710 0.961731 0.047 Uiso 1 1 calc R U . . .
H12L H 1.080564 0.760686 0.969415 0.047 Uiso 1 1 calc R U . . .
C127 C 1.05931(13) 0.7747(3) 0.90358(13) 0.0360(9) Uani 1 1 d . . . . .
H12M H 1.050446 0.839671 0.899374 0.043 Uiso 1 1 calc R U . . .
H12N H 1.092601 0.766551 0.896087 0.043 Uiso 1 1 calc R U . . .
C128 C 1.02683(13) 0.7131(3) 0.87597(12) 0.0304(8) Uani 1 1 d . . . . .
H12O H 0.995074 0.740907 0.871437 0.036 Uiso 1 1 calc R U . . .
H12P H 1.039920 0.701831 0.847352 0.036 Uiso 1 1 calc R U . . .
O24 O 1.00718(11) 0.55398(19) 0.88811(10) 0.0461(7) Uani 1 1 d . . . . .
C129 C 0.91251(12) 0.6016(3) 0.93786(12) 0.0307(8) Uani 1 1 d . . . . .
C130 C 0.88475(19) 0.5642(3) 0.89948(15) 0.0532(12) Uani 1 1 d . . . . .
H13A H 0.901575 0.574607 0.872609 0.064 Uiso 1 1 calc R U . . .
H13B H 0.853298 0.593684 0.896313 0.064 Uiso 1 1 calc R U . . .
C131 C 0.87978(16) 0.4627(3) 0.90819(15) 0.0465(11) Uani 1 1 d . . . . .
H13C H 0.848906 0.439543 0.896266 0.056 Uiso 1 1 calc R U . . .
H13D H 0.905386 0.427684 0.895186 0.056 Uiso 1 1 calc R U . . .
C132 C 0.88331(19) 0.4554(4) 0.95676(16) 0.0607(14) Uani 1 1 d . . . . .
H13E H 0.894798 0.394101 0.965943 0.073 Uiso 1 1 calc R U . . .
H13F H 0.852139 0.466177 0.968888 0.073 Uiso 1 1 calc R U . . .
C133 C 0.91824(18) 0.5286(3) 0.97177(15) 0.0551(13) Uani 1 1 d . . . . .
H13G H 0.910771 0.552396 1.000639 0.066 Uiso 1 1 calc R U . . .
H13H H 0.950920 0.504336 0.973410 0.066 Uiso 1 1 calc R U . . .
O25 O 0.92880(10) 0.67877(19) 0.94125(9) 0.0396(6) Uani 1 1 d . . . . .
C134 C -0.02341(19) 0.2275(5) 0.5955(2) 0.0291(16) Uani 0.860(7) 1 d D . P A 1
C135 C -0.05487(19) 0.3061(5) 0.58131(18) 0.0306(14) Uani 0.860(7) 1 d D . P A
1
H13I H -0.040338 0.342235 0.558394 0.037 Uiso 0.860(7) 1 calc R U P A 1
H13J H -0.060621 0.346843 0.606095 0.037 Uiso 0.860(7) 1 calc R U P A 1
C136 C -0.10052(16) 0.2625(3) 0.56401(18) 0.0380(12) Uani 0.860(7) 1 d D . P A
1
H13K H -0.122892 0.255549 0.587365 0.046 Uiso 0.860(7) 1 calc R U P A 1
H13L H -0.115661 0.299857 0.540411 0.046 Uiso 0.860(7) 1 calc R U P A 1
C137 C -0.0862(4) 0.1703(5) 0.5472(5) 0.0397(19) Uani 0.860(7) 1 d D . P A 1
H13M H -0.073808 0.175474 0.517874 0.048 Uiso 0.860(7) 1 calc R U P A 1
H13N H -0.113072 0.127032 0.546124 0.048 Uiso 0.860(7) 1 calc R U P A 1
C138 C -0.04717(19) 0.1403(4) 0.5809(2) 0.0328(16) Uani 0.860(7) 1 d D . P A 1
H13O H -0.060962 0.108616 0.605596 0.039 Uiso 0.860(7) 1 calc R U P A 1
H13P H -0.024430 0.098731 0.567636 0.039 Uiso 0.860(7) 1 calc R U P A 1
O26 O 0.01401(11) 0.2334(3) 0.61559(12) 0.0498(11) Uani 0.860(7) 1 d D . P A 1
C139 C -0.0808(19) 0.1607(18) 0.547(2) 0.031(6) Uani 0.140(7) 1 d D U P A 2
C140 C -0.0853(9) 0.2616(15) 0.5408(9) 0.031(5) Uani 0.140(7) 1 d D U P A 2
H14A H -0.116844 0.283191 0.548561 0.037 Uiso 0.140(7) 1 calc R U P A 2
H14B H -0.080670 0.277713 0.510164 0.037 Uiso 0.140(7) 1 calc R U P A 2
C141 C -0.0471(12) 0.304(2) 0.5702(12) 0.031(6) Uani 0.140(7) 1 d D U P A 2
H14C H -0.028991 0.348502 0.553817 0.037 Uiso 0.140(7) 1 calc R U P A 2
H14D H -0.061597 0.336199 0.594336 0.037 Uiso 0.140(7) 1 calc R U P A 2
C142 C -0.0147(13) 0.230(3) 0.5881(15) 0.031(6) Uani 0.140(7) 1 d D U P A 2
H14E H -0.011914 0.233700 0.620202 0.037 Uiso 0.140(7) 1 calc R U P A 2
H14F H 0.017166 0.237584 0.576901 0.037 Uiso 0.140(7) 1 calc R U P A 2
C143 C -0.0363(11) 0.139(2) 0.5735(14) 0.032(6) Uani 0.140(7) 1 d D U P A 2
H14G H -0.014214 0.105201 0.555604 0.039 Uiso 0.140(7) 1 calc R U P A 2
H14H H -0.043223 0.101230 0.598945 0.039 Uiso 0.140(7) 1 calc R U P A 2
O27 O -0.1057(6) 0.1061(12) 0.5289(6) 0.037(5) Uani 0.140(7) 1 d D U P A 2
C144 C 0.8105(2) -0.0156(4) 0.5898(2) 0.0315(14) Uani 0.815(7) 1 d D . P B 1
C145 C 0.8410(2) 0.0102(6) 0.6296(2) 0.0403(17) Uani 0.815(7) 1 d D . P B 1
H14I H 0.850245 0.075351 0.628478 0.048 Uiso 0.815(7) 1 calc R U P B 1
H14J H 0.870027 -0.027692 0.631788 0.048 Uiso 0.815(7) 1 calc R U P B 1
C146 C 0.8108(2) -0.0075(4) 0.66802(17) 0.0368(13) Uani 0.815(7) 1 d D . P B 1
H14K H 0.818798 0.035905 0.691920 0.044 Uiso 0.815(7) 1 calc R U P B 1
H14L H 0.815350 -0.070682 0.678961 0.044 Uiso 0.815(7) 1 calc R U P B 1
C147 C 0.7602(2) 0.0070(4) 0.64983(17) 0.0338(13) Uani 0.815(7) 1 d D . P B 1
H14M H 0.751543 0.072542 0.650609 0.041 Uiso 0.815(7) 1 calc R U P B 1
H14N H 0.737640 -0.028180 0.666700 0.041 Uiso 0.815(7) 1 calc R U P B 1
C148 C 0.7600(2) -0.0277(7) 0.6028(2) 0.0308(15) Uani 0.815(7) 1 d D . P B 1
H14O H 0.750495 -0.092835 0.601084 0.037 Uiso 0.815(7) 1 calc R U P B 1
H14P H 0.737898 0.008544 0.583686 0.037 Uiso 0.815(7) 1 calc R U P B 1
O28 O 0.82412(13) -0.0241(3) 0.55354(11) 0.0506(12) Uani 0.815(7) 1 d D . P B 1
C149 C 0.7818(7) -0.0170(16) 0.6541(6) 0.026(4) Uani 0.185(7) 1 d D U P B 2
C150 C 0.7727(9) -0.033(4) 0.6056(8) 0.031(5) Uani 0.185(7) 1 d D U P B 2
H15A H 0.753757 -0.088934 0.600142 0.038 Uiso 0.185(7) 1 calc R U P B 2
H15B H 0.755655 0.019639 0.591869 0.038 Uiso 0.185(7) 1 calc R U P B 2
C151 C 0.8213(9) -0.043(2) 0.5877(8) 0.034(5) Uani 0.185(7) 1 d D U P B 2
H15C H 0.821537 -0.019482 0.557649 0.040 Uiso 0.185(7) 1 calc R U P B 2
H15D H 0.831424 -0.107771 0.588025 0.040 Uiso 0.185(7) 1 calc R U P B 2
C152 C 0.8536(9) 0.014(2) 0.6185(8) 0.032(5) Uani 0.185(7) 1 d D U P B 2
H15E H 0.886862 -0.005691 0.617706 0.039 Uiso 0.185(7) 1 calc R U P B 2
H15F H 0.851545 0.080108 0.610787 0.039 Uiso 0.185(7) 1 calc R U P B 2
C153 C 0.8343(7) -0.0030(17) 0.6632(7) 0.028(4) Uani 0.185(7) 1 d D U P B 2
H15G H 0.848967 -0.058018 0.676798 0.034 Uiso 0.185(7) 1 calc R U P B 2
H15H H 0.840358 0.050048 0.682597 0.034 Uiso 0.185(7) 1 calc R U P B 2
O29 O 0.7523(5) -0.0145(11) 0.6805(5) 0.042(5) Uani 0.185(7) 1 d D U P B 2
C154 C 0.0221(4) 0.2534(8) 0.4655(3) 0.037(3) Uani 0.521(8) 1 d . U P C 1
C155 C 0.0285(6) 0.1531(10) 0.4757(7) 0.059(5) Uani 0.521(8) 1 d . U P C 1
H15I H -0.002310 0.123497 0.480116 0.071 Uiso 0.521(8) 1 calc R U P C 1
H15J H 0.049508 0.144296 0.502015 0.071 Uiso 0.521(8) 1 calc R U P C 1
C156 C 0.0535(10) 0.1102(19) 0.4310(6) 0.051(4) Uani 0.521(8) 1 d . U P C 1
H15K H 0.072951 0.055326 0.437861 0.061 Uiso 0.521(8) 1 calc R U P C 1
H15L H 0.029665 0.096202 0.407305 0.061 Uiso 0.521(8) 1 calc R U P C 1
C157 C 0.0814(5) 0.1875(11) 0.4217(6) 0.056(4) Uani 0.521(8) 1 d . U P C 1
H15M H 0.096125 0.181352 0.393461 0.067 Uiso 0.521(8) 1 calc R U P C 1
H15N H 0.106140 0.199307 0.444874 0.067 Uiso 0.521(8) 1 calc R U P C 1
C158 C 0.0406(6) 0.2653(13) 0.4202(4) 0.060(4) Uani 0.521(8) 1 d . U P C 1
H15O H 0.053864 0.327142 0.416185 0.072 Uiso 0.521(8) 1 calc R U P C 1
H15P H 0.015764 0.253064 0.397186 0.072 Uiso 0.521(8) 1 calc R U P C 1
O30 O 0.0031(3) 0.3084(5) 0.4883(2) 0.071(3) Uani 0.521(8) 1 d . U P C 1
C159 C 0.0257(9) 0.1213(13) 0.4701(9) 0.056(3) Uani 0.479(8) 1 d . U P C 2
C160 C 0.0537(11) 0.111(2) 0.4385(8) 0.057(3) Uani 0.479(8) 1 d . U P C 2
H16A H 0.037663 0.071398 0.416189 0.069 Uiso 0.479(8) 1 calc R U P C 2
H16B H 0.082339 0.077926 0.449846 0.069 Uiso 0.479(8) 1 calc R U P C 2
C161 C 0.0696(7) 0.2015(14) 0.4161(8) 0.061(3) Uani 0.479(8) 1 d . U P C 2
H16C H 0.103895 0.212319 0.421533 0.073 Uiso 0.479(8) 1 calc R U P C 2
H16D H 0.062023 0.199903 0.384451 0.073 Uiso 0.479(8) 1 calc R U P C 2
C162 C 0.0438(7) 0.2660(13) 0.4357(6) 0.062(3) Uani 0.479(8) 1 d . U P C 2
H16E H 0.017830 0.287726 0.415483 0.074 Uiso 0.479(8) 1 calc R U P C 2
H16F H 0.063995 0.318820 0.444248 0.074 Uiso 0.479(8) 1 calc R U P C 2
C163 C 0.0234(6) 0.2225(12) 0.4760(6) 0.060(3) Uani 0.479(8) 1 d . U P C 2
H16G H 0.042148 0.241104 0.502502 0.071 Uiso 0.479(8) 1 calc R U P C 2
H16H H -0.009745 0.242288 0.478709 0.071 Uiso 0.479(8) 1 calc R U P C 2
O31 O 0.0064(2) 0.0638(5) 0.4894(2) 0.060(2) Uani 0.479(8) 1 d . U P C 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
C1 C11 1.534(4) . ?
C1 C2 1.535(4) . ?
C1 C7 1.541(4) . ?
C1 C6 1.541(4) . ?
C2 C3 1.535(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C44 1.529(4) . ?
C3 C9 1.541(4) . ?
C3 C4 1.542(4) . ?
C4 C5 1.532(4) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.533(5) . ?
C5 C10 1.537(5) . ?
C5 H5 1.0000 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.530(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C10 1.530(5) . ?
C8 C9 1.535(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 N1 1.468(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 O1 1.206(4) . ?
C12 N1 1.397(4) . ?
C12 C13 1.498(4) . ?
C13 C14 1.387(5) . ?
C13 C20 1.393(4) . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C18 1.395(4) . ?
C15 C16 1.499(4) . ?
C16 O2 1.208(4) . ?
C16 N2 1.394(4) . ?
C17 O3 1.213(4) . ?
C17 N2 1.395(4) . ?
C17 C18 1.493(4) . ?
C18 C19 1.387(4) . ?
C19 C20 1.391(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.492(4) . ?
C21 O4 1.208(4) . ?
C21 N1 1.399(4) . ?
C22 N2 1.466(4) . ?
C22 C23 1.531(5) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.536(4) . ?
C23 C28 1.538(4) . ?
C23 C29 1.542(4) . ?
C24 C25 1.536(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C33 1.533(5) . ?
C25 C26 1.538(4) . ?
C25 C31 1.543(4) . ?
C26 C27 1.536(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.534(5) . ?
C27 C28 1.536(5) . ?
C27 H27 1.0000 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.531(5) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.534(5) . ?
C30 C32 1.535(5) . ?
C30 H30 1.0000 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 N3 1.469(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 O5 1.210(4) . ?
C34 N3 1.398(4) . ?
C34 C35 1.499(4) . ?
C35 C36 1.388(4) . ?
C35 C42 1.393(4) . ?
C36 C37 1.387(4) . ?
C36 H36 0.9500 . ?
C37 C40 1.388(4) . ?
C37 C38 1.495(4) . ?
C38 O6 1.211(4) . ?
C38 N4 1.398(4) . ?
C39 O7 1.207(4) . ?
C39 N4 1.397(4) . ?
C39 C40 1.496(4) . ?
C40 C41 1.390(4) . ?
C41 C42 1.385(4) . ?
C41 H41 0.9500 . ?
C42 C43 1.497(4) . ?
C43 O8 1.209(4) . ?
C43 N3 1.394(4) . ?
C44 N4 1.466(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C55 1.532(4) . ?
C45 C46 1.538(4) . ?
C45 C51 1.539(4) . ?
C45 C50 1.544(4) . ?
C46 C47 1.535(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C88 1.533(5) . ?
C47 C48 1.538(4) . ?
C47 C53 1.539(4) . ?
C48 C49 1.532(5) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C54 1.529(4) . ?
C49 C50 1.532(4) . ?
C49 H49 1.0000 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.531(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.529(5) . ?
C52 C54 1.534(5) . ?
C52 H52 1.0000 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 N5 1.466(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 O9 1.208(4) . ?
C56 N5 1.402(4) . ?
C56 C57 1.498(4) . ?
C57 C58 1.389(4) . ?
C57 C64 1.392(4) . ?
C58 C59 1.385(4) . ?
C58 H58 0.9500 . ?
C59 C62 1.396(4) . ?
C59 C60 1.498(4) . ?
C60 O10 1.209(4) . ?
C60 N6 1.390(4) . ?
C61 O11 1.209(4) . ?
C61 N6 1.402(4) . ?
C61 C62 1.485(4) . ?
C62 C63 1.388(4) . ?
C63 C64 1.385(4) . ?
C63 H63 0.9500 . ?
C64 C65 1.491(4) . ?
C65 O12 1.209(4) . ?
C65 N5 1.394(4) . ?
C66 N6 1.465(4) . ?
C66 C67 1.532(5) . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 C73 1.540(4) . ?
C67 C68 1.542(4) . ?
C67 C72 1.547(4) . ?
C68 C69 1.530(4) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C69 C77 1.528(5) . ?
C69 C75 1.537(4) . ?
C69 C70 1.540(4) . ?
C70 C71 1.534(5) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
C71 C72 1.532(5) . ?
C71 C76 1.537(5) . ?
C71 H71 1.0000 . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.529(5) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 C75 1.536(5) . ?
C74 C76 1.540(5) . ?
C74 H74 1.0000 . ?
C75 H75A 0.9900 . ?
C75 H75B 0.9900 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 N7 1.471(4) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 O13 1.210(4) . ?
C78 N7 1.395(4) . ?
C78 C79 1.497(4) . ?
C79 C80 1.383(4) . ?
C79 C86 1.389(4) . ?
C80 C81 1.389(5) . ?
C80 H80 0.9500 . ?
C81 C84 1.391(4) . ?
C81 C82 1.499(4) . ?
C82 O14 1.212(4) . ?
C82 N8 1.395(4) . ?
C83 O15 1.209(4) . ?
C83 N8 1.399(4) . ?
C83 C84 1.490(4) . ?
C84 C85 1.386(4) . ?
C85 C86 1.389(5) . ?
C85 H85 0.9500 . ?
C86 C87 1.491(4) . ?
C87 O16 1.212(4) . ?
C87 N7 1.392(4) . ?
C88 N8 1.466(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 O17 1.208(4) . ?
C89 C90 1.513(5) . ?
C89 C93 1.513(5) . ?
C90 C91 1.528(5) . ?
C90 H90A 0.9900 . ?
C90 H90B 0.9900 . ?
C91 C92 1.533(5) . ?
C91 H91A 0.9900 . ?
C91 H91B 0.9900 . ?
C92 C93 1.516(5) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 O18 1.208(4) . ?
C94 C98 1.509(5) . ?
C94 C95 1.519(5) . ?
C95 C96 1.532(5) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 C97 1.526(5) . ?
C96 H96A 0.9900 . ?
C96 H96B 0.9900 . ?
C97 C98 1.534(5) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C99 O19 1.213(4) . ?
C99 C103 1.501(5) . ?
C99 C100 1.512(5) . ?
C100 C101 1.526(5) . ?
C100 H10C 0.9900 . ?
C100 H10D 0.9900 . ?
C101 C102 1.527(5) . ?
C101 H10E 0.9900 . ?
C101 H10F 0.9900 . ?
C102 C103 1.530(5) . ?
C102 H10G 0.9900 . ?
C102 H10H 0.9900 . ?
C103 H10I 0.9900 . ?
C103 H10J 0.9900 . ?
C104 O20 1.215(4) . ?
C104 C108 1.504(5) . ?
C104 C105 1.519(5) . ?
C105 C106 1.522(6) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
C106 C107 1.525(6) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C107 C108 1.518(5) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C109 O21 1.215(4) . ?
C109 C113 1.506(5) . ?
C109 C110 1.513(5) . ?
C110 C111 1.527(5) . ?
C110 H11C 0.9900 . ?
C110 H11D 0.9900 . ?
C111 C112 1.546(5) . ?
C111 H11E 0.9900 . ?
C111 H11F 0.9900 . ?
C112 C113 1.536(5) . ?
C112 H11G 0.9900 . ?
C112 H11H 0.9900 . ?
C113 H11I 0.9900 . ?
C113 H11J 0.9900 . ?
C114 O22 1.213(5) . ?
C114 C115 1.500(5) . ?
C114 C118 1.507(6) . ?
C115 C116 1.522(6) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C116 C117 1.487(6) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C117 C118 1.511(6) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?
C118 H11Q 0.9900 . ?
C118 H11R 0.9900 . ?
C119 O23 1.215(5) . ?
C119 C120 1.494(6) . ?
C119 C123 1.498(5) . ?
C120 C121 1.511(7) . ?
C120 H12A 0.9900 . ?
C120 H12B 0.9900 . ?
C121 C122 1.535(6) . ?
C121 H12C 0.9900 . ?
C121 H12D 0.9900 . ?
C122 C123 1.525(5) . ?
C122 H12E 0.9900 . ?
C122 H12F 0.9900 . ?
C123 H12G 0.9900 . ?
C123 H12H 0.9900 . ?
C124 O24 1.216(5) . ?
C124 C125 1.507(5) . ?
C124 C128 1.512(5) . ?
C125 C126 1.538(6) . ?
C125 H12I 0.9900 . ?
C125 H12J 0.9900 . ?
C126 C127 1.527(5) . ?
C126 H12K 0.9900 . ?
C126 H12L 0.9900 . ?
C127 C128 1.516(5) . ?
C127 H12M 0.9900 . ?
C127 H12N 0.9900 . ?
C128 H12O 0.9900 . ?
C128 H12P 0.9900 . ?
C129 O25 1.222(5) . ?
C129 C130 1.490(5) . ?
C129 C133 1.498(6) . ?
C130 C131 1.517(6) . ?
C130 H13A 0.9900 . ?
C130 H13B 0.9900 . ?
C131 C132 1.501(6) . ?
C131 H13C 0.9900 . ?
C131 H13D 0.9900 . ?
C132 C133 1.513(6) . ?
C132 H13E 0.9900 . ?
C132 H13F 0.9900 . ?
C133 H13G 0.9900 . ?
C133 H13H 0.9900 . ?
C134 O26 1.201(6) . ?
C134 C138 1.501(7) . ?
C134 C135 1.506(7) . ?
C135 C136 1.513(6) . ?
C135 H13I 0.9900 . ?
C135 H13J 0.9900 . ?
C136 C137 1.508(10) . ?
C136 H13K 0.9900 . ?
C136 H13L 0.9900 . ?
C137 C138 1.541(8) . ?
C137 H13M 0.9900 . ?
C137 H13N 0.9900 . ?
C138 H13O 0.9900 . ?
C138 H13P 0.9900 . ?
C139 O27 1.193(19) . ?
C139 C143 1.49(2) . ?
C139 C140 1.49(2) . ?
C140 C141 1.504(18) . ?
C140 H14A 0.9900 . ?
C140 H14B 0.9900 . ?
C141 C142 1.50(2) . ?
C141 H14C 0.9900 . ?
C141 H14D 0.9900 . ?
C142 C143 1.53(2) . ?
C142 H14E 0.9900 . ?
C142 H14F 0.9900 . ?
C143 H14G 0.9900 . ?
C143 H14H 0.9900 . ?
C144 O28 1.210(7) . ?
C144 C145 1.512(7) . ?
C144 C148 1.516(8) . ?
C145 C146 1.520(7) . ?
C145 H14I 0.9900 . ?
C145 H14J 0.9900 . ?
C146 C147 1.527(7) . ?
C146 H14K 0.9900 . ?
C146 H14L 0.9900 . ?
C147 C148 1.538(7) . ?
C147 H14M 0.9900 . ?
C147 H14N 0.9900 . ?
C148 H14O 0.9900 . ?
C148 H14P 0.9900 . ?
C149 O29 1.199(16) . ?
C149 C153 1.512(17) . ?
C149 C150 1.524(19) . ?
C150 C151 1.517(19) . ?
C150 H15A 0.9900 . ?
C150 H15B 0.9900 . ?
C151 C152 1.532(19) . ?
C151 H15C 0.9900 . ?
C151 H15D 0.9900 . ?
C152 C153 1.532(17) . ?
C152 H15E 0.9900 . ?
C152 H15F 0.9900 . ?
C153 H15G 0.9900 . ?
C153 H15H 0.9900 . ?
C154 O30 1.213(12) . ?
C154 C155 1.509(13) . ?
C154 C158 1.529(13) . ?
C155 C156 1.70(3) . ?
C155 H15I 0.9900 . ?
C155 H15J 0.9900 . ?
C156 C157 1.42(3) . ?
C156 H15K 0.9900 . ?
C156 H15L 0.9900 . ?
C157 C158 1.62(2) . ?
C157 H15M 0.9900 . ?
C157 H15N 0.9900 . ?
C158 H15O 0.9900 . ?
C158 H15P 0.9900 . ?
C159 O31 1.18(2) . ?
C159 C160 1.30(4) . ?
C159 C163 1.494(19) . ?
C160 C161 1.57(4) . ?
C160 H16A 0.9900 . ?
C160 H16B 0.9900 . ?
C161 C162 1.35(3) . ?
C161 H16C 0.9900 . ?
C161 H16D 0.9900 . ?
C162 C163 1.536(19) . ?
C162 H16E 0.9900 . ?
C162 H16F 0.9900 . ?
C163 H16G 0.9900 . ?
C163 H16H 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
C11 C1 C2 110.6(2) . . ?
C11 C1 C7 108.2(3) . . ?
C2 C1 C7 108.6(3) . . ?
C11 C1 C6 111.8(3) . . ?
C2 C1 C6 108.4(3) . . ?
C7 C1 C6 109.2(3) . . ?
C3 C2 C1 111.3(2) . . ?
C3 C2 H2A 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C3 C2 H2B 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C44 C3 C2 110.2(2) . . ?
C44 C3 C9 107.7(3) . . ?
C2 C3 C9 108.3(3) . . ?
C44 C3 C4 112.6(3) . . ?
C2 C3 C4 108.7(2) . . ?
C9 C3 C4 109.3(2) . . ?
C5 C4 C3 109.7(3) . . ?
C5 C4 H4A 109.7 . . ?
C3 C4 H4A 109.7 . . ?
C5 C4 H4B 109.7 . . ?
C3 C4 H4B 109.7 . . ?
H4A C4 H4B 108.2 . . ?
C4 C5 C6 109.4(2) . . ?
C4 C5 C10 109.8(3) . . ?
C6 C5 C10 109.7(3) . . ?
C4 C5 H5 109.3 . . ?
C6 C5 H5 109.3 . . ?
C10 C5 H5 109.3 . . ?
C5 C6 C1 110.0(3) . . ?
C5 C6 H6A 109.7 . . ?
C1 C6 H6A 109.7 . . ?
C5 C6 H6B 109.7 . . ?
C1 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C8 C7 C1 110.1(3) . . ?
C8 C7 H7A 109.6 . . ?
C1 C7 H7A 109.6 . . ?
C8 C7 H7B 109.6 . . ?
C1 C7 H7B 109.6 . . ?
H7A C7 H7B 108.1 . . ?
C7 C8 C10 109.9(3) . . ?
C7 C8 C9 109.1(3) . . ?
C10 C8 C9 109.4(3) . . ?
C7 C8 H8 109.5 . . ?
C10 C8 H8 109.5 . . ?
C9 C8 H8 109.5 . . ?
C8 C9 C3 110.2(3) . . ?
C8 C9 H9A 109.6 . . ?
C3 C9 H9A 109.6 . . ?
C8 C9 H9B 109.6 . . ?
C3 C9 H9B 109.6 . . ?
H9A C9 H9B 108.1 . . ?
C8 C10 C5 109.4(3) . . ?
C8 C10 H10A 109.8 . . ?
C5 C10 H10A 109.8 . . ?
C8 C10 H10B 109.8 . . ?
C5 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
N1 C11 C1 112.7(3) . . ?
N1 C11 H11A 109.0 . . ?
C1 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C1 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
O1 C12 N1 125.7(3) . . ?
O1 C12 C13 128.3(3) . . ?
N1 C12 C13 106.0(3) . . ?
C14 C13 C20 122.9(3) . . ?
C14 C13 C12 129.3(3) . . ?
C20 C13 C12 107.7(3) . . ?
C15 C14 C13 114.9(3) . . ?
C15 C14 H14 122.6 . . ?
C13 C14 H14 122.6 . . ?
C14 C15 C18 122.1(3) . . ?
C14 C15 C16 130.2(3) . . ?
C18 C15 C16 107.7(3) . . ?
O2 C16 N2 126.0(3) . . ?
O2 C16 C15 127.8(3) . . ?
N2 C16 C15 106.2(3) . . ?
O3 C17 N2 125.9(3) . . ?
O3 C17 C18 127.7(3) . . ?
N2 C17 C18 106.4(3) . . ?
C19 C18 C15 123.2(3) . . ?
C19 C18 C17 129.0(3) . . ?
C15 C18 C17 107.8(3) . . ?
C18 C19 C20 114.5(3) . . ?
C18 C19 H19 122.8 . . ?
C20 C19 H19 122.8 . . ?
C19 C20 C13 122.4(3) . . ?
C19 C20 C21 129.3(3) . . ?
C13 C20 C21 108.3(3) . . ?
O4 C21 N1 125.6(3) . . ?
O4 C21 C20 128.7(3) . . ?
N1 C21 C20 105.8(3) . . ?
N2 C22 C23 114.7(3) . . ?
N2 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
N2 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 110.6(3) . . ?
C22 C23 C28 111.9(3) . . ?
C24 C23 C28 108.7(3) . . ?
C22 C23 C29 107.9(3) . . ?
C24 C23 C29 109.0(3) . . ?
C28 C23 C29 108.7(3) . . ?
C23 C24 C25 111.1(2) . . ?
C23 C24 H24A 109.4 . . ?
C25 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
C25 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C33 C25 C24 110.5(2) . . ?
C33 C25 C26 112.2(3) . . ?
C24 C25 C26 108.2(2) . . ?
C33 C25 C31 107.9(3) . . ?
C24 C25 C31 109.2(3) . . ?
C26 C25 C31 108.6(3) . . ?
C27 C26 C25 110.2(3) . . ?
C27 C26 H26A 109.6 . . ?
C25 C26 H26A 109.6 . . ?
C27 C26 H26B 109.6 . . ?
C25 C26 H26B 109.6 . . ?
H26A C26 H26B 108.1 . . ?
C32 C27 C28 110.1(3) . . ?
C32 C27 C26 109.5(3) . . ?
C28 C27 C26 109.2(3) . . ?
C32 C27 H27 109.3 . . ?
C28 C27 H27 109.3 . . ?
C26 C27 H27 109.3 . . ?
C27 C28 C23 109.8(3) . . ?
C27 C28 H28A 109.7 . . ?
C23 C28 H28A 109.7 . . ?
C27 C28 H28B 109.7 . . ?
C23 C28 H28B 109.7 . . ?
H28A C28 H28B 108.2 . . ?
C30 C29 C23 110.5(3) . . ?
C30 C29 H29A 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 108.1 . . ?
C29 C30 C31 109.5(3) . . ?
C29 C30 C32 109.4(3) . . ?
C31 C30 C32 109.1(3) . . ?
C29 C30 H30 109.6 . . ?
C31 C30 H30 109.6 . . ?
C32 C30 H30 109.6 . . ?
C30 C31 C25 110.3(3) . . ?
C30 C31 H31A 109.6 . . ?
C25 C31 H31A 109.6 . . ?
C30 C31 H31B 109.6 . . ?
C25 C31 H31B 109.6 . . ?
H31A C31 H31B 108.1 . . ?
C27 C32 C30 109.3(3) . . ?
C27 C32 H32A 109.8 . . ?
C30 C32 H32A 109.8 . . ?
C27 C32 H32B 109.8 . . ?
C30 C32 H32B 109.8 . . ?
H32A C32 H32B 108.3 . . ?
N3 C33 C25 113.4(3) . . ?
N3 C33 H33A 108.9 . . ?
C25 C33 H33A 108.9 . . ?
N3 C33 H33B 108.9 . . ?
C25 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
O5 C34 N3 125.7(3) . . ?
O5 C34 C35 128.4(3) . . ?
N3 C34 C35 105.9(3) . . ?
C36 C35 C42 122.3(3) . . ?
C36 C35 C34 129.7(3) . . ?
C42 C35 C34 108.0(3) . . ?
C37 C36 C35 114.7(3) . . ?
C37 C36 H36 122.7 . . ?
C35 C36 H36 122.7 . . ?
C36 C37 C40 123.0(3) . . ?
C36 C37 C38 129.4(3) . . ?
C40 C37 C38 107.6(3) . . ?
O6 C38 N4 125.8(3) . . ?
O6 C38 C37 127.8(3) . . ?
N4 C38 C37 106.4(2) . . ?
O7 C39 N4 125.7(3) . . ?
O7 C39 C40 128.4(3) . . ?
N4 C39 C40 105.9(3) . . ?
C37 C40 C41 122.4(3) . . ?
C37 C40 C39 108.3(3) . . ?
C41 C40 C39 129.2(3) . . ?
C42 C41 C40 114.6(3) . . ?
C42 C41 H41 122.7 . . ?
C40 C41 H41 122.7 . . ?
C41 C42 C35 123.0(3) . . ?
C41 C42 C43 129.2(3) . . ?
C35 C42 C43 107.8(3) . . ?
O8 C43 N3 126.2(3) . . ?
O8 C43 C42 127.7(3) . . ?
N3 C43 C42 106.1(2) . . ?
N4 C44 C3 114.6(3) . . ?
N4 C44 H44A 108.6 . . ?
C3 C44 H44A 108.6 . . ?
N4 C44 H44B 108.6 . . ?
C3 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C55 C45 C46 111.1(2) . . ?
C55 C45 C51 107.8(3) . . ?
C46 C45 C51 108.4(3) . . ?
C55 C45 C50 111.5(3) . . ?
C46 C45 C50 108.8(3) . . ?
C51 C45 C50 109.3(2) . . ?
C12 N1 C21 112.0(3) . . ?
C12 N1 C11 124.4(3) . . ?
C21 N1 C11 123.7(3) . . ?
C16 N2 C17 111.7(3) . . ?
C16 N2 C22 124.8(3) . . ?
C17 N2 C22 122.9(3) . . ?
C43 N3 C34 111.9(2) . . ?
C43 N3 C33 123.4(2) . . ?
C34 N3 C33 124.7(3) . . ?
C39 N4 C38 111.5(2) . . ?
C39 N4 C44 123.5(3) . . ?
C38 N4 C44 124.6(2) . . ?
C47 C46 C45 110.8(2) . . ?
C47 C46 H46A 109.5 . . ?
C45 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 108.1 . . ?
C88 C47 C46 111.1(3) . . ?
C88 C47 C48 111.2(3) . . ?
C46 C47 C48 108.6(3) . . ?
C88 C47 C53 107.9(3) . . ?
C46 C47 C53 108.7(3) . . ?
C48 C47 C53 109.2(3) . . ?
C49 C48 C47 110.0(3) . . ?
C49 C48 H48A 109.7 . . ?
C47 C48 H48A 109.7 . . ?
C49 C48 H48B 109.7 . . ?
C47 C48 H48B 109.7 . . ?
H48A C48 H48B 108.2 . . ?
C54 C49 C50 109.6(3) . . ?
C54 C49 C48 109.6(3) . . ?
C50 C49 C48 109.5(2) . . ?
C54 C49 H49 109.4 . . ?
C50 C49 H49 109.4 . . ?
C48 C49 H49 109.4 . . ?
C49 C50 C45 109.8(3) . . ?
C49 C50 H50A 109.7 . . ?
C45 C50 H50A 109.7 . . ?
C49 C50 H50B 109.7 . . ?
C45 C50 H50B 109.7 . . ?
H50A C50 H50B 108.2 . . ?
C52 C51 C45 110.0(3) . . ?
C52 C51 H51A 109.7 . . ?
C45 C51 H51A 109.7 . . ?
C52 C51 H51B 109.7 . . ?
C45 C51 H51B 109.7 . . ?
H51A C51 H51B 108.2 . . ?
C53 C52 C51 108.8(3) . . ?
C53 C52 C54 109.6(3) . . ?
C51 C52 C54 110.1(3) . . ?
C53 C52 H52 109.5 . . ?
C51 C52 H52 109.5 . . ?
C54 C52 H52 109.5 . . ?
C52 C53 C47 110.1(3) . . ?
C52 C53 H53A 109.6 . . ?
C47 C53 H53A 109.6 . . ?
C52 C53 H53B 109.6 . . ?
C47 C53 H53B 109.6 . . ?
H53A C53 H53B 108.2 . . ?
C49 C54 C52 109.5(3) . . ?
C49 C54 H54A 109.8 . . ?
C52 C54 H54A 109.8 . . ?
C49 C54 H54B 109.8 . . ?
C52 C54 H54B 109.8 . . ?
H54A C54 H54B 108.2 . . ?
N5 C55 C45 114.1(3) . . ?
N5 C55 H55A 108.7 . . ?
C45 C55 H55A 108.7 . . ?
N5 C55 H55B 108.7 . . ?
C45 C55 H55B 108.7 . . ?
H55A C55 H55B 107.6 . . ?
O9 C56 N5 126.2(3) . . ?
O9 C56 C57 128.1(3) . . ?
N5 C56 C57 105.8(3) . . ?
C58 C57 C64 122.7(3) . . ?
C58 C57 C56 129.5(3) . . ?
C64 C57 C56 107.8(3) . . ?
C59 C58 C57 115.0(3) . . ?
C59 C58 H58 122.5 . . ?
C57 C58 H58 122.5 . . ?
C58 C59 C62 122.2(3) . . ?
C58 C59 C60 129.7(3) . . ?
C62 C59 C60 108.0(3) . . ?
O10 C60 N6 126.3(3) . . ?
O10 C60 C59 127.9(3) . . ?
N6 C60 C59 105.8(3) . . ?
O11 C61 N6 125.7(3) . . ?
O11 C61 C62 128.1(3) . . ?
N6 C61 C62 106.2(3) . . ?
C63 C62 C59 122.8(3) . . ?
C63 C62 C61 129.5(3) . . ?
C59 C62 C61 107.7(3) . . ?
C64 C63 C62 114.9(3) . . ?
C64 C63 H63 122.6 . . ?
C62 C63 H63 122.6 . . ?
C63 C64 C57 122.4(3) . . ?
C63 C64 C65 129.3(3) . . ?
C57 C64 C65 108.2(3) . . ?
O12 C65 N5 125.7(3) . . ?
O12 C65 C64 128.3(3) . . ?
N5 C65 C64 106.0(3) . . ?
N6 C66 C67 113.3(3) . . ?
N6 C66 H66A 108.9 . . ?
C67 C66 H66A 108.9 . . ?
N6 C66 H66B 108.9 . . ?
C67 C66 H66B 108.9 . . ?
H66A C66 H66B 107.7 . . ?
C66 C67 C73 108.5(3) . . ?
C66 C67 C68 111.0(3) . . ?
C73 C67 C68 108.8(3) . . ?
C66 C67 C72 111.3(3) . . ?
C73 C67 C72 108.5(3) . . ?
C68 C67 C72 108.6(3) . . ?
C69 C68 C67 110.9(2) . . ?
C69 C68 H68A 109.4 . . ?
C67 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C67 C68 H68B 109.4 . . ?
H68A C68 H68B 108.0 . . ?
C77 C69 C68 110.7(3) . . ?
C77 C69 C75 108.1(3) . . ?
C68 C69 C75 109.2(3) . . ?
C77 C69 C70 111.6(3) . . ?
C68 C69 C70 108.8(3) . . ?
C75 C69 C70 108.4(3) . . ?
C71 C70 C69 110.2(3) . . ?
C71 C70 H70A 109.6 . . ?
C69 C70 H70A 109.6 . . ?
C71 C70 H70B 109.6 . . ?
C69 C70 H70B 109.6 . . ?
H70A C70 H70B 108.1 . . ?
C72 C71 C70 109.3(3) . . ?
C72 C71 C76 109.8(3) . . ?
C70 C71 C76 109.7(3) . . ?
C72 C71 H71 109.3 . . ?
C70 C71 H71 109.3 . . ?
C76 C71 H71 109.3 . . ?
C71 C72 C67 110.0(3) . . ?
C71 C72 H72A 109.7 . . ?
C67 C72 H72A 109.7 . . ?
C71 C72 H72B 109.7 . . ?
C67 C72 H72B 109.7 . . ?
H72A C72 H72B 108.2 . . ?
C74 C73 C67 110.5(3) . . ?
C74 C73 H73A 109.6 . . ?
C67 C73 H73A 109.6 . . ?
C74 C73 H73B 109.6 . . ?
C67 C73 H73B 109.6 . . ?
H73A C73 H73B 108.1 . . ?
C73 C74 C75 109.5(3) . . ?
C73 C74 C76 109.7(3) . . ?
C75 C74 C76 109.0(3) . . ?
C73 C74 H74 109.5 . . ?
C75 C74 H74 109.5 . . ?
C76 C74 H74 109.5 . . ?
C74 C75 C69 110.5(3) . . ?
C74 C75 H75A 109.6 . . ?
C69 C75 H75A 109.6 . . ?
C74 C75 H75B 109.6 . . ?
C69 C75 H75B 109.6 . . ?
H75A C75 H75B 108.1 . . ?
C71 C76 C74 109.0(3) . . ?
C71 C76 H76A 109.9 . . ?
C74 C76 H76A 109.9 . . ?
C71 C76 H76B 109.9 . . ?
C74 C76 H76B 109.9 . . ?
H76A C76 H76B 108.3 . . ?
N7 C77 C69 114.5(3) . . ?
N7 C77 H77A 108.6 . . ?
C69 C77 H77A 108.6 . . ?
N7 C77 H77B 108.6 . . ?
C69 C77 H77B 108.6 . . ?
H77A C77 H77B 107.6 . . ?
O13 C78 N7 125.5(3) . . ?
O13 C78 C79 128.3(3) . . ?
N7 C78 C79 106.1(3) . . ?
C80 C79 C86 122.4(3) . . ?
C80 C79 C78 129.8(3) . . ?
C86 C79 C78 107.7(3) . . ?
C79 C80 C81 114.9(3) . . ?
C79 C80 H80 122.5 . . ?
C81 C80 H80 122.5 . . ?
C80 C81 C84 122.6(3) . . ?
C80 C81 C82 129.7(3) . . ?
C84 C81 C82 107.6(3) . . ?
O14 C82 N8 126.0(3) . . ?
O14 C82 C81 128.0(3) . . ?
N8 C82 C81 106.0(3) . . ?
O15 C83 N8 125.9(3) . . ?
O15 C83 C84 128.3(3) . . ?
N8 C83 C84 105.8(3) . . ?
C85 C84 C81 122.5(3) . . ?
C85 C84 C83 129.2(3) . . ?
C81 C84 C83 108.3(3) . . ?
C84 C85 C86 114.6(3) . . ?
C84 C85 H85 122.7 . . ?
C86 C85 H85 122.7 . . ?
C79 C86 C85 122.9(3) . . ?
C79 C86 C87 108.0(3) . . ?
C85 C86 C87 129.2(3) . . ?
O16 C87 N7 126.1(3) . . ?
O16 C87 C86 127.6(3) . . ?
N7 C87 C86 106.3(3) . . ?
N8 C88 C47 113.2(3) . . ?
N8 C88 H88A 108.9 . . ?
C47 C88 H88A 108.9 . . ?
N8 C88 H88B 108.9 . . ?
C47 C88 H88B 108.9 . . ?
H88A C88 H88B 107.8 . . ?
C65 N5 C56 111.9(3) . . ?
C65 N5 C55 123.7(3) . . ?
C56 N5 C55 124.3(3) . . ?
C60 N6 C61 111.9(3) . . ?
C60 N6 C66 124.6(3) . . ?
C61 N6 C66 123.5(3) . . ?
C87 N7 C78 111.6(3) . . ?
C87 N7 C77 123.9(3) . . ?
C78 N7 C77 124.2(3) . . ?
C82 N8 C83 111.8(3) . . ?
C82 N8 C88 124.9(3) . . ?
C83 N8 C88 123.3(3) . . ?
O17 C89 C90 125.8(4) . . ?
O17 C89 C93 125.9(4) . . ?
C90 C89 C93 108.2(3) . . ?
C89 C90 C91 104.5(3) . . ?
C89 C90 H90A 110.8 . . ?
C91 C90 H90A 110.8 . . ?
C89 C90 H90B 110.8 . . ?
C91 C90 H90B 110.8 . . ?
H90A C90 H90B 108.9 . . ?
C90 C91 C92 103.0(3) . . ?
C90 C91 H91A 111.2 . . ?
C92 C91 H91A 111.2 . . ?
C90 C91 H91B 111.2 . . ?
C92 C91 H91B 111.2 . . ?
H91A C91 H91B 109.1 . . ?
C93 C92 C91 103.6(3) . . ?
C93 C92 H92A 111.0 . . ?
C91 C92 H92A 111.0 . . ?
C93 C92 H92B 111.0 . . ?
C91 C92 H92B 111.0 . . ?
H92A C92 H92B 109.0 . . ?
C89 C93 C92 105.2(3) . . ?
C89 C93 H93A 110.7 . . ?
C92 C93 H93A 110.7 . . ?
C89 C93 H93B 110.7 . . ?
C92 C93 H93B 110.7 . . ?
H93A C93 H93B 108.8 . . ?
O18 C94 C98 125.8(3) . . ?
O18 C94 C95 125.7(3) . . ?
C98 C94 C95 108.4(3) . . ?
C94 C95 C96 105.1(3) . . ?
C94 C95 H95A 110.7 . . ?
C96 C95 H95A 110.7 . . ?
C94 C95 H95B 110.7 . . ?
C96 C95 H95B 110.7 . . ?
H95A C95 H95B 108.8 . . ?
C97 C96 C95 103.8(3) . . ?
C97 C96 H96A 111.0 . . ?
C95 C96 H96A 111.0 . . ?
C97 C96 H96B 111.0 . . ?
C95 C96 H96B 111.0 . . ?
H96A C96 H96B 109.0 . . ?
C96 C97 C98 103.3(3) . . ?
C96 C97 H97A 111.1 . . ?
C98 C97 H97A 111.1 . . ?
C96 C97 H97B 111.1 . . ?
C98 C97 H97B 111.1 . . ?
H97A C97 H97B 109.1 . . ?
C94 C98 C97 104.3(3) . . ?
C94 C98 H98A 110.9 . . ?
C97 C98 H98A 110.9 . . ?
C94 C98 H98B 110.9 . . ?
C97 C98 H98B 110.9 . . ?
H98A C98 H98B 108.9 . . ?
O19 C99 C103 125.6(3) . . ?
O19 C99 C100 126.0(4) . . ?
C103 C99 C100 108.3(3) . . ?
C99 C100 C101 104.9(3) . . ?
C99 C100 H10C 110.8 . . ?
C101 C100 H10C 110.8 . . ?
C99 C100 H10D 110.8 . . ?
C101 C100 H10D 110.8 . . ?
H10C C100 H10D 108.8 . . ?
C100 C101 C102 102.8(3) . . ?
C100 C101 H10E 111.2 . . ?
C102 C101 H10E 111.2 . . ?
C100 C101 H10F 111.2 . . ?
C102 C101 H10F 111.2 . . ?
H10E C101 H10F 109.1 . . ?
C101 C102 C103 103.9(3) . . ?
C101 C102 H10G 111.0 . . ?
C103 C102 H10G 111.0 . . ?
C101 C102 H10H 111.0 . . ?
C103 C102 H10H 111.0 . . ?
H10G C102 H10H 109.0 . . ?
C99 C103 C102 105.1(3) . . ?
C99 C103 H10I 110.7 . . ?
C102 C103 H10I 110.7 . . ?
C99 C103 H10J 110.7 . . ?
C102 C103 H10J 110.7 . . ?
H10I C103 H10J 108.8 . . ?
O20 C104 C108 126.0(3) . . ?
O20 C104 C105 126.1(4) . . ?
C108 C104 C105 107.8(3) . . ?
C104 C105 C106 104.7(3) . . ?
C104 C105 H10K 110.8 . . ?
C106 C105 H10K 110.8 . . ?
C104 C105 H10L 110.8 . . ?
C106 C105 H10L 110.8 . . ?
H10K C105 H10L 108.9 . . ?
C105 C106 C107 104.2(3) . . ?
C105 C106 H10M 110.9 . . ?
C107 C106 H10M 110.9 . . ?
C105 C106 H10N 110.9 . . ?
C107 C106 H10N 110.9 . . ?
H10M C106 H10N 108.9 . . ?
C108 C107 C106 102.3(3) . . ?
C108 C107 H10O 111.3 . . ?
C106 C107 H10O 111.3 . . ?
C108 C107 H10P 111.3 . . ?
C106 C107 H10P 111.3 . . ?
H10O C107 H10P 109.2 . . ?
C104 C108 C107 105.0(3) . . ?
C104 C108 H10Q 110.8 . . ?
C107 C108 H10Q 110.8 . . ?
C104 C108 H10R 110.8 . . ?
C107 C108 H10R 110.8 . . ?
H10Q C108 H10R 108.8 . . ?
O21 C109 C113 125.1(4) . . ?
O21 C109 C110 125.8(3) . . ?
C113 C109 C110 109.1(3) . . ?
C109 C110 C111 104.4(3) . . ?
C109 C110 H11C 110.9 . . ?
C111 C110 H11C 110.9 . . ?
C109 C110 H11D 110.9 . . ?
C111 C110 H11D 110.9 . . ?
H11C C110 H11D 108.9 . . ?
C110 C111 C112 103.4(3) . . ?
C110 C111 H11E 111.1 . . ?
C112 C111 H11E 111.1 . . ?
C110 C111 H11F 111.1 . . ?
C112 C111 H11F 111.1 . . ?
H11E C111 H11F 109.0 . . ?
C113 C112 C111 102.8(3) . . ?
C113 C112 H11G 111.2 . . ?
C111 C112 H11G 111.2 . . ?
C113 C112 H11H 111.2 . . ?
C111 C112 H11H 111.2 . . ?
H11G C112 H11H 109.1 . . ?
C109 C113 C112 104.8(3) . . ?
C109 C113 H11I 110.8 . . ?
C112 C113 H11I 110.8 . . ?
C109 C113 H11J 110.8 . . ?
C112 C113 H11J 110.8 . . ?
H11I C113 H11J 108.9 . . ?
O22 C114 C115 125.9(4) . . ?
O22 C114 C118 126.0(4) . . ?
C115 C114 C118 108.2(4) . . ?
C114 C115 C116 106.0(4) . . ?
C114 C115 H11K 110.5 . . ?
C116 C115 H11K 110.5 . . ?
C114 C115 H11L 110.5 . . ?
C116 C115 H11L 110.5 . . ?
H11K C115 H11L 108.7 . . ?
C117 C116 C115 105.3(4) . . ?
C117 C116 H11M 110.7 . . ?
C115 C116 H11M 110.7 . . ?
C117 C116 H11N 110.7 . . ?
C115 C116 H11N 110.7 . . ?
H11M C116 H11N 108.8 . . ?
C116 C117 C118 106.0(4) . . ?
C116 C117 H11O 110.5 . . ?
C118 C117 H11O 110.5 . . ?
C116 C117 H11P 110.5 . . ?
C118 C117 H11P 110.5 . . ?
H11O C117 H11P 108.7 . . ?
C114 C118 C117 105.1(3) . . ?
C114 C118 H11Q 110.7 . . ?
C117 C118 H11Q 110.7 . . ?
C114 C118 H11R 110.7 . . ?
C117 C118 H11R 110.7 . . ?
H11Q C118 H11R 108.8 . . ?
O23 C119 C120 127.1(4) . . ?
O23 C119 C123 124.7(4) . . ?
C120 C119 C123 108.2(3) . . ?
C119 C120 C121 105.0(3) . . ?
C119 C120 H12A 110.7 . . ?
C121 C120 H12A 110.7 . . ?
C119 C120 H12B 110.7 . . ?
C121 C120 H12B 110.7 . . ?
H12A C120 H12B 108.8 . . ?
C120 C121 C122 102.6(3) . . ?
C120 C121 H12C 111.2 . . ?
C122 C121 H12C 111.2 . . ?
C120 C121 H12D 111.2 . . ?
C122 C121 H12D 111.2 . . ?
H12C C121 H12D 109.2 . . ?
C123 C122 C121 103.5(3) . . ?
C123 C122 H12E 111.1 . . ?
C121 C122 H12E 111.1 . . ?
C123 C122 H12F 111.1 . . ?
C121 C122 H12F 111.1 . . ?
H12E C122 H12F 109.0 . . ?
C119 C123 C122 105.6(3) . . ?
C119 C123 H12G 110.6 . . ?
C122 C123 H12G 110.6 . . ?
C119 C123 H12H 110.6 . . ?
C122 C123 H12H 110.6 . . ?
H12G C123 H12H 108.8 . . ?
O24 C124 C125 125.6(4) . . ?
O24 C124 C128 125.3(4) . . ?
C125 C124 C128 109.1(3) . . ?
C124 C125 C126 104.8(3) . . ?
C124 C125 H12I 110.8 . . ?
C126 C125 H12I 110.8 . . ?
C124 C125 H12J 110.8 . . ?
C126 C125 H12J 110.8 . . ?
H12I C125 H12J 108.9 . . ?
C127 C126 C125 103.4(3) . . ?
C127 C126 H12K 111.1 . . ?
C125 C126 H12K 111.1 . . ?
C127 C126 H12L 111.1 . . ?
C125 C126 H12L 111.1 . . ?
H12K C126 H12L 109.0 . . ?
C128 C127 C126 104.9(3) . . ?
C128 C127 H12M 110.8 . . ?
C126 C127 H12M 110.8 . . ?
C128 C127 H12N 110.8 . . ?
C126 C127 H12N 110.8 . . ?
H12M C127 H12N 108.8 . . ?
C124 C128 C127 104.7(3) . . ?
C124 C128 H12O 110.8 . . ?
C127 C128 H12O 110.8 . . ?
C124 C128 H12P 110.8 . . ?
C127 C128 H12P 110.8 . . ?
H12O C128 H12P 108.9 . . ?
O25 C129 C130 126.0(4) . . ?
O25 C129 C133 124.9(4) . . ?
C130 C129 C133 109.0(4) . . ?
C129 C130 C131 105.6(4) . . ?
C129 C130 H13A 110.6 . . ?
C131 C130 H13A 110.6 . . ?
C129 C130 H13B 110.6 . . ?
C131 C130 H13B 110.6 . . ?
H13A C130 H13B 108.8 . . ?
C132 C131 C130 104.1(4) . . ?
C132 C131 H13C 110.9 . . ?
C130 C131 H13C 110.9 . . ?
C132 C131 H13D 110.9 . . ?
C130 C131 H13D 110.9 . . ?
H13C C131 H13D 108.9 . . ?
C131 C132 C133 105.3(4) . . ?
C131 C132 H13E 110.7 . . ?
C133 C132 H13E 110.7 . . ?
C131 C132 H13F 110.7 . . ?
C133 C132 H13F 110.7 . . ?
H13E C132 H13F 108.8 . . ?
C129 C133 C132 104.2(4) . . ?
C129 C133 H13G 110.9 . . ?
C132 C133 H13G 110.9 . . ?
C129 C133 H13H 110.9 . . ?
C132 C133 H13H 110.9 . . ?
H13G C133 H13H 108.9 . . ?
O26 C134 C138 125.8(6) . . ?
O26 C134 C135 126.0(6) . . ?
C138 C134 C135 108.2(4) . . ?
C134 C135 C136 105.2(4) . . ?
C134 C135 H13I 110.7 . . ?
C136 C135 H13I 110.7 . . ?
C134 C135 H13J 110.7 . . ?
C136 C135 H13J 110.7 . . ?
H13I C135 H13J 108.8 . . ?
C137 C136 C135 104.9(5) . . ?
C137 C136 H13K 110.8 . . ?
C135 C136 H13K 110.8 . . ?
C137 C136 H13L 110.8 . . ?
C135 C136 H13L 110.8 . . ?
H13K C136 H13L 108.8 . . ?
C136 C137 C138 102.7(6) . . ?
C136 C137 H13M 111.2 . . ?
C138 C137 H13M 111.2 . . ?
C136 C137 H13N 111.2 . . ?
C138 C137 H13N 111.2 . . ?
H13M C137 H13N 109.1 . . ?
C134 C138 C137 104.7(4) . . ?
C134 C138 H13O 110.8 . . ?
C137 C138 H13O 110.8 . . ?
C134 C138 H13P 110.8 . . ?
C137 C138 H13P 110.8 . . ?
H13O C138 H13P 108.9 . . ?
O27 C139 C143 125(3) . . ?
O27 C139 C140 123(2) . . ?
C143 C139 C140 110.2(16) . . ?
C139 C140 C141 105.5(17) . . ?
C139 C140 H14A 110.6 . . ?
C141 C140 H14A 110.6 . . ?
C139 C140 H14B 110.6 . . ?
C141 C140 H14B 110.6 . . ?
H14A C140 H14B 108.8 . . ?
C142 C141 C140 109.7(18) . . ?
C142 C141 H14C 109.7 . . ?
C140 C141 H14C 109.7 . . ?
C142 C141 H14D 109.7 . . ?
C140 C141 H14D 109.7 . . ?
H14C C141 H14D 108.2 . . ?
C141 C142 C143 106.7(17) . . ?
C141 C142 H14E 110.4 . . ?
C143 C142 H14E 110.4 . . ?
C141 C142 H14F 110.4 . . ?
C143 C142 H14F 110.4 . . ?
H14E C142 H14F 108.6 . . ?
C139 C143 C142 106.8(16) . . ?
C139 C143 H14G 110.4 . . ?
C142 C143 H14G 110.4 . . ?
C139 C143 H14H 110.4 . . ?
C142 C143 H14H 110.4 . . ?
H14G C143 H14H 108.6 . . ?
O28 C144 C145 125.4(5) . . ?
O28 C144 C148 125.8(5) . . ?
C145 C144 C148 108.8(5) . . ?
C144 C145 C146 105.6(4) . . ?
C144 C145 H14I 110.6 . . ?
C146 C145 H14I 110.6 . . ?
C144 C145 H14J 110.6 . . ?
C146 C145 H14J 110.6 . . ?
H14I C145 H14J 108.7 . . ?
C145 C146 C147 104.3(4) . . ?
C145 C146 H14K 110.9 . . ?
C147 C146 H14K 110.9 . . ?
C145 C146 H14L 110.9 . . ?
C147 C146 H14L 110.9 . . ?
H14K C146 H14L 108.9 . . ?
C146 C147 C148 104.9(4) . . ?
C146 C147 H14M 110.8 . . ?
C148 C147 H14M 110.8 . . ?
C146 C147 H14N 110.8 . . ?
C148 C147 H14N 110.8 . . ?
H14M C147 H14N 108.8 . . ?
C144 C148 C147 104.7(5) . . ?
C144 C148 H14O 110.8 . . ?
C147 C148 H14O 110.8 . . ?
C144 C148 H14P 110.8 . . ?
C147 C148 H14P 110.8 . . ?
H14O C148 H14P 108.9 . . ?
O29 C149 C153 125.8(17) . . ?
O29 C149 C150 125.9(19) . . ?
C153 C149 C150 108.3(13) . . ?
C151 C150 C149 105.3(15) . . ?
C151 C150 H15A 110.7 . . ?
C149 C150 H15A 110.7 . . ?
C151 C150 H15B 110.7 . . ?
C149 C150 H15B 110.7 . . ?
H15A C150 H15B 108.8 . . ?
C150 C151 C152 104.1(16) . . ?
C150 C151 H15C 110.9 . . ?
C152 C151 H15C 110.9 . . ?
C150 C151 H15D 110.9 . . ?
C152 C151 H15D 110.9 . . ?
H15C C151 H15D 108.9 . . ?
C153 C152 C151 103.7(16) . . ?
C153 C152 H15E 111.0 . . ?
C151 C152 H15E 111.0 . . ?
C153 C152 H15F 111.0 . . ?
C151 C152 H15F 111.0 . . ?
H15E C152 H15F 109.0 . . ?
C149 C153 C152 104.5(13) . . ?
C149 C153 H15G 110.8 . . ?
C152 C153 H15G 110.8 . . ?
C149 C153 H15H 110.8 . . ?
C152 C153 H15H 110.8 . . ?
H15G C153 H15H 108.9 . . ?
O30 C154 C155 125.2(13) . . ?
O30 C154 C158 129.7(12) . . ?
C155 C154 C158 104.9(10) . . ?
C154 C155 C156 104.0(14) . . ?
C154 C155 H15I 111.0 . . ?
C156 C155 H15I 111.0 . . ?
C154 C155 H15J 111.0 . . ?
C156 C155 H15J 111.0 . . ?
H15I C155 H15J 109.0 . . ?
C157 C156 C155 97.5(15) . . ?
C157 C156 H15K 112.3 . . ?
C155 C156 H15K 112.3 . . ?
C157 C156 H15L 112.3 . . ?
C155 C156 H15L 112.3 . . ?
H15K C156 H15L 109.9 . . ?
C156 C157 C158 99.3(16) . . ?
C156 C157 H15M 111.9 . . ?
C158 C157 H15M 111.9 . . ?
C156 C157 H15N 111.9 . . ?
C158 C157 H15N 111.9 . . ?
H15M C157 H15N 109.6 . . ?
C154 C158 C157 100.0(10) . . ?
C154 C158 H15O 111.8 . . ?
C157 C158 H15O 111.8 . . ?
C154 C158 H15P 111.8 . . ?
C157 C158 H15P 111.8 . . ?
H15O C158 H15P 109.5 . . ?
O31 C159 C160 128(2) . . ?
O31 C159 C163 128(2) . . ?
C160 C159 C163 104(2) . . ?
C159 C160 C161 116(2) . . ?
C159 C160 H16A 108.4 . . ?
C161 C160 H16A 108.4 . . ?
C159 C160 H16B 108.4 . . ?
C161 C160 H16B 108.4 . . ?
H16A C160 H16B 107.5 . . ?
C162 C161 C160 102.6(19) . . ?
C162 C161 H16C 111.3 . . ?
C160 C161 H16C 111.3 . . ?
C162 C161 H16D 111.3 . . ?
C160 C161 H16D 111.3 . . ?
H16C C161 H16D 109.2 . . ?
C161 C162 C163 107.9(17) . . ?
C161 C162 H16E 110.1 . . ?
C163 C162 H16E 110.1 . . ?
C161 C162 H16F 110.1 . . ?
C163 C162 H16F 110.1 . . ?
H16E C162 H16F 108.4 . . ?
C159 C163 C162 107.0(17) . . ?
C159 C163 H16G 110.3 . . ?
C162 C163 H16G 110.3 . . ?
C159 C163 H16H 110.3 . . ?
C162 C163 H16H 110.3 . . ?
H16G C163 H16H 108.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 C3 -177.9(3) . . . . ?
C7 C1 C2 C3 -59.2(3) . . . . ?
C6 C1 C2 C3 59.2(3) . . . . ?
C1 C2 C3 C44 176.8(3) . . . . ?
C1 C2 C3 C9 59.3(3) . . . . ?
C1 C2 C3 C4 -59.4(3) . . . . ?
C44 C3 C4 C5 -178.4(3) . . . . ?
C2 C3 C4 C5 59.3(3) . . . . ?
C9 C3 C4 C5 -58.7(3) . . . . ?
C3 C4 C5 C6 -60.6(3) . . . . ?
C3 C4 C5 C10 59.9(3) . . . . ?
C4 C5 C6 C1 60.8(3) . . . . ?
C10 C5 C6 C1 -59.7(3) . . . . ?
C11 C1 C6 C5 178.6(3) . . . . ?
C2 C1 C6 C5 -59.3(3) . . . . ?
C7 C1 C6 C5 58.8(3) . . . . ?
C11 C1 C7 C8 179.3(3) . . . . ?
C2 C1 C7 C8 59.2(3) . . . . ?
C6 C1 C7 C8 -58.7(3) . . . . ?
C1 C7 C8 C10 59.6(3) . . . . ?
C1 C7 C8 C9 -60.4(4) . . . . ?
C7 C8 C9 C3 60.6(3) . . . . ?
C10 C8 C9 C3 -59.7(3) . . . . ?
C44 C3 C9 C8 -178.5(3) . . . . ?
C2 C3 C9 C8 -59.4(3) . . . . ?
C4 C3 C9 C8 58.9(3) . . . . ?
C7 C8 C10 C5 -59.7(4) . . . . ?
C9 C8 C10 C5 60.1(4) . . . . ?
C4 C5 C10 C8 -60.5(4) . . . . ?
C6 C5 C10 C8 59.8(4) . . . . ?
C2 C1 C11 N1 -53.4(3) . . . . ?
C7 C1 C11 N1 -172.2(3) . . . . ?
C6 C1 C11 N1 67.5(3) . . . . ?
O1 C12 C13 C14 2.4(6) . . . . ?
N1 C12 C13 C14 -176.5(3) . . . . ?
O1 C12 C13 C20 -179.8(3) . . . . ?
N1 C12 C13 C20 1.3(3) . . . . ?
C20 C13 C14 C15 0.7(5) . . . . ?
C12 C13 C14 C15 178.2(3) . . . . ?
C13 C14 C15 C18 -0.8(5) . . . . ?
C13 C14 C15 C16 -179.3(3) . . . . ?
C14 C15 C16 O2 -2.1(6) . . . . ?
C18 C15 C16 O2 179.2(3) . . . . ?
C14 C15 C16 N2 178.5(3) . . . . ?
C18 C15 C16 N2 -0.3(3) . . . . ?
C14 C15 C18 C19 0.5(5) . . . . ?
C16 C15 C18 C19 179.3(3) . . . . ?
C14 C15 C18 C17 178.7(3) . . . . ?
C16 C15 C18 C17 -2.4(3) . . . . ?
O3 C17 C18 C19 4.3(6) . . . . ?
N2 C17 C18 C19 -177.6(3) . . . . ?
O3 C17 C18 C15 -173.9(3) . . . . ?
N2 C17 C18 C15 4.2(3) . . . . ?
C15 C18 C19 C20 -0.1(4) . . . . ?
C17 C18 C19 C20 -177.9(3) . . . . ?
C18 C19 C20 C13 0.0(4) . . . . ?
C18 C19 C20 C21 179.5(3) . . . . ?
C14 C13 C20 C19 -0.3(5) . . . . ?
C12 C13 C20 C19 -178.3(3) . . . . ?
C14 C13 C20 C21 -180.0(3) . . . . ?
C12 C13 C20 C21 2.1(3) . . . . ?
C19 C20 C21 O4 -5.6(6) . . . . ?
C13 C20 C21 O4 174.0(3) . . . . ?
C19 C20 C21 N1 175.7(3) . . . . ?
C13 C20 C21 N1 -4.7(3) . . . . ?
N2 C22 C23 C24 53.2(3) . . . . ?
N2 C22 C23 C28 -68.2(4) . . . . ?
N2 C22 C23 C29 172.3(3) . . . . ?
C22 C23 C24 C25 176.9(2) . . . . ?
C28 C23 C24 C25 -59.9(3) . . . . ?
C29 C23 C24 C25 58.4(3) . . . . ?
C23 C24 C25 C33 -177.1(2) . . . . ?
C23 C24 C25 C26 59.7(3) . . . . ?
C23 C24 C25 C31 -58.5(3) . . . . ?
C33 C25 C26 C27 178.2(3) . . . . ?
C24 C25 C26 C27 -59.6(3) . . . . ?
C31 C25 C26 C27 58.9(3) . . . . ?
C25 C26 C27 C32 -60.1(3) . . . . ?
C25 C26 C27 C28 60.6(3) . . . . ?
C32 C27 C28 C23 60.0(3) . . . . ?
C26 C27 C28 C23 -60.2(3) . . . . ?
C22 C23 C28 C27 -178.1(3) . . . . ?
C24 C23 C28 C27 59.5(3) . . . . ?
C29 C23 C28 C27 -59.0(3) . . . . ?
C22 C23 C29 C30 -178.9(3) . . . . ?
C24 C23 C29 C30 -58.7(3) . . . . ?
C28 C23 C29 C30 59.6(4) . . . . ?
C23 C29 C30 C31 59.5(3) . . . . ?
C23 C29 C30 C32 -60.0(4) . . . . ?
C29 C30 C31 C25 -59.3(3) . . . . ?
C32 C30 C31 C25 60.4(3) . . . . ?
C33 C25 C31 C30 178.7(3) . . . . ?
C24 C25 C31 C30 58.5(3) . . . . ?
C26 C25 C31 C30 -59.3(3) . . . . ?
C28 C27 C32 C30 -59.7(4) . . . . ?
C26 C27 C32 C30 60.4(4) . . . . ?
C29 C30 C32 C27 59.3(4) . . . . ?
C31 C30 C32 C27 -60.5(4) . . . . ?
C24 C25 C33 N3 -49.1(3) . . . . ?
C26 C25 C33 N3 71.8(3) . . . . ?
C31 C25 C33 N3 -168.5(3) . . . . ?
O5 C34 C35 C36 2.5(6) . . . . ?
N3 C34 C35 C36 -177.2(3) . . . . ?
O5 C34 C35 C42 -179.1(3) . . . . ?
N3 C34 C35 C42 1.2(3) . . . . ?
C42 C35 C36 C37 -0.6(4) . . . . ?
C34 C35 C36 C37 177.6(3) . . . . ?
C35 C36 C37 C40 -0.2(4) . . . . ?
C35 C36 C37 C38 -179.2(3) . . . . ?
C36 C37 C38 O6 -3.8(6) . . . . ?
C40 C37 C38 O6 177.1(3) . . . . ?
C36 C37 C38 N4 176.4(3) . . . . ?
C40 C37 C38 N4 -2.7(3) . . . . ?
C36 C37 C40 C41 0.9(5) . . . . ?
C38 C37 C40 C41 -179.9(3) . . . . ?
C36 C37 C40 C39 -179.7(3) . . . . ?
C38 C37 C40 C39 -0.5(3) . . . . ?
O7 C39 C40 C37 -174.9(3) . . . . ?
N4 C39 C40 C37 3.5(3) . . . . ?
O7 C39 C40 C41 4.5(6) . . . . ?
N4 C39 C40 C41 -177.1(3) . . . . ?
C37 C40 C41 C42 -0.6(4) . . . . ?
C39 C40 C41 C42 -180.0(3) . . . . ?
C40 C41 C42 C35 -0.2(4) . . . . ?
C40 C41 C42 C43 179.6(3) . . . . ?
C36 C35 C42 C41 0.9(5) . . . . ?
C34 C35 C42 C41 -177.7(3) . . . . ?
C36 C35 C42 C43 -178.9(3) . . . . ?
C34 C35 C42 C43 2.5(3) . . . . ?
C41 C42 C43 O8 -6.8(5) . . . . ?
C35 C42 C43 O8 173.0(3) . . . . ?
C41 C42 C43 N3 174.9(3) . . . . ?
C35 C42 C43 N3 -5.3(3) . . . . ?
C2 C3 C44 N4 58.0(3) . . . . ?
C9 C3 C44 N4 175.9(2) . . . . ?
C4 C3 C44 N4 -63.5(3) . . . . ?
O1 C12 N1 C21 176.6(3) . . . . ?
C13 C12 N1 C21 -4.5(3) . . . . ?
O1 C12 N1 C11 -4.8(5) . . . . ?
C13 C12 N1 C11 174.1(3) . . . . ?
O4 C21 N1 C12 -173.1(3) . . . . ?
C20 C21 N1 C12 5.8(3) . . . . ?
O4 C21 N1 C11 8.3(5) . . . . ?
C20 C21 N1 C11 -172.9(3) . . . . ?
C1 C11 N1 C12 -87.9(4) . . . . ?
C1 C11 N1 C21 90.6(4) . . . . ?
O2 C16 N2 C17 -176.4(3) . . . . ?
C15 C16 N2 C17 3.1(3) . . . . ?
O2 C16 N2 C22 -4.7(5) . . . . ?
C15 C16 N2 C22 174.8(3) . . . . ?
O3 C17 N2 C16 173.6(3) . . . . ?
C18 C17 N2 C16 -4.5(3) . . . . ?
O3 C17 N2 C22 1.7(5) . . . . ?
C18 C17 N2 C22 -176.4(3) . . . . ?
C23 C22 N2 C16 93.3(4) . . . . ?
C23 C22 N2 C17 -95.9(4) . . . . ?
O8 C43 N3 C34 -172.1(3) . . . . ?
C42 C43 N3 C34 6.3(3) . . . . ?
O8 C43 N3 C33 6.0(5) . . . . ?
C42 C43 N3 C33 -175.7(3) . . . . ?
O5 C34 N3 C43 175.5(3) . . . . ?
C35 C34 N3 C43 -4.8(3) . . . . ?
O5 C34 N3 C33 -2.5(5) . . . . ?
C35 C34 N3 C33 177.2(3) . . . . ?
C25 C33 N3 C43 92.5(3) . . . . ?
C25 C33 N3 C34 -89.6(4) . . . . ?
O7 C39 N4 C38 173.1(3) . . . . ?
C40 C39 N4 C38 -5.4(3) . . . . ?
O7 C39 N4 C44 0.1(5) . . . . ?
C40 C39 N4 C44 -178.4(3) . . . . ?
O6 C38 N4 C39 -174.7(3) . . . . ?
C37 C38 N4 C39 5.2(3) . . . . ?
O6 C38 N4 C44 -1.8(5) . . . . ?
C37 C38 N4 C44 178.1(3) . . . . ?
C3 C44 N4 C39 -96.8(3) . . . . ?
C3 C44 N4 C38 91.2(3) . . . . ?
C55 C45 C46 C47 -177.5(3) . . . . ?
C51 C45 C46 C47 -59.3(3) . . . . ?
C50 C45 C46 C47 59.4(3) . . . . ?
C45 C46 C47 C88 177.7(3) . . . . ?
C45 C46 C47 C48 -59.6(3) . . . . ?
C45 C46 C47 C53 59.1(3) . . . . ?
C88 C47 C48 C49 -177.7(3) . . . . ?
C46 C47 C48 C49 59.7(3) . . . . ?
C53 C47 C48 C49 -58.8(3) . . . . ?
C47 C48 C49 C54 59.8(3) . . . . ?
C47 C48 C49 C50 -60.5(3) . . . . ?
C54 C49 C50 C45 -60.2(3) . . . . ?
C48 C49 C50 C45 60.1(3) . . . . ?
C55 C45 C50 C49 178.1(2) . . . . ?
C46 C45 C50 C49 -59.1(3) . . . . ?
C51 C45 C50 C49 59.1(3) . . . . ?
C55 C45 C51 C52 -179.6(3) . . . . ?
C46 C45 C51 C52 60.1(3) . . . . ?
C50 C45 C51 C52 -58.3(3) . . . . ?
C45 C51 C52 C53 -61.2(3) . . . . ?
C45 C51 C52 C54 58.9(3) . . . . ?
C51 C52 C53 C47 60.8(4) . . . . ?
C54 C52 C53 C47 -59.6(4) . . . . ?
C88 C47 C53 C52 179.8(3) . . . . ?
C46 C47 C53 C52 -59.6(4) . . . . ?
C48 C47 C53 C52 58.8(4) . . . . ?
C50 C49 C54 C52 60.1(4) . . . . ?
C48 C49 C54 C52 -60.1(4) . . . . ?
C53 C52 C54 C49 60.0(4) . . . . ?
C51 C52 C54 C49 -59.6(4) . . . . ?
C46 C45 C55 N5 -59.5(3) . . . . ?
C51 C45 C55 N5 -178.1(3) . . . . ?
C50 C45 C55 N5 62.0(3) . . . . ?
O9 C56 C57 C58 4.1(6) . . . . ?
N5 C56 C57 C58 -175.9(3) . . . . ?
O9 C56 C57 C64 -177.4(3) . . . . ?
N5 C56 C57 C64 2.6(3) . . . . ?
C64 C57 C58 C59 0.1(5) . . . . ?
C56 C57 C58 C59 178.4(3) . . . . ?
C57 C58 C59 C62 0.7(4) . . . . ?
C57 C58 C59 C60 -175.3(3) . . . . ?
C58 C59 C60 O10 -2.9(6) . . . . ?
C62 C59 C60 O10 -179.4(3) . . . . ?
C58 C59 C60 N6 176.9(3) . . . . ?
C62 C59 C60 N6 0.5(3) . . . . ?
C58 C59 C62 C63 -0.9(5) . . . . ?
C60 C59 C62 C63 175.9(3) . . . . ?
C58 C59 C62 C61 179.2(3) . . . . ?
C60 C59 C62 C61 -4.0(3) . . . . ?
O11 C61 C62 C63 9.1(6) . . . . ?
N6 C61 C62 C63 -173.8(3) . . . . ?
O11 C61 C62 C59 -171.0(3) . . . . ?
N6 C61 C62 C59 6.1(3) . . . . ?
C59 C62 C63 C64 0.2(4) . . . . ?
C61 C62 C63 C64 -179.9(3) . . . . ?
C62 C63 C64 C57 0.6(4) . . . . ?
C62 C63 C64 C65 179.9(3) . . . . ?
C58 C57 C64 C63 -0.8(5) . . . . ?
C56 C57 C64 C63 -179.4(3) . . . . ?
C58 C57 C64 C65 179.8(3) . . . . ?
C56 C57 C64 C65 1.1(3) . . . . ?
C63 C64 C65 O12 -5.1(6) . . . . ?
C57 C64 C65 O12 174.3(3) . . . . ?
C63 C64 C65 N5 176.2(3) . . . . ?
C57 C64 C65 N5 -4.4(3) . . . . ?
N6 C66 C67 C73 173.2(3) . . . . ?
N6 C66 C67 C68 53.7(3) . . . . ?
N6 C66 C67 C72 -67.5(3) . . . . ?
C66 C67 C68 C69 178.1(2) . . . . ?
C73 C67 C68 C69 58.8(3) . . . . ?
C72 C67 C68 C69 -59.2(3) . . . . ?
C67 C68 C69 C77 -177.6(2) . . . . ?
C67 C68 C69 C75 -58.7(3) . . . . ?
C67 C68 C69 C70 59.4(3) . . . . ?
C77 C69 C70 C71 178.1(3) . . . . ?
C68 C69 C70 C71 -59.5(3) . . . . ?
C75 C69 C70 C71 59.2(3) . . . . ?
C69 C70 C71 C72 60.3(3) . . . . ?
C69 C70 C71 C76 -60.2(3) . . . . ?
C70 C71 C72 C67 -60.1(3) . . . . ?
C76 C71 C72 C67 60.4(3) . . . . ?
C66 C67 C72 C71 -178.4(3) . . . . ?
C73 C67 C72 C71 -59.1(3) . . . . ?
C68 C67 C72 C71 59.0(3) . . . . ?
C66 C67 C73 C74 -179.8(3) . . . . ?
C68 C67 C73 C74 -58.9(3) . . . . ?
C72 C67 C73 C74 59.2(4) . . . . ?
C67 C73 C74 C75 59.4(4) . . . . ?
C67 C73 C74 C76 -60.1(4) . . . . ?
C73 C74 C75 C69 -59.1(3) . . . . ?
C76 C74 C75 C69 60.9(3) . . . . ?
C77 C69 C75 C74 179.1(3) . . . . ?
C68 C69 C75 C74 58.6(3) . . . . ?
C70 C69 C75 C74 -59.8(3) . . . . ?
C72 C71 C76 C74 -60.0(4) . . . . ?
C70 C71 C76 C74 60.2(4) . . . . ?
C73 C74 C76 C71 59.7(4) . . . . ?
C75 C74 C76 C71 -60.2(4) . . . . ?
C68 C69 C77 N7 -57.6(3) . . . . ?
C75 C69 C77 N7 -177.1(3) . . . . ?
C70 C69 C77 N7 63.8(3) . . . . ?
O13 C78 C79 C80 4.2(6) . . . . ?
N7 C78 C79 C80 -176.2(3) . . . . ?
O13 C78 C79 C86 -177.6(3) . . . . ?
N7 C78 C79 C86 2.0(3) . . . . ?
C86 C79 C80 C81 0.1(5) . . . . ?
C78 C79 C80 C81 178.1(3) . . . . ?
C79 C80 C81 C84 0.1(5) . . . . ?
C79 C80 C81 C82 -176.1(3) . . . . ?
C80 C81 C82 O14 -4.0(6) . . . . ?
C84 C81 C82 O14 179.3(3) . . . . ?
C80 C81 C82 N8 174.8(3) . . . . ?
C84 C81 C82 N8 -1.9(3) . . . . ?
C80 C81 C84 C85 -0.4(5) . . . . ?
C82 C81 C84 C85 176.6(3) . . . . ?
C80 C81 C84 C83 -179.4(3) . . . . ?
C82 C81 C84 C83 -2.4(3) . . . . ?
O15 C83 C84 C85 9.1(6) . . . . ?
N8 C83 C84 C85 -173.1(3) . . . . ?
O15 C83 C84 C81 -172.0(3) . . . . ?
N8 C83 C84 C81 5.9(3) . . . . ?
C81 C84 C85 C86 0.3(4) . . . . ?
C83 C84 C85 C86 179.2(3) . . . . ?
C80 C79 C86 C85 -0.1(5) . . . . ?
C78 C79 C86 C85 -178.5(3) . . . . ?
C80 C79 C86 C87 179.6(3) . . . . ?
C78 C79 C86 C87 1.2(3) . . . . ?
C84 C85 C86 C79 -0.1(5) . . . . ?
C84 C85 C86 C87 -179.8(3) . . . . ?
C79 C86 C87 O16 173.8(3) . . . . ?
C85 C86 C87 O16 -6.5(6) . . . . ?
C79 C86 C87 N7 -4.0(3) . . . . ?
C85 C86 C87 N7 175.7(3) . . . . ?
C46 C47 C88 N8 55.9(4) . . . . ?
C48 C47 C88 N8 -65.3(4) . . . . ?
C53 C47 C88 N8 175.0(3) . . . . ?
O12 C65 N5 C56 -172.5(3) . . . . ?
C64 C65 N5 C56 6.3(3) . . . . ?
O12 C65 N5 C55 3.4(5) . . . . ?
C64 C65 N5 C55 -177.9(3) . . . . ?
O9 C56 N5 C65 174.3(3) . . . . ?
C57 C56 N5 C65 -5.6(3) . . . . ?
O9 C56 N5 C55 -1.5(5) . . . . ?
C57 C56 N5 C55 178.6(3) . . . . ?
C45 C55 N5 C65 93.3(3) . . . . ?
C45 C55 N5 C56 -91.4(4) . . . . ?
O10 C60 N6 C61 -176.5(3) . . . . ?
C59 C60 N6 C61 3.6(3) . . . . ?
O10 C60 N6 C66 0.8(5) . . . . ?
C59 C60 N6 C66 -179.0(3) . . . . ?
O11 C61 N6 C60 171.2(3) . . . . ?
C62 C61 N6 C60 -6.0(3) . . . . ?
O11 C61 N6 C66 -6.2(5) . . . . ?
C62 C61 N6 C66 176.6(3) . . . . ?
C67 C66 N6 C60 92.7(4) . . . . ?
C67 C66 N6 C61 -90.2(4) . . . . ?
O16 C87 N7 C78 -172.4(3) . . . . ?
C86 C87 N7 C78 5.5(3) . . . . ?
O16 C87 N7 C77 1.8(5) . . . . ?
C86 C87 N7 C77 179.7(3) . . . . ?
O13 C78 N7 C87 174.9(3) . . . . ?
C79 C78 N7 C87 -4.7(3) . . . . ?
O13 C78 N7 C77 0.7(5) . . . . ?
C79 C78 N7 C77 -178.9(3) . . . . ?
C69 C77 N7 C87 93.8(4) . . . . ?
C69 C77 N7 C78 -92.7(4) . . . . ?
O14 C82 N8 C83 -175.3(3) . . . . ?
C81 C82 N8 C83 5.9(3) . . . . ?
O14 C82 N8 C88 2.5(5) . . . . ?
C81 C82 N8 C88 -176.3(3) . . . . ?
O15 C83 N8 C82 170.6(3) . . . . ?
C84 C83 N8 C82 -7.3(3) . . . . ?
O15 C83 N8 C88 -7.2(5) . . . . ?
C84 C83 N8 C88 174.9(3) . . . . ?
C47 C88 N8 C82 93.3(4) . . . . ?
C47 C88 N8 C83 -89.2(4) . . . . ?
O17 C89 C90 C91 -163.2(4) . . . . ?
C93 C89 C90 C91 14.4(4) . . . . ?
C89 C90 C91 C92 -33.1(4) . . . . ?
C90 C91 C92 C93 39.6(4) . . . . ?
O17 C89 C93 C92 -172.1(4) . . . . ?
C90 C89 C93 C92 10.2(4) . . . . ?
C91 C92 C93 C89 -30.7(4) . . . . ?
O18 C94 C95 C96 175.6(3) . . . . ?
C98 C94 C95 C96 -6.7(4) . . . . ?
C94 C95 C96 C97 28.2(4) . . . . ?
C95 C96 C97 C98 -38.9(3) . . . . ?
O18 C94 C98 C97 160.4(3) . . . . ?
C95 C94 C98 C97 -17.3(4) . . . . ?
C96 C97 C98 C94 34.6(3) . . . . ?
O19 C99 C100 C101 -164.5(3) . . . . ?
C103 C99 C100 C101 15.3(4) . . . . ?
C99 C100 C101 C102 -33.3(4) . . . . ?
C100 C101 C102 C103 38.9(4) . . . . ?
O19 C99 C103 C102 -171.3(3) . . . . ?
C100 C99 C103 C102 8.9(4) . . . . ?
C101 C102 C103 C99 -29.6(4) . . . . ?
O20 C104 C105 C106 174.6(4) . . . . ?
C108 C104 C105 C106 -6.8(4) . . . . ?
C104 C105 C106 C107 29.0(4) . . . . ?
C105 C106 C107 C108 -40.0(4) . . . . ?
O20 C104 C108 C107 160.5(4) . . . . ?
C105 C104 C108 C107 -18.1(4) . . . . ?
C106 C107 C108 C104 35.6(4) . . . . ?
O21 C109 C110 C111 -167.5(4) . . . . ?
C113 C109 C110 C111 13.5(4) . . . . ?
C109 C110 C111 C112 -32.8(4) . . . . ?
C110 C111 C112 C113 39.8(4) . . . . ?
O21 C109 C113 C112 -167.7(4) . . . . ?
C110 C109 C113 C112 11.3(4) . . . . ?
C111 C112 C113 C109 -31.3(4) . . . . ?
O22 C114 C115 C116 174.0(4) . . . . ?
C118 C114 C115 C116 -5.7(5) . . . . ?
C114 C115 C116 C117 22.7(5) . . . . ?
C115 C116 C117 C118 -31.2(5) . . . . ?
O22 C114 C118 C117 167.1(4) . . . . ?
C115 C114 C118 C117 -13.2(5) . . . . ?
C116 C117 C118 C114 27.5(5) . . . . ?
O23 C119 C120 C121 -160.6(4) . . . . ?
C123 C119 C120 C121 19.2(4) . . . . ?
C119 C120 C121 C122 -35.3(4) . . . . ?
C120 C121 C122 C123 38.2(4) . . . . ?
O23 C119 C123 C122 -175.2(4) . . . . ?
C120 C119 C123 C122 5.0(4) . . . . ?
C121 C122 C123 C119 -26.7(4) . . . . ?
O24 C124 C125 C126 -168.1(4) . . . . ?
C128 C124 C125 C126 11.9(4) . . . . ?
C124 C125 C126 C127 -29.6(4) . . . . ?
C125 C126 C127 C128 36.8(4) . . . . ?
O24 C124 C128 C127 -169.3(4) . . . . ?
C125 C124 C128 C127 10.8(4) . . . . ?
C126 C127 C128 C124 -29.5(4) . . . . ?
O25 C129 C130 C131 171.0(4) . . . . ?
C133 C129 C130 C131 -8.0(5) . . . . ?
C129 C130 C131 C132 26.3(5) . . . . ?
C130 C131 C132 C133 -34.8(5) . . . . ?
O25 C129 C133 C132 167.8(4) . . . . ?
C130 C129 C133 C132 -13.3(5) . . . . ?
C131 C132 C133 C129 29.8(6) . . . . ?
O26 C134 C135 C136 -171.1(6) . . . . ?
C138 C134 C135 C136 8.1(5) . . . . ?
C134 C135 C136 C137 -29.0(7) . . . . ?
C135 C136 C137 C138 38.0(9) . . . . ?
O26 C134 C138 C137 -165.5(8) . . . . ?
C135 C134 C138 C137 15.2(8) . . . . ?
C136 C137 C138 C134 -32.6(10) . . . . ?
O27 C139 C140 C141 -180(7) . . . . ?
C143 C139 C140 C141 -10(6) . . . . ?
C139 C140 C141 C142 10(5) . . . . ?
C140 C141 C142 C143 -6(4) . . . . ?
O27 C139 C143 C142 176(7) . . . . ?
C140 C139 C143 C142 7(7) . . . . ?
C141 C142 C143 C139 0(5) . . . . ?
O28 C144 C145 C146 -168.3(6) . . . . ?
C148 C144 C145 C146 12.5(8) . . . . ?
C144 C145 C146 C147 -29.0(6) . . . . ?
C145 C146 C147 C148 34.8(6) . . . . ?
O28 C144 C148 C147 -170.2(6) . . . . ?
C145 C144 C148 C147 9.0(8) . . . . ?
C146 C147 C148 C144 -26.9(7) . . . . ?
O29 C149 C150 C151 -172(3) . . . . ?
C153 C149 C150 C151 9(4) . . . . ?
C149 C150 C151 C152 -29(4) . . . . ?
C150 C151 C152 C153 38(3) . . . . ?
O29 C149 C153 C152 -164(2) . . . . ?
C150 C149 C153 C152 15(3) . . . . ?
C151 C152 C153 C149 -32(3) . . . . ?
O30 C154 C155 C156 176.1(13) . . . . ?
C158 C154 C155 C156 0.7(15) . . . . ?
C154 C155 C156 C157 35.1(19) . . . . ?
C155 C156 C157 C158 -53.3(17) . . . . ?
O30 C154 C158 C157 153.3(14) . . . . ?
C155 C154 C158 C157 -31.6(14) . . . . ?
C156 C157 C158 C154 57.1(16) . . . . ?
O31 C159 C160 C161 174(2) . . . . ?
C163 C159 C160 C161 -6(3) . . . . ?
C159 C160 C161 C162 -6(3) . . . . ?
C160 C161 C162 C163 14(2) . . . . ?
O31 C159 C163 C162 -165(2) . . . . ?
C160 C159 C163 C162 14(3) . . . . ?
C161 C162 C163 C159 -19(2) . . . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.061




