# Electronic Supplementary Material (ESI) for Materials Advances.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_sichuan_lpl24_0m_4_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1907963'
loop_
_audit_author_name
_audit_author_address
'Peilong Lu'
;Sichuan University
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-03-20 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            'C44 H30 O8'
_chemical_formula_weight         686.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_H-M_alt        'C 2'
_space_group_name_Hall           'C 2y'

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

_cell_length_a                   25.64(2)
_cell_length_b                   23.425(18)
_cell_length_c                   18.464(15)
_cell_angle_alpha                90
_cell_angle_beta                 125.282(13)
_cell_angle_gamma                90
_cell_volume                     9053(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4147
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      24.69

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.008
_exptl_crystal_F_000             2864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.069
_shelx_estimated_absorpt_T_min   0.986
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8290
_diffrn_reflns_av_unetI/netI     0.1001
_diffrn_reflns_av_R_equivalents  0.0797
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.417
_diffrn_reflns_theta_max         25.232
_diffrn_reflns_theta_full        25.232
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.507
_diffrn_reflns_point_group_measured_fraction_full 0.507
_reflns_number_total             8290
_reflns_number_gt                5060
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Structure factors included contributions from the .fab file.
 
 _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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+35.0000P] 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_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.6(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8290
_refine_ls_number_parameters     945
_refine_ls_number_restraints     718
_refine_ls_R_factor_all          0.1310
_refine_ls_R_factor_gt           0.0928
_refine_ls_wR_factor_ref         0.2419
_refine_ls_wR_factor_gt          0.2271
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.025
_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_1 C 1.3274(6) 0.1077(6) 1.0235(9) 0.096(4) Uani 1 1 d . U . . .
H1A_1 H 1.358295 0.082294 1.027327 0.144 Uiso 1 1 calc R U . . .
H1B_1 H 1.339690 0.116606 1.082180 0.144 Uiso 1 1 calc R U . . .
H1C_1 H 1.325505 0.142208 0.994024 0.144 Uiso 1 1 calc R U . . .
C2_1 C 1.2143(5) 0.1134(5) 0.9448(7) 0.070(3) Uani 1 1 d . U . . .
C3_1 C 1.2133(5) 0.1658(5) 0.9534(7) 0.071(3) Uani 1 1 d . U . . .
H3_1 H 1.252125 0.184296 0.991035 0.085 Uiso 1 1 calc R U . . .
C4_1 C 1.1569(4) 0.1994(4) 0.9098(5) 0.049(2) Uani 1 1 d . U . . .
H4_1 H 1.158749 0.239051 0.913113 0.059 Uiso 1 1 calc R U . . .
C5_1 C 1.0983(4) 0.1704(4) 0.8615(5) 0.0414(18) Uani 1 1 d . U . . .
C6_1 C 1.0980(4) 0.1106(4) 0.8517(7) 0.066(3) Uani 1 1 d . U . . .
H6A_1 H 1.060198 0.089914 0.817865 0.079 Uiso 1 1 calc R U . . .
C7_1 C 1.1609(5) 0.0827(5) 0.8982(7) 0.069(3) Uani 1 1 d . U . . .
H7_1 H 1.163341 0.043318 0.894911 0.082 Uiso 1 1 calc R U . . .
C8_1 C 1.0357(4) 0.2001(3) 0.8175(5) 0.0393(18) Uani 1 1 d . U . . .
C9_1 C 1.0362(5) 0.2642(4) 0.8204(6) 0.062(3) Uani 1 1 d . U . . .
H9A_1 H 1.074523 0.283864 0.846068 0.074 Uiso 1 1 calc R U . . .
C10_1 C 0.9799(4) 0.2939(4) 0.7850(5) 0.0418(18) Uani 1 1 d . U . . .
H10_1 H 0.979944 0.333557 0.787581 0.050 Uiso 1 1 calc R U . . .
C11_1 C 0.9207(3) 0.2621(3) 0.7438(5) 0.0350(17) Uani 1 1 d . U . . .
C12_1 C 0.9207(4) 0.2024(3) 0.7374(5) 0.0325(16) Uani 1 1 d . U . . .
C13_1 C 0.9781(4) 0.1754(3) 0.7734(5) 0.0391(18) Uani 1 1 d . U . . .
H13_1 H 0.976861 0.135944 0.766552 0.047 Uiso 1 1 calc R U . . .
C14_1 C 0.8622(4) 0.1722(3) 0.6945(5) 0.0360(17) Uani 1 1 d . U . . .
H14_1 H 0.862592 0.132802 0.689060 0.043 Uiso 1 1 calc R U . . .
C15_1 C 0.8068(4) 0.1983(4) 0.6617(5) 0.0396(17) Uani 1 1 d . U . . .
C16_1 C 0.8076(4) 0.2596(3) 0.6721(5) 0.0365(17) Uani 1 1 d . U . . .
C17_1 C 0.8606(4) 0.2905(3) 0.7088(5) 0.0334(16) Uani 1 1 d . U . . .
C18_1 C 0.7454(4) 0.1716(4) 0.6210(5) 0.044(2) Uani 1 1 d . U . . .
H18_1 H 0.743596 0.131963 0.617553 0.053 Uiso 1 1 calc R U . . .
C19_1 C 0.6929(4) 0.1988(3) 0.5890(6) 0.0449(19) Uani 1 1 d . U . . .
C20_1 C 0.6935(4) 0.2608(4) 0.6051(6) 0.047(2) Uani 1 1 d . U . . .
C21_1 C 0.6311(5) 0.1664(4) 0.5427(7) 0.063(3) Uani 1 1 d . U . . .
C22_1 C 0.5647(6) 0.1962(6) 0.4872(10) 0.105(4) Uani 1 1 d . U . . .
H22A_1 H 0.555765 0.208557 0.431555 0.158 Uiso 1 1 calc R U . . .
H22B_1 H 0.564947 0.228560 0.519270 0.158 Uiso 1 1 calc R U . . .
H22C_1 H 0.532352 0.169728 0.476629 0.158 Uiso 1 1 calc R U . . .
C23_1 C 0.8597(4) 0.3539(3) 0.7216(5) 0.0382(17) Uani 1 1 d . U . . .
C24_1 C 0.8806(4) 0.3810(4) 0.8040(5) 0.0398(18) Uani 1 1 d . U . . .
C25_1 C 0.8767(4) 0.4392(3) 0.8097(5) 0.0357(17) Uani 1 1 d . U . . .
C26_1 C 0.8517(4) 0.4734(3) 0.7347(6) 0.046(2) Uani 1 1 d . U . . .
H26_1 H 0.846606 0.512264 0.738794 0.055 Uiso 1 1 calc R U . . .
C27_1 C 0.8352(4) 0.4519(3) 0.6576(5) 0.0368(18) Uani 1 1 d . U . . .
C28_1 C 0.8379(4) 0.3894(3) 0.6498(5) 0.0388(18) Uani 1 1 d . U . . .
C29_1 C 0.8070(4) 0.4820(4) 0.5776(6) 0.046(2) Uani 1 1 d . U . . .
H29_1 H 0.799095 0.520769 0.577403 0.055 Uiso 1 1 calc R U . . .
C30_1 C 0.7910(4) 0.4581(3) 0.5025(6) 0.049(2) Uani 1 1 d . U . . .
C31_1 C 0.7962(5) 0.3979(4) 0.4945(7) 0.054(2) Uani 1 1 d . U . . .
C32_1 C 0.7600(5) 0.4965(4) 0.4227(7) 0.062(3) Uani 1 1 d . U . . .
C33_1 C 0.7611(7) 0.4778(5) 0.3479(8) 0.101(4) Uani 1 1 d . U . . .
H33A_1 H 0.733977 0.445118 0.320391 0.151 Uiso 1 1 calc R U . . .
H33B_1 H 0.804060 0.467932 0.368923 0.151 Uiso 1 1 calc R U . . .
H33C_1 H 0.746166 0.508184 0.305354 0.151 Uiso 1 1 calc R U . . .
C34_1 C 0.9020(4) 0.3451(4) 0.8798(6) 0.052(2) Uani 1 1 d . U . . .
H34_1 H 0.901920 0.305587 0.875231 0.062 Uiso 1 1 calc R U . . .
C35_1 C 0.9225(4) 0.3708(4) 0.9593(6) 0.050(2) Uani 1 1 d . U . . .
H35_1 H 0.938337 0.347571 1.008754 0.060 Uiso 1 1 calc R U . . .
C36_1 C 0.9210(4) 0.4294(4) 0.9698(6) 0.050(2) Uani 1 1 d . U . . .
C37_1 C 0.8965(4) 0.4625(3) 0.8939(5) 0.0369(18) Uani 1 1 d . U . . .
H37_1 H 0.892749 0.501708 0.898073 0.044 Uiso 1 1 calc R U . . .
C38_1 C 0.9413(4) 0.4526(4) 1.0539(7) 0.055(2) Uani 1 1 d . U . . .
C39_1 C 0.9406(5) 0.4227(5) 1.1190(6) 0.059(2) Uani 1 1 d . U . . .
H39_1 H 0.923778 0.386011 1.105653 0.071 Uiso 1 1 calc R U . . .
C40_1 C 0.9628(6) 0.4438(5) 1.1992(8) 0.077(3) Uani 1 1 d . U . . .
H40_1 H 0.958391 0.421978 1.237452 0.093 Uiso 1 1 calc R U . . .
C41_1 C 0.9900(5) 0.4933(5) 1.2259(7) 0.068(2) Uani 1 1 d . U . . .
C42_1 C 0.9920(4) 0.5287(4) 1.1655(6) 0.056(2) Uani 1 1 d . U . . .
H42_1 H 1.009142 0.565241 1.181523 0.067 Uiso 1 1 calc R U . . .
C43_1 C 0.9670(4) 0.5066(4) 1.0795(7) 0.054(2) Uani 1 1 d . U . . .
H43_1 H 0.968032 0.529401 1.039118 0.065 Uiso 1 1 calc R U . . .
C44_1 C 1.0339(7) 0.5651(7) 1.3381(11) 0.121(5) Uani 1 1 d . U . . .
H44A_1 H 1.066788 0.571127 1.328943 0.181 Uiso 1 1 calc R U . . .
H44B_1 H 1.052410 0.565889 1.400470 0.181 Uiso 1 1 calc R U . . .
H44C_1 H 1.002418 0.594692 1.308780 0.181 Uiso 1 1 calc R U . . .
O1_1 O 1.2668(4) 0.0812(4) 0.9751(5) 0.096(3) Uani 1 1 d . U . . .
O2_1 O 0.7510(3) 0.2882(2) 0.6424(4) 0.0467(14) Uani 1 1 d . U . . .
O3_1 O 0.6516(4) 0.2905(3) 0.5899(5) 0.0677(19) Uani 1 1 d . U . . .
O4_1 O 0.6327(4) 0.1150(4) 0.5514(7) 0.108(3) Uani 1 1 d . U . . .
O5_1 O 0.8198(3) 0.3662(2) 0.5710(4) 0.0451(14) Uani 1 1 d . U . . .
O6_1 O 0.7841(4) 0.3705(3) 0.4318(5) 0.082(2) Uani 1 1 d . U . . .
O7_1 O 0.7366(4) 0.5388(3) 0.4162(5) 0.073(2) Uani 1 1 d . U . . .
O8_1 O 1.0052(5) 0.5122(4) 1.3032(5) 0.096(2) Uani 1 1 d . U . . .
C1_2 C 0.1881(6) 0.8214(6) 0.2317(8) 0.091(4) Uani 1 1 d . U . . .
H1A_2 H 0.204503 0.848170 0.210113 0.137 Uiso 1 1 calc R U . . .
H1B_2 H 0.210250 0.826122 0.294621 0.137 Uiso 1 1 calc R U . . .
H1C_2 H 0.143329 0.828108 0.202900 0.137 Uiso 1 1 calc R U . . .
C2_2 C 0.2609(5) 0.7464(4) 0.2543(6) 0.054(2) Uani 1 1 d . U . . .
C3_2 C 0.3148(5) 0.7794(5) 0.3125(6) 0.061(2) Uani 1 1 d . U . . .
H3_2 H 0.309718 0.816378 0.325792 0.073 Uiso 1 1 calc R U . . .
C4_2 C 0.3729(5) 0.7588(4) 0.3491(5) 0.054(2) Uani 1 1 d . U . . .
H4_2 H 0.408231 0.780248 0.391409 0.065 Uiso 1 1 calc R U . . .
C5_2 C 0.3822(4) 0.7032(4) 0.3238(5) 0.0450(19) Uani 1 1 d . U . . .
C6_2 C 0.3305(4) 0.6757(4) 0.2697(6) 0.060(2) Uani 1 1 d . U . . .
H6_2 H 0.334378 0.637853 0.258163 0.072 Uiso 1 1 calc R U . . .
C7_2 C 0.2683(5) 0.6982(4) 0.2260(6) 0.057(2) Uani 1 1 d . U . . .
H7_2 H 0.233449 0.679094 0.178313 0.068 Uiso 1 1 calc R U . . .
C8_2 C 0.4459(4) 0.6801(3) 0.3642(5) 0.0382(17) Uani 1 1 d . U . . .
C9_2 C 0.5013(4) 0.7151(4) 0.3983(5) 0.0423(19) Uani 1 1 d . U . . .
H9_2 H 0.496008 0.754501 0.392030 0.051 Uiso 1 1 calc R U . . .
C10_2 C 0.5650(4) 0.6921(4) 0.4421(6) 0.046(2) Uani 1 1 d . U . . .
C11_2 C 0.5702(4) 0.6291(3) 0.4485(5) 0.0304(15) Uani 1 1 d . U . . .
C12_2 C 0.5155(3) 0.5955(3) 0.4141(5) 0.0400(19) Uani 1 1 d . U . . .
H12_2 H 0.519130 0.555939 0.418120 0.048 Uiso 1 1 calc R U . . .
C13_2 C 0.4556(3) 0.6208(3) 0.3739(5) 0.0353(17) Uani 1 1 d . U . . .
H13_2 H 0.420372 0.597250 0.352543 0.042 Uiso 1 1 calc R U . . .
C14_2 C 0.6159(4) 0.7238(4) 0.4701(5) 0.0437(19) Uani 1 1 d . U . . .
H14_2 H 0.610917 0.762954 0.459801 0.052 Uiso 1 1 calc R U . . .
C15_2 C 0.6764(4) 0.7004(3) 0.5142(4) 0.0312(16) Uani 1 1 d . U . . .
C16_2 C 0.6816(4) 0.6411(3) 0.5249(5) 0.0329(16) Uani 1 1 d . U . . .
C17_2 C 0.6317(4) 0.6064(3) 0.4939(5) 0.0382(18) Uani 1 1 d . U . . .
C18_2 C 0.7313(4) 0.7325(3) 0.5478(5) 0.0387(18) Uani 1 1 d . U . . .
H18_2 H 0.727585 0.771852 0.539456 0.046 Uiso 1 1 calc R U . . .
C19_2 C 0.7898(4) 0.7087(4) 0.5920(6) 0.050(2) Uani 1 1 d . U . . .
C20_2 C 0.8483(5) 0.7473(5) 0.6283(8) 0.068(3) Uani 1 1 d . U . . .
C21_2 C 0.9089(5) 0.7328(6) 0.7091(8) 0.097(4) Uani 1 1 d . U . . .
H21A_2 H 0.942644 0.751456 0.710147 0.145 Uiso 1 1 calc R U . . .
H21B_2 H 0.914963 0.692228 0.711979 0.145 Uiso 1 1 calc R U . . .
H21C_2 H 0.909416 0.745123 0.759160 0.145 Uiso 1 1 calc R U . . .
C22_2 C 0.6412(3) 0.5404(3) 0.4985(5) 0.0304(16) Uani 1 1 d . U . . .
C23_2 C 0.6690(4) 0.5130(3) 0.5805(5) 0.0325(16) Uani 1 1 d . U . . .
C24_2 C 0.6761(3) 0.4517(3) 0.5855(5) 0.0292(15) Uani 1 1 d . U . . .
C25_2 C 0.6551(3) 0.4231(4) 0.5097(5) 0.0368(18) Uani 1 1 d . U . . .
H25_2 H 0.658361 0.383489 0.512108 0.044 Uiso 1 1 calc R U . . .
C26_2 C 0.6286(4) 0.4499(3) 0.4278(5) 0.0347(16) Uani 1 1 d . U . . .
C27_2 C 0.6218(3) 0.5087(3) 0.4281(5) 0.0411(19) Uani 1 1 d . U . . .
C28_2 C 0.6084(4) 0.4178(4) 0.3528(5) 0.050(2) Uani 1 1 d . U . . .
H28_2 H 0.610993 0.378145 0.355046 0.060 Uiso 1 1 calc R U . . .
C29_2 C 0.5834(5) 0.4481(4) 0.2717(6) 0.054(2) Uani 1 1 d . U . . .
C30_2 C 0.5765(4) 0.5087(4) 0.2719(6) 0.045(2) Uani 1 1 d . U . . .
C31_2 C 0.5628(5) 0.4140(5) 0.1910(6) 0.064(3) Uani 1 1 d . U . . .
C32_2 C 0.5728(9) 0.4472(9) 0.1232(9) 0.143(6) Uani 1 1 d . U . . .
H32A_2 H 0.545904 0.430555 0.065253 0.215 Uiso 1 1 calc R U . . .
H32B_2 H 0.616702 0.444170 0.143700 0.215 Uiso 1 1 calc R U . . .
H32C_2 H 0.561895 0.486760 0.120449 0.215 Uiso 1 1 calc R U . . .
C33_2 C 0.6989(3) 0.4255(3) 0.6688(5) 0.0397(19) Uani 1 1 d . U . . .
H33_2 H 0.700495 0.385810 0.670191 0.048 Uiso 1 1 calc R U . . .
C34_2 C 0.7181(4) 0.4514(3) 0.7446(5) 0.0325(16) Uani 1 1 d . U . . .
C35_2 C 0.7122(4) 0.5126(3) 0.7358(5) 0.0412(18) Uani 1 1 d . U . . .
H35_2 H 0.725333 0.533182 0.786801 0.049 Uiso 1 1 calc R U . . .
C36_2 C 0.6904(4) 0.5422(3) 0.6638(5) 0.0411(19) Uani 1 1 d . U . . .
H36_2 H 0.688366 0.581753 0.665151 0.049 Uiso 1 1 calc R U . . .
C37_2 C 0.7412(4) 0.4223(3) 0.8277(5) 0.0383(17) Uani 1 1 d . U . . .
C38_2 C 0.7532(5) 0.4495(4) 0.9017(6) 0.058(2) Uani 1 1 d . U . . .
H38_2 H 0.749600 0.489077 0.899531 0.070 Uiso 1 1 calc R U . . .
C39_2 C 0.7694(5) 0.4242(4) 0.9751(6) 0.057(2) Uani 1 1 d . U . . .
H39_2 H 0.773197 0.445064 1.020765 0.068 Uiso 1 1 calc R U . . .
C40_2 C 0.7811(5) 0.3648(4) 0.9840(7) 0.055(2) Uani 1 1 d . U . . .
C41_2 C 0.7723(5) 0.3354(5) 0.9140(7) 0.068(3) Uani 1 1 d . U . . .
H41_2 H 0.778348 0.296033 0.918058 0.081 Uiso 1 1 calc R U . . .
C42_2 C 0.7547(5) 0.3633(4) 0.8378(6) 0.058(2) Uani 1 1 d . U . . .
H42_2 H 0.751617 0.343028 0.792110 0.070 Uiso 1 1 calc R U . . .
C43_2 C 0.8041(7) 0.3645(6) 1.1265(9) 0.099(4) Uani 1 1 d . U . . .
H43A_2 H 0.761097 0.373341 1.106016 0.149 Uiso 1 1 calc R U . . .
H43B_2 H 0.827988 0.399209 1.140133 0.149 Uiso 1 1 calc R U . . .
H43C_2 H 0.823716 0.341226 1.178820 0.149 Uiso 1 1 calc R U . . .
C44_2 C 0.7989(5) 0.6487(4) 0.6132(7) 0.054(2) Uani 1 1 d . U . . .
O1_2 O 0.1975(3) 0.7650(3) 0.2133(5) 0.074(2) Uani 1 1 d . U . . .
O2_2 O 0.7426(3) 0.6170(2) 0.5726(4) 0.0460(14) Uani 1 1 d . U . . .
O3_2 O 0.8472(3) 0.6214(3) 0.6554(6) 0.089(3) Uani 1 1 d . U . . .
O4_2 O 0.8431(4) 0.7906(3) 0.5883(6) 0.081(2) Uani 1 1 d . U . . .
O5_2 O 0.5943(3) 0.5377(2) 0.3457(3) 0.0424(13) Uani 1 1 d . U . . .
O6_2 O 0.5552(4) 0.5369(3) 0.2085(4) 0.080(2) Uani 1 1 d . U . . .
O7_2 O 0.5482(3) 0.3647(3) 0.1898(5) 0.071(2) Uani 1 1 d . U . . .
O8_2 O 0.8035(4) 0.3343(3) 1.0590(5) 0.079(2) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 O1_1 1.413(15) . ?
C1_1 H1A_1 0.9600 . ?
C1_1 H1B_1 0.9600 . ?
C1_1 H1C_1 0.9600 . ?
C2_1 C3_1 1.239(15) . ?
C2_1 C7_1 1.330(15) . ?
C2_1 O1_1 1.349(11) . ?
C3_1 C4_1 1.419(12) . ?
C3_1 H3_1 0.9300 . ?
C4_1 C5_1 1.403(12) . ?
C4_1 H4_1 0.9300 . ?
C5_1 C6_1 1.413(13) . ?
C5_1 C8_1 1.488(11) . ?
C6_1 C7_1 1.470(12) . ?
C6_1 H6A_1 0.9300 . ?
C7_1 H7_1 0.9300 . ?
C8_1 C13_1 1.338(11) . ?
C8_1 C9_1 1.502(12) . ?
C9_1 C10_1 1.381(11) . ?
C9_1 H9A_1 0.9300 . ?
C10_1 C11_1 1.450(11) . ?
C10_1 H10_1 0.9300 . ?
C11_1 C12_1 1.405(11) . ?
C11_1 C17_1 1.444(11) . ?
C12_1 C13_1 1.370(10) . ?
C12_1 C14_1 1.415(11) . ?
C13_1 H13_1 0.9300 . ?
C14_1 C15_1 1.328(11) . ?
C14_1 H14_1 0.9300 . ?
C15_1 C18_1 1.437(12) . ?
C15_1 C16_1 1.448(11) . ?
C16_1 C17_1 1.329(11) . ?
C16_1 O2_1 1.390(9) . ?
C17_1 C23_1 1.506(11) . ?
C18_1 C19_1 1.285(12) . ?
C18_1 H18_1 0.9300 . ?
C19_1 C20_1 1.480(12) . ?
C19_1 C21_1 1.500(12) . ?
C20_1 O3_1 1.171(10) . ?
C20_1 O2_1 1.375(10) . ?
C21_1 O4_1 1.212(12) . ?
C21_1 C22_1 1.556(16) . ?
C22_1 H22A_1 0.9600 . ?
C22_1 H22B_1 0.9600 . ?
C22_1 H22C_1 0.9600 . ?
C23_1 C28_1 1.382(11) . ?
C23_1 C24_1 1.435(11) . ?
C24_1 C25_1 1.377(11) . ?
C24_1 C34_1 1.442(12) . ?
C25_1 C26_1 1.394(11) . ?
C25_1 C37_1 1.437(11) . ?
C26_1 C27_1 1.326(11) . ?
C26_1 H26_1 0.9300 . ?
C27_1 C29_1 1.402(11) . ?
C27_1 C28_1 1.476(10) . ?
C28_1 O5_1 1.360(10) . ?
C29_1 C30_1 1.323(12) . ?
C29_1 H29_1 0.9300 . ?
C30_1 C31_1 1.432(12) . ?
C30_1 C32_1 1.504(13) . ?
C31_1 O6_1 1.196(11) . ?
C31_1 O5_1 1.387(10) . ?
C32_1 O7_1 1.129(12) . ?
C32_1 C33_1 1.465(16) . ?
C33_1 H33A_1 0.9600 . ?
C33_1 H33B_1 0.9600 . ?
C33_1 H33C_1 0.9600 . ?
C34_1 C35_1 1.378(12) . ?
C34_1 H34_1 0.9300 . ?
C35_1 C36_1 1.391(12) . ?
C35_1 H35_1 0.9300 . ?
C36_1 C37_1 1.394(12) . ?
C36_1 C38_1 1.429(13) . ?
C37_1 H37_1 0.9300 . ?
C38_1 C43_1 1.377(13) . ?
C38_1 C39_1 1.400(14) . ?
C39_1 C40_1 1.338(14) . ?
C39_1 H39_1 0.9300 . ?
C40_1 C41_1 1.293(16) . ?
C40_1 H40_1 0.9300 . ?
C41_1 O8_1 1.320(12) . ?
C41_1 C42_1 1.415(15) . ?
C42_1 C43_1 1.423(12) . ?
C42_1 H42_1 0.9300 . ?
C43_1 H43_1 0.9300 . ?
C44_1 O8_1 1.395(15) . ?
C44_1 H44A_1 0.9600 . ?
C44_1 H44B_1 0.9600 . ?
C44_1 H44C_1 0.9600 . ?
C1_2 O1_2 1.420(14) . ?
C1_2 H1A_2 0.9600 . ?
C1_2 H1B_2 0.9600 . ?
C1_2 H1C_2 0.9600 . ?
C2_2 C7_2 1.303(14) . ?
C2_2 C3_2 1.395(14) . ?
C2_2 O1_2 1.409(11) . ?
C3_2 C4_2 1.322(13) . ?
C3_2 H3_2 0.9300 . ?
C4_2 C5_2 1.449(12) . ?
C4_2 H4_2 0.9300 . ?
C5_2 C6_2 1.280(12) . ?
C5_2 C8_2 1.453(12) . ?
C6_2 C7_2 1.410(12) . ?
C6_2 H6_2 0.9300 . ?
C7_2 H7_2 0.9300 . ?
C8_2 C13_2 1.405(11) . ?
C8_2 C9_2 1.432(12) . ?
C9_2 C10_2 1.444(12) . ?
C9_2 H9_2 0.9300 . ?
C10_2 C14_2 1.322(12) . ?
C10_2 C11_2 1.480(11) . ?
C11_2 C17_2 1.395(11) . ?
C11_2 C12_2 1.402(11) . ?
C12_2 C13_2 1.393(10) . ?
C12_2 H12_2 0.9300 . ?
C13_2 H13_2 0.9300 . ?
C14_2 C15_2 1.383(11) . ?
C14_2 H14_2 0.9300 . ?
C15_2 C18_2 1.386(11) . ?
C15_2 C16_2 1.399(11) . ?
C16_2 C17_2 1.334(11) . ?
C16_2 O2_2 1.396(9) . ?
C17_2 C22_2 1.559(11) . ?
C18_2 C19_2 1.347(12) . ?
C18_2 H18_2 0.9300 . ?
C19_2 C44_2 1.442(13) . ?
C19_2 C20_2 1.534(13) . ?
C20_2 O4_2 1.217(13) . ?
C20_2 C21_2 1.441(15) . ?
C21_2 H21A_2 0.9600 . ?
C21_2 H21B_2 0.9600 . ?
C21_2 H21C_2 0.9600 . ?
C22_2 C27_2 1.320(11) . ?
C22_2 C23_2 1.403(10) . ?
C23_2 C24_2 1.443(10) . ?
C23_2 C36_2 1.469(11) . ?
C24_2 C25_2 1.352(10) . ?
C24_2 C33_2 1.431(10) . ?
C25_2 C26_2 1.398(11) . ?
C25_2 H25_2 0.9300 . ?
C26_2 C28_2 1.387(11) . ?
C26_2 C27_2 1.389(11) . ?
C27_2 O5_2 1.426(10) . ?
C28_2 C29_2 1.431(13) . ?
C28_2 H28_2 0.9300 . ?
C29_2 C30_2 1.431(12) . ?
C29_2 C31_2 1.493(14) . ?
C30_2 O6_2 1.169(10) . ?
C30_2 O5_2 1.346(10) . ?
C31_2 O7_2 1.211(13) . ?
C31_2 C32_2 1.62(2) . ?
C32_2 H32A_2 0.9600 . ?
C32_2 H32B_2 0.9600 . ?
C32_2 H32C_2 0.9600 . ?
C33_2 C34_2 1.332(11) . ?
C33_2 H33_2 0.9300 . ?
C34_2 C35_2 1.441(11) . ?
C34_2 C37_2 1.456(10) . ?
C35_2 C36_2 1.304(10) . ?
C35_2 H35_2 0.9300 . ?
C36_2 H36_2 0.9300 . ?
C37_2 C38_2 1.373(13) . ?
C37_2 C42_2 1.412(12) . ?
C38_2 C39_2 1.307(12) . ?
C38_2 H38_2 0.9300 . ?
C39_2 C40_2 1.413(13) . ?
C39_2 H39_2 0.9300 . ?
C40_2 O8_2 1.357(11) . ?
C40_2 C41_2 1.364(14) . ?
C41_2 C42_2 1.370(12) . ?
C41_2 H41_2 0.9300 . ?
C42_2 H42_2 0.9300 . ?
C43_2 O8_2 1.426(14) . ?
C43_2 H43A_2 0.9600 . ?
C43_2 H43B_2 0.9600 . ?
C43_2 H43C_2 0.9600 . ?
C44_2 O3_2 1.198(11) . ?
C44_2 O2_2 1.395(10) . ?

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
O1_1 C1_1 H1A_1 109.5 . . ?
O1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
O1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
C3_1 C2_1 C7_1 121.8(10) . . ?
C3_1 C2_1 O1_1 126.1(11) . . ?
C7_1 C2_1 O1_1 112.0(10) . . ?
C2_1 C3_1 C4_1 124.6(10) . . ?
C2_1 C3_1 H3_1 117.7 . . ?
C4_1 C3_1 H3_1 117.7 . . ?
C5_1 C4_1 C3_1 117.2(9) . . ?
C5_1 C4_1 H4_1 121.4 . . ?
C3_1 C4_1 H4_1 121.4 . . ?
C4_1 C5_1 C6_1 119.1(8) . . ?
C4_1 C5_1 C8_1 122.8(8) . . ?
C6_1 C5_1 C8_1 118.1(8) . . ?
C5_1 C6_1 C7_1 116.3(9) . . ?
C5_1 C6_1 H6A_1 121.9 . . ?
C7_1 C6_1 H6A_1 121.9 . . ?
C2_1 C7_1 C6_1 120.7(10) . . ?
C2_1 C7_1 H7_1 119.7 . . ?
C6_1 C7_1 H7_1 119.7 . . ?
C13_1 C8_1 C5_1 126.4(8) . . ?
C13_1 C8_1 C9_1 116.0(7) . . ?
C5_1 C8_1 C9_1 117.6(8) . . ?
C10_1 C9_1 C8_1 120.1(9) . . ?
C10_1 C9_1 H9A_1 119.9 . . ?
C8_1 C9_1 H9A_1 119.9 . . ?
C9_1 C10_1 C11_1 118.7(8) . . ?
C9_1 C10_1 H10_1 120.6 . . ?
C11_1 C10_1 H10_1 120.6 . . ?
C12_1 C11_1 C17_1 118.2(7) . . ?
C12_1 C11_1 C10_1 120.3(7) . . ?
C17_1 C11_1 C10_1 121.5(7) . . ?
C13_1 C12_1 C11_1 118.1(7) . . ?
C13_1 C12_1 C14_1 122.3(7) . . ?
C11_1 C12_1 C14_1 119.6(7) . . ?
C8_1 C13_1 C12_1 126.4(8) . . ?
C8_1 C13_1 H13_1 116.8 . . ?
C12_1 C13_1 H13_1 116.8 . . ?
C15_1 C14_1 C12_1 122.3(8) . . ?
C15_1 C14_1 H14_1 118.8 . . ?
C12_1 C14_1 H14_1 118.8 . . ?
C14_1 C15_1 C18_1 126.8(8) . . ?
C14_1 C15_1 C16_1 117.8(8) . . ?
C18_1 C15_1 C16_1 115.3(7) . . ?
C17_1 C16_1 O2_1 117.7(7) . . ?
C17_1 C16_1 C15_1 122.7(7) . . ?
O2_1 C16_1 C15_1 119.6(7) . . ?
C16_1 C17_1 C11_1 119.4(7) . . ?
C16_1 C17_1 C23_1 120.9(7) . . ?
C11_1 C17_1 C23_1 119.5(7) . . ?
C19_1 C18_1 C15_1 124.4(8) . . ?
C19_1 C18_1 H18_1 117.8 . . ?
C15_1 C18_1 H18_1 117.8 . . ?
C18_1 C19_1 C20_1 120.5(8) . . ?
C18_1 C19_1 C21_1 119.5(8) . . ?
C20_1 C19_1 C21_1 119.7(8) . . ?
O3_1 C20_1 O2_1 114.4(8) . . ?
O3_1 C20_1 C19_1 129.3(8) . . ?
O2_1 C20_1 C19_1 116.3(8) . . ?
O4_1 C21_1 C19_1 119.0(9) . . ?
O4_1 C21_1 C22_1 118.1(10) . . ?
C19_1 C21_1 C22_1 122.8(9) . . ?
C21_1 C22_1 H22A_1 109.5 . . ?
C21_1 C22_1 H22B_1 109.5 . . ?
H22A_1 C22_1 H22B_1 109.5 . . ?
C21_1 C22_1 H22C_1 109.5 . . ?
H22A_1 C22_1 H22C_1 109.5 . . ?
H22B_1 C22_1 H22C_1 109.5 . . ?
C28_1 C23_1 C24_1 116.6(7) . . ?
C28_1 C23_1 C17_1 118.5(7) . . ?
C24_1 C23_1 C17_1 124.9(7) . . ?
C25_1 C24_1 C23_1 121.3(8) . . ?
C25_1 C24_1 C34_1 120.4(8) . . ?
C23_1 C24_1 C34_1 118.2(8) . . ?
C24_1 C25_1 C26_1 120.3(7) . . ?
C24_1 C25_1 C37_1 117.6(7) . . ?
C26_1 C25_1 C37_1 122.0(7) . . ?
C27_1 C26_1 C25_1 121.8(7) . . ?
C27_1 C26_1 H26_1 119.1 . . ?
C25_1 C26_1 H26_1 119.1 . . ?
C26_1 C27_1 C29_1 126.2(8) . . ?
C26_1 C27_1 C28_1 118.5(7) . . ?
C29_1 C27_1 C28_1 114.8(7) . . ?
O5_1 C28_1 C23_1 119.0(7) . . ?
O5_1 C28_1 C27_1 119.7(7) . . ?
C23_1 C28_1 C27_1 121.3(7) . . ?
C30_1 C29_1 C27_1 123.4(8) . . ?
C30_1 C29_1 H29_1 118.3 . . ?
C27_1 C29_1 H29_1 118.3 . . ?
C29_1 C30_1 C31_1 122.3(9) . . ?
C29_1 C30_1 C32_1 116.3(8) . . ?
C31_1 C30_1 C32_1 121.1(9) . . ?
O6_1 C31_1 O5_1 114.6(8) . . ?
O6_1 C31_1 C30_1 129.7(9) . . ?
O5_1 C31_1 C30_1 115.7(9) . . ?
O7_1 C32_1 C33_1 117.5(10) . . ?
O7_1 C32_1 C30_1 125.3(11) . . ?
C33_1 C32_1 C30_1 117.3(10) . . ?
C32_1 C33_1 H33A_1 109.5 . . ?
C32_1 C33_1 H33B_1 109.5 . . ?
H33A_1 C33_1 H33B_1 109.5 . . ?
C32_1 C33_1 H33C_1 109.5 . . ?
H33A_1 C33_1 H33C_1 109.5 . . ?
H33B_1 C33_1 H33C_1 109.5 . . ?
C35_1 C34_1 C24_1 118.5(8) . . ?
C35_1 C34_1 H34_1 120.7 . . ?
C24_1 C34_1 H34_1 120.7 . . ?
C34_1 C35_1 C36_1 123.6(9) . . ?
C34_1 C35_1 H35_1 118.2 . . ?
C36_1 C35_1 H35_1 118.2 . . ?
C35_1 C36_1 C37_1 116.3(8) . . ?
C35_1 C36_1 C38_1 120.3(9) . . ?
C37_1 C36_1 C38_1 123.3(8) . . ?
C36_1 C37_1 C25_1 123.2(7) . . ?
C36_1 C37_1 H37_1 118.4 . . ?
C25_1 C37_1 H37_1 118.4 . . ?
C43_1 C38_1 C39_1 113.9(9) . . ?
C43_1 C38_1 C36_1 121.6(10) . . ?
C39_1 C38_1 C36_1 124.4(9) . . ?
C40_1 C39_1 C38_1 124.0(11) . . ?
C40_1 C39_1 H39_1 118.0 . . ?
C38_1 C39_1 H39_1 118.0 . . ?
C41_1 C40_1 C39_1 122.9(13) . . ?
C41_1 C40_1 H40_1 118.5 . . ?
C39_1 C40_1 H40_1 118.5 . . ?
C40_1 C41_1 O8_1 118.1(11) . . ?
C40_1 C41_1 C42_1 118.8(10) . . ?
O8_1 C41_1 C42_1 122.2(10) . . ?
C41_1 C42_1 C43_1 118.0(9) . . ?
C41_1 C42_1 H42_1 121.0 . . ?
C43_1 C42_1 H42_1 121.0 . . ?
C38_1 C43_1 C42_1 122.3(10) . . ?
C38_1 C43_1 H43_1 118.8 . . ?
C42_1 C43_1 H43_1 118.8 . . ?
O8_1 C44_1 H44A_1 109.5 . . ?
O8_1 C44_1 H44B_1 109.5 . . ?
H44A_1 C44_1 H44B_1 109.5 . . ?
O8_1 C44_1 H44C_1 109.5 . . ?
H44A_1 C44_1 H44C_1 109.5 . . ?
H44B_1 C44_1 H44C_1 109.5 . . ?
C2_1 O1_1 C1_1 119.1(10) . . ?
C20_1 O2_1 C16_1 123.1(6) . . ?
C28_1 O5_1 C31_1 123.6(7) . . ?
C41_1 O8_1 C44_1 123.0(11) . . ?
O1_2 C1_2 H1A_2 109.5 . . ?
O1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
O1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C7_2 C2_2 C3_2 118.7(9) . . ?
C7_2 C2_2 O1_2 116.3(9) . . ?
C3_2 C2_2 O1_2 124.4(9) . . ?
C4_2 C3_2 C2_2 120.9(10) . . ?
C4_2 C3_2 H3_2 119.5 . . ?
C2_2 C3_2 H3_2 119.5 . . ?
C3_2 C4_2 C5_2 120.6(9) . . ?
C3_2 C4_2 H4_2 119.7 . . ?
C5_2 C4_2 H4_2 119.7 . . ?
C6_2 C5_2 C4_2 114.6(9) . . ?
C6_2 C5_2 C8_2 124.3(9) . . ?
C4_2 C5_2 C8_2 120.9(8) . . ?
C5_2 C6_2 C7_2 125.3(10) . . ?
C5_2 C6_2 H6_2 117.4 . . ?
C7_2 C6_2 H6_2 117.4 . . ?
C2_2 C7_2 C6_2 118.2(10) . . ?
C2_2 C7_2 H7_2 120.9 . . ?
C6_2 C7_2 H7_2 120.9 . . ?
C13_2 C8_2 C9_2 116.9(7) . . ?
C13_2 C8_2 C5_2 119.8(8) . . ?
C9_2 C8_2 C5_2 123.3(7) . . ?
C8_2 C9_2 C10_2 123.0(8) . . ?
C8_2 C9_2 H9_2 118.5 . . ?
C10_2 C9_2 H9_2 118.5 . . ?
C14_2 C10_2 C9_2 123.4(8) . . ?
C14_2 C10_2 C11_2 120.4(8) . . ?
C9_2 C10_2 C11_2 116.0(7) . . ?
C17_2 C11_2 C12_2 123.1(7) . . ?
C17_2 C11_2 C10_2 116.6(7) . . ?
C12_2 C11_2 C10_2 120.2(7) . . ?
C13_2 C12_2 C11_2 120.6(7) . . ?
C13_2 C12_2 H12_2 119.7 . . ?
C11_2 C12_2 H12_2 119.7 . . ?
C12_2 C13_2 C8_2 123.2(7) . . ?
C12_2 C13_2 H13_2 118.4 . . ?
C8_2 C13_2 H13_2 118.4 . . ?
C10_2 C14_2 C15_2 121.8(8) . . ?
C10_2 C14_2 H14_2 119.1 . . ?
C15_2 C14_2 H14_2 119.1 . . ?
C14_2 C15_2 C18_2 123.5(7) . . ?
C14_2 C15_2 C16_2 117.3(7) . . ?
C18_2 C15_2 C16_2 119.1(7) . . ?
C17_2 C16_2 O2_2 118.1(7) . . ?
C17_2 C16_2 C15_2 123.8(7) . . ?
O2_2 C16_2 C15_2 118.1(7) . . ?
C16_2 C17_2 C11_2 119.7(7) . . ?
C16_2 C17_2 C22_2 120.0(7) . . ?
C11_2 C17_2 C22_2 119.9(7) . . ?
C19_2 C18_2 C15_2 122.3(8) . . ?
C19_2 C18_2 H18_2 118.9 . . ?
C15_2 C18_2 H18_2 118.9 . . ?
C18_2 C19_2 C44_2 121.1(8) . . ?
C18_2 C19_2 C20_2 119.1(9) . . ?
C44_2 C19_2 C20_2 119.5(9) . . ?
O4_2 C20_2 C21_2 120.0(10) . . ?
O4_2 C20_2 C19_2 119.2(10) . . ?
C21_2 C20_2 C19_2 120.7(10) . . ?
C20_2 C21_2 H21A_2 109.5 . . ?
C20_2 C21_2 H21B_2 109.5 . . ?
H21A_2 C21_2 H21B_2 109.5 . . ?
C20_2 C21_2 H21C_2 109.5 . . ?
H21A_2 C21_2 H21C_2 109.5 . . ?
H21B_2 C21_2 H21C_2 109.5 . . ?
C27_2 C22_2 C23_2 118.2(7) . . ?
C27_2 C22_2 C17_2 123.1(7) . . ?
C23_2 C22_2 C17_2 118.6(6) . . ?
C22_2 C23_2 C24_2 119.4(7) . . ?
C22_2 C23_2 C36_2 124.5(7) . . ?
C24_2 C23_2 C36_2 116.1(7) . . ?
C25_2 C24_2 C33_2 124.8(7) . . ?
C25_2 C24_2 C23_2 117.9(7) . . ?
C33_2 C24_2 C23_2 117.0(7) . . ?
C24_2 C25_2 C26_2 123.4(8) . . ?
C24_2 C25_2 H25_2 118.3 . . ?
C26_2 C25_2 H25_2 118.3 . . ?
C28_2 C26_2 C27_2 124.5(8) . . ?
C28_2 C26_2 C25_2 120.3(8) . . ?
C27_2 C26_2 C25_2 115.1(7) . . ?
C22_2 C27_2 C26_2 125.8(8) . . ?
C22_2 C27_2 O5_2 117.1(7) . . ?
C26_2 C27_2 O5_2 117.0(7) . . ?
C26_2 C28_2 C29_2 117.3(8) . . ?
C26_2 C28_2 H28_2 121.3 . . ?
C29_2 C28_2 H28_2 121.3 . . ?
C30_2 C29_2 C28_2 118.1(8) . . ?
C30_2 C29_2 C31_2 124.0(9) . . ?
C28_2 C29_2 C31_2 117.7(9) . . ?
O6_2 C30_2 O5_2 114.7(7) . . ?
O6_2 C30_2 C29_2 123.1(9) . . ?
O5_2 C30_2 C29_2 122.2(8) . . ?
O7_2 C31_2 C29_2 117.1(10) . . ?
O7_2 C31_2 C32_2 129.2(11) . . ?
C29_2 C31_2 C32_2 113.1(11) . . ?
C31_2 C32_2 H32A_2 109.5 . . ?
C31_2 C32_2 H32B_2 109.5 . . ?
H32A_2 C32_2 H32B_2 109.5 . . ?
C31_2 C32_2 H32C_2 109.5 . . ?
H32A_2 C32_2 H32C_2 109.5 . . ?
H32B_2 C32_2 H32C_2 109.5 . . ?
C34_2 C33_2 C24_2 127.4(7) . . ?
C34_2 C33_2 H33_2 116.3 . . ?
C24_2 C33_2 H33_2 116.3 . . ?
C33_2 C34_2 C35_2 112.6(7) . . ?
C33_2 C34_2 C37_2 124.9(7) . . ?
C35_2 C34_2 C37_2 122.5(7) . . ?
C36_2 C35_2 C34_2 126.7(8) . . ?
C36_2 C35_2 H35_2 116.6 . . ?
C34_2 C35_2 H35_2 116.6 . . ?
C35_2 C36_2 C23_2 120.1(8) . . ?
C35_2 C36_2 H36_2 120.0 . . ?
C23_2 C36_2 H36_2 120.0 . . ?
C38_2 C37_2 C42_2 115.2(7) . . ?
C38_2 C37_2 C34_2 123.5(8) . . ?
C42_2 C37_2 C34_2 121.2(8) . . ?
C39_2 C38_2 C37_2 125.2(10) . . ?
C39_2 C38_2 H38_2 117.4 . . ?
C37_2 C38_2 H38_2 117.4 . . ?
C38_2 C39_2 C40_2 119.1(10) . . ?
C38_2 C39_2 H39_2 120.5 . . ?
C40_2 C39_2 H39_2 120.5 . . ?
O8_2 C40_2 C41_2 116.1(9) . . ?
O8_2 C40_2 C39_2 125.1(9) . . ?
C41_2 C40_2 C39_2 118.7(9) . . ?
C40_2 C41_2 C42_2 120.5(10) . . ?
C40_2 C41_2 H41_2 119.7 . . ?
C42_2 C41_2 H41_2 119.7 . . ?
C41_2 C42_2 C37_2 120.9(9) . . ?
C41_2 C42_2 H42_2 119.6 . . ?
C37_2 C42_2 H42_2 119.6 . . ?
O8_2 C43_2 H43A_2 109.5 . . ?
O8_2 C43_2 H43B_2 109.5 . . ?
H43A_2 C43_2 H43B_2 109.5 . . ?
O8_2 C43_2 H43C_2 109.5 . . ?
H43A_2 C43_2 H43C_2 109.5 . . ?
H43B_2 C43_2 H43C_2 109.5 . . ?
O3_2 C44_2 O2_2 115.2(8) . . ?
O3_2 C44_2 C19_2 129.8(9) . . ?
O2_2 C44_2 C19_2 114.8(8) . . ?
C2_2 O1_2 C1_2 117.5(9) . . ?
C44_2 O2_2 C16_2 123.9(6) . . ?
C30_2 O5_2 C27_2 120.6(6) . . ?
C40_2 O8_2 C43_2 114.5(9) . . ?

_refine_diff_density_max         0.338
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.068



####################################################################### 
# 
# 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_sichuan_lpl28_0m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1907968'
loop_
_audit_author_name
_audit_author_address
'Peilong Lu'
;Sichuan University
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-03-20 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 H34 O8'
_chemical_formula_weight         810.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   18.690(4)
_cell_length_b                   23.158(6)
_cell_length_c                   21.551(5)
_cell_angle_alpha                90
_cell_angle_beta                 98.343(12)
_cell_angle_gamma                90
_cell_volume                     9229(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    193(2)
_cell_measurement_reflns_used    3336
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      45.15

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_F_000             3376
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.403
_shelx_estimated_absorpt_T_min   0.961
_shelx_estimated_absorpt_T_max   0.961
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      193(2)
_diffrn_radiation_wavelength     1.34139
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'BRUKER D8 VENTURE PHOTON II'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            46510
_diffrn_reflns_av_unetI/netI     0.1911
_diffrn_reflns_av_R_equivalents  0.1185
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.803
_diffrn_reflns_theta_max         51.604
_diffrn_reflns_theta_full        51.604
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measured_fraction_theta_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.965
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_point_group_measured_fraction_full 0.820
_reflns_number_total             25262
_reflns_number_gt                8764
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.653
_reflns_Friedel_fraction_max     0.666
_reflns_Friedel_fraction_full    0.666

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0800P)²+10.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.00117(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.1(6)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         25262
_refine_ls_number_parameters     2096
_refine_ls_number_restraints     1705
_refine_ls_R_factor_all          0.2404
_refine_ls_R_factor_gt           0.0990
_refine_ls_wR_factor_ref         0.2990
_refine_ls_wR_factor_gt          0.2227
_refine_ls_goodness_of_fit_ref   0.967
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1_1 C 0.7191(10) 0.2403(9) -0.5389(10) 0.165(7) Uani 1 1 d . U . . .
H1A_1 H 0.699467 0.233851 -0.583007 0.248 Uiso 1 1 calc R U . . .
H1B_1 H 0.679660 0.240033 -0.513517 0.248 Uiso 1 1 calc R U . . .
H1C_1 H 0.753603 0.209497 -0.524507 0.248 Uiso 1 1 calc R U . . .
C2_1 C 0.7727(6) 0.3164(5) -0.4723(4) 0.118(4) Uani 1 1 d G U . . .
C3_1 C 0.8070(6) 0.3699(5) -0.4691(4) 0.118(4) Uani 1 1 d G U . . .
H3_1 H 0.816681 0.388257 -0.506411 0.142 Uiso 1 1 calc R U . . .
C4_1 C 0.8270(5) 0.3964(3) -0.4113(5) 0.107(4) Uani 1 1 d G U . . .
H4_1 H 0.850442 0.432871 -0.409145 0.128 Uiso 1 1 calc R U . . .
C5_1 C 0.8129(5) 0.3694(4) -0.3568(4) 0.088(3) Uani 1 1 d G U . . .
C6_1 C 0.7786(5) 0.3160(4) -0.3600(5) 0.092(4) Uani 1 1 d G U . . .
H6_1 H 0.768915 0.297613 -0.322706 0.110 Uiso 1 1 calc R U . . .
C7_1 C 0.7586(5) 0.2895(3) -0.4178(6) 0.103(4) Uani 1 1 d G U . . .
H7_1 H 0.735153 0.252998 -0.419971 0.123 Uiso 1 1 calc R U . . .
C8_1 C 0.8359(7) 0.3966(6) -0.2948(7) 0.079(3) Uani 1 1 d . U . . .
C9_1 C 0.8371(7) 0.4584(6) -0.2874(7) 0.080(4) Uani 1 1 d . U . . .
H9_1 H 0.823627 0.481740 -0.323382 0.095 Uiso 1 1 calc R U . . .
C10_1 C 0.8561(7) 0.4840(6) -0.2325(7) 0.078(3) Uani 1 1 d . U . . .
H10_1 H 0.856754 0.525048 -0.231111 0.093 Uiso 1 1 calc R U . . .
C11_1 C 0.8751(7) 0.4534(5) -0.1767(7) 0.066(3) Uani 1 1 d . U . . .
C12_1 C 0.8747(7) 0.3916(5) -0.1803(7) 0.071(3) Uani 1 1 d . U . . .
C13_1 C 0.8560(7) 0.3665(6) -0.2405(7) 0.078(4) Uani 1 1 d . U . . .
H13_1 H 0.857507 0.325622 -0.243327 0.094 Uiso 1 1 calc R U . . .
C14_1 C 0.8913(7) 0.3586(6) -0.1265(7) 0.074(3) Uani 1 1 d . U . . .
H14_1 H 0.890918 0.317694 -0.129676 0.089 Uiso 1 1 calc R U . . .
C15_1 C 0.9080(7) 0.3839(5) -0.0688(8) 0.072(3) Uani 1 1 d . U . . .
C16_1 C 0.9084(7) 0.4454(5) -0.0665(7) 0.071(3) Uani 1 1 d . U . . .
C17_1 C 0.8930(6) 0.4804(5) -0.1177(7) 0.064(3) Uani 1 1 d . U . . .
C18_1 C 0.9212(8) 0.3551(6) -0.0127(8) 0.088(4) Uani 1 1 d . U . . .
H18_1 H 0.925092 0.314204 -0.013937 0.106 Uiso 1 1 calc R U . . .
C19_1 C 0.9288(9) 0.3803(6) 0.0435(8) 0.101(4) Uani 1 1 d . U . . .
C20_1 C 0.9337(9) 0.4440(6) 0.0479(9) 0.092(4) Uani 1 1 d . U . . .
C21_1 C 0.9392(12) 0.3471(8) 0.1031(10) 0.141(5) Uani 1 1 d . U . . .
C22_1 C 0.8363(12) 0.3969(7) 0.1425(7) 0.203(7) Uani 1 1 d G U . . .
H22_1 H 0.814614 0.406914 0.101267 0.243 Uiso 1 1 calc R U . . .
C23_1 C 0.9007(12) 0.3659(7) 0.1514(9) 0.185(6) Uani 1 1 d G U . . .
C24_1 C 0.9324(9) 0.3512(7) 0.2117(12) 0.226(7) Uani 1 1 d G U . . .
H24_1 H 0.976430 0.329971 0.217824 0.271 Uiso 1 1 calc R U . . .
C25_1 C 0.8998(13) 0.3674(8) 0.2630(7) 0.239(7) Uani 1 1 d G U . . .
H25_1 H 0.921555 0.357390 0.304216 0.287 Uiso 1 1 calc R U . . .
C26_1 C 0.8355(13) 0.3984(8) 0.2541(9) 0.235(7) Uani 1 1 d G U . . .
H26_1 H 0.813209 0.409571 0.289134 0.282 Uiso 1 1 calc R U . . .
C27_1 C 0.8037(9) 0.4131(7) 0.1938(12) 0.224(7) Uani 1 1 d G U . . .
H27_1 H 0.759737 0.434334 0.187660 0.269 Uiso 1 1 calc R U . . .
C28_1 C 0.8945(7) 0.5449(5) -0.1103(6) 0.061(3) Uani 1 1 d . U . . .
C29_1 C 0.9472(7) 0.5764(5) -0.1294(6) 0.067(3) Uani 1 1 d . U . . .
C30_1 C 0.9529(7) 0.6376(5) -0.1219(7) 0.072(3) Uani 1 1 d . U . . .
C31_1 C 1.0089(7) 0.6667(5) -0.1489(7) 0.078(3) Uani 1 1 d . U . . .
H31_1 H 1.012875 0.707529 -0.145170 0.094 Uiso 1 1 calc R U . . .
C32_1 C 1.0557(8) 0.6379(5) -0.1791(7) 0.080(3) Uani 1 1 d . U . . .
C33_1 C 1.0497(8) 0.5777(6) -0.1846(8) 0.083(3) Uani 1 1 d . U . . .
C34_1 C 1.1142(10) 0.6678(7) -0.2092(9) 0.100(4) Uani 1 1 d . U . . .
C35_1 C 1.0980(8) 0.6955(5) -0.2681(5) 0.126(4) Uani 1 1 d G U . . .
C36_1 C 1.1546(6) 0.7211(6) -0.2933(7) 0.143(5) Uani 1 1 d G U . . .
H36_1 H 1.201508 0.722572 -0.269522 0.171 Uiso 1 1 calc R U . . .
C37_1 C 1.1425(8) 0.7446(6) -0.3533(7) 0.168(6) Uani 1 1 d G U . . .
H37_1 H 1.181200 0.762111 -0.370470 0.201 Uiso 1 1 calc R U . . .
C38_1 C 1.0739(9) 0.7425(6) -0.3881(5) 0.176(6) Uani 1 1 d G U . . .
H38_1 H 1.065615 0.758510 -0.429033 0.211 Uiso 1 1 calc R U . . .
C39_1 C 1.0173(7) 0.7168(7) -0.3629(7) 0.179(6) Uani 1 1 d G U . . .
H39_1 H 0.970337 0.715369 -0.386650 0.215 Uiso 1 1 calc R U . . .
C40_1 C 1.0293(7) 0.6933(6) -0.3029(7) 0.157(5) Uani 1 1 d G U . . .
H40_1 H 0.990643 0.675830 -0.285702 0.189 Uiso 1 1 calc R U . . .
C41_1 C 0.9019(7) 0.6642(5) -0.0940(6) 0.069(3) Uani 1 1 d . U . . .
H41_1 H 0.905270 0.704731 -0.087749 0.083 Uiso 1 1 calc R U . . .
C42_1 C 0.8438(7) 0.6345(5) -0.0735(7) 0.068(3) Uani 1 1 d . U . . .
C43_1 C 0.8426(7) 0.5729(5) -0.0815(6) 0.068(3) Uani 1 1 d . U . . .
C44_1 C 0.7889(7) 0.6625(5) -0.0483(6) 0.073(3) Uani 1 1 d . U . . .
H44_1 H 0.791648 0.703227 -0.043278 0.088 Uiso 1 1 calc R U . . .
C45_1 C 0.7321(8) 0.6346(5) -0.0308(7) 0.074(3) Uani 1 1 d . U . . .
C46_1 C 0.7323(7) 0.5728(5) -0.0375(6) 0.078(3) Uani 1 1 d . U . . .
H46_1 H 0.694099 0.551325 -0.023869 0.093 Uiso 1 1 calc R U . . .
C47_1 C 0.7845(7) 0.5437(5) -0.0623(6) 0.070(3) Uani 1 1 d . U . . .
H47_1 H 0.781358 0.502893 -0.066683 0.084 Uiso 1 1 calc R U . . .
C48_1 C 0.6710(8) 0.6652(6) -0.0075(7) 0.087(3) Uani 1 1 d . U . . .
C49_1 C 0.6747(9) 0.7226(7) 0.0065(8) 0.115(4) Uani 1 1 d . U . . .
H49_1 H 0.717559 0.743300 0.002058 0.138 Uiso 1 1 calc R U . . .
C50_1 C 0.6177(10) 0.7519(7) 0.0271(9) 0.130(5) Uani 1 1 d . U . . .
H50_1 H 0.621541 0.791939 0.036485 0.156 Uiso 1 1 calc R U . . .
C51_1 C 0.5569(10) 0.7228(8) 0.0335(10) 0.128(4) Uani 1 1 d . U . . .
C52_1 C 0.5513(9) 0.6667(7) 0.0232(9) 0.118(4) Uani 1 1 d . U . . .
H52_1 H 0.508817 0.646517 0.029778 0.141 Uiso 1 1 calc R U . . .
C53_1 C 0.6100(8) 0.6369(6) 0.0019(8) 0.098(4) Uani 1 1 d . U . . .
H53_1 H 0.606174 0.596573 -0.005852 0.117 Uiso 1 1 calc R U . . .
C54_1 C 0.4395(10) 0.7279(9) 0.0637(10) 0.167(7) Uani 1 1 d . U . . .
H54A_1 H 0.408019 0.726798 0.023189 0.250 Uiso 1 1 calc R U . . .
H54B_1 H 0.414983 0.748658 0.094257 0.250 Uiso 1 1 calc R U . . .
H54C_1 H 0.450297 0.688434 0.078497 0.250 Uiso 1 1 calc R U . . .
O1_1 O 0.7556(6) 0.2955(5) -0.5324(6) 0.136(4) Uani 1 1 d . U . . .
O2_1 O 0.9243(5) 0.4716(3) -0.0085(5) 0.081(3) Uani 1 1 d . U . . .
O3_1 O 0.9442(6) 0.4716(4) 0.0934(5) 0.111(4) Uani 1 1 d . U . . .
O4_1 O 0.9751(9) 0.3026(5) 0.1069(7) 0.186(6) Uani 1 1 d . U . . .
O5_1 O 0.9957(5) 0.5487(3) -0.1621(4) 0.074(2) Uani 1 1 d . U . . .
O6_1 O 1.0899(6) 0.5476(4) -0.2128(5) 0.109(4) Uani 1 1 d . U . . .
O7_1 O 1.1732(7) 0.6694(5) -0.1753(7) 0.135(4) Uani 1 1 d . U . . .
O8_1 O 0.5038(7) 0.7563(5) 0.0569(7) 0.153(4) Uani 1 1 d . U . . .
C1_2 C 1.0175(15) 0.9680(12) 0.5843(12) 0.218(10) Uani 1 1 d . U . . .
H1A_2 H 1.018327 0.995231 0.619156 0.262 Uiso 1 1 calc R U . . .
H1B_2 H 0.984679 0.935998 0.589833 0.262 Uiso 1 1 calc R U . . .
H1C_2 H 1.066372 0.952796 0.583542 0.262 Uiso 1 1 calc R U . . .
C2_2 C 0.9939(7) 0.9560(6) 0.4813(6) 0.175(5) Uani 1 1 d G U . . .
C3_2 C 1.0004(7) 0.8963(6) 0.4783(6) 0.172(5) Uani 1 1 d G U . . .
H3_2 H 1.009052 0.874216 0.515754 0.206 Uiso 1 1 calc R U . . .
C4_2 C 0.9944(7) 0.8689(4) 0.4203(7) 0.148(5) Uani 1 1 d G U . . .
H4_2 H 0.998905 0.828107 0.418253 0.177 Uiso 1 1 calc R U . . .
C5_2 C 0.9818(6) 0.9012(5) 0.3655(5) 0.124(4) Uani 1 1 d G U . . .
C6_2 C 0.9752(7) 0.9609(5) 0.3685(6) 0.152(5) Uani 1 1 d G U . . .
H6_2 H 0.966614 0.982948 0.331020 0.182 Uiso 1 1 calc R U . . .
C7_2 C 0.9813(7) 0.9883(4) 0.4264(7) 0.168(6) Uani 1 1 d G U . . .
H7_2 H 0.976761 1.029058 0.428521 0.202 Uiso 1 1 calc R U . . .
C8_2 C 0.9710(8) 0.8751(7) 0.3005(9) 0.095(4) Uani 1 1 d . U . . .
C9_2 C 0.9695(8) 0.8118(6) 0.2959(8) 0.097(4) Uani 1 1 d . U . . .
H9_2 H 0.978370 0.788940 0.332787 0.116 Uiso 1 1 calc R U . . .
C10_2 C 0.9551(7) 0.7858(6) 0.2380(8) 0.091(4) Uani 1 1 d . U . . .
H10_2 H 0.955912 0.744826 0.235756 0.109 Uiso 1 1 calc R U . . .
C11_2 C 0.9397(7) 0.8166(5) 0.1836(8) 0.077(3) Uani 1 1 d . U . . .
C12_2 C 0.9447(7) 0.8785(5) 0.1902(8) 0.079(3) Uani 1 1 d . U . . .
C13_2 C 0.9592(7) 0.9021(6) 0.2511(8) 0.085(4) Uani 1 1 d . U . . .
H13_2 H 0.959878 0.943013 0.254129 0.102 Uiso 1 1 calc R U . . .
C14_2 C 0.9290(7) 0.9100(6) 0.1351(8) 0.085(4) Uani 1 1 d . U . . .
H14_2 H 0.930965 0.950919 0.138532 0.103 Uiso 1 1 calc R U . . .
C15_2 C 0.9112(8) 0.8878(6) 0.0774(8) 0.085(3) Uani 1 1 d . U . . .
C16_2 C 0.9037(7) 0.8267(5) 0.0729(8) 0.075(3) Uani 1 1 d . U . . .
C17_2 C 0.9190(7) 0.7915(5) 0.1248(7) 0.074(3) Uani 1 1 d . U . . .
C18_2 C 0.8916(9) 0.9207(7) 0.0248(8) 0.100(4) Uani 1 1 d . U . . .
H18_2 H 0.896639 0.961557 0.026605 0.120 Uiso 1 1 calc R U . . .
C19_2 C 0.8652(10) 0.8946(7) -0.0289(9) 0.111(4) Uani 1 1 d . U . . .
C20_2 C 0.8618(10) 0.8322(7) -0.0349(10) 0.106(4) Uani 1 1 d . U . . .
C21_2 C 0.8355(13) 0.9328(10) -0.0847(12) 0.163(5) Uani 1 1 d . U . . .
C22_2 C 0.7636(7) 0.9348(9) -0.1050(10) 0.202(6) Uani 1 1 d G U . . .
C23_2 C 0.7138(12) 0.9004(8) -0.0802(7) 0.226(7) Uani 1 1 d G U . . .
H23_2 H 0.729405 0.875600 -0.045772 0.271 Uiso 1 1 calc R U . . .
C24_2 C 0.6411(10) 0.9023(8) -0.1057(10) 0.252(7) Uani 1 1 d G U . . .
H24_2 H 0.607078 0.878769 -0.088733 0.303 Uiso 1 1 calc R U . . .
C25_2 C 0.6182(8) 0.9386(10) -0.1561(10) 0.262(8) Uani 1 1 d G U . . .
H25_2 H 0.568583 0.939837 -0.173530 0.315 Uiso 1 1 calc R U . . .
C26_2 C 0.6680(12) 0.9729(8) -0.1809(7) 0.255(8) Uani 1 1 d G U . . .
H26_2 H 0.652414 0.997738 -0.215366 0.306 Uiso 1 1 calc R U . . .
C27_2 C 0.7407(10) 0.9711(8) -0.1554(10) 0.231(7) Uani 1 1 d G U . . .
H27_2 H 0.774741 0.994570 -0.172404 0.277 Uiso 1 1 calc R U . . .
C28_2 C 0.9061(7) 0.7268(5) 0.1173(6) 0.069(3) Uani 1 1 d . U . . .
C29_2 C 0.9553(8) 0.6923(5) 0.0939(7) 0.074(3) Uani 1 1 d . U . . .
C30_2 C 0.9430(8) 0.6325(5) 0.0838(7) 0.073(3) Uani 1 1 d . U . . .
C31_2 C 0.9973(8) 0.6019(5) 0.0542(6) 0.079(3) Uani 1 1 d . U . . .
H31_2 H 0.989951 0.562095 0.044569 0.094 Uiso 1 1 calc R U . . .
C32_2 C 1.0558(8) 0.6268(5) 0.0403(7) 0.085(3) Uani 1 1 d . U . . .
C33_2 C 1.0673(8) 0.6888(5) 0.0514(7) 0.082(3) Uani 1 1 d . U . . .
C34_2 C 1.1090(9) 0.5945(6) 0.0094(10) 0.106(4) Uani 1 1 d . U . . .
C35_2 C 1.1885(6) 0.5989(5) 0.0308(9) 0.137(5) Uani 1 1 d G U . . .
C36_2 C 1.2359(9) 0.5822(5) -0.0099(6) 0.171(6) Uani 1 1 d G U . . .
H36_2 H 1.217694 0.571469 -0.051779 0.205 Uiso 1 1 calc R U . . .
C37_2 C 1.3099(8) 0.5810(6) 0.0107(8) 0.192(6) Uani 1 1 d G U . . .
H37_2 H 1.342272 0.569574 -0.017179 0.230 Uiso 1 1 calc R U . . .
C38_2 C 1.3365(6) 0.5967(6) 0.0720(9) 0.194(7) Uani 1 1 d G U . . .
H38_2 H 1.387042 0.595882 0.085999 0.233 Uiso 1 1 calc R U . . .
C39_2 C 1.2891(10) 0.6134(6) 0.1127(6) 0.190(6) Uani 1 1 d G U . . .
H39_2 H 1.307233 0.624087 0.154577 0.228 Uiso 1 1 calc R U . . .
C40_2 C 1.2151(9) 0.6145(5) 0.0921(8) 0.165(6) Uani 1 1 d G U . . .
H40_2 H 1.182654 0.625983 0.119978 0.199 Uiso 1 1 calc R U . . .
C41_2 C 0.8828(7) 0.6077(5) 0.1003(6) 0.071(3) Uani 1 1 d . U . . .
H41_2 H 0.874529 0.567524 0.094306 0.085 Uiso 1 1 calc R U . . .
C42_2 C 0.8351(7) 0.6406(5) 0.1253(6) 0.067(3) Uani 1 1 d . U . . .
C43_2 C 0.8443(7) 0.7006(5) 0.1344(6) 0.067(3) Uani 1 1 d . U . . .
C44_2 C 0.7914(8) 0.7337(6) 0.1599(6) 0.082(3) Uani 1 1 d . U . . .
H44_2 H 0.797871 0.774142 0.165974 0.098 Uiso 1 1 calc R U . . .
C45_2 C 0.7298(8) 0.7065(5) 0.1758(7) 0.084(4) Uani 1 1 d . U . . .
H45_2 H 0.694201 0.728717 0.192357 0.101 Uiso 1 1 calc R U . . .
C46_2 C 0.7200(8) 0.6465(5) 0.1676(7) 0.078(3) Uani 1 1 d . U . . .
C47_2 C 0.7699(8) 0.6150(5) 0.1426(6) 0.078(3) Uani 1 1 d . U . . .
H47_2 H 0.761964 0.574753 0.136159 0.093 Uiso 1 1 calc R U . . .
C48_2 C 0.6544(8) 0.6204(6) 0.1884(7) 0.083(3) Uani 1 1 d . U . . .
C49_2 C 0.6561(9) 0.5634(6) 0.2116(7) 0.098(4) Uani 1 1 d . U . . .
H49_2 H 0.698732 0.541141 0.211058 0.117 Uiso 1 1 calc R U . . .
C50_2 C 0.5984(9) 0.5385(6) 0.2350(7) 0.101(4) Uani 1 1 d . U . . .
H50_2 H 0.600499 0.500212 0.251117 0.121 Uiso 1 1 calc R U . . .
C51_2 C 0.5373(10) 0.5725(7) 0.2338(8) 0.105(4) Uani 1 1 d . U . . .
C52_2 C 0.5346(9) 0.6267(7) 0.2101(8) 0.104(4) Uani 1 1 d . U . . .
H52_2 H 0.491208 0.648320 0.208350 0.125 Uiso 1 1 calc R U . . .
C53_2 C 0.5917(8) 0.6505(6) 0.1890(7) 0.093(4) Uani 1 1 d . U . . .
H53_2 H 0.588569 0.689162 0.174118 0.112 Uiso 1 1 calc R U . . .
C54_2 C 0.4794(11) 0.5052(8) 0.2936(9) 0.157(7) Uani 1 1 d . U . . .
H54A_2 H 0.431841 0.496886 0.305639 0.189 Uiso 1 1 calc R U . . .
H54B_2 H 0.495152 0.472174 0.270502 0.189 Uiso 1 1 calc R U . . .
H54C_2 H 0.514380 0.512029 0.331301 0.189 Uiso 1 1 calc R U . . .
O1_2 O 0.9958(11) 0.9937(7) 0.5328(9) 0.204(6) Uani 1 1 d . U . . .
O2_2 O 0.8825(5) 0.8013(4) 0.0168(5) 0.089(3) Uani 1 1 d . U . . .
O3_2 O 0.8384(7) 0.8076(5) -0.0845(6) 0.129(4) Uani 1 1 d . U . . .
O4_2 O 0.8786(10) 0.9648(8) -0.1034(8) 0.219(7) Uani 1 1 d . U . . .
O5_2 O 1.0158(5) 0.7180(3) 0.0758(4) 0.076(2) Uani 1 1 d . U . . .
O6_2 O 1.1181(6) 0.7163(4) 0.0388(5) 0.107(3) Uani 1 1 d . U . . .
O7_2 O 1.0865(6) 0.5611(4) -0.0330(6) 0.115(4) Uani 1 1 d . U . . .
O8_2 O 0.4749(6) 0.5521(5) 0.2571(6) 0.121(3) Uani 1 1 d . U . . .
C1_3 C -0.0572(12) 0.0069(10) 0.7823(10) 0.179(8) Uani 1 1 d . U . . .
H1A_3 H -0.038092 -0.022625 0.756520 0.269 Uiso 1 1 calc R U . . .
H1B_3 H -0.107906 -0.001559 0.785327 0.269 Uiso 1 1 calc R U . . .
H1C_3 H -0.028994 0.006873 0.824364 0.269 Uiso 1 1 calc R U . . .
C2_3 C 0.0109(5) 0.0776(5) 0.7338(5) 0.111(4) Uani 1 1 d G U . . .
C3_3 C 0.0090(5) 0.1312(4) 0.7045(5) 0.103(4) Uani 1 1 d G U . . .
H3_3 H -0.034294 0.153309 0.699251 0.124 Uiso 1 1 calc R U . . .
C4_3 C 0.0705(6) 0.1526(3) 0.6831(5) 0.099(4) Uani 1 1 d G U . . .
H4_3 H 0.069198 0.189188 0.663112 0.118 Uiso 1 1 calc R U . . .
C5_3 C 0.1338(5) 0.1203(4) 0.6908(5) 0.088(3) Uani 1 1 d G U . . .
C6_3 C 0.1357(5) 0.0667(4) 0.7200(5) 0.095(4) Uani 1 1 d G U . . .
H6_3 H 0.179038 0.044589 0.725333 0.114 Uiso 1 1 calc R U . . .
C7_3 C 0.0743(6) 0.0453(3) 0.7415(4) 0.104(4) Uani 1 1 d G U . . .
H7_3 H 0.075547 0.008708 0.761473 0.125 Uiso 1 1 calc R U . . .
C8_3 C 0.1973(8) 0.1447(6) 0.6694(7) 0.082(3) Uani 1 1 d . U . . .
C9_3 C 0.2095(8) 0.2040(6) 0.6733(6) 0.082(4) Uani 1 1 d . U . . .
H9_3 H 0.174934 0.228218 0.688679 0.099 Uiso 1 1 calc R U . . .
C10_3 C 0.2707(8) 0.2285(6) 0.6552(6) 0.079(3) Uani 1 1 d . U . . .
H10_3 H 0.276731 0.269176 0.657324 0.094 Uiso 1 1 calc R U . . .
C11_3 C 0.3254(8) 0.1937(5) 0.6332(6) 0.072(3) Uani 1 1 d . U . . .
C12_3 C 0.3132(8) 0.1334(5) 0.6282(6) 0.070(3) Uani 1 1 d . U . . .
C13_3 C 0.2483(8) 0.1111(5) 0.6456(6) 0.074(3) Uani 1 1 d . U . . .
H13_3 H 0.239291 0.070868 0.640519 0.089 Uiso 1 1 calc R U . . .
C14_3 C 0.3624(8) 0.0999(5) 0.6047(6) 0.080(3) Uani 1 1 d . U . . .
H14_3 H 0.352816 0.059876 0.598632 0.096 Uiso 1 1 calc R U . . .
C15_3 C 0.4258(8) 0.1223(5) 0.5894(7) 0.076(3) Uani 1 1 d . U . . .
C16_3 C 0.4371(8) 0.1821(5) 0.5950(7) 0.074(3) Uani 1 1 d . U . . .
C17_3 C 0.3890(8) 0.2166(5) 0.6150(6) 0.075(3) Uani 1 1 d . U . . .
C18_3 C 0.4791(8) 0.0881(5) 0.5613(7) 0.085(4) Uani 1 1 d . U . . .
H18_3 H 0.469369 0.048828 0.550651 0.102 Uiso 1 1 calc R U . . .
C19_3 C 0.5417(8) 0.1124(5) 0.5505(8) 0.091(3) Uani 1 1 d . U . . .
C20_3 C 0.5554(9) 0.1727(6) 0.5605(8) 0.095(4) Uani 1 1 d . U . . .
C21_3 C 0.5946(10) 0.0765(7) 0.5217(10) 0.114(4) Uani 1 1 d . U . . .
C22_3 C 0.6687(6) 0.0717(5) 0.5556(8) 0.139(5) Uani 1 1 d G U . . .
C23_3 C 0.6871(8) 0.0840(6) 0.6191(8) 0.170(6) Uani 1 1 d G U . . .
H23_3 H 0.651003 0.096369 0.642932 0.204 Uiso 1 1 calc R U . . .
C24_3 C 0.7584(10) 0.0782(7) 0.6476(6) 0.198(6) Uani 1 1 d G U . . .
H24_3 H 0.770951 0.086561 0.690964 0.237 Uiso 1 1 calc R U . . .
C25_3 C 0.8112(6) 0.0601(7) 0.6127(9) 0.205(7) Uani 1 1 d G U . . .
H25_3 H 0.859882 0.056102 0.632190 0.246 Uiso 1 1 calc R U . . .
C26_3 C 0.7928(7) 0.0478(6) 0.5492(8) 0.196(6) Uani 1 1 d G U . . .
H26_3 H 0.828867 0.035451 0.525384 0.236 Uiso 1 1 calc R U . . .
C27_3 C 0.7215(9) 0.0536(6) 0.5207(6) 0.165(6) Uani 1 1 d G U . . .
H27_3 H 0.708920 0.045258 0.477350 0.198 Uiso 1 1 calc R U . . .
C28_3 C 0.4002(7) 0.2844(5) 0.6166(7) 0.072(3) Uani 1 1 d . U . . .
C29_3 C 0.4245(7) 0.3145(5) 0.6717(7) 0.074(3) Uani 1 1 d . U . . .
C30_3 C 0.4288(7) 0.3759(5) 0.6718(8) 0.076(3) Uani 1 1 d . U . . .
C31_3 C 0.4136(7) 0.4037(5) 0.6115(7) 0.081(3) Uani 1 1 d . U . . .
H31_3 H 0.419846 0.444305 0.609172 0.097 Uiso 1 1 calc R U . . .
C32_3 C 0.3908(8) 0.3743(5) 0.5583(8) 0.084(3) Uani 1 1 d . U . . .
C33_3 C 0.3847(8) 0.3137(5) 0.5623(8) 0.079(3) Uani 1 1 d . U . . .
C34_3 C 0.3721(8) 0.4038(6) 0.4991(8) 0.093(4) Uani 1 1 d . U . . .
H34_3 H 0.382216 0.443728 0.495344 0.111 Uiso 1 1 calc R U . . .
C35_3 C 0.3398(10) 0.3733(7) 0.4490(9) 0.114(4) Uani 1 1 d . U . . .
C36_3 C 0.3363(10) 0.3095(7) 0.4531(10) 0.101(4) Uani 1 1 d . U . . .
C37_3 C 0.3164(14) 0.4016(9) 0.3877(11) 0.159(5) Uani 1 1 d . U . . .
C38_3 C 0.1924(17) 0.3741(9) 0.3836(8) 0.263(8) Uani 1 1 d G U . . .
H38_3 H 0.197950 0.377346 0.427960 0.315 Uiso 1 1 calc R U . . .
C39_3 C 0.2500(11) 0.3870(8) 0.3518(14) 0.225(6) Uani 1 1 d G U . . .
C40_3 C 0.2419(12) 0.3822(9) 0.2869(14) 0.268(8) Uani 1 1 d G U . . .
H40_3 H 0.281327 0.390990 0.265143 0.322 Uiso 1 1 calc R U . . .
C41_3 C 0.1762(17) 0.3646(9) 0.2537(8) 0.282(9) Uani 1 1 d G U . . .
H41_3 H 0.170653 0.361339 0.209315 0.339 Uiso 1 1 calc R U . . .
C42_3 C 0.1186(10) 0.3517(8) 0.2855(14) 0.286(9) Uani 1 1 d G U . . .
H42_3 H 0.073628 0.339691 0.262809 0.343 Uiso 1 1 calc R U . . .
C43_3 C 0.1267(12) 0.3565(9) 0.3504(14) 0.286(8) Uani 1 1 d G U . . .
H43_3 H 0.087274 0.347694 0.372131 0.343 Uiso 1 1 calc R U . . .
C44_3 C 0.4413(7) 0.2876(5) 0.7296(7) 0.083(4) Uani 1 1 d . U . . .
H44_3 H 0.441352 0.246633 0.732274 0.100 Uiso 1 1 calc R U . . .
C45_3 C 0.4577(7) 0.3197(5) 0.7824(8) 0.087(4) Uani 1 1 d . U . . .
H45_3 H 0.466334 0.300041 0.821421 0.104 Uiso 1 1 calc R U . . .
C46_3 C 0.4629(8) 0.3809(5) 0.7829(8) 0.084(3) Uani 1 1 d . U . . .
C47_3 C 0.4478(7) 0.4053(5) 0.7271(7) 0.075(3) Uani 1 1 d . U . . .
H47_3 H 0.450302 0.446215 0.725039 0.090 Uiso 1 1 calc R U . . .
C48_3 C 0.4761(9) 0.4145(6) 0.8419(9) 0.104(4) Uani 1 1 d . U . . .
C49_3 C 0.4921(10) 0.4735(6) 0.8426(9) 0.126(5) Uani 1 1 d . U . . .
H49_3 H 0.494515 0.492329 0.803790 0.152 Uiso 1 1 calc R U . . .
C50_3 C 0.5040(11) 0.5046(7) 0.8951(10) 0.142(5) Uani 1 1 d . U . . .
H50_3 H 0.513909 0.544618 0.892074 0.170 Uiso 1 1 calc R U . . .
C51_3 C 0.5025(12) 0.4816(8) 0.9523(10) 0.141(4) Uani 1 1 d . U . . .
C52_3 C 0.4878(10) 0.4233(7) 0.9543(9) 0.136(5) Uani 1 1 d . U . . .
H52_3 H 0.483387 0.405327 0.993190 0.164 Uiso 1 1 calc R U . . .
C53_3 C 0.4792(9) 0.3906(7) 0.8986(9) 0.120(4) Uani 1 1 d . U . . .
H53_3 H 0.475566 0.349801 0.901536 0.145 Uiso 1 1 calc R U . . .
C54_3 C 0.5210(14) 0.4918(9) 1.0617(10) 0.179(8) Uani 1 1 d . U . . .
H54A_3 H 0.472927 0.485008 1.073375 0.268 Uiso 1 1 calc R U . . .
H54B_3 H 0.548414 0.517594 1.092494 0.268 Uiso 1 1 calc R U . . .
H54C_3 H 0.546638 0.454940 1.060976 0.268 Uiso 1 1 calc R U . . .
O1_3 O -0.0521(7) 0.0618(6) 0.7544(6) 0.136(4) Uani 1 1 d . U . . .
O2_3 O 0.5009(5) 0.2051(3) 0.5806(5) 0.084(3) Uani 1 1 d . U . . .
O3_3 O 0.6072(6) 0.1975(4) 0.5521(6) 0.127(4) Uani 1 1 d . U . . .
O4_3 O 0.5740(6) 0.0440(5) 0.4785(6) 0.125(4) Uani 1 1 d . U . . .
O5_3 O 0.3568(5) 0.2836(3) 0.5090(5) 0.087(3) Uani 1 1 d . U . . .
O6_3 O 0.3107(7) 0.2789(4) 0.4089(6) 0.118(4) Uani 1 1 d . U . . .
O7_3 O 0.3564(9) 0.4352(7) 0.3690(7) 0.195(6) Uani 1 1 d . U . . .
O8_3 O 0.5140(9) 0.5169(6) 1.0031(8) 0.167(5) Uani 1 1 d . U . . .
C1_4 C 0.7684(11) 0.2543(9) 1.0611(9) 0.157(7) Uani 1 1 d . U . . .
H1A_4 H 0.772830 0.247360 1.106355 0.236 Uiso 1 1 calc R U . . .
H1B_4 H 0.738375 0.224008 1.038689 0.236 Uiso 1 1 calc R U . . .
H1C_4 H 0.816490 0.253747 1.048101 0.236 Uiso 1 1 calc R U . . .
C2_4 C 0.7237(5) 0.3282(5) 0.9865(4) 0.108(4) Uani 1 1 d G U . . .
C3_4 C 0.7365(5) 0.2957(3) 0.9350(6) 0.097(4) Uani 1 1 d G U . . .
H3_4 H 0.757824 0.258544 0.940956 0.117 Uiso 1 1 calc R U . . .
C4_4 C 0.7179(5) 0.3176(4) 0.8748(5) 0.092(4) Uani 1 1 d G U . . .
H4_4 H 0.726589 0.295439 0.839559 0.111 Uiso 1 1 calc R U . . .
C5_4 C 0.6866(5) 0.3720(4) 0.8661(4) 0.087(3) Uani 1 1 d G U . . .
C6_4 C 0.6739(5) 0.4045(3) 0.9176(6) 0.106(4) Uani 1 1 d G U . . .
H6_4 H 0.652533 0.441708 0.911647 0.127 Uiso 1 1 calc R U . . .
C7_4 C 0.6925(6) 0.3826(4) 0.9778(5) 0.115(4) Uani 1 1 d G U . . .
H7_4 H 0.683769 0.404815 1.013045 0.138 Uiso 1 1 calc R U . . .
C8_4 C 0.6664(7) 0.3954(6) 0.8019(8) 0.080(3) Uani 1 1 d . U . . .
C9_4 C 0.6448(7) 0.3614(6) 0.7519(8) 0.078(4) Uani 1 1 d . U . . .
H9_4 H 0.643826 0.320862 0.758526 0.094 Uiso 1 1 calc R U . . .
C10_4 C 0.6235(7) 0.3821(6) 0.6906(8) 0.073(3) Uani 1 1 d . U . . .
C11_4 C 0.6275(7) 0.4434(5) 0.6815(8) 0.075(3) Uani 1 1 d . U . . .
C12_4 C 0.6522(7) 0.4778(6) 0.7345(8) 0.081(4) Uani 1 1 d . U . . .
H12_4 H 0.655510 0.518394 0.729205 0.097 Uiso 1 1 calc R U . . .
C13_4 C 0.6711(7) 0.4554(6) 0.7917(8) 0.085(4) Uani 1 1 d . U . . .
H13_4 H 0.687943 0.480196 0.825878 0.102 Uiso 1 1 calc R U . . .
C14_4 C 0.6095(7) 0.4662(5) 0.6204(7) 0.069(3) Uani 1 1 d . U . . .
C15_4 C 0.5912(8) 0.4316(5) 0.5713(8) 0.079(3) Uani 1 1 d . U . . .
C16_4 C 0.5849(8) 0.3693(5) 0.5802(8) 0.082(3) Uani 1 1 d . U . . .
C17_4 C 0.6030(7) 0.3478(6) 0.6388(8) 0.080(4) Uani 1 1 d . U . . .
H17_4 H 0.601444 0.307153 0.644416 0.096 Uiso 1 1 calc R U . . .
C18_4 C 0.5625(8) 0.3379(6) 0.5233(8) 0.087(4) Uani 1 1 d . U . . .
H18_4 H 0.556640 0.297316 0.526766 0.105 Uiso 1 1 calc R U . . .
C19_4 C 0.5498(9) 0.3599(6) 0.4679(9) 0.103(4) Uani 1 1 d . U . . .
C20_4 C 0.5624(10) 0.4219(6) 0.4617(9) 0.104(4) Uani 1 1 d . U . . .
C21_4 C 0.5238(11) 0.3251(8) 0.4122(10) 0.123(4) Uani 1 1 d . U . . .
C22_4 C 0.5514(12) 0.3325(7) 0.3535(7) 0.168(5) Uani 1 1 d G U . . .
C23_4 C 0.5059(8) 0.3195(7) 0.2984(11) 0.196(6) Uani 1 1 d G U . . .
H23_4 H 0.457668 0.307254 0.299893 0.235 Uiso 1 1 calc R U . . .
C24_4 C 0.5310(11) 0.3245(7) 0.2409(7) 0.223(7) Uani 1 1 d G U . . .
H24_4 H 0.499901 0.315618 0.203248 0.267 Uiso 1 1 calc R U . . .
C25_4 C 0.6015(12) 0.3424(8) 0.2387(7) 0.237(7) Uani 1 1 d G U . . .
H25_4 H 0.618679 0.345784 0.199463 0.284 Uiso 1 1 calc R U . . .
C26_4 C 0.6470(8) 0.3553(8) 0.2939(11) 0.229(7) Uani 1 1 d G U . . .
H26_4 H 0.695224 0.367585 0.292323 0.275 Uiso 1 1 calc R U . . .
C27_4 C 0.6219(10) 0.3504(7) 0.3513(8) 0.194(6) Uani 1 1 d G U . . .
H27_4 H 0.652992 0.359221 0.388968 0.233 Uiso 1 1 calc R U . . .
C28_4 C 0.6119(8) 0.5319(5) 0.6079(6) 0.071(3) Uani 1 1 d . U . . .
C29_4 C 0.5593(8) 0.5645(5) 0.6248(6) 0.074(3) Uani 1 1 d . U . . .
C30_4 C 0.5562(8) 0.6237(5) 0.6142(7) 0.076(3) Uani 1 1 d . U . . .
C31_4 C 0.6089(8) 0.6493(5) 0.5878(6) 0.076(3) Uani 1 1 d . U . . .
H31_4 H 0.606427 0.689743 0.580463 0.091 Uiso 1 1 calc R U . . .
C32_4 C 0.4983(8) 0.6576(6) 0.6371(7) 0.087(4) Uani 1 1 d . U . . .
H32_4 H 0.495969 0.698322 0.631430 0.104 Uiso 1 1 calc R U . . .
C33_4 C 0.4496(9) 0.6306(7) 0.6655(8) 0.097(4) Uani 1 1 d . U . . .
C34_4 C 0.4495(9) 0.5700(6) 0.6746(8) 0.093(4) Uani 1 1 d . U . . .
C35_4 C 0.3912(11) 0.6638(9) 0.6971(10) 0.129(5) Uani 1 1 d . U . . .
C36_4 C 0.4088(10) 0.6745(9) 0.7593(6) 0.189(5) Uani 1 1 d G U . . .
C37_4 C 0.3504(7) 0.6902(9) 0.7889(9) 0.241(7) Uani 1 1 d G U . . .
H37_4 H 0.303165 0.691563 0.765767 0.289 Uiso 1 1 calc R U . . .
C38_4 C 0.3612(9) 0.7039(10) 0.8524(9) 0.266(7) Uani 1 1 d G U . . .
H38_4 H 0.321313 0.714694 0.872595 0.320 Uiso 1 1 calc R U . . .
C39_4 C 0.4304(11) 0.7020(10) 0.8862(6) 0.267(8) Uani 1 1 d G U . . .
H39_4 H 0.437750 0.711353 0.929606 0.320 Uiso 1 1 calc R U . . .
C40_4 C 0.4888(7) 0.6862(9) 0.8566(8) 0.244(7) Uani 1 1 d G U . . .
H40_4 H 0.536039 0.684882 0.879788 0.292 Uiso 1 1 calc R U . . .
C41_4 C 0.4780(8) 0.6725(8) 0.7932(9) 0.209(6) Uani 1 1 d G U . . .
H41_4 H 0.517893 0.661751 0.772959 0.251 Uiso 1 1 calc R U . . .
C42_4 C 0.6672(8) 0.6184(5) 0.5708(7) 0.078(3) Uani 1 1 d . U . . .
C43_4 C 0.6678(8) 0.5565(5) 0.5805(7) 0.074(3) Uani 1 1 d . U . . .
C44_4 C 0.7223(8) 0.5249(6) 0.5630(7) 0.084(4) Uani 1 1 d . U . . .
H44_4 H 0.722146 0.484014 0.567016 0.100 Uiso 1 1 calc R U . . .
C45_4 C 0.7779(8) 0.5520(6) 0.5392(7) 0.091(4) Uani 1 1 d . U . . .
H45_4 H 0.816357 0.529231 0.528044 0.109 Uiso 1 1 calc R U . . .
C46_4 C 0.7797(8) 0.6130(6) 0.5306(7) 0.087(3) Uani 1 1 d . U . . .
C47_4 C 0.7236(8) 0.6437(6) 0.5457(7) 0.085(4) Uani 1 1 d . U . . .
H47_4 H 0.722598 0.684229 0.538814 0.102 Uiso 1 1 calc R U . . .
C48_4 C 0.8464(10) 0.6404(7) 0.5093(8) 0.107(4) Uani 1 1 d . U . . .
C49_4 C 0.8443(9) 0.6998(7) 0.4958(8) 0.113(4) Uani 1 1 d . U . . .
H49_4 H 0.801842 0.721191 0.499749 0.136 Uiso 1 1 calc R U . . .
C50_4 C 0.9028(10) 0.7275(8) 0.4770(9) 0.124(4) Uani 1 1 d . U . . .
H50_4 H 0.901542 0.767616 0.467671 0.149 Uiso 1 1 calc R U . . .
C51_4 C 0.9628(10) 0.6946(9) 0.4725(10) 0.131(4) Uani 1 1 d . U . . .
C52_4 C 0.9627(10) 0.6368(8) 0.4831(10) 0.135(5) Uani 1 1 d . U . . .
H52_4 H 1.003231 0.614017 0.476716 0.162 Uiso 1 1 calc R U . . .
C53_4 C 0.9047(10) 0.6121(7) 0.5030(9) 0.124(4) Uani 1 1 d . U . . .
H53_4 H 0.906719 0.572034 0.512714 0.149 Uiso 1 1 calc R U . . .
C54_4 C 1.0839(10) 0.6963(9) 0.4487(11) 0.165(7) Uani 1 1 d . U . . .
H54A_4 H 1.073591 0.662797 0.421053 0.247 Uiso 1 1 calc R U . . .
H54B_4 H 1.105118 0.683229 0.490599 0.247 Uiso 1 1 calc R U . . .
H54C_4 H 1.118044 0.721903 0.431692 0.247 Uiso 1 1 calc R U . . .
O1_4 O 0.7353(6) 0.3095(5) 1.0467(6) 0.129(4) Uani 1 1 d . U . . .
O2_4 O 0.5760(5) 0.4544(3) 0.5139(5) 0.089(3) Uani 1 1 d . U . . .
O3_4 O 0.5538(8) 0.4477(4) 0.4112(6) 0.157(5) Uani 1 1 d . U . . .
O4_4 O 0.4800(7) 0.2853(5) 0.4189(6) 0.140(4) Uani 1 1 d . U . . .
O5_4 O 0.5054(5) 0.5401(3) 0.6540(4) 0.087(3) Uani 1 1 d . U . . .
O6_4 O 0.4062(6) 0.5425(4) 0.6970(6) 0.126(4) Uani 1 1 d . U . . .
O7_4 O 0.3366(7) 0.6758(6) 0.6669(7) 0.149(5) Uani 1 1 d . U . . .
O8_4 O 1.0182(7) 0.7269(6) 0.4527(6) 0.146(4) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1_1 O1_1 1.446(19) . ?
C1_1 H1A_1 0.9800 . ?
C1_1 H1B_1 0.9800 . ?
C1_1 H1C_1 0.9800 . ?
C2_1 O1_1 1.375(13) . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.3900 . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C4_1 H4_1 0.9500 . ?
C5_1 C6_1 1.3900 . ?
C5_1 C8_1 1.484(16) . ?
C6_1 C7_1 1.3900 . ?
C6_1 H6_1 0.9500 . ?
C7_1 H7_1 0.9500 . ?
C8_1 C13_1 1.366(18) . ?
C8_1 C9_1 1.438(17) . ?
C9_1 C10_1 1.324(17) . ?
C9_1 H9_1 0.9500 . ?
C10_1 C11_1 1.398(17) . ?
C10_1 H10_1 0.9500 . ?
C11_1 C17_1 1.411(17) . ?
C11_1 C12_1 1.433(16) . ?
C12_1 C14_1 1.387(18) . ?
C12_1 C13_1 1.419(18) . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.367(17) . ?
C14_1 H14_1 0.9500 . ?
C15_1 C18_1 1.372(18) . ?
C15_1 C16_1 1.426(16) . ?
C16_1 C17_1 1.366(17) . ?
C16_1 O2_1 1.382(15) . ?
C17_1 C28_1 1.503(16) . ?
C18_1 C19_1 1.334(19) . ?
C18_1 H18_1 0.9500 . ?
C19_1 C20_1 1.480(19) . ?
C19_1 C21_1 1.49(2) . ?
C20_1 O3_1 1.164(17) . ?
C20_1 O2_1 1.363(17) . ?
C21_1 O4_1 1.23(2) . ?
C21_1 C23_1 1.42(2) . ?
C22_1 C23_1 1.3900 . ?
C22_1 C27_1 1.3900 . ?
C22_1 H22_1 0.9500 . ?
C23_1 C24_1 1.3900 . ?
C24_1 C25_1 1.3900 . ?
C24_1 H24_1 0.9500 . ?
C25_1 C26_1 1.3900 . ?
C25_1 H25_1 0.9500 . ?
C26_1 C27_1 1.3900 . ?
C26_1 H26_1 0.9500 . ?
C27_1 H27_1 0.9500 . ?
C28_1 C29_1 1.338(15) . ?
C28_1 C43_1 1.385(15) . ?
C29_1 O5_1 1.383(13) . ?
C29_1 C30_1 1.429(15) . ?
C30_1 C41_1 1.348(15) . ?
C30_1 C31_1 1.436(17) . ?
C31_1 C32_1 1.343(16) . ?
C31_1 H31_1 0.9500 . ?
C32_1 C33_1 1.402(17) . ?
C32_1 C34_1 1.516(19) . ?
C33_1 O6_1 1.245(14) . ?
C33_1 O5_1 1.360(14) . ?
C34_1 O7_1 1.232(19) . ?
C34_1 C35_1 1.42(2) . ?
C35_1 C36_1 1.3900 . ?
C35_1 C40_1 1.3900 . ?
C36_1 C37_1 1.3900 . ?
C36_1 H36_1 0.9500 . ?
C37_1 C38_1 1.3900 . ?
C37_1 H37_1 0.9500 . ?
C38_1 C39_1 1.3900 . ?
C38_1 H38_1 0.9500 . ?
C39_1 C40_1 1.3900 . ?
C39_1 H39_1 0.9500 . ?
C40_1 H40_1 0.9500 . ?
C41_1 C42_1 1.408(16) . ?
C41_1 H41_1 0.9500 . ?
C42_1 C44_1 1.388(16) . ?
C42_1 C43_1 1.437(15) . ?
C43_1 C47_1 1.393(16) . ?
C44_1 C45_1 1.343(16) . ?
C44_1 H44_1 0.9500 . ?
C45_1 C46_1 1.438(16) . ?
C45_1 C48_1 1.491(17) . ?
C46_1 C47_1 1.359(15) . ?
C46_1 H46_1 0.9500 . ?
C47_1 H47_1 0.9500 . ?
C48_1 C53_1 1.356(17) . ?
C48_1 C49_1 1.364(18) . ?
C49_1 C50_1 1.388(19) . ?
C49_1 H49_1 0.9500 . ?
C50_1 C51_1 1.35(2) . ?
C50_1 H50_1 0.9500 . ?
C51_1 C52_1 1.32(2) . ?
C51_1 O8_1 1.410(18) . ?
C52_1 C53_1 1.427(18) . ?
C52_1 H52_1 0.9500 . ?
C53_1 H53_1 0.9500 . ?
C54_1 O8_1 1.397(19) . ?
C54_1 H54A_1 0.9800 . ?
C54_1 H54B_1 0.9800 . ?
C54_1 H54C_1 0.9800 . ?
C1_2 O1_2 1.27(2) . ?
C1_2 H1A_2 0.9800 . ?
C1_2 H1B_2 0.9800 . ?
C1_2 H1C_2 0.9800 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.3900 . ?
C2_2 O1_2 1.409(17) . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C4_2 H4_2 0.9500 . ?
C5_2 C6_2 1.3900 . ?
C5_2 C8_2 1.511(19) . ?
C6_2 C7_2 1.3900 . ?
C6_2 H6_2 0.9500 . ?
C7_2 H7_2 0.9500 . ?
C8_2 C13_2 1.23(2) . ?
C8_2 C9_2 1.47(2) . ?
C9_2 C10_2 1.378(19) . ?
C9_2 H9_2 0.9500 . ?
C10_2 C11_2 1.366(18) . ?
C10_2 H10_2 0.9500 . ?
C11_2 C17_2 1.396(18) . ?
C11_2 C12_2 1.444(17) . ?
C12_2 C14_2 1.389(19) . ?
C12_2 C13_2 1.410(19) . ?
C13_2 H13_2 0.9500 . ?
C14_2 C15_2 1.342(19) . ?
C14_2 H14_2 0.9500 . ?
C15_2 C18_2 1.37(2) . ?
C15_2 C16_2 1.424(17) . ?
C16_2 O2_2 1.352(15) . ?
C16_2 C17_2 1.380(18) . ?
C17_2 C28_2 1.522(16) . ?
C18_2 C19_2 1.34(2) . ?
C18_2 H18_2 0.9500 . ?
C19_2 C20_2 1.45(2) . ?
C19_2 C21_2 1.53(3) . ?
C20_2 O3_2 1.233(19) . ?
C20_2 O2_2 1.335(19) . ?
C21_2 O4_2 1.21(2) . ?
C21_2 C22_2 1.35(2) . ?
C22_2 C23_2 1.3900 . ?
C22_2 C27_2 1.3900 . ?
C23_2 C24_2 1.3900 . ?
C23_2 H23_2 0.9500 . ?
C24_2 C25_2 1.3900 . ?
C24_2 H24_2 0.9500 . ?
C25_2 C26_2 1.3900 . ?
C25_2 H25_2 0.9500 . ?
C26_2 C27_2 1.3900 . ?
C26_2 H26_2 0.9500 . ?
C27_2 H27_2 0.9500 . ?
C28_2 C29_2 1.367(16) . ?
C28_2 C43_2 1.402(16) . ?
C29_2 O5_2 1.383(14) . ?
C29_2 C30_2 1.417(16) . ?
C30_2 C41_2 1.355(16) . ?
C30_2 C31_2 1.459(17) . ?
C31_2 C32_2 1.308(17) . ?
C31_2 H31_2 0.9500 . ?
C32_2 C33_2 1.467(17) . ?
C32_2 C34_2 1.48(2) . ?
C33_2 O6_2 1.205(14) . ?
C33_2 O5_2 1.345(15) . ?
C34_2 O7_2 1.223(18) . ?
C34_2 C35_2 1.494(19) . ?
C35_2 C36_2 1.3900 . ?
C35_2 C40_2 1.3900 . ?
C36_2 C37_2 1.3900 . ?
C36_2 H36_2 0.9500 . ?
C37_2 C38_2 1.3900 . ?
C37_2 H37_2 0.9500 . ?
C38_2 C39_2 1.3900 . ?
C38_2 H38_2 0.9500 . ?
C39_2 C40_2 1.3900 . ?
C39_2 H39_2 0.9500 . ?
C40_2 H40_2 0.9500 . ?
C41_2 C42_2 1.343(16) . ?
C41_2 H41_2 0.9500 . ?
C42_2 C43_2 1.411(16) . ?
C42_2 C47_2 1.451(17) . ?
C43_2 C44_2 1.423(16) . ?
C44_2 C45_2 1.398(17) . ?
C44_2 H44_2 0.9500 . ?
C45_2 C46_2 1.410(17) . ?
C45_2 H45_2 0.9500 . ?
C46_2 C47_2 1.357(17) . ?
C46_2 C48_2 1.494(18) . ?
C47_2 H47_2 0.9500 . ?
C48_2 C53_2 1.365(18) . ?
C48_2 C49_2 1.410(18) . ?
C49_2 C50_2 1.382(18) . ?
C49_2 H49_2 0.9500 . ?
C50_2 C51_2 1.38(2) . ?
C50_2 H50_2 0.9500 . ?
C51_2 C52_2 1.35(2) . ?
C51_2 O8_2 1.415(18) . ?
C52_2 C53_2 1.338(19) . ?
C52_2 H52_2 0.9500 . ?
C53_2 H53_2 0.9500 . ?
C54_2 O8_2 1.338(17) . ?
C54_2 H54A_2 0.9800 . ?
C54_2 H54B_2 0.9800 . ?
C54_2 H54C_2 0.9800 . ?
C1_3 O1_3 1.41(2) . ?
C1_3 H1A_3 0.9800 . ?
C1_3 H1B_3 0.9800 . ?
C1_3 H1C_3 0.9800 . ?
C2_3 O1_3 1.367(13) . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.3900 . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C4_3 H4_3 0.9500 . ?
C5_3 C6_3 1.3900 . ?
C5_3 C8_3 1.449(15) . ?
C6_3 C7_3 1.3900 . ?
C6_3 H6_3 0.9500 . ?
C7_3 H7_3 0.9500 . ?
C8_3 C13_3 1.386(17) . ?
C8_3 C9_3 1.394(17) . ?
C9_3 C10_3 1.383(17) . ?
C9_3 H9_3 0.9500 . ?
C10_3 C11_3 1.434(17) . ?
C10_3 H10_3 0.9500 . ?
C11_3 C17_3 1.409(17) . ?
C11_3 C12_3 1.416(16) . ?
C12_3 C14_3 1.356(16) . ?
C12_3 C13_3 1.418(17) . ?
C13_3 H13_3 0.9500 . ?
C14_3 C15_3 1.376(17) . ?
C14_3 H14_3 0.9500 . ?
C15_3 C16_3 1.405(16) . ?
C15_3 C18_3 1.469(17) . ?
C16_3 C17_3 1.320(16) . ?
C16_3 O2_3 1.382(15) . ?
C17_3 C28_3 1.584(17) . ?
C18_3 C19_3 1.349(17) . ?
C18_3 H18_3 0.9500 . ?
C19_3 C20_3 1.430(19) . ?
C19_3 C21_3 1.49(2) . ?
C20_3 O3_3 1.162(15) . ?
C20_3 O2_3 1.384(16) . ?
C21_3 O4_3 1.214(18) . ?
C21_3 C22_3 1.474(19) . ?
C22_3 C23_3 1.3900 . ?
C22_3 C27_3 1.3900 . ?
C23_3 C24_3 1.3900 . ?
C23_3 H23_3 0.9500 . ?
C24_3 C25_3 1.3900 . ?
C24_3 H24_3 0.9500 . ?
C25_3 C26_3 1.3900 . ?
C25_3 H25_3 0.9500 . ?
C26_3 C27_3 1.3900 . ?
C26_3 H26_3 0.9500 . ?
C27_3 H27_3 0.9500 . ?
C28_3 C33_3 1.346(18) . ?
C28_3 C29_3 1.395(18) . ?
C29_3 C44_3 1.389(17) . ?
C29_3 C30_3 1.424(16) . ?
C30_3 C47_3 1.374(18) . ?
C30_3 C31_3 1.441(18) . ?
C31_3 C32_3 1.348(18) . ?
C31_3 H31_3 0.9500 . ?
C32_3 C33_3 1.412(17) . ?
C32_3 C34_3 1.445(19) . ?
C33_3 O5_3 1.380(16) . ?
C34_3 C35_3 1.36(2) . ?
C34_3 H34_3 0.9500 . ?
C35_3 C36_3 1.48(2) . ?
C35_3 C37_3 1.48(3) . ?
C36_3 O6_3 1.227(18) . ?
C36_3 O5_3 1.350(18) . ?
C37_3 O7_3 1.19(2) . ?
C37_3 C39_3 1.40(3) . ?
C38_3 C39_3 1.3900 . ?
C38_3 C43_3 1.3900 . ?
C38_3 H38_3 0.9500 . ?
C39_3 C40_3 1.3900 . ?
C40_3 C41_3 1.3900 . ?
C40_3 H40_3 0.9500 . ?
C41_3 C42_3 1.3900 . ?
C41_3 H41_3 0.9500 . ?
C42_3 C43_3 1.3900 . ?
C42_3 H42_3 0.9500 . ?
C43_3 H43_3 0.9500 . ?
C44_3 C45_3 1.356(18) . ?
C44_3 H44_3 0.9500 . ?
C45_3 C46_3 1.420(17) . ?
C45_3 H45_3 0.9500 . ?
C46_3 C47_3 1.322(18) . ?
C46_3 C48_3 1.48(2) . ?
C47_3 H47_3 0.9500 . ?
C48_3 C53_3 1.33(2) . ?
C48_3 C49_3 1.40(2) . ?
C49_3 C50_3 1.33(2) . ?
C49_3 H49_3 0.9500 . ?
C50_3 C51_3 1.35(2) . ?
C50_3 H50_3 0.9500 . ?
C51_3 O8_3 1.36(2) . ?
C51_3 C52_3 1.38(2) . ?
C52_3 C53_3 1.41(2) . ?
C52_3 H52_3 0.9500 . ?
C53_3 H53_3 0.9500 . ?
C54_3 O8_3 1.38(2) . ?
C54_3 H54A_3 0.9800 . ?
C54_3 H54B_3 0.9800 . ?
C54_3 H54C_3 0.9800 . ?
C1_4 O1_4 1.43(2) . ?
C1_4 H1A_4 0.9800 . ?
C1_4 H1B_4 0.9800 . ?
C1_4 H1C_4 0.9800 . ?
C2_4 O1_4 1.354(13) . ?
C2_4 C3_4 1.3900 . ?
C2_4 C7_4 1.3900 . ?
C3_4 C4_4 1.3900 . ?
C3_4 H3_4 0.9500 . ?
C4_4 C5_4 1.3900 . ?
C4_4 H4_4 0.9500 . ?
C5_4 C6_4 1.3900 . ?
C5_4 C8_4 1.481(16) . ?
C6_4 C7_4 1.3900 . ?
C6_4 H6_4 0.9500 . ?
C7_4 H7_4 0.9500 . ?
C8_4 C9_4 1.348(18) . ?
C8_4 C13_4 1.413(18) . ?
C9_4 C10_4 1.408(18) . ?
C9_4 H9_4 0.9500 . ?
C10_4 C17_4 1.379(18) . ?
C10_4 C11_4 1.436(17) . ?
C11_4 C14_4 1.414(18) . ?
C11_4 C12_4 1.414(18) . ?
C12_4 C13_4 1.337(18) . ?
C12_4 H12_4 0.9500 . ?
C13_4 H13_4 0.9500 . ?
C14_4 C15_4 1.331(18) . ?
C14_4 C28_4 1.547(16) . ?
C15_4 O2_4 1.337(16) . ?
C15_4 C16_4 1.463(18) . ?
C16_4 C17_4 1.353(18) . ?
C16_4 C18_4 1.436(19) . ?
C17_4 H17_4 0.9500 . ?
C18_4 C19_4 1.289(19) . ?
C18_4 H18_4 0.9500 . ?
C19_4 C20_4 1.46(2) . ?
C19_4 C21_4 1.47(2) . ?
C20_4 O3_4 1.231(17) . ?
C20_4 O2_4 1.345(17) . ?
C21_4 O4_4 1.255(19) . ?
C21_4 C22_4 1.44(2) . ?
C22_4 C23_4 1.3900 . ?
C22_4 C27_4 1.3900 . ?
C23_4 C24_4 1.3900 . ?
C23_4 H23_4 0.9500 . ?
C24_4 C25_4 1.3900 . ?
C24_4 H24_4 0.9500 . ?
C25_4 C26_4 1.3900 . ?
C25_4 H25_4 0.9500 . ?
C26_4 C27_4 1.3900 . ?
C26_4 H26_4 0.9500 . ?
C27_4 H27_4 0.9500 . ?
C28_4 C29_4 1.330(16) . ?
C28_4 C43_4 1.393(17) . ?
C29_4 O5_4 1.384(14) . ?
C29_4 C30_4 1.391(16) . ?
C30_4 C31_4 1.344(17) . ?
C30_4 C32_4 1.478(18) . ?
C31_4 C42_4 1.396(17) . ?
C31_4 H31_4 0.9500 . ?
C32_4 C33_4 1.325(18) . ?
C32_4 H32_4 0.9500 . ?
C33_4 C34_4 1.417(19) . ?
C33_4 C35_4 1.57(2) . ?
C34_4 O6_4 1.187(15) . ?
C34_4 O5_4 1.379(16) . ?
C35_4 O7_4 1.162(19) . ?
C35_4 C36_4 1.36(2) . ?
C36_4 C37_4 1.3900 . ?
C36_4 C41_4 1.3900 . ?
C37_4 C38_4 1.3900 . ?
C37_4 H37_4 0.9500 . ?
C38_4 C39_4 1.3900 . ?
C38_4 H38_4 0.9500 . ?
C39_4 C40_4 1.3900 . ?
C39_4 H39_4 0.9500 . ?
C40_4 C41_4 1.3900 . ?
C40_4 H40_4 0.9500 . ?
C41_4 H41_4 0.9500 . ?
C42_4 C47_4 1.383(17) . ?
C42_4 C43_4 1.449(16) . ?
C43_4 C44_4 1.352(16) . ?
C44_4 C45_4 1.375(17) . ?
C44_4 H44_4 0.9500 . ?
C45_4 C46_4 1.428(18) . ?
C45_4 H45_4 0.9500 . ?
C46_4 C47_4 1.345(18) . ?
C46_4 C48_4 1.53(2) . ?
C47_4 H47_4 0.9500 . ?
C48_4 C53_4 1.30(2) . ?
C48_4 C49_4 1.41(2) . ?
C49_4 C50_4 1.378(19) . ?
C49_4 H49_4 0.9500 . ?
C50_4 C51_4 1.37(2) . ?
C50_4 H50_4 0.9500 . ?
C51_4 C52_4 1.36(2) . ?
C51_4 O8_4 1.393(18) . ?
C52_4 C53_4 1.35(2) . ?
C52_4 H52_4 0.9500 . ?
C53_4 H53_4 0.9500 . ?
C54_4 O8_4 1.432(19) . ?
C54_4 H54A_4 0.9800 . ?
C54_4 H54B_4 0.9800 . ?
C54_4 H54C_4 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
O1_1 C1_1 H1A_1 109.5 . . ?
O1_1 C1_1 H1B_1 109.5 . . ?
H1A_1 C1_1 H1B_1 109.5 . . ?
O1_1 C1_1 H1C_1 109.5 . . ?
H1A_1 C1_1 H1C_1 109.5 . . ?
H1B_1 C1_1 H1C_1 109.5 . . ?
O1_1 C2_1 C3_1 113.8(10) . . ?
O1_1 C2_1 C7_1 126.2(10) . . ?
C3_1 C2_1 C7_1 120.0 . . ?
C4_1 C3_1 C2_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C3_1 C4_1 C5_1 120.0 . . ?
C3_1 C4_1 H4_1 120.0 . . ?
C5_1 C4_1 H4_1 120.0 . . ?
C6_1 C5_1 C4_1 120.0 . . ?
C6_1 C5_1 C8_1 119.6(9) . . ?
C4_1 C5_1 C8_1 120.4(9) . . ?
C5_1 C6_1 C7_1 120.0 . . ?
C5_1 C6_1 H6_1 120.0 . . ?
C7_1 C6_1 H6_1 120.0 . . ?
C6_1 C7_1 C2_1 120.0 . . ?
C6_1 C7_1 H7_1 120.0 . . ?
C2_1 C7_1 H7_1 120.0 . . ?
C13_1 C8_1 C9_1 114.5(14) . . ?
C13_1 C8_1 C5_1 124.2(12) . . ?
C9_1 C8_1 C5_1 121.3(14) . . ?
C10_1 C9_1 C8_1 122.9(15) . . ?
C10_1 C9_1 H9_1 118.5 . . ?
C8_1 C9_1 H9_1 118.5 . . ?
C9_1 C10_1 C11_1 122.8(14) . . ?
C9_1 C10_1 H10_1 118.6 . . ?
C11_1 C10_1 H10_1 118.6 . . ?
C10_1 C11_1 C17_1 123.3(12) . . ?
C10_1 C11_1 C12_1 117.4(14) . . ?
C17_1 C11_1 C12_1 119.3(14) . . ?
C14_1 C12_1 C13_1 122.3(13) . . ?
C14_1 C12_1 C11_1 120.4(14) . . ?
C13_1 C12_1 C11_1 117.3(14) . . ?
C8_1 C13_1 C12_1 125.1(13) . . ?
C8_1 C13_1 H13_1 117.5 . . ?
C12_1 C13_1 H13_1 117.5 . . ?
C15_1 C14_1 C12_1 121.2(13) . . ?
C15_1 C14_1 H14_1 119.4 . . ?
C12_1 C14_1 H14_1 119.4 . . ?
C14_1 C15_1 C18_1 125.6(13) . . ?
C14_1 C15_1 C16_1 117.3(14) . . ?
C18_1 C15_1 C16_1 117.0(15) . . ?
C17_1 C16_1 O2_1 117.6(11) . . ?
C17_1 C16_1 C15_1 124.4(14) . . ?
O2_1 C16_1 C15_1 118.1(13) . . ?
C16_1 C17_1 C11_1 117.4(12) . . ?
C16_1 C17_1 C28_1 120.3(13) . . ?
C11_1 C17_1 C28_1 122.3(12) . . ?
C19_1 C18_1 C15_1 124.8(14) . . ?
C19_1 C18_1 H18_1 117.6 . . ?
C15_1 C18_1 H18_1 117.6 . . ?
C18_1 C19_1 C20_1 119.4(16) . . ?
C18_1 C19_1 C21_1 122.9(15) . . ?
C20_1 C19_1 C21_1 117.5(17) . . ?
O3_1 C20_1 O2_1 118.5(14) . . ?
O3_1 C20_1 C19_1 127.1(17) . . ?
O2_1 C20_1 C19_1 114.4(16) . . ?
O4_1 C21_1 C23_1 123(2) . . ?
O4_1 C21_1 C19_1 120(2) . . ?
C23_1 C21_1 C19_1 117(2) . . ?
C23_1 C22_1 C27_1 120.0 . . ?
C23_1 C22_1 H22_1 120.0 . . ?
C27_1 C22_1 H22_1 120.0 . . ?
C24_1 C23_1 C22_1 120.0 . . ?
C24_1 C23_1 C21_1 115(2) . . ?
C22_1 C23_1 C21_1 125(2) . . ?
C23_1 C24_1 C25_1 120.0 . . ?
C23_1 C24_1 H24_1 120.0 . . ?
C25_1 C24_1 H24_1 120.0 . . ?
C26_1 C25_1 C24_1 120.0 . . ?
C26_1 C25_1 H25_1 120.0 . . ?
C24_1 C25_1 H25_1 120.0 . . ?
C27_1 C26_1 C25_1 120.0 . . ?
C27_1 C26_1 H26_1 120.0 . . ?
C25_1 C26_1 H26_1 120.0 . . ?
C26_1 C27_1 C22_1 120.0 . . ?
C26_1 C27_1 H27_1 120.0 . . ?
C22_1 C27_1 H27_1 120.0 . . ?
C29_1 C28_1 C43_1 118.5(11) . . ?
C29_1 C28_1 C17_1 120.8(11) . . ?
C43_1 C28_1 C17_1 120.7(11) . . ?
C28_1 C29_1 O5_1 118.0(10) . . ?
C28_1 C29_1 C30_1 123.6(12) . . ?
O5_1 C29_1 C30_1 118.3(11) . . ?
C41_1 C30_1 C29_1 117.1(12) . . ?
C41_1 C30_1 C31_1 124.8(11) . . ?
C29_1 C30_1 C31_1 117.9(12) . . ?
C32_1 C31_1 C30_1 121.8(12) . . ?
C32_1 C31_1 H31_1 119.1 . . ?
C30_1 C31_1 H31_1 119.1 . . ?
C31_1 C32_1 C33_1 119.1(13) . . ?
C31_1 C32_1 C34_1 122.8(12) . . ?
C33_1 C32_1 C34_1 118.1(13) . . ?
O6_1 C33_1 O5_1 115.5(11) . . ?
O6_1 C33_1 C32_1 123.5(14) . . ?
O5_1 C33_1 C32_1 120.9(13) . . ?
O7_1 C34_1 C35_1 125.0(17) . . ?
O7_1 C34_1 C32_1 113.5(17) . . ?
C35_1 C34_1 C32_1 121.2(16) . . ?
C36_1 C35_1 C40_1 120.0 . . ?
C36_1 C35_1 C34_1 117.9(13) . . ?
C40_1 C35_1 C34_1 121.9(13) . . ?
C35_1 C36_1 C37_1 120.0 . . ?
C35_1 C36_1 H36_1 120.0 . . ?
C37_1 C36_1 H36_1 120.0 . . ?
C38_1 C37_1 C36_1 120.0 . . ?
C38_1 C37_1 H37_1 120.0 . . ?
C36_1 C37_1 H37_1 120.0 . . ?
C39_1 C38_1 C37_1 120.0 . . ?
C39_1 C38_1 H38_1 120.0 . . ?
C37_1 C38_1 H38_1 120.0 . . ?
C38_1 C39_1 C40_1 120.0 . . ?
C38_1 C39_1 H39_1 120.0 . . ?
C40_1 C39_1 H39_1 120.0 . . ?
C39_1 C40_1 C35_1 120.0 . . ?
C39_1 C40_1 H40_1 120.0 . . ?
C35_1 C40_1 H40_1 120.0 . . ?
C30_1 C41_1 C42_1 123.1(11) . . ?
C30_1 C41_1 H41_1 118.5 . . ?
C42_1 C41_1 H41_1 118.5 . . ?
C44_1 C42_1 C41_1 122.8(11) . . ?
C44_1 C42_1 C43_1 120.7(12) . . ?
C41_1 C42_1 C43_1 116.4(12) . . ?
C28_1 C43_1 C47_1 122.1(11) . . ?
C28_1 C43_1 C42_1 121.3(12) . . ?
C47_1 C43_1 C42_1 116.5(12) . . ?
C45_1 C44_1 C42_1 123.0(12) . . ?
C45_1 C44_1 H44_1 118.5 . . ?
C42_1 C44_1 H44_1 118.5 . . ?
C44_1 C45_1 C46_1 116.0(12) . . ?
C44_1 C45_1 C48_1 122.7(11) . . ?
C46_1 C45_1 C48_1 121.3(13) . . ?
C47_1 C46_1 C45_1 123.0(13) . . ?
C47_1 C46_1 H46_1 118.5 . . ?
C45_1 C46_1 H46_1 118.5 . . ?
C46_1 C47_1 C43_1 120.8(12) . . ?
C46_1 C47_1 H47_1 119.6 . . ?
C43_1 C47_1 H47_1 119.6 . . ?
C53_1 C48_1 C49_1 117.0(14) . . ?
C53_1 C48_1 C45_1 121.5(12) . . ?
C49_1 C48_1 C45_1 121.5(14) . . ?
C48_1 C49_1 C50_1 122.1(15) . . ?
C48_1 C49_1 H49_1 119.0 . . ?
C50_1 C49_1 H49_1 119.0 . . ?
C51_1 C50_1 C49_1 119.1(16) . . ?
C51_1 C50_1 H50_1 120.4 . . ?
C49_1 C50_1 H50_1 120.4 . . ?
C52_1 C51_1 C50_1 121.6(17) . . ?
C52_1 C51_1 O8_1 124.1(17) . . ?
C50_1 C51_1 O8_1 114.1(16) . . ?
C51_1 C52_1 C53_1 119.0(16) . . ?
C51_1 C52_1 H52_1 120.5 . . ?
C53_1 C52_1 H52_1 120.5 . . ?
C48_1 C53_1 C52_1 121.1(14) . . ?
C48_1 C53_1 H53_1 119.4 . . ?
C52_1 C53_1 H53_1 119.4 . . ?
O8_1 C54_1 H54A_1 109.5 . . ?
O8_1 C54_1 H54B_1 109.5 . . ?
H54A_1 C54_1 H54B_1 109.5 . . ?
O8_1 C54_1 H54C_1 109.5 . . ?
H54A_1 C54_1 H54C_1 109.5 . . ?
H54B_1 C54_1 H54C_1 109.5 . . ?
C2_1 O1_1 C1_1 116.4(14) . . ?
C20_1 O2_1 C16_1 125.6(11) . . ?
C33_1 O5_1 C29_1 121.9(10) . . ?
C54_1 O8_1 C51_1 116.0(15) . . ?
O1_2 C1_2 H1A_2 109.5 . . ?
O1_2 C1_2 H1B_2 109.5 . . ?
H1A_2 C1_2 H1B_2 109.5 . . ?
O1_2 C1_2 H1C_2 109.5 . . ?
H1A_2 C1_2 H1C_2 109.5 . . ?
H1B_2 C1_2 H1C_2 109.5 . . ?
C3_2 C2_2 C7_2 120.0 . . ?
C3_2 C2_2 O1_2 131.4(14) . . ?
C7_2 C2_2 O1_2 108.6(14) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C5_2 C4_2 C3_2 120.0 . . ?
C5_2 C4_2 H4_2 120.0 . . ?
C3_2 C4_2 H4_2 120.0 . . ?
C4_2 C5_2 C6_2 120.0 . . ?
C4_2 C5_2 C8_2 123.8(12) . . ?
C6_2 C5_2 C8_2 116.1(12) . . ?
C7_2 C6_2 C5_2 120.0 . . ?
C7_2 C6_2 H6_2 120.0 . . ?
C5_2 C6_2 H6_2 120.0 . . ?
C6_2 C7_2 C2_2 120.0 . . ?
C6_2 C7_2 H7_2 120.0 . . ?
C2_2 C7_2 H7_2 120.0 . . ?
C13_2 C8_2 C9_2 116.8(17) . . ?
C13_2 C8_2 C5_2 125.7(16) . . ?
C9_2 C8_2 C5_2 117.4(16) . . ?
C10_2 C9_2 C8_2 119.8(16) . . ?
C10_2 C9_2 H9_2 120.1 . . ?
C8_2 C9_2 H9_2 120.1 . . ?
C11_2 C10_2 C9_2 122.6(15) . . ?
C11_2 C10_2 H10_2 118.7 . . ?
C9_2 C10_2 H10_2 118.7 . . ?
C10_2 C11_2 C17_2 123.9(13) . . ?
C10_2 C11_2 C12_2 115.5(15) . . ?
C17_2 C11_2 C12_2 120.6(15) . . ?
C14_2 C12_2 C13_2 125.5(13) . . ?
C14_2 C12_2 C11_2 115.8(15) . . ?
C13_2 C12_2 C11_2 118.6(15) . . ?
C8_2 C13_2 C12_2 126.6(16) . . ?
C8_2 C13_2 H13_2 116.7 . . ?
C12_2 C13_2 H13_2 116.7 . . ?
C15_2 C14_2 C12_2 125.8(14) . . ?
C15_2 C14_2 H14_2 117.1 . . ?
C12_2 C14_2 H14_2 117.1 . . ?
C14_2 C15_2 C18_2 123.6(15) . . ?
C14_2 C15_2 C16_2 116.9(15) . . ?
C18_2 C15_2 C16_2 119.0(16) . . ?
O2_2 C16_2 C17_2 117.8(12) . . ?
O2_2 C16_2 C15_2 120.5(14) . . ?
C17_2 C16_2 C15_2 121.7(15) . . ?
C16_2 C17_2 C11_2 119.2(13) . . ?
C16_2 C17_2 C28_2 119.0(13) . . ?
C11_2 C17_2 C28_2 121.6(13) . . ?
C19_2 C18_2 C15_2 119.0(16) . . ?
C19_2 C18_2 H18_2 120.5 . . ?
C15_2 C18_2 H18_2 120.5 . . ?
C18_2 C19_2 C20_2 122.3(18) . . ?
C18_2 C19_2 C21_2 117.8(18) . . ?
C20_2 C19_2 C21_2 120(2) . . ?
O3_2 C20_2 O2_2 119.9(16) . . ?
O3_2 C20_2 C19_2 122.9(19) . . ?
O2_2 C20_2 C19_2 117.2(18) . . ?
O4_2 C21_2 C22_2 123(2) . . ?
O4_2 C21_2 C19_2 116(2) . . ?
C22_2 C21_2 C19_2 120(2) . . ?
C21_2 C22_2 C23_2 123(2) . . ?
C21_2 C22_2 C27_2 117(2) . . ?
C23_2 C22_2 C27_2 120.0 . . ?
C22_2 C23_2 C24_2 120.0 . . ?
C22_2 C23_2 H23_2 120.0 . . ?
C24_2 C23_2 H23_2 120.0 . . ?
C25_2 C24_2 C23_2 120.0 . . ?
C25_2 C24_2 H24_2 120.0 . . ?
C23_2 C24_2 H24_2 120.0 . . ?
C24_2 C25_2 C26_2 120.0 . . ?
C24_2 C25_2 H25_2 120.0 . . ?
C26_2 C25_2 H25_2 120.0 . . ?
C25_2 C26_2 C27_2 120.0 . . ?
C25_2 C26_2 H26_2 120.0 . . ?
C27_2 C26_2 H26_2 120.0 . . ?
C26_2 C27_2 C22_2 120.0 . . ?
C26_2 C27_2 H27_2 120.0 . . ?
C22_2 C27_2 H27_2 120.0 . . ?
C29_2 C28_2 C43_2 117.9(11) . . ?
C29_2 C28_2 C17_2 120.7(12) . . ?
C43_2 C28_2 C17_2 121.4(11) . . ?
C28_2 C29_2 O5_2 118.2(11) . . ?
C28_2 C29_2 C30_2 121.7(13) . . ?
O5_2 C29_2 C30_2 119.9(12) . . ?
C41_2 C30_2 C29_2 119.7(13) . . ?
C41_2 C30_2 C31_2 124.5(11) . . ?
C29_2 C30_2 C31_2 115.8(13) . . ?
C32_2 C31_2 C30_2 122.9(12) . . ?
C32_2 C31_2 H31_2 118.6 . . ?
C30_2 C31_2 H31_2 118.6 . . ?
C31_2 C32_2 C33_2 120.2(14) . . ?
C31_2 C32_2 C34_2 121.2(12) . . ?
C33_2 C32_2 C34_2 118.5(14) . . ?
O6_2 C33_2 O5_2 117.1(12) . . ?
O6_2 C33_2 C32_2 125.5(14) . . ?
O5_2 C33_2 C32_2 117.4(13) . . ?
O7_2 C34_2 C32_2 118.4(16) . . ?
O7_2 C34_2 C35_2 119.5(17) . . ?
C32_2 C34_2 C35_2 122.0(16) . . ?
C36_2 C35_2 C40_2 120.0 . . ?
C36_2 C35_2 C34_2 118.8(15) . . ?
C40_2 C35_2 C34_2 121.0(15) . . ?
C35_2 C36_2 C37_2 120.0 . . ?
C35_2 C36_2 H36_2 120.0 . . ?
C37_2 C36_2 H36_2 120.0 . . ?
C36_2 C37_2 C38_2 120.0 . . ?
C36_2 C37_2 H37_2 120.0 . . ?
C38_2 C37_2 H37_2 120.0 . . ?
C39_2 C38_2 C37_2 120.0 . . ?
C39_2 C38_2 H38_2 120.0 . . ?
C37_2 C38_2 H38_2 120.0 . . ?
C38_2 C39_2 C40_2 120.0 . . ?
C38_2 C39_2 H39_2 120.0 . . ?
C40_2 C39_2 H39_2 120.0 . . ?
C39_2 C40_2 C35_2 120.0 . . ?
C39_2 C40_2 H40_2 120.0 . . ?
C35_2 C40_2 H40_2 120.0 . . ?
C42_2 C41_2 C30_2 119.4(12) . . ?
C42_2 C41_2 H41_2 120.3 . . ?
C30_2 C41_2 H41_2 120.3 . . ?
C41_2 C42_2 C43_2 122.6(13) . . ?
C41_2 C42_2 C47_2 120.2(11) . . ?
C43_2 C42_2 C47_2 117.2(12) . . ?
C28_2 C43_2 C42_2 118.6(12) . . ?
C28_2 C43_2 C44_2 120.9(11) . . ?
C42_2 C43_2 C44_2 120.5(13) . . ?
C45_2 C44_2 C43_2 119.6(12) . . ?
C45_2 C44_2 H44_2 120.2 . . ?
C43_2 C44_2 H44_2 120.2 . . ?
C44_2 C45_2 C46_2 120.7(14) . . ?
C44_2 C45_2 H45_2 119.7 . . ?
C46_2 C45_2 H45_2 119.7 . . ?
C47_2 C46_2 C45_2 119.7(13) . . ?
C47_2 C46_2 C48_2 122.9(12) . . ?
C45_2 C46_2 C48_2 117.3(13) . . ?
C46_2 C47_2 C42_2 122.3(12) . . ?
C46_2 C47_2 H47_2 118.9 . . ?
C42_2 C47_2 H47_2 118.9 . . ?
C53_2 C48_2 C49_2 116.8(14) . . ?
C53_2 C48_2 C46_2 122.6(13) . . ?
C49_2 C48_2 C46_2 120.5(14) . . ?
C50_2 C49_2 C48_2 122.7(15) . . ?
C50_2 C49_2 H49_2 118.6 . . ?
C48_2 C49_2 H49_2 118.6 . . ?
C49_2 C50_2 C51_2 116.2(15) . . ?
C49_2 C50_2 H50_2 121.9 . . ?
C51_2 C50_2 H50_2 121.9 . . ?
C52_2 C51_2 C50_2 121.3(16) . . ?
C52_2 C51_2 O8_2 117.1(18) . . ?
C50_2 C51_2 O8_2 121.6(15) . . ?
C53_2 C52_2 C51_2 121.6(17) . . ?
C53_2 C52_2 H52_2 119.2 . . ?
C51_2 C52_2 H52_2 119.2 . . ?
C52_2 C53_2 C48_2 121.3(15) . . ?
C52_2 C53_2 H53_2 119.3 . . ?
C48_2 C53_2 H53_2 119.3 . . ?
O8_2 C54_2 H54A_2 109.5 . . ?
O8_2 C54_2 H54B_2 109.5 . . ?
H54A_2 C54_2 H54B_2 109.5 . . ?
O8_2 C54_2 H54C_2 109.5 . . ?
H54A_2 C54_2 H54C_2 109.5 . . ?
H54B_2 C54_2 H54C_2 109.5 . . ?
C1_2 O1_2 C2_2 111(2) . . ?
C20_2 O2_2 C16_2 121.6(13) . . ?
C33_2 O5_2 C29_2 123.7(10) . . ?
C54_2 O8_2 C51_2 119.7(15) . . ?
O1_3 C1_3 H1A_3 109.5 . . ?
O1_3 C1_3 H1B_3 109.5 . . ?
H1A_3 C1_3 H1B_3 109.5 . . ?
O1_3 C1_3 H1C_3 109.5 . . ?
H1A_3 C1_3 H1C_3 109.5 . . ?
H1B_3 C1_3 H1C_3 109.5 . . ?
O1_3 C2_3 C3_3 114.9(10) . . ?
O1_3 C2_3 C7_3 125.1(10) . . ?
C3_3 C2_3 C7_3 120.0 . . ?
C4_3 C3_3 C2_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C3_3 C4_3 C5_3 120.0 . . ?
C3_3 C4_3 H4_3 120.0 . . ?
C5_3 C4_3 H4_3 120.0 . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 C8_3 121.6(9) . . ?
C4_3 C5_3 C8_3 118.3(9) . . ?
C7_3 C6_3 C5_3 120.0 . . ?
C7_3 C6_3 H6_3 120.0 . . ?
C5_3 C6_3 H6_3 120.0 . . ?
C6_3 C7_3 C2_3 120.0 . . ?
C6_3 C7_3 H7_3 120.0 . . ?
C2_3 C7_3 H7_3 120.0 . . ?
C13_3 C8_3 C9_3 117.5(14) . . ?
C13_3 C8_3 C5_3 122.6(12) . . ?
C9_3 C8_3 C5_3 120.0(14) . . ?
C10_3 C9_3 C8_3 121.4(14) . . ?
C10_3 C9_3 H9_3 119.3 . . ?
C8_3 C9_3 H9_3 119.3 . . ?
C9_3 C10_3 C11_3 121.5(13) . . ?
C9_3 C10_3 H10_3 119.2 . . ?
C11_3 C10_3 H10_3 119.2 . . ?
C17_3 C11_3 C12_3 118.9(13) . . ?
C17_3 C11_3 C10_3 123.5(11) . . ?
C12_3 C11_3 C10_3 117.6(13) . . ?
C14_3 C12_3 C11_3 118.8(13) . . ?
C14_3 C12_3 C13_3 122.8(12) . . ?
C11_3 C12_3 C13_3 118.3(13) . . ?
C8_3 C13_3 C12_3 123.6(12) . . ?
C8_3 C13_3 H13_3 118.2 . . ?
C12_3 C13_3 H13_3 118.2 . . ?
C12_3 C14_3 C15_3 121.9(12) . . ?
C12_3 C14_3 H14_3 119.1 . . ?
C15_3 C14_3 H14_3 119.1 . . ?
C14_3 C15_3 C16_3 118.3(13) . . ?
C14_3 C15_3 C18_3 123.7(12) . . ?
C16_3 C15_3 C18_3 117.6(13) . . ?
C17_3 C16_3 O2_3 119.4(11) . . ?
C17_3 C16_3 C15_3 121.6(14) . . ?
O2_3 C16_3 C15_3 119.0(12) . . ?
C16_3 C17_3 C11_3 120.3(12) . . ?
C16_3 C17_3 C28_3 120.9(12) . . ?
C11_3 C17_3 C28_3 118.7(12) . . ?
C19_3 C18_3 C15_3 120.3(12) . . ?
C19_3 C18_3 H18_3 119.9 . . ?
C15_3 C18_3 H18_3 119.9 . . ?
C18_3 C19_3 C20_3 121.5(14) . . ?
C18_3 C19_3 C21_3 118.8(13) . . ?
C20_3 C19_3 C21_3 119.5(15) . . ?
O3_3 C20_3 O2_3 116.7(13) . . ?
O3_3 C20_3 C19_3 126.4(16) . . ?
O2_3 C20_3 C19_3 116.9(14) . . ?
O4_3 C21_3 C22_3 120.3(16) . . ?
O4_3 C21_3 C19_3 120.6(16) . . ?
C22_3 C21_3 C19_3 117.8(16) . . ?
C23_3 C22_3 C27_3 120.0 . . ?
C23_3 C22_3 C21_3 123.6(15) . . ?
C27_3 C22_3 C21_3 116.4(15) . . ?
C24_3 C23_3 C22_3 120.0 . . ?
C24_3 C23_3 H23_3 120.0 . . ?
C22_3 C23_3 H23_3 120.0 . . ?
C23_3 C24_3 C25_3 120.0 . . ?
C23_3 C24_3 H24_3 120.0 . . ?
C25_3 C24_3 H24_3 120.0 . . ?
C26_3 C25_3 C24_3 120.0 . . ?
C26_3 C25_3 H25_3 120.0 . . ?
C24_3 C25_3 H25_3 120.0 . . ?
C25_3 C26_3 C27_3 120.0 . . ?
C25_3 C26_3 H26_3 120.0 . . ?
C27_3 C26_3 H26_3 120.0 . . ?
C26_3 C27_3 C22_3 120.0 . . ?
C26_3 C27_3 H27_3 120.0 . . ?
C22_3 C27_3 H27_3 120.0 . . ?
C33_3 C28_3 C29_3 119.5(13) . . ?
C33_3 C28_3 C17_3 118.0(13) . . ?
C29_3 C28_3 C17_3 122.6(13) . . ?
C44_3 C29_3 C28_3 123.0(12) . . ?
C44_3 C29_3 C30_3 116.1(14) . . ?
C28_3 C29_3 C30_3 120.7(14) . . ?
C47_3 C30_3 C29_3 120.3(14) . . ?
C47_3 C30_3 C31_3 123.5(12) . . ?
C29_3 C30_3 C31_3 116.2(14) . . ?
C32_3 C31_3 C30_3 122.5(13) . . ?
C32_3 C31_3 H31_3 118.7 . . ?
C30_3 C31_3 H31_3 118.7 . . ?
C31_3 C32_3 C33_3 117.9(15) . . ?
C31_3 C32_3 C34_3 121.2(13) . . ?
C33_3 C32_3 C34_3 120.8(15) . . ?
C28_3 C33_3 O5_3 118.5(12) . . ?
C28_3 C33_3 C32_3 123.0(15) . . ?
O5_3 C33_3 C32_3 118.4(14) . . ?
C35_3 C34_3 C32_3 118.7(15) . . ?
C35_3 C34_3 H34_3 120.7 . . ?
C32_3 C34_3 H34_3 120.7 . . ?
C34_3 C35_3 C36_3 119.3(17) . . ?
C34_3 C35_3 C37_3 121.2(17) . . ?
C36_3 C35_3 C37_3 118.9(19) . . ?
O6_3 C36_3 O5_3 117.8(15) . . ?
O6_3 C36_3 C35_3 122.9(19) . . ?
O5_3 C36_3 C35_3 119.1(17) . . ?
O7_3 C37_3 C39_3 121(2) . . ?
O7_3 C37_3 C35_3 118(2) . . ?
C39_3 C37_3 C35_3 120(2) . . ?
C39_3 C38_3 C43_3 120.0 . . ?
C39_3 C38_3 H38_3 120.0 . . ?
C43_3 C38_3 H38_3 120.0 . . ?
C40_3 C39_3 C38_3 120.0 . . ?
C40_3 C39_3 C37_3 122(3) . . ?
C38_3 C39_3 C37_3 118(3) . . ?
C39_3 C40_3 C41_3 120.0 . . ?
C39_3 C40_3 H40_3 120.0 . . ?
C41_3 C40_3 H40_3 120.0 . . ?
C42_3 C41_3 C40_3 120.0 . . ?
C42_3 C41_3 H41_3 120.0 . . ?
C40_3 C41_3 H41_3 120.0 . . ?
C43_3 C42_3 C41_3 120.0 . . ?
C43_3 C42_3 H42_3 120.0 . . ?
C41_3 C42_3 H42_3 120.0 . . ?
C42_3 C43_3 C38_3 120.0 . . ?
C42_3 C43_3 H43_3 120.0 . . ?
C38_3 C43_3 H43_3 120.0 . . ?
C45_3 C44_3 C29_3 120.1(13) . . ?
C45_3 C44_3 H44_3 120.0 . . ?
C29_3 C44_3 H44_3 120.0 . . ?
C44_3 C45_3 C46_3 124.1(15) . . ?
C44_3 C45_3 H45_3 117.9 . . ?
C46_3 C45_3 H45_3 117.9 . . ?
C47_3 C46_3 C45_3 114.4(15) . . ?
C47_3 C46_3 C48_3 123.0(13) . . ?
C45_3 C46_3 C48_3 122.2(15) . . ?
C46_3 C47_3 C30_3 124.8(13) . . ?
C46_3 C47_3 H47_3 117.6 . . ?
C30_3 C47_3 H47_3 117.6 . . ?
C53_3 C48_3 C49_3 114.5(17) . . ?
C53_3 C48_3 C46_3 123.3(15) . . ?
C49_3 C48_3 C46_3 122.0(16) . . ?
C50_3 C49_3 C48_3 123.1(19) . . ?
C50_3 C49_3 H49_3 118.5 . . ?
C48_3 C49_3 H49_3 118.5 . . ?
C49_3 C50_3 C51_3 122.7(19) . . ?
C49_3 C50_3 H50_3 118.6 . . ?
C51_3 C50_3 H50_3 118.6 . . ?
C50_3 C51_3 O8_3 118.6(19) . . ?
C50_3 C51_3 C52_3 117(2) . . ?
O8_3 C51_3 C52_3 125(2) . . ?
C51_3 C52_3 C53_3 119.8(19) . . ?
C51_3 C52_3 H52_3 120.1 . . ?
C53_3 C52_3 H52_3 120.1 . . ?
C48_3 C53_3 C52_3 122.8(17) . . ?
C48_3 C53_3 H53_3 118.6 . . ?
C52_3 C53_3 H53_3 118.6 . . ?
O8_3 C54_3 H54A_3 109.5 . . ?
O8_3 C54_3 H54B_3 109.5 . . ?
H54A_3 C54_3 H54B_3 109.5 . . ?
O8_3 C54_3 H54C_3 109.5 . . ?
H54A_3 C54_3 H54C_3 109.5 . . ?
H54B_3 C54_3 H54C_3 109.5 . . ?
C2_3 O1_3 C1_3 119.6(15) . . ?
C16_3 O2_3 C20_3 124.1(10) . . ?
C36_3 O5_3 C33_3 122.9(12) . . ?
C51_3 O8_3 C54_3 117.9(18) . . ?
O1_4 C1_4 H1A_4 109.5 . . ?
O1_4 C1_4 H1B_4 109.5 . . ?
H1A_4 C1_4 H1B_4 109.5 . . ?
O1_4 C1_4 H1C_4 109.5 . . ?
H1A_4 C1_4 H1C_4 109.5 . . ?
H1B_4 C1_4 H1C_4 109.5 . . ?
O1_4 C2_4 C3_4 124.7(10) . . ?
O1_4 C2_4 C7_4 115.1(10) . . ?
C3_4 C2_4 C7_4 120.0 . . ?
C2_4 C3_4 C4_4 120.0 . . ?
C2_4 C3_4 H3_4 120.0 . . ?
C4_4 C3_4 H3_4 120.0 . . ?
C3_4 C4_4 C5_4 120.0 . . ?
C3_4 C4_4 H4_4 120.0 . . ?
C5_4 C4_4 H4_4 120.0 . . ?
C6_4 C5_4 C4_4 120.0 . . ?
C6_4 C5_4 C8_4 119.9(9) . . ?
C4_4 C5_4 C8_4 120.1(9) . . ?
C5_4 C6_4 C7_4 120.0 . . ?
C5_4 C6_4 H6_4 120.0 . . ?
C7_4 C6_4 H6_4 120.0 . . ?
C6_4 C7_4 C2_4 120.0 . . ?
C6_4 C7_4 H7_4 120.0 . . ?
C2_4 C7_4 H7_4 120.0 . . ?
C9_4 C8_4 C13_4 117.9(15) . . ?
C9_4 C8_4 C5_4 122.6(13) . . ?
C13_4 C8_4 C5_4 119.4(15) . . ?
C8_4 C9_4 C10_4 124.2(13) . . ?
C8_4 C9_4 H9_4 117.9 . . ?
C10_4 C9_4 H9_4 117.9 . . ?
C17_4 C10_4 C9_4 124.9(13) . . ?
C17_4 C10_4 C11_4 118.2(15) . . ?
C9_4 C10_4 C11_4 116.9(14) . . ?
C14_4 C11_4 C12_4 123.2(13) . . ?
C14_4 C11_4 C10_4 119.2(14) . . ?
C12_4 C11_4 C10_4 117.6(14) . . ?
C13_4 C12_4 C11_4 122.6(14) . . ?
C13_4 C12_4 H12_4 118.7 . . ?
C11_4 C12_4 H12_4 118.7 . . ?
C12_4 C13_4 C8_4 120.7(16) . . ?
C12_4 C13_4 H13_4 119.6 . . ?
C8_4 C13_4 H13_4 119.6 . . ?
C15_4 C14_4 C11_4 120.9(13) . . ?
C15_4 C14_4 C28_4 117.7(13) . . ?
C11_4 C14_4 C28_4 121.4(13) . . ?
C14_4 C15_4 O2_4 119.5(13) . . ?
C14_4 C15_4 C16_4 120.4(15) . . ?
O2_4 C15_4 C16_4 120.1(14) . . ?
C17_4 C16_4 C18_4 127.8(13) . . ?
C17_4 C16_4 C15_4 118.2(15) . . ?
C18_4 C16_4 C15_4 114.0(15) . . ?
C16_4 C17_4 C10_4 123.1(14) . . ?
C16_4 C17_4 H17_4 118.5 . . ?
C10_4 C17_4 H17_4 118.5 . . ?
C19_4 C18_4 C16_4 125.7(14) . . ?
C19_4 C18_4 H18_4 117.2 . . ?
C16_4 C18_4 H18_4 117.2 . . ?
C18_4 C19_4 C20_4 117.4(17) . . ?
C18_4 C19_4 C21_4 122.3(15) . . ?
C20_4 C19_4 C21_4 120.2(17) . . ?
O3_4 C20_4 O2_4 116.9(14) . . ?
O3_4 C20_4 C19_4 123.5(17) . . ?
O2_4 C20_4 C19_4 119.1(16) . . ?
O4_4 C21_4 C22_4 120.5(19) . . ?
O4_4 C21_4 C19_4 117.0(18) . . ?
C22_4 C21_4 C19_4 122.2(19) . . ?
C23_4 C22_4 C27_4 120.0 . . ?
C23_4 C22_4 C21_4 118.2(19) . . ?
C27_4 C22_4 C21_4 121.8(19) . . ?
C22_4 C23_4 C24_4 120.0 . . ?
C22_4 C23_4 H23_4 120.0 . . ?
C24_4 C23_4 H23_4 120.0 . . ?
C23_4 C24_4 C25_4 120.0 . . ?
C23_4 C24_4 H24_4 120.0 . . ?
C25_4 C24_4 H24_4 120.0 . . ?
C26_4 C25_4 C24_4 120.0 . . ?
C26_4 C25_4 H25_4 120.0 . . ?
C24_4 C25_4 H25_4 120.0 . . ?
C25_4 C26_4 C27_4 120.0 . . ?
C25_4 C26_4 H26_4 120.0 . . ?
C27_4 C26_4 H26_4 120.0 . . ?
C26_4 C27_4 C22_4 120.0 . . ?
C26_4 C27_4 H27_4 120.0 . . ?
C22_4 C27_4 H27_4 120.0 . . ?
C29_4 C28_4 C43_4 120.9(12) . . ?
C29_4 C28_4 C14_4 117.9(12) . . ?
C43_4 C28_4 C14_4 121.2(12) . . ?
C28_4 C29_4 O5_4 120.6(11) . . ?
C28_4 C29_4 C30_4 121.9(13) . . ?
O5_4 C29_4 C30_4 117.5(13) . . ?
C31_4 C30_4 C29_4 119.2(13) . . ?
C31_4 C30_4 C32_4 121.6(12) . . ?
C29_4 C30_4 C32_4 119.0(13) . . ?
C30_4 C31_4 C42_4 122.2(12) . . ?
C30_4 C31_4 H31_4 118.9 . . ?
C42_4 C31_4 H31_4 118.9 . . ?
C33_4 C32_4 C30_4 119.2(13) . . ?
C33_4 C32_4 H32_4 120.4 . . ?
C30_4 C32_4 H32_4 120.4 . . ?
C32_4 C33_4 C34_4 123.2(15) . . ?
C32_4 C33_4 C35_4 122.4(15) . . ?
C34_4 C33_4 C35_4 114.2(15) . . ?
O6_4 C34_4 O5_4 117.1(13) . . ?
O6_4 C34_4 C33_4 127.0(16) . . ?
O5_4 C34_4 C33_4 115.9(14) . . ?
O7_4 C35_4 C36_4 125(2) . . ?
O7_4 C35_4 C33_4 119(2) . . ?
C36_4 C35_4 C33_4 115.8(18) . . ?
C35_4 C36_4 C37_4 114.1(17) . . ?
C35_4 C36_4 C41_4 125.9(17) . . ?
C37_4 C36_4 C41_4 120.0 . . ?
C36_4 C37_4 C38_4 120.0 . . ?
C36_4 C37_4 H37_4 120.0 . . ?
C38_4 C37_4 H37_4 120.0 . . ?
C39_4 C38_4 C37_4 120.0 . . ?
C39_4 C38_4 H38_4 120.0 . . ?
C37_4 C38_4 H38_4 120.0 . . ?
C38_4 C39_4 C40_4 120.0 . . ?
C38_4 C39_4 H39_4 120.0 . . ?
C40_4 C39_4 H39_4 120.0 . . ?
C41_4 C40_4 C39_4 120.0 . . ?
C41_4 C40_4 H40_4 120.0 . . ?
C39_4 C40_4 H40_4 120.0 . . ?
C40_4 C41_4 C36_4 120.0 . . ?
C40_4 C41_4 H41_4 120.0 . . ?
C36_4 C41_4 H41_4 120.0 . . ?
C47_4 C42_4 C31_4 123.6(12) . . ?
C47_4 C42_4 C43_4 119.1(14) . . ?
C31_4 C42_4 C43_4 117.3(13) . . ?
C44_4 C43_4 C28_4 122.6(12) . . ?
C44_4 C43_4 C42_4 119.0(14) . . ?
C28_4 C43_4 C42_4 118.3(13) . . ?
C43_4 C44_4 C45_4 119.9(13) . . ?
C43_4 C44_4 H44_4 120.1 . . ?
C45_4 C44_4 H44_4 120.1 . . ?
C44_4 C45_4 C46_4 122.3(14) . . ?
C44_4 C45_4 H45_4 118.8 . . ?
C46_4 C45_4 H45_4 118.8 . . ?
C47_4 C46_4 C45_4 117.2(14) . . ?
C47_4 C46_4 C48_4 123.6(13) . . ?
C45_4 C46_4 C48_4 119.1(14) . . ?
C46_4 C47_4 C42_4 122.4(13) . . ?
C46_4 C47_4 H47_4 118.8 . . ?
C42_4 C47_4 H47_4 118.8 . . ?
C53_4 C48_4 C49_4 118.2(16) . . ?
C53_4 C48_4 C46_4 123.9(15) . . ?
C49_4 C48_4 C46_4 117.9(16) . . ?
C50_4 C49_4 C48_4 121.2(17) . . ?
C50_4 C49_4 H49_4 119.4 . . ?
C48_4 C49_4 H49_4 119.4 . . ?
C51_4 C50_4 C49_4 117.0(17) . . ?
C51_4 C50_4 H50_4 121.5 . . ?
C49_4 C50_4 H50_4 121.5 . . ?
C52_4 C51_4 C50_4 120.9(18) . . ?
C52_4 C51_4 O8_4 126.9(19) . . ?
C50_4 C51_4 O8_4 112.1(17) . . ?
C53_4 C52_4 C51_4 119.6(19) . . ?
C53_4 C52_4 H52_4 120.2 . . ?
C51_4 C52_4 H52_4 120.2 . . ?
C48_4 C53_4 C52_4 123.0(17) . . ?
C48_4 C53_4 H53_4 118.5 . . ?
C52_4 C53_4 H53_4 118.5 . . ?
O8_4 C54_4 H54A_4 109.5 . . ?
O8_4 C54_4 H54B_4 109.5 . . ?
H54A_4 C54_4 H54B_4 109.5 . . ?
O8_4 C54_4 H54C_4 109.5 . . ?
H54A_4 C54_4 H54C_4 109.5 . . ?
H54B_4 C54_4 H54C_4 109.5 . . ?
C2_4 O1_4 C1_4 119.8(14) . . ?
C15_4 O2_4 C20_4 122.7(12) . . ?
C34_4 O5_4 C29_4 125.2(11) . . ?
C51_4 O8_4 C54_4 115.8(15) . . ?

_refine_diff_density_max         0.270
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.056



####################################################################### 
# 
# 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_yxq-lpl-27-150k-2_sq
_database_code_depnum_ccdc_archive 'CCDC 1907970'
loop_
_audit_author_name
_audit_author_address
'Peilong Lu'
;Sichuan University
China
;
_audit_update_record             
;
2019-04-04 deposited with the CCDC.	2020-03-20 downloaded from the CCDC.
;
_audit_creation_date             2019-01-09
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H22 N4 O4'
_chemical_formula_sum            'C46 H22 N4 O4'
_chemical_formula_weight         694.67
_chemical_absolute_configuration ad
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   9.6696(3)
_cell_length_b                   13.5192(3)
_cell_length_c                   30.1865(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3946.13(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4775
_cell_measurement_temperature    291.16(10)
_cell_measurement_theta_max      72.2790
_cell_measurement_theta_min      4.3720
_shelx_estimated_absorpt_T_max   0.887
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    0.614
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1432
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0276
_diffrn_reflns_av_unetI/netI     0.0355
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            13026
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.897
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.697
_diffrn_reflns_theta_min         4.391
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.16(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   23.00   89.00   1.0000    1.7400
omega____ theta____ kappa____ phi______ frames
    -       36.0421 -125.0000 -150.0000 66

#__ type_ start__ end____ width___ exp.time_
  2 omega   19.00  103.00   1.0000    1.7400
omega____ theta____ kappa____ phi______ frames
    -       36.0421   57.0000   30.0000 84

#__ type_ start__ end____ width___ exp.time_
  3 omega    9.00  104.00   1.0000    1.7400
omega____ theta____ kappa____ phi______ frames
    -       36.0421   77.0000 -150.0000 95

#__ type_ start__ end____ width___ exp.time_
  4 omega   17.00  105.00   1.0000    1.7400
omega____ theta____ kappa____ phi______ frames
    -       36.0421   38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  5 omega    1.00   75.00   1.0000    1.7400
omega____ theta____ kappa____ phi______ frames
    -       36.0421  -99.0000  -90.0000 74

#__ type_ start__ end____ width___ exp.time_
  6 omega   39.00  109.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   30.0000 70

#__ type_ start__ end____ width___ exp.time_
  7 omega   44.00   91.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 47

#__ type_ start__ end____ width___ exp.time_
  8 omega   40.00   94.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000    0.0000 54

#__ type_ start__ end____ width___ exp.time_
  9 omega   63.00   90.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000   90.0000 27

#__ type_ start__ end____ width___ exp.time_
 10 omega   42.00   86.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000 -180.0000 44

#__ type_ start__ end____ width___ exp.time_
 11 omega   48.00   84.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  -90.0000 36

#__ type_ start__ end____ width___ exp.time_
 12 omega   64.00   90.00   1.0000    6.9500
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 26
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1552652000
_diffrn_orient_matrix_UB_12      0.0019434000
_diffrn_orient_matrix_UB_13      -0.0114720000
_diffrn_orient_matrix_UB_21      -0.0336778000
_diffrn_orient_matrix_UB_22      0.0472798000
_diffrn_orient_matrix_UB_23      -0.0452247000
_diffrn_orient_matrix_UB_31      0.0124206000
_diffrn_orient_matrix_UB_32      0.1036895000
_diffrn_orient_matrix_UB_33      0.0206740000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.630
_reflns_Friedel_fraction_full    0.839
_reflns_Friedel_fraction_max     0.790
_reflns_number_gt                6434
_reflns_number_total             7042
_reflns_odcompleteness_completeness 99.30
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       ?
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.383
_refine_diff_density_min         -0.322
_refine_diff_density_rms         0.046
_refine_ls_abs_structure_details 
;
 Flack x determined using 2277 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.87(14)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         7042
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1044P)²+0.6475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1545
_refine_ls_wR_factor_ref         0.1603
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C01I) \\sim Ueq, Uanis(C01J) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N01K) \\sim Ueq, Uanis(N01J) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C6) \\sim Ueq, Uanis(C6A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(N3) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C01F) \\sim Ueq, Uanis(C01E) \\sim Ueq, Uanis(C019) \\sim Ueq,
Uanis(C01H) \\sim Ueq, Uanis(C01G) \\sim Ueq, Uanis(C01B) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C01J)=1-FVAR(1)
 Sof(C01I)=FVAR(1)
 Sof(N01K)=1-FVAR(2)
 Sof(N01J)=FVAR(2)
 Sof(C6A)=1-FVAR(3)
 Sof(C6)=FVAR(3)
 Sof(N3A)=1-FVAR(4)
 Sof(N3)=FVAR(4)
4.a Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00E(H00E), C00G(H00G), C00I(H00I), C00N(H00N), C00Q(H00Q),
 C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W), C00Y(H00Y), C00Z(H00Z),
 C011(H011), C013(H013), C014(H014), C015(H015), C017(H017), C01B(H01B),
 C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.2079(2) 0.30753(17) 0.66653(7) 0.0374(5) Uani 1 1 d . . . . .
O002 O 0.4231(3) 0.54408(16) 0.64059(8) 0.0430(6) Uani 1 1 d . . . . .
O003 O 0.5138(3) 0.65965(18) 0.68243(9) 0.0523(7) Uani 1 1 d . . . . .
O004 O 0.0128(3) 0.2827(3) 0.70220(11) 0.0629(8) Uani 1 1 d . . . . .
C005 C 0.2352(3) 0.3787(2) 0.56621(9) 0.0298(6) Uani 1 1 d . . . . .
C006 C 0.3464(3) 0.2918(2) 0.66095(10) 0.0305(6) Uani 1 1 d . . . . .
C008 C 0.2537(3) 0.5827(2) 0.58442(10) 0.0324(6) Uani 1 1 d . . . . .
C009 C 0.3262(3) 0.4131(2) 0.60033(9) 0.0308(6) Uani 1 1 d . . . . .
C00A C 0.1544(3) 0.4481(2) 0.54171(10) 0.0320(6) Uani 1 1 d . . . . .
C00B C 0.4095(3) 0.3430(2) 0.62736(9) 0.0313(6) Uani 1 1 d . . . . .
C00C C 0.4190(3) 0.2261(2) 0.68904(10) 0.0327(6) Uani 1 1 d . . . . .
C00D C 0.5572(3) 0.2101(2) 0.68154(12) 0.0376(7) Uani 1 1 d . . . . .
H00D H 0.6060 0.1671 0.6998 0.045 Uiso 1 1 calc R . . . .
C00E C 0.1644(3) 0.5494(2) 0.55159(10) 0.0342(6) Uani 1 1 d . . . . .
H00E H 0.1108 0.5947 0.5360 0.041 Uiso 1 1 calc R . . . .
C00F C 0.3832(4) 0.8579(2) 0.68122(11) 0.0424(8) Uani 1 1 d . . . . .
C00G C 0.2243(3) 0.2775(2) 0.55566(10) 0.0343(6) Uani 1 1 d . . . . .
H00G H 0.2742 0.2311 0.5719 0.041 Uiso 1 1 calc R . . . .
C00H C 0.4375(4) 0.6410(2) 0.65228(11) 0.0408(7) Uani 1 1 d . . . . .
C00I C 0.0678(4) 0.4129(3) 0.50719(11) 0.0422(7) Uani 1 1 d . . . . .
H00I H 0.0144 0.4574 0.4911 0.051 Uiso 1 1 calc R . . . .
C00J C 0.3330(3) 0.5128(2) 0.60795(9) 0.0329(6) Uani 1 1 d . . . . .
C00K C 0.2053(4) 0.1911(3) 0.72731(12) 0.0439(8) Uani 1 1 d . . . . .
C00L C 0.5519(3) 0.3268(2) 0.61960(11) 0.0357(7) Uani 1 1 d . . . . .
C00M C 0.6266(4) 0.2583(2) 0.64635(11) 0.0392(7) Uani 1 1 d . . . . .
C00N C 0.2709(4) 0.6850(2) 0.59467(10) 0.0381(7) Uani 1 1 d . . . . .
H00N H 0.2192 0.7319 0.5794 0.046 Uiso 1 1 calc R . . . .
C00O C 0.4072(5) 0.8827(3) 0.60030(12) 0.0481(9) Uani 1 1 d . . . . .
C00P C 0.1323(4) 0.2615(3) 0.69869(12) 0.0419(7) Uani 1 1 d . . . . .
C00Q C 0.3421(4) 0.1781(2) 0.72368(11) 0.0390(7) Uani 1 1 d . . . . .
H00Q H 0.3880 0.1376 0.7438 0.047 Uiso 1 1 calc R . . . .
N00R N 0.4085(5) 1.0729(2) 0.60461(12) 0.0692(12) Uani 1 1 d . . . . .
C00S C 0.6244(4) 0.3761(3) 0.58518(12) 0.0450(8) Uani 1 1 d . . . . .
H00S H 0.5778 0.4210 0.5673 0.054 Uiso 1 1 calc R . . . .
C00T C 0.1411(4) 0.2471(3) 0.52185(12) 0.0433(8) Uani 1 1 d . . . . .
H00T H 0.1366 0.1802 0.5148 0.052 Uiso 1 1 calc R . . . .
C00U C 0.3607(4) 0.7147(2) 0.62608(11) 0.0393(7) Uani 1 1 d . . . . .
C00V C 0.4912(4) 0.9149(2) 0.69781(13) 0.0469(8) Uani 1 1 d . . . . .
H00V H 0.5650 0.9312 0.6795 0.056 Uiso 1 1 calc R . . . .
C00W C 0.2739(5) 0.8351(3) 0.70874(12) 0.0509(9) Uani 1 1 d . . . . .
H00W H 0.2022 0.7952 0.6986 0.061 Uiso 1 1 calc R . . . .
C00X C 0.3855(4) 0.8203(2) 0.63504(11) 0.0395(7) Uani 1 1 d . . . . .
C00Y C 0.4900(5) 0.9476(3) 0.74119(13) 0.0551(10) Uani 1 1 d . . . . .
H00Y H 0.5644 0.9833 0.7523 0.066 Uiso 1 1 calc R . . . .
C00Z C 0.0621(4) 0.3150(3) 0.49749(13) 0.0485(9) Uani 1 1 d . . . . .
H00Z H 0.0057 0.2929 0.4746 0.058 Uiso 1 1 calc R . . . .
C010 C 0.4101(5) 0.9891(3) 0.60439(12) 0.0545(10) Uani 1 1 d . . . . .
C011 C 0.3781(6) 0.9270(3) 0.76777(13) 0.0580(11) Uani 1 1 d . . . . .
H011 H 0.3754 0.9506 0.7967 0.070 Uiso 1 1 calc R . . . .
N012 N 0.4475(7) 0.8242(3) 0.51991(13) 0.0886(17) Uani 1 1 d . . . . .
C013 C 0.7680(4) 0.2424(3) 0.63778(15) 0.0547(9) Uani 1 1 d . . . . .
H013 H 0.8168 0.1970 0.6549 0.066 Uiso 1 1 calc R . . . .
C014 C 0.7607(5) 0.3585(3) 0.57805(14) 0.0566(10) Uani 1 1 d . . . . .
H014 H 0.8058 0.3909 0.5550 0.068 Uiso 1 1 calc R . . . .
C015 C 0.8350(4) 0.2922(4) 0.60486(17) 0.0637(11) Uani 1 1 d . . . . .
H015 H 0.9290 0.2823 0.6002 0.076 Uiso 1 1 calc R . . . .
C016 C 0.4293(6) 0.8478(3) 0.55553(14) 0.0641(12) Uani 1 1 d . . . . .
C017 C 0.2713(6) 0.8720(3) 0.75175(13) 0.0577(11) Uani 1 1 d . . . . .
H017 H 0.1955 0.8589 0.7698 0.069 Uiso 1 1 calc R . . . .
C018 C 0.1181(4) 0.1391(4) 0.76061(18) 0.0645(13) Uani 1 1 d . . . . .
C019 C 0.1366(5) 0.1623(5) 0.80780(19) 0.0828(18) Uani 1 1 d . U . . .
C01B C 0.1713(7) 0.2575(6) 0.8209(2) 0.093(2) Uani 1 1 d . U . . .
H01B H 0.1834 0.3061 0.7994 0.111 Uiso 1 1 calc R . . . .
C01E C 0.1235(7) 0.0878(6) 0.8401(2) 0.104(2) Uani 1 1 d . U . . .
H01E H 0.1035 0.0228 0.8322 0.124 Uiso 1 1 calc R . . . .
C01F C 0.1419(10) 0.1157(8) 0.8850(2) 0.131(3) Uani 1 1 d . U . . .
H01F H 0.1310 0.0682 0.9070 0.157 Uiso 1 1 calc R . . . .
C01G C 0.1745(12) 0.2085(10) 0.8965(3) 0.145(4) Uani 1 1 d . U . . .
H01G H 0.1881 0.2238 0.9263 0.174 Uiso 1 1 calc R . . . .
C01H C 0.1883(10) 0.2820(8) 0.8649(2) 0.126(3) Uani 1 1 d . U . . .
H01H H 0.2087 0.3466 0.8732 0.151 Uiso 1 1 calc R . . . .
C01I C -0.0932(8) 0.0518(7) 0.7808(5) 0.067(4) Uani 0.61(3) 1 d . U P A 1
N01J N -0.1856(8) 0.0290(9) 0.8023(5) 0.088(5) Uani 0.59(3) 1 d . U P A 1
C01J C -0.0844(13) 0.0132(13) 0.7511(7) 0.071(6) Uani 0.39(3) 1 d . U P A 2
N01K N -0.1827(13) -0.0204(18) 0.7673(10) 0.117(10) Uani 0.41(3) 1 d . U P A 2
C3 C 0.0210(6) 0.0777(5) 0.7467(3) 0.095(2) Uani 1 1 d . . . . .
C6 C 0.0043(12) 0.0562(9) 0.7119(8) 0.061(4) Uani 0.55(5) 1 d . U P A 1
N3 N 0.000(2) 0.0257(9) 0.6718(8) 0.093(5) Uani 0.62(5) 1 d . U P A 1
C6A C 0.033(2) 0.0427(9) 0.6910(9) 0.053(6) Uani 0.45(5) 1 d . U P A 2
N3A N 0.045(3) 0.0212(11) 0.6481(13) 0.082(8) Uani 0.38(5) 1 d . U P A 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
O001 C006 1.366(4) . ?
O001 C00P 1.365(4) . ?
O002 C00H 1.364(4) . ?
O002 C00J 1.382(4) . ?
O003 C00H 1.198(4) . ?
O004 C00P 1.196(4) . ?
C005 C009 1.433(4) . ?
C005 C00A 1.427(4) . ?
C005 C00G 1.409(4) . ?
C006 C00B 1.371(4) . ?
C006 C00C 1.414(4) . ?
C008 C00E 1.389(4) . ?
C008 C00J 1.410(4) . ?
C008 C00N 1.426(4) . ?
C009 C00B 1.487(4) . ?
C009 C00J 1.368(4) . ?
C00A C00E 1.406(4) . ?
C00A C00I 1.419(5) . ?
C00B C00L 1.414(5) . ?
C00C C00D 1.373(5) . ?
C00C C00Q 1.437(5) . ?
C00D H00D 0.9300 . ?
C00D C00M 1.415(5) . ?
C00E H00E 0.9300 . ?
C00F C00V 1.391(5) . ?
C00F C00W 1.380(6) . ?
C00F C00X 1.484(5) . ?
C00G H00G 0.9300 . ?
C00G C00T 1.363(5) . ?
C00H C00U 1.473(5) . ?
C00I H00I 0.9300 . ?
C00I C00Z 1.356(5) . ?
C00K C00P 1.467(4) . ?
C00K C00Q 1.339(5) . ?
C00K C018 1.488(5) . ?
C00L C00M 1.425(5) . ?
C00L C00S 1.419(5) . ?
C00M C013 1.409(5) . ?
C00N H00N 0.9300 . ?
C00N C00U 1.347(5) . ?
C00O C00X 1.362(5) . ?
C00O C010 1.444(5) . ?
C00O C016 1.447(6) . ?
C00Q H00Q 0.9300 . ?
N00R C010 1.134(5) . ?
C00S H00S 0.9300 . ?
C00S C014 1.357(6) . ?
C00T H00T 0.9300 . ?
C00T C00Z 1.403(5) . ?
C00U C00X 1.473(4) . ?
C00V H00V 0.9300 . ?
C00V C00Y 1.382(5) . ?
C00W H00W 0.9300 . ?
C00W C017 1.391(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C011 1.376(7) . ?
C00Z H00Z 0.9300 . ?
C011 H011 0.9300 . ?
C011 C017 1.361(7) . ?
N012 C016 1.135(6) . ?
C013 H013 0.9300 . ?
C013 C015 1.363(7) . ?
C014 H014 0.9300 . ?
C014 C015 1.405(7) . ?
C015 H015 0.9300 . ?
C017 H017 0.9300 . ?
C018 C019 1.470(9) . ?
C018 C3 1.323(8) . ?
C019 C01B 1.387(11) . ?
C019 C01E 1.407(7) . ?
C01B H01B 0.9300 . ?
C01B C01H 1.381(10) . ?
C01E H01E 0.9300 . ?
C01E C01F 1.418(12) . ?
C01F H01F 0.9300 . ?
C01F C01G 1.341(15) . ?
C01G H01G 0.9300 . ?
C01G C01H 1.383(12) . ?
C01H H01H 0.9300 . ?
C01I N01J 1.146(13) . ?
C01I C3 1.550(13) . ?
C01J N01K 1.161(19) . ?
C01J C3 1.348(14) . ?
C3 C6 1.10(3) . ?
C3 C6A 1.75(3) . ?
C6 N3 1.28(3) . ?
C6A N3A 1.33(5) . ?

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
C00P O001 C006 122.8(2) . . ?
C00H O002 C00J 122.9(2) . . ?
C00A C005 C009 119.7(3) . . ?
C00G C005 C009 121.6(3) . . ?
C00G C005 C00A 118.7(3) . . ?
O001 C006 C00B 116.6(3) . . ?
O001 C006 C00C 120.7(3) . . ?
C00B C006 C00C 122.7(3) . . ?
C00E C008 C00J 118.7(3) . . ?
C00E C008 C00N 122.8(3) . . ?
C00J C008 C00N 118.5(3) . . ?
C005 C009 C00B 121.3(3) . . ?
C00J C009 C005 118.0(3) . . ?
C00J C009 C00B 120.6(3) . . ?
C00E C00A C005 119.5(3) . . ?
C00E C00A C00I 121.5(3) . . ?
C00I C00A C005 118.9(3) . . ?
C006 C00B C009 119.1(3) . . ?
C006 C00B C00L 118.5(3) . . ?
C00L C00B C009 122.4(3) . . ?
C006 C00C C00Q 117.6(3) . . ?
C00D C00C C006 118.9(3) . . ?
C00D C00C C00Q 123.5(3) . . ?
C00C C00D H00D 119.6 . . ?
C00C C00D C00M 120.9(3) . . ?
C00M C00D H00D 119.6 . . ?
C008 C00E C00A 120.7(3) . . ?
C008 C00E H00E 119.7 . . ?
C00A C00E H00E 119.7 . . ?
C00V C00F C00X 121.1(4) . . ?
C00W C00F C00V 118.8(3) . . ?
C00W C00F C00X 120.0(3) . . ?
C005 C00G H00G 119.8 . . ?
C00T C00G C005 120.4(3) . . ?
C00T C00G H00G 119.8 . . ?
O002 C00H C00U 117.4(3) . . ?
O003 C00H O002 117.5(3) . . ?
O003 C00H C00U 125.2(3) . . ?
C00A C00I H00I 119.7 . . ?
C00Z C00I C00A 120.6(3) . . ?
C00Z C00I H00I 119.7 . . ?
O002 C00J C008 119.8(3) . . ?
C009 C00J O002 116.8(3) . . ?
C009 C00J C008 123.4(3) . . ?
C00P C00K C018 115.6(3) . . ?
C00Q C00K C00P 120.8(3) . . ?
C00Q C00K C018 123.6(3) . . ?
C00B C00L C00M 120.0(3) . . ?
C00B C00L C00S 122.0(3) . . ?
C00S C00L C00M 118.0(3) . . ?
C00D C00M C00L 119.0(3) . . ?
C013 C00M C00D 121.9(3) . . ?
C013 C00M C00L 119.2(3) . . ?
C008 C00N H00N 119.4 . . ?
C00U C00N C008 121.1(3) . . ?
C00U C00N H00N 119.4 . . ?
C00X C00O C010 123.6(3) . . ?
C00X C00O C016 122.7(3) . . ?
C010 C00O C016 113.7(3) . . ?
O001 C00P C00K 117.2(3) . . ?
O004 C00P O001 118.1(3) . . ?
O004 C00P C00K 124.7(3) . . ?
C00C C00Q H00Q 119.6 . . ?
C00K C00Q C00C 120.8(3) . . ?
C00K C00Q H00Q 119.6 . . ?
C00L C00S H00S 119.5 . . ?
C014 C00S C00L 120.9(4) . . ?
C014 C00S H00S 119.5 . . ?
C00G C00T H00T 119.5 . . ?
C00G C00T C00Z 121.1(3) . . ?
C00Z C00T H00T 119.5 . . ?
C00N C00U C00H 120.1(3) . . ?
C00N C00U C00X 121.6(3) . . ?
C00X C00U C00H 118.4(3) . . ?
C00F C00V H00V 119.6 . . ?
C00Y C00V C00F 120.8(4) . . ?
C00Y C00V H00V 119.6 . . ?
C00F C00W H00W 120.1 . . ?
C00F C00W C017 119.7(4) . . ?
C017 C00W H00W 120.1 . . ?
C00O C00X C00F 121.0(3) . . ?
C00O C00X C00U 118.9(3) . . ?
C00U C00X C00F 120.1(3) . . ?
C00V C00Y H00Y 120.2 . . ?
C011 C00Y C00V 119.6(4) . . ?
C011 C00Y H00Y 120.2 . . ?
C00I C00Z C00T 120.3(3) . . ?
C00I C00Z H00Z 119.9 . . ?
C00T C00Z H00Z 119.9 . . ?
N00R C010 C00O 175.0(4) . . ?
C00Y C011 H011 120.0 . . ?
C017 C011 C00Y 120.0(4) . . ?
C017 C011 H011 120.0 . . ?
C00M C013 H013 119.4 . . ?
C015 C013 C00M 121.3(4) . . ?
C015 C013 H013 119.4 . . ?
C00S C014 H014 119.4 . . ?
C00S C014 C015 121.1(4) . . ?
C015 C014 H014 119.4 . . ?
C013 C015 C014 119.5(4) . . ?
C013 C015 H015 120.2 . . ?
C014 C015 H015 120.2 . . ?
N012 C016 C00O 177.3(4) . . ?
C00W C017 H017 119.5 . . ?
C011 C017 C00W 120.9(4) . . ?
C011 C017 H017 119.5 . . ?
C019 C018 C00K 119.0(4) . . ?
C3 C018 C00K 119.0(6) . . ?
C3 C018 C019 121.9(6) . . ?
C01B C019 C018 120.2(5) . . ?
C01B C019 C01E 119.3(7) . . ?
C01E C019 C018 120.4(7) . . ?
C019 C01B H01B 119.2 . . ?
C01H C01B C019 121.7(7) . . ?
C01H C01B H01B 119.2 . . ?
C019 C01E H01E 121.3 . . ?
C019 C01E C01F 117.4(8) . . ?
C01F C01E H01E 121.3 . . ?
C01E C01F H01F 119.1 . . ?
C01G C01F C01E 121.8(7) . . ?
C01G C01F H01F 119.1 . . ?
C01F C01G H01G 119.5 . . ?
C01F C01G C01H 121.0(9) . . ?
C01H C01G H01G 119.5 . . ?
C01B C01H C01G 118.8(10) . . ?
C01B C01H H01H 120.6 . . ?
C01G C01H H01H 120.6 . . ?
N01J C01I C3 172.7(15) . . ?
N01K C01J C3 156(3) . . ?
C018 C3 C01I 115.9(9) . . ?
C018 C3 C01J 155.8(13) . . ?
C018 C3 C6A 115.3(8) . . ?
C01J C3 C6A 88.4(13) . . ?
C6 C3 C018 124.9(9) . . ?
C6 C3 C01I 118.0(9) . . ?
C3 C6 N3 172.6(14) . . ?
N3A C6A C3 176.7(14) . . ?

loop_
_platon_missing_refln_index_h
_platon_missing_refln_index_k
_platon_missing_refln_index_l
_platon_missing_refln_theta
0 1 1 3.582
0 0 2 2.928

_platon_squeeze_details          
;
TITL yxq-lpl-27-150k-2_a.res in P2(1)2(1)2(1)
CELL    9.6696   13.5192   30.1865     90.00     90.00     90.00
SPGR P212121
# Solvent Accessible Volume =     594.7
# Electrons Found in S.A.V. =     173.0
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.114 0.939 0.518 !       7.05 eA-3
C102 0.246 0.496 0.420 !       5.06 eA-3
C103 0.589 0.592 0.422 !       3.54 eA-3
C104 0.401 0.488 0.444 !       3.35 eA-3
C105 0.269 0.577 0.445 !       3.07 eA-3
C106 0.028 0.444 0.953 !       1.70 eA-3
Q107 0.407 0.916 0.378 !       0.68 eA-3
Q108 0.586 0.458 0.171 !       0.62 eA-3
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.030 0.462 -0.033 144 43 ' '
2 -0.030 0.962 0.533 145 43 ' '
3 0.470 0.538 0.467 144 43 ' '
4 0.530 1.038 0.033 145 43 ' '

_platon_squeeze_void_probe_radius 1.20

_olex2_date_sample_data_collection 2019-01-07
_olex2_submission_special_instructions 'No special instructions were received'
