# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 1988654'
loop_
_audit_author_name
_audit_author_address
'Yasuko In'
;Department of Physical Chemistry, Osaka University of Pharmaceutical Sciences,
Japan
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-06-22 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            'C72 H100 Br2 O11'
_chemical_formula_weight         1301.33

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   12.14360(10)
_cell_length_b                   6.55840(10)
_cell_length_c                   42.5455(4)
_cell_angle_alpha                90
_cell_angle_beta                 93.7670(10)
_cell_angle_gamma                90
_cell_volume                     3381.11(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    25470
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      73.99

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.278
_exptl_crystal_F_000             1380
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.265
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.049
_exptl_absorpt_coefficient_mu    1.981
_shelx_estimated_absorpt_T_min   0.622
_shelx_estimated_absorpt_T_max   0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.794
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Agilent Technologies XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12974
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_theta_min         2.081
_diffrn_reflns_theta_max         74.456
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             12974
_reflns_number_gt                12256
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.751
_reflns_Friedel_fraction_max     0.886
_reflns_Friedel_fraction_full    0.934

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

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0577P)²+3.7465P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4787 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.013(6)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         12974
_refine_ls_number_parameters     765
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0511
_refine_ls_R_factor_gt           0.0485
_refine_ls_wR_factor_ref         0.1333
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1A Br 0.49865(5) -0.742000 0.60669(2) 0.03912(14) Uani 1 1 d . . . . .
O1A O 0.5373(4) -0.7302(8) 0.76733(9) 0.0568(11) Uani 1 1 d . . . . .
O2A O 0.4936(4) -0.4031(6) 0.75897(9) 0.0490(11) Uani 1 1 d . . . . .
O3A O 0.3742(4) -0.2980(6) 0.85063(9) 0.0446(10) Uani 1 1 d . . . . .
H3OA H 0.300905 -0.352506 0.836289 0.067 Uiso 1 1 d R U . . .
O4A O 0.2961(4) 0.1346(7) 0.81580(9) 0.0544(11) Uani 1 1 d . . . . .
O5A O 0.5913(5) -0.1522(9) 0.90240(10) 0.0693(15) Uani 1 1 d . . . . .
C1'A C 0.5162(5) -0.5923(9) 0.74956(14) 0.0415(13) Uani 1 1 d . . . . .
C2'A C 0.5083(5) -0.6173(9) 0.71450(12) 0.0348(11) Uani 1 1 d . . . . .
C3'A C 0.4923(5) -0.4572(9) 0.69348(13) 0.0404(12) Uani 1 1 d . . . . .
H3'A H 0.484740 -0.325315 0.701057 0.048 Uiso 1 1 calc R U . . .
C4'A C 0.4875(5) -0.4913(9) 0.66138(13) 0.0390(12) Uani 1 1 d . . . . .
H4'A H 0.476586 -0.383490 0.647328 0.047 Uiso 1 1 calc R U . . .
C5'A C 0.4993(4) -0.6899(8) 0.65037(12) 0.0332(11) Uani 1 1 d . . . . .
C6'A C 0.5142(5) -0.8498(9) 0.67088(13) 0.0409(12) Uani 1 1 d . . . . .
H6'A H 0.521046 -0.981831 0.663285 0.049 Uiso 1 1 calc R U . . .
C7'A C 0.5191(5) -0.8137(9) 0.70311(13) 0.0408(13) Uani 1 1 d . . . . .
H7'A H 0.529668 -0.921953 0.717113 0.049 Uiso 1 1 calc R U . . .
C1A C 0.6108(6) -0.2774(10) 0.84174(13) 0.0499(16) Uani 1 1 d . . . . .
H1A1 H 0.586456 -0.396399 0.852895 0.060 Uiso 1 1 calc R U . . .
H1A2 H 0.685389 -0.245678 0.849833 0.060 Uiso 1 1 calc R U . . .
C2A C 0.6116(6) -0.3278(11) 0.80636(15) 0.0539(16) Uani 1 1 d . . . . .
H2A1 H 0.642113 -0.213736 0.795295 0.065 Uiso 1 1 calc R U . . .
H2A2 H 0.658029 -0.445854 0.803483 0.065 Uiso 1 1 calc R U . . .
C3A C 0.4960(5) -0.3711(10) 0.79285(12) 0.0447(14) Uani 1 1 d . . . . .
H3A H 0.467201 -0.492287 0.802997 0.054 Uiso 1 1 calc R U . . .
C4A C 0.4207(6) -0.1908(9) 0.79780(13) 0.0463(15) Uani 1 1 d . . . . .
H4A1 H 0.445983 -0.074008 0.786286 0.056 Uiso 1 1 calc R U . . .
H4A2 H 0.346458 -0.223529 0.789503 0.056 Uiso 1 1 calc R U . . .
C5A C 0.4187(6) -0.1368(9) 0.83238(12) 0.0417(13) Uani 1 1 d . . . . .
C6A C 0.3485(5) 0.0493(9) 0.83746(12) 0.0407(12) Uani 1 1 d . . . . .
C7A C 0.3415(6) 0.1214(10) 0.87076(12) 0.0474(14) Uani 1 1 d . . . . .
H7A1 H 0.271009 0.076656 0.877727 0.057 Uiso 1 1 calc R U . . .
H7A2 H 0.339886 0.269252 0.870302 0.057 Uiso 1 1 calc R U . . .
C8A C 0.4314(5) 0.0572(9) 0.89635(12) 0.0420(13) Uani 1 1 d . . . . .
C9A C 0.5235(6) -0.0758(10) 0.88375(13) 0.0467(14) Uani 1 1 d . . . . .
C10A C 0.5352(5) -0.0970(9) 0.84824(12) 0.0423(13) Uani 1 1 d . . . . .
C11A C 0.4873(5) 0.2482(11) 0.91355(12) 0.0466(13) Uani 1 1 d . . . . .
H11A H 0.566881 0.240540 0.912924 0.056 Uiso 1 1 calc R U . . .
H11B H 0.462041 0.372981 0.903178 0.056 Uiso 1 1 calc R U . . .
C12A C 0.4544(5) 0.2464(12) 0.94820(12) 0.0475(13) Uani 1 1 d . . . . .
H12A H 0.512998 0.188757 0.962025 0.057 Uiso 1 1 calc R U . . .
H12B H 0.438910 0.383488 0.955256 0.057 Uiso 1 1 calc R U . . .
C13A C 0.3516(5) 0.1148(8) 0.94786(11) 0.0368(11) Uani 1 1 d . . . . .
C14A C 0.3833(5) -0.0510(8) 0.92450(11) 0.0371(12) Uani 1 1 d . . . . .
H14A H 0.446631 -0.120562 0.935208 0.044 Uiso 1 1 calc R U . . .
C15A C 0.2906(6) -0.2053(9) 0.92440(14) 0.0476(15) Uani 1 1 d . . . . .
H15A H 0.314912 -0.339087 0.918048 0.057 Uiso 1 1 calc R U . . .
H15B H 0.227904 -0.163142 0.910630 0.057 Uiso 1 1 calc R U . . .
C16A C 0.2626(6) -0.2031(9) 0.95961(15) 0.0492(15) Uani 1 1 d . . . . .
H16A H 0.183862 -0.185494 0.961174 0.059 Uiso 1 1 calc R U . . .
H16B H 0.284705 -0.330658 0.969686 0.059 Uiso 1 1 calc R U . . .
C17A C 0.3264(5) -0.0232(9) 0.97578(12) 0.0371(12) Uani 1 1 d . . . . .
H17A H 0.397220 -0.077880 0.984333 0.045 Uiso 1 1 calc R U . . .
C18A C 0.2480(5) 0.2369(9) 0.93709(12) 0.0419(12) Uani 1 1 d . . . . .
H18A H 0.184427 0.149983 0.937105 0.063 Uiso 1 1 calc R U . . .
H18B H 0.239395 0.348981 0.951236 0.063 Uiso 1 1 calc R U . . .
H18C H 0.255491 0.288140 0.916201 0.063 Uiso 1 1 calc R U . . .
C19A C 0.5833(6) 0.1057(11) 0.83795(13) 0.0530(16) Uani 1 1 d . . . . .
H19A H 0.592632 0.102171 0.815730 0.080 Uiso 1 1 calc R U . . .
H19B H 0.533945 0.214552 0.842526 0.080 Uiso 1 1 calc R U . . .
H19C H 0.653519 0.127814 0.849142 0.080 Uiso 1 1 calc R U . . .
C20A C 0.2700(5) 0.0708(9) 1.00352(12) 0.0414(13) Uani 1 1 d . . . . .
H20A H 0.198624 0.126585 0.995577 0.050 Uiso 1 1 calc R U . . .
C21A C 0.3379(6) 0.2427(12) 1.01898(13) 0.0518(15) Uani 1 1 d . . . . .
H21A H 0.350578 0.345613 1.003589 0.078 Uiso 1 1 calc R U . . .
H21B H 0.298597 0.301001 1.035648 0.078 Uiso 1 1 calc R U . . .
H21C H 0.407352 0.189859 1.027452 0.078 Uiso 1 1 calc R U . . .
C22A C 0.2492(5) -0.0925(10) 1.02739(14) 0.0452(14) Uani 1 1 d . . . . .
H22A H 0.310919 -0.159211 1.036513 0.054 Uiso 1 1 calc R U . . .
C23A C 0.1526(5) -0.1503(11) 1.03662(14) 0.0481(14) Uani 1 1 d . . . . .
H23A H 0.090565 -0.081565 1.028153 0.058 Uiso 1 1 calc R U . . .
C24A C 0.1345(6) -0.3188(11) 1.05981(15) 0.0534(16) Uani 1 1 d . . . . .
H24A H 0.207011 -0.376254 1.066273 0.064 Uiso 1 1 calc R U . . .
C25A C 0.0849(7) -0.2361(16) 1.08951(16) 0.0679(19) Uani 1 1 d . . . . .
H25A H 0.014463 -0.170685 1.083026 0.081 Uiso 1 1 calc R U . . .
C26A C 0.0615(10) -0.4064(19) 1.1128(2) 0.101(4) Uani 1 1 d . . . . .
H26A H 0.014349 -0.506738 1.102410 0.152 Uiso 1 1 calc R U . . .
H26B H 0.129698 -0.469207 1.120224 0.152 Uiso 1 1 calc R U . . .
H26C H 0.025723 -0.350172 1.130277 0.152 Uiso 1 1 calc R U . . .
C27A C 0.1593(9) -0.0758(16) 1.10540(18) 0.082(3) Uani 1 1 d . . . . .
H27A H 0.173240 0.029923 1.090571 0.122 Uiso 1 1 calc R U . . .
H27B H 0.123863 -0.018343 1.122880 0.122 Uiso 1 1 calc R U . . .
H27C H 0.227838 -0.137378 1.112827 0.122 Uiso 1 1 calc R U . . .
C28A C 0.0662(7) -0.4880(13) 1.0436(2) 0.067(2) Uani 1 1 d . . . . .
H28A H 0.054843 -0.595085 1.058408 0.100 Uiso 1 1 calc R U . . .
H28B H -0.003838 -0.434219 1.035780 0.100 Uiso 1 1 calc R U . . .
H28C H 0.104648 -0.541198 1.026365 0.100 Uiso 1 1 calc R U . . .
Br1B Br 0.75147(7) 0.63926(17) 0.25521(2) 0.0654(2) Uani 1 1 d . . . . .
O1B O 0.8221(4) 0.6547(6) 0.41672(9) 0.0437(9) Uani 1 1 d . . . . .
O2B O 0.7378(3) 0.3534(6) 0.40717(8) 0.0317(7) Uani 1 1 d . . . . .
O3B O 0.8159(3) 0.2988(5) 0.50748(8) 0.0274(7) Uani 1 1 d . . . . .
H3OB H 0.888695 0.323417 0.506207 0.041 Uiso 1 1 d R U . . .
O4B O 0.9698(3) -0.0649(6) 0.48563(9) 0.0395(9) Uani 1 1 d . . . . .
O5B O 0.5964(3) 0.0874(6) 0.54073(8) 0.0339(8) Uani 1 1 d . . . . .
C1'B C 0.7843(4) 0.5278(8) 0.39879(12) 0.0307(10) Uani 1 1 d . . . . .
C2'B C 0.7814(4) 0.5491(8) 0.36370(12) 0.0325(11) Uani 1 1 d . . . . .
C3'B C 0.7571(5) 0.3842(9) 0.34373(13) 0.0426(13) Uani 1 1 d . . . . .
H3'B H 0.744718 0.256108 0.352186 0.051 Uiso 1 1 calc R U . . .
C4'B C 0.7512(6) 0.4103(11) 0.31137(15) 0.0504(15) Uani 1 1 d . . . . .
H4'B H 0.736645 0.299911 0.298014 0.060 Uiso 1 1 calc R U . . .
C5'B C 0.7673(5) 0.6037(11) 0.29911(13) 0.0450(14) Uani 1 1 d . . . . .
C6'B C 0.7912(5) 0.7690(12) 0.31868(13) 0.0458(13) Uani 1 1 d . . . . .
H6'B H 0.801548 0.897915 0.310250 0.055 Uiso 1 1 calc R U . . .
C7'B C 0.7996(5) 0.7391(10) 0.35111(12) 0.0409(12) Uani 1 1 d . . . . .
H7'B H 0.817656 0.848206 0.364431 0.049 Uiso 1 1 calc R U . . .
C1B C 0.5983(4) 0.1872(8) 0.47892(11) 0.0287(10) Uani 1 1 d . . . . .
H1B1 H 0.601820 0.313163 0.490879 0.034 Uiso 1 1 calc R U . . .
H1B2 H 0.525882 0.127785 0.480853 0.034 Uiso 1 1 calc R U . . .
C2B C 0.6129(4) 0.2350(9) 0.44422(11) 0.0320(10) Uani 1 1 d . . . . .
H2B1 H 0.603093 0.111669 0.431755 0.038 Uiso 1 1 calc R U . . .
H2B2 H 0.557855 0.333278 0.436563 0.038 Uiso 1 1 calc R U . . .
C3B C 0.7266(4) 0.3200(7) 0.44087(12) 0.0299(10) Uani 1 1 d . . . . .
H3B H 0.734268 0.450145 0.452121 0.036 Uiso 1 1 calc R U . . .
C4B C 0.8166(4) 0.1755(8) 0.45299(11) 0.0282(9) Uani 1 1 d . . . . .
H4B1 H 0.888177 0.238625 0.451213 0.034 Uiso 1 1 calc R U . . .
H4B2 H 0.813862 0.051985 0.440417 0.034 Uiso 1 1 calc R U . . .
C5B C 0.8014(4) 0.1225(7) 0.48744(10) 0.0247(9) Uani 1 1 d . . . . .
C6B C 0.8889(4) -0.0289(7) 0.50004(12) 0.0280(10) Uani 1 1 d . . . . .
C7B C 0.8749(4) -0.1246(10) 0.53151(13) 0.0386(12) Uani 1 1 d . . . . .
H7B1 H 0.937011 -0.082243 0.545479 0.046 Uiso 1 1 calc R U . . .
H7B2 H 0.880982 -0.270963 0.528904 0.046 Uiso 1 1 calc R U . . .
C8B C 0.7692(4) -0.0839(7) 0.54873(11) 0.0282(10) Uani 1 1 d . . . . .
C9B C 0.6780(4) 0.0253(7) 0.52869(11) 0.0251(9) Uani 1 1 d . . . . .
C10B C 0.6860(4) 0.0405(7) 0.49283(10) 0.0244(9) Uani 1 1 d . . . . .
C11B C 0.7165(4) -0.2879(7) 0.56107(12) 0.0328(11) Uani 1 1 d . . . . .
H11C H 0.641646 -0.303596 0.551948 0.039 Uiso 1 1 calc R U . . .
H11D H 0.759377 -0.404808 0.555097 0.039 Uiso 1 1 calc R U . . .
C12B C 0.7165(4) -0.2738(8) 0.59734(12) 0.0337(11) Uani 1 1 d . . . . .
H12C H 0.647008 -0.219861 0.603733 0.040 Uiso 1 1 calc R U . . .
H12D H 0.729224 -0.406437 0.607002 0.040 Uiso 1 1 calc R U . . .
C13B C 0.8118(4) -0.1276(8) 0.60625(11) 0.0284(10) Uani 1 1 d . . . . .
C14B C 0.7923(4) 0.0312(7) 0.58025(11) 0.0277(10) Uani 1 1 d . . . . .
H14B H 0.721367 0.093467 0.584441 0.033 Uiso 1 1 calc R U . . .
C15B C 0.8766(5) 0.1980(8) 0.58785(14) 0.0383(12) Uani 1 1 d . . . . .
H15C H 0.851869 0.328350 0.579236 0.046 Uiso 1 1 calc R U . . .
H15D H 0.947683 0.164500 0.580046 0.046 Uiso 1 1 calc R U . . .
C16B C 0.8817(6) 0.1988(8) 0.62451(14) 0.0449(14) Uani 1 1 d . . . . .
H16C H 0.957418 0.184583 0.632979 0.054 Uiso 1 1 calc R U . . .
H16D H 0.852494 0.326021 0.632113 0.054 Uiso 1 1 calc R U . . .
C17B C 0.8113(5) 0.0168(9) 0.63501(12) 0.0361(11) Uani 1 1 d . . . . .
H17B H 0.735563 0.067068 0.635841 0.043 Uiso 1 1 calc R U . . .
C18B C 0.9229(4) -0.2377(9) 0.60618(12) 0.0341(10) Uani 1 1 d . . . . .
H18D H 0.928895 -0.334478 0.623135 0.051 Uiso 1 1 calc R U . . .
H18E H 0.927924 -0.307650 0.586503 0.051 Uiso 1 1 calc R U . . .
H18F H 0.981692 -0.140031 0.608855 0.051 Uiso 1 1 calc R U . . .
C19B C 0.6694(4) -0.1770(7) 0.47912(12) 0.0299(10) Uani 1 1 d . . . . .
H19D H 0.725679 -0.265612 0.488287 0.045 Uiso 1 1 calc R U . . .
H19E H 0.598178 -0.227248 0.483880 0.045 Uiso 1 1 calc R U . . .
H19F H 0.674191 -0.172801 0.456695 0.045 Uiso 1 1 calc R U . . .
C20B C 0.8461(5) -0.0644(10) 0.66792(12) 0.0422(13) Uani 1 1 d . . . . .
H20B H 0.923180 -0.109175 0.668240 0.051 Uiso 1 1 calc R U . . .
C21B C 0.7751(6) -0.2432(13) 0.67670(13) 0.0540(14) Uani 1 1 d . . . . .
H21D H 0.780809 -0.350422 0.661531 0.081 Uiso 1 1 calc R U . . .
H21E H 0.799986 -0.292297 0.697212 0.081 Uiso 1 1 calc R U . . .
H21F H 0.699632 -0.200090 0.676925 0.081 Uiso 1 1 calc R U . . .
C22B C 0.8368(5) 0.1030(11) 0.69179(14) 0.0490(15) Uani 1 1 d . . . . .
H22B H 0.769472 0.170714 0.691560 0.059 Uiso 1 1 calc R U . . .
C23B C 0.9144(5) 0.1643(11) 0.71314(14) 0.0483(14) Uani 1 1 d . . . . .
H23B H 0.983291 0.102566 0.713031 0.058 Uiso 1 1 calc R U . . .
C24B C 0.8991(6) 0.3253(13) 0.73736(16) 0.063(2) Uani 1 1 d . . . . .
H24B H 0.825205 0.382766 0.733032 0.075 Uiso 1 1 calc R U . . .
C25B C 0.9034(8) 0.2337(18) 0.77152(17) 0.081(3) Uani 1 1 d . . . . .
H25B H 0.976760 0.173727 0.775849 0.097 Uiso 1 1 calc R U . . .
C26B C 0.8203(12) 0.067(3) 0.7741(2) 0.124(5) Uani 1 1 d . . . . .
H26D H 0.834604 -0.039670 0.759486 0.186 Uiso 1 1 calc R U . . .
H26E H 0.825488 0.013426 0.795148 0.186 Uiso 1 1 calc R U . . .
H26F H 0.747544 0.120621 0.769358 0.186 Uiso 1 1 calc R U . . .
C27B C 0.895(2) 0.425(5) 0.7936(4) 0.285(19) Uani 1 1 d . . . . .
H27D H 0.952568 0.520191 0.789660 0.427 Uiso 1 1 calc R U . . .
H27E H 0.824473 0.489893 0.789472 0.427 Uiso 1 1 calc R U . . .
H27F H 0.902417 0.382698 0.815261 0.427 Uiso 1 1 calc R U . . .
C28B C 0.9810(8) 0.4975(14) 0.7343(2) 0.084(3) Uani 1 1 d . . . . .
H28D H 0.969844 0.599068 0.749989 0.127 Uiso 1 1 calc R U . . .
H28E H 1.054735 0.444980 0.737126 0.127 Uiso 1 1 calc R U . . .
H28F H 0.970147 0.557482 0.713710 0.127 Uiso 1 1 calc R U . . .
O2ET O 0.1988(5) -0.4881(9) 0.82202(14) 0.0716(15) Uani 1 1 d . . . . .
C1ET C 0.0636(15) -0.262(3) 0.8365(7) 0.243(14) Uani 1 1 d . . . . .
C2ET C 0.1089(13) -0.479(3) 0.8407(5) 0.159(7) Uani 1 1 d . . . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1A 0.0472(3) 0.0406(3) 0.0295(2) -0.0044(2) 0.0025(2) 0.0033(3)
O1A 0.097(3) 0.042(2) 0.0306(19) 0.002(2) -0.0007(19) 0.018(3)
O2A 0.088(3) 0.032(2) 0.0277(18) -0.0040(15) 0.0053(19) 0.006(2)
O3A 0.064(3) 0.034(2) 0.036(2) 0.0028(14) 0.0056(18) 0.0027(17)
O4A 0.085(3) 0.049(3) 0.0279(18) -0.0025(18) -0.0101(19) 0.020(2)
O5A 0.089(4) 0.094(4) 0.024(2) 0.003(2) -0.004(2) 0.039(3)
C1'A 0.051(3) 0.035(3) 0.039(3) -0.003(2) 0.002(2) 0.005(2)
C2'A 0.043(3) 0.032(3) 0.029(3) -0.004(2) 0.002(2) 0.003(2)
C3'A 0.059(4) 0.026(3) 0.036(3) -0.002(2) 0.008(2) 0.001(2)
C4'A 0.057(3) 0.028(3) 0.033(3) -0.001(2) 0.004(2) 0.002(2)
C5'A 0.034(3) 0.032(3) 0.034(3) -0.0017(19) 0.002(2) -0.0005(19)
C6'A 0.057(3) 0.028(3) 0.037(3) -0.005(2) 0.003(2) 0.007(3)
C7'A 0.061(4) 0.032(3) 0.030(3) 0.002(2) 0.003(2) 0.008(2)
C1A 0.067(4) 0.051(4) 0.032(3) -0.002(2) 0.001(3) 0.010(3)
C2A 0.073(4) 0.048(4) 0.041(3) -0.005(3) 0.008(3) 0.010(3)
C3A 0.071(4) 0.039(3) 0.025(2) -0.002(2) 0.005(2) 0.009(3)
C4A 0.069(4) 0.038(4) 0.032(3) -0.002(2) -0.001(3) 0.006(3)
C5A 0.069(4) 0.030(3) 0.025(3) 0.001(2) 0.003(2) 0.002(3)
C6A 0.056(4) 0.039(3) 0.027(3) 0.002(2) -0.001(2) 0.002(2)
C7A 0.077(4) 0.036(3) 0.028(3) -0.002(2) -0.003(3) 0.016(3)
C8A 0.065(4) 0.034(3) 0.026(2) -0.001(2) 0.000(2) 0.007(3)
C9A 0.068(4) 0.044(3) 0.027(3) 0.001(2) 0.000(3) 0.011(3)
C10A 0.066(4) 0.038(3) 0.023(2) 0.002(2) 0.000(2) 0.005(3)
C11A 0.066(4) 0.041(3) 0.033(3) -0.001(3) 0.008(2) -0.005(3)
C12A 0.063(4) 0.047(3) 0.033(3) -0.007(3) 0.007(2) -0.013(3)
C13A 0.056(3) 0.030(3) 0.025(2) -0.0032(19) 0.000(2) -0.002(2)
C14A 0.058(3) 0.029(3) 0.024(2) -0.0016(19) 0.001(2) 0.004(2)
C15A 0.072(4) 0.027(3) 0.044(3) -0.007(2) 0.002(3) -0.004(3)
C16A 0.073(4) 0.027(3) 0.049(3) 0.001(2) 0.013(3) -0.002(3)
C17A 0.046(3) 0.038(3) 0.027(2) 0.003(2) 0.001(2) 0.003(2)
C18A 0.067(4) 0.026(3) 0.033(3) -0.002(2) 0.002(2) 0.003(3)
C19A 0.080(5) 0.048(4) 0.031(3) 0.000(2) 0.002(3) -0.005(3)
C20A 0.049(3) 0.047(3) 0.028(2) -0.001(2) 0.001(2) 0.004(2)
C21A 0.067(4) 0.058(4) 0.030(3) -0.011(3) 0.004(2) -0.007(4)
C22A 0.044(3) 0.056(4) 0.036(3) 0.006(2) 0.005(2) 0.007(3)
C23A 0.047(3) 0.057(4) 0.040(3) 0.002(3) -0.001(3) 0.006(3)
C24A 0.051(4) 0.062(4) 0.047(3) 0.009(3) 0.005(3) -0.006(3)
C25A 0.083(5) 0.076(5) 0.047(3) 0.006(4) 0.014(3) -0.012(5)
C26A 0.128(9) 0.120(9) 0.059(5) 0.018(5) 0.027(5) -0.033(7)
C27A 0.105(7) 0.098(7) 0.042(4) -0.001(4) 0.000(4) -0.021(6)
C28A 0.062(5) 0.068(5) 0.070(5) 0.005(4) 0.006(4) -0.008(4)
Br1B 0.0699(5) 0.0964(6) 0.0291(3) 0.0133(3) -0.0032(3) -0.0215(4)
O1B 0.061(2) 0.037(2) 0.0341(19) -0.0021(17) 0.0074(17) -0.0160(19)
O2B 0.041(2) 0.0278(18) 0.0264(17) 0.0019(13) 0.0056(14) 0.0010(15)
O3B 0.0261(16) 0.0227(19) 0.0332(17) -0.0046(12) 0.0018(12) -0.0019(12)
O4B 0.0282(18) 0.046(2) 0.046(2) 0.0091(17) 0.0127(15) 0.0121(16)
O5B 0.0294(18) 0.043(2) 0.0301(17) 0.0025(14) 0.0054(13) 0.0091(15)
C1'B 0.030(2) 0.031(3) 0.031(2) 0.002(2) 0.0043(19) 0.002(2)
C2'B 0.029(2) 0.036(3) 0.033(3) 0.002(2) 0.0029(19) 0.001(2)
C3'B 0.057(4) 0.036(3) 0.035(3) 0.003(2) 0.005(2) -0.004(3)
C4'B 0.059(4) 0.054(4) 0.038(3) -0.004(3) 0.001(3) -0.010(3)
C5'B 0.037(3) 0.060(4) 0.038(3) 0.005(3) 0.002(2) -0.009(3)
C6'B 0.051(3) 0.045(3) 0.042(3) 0.009(3) 0.008(2) -0.005(3)
C7'B 0.050(3) 0.038(3) 0.035(3) 0.004(2) 0.003(2) -0.003(3)
C1B 0.022(2) 0.035(3) 0.029(2) 0.0011(18) 0.0024(17) 0.0023(18)
C2B 0.032(2) 0.037(3) 0.026(2) 0.001(2) -0.0012(17) 0.002(2)
C3B 0.036(3) 0.026(3) 0.028(2) -0.0006(17) 0.0058(19) 0.0013(18)
C4B 0.028(2) 0.027(2) 0.030(2) 0.0007(18) 0.0050(18) -0.0021(18)
C5B 0.026(2) 0.020(2) 0.028(2) -0.0019(17) 0.0014(16) 0.0038(17)
C6B 0.021(2) 0.025(2) 0.038(3) 0.0000(18) -0.0007(18) 0.0010(17)
C7B 0.034(3) 0.048(3) 0.035(3) 0.010(2) 0.008(2) 0.016(2)
C8B 0.028(2) 0.025(2) 0.032(2) 0.0020(18) 0.0037(19) 0.0059(18)
C9B 0.020(2) 0.023(2) 0.032(2) 0.0021(17) -0.0002(17) -0.0010(17)
C10B 0.024(2) 0.021(2) 0.029(2) -0.0017(17) 0.0033(17) -0.0007(17)
C11B 0.038(3) 0.021(3) 0.039(3) 0.0004(18) -0.004(2) -0.0005(18)
C12B 0.036(3) 0.029(3) 0.036(2) 0.006(2) -0.0002(19) -0.005(2)
C13B 0.027(2) 0.027(3) 0.031(2) 0.0029(18) -0.0019(18) -0.0017(19)
C14B 0.030(2) 0.025(2) 0.028(2) 0.0010(18) -0.0016(18) 0.0019(18)
C15B 0.042(3) 0.026(3) 0.046(3) 0.0086(19) -0.008(2) -0.0021(19)
C16B 0.057(4) 0.029(3) 0.046(3) -0.001(2) -0.016(3) -0.002(2)
C17B 0.040(3) 0.036(3) 0.030(3) 0.000(2) -0.007(2) 0.005(2)
C18B 0.035(2) 0.029(2) 0.038(2) 0.007(2) -0.0004(18) 0.002(2)
C19B 0.035(3) 0.024(2) 0.032(2) -0.0035(17) 0.0067(19) -0.0037(18)
C20B 0.043(3) 0.054(4) 0.028(3) 0.002(2) -0.008(2) 0.009(3)
C21B 0.066(4) 0.061(4) 0.034(3) 0.013(3) -0.004(2) 0.000(4)
C22B 0.046(3) 0.061(4) 0.040(3) -0.003(3) -0.002(2) 0.013(3)
C23B 0.049(3) 0.058(4) 0.037(3) -0.006(3) -0.007(2) 0.010(3)
C24B 0.055(4) 0.083(6) 0.048(4) -0.019(3) -0.013(3) 0.025(3)
C25B 0.078(5) 0.119(8) 0.043(4) -0.024(5) -0.008(3) 0.035(6)
C26B 0.135(11) 0.178(14) 0.060(6) 0.020(7) 0.009(6) -0.016(10)
C27B 0.27(3) 0.49(5) 0.099(11) -0.080(19) -0.003(14) 0.21(3)
C28B 0.087(6) 0.063(6) 0.100(7) -0.035(5) -0.017(5) 0.012(5)
O2ET 0.076(4) 0.053(3) 0.084(4) -0.013(3) -0.004(3) 0.010(3)
C1ET 0.126(13) 0.167(18) 0.43(4) -0.18(2) -0.011(17) 0.030(13)
C2ET 0.103(10) 0.136(13) 0.24(2) -0.083(13) 0.030(11) -0.022(9)

_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
Br1A C5'A 1.889(5) . ?
O1A C1'A 1.195(7) . ?
O2A C1'A 1.338(7) . ?
O2A C3A 1.455(6) . ?
O3A C5A 1.438(7) . ?
O3A H3OA 1.1050 . ?
O4A C6A 1.221(7) . ?
O5A C9A 1.213(7) . ?
C1'A C2'A 1.497(8) . ?
C2'A C3'A 1.385(8) . ?
C2'A C7'A 1.386(8) . ?
C3'A C4'A 1.381(8) . ?
C3'A H3'A 0.9300 . ?
C4'A C5'A 1.394(7) . ?
C4'A H4'A 0.9300 . ?
C5'A C6'A 1.369(8) . ?
C6'A C7'A 1.389(8) . ?
C6'A H6'A 0.9300 . ?
C7'A H7'A 0.9300 . ?
C1A C10A 1.534(9) . ?
C1A C2A 1.542(8) . ?
C1A H1A1 0.9700 . ?
C1A H1A2 0.9700 . ?
C2A C3A 1.509(10) . ?
C2A H2A1 0.9700 . ?
C2A H2A2 0.9700 . ?
C3A C4A 1.518(8) . ?
C3A H3A 0.9800 . ?
C4A C5A 1.515(7) . ?
C4A H4A1 0.9700 . ?
C4A H4A2 0.9700 . ?
C5A C6A 1.512(8) . ?
C5A C10A 1.549(9) . ?
C6A C7A 1.501(7) . ?
C7A C8A 1.548(8) . ?
C7A H7A1 0.9700 . ?
C7A H7A2 0.9700 . ?
C8A C14A 1.540(8) . ?
C8A C9A 1.543(9) . ?
C8A C11A 1.581(9) . ?
C9A C10A 1.533(7) . ?
C10A C19A 1.528(9) . ?
C11A C12A 1.552(7) . ?
C11A H11A 0.9700 . ?
C11A H11B 0.9700 . ?
C12A C13A 1.517(8) . ?
C12A H12A 0.9700 . ?
C12A H12B 0.9700 . ?
C13A C18A 1.536(8) . ?
C13A C17A 1.540(7) . ?
C13A C14A 1.539(7) . ?
C14A C15A 1.514(9) . ?
C14A H14A 0.9800 . ?
C15A C16A 1.558(8) . ?
C15A H15A 0.9700 . ?
C15A H15B 0.9700 . ?
C16A C17A 1.547(8) . ?
C16A H16A 0.9700 . ?
C16A H16B 0.9700 . ?
C17A C20A 1.532(7) . ?
C17A H17A 0.9800 . ?
C18A H18A 0.9600 . ?
C18A H18B 0.9600 . ?
C18A H18C 0.9600 . ?
C19A H19A 0.9600 . ?
C19A H19B 0.9600 . ?
C19A H19C 0.9600 . ?
C20A C22A 1.509(8) . ?
C20A C21A 1.521(9) . ?
C20A H20A 0.9800 . ?
C21A H21A 0.9600 . ?
C21A H21B 0.9600 . ?
C21A H21C 0.9600 . ?
C22A C23A 1.317(9) . ?
C22A H22A 0.9300 . ?
C23A C24A 1.507(9) . ?
C23A H23A 0.9300 . ?
C24A C28A 1.523(11) . ?
C24A C25A 1.535(10) . ?
C24A H24A 0.9800 . ?
C25A C27A 1.516(12) . ?
C25A C26A 1.532(13) . ?
C25A H25A 0.9800 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C28A H28A 0.9600 . ?
C28A H28B 0.9600 . ?
C28A H28C 0.9600 . ?
Br1B C5'B 1.879(6) . ?
O1B C1'B 1.200(6) . ?
O2B C1'B 1.335(6) . ?
O2B C3B 1.466(6) . ?
O3B C5B 1.441(5) . ?
O3B H3OB 0.9039 . ?
O4B C6B 1.215(6) . ?
O5B C9B 1.215(6) . ?
C1'B C2'B 1.497(7) . ?
C2'B C7'B 1.381(8) . ?
C2'B C3'B 1.395(8) . ?
C3'B C4'B 1.384(8) . ?
C3'B H3'B 0.9300 . ?
C4'B C5'B 1.390(10) . ?
C4'B H4'B 0.9300 . ?
C5'B C6'B 1.386(10) . ?
C6'B C7'B 1.391(8) . ?
C6'B H6'B 0.9300 . ?
C7'B H7'B 0.9300 . ?
C1B C10B 1.525(6) . ?
C1B C2B 1.531(6) . ?
C1B H1B1 0.9700 . ?
C1B H1B2 0.9700 . ?
C2B C3B 1.504(7) . ?
C2B H2B1 0.9700 . ?
C2B H2B2 0.9700 . ?
C3B C4B 1.512(7) . ?
C3B H3B 0.9800 . ?
C4B C5B 1.529(6) . ?
C4B H4B1 0.9700 . ?
C4B H4B2 0.9700 . ?
C5B C6B 1.526(6) . ?
C5B C10B 1.532(6) . ?
C6B C7B 1.499(7) . ?
C7B C8B 1.542(7) . ?
C7B H7B1 0.9700 . ?
C7B H7B2 0.9700 . ?
C8B C9B 1.531(6) . ?
C8B C14B 1.548(7) . ?
C8B C11B 1.587(7) . ?
C9B C10B 1.538(6) . ?
C10B C19B 1.549(6) . ?
C11B C12B 1.546(7) . ?
C11B H11C 0.9700 . ?
C11B H11D 0.9700 . ?
C12B C13B 1.532(7) . ?
C12B H12C 0.9700 . ?
C12B H12D 0.9700 . ?
C13B C18B 1.530(7) . ?
C13B C14B 1.526(6) . ?
C13B C17B 1.547(7) . ?
C14B C15B 1.519(7) . ?
C14B H14B 0.9800 . ?
C15B C16B 1.557(8) . ?
C15B H15C 0.9700 . ?
C15B H15D 0.9700 . ?
C16B C17B 1.551(8) . ?
C16B H16C 0.9700 . ?
C16B H16D 0.9700 . ?
C17B C20B 1.531(7) . ?
C17B H17B 0.9800 . ?
C18B H18D 0.9600 . ?
C18B H18E 0.9600 . ?
C18B H18F 0.9600 . ?
C19B H19D 0.9600 . ?
C19B H19E 0.9600 . ?
C19B H19F 0.9600 . ?
C20B C22B 1.505(9) . ?
C20B C21B 1.517(10) . ?
C20B H20B 0.9800 . ?
C21B H21D 0.9600 . ?
C21B H21E 0.9600 . ?
C21B H21F 0.9600 . ?
C22B C23B 1.327(9) . ?
C22B H22B 0.9300 . ?
C23B C24B 1.495(9) . ?
C23B H23B 0.9300 . ?
C24B C28B 1.515(14) . ?
C24B C25B 1.570(12) . ?
C24B H24B 0.9800 . ?
C25B C26B 1.496(18) . ?
C25B C27B 1.58(3) . ?
C25B H25B 0.9800 . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C27B H27D 0.9600 . ?
C27B H27E 0.9600 . ?
C27B H27F 0.9600 . ?
C28B H28D 0.9600 . ?
C28B H28E 0.9600 . ?
C28B H28F 0.9600 . ?
O2ET C2ET 1.392(17) . ?
C1ET C2ET 1.53(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1'A O2A C3A 116.0(4) . . ?
C5A O3A H3OA 104.9 . . ?
O1A C1'A O2A 123.5(5) . . ?
O1A C1'A C2'A 123.0(5) . . ?
O2A C1'A C2'A 113.5(5) . . ?
C3'A C2'A C7'A 119.4(5) . . ?
C3'A C2'A C1'A 123.9(5) . . ?
C7'A C2'A C1'A 116.7(5) . . ?
C4'A C3'A C2'A 120.7(5) . . ?
C4'A C3'A H3'A 119.6 . . ?
C2'A C3'A H3'A 119.6 . . ?
C3'A C4'A C5'A 119.0(5) . . ?
C3'A C4'A H4'A 120.5 . . ?
C5'A C4'A H4'A 120.5 . . ?
C6'A C5'A C4'A 120.9(5) . . ?
C6'A C5'A Br1A 118.7(4) . . ?
C4'A C5'A Br1A 120.4(4) . . ?
C5'A C6'A C7'A 119.6(5) . . ?
C5'A C6'A H6'A 120.2 . . ?
C7'A C6'A H6'A 120.2 . . ?
C2'A C7'A C6'A 120.3(5) . . ?
C2'A C7'A H7'A 119.8 . . ?
C6'A C7'A H7'A 119.8 . . ?
C10A C1A C2A 112.6(5) . . ?
C10A C1A H1A1 109.1 . . ?
C2A C1A H1A1 109.1 . . ?
C10A C1A H1A2 109.1 . . ?
C2A C1A H1A2 109.1 . . ?
H1A1 C1A H1A2 107.8 . . ?
C3A C2A C1A 110.3(5) . . ?
C3A C2A H2A1 109.6 . . ?
C1A C2A H2A1 109.6 . . ?
C3A C2A H2A2 109.6 . . ?
C1A C2A H2A2 109.6 . . ?
H2A1 C2A H2A2 108.1 . . ?
O2A C3A C2A 111.2(5) . . ?
O2A C3A C4A 106.1(4) . . ?
C2A C3A C4A 110.8(5) . . ?
O2A C3A H3A 109.6 . . ?
C2A C3A H3A 109.6 . . ?
C4A C3A H3A 109.6 . . ?
C5A C4A C3A 111.4(5) . . ?
C5A C4A H4A1 109.3 . . ?
C3A C4A H4A1 109.3 . . ?
C5A C4A H4A2 109.3 . . ?
C3A C4A H4A2 109.3 . . ?
H4A1 C4A H4A2 108.0 . . ?
O3A C5A C6A 106.3(5) . . ?
O3A C5A C4A 112.5(5) . . ?
C6A C5A C4A 111.9(5) . . ?
O3A C5A C10A 104.7(4) . . ?
C6A C5A C10A 108.0(5) . . ?
C4A C5A C10A 113.0(5) . . ?
O4A C6A C7A 120.6(5) . . ?
O4A C6A C5A 122.2(5) . . ?
C7A C6A C5A 117.1(5) . . ?
C6A C7A C8A 119.8(5) . . ?
C6A C7A H7A1 107.4 . . ?
C8A C7A H7A1 107.4 . . ?
C6A C7A H7A2 107.4 . . ?
C8A C7A H7A2 107.4 . . ?
H7A1 C7A H7A2 106.9 . . ?
C14A C8A C9A 109.3(5) . . ?
C14A C8A C7A 112.7(5) . . ?
C9A C8A C7A 113.8(4) . . ?
C14A C8A C11A 100.3(4) . . ?
C9A C8A C11A 108.1(5) . . ?
C7A C8A C11A 111.8(5) . . ?
O5A C9A C10A 120.4(6) . . ?
O5A C9A C8A 118.8(5) . . ?
C10A C9A C8A 120.6(5) . . ?
C19A C10A C9A 105.4(5) . . ?
C19A C10A C1A 112.0(6) . . ?
C9A C10A C1A 110.0(5) . . ?
C19A C10A C5A 112.2(5) . . ?
C9A C10A C5A 107.7(5) . . ?
C1A C10A C5A 109.4(5) . . ?
C12A C11A C8A 107.7(5) . . ?
C12A C11A H11A 110.2 . . ?
C8A C11A H11A 110.2 . . ?
C12A C11A H11B 110.2 . . ?
C8A C11A H11B 110.2 . . ?
H11A C11A H11B 108.5 . . ?
C13A C12A C11A 105.0(5) . . ?
C13A C12A H12A 110.8 . . ?
C11A C12A H12A 110.8 . . ?
C13A C12A H12B 110.8 . . ?
C11A C12A H12B 110.8 . . ?
H12A C12A H12B 108.8 . . ?
C12A C13A C18A 111.3(5) . . ?
C12A C13A C17A 122.2(5) . . ?
C18A C13A C17A 109.6(5) . . ?
C12A C13A C14A 99.6(5) . . ?
C18A C13A C14A 114.3(4) . . ?
C17A C13A C14A 98.9(4) . . ?
C15A C14A C13A 104.8(5) . . ?
C15A C14A C8A 128.8(5) . . ?
C13A C14A C8A 107.5(4) . . ?
C15A C14A H14A 104.5 . . ?
C13A C14A H14A 104.5 . . ?
C8A C14A H14A 104.5 . . ?
C14A C15A C16A 101.6(5) . . ?
C14A C15A H15A 111.5 . . ?
C16A C15A H15A 111.5 . . ?
C14A C15A H15B 111.5 . . ?
C16A C15A H15B 111.5 . . ?
H15A C15A H15B 109.3 . . ?
C17A C16A C15A 107.5(5) . . ?
C17A C16A H16A 110.2 . . ?
C15A C16A H16A 110.2 . . ?
C17A C16A H16B 110.2 . . ?
C15A C16A H16B 110.2 . . ?
H16A C16A H16B 108.5 . . ?
C13A C17A C20A 118.7(5) . . ?
C13A C17A C16A 102.9(4) . . ?
C20A C17A C16A 114.4(5) . . ?
C13A C17A H17A 106.7 . . ?
C20A C17A H17A 106.7 . . ?
C16A C17A H17A 106.7 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C10A C19A H19A 109.5 . . ?
C10A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C10A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C22A C20A C21A 110.2(5) . . ?
C22A C20A C17A 109.6(5) . . ?
C21A C20A C17A 112.0(5) . . ?
C22A C20A H20A 108.3 . . ?
C21A C20A H20A 108.3 . . ?
C17A C20A H20A 108.3 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C23A C22A C20A 126.6(6) . . ?
C23A C22A H22A 116.7 . . ?
C20A C22A H22A 116.7 . . ?
C22A C23A C24A 125.2(6) . . ?
C22A C23A H23A 117.4 . . ?
C24A C23A H23A 117.4 . . ?
C23A C24A C28A 109.6(6) . . ?
C23A C24A C25A 111.2(6) . . ?
C28A C24A C25A 113.5(6) . . ?
C23A C24A H24A 107.4 . . ?
C28A C24A H24A 107.4 . . ?
C25A C24A H24A 107.4 . . ?
C27A C25A C26A 110.4(7) . . ?
C27A C25A C24A 110.9(6) . . ?
C26A C25A C24A 112.0(8) . . ?
C27A C25A H25A 107.8 . . ?
C26A C25A H25A 107.8 . . ?
C24A C25A H25A 107.8 . . ?
C25A C26A H26A 109.5 . . ?
C25A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C25A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C25A C27A H27A 109.5 . . ?
C25A C27A H27B 109.5 . . ?
H27A C27A H27B 109.5 . . ?
C25A C27A H27C 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C24A C28A H28A 109.5 . . ?
C24A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C24A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C1'B O2B C3B 117.2(4) . . ?
C5B O3B H3OB 100.9 . . ?
O1B C1'B O2B 125.1(5) . . ?
O1B C1'B C2'B 123.6(5) . . ?
O2B C1'B C2'B 111.3(4) . . ?
C7'B C2'B C3'B 119.8(5) . . ?
C7'B C2'B C1'B 118.5(5) . . ?
C3'B C2'B C1'B 121.7(5) . . ?
C4'B C3'B C2'B 120.3(6) . . ?
C4'B C3'B H3'B 119.8 . . ?
C2'B C3'B H3'B 119.8 . . ?
C5'B C4'B C3'B 119.1(6) . . ?
C5'B C4'B H4'B 120.4 . . ?
C3'B C4'B H4'B 120.4 . . ?
C4'B C5'B C6'B 121.2(5) . . ?
C4'B C5'B Br1B 118.6(5) . . ?
C6'B C5'B Br1B 120.2(5) . . ?
C5'B C6'B C7'B 119.0(6) . . ?
C5'B C6'B H6'B 120.5 . . ?
C7'B C6'B H6'B 120.5 . . ?
C2'B C7'B C6'B 120.6(6) . . ?
C2'B C7'B H7'B 119.7 . . ?
C6'B C7'B H7'B 119.7 . . ?
C10B C1B C2B 112.4(4) . . ?
C10B C1B H1B1 109.1 . . ?
C2B C1B H1B1 109.1 . . ?
C10B C1B H1B2 109.1 . . ?
C2B C1B H1B2 109.1 . . ?
H1B1 C1B H1B2 107.9 . . ?
C3B C2B C1B 109.4(4) . . ?
C3B C2B H2B1 109.8 . . ?
C1B C2B H2B1 109.8 . . ?
C3B C2B H2B2 109.8 . . ?
C1B C2B H2B2 109.8 . . ?
H2B1 C2B H2B2 108.2 . . ?
O2B C3B C2B 107.0(4) . . ?
O2B C3B C4B 108.4(4) . . ?
C2B C3B C4B 112.5(4) . . ?
O2B C3B H3B 109.6 . . ?
C2B C3B H3B 109.6 . . ?
C4B C3B H3B 109.6 . . ?
C3B C4B C5B 109.8(4) . . ?
C3B C4B H4B1 109.7 . . ?
C5B C4B H4B1 109.7 . . ?
C3B C4B H4B2 109.7 . . ?
C5B C4B H4B2 109.7 . . ?
H4B1 C4B H4B2 108.2 . . ?
O3B C5B C4B 111.5(4) . . ?
O3B C5B C6B 105.0(3) . . ?
C4B C5B C6B 111.1(4) . . ?
O3B C5B C10B 105.7(3) . . ?
C4B C5B C10B 113.1(4) . . ?
C6B C5B C10B 110.0(4) . . ?
O4B C6B C7B 120.9(4) . . ?
O4B C6B C5B 121.1(4) . . ?
C7B C6B C5B 117.9(4) . . ?
C6B C7B C8B 120.0(4) . . ?
C6B C7B H7B1 107.3 . . ?
C8B C7B H7B1 107.3 . . ?
C6B C7B H7B2 107.3 . . ?
C8B C7B H7B2 107.3 . . ?
H7B1 C7B H7B2 106.9 . . ?
C9B C8B C7B 114.2(4) . . ?
C9B C8B C14B 109.7(4) . . ?
C7B C8B C14B 112.7(4) . . ?
C9B C8B C11B 106.6(4) . . ?
C7B C8B C11B 112.2(4) . . ?
C14B C8B C11B 100.3(4) . . ?
O5B C9B C8B 120.2(4) . . ?
O5B C9B C10B 120.2(4) . . ?
C8B C9B C10B 119.5(4) . . ?
C1B C10B C5B 110.1(4) . . ?
C1B C10B C9B 109.7(4) . . ?
C5B C10B C9B 106.8(4) . . ?
C1B C10B C19B 111.4(4) . . ?
C5B C10B C19B 111.3(4) . . ?
C9B C10B C19B 107.4(4) . . ?
C12B C11B C8B 107.8(4) . . ?
C12B C11B H11C 110.1 . . ?
C8B C11B H11C 110.1 . . ?
C12B C11B H11D 110.1 . . ?
C8B C11B H11D 110.1 . . ?
H11C C11B H11D 108.5 . . ?
C13B C12B C11B 103.6(4) . . ?
C13B C12B H12C 111.0 . . ?
C11B C12B H12C 111.0 . . ?
C13B C12B H12D 111.0 . . ?
C11B C12B H12D 111.0 . . ?
H12C C12B H12D 109.0 . . ?
C18B C13B C14B 114.6(4) . . ?
C18B C13B C12B 110.9(4) . . ?
C14B C13B C12B 99.7(4) . . ?
C18B C13B C17B 109.9(4) . . ?
C14B C13B C17B 98.5(4) . . ?
C12B C13B C17B 122.4(4) . . ?
C15B C14B C13B 105.5(4) . . ?
C15B C14B C8B 128.1(4) . . ?
C13B C14B C8B 107.8(4) . . ?
C15B C14B H14B 104.4 . . ?
C13B C14B H14B 104.4 . . ?
C8B C14B H14B 104.4 . . ?
C14B C15B C16B 101.4(4) . . ?
C14B C15B H15C 111.5 . . ?
C16B C15B H15C 111.5 . . ?
C14B C15B H15D 111.5 . . ?
C16B C15B H15D 111.5 . . ?
H15C C15B H15D 109.3 . . ?
C17B C16B C15B 107.4(4) . . ?
C17B C16B H16C 110.2 . . ?
C15B C16B H16C 110.2 . . ?
C17B C16B H16D 110.2 . . ?
C15B C16B H16D 110.2 . . ?
H16C C16B H16D 108.5 . . ?
C20B C17B C13B 119.7(5) . . ?
C20B C17B C16B 114.0(5) . . ?
C13B C17B C16B 102.3(4) . . ?
C20B C17B H17B 106.7 . . ?
C13B C17B H17B 106.7 . . ?
C16B C17B H17B 106.7 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
H18D C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C10B C19B H19D 109.5 . . ?
C10B C19B H19E 109.5 . . ?
H19D C19B H19E 109.5 . . ?
C10B C19B H19F 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C22B C20B C21B 109.2(5) . . ?
C22B C20B C17B 109.6(5) . . ?
C21B C20B C17B 111.5(5) . . ?
C22B C20B H20B 108.8 . . ?
C21B C20B H20B 108.8 . . ?
C17B C20B H20B 108.8 . . ?
C20B C21B H21D 109.5 . . ?
C20B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C20B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C23B C22B C20B 127.0(6) . . ?
C23B C22B H22B 116.5 . . ?
C20B C22B H22B 116.5 . . ?
C22B C23B C24B 124.8(6) . . ?
C22B C23B H23B 117.6 . . ?
C24B C23B H23B 117.6 . . ?
C23B C24B C28B 110.8(7) . . ?
C23B C24B C25B 111.7(7) . . ?
C28B C24B C25B 112.6(7) . . ?
C23B C24B H24B 107.2 . . ?
C28B C24B H24B 107.2 . . ?
C25B C24B H24B 107.2 . . ?
C26B C25B C27B 117.8(14) . . ?
C26B C25B C24B 111.5(7) . . ?
C27B C25B C24B 104.3(12) . . ?
C26B C25B H25B 107.6 . . ?
C27B C25B H25B 107.6 . . ?
C24B C25B H25B 107.6 . . ?
C25B C26B H26D 109.5 . . ?
C25B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C25B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C25B C27B H27D 109.5 . . ?
C25B C27B H27E 109.5 . . ?
H27D C27B H27E 109.5 . . ?
C25B C27B H27F 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C24B C28B H28D 109.5 . . ?
C24B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C24B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
O2ET C2ET C1ET 105.1(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3A O2A C1'A O1A 0.0(9) . . . . ?
C3A O2A C1'A C2'A 177.8(5) . . . . ?
O1A C1'A C2'A C3'A -174.8(6) . . . . ?
O2A C1'A C2'A C3'A 7.3(9) . . . . ?
O1A C1'A C2'A C7'A 4.4(9) . . . . ?
O2A C1'A C2'A C7'A -173.4(6) . . . . ?
C7'A C2'A C3'A C4'A -0.3(9) . . . . ?
C1'A C2'A C3'A C4'A 179.0(6) . . . . ?
C2'A C3'A C4'A C5'A -0.2(9) . . . . ?
C3'A C4'A C5'A C6'A 0.7(9) . . . . ?
C3'A C4'A C5'A Br1A -177.7(4) . . . . ?
C4'A C5'A C6'A C7'A -0.9(9) . . . . ?
Br1A C5'A C6'A C7'A 177.6(5) . . . . ?
C3'A C2'A C7'A C6'A 0.2(9) . . . . ?
C1'A C2'A C7'A C6'A -179.2(6) . . . . ?
C5'A C6'A C7'A C2'A 0.4(9) . . . . ?
C10A C1A C2A C3A -56.9(7) . . . . ?
C1'A O2A C3A C2A 84.9(7) . . . . ?
C1'A O2A C3A C4A -154.5(6) . . . . ?
C1A C2A C3A O2A 175.4(5) . . . . ?
C1A C2A C3A C4A 57.7(7) . . . . ?
O2A C3A C4A C5A -178.1(5) . . . . ?
C2A C3A C4A C5A -57.3(7) . . . . ?
C3A C4A C5A O3A -63.3(7) . . . . ?
C3A C4A C5A C6A 177.1(5) . . . . ?
C3A C4A C5A C10A 55.0(7) . . . . ?
O3A C5A C6A O4A -119.5(6) . . . . ?
C4A C5A C6A O4A 3.7(9) . . . . ?
C10A C5A C6A O4A 128.6(6) . . . . ?
O3A C5A C6A C7A 58.0(7) . . . . ?
C4A C5A C6A C7A -178.8(6) . . . . ?
C10A C5A C6A C7A -53.9(7) . . . . ?
O4A C6A C7A C8A -162.1(6) . . . . ?
C5A C6A C7A C8A 20.4(9) . . . . ?
C6A C7A C8A C14A -123.7(6) . . . . ?
C6A C7A C8A C9A 1.4(9) . . . . ?
C6A C7A C8A C11A 124.2(6) . . . . ?
C14A C8A C9A O5A -45.1(9) . . . . ?
C7A C8A C9A O5A -172.1(7) . . . . ?
C11A C8A C9A O5A 63.1(8) . . . . ?
C14A C8A C9A C10A 139.9(6) . . . . ?
C7A C8A C9A C10A 12.9(9) . . . . ?
C11A C8A C9A C10A -111.9(6) . . . . ?
O5A C9A C10A C19A -100.9(8) . . . . ?
C8A C9A C10A C19A 74.0(7) . . . . ?
O5A C9A C10A C1A 20.0(9) . . . . ?
C8A C9A C10A C1A -165.0(6) . . . . ?
O5A C9A C10A C5A 139.2(7) . . . . ?
C8A C9A C10A C5A -45.9(8) . . . . ?
C2A C1A C10A C19A -72.0(7) . . . . ?
C2A C1A C10A C9A 171.1(6) . . . . ?
C2A C1A C10A C5A 53.0(7) . . . . ?
O3A C5A C10A C19A -164.5(5) . . . . ?
C6A C5A C10A C19A -51.5(6) . . . . ?
C4A C5A C10A C19A 72.8(6) . . . . ?
O3A C5A C10A C9A -49.0(6) . . . . ?
C6A C5A C10A C9A 64.0(6) . . . . ?
C4A C5A C10A C9A -171.7(5) . . . . ?
O3A C5A C10A C1A 70.6(5) . . . . ?
C6A C5A C10A C1A -176.4(4) . . . . ?
C4A C5A C10A C1A -52.1(6) . . . . ?
C14A C8A C11A C12A -6.9(6) . . . . ?
C9A C8A C11A C12A -121.2(5) . . . . ?
C7A C8A C11A C12A 112.8(6) . . . . ?
C8A C11A C12A C13A -20.6(7) . . . . ?
C11A C12A C13A C18A -82.1(6) . . . . ?
C11A C12A C13A C17A 145.8(5) . . . . ?
C11A C12A C13A C14A 38.8(6) . . . . ?
C12A C13A C14A C15A 174.8(5) . . . . ?
C18A C13A C14A C15A -66.4(6) . . . . ?
C17A C13A C14A C15A 49.9(5) . . . . ?
C12A C13A C14A C8A -45.5(6) . . . . ?
C18A C13A C14A C8A 73.2(6) . . . . ?
C17A C13A C14A C8A -170.5(5) . . . . ?
C9A C8A C14A C15A -87.7(7) . . . . ?
C7A C8A C14A C15A 39.9(8) . . . . ?
C11A C8A C14A C15A 158.9(6) . . . . ?
C9A C8A C14A C13A 145.6(5) . . . . ?
C7A C8A C14A C13A -86.8(6) . . . . ?
C11A C8A C14A C13A 32.2(6) . . . . ?
C13A C14A C15A C16A -36.8(6) . . . . ?
C8A C14A C15A C16A -164.4(6) . . . . ?
C14A C15A C16A C17A 9.6(6) . . . . ?
C12A C13A C17A C20A 83.6(7) . . . . ?
C18A C13A C17A C20A -49.2(7) . . . . ?
C14A C13A C17A C20A -169.0(5) . . . . ?
C12A C13A C17A C16A -148.9(6) . . . . ?
C18A C13A C17A C16A 78.3(5) . . . . ?
C14A C13A C17A C16A -41.5(5) . . . . ?
C15A C16A C17A C13A 20.5(6) . . . . ?
C15A C16A C17A C20A 150.7(5) . . . . ?
C13A C17A C20A C22A 177.7(5) . . . . ?
C16A C17A C20A C22A 55.8(6) . . . . ?
C13A C17A C20A C21A -59.7(7) . . . . ?
C16A C17A C20A C21A 178.4(5) . . . . ?
C21A C20A C22A C23A 117.4(7) . . . . ?
C17A C20A C22A C23A -118.9(7) . . . . ?
C20A C22A C23A C24A 178.0(6) . . . . ?
C22A C23A C24A C28A -117.0(8) . . . . ?
C22A C23A C24A C25A 116.6(8) . . . . ?
C23A C24A C25A C27A -58.6(9) . . . . ?
C28A C24A C25A C27A 177.3(7) . . . . ?
C23A C24A C25A C26A 177.6(7) . . . . ?
C28A C24A C25A C26A 53.5(10) . . . . ?
C3B O2B C1'B O1B 3.7(7) . . . . ?
C3B O2B C1'B C2'B -175.0(4) . . . . ?
O1B C1'B C2'B C7'B -15.0(8) . . . . ?
O2B C1'B C2'B C7'B 163.7(5) . . . . ?
O1B C1'B C2'B C3'B 167.3(6) . . . . ?
O2B C1'B C2'B C3'B -14.0(7) . . . . ?
C7'B C2'B C3'B C4'B 0.0(9) . . . . ?
C1'B C2'B C3'B C4'B 177.7(6) . . . . ?
C2'B C3'B C4'B C5'B -1.5(10) . . . . ?
C3'B C4'B C5'B C6'B 1.3(10) . . . . ?
C3'B C4'B C5'B Br1B -176.7(5) . . . . ?
C4'B C5'B C6'B C7'B 0.3(9) . . . . ?
Br1B C5'B C6'B C7'B 178.3(4) . . . . ?
C3'B C2'B C7'B C6'B 1.6(9) . . . . ?
C1'B C2'B C7'B C6'B -176.2(5) . . . . ?
C5'B C6'B C7'B C2'B -1.8(9) . . . . ?
C10B C1B C2B C3B -56.8(6) . . . . ?
C1'B O2B C3B C2B 136.4(4) . . . . ?
C1'B O2B C3B C4B -102.0(5) . . . . ?
C1B C2B C3B O2B 177.3(4) . . . . ?
C1B C2B C3B C4B 58.3(6) . . . . ?
O2B C3B C4B C5B -175.1(4) . . . . ?
C2B C3B C4B C5B -56.9(5) . . . . ?
C3B C4B C5B O3B -65.1(5) . . . . ?
C3B C4B C5B C6B 178.1(4) . . . . ?
C3B C4B C5B C10B 53.9(5) . . . . ?
O3B C5B C6B O4B -107.5(5) . . . . ?
C4B C5B C6B O4B 13.2(6) . . . . ?
C10B C5B C6B O4B 139.2(5) . . . . ?
O3B C5B C6B C7B 69.6(5) . . . . ?
C4B C5B C6B C7B -169.7(5) . . . . ?
C10B C5B C6B C7B -43.7(6) . . . . ?
O4B C6B C7B C8B -177.4(5) . . . . ?
C5B C6B C7B C8B 5.5(8) . . . . ?
C6B C7B C8B C9B 10.0(7) . . . . ?
C6B C7B C8B C14B -116.1(6) . . . . ?
C6B C7B C8B C11B 131.5(5) . . . . ?
C7B C8B C9B O5B -171.1(5) . . . . ?
C14B C8B C9B O5B -43.4(6) . . . . ?
C11B C8B C9B O5B 64.4(6) . . . . ?
C7B C8B C9B C10B 13.8(6) . . . . ?
C14B C8B C9B C10B 141.5(4) . . . . ?
C11B C8B C9B C10B -110.7(4) . . . . ?
C2B C1B C10B C5B 53.9(5) . . . . ?
C2B C1B C10B C9B 171.1(4) . . . . ?
C2B C1B C10B C19B -70.1(5) . . . . ?
O3B C5B C10B C1B 69.7(4) . . . . ?
C4B C5B C10B C1B -52.6(5) . . . . ?
C6B C5B C10B C1B -177.4(4) . . . . ?
O3B C5B C10B C9B -49.4(4) . . . . ?
C4B C5B C10B C9B -171.7(4) . . . . ?
C6B C5B C10B C9B 63.5(5) . . . . ?
O3B C5B C10B C19B -166.3(4) . . . . ?
C4B C5B C10B C19B 71.4(5) . . . . ?
C6B C5B C10B C19B -53.4(5) . . . . ?
O5B C9B C10B C1B 15.1(6) . . . . ?
C8B C9B C10B C1B -169.8(4) . . . . ?
O5B C9B C10B C5B 134.4(5) . . . . ?
C8B C9B C10B C5B -50.5(5) . . . . ?
O5B C9B C10B C19B -106.0(5) . . . . ?
C8B C9B C10B C19B 69.1(5) . . . . ?
C9B C8B C11B C12B -115.5(4) . . . . ?
C7B C8B C11B C12B 118.7(5) . . . . ?
C14B C8B C11B C12B -1.2(5) . . . . ?
C8B C11B C12B C13B -25.9(5) . . . . ?
C11B C12B C13B C18B -79.1(5) . . . . ?
C11B C12B C13B C14B 42.0(5) . . . . ?
C11B C12B C13B C17B 148.6(4) . . . . ?
C18B C13B C14B C15B -66.3(5) . . . . ?
C12B C13B C14B C15B 175.3(4) . . . . ?
C17B C13B C14B C15B 50.2(5) . . . . ?
C18B C13B C14B C8B 73.3(5) . . . . ?
C12B C13B C14B C8B -45.1(5) . . . . ?
C17B C13B C14B C8B -170.3(4) . . . . ?
C9B C8B C14B C15B -92.0(6) . . . . ?
C7B C8B C14B C15B 36.5(7) . . . . ?
C11B C8B C14B C15B 156.0(5) . . . . ?
C9B C8B C14B C13B 140.6(4) . . . . ?
C7B C8B C14B C13B -90.9(5) . . . . ?
C11B C8B C14B C13B 28.6(5) . . . . ?
C13B C14B C15B C16B -35.4(5) . . . . ?
C8B C14B C15B C16B -163.7(5) . . . . ?
C14B C15B C16B C17B 6.7(6) . . . . ?
C18B C13B C17B C20B -50.4(6) . . . . ?
C14B C13B C17B C20B -170.4(5) . . . . ?
C12B C13B C17B C20B 82.3(6) . . . . ?
C18B C13B C17B C16B 76.7(5) . . . . ?
C14B C13B C17B C16B -43.4(5) . . . . ?
C12B C13B C17B C16B -150.6(5) . . . . ?
C15B C16B C17B C20B 154.0(5) . . . . ?
C15B C16B C17B C13B 23.4(5) . . . . ?
C13B C17B C20B C22B -179.0(5) . . . . ?
C16B C17B C20B C22B 59.5(7) . . . . ?
C13B C17B C20B C21B -58.0(7) . . . . ?
C16B C17B C20B C21B -179.5(5) . . . . ?
C21B C20B C22B C23B 109.9(8) . . . . ?
C17B C20B C22B C23B -127.6(7) . . . . ?
C20B C22B C23B C24B -177.0(7) . . . . ?
C22B C23B C24B C28B -121.7(8) . . . . ?
C22B C23B C24B C25B 112.0(8) . . . . ?
C23B C24B C25B C26B -55.8(10) . . . . ?
C28B C24B C25B C26B 178.8(9) . . . . ?
C23B C24B C25B C27B 176.0(11) . . . . ?
C28B C24B C25B C27B 50.6(13) . . . . ?

_refine_diff_density_max         1.241
_refine_diff_density_min         -0.583
_refine_diff_density_rms         0.063

_shelx_res_file                  
;
TITL SIR97 run in space group P 21
    shelx.res
    created by SHELXL-2018/3 at 16:46:26 on 03-Mar-2020
CELL  1.54184  12.1436   6.5584  42.5455   90.000   93.767   90.000
ZERR     2.00   0.0001   0.0001   0.0004    0.000    0.001    0.000
LATT  -1
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    O    BR
UNIT  144 200 22 4
MERG   2
FMAP   2
PLAN   20
SIZE     0.049   0.081   0.265
ACTA
BOND   $H
CONF
L.S.  10
WGHT    0.057700    3.746500
FVAR       3.24454
BR1A  4    0.498652    9.258000    0.606688    11.00000    0.04724    0.04058 =
         0.02953   -0.00441    0.00250    0.00332
O1A   3    0.537323   -0.730155    0.767326    11.00000    0.09701    0.04214 =
         0.03064    0.00192   -0.00067    0.01806
O2A   3    0.493645   -0.403074    0.758968    11.00000    0.08751    0.03186 =
         0.02772   -0.00398    0.00529    0.00590
O3A   3    0.374207   -0.298031    0.850632    11.00000    0.06447    0.03393 =
         0.03560    0.00282    0.00565    0.00268
AFIX   3
H3OA  2    0.300905   -0.352506    0.836289    11.00000   -1.50000
AFIX   0
O4A   3    0.296113    0.134636    0.815800    11.00000    0.08451    0.04880 =
         0.02792   -0.00253   -0.01011    0.02044
O5A   3    0.591252   -0.152223    0.902405    11.00000    0.08939    0.09408 =
         0.02354    0.00299   -0.00379    0.03949
C1'A  1    0.516184   -0.592330    0.749563    11.00000    0.05068    0.03488 =
         0.03871   -0.00285    0.00227    0.00470
C2'A  1    0.508289   -0.617322    0.714504    11.00000    0.04313    0.03198 =
         0.02924   -0.00441    0.00193    0.00255
C3'A  1    0.492322   -0.457245    0.693482    11.00000    0.05934    0.02608 =
         0.03628   -0.00205    0.00752    0.00096
AFIX  43
H3'A  2    0.484740   -0.325315    0.701057    11.00000   -1.20000
AFIX   0
C4'A  1    0.487527   -0.491328    0.661381    11.00000    0.05679    0.02776 =
         0.03269   -0.00059    0.00398    0.00175
AFIX  43
H4'A  2    0.476586   -0.383490    0.647328    11.00000   -1.20000
AFIX   0
C5'A  1    0.499341   -0.689866    0.650365    11.00000    0.03386    0.03202 =
         0.03369   -0.00175    0.00190   -0.00052
C6'A  1    0.514230   -0.849784    0.670884    11.00000    0.05745    0.02843 =
         0.03701   -0.00457    0.00348    0.00722
AFIX  43
H6'A  2    0.521046   -0.981831    0.663285    11.00000   -1.20000
AFIX   0
C7'A  1    0.519101   -0.813745    0.703112    11.00000    0.06099    0.03161 =
         0.02979    0.00235    0.00325    0.00775
AFIX  43
H7'A  2    0.529668   -0.921953    0.717113    11.00000   -1.20000
AFIX   0
C1A   1    0.610817   -0.277355    0.841736    11.00000    0.06662    0.05081 =
         0.03207   -0.00229    0.00091    0.01045
AFIX  23
H1A1  2    0.586456   -0.396399    0.852895    11.00000   -1.20000
H1A2  2    0.685389   -0.245678    0.849833    11.00000   -1.20000
AFIX   0
C2A   1    0.611641   -0.327790    0.806358    11.00000    0.07313    0.04780 =
         0.04123   -0.00549    0.00756    0.01001
AFIX  23
H2A1  2    0.642113   -0.213736    0.795295    11.00000   -1.20000
H2A2  2    0.658029   -0.445854    0.803483    11.00000   -1.20000
AFIX   0
C3A   1    0.496000   -0.371076    0.792851    11.00000    0.07061    0.03866 =
         0.02520   -0.00170    0.00518    0.00936
AFIX  13
H3A   2    0.467201   -0.492287    0.802997    11.00000   -1.20000
AFIX   0
C4A   1    0.420670   -0.190815    0.797796    11.00000    0.06890    0.03770 =
         0.03180   -0.00173   -0.00073    0.00642
AFIX  23
H4A1  2    0.445983   -0.074008    0.786286    11.00000   -1.20000
H4A2  2    0.346458   -0.223529    0.789503    11.00000   -1.20000
AFIX   0
C5A   1    0.418688   -0.136785    0.832379    11.00000    0.06944    0.03037 =
         0.02526    0.00078    0.00275    0.00184
C6A   1    0.348470    0.049261    0.837455    11.00000    0.05621    0.03853 =
         0.02691    0.00231   -0.00128    0.00180
C7A   1    0.341535    0.121408    0.870758    11.00000    0.07653    0.03649 =
         0.02822   -0.00153   -0.00285    0.01581
AFIX  23
H7A1  2    0.271009    0.076656    0.877727    11.00000   -1.20000
H7A2  2    0.339886    0.269252    0.870302    11.00000   -1.20000
AFIX   0
C8A   1    0.431400    0.057232    0.896349    11.00000    0.06538    0.03408 =
         0.02598   -0.00074   -0.00031    0.00654
C9A   1    0.523550   -0.075847    0.883748    11.00000    0.06843    0.04408 =
         0.02701    0.00112   -0.00022    0.01143
C10A  1    0.535169   -0.096968    0.848244    11.00000    0.06616    0.03784 =
         0.02263    0.00171    0.00013    0.00508
C11A  1    0.487284    0.248169    0.913548    11.00000    0.06623    0.04138 =
         0.03284   -0.00103    0.00793   -0.00520
AFIX  23
H11A  2    0.566881    0.240540    0.912924    11.00000   -1.20000
H11B  2    0.462041    0.372981    0.903178    11.00000   -1.20000
AFIX   0
C12A  1    0.454380    0.246432    0.948196    11.00000    0.06286    0.04676 =
         0.03321   -0.00718    0.00653   -0.01272
AFIX  23
H12A  2    0.512998    0.188757    0.962025    11.00000   -1.20000
H12B  2    0.438910    0.383488    0.955256    11.00000   -1.20000
AFIX   0
C13A  1    0.351609    0.114800    0.947857    11.00000    0.05551    0.02989 =
         0.02451   -0.00322   -0.00038   -0.00223
C14A  1    0.383347   -0.050996    0.924497    11.00000    0.05784    0.02905 =
         0.02413   -0.00164    0.00145    0.00425
AFIX  13
H14A  2    0.446631   -0.120562    0.935208    11.00000   -1.20000
AFIX   0
C15A  1    0.290622   -0.205255    0.924399    11.00000    0.07211    0.02685 =
         0.04374   -0.00664    0.00247   -0.00398
AFIX  23
H15A  2    0.314912   -0.339087    0.918048    11.00000   -1.20000
H15B  2    0.227904   -0.163142    0.910630    11.00000   -1.20000
AFIX   0
C16A  1    0.262624   -0.203060    0.959609    11.00000    0.07320    0.02699 =
         0.04859    0.00137    0.01331   -0.00161
AFIX  23
H16A  2    0.183862   -0.185494    0.961174    11.00000   -1.20000
H16B  2    0.284705   -0.330658    0.969686    11.00000   -1.20000
AFIX   0
C17A  1    0.326366   -0.023157    0.975780    11.00000    0.04597    0.03832 =
         0.02698    0.00274    0.00122    0.00346
AFIX  13
H17A  2    0.397220   -0.077880    0.984333    11.00000   -1.20000
AFIX   0
C18A  1    0.248024    0.236919    0.937091    11.00000    0.06650    0.02573 =
         0.03339   -0.00162    0.00235    0.00306
AFIX  33
H18A  2    0.184427    0.149983    0.937105    11.00000   -1.50000
H18B  2    0.239395    0.348981    0.951236    11.00000   -1.50000
H18C  2    0.255491    0.288140    0.916201    11.00000   -1.50000
AFIX   0
C19A  1    0.583286    0.105721    0.837955    11.00000    0.08016    0.04789 =
         0.03082   -0.00022    0.00154   -0.00515
AFIX  33
H19A  2    0.592632    0.102171    0.815730    11.00000   -1.50000
H19B  2    0.533945    0.214552    0.842526    11.00000   -1.50000
H19C  2    0.653519    0.127814    0.849142    11.00000   -1.50000
AFIX   0
C20A  1    0.269973    0.070776    1.003519    11.00000    0.04878    0.04747 =
         0.02772   -0.00077    0.00053    0.00414
AFIX  13
H20A  2    0.198624    0.126585    0.995577    11.00000   -1.20000
AFIX   0
C21A  1    0.337883    0.242652    1.018977    11.00000    0.06681    0.05820 =
         0.03045   -0.01098    0.00443   -0.00685
AFIX  33
H21A  2    0.350578    0.345613    1.003589    11.00000   -1.50000
H21B  2    0.298597    0.301001    1.035648    11.00000   -1.50000
H21C  2    0.407352    0.189859    1.027452    11.00000   -1.50000
AFIX   0
C22A  1    0.249228   -0.092535    1.027390    11.00000    0.04395    0.05571 =
         0.03626    0.00561    0.00518    0.00661
AFIX  43
H22A  2    0.310919   -0.159211    1.036513    11.00000   -1.20000
AFIX   0
C23A  1    0.152606   -0.150281    1.036623    11.00000    0.04698    0.05661 =
         0.04017    0.00169   -0.00052    0.00592
AFIX  43
H23A  2    0.090565   -0.081565    1.028153    11.00000   -1.20000
AFIX   0
C24A  1    0.134543   -0.318770    1.059811    11.00000    0.05120    0.06194 =
         0.04721    0.00928    0.00509   -0.00592
AFIX  13
H24A  2    0.207011   -0.376254    1.066273    11.00000   -1.20000
AFIX   0
C25A  1    0.084888   -0.236064    1.089513    11.00000    0.08274    0.07558 =
         0.04662    0.00556    0.01422   -0.01245
AFIX  13
H25A  2    0.014463   -0.170685    1.083026    11.00000   -1.20000
AFIX   0
C26A  1    0.061480   -0.406443    1.112777    11.00000    0.12838    0.11998 =
         0.05862    0.01839    0.02676   -0.03264
AFIX  33
H26A  2    0.014349   -0.506738    1.102410    11.00000   -1.50000
H26B  2    0.129698   -0.469207    1.120224    11.00000   -1.50000
H26C  2    0.025723   -0.350172    1.130277    11.00000   -1.50000
AFIX   0
C27A  1    0.159277   -0.075769    1.105404    11.00000    0.10473    0.09810 =
         0.04154   -0.00105    0.00010   -0.02102
AFIX  33
H27A  2    0.173240    0.029923    1.090571    11.00000   -1.50000
H27B  2    0.123863   -0.018343    1.122880    11.00000   -1.50000
H27C  2    0.227838   -0.137378    1.112827    11.00000   -1.50000
AFIX   0
C28A  1    0.066234   -0.487958    1.043592    11.00000    0.06243    0.06821 =
         0.07036    0.00497    0.00571   -0.00836
AFIX  33
H28A  2    0.054843   -0.595085    1.058408    11.00000   -1.50000
H28B  2   -0.003838   -0.434219    1.035780    11.00000   -1.50000
H28C  2    0.104648   -0.541198    1.026365    11.00000   -1.50000
AFIX   0
BR1B  4    0.751468    0.639257    0.255211    11.00000    0.06994    0.09636 =
         0.02907    0.01331   -0.00317   -0.02154
O1B   3    0.822062    0.654711    0.416724    11.00000    0.06083    0.03670 =
         0.03407   -0.00214    0.00742   -0.01595
O2B   3    0.737812    0.353363    0.407168    11.00000    0.04121    0.02783 =
         0.02640    0.00193    0.00563    0.00097
O3B   3    0.815885    0.298840    0.507484    11.00000    0.02614    0.02275 =
         0.03322   -0.00460    0.00177   -0.00192
AFIX   3
H3OB  2    0.888695    0.323417    0.506207    11.00000   -1.50000
AFIX   0
O4B   3    0.969806   -0.064926    0.485633    11.00000    0.02818    0.04575 =
         0.04596    0.00907    0.01272    0.01211
O5B   3    0.596370    0.087432    0.540732    11.00000    0.02944    0.04271 =
         0.03013    0.00247    0.00541    0.00910
C1'B  1    0.784284    0.527828    0.398790    11.00000    0.03005    0.03098 =
         0.03148    0.00154    0.00432    0.00212
C2'B  1    0.781355    0.549051    0.363700    11.00000    0.02859    0.03641 =
         0.03271    0.00233    0.00292    0.00115
C3'B  1    0.757051    0.384208    0.343726    11.00000    0.05727    0.03571 =
         0.03510    0.00269    0.00472   -0.00433
AFIX  43
H3'B  2    0.744718    0.256108    0.352186    11.00000   -1.20000
AFIX   0
C4'B  1    0.751189    0.410289    0.311369    11.00000    0.05929    0.05406 =
         0.03753   -0.00392    0.00145   -0.01001
AFIX  43
H4'B  2    0.736645    0.299911    0.298014    11.00000   -1.20000
AFIX   0
C5'B  1    0.767334    0.603667    0.299107    11.00000    0.03681    0.06014 =
         0.03786    0.00451    0.00184   -0.00914
C6'B  1    0.791250    0.769002    0.318678    11.00000    0.05108    0.04480 =
         0.04223    0.00862    0.00809   -0.00451
AFIX  43
H6'B  2    0.801548    0.897915    0.310250    11.00000   -1.20000
AFIX   0
C7'B  1    0.799606    0.739130    0.351106    11.00000    0.05035    0.03758 =
         0.03478    0.00401    0.00317   -0.00281
AFIX  43
H7'B  2    0.817656    0.848206    0.364431    11.00000   -1.20000
AFIX   0
C1B   1    0.598280    0.187162    0.478916    11.00000    0.02192    0.03519 =
         0.02909    0.00109    0.00240    0.00225
AFIX  23
H1B1  2    0.601820    0.313163    0.490879    11.00000   -1.20000
H1B2  2    0.525882    0.127785    0.480853    11.00000   -1.20000
AFIX   0
C2B   1    0.612948    0.234951    0.444218    11.00000    0.03228    0.03700 =
         0.02639    0.00083   -0.00120    0.00177
AFIX  23
H2B1  2    0.603093    0.111669    0.431755    11.00000   -1.20000
H2B2  2    0.557855    0.333278    0.436563    11.00000   -1.20000
AFIX   0
C3B   1    0.726560    0.320004    0.440873    11.00000    0.03614    0.02578 =
         0.02821   -0.00057    0.00578    0.00133
AFIX  13
H3B   2    0.734268    0.450145    0.452121    11.00000   -1.20000
AFIX   0
C4B   1    0.816629    0.175461    0.452995    11.00000    0.02850    0.02683 =
         0.02957    0.00067    0.00498   -0.00210
AFIX  23
H4B1  2    0.888177    0.238625    0.451213    11.00000   -1.20000
H4B2  2    0.813862    0.051985    0.440417    11.00000   -1.20000
AFIX   0
C5B   1    0.801409    0.122507    0.487444    11.00000    0.02616    0.01996 =
         0.02794   -0.00192    0.00138    0.00382
C6B   1    0.888917   -0.028941    0.500038    11.00000    0.02123    0.02474 =
         0.03758   -0.00002   -0.00069    0.00102
C7B   1    0.874854   -0.124557    0.531512    11.00000    0.03383    0.04762 =
         0.03529    0.01023    0.00834    0.01562
AFIX  23
H7B1  2    0.937011   -0.082243    0.545479    11.00000   -1.20000
H7B2  2    0.880982   -0.270963    0.528904    11.00000   -1.20000
AFIX   0
C8B   1    0.769178   -0.083922    0.548731    11.00000    0.02817    0.02476 =
         0.03190    0.00199    0.00365    0.00585
C9B   1    0.677967    0.025323    0.528691    11.00000    0.01972    0.02328 =
         0.03197    0.00211   -0.00018   -0.00096
C10B  1    0.685995    0.040536    0.492834    11.00000    0.02373    0.02080 =
         0.02888   -0.00173    0.00331   -0.00066
C11B  1    0.716486   -0.287935    0.561075    11.00000    0.03805    0.02093 =
         0.03856    0.00041   -0.00398   -0.00046
AFIX  23
H11C  2    0.641646   -0.303596    0.551948    11.00000   -1.20000
H11D  2    0.759377   -0.404808    0.555097    11.00000   -1.20000
AFIX   0
C12B  1    0.716460   -0.273848    0.597336    11.00000    0.03637    0.02867 =
         0.03577    0.00630   -0.00018   -0.00473
AFIX  23
H12C  2    0.647008   -0.219861    0.603733    11.00000   -1.20000
H12D  2    0.729224   -0.406437    0.607002    11.00000   -1.20000
AFIX   0
C13B  1    0.811840   -0.127596    0.606252    11.00000    0.02694    0.02656 =
         0.03134    0.00294   -0.00186   -0.00174
C14B  1    0.792283    0.031183    0.580252    11.00000    0.02996    0.02513 =
         0.02769    0.00100   -0.00161    0.00186
AFIX  13
H14B  2    0.721367    0.093467    0.584441    11.00000   -1.20000
AFIX   0
C15B  1    0.876625    0.198020    0.587853    11.00000    0.04171    0.02553 =
         0.04638    0.00864   -0.00759   -0.00206
AFIX  23
H15C  2    0.851869    0.328350    0.579236    11.00000   -1.20000
H15D  2    0.947683    0.164500    0.580046    11.00000   -1.20000
AFIX   0
C16B  1    0.881680    0.198846    0.624512    11.00000    0.05721    0.02901 =
         0.04602   -0.00101   -0.01559   -0.00198
AFIX  23
H16C  2    0.957418    0.184583    0.632979    11.00000   -1.20000
H16D  2    0.852494    0.326021    0.632113    11.00000   -1.20000
AFIX   0
C17B  1    0.811304    0.016756    0.635007    11.00000    0.04032    0.03629 =
         0.03033    0.00004   -0.00702    0.00485
AFIX  13
H17B  2    0.735563    0.067068    0.635841    11.00000   -1.20000
AFIX   0
C18B  1    0.922940   -0.237698    0.606180    11.00000    0.03479    0.02920 =
         0.03779    0.00695   -0.00043    0.00242
AFIX  33
H18D  2    0.928895   -0.334478    0.623135    11.00000   -1.50000
H18E  2    0.927924   -0.307650    0.586503    11.00000   -1.50000
H18F  2    0.981692   -0.140031    0.608855    11.00000   -1.50000
AFIX   0
C19B  1    0.669436   -0.176963    0.479120    11.00000    0.03473    0.02355 =
         0.03209   -0.00348    0.00673   -0.00369
AFIX  33
H19D  2    0.725679   -0.265612    0.488287    11.00000   -1.50000
H19E  2    0.598178   -0.227248    0.483880    11.00000   -1.50000
H19F  2    0.674191   -0.172801    0.456695    11.00000   -1.50000
AFIX   0
C20B  1    0.846113   -0.064447    0.667916    11.00000    0.04284    0.05401 =
         0.02842    0.00218   -0.00753    0.00886
AFIX  13
H20B  2    0.923180   -0.109175    0.668240    11.00000   -1.20000
AFIX   0
C21B  1    0.775122   -0.243215    0.676702    11.00000    0.06604    0.06101 =
         0.03391    0.01285   -0.00445    0.00033
AFIX  33
H21D  2    0.780809   -0.350422    0.661531    11.00000   -1.50000
H21E  2    0.799986   -0.292297    0.697212    11.00000   -1.50000
H21F  2    0.699632   -0.200090    0.676925    11.00000   -1.50000
AFIX   0
C22B  1    0.836800    0.102971    0.691791    11.00000    0.04562    0.06091 =
         0.03983   -0.00268   -0.00201    0.01325
AFIX  43
H22B  2    0.769472    0.170714    0.691560    11.00000   -1.20000
AFIX   0
C23B  1    0.914374    0.164305    0.713142    11.00000    0.04855    0.05815 =
         0.03707   -0.00580   -0.00682    0.00985
AFIX  43
H23B  2    0.983291    0.102566    0.713031    11.00000   -1.20000
AFIX   0
C24B  1    0.899150    0.325333    0.737361    11.00000    0.05469    0.08332 =
         0.04774   -0.01898   -0.01296    0.02519
AFIX  13
H24B  2    0.825205    0.382766    0.733032    11.00000   -1.20000
AFIX   0
C25B  1    0.903415    0.233701    0.771516    11.00000    0.07848    0.11871 =
         0.04334   -0.02381   -0.00754    0.03513
AFIX  13
H25B  2    0.976760    0.173727    0.775849    11.00000   -1.20000
AFIX   0
C26B  1    0.820316    0.067089    0.774109    11.00000    0.13487    0.17819 =
         0.05978    0.02002    0.00893   -0.01632
AFIX  33
H26D  2    0.834604   -0.039670    0.759486    11.00000   -1.50000
H26E  2    0.825488    0.013426    0.795148    11.00000   -1.50000
H26F  2    0.747544    0.120621    0.769358    11.00000   -1.50000
AFIX   0
C27B  1    0.894883    0.425390    0.793644    11.00000    0.26543    0.48758 =
         0.09949   -0.07985   -0.00297    0.21236
AFIX  33
H27D  2    0.952568    0.520191    0.789660    11.00000   -1.50000
H27E  2    0.824473    0.489893    0.789472    11.00000   -1.50000
H27F  2    0.902417    0.382698    0.815261    11.00000   -1.50000
AFIX   0
C28B  1    0.980966    0.497490    0.734263    11.00000    0.08697    0.06342 =
         0.09972   -0.03546   -0.01742    0.01239
AFIX  33
H28D  2    0.969844    0.599068    0.749989    11.00000   -1.50000
H28E  2    1.054735    0.444980    0.737126    11.00000   -1.50000
H28F  2    0.970147    0.557482    0.713710    11.00000   -1.50000
AFIX   0
O2ET  3    0.198770   -0.488137    0.822020    11.00000    0.07636    0.05316 =
         0.08417   -0.01325   -0.00372    0.01006
C1ET  1    0.063620   -0.262337    0.836490    11.00000    0.12588    0.16747 =
         0.43310   -0.17830   -0.01057    0.02981
C2ET  1    0.108853   -0.479361    0.840660    11.00000    0.10298    0.13586 =
         0.23909   -0.08252    0.02956   -0.02225
HKLF    4




REM  SIR97 run in space group P 21
REM wR2 = 0.1333, GooF = S = 1.058, Restrained GooF = 1.058 for all data
REM R1 = 0.0485 for 12256 Fo > 4sig(Fo) and 0.0511 for all 12974 data
REM 765 parameters refined using 0 restraints

END

WGHT      0.0445      3.8581

REM Highest difference peak  1.241,  deepest hole -0.583,  1-sigma level  0.063
Q1    1   1.0021  0.1247  0.7846  11.00000  0.05    1.24
Q2    1   0.4216 -0.7396  0.6073  11.00000  0.05    0.81
Q3    1   0.5790 -0.7366  0.6063  11.00000  0.05    0.69
Q4    1   0.5041 -0.7316  0.6282  11.00000  0.05    0.54
Q5    1   0.6678  0.6481  0.2555  11.00000  0.05    0.52
Q6    1   0.7572  0.7813  0.2611  11.00000  0.05    0.46
Q7    1   0.8420  0.6559  0.2546  11.00000  0.05    0.43
Q8    1   0.5759 -0.7365  0.6313  11.00000  0.05    0.40
Q9    1   0.4825 -0.7323  0.5796  11.00000  0.05    0.39
Q10   1   0.5710 -0.7300  0.5857  11.00000  0.05    0.36
Q11   1   0.9995  0.3970  0.7843  11.00000  0.05    0.34
Q12   1   0.7581  0.6382  0.2796  11.00000  0.05    0.34
Q13   1   0.4274 -0.7400  0.6281  11.00000  0.05    0.33
Q14   1   0.4184 -0.7414  0.5828  11.00000  0.05    0.33
Q15   1   0.8287  0.6463  0.2798  11.00000  0.05    0.33
Q16   1   0.6676  0.6573  0.2724  11.00000  0.05    0.32
Q17   1   0.5193  0.1058  0.3968  11.00000  0.05    0.30
Q18   1   0.4967 -0.5394  0.6066  11.00000  0.05    0.30
Q19   1   0.9866 -0.0296  0.5033  11.00000  0.05    0.26
Q20   1   0.4960 -0.9082  0.6066  11.00000  0.05    0.26
;
_shelx_res_checksum              28412

_shelx_hkl_file                  
;
 -15  -1   1 1449.22 136.805   1
 -15  -1   5 134.962 99.1048   1
 -15  -1   6 120.196 97.9559   1
 -15  -1   7 473.883 99.2678   1
 -15   0   1 796.299 114.821   1
 -15   0   2 742.236 119.956   1
 -15   0   3 1047.68 128.928   1
 -15   0   4 966.681 133.742   1
 -15   0   5 957.149 134.101   1
 -15   0   6 186.065  115.72   1
 -15   0  10 137.844 100.964   1
 -15   0  11 376.844 103.669   1
 -14  -2   1 338.643 143.509   1
 -14  -2   2 685.066 110.403   1
 -14  -2   3 358.906 115.789   1
 -14  -2   4 1144.80 161.739   1
 -14  -2   5 700.001 148.736   1
 -14  -2   6  262.15 140.492   1
 -14  -2   7 528.304 138.565   1
 -14  -2   8 264.738 155.042   1
 -14  -2   9 318.917 97.0001   1
 -14  -2  10 709.203 101.868   1
 -14  -2  11  173.40 90.4322   1
 -14  -2  12 363.745 112.044   1
 -14  -2  13 847.091 154.821   1
 -14  -2  14  741.53 134.278   1
 -14  -2  15  650.82 130.361   1
 -14  -2  16 347.338 110.908   1
 -14  -2  17 260.036 95.4909   1
 -14  -1   1 884.579 178.095   1
 -14  -1   2 553.316 169.857   1
 -14  -1   3 1269.17 193.343   1
 -14  -1   4 468.786 122.999   1
 -14  -1   5 1157.82 135.868   1
 -14  -1   6 796.363 135.956   1
 -14  -1   7-5.85521  157.61   1
 -14  -1   8 240.154 118.197   1
 -14  -1   9 906.533  173.71   1
 -14  -1  10 149.098 149.919   1
 -14  -1  11 652.875 156.115   1
 -14  -1  12  614.99 149.961   1
 -14  -1  13 312.045 187.749   1
 -14  -1  14 457.677 106.182   1
 -14  -1  15 335.704 100.563   1
 -14  -1  16 1590.00 237.037   1
 -14  -1  17 1472.56 219.058   1
 -14  -1  18 1327.76 167.571   1
 -14  -1  19 1080.11  144.47   1
 -14  -1  20 768.612 130.135   1
 -14  -1  21 245.535  97.402   1
 -14   0   1 113.891 110.751   1
 -14   0   2 550.085 119.632   1
 -14   0   3 3068.79 190.568   1
 -14   0   4 9842.15  446.75   1
 -14   0   5 4864.57 323.393   1
 -14   0   6 1243.48 198.905   1
 -14   0   7 923.267 185.621   1
 -14   0   8 1171.81 194.657   1
 -14   0   9 560.382 154.106   1
 -14   0  10 2590.98 174.596   1
 -14   0  11  695.19 167.107   1
 -14   0  12 700.974 146.262   1
 -14   0  13 1436.45  140.28   1
 -14   0  14 394.941 150.295   1
 -14   0  15 501.908 149.939   1
 -14   0  16 384.325 144.264   1
 -14   0  17  120.94 131.222   1
 -14   0  18 1158.28  118.35   1
 -14   0  19 699.384 101.008   1
 -14   0  20 43.1013 80.3294   1
 -14   0  21 334.704  79.018   1
 -14   0  22 652.644 127.389   1
 -14   0  23 1240.92 137.299   1
 -14   1   1 875.639 321.505   1
 -14   1   2 471.824   88.32   1
 -14   1   3 1063.24 100.828   1
 -14   1   4 485.526 109.843   1
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   8   3  33 531.395 85.4352   1
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   9  -2  1913515.70 544.413   1
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   9  -2  31 392.372 102.127   1
   9  -2  32 1088.95 116.575   1
   9  -2  33 911.469  123.40   1
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   9  -1  21 5216.52 917.481   1
   9  -1  22 4574.86 263.656   1
   9  -1  23 3064.69 731.035   1
   9  -1  24 8674.82 746.122   1
   9  -1  25 6091.36 1171.57   1
   9  -1  26 1409.02 186.806   1
   9  -1  27 1193.46 183.148   1
   9  -1  28 3126.46 225.221   1
   9  -1  29 1519.90 184.096   1
   9  -1  30 8899.43 352.364   1
   9  -1  3110819.80 416.382   1
   9  -1  32 3301.31 273.271   1
   9  -1  33 1607.85 133.082   1
   9  -1  34 699.902 154.834   1
   9  -1  35 1406.18 401.469   1
   9  -1  36 1887.33 175.158   1
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   9  -1  38  306.29 65.6018   1
   9  -1  39 1753.08  251.96   1
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   9   0   017948.30 892.535   1
   9   0   119530.50 1134.10   1
   9   0   2 4250.53 186.082   1
   9   0   3 3483.53 255.857   1
   9   0   415832.90  501.54   1
   9   0   5 1291.34 105.009   1
   9   0   6 6427.56 228.773   1
   9   0   718681.80 590.505   1
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   9   0   9 5858.79 213.889   1
   9   0  1011409.10 401.599   1
   9   0  11 2382.09 143.203   1
   9   0  12 1833.47  103.27   1
   9   0  13 910.758 96.6102   1
   9   0  14 2104.09 151.667   1
   9   0  15 7840.81 408.355   1
   9   0  16 2681.29 163.482   1
   9   0  17 2186.37 333.359   1
   9   0  1810900.60 386.542   1
   9   0  19 1753.22 123.474   1
   9   0  20 4690.53 269.125   1
   9   0  21 2295.61 283.839   1
   9   0  22 163.961 122.844   1
   9   0  23 6871.92 423.484   1
   9   0  2411615.90 635.179   1
   9   0  25 2992.55 274.334   1
   9   0  26 463.531 203.934   1
   9   0  27 407.668 195.116   1
   9   0  28 541.972 478.416   1
   9   0  29 404.637 162.479   1
   9   0  30 3091.02 237.127   1
   9   0  31 387.916 151.477   1
   9   0  32 1842.39 307.579   1
   9   0  33  204.91 148.942   1
   9   0  34 196.533 143.661   1
   9   0  35 883.119 152.433   1
   9   0  36 478.828 136.472   1
   9   0  37 1299.86 239.989   1
   9   0  38 2121.63 155.067   1
   9   0  39 272.194 136.489   1
   9   0  40 1008.80 96.2903   1
   9   1   010391.50 369.968   1
   9   1   1 4560.45 231.648   1
   9   1   2 6778.28 260.026   1
   9   1   3 3496.75 478.569   1
   9   1   421262.80 2202.66   1
   9   1   514956.20  986.84   1
   9   1   6 3959.60 248.342   1
   9   1   7 6421.42 484.955   1
   9   1   810005.60 545.403   1
   9   1   9 8545.50 531.729   1
   9   1  10 7519.30 525.053   1
   9   1  1118059.70 715.287   1
   9   1  12 1088.43 162.508   1
   9   1  13 4013.84 237.414   1
   9   1  14 3087.89 189.741   1
   9   1  15 649.364 111.362   1
   9   1  1612132.40 776.686   1
   9   1  17 6460.19 308.701   1
   9   1  18 3344.02 217.329   1
   9   1  19 3495.09 179.026   1
   9   1  20 937.292 204.812   1
   9   1  21 5030.27 268.774   1
   9   1  22 4448.17  325.69   1
   9   1  23 2101.98 158.373   1
   9   1  24 8695.04 371.755   1
   9   1  25 5592.94 320.678   1
   9   1  26 1581.24  130.88   1
   9   1  27 1086.41 149.125   1
   9   1  28 2603.59 283.206   1
   9   1  29 1251.28 185.764   1
   9   1  30 8705.28 1226.92   1
   9   1  3110853.60 685.264   1
   9   1  32 3315.85 339.817   1
   9   1  33 1397.71  259.89   1
   9   1  34 975.437 235.396   1
   9   1  35 2117.28 265.352   1
   9   1  36 1743.33 232.553   1
   9   1  37 326.561  168.59   1
   9   1  38  327.44  149.70   1
   9   2   020631.50 871.933   1
   9   2   120943.90 989.357   1
   9   2   2 2751.66 274.263   1
   9   2   3 2908.88 155.553   1
   9   2   4 8350.65 575.137   1
   9   2   5 6788.35 304.982   1
   9   2   6 6038.84 761.801   1
   9   2   7 9500.60 381.471   1
   9   2   8 6161.12 528.297   1
   9   2   912786.10 1108.81   1
   9   2  10 5115.73 267.799   1
   9   2  11 5948.11 294.322   1
   9   2  12 1836.83 211.948   1
   9   2  13 996.137 174.449   1
   9   2  14 2123.58 300.002   1
   9   2  15 6209.31 700.518   1
   9   2  16 5512.66  220.44   1
   9   2  17 1282.27  127.41   1
   9   2  18 4424.92 308.277   1
   9   2  1914587.20 594.141   1
   9   2  2015175.70 923.174   1
   9   2  21 5895.38 270.692   1
   9   2  22 527.315 108.589   1
   9   2  23 6820.04 412.063   1
   9   2  24 5089.42 379.396   1
   9   2  25 1722.89 111.327   1
   9   2  26 578.581 129.464   1
   9   2  27 1157.70 111.856   1
   9   2  28 4275.88 476.682   1
   9   2  29 4190.28 319.385   1
   9   2  30 2907.88 198.743   1
   9   2  31 291.336 123.706   1
   9   2  32 935.818 216.344   1
   9   2  33 638.797 195.411   1
   9   2  34 2290.52 233.921   1
   9   2  35 1174.92 240.893   1
   9   2  36 1141.03 388.498   1
   9   2  37 2232.59  178.28   1
   9   2  38 3089.92  206.68   1
   9   3   0 2810.34 223.758   1
   9   3   1 5575.28 359.863   1
   9   3   2 4268.23 194.301   1
   9   3   3 5473.68 214.653   1
   9   3   4 2233.47 145.812   1
   9   3   5 982.382 105.539   1
   9   3   6 7324.60 285.608   1
   9   3   714939.10 935.563   1
   9   3   8 2255.78 150.382   1
   9   3   9 127.984 113.486   1
   9   3  10 1124.17 146.076   1
   9   3  11 3258.05 642.128   1
   9   3  12 3467.11 225.077   1
   9   3  13 3321.78 344.306   1
   9   3  14 3340.71 201.234   1
   9   3  15  736.40 192.933   1
   9   3  16 3094.35 285.021   1
   9   3  17 901.228  147.24   1
   9   3  18 171.705 135.415   1
   9   3  19 783.308 133.548   1
   9   3  20 6218.19 442.013   1
   9   3  21 4337.44 238.233   1
   9   3  22 1654.27 144.802   1
   9   3  23 1190.41 180.772   1
   9   3  24 564.487 106.097   1
   9   3  25 561.407 118.244   1
   9   3  26 5012.88 374.899   1
   9   3  27 3231.28 212.725   1
   9   3  28 474.888  100.88   1
   9   3  29 1736.77 154.938   1
   9   3  30 1159.93 86.3388   1
   9   3  31 1698.83 157.089   1
   9   3  32 154.081 126.764   1
   9   3  33 586.453 110.559   1
   9   3  34 1329.61 124.192   1
   9   4   0 491.023 121.121   1
   9   4   1  366.18 96.0249   1
   9   4   2 1801.05 154.561   1
   9   4   3 2065.59 138.257   1
   9   4   4 1720.94 175.548   1
   9   4   5 2212.86 129.927   1
   9   4   6 1705.08 118.022   1
   9   4   7 2131.29  137.93   1
   9   4   8 917.374 129.338   1
   9   4   9 1232.19 173.872   1
   9   4  10 201.771 128.822   1
   9   4  11 1127.63 123.793   1
   9   4  12 476.591 133.022   1
   9   4  13 5072.02 234.824   1
   9   4  14 1631.17 259.793   1
   9   4  15 245.555  128.37   1
   9   4  16 488.889 113.656   1
   9   4  17 494.959 158.237   1
   9   4  18 2299.50 193.557   1
   9   4  19 6150.13 410.938   1
   9   4  20 4184.79 243.075   1
   9   4  21 264.921 101.036   1
   9   4  22 2795.63 143.733   1
   9   4  23 4496.56 189.221   1
   9   4  24 238.749 91.9637   1
   9   4  25 1616.77  112.16   1
   9   4  26 1714.55 108.118   1
   9   4  27 1807.07 156.423   1
   9   4  28 451.896 83.4752   1
   9   4  29  490.44  75.359   1
   9   4  30 30.3063 77.8934   1
   9   5   0  647.99  89.391   1
   9   5   1 144.351 113.675   1
   9   5   2 2675.93 172.087   1
   9   5   3 4858.88 309.682   1
   9   5   4 4011.99 230.405   1
   9   5   5 1570.84 123.368   1
   9   5   6 2383.02 145.843   1
   9   5   7 2710.29 152.627   1
   9   5   8 379.258 105.893   1
   9   5   9 848.006 110.195   1
   9   5  10 458.886 104.678   1
   9   5  11 1264.36 115.824   1
   9   5  12 553.003 83.4994   1
   9   5  13 517.671 83.0772   1
   9   5  14 436.681 89.3966   1
   9   5  15 1026.14 97.1028   1
   9   5  16 1193.57 99.0646   1
   9   5  17 723.367 94.3441   1
   9   5  18 657.701 85.1034   1
   9   5  19 80.6543 75.9796   1
   9   5  20 2590.71 207.989   1
   9   5  21 2012.31 146.393   1
   9   5  22 331.049 66.6153   1
   9   5  23 136.041 73.8764   1
   9   5  24 30.9778  111.37   1
   9   5  25 806.949 84.0399   1
   9   6   0 795.178  96.349   1
   9   6   1 812.586 78.3031   1
   9   6   2 350.951 71.4744   1
   9   6   3 637.385 90.5054   1
   9   6   4 997.554 80.7411   1
   9   6   5 367.859  65.913   1
   9   6   6 585.532 78.7585   1
   9   6   7 807.186 81.8324   1
   9   6   8 1010.53 74.5316   1
   9   6   9 1008.71 85.8671   1
   9   6  10 3353.00 176.455   1
   9   6  11 523.745 72.6479   1
   9   6  12 780.727 295.451   1
   9   6  13 591.311 182.766   1
   9   6  14 525.731 82.1534   1
   9   6  15 748.757 82.6021   1
  10  -6   0  192.99 85.1636   1
  10  -5   0 901.063  131.63   1
  10  -5   1 457.498 134.075   1
  10  -5   2 646.946 229.395   1
  10  -5   3 1579.46 176.139   1
  10  -5   4 352.776 136.734   1
  10  -5   5 128.695  134.13   1
  10  -5   6 758.177 147.189   1
  10  -5   7 1834.24 178.087   1
  10  -5   8 290.676 135.447   1
  10  -5   9 541.574 136.735   1
  10  -5  10 542.611 132.242   1
  10  -5  11 2309.67 192.129   1
  10  -5  12 1390.32 102.942   1
  10  -5  13 1785.64 181.887   1
  10  -5  14 320.543 72.3981   1
  10  -5  15 66.4816 67.0275   1
  10  -5  16 371.414 69.9554   1
  10  -5  17 285.509  63.956   1
  10  -5  18 60.1136  54.768   1
  10  -4   010038.80 376.564   1
  10  -4   1 5877.76 251.774   1
  10  -4   2 727.511 103.943   1
  10  -4   3 4123.31 169.771   1
  10  -4   4 5077.24 283.036   1
  10  -4   5 2140.17 154.197   1
  10  -4   6  572.71 83.0857   1
  10  -4   7 587.811 85.0138   1
  10  -4   8 1968.25 212.736   1
  10  -4   9 1596.61  158.73   1
  10  -4  10 880.674 103.986   1
  10  -4  11 269.768 82.5055   1
  10  -4  12 481.541  112.49   1
  10  -4  13 162.628 81.4653   1
  10  -4  14 1225.23 261.814   1
  10  -4  15 1133.09 176.843   1
  10  -4  16 326.917 85.6957   1
  10  -4  17 1294.15 108.778   1
  10  -4  18 190.038 83.7757   1
  10  -4  19 1011.83 106.619   1
  10  -4  20 3110.60 296.179   1
  10  -4  21 1672.06  189.31   1
  10  -4  22 491.794 76.7872   1
  10  -4  23 6142.27 848.678   1
  10  -4  24 1162.75  572.37   1
  10  -4  25 107.301 111.819   1
  10  -4  26 222.094 102.187   1
  10  -4  27 107.032 92.8959   1
  10  -4  28 114.847 73.6635   1
  10  -3   0 2994.92 321.738   1
  10  -3   1 2632.01 184.954   1
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  10  -3   4 42.3729 107.794   1
  10  -3   5 400.541 109.288   1
  10  -3   6 845.873 120.119   1
  10  -3   7 8001.69 776.509   1
  10  -3   8 3344.62 257.983   1
  10  -3   9 2027.30 198.164   1
  10  -3  10 440.901 150.908   1
  10  -3  11 4457.56 856.759   1
  10  -3  12 2729.45 562.668   1
  10  -3  13 7241.11 333.737   1
  10  -3  14 886.032 115.888   1
  10  -3  15  354.97 164.249   1
  10  -3  16 1048.18 179.675   1
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  10  -3  18 946.366 121.353   1
  10  -3  19 2205.68 237.859   1
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  10  -3  21 2586.39 281.961   1
  10  -3  22 5370.04 978.726   1
  10  -3  23 413.229 108.949   1
  10  -3  24 1110.24 245.287   1
  10  -3  25 578.641 171.661   1
  10  -3  26  434.99 94.9817   1
  10  -3  27  854.05 364.723   1
  10  -3  28 1294.77 349.279   1
  10  -3  29  857.88 215.277   1
  10  -3  30 935.934 135.995   1
  10  -3  31 342.782 104.033   1
  10  -3  32 3.49824 84.0393   1
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  10  -2   4 8592.38 372.908   1
  10  -2   5 3576.17 213.624   1
  10  -2   6 4968.25 778.416   1
  10  -2   7 1273.59 156.675   1
  10  -2   8 5327.85 310.841   1
  10  -2   9 3152.32 336.776   1
  10  -2  10 3218.43 283.041   1
  10  -2  11 372.002 124.278   1
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  10  -2  14 6168.00 469.908   1
  10  -2  15 3865.32 581.892   1
  10  -2  16 3205.68 216.263   1
  10  -2  17 3227.66 899.974   1
  10  -2  18 6232.29 670.763   1
  10  -2  19 4979.43 272.566   1
  10  -2  20 2273.58 403.528   1
  10  -2  21 308.666 157.359   1
  10  -2  22 1361.57 134.883   1
  10  -2  23 2485.59 290.167   1
  10  -2  24 1400.44 171.331   1
  10  -2  25 2178.00 354.089   1
  10  -2  26 1355.45 462.874   1
  10  -2  27 61.5144 133.717   1
  10  -2  28 273.933 132.653   1
  10  -2  29 1429.88 265.461   1
  10  -2  30 264.204 118.738   1
  10  -2  31 1397.96 138.501   1
  10  -2  32 493.077 107.212   1
  10  -2  33 2662.90 161.402   1
  10  -2  34 164.509  83.351   1
  10  -2  35 46.8223  113.59   1
  10  -1   0 2877.02 201.404   1
  10  -1   114761.50 744.206   1
  10  -1   220036.80 690.342   1
  10  -1   3 7196.83 352.948   1
  10  -1   4 6925.60  784.71   1
  10  -1   5 1328.15  211.02   1
  10  -1   6 1866.86 141.415   1
  10  -1   7 2119.27 187.608   1
  10  -1   8 2299.66 229.826   1
  10  -1   9 8605.64 378.086   1
  10  -1  10 1220.69 162.061   1
  10  -1  11 7588.52 554.636   1
  10  -1  12 2021.13 174.882   1
  10  -1  13 1057.85 151.438   1
  10  -1  14 3411.00 233.736   1
  10  -1  15 5876.67 289.099   1
  10  -1  16 2315.40  265.24   1
  10  -1  17 5054.09 354.136   1
  10  -1  18 6379.62 403.934   1
  10  -1  19 1950.65 233.161   1
  10  -1  20 2954.82 211.908   1
  10  -1  21 1972.97 259.897   1
  10  -1  22 3285.67 216.603   1
  10  -1  23 2023.30 367.674   1
  10  -1  24 543.124 279.423   1
  10  -1  25 4187.10 255.428   1
  10  -1  26 6158.21 323.707   1
  10  -1  27 914.939 159.227   1
  10  -1  28 373.544 108.032   1
  10  -1  29 1505.99 125.739   1
  10  -1  30 532.822 104.803   1
  10  -1  31 1918.52 188.278   1
  10  -1  32 632.583 97.0695   1
  10  -1  33 1172.03 118.002   1
  10  -1  34 1946.41  277.80   1
  10  -1  35 356.561 95.0631   1
  10  -1  36 55.2771 147.943   1
  10  -1  37 44.1944 127.172   1
  10   0   019818.80 881.261   1
  10   0   117458.80 660.996   1
  10   0   2 3393.74 171.127   1
  10   0   3 8594.66 290.222   1
  10   0   4 3660.07 167.118   1
  10   0   5 736.424 99.7352   1
  10   0   6 1186.12 157.382   1
  10   0   7 5133.74 195.535   1
  10   0   8 1259.68 110.171   1
  10   0   9 2649.90 180.541   1
  10   0  1017661.20 704.643   1
  10   0  11 6655.99  322.14   1
  10   0  12 1089.72 110.693   1
  10   0  13 7302.08 570.301   1
  10   0  14  378.09 105.246   1
  10   0  15 867.636 158.018   1
  10   0  16 9500.63 400.164   1
  10   0  17 398.541 268.086   1
  10   0  18 3812.38 525.597   1
  10   0  19 7811.38  339.07   1
  10   0  20 1032.14 398.783   1
  10   0  21 3935.71  545.74   1
  10   0  22 491.507 200.113   1
  10   0  23 1307.40 218.954   1
  10   0  24 6679.15 762.408   1
  10   0  25 4780.43  884.05   1
  10   0  26 2616.04 566.218   1
  10   0  27 7631.88 608.978   1
  10   0  28 4000.63 276.523   1
  10   0  29 391.066 135.894   1
  10   0  30 489.746 126.752   1
  10   0  31 1030.31 133.474   1
  10   0  32 5974.66 370.388   1
  10   0  33 7734.62 462.988   1
  10   0  34 948.485 142.679   1
  10   0  35 958.293 123.879   1
  10   0  36 214.242 95.2165   1
  10   0  37 125.045 118.233   1
  10   1   0 3614.54 563.415   1
  10   1   114991.60 526.755   1
  10   1   222506.30  782.81   1
  10   1   3 7768.12 302.505   1
  10   1   4 8284.98  356.26   1
  10   1   5 1159.43 223.104   1
  10   1   6 1293.21 130.176   1
  10   1   7 1675.84 138.637   1
  10   1   8 2127.72  301.86   1
  10   1   9 8942.40 422.846   1
  10   1  10 1104.69 163.436   1
  10   1  11 6088.33 297.835   1
  10   1  12 3537.67 226.801   1
  10   1  13 1072.86 128.616   1
  10   1  14 3150.50 208.933   1
  10   1  15 5790.89 271.168   1
  10   1  16 1717.76 236.208   1
  10   1  17 5144.95 302.139   1
  10   1  18 6063.81 421.615   1
  10   1  19 1577.54  164.28   1
  10   1  20 2726.44 253.704   1
  10   1  21 2258.95 258.281   1
  10   1  22 3559.19 325.706   1
  10   1  23 2029.83 259.311   1
  10   1  24  365.22 136.514   1
  10   1  25 3381.49 566.829   1
  10   1  26 5995.90 401.683   1
  10   1  27 669.142 167.802   1
  10   1  28  309.48 156.996   1
  10   1  29 1329.34 270.148   1
  10   1  30 304.465 229.373   1
  10   1  31 1655.98 257.576   1
  10   1  32 811.298 222.678   1
  10   1  33 1214.33 319.523   1
  10   1  34 1692.62 351.013   1
  10   1  35 207.815 98.5597   1
  10   1  36 260.002 135.344   1
  10   2   0 3894.54 771.867   1
  10   2   1 7702.68 277.833   1
  10   2   2 2255.49 286.491   1
  10   2   3 1812.73 157.058   1
  10   2   4 9735.32 334.698   1
  10   2   5 3638.70 232.402   1
  10   2   6 5025.02 282.673   1
  10   2   7 1286.60 155.917   1
  10   2   8 5245.34 241.459   1
  10   2   9 3108.86 191.026   1
  10   2  10 3536.51 202.767   1
  10   2  11 372.574 163.602   1
  10   2  12 1290.83 263.945   1
  10   2  13 2794.94 212.546   1
  10   2  14 6269.36 281.862   1
  10   2  15 3996.94  245.43   1
  10   2  16 3164.98 180.175   1
  10   2  17 2903.98 174.803   1
  10   2  18 6722.71 272.213   1
  10   2  19 4256.34  234.43   1
  10   2  20 2472.14 139.752   1
  10   2  21 438.804 101.797   1
  10   2  22 1176.10 106.192   1
  10   2  23 2336.83 232.834   1
  10   2  24 1706.12  166.34   1
  10   2  25 2044.11 179.371   1
  10   2  26 1349.10 265.142   1
  10   2  27 221.454  95.253   1
  10   2  28 395.074 150.844   1
  10   2  29 1408.92 168.478   1
  10   2  30  201.37 191.176   1
  10   2  31 1175.42 202.888   1
  10   2  32 456.553 166.073   1
  10   2  33 2317.09 148.006   1
  10   2  34 198.114 103.138   1
  10   2  35 170.089 85.1167   1
  10   3   0 2857.03 183.808   1
  10   3   1 3196.40 155.212   1
  10   3   2 5688.54 246.556   1
  10   3   3 2048.88 155.644   1
  10   3   4-14.2554  225.53   1
  10   3   5 367.979 110.973   1
  10   3   6 715.075 114.558   1
  10   3   7 8615.93 540.253   1
  10   3   8 3482.35 196.836   1
  10   3   9 2206.97 187.162   1
  10   3  10 537.524 143.292   1
  10   3  11 5029.73 286.503   1
  10   3  12 3308.27 178.458   1
  10   3  13 7205.69 351.951   1
  10   3  14 800.442 182.066   1
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  10   3  16 1279.35 193.494   1
  10   3  17 916.614 131.037   1
  10   3  18 869.872 127.934   1
  10   3  19 2471.27 278.454   1
  10   3  20 1602.25 137.131   1
  10   3  21 3975.04 359.901   1
  10   3  22 7423.95  410.41   1
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  10   3  24 1408.97 139.349   1
  10   3  25 680.633 153.801   1
  10   3  26 428.537 87.0222   1
  10   3  27 906.693 108.739   1
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  10   3  29 561.887 136.498   1
  10   3  31 278.412 91.4697   1
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  10   5   4 467.594 101.021   1
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  10   5  14 346.689 75.4949   1
  10   5  15  49.725 68.6696   1
  10   5  16 375.258 68.9651   1
  10   5  17 436.789 66.4375   1
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  11  -4  16 1716.84 118.747   1
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  11  -4  18 674.679 86.8953   1
  11  -4  19 180.847 74.6644   1
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  11  -3   9 664.417 186.496   1
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  11  -3  13 216.317 149.488   1
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  11  -3  15 2111.44 169.457   1
  11  -3  16 2596.60 178.701   1
  11  -3  17 2635.76  178.02   1
  11  -3  18 438.407 173.063   1
  11  -3  19 283.331 161.965   1
  11  -3  20 376.945 162.086   1
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  11  -3  23 559.239 144.169   1
  11  -3  24 2245.25 197.061   1
  11  -3  25 948.792 144.113   1
  11  -3  26  225.30 112.078   1
  11  -3  27 288.249 72.5735   1
  11  -3  28  259.10 91.4369   1
  11  -2   0 321.707 136.433   1
  11  -2   1 676.208 164.793   1
  11  -2   2 302.496 157.307   1
  11  -2   3 1106.33 272.282   1
  11  -2   4 6478.89 441.041   1
  11  -2   5 6683.16 449.826   1
  11  -2   6 242.417 236.467   1
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  11  -2   8  903.91 168.122   1
  11  -2   9 1619.46 243.789   1
  11  -2  10 2400.60 194.722   1
  11  -2  11 4757.66 253.309   1
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  11  -2  14 3511.47  605.93   1
  11  -2  15 1676.11 164.196   1
  11  -2  16 2124.57 382.622   1
  11  -2  17 122.969 131.563   1
  11  -2  18 1273.47 347.326   1
  11  -2  19 337.087 245.326   1
  11  -2  20 374.794 227.656   1
  11  -2  21  361.13 126.277   1
  11  -2  22 852.351 293.907   1
  11  -2  23 2007.19 388.888   1
  11  -2  24 1466.16 183.986   1
  11  -2  25 1910.02 239.136   1
  11  -2  26 892.097 339.869   1
  11  -2  27 476.713 109.133   1
  11  -2  28 2018.81 379.167   1
  11  -2  29  813.67  100.65   1
  11  -2  30 325.738  66.259   1
  11  -2  31 676.029 104.039   1
  11  -1   010430.10 605.087   1
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  11  -1   2 6795.85 335.387   1
  11  -1   313463.60 569.237   1
  11  -1   411485.80 492.571   1
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  11  -1   6 9338.21  618.39   1
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  11  -1   9 733.094 241.301   1
  11  -1  10 244.695 398.121   1
  11  -1  11 1656.44 166.633   1
  11  -1  12 6138.05 295.882   1
  11  -1  13 2564.77 184.617   1
  11  -1  14 977.516 215.063   1
  11  -1  15 4219.16 317.837   1
  11  -1  16 1090.49 235.518   1
  11  -1  17 1950.22 180.174   1
  11  -1  18 3844.43 255.173   1
  11  -1  19 1789.71 174.219   1
  11  -1  20 1479.77 480.843   1
  11  -1  21 3691.71 219.429   1
  11  -1  22 1049.65 280.049   1
  11  -1  23 211.716  144.49   1
  11  -1  24 697.044 179.242   1
  11  -1  25 1571.90 184.532   1
  11  -1  26 4234.81 382.659   1
  11  -1  27 4480.82 388.334   1
  11  -1  28 789.447 122.239   1
  11  -1  29 757.594 90.6249   1
  11  -1  30 141.176 73.4307   1
  11  -1  31 161.289 91.5339   1
  11  -1  32 299.486 150.773   1
  11  -1  33 338.965  123.28   1
  11   0   0 8441.83 320.926   1
  11   0   1 757.394 223.811   1
  11   0   2 431.026 201.944   1
  11   0   3 1050.52 128.651   1
  11   0   4 1975.25 144.961   1
  11   0   5 2253.27 151.223   1
  11   0   6 836.142 101.075   1
  11   0   711342.40 412.737   1
  11   0   8 4326.10 238.456   1
  11   0   9  645.00 115.089   1
  11   0  10 1481.46  151.27   1
  11   0  11 3383.68 198.937   1
  11   0  12 428.953 126.125   1
  11   0  13 2771.27 257.034   1
  11   0  1414324.50 887.223   1
  11   0  15 578.786 130.501   1
  11   0  16 1242.32 227.982   1
  11   0  17 357.724 118.687   1
  11   0  18 912.221  127.66   1
  11   0  19 3972.90 205.458   1
  11   0  20 6073.61 371.867   1
  11   0  21 424.523 167.315   1
  11   0  22 1955.59 512.919   1
  11   0  23  400.25 360.586   1
  11   0  24 228.649 137.119   1
  11   0  25 1229.43  249.95   1
  11   0  26 1366.58 203.707   1
  11   0  27 2684.67 191.066   1
  11   0  28 2695.99 418.576   1
  11   0  29  714.97 172.246   1
  11   0  30 519.833 121.516   1
  11   0  31 138.893 109.297   1
  11   0  32 221.294 100.038   1
  11   0  33 1277.91 121.463   1
  11   1   0 9321.67 348.692   1
  11   1   1 3731.56  189.64   1
  11   1   2 6482.90 304.396   1
  11   1   311655.30 389.617   1
  11   1   411497.80 438.454   1
  11   1   5 1945.73 216.706   1
  11   1   6 9605.08 330.714   1
  11   1   7 4698.38 287.107   1
  11   1   8 3234.81 158.892   1
  11   1   9 549.439 195.991   1
  11   1  10 542.695 100.346   1
  11   1  11 1274.40 114.561   1
  11   1  12 5555.32 225.789   1
  11   1  13 1625.74 131.276   1
  11   1  14 1024.13 205.642   1
  11   1  15 3547.98 197.027   1
  11   1  16 727.368 111.094   1
  11   1  17 1417.44  130.94   1
  11   1  18 3306.27 282.724   1
  11   1  19 1633.21 193.243   1
  11   1  20 1615.44 155.198   1
  11   1  21 3777.58 426.417   1
  11   1  22 913.457 214.998   1
  11   1  23 137.064 188.053   1
  11   1  24 588.152 191.167   1
  11   1  25 1123.13 195.929   1
  11   1  26 3673.97 287.039   1
  11   1  28 1120.01 238.961   1
  11   1  29 1094.99 230.044   1
  11   1  30 28.3572 182.972   1
  11   1  31  123.43 101.964   1
  11   1  32  17.383 89.8218   1
  11   1  33 315.202   79.49   1
  11   2   0  138.85 232.919   1
  11   2   1 545.487 260.665   1
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  11   2  13 2428.43 180.197   1
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  11   2  15 1922.48 524.572   1
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  11   2  19 42.8281  140.34   1
  11   2  20 154.823  117.14   1
  11   2  21 430.504  108.52   1
  11   2  22 839.709 112.579   1
  11   2  23 2233.94 199.537   1
  11   2  24 1422.55 465.599   1
  11   2  25 1951.15  581.42   1
  11   2  26 1131.28 196.421   1
  11   2  27 519.734 133.016   1
  11   2  28 2098.30 235.916   1
  11   2  29 687.546 165.485   1
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  11   2  31  770.38 108.504   1
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  11   3   2 8567.92 513.131   1
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  11   3   5 773.008 141.801   1
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  11   3   9 909.496 187.669   1
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  11   3  15 1908.77 138.078   1
  11   3  16 2125.40 248.556   1
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  11   3  19  419.42 90.8925   1
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  11   3  23  540.82  87.616   1
  11   3  24 1766.96 539.885   1
  11   3  25 890.135 114.467   1
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  11   4   4 3553.39 697.055   1
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  11   4   6 335.509 134.872   1
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  11   4  11 540.972 132.714   1
  11   4  12 149.134  99.479   1
  11   4  13 2.85499 98.0881   1
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  11   4  16 2180.00 195.023   1
  11   4  17  246.75 68.4018   1
  11   4  18 481.738 68.4467   1
  11   4  19-13.9501 132.202   1
  11   4  20 87.4231 56.2359   1
  11   4  21 368.786 60.3012   1
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  11   5   6 544.481 65.4825   1
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  11   5  11 335.363 72.1539   1
  11   5  12 227.905 65.2071   1
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  12  -3  14  455.20 85.5409   1
  12  -3  15 159.181 77.2835   1
  12  -3  16 426.283 90.7123   1
  12  -3  17  910.13 99.3557   1
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  12  -3  19 615.041 88.3621   1
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  12  -3  21 1706.92  366.86   1
  12  -3  22 635.705 74.9143   1
  12  -3  23 319.875 87.4031   1
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  12  -2   3 411.096 228.053   1
  12  -2   4 2453.40 278.389   1
  12  -2   5 2888.47 290.776   1
  12  -2   6 1066.46 224.576   1
  12  -2   7 1521.44  536.12   1
  12  -2   8 4256.76 242.668   1
  12  -2   9 4536.90 340.366   1
  12  -2  10 6790.94 436.682   1
  12  -2  11 746.459 201.831   1
  12  -2  12 480.006 188.429   1
  12  -2  13 789.082 197.891   1
  12  -2  14 1677.57 218.827   1
  12  -2  15 1398.69 143.519   1
  12  -2  16 1274.58 137.906   1
  12  -2  17 323.536 282.026   1
  12  -2  18 1158.33 138.899   1
  12  -2  19 3443.96 253.589   1
  12  -2  22 556.216 149.477   1
  12  -2  23 1172.79 154.712   1
  12  -2  24 1921.70 172.969   1
  12  -2  25 577.945 122.377   1
  12  -2  26 66.6404 78.6979   1
  12  -2  27 626.702 96.7422   1
  12  -1   0 1370.76 260.337   1
  12  -1   1 2806.72 300.075   1
  12  -1   2 2316.08 656.842   1
  12  -1   3 585.438 233.378   1
  12  -1   4 936.648 161.584   1
  12  -1   5 1712.04 175.903   1
  12  -1   6 1062.37 161.768   1
  12  -1   7 4127.01 390.026   1
  12  -1   8 2720.82  194.13   1
  12  -1   9  702.31 142.911   1
  12  -1  10 926.907 144.247   1
  12  -1  11 312.214 106.264   1
  12  -1  12  746.52 179.486   1
  12  -1  13 1881.25 165.932   1
  12  -1  14 189.376 128.613   1
  12  -1  15 2315.73  443.07   1
  12  -1  16 3299.15 202.632   1
  12  -1  17 1563.34 150.019   1
  12  -1  18 1520.78 196.228   1
  12  -1  19 675.734 131.788   1
  12  -1  20 693.152 120.999   1
  12  -1  21 1452.83 197.051   1
  12  -1  22 1647.30  302.31   1
  12  -1  23 545.137 117.127   1
  12  -1  24 604.716 117.133   1
  12  -1  25 1055.62 278.331   1
  12  -1  26 673.477 109.511   1
  12  -1  27 551.822 89.7413   1
  12  -1  28 648.836 131.221   1
  12   0   011761.30  684.01   1
  12   0   1 943.422 280.453   1
  12   0   2 635.986 156.375   1
  12   0   3 6269.72 692.821   1
  12   0   4 750.938 155.347   1
  12   0   5 1370.46 128.776   1
  12   0   6 5994.99 292.316   1
  12   0   7 4874.79 253.004   1
  12   0   8 3184.38  278.66   1
  12   0   9 1050.87 143.065   1
  12   0  10 1574.81 138.798   1
  12   0  11 315.754 95.2535   1
  12   0  12  142.36 91.6345   1
  12   0  13 569.997 235.507   1
  12   0  14 8907.05  920.05   1
  12   0  15 453.519 147.422   1
  12   0  16 1130.43 119.448   1
  12   0  17 4159.17 204.752   1
  12   0  18 307.013 140.727   1
  12   0  19 2453.49 285.274   1
  12   0  20 2442.68 277.516   1
  12   0  21 1536.92 241.548   1
  12   0  22 1154.46 229.965   1
  12   0  23 1589.29 233.668   1
  12   0  24 389.709 120.406   1
  12   0  25 117.479 106.498   1
  12   0  26  384.33 155.409   1
  12   0  27 542.653 102.321   1
  12   0  28  382.21 89.3664   1
  12   0  29 114.427 133.742   1
  12   1   0 687.424 119.695   1
  12   1   1 2769.95 156.065   1
  12   1   2 2199.86 158.679   1
  12   1   3 617.212 102.477   1
  12   1   4 727.513 103.481   1
  12   1   5 1721.14  120.76   1
  12   1   6 1329.74 126.837   1
  12   1   7 3647.01 152.956   1
  12   1   8 2438.26  153.00   1
  12   1   9 558.085 116.306   1
  12   1  10 906.535 362.717   1
  12   1  11 174.878 114.463   1
  12   1  12 460.295 100.145   1
  12   1  13 1490.49 114.581   1
  12   1  14 103.746 169.388   1
  12   1  15 1945.31 184.394   1
  12   1  16 3173.60 277.969   1
  12   1  17 1632.54 223.982   1
  12   1  18 1370.97 211.057   1
  12   1  19 618.784 180.812   1
  12   1  20 599.866 173.758   1
  12   1  21 1696.95 200.941   1
  12   1  22 1491.07 157.908   1
  12   1  23 525.248 132.392   1
  12   1  24 415.299 88.9124   1
  12   2   0 1857.29 175.886   1
  12   2   1 785.381 121.461   1
  12   2   2 495.051 119.722   1
  12   2   3 230.018  154.77   1
  12   2   4 2805.13 217.998   1
  12   2   5 3275.41 311.327   1
  12   2   6 960.792 138.039   1
  12   2   7 1477.98 166.956   1
  12   2   8 4881.35 214.632   1
  12   2   9 4637.84 285.368   1
  12   2  10 6006.70 255.177   1
  12   2  11 688.394 231.243   1
  12   2  12 280.918  143.80   1
  12   2  13 494.473 111.278   1
  12   2  14 813.946 112.775   1
  12   2  15 1190.90 116.266   1
  12   2  16 1212.44 169.467   1
  12   2  17 334.093 98.9191   1
  12   2  18 905.846 159.079   1
  12   2  19 3559.17 249.374   1
  12   2  20 1761.30 327.065   1
  12   2  21 417.582 177.287   1
  12   2  22 455.714 166.289   1
  12   2  23 1290.17 140.621   1
  12   2  24 1687.96 141.809   1
  12   2  25 736.578 167.395   1
  12   2  26 12.7091 134.865   1
  12   3   0 1115.73  160.47   1
  12   3   1 2241.28 196.462   1
  12   3   2 1056.76 293.242   1
  12   3   3 1547.53 166.491   1
  12   3   4 55.1028 139.637   1
  12   3   5 1233.00 221.724   1
  12   3   6 2532.00 259.264   1
  12   3   7 3621.17 233.665   1
  12   3   8 1672.19 163.218   1
  12   3   9 2738.24 421.126   1
  12   3  10 461.311 128.182   1
  12   3  11 926.732 198.541   1
  12   3  12 218.629 121.235   1
  12   3  13 552.799 249.169   1
  12   3  14 488.241 118.141   1
  12   3  15   -6.81 156.423   1
  12   3  16 463.958 87.6591   1
  12   3  17 893.899 144.326   1
  12   3  18 741.259 85.2865   1
  12   3  19  589.46 84.6941   1
  12   3  20 1004.58 260.993   1
  12   3  21 1830.56 185.458   1
  12   3  22 616.017 97.7617   1
  12   4   0 1301.45 115.742   1
  12   4   1 1891.46 139.577   1
  12   4   2 3546.26 175.809   1
  12   4   3 1262.45  102.79   1
  12   4   4 1378.22  119.28   1
  12   4   5 224.794 103.972   1
  12   4   6 710.399 87.0285   1
  12   4   7 812.346 95.0385   1
  12   4   8 779.979 107.727   1
  12   4   9 1340.23 92.0965   1
  12   4  10 1744.42  118.96   1
  12   4  11 125.582 73.3377   1
  12   4  12  721.68 101.752   1
  12   4  13 1383.03 145.626   1
  12   4  14 437.277 63.2606   1
  12   4  15  254.04 56.8764   1
  12   4  16 261.309 61.0205   1
  13  -3   0 881.742 170.708   1
  13  -3   1 1818.63 197.876   1
  13  -3   2 2354.99 218.554   1
  13  -3   3 1276.76 180.726   1
  13  -3   4  609.45 288.948   1
  13  -3   5 220.679 134.439   1
  13  -3   6 1170.02  376.03   1
  13  -3   7 1433.19 135.626   1
  13  -3   8 1671.02 147.676   1
  13  -3   9 665.478 112.088   1
  13  -3  10 272.857 101.803   1
  13  -3  11 2028.29 505.276   1
  13  -3  12 2069.39 162.423   1
  13  -3  13 1581.22 139.439   1
  13  -3  14 133.617 84.2212   1
  13  -2   0 2506.51 184.379   1
  13  -2   1 3221.16 244.431   1
  13  -2   2 1260.32 215.755   1
  13  -2   3 684.527 195.035   1
  13  -2   4 476.603 186.899   1
  13  -2   6 1373.84 210.505   1
  13  -2   7 2672.55 244.991   1
  13  -2   8 1837.23 214.954   1
  13  -2   9 1127.13 188.249   1
  13  -2  10 3385.49 193.714   1
  13  -2  11 1376.39  129.10   1
  13  -2  12 397.412 161.078   1
  13  -2  13 100.152 99.3622   1
  13  -2  14 367.615 99.9881   1
  13  -2  15 2429.67 274.342   1
  13  -2  16  570.31 173.455   1
  13  -2  17 709.124 140.268   1
  13  -2  18 480.493 122.156   1
  13  -2  19 361.296 141.401   1
  13  -1   0 1039.03 219.468   1
  13  -1   1 4451.27 250.889   1
  13  -1   2 3994.73 253.642   1
  13  -1   3 3180.26 287.676   1
  13  -1   4  722.82 141.847   1
  13  -1   5 1176.92 165.233   1
  13  -1   6 471.852 131.943   1
  13  -1   7 1831.23 468.105   1
  13  -1   8 2657.29 329.022   1
  13  -1   9 545.248 184.971   1
  13  -1  10 1275.57 196.373   1
  13  -1  11 369.789 164.721   1
  13  -1  12 1107.82 184.544   1
  13  -1  13 1161.65 137.574   1
  13  -1  14 195.221 97.8388   1
  13  -1  15 186.834 95.5122   1
  13  -1  16 1895.39 433.075   1
  13  -1  17 1429.99 112.923   1
  13  -1  18  928.51 110.511   1
  13  -1  19 765.034 176.481   1
  13  -1  20 254.652 124.806   1
  13  -1  21 1046.73 140.572   1
  13  -1  22 1185.79 134.538   1
  13   0   0 6943.85 288.463   1
  13   0   1 6281.36 306.885   1
  13   0   2 3791.87 607.465   1
  13   0   3 352.666 164.265   1
  13   0   4 212.399 128.726   1
  13   0   5 191.794 170.152   1
  13   0   6 231.601 92.3528   1
  13   0   7 261.995 94.0293   1
  13   0   8 1703.44 145.237   1
  13   0   9 2328.74 203.921   1
  13   0  10 1546.82 130.391   1
  13   0  11 332.974 150.983   1
  13   0  12 709.078 155.801   1
  13   0  13 628.587 144.353   1
  13   0  14 566.909 120.249   1
  13   0  15  758.96 216.274   1
  13   0  16 296.292 172.735   1
  13   0  17 459.286 173.357   1
  13   0  18 1752.78 210.058   1
  13   0  19 84.0603 155.489   1
  13   0  20 196.234 97.5893   1
  13   0  21  725.75 102.212   1
  13   0  22 209.817 84.9882   1
  13   0  23 1422.04 164.676   1
  13   1   0 922.205  123.76   1
  13   1   1 3696.07 211.548   1
  13   1   2 3648.55 252.621   1
  13   1   3 2463.80 143.467   1
  13   1   4  544.55  102.21   1
  13   1   5 1098.35 183.504   1
  13   1   6 634.555 167.414   1
  13   1   7 1465.58 184.306   1
  13   1   8 2250.77 162.164   1
  13   1   9 556.242 145.808   1
  13   1  10 1004.33 121.525   1
  13   1  11 294.774 105.545   1
  13   1  12 969.414 183.578   1
  13   1  13 1563.53 194.485   1
  13   1  14-38.8479 153.396   1
  13   1  15 -57.541 144.622   1
  13   1  16 2133.16  203.21   1
  13   1  17 1589.67 175.695   1
  13   1  18 1004.33 124.875   1
  13   1  19 768.329 113.272   1
  13   1  20  187.25  165.04   1
  13   1  21 1046.83 177.619   1
  13   1  22 1287.89 177.653   1
  13   1  23 185.883 124.271   1
  13   2   0 2519.52 342.889   1
  13   2   1 3364.90  207.48   1
  13   2   2 1094.02 169.039   1
  13   2   3 368.141 114.638   1
  13   2   4 234.311 82.6638   1
  13   2   5 1154.41 140.051   1
  13   2   6 896.044 266.678   1
  13   2   7 2219.41 168.162   1
  13   2   8 1570.15 146.229   1
  13   2   9 1232.94 177.519   1
  13   2  10 3463.84 573.453   1
  13   2  11 1125.04 147.374   1
  13   2  12 368.195 110.649   1
  13   2  13 39.7474 103.463   1
  13   2  14  528.68 112.229   1
  13   2  15 2129.66 582.877   1
  13   2  16 578.324 161.767   1
  13   2  17 346.756 143.771   1
  13   2  18 424.684 139.669   1
  13   2  19 274.791 122.951   1
  13   3   0 948.419 184.536   1
  13   3   1 1944.15 214.143   1
  13   3   2 3019.91 292.488   1
  13   3   3 1331.44 134.671   1
  13   3   4 623.288 215.226   1
  13   3   5 192.408 110.485   1
  13   3   6 1145.08 169.747   1
  13   3   7 1769.96 190.648   1
  13   3   8 2060.16 139.875   1
  13   3   9 930.347 107.984   1
  13   3  10 678.073  129.05   1
  13   3  11 2016.57 319.603   1
  13   3  12 2489.37 337.276   1
  13   3  13 2263.70 229.279   1
  13   3  14 258.874 131.157   1
  13   3  15 291.718 124.133   1
  13   3  16 251.083 111.014   1
  13   4   0 303.208 68.3637   1
  13   4   1 469.709 102.291   1
  13   4   2 424.604 88.2579   1
  13   4   3 310.211 63.5962   1
  13   4   4 967.065 138.497   1
  13   4   5 1022.09 124.941   1
  14  -3   0 288.971 93.6426   1
  14  -3   1 189.653 93.6039   1
  14  -2   0 831.945 157.929   1
  14  -2   1 1139.50 326.533   1
  14  -2   2 524.084 96.7944   1
  14  -2   3 272.331 93.5942   1
  14  -2   4 631.962 106.792   1
  14  -2   5 170.773 80.6264   1
  14  -2   6 345.888 82.8057   1
  14  -2   7 49.6122 72.8959   1
  14  -2   8 738.726 96.1056   1
  14  -2   9 1104.24 94.0091   1
  14  -2  10 2500.19 465.639   1
  14  -2  11 1255.50 126.004   1
  14  -1   0 787.929 129.341   1
  14  -1   1 1072.49 130.754   1
  14  -1   2 1031.16 195.072   1
  14  -1   3 2807.56 173.764   1
  14  -1   4 537.138 160.919   1
  14  -1   5 1256.15 176.427   1
  14  -1   6 671.854 159.278   1
  14  -1   7 683.993 149.701   1
  14  -1   8 559.522 136.304   1
  14  -1   9 250.871 129.837   1
  14  -1  10 89.5899 117.732   1
  14  -1  11  949.40 131.094   1
  14  -1  12 275.204 75.4117   1
  14  -1  13  129.49 105.671   1
  14  -1  14 239.656 103.531   1
  14   0   0  240.62 113.252   1
  14   0   1 365.304 154.649   1
  14   0   2 827.469 259.103   1
  14   0   3 3938.56 663.783   1
  14   0   4 6803.91 769.224   1
  14   0   5 3679.05 517.346   1
  14   0   6 755.202 151.625   1
  14   0   7 141.016 131.449   1
  14   0   8 558.222 134.462   1
  14   0   9 96.4705  109.85   1
  14   0  10 756.027 118.511   1
  14   0  11 287.846 93.3769   1
  14   0  16 742.651 115.755   1
  14   1   0 709.136 119.372   1
  14   1   1 1010.67 163.179   1
  14   1   2 1166.88 151.303   1
  14   1   3 2787.67  164.31   1
  14   1   4 399.018 100.998   1
  14   1   5 1046.46 252.816   1
  14   1   6 521.924 94.2147   1
  14   1   7 726.201 112.403   1
  14   1   8  668.68 137.253   1
  14   1   9 219.283 122.766   1
  14   1  10 156.366 109.361   1
  14   1  12 422.016 137.942   1
  14   1  13 76.8371 121.969   1
  14   1  14 202.462 118.562   1
  14   2   0  604.54 80.4512   1
  14   2   1 1345.84 154.016   1
  14   2   2 1042.07 171.144   1
  14   2   3 298.482 151.526   1
  14   2   4 694.065 158.102   1
  14   2   5 167.447 139.823   1
  14   2   6 446.931 146.463   1
  14   2   7 214.899 137.399   1
  14   2   8  772.27 147.475   1
  14   2   9 1077.57 153.632   1
  14   2  10 2830.98  212.31   1
  15  -1   0 296.597 93.6275   1
  15   0   0 80.7861 98.3172   1
   0   0   0    0.00    0.00   1

_diffrn_radiation_type                  'Cu K\a'
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            1.54184
_diffrn_source                          'fine-focus sealed X-ray tube'
_diffrn_detector                        'CCD plate'
_diffrn_measurement_device              '\k-geometry diffractometer'
_diffrn_measurement_device_type         'Agilent Technologies XtaLAB Pro: Kappa single'
_diffrn_measurement_method              '\w scans'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_orient_matrix_UB_11             0.065823
_diffrn_orient_matrix_UB_12             0.065876
_diffrn_orient_matrix_UB_13             -0.028035
_diffrn_orient_matrix_UB_21             0.108718
_diffrn_orient_matrix_UB_22             -0.037132
_diffrn_orient_matrix_UB_23             0.019895
_diffrn_orient_matrix_UB_31             0.001395
_diffrn_orient_matrix_UB_32             -0.222437
_diffrn_orient_matrix_UB_33             -0.011631
_diffrn_reflns_limit_h_min              -15
_diffrn_reflns_limit_h_max              15
_diffrn_reflns_limit_k_min              -8
_diffrn_reflns_limit_k_max              7
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              52
_diffrn_reflns_theta_min                2.081
_diffrn_reflns_theta_max                74.456
_diffrn_reflns_av_unetI/netI            0.047
_diffrn_reflns_av_R_equivalents         0.0378
_diffrn_reflns_number                   12980
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          42150
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             0(2)
_computing_data_collection              'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement              'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction               'CrysalisPro (Agilent Technologies,     )'
_diffrn_reflns_reduction_process
)
 Scaled and merged with Sortav
 R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
 R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
)
_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0
_exptl_crystal_size_mid                 0
_exptl_crystal_size_min                 0
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     1380
_cell_length_a                          12.14363(15)
_cell_length_b                          6.55838(7)
_cell_length_c                          42.5455(4)
_cell_angle_alpha                       90
_cell_angle_beta                        93.7673(10)
_cell_angle_gamma                       90
_cell_volume                            3381.11(6)
_cell_measurement_temperature           0(2)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used           25470
_cell_measurement_theta_max             73.99
_cell_measurement_theta_min             3.12
_exptl_absorpt_coefficient_mu           1.917
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
)
_exptl_absorpt_correction_T_min         0.794
_exptl_absorpt_correction_T_max         1
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
C 144
H 200
Br 4
O 22
_cell_formula_units_Z                   4
_chemical_formula_moiety                ?
_chemical_formula_sum                  'C36 H50 Br1 O5.5'
_chemical_compound_source               ?
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               P21
_space_group_name_Hall                 'P 2yb'
_space_group_IT_number                  4
_computing_structure_solution           ?
_computing_structure_refinement        'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material        'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary            ?
_atom_sites_solution_secondary          ?
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              45473

####################################################################### 
# 
# 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_shelx_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1988661'
loop_
_audit_author_name
_audit_author_address
'Yasuko In'
;Department of Physical Chemistry, Osaka University of Pharmaceutical Sciences
Japan
;
_audit_update_record             
;
2020-03-06 deposited with the CCDC.	2020-06-22 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            'C35 H47 Br O5'
_chemical_formula_weight         627.63

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 '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                   7.25870(10)
_cell_length_b                   12.9917(2)
_cell_length_c                   17.3784(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.103(2)
_cell_angle_gamma                90
_cell_volume                     1636.43(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    9740
_cell_measurement_theta_min      4.23
_cell_measurement_theta_max      74.35

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_F_000             664
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.224
_exptl_crystal_size_mid          0.088
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    2.016
_shelx_estimated_absorpt_T_min   0.661
_shelx_estimated_absorpt_T_max   0.895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.914
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_measurement_device_type  'Agilent Technologies XtaLAB Pro: Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6452
_diffrn_reflns_av_unetI/netI     0.0584
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.251
_diffrn_reflns_theta_max         74.721
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6452
_reflns_number_gt                5973
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.885
_reflns_Friedel_fraction_max     0.948
_reflns_Friedel_fraction_full    0.992

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

_computing_data_collection       'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement       'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction        'CrysalisPro (Agilent Technologies,     )'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_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)+(0.0774P)²+6.6183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   dual
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2496 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.035(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6452
_refine_ls_number_parameters     369
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0674
_refine_ls_wR_factor_ref         0.1967
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br -0.88568(14) 0.032920 0.89881(6) 0.0460(3) Uani 1 1 d . . . . .
O1 O -0.2851(9) 0.1530(5) 0.6228(4) 0.0385(15) Uani 1 1 d . . . . .
O2 O -0.2280(8) -0.0167(4) 0.6364(3) 0.0248(12) Uani 1 1 d . . . . .
O3 O 0.0327(9) -0.2470(4) 0.4717(4) 0.0344(14) Uani 1 1 d . . . . .
H3OH H 0.134259 -0.273627 0.453106 0.052 Uiso 1 1 d R U . . .
O4 O -0.0924(12) -0.2059(7) 0.2947(5) 0.061(2) Uani 1 1 d . . . . .
O5 O 0.4987(9) -0.0552(7) 0.4341(4) 0.0471(19) Uani 1 1 d . . . . .
C1' C -0.3096(11) 0.0711(6) 0.6544(5) 0.0245(16) Uani 1 1 d . . . . .
C2' C -0.4422(12) 0.0584(6) 0.7167(5) 0.0255(17) Uani 1 1 d . . . . .
C3' C -0.5353(12) 0.1466(7) 0.7404(5) 0.0289(18) Uani 1 1 d . . . . .
H3' H -0.510164 0.210269 0.718801 0.035 Uiso 1 1 calc R U . . .
C4' C -0.6634(13) 0.1391(7) 0.7955(5) 0.0295(19) Uani 1 1 d . . . . .
H4' H -0.721584 0.197713 0.813005 0.035 Uiso 1 1 calc R U . . .
C5' C -0.7042(11) 0.0442(8) 0.8242(5) 0.0324(18) Uani 1 1 d . . . . .
C6' C -0.6142(12) -0.0449(7) 0.8009(6) 0.0305(19) Uani 1 1 d . . . . .
H6' H -0.642032 -0.108400 0.822009 0.037 Uiso 1 1 calc R U . . .
C7' C -0.4851(12) -0.0377(7) 0.7467(5) 0.0280(18) Uani 1 1 d . . . . .
H7' H -0.426189 -0.096563 0.729964 0.034 Uiso 1 1 calc R U . . .
C1 C 0.2368(11) 0.0028(7) 0.5524(5) 0.033(2) Uani 1 1 d . . . . .
H1A H 0.358361 0.015216 0.576603 0.040 Uiso 1 1 calc R U . . .
H1B H 0.210027 0.057924 0.515868 0.040 Uiso 1 1 calc R U . . .
C2 C 0.0940(12) 0.0047(7) 0.6142(5) 0.033(2) Uani 1 1 d . . . . .
H2A H 0.121334 -0.048980 0.651909 0.040 Uiso 1 1 calc R U . . .
H2B H 0.098495 0.070506 0.640668 0.040 Uiso 1 1 calc R U . . .
C3 C -0.0940(10) -0.0118(6) 0.5768(5) 0.0239(16) Uani 1 1 d . . . . .
H3 H -0.125322 0.044152 0.540577 0.029 Uiso 1 1 calc R U . . .
C4 C -0.1069(10) -0.1146(6) 0.5360(5) 0.0240(16) Uani 1 1 d . . . . .
H4A H -0.226272 -0.118741 0.508244 0.029 Uiso 1 1 calc R U . . .
H4B H -0.102763 -0.168453 0.574723 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0417(10) -0.1370(6) 0.4795(5) 0.0232(16) Uani 1 1 d . . . . .
C6 C -0.1234(13) -0.1572(7) 0.3508(5) 0.035(2) Uani 1 1 d . . . . .
H6 H -0.242047 -0.160714 0.368303 0.042 Uiso 1 1 calc R U . . .
C7 C 0.0150(11) -0.0901(6) 0.3956(5) 0.0252(16) Uani 1 1 d . . . . .
C8 C 0.2090(12) -0.0978(6) 0.3646(5) 0.0263(17) Uani 1 1 d . . . . .
H8 H 0.224049 -0.170537 0.351315 0.032 Uiso 1 1 calc R U . . .
C9 C 0.3372(11) -0.0805(7) 0.4334(5) 0.0297(18) Uani 1 1 d . . . . .
C10 C 0.2386(12) -0.1022(7) 0.5080(5) 0.0316(19) Uani 1 1 d . . . . .
C11 C -0.0632(10) 0.0209(7) 0.3909(4) 0.0244(16) Uani 1 1 d . . . . .
H11A H 0.001289 0.062975 0.429742 0.029 Uiso 1 1 calc R U . . .
H11B H -0.192539 0.019347 0.402194 0.029 Uiso 1 1 calc R U . . .
C12 C -0.0440(13) 0.0709(7) 0.3107(5) 0.0322(19) Uani 1 1 d . . . . .
H12A H -0.091612 0.140648 0.311374 0.039 Uiso 1 1 calc R U . . .
H12B H -0.116916 0.032369 0.272167 0.039 Uiso 1 1 calc R U . . .
C13 C 0.1605(12) 0.0731(6) 0.2886(5) 0.0244(17) Uani 1 1 d . . . . .
C14 C 0.2289(11) -0.0398(6) 0.2899(5) 0.0252(17) Uani 1 1 d . . . . .
H14 H 0.145821 -0.075389 0.252320 0.030 Uiso 1 1 calc R U . . .
C15 C 0.4111(12) -0.0343(7) 0.2519(5) 0.034(2) Uani 1 1 d . . . . .
H15A H 0.441132 -0.099984 0.229179 0.041 Uiso 1 1 calc R U . . .
H15B H 0.509962 -0.014738 0.288766 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3805(12) 0.0490(7) 0.1891(5) 0.0328(19) Uani 1 1 d . . . . .
H16A H 0.379533 0.018388 0.138196 0.039 Uiso 1 1 calc R U . . .
H16B H 0.477606 0.100271 0.193409 0.039 Uiso 1 1 calc R U . . .
C17 C 0.1898(12) 0.0988(6) 0.2032(5) 0.0277(17) Uani 1 1 d . . . . .
H17 H 0.096515 0.060525 0.171964 0.033 Uiso 1 1 calc R U . . .
C18 C 0.2779(15) 0.1445(7) 0.3420(5) 0.036(2) Uani 1 1 d . . . . .
H18A H 0.258442 0.127807 0.394713 0.053 Uiso 1 1 calc R U . . .
H18B H 0.405938 0.135717 0.332334 0.053 Uiso 1 1 calc R U . . .
H18C H 0.242720 0.214755 0.332152 0.053 Uiso 1 1 calc R U . . .
C19 C 0.3446(13) -0.1801(8) 0.5584(6) 0.042(2) Uani 1 1 d . . . . .
H19A H 0.280139 -0.192064 0.604365 0.064 Uiso 1 1 calc R U . . .
H19B H 0.355040 -0.243545 0.530690 0.064 Uiso 1 1 calc R U . . .
H19C H 0.465629 -0.153798 0.572033 0.064 Uiso 1 1 calc R U . . .
C20 C 0.1814(14) 0.2124(7) 0.1755(5) 0.035(2) Uani 1 1 d . . . . .
H20 H 0.276719 0.251109 0.205164 0.042 Uiso 1 1 calc R U . . .
C21 C -0.004(2) 0.2629(10) 0.1875(8) 0.076(5) Uani 1 1 d . . . . .
H21A H -0.029734 0.259102 0.240976 0.114 Uiso 1 1 calc R U . . .
H21B H 0.000567 0.333682 0.171882 0.114 Uiso 1 1 calc R U . . .
H21C H -0.098641 0.227759 0.157184 0.114 Uiso 1 1 calc R U . . .
C22 C 0.2233(14) 0.2178(7) 0.0923(5) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.163657 0.170481 0.059473 0.042 Uiso 1 1 calc R U . . .
C23 C 0.3368(14) 0.2833(7) 0.0608(5) 0.036(2) Uani 1 1 d . . . . .
H23 H 0.400925 0.328061 0.094287 0.044 Uiso 1 1 calc R U . . .
C24 C 0.3735(13) 0.2934(7) -0.0230(5) 0.0337(19) Uani 1 1 d . . . . .
H24 H 0.325546 0.230901 -0.048603 0.040 Uiso 1 1 calc R U . . .
C25 C 0.2712(15) 0.3850(8) -0.0619(6) 0.043(2) Uani 1 1 d . . . . .
H25 H 0.313099 0.390596 -0.114373 0.051 Uiso 1 1 calc R U . . .
C26 C 0.0643(17) 0.3649(10) -0.0683(7) 0.055(3) Uani 1 1 d . . . . .
H26A H 0.040879 0.300286 -0.093895 0.082 Uiso 1 1 calc R U . . .
H26B H 0.017609 0.362485 -0.017732 0.082 Uiso 1 1 calc R U . . .
H26C H 0.003866 0.419116 -0.097493 0.082 Uiso 1 1 calc R U . . .
C27 C 0.313(2) 0.4870(9) -0.0215(8) 0.062(4) Uani 1 1 d . . . . .
H27A H 0.444369 0.498125 -0.018103 0.093 Uiso 1 1 calc R U . . .
H27B H 0.254400 0.541968 -0.050429 0.093 Uiso 1 1 calc R U . . .
H27C H 0.268143 0.485337 0.029332 0.093 Uiso 1 1 calc R U . . .
C28 C 0.5819(16) 0.2958(10) -0.0337(7) 0.052(3) Uani 1 1 d . . . . .
H28A H 0.603458 0.302294 -0.087524 0.079 Uiso 1 1 calc R U . . .
H28B H 0.635727 0.353486 -0.006223 0.079 Uiso 1 1 calc R U . . .
H28C H 0.636947 0.233284 -0.014097 0.079 Uiso 1 1 calc R U . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.0444(5) 0.0407(5) 0.0554(6) -0.0099(5) 0.0267(4) -0.0114(5)
O1 0.043(4) 0.021(3) 0.054(4) 0.002(3) 0.024(3) -0.003(3)
O2 0.022(3) 0.019(3) 0.034(3) -0.001(2) 0.007(2) 0.001(2)
O3 0.041(4) 0.014(3) 0.050(4) 0.003(2) 0.020(3) 0.006(2)
O4 0.069(5) 0.067(5) 0.047(4) -0.025(4) 0.017(4) -0.041(4)
O5 0.018(3) 0.080(6) 0.043(4) 0.018(4) 0.004(3) -0.001(3)
C1' 0.020(4) 0.018(3) 0.035(4) -0.003(3) 0.004(3) -0.004(3)
C2' 0.032(4) 0.014(4) 0.031(4) 0.001(3) 0.010(3) 0.004(3)
C3' 0.032(5) 0.020(4) 0.035(5) 0.001(3) 0.007(4) 0.005(3)
C4' 0.031(5) 0.029(4) 0.029(4) -0.006(3) 0.007(3) 0.008(3)
C5' 0.031(4) 0.038(5) 0.029(4) -0.003(4) 0.006(3) 0.002(4)
C6' 0.025(4) 0.026(4) 0.040(5) 0.002(4) 0.007(4) -0.003(3)
C7' 0.027(4) 0.023(4) 0.035(4) -0.002(3) 0.004(3) -0.004(3)
C1 0.025(4) 0.044(5) 0.030(4) 0.002(4) -0.003(3) -0.006(3)
C2 0.032(4) 0.041(5) 0.027(4) -0.005(3) 0.000(3) -0.008(3)
C3 0.018(4) 0.025(4) 0.029(4) 0.003(3) 0.007(3) 0.002(3)
C4 0.015(4) 0.025(4) 0.033(4) 0.001(3) 0.005(3) -0.002(3)
C5 0.021(4) 0.015(3) 0.033(4) 0.008(3) 0.006(3) 0.006(3)
C6 0.033(5) 0.036(5) 0.037(5) -0.002(4) 0.008(4) -0.008(4)
C7 0.025(4) 0.018(4) 0.034(4) 0.002(3) 0.013(3) 0.000(3)
C8 0.029(4) 0.018(4) 0.033(4) 0.000(3) 0.012(3) 0.002(3)
C9 0.022(4) 0.030(4) 0.038(5) 0.009(4) 0.011(3) 0.003(3)
C10 0.026(4) 0.036(5) 0.032(4) 0.010(4) 0.003(3) 0.003(3)
C11 0.018(3) 0.025(4) 0.031(4) 0.000(3) 0.006(3) 0.005(3)
C12 0.035(5) 0.029(4) 0.034(4) 0.008(3) 0.011(4) 0.009(3)
C13 0.025(4) 0.021(4) 0.028(4) -0.002(3) 0.008(3) -0.003(3)
C14 0.026(4) 0.020(4) 0.030(4) 0.001(3) 0.008(3) 0.005(3)
C15 0.032(5) 0.030(4) 0.041(5) 0.007(4) 0.017(4) 0.003(4)
C16 0.040(5) 0.024(5) 0.036(4) 0.007(4) 0.017(3) -0.001(4)
C17 0.033(4) 0.027(4) 0.024(4) -0.001(3) 0.004(3) -0.003(3)
C18 0.053(6) 0.024(4) 0.032(5) -0.002(4) 0.013(4) -0.008(4)
C19 0.030(5) 0.052(6) 0.046(6) 0.017(5) 0.003(4) 0.006(4)
C20 0.048(5) 0.023(4) 0.036(5) 0.005(4) 0.007(4) 0.009(4)
C21 0.113(12) 0.055(7) 0.066(8) 0.036(6) 0.052(8) 0.051(8)
C22 0.042(5) 0.026(4) 0.037(5) 0.005(4) 0.006(4) 0.005(4)
C23 0.042(5) 0.036(5) 0.032(5) -0.001(4) 0.002(4) -0.001(4)
C24 0.038(5) 0.030(4) 0.034(5) 0.003(4) 0.009(4) -0.004(4)
C25 0.056(6) 0.036(5) 0.038(5) 0.010(4) 0.019(5) 0.005(4)
C26 0.055(7) 0.058(7) 0.052(6) 0.015(5) 0.009(5) 0.010(6)
C27 0.090(9) 0.031(5) 0.069(8) 0.002(5) 0.039(7) -0.004(6)
C28 0.042(6) 0.056(7) 0.061(7) 0.008(6) 0.018(5) 0.001(5)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C5' 1.903(8) . ?
O1 C1' 1.215(10) . ?
O2 C1' 1.330(9) . ?
O2 C3 1.461(9) . ?
O3 C5 1.436(9) . ?
O3 H3OH 0.8909 . ?
O4 C6 1.193(12) . ?
O5 C9 1.217(11) . ?
C1' C2' 1.496(11) . ?
C2' C7' 1.395(11) . ?
C2' C3' 1.404(11) . ?
C3' C4' 1.374(13) . ?
C3' H3' 0.9300 . ?
C4' C5' 1.368(14) . ?
C4' H4' 0.9300 . ?
C5' C6' 1.401(13) . ?
C6' C7' 1.367(13) . ?
C6' H6' 0.9300 . ?
C7' H7' 0.9300 . ?
C1 C2 1.534(12) . ?
C1 C10 1.568(13) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 C3 1.495(11) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C3 C4 1.513(11) . ?
C3 H3 0.9800 . ?
C4 C5 1.526(11) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C5 C10 1.555(12) . ?
C5 C7 1.581(11) . ?
C6 C7 1.514(12) . ?
C6 H6 0.9300 . ?
C7 C8 1.539(11) . ?
C7 C11 1.550(11) . ?
C8 C9 1.492(13) . ?
C8 C14 1.515(11) . ?
C8 H8 0.9800 . ?
C9 C10 1.540(12) . ?
C10 C19 1.520(12) . ?
C11 C12 1.550(11) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 C13 1.553(12) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.537(12) . ?
C13 C17 1.548(11) . ?
C13 C14 1.548(11) . ?
C14 C15 1.512(11) . ?
C14 H14 0.9800 . ?
C15 C16 1.543(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.559(12) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C20 1.553(12) . ?
C17 H17 0.9800 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 C22 1.494(13) . ?
C20 C21 1.519(16) . ?
C20 H20 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.324(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.500(13) . ?
C23 H23 0.9300 . ?
C24 C28 1.535(14) . ?
C24 C25 1.539(13) . ?
C24 H24 0.9800 . ?
C25 C26 1.523(16) . ?
C25 C27 1.523(16) . ?
C25 H25 0.9800 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1' O2 C3 116.8(6) . . ?
C5 O3 H3OH 112.7 . . ?
O1 C1' O2 124.5(8) . . ?
O1 C1' C2' 122.7(7) . . ?
O2 C1' C2' 112.8(6) . . ?
C7' C2' C3' 120.0(7) . . ?
C7' C2' C1' 122.3(7) . . ?
C3' C2' C1' 117.4(7) . . ?
C4' C3' C2' 120.1(8) . . ?
C4' C3' H3' 120.0 . . ?
C2' C3' H3' 120.0 . . ?
C5' C4' C3' 119.1(8) . . ?
C5' C4' H4' 120.4 . . ?
C3' C4' H4' 120.4 . . ?
C4' C5' C6' 121.7(8) . . ?
C4' C5' Br1 119.3(7) . . ?
C6' C5' Br1 119.0(7) . . ?
C7' C6' C5' 119.4(8) . . ?
C7' C6' H6' 120.3 . . ?
C5' C6' H6' 120.3 . . ?
C6' C7' C2' 119.6(8) . . ?
C6' C7' H7' 120.2 . . ?
C2' C7' H7' 120.2 . . ?
C2 C1 C10 112.5(7) . . ?
C2 C1 H1A 109.1 . . ?
C10 C1 H1A 109.1 . . ?
C2 C1 H1B 109.1 . . ?
C10 C1 H1B 109.1 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 C1 109.2(7) . . ?
C3 C2 H2A 109.8 . . ?
C1 C2 H2A 109.8 . . ?
C3 C2 H2B 109.8 . . ?
C1 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
O2 C3 C2 108.9(7) . . ?
O2 C3 C4 105.5(6) . . ?
C2 C3 C4 111.3(7) . . ?
O2 C3 H3 110.3 . . ?
C2 C3 H3 110.3 . . ?
C4 C3 H3 110.3 . . ?
C3 C4 C5 116.2(6) . . ?
C3 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C3 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
O3 C5 C4 102.7(6) . . ?
O3 C5 C10 110.8(6) . . ?
C4 C5 C10 114.1(7) . . ?
O3 C5 C7 107.2(7) . . ?
C4 C5 C7 117.6(6) . . ?
C10 C5 C7 104.3(6) . . ?
O4 C6 C7 125.2(9) . . ?
O4 C6 H6 117.4 . . ?
C7 C6 H6 117.4 . . ?
C6 C7 C8 112.1(7) . . ?
C6 C7 C11 106.1(7) . . ?
C8 C7 C11 112.4(6) . . ?
C6 C7 C5 107.3(6) . . ?
C8 C7 C5 103.3(6) . . ?
C11 C7 C5 115.7(6) . . ?
C9 C8 C14 121.9(7) . . ?
C9 C8 C7 104.6(7) . . ?
C14 C8 C7 113.6(7) . . ?
C9 C8 H8 105.1 . . ?
C14 C8 H8 105.1 . . ?
C7 C8 H8 105.1 . . ?
O5 C9 C8 127.4(8) . . ?
O5 C9 C10 122.2(8) . . ?
C8 C9 C10 110.4(7) . . ?
C19 C10 C9 111.3(7) . . ?
C19 C10 C5 114.7(7) . . ?
C9 C10 C5 104.2(7) . . ?
C19 C10 C1 108.2(8) . . ?
C9 C10 C1 105.8(7) . . ?
C5 C10 C1 112.2(7) . . ?
C7 C11 C12 112.8(6) . . ?
C7 C11 H11A 109.0 . . ?
C12 C11 H11A 109.0 . . ?
C7 C11 H11B 109.0 . . ?
C12 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C11 C12 C13 111.3(7) . . ?
C11 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
C18 C13 C17 110.3(7) . . ?
C18 C13 C14 113.4(7) . . ?
C17 C13 C14 99.0(6) . . ?
C18 C13 C12 111.6(7) . . ?
C17 C13 C12 115.1(7) . . ?
C14 C13 C12 106.8(6) . . ?
C15 C14 C8 121.6(7) . . ?
C15 C14 C13 103.7(7) . . ?
C8 C14 C13 116.0(7) . . ?
C15 C14 H14 104.6 . . ?
C8 C14 H14 104.6 . . ?
C13 C14 H14 104.6 . . ?
C14 C15 C16 104.2(7) . . ?
C14 C15 H15A 110.9 . . ?
C16 C15 H15A 110.9 . . ?
C14 C15 H15B 110.9 . . ?
C16 C15 H15B 110.9 . . ?
H15A C15 H15B 108.9 . . ?
C15 C16 C17 106.0(6) . . ?
C15 C16 H16A 110.5 . . ?
C17 C16 H16A 110.5 . . ?
C15 C16 H16B 110.5 . . ?
C17 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C13 C17 C20 119.9(7) . . ?
C13 C17 C16 103.3(7) . . ?
C20 C17 C16 111.5(7) . . ?
C13 C17 H17 107.2 . . ?
C20 C17 H17 107.2 . . ?
C16 C17 H17 107.2 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C10 C19 H19A 109.5 . . ?
C10 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C10 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 109.9(8) . . ?
C22 C20 C17 109.8(7) . . ?
C21 C20 C17 112.8(9) . . ?
C22 C20 H20 108.1 . . ?
C21 C20 H20 108.1 . . ?
C17 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C20 126.5(9) . . ?
C23 C22 H22 116.7 . . ?
C20 C22 H22 116.7 . . ?
C22 C23 C24 127.3(9) . . ?
C22 C23 H23 116.4 . . ?
C24 C23 H23 116.4 . . ?
C23 C24 C28 110.3(9) . . ?
C23 C24 C25 112.7(8) . . ?
C28 C24 C25 112.7(8) . . ?
C23 C24 H24 106.9 . . ?
C28 C24 H24 106.9 . . ?
C25 C24 H24 106.9 . . ?
C26 C25 C27 110.9(10) . . ?
C26 C25 C24 110.5(8) . . ?
C27 C25 C24 113.0(10) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
C24 C25 H25 107.4 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 O2 C1' O1 2.9(12) . . . . ?
C3 O2 C1' C2' -179.2(7) . . . . ?
O1 C1' C2' C7' 172.7(8) . . . . ?
O2 C1' C2' C7' -5.3(12) . . . . ?
O1 C1' C2' C3' -2.4(13) . . . . ?
O2 C1' C2' C3' 179.6(8) . . . . ?
C7' C2' C3' C4' 2.6(13) . . . . ?
C1' C2' C3' C4' 177.8(8) . . . . ?
C2' C3' C4' C5' -2.8(14) . . . . ?
C3' C4' C5' C6' 2.2(14) . . . . ?
C3' C4' C5' Br1 -178.6(7) . . . . ?
C4' C5' C6' C7' -1.5(14) . . . . ?
Br1 C5' C6' C7' 179.3(7) . . . . ?
C5' C6' C7' C2' 1.3(13) . . . . ?
C3' C2' C7' C6' -1.9(13) . . . . ?
C1' C2' C7' C6' -176.8(8) . . . . ?
C10 C1 C2 C3 -60.2(9) . . . . ?
C1' O2 C3 C2 92.4(8) . . . . ?
C1' O2 C3 C4 -148.1(7) . . . . ?
C1 C2 C3 O2 176.3(6) . . . . ?
C1 C2 C3 C4 60.4(9) . . . . ?
O2 C3 C4 C5 -170.1(6) . . . . ?
C2 C3 C4 C5 -52.2(9) . . . . ?
C3 C4 C5 O3 160.8(7) . . . . ?
C3 C4 C5 C10 40.8(9) . . . . ?
C3 C4 C5 C7 -81.9(9) . . . . ?
O4 C6 C7 C8 -4.5(14) . . . . ?
O4 C6 C7 C11 118.5(11) . . . . ?
O4 C6 C7 C5 -117.2(11) . . . . ?
O3 C5 C7 C6 36.4(8) . . . . ?
C4 C5 C7 C6 -78.5(9) . . . . ?
C10 C5 C7 C6 154.0(7) . . . . ?
O3 C5 C7 C8 -82.1(7) . . . . ?
C4 C5 C7 C8 163.0(7) . . . . ?
C10 C5 C7 C8 35.4(8) . . . . ?
O3 C5 C7 C11 154.6(6) . . . . ?
C4 C5 C7 C11 39.7(10) . . . . ?
C10 C5 C7 C11 -87.9(8) . . . . ?
C6 C7 C8 C9 -149.5(7) . . . . ?
C11 C7 C8 C9 91.1(8) . . . . ?
C5 C7 C8 C9 -34.3(8) . . . . ?
C6 C7 C8 C14 75.4(9) . . . . ?
C11 C7 C8 C14 -44.0(10) . . . . ?
C5 C7 C8 C14 -169.4(7) . . . . ?
C14 C8 C9 O5 -30.2(14) . . . . ?
C7 C8 C9 O5 -160.6(9) . . . . ?
C14 C8 C9 C10 151.3(7) . . . . ?
C7 C8 C9 C10 20.9(9) . . . . ?
O5 C9 C10 C19 -52.8(12) . . . . ?
C8 C9 C10 C19 125.7(8) . . . . ?
O5 C9 C10 C5 -177.0(9) . . . . ?
C8 C9 C10 C5 1.5(9) . . . . ?
O5 C9 C10 C1 64.5(11) . . . . ?
C8 C9 C10 C1 -117.0(7) . . . . ?
O3 C5 C10 C19 -29.6(10) . . . . ?
C4 C5 C10 C19 85.7(9) . . . . ?
C7 C5 C10 C19 -144.6(8) . . . . ?
O3 C5 C10 C9 92.3(8) . . . . ?
C4 C5 C10 C9 -152.3(7) . . . . ?
C7 C5 C10 C9 -22.6(8) . . . . ?
O3 C5 C10 C1 -153.7(7) . . . . ?
C4 C5 C10 C1 -38.3(9) . . . . ?
C7 C5 C10 C1 91.4(8) . . . . ?
C2 C1 C10 C19 -78.7(9) . . . . ?
C2 C1 C10 C9 162.0(7) . . . . ?
C2 C1 C10 C5 48.9(9) . . . . ?
C6 C7 C11 C12 -74.3(8) . . . . ?
C8 C7 C11 C12 48.5(10) . . . . ?
C5 C7 C11 C12 166.8(7) . . . . ?
C7 C11 C12 C13 -57.4(9) . . . . ?
C11 C12 C13 C18 -66.3(9) . . . . ?
C11 C12 C13 C17 167.0(7) . . . . ?
C11 C12 C13 C14 58.2(9) . . . . ?
C9 C8 C14 C15 50.9(11) . . . . ?
C7 C8 C14 C15 177.4(8) . . . . ?
C9 C8 C14 C13 -76.6(10) . . . . ?
C7 C8 C14 C13 49.9(10) . . . . ?
C18 C13 C14 C15 -68.4(9) . . . . ?
C17 C13 C14 C15 48.5(8) . . . . ?
C12 C13 C14 C15 168.3(7) . . . . ?
C18 C13 C14 C8 67.6(9) . . . . ?
C17 C13 C14 C8 -175.5(7) . . . . ?
C12 C13 C14 C8 -55.8(9) . . . . ?
C8 C14 C15 C16 -168.4(7) . . . . ?
C13 C14 C15 C16 -35.6(9) . . . . ?
C14 C15 C16 C17 8.5(9) . . . . ?
C18 C13 C17 C20 -47.6(11) . . . . ?
C14 C13 C17 C20 -166.8(8) . . . . ?
C12 C13 C17 C20 79.8(10) . . . . ?
C18 C13 C17 C16 77.1(8) . . . . ?
C14 C13 C17 C16 -42.0(7) . . . . ?
C12 C13 C17 C16 -155.5(7) . . . . ?
C15 C16 C17 C13 21.5(9) . . . . ?
C15 C16 C17 C20 151.5(8) . . . . ?
C13 C17 C20 C22 177.1(8) . . . . ?
C16 C17 C20 C22 56.4(10) . . . . ?
C13 C17 C20 C21 -59.9(12) . . . . ?
C16 C17 C20 C21 179.3(10) . . . . ?
C21 C20 C22 C23 101.6(13) . . . . ?
C17 C20 C22 C23 -133.8(10) . . . . ?
C20 C22 C23 C24 -176.7(9) . . . . ?
C22 C23 C24 C28 -131.4(11) . . . . ?
C22 C23 C24 C25 101.7(12) . . . . ?
C23 C24 C25 C26 -69.3(11) . . . . ?
C28 C24 C25 C26 165.0(10) . . . . ?
C23 C24 C25 C27 55.6(11) . . . . ?
C28 C24 C25 C27 -70.1(11) . . . . ?

_refine_diff_density_max         2.172
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.109

_shelx_res_file                  
;
TITL SIR92 run in space group P 21
    shelx.res
    created by SHELXL-2018/3 at 17:12:53 on 04-Mar-2020
CELL  1.54184   7.2587  12.9917  17.3784   90.000   93.103   90.000
ZERR     2.00   0.0001   0.0002   0.0003    0.000    0.002    0.000
LATT  -1
SYMM  - X, 1/2 + Y, - Z
SFAC  C    H    O    BR
UNIT  70 94 10 2
MERG   2
FMAP   2
PLAN -25
SIZE     0.056   0.088   0.224
ACTA
BOND   $H
CONF
L.S.  10
WGHT    0.077400    6.618300
FVAR       4.62849
BR1   4   -0.885681   10.032920    0.898811    11.00000    0.04439    0.04067 =
         0.05542   -0.00993    0.02666   -0.01142
O1    3   -0.285059    0.152980    0.622801    11.00000    0.04285    0.02143 =
         0.05352    0.00214    0.02361   -0.00255
O2    3   -0.228030   -0.016709    0.636431    11.00000    0.02161    0.01927 =
         0.03420   -0.00057    0.00738    0.00068
O3    3    0.032717   -0.247006    0.471748    11.00000    0.04096    0.01381 =
         0.05041    0.00285    0.02022    0.00575
AFIX   3
H3OH  2    0.134259   -0.273627    0.453106    11.00000   -1.50000
AFIX   0
O4    3   -0.092385   -0.205912    0.294742    11.00000    0.06934    0.06670 =
         0.04709   -0.02537    0.01693   -0.04111
O5    3    0.498682   -0.055197    0.434063    11.00000    0.01844    0.07961 =
         0.04339    0.01761    0.00420   -0.00110
C1'   1   -0.309576    0.071103    0.654414    11.00000    0.02020    0.01844 =
         0.03501   -0.00334    0.00401   -0.00426
C2'   1   -0.442240    0.058380    0.716663    11.00000    0.03232    0.01393 =
         0.03127    0.00103    0.01041    0.00351
C3'   1   -0.535288    0.146638    0.740397    11.00000    0.03232    0.02031 =
         0.03450    0.00104    0.00697    0.00491
AFIX  43
H3'   2   -0.510164    0.210269    0.718801    11.00000   -1.20000
AFIX   0
C4'   1   -0.663383    0.139109    0.795475    11.00000    0.03128    0.02872 =
         0.02896   -0.00591    0.00706    0.00842
AFIX  43
H4'   2   -0.721584    0.197713    0.813005    11.00000   -1.20000
AFIX   0
C5'   1   -0.704220    0.044250    0.824207    11.00000    0.03124    0.03784 =
         0.02852   -0.00276    0.00583    0.00218
C6'   1   -0.614202   -0.044888    0.800851    11.00000    0.02548    0.02604 =
         0.04043    0.00186    0.00715   -0.00318
AFIX  43
H6'   2   -0.642032   -0.108400    0.822009    11.00000   -1.20000
AFIX   0
C7'   1   -0.485088   -0.037731    0.746688    11.00000    0.02662    0.02260 =
         0.03514   -0.00183    0.00380   -0.00436
AFIX  43
H7'   2   -0.426189   -0.096563    0.729964    11.00000   -1.20000
AFIX   0
C1    1    0.236845    0.002774    0.552398    11.00000    0.02461    0.04403 =
         0.02988    0.00228   -0.00289   -0.00640
AFIX  23
H1A   2    0.358361    0.015216    0.576603    11.00000   -1.20000
H1B   2    0.210027    0.057924    0.515868    11.00000   -1.20000
AFIX   0
C2    1    0.093953    0.004723    0.614233    11.00000    0.03216    0.04076 =
         0.02672   -0.00485   -0.00026   -0.00764
AFIX  23
H2A   2    0.121334   -0.048980    0.651909    11.00000   -1.20000
H2B   2    0.098495    0.070506    0.640668    11.00000   -1.20000
AFIX   0
C3    1   -0.093991   -0.011791    0.576784    11.00000    0.01783    0.02535 =
         0.02910    0.00263    0.00747    0.00240
AFIX  13
H3    2   -0.125322    0.044152    0.540577    11.00000   -1.20000
AFIX   0
C4    1   -0.106908   -0.114616    0.535995    11.00000    0.01456    0.02508 =
         0.03290    0.00099    0.00524   -0.00249
AFIX  23
H4A   2   -0.226272   -0.118741    0.508244    11.00000   -1.20000
H4B   2   -0.102763   -0.168453    0.574723    11.00000   -1.20000
AFIX   0
C5    1    0.041681   -0.137024    0.479453    11.00000    0.02135    0.01540 =
         0.03342    0.00773    0.00636    0.00609
C6    1   -0.123398   -0.157193    0.350783    11.00000    0.03347    0.03570 =
         0.03683   -0.00185    0.00768   -0.00823
AFIX  43
H6    2   -0.242047   -0.160714    0.368303    11.00000   -1.20000
AFIX   0
C7    1    0.014982   -0.090104    0.395645    11.00000    0.02521    0.01781 =
         0.03385    0.00193    0.01346    0.00033
C8    1    0.209005   -0.097815    0.364582    11.00000    0.02919    0.01812 =
         0.03263    0.00033    0.01193    0.00172
AFIX  13
H8    2    0.224049   -0.170537    0.351315    11.00000   -1.20000
AFIX   0
C9    1    0.337163   -0.080535    0.433398    11.00000    0.02171    0.03041 =
         0.03800    0.00875    0.01058    0.00274
C10   1    0.238625   -0.102215    0.507967    11.00000    0.02612    0.03628 =
         0.03250    0.01011    0.00271    0.00335
C11   1   -0.063182    0.020853    0.390855    11.00000    0.01832    0.02462 =
         0.03073    0.00007    0.00603    0.00504
AFIX  23
H11A  2    0.001289    0.062975    0.429742    11.00000   -1.20000
H11B  2   -0.192539    0.019347    0.402194    11.00000   -1.20000
AFIX   0
C12   1   -0.044014    0.070905    0.310708    11.00000    0.03509    0.02882 =
         0.03371    0.00846    0.01116    0.00923
AFIX  23
H12A  2   -0.091612    0.140648    0.311374    11.00000   -1.20000
H12B  2   -0.116916    0.032369    0.272167    11.00000   -1.20000
AFIX   0
C13   1    0.160454    0.073073    0.288641    11.00000    0.02470    0.02149 =
         0.02781   -0.00246    0.00778   -0.00309
C14   1    0.228853   -0.039801    0.289877    11.00000    0.02633    0.02007 =
         0.02981    0.00102    0.00802    0.00500
AFIX  13
H14   2    0.145821   -0.075389    0.252320    11.00000   -1.20000
AFIX   0
C15   1    0.411107   -0.034274    0.251856    11.00000    0.03154    0.03044 =
         0.04107    0.00676    0.01688    0.00337
AFIX  23
H15A  2    0.441132   -0.099984    0.229179    11.00000   -1.20000
H15B  2    0.509962   -0.014738    0.288766    11.00000   -1.20000
AFIX   0
C16   1    0.380465    0.048990    0.189128    11.00000    0.04048    0.02384 =
         0.03582    0.00663    0.01692   -0.00107
AFIX  23
H16A  2    0.379533    0.018388    0.138196    11.00000   -1.20000
H16B  2    0.477606    0.100271    0.193409    11.00000   -1.20000
AFIX   0
C17   1    0.189797    0.098770    0.203210    11.00000    0.03267    0.02650 =
         0.02415   -0.00066    0.00436   -0.00302
AFIX  13
H17   2    0.096515    0.060525    0.171964    11.00000   -1.20000
AFIX   0
C18   1    0.277912    0.144546    0.341964    11.00000    0.05281    0.02352 =
         0.03176   -0.00213    0.01317   -0.00769
AFIX  33
H18A  2    0.258442    0.127807    0.394713    11.00000   -1.50000
H18B  2    0.405938    0.135717    0.332334    11.00000   -1.50000
H18C  2    0.242720    0.214755    0.332152    11.00000   -1.50000
AFIX   0
C19   1    0.344622   -0.180078    0.558410    11.00000    0.02969    0.05182 =
         0.04555    0.01655    0.00254    0.00622
AFIX  33
H19A  2    0.280139   -0.192064    0.604365    11.00000   -1.50000
H19B  2    0.355040   -0.243545    0.530690    11.00000   -1.50000
H19C  2    0.465629   -0.153798    0.572033    11.00000   -1.50000
AFIX   0
C20   1    0.181366    0.212350    0.175461    11.00000    0.04755    0.02326 =
         0.03563    0.00492    0.00689    0.00905
AFIX  13
H20   2    0.276719    0.251109    0.205164    11.00000   -1.20000
AFIX   0
C21   1   -0.003636    0.262873    0.187482    11.00000    0.11327    0.05471 =
         0.06570    0.03625    0.05247    0.05147
AFIX  33
H21A  2   -0.029734    0.259102    0.240976    11.00000   -1.50000
H21B  2    0.000567    0.333682    0.171882    11.00000   -1.50000
H21C  2   -0.098641    0.227759    0.157184    11.00000   -1.50000
AFIX   0
C22   1    0.223278    0.217821    0.092333    11.00000    0.04207    0.02563 =
         0.03729    0.00494    0.00552    0.00543
AFIX  43
H22   2    0.163657    0.170481    0.059473    11.00000   -1.20000
AFIX   0
C23   1    0.336770    0.283299    0.060773    11.00000    0.04156    0.03555 =
         0.03199   -0.00088    0.00249   -0.00099
AFIX  43
H23   2    0.400925    0.328061    0.094287    11.00000   -1.20000
AFIX   0
C24   1    0.373474    0.293370   -0.023035    11.00000    0.03819    0.02971 =
         0.03407    0.00284    0.00917   -0.00354
AFIX  13
H24   2    0.325546    0.230901   -0.048603    11.00000   -1.20000
AFIX   0
C25   1    0.271162    0.384994   -0.061874    11.00000    0.05584    0.03582 =
         0.03840    0.00957    0.01922    0.00506
AFIX  13
H25   2    0.313099    0.390596   -0.114373    11.00000   -1.20000
AFIX   0
C26   1    0.064268    0.364861   -0.068346    11.00000    0.05504    0.05826 =
         0.05181    0.01529    0.00858    0.01007
AFIX  33
H26A  2    0.040879    0.300286   -0.093895    11.00000   -1.50000
H26B  2    0.017609    0.362485   -0.017732    11.00000   -1.50000
H26C  2    0.003866    0.419116   -0.097493    11.00000   -1.50000
AFIX   0
C27   1    0.313424    0.487037   -0.021541    11.00000    0.09000    0.03148 =
         0.06859    0.00153    0.03918   -0.00433
AFIX  33
H27A  2    0.444369    0.498125   -0.018103    11.00000   -1.50000
H27B  2    0.254400    0.541968   -0.050429    11.00000   -1.50000
H27C  2    0.268143    0.485337    0.029332    11.00000   -1.50000
AFIX   0
C28   1    0.581914    0.295840   -0.033720    11.00000    0.04216    0.05565 =
         0.06093    0.00802    0.01797    0.00134
AFIX  33
H28A  2    0.603458    0.302294   -0.087524    11.00000   -1.50000
H28B  2    0.635727    0.353486   -0.006223    11.00000   -1.50000
H28C  2    0.636947    0.233284   -0.014097    11.00000   -1.50000
AFIX   0
HKLF    4




REM  SIR92 run in space group P 21
REM wR2 = 0.1967, GooF = S = 1.066, Restrained GooF = 1.066 for all data
REM R1 = 0.0674 for 5973 Fo > 4sig(Fo) and 0.0707 for all 6452 data
REM 369 parameters refined using 0 restraints

END

WGHT      0.0773      6.6140

REM Highest difference peak  2.172,  deepest hole -0.480,  1-sigma level  0.109
Q1    1  -1.1406  0.0338  0.8958  11.00000  0.05    2.17
Q2    1  -0.6431  0.0355  0.8992  11.00000  0.05    2.02
Q3    1  -1.3950  0.0339  0.8955  11.00000  0.05    1.78
Q4    1  -0.8719  0.0313  0.8389  11.00000  0.05    0.92
Q5    1  -0.8917  0.0320  0.9601  11.00000  0.05    0.84
Q6    1  -0.5630  0.1543  0.6255  11.00000  0.05    0.44
Q7    1   0.6239 -0.0335  0.2526  11.00000  0.05    0.44
Q8    1   0.1447  0.0218  0.3850  11.00000  0.05    0.43
Q9    1   0.1454  0.0375  0.3135  11.00000  0.05    0.42
Q10   1  -0.4752 -0.0119  0.6309  11.00000  0.05    0.42
Q11   1   0.3463  0.0029  0.6194  11.00000  0.05    0.39
Q12   1   0.6038 -0.0709  0.4255  11.00000  0.05    0.39
Q13   1   0.1748  0.1533  0.6268  11.00000  0.05    0.38
Q14   1  -1.0972  0.0338  0.8288  11.00000  0.05    0.38
Q15   1  -0.1370 -0.0239  0.2596  11.00000  0.05    0.38
Q16   1  -0.5897  0.0729  0.6550  11.00000  0.05    0.37
Q17   1  -0.3830  0.1241  0.7911  11.00000  0.05    0.36
Q18   1  -0.8994  0.1486  0.7885  11.00000  0.05    0.36
Q19   1   0.1237  0.3012 -0.0278  11.00000  0.05    0.35
Q20   1  -0.0430  0.2238  0.1087  11.00000  0.05    0.35
Q21   1  -0.2020 -0.2399  0.4806  11.00000  0.05    0.34
Q22   1   0.1622 -0.2013  0.2958  11.00000  0.05    0.34
Q23   1  -0.1488 -0.0644  0.4325  11.00000  0.05    0.34
Q24   1  -0.2916  0.1469  0.7415  11.00000  0.05    0.34
Q25   1  -0.3478 -0.0438  0.7960  11.00000  0.05    0.33
;
_shelx_res_checksum              58082

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   1  10  14 2273.00 194.629   1
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   1  12   516939.00 1150.30   1
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   2  -6  18 455.244 171.233   1
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   2  -5   023514.90 706.275   1
   2  -5   148708.80 1880.48   1
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   2  -5   331242.30 1735.57   1
   2  -5   4 3217.83 144.234   1
   2  -5   527074.20 1523.51   1
   2  -5   6 9478.26 418.333   1
   2  -5   7 1744.93 180.628   1
   2  -5   8 4648.47 256.837   1
   2  -5   919195.00 852.881   1
   2  -5  1011873.30 543.877   1
   2  -5  11 789.772 210.044   1
   2  -5  12 3169.81 265.026   1
   2  -5  13 3033.78 293.491   1
   2  -5  14 3828.33 300.805   1
   2  -5  15 2643.05  264.03   1
   2  -5  16 1041.47 219.229   1
   2  -5  17 521.973 172.991   1
   2  -5  18 594.822 279.548   1
   2  -5  19 432.542 98.3952   1
   2  -4   021445.90 883.878   1
   2  -4   162072.70 2488.72   1
   2  -4   242079.40 1875.60   1
   2  -4   332480.50 2220.13   1
   2  -4   410264.80 410.879   1
   2  -4   525798.40 1661.29   1
   2  -4   6 4949.15 372.881   1
   2  -4   741819.30 2186.81   1
   2  -4   8 7019.58 300.729   1
   2  -4   910877.70 806.947   1
   2  -4  10 1362.77 239.091   1
   2  -4  1110090.40 668.831   1
   2  -4  12 190.915 210.245   1
   2  -4  13 1969.05 236.394   1
   2  -4  14 331.358  199.43   1
   2  -4  15 1413.21 287.434   1
   2  -4  16 2282.51 257.209   1
   2  -4  17 2651.15 247.403   1
   2  -4  18 816.313 168.588   1
   2  -4  19  731.89 106.705   1
   2  -3   088647.50 3162.57   1
   2  -3   141579.40 1643.12   1
   2  -3   2 5516.19 341.604   1
   2  -3   3 5595.70  301.72   1
   2  -3   420035.80 2609.57   1
   2  -3   580887.30 3167.64   1
   2  -3   616489.20 641.901   1
   2  -3   7 3384.29 174.455   1
   2  -3   8 404.031 96.7075   1
   2  -3   923994.10 1108.35   1
   2  -3  10 3643.52 231.732   1
   2  -3  11 588.354 129.546   1
   2  -3  12 1489.95 246.512   1
   2  -3  13  810.08 198.362   1
   2  -3  14 1362.04 488.304   1
   2  -3  15 4421.35 322.116   1
   2  -3  16 4609.52  331.82   1
   2  -3  17  576.22 201.164   1
   2  -3  18 1501.50 151.831   1
   2  -3  19 183.027 139.754   1
   2  -3  20 2061.47 158.723   1
   2  -2   017727.20 873.477   1
   2  -2   135689.90 3176.00   1
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   2   5  13 2783.81  188.00   1
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   2   5  15 2844.20 198.588   1
   2   5  16 1063.09 146.549   1
   2   5  17 498.886 190.688   1
   2   5  18 570.492 146.475   1
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   2   6   224600.90 741.862   1
   2   6   332579.30 959.386   1
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   2   6   5 5988.94  231.03   1
   2   6   6 199.511 123.256   1
   2   6   723089.80 1117.03   1
   2   6   8 5267.38 352.989   1
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   2   6  1012286.20 526.423   1
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   2   7   426538.30 867.833   1
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   2   7   614594.20 569.091   1
   2   7   7 588.321 139.483   1
   2   7   8 6928.54 279.878   1
   2   7   9 4960.44 267.912   1
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   2   7  11 9928.15 538.007   1
   2   7  12 1070.33 150.794   1
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   2   7  14 1129.69 156.572   1
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   2   8   5 915.502  131.68   1
   2   8   610953.00 515.813   1
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   2   8   915532.10 650.686   1
   2   8  10 3701.78 401.828   1
   2   8  11 7814.10 667.103   1
   2   8  12 439.405 138.673   1
   2   8  13 495.568 118.004   1
   2   8  14 24.5221 131.382   1
   2   8  15  167.81 118.761   1
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   2   9   425029.50 1002.98   1
   2   9   517540.00 701.659   1
   2   9   6 3219.70 240.101   1
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   2   9   818326.80 1015.33   1
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   2   9  10 2207.37 233.037   1
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   2   9  12 610.685 275.736   1
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   2  10   324573.10 907.752   1
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   2  10   5 6121.57 293.785   1
   2  10   6 3894.56 275.411   1
   2  10   7 6864.33 508.925   1
   2  10   8 1634.54 213.274   1
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   2  10  10 4.62949 180.825   1
   2  10  11 4066.19 532.021   1
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   2  10  13 1474.89 171.888   1
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   2  11   4 6866.47 322.223   1
   2  11   5 7818.04 423.891   1
   2  11   6 7658.05 616.583   1
   2  11   7 5103.71 427.323   1
   2  11   8 487.333 290.009   1
   2  11   9 4410.03 378.384   1
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   2  11  13 733.709 126.518   1
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   2  12   313123.40 668.457   1
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   2  12   5 1451.14 344.231   1
   2  12   6 5080.71 317.383   1
   2  12   713275.50  603.14   1
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   2  12   9 833.381 261.244   1
   2  12  10 320.185 149.509   1
   2  12  11 690.446 134.174   1
   2  12  12 170.769 96.2595   1
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   2  13   2 2304.83  218.06   1
   2  13   3 991.181 182.877   1
   2  13   4 6674.28 454.413   1
   2  13   5 3128.24 243.259   1
   2  13   6 3509.22 279.877   1
   2  13   7 309.599 172.619   1
   2  13   8 809.532 259.783   1
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   2  13  10 1113.05 136.773   1
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   2  14   0 485.612 181.368   1
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   2  14   4 178.014 102.355   1
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   2  14   6 2254.06 200.583   1
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   2  14   8 631.685 100.868   1
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   2  15   3  315.89 96.7526   1
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   2  15   5 1470.59 144.293   1
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   3 -15   0 695.028 136.981   1
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   3 -14   1 992.498  179.70   1
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   3 -14   5 825.765  141.10   1
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   3 -14   7 447.551 169.152   1
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   3 -13   0 2077.77 182.305   1
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   3 -13   2 4496.49 321.245   1
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   3 -13   4  418.85 150.016   1
   3 -13   5 5475.69 356.233   1
   3 -13   6 845.402 182.503   1
   3 -13   7 1885.39 201.773   1
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   3 -13  10 154.426 125.734   1
   3 -12   0 2967.68 267.094   1
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   3 -12   2 2979.00  276.84   1
   3 -12   3 4680.45 338.783   1
   3 -12   4 5025.36 299.683   1
   3 -12   5 5355.30 362.732   1
   3 -12   6 1141.83 179.478   1
   3 -12   7 2525.64 214.495   1
   3 -12   8 1087.71 136.495   1
   3 -12   911499.60 639.597   1
   3 -12  10 756.641 154.473   1
   3 -12  11 731.846 132.666   1
   3 -12  12 94.4507 123.356   1
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   3 -11   5 6585.49 403.714   1
   3 -11   6 6824.67 398.103   1
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   3 -10   2 6663.16 394.532   1
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   3 -10   513493.80  914.06   1
   3 -10   6 6469.02  454.05   1
   3 -10   7 6056.10  511.19   1
   3 -10   8 5086.28 383.767   1
   3 -10   9 2258.42 235.432   1
   3 -10  10 4368.56 295.351   1
   3 -10  11 258.408 152.255   1
   3 -10  12 57.8286 130.163   1
   3 -10  13 2221.32 279.504   1
   3 -10  14 298.242 171.463   1
   3 -10  15 52.6013 155.548   1
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   3  -9   4 1516.82 219.154   1
   3  -9   5 9921.15 443.862   1
   3  -9   613831.90 862.118   1
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   3  -9   8 2285.19  672.10   1
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   3  -9  13 253.698 143.865   1
   3  -9  14 932.471 234.366   1
   3  -9  15 715.726 241.885   1
   3  -9  16 125.787 121.115   1
   3  -8   0 5788.25 276.682   1
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   3  -8   2 2215.32 214.809   1
   3  -8   3 9144.71 455.892   1
   3  -8   411994.70 583.117   1
   3  -8   518460.70 757.525   1
   3  -8   6 9671.68 825.264   1
   3  -8   713674.00 548.131   1
   3  -8   8 6262.39 345.691   1
   3  -8   9 3354.80 208.582   1
   3  -8  10 293.295 133.846   1
   3  -8  11 401.936 159.435   1
   3  -8  12 225.298 162.289   1
   3  -8  13 1947.71 203.193   1
   3  -8  14 1816.59 189.156   1
   3  -8  15 116.802 150.907   1
   3  -8  16 135.499 135.115   1
   3  -8  17 187.584 135.328   1
   3  -7   016500.10 642.046   1
   3  -7   135682.30 1290.12   1
   3  -7   2 6831.36 315.795   1
   3  -7   310049.00 411.005   1
   3  -7   414760.80 672.047   1
   3  -7   5 2543.99 153.881   1
   3  -7   625002.10  909.38   1
   3  -7   7 368.764 109.695   1
   3  -7   8 4711.06 255.068   1
   3  -7   9 1648.48 173.325   1
   3  -7  10 5681.19 314.754   1
   3  -7  11 5545.29 395.268   1
   3  -7  12 875.204 156.077   1
   3  -7  13 1600.59 227.789   1
   3  -7  14 857.992 315.563   1
   3  -7  15 479.061 148.928   1
   3  -7  16 458.726 126.788   1
   3  -7  17  410.81 131.045   1
   3  -6   014459.20  473.18   1
   3  -6   122221.10 774.848   1
   3  -6   213430.80 573.198   1
   3  -6   326267.10 1005.19   1
   3  -6   421572.60 826.259   1
   3  -6   5 3110.76 161.358   1
   3  -6   6 2976.11  325.88   1
   3  -6   711888.10 576.835   1
   3  -6   8 4602.71 305.947   1
   3  -6   9 4551.80 290.196   1
   3  -6  10 3124.05 224.565   1
   3  -6  11 3493.80 240.913   1
   3  -6  12 3338.01 334.632   1
   3  -6  13 4488.79 252.509   1
   3  -6  14 1878.52 245.848   1
   3  -6  15 110.515 169.308   1
   3  -6  16 533.278 168.613   1
   3  -6  17 725.382 168.816   1
   3  -6  18 1242.26  421.55   1
   3  -5   0 4377.32  246.77   1
   3  -5   122540.20 709.305   1
   3  -5   229773.20 937.637   1
   3  -5   3 3425.76 355.497   1
   3  -5   4 8720.20 499.778   1
   3  -5   513328.40 480.763   1
   3  -5   6 2642.05 143.425   1
   3  -5   718807.20 772.559   1
   3  -5   8 2625.67 265.859   1
   3  -5   9 1266.70 187.483   1
   3  -5  10 5069.51 258.728   1
   3  -5  11 7551.88 412.701   1
   3  -5  12 1436.34 163.533   1
   3  -5  13 2210.66 186.748   1
   3  -5  14 209.929 185.026   1
   3  -5  15 1591.32 239.567   1
   3  -5  16 396.712 175.317   1
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   3   0   219182.50 780.916   1
   3   0   316518.20 608.922   1
   3   0   487525.40 3452.63   1
   3   0   5 3143.33 154.115   1
   3   0   639887.80 1425.94   1
   3   0   752443.30 1841.53   1
   3   0   830307.10 1409.50   1
   3   0   9 9322.27 372.955   1
   3   0  10 781.349 113.927   1
   3   0  11-15.1361  185.91   1
   3   0  12 3634.70  233.09   1
   3   0  13 690.264 142.699   1
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   3   0  15 5049.40 412.801   1
   3   0  16 730.429  219.81   1
   3   0  17 692.708 194.878   1
   3   0  18 36.1847 157.951   1
   3   0  19 1203.59 158.261   1
   3   1   014905.00 622.688   1
   3   1   154672.90 3210.46   1
   3   1   2 9258.67 420.122   1
   3   1   313406.80  558.04   1
   3   1   4 5900.30 322.875   1
   3   1   5 4980.44 248.365   1
   3   1   626104.90 890.992   1
   3   1   748514.10 1603.85   1
   3   1   8 7109.06 285.552   1
   3   1   9 7374.94  369.53   1
   3   1  10 3464.21 185.893   1
   3   1  11 6933.44 562.073   1
   3   1  12 387.621 115.067   1
   3   1  13 4872.55 478.152   1
   3   1  14 1410.93 245.559   1
   3   1  15 3213.10 321.253   1
   3   1  16 54.1479 185.546   1
   3   1  17 587.217 184.546   1
   3   1  18 572.381 176.668   1
   3   1  19 384.273 121.265   1
   3   2   059686.90 2624.78   1
   3   2   1 7969.34 469.092   1
   3   2   2 4924.82 227.997   1
   3   2   369817.60 2442.10   1
   3   2   4 6862.52 278.669   1
   3   2   5 9328.43 423.822   1
   3   2   622037.00 789.616   1
   3   2   719453.80  752.81   1
   3   2   816171.40 668.873   1
   3   2   9 4396.95 263.851   1
   3   2  10 2270.25 276.551   1
   3   2  11 2607.16 166.894   1
   3   2  12 1473.13 141.969   1
   3   2  13 4167.76 220.984   1
   3   2  14  23.751 114.766   1
   3   2  15 761.831 230.927   1
   3   2  16 287.812 201.782   1
   3   2  17 343.939 127.985   1
   3   2  18 2859.98 233.662   1
   3   3   045094.10 2034.53   1
   3   3   179028.60 2627.94   1
   3   3   225319.60 810.385   1
   3   3   313023.20  412.80   1
   3   3   415378.90 523.153   1
   3   3   527770.40 1061.82   1
   3   3   613378.60 556.085   1
   3   3   733129.90 1594.98   1
   3   3   8 434.064 88.6714   1
   3   3   9 3371.51 184.065   1
   3   3  10 2451.62 160.132   1
   3   3  1111618.90 472.277   1
   3   3  12 5982.87 277.374   1
   3   3  13 853.351 131.289   1
   3   3  14 409.497  121.86   1
   3   3  15 2150.07 205.653   1
   3   3  16 2218.50 196.669   1
   3   3  17 85.8374 119.455   1
   3   3  18 1022.67 183.768   1
   3   3  19-48.4219 183.183   1
   3   4   0 6048.47 282.219   1
   3   4   1 1981.30 159.903   1
   3   4   2 9865.56 323.799   1
   3   4   312288.50 385.767   1
   3   4   445577.60 1405.31   1
   3   4   5 7044.19 272.109   1
   3   4   6 3706.65 194.843   1
   3   4   7 9042.27 599.891   1
   3   4   812263.50 797.224   1
   3   4   9 5627.76 272.202   1
   3   4  10 7103.51 524.398   1
   3   4  11 6479.47 293.339   1
   3   4  12 2927.68 184.635   1
   3   4  13 3219.29 194.072   1
   3   4  14 1169.63 137.592   1
   3   4  15 1260.14 144.036   1
   3   4  16 1211.03 166.226   1
   3   4  17-37.5769 216.924   1
   3   4  18 917.246 167.048   1
   3   4  19 140.396 162.982   1
   3   5   0 2665.54 127.487   1
   3   5   122258.40 782.344   1
   3   5   229008.90 965.281   1
   3   5   3 2996.44 144.974   1
   3   5   4 8748.59 312.004   1
   3   5   512245.50 431.857   1
   3   5   6 3869.44  179.26   1
   3   5   715938.60 723.407   1
   3   5   8 2428.31 161.039   1
   3   5   9 1094.81 173.255   1
   3   5  10 4860.41 240.456   1
   3   5  11 6844.29 313.372   1
   3   5  12 1222.91 142.481   1
   3   5  13 2183.48 149.227   1
   3   5  14 58.8056 103.246   1
   3   5  15 1702.17 154.047   1
   3   5  16 598.352  119.06   1
   3   5  17 218.794  135.15   1
   3   5  18 586.946 126.837   1
   3   6   011982.50 411.188   1
   3   6   115555.50 559.251   1
   3   6   211189.80 425.982   1
   3   6   326499.30 925.416   1
   3   6   419699.70 864.162   1
   3   6   5 2875.40 193.399   1
   3   6   6 1996.49 138.832   1
   3   6   711439.30  908.51   1
   3   6   8 4522.60 318.973   1
   3   6   9 5066.48 308.117   1
   3   6  10 2604.13 226.251   1
   3   6  11 3396.75  200.65   1
   3   6  12 3670.45 307.396   1
   3   6  13 4470.66 256.989   1
   3   6  14 1844.26 136.802   1
   3   6  15 96.6578  113.79   1
   3   6  16 635.437 111.712   1
   3   6  17 844.922 159.037   1
   3   7   014445.30 505.016   1
   3   7   133293.20 1114.79   1
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   3   7   3 8973.43 330.212   1
   3   7   413023.50 1312.98   1
   3   7   5 2166.22 264.769   1
   3   7   625690.30 940.237   1
   3   7   7 234.484 118.779   1
   3   7   8 4810.75 418.356   1
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   3   7  10 5469.94 492.557   1
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   3   7  12 775.031 123.701   1
   3   7  13 1649.11 135.512   1
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   3   7  15 335.343 110.278   1
   3   7  16 486.799  127.11   1
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   3   8   8 5578.48 523.804   1
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   3   9   0 8918.71  326.91   1
   3   9   123616.70 767.115   1
   3   9   214487.70  477.36   1
   3   9   314155.90 574.431   1
   3   9   4 1066.85 178.982   1
   3   9   5 8161.46 552.108   1
   3   9   611703.00  730.90   1
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   3   9  11 866.125 144.559   1
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   3   9  13 392.771 110.155   1
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   3   9  15 948.493 171.857   1
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   3  10   7 5506.30 1097.47   1
   3  10   8 5474.11 404.781   1
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   3  13   4 187.657  129.06   1
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   3  13   6 596.887 197.985   1
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   3  14   0 2397.06  298.02   1
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   3  14   3 393.739 132.513   1
   3  14   4 501.476 134.212   1
   3  14   5 549.158 156.125   1
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   4  -8  12 617.016 182.576   1
   4  -8  13 1828.85 203.554   1
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   4  -7  11 1704.77 228.587   1
   4  -7  12 4997.15 719.871   1
   4  -7  13 1980.40 219.405   1
   4  -7  14 172.657 237.337   1
   4  -7  15 280.151 218.545   1
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   4  -6   319387.80 764.304   1
   4  -6   420796.90 796.645   1
   4  -6   5 4733.19 233.477   1
   4  -6   6 8343.88 324.935   1
   4  -6   7 2944.66  169.90   1
   4  -6   8 1766.89  169.72   1
   4  -6   911354.70 494.912   1
   4  -6  10 8470.53  474.72   1
   4  -6  11 6412.73 392.355   1
   4  -6  12 1201.01 162.091   1
   4  -6  13 1900.20 232.637   1
   4  -6  14 3858.89 281.786   1
   4  -6  15 1175.59 207.764   1
   4  -6  16  716.40  149.57   1
   4  -6  17 423.801 156.686   1
   4  -5   0 1025.40 118.783   1
   4  -5   115141.50 533.691   1
   4  -5   215005.90 582.163   1
   4  -5   312754.60 550.318   1
   4  -5   4 7777.15 294.771   1
   4  -5   5 3163.72 180.105   1
   4  -5   619356.90 695.651   1
   4  -5   726750.70 1089.17   1
   4  -5   8 3979.46  339.10   1
   4  -5   9 1819.22 165.997   1
   4  -5  10 824.523 203.462   1
   4  -5  11 3127.16 468.985   1
   4  -5  12 4328.66 1275.38   1
   4  -5  13 4907.60 1273.75   1
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   4   1   814451.50 2002.97   1
   4   1   910642.70  706.11   1
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   4   1  16 3216.43  393.94   1
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   4   2   429506.00 977.629   1
   4   2   515531.30 587.112   1
   4   2   613196.30 781.517   1
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   4   2  1041726.40 2960.35   1
   4   2  11 5008.74 427.193   1
   4   2  12 2492.88 310.348   1
   4   2  13 3904.74 251.952   1
   4   2  14 2855.12 297.823   1
   4   2  16 644.483 275.295   1
   4   2  17 90.2495 133.614   1
   4   2  18 1376.67 227.112   1
   4   3   0 8610.42 330.164   1
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   4   3   218332.50 773.554   1
   4   3   323526.20 981.745   1
   4   3   4 2230.62 129.616   1
   4   3   5 4065.43 243.307   1
   4   3   6 9713.04 447.905   1
   4   3   726487.80 2046.73   1
   4   3   8 5789.05 484.437   1
   4   3   910982.90 527.179   1
   4   3  10 2462.46 210.297   1
   4   3  1113041.00 870.302   1
   4   3  12 3847.14 380.778   1
   4   3  13 4018.65 370.785   1
   4   3  14 797.812 213.378   1
   4   3  16 1906.06 254.363   1
   4   3  17 1861.58 869.604   1
   4   3  18 833.489 185.658   1
   4   4   077325.60 3267.09   1
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   4   4   215159.00 530.436   1
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   4   4   419662.00 1108.59   1
   4   4   521859.80 1365.23   1
   4   4   6 5135.88 277.022   1
   4   4   7 5695.80  322.69   1
   4   4   8 1772.24 198.663   1
   4   4   912860.00 611.352   1
   4   4  1017975.10 1805.18   1
   4   4  11 4191.97 412.531   1
   4   4  12 2010.67 316.541   1
   4   4  13 4472.80 392.789   1
   4   4  14 5581.44  433.14   1
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   4   4  16 1250.86 219.908   1
   4   4  17 196.271 121.698   1
   4   4  18 461.022 139.887   1
   4   5   0 1248.44 112.065   1
   4   5   117859.60 730.295   1
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   4   5   313678.40 456.164   1
   4   5   410244.80 376.839   1
   4   5   5 3369.41 272.709   1
   4   5   619548.80 892.826   1
   4   5   727164.00 1968.39   1
   4   5   8 4601.77 287.918   1
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   4   5  10  458.17 274.413   1
   4   5  11 2864.75 353.361   1
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   4   5  13 4824.40 311.188   1
   4   5  14 1009.08 168.767   1
   4   5  15 3320.59 328.091   1
   4   5  16 208.779 173.376   1
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   4   6   019836.60  740.92   1
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   4   6   319805.30 628.572   1
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   4   6   912620.80 1115.28   1
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   4   6  11 5785.71 497.879   1
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   4   7   0 4767.49 267.507   1
   4   7   114377.50 534.538   1
   4   7   211340.90  402.73   1
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   4   7   415772.60  514.50   1
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   4   7   614490.30 1392.96   1
   4   7   7 7609.52  441.48   1
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   4   8   511077.70 433.505   1
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   5  -3  13 3017.35 397.584   1
   5  -3  14 375.564 153.374   1
   5  -3  15 277.151 205.557   1
   5  -3  16 39.9062 166.919   1
   5  -2   023021.70  890.97   1
   5  -2   116849.40 652.706   1
   5  -2   228452.40 1303.38   1
   5  -2   312199.30 571.356   1
   5  -2   4 2210.08 173.893   1
   5  -2   5 3442.40 272.732   1
   5  -2   6 3278.70 345.188   1
   5  -2   7 5935.66 676.315   1
   5  -2   8 2808.08  192.96   1
   5  -2   9 1784.14 170.663   1
   5  -2  10 709.106 145.379   1
   5  -2  11 185.634 131.829   1
   5  -2  12 3723.22 556.076   1
   5  -2  13 607.761 174.848   1
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   5   0   6 9847.29 482.406   1
   5   0   7 331.109 178.064   1
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   5   0   9 8835.48 549.619   1
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   5   0  13 174.642 199.208   1
   5   0  14 295.175 197.414   1
   5   0  15 596.209  144.45   1
   5   0  16 310.481 184.627   1
   5   0  17 76.0458 105.379   1
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   5   1   6 4008.59 285.849   1
   5   1   7 6970.32 506.259   1
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   5   1  11 319.321 142.583   1
   5   1  12 4323.96 251.539   1
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   5   1  15 94.7132 129.816   1
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   5   2   227659.50 1083.80   1
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   5   3   4 9151.01 318.811   1
   5   3   5 5124.02 452.008   1
   5   3   6 2774.45  244.94   1
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   5   3  12 3697.13  272.99   1
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   5   4   415911.50 576.861   1
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   5   4   6 9534.31 580.079   1
   5   4   7 2393.60 296.279   1
   5   4   8  273.66 225.063   1
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   5   4  11 961.925 298.867   1
   5   4  12 2974.38  347.57   1
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   5   5   215135.80 763.457   1
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   5   5   7  269.09 223.986   1
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   5   5  11 1029.56 287.637   1
   5   5  12 2974.18 352.114   1
   5   5  13 1502.25 290.755   1
   5   5  14 755.234 126.119   1
   5   5  15 29.2661 155.725   1
   5   5  16 260.762 110.491   1
   5   6   018636.60 770.616   1
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   5   6   2 5033.96  383.26   1
   5   6   3 1172.68 225.982   1
   5   6   4 502.387 123.633   1
   5   6   5 1913.41 152.112   1
   5   6   6 4568.71 449.826   1
   5   6   7 5430.56 318.252   1
   5   6   8 139.726 151.789   1
   5   6   9 2086.60 236.525   1
   5   6  10 5218.82 345.212   1
   5   6  11 616.345 185.447   1
   5   6  12 192.727  228.14   1
   5   6  13 301.035 147.143   1
   5   6  14 997.597 211.365   1
   5   6  15 462.053 144.566   1
   5   7   0 3723.08 305.183   1
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   5   7   211608.00  499.20   1
   5   7   3 6666.21 303.445   1
   5   7   4 2007.87 287.928   1
   5   7   5 569.684 153.181   1
   5   7   6 419.311 148.883   1
   5   7   7 2900.53 227.475   1
   5   7   8 2465.64 206.513   1
   5   7   9 87.6093 187.283   1
   5   7  10 3040.06 255.496   1
   5   7  11 1059.12 183.911   1
   5   7  12 1622.81 188.722   1
   5   7  13 565.272 136.636   1
   5   7  14 597.625 167.274   1
   5   8   012793.00 599.179   1
   5   8   1 5105.04  269.72   1
   5   8   2 1416.02 219.008   1
   5   8   3 1809.61 188.483   1
   5   8   4 951.885 142.383   1
   5   8   5 8540.13 1185.00   1
   5   8   6 1202.24  158.78   1
   5   8   7 912.809 157.415   1
   5   8   8 1888.77 283.618   1
   5   8   9 706.492 183.878   1
   5   8  10 4932.93 318.506   1
   5   8  11 2878.71 230.802   1
   5   8  12 193.192 132.364   1
   5   8  13 684.617 167.043   1
   5   9   0 2591.25 152.418   1
   5   9   1 4882.38 268.867   1
   5   9   2 1306.64  340.92   1
   5   9   316817.10 867.741   1
   5   9   4 2017.59  337.24   1
   5   9   5 131.055 134.907   1
   5   9   6 2406.69 229.373   1
   5   9   7 2016.08 275.478   1
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   5   9  11 230.976 192.258   1
   5   9  12 579.675 111.114   1
   5  10   0 6218.39  330.00   1
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   5  10   2 1757.05 212.695   1
   5  10   3 1741.61 215.867   1
   5  10   4 5104.73 1357.77   1
   5  10   5 706.989  129.39   1
   5  10   6 1877.85  402.67   1
   5  10   7-3.41071 180.108   1
   5  10   8 57.4769 174.089   1
   5  10   9 1511.43 170.111   1
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   5  10  11 767.279 163.638   1
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   5  11   5 391.811  234.53   1
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   5  12   0 1388.62 233.042   1
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   5  12   2 1898.04 248.949   1
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   5  12   4 1394.11 230.948   1
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   5  12   6 4077.29 356.056   1
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   6   0   7 5240.24 752.472   1
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   6   0  10 363.873 295.776   1
   6   0  11 852.575 182.699   1
   6   0  12 447.613 148.929   1
   6   0  13 1521.64 246.406   1
   6   0  14 149.439 160.206   1
   6   1   0 4588.27 188.895   1
   6   1   1 8084.06 398.047   1
   6   1   2 3859.46 199.713   1
   6   1   3 7860.44 362.336   1
   6   1   4 2145.25 326.931   1
   6   1   5 7643.76 591.724   1
   6   1   6-23.3909 280.883   1
   6   1   7 65.8135 164.331   1
   6   1   8 608.101 298.497   1
   6   1   9 1921.11 320.271   1
   6   1  10 500.713 189.155   1
   6   1  11 563.644 177.726   1
   6   1  12 80.4254 147.521   1
   6   1  13 1036.30 230.974   1
   6   1  14 2828.18  271.18   1
   6   1  15 744.776 154.165   1
   6   2   0 5775.76  225.54   1
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   6   2   230396.70 1090.99   1
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   6   2   4 8009.47 1075.42   1
   6   2   5 4436.19  466.94   1
   6   2   6 3309.83  284.32   1
   6   2   7 2551.31 286.271   1
   6   2   8 30.4767 270.703   1
   6   2   9 399.253 280.673   1
   6   2  10 55.8993  181.59   1
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   6   2  13 770.651 134.697   1
   6   2  14  252.50 141.009   1
   6   2  15 439.388 131.164   1
   6   3   019483.10  720.01   1
   6   3   1 3843.11 177.342   1
   6   3   2 4039.40 280.317   1
   6   3   310129.30  637.04   1
   6   3   419770.80 836.339   1
   6   3   5 4348.52  381.35   1
   6   3   6 131.527 197.829   1
   6   3   7 4434.03 1696.30   1
   6   3   8 2785.93 434.326   1
   6   3   9 822.215 303.776   1
   6   3  10 2062.95 237.336   1
   6   3  11 929.183 185.128   1
   6   3  12 1238.99 176.562   1
   6   3  13 1766.13 557.256   1
   6   3  14 1013.17 163.564   1
   6   3  15 873.952 131.955   1
   6   4   0 4953.01 202.228   1
   6   4   1 1929.28  128.37   1
   6   4   210487.10 522.592   1
   6   4   3 5673.61 307.304   1
   6   4   4 3848.52 249.243   1
   6   4   5 247.368 195.408   1
   6   4   6 5599.36 829.768   1
   6   4   7 365.169 200.861   1
   6   4   8 3757.13 359.346   1
   6   4   9 105.396  272.22   1
   6   4  10 153.498 183.733   1
   6   4  11 532.563 170.047   1
   6   4  12 608.849 124.104   1
   6   4  13 435.734  166.40   1
   6   5   0 9129.61 355.518   1
   6   5   1 1403.98 148.018   1
   6   5   2 1962.50 145.777   1
   6   5   3 529.272 102.813   1
   6   5   4 9742.14 520.053   1
   6   5   5 2234.27 187.682   1
   6   5   6 1002.08  165.50   1
   6   5   7 2041.22 226.697   1
   6   5   8 2782.29  222.88   1
   6   5   9 99.8805 215.575   1
   6   5  10 5021.89 274.423   1
   6   5  11 1539.99 154.456   1
   6   5  12 458.815 118.231   1
   6   5  13 65.3332 80.4575   1
   6   5  14 374.831  116.95   1
   6   6   0 8011.69  517.20   1
   6   6   1 5421.95 306.114   1
   6   6   220306.10 878.184   1
   6   6   3 560.718 126.018   1
   6   6   4  162.18  117.11   1
   6   6   5 2157.65 177.875   1
   6   6   6 3557.64 379.508   1
   6   6   7 1950.88 171.271   1
   6   6   8 2761.76  221.80   1
   6   6   9 7.76993 196.413   1
   6   6  10 325.824 129.451   1
   6   6  11 276.623 118.099   1
   6   6  12 774.002 107.761   1
   6   6  13 1761.17 189.016   1
   6   7   0 3297.50 202.997   1
   6   7   1 3137.72 270.892   1
   6   7   2 1822.12 176.106   1
   6   7   3 510.277  140.50   1
   6   7   4 4120.90 409.393   1
   6   7   5 3173.59 346.101   1
   6   7   6 1271.64 172.983   1
   6   7   7 2535.28 292.065   1
   6   7   8 528.523 132.742   1
   6   7   9 1368.90  226.35   1
   6   7  10 1825.29 153.723   1
   6   7  11 852.947 114.932   1
   6   7  12 132.926 76.9109   1
   6   8   0 2460.63  267.29   1
   6   8   1 4660.07 251.503   1
   6   8   2 6987.72 383.226   1
   6   8   3 601.906 142.077   1
   6   8   4 368.022 173.436   1
   6   8   5 1264.30 251.518   1
   6   8   6 249.376 116.659   1
   6   8   7 2002.15 198.046   1
   6   8   8 528.145 156.178   1
   6   8   9 658.387 173.992   1
   6   8  10 1096.41 115.314   1
   6   8  11  200.15 91.7536   1
   6   9   0 9153.05 404.217   1
   6   9   1 1926.52 196.935   1
   6   9   2 183.029 151.204   1
   6   9   3 3830.90 265.439   1
   6   9   4 1861.65 194.599   1
   6   9   5 3091.80 252.693   1
   6   9   6 88.6003 98.0119   1
   6   9   7 359.148 193.619   1
   6   9   8 347.745 130.416   1
   6   9   9 867.314 131.438   1
   6   9  10 177.957 125.274   1
   6  10   0 392.559 214.999   1
   6  10   1 6365.80 1439.33   1
   6  10   2 862.811 159.223   1
   6  10   3 1369.95 161.967   1
   6  10   4 1674.20  169.87   1
   6  10   5 448.276 220.102   1
   6  10   6 2877.41 295.311   1
   6  10   7 959.209 196.401   1
   6  10   8 127.222 97.5214   1
   6  11   0 1693.60 226.275   1
   6  11   1 2349.08 247.237   1
   6  11   2 90.5005 99.0363   1
   6  11   3 52.0871  92.614   1
   6  11   4 2029.96 219.583   1
   6  11   5 931.175 159.895   1
   7 -10   0 622.523 146.339   1
   7 -10   1 1123.20  166.27   1
   7  -9   0 3212.93 270.598   1
   7  -9   1 2357.43  217.68   1
   7  -9   2 2991.04 198.453   1
   7  -9   3 1292.42 212.977   1
   7  -9   4 653.548 172.853   1
   7  -9   5 912.058 166.748   1
   7  -8   0 1380.32 169.875   1
   7  -8   1 2517.71 200.837   1
   7  -8   2 945.261 150.562   1
   7  -8   3 5974.04 490.455   1
   7  -8   4 3947.04 375.609   1
   7  -8   5 1445.65 232.802   1
   7  -8   6 599.099 183.385   1
   7  -8   7 1024.68 172.476   1
   7  -7   0 1818.69  189.02   1
   7  -7   1 5843.87 337.935   1
   7  -7   2 3859.22 786.935   1
   7  -7   3 369.879 165.117   1
   7  -7   4 2645.10 316.841   1
   7  -7   5 2544.46 313.288   1
   7  -7   6 346.184 218.135   1
   7  -7   7  868.82 219.942   1
   7  -6   0 1695.45 138.857   1
   7  -6   1 3196.64 507.016   1
   7  -6   2 2534.72 232.816   1
   7  -6   3 2475.86 231.636   1
   7  -6   4 1920.00 214.566   1
   7  -6   5 583.909  170.74   1
   7  -6   6 1808.55 198.507   1
   7  -6   7 3766.68 253.489   1
   7  -6   8 480.334 225.133   1
   7  -6  10 104.897 137.569   1
   7  -5   0 6160.31 308.508   1
   7  -5   1 3783.22 378.551   1
   7  -5   2 6884.85 500.842   1
   7  -5   3 986.753 260.408   1
   7  -5   4 2513.18 231.089   1
   7  -5   5 1324.92 193.092   1
   7  -5   6 3398.80 260.755   1
   7  -5   7 1810.78 298.523   1
   7  -5   8 1188.78 168.541   1
   7  -5   9 518.683 130.251   1
   7  -5  10  51.617 168.368   1
   7  -5  11 1577.14 184.304   1
   7  -4   0 2797.53 252.275   1
   7  -4   1 2345.47 186.005   1
   7  -4   2 4718.21  503.91   1
   7  -4   3 4499.10 415.133   1
   7  -4   4 4243.79 300.137   1
   7  -4   5 2617.01 312.487   1
   7  -4   6 2778.67 262.988   1
   7  -4   7 1936.43 210.176   1
   7  -4   8 745.613 167.801   1
   7  -4   9 580.994 174.473   1
   7  -4  10 333.867 202.877   1
   7  -4  11 25.7882 158.621   1
   7  -3   017688.30 1342.09   1
   7  -3   1 2260.79 181.461   1
   7  -3   2 3852.38 230.115   1
   7  -3   3 596.328 255.114   1
   7  -3   4 4837.55 443.503   1
   7  -3   5 2468.43  241.55   1
   7  -3   6 1777.14 242.604   1
   7  -3   7 1104.99 225.648   1
   7  -3   8 396.259 169.244   1
   7  -3   9 745.534 202.053   1
   7  -3  10 847.202 298.255   1
   7  -3  11 1417.29 225.202   1
   7  -3  12 129.296 127.874   1
   7  -2   0 3642.30 264.585   1
   7  -2   1 3005.11 324.157   1
   7  -2   2 3012.99 199.782   1
   7  -2   3 3341.32 287.923   1
   7  -2   4  735.72  274.02   1
   7  -2   5 4585.92 319.583   1
   7  -2   6 1582.93 382.476   1
   7  -2   7 3097.30 257.609   1
   7  -2   8 1289.15 195.983   1
   7  -2   9 484.748 214.059   1
   7  -2  10 588.842 148.534   1
   7  -2  11 201.606 191.077   1
   7  -2  12 148.216 141.795   1
   7  -1   0 7171.63 303.483   1
   7  -1   1 8266.25 488.238   1
   7  -1   2 2687.83 244.861   1
   7  -1   3 2089.97 548.776   1
   7  -1   4 1287.28 295.241   1
   7  -1   5 5217.92  473.19   1
   7  -1   6 1858.92  244.46   1
   7  -1   7 1547.97 385.398   1
   7  -1   8 1082.19 420.944   1
   7  -1   9 725.463 228.734   1
   7  -1  10 948.789 207.552   1
   7  -1  11 387.378 173.542   1
   7  -1  12 517.173 168.433   1
   7   0   0 2286.91 199.139   1
   7   0   1 2611.32 238.701   1
   7   0   2 4571.38 425.544   1
   7   0   3 1656.00 322.446   1
   7   0   4 1174.88 216.119   1
   7   0   5 1584.29 313.004   1
   7   0   6 1546.55 254.598   1
   7   0   7 266.957 184.254   1
   7   0   8 4219.97 306.215   1
   7   0   9 475.779 242.722   1
   7   0  10 391.494 197.354   1
   7   0  11 874.406  135.30   1
   7   0  12  169.72 155.319   1
   7   1   0 7524.19 345.604   1
   7   1   1 7111.41 336.301   1
   7   1   2 2934.39 210.266   1
   7   1   3 2328.37 391.638   1
   7   1   4 1613.27 308.154   1
   7   1   5 4573.72  446.07   1
   7   1   6 1756.10 314.162   1
   7   1   7 1152.92 613.571   1
   7   1   8 1055.50 225.298   1
   7   1   9 1294.16 253.145   1
   7   1  10 956.903 222.837   1
   7   1  11 459.179 128.719   1
   7   1  12 548.181 168.005   1
   7   2   0 4403.65 297.813   1
   7   2   1 2826.17 201.949   1
   7   2   2 2977.73 212.411   1
   7   2   3 2969.75 303.284   1
   7   2   4 659.769 201.984   1
   7   2   5 4265.31 466.734   1
   7   2   6 966.732 283.724   1
   7   2   7 2967.59 366.552   1
   7   2   8 1228.25 205.458   1
   7   2   9 302.497 223.434   1
   7   2  10 496.452 213.037   1
   7   2  11 269.328 122.814   1
   7   2  12 225.591 131.439   1
   7   3   017279.10 786.231   1
   7   3   1 2405.22 207.719   1
   7   3   2 3160.40 265.242   1
   7   3   3 608.076 188.704   1
   7   3   4 5163.79  335.67   1
   7   3   5 2428.30 202.504   1
   7   3   6 1562.79 214.434   1
   7   3   7 606.137 260.421   1
   7   3   8 210.715 172.173   1
   7   3   9  568.58 238.827   1
   7   3  10 748.565 137.897   1
   7   3  11 1318.60 130.243   1
   7   3  12 163.145 84.9596   1
   7   4   0 3091.26 203.483   1
   7   4   1 2151.38  151.39   1
   7   4   2 4101.31  361.05   1
   7   4   3 3922.45 281.298   1
   7   4   4 4431.36 256.921   1
   7   4   5 2485.18 197.626   1
   7   4   6 2074.01 201.008   1
   7   4   7 1911.58 357.686   1
   7   4   8 609.081 153.516   1
   7   4   9 357.413 133.678   1
   7   4  10 284.838 116.874   1
   7   4  11 195.478 78.4748   1
   7   5   0 6251.90  266.04   1
   7   5   1 4586.78 217.227   1
   7   5   2 6380.59 349.572   1
   7   5   3  658.24 174.288   1
   7   5   4 1803.03  269.74   1
   7   5   5 1259.00 156.944   1
   7   5   6 2856.73  196.68   1
   7   5   7 777.653 133.322   1
   7   5   8 407.239 380.111   1
   7   5   9 755.363 112.954   1
   7   5  10 11.8718 94.1182   1
   7   5  11 1067.76 158.661   1
   7   6   0 1738.94 129.823   1
   7   6   1 2782.88 286.919   1
   7   6   2 2041.16 189.571   1
   7   6   3 1848.24 165.649   1
   7   6   4 1365.06 259.886   1
   7   6   5 265.772 129.782   1
   7   6   6 1075.80 141.962   1
   7   6   7 4580.33 297.237   1
   7   6   8 211.358 195.006   1
   7   6   9 401.158 184.388   1
   7   6  10 13.6801 124.175   1
   7   7   0 2178.36 290.644   1
   7   7   1 5789.89 574.701   1
   7   7   2 2466.84 273.446   1
   7   7   3 137.828 120.021   1
   7   7   4 2424.92 173.031   1
   7   7   5 2268.05 165.744   1
   7   7   6 35.7035 109.862   1
   7   7   7 691.521  140.63   1
   7   7   8  102.67 113.646   1
   7   7   9 400.047 137.377   1
   7   8   0 1277.80 231.551   1
   7   8   1 1596.49 259.102   1
   7   8   2 757.121 109.436   1
   7   8   3 5099.40 328.202   1
   7   8   4 3183.50 181.271   1
   7   8   5 1083.86  238.61   1
   7   8   6 38.9675 111.313   1
   7   8   7 930.311 117.745   1
   7   9   0 3126.69  298.40   1
   7   9   1 1681.59 227.183   1
   7   9   2 2982.52 277.488   1
   7   9   3 611.058 164.424   1
   7   9   4 607.061 127.386   1
   7  10   0 579.573 140.365   1
   7  10   1 189.525  120.32   1
   8  -7   0 768.355 144.742   1
   8  -7   1 1683.51  179.98   1
   8  -6   0 1225.29 186.007   1
   8  -6   1 1001.68  171.98   1
   8  -6   2  293.33 133.058   1
   8  -6   3 1339.46 155.548   1
   8  -5   0 731.915 137.217   1
   8  -5   1 1962.73 231.894   1
   8  -5   2 1270.25  182.27   1
   8  -5   3 2557.37 255.198   1
   8  -5   4 373.806 115.647   1
   8  -5   5 889.391 232.052   1
   8  -5   6 1423.29 177.726   1
   8  -4   0 2452.70 192.017   1
   8  -4   1 2097.13 302.009   1
   8  -4   2 555.331 137.926   1
   8  -4   3 2261.84 244.115   1
   8  -4   4 1852.51 235.791   1
   8  -4   5  909.24 140.689   1
   8  -4   6 660.971 125.343   1
   8  -4   7 414.927 94.5137   1
   8  -3   0 333.108 218.185   1
   8  -3   1 2622.48 300.952   1
   8  -3   2 1664.62  339.13   1
   8  -3   3 1419.99 501.267   1
   8  -3   4 299.042 190.566   1
   8  -3   5 2331.32 214.019   1
   8  -3   6 1410.70 252.894   1
   8  -3   7 2769.57 191.455   1
   8  -3   8 700.097 151.857   1
   8  -2   0 6633.21 505.854   1
   8  -2   1 864.165 247.592   1
   8  -2   2 696.074 151.058   1
   8  -2   3 3518.05 243.458   1
   8  -2   4 2280.73 266.604   1
   8  -2   5 2151.45 268.222   1
   8  -2   6 1479.40 170.097   1
   8  -2   7 936.656 134.697   1
   8  -2   8 274.296 100.034   1
   8  -1   0 1715.31 261.207   1
   8  -1   1 2219.94 290.569   1
   8  -1   2 3267.04 231.583   1
   8  -1   3 1888.11 192.574   1
   8  -1   4 575.882 210.888   1
   8  -1   5 792.047 213.909   1
   8  -1   6 1291.38 329.471   1
   8  -1   7 1256.09 150.782   1
   8  -1   8 1868.49 219.029   1
   8  -1   9 660.812 143.094   1
   8   0   0 3646.13 341.911   1
   8   0   1 146.905 218.496   1
   8   0   2 1110.95 161.982   1
   8   0   3 1391.62 174.875   1
   8   0   4 1424.88 439.595   1
   8   0   5 1409.28 244.578   1
   8   0   6 220.999 194.064   1
   8   0   7 1902.44 226.853   1
   8   0   8 267.284 112.447   1
   8   0   9 1167.65  169.16   1
   8   1   0 2084.77 267.099   1
   8   1   1 2313.62 287.778   1
   8   1   2 3414.00 331.492   1
   8   1   3 1802.33 182.601   1
   8   1   4 527.799  147.88   1
   8   1   5 802.945 185.638   1
   8   1   6 1893.28 249.979   1
   8   1   7 1314.79 154.381   1
   8   1   8 1724.76 150.485   1
   8   1   9 510.806 129.484   1
   8   2   0 6781.23 378.423   1
   8   2   1 881.918 210.225   1
   8   2   2 762.904 145.124   1
   8   2   3 3792.91 291.922   1
   8   2   4 2164.83 259.025   1
   8   2   5 2029.14 184.417   1
   8   2   6 1622.67 228.888   1
   8   2   7 1166.10 202.468   1
   8   2   8 379.282  104.97   1
   8   3   0 319.509 143.165   1
   8   3   1 2788.25  217.22   1
   8   3   2 2123.87 200.551   1
   8   3   3 1720.76 168.481   1
   8   3   4 313.651 134.713   1
   8   3   5 2715.62  203.27   1
   8   3   6 1822.65 264.923   1
   8   3   7 3380.32 301.051   1
   8   3   8 496.344  137.34   1
   8   4   0 1889.85 170.334   1
   8   4   1 2513.10 262.737   1
   8   4   2 451.578 141.439   1
   8   4   3 2287.10 467.344   1
   8   4   4 1869.45 161.597   1
   8   4   5 1297.63 141.943   1
   8   4   6 735.679  121.19   1
   8   4   7 796.872 108.573   1
   8   5   0 1011.48 219.895   1
   8   5   1 2060.11 379.874   1
   8   5   2 1593.49 159.809   1
   8   5   3 3617.25 304.656   1
   8   5   4 280.104 108.677   1
   8   5   5 1062.36 137.092   1
   8   5   6 1555.72 183.156   1
   8   6   0 1126.76 202.826   1
   8   6   1 1531.87 214.482   1
   8   6   3 1844.32 244.479   1
   8   6   4 671.884 126.516   1
   8   7   0 707.837 158.522   1
   8   7   2 1563.22 182.312   1
   0   0   0    0.00    0.00   1

_diffrn_radiation_type                  'Cu K\a'
_diffrn_radiation_monochromator         graphite
_diffrn_radiation_probe                 x-ray
_diffrn_radiation_wavelength            1.54184
_diffrn_source                          'fine-focus sealed X-ray tube'
_diffrn_detector                        'CCD plate'
_diffrn_measurement_device              '\k-geometry diffractometer'
_diffrn_measurement_device_type         'Agilent Technologies XtaLAB Pro: Kappa single'
_diffrn_measurement_method              '\w scans'
_diffrn_standards_number                0
_diffrn_standards_interval_time         .
_diffrn_standards_interval_count        .
_diffrn_standards_decay_%               ?
_diffrn_orient_matrix_UB_11             -0.021803
_diffrn_orient_matrix_UB_12             0.107703
_diffrn_orient_matrix_UB_13             -0.036434
_diffrn_orient_matrix_UB_21             -0.056436
_diffrn_orient_matrix_UB_22             -0.049579
_diffrn_orient_matrix_UB_23             -0.07829
_diffrn_orient_matrix_UB_31             -0.20381
_diffrn_orient_matrix_UB_32             0.002155
_diffrn_orient_matrix_UB_33             0.020517
_diffrn_reflns_limit_h_min              -8
_diffrn_reflns_limit_h_max              8
_diffrn_reflns_limit_k_min              -16
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              21
_diffrn_reflns_theta_min                3.402
_diffrn_reflns_theta_max                74.721
_diffrn_reflns_av_unetI/netI            0.0584
_diffrn_reflns_av_R_equivalents         0.042
_diffrn_reflns_number                   6468
_diffrn_reflns_number_extinctions       0
_diffrn_reflns_number_accepted          16272
_diffrn_reflns_number_rejected          0
_diffrn_ambient_temperature             0(2)
_computing_data_collection              'CrysalisPro (Agilent Technologies,     )'
_computing_cell_refinement              'CrysalisPro (Agilent Technologies,     )'
_computing_data_reduction               'CrysalisPro (Agilent Technologies,     )'
_diffrn_reflns_reduction_process
)
Scaled and merged with Sortav
R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
)
_exptl_crystal_description              ?
_exptl_crystal_colour                   ?
_exptl_crystal_size_max                 0
_exptl_crystal_size_mid                 0
_exptl_crystal_size_min                 0
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F000                     664
_cell_length_a                          7.25870(14)
_cell_length_b                          12.9917(2)
_cell_length_c                          17.3784(3)
_cell_angle_alpha                       90
_cell_angle_beta                        93.1035(19)
_cell_angle_gamma                       90
_cell_volume                            1636.43(5)
_cell_measurement_temperature           0(2)
_cell_measurement_wavelength            0.71073
_cell_measurement_reflns_used           9740
_cell_measurement_theta_max             74.35
_cell_measurement_theta_min             4.23
_exptl_absorpt_coefficient_mu           1.952
_exptl_absorpt_correction_type          multi-scan
_exptl_absorpt_process_details
)
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
)
_exptl_absorpt_correction_T_min         0.914
_exptl_absorpt_correction_T_max         1
loop_
    _atom_type_symbol
    _atom_type_number_in_cell
C 70
H 94
Br 2
O 10
_cell_formula_units_Z                   2
_chemical_formula_moiety                ?
_chemical_formula_sum                  'C35 H47 Br1 O5'
_chemical_compound_source               ?
_space_group_crystal_system             monoclinic
_space_group_name_H-M_alt               P21
_space_group_name_Hall                 'P 2yb'
_space_group_IT_number                  4
_computing_structure_solution          'SHELXT-2018/2 (Sheldrick, 2015)'
_computing_structure_refinement        'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics          'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material        'WinGX publication routines (Farrugia, 2012)'
_atom_sites_solution_primary            dual
_atom_sites_solution_secondary          dual
_refine_ls_number_constraints           0
_refine_ls_number_restraints            0
;
_shelx_hkl_checksum              51024

