# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

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

data_a21042801
_database_code_depnum_ccdc_archive 'CCDC 2088014'
loop_
_audit_author_name
_audit_author_address
'Jianyong Zhang'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2021-06-04 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-05-07
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H52 Br2 O10, 2(C2 H3 N)'
_chemical_formula_sum            'C51 H58 Br2 N2 O10'
_chemical_formula_weight         1018.81
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHOBr
_chemical_oxdiff_usercomment     DBP5-MeCN
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1504(2)
_cell_length_b                   19.7551(4)
_cell_length_c                   22.0947(4)
_cell_angle_alpha                102.955(2)
_cell_angle_beta                 99.7860(10)
_cell_angle_gamma                102.0220(10)
_cell_volume                     4922.76(16)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21773
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.0400
_cell_measurement_theta_min      3.5390
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89318
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2112
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            40875
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.286
_diffrn_reflns_theta_min         3.575
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -75.00  30.00   1.00    1.00    --  -41.14  19.00  90.00  105
  2  ω   -113.00 -29.00   1.00    1.00    --  -41.14 -38.00 -90.00   84
  3  ω    -86.00  -6.00   1.00    1.00    --  -41.14 125.00  60.00   80
  4  ω     52.00  82.00   1.00    1.00    --   41.14-125.00   0.00   30
  5  ω     39.00  66.00   1.00    1.00    --   41.14-125.00  30.00   27
  6  ω    -18.00  73.00   1.00    1.00    --   41.14 -77.00-180.00   91
  7  ω     39.00  79.00   1.00    4.00    --  112.00 -45.00 -60.00   40
  8  ω    108.00 178.00   1.00    4.00    --  112.00 111.00 -30.00   70
  9  ω     46.00  98.00   1.00    4.00    --  112.00 -94.00  30.00   52
 10  ω     63.00 133.00   1.00    4.00    --  112.00 178.00   0.00   70
 11  ω    120.00 146.00   1.00    4.00    --  112.00 111.00-150.00   26
 12  ω     42.00 126.00   1.00    4.00    --  112.00 -30.00  30.00   84
 13  ω    110.00 171.00   1.00    4.00    --  112.00  77.00  90.00   61
 14  ω     40.00 104.00   1.00    4.00    --  112.00-111.00 -30.00   64
 15  ω     91.00 174.00   1.00    4.00    --  112.00  45.00  30.00   83
 16  ω     69.00 109.00   1.00    4.00    --  112.00-111.00   0.00   40
 17  ω     65.00 102.00   1.00    4.00    --  112.00 -94.00  60.00   37
 18  ω     36.00 105.00   1.00    4.00    --  112.00-111.00-150.00   69
 19  ω     62.00 109.00   1.00    4.00    --  112.00-111.00 150.00   47
 20  ω     36.00 103.00   1.00    4.00    --  112.00-111.00 -90.00   67
 21  ω     90.00 138.00   1.00    4.00    --  112.00 -45.00 -60.00   48
 22  ω     58.00 109.00   1.00    4.00    --  112.00-111.00-180.00   51
 23  ω    135.00 178.00   1.00    4.00    --  112.00  15.00 -30.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0251604000
_diffrn_orient_matrix_UB_12      0.0780518000
_diffrn_orient_matrix_UB_13      0.0409334000
_diffrn_orient_matrix_UB_21      0.0141829000
_diffrn_orient_matrix_UB_22      -0.0259308000
_diffrn_orient_matrix_UB_23      0.0609580000
_diffrn_orient_matrix_UB_31      0.1299479000
_diffrn_orient_matrix_UB_32      0.0094765000
_diffrn_orient_matrix_UB_33      0.0025294000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                17612
_reflns_number_total             20085
_reflns_odcompleteness_completeness 99.55
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.616
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1272
_refine_ls_number_reflns         20085
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0477P)²+1.0966P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0963
_refine_ls_wR_factor_ref         0.1013
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H,H,H) groups, All C(H,H,H,
  H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: Br01(0.33333) Br02(0.33333) Br03(0.25) HF(0.33333) HG(0.33333)
 H8(0.33333) HH(0.33333) HI(0.33333) HJ(0.33333) H02P(0.33333) H02Q(0.33333)
 H02N(0.33333) H02O(0.33333) H02R(0.33333) H02S(0.33333) HV(0.33333)
 HW(0.33333) H03(0.33333) HX(0.33333) HY(0.33333) HZ(0.33333) H03N(0.25)
 H03O(0.25) H03M(0.25) H03L(0.25) H03P(0.25) H03Q(0.25) H03R(0.25) H03S(0.25)
 Br1(0.33333) Br2(0.33333) Br3(0.33333) Br5(0.33333) Br4(0.33333) Br7(0.33333)
 Br6(0.33333) Br8(0.25) Br10(0.25) Br9(0.25)
3.a Secondary CH2 refined with riding coordinates:
 C01I(H01M,H01N), C01P(H01O,H01P), C01T(H01C,H01D), C01W(H01E,H01H), C01Y(H01I,
 H01J), C022(H02,H), C02C(H02A,H02B), C02E(H2,HC), C02F(H02C,H02D), C02M(H5,HD),
  C02O(H7,HE), C02R(HF,HG), C02R(H8,HH), C02R(HI,HJ), C02T(H10,HM), C02V(H02L,
 H02M), C02W(H02P,H02Q), C02W(H02N,H02O), C02W(H02R,H02S), C037(H03J,H03K),
 C038(HV,HW), C038(H03,HX), C038(HY,HZ), C03C(H03N,H03O), C03C(H03M,H03L),
 C03C(H03P,H03Q), C03C(H03R,H03S)
3.b Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C010(H010), C011(H011), C018(H018), C01A(H01A), C01B(H01B),
 C01C(H01K), C01F(H01F), C01G(H01G), C01H(H01L), C01R(H01R), C01V(H01V),
 C01X(H01X), C01Z(H01Z), C020(H020), C027(H027), C02G(H02G), C02K(H3), C02L(H4),
  C02N(H6)
3.c Idealised Me refined as rotating group:
 C028(H1,HA,HB), C02J(H02E,H02F,H02H), C02Q(H02I,H02J,H02K), C02S(H9,HK,HL),
 C02U(H11,HN,HO), C02X(H02T,H02U,H02V), C02Y(H02W,H02X,H02Y), C02Z(H02Z,HP,HQ),
 C030(H03A,H03B,H03C), C031(H03T,H03U,H03V), C032(H03W,H03X,H03Y), C033(H03D,
 H03E,H03F), C034(H03G,H03H,H03I), C035(H14,HR,HS), C036(H03Z,HT,HU), C03G(H12,
 H18,H19), C03H(H16,H20,H21), C03J(H17,H22,H23), C03L(H13,H24,H25), C03M(H15,
 H26,H27)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.6361(4) 1.0697(3) 0.5858(3) 0.0407(17) Uani 0.3333 1 d . . P A 2
Br02 Br 0.9678(3) 0.98329(17) 0.07481(15) 0.0346(5) Uani 0.3333 1 d . . P B 2
Br03 Br 0.7520(6) 0.4020(4) -0.0306(4) 0.0404(14) Uani 0.25 1 d . . P C 2
O005 O 0.74338(9) 0.77795(6) -0.08164(6) 0.0291(2) Uani 1 1 d . . . . .
O006 O 1.10725(11) 0.94318(7) 0.47409(6) 0.0311(2) Uani 1 1 d . . . . .
O007 O 0.53846(10) 0.93791(7) 0.64058(6) 0.0307(2) Uani 1 1 d . . . . .
O008 O 0.46400(9) 0.91266(7) 0.23367(6) 0.0319(2) Uani 1 1 d . . . . .
O009 O 0.09125(10) 0.68930(7) 0.14113(6) 0.0323(2) Uani 1 1 d . . . . .
O00A O 0.83325(10) 0.84707(7) 0.78213(6) 0.0317(2) Uani 1 1 d . . . . .
O00B O 0.33769(10) 0.56207(7) -0.17240(6) 0.0336(3) Uani 1 1 d . . . . .
O00C O 0.98796(11) 1.07072(7) 0.68024(6) 0.0336(3) Uani 1 1 d . . . . .
O00D O 0.01204(10) 0.65356(7) -0.09566(7) 0.0351(3) Uani 1 1 d . . . . .
O00E O 1.18458(11) 0.85531(7) 0.69477(6) 0.0340(3) Uani 1 1 d . . . . .
O00F O 0.70906(10) 0.75166(8) 0.36258(6) 0.0367(3) Uani 1 1 d . . . . .
O00G O 0.20717(12) 0.91703(7) 0.03737(6) 0.0372(3) Uani 1 1 d . . . . .
O00H O 0.36537(11) 0.84048(8) -0.14974(7) 0.0376(3) Uani 1 1 d . . . . .
O00I O 0.49318(11) 0.63085(8) 0.19721(7) 0.0402(3) Uani 1 1 d . . . . .
O00J O 0.79406(12) 0.83369(7) 0.15088(6) 0.0389(3) Uani 1 1 d . . . . .
O00K O 0.66308(12) 0.54837(7) 0.00999(7) 0.0406(3) Uani 1 1 d . . . . .
O00L O 0.35069(12) 0.71311(10) 0.43226(7) 0.0477(4) Uani 1 1 d . . . . .
O00M O 0.50791(12) 0.66103(7) 0.66251(7) 0.0420(3) Uani 1 1 d . . . . .
O00N O 1.08040(11) 0.65974(7) 0.46484(8) 0.0432(3) Uani 1 1 d . . . . .
O00O O 0.68170(13) 0.56424(9) 0.47476(8) 0.0492(4) Uani 1 1 d . . . . .
C00P C 1.12816(12) 0.92336(9) 0.53026(7) 0.0237(3) Uani 1 1 d . . . . .
C00Q C 1.02203(12) 0.97331(9) 0.71946(7) 0.0237(3) Uani 1 1 d . . . . .
C00R C 0.64047(12) 0.65908(8) -0.09547(7) 0.0226(3) Uani 1 1 d . . . . .
C00S C 0.94661(13) 1.01460(8) 0.70469(7) 0.0243(3) Uani 1 1 d . . . . .
C00T C 1.14927(12) 0.94415(8) 0.64447(7) 0.0233(3) Uani 1 1 d . . . . .
C00U C 0.87362(13) 0.90058(9) 0.75542(7) 0.0242(3) Uani 1 1 d . . . . .
C00V C 0.79626(12) 0.94126(8) 0.73924(7) 0.0228(3) Uani 1 1 d . . . . .
C00W C 0.09406(12) 0.80176(8) 0.02757(7) 0.0235(3) Uani 1 1 d . . . . .
C00X C 1.13296(12) 0.96800(8) 0.59000(7) 0.0243(3) Uani 1 1 d . . . . .
H00X H 1.125094 1.014432 0.593257 0.029 Uiso 1 1 calc R U . . .
C00Y C 0.11641(12) 0.77164(9) -0.08453(7) 0.0241(3) Uani 1 1 d . . . . .
C00Z C 1.16451(12) 0.87478(9) 0.63903(7) 0.0247(3) Uani 1 1 d . . . . .
C010 C 1.15841(12) 0.83022(8) 0.57933(8) 0.0244(3) Uani 1 1 d . . . . .
H010 H 1.167162 0.783963 0.576038 0.029 Uiso 1 1 calc R U . . .
C011 C 0.20453(13) 0.81973(9) -0.09774(7) 0.0261(3) Uani 1 1 d . . . . .
H011 H 0.215627 0.868848 -0.080849 0.031 Uiso 1 1 calc R U . . .
C012 C 1.13950(12) 0.85365(8) 0.52466(7) 0.0230(3) Uani 1 1 d . . . . .
C013 C 0.64133(12) 0.72611(8) -0.10693(7) 0.0236(3) Uani 1 1 d . . . . .
C014 C 0.73755(12) 0.67008(9) 0.01613(7) 0.0235(3) Uani 1 1 d . . . . .
C015 C 0.44176(13) 0.68183(9) -0.16654(7) 0.0259(3) Uani 1 1 d . . . . .
C016 C 0.11517(12) 0.74604(9) 0.11474(8) 0.0247(3) Uani 1 1 d . . . . .
C017 C 0.52733(12) 0.86821(9) 0.64383(7) 0.0253(3) Uani 1 1 d . . . . .
C018 C 0.83439(13) 0.99776(9) 0.71420(7) 0.0243(3) Uani 1 1 d . . . . .
H018 H 0.784266 1.025124 0.703475 0.029 Uiso 1 1 calc R U . . .
C019 C 0.44041(13) 0.61604(9) -0.15402(7) 0.0264(3) Uani 1 1 d . . . . .
C01A C 0.77215(13) 0.74202(9) 0.05112(8) 0.0255(3) Uani 1 1 d . . . . .
H01A H 0.803036 0.776801 0.032110 0.031 Uiso 1 1 calc R U . . .
C01B C 0.06329(12) 0.74392(9) 0.05271(7) 0.0249(3) Uani 1 1 d . . . . .
H01B H 0.007104 0.703049 0.027731 0.030 Uiso 1 1 calc R U . . .
C01C C 0.98451(13) 0.91680(9) 0.74492(7) 0.0250(3) Uani 1 1 d . . . . .
H01K H 1.034608 0.889236 0.755159 0.030 Uiso 1 1 calc R U . . .
C01D C 0.37450(12) 0.79049(9) 0.21833(7) 0.0251(3) Uani 1 1 d . . . . .
C01E C 0.17856(13) 0.86315(9) 0.06610(8) 0.0264(3) Uani 1 1 d . . . . .
C01F C 0.37985(13) 0.71956(9) 0.20910(8) 0.0279(3) Uani 1 1 d . . . . .
H01F H 0.313207 0.684042 0.204875 0.033 Uiso 1 1 calc R U . . .
C01G C 0.53929(13) 0.60458(8) -0.11993(7) 0.0251(3) Uani 1 1 d . . . . .
H01G H 0.537370 0.559473 -0.113442 0.030 Uiso 1 1 calc R U . . .
C01H C 0.91440(14) 0.77691(9) 0.41161(7) 0.0270(3) Uani 1 1 d . . . . .
H01L H 0.926558 0.824719 0.410749 0.032 Uiso 1 1 calc R U . . .
C01I C 1.12757(13) 0.80237(9) 0.46038(7) 0.0262(3) Uani 1 1 d . . . . .
H01M H 1.183985 0.774381 0.463942 0.031 Uiso 1 1 calc R U . . .
H01N H 1.143433 0.829638 0.429991 0.031 Uiso 1 1 calc R U . . .
C01J C 0.69420(13) 0.61895(9) 0.04624(9) 0.0286(3) Uani 1 1 d . . . . .
C01K C 0.47505(13) 0.84336(9) 0.22417(7) 0.0263(3) Uani 1 1 d . . . . .
C01L C 0.19801(12) 0.80783(9) 0.15342(7) 0.0244(3) Uani 1 1 d . . . . .
C01M C 0.59361(12) 0.85949(9) 0.69855(7) 0.0245(3) Uani 1 1 d . . . . .
C01N C 0.80393(13) 0.73107(9) 0.38849(7) 0.0282(3) Uani 1 1 d . . . . .
C01O C 0.25928(13) 0.72218(9) -0.16239(7) 0.0264(3) Uani 1 1 d . . . . .
C01P C 0.67412(12) 0.92345(9) 0.74953(7) 0.0247(3) Uani 1 1 d . . . . .
H01O H 0.676877 0.913579 0.790762 0.030 Uiso 1 1 calc R U . . .
H01P H 0.643116 0.965003 0.750303 0.030 Uiso 1 1 calc R U . . .
C01Q C 0.10024(13) 0.69817(9) -0.11065(8) 0.0258(3) Uani 1 1 d . . . . .
C01R C 0.57841(13) 0.82418(10) 0.22100(7) 0.0275(3) Uani 1 1 d . . . . .
H01R H 0.644895 0.859593 0.224721 0.033 Uiso 1 1 calc R U . . .
C01S C 0.27622(13) 0.79551(9) -0.13578(8) 0.0276(3) Uani 1 1 d . . . . .
C01T C 0.04270(12) 0.79874(9) -0.04067(7) 0.0254(3) Uani 1 1 d . . . . .
H01C H -0.034729 0.767090 -0.054079 0.030 Uiso 1 1 calc R U . . .
H01D H 0.037352 0.846324 -0.043389 0.030 Uiso 1 1 calc R U . . .
C01U C 1.00725(13) 0.75202(9) 0.43609(7) 0.0253(3) Uani 1 1 d . . . . .
C01V C 0.17132(13) 0.67395(9) -0.14948(8) 0.0280(3) Uani 1 1 d . . . . .
H01V H 0.159653 0.624883 -0.166930 0.034 Uiso 1 1 calc R U . . .
C01W C 0.74368(12) 0.64809(8) -0.05346(7) 0.0240(3) Uani 1 1 d . . . . .
H01E H 0.814320 0.676642 -0.059345 0.029 Uiso 1 1 calc R U . . .
H01H H 0.744824 0.597952 -0.065466 0.029 Uiso 1 1 calc R U . . .
C01X C 0.54400(13) 0.73703(9) -0.14225(7) 0.0262(3) Uani 1 1 d . . . . .
H01X H 0.546551 0.781656 -0.149964 0.031 Uiso 1 1 calc R U . . .
C01Y C 0.26039(12) 0.81012(9) 0.21972(7) 0.0263(3) Uani 1 1 d . . . . .
H01I H 0.212020 0.776760 0.236545 0.032 Uiso 1 1 calc R U . . .
H01J H 0.274578 0.858002 0.247739 0.032 Uiso 1 1 calc R U . . .
C01Z C 0.58510(13) 0.79028(10) 0.70459(8) 0.0290(3) Uani 1 1 d . . . . .
H01Z H 0.626852 0.783765 0.741272 0.035 Uiso 1 1 calc R U . . .
C020 C 0.22746(13) 0.86619(9) 0.12864(8) 0.0270(3) Uani 1 1 d . . . . .
H020 H 0.280768 0.907954 0.154329 0.032 Uiso 1 1 calc R U . . .
C021 C 0.76150(13) 0.76296(9) 0.11389(8) 0.0279(3) Uani 1 1 d . . . . .
C022 C 1.14372(13) 0.98982(9) 0.70852(7) 0.0266(3) Uani 1 1 d . . . . .
H02 H 1.168452 1.040257 0.710051 0.032 Uiso 1 1 calc R U . . .
H H 1.196127 0.980692 0.742272 0.032 Uiso 1 1 calc R U . . .
C023 C 0.71586(13) 0.71169(10) 0.14343(8) 0.0277(3) Uani 1 1 d . . . . .
C024 C 0.78398(13) 0.65930(9) 0.38918(8) 0.0291(3) Uani 1 1 d . . . . .
C025 C 0.45025(12) 0.73885(10) 0.60234(8) 0.0294(3) Uani 1 1 d . . . . .
C026 C 0.98707(14) 0.68069(9) 0.43795(8) 0.0298(3) Uani 1 1 d . . . . .
C027 C 0.45623(13) 0.80812(10) 0.59673(8) 0.0290(3) Uani 1 1 d . . . . .
H027 H 0.411919 0.814619 0.560832 0.035 Uiso 1 1 calc R U . . .
C028 C 1.14345(15) 1.01725(9) 0.47760(9) 0.0318(3) Uani 1 1 d . . . . .
H1 H 1.134752 1.023321 0.435290 0.048 Uiso 1 1 calc R U . . .
HA H 1.223087 1.035759 0.499812 0.048 Uiso 1 1 calc R U . . .
HB H 1.097015 1.042811 0.500085 0.048 Uiso 1 1 calc R U . . .
C029 C 0.51566(14) 0.73030(9) 0.65715(9) 0.0309(3) Uani 1 1 d . . . . .
C02A C 0.44848(13) 0.65556(10) 0.49881(9) 0.0329(4) Uani 1 1 d . . . . .
C02B C 0.48353(14) 0.70063(10) 0.20606(8) 0.0297(3) Uani 1 1 d . . . . .
C02C C 0.33621(14) 0.69478(10) -0.20461(8) 0.0306(3) Uani 1 1 d . . . . .
H02A H 0.292131 0.650279 -0.235773 0.037 Uiso 1 1 calc R U . . .
H02B H 0.360551 0.729643 -0.227535 0.037 Uiso 1 1 calc R U . . .
C02D C 0.58422(13) 0.75314(10) 0.21239(8) 0.0285(3) Uani 1 1 d . . . . .
C02E C 0.46224(14) 0.94990(10) 0.59048(8) 0.0333(4) Uani 1 1 d . . . . .
H2 H 0.382772 0.930805 0.592022 0.040 Uiso 1 1 calc R U . . .
HC H 0.474119 0.925942 0.549628 0.040 Uiso 1 1 calc R U . . .
C02F C 0.69877(14) 0.73371(11) 0.21088(8) 0.0317(3) Uani 1 1 d . . . . .
H02C H 0.761514 0.774706 0.235845 0.038 Uiso 1 1 calc R U . . .
H02D H 0.701457 0.694494 0.230332 0.038 Uiso 1 1 calc R U . . .
C02G C 0.68394(14) 0.63994(10) 0.10924(9) 0.0316(3) Uani 1 1 d . . . . .
H02G H 0.655092 0.605079 0.128685 0.038 Uiso 1 1 calc R U . . .
C02H C 0.58615(14) 0.62391(10) 0.41134(9) 0.0346(4) Uani 1 1 d . . . . .
C02I C 0.59976(14) 0.60209(10) 0.46692(10) 0.0367(4) Uani 1 1 d . . . . .
C02J C 0.74159(15) 0.84987(9) -0.08108(9) 0.0331(3) Uani 1 1 d . . . . .
H02E H 0.726844 0.853813 -0.124076 0.050 Uiso 1 1 calc R U . . .
H02F H 0.814927 0.881776 -0.057713 0.050 Uiso 1 1 calc R U . . .
H02H H 0.681776 0.862561 -0.061081 0.050 Uiso 1 1 calc R U . . .
C02K C 0.87628(14) 0.63456(9) 0.41386(9) 0.0318(3) Uani 1 1 d . . . . .
H3 H 0.864128 0.586643 0.414339 0.038 Uiso 1 1 calc R U . . .
C02L C 0.53191(14) 0.61819(10) 0.51047(9) 0.0355(4) Uani 1 1 d . . . . .
H4 H 0.542474 0.603770 0.547866 0.043 Uiso 1 1 calc R U . . .
C02M C 0.37875(13) 0.67451(10) 0.54815(9) 0.0344(4) Uani 1 1 d . . . . .
H5 H 0.309564 0.685524 0.528239 0.041 Uiso 1 1 calc R U . . .
HD H 0.355299 0.633702 0.564861 0.041 Uiso 1 1 calc R U . . .
C02N C 0.50212(14) 0.66035(11) 0.39893(9) 0.0366(4) Uani 1 1 d . . . . .
H6 H 0.491412 0.674391 0.361351 0.044 Uiso 1 1 calc R U . . .
C02O C 0.66314(14) 0.60948(10) 0.36503(9) 0.0356(4) Uani 1 1 d . . . . .
H7 H 0.668158 0.560076 0.358225 0.043 Uiso 1 1 calc R U . . .
HE H 0.628517 0.615554 0.324325 0.043 Uiso 1 1 calc R U . . .
C02P C 0.43344(14) 0.67612(11) 0.44239(9) 0.0356(4) Uani 1 1 d . . . . .
C02Q C 0.00271(16) 0.62750(10) 0.10380(9) 0.0376(4) Uani 1 1 d . . . . .
H02I H 0.020753 0.610261 0.063414 0.056 Uiso 1 1 calc R U . . .
H02J H -0.069809 0.639961 0.097015 0.056 Uiso 1 1 calc R U . . .
H02K H -0.002487 0.590613 0.125810 0.056 Uiso 1 1 calc R U . . .
C02R C 0.48607(16) 1.02903(11) 0.59828(9) 0.0373(4) Uani 1 1 d . . . . .
HF H 0.480490 1.052564 0.640758 0.045 Uiso 0.3333 1 calc R U P A 2
HG H 0.427496 1.038447 0.567880 0.045 Uiso 0.3333 1 calc R U P A 2
H8 H 0.480727 1.052541 0.640815 0.045 Uiso 0.3333 1 calc R U P A 1
HH H 0.427250 1.038422 0.568008 0.045 Uiso 0.3333 1 calc R U P A 1
HI H 0.484406 1.053411 0.641288 0.045 Uiso 0.3333 1 calc R U P A 3
HJ H 0.427039 1.039233 0.568747 0.045 Uiso 0.3333 1 calc R U P A 3
C02S C 0.95206(17) 1.13408(10) 0.70050(10) 0.0367(4) Uani 1 1 d . . . . .
H9 H 0.872794 1.126710 0.679659 0.055 Uiso 1 1 calc R U . . .
HK H 0.999399 1.172973 0.689763 0.055 Uiso 1 1 calc R U . . .
HL H 0.959611 1.145566 0.745843 0.055 Uiso 1 1 calc R U . . .
C02T C 0.60698(17) 0.64970(11) 0.69873(11) 0.0409(4) Uani 1 1 d . . . . .
H10 H 0.615682 0.671485 0.743797 0.049 Uiso 1 1 calc R U . . .
HM H 0.675887 0.670658 0.685936 0.049 Uiso 1 1 calc R U . . .
C02U C 0.91008(16) 0.80582(12) 0.79997(10) 0.0404(4) Uani 1 1 d . . . . .
H11 H 0.929367 0.780101 0.762611 0.061 Uiso 1 1 calc R U . . .
HN H 0.873468 0.772279 0.820441 0.061 Uiso 1 1 calc R U . . .
HO H 0.979204 0.837260 0.828871 0.061 Uiso 1 1 calc R U . . .
C02V C 0.81094(16) 0.89027(10) 0.11986(9) 0.0368(4) Uani 1 1 d . . . . .
H02L H 0.787234 0.930755 0.142651 0.044 Uiso 1 1 calc R U . . .
H02M H 0.763751 0.873518 0.076706 0.044 Uiso 1 1 calc R U . . .
C02W C 0.93587(18) 0.91358(11) 0.11819(9) 0.0414(4) Uani 1 1 d . . . . .
H02P H 0.959857 0.871851 0.098149 0.050 Uiso 0.3333 1 calc R U P B 2
H02Q H 0.981565 0.932165 0.161649 0.050 Uiso 0.3333 1 calc R U P B 2
H02N H 0.960649 0.873642 0.095290 0.050 Uiso 0.3333 1 calc R U P B 1
H02O H 0.983937 0.931632 0.161109 0.050 Uiso 0.3333 1 calc R U P B 1
H02R H 0.960731 0.874340 0.094199 0.050 Uiso 0.3333 1 calc R U P B 3
H02S H 0.984673 0.931224 0.160930 0.050 Uiso 0.3333 1 calc R U P B 3
C02X C 0.56460(15) 0.96749(10) 0.23914(10) 0.0371(4) Uani 1 1 d . . . . .
H02T H 0.595355 0.956072 0.201959 0.056 Uiso 1 1 calc R U . . .
H02U H 0.621429 0.970792 0.276361 0.056 Uiso 1 1 calc R U . . .
H02V H 0.544955 1.012628 0.242776 0.056 Uiso 1 1 calc R U . . .
C02Y C 0.39607(18) 0.57886(11) 0.19998(12) 0.0460(5) Uani 1 1 d . . . . .
H02W H 0.333158 0.573323 0.164941 0.069 Uiso 1 1 calc R U . . .
H02X H 0.373760 0.594204 0.239439 0.069 Uiso 1 1 calc R U . . .
H02Y H 0.415346 0.533733 0.197431 0.069 Uiso 1 1 calc R U . . .
C02Z C -0.00988(18) 0.57866(10) -0.12330(12) 0.0471(5) Uani 1 1 d . . . . .
H02Z H -0.028422 0.568795 -0.168927 0.071 Uiso 1 1 calc R U . . .
HP H -0.073628 0.553625 -0.109668 0.071 Uiso 1 1 calc R U . . .
HQ H 0.057551 0.562819 -0.110012 0.071 Uiso 1 1 calc R U . . .
C030 C 0.32856(17) 0.50899(12) -0.22974(11) 0.0475(5) Uani 1 1 d . . . . .
H03A H 0.335118 0.531515 -0.263673 0.071 Uiso 1 1 calc R U . . .
H03B H 0.255071 0.474431 -0.240342 0.071 Uiso 1 1 calc R U . . .
H03C H 0.389332 0.485227 -0.223881 0.071 Uiso 1 1 calc R U . . .
C031 C 1.1946(2) 0.78379(12) 0.68970(10) 0.0473(5) Uani 1 1 d . . . . .
H03T H 1.127998 0.750521 0.660055 0.071 Uiso 1 1 calc R U . . .
H03U H 1.199759 0.774414 0.730746 0.071 Uiso 1 1 calc R U . . .
H03V H 1.262915 0.778252 0.674886 0.071 Uiso 1 1 calc R U . . .
C032 C 0.70605(19) 0.54509(12) 0.53257(13) 0.0513(5) Uani 1 1 d . . . . .
H03W H 0.765641 0.519938 0.531788 0.077 Uiso 1 1 calc R U . . .
H03X H 0.637494 0.514593 0.537603 0.077 Uiso 1 1 calc R U . . .
H03Y H 0.731556 0.587715 0.567594 0.077 Uiso 1 1 calc R U . . .
C033 C 0.3825(2) 0.91546(12) -0.12454(13) 0.0525(5) Uani 1 1 d . . . . .
H03D H 0.312863 0.928836 -0.138410 0.079 Uiso 1 1 calc R U . . .
H03E H 0.444179 0.940959 -0.139333 0.079 Uiso 1 1 calc R U . . .
H03F H 0.402172 0.927362 -0.078799 0.079 Uiso 1 1 calc R U . . .
C034 C 0.2936(2) 0.97931(11) 0.07308(11) 0.0541(6) Uani 1 1 d . . . . .
H03G H 0.311464 1.010035 0.046120 0.081 Uiso 1 1 calc R U . . .
H03H H 0.361748 0.966015 0.089788 0.081 Uiso 1 1 calc R U . . .
H03I H 0.266407 1.004329 0.107664 0.081 Uiso 1 1 calc R U . . .
C035 C -0.0324(2) 0.66586(13) 0.26416(12) 0.0548(6) Uani 1 1 d . . . . .
H14 H -0.093813 0.657111 0.227500 0.082 Uiso 1 1 calc R U . . .
HR H 0.031265 0.703380 0.263182 0.082 Uiso 1 1 calc R U . . .
HS H -0.059391 0.680202 0.302234 0.082 Uiso 1 1 calc R U . . .
C036 C 0.7177(2) 0.82595(13) 0.37500(11) 0.0544(6) Uani 1 1 d . . . . .
H03Z H 0.772508 0.847235 0.353688 0.082 Uiso 1 1 calc R U . . .
HT H 0.742801 0.847847 0.420102 0.082 Uiso 1 1 calc R U . . .
HU H 0.643497 0.833376 0.359677 0.082 Uiso 1 1 calc R U . . .
C037 C 0.6423(3) 0.49518(12) 0.04277(15) 0.0628(8) Uani 1 1 d . . . . .
H03J H 0.574309 0.497113 0.059890 0.075 Uiso 1 1 calc R U . . .
H03K H 0.707658 0.503577 0.078010 0.075 Uiso 1 1 calc R U . . .
C038 C 0.5886(2) 0.56964(13) 0.68584(15) 0.0585(6) Uani 1 1 d . . . . .
HV H 0.558791 0.547806 0.640440 0.070 Uiso 0.3333 1 calc R U P D 2
HW H 0.530694 0.551470 0.707530 0.070 Uiso 0.3333 1 calc R U P D 2
H03 H 0.578706 0.547428 0.640742 0.070 Uiso 0.3333 1 calc R U P E 1
HX H 0.521182 0.548521 0.699740 0.070 Uiso 0.3333 1 calc R U P E 1
HY H 0.571982 0.547703 0.640272 0.070 Uiso 0.3333 1 calc R U P F 3
HZ H 0.523592 0.549622 0.702124 0.070 Uiso 0.3333 1 calc R U P F 3
C039 C 0.0047(3) 0.60162(14) 0.26353(12) 0.0583(6) Uani 1 1 d . . . . .
N03A N 0.1287(3) 0.27898(16) 0.37200(17) 0.0918(9) Uani 1 1 d . . . . .
C03B C 0.1647(3) 0.24221(15) 0.39739(14) 0.0628(6) Uani 1 1 d . . . . .
C03C C 0.6245(3) 0.42302(13) -0.00234(18) 0.0709(9) Uani 1 1 d . . . . .
H03N H 0.564903 0.418452 -0.039401 0.085 Uiso 0.25 1 calc R U P C 2
H03O H 0.595031 0.386791 0.018217 0.085 Uiso 0.25 1 calc R U P C 2
H03M H 0.561209 0.415879 -0.038361 0.085 Uiso 0.25 1 calc R U P C 1
H03L H 0.603647 0.385986 0.019038 0.085 Uiso 0.25 1 calc R U P C 1
H03P H 0.570377 0.418472 -0.041648 0.085 Uiso 0.25 1 calc R U P C 3
H03Q H 0.592971 0.385526 0.016433 0.085 Uiso 0.25 1 calc R U P C 3
H03R H 0.565039 0.416452 -0.040058 0.085 Uiso 0.25 1 calc R U P C 4
H03S H 0.600765 0.385329 0.017891 0.085 Uiso 0.25 1 calc R U P C 4
C03D C -0.1015(3) 0.41726(15) 0.35048(15) 0.0652(7) Uani 1 1 d . . . . .
N03E N -0.1760(3) 0.43242(18) 0.37242(18) 0.0975(10) Uani 1 1 d . . . . .
C03F C 0.5147(2) 1.15372(16) -0.04052(18) 0.0737(9) Uani 1 1 d . . . . .
C03G C 0.3146(3) 0.7176(2) 0.36929(12) 0.0840(12) Uani 1 1 d . . . . .
H12 H 0.293928 0.670447 0.340313 0.126 Uiso 1 1 calc R U . . .
H18 H 0.376542 0.747881 0.358322 0.126 Uiso 1 1 calc R U . . .
H19 H 0.248948 0.737582 0.366488 0.126 Uiso 1 1 calc R U . . .
C03H C -0.0099(3) 0.40007(17) 0.32164(16) 0.0700(7) Uani 1 1 d . . . . .
H16 H -0.042150 0.364743 0.281366 0.105 Uiso 1 1 calc R U . . .
H20 H 0.038346 0.381289 0.349182 0.105 Uiso 1 1 calc R U . . .
H21 H 0.035483 0.442686 0.315100 0.105 Uiso 1 1 calc R U . . .
N03I N 0.4626(3) 1.09676(17) -0.0487(2) 0.1158(15) Uani 1 1 d . . . . .
C03J C 0.5822(3) 1.22616(16) -0.03073(18) 0.0777(9) Uani 1 1 d . . . . .
H17 H 0.575654 1.238044 -0.070789 0.117 Uiso 1 1 calc R U . . .
H22 H 0.661784 1.229797 -0.013090 0.117 Uiso 1 1 calc R U . . .
H23 H 0.554267 1.258868 -0.001810 0.117 Uiso 1 1 calc R U . . .
N03K N 0.0340(4) 0.55125(19) 0.26222(17) 0.1144(14) Uani 1 1 d . . . . .
C03L C 1.0645(3) 0.58735(14) 0.4642(2) 0.1135(19) Uani 1 1 d . . . . .
H13 H 1.039806 0.558025 0.420886 0.170 Uiso 1 1 calc R U . . .
H24 H 1.006709 0.574567 0.487231 0.170 Uiso 1 1 calc R U . . .
H25 H 1.135960 0.579788 0.483899 0.170 Uiso 1 1 calc R U . . .
C03M C 0.2126(5) 0.1948(2) 0.42822(19) 0.1002(14) Uani 1 1 d . . . . .
H15 H 0.241548 0.163562 0.398514 0.150 Uiso 1 1 calc R U . . .
H26 H 0.153777 0.166506 0.442887 0.150 Uiso 1 1 calc R U . . .
H27 H 0.274645 0.222515 0.463888 0.150 Uiso 1 1 calc R U . . .
Br1 Br 0.7244(2) 0.54115(12) 0.71248(13) 0.0511(4) Uani 0.3333 1 d . . P G 2
Br2 Br 0.9466(7) 0.9884(3) 0.0750(2) 0.1052(17) Uani 0.3333 1 d . . P B 1
Br3 Br 0.9399(3) 0.99382(16) 0.07375(14) 0.0384(6) Uani 0.3333 1 d . . P B 3
Br5 Br 0.7374(2) 0.5569(3) 0.7382(3) 0.0788(9) Uani 0.3333 1 d . . P G 1
Br4 Br 0.7198(4) 0.5511(4) 0.7251(5) 0.141(2) Uani 0.3333 1 d . . P G 3
Br7 Br 0.6355(4) 1.0699(5) 0.5856(4) 0.0849(12) Uani 0.3333 1 d . . P A 1
Br6 Br 0.6399(3) 1.0644(3) 0.5815(2) 0.0365(16) Uani 0.3333 1 d . . P A 3
Br8 Br 0.7720(9) 0.4136(7) -0.0348(6) 0.0504(13) Uani 0.25 1 d . . P C 1
Br10 Br 0.7653(12) 0.4138(8) -0.0190(6) 0.052(2) Uani 0.25 1 d . . P C 3
Br9 Br 0.7771(8) 0.4194(5) -0.0262(6) 0.171(3) Uani 0.25 1 d . . P C 4


_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
Br01 C02R 1.925(5) . ?
Br02 C02W 1.860(4) . ?
Br03 C03C 1.856(8) . ?
O005 C013 1.3702(19) . ?
O005 C02J 1.423(2) . ?
O006 C00P 1.3821(19) . ?
O006 C028 1.418(2) . ?
O007 C017 1.375(2) . ?
O007 C02E 1.4140(19) . ?
O008 C01K 1.376(2) . ?
O008 C02X 1.422(2) . ?
O009 C016 1.377(2) . ?
O009 C02Q 1.424(2) . ?
O00A C00U 1.367(2) . ?
O00A C02U 1.424(2) . ?
O00B C019 1.3923(19) . ?
O00B C030 1.423(2) . ?
O00C C00S 1.379(2) . ?
O00C C02S 1.414(2) . ?
O00D C01Q 1.376(2) . ?
O00D C02Z 1.417(2) . ?
O00E C00Z 1.3689(19) . ?
O00E C031 1.424(2) . ?
O00F C01N 1.377(2) . ?
O00F C036 1.409(3) . ?
O00G C01E 1.371(2) . ?
O00G C034 1.408(2) . ?
O00H C01S 1.376(2) . ?
O00H C033 1.418(3) . ?
O00I C02B 1.381(2) . ?
O00I C02Y 1.414(2) . ?
O00J C021 1.387(2) . ?
O00J C02V 1.434(2) . ?
O00K C01J 1.380(2) . ?
O00K C037 1.409(3) . ?
O00L C02P 1.378(2) . ?
O00L C03G 1.414(3) . ?
O00M C029 1.385(2) . ?
O00M C02T 1.416(2) . ?
O00N C026 1.374(2) . ?
O00N C03L 1.399(3) . ?
O00O C02I 1.375(2) . ?
O00O C032 1.413(3) . ?
C00P C00X 1.398(2) . ?
C00P C012 1.393(2) . ?
C00Q C00S 1.393(2) . ?
C00Q C01C 1.388(2) . ?
C00Q C022 1.5188(19) . ?
C00R C013 1.401(2) . ?
C00R C01G 1.387(2) . ?
C00R C01W 1.513(2) . ?
C00S C018 1.398(2) . ?
C00T C00X 1.386(2) . ?
C00T C00Z 1.402(2) . ?
C00T C022 1.519(2) . ?
C00U C00V 1.409(2) . ?
C00U C01C 1.390(2) . ?
C00V C018 1.384(2) . ?
C00V C01P 1.5203(19) . ?
C00W C01B 1.390(2) . ?
C00W C01E 1.404(2) . ?
C00W C01T 1.513(2) . ?
C00X H00X 0.9300 . ?
C00Y C011 1.393(2) . ?
C00Y C01Q 1.395(2) . ?
C00Y C01T 1.513(2) . ?
C00Z C010 1.392(2) . ?
C010 H010 0.9300 . ?
C010 C012 1.388(2) . ?
C011 H011 0.9300 . ?
C011 C01S 1.392(2) . ?
C012 C01I 1.513(2) . ?
C013 C01X 1.386(2) . ?
C014 C01A 1.394(2) . ?
C014 C01J 1.392(2) . ?
C014 C01W 1.520(2) . ?
C015 C019 1.386(2) . ?
C015 C01X 1.403(2) . ?
C015 C02C 1.511(2) . ?
C016 C01B 1.395(2) . ?
C016 C01L 1.400(2) . ?
C017 C01M 1.400(2) . ?
C017 C027 1.397(2) . ?
C018 H018 0.9300 . ?
C019 C01G 1.394(2) . ?
C01A H01A 0.9300 . ?
C01A C021 1.392(2) . ?
C01B H01B 0.9300 . ?
C01C H01K 0.9300 . ?
C01D C01F 1.387(2) . ?
C01D C01K 1.398(2) . ?
C01D C01Y 1.5189(19) . ?
C01E C020 1.391(2) . ?
C01F H01F 0.9300 . ?
C01F C02B 1.395(2) . ?
C01G H01G 0.9300 . ?
C01H H01L 0.9300 . ?
C01H C01N 1.391(2) . ?
C01H C01U 1.396(2) . ?
C01I H01M 0.9700 . ?
C01I H01N 0.9700 . ?
C01I C01U 1.518(2) . ?
C01J C02G 1.395(2) . ?
C01K C01R 1.394(2) . ?
C01L C01Y 1.517(2) . ?
C01L C020 1.391(2) . ?
C01M C01P 1.515(2) . ?
C01M C01Z 1.388(2) . ?
C01N C024 1.392(3) . ?
C01O C01S 1.393(2) . ?
C01O C01V 1.390(2) . ?
C01O C02C 1.522(2) . ?
C01P H01O 0.9700 . ?
C01P H01P 0.9700 . ?
C01Q C01V 1.397(2) . ?
C01R H01R 0.9300 . ?
C01R C02D 1.392(3) . ?
C01T H01C 0.9700 . ?
C01T H01D 0.9700 . ?
C01U C026 1.390(2) . ?
C01V H01V 0.9300 . ?
C01W H01E 0.9700 . ?
C01W H01H 0.9700 . ?
C01X H01X 0.9300 . ?
C01Y H01I 0.9700 . ?
C01Y H01J 0.9700 . ?
C01Z H01Z 0.9300 . ?
C01Z C029 1.393(2) . ?
C020 H020 0.9300 . ?
C021 C023 1.395(2) . ?
C022 H02 0.9700 . ?
C022 H 0.9700 . ?
C023 C02F 1.518(2) . ?
C023 C02G 1.386(3) . ?
C024 C02K 1.391(2) . ?
C024 C02O 1.518(2) . ?
C025 C027 1.389(3) . ?
C025 C029 1.395(3) . ?
C025 C02M 1.519(2) . ?
C026 C02K 1.398(2) . ?
C027 H027 0.9300 . ?
C028 H1 0.9600 . ?
C028 HA 0.9600 . ?
C028 HB 0.9600 . ?
C02A C02L 1.396(3) . ?
C02A C02M 1.520(2) . ?
C02A C02P 1.390(3) . ?
C02B C02D 1.393(2) . ?
C02C H02A 0.9700 . ?
C02C H02B 0.9700 . ?
C02D C02F 1.523(2) . ?
C02E H2 0.9700 . ?
C02E HC 0.9700 . ?
C02E C02R 1.494(3) . ?
C02F H02C 0.9700 . ?
C02F H02D 0.9700 . ?
C02G H02G 0.9300 . ?
C02H C02I 1.386(3) . ?
C02H C02N 1.391(3) . ?
C02H C02O 1.520(2) . ?
C02I C02L 1.396(3) . ?
C02J H02E 0.9600 . ?
C02J H02F 0.9600 . ?
C02J H02H 0.9600 . ?
C02K H3 0.9300 . ?
C02L H4 0.9300 . ?
C02M H5 0.9700 . ?
C02M HD 0.9700 . ?
C02N H6 0.9300 . ?
C02N C02P 1.401(2) . ?
C02O H7 0.9700 . ?
C02O HE 0.9700 . ?
C02Q H02I 0.9600 . ?
C02Q H02J 0.9600 . ?
C02Q H02K 0.9600 . ?
C02R HF 0.9700 . ?
C02R HG 0.9700 . ?
C02R H8 0.9700 . ?
C02R HH 0.9700 . ?
C02R HI 0.9700 . ?
C02R HJ 0.9700 . ?
C02R Br7 1.922(6) . ?
C02R Br6 1.982(4) . ?
C02S H9 0.9600 . ?
C02S HK 0.9600 . ?
C02S HL 0.9600 . ?
C02T H10 0.9700 . ?
C02T HM 0.9700 . ?
C02T C038 1.504(3) . ?
C02U H11 0.9600 . ?
C02U HN 0.9600 . ?
C02U HO 0.9600 . ?
C02V H02L 0.9700 . ?
C02V H02M 0.9700 . ?
C02V C02W 1.501(3) . ?
C02W H02P 0.9700 . ?
C02W H02Q 0.9700 . ?
C02W H02N 0.9700 . ?
C02W H02O 0.9700 . ?
C02W H02R 0.9700 . ?
C02W H02S 0.9700 . ?
C02W Br2 1.925(6) . ?
C02W Br3 2.040(4) . ?
C02X H02T 0.9600 . ?
C02X H02U 0.9600 . ?
C02X H02V 0.9600 . ?
C02Y H02W 0.9600 . ?
C02Y H02X 0.9600 . ?
C02Y H02Y 0.9600 . ?
C02Z H02Z 0.9600 . ?
C02Z HP 0.9600 . ?
C02Z HQ 0.9600 . ?
C030 H03A 0.9600 . ?
C030 H03B 0.9600 . ?
C030 H03C 0.9600 . ?
C031 H03T 0.9600 . ?
C031 H03U 0.9600 . ?
C031 H03V 0.9600 . ?
C032 H03W 0.9600 . ?
C032 H03X 0.9600 . ?
C032 H03Y 0.9600 . ?
C033 H03D 0.9600 . ?
C033 H03E 0.9600 . ?
C033 H03F 0.9600 . ?
C034 H03G 0.9600 . ?
C034 H03H 0.9600 . ?
C034 H03I 0.9600 . ?
C035 H14 0.9600 . ?
C035 HR 0.9600 . ?
C035 HS 0.9600 . ?
C035 C039 1.430(3) . ?
C036 H03Z 0.9600 . ?
C036 HT 0.9600 . ?
C036 HU 0.9600 . ?
C037 H03J 0.9700 . ?
C037 H03K 0.9700 . ?
C037 C03C 1.494(3) . ?
C038 HV 0.9700 . ?
C038 HW 0.9700 . ?
C038 H03 0.9700 . ?
C038 HX 0.9700 . ?
C038 HY 0.9700 . ?
C038 HZ 0.9700 . ?
C038 Br1 1.894(4) . ?
C038 Br5 2.069(4) . ?
C038 Br4 1.828(6) . ?
C039 N03K 1.120(4) . ?
N03A C03B 1.125(4) . ?
C03B C03M 1.436(4) . ?
C03C H03N 0.9700 . ?
C03C H03O 0.9700 . ?
C03C H03M 0.9700 . ?
C03C H03L 0.9700 . ?
C03C H03P 0.9700 . ?
C03C H03Q 0.9700 . ?
C03C H03R 0.9700 . ?
C03C H03S 0.9700 . ?
C03C Br8 2.067(10) . ?
C03C Br10 1.846(14) . ?
C03C Br9 2.024(9) . ?
C03D N03E 1.158(4) . ?
C03D C03H 1.436(5) . ?
C03F N03I 1.128(4) . ?
C03F C03J 1.442(4) . ?
C03G H12 0.9600 . ?
C03G H18 0.9600 . ?
C03G H19 0.9600 . ?
C03H H16 0.9600 . ?
C03H H20 0.9600 . ?
C03H H21 0.9600 . ?
C03J H17 0.9600 . ?
C03J H22 0.9600 . ?
C03J H23 0.9600 . ?
C03L H13 0.9600 . ?
C03L H24 0.9600 . ?
C03L H25 0.9600 . ?
C03M H15 0.9600 . ?
C03M H26 0.9600 . ?
C03M H27 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
C013 O005 C02J 117.20(13) . . ?
C00P O006 C028 117.43(13) . . ?
C017 O007 C02E 117.54(13) . . ?
C01K O008 C02X 117.28(13) . . ?
C016 O009 C02Q 117.11(13) . . ?
C00U O00A C02U 117.51(13) . . ?
C019 O00B C030 113.78(13) . . ?
C00S O00C C02S 116.12(12) . . ?
C01Q O00D C02Z 117.52(13) . . ?
C00Z O00E C031 116.71(14) . . ?
C01N O00F C036 117.30(15) . . ?
C01E O00G C034 117.95(15) . . ?
C01S O00H C033 117.38(15) . . ?
C02B O00I C02Y 116.98(14) . . ?
C021 O00J C02V 118.79(14) . . ?
C01J O00K C037 116.71(17) . . ?
C02P O00L C03G 116.85(15) . . ?
C029 O00M C02T 116.22(14) . . ?
C026 O00N C03L 117.80(16) . . ?
C02I O00O C032 118.50(16) . . ?
O006 C00P C00X 123.53(14) . . ?
O006 C00P C012 116.31(13) . . ?
C012 C00P C00X 120.10(14) . . ?
C00S C00Q C022 120.90(15) . . ?
C01C C00Q C00S 118.88(14) . . ?
C01C C00Q C022 120.21(14) . . ?
C013 C00R C01W 120.96(13) . . ?
C01G C00R C013 118.02(14) . . ?
C01G C00R C01W 120.86(14) . . ?
O00C C00S C00Q 116.93(14) . . ?
O00C C00S C018 123.12(14) . . ?
C00Q C00S C018 119.95(15) . . ?
C00X C00T C00Z 118.77(14) . . ?
C00X C00T C022 121.27(14) . . ?
C00Z C00T C022 119.85(14) . . ?
O00A C00U C00V 116.21(13) . . ?
O00A C00U C01C 123.88(14) . . ?
C01C C00U C00V 119.90(15) . . ?
C00U C00V C01P 120.50(14) . . ?
C018 C00V C00U 118.45(14) . . ?
C018 C00V C01P 121.05(13) . . ?
C01B C00W C01E 118.59(14) . . ?
C01B C00W C01T 121.69(14) . . ?
C01E C00W C01T 119.67(14) . . ?
C00P C00X H00X 119.5 . . ?
C00T C00X C00P 121.03(14) . . ?
C00T C00X H00X 119.5 . . ?
C011 C00Y C01Q 118.76(14) . . ?
C011 C00Y C01T 120.42(14) . . ?
C01Q C00Y C01T 120.78(14) . . ?
O00E C00Z C00T 116.05(14) . . ?
O00E C00Z C010 123.99(15) . . ?
C010 C00Z C00T 119.96(14) . . ?
C00Z C010 H010 119.4 . . ?
C012 C010 C00Z 121.14(14) . . ?
C012 C010 H010 119.4 . . ?
C00Y C011 H011 119.4 . . ?
C01S C011 C00Y 121.11(15) . . ?
C01S C011 H011 119.4 . . ?
C00P C012 C01I 121.54(14) . . ?
C010 C012 C00P 118.94(14) . . ?
C010 C012 C01I 119.49(14) . . ?
O005 C013 C00R 115.55(13) . . ?
O005 C013 C01X 123.77(14) . . ?
C01X C013 C00R 120.68(14) . . ?
C01A C014 C01W 121.07(14) . . ?
C01J C014 C01A 118.09(15) . . ?
C01J C014 C01W 120.82(15) . . ?
C019 C015 C01X 118.17(14) . . ?
C019 C015 C02C 121.48(15) . . ?
C01X C015 C02C 120.35(15) . . ?
O009 C016 C01B 123.58(14) . . ?
O009 C016 C01L 116.36(14) . . ?
C01B C016 C01L 120.05(15) . . ?
O007 C017 C01M 115.72(14) . . ?
O007 C017 C027 124.23(15) . . ?
C027 C017 C01M 120.05(16) . . ?
C00S C018 H018 119.3 . . ?
C00V C018 C00S 121.43(14) . . ?
C00V C018 H018 119.3 . . ?
O00B C019 C01G 119.43(15) . . ?
C015 C019 O00B 119.76(14) . . ?
C015 C019 C01G 120.71(14) . . ?
C014 C01A H01A 119.3 . . ?
C021 C01A C014 121.45(15) . . ?
C021 C01A H01A 119.3 . . ?
C00W C01B C016 121.20(14) . . ?
C00W C01B H01B 119.4 . . ?
C016 C01B H01B 119.4 . . ?
C00Q C01C C00U 121.36(14) . . ?
C00Q C01C H01K 119.3 . . ?
C00U C01C H01K 119.3 . . ?
C01F C01D C01K 118.96(14) . . ?
C01F C01D C01Y 120.55(14) . . ?
C01K C01D C01Y 120.45(15) . . ?
O00G C01E C00W 115.26(14) . . ?
O00G C01E C020 124.55(15) . . ?
C020 C01E C00W 120.19(15) . . ?
C01D C01F H01F 119.5 . . ?
C01D C01F C02B 121.07(15) . . ?
C02B C01F H01F 119.5 . . ?
C00R C01G C019 121.36(15) . . ?
C00R C01G H01G 119.3 . . ?
C019 C01G H01G 119.3 . . ?
C01N C01H H01L 119.6 . . ?
C01N C01H C01U 120.80(16) . . ?
C01U C01H H01L 119.6 . . ?
C012 C01I H01M 109.3 . . ?
C012 C01I H01N 109.3 . . ?
C012 C01I C01U 111.43(12) . . ?
H01M C01I H01N 108.0 . . ?
C01U C01I H01M 109.3 . . ?
C01U C01I H01N 109.3 . . ?
O00K C01J C014 115.91(15) . . ?
O00K C01J C02G 123.65(15) . . ?
C014 C01J C02G 120.44(16) . . ?
O008 C01K C01D 116.03(13) . . ?
O008 C01K C01R 124.20(15) . . ?
C01R C01K C01D 119.76(16) . . ?
C016 C01L C01Y 121.11(15) . . ?
C020 C01L C016 118.77(14) . . ?
C020 C01L C01Y 120.01(14) . . ?
C017 C01M C01P 121.28(15) . . ?
C01Z C01M C017 118.20(15) . . ?
C01Z C01M C01P 120.51(14) . . ?
O00F C01N C01H 123.84(16) . . ?
O00F C01N C024 115.65(15) . . ?
C01H C01N C024 120.49(15) . . ?
C01S C01O C02C 120.80(15) . . ?
C01V C01O C01S 119.02(14) . . ?
C01V C01O C02C 120.18(15) . . ?
C00V C01P H01O 108.9 . . ?
C00V C01P H01P 108.9 . . ?
C01M C01P C00V 113.20(12) . . ?
C01M C01P H01O 108.9 . . ?
C01M C01P H01P 108.9 . . ?
H01O C01P H01P 107.8 . . ?
O00D C01Q C00Y 115.89(14) . . ?
O00D C01Q C01V 124.02(15) . . ?
C00Y C01Q C01V 120.09(15) . . ?
C01K C01R H01R 119.3 . . ?
C02D C01R C01K 121.37(15) . . ?
C02D C01R H01R 119.3 . . ?
O00H C01S C011 123.59(16) . . ?
O00H C01S C01O 116.30(14) . . ?
C011 C01S C01O 120.10(15) . . ?
C00W C01T H01C 109.5 . . ?
C00W C01T H01D 109.5 . . ?
C00Y C01T C00W 110.67(12) . . ?
C00Y C01T H01C 109.5 . . ?
C00Y C01T H01D 109.5 . . ?
H01C C01T H01D 108.1 . . ?
C01H C01U C01I 120.25(15) . . ?
C026 C01U C01H 118.78(15) . . ?
C026 C01U C01I 120.97(14) . . ?
C01O C01V C01Q 120.91(15) . . ?
C01O C01V H01V 119.5 . . ?
C01Q C01V H01V 119.5 . . ?
C00R C01W C014 110.12(11) . . ?
C00R C01W H01E 109.6 . . ?
C00R C01W H01H 109.6 . . ?
C014 C01W H01E 109.6 . . ?
C014 C01W H01H 109.6 . . ?
H01E C01W H01H 108.2 . . ?
C013 C01X C015 121.03(15) . . ?
C013 C01X H01X 119.5 . . ?
C015 C01X H01X 119.5 . . ?
C01D C01Y H01I 109.5 . . ?
C01D C01Y H01J 109.5 . . ?
C01L C01Y C01D 110.93(12) . . ?
C01L C01Y H01I 109.5 . . ?
C01L C01Y H01J 109.5 . . ?
H01I C01Y H01J 108.0 . . ?
C01M C01Z H01Z 119.1 . . ?
C01M C01Z C029 121.72(16) . . ?
C029 C01Z H01Z 119.1 . . ?
C01E C020 H020 119.4 . . ?
C01L C020 C01E 121.13(15) . . ?
C01L C020 H020 119.4 . . ?
O00J C021 C01A 123.95(15) . . ?
O00J C021 C023 115.79(15) . . ?
C01A C021 C023 120.25(16) . . ?
C00Q C022 H02 109.4 . . ?
C00Q C022 H 109.4 . . ?
C00T C022 C00Q 111.19(12) . . ?
C00T C022 H02 109.4 . . ?
C00T C022 H 109.4 . . ?
H02 C022 H 108.0 . . ?
C021 C023 C02F 121.04(16) . . ?
C02G C023 C021 118.41(15) . . ?
C02G C023 C02F 120.54(15) . . ?
C01N C024 C02O 120.59(15) . . ?
C02K C024 C01N 118.74(15) . . ?
C02K C024 C02O 120.66(17) . . ?
C027 C025 C029 118.38(15) . . ?
C027 C025 C02M 120.11(16) . . ?
C029 C025 C02M 121.43(17) . . ?
O00N C026 C01U 116.42(14) . . ?
O00N C026 C02K 123.35(16) . . ?
C01U C026 C02K 120.22(15) . . ?
C017 C027 H027 119.3 . . ?
C025 C027 C017 121.47(15) . . ?
C025 C027 H027 119.3 . . ?
O006 C028 H1 109.5 . . ?
O006 C028 HA 109.5 . . ?
O006 C028 HB 109.5 . . ?
H1 C028 HA 109.5 . . ?
H1 C028 HB 109.5 . . ?
HA C028 HB 109.5 . . ?
O00M C029 C01Z 122.02(16) . . ?
O00M C029 C025 117.83(16) . . ?
C01Z C029 C025 120.14(17) . . ?
C02L C02A C02M 119.85(18) . . ?
C02P C02A C02L 118.55(16) . . ?
C02P C02A C02M 121.58(16) . . ?
O00I C02B C01F 123.15(16) . . ?
O00I C02B C02D 116.61(14) . . ?
C02D C02B C01F 120.24(16) . . ?
C015 C02C C01O 112.09(13) . . ?
C015 C02C H02A 109.2 . . ?
C015 C02C H02B 109.2 . . ?
C01O C02C H02A 109.2 . . ?
C01O C02C H02B 109.2 . . ?
H02A C02C H02B 107.9 . . ?
C01R C02D C02B 118.58(14) . . ?
C01R C02D C02F 120.46(15) . . ?
C02B C02D C02F 120.95(16) . . ?
O007 C02E H2 110.1 . . ?
O007 C02E HC 110.1 . . ?
O007 C02E C02R 108.18(14) . . ?
H2 C02E HC 108.4 . . ?
C02R C02E H2 110.1 . . ?
C02R C02E HC 110.1 . . ?
C023 C02F C02D 112.13(13) . . ?
C023 C02F H02C 109.2 . . ?
C023 C02F H02D 109.2 . . ?
C02D C02F H02C 109.2 . . ?
C02D C02F H02D 109.2 . . ?
H02C C02F H02D 107.9 . . ?
C01J C02G H02G 119.3 . . ?
C023 C02G C01J 121.34(15) . . ?
C023 C02G H02G 119.3 . . ?
C02I C02H C02N 119.06(16) . . ?
C02I C02H C02O 120.61(17) . . ?
C02N C02H C02O 120.32(19) . . ?
O00O C02I C02H 115.65(16) . . ?
O00O C02I C02L 124.1(2) . . ?
C02H C02I C02L 120.23(17) . . ?
O005 C02J H02E 109.5 . . ?
O005 C02J H02F 109.5 . . ?
O005 C02J H02H 109.5 . . ?
H02E C02J H02F 109.5 . . ?
H02E C02J H02H 109.5 . . ?
H02F C02J H02H 109.5 . . ?
C024 C02K C026 120.94(16) . . ?
C024 C02K H3 119.5 . . ?
C026 C02K H3 119.5 . . ?
C02A C02L C02I 121.07(19) . . ?
C02A C02L H4 119.5 . . ?
C02I C02L H4 119.5 . . ?
C025 C02M C02A 110.32(13) . . ?
C025 C02M H5 109.6 . . ?
C025 C02M HD 109.6 . . ?
C02A C02M H5 109.6 . . ?
C02A C02M HD 109.6 . . ?
H5 C02M HD 108.1 . . ?
C02H C02N H6 119.6 . . ?
C02H C02N C02P 120.75(19) . . ?
C02P C02N H6 119.6 . . ?
C024 C02O C02H 112.22(13) . . ?
C024 C02O H7 109.2 . . ?
C024 C02O HE 109.2 . . ?
C02H C02O H7 109.2 . . ?
C02H C02O HE 109.2 . . ?
H7 C02O HE 107.9 . . ?
O00L C02P C02A 117.25(15) . . ?
O00L C02P C02N 122.43(19) . . ?
C02A C02P C02N 120.31(17) . . ?
O009 C02Q H02I 109.5 . . ?
O009 C02Q H02J 109.5 . . ?
O009 C02Q H02K 109.5 . . ?
H02I C02Q H02J 109.5 . . ?
H02I C02Q H02K 109.5 . . ?
H02J C02Q H02K 109.5 . . ?
Br01 C02R HF 109.0 . . ?
Br01 C02R HG 109.0 . . ?
C02E C02R Br01 112.9(3) . . ?
C02E C02R HF 109.0 . . ?
C02E C02R HG 109.0 . . ?
C02E C02R H8 109.0 . . ?
C02E C02R HH 109.0 . . ?
C02E C02R HI 109.8 . . ?
C02E C02R HJ 109.8 . . ?
C02E C02R Br7 113.1(3) . . ?
C02E C02R Br6 109.4(2) . . ?
HF C02R HG 107.8 . . ?
H8 C02R HH 107.8 . . ?
HI C02R HJ 108.2 . . ?
Br7 C02R H8 109.0 . . ?
Br7 C02R HH 109.0 . . ?
Br6 C02R HI 109.8 . . ?
Br6 C02R HJ 109.8 . . ?
O00C C02S H9 109.5 . . ?
O00C C02S HK 109.5 . . ?
O00C C02S HL 109.5 . . ?
H9 C02S HK 109.5 . . ?
H9 C02S HL 109.5 . . ?
HK C02S HL 109.5 . . ?
O00M C02T H10 110.4 . . ?
O00M C02T HM 110.4 . . ?
O00M C02T C038 106.42(18) . . ?
H10 C02T HM 108.6 . . ?
C038 C02T H10 110.4 . . ?
C038 C02T HM 110.4 . . ?
O00A C02U H11 109.5 . . ?
O00A C02U HN 109.5 . . ?
O00A C02U HO 109.5 . . ?
H11 C02U HN 109.5 . . ?
H11 C02U HO 109.5 . . ?
HN C02U HO 109.5 . . ?
O00J C02V H02L 109.7 . . ?
O00J C02V H02M 109.7 . . ?
O00J C02V C02W 110.00(16) . . ?
H02L C02V H02M 108.2 . . ?
C02W C02V H02L 109.7 . . ?
C02W C02V H02M 109.7 . . ?
Br02 C02W H02P 108.7 . . ?
Br02 C02W H02Q 108.7 . . ?
C02V C02W Br02 114.22(18) . . ?
C02V C02W H02P 108.7 . . ?
C02V C02W H02Q 108.7 . . ?
C02V C02W H02N 110.6 . . ?
C02V C02W H02O 110.6 . . ?
C02V C02W H02R 111.1 . . ?
C02V C02W H02S 111.1 . . ?
C02V C02W Br2 105.9(3) . . ?
C02V C02W Br3 103.28(19) . . ?
H02P C02W H02Q 107.6 . . ?
H02N C02W H02O 108.7 . . ?
H02R C02W H02S 109.1 . . ?
Br2 C02W H02N 110.6 . . ?
Br2 C02W H02O 110.6 . . ?
Br3 C02W H02R 111.1 . . ?
Br3 C02W H02S 111.1 . . ?
O008 C02X H02T 109.5 . . ?
O008 C02X H02U 109.5 . . ?
O008 C02X H02V 109.5 . . ?
H02T C02X H02U 109.5 . . ?
H02T C02X H02V 109.5 . . ?
H02U C02X H02V 109.5 . . ?
O00I C02Y H02W 109.5 . . ?
O00I C02Y H02X 109.5 . . ?
O00I C02Y H02Y 109.5 . . ?
H02W C02Y H02X 109.5 . . ?
H02W C02Y H02Y 109.5 . . ?
H02X C02Y H02Y 109.5 . . ?
O00D C02Z H02Z 109.5 . . ?
O00D C02Z HP 109.5 . . ?
O00D C02Z HQ 109.5 . . ?
H02Z C02Z HP 109.5 . . ?
H02Z C02Z HQ 109.5 . . ?
HP C02Z HQ 109.5 . . ?
O00B C030 H03A 109.5 . . ?
O00B C030 H03B 109.5 . . ?
O00B C030 H03C 109.5 . . ?
H03A C030 H03B 109.5 . . ?
H03A C030 H03C 109.5 . . ?
H03B C030 H03C 109.5 . . ?
O00E C031 H03T 109.5 . . ?
O00E C031 H03U 109.5 . . ?
O00E C031 H03V 109.5 . . ?
H03T C031 H03U 109.5 . . ?
H03T C031 H03V 109.5 . . ?
H03U C031 H03V 109.5 . . ?
O00O C032 H03W 109.5 . . ?
O00O C032 H03X 109.5 . . ?
O00O C032 H03Y 109.5 . . ?
H03W C032 H03X 109.5 . . ?
H03W C032 H03Y 109.5 . . ?
H03X C032 H03Y 109.5 . . ?
O00H C033 H03D 109.5 . . ?
O00H C033 H03E 109.5 . . ?
O00H C033 H03F 109.5 . . ?
H03D C033 H03E 109.5 . . ?
H03D C033 H03F 109.5 . . ?
H03E C033 H03F 109.5 . . ?
O00G C034 H03G 109.5 . . ?
O00G C034 H03H 109.5 . . ?
O00G C034 H03I 109.5 . . ?
H03G C034 H03H 109.5 . . ?
H03G C034 H03I 109.5 . . ?
H03H C034 H03I 109.5 . . ?
H14 C035 HR 109.5 . . ?
H14 C035 HS 109.5 . . ?
HR C035 HS 109.5 . . ?
C039 C035 H14 109.5 . . ?
C039 C035 HR 109.5 . . ?
C039 C035 HS 109.5 . . ?
O00F C036 H03Z 109.5 . . ?
O00F C036 HT 109.5 . . ?
O00F C036 HU 109.5 . . ?
H03Z C036 HT 109.5 . . ?
H03Z C036 HU 109.5 . . ?
HT C036 HU 109.5 . . ?
O00K C037 H03J 109.9 . . ?
O00K C037 H03K 109.9 . . ?
O00K C037 C03C 109.1(2) . . ?
H03J C037 H03K 108.3 . . ?
C03C C037 H03J 109.9 . . ?
C03C C037 H03K 109.9 . . ?
C02T C038 HV 108.8 . . ?
C02T C038 HW 108.8 . . ?
C02T C038 H03 110.9 . . ?
C02T C038 HX 110.9 . . ?
C02T C038 HY 110.0 . . ?
C02T C038 HZ 110.0 . . ?
C02T C038 Br1 113.75(19) . . ?
C02T C038 Br5 104.4(2) . . ?
C02T C038 Br4 108.7(3) . . ?
HV C038 HW 107.7 . . ?
H03 C038 HX 108.9 . . ?
HY C038 HZ 108.3 . . ?
Br1 C038 HV 108.8 . . ?
Br1 C038 HW 108.8 . . ?
Br5 C038 H03 110.9 . . ?
Br5 C038 HX 110.9 . . ?
Br4 C038 HY 110.0 . . ?
Br4 C038 HZ 110.0 . . ?
N03K C039 C035 179.1(3) . . ?
N03A C03B C03M 178.2(4) . . ?
Br03 C03C H03N 108.0 . . ?
Br03 C03C H03O 108.0 . . ?
C037 C03C Br03 117.2(3) . . ?
C037 C03C H03N 108.0 . . ?
C037 C03C H03O 108.0 . . ?
C037 C03C H03M 109.4 . . ?
C037 C03C H03L 109.4 . . ?
C037 C03C H03P 110.0 . . ?
C037 C03C H03Q 110.0 . . ?
C037 C03C H03R 110.3 . . ?
C037 C03C H03S 110.3 . . ?
C037 C03C Br8 111.3(4) . . ?
C037 C03C Br10 108.4(4) . . ?
C037 C03C Br9 107.0(4) . . ?
H03N C03C H03O 107.2 . . ?
H03M C03C H03L 108.0 . . ?
H03P C03C H03Q 108.4 . . ?
H03R C03C H03S 108.6 . . ?
Br8 C03C H03M 109.4 . . ?
Br8 C03C H03L 109.4 . . ?
Br10 C03C H03P 110.0 . . ?
Br10 C03C H03Q 110.0 . . ?
Br9 C03C H03R 110.3 . . ?
Br9 C03C H03S 110.3 . . ?
N03E C03D C03H 177.8(4) . . ?
N03I C03F C03J 179.1(5) . . ?
O00L C03G H12 109.5 . . ?
O00L C03G H18 109.5 . . ?
O00L C03G H19 109.5 . . ?
H12 C03G H18 109.5 . . ?
H12 C03G H19 109.5 . . ?
H18 C03G H19 109.5 . . ?
C03D C03H H16 109.5 . . ?
C03D C03H H20 109.5 . . ?
C03D C03H H21 109.5 . . ?
H16 C03H H20 109.5 . . ?
H16 C03H H21 109.5 . . ?
H20 C03H H21 109.5 . . ?
C03F C03J H17 109.5 . . ?
C03F C03J H22 109.5 . . ?
C03F C03J H23 109.5 . . ?
H17 C03J H22 109.5 . . ?
H17 C03J H23 109.5 . . ?
H22 C03J H23 109.5 . . ?
O00N C03L H13 109.5 . . ?
O00N C03L H24 109.5 . . ?
O00N C03L H25 109.5 . . ?
H13 C03L H24 109.5 . . ?
H13 C03L H25 109.5 . . ?
H24 C03L H25 109.5 . . ?
C03B C03M H15 109.5 . . ?
C03B C03M H26 109.5 . . ?
C03B C03M H27 109.5 . . ?
H15 C03M H26 109.5 . . ?
H15 C03M H27 109.5 . . ?
H26 C03M H27 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
O005 C013 C01X C015 -179.59(13) . . . . ?
O006 C00P C00X C00T 177.17(13) . . . . ?
O006 C00P C012 C010 -178.80(13) . . . . ?
O006 C00P C012 C01I -0.9(2) . . . . ?
O007 C017 C01M C01P -1.5(2) . . . . ?
O007 C017 C01M C01Z 179.51(13) . . . . ?
O007 C017 C027 C025 178.88(14) . . . . ?
O007 C02E C02R Br01 66.6(2) . . . . ?
O007 C02E C02R Br7 66.8(2) . . . . ?
O007 C02E C02R Br6 68.6(2) . . . . ?
O008 C01K C01R C02D 178.86(15) . . . . ?
O009 C016 C01B C00W -177.37(13) . . . . ?
O009 C016 C01L C01Y 2.2(2) . . . . ?
O009 C016 C01L C020 178.53(13) . . . . ?
O00A C00U C00V C018 177.67(13) . . . . ?
O00A C00U C00V C01P -2.0(2) . . . . ?
O00A C00U C01C C00Q -177.90(14) . . . . ?
O00B C019 C01G C00R -173.85(13) . . . . ?
O00C C00S C018 C00V -179.58(14) . . . . ?
O00D C01Q C01V C01O -179.71(15) . . . . ?
O00E C00Z C010 C012 -179.02(14) . . . . ?
O00F C01N C024 C02K 179.12(15) . . . . ?
O00F C01N C024 C02O -2.4(2) . . . . ?
O00G C01E C020 C01L -176.76(14) . . . . ?
O00I C02B C02D C01R 179.61(15) . . . . ?
O00I C02B C02D C02F -1.2(2) . . . . ?
O00J C021 C023 C02F 2.7(2) . . . . ?
O00J C021 C023 C02G -178.73(14) . . . . ?
O00J C02V C02W Br02 176.60(15) . . . . ?
O00J C02V C02W Br2 179.4(2) . . . . ?
O00J C02V C02W Br3 -179.33(14) . . . . ?
O00K C01J C02G C023 -179.62(15) . . . . ?
O00K C037 C03C Br03 69.3(5) . . . . ?
O00K C037 C03C Br8 63.9(4) . . . . ?
O00K C037 C03C Br10 72.7(6) . . . . ?
O00K C037 C03C Br9 66.9(4) . . . . ?
O00M C02T C038 Br1 165.58(17) . . . . ?
O00M C02T C038 Br5 178.69(19) . . . . ?
O00M C02T C038 Br4 174.6(3) . . . . ?
O00N C026 C02K C024 177.68(17) . . . . ?
O00O C02I C02L C02A -178.62(17) . . . . ?
C00P C012 C01I C01U -97.84(17) . . . . ?
C00Q C00S C018 C00V 1.1(2) . . . . ?
C00R C013 C01X C015 1.0(2) . . . . ?
C00S C00Q C01C C00U 0.4(2) . . . . ?
C00S C00Q C022 C00T -95.10(17) . . . . ?
C00T C00Z C010 C012 1.2(2) . . . . ?
C00U C00V C018 C00S 0.2(2) . . . . ?
C00U C00V C01P C01M -78.35(18) . . . . ?
C00V C00U C01C C00Q 0.9(2) . . . . ?
C00W C01E C020 C01L 2.9(2) . . . . ?
C00X C00P C012 C010 -1.6(2) . . . . ?
C00X C00P C012 C01I 176.26(13) . . . . ?
C00X C00T C00Z O00E 177.61(13) . . . . ?
C00X C00T C00Z C010 -2.6(2) . . . . ?
C00X C00T C022 C00Q 91.11(18) . . . . ?
C00Y C011 C01S O00H -179.18(15) . . . . ?
C00Y C011 C01S C01O 1.2(2) . . . . ?
C00Y C01Q C01V C01O 0.4(2) . . . . ?
C00Z C00T C00X C00P 1.9(2) . . . . ?
C00Z C00T C022 C00Q -85.15(17) . . . . ?
C00Z C010 C012 C00P 0.9(2) . . . . ?
C00Z C010 C012 C01I -177.00(13) . . . . ?
C010 C012 C01I C01U 80.00(17) . . . . ?
C011 C00Y C01Q O00D 179.84(14) . . . . ?
C011 C00Y C01Q C01V -0.3(2) . . . . ?
C011 C00Y C01T C00W -91.21(17) . . . . ?
C012 C00P C00X C00T 0.2(2) . . . . ?
C012 C01I C01U C01H 75.33(18) . . . . ?
C012 C01I C01U C026 -104.40(17) . . . . ?
C013 C00R C01G C019 -1.1(2) . . . . ?
C013 C00R C01W C014 85.19(17) . . . . ?
C014 C01A C021 O00J -179.76(14) . . . . ?
C014 C01A C021 C023 0.3(2) . . . . ?
C014 C01J C02G C023 0.3(2) . . . . ?
C015 C019 C01G C00R 2.4(2) . . . . ?
C016 C01L C01Y C01D 94.00(17) . . . . ?
C016 C01L C020 C01E -1.8(2) . . . . ?
C017 O007 C02E C02R 177.25(13) . . . . ?
C017 C01M C01P C00V -91.39(17) . . . . ?
C017 C01M C01Z C029 1.9(2) . . . . ?
C018 C00V C01P C01M 102.00(17) . . . . ?
C019 C015 C01X C013 0.3(2) . . . . ?
C019 C015 C02C C01O 89.40(18) . . . . ?
C01A C014 C01J O00K -178.86(13) . . . . ?
C01A C014 C01J C02G 1.3(2) . . . . ?
C01A C014 C01W C00R -80.51(17) . . . . ?
C01A C021 C023 C02F -177.36(14) . . . . ?
C01A C021 C023 C02G 1.2(2) . . . . ?
C01B C00W C01E O00G 177.91(13) . . . . ?
C01B C00W C01E C020 -1.8(2) . . . . ?
C01B C00W C01T C00Y -90.94(16) . . . . ?
C01B C016 C01L C01Y -176.67(13) . . . . ?
C01B C016 C01L C020 -0.4(2) . . . . ?
C01C C00Q C00S O00C 179.22(13) . . . . ?
C01C C00Q C00S C018 -1.5(2) . . . . ?
C01C C00Q C022 C00T 85.36(18) . . . . ?
C01C C00U C00V C018 -1.2(2) . . . . ?
C01C C00U C00V C01P 179.09(13) . . . . ?
C01D C01F C02B O00I 179.73(15) . . . . ?
C01D C01F C02B C02D 0.1(2) . . . . ?
C01D C01K C01R C02D -0.3(2) . . . . ?
C01E C00W C01B C016 -0.4(2) . . . . ?
C01E C00W C01T C00Y 86.35(17) . . . . ?
C01F C01D C01K O008 -179.57(14) . . . . ?
C01F C01D C01K C01R -0.3(2) . . . . ?
C01F C01D C01Y C01L -89.93(18) . . . . ?
C01F C02B C02D C01R -0.7(2) . . . . ?
C01F C02B C02D C02F 178.43(15) . . . . ?
C01G C00R C013 O005 179.93(13) . . . . ?
C01G C00R C013 C01X -0.6(2) . . . . ?
C01G C00R C01W C014 -90.06(16) . . . . ?
C01H C01N C024 C02K 0.5(2) . . . . ?
C01H C01N C024 C02O 178.95(14) . . . . ?
C01H C01U C026 O00N -177.43(15) . . . . ?
C01H C01U C026 C02K 1.9(2) . . . . ?
C01I C01U C026 O00N 2.3(2) . . . . ?
C01I C01U C026 C02K -178.33(15) . . . . ?
C01J O00K C037 C03C -173.0(2) . . . . ?
C01J C014 C01A C021 -1.5(2) . . . . ?
C01J C014 C01W C00R 97.74(16) . . . . ?
C01K C01D C01F C02B 0.4(2) . . . . ?
C01K C01D C01Y C01L 87.89(17) . . . . ?
C01K C01R C02D C02B 0.8(2) . . . . ?
C01K C01R C02D C02F -178.33(14) . . . . ?
C01L C016 C01B C00W 1.5(2) . . . . ?
C01M C017 C027 C025 -0.8(2) . . . . ?
C01M C01Z C029 O00M 179.16(14) . . . . ?
C01M C01Z C029 C025 -1.4(2) . . . . ?
C01N C01H C01U C01I 179.22(14) . . . . ?
C01N C01H C01U C026 -1.0(2) . . . . ?
C01N C024 C02K C026 0.4(3) . . . . ?
C01N C024 C02O C02H -74.1(2) . . . . ?
C01P C00V C018 C00S 179.88(13) . . . . ?
C01P C01M C01Z C029 -177.13(14) . . . . ?
C01Q C00Y C011 C01S -0.5(2) . . . . ?
C01Q C00Y C01T C00W 86.53(17) . . . . ?
C01R C02D C02F C023 -93.7(2) . . . . ?
C01S C01O C01V C01Q 0.3(2) . . . . ?
C01S C01O C02C C015 89.31(19) . . . . ?
C01T C00W C01B C016 176.96(13) . . . . ?
C01T C00W C01E O00G 0.5(2) . . . . ?
C01T C00W C01E C020 -179.18(13) . . . . ?
C01T C00Y C011 C01S 177.24(14) . . . . ?
C01T C00Y C01Q O00D 2.1(2) . . . . ?
C01T C00Y C01Q C01V -178.04(14) . . . . ?
C01U C01H C01N O00F -178.68(14) . . . . ?
C01U C01H C01N C024 -0.2(2) . . . . ?
C01U C026 C02K C024 -1.6(3) . . . . ?
C01V C01O C01S O00H 179.31(14) . . . . ?
C01V C01O C01S C011 -1.0(2) . . . . ?
C01V C01O C02C C015 -90.19(19) . . . . ?
C01W C00R C013 O005 4.5(2) . . . . ?
C01W C00R C013 C01X -176.03(13) . . . . ?
C01W C00R C01G C019 174.33(13) . . . . ?
C01W C014 C01A C021 176.77(13) . . . . ?
C01W C014 C01J O00K 2.8(2) . . . . ?
C01W C014 C01J C02G -177.04(14) . . . . ?
C01X C015 C019 O00B 174.27(13) . . . . ?
C01X C015 C019 C01G -2.0(2) . . . . ?
C01X C015 C02C C01O -89.91(18) . . . . ?
C01Y C01D C01F C02B 178.30(15) . . . . ?
C01Y C01D C01K O008 2.6(2) . . . . ?
C01Y C01D C01K C01R -178.19(14) . . . . ?
C01Y C01L C020 C01E 174.54(13) . . . . ?
C01Z C01M C01P C00V 87.62(17) . . . . ?
C020 C01L C01Y C01D -82.25(18) . . . . ?
C021 O00J C02V C02W -93.67(18) . . . . ?
C021 C023 C02F C02D 84.96(19) . . . . ?
C021 C023 C02G C01J -1.5(2) . . . . ?
C022 C00Q C00S O00C -0.3(2) . . . . ?
C022 C00Q C00S C018 179.00(13) . . . . ?
C022 C00Q C01C C00U 179.98(14) . . . . ?
C022 C00T C00X C00P -174.38(13) . . . . ?
C022 C00T C00Z O00E -6.0(2) . . . . ?
C022 C00T C00Z C010 173.76(13) . . . . ?
C027 C017 C01M C01P 178.21(13) . . . . ?
C027 C017 C01M C01Z -0.8(2) . . . . ?
C027 C025 C029 O00M 179.26(14) . . . . ?
C027 C025 C029 C01Z -0.2(2) . . . . ?
C027 C025 C02M C02A 84.24(19) . . . . ?
C028 O006 C00P C00X 29.5(2) . . . . ?
C028 O006 C00P C012 -153.42(14) . . . . ?
C029 O00M C02T C038 -167.72(17) . . . . ?
C029 C025 C027 C017 1.3(2) . . . . ?
C029 C025 C02M C02A -92.5(2) . . . . ?
C02B C02D C02F C023 87.1(2) . . . . ?
C02C C015 C019 O00B -5.1(2) . . . . ?
C02C C015 C019 C01G 178.68(14) . . . . ?
C02C C015 C01X C013 179.62(14) . . . . ?
C02C C01O C01S O00H -0.2(2) . . . . ?
C02C C01O C01S C011 179.45(14) . . . . ?
C02C C01O C01V C01Q 179.76(14) . . . . ?
C02E O007 C017 C01M -171.91(13) . . . . ?
C02E O007 C017 C027 8.4(2) . . . . ?
C02F C023 C02G C01J 177.10(14) . . . . ?
C02G C023 C02F C02D -93.62(19) . . . . ?
C02H C02I C02L C02A 0.8(3) . . . . ?
C02H C02N C02P O00L 178.92(17) . . . . ?
C02H C02N C02P C02A 0.1(3) . . . . ?
C02I C02H C02N C02P 1.2(3) . . . . ?
C02I C02H C02O C024 -74.9(2) . . . . ?
C02J O005 C013 C00R -167.87(13) . . . . ?
C02J O005 C013 C01X 12.7(2) . . . . ?
C02K C024 C02O C02H 104.3(2) . . . . ?
C02L C02A C02M C025 77.9(2) . . . . ?
C02L C02A C02P O00L -179.83(16) . . . . ?
C02L C02A C02P C02N -0.9(3) . . . . ?
C02M C025 C027 C017 -175.61(13) . . . . ?
C02M C025 C029 O00M -3.9(2) . . . . ?
C02M C025 C029 C01Z 176.64(14) . . . . ?
C02M C02A C02L C02I -177.94(15) . . . . ?
C02M C02A C02P O00L -1.4(2) . . . . ?
C02M C02A C02P C02N 177.49(16) . . . . ?
C02N C02H C02I O00O 177.82(16) . . . . ?
C02N C02H C02I C02L -1.6(3) . . . . ?
C02N C02H C02O C024 104.0(2) . . . . ?
C02O C024 C02K C026 -178.05(16) . . . . ?
C02O C02H C02I O00O -3.2(2) . . . . ?
C02O C02H C02I C02L 177.33(15) . . . . ?
C02O C02H C02N C02P -177.75(16) . . . . ?
C02P C02A C02L C02I 0.5(3) . . . . ?
C02P C02A C02M C025 -100.54(19) . . . . ?
C02Q O009 C016 C01B -4.5(2) . . . . ?
C02Q O009 C016 C01L 176.63(14) . . . . ?
C02S O00C C00S C00Q -142.43(15) . . . . ?
C02S O00C C00S C018 38.3(2) . . . . ?
C02T O00M C029 C01Z -29.6(2) . . . . ?
C02T O00M C029 C025 150.99(16) . . . . ?
C02U O00A C00U C00V -178.98(15) . . . . ?
C02U O00A C00U C01C -0.1(2) . . . . ?
C02V O00J C021 C01A 17.2(2) . . . . ?
C02V O00J C021 C023 -162.87(14) . . . . ?
C02X O008 C01K C01D -179.37(15) . . . . ?
C02X O008 C01K C01R 1.4(2) . . . . ?
C02Y O00I C02B C01F -8.5(3) . . . . ?
C02Y O00I C02B C02D 171.10(17) . . . . ?
C02Z O00D C01Q C00Y 177.65(17) . . . . ?
C02Z O00D C01Q C01V -2.2(3) . . . . ?
C030 O00B C019 C015 100.43(19) . . . . ?
C030 O00B C019 C01G -83.3(2) . . . . ?
C031 O00E C00Z C00T 177.03(16) . . . . ?
C031 O00E C00Z C010 -2.7(2) . . . . ?
C032 O00O C02I C02H 175.31(17) . . . . ?
C032 O00O C02I C02L -5.3(3) . . . . ?
C033 O00H C01S C011 -1.2(3) . . . . ?
C033 O00H C01S C01O 178.45(17) . . . . ?
C034 O00G C01E C00W -178.43(17) . . . . ?
C034 O00G C01E C020 1.3(3) . . . . ?
C036 O00F C01N C01H -16.9(2) . . . . ?
C036 O00F C01N C024 164.55(18) . . . . ?
C037 O00K C01J C014 167.05(18) . . . . ?
C037 O00K C01J C02G -13.1(3) . . . . ?
C03G O00L C02P C02A -164.1(3) . . . . ?
C03G O00L C02P C02N 17.0(3) . . . . ?
C03L O00N C026 C01U -176.4(3) . . . . ?
C03L O00N C026 C02K 4.2(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.160
_oxdiff_exptl_absorpt_empirical_full_min 0.761
####################################################################### 
# 
# 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_a21090909a0532
_database_code_depnum_ccdc_archive 'CCDC 2088012'
loop_
_audit_author_name
_audit_author_address
'Jianyong Zhang'
;Sun Yat Sen University
China
;
_audit_update_record             
;
2021-09-11 deposited with the CCDC.	2021-09-16 downloaded from the CCDC.
;
_audit_creation_date             2021-09-10
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H52 Br2 O10, 3(C3 H7)'
_chemical_formula_sum            'C56 H73 Br2 O10'
_chemical_formula_weight         1065.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         CH
_chemical_oxdiff_usercomment     DBP5-hexane
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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.1481(3)
_cell_length_b                   12.5650(2)
_cell_length_c                   19.1794(5)
_cell_angle_alpha                91.434(2)
_cell_angle_beta                 91.022(2)
_cell_angle_gamma                113.991(2)
_cell_volume                     2672.55(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12469
_cell_measurement_temperature    149.98(10)
_cell_measurement_theta_max      72.8830
_cell_measurement_theta_min      3.8320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.374
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.325
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1118
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0281
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            19261
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.851
_diffrn_reflns_theta_min         3.853
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.98(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  27.00   1.00    1.00    --  -41.14  38.00 -60.00   93
  2  ω   -115.00 -17.00   1.00    1.00    --  -41.14 -38.00 120.00   98
  3  ω    -70.00  24.00   1.00    1.00    --  -41.14  77.00  30.00   94
  4  ω     42.00  69.00   1.00    1.00    --   41.14-125.00-180.00   27
  5  ω     63.00  89.00   1.00    1.00    --   41.14-125.00 -90.00   26
  6  ω     65.00 112.00   1.00    1.00    --  105.29-125.00  90.00   47
  7  ω    110.00 178.00   1.00    1.00    --  105.29  77.00-150.00   68
  8  ω     43.00 100.00   1.00    1.00    --  105.29 -94.00 120.00   57
  9  ω     81.00 106.00   1.00    1.00    --  105.29 -94.00 150.00   25
 10  ω     24.00  50.00   1.00    1.00    --  105.29 -94.00 150.00   26
 11  ω     32.00 117.00   1.00    1.00    --  105.29 -45.00 -60.00   85
 12  ω    129.00 162.00   1.00    1.00    --  105.29 125.00  60.00   33
 13  ω    136.00 165.00   1.00    1.00    --  105.29  77.00-120.00   29
 14  ω     81.00 111.00   1.00    1.00    --  105.29  30.00 -60.00   30
 15  ω     33.00 130.00   1.00    1.00    --  105.29 -45.00 120.00   97
 16  ω     52.00 102.00   1.00    1.00    --  105.29 -94.00 -90.00   50
 17  ω    142.00 168.00   1.00    1.00    --  105.29  30.00 -60.00   26
 18  ω     70.00 106.00   1.00    1.00    --  105.29 -94.00-150.00   36
 19  ω     39.00  65.00   1.00    1.00    --  105.29-125.00  30.00   26
 20  ω     72.00 112.00   1.00    1.00    --  105.29-125.00  30.00   40
 21  ω    117.00 167.00   1.00    1.00    --  105.29  15.00   0.00   50
 22  ω    110.00 147.00   1.00    1.00    --  105.29  77.00-180.00   37
 23  ω     53.00 112.00   1.00    1.00    --  105.29  15.00   0.00   59
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1172891000
_diffrn_orient_matrix_UB_12      0.0084061000
_diffrn_orient_matrix_UB_13      0.0227138000
_diffrn_orient_matrix_UB_21      0.0336145000
_diffrn_orient_matrix_UB_22      -0.0086292000
_diffrn_orient_matrix_UB_23      0.0768463000
_diffrn_orient_matrix_UB_31      0.0663228000
_diffrn_orient_matrix_UB_32      0.1337441000
_diffrn_orient_matrix_UB_33      0.0063824000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9514
_reflns_number_total             10363
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.327
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     624
_refine_ls_number_reflns         10363
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0526
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0818P)²+3.4295P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1440
_refine_ls_wR_factor_ref         0.1477
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C56) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C55) \\sim Ueq, Uanis(C53)
\\sim Ueq, Uanis(C52) \\sim Ueq, Uanis(C51) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C9(H9A,H9B), C47(H47A,H47B), C20(H20A,H20B), C7(H7A,H7B),
 C29(H29A,H29B), C10(H10A,H10B), C38(H38A,H38B), C8(H8A,H8B), C50(H50A,H50B),
 C49(H49A,H49B), C54(H54A,H54B), C55(H55A,H55B), C53(H53A,H53B), C52(H52A,H52B)
3.b Aromatic/amide H refined with riding coordinates:
 C6(H6), C3(H3), C41(H41), C23(H23), C17(H17), C44(H44), C35(H35), C32(H32),
 C14(H14), C26(H26)
3.c Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C), C46(H46A,H46B,
 H46C), C36(H36A,H36B,H36C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C), C27(H27A,
 H27B,H27C), C28(H28A,H28B,H28C), C51(H51A,H51B,H51C), C56(H56A,H56B,H56C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br01 Br 0.20750(3) 0.57132(2) 0.50557(2) 0.03638(11) Uani 1 1 d . . . . .
Br02 Br 1.12173(3) 1.33034(3) 0.32149(2) 0.05227(13) Uani 1 1 d . . . . .
O003 O 0.39414(15) 0.87754(15) 0.41163(9) 0.0228(4) Uani 1 1 d . . . . .
O004 O 0.85829(16) 1.21257(17) 0.38672(10) 0.0279(4) Uani 1 1 d . . . . .
O005 O 0.54080(18) 1.15688(16) 0.19865(9) 0.0285(4) Uani 1 1 d . . . . .
O006 O 0.24380(18) 0.68667(16) 0.17511(10) 0.0295(4) Uani 1 1 d . . . . .
O007 O 0.60557(18) 0.88378(18) 0.01072(11) 0.0331(4) Uani 1 1 d . . . . .
O008 O 1.07734(17) 0.92518(18) 0.31724(10) 0.0308(4) Uani 1 1 d . . . . .
O009 O 0.73535(19) 0.50828(18) 0.33134(10) 0.0333(4) Uani 1 1 d . . . . .
O00A O 0.72655(19) 0.80091(18) 0.51607(11) 0.0325(4) Uani 1 1 d . . . . .
O00B O 0.92734(19) 0.72600(18) 0.08760(10) 0.0326(4) Uani 1 1 d . . . . .
O00C O 0.4598(2) 0.44583(17) 0.12024(11) 0.0344(5) Uani 1 1 d . . . . .
C12 C 0.4049(2) 0.9868(2) 0.24985(12) 0.0191(5) Uani 1 1 d . . . . .
C4 C 0.5278(2) 1.0494(2) 0.36125(12) 0.0187(5) Uani 1 1 d . . . . .
C6 C 0.6072(2) 0.9593(2) 0.44688(12) 0.0197(5) Uani 1 1 d . . . . .
H6 H 0.593691 0.900808 0.478611 0.024 Uiso 1 1 calc R U . . .
C3 C 0.6439(2) 1.1332(2) 0.35352(13) 0.0217(5) Uani 1 1 d . . . . .
H3 H 0.656909 1.192317 0.322295 0.026 Uiso 1 1 calc R U . . .
C5 C 0.5110(2) 0.9612(2) 0.40768(12) 0.0188(5) Uani 1 1 d . . . . .
C1 C 0.7238(2) 1.0434(2) 0.43949(12) 0.0184(5) Uani 1 1 d . . . . .
C2 C 0.7417(2) 1.1305(2) 0.39179(13) 0.0208(5) Uani 1 1 d . . . . .
C42 C 0.8663(2) 0.9458(2) 0.44862(13) 0.0209(5) Uani 1 1 d . . . . .
C11 C 0.4230(2) 1.0534(2) 0.31878(12) 0.0202(5) Uani 1 1 d . . . . .
H11A H 0.350058 1.020236 0.345123 0.024 Uiso 1 1 calc R U . . .
H11B H 0.438227 1.133915 0.310305 0.024 Uiso 1 1 calc R U . . .
C41 C 0.9554(2) 0.9793(2) 0.39911(13) 0.0219(5) Uani 1 1 d . . . . .
H41 H 0.993401 1.057382 0.388150 0.026 Uiso 1 1 calc R U . . .
C13 C 0.4674(2) 1.0396(2) 0.19086(13) 0.0210(5) Uani 1 1 d . . . . .
C21 C 0.4535(2) 0.7216(2) 0.05975(12) 0.0222(5) Uani 1 1 d . . . . .
C15 C 0.3804(2) 0.8562(2) 0.12438(12) 0.0201(5) Uani 1 1 d . . . . .
C9 C 0.3759(2) 0.7840(2) 0.45638(13) 0.0216(5) Uani 1 1 d . . . . .
H9A H 0.396875 0.812355 0.504383 0.026 Uiso 1 1 calc R U . . .
H9B H 0.424515 0.742340 0.442687 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6478(2) 0.7158(2) 0.04090(13) 0.0251(5) Uani 1 1 d . . . . .
H23 H 0.725528 0.750776 0.024397 0.030 Uiso 1 1 calc R U . . .
C33 C 0.8971(2) 0.6491(2) 0.27363(14) 0.0248(5) Uani 1 1 d . . . . .
C47 C 0.8274(2) 1.0356(2) 0.48149(13) 0.0208(5) Uani 1 1 d . . . . .
H47A H 0.895002 1.111163 0.483757 0.025 Uiso 1 1 calc R U . . .
H47B H 0.802387 1.014322 0.528741 0.025 Uiso 1 1 calc R U . . .
C17 C 0.3289(2) 0.8687(2) 0.24446(13) 0.0209(5) Uani 1 1 d . . . . .
H17 H 0.284941 0.832620 0.282769 0.025 Uiso 1 1 calc R U . . .
C22 C 0.5719(2) 0.7741(2) 0.03668(13) 0.0237(5) Uani 1 1 d . . . . .
C20 C 0.3709(2) 0.7849(2) 0.05742(13) 0.0231(5) Uani 1 1 d . . . . .
H20A H 0.288345 0.728529 0.049995 0.028 Uiso 1 1 calc R U . . .
H20B H 0.391411 0.836300 0.018318 0.028 Uiso 1 1 calc R U . . .
C44 C 0.8453(2) 0.7472(2) 0.43199(14) 0.0245(5) Uani 1 1 d . . . . .
H44 H 0.808394 0.669486 0.443760 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6096(2) 0.6065(2) 0.06924(13) 0.0250(5) Uani 1 1 d . . . . .
C16 C 0.3176(2) 0.8038(2) 0.18292(13) 0.0213(5) Uani 1 1 d . . . . .
C40 C 0.9884(2) 0.8974(2) 0.36578(13) 0.0230(5) Uani 1 1 d . . . . .
C39 C 0.9327(2) 0.7797(2) 0.38145(13) 0.0236(5) Uani 1 1 d . . . . .
C35 C 0.7185(3) 0.5280(2) 0.20579(14) 0.0268(5) Uani 1 1 d . . . . .
H35 H 0.641524 0.468385 0.203813 0.032 Uiso 1 1 calc R U . . .
C7 C 0.8767(2) 1.3019(2) 0.33817(14) 0.0278(6) Uani 1 1 d . . . . .
H7A H 0.821010 1.338086 0.346417 0.033 Uiso 1 1 calc R U . . .
H7B H 0.862598 1.268890 0.290902 0.033 Uiso 1 1 calc R U . . .
C43 C 0.8120(2) 0.8289(2) 0.46521(13) 0.0244(5) Uani 1 1 d . . . . .
C32 C 0.9474(2) 0.7037(2) 0.21262(14) 0.0262(5) Uani 1 1 d . . . . .
H32 H 1.024916 0.762357 0.214381 0.031 Uiso 1 1 calc R U . . .
C34 C 0.7814(2) 0.5604(2) 0.26969(14) 0.0258(5) Uani 1 1 d . . . . .
C14 C 0.4543(2) 0.9748(2) 0.12888(13) 0.0214(5) Uani 1 1 d . . . . .
H14 H 0.495667 1.011344 0.089906 0.026 Uiso 1 1 calc R U . . .
C26 C 0.4154(2) 0.6112(2) 0.08675(13) 0.0245(5) Uani 1 1 d . . . . .
H26 H 0.336659 0.574461 0.101545 0.029 Uiso 1 1 calc R U . . .
C25 C 0.4922(3) 0.5544(2) 0.09218(13) 0.0258(5) Uani 1 1 d . . . . .
C29 C 0.6960(3) 0.5477(2) 0.07613(14) 0.0276(6) Uani 1 1 d . . . . .
H29A H 0.750802 0.569030 0.037707 0.033 Uiso 1 1 calc R U . . .
H29B H 0.650828 0.463805 0.073465 0.033 Uiso 1 1 calc R U . . .
C10 C 0.2430(2) 0.7058(2) 0.44812(14) 0.0260(5) Uani 1 1 d . . . . .
H10A H 0.222582 0.680590 0.399598 0.031 Uiso 1 1 calc R U . . .
H10B H 0.195445 0.748201 0.462428 0.031 Uiso 1 1 calc R U . . .
C30 C 0.7683(2) 0.5828(2) 0.14503(14) 0.0255(5) Uani 1 1 d . . . . .
C31 C 0.8836(3) 0.6720(2) 0.14905(14) 0.0262(5) Uani 1 1 d . . . . .
C38 C 0.9650(2) 0.6895(2) 0.34349(14) 0.0269(5) Uani 1 1 d . . . . .
H38A H 0.946761 0.622788 0.372601 0.032 Uiso 1 1 calc R U . . .
H38B H 1.051005 0.722502 0.335754 0.032 Uiso 1 1 calc R U . . .
C8 C 1.0042(3) 1.3910(3) 0.34736(17) 0.0341(6) Uani 1 1 d . . . . .
H8A H 1.018951 1.418467 0.395772 0.041 Uiso 1 1 calc R U . . .
H8B H 1.014556 1.457126 0.319066 0.041 Uiso 1 1 calc R U . . .
C45 C 1.1328(3) 1.0435(3) 0.29901(17) 0.0338(6) Uani 1 1 d . . . . .
H45A H 1.189380 1.051714 0.263053 0.051 Uiso 1 1 calc R U . . .
H45B H 1.174218 1.090617 0.339285 0.051 Uiso 1 1 calc R U . . .
H45C H 1.072344 1.068308 0.282335 0.051 Uiso 1 1 calc R U . . .
C19 C 0.2116(3) 0.6221(2) 0.23647(16) 0.0319(6) Uani 1 1 d . . . . .
H19A H 0.177649 0.540283 0.224271 0.048 Uiso 1 1 calc R U . . .
H19B H 0.153221 0.641349 0.260672 0.048 Uiso 1 1 calc R U . . .
H19C H 0.281939 0.640888 0.266109 0.048 Uiso 1 1 calc R U . . .
C18 C 0.6031(3) 1.2128(2) 0.13891(15) 0.0356(7) Uani 1 1 d . . . . .
H18A H 0.545907 1.207530 0.102376 0.053 Uiso 1 1 calc R U . . .
H18B H 0.653613 1.175292 0.123309 0.053 Uiso 1 1 calc R U . . .
H18C H 0.652002 1.293255 0.150663 0.053 Uiso 1 1 calc R U . . .
C50 C 1.0120(3) 0.4910(3) 0.03746(17) 0.0402(7) Uani 1 1 d . . . . .
H50A H 1.085597 0.478432 0.040246 0.048 Uiso 1 1 calc R U . . .
H50B H 1.026184 0.562185 0.064157 0.048 Uiso 1 1 calc R U . . .
C46 C 0.6580(3) 0.6811(3) 0.5270(2) 0.0488(9) Uani 1 1 d . . . . .
H46A H 0.619809 0.642680 0.483696 0.073 Uiso 1 1 calc R U . . .
H46B H 0.597575 0.672986 0.560500 0.073 Uiso 1 1 calc R U . . .
H46C H 0.710112 0.646540 0.544124 0.073 Uiso 1 1 calc R U . . .
C36 C 1.0473(3) 0.8123(3) 0.08892(18) 0.0439(8) Uani 1 1 d . . . . .
H36A H 1.066980 0.842479 0.043172 0.066 Uiso 1 1 calc R U . . .
H36B H 1.101641 0.778336 0.103203 0.066 Uiso 1 1 calc R U . . .
H36C H 1.054372 0.874420 0.121294 0.066 Uiso 1 1 calc R U . . .
C49 C 0.9146(3) 0.3919(3) 0.07153(18) 0.0428(7) Uani 1 1 d . . . . .
H49A H 0.903551 0.319570 0.047122 0.051 Uiso 1 1 calc R U . . .
H49B H 0.839573 0.401632 0.066985 0.051 Uiso 1 1 calc R U . . .
C48 C 0.9414(3) 0.3829(3) 0.14823(18) 0.0471(8) Uani 1 1 d . . . . .
H48A H 1.015598 0.373380 0.153221 0.071 Uiso 1 1 calc R U . . .
H48B H 0.877047 0.317051 0.166779 0.071 Uiso 1 1 calc R U . . .
H48C H 0.948528 0.452735 0.173204 0.071 Uiso 1 1 calc R U . . .
C37 C 0.6140(3) 0.4248(3) 0.32902(18) 0.0463(8) Uani 1 1 d . . . . .
H37A H 0.605377 0.362931 0.296083 0.069 Uiso 1 1 calc R U . . .
H37B H 0.561958 0.461462 0.314973 0.069 Uiso 1 1 calc R U . . .
H37C H 0.592703 0.393651 0.374419 0.069 Uiso 1 1 calc R U . . .
C27 C 0.7192(3) 0.9328(4) -0.0208(2) 0.0536(10) Uani 1 1 d . . . . .
H27A H 0.721753 0.881802 -0.058274 0.080 Uiso 1 1 calc R U . . .
H27B H 0.781747 0.942683 0.013269 0.080 Uiso 1 1 calc R U . . .
H27C H 0.731146 1.007202 -0.038834 0.080 Uiso 1 1 calc R U . . .
C28 C 0.3409(4) 0.3904(3) 0.1440(2) 0.0531(9) Uani 1 1 d . . . . .
H28A H 0.284590 0.383420 0.106528 0.080 Uiso 1 1 calc R U . . .
H28B H 0.329713 0.435868 0.181952 0.080 Uiso 1 1 calc R U . . .
H28C H 0.327614 0.314205 0.159524 0.080 Uiso 1 1 calc R U . . .
C54 C 0.8545(8) -0.0346(5) 0.1762(4) 0.114(3) Uani 1 1 d . U . . .
H54A H 0.830446 -0.094867 0.139481 0.137 Uiso 1 1 calc R U . . .
H54B H 0.907785 -0.052068 0.207751 0.137 Uiso 1 1 calc R U . . .
C55 C 0.9428(11) 0.0869(7) 0.1381(5) 0.150(4) Uani 1 1 d . U . . .
H55A H 0.901616 0.086705 0.094234 0.180 Uiso 1 1 calc R U . . .
H55B H 0.939326 0.150121 0.166681 0.180 Uiso 1 1 calc R U . . .
C51 C 0.5637(6) -0.2723(7) 0.2938(4) 0.108(2) Uani 1 1 d . U . . .
H51A H 0.521564 -0.337737 0.262440 0.162 Uiso 1 1 calc R U . . .
H51B H 0.510125 -0.237105 0.307503 0.162 Uiso 1 1 calc R U . . .
H51C H 0.591785 -0.298121 0.334380 0.162 Uiso 1 1 calc R U . . .
C53 C 0.7412(12) -0.0586(12) 0.2169(6) 0.177(4) Uani 1 1 d . U . . .
H53A H 0.682324 -0.051098 0.184784 0.212 Uiso 1 1 calc R U . . .
H53B H 0.760916 0.003835 0.251954 0.212 Uiso 1 1 calc R U . . .
C52 C 0.6730(11) -0.1814(11) 0.2566(7) 0.182(5) Uani 1 1 d . U . . .
H52A H 0.683998 -0.233505 0.221925 0.219 Uiso 1 1 calc R U . . .
H52B H 0.734885 -0.170908 0.292027 0.219 Uiso 1 1 calc R U . . .
C56 C 1.0762(18) 0.1261(12) 0.1204(9) 0.264(8) Uani 1 1 d . U . . .
H56A H 1.081953 0.100909 0.073470 0.396 Uiso 1 1 calc R U . . .
H56B H 1.113990 0.092270 0.152073 0.396 Uiso 1 1 calc R U . . .
H56C H 1.115919 0.209507 0.124683 0.396 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br01 C10 1.943(3) . ?
Br02 C8 1.938(3) . ?
O003 C5 1.386(3) . ?
O003 C9 1.419(3) . ?
O004 C2 1.379(3) . ?
O004 C7 1.426(3) . ?
O005 C13 1.380(3) . ?
O005 C18 1.421(3) . ?
O006 C16 1.380(3) . ?
O006 C19 1.415(3) . ?
O007 C22 1.378(3) . ?
O007 C27 1.417(4) . ?
O008 C40 1.379(3) . ?
O008 C45 1.416(4) . ?
O009 C34 1.380(3) . ?
O009 C37 1.418(4) . ?
O00A C43 1.382(3) . ?
O00A C46 1.416(4) . ?
O00B C31 1.378(3) . ?
O00B C36 1.418(4) . ?
O00C C25 1.383(3) . ?
O00C C28 1.414(4) . ?
C12 C11 1.510(3) . ?
C12 C13 1.398(3) . ?
C12 C17 1.393(4) . ?
C4 C3 1.389(3) . ?
C4 C5 1.391(3) . ?
C4 C11 1.517(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.388(3) . ?
C6 C1 1.393(3) . ?
C3 H3 0.9300 . ?
C3 C2 1.398(4) . ?
C1 C2 1.395(3) . ?
C1 C47 1.520(3) . ?
C42 C41 1.391(4) . ?
C42 C47 1.518(3) . ?
C42 C43 1.392(4) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C41 H41 0.9300 . ?
C41 C40 1.393(4) . ?
C13 C14 1.393(4) . ?
C21 C22 1.402(4) . ?
C21 C20 1.513(4) . ?
C21 C26 1.389(4) . ?
C15 C20 1.522(3) . ?
C15 C16 1.391(3) . ?
C15 C14 1.392(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.514(3) . ?
C23 H23 0.9300 . ?
C23 C22 1.394(4) . ?
C23 C24 1.387(4) . ?
C33 C32 1.392(4) . ?
C33 C34 1.393(4) . ?
C33 C38 1.523(4) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C17 H17 0.9300 . ?
C17 C16 1.390(4) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C44 H44 0.9300 . ?
C44 C39 1.392(4) . ?
C44 C43 1.391(4) . ?
C24 C25 1.391(4) . ?
C24 C29 1.515(4) . ?
C40 C39 1.397(4) . ?
C39 C38 1.516(3) . ?
C35 H35 0.9300 . ?
C35 C34 1.393(4) . ?
C35 C30 1.387(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.501(4) . ?
C32 H32 0.9300 . ?
C32 C31 1.391(4) . ?
C14 H14 0.9300 . ?
C26 H26 0.9300 . ?
C26 C25 1.391(4) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C29 C30 1.526(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C30 C31 1.393(4) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C50 C50 1.502(7) 2_765 ?
C50 H50A 0.9700 . ?
C50 H50B 0.9700 . ?
C50 C49 1.499(5) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C49 C48 1.518(5) . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 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 . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C54 C55 1.665(12) . ?
C54 C53 1.519(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C55 C56 1.536(18) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C51 C52 1.556(13) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C53 C52 1.640(15) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 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
C5 O003 C9 116.88(18) . . ?
C2 O004 C7 116.5(2) . . ?
C13 O005 C18 116.9(2) . . ?
C16 O006 C19 117.3(2) . . ?
C22 O007 C27 116.9(2) . . ?
C40 O008 C45 116.7(2) . . ?
C34 O009 C37 117.0(2) . . ?
C43 O00A C46 117.4(2) . . ?
C31 O00B C36 117.6(2) . . ?
C25 O00C C28 117.2(2) . . ?
C13 C12 C11 121.5(2) . . ?
C17 C12 C11 120.3(2) . . ?
C17 C12 C13 118.2(2) . . ?
C3 C4 C5 118.2(2) . . ?
C3 C4 C11 120.4(2) . . ?
C5 C4 C11 121.3(2) . . ?
C5 C6 H6 119.4 . . ?
C5 C6 C1 121.1(2) . . ?
C1 C6 H6 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C3 C2 121.3(2) . . ?
C2 C3 H3 119.4 . . ?
O003 C5 C4 116.0(2) . . ?
O003 C5 C6 123.2(2) . . ?
C6 C5 C4 120.8(2) . . ?
C6 C1 C2 118.3(2) . . ?
C6 C1 C47 119.4(2) . . ?
C2 C1 C47 122.2(2) . . ?
O004 C2 C3 123.4(2) . . ?
O004 C2 C1 116.3(2) . . ?
C1 C2 C3 120.2(2) . . ?
C41 C42 C47 119.8(2) . . ?
C43 C42 C41 118.8(2) . . ?
C43 C42 C47 121.4(2) . . ?
C12 C11 C4 111.5(2) . . ?
C12 C11 H11A 109.3 . . ?
C12 C11 H11B 109.3 . . ?
C4 C11 H11A 109.3 . . ?
C4 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
C42 C41 H41 119.6 . . ?
C42 C41 C40 120.8(2) . . ?
C40 C41 H41 119.6 . . ?
O005 C13 C12 116.0(2) . . ?
O005 C13 C14 123.6(2) . . ?
C14 C13 C12 120.4(2) . . ?
C22 C21 C20 121.0(2) . . ?
C26 C21 C22 118.0(2) . . ?
C26 C21 C20 121.0(2) . . ?
C16 C15 C20 120.8(2) . . ?
C16 C15 C14 118.5(2) . . ?
C14 C15 C20 120.7(2) . . ?
O003 C9 H9A 110.7 . . ?
O003 C9 H9B 110.7 . . ?
O003 C9 C10 105.01(19) . . ?
H9A C9 H9B 108.8 . . ?
C10 C9 H9A 110.7 . . ?
C10 C9 H9B 110.7 . . ?
C22 C23 H23 119.4 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.2(2) . . ?
C32 C33 C34 118.5(2) . . ?
C32 C33 C38 120.5(2) . . ?
C34 C33 C38 120.9(2) . . ?
C1 C47 H47A 109.5 . . ?
C1 C47 H47B 109.5 . . ?
C42 C47 C1 110.92(19) . . ?
C42 C47 H47A 109.5 . . ?
C42 C47 H47B 109.5 . . ?
H47A C47 H47B 108.0 . . ?
C12 C17 H17 119.4 . . ?
C16 C17 C12 121.3(2) . . ?
C16 C17 H17 119.4 . . ?
O007 C22 C21 115.8(2) . . ?
O007 C22 C23 123.9(2) . . ?
C23 C22 C21 120.3(2) . . ?
C21 C20 C15 112.1(2) . . ?
C21 C20 H20A 109.2 . . ?
C21 C20 H20B 109.2 . . ?
C15 C20 H20A 109.2 . . ?
C15 C20 H20B 109.2 . . ?
H20A C20 H20B 107.9 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C39 121.3(2) . . ?
C23 C24 C25 118.6(2) . . ?
C23 C24 C29 120.0(2) . . ?
C25 C24 C29 121.4(2) . . ?
O006 C16 C15 116.1(2) . . ?
O006 C16 C17 123.4(2) . . ?
C17 C16 C15 120.5(2) . . ?
O008 C40 C41 123.7(2) . . ?
O008 C40 C39 115.7(2) . . ?
C41 C40 C39 120.6(2) . . ?
C44 C39 C40 118.2(2) . . ?
C44 C39 C38 121.0(2) . . ?
C40 C39 C38 120.9(2) . . ?
C34 C35 H35 119.3 . . ?
C30 C35 H35 119.3 . . ?
C30 C35 C34 121.4(3) . . ?
O004 C7 H7A 110.0 . . ?
O004 C7 H7B 110.0 . . ?
O004 C7 C8 108.4(2) . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O00A C43 C42 116.3(2) . . ?
O00A C43 C44 123.3(2) . . ?
C44 C43 C42 120.4(2) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 C33 121.2(3) . . ?
C31 C32 H32 119.4 . . ?
O009 C34 C33 116.6(2) . . ?
O009 C34 C35 123.3(3) . . ?
C35 C34 C33 120.1(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.1(2) . . ?
C15 C14 H14 119.5 . . ?
C21 C26 H26 119.2 . . ?
C21 C26 C25 121.5(2) . . ?
C25 C26 H26 119.2 . . ?
O00C C25 C24 115.8(2) . . ?
O00C C25 C26 123.8(3) . . ?
C24 C25 C26 120.4(2) . . ?
C24 C29 H29A 109.3 . . ?
C24 C29 H29B 109.3 . . ?
C24 C29 C30 111.4(2) . . ?
H29A C29 H29B 108.0 . . ?
C30 C29 H29A 109.3 . . ?
C30 C29 H29B 109.3 . . ?
Br01 C10 H10A 109.9 . . ?
Br01 C10 H10B 109.9 . . ?
C9 C10 Br01 108.85(17) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
C35 C30 C29 120.2(3) . . ?
C35 C30 C31 118.5(2) . . ?
C31 C30 C29 121.3(2) . . ?
O00B C31 C32 123.5(3) . . ?
O00B C31 C30 116.1(2) . . ?
C32 C31 C30 120.3(3) . . ?
C33 C38 H38A 109.1 . . ?
C33 C38 H38B 109.1 . . ?
C39 C38 C33 112.4(2) . . ?
C39 C38 H38A 109.1 . . ?
C39 C38 H38B 109.1 . . ?
H38A C38 H38B 107.9 . . ?
Br02 C8 H8A 109.0 . . ?
Br02 C8 H8B 109.0 . . ?
C7 C8 Br02 112.8(2) . . ?
C7 C8 H8A 109.0 . . ?
C7 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
O008 C45 H45A 109.5 . . ?
O008 C45 H45B 109.5 . . ?
O008 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O006 C19 H19A 109.5 . . ?
O006 C19 H19B 109.5 . . ?
O006 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O005 C18 H18A 109.5 . . ?
O005 C18 H18B 109.5 . . ?
O005 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C50 C50 H50A 108.3 2_765 . ?
C50 C50 H50B 108.3 2_765 . ?
H50A C50 H50B 107.4 . . ?
C49 C50 C50 116.1(4) . 2_765 ?
C49 C50 H50A 108.3 . . ?
C49 C50 H50B 108.3 . . ?
O00A C46 H46A 109.5 . . ?
O00A C46 H46B 109.5 . . ?
O00A C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O00B C36 H36A 109.5 . . ?
O00B C36 H36B 109.5 . . ?
O00B C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C50 C49 H49A 108.9 . . ?
C50 C49 H49B 108.9 . . ?
C50 C49 C48 113.3(3) . . ?
H49A C49 H49B 107.7 . . ?
C48 C49 H49A 108.9 . . ?
C48 C49 H49B 108.9 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O009 C37 H37A 109.5 . . ?
O009 C37 H37B 109.5 . . ?
O009 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O007 C27 H27A 109.5 . . ?
O007 C27 H27B 109.5 . . ?
O007 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O00C C28 H28A 109.5 . . ?
O00C C28 H28B 109.5 . . ?
O00C C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
H54A C54 H54B 105.9 . . ?
C55 C54 H54A 105.0 . . ?
C55 C54 H54B 105.0 . . ?
C53 C54 H54A 105.0 . . ?
C53 C54 H54B 105.0 . . ?
C53 C54 C55 129.0(8) . . ?
C54 C55 H55A 105.4 . . ?
C54 C55 H55B 105.4 . . ?
H55A C55 H55B 106.0 . . ?
C56 C55 C54 127.8(8) . . ?
C56 C55 H55A 105.4 . . ?
C56 C55 H55B 105.4 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C54 C53 H53A 107.0 . . ?
C54 C53 H53B 107.0 . . ?
C54 C53 C52 121.5(8) . . ?
H53A C53 H53B 106.7 . . ?
C52 C53 H53A 107.0 . . ?
C52 C53 H53B 107.0 . . ?
C51 C52 C53 152.7(11) . . ?
C51 C52 H52A 98.4 . . ?
C51 C52 H52B 98.4 . . ?
C53 C52 H52A 98.4 . . ?
C53 C52 H52B 98.4 . . ?
H52A C52 H52B 103.8 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 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
O003 C9 C10 Br01 178.56(16) . . . . ?
O004 C7 C8 Br02 66.3(3) . . . . ?
O005 C13 C14 C15 179.0(2) . . . . ?
O008 C40 C39 C44 177.7(2) . . . . ?
O008 C40 C39 C38 -3.4(3) . . . . ?
C12 C13 C14 C15 -0.8(4) . . . . ?
C12 C17 C16 O006 179.8(2) . . . . ?
C12 C17 C16 C15 -1.3(4) . . . . ?
C4 C3 C2 O004 -179.0(2) . . . . ?
C4 C3 C2 C1 -0.8(4) . . . . ?
C6 C1 C2 O004 179.4(2) . . . . ?
C6 C1 C2 C3 1.0(3) . . . . ?
C6 C1 C47 C42 79.0(3) . . . . ?
C3 C4 C5 O003 -177.8(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C3 C4 C11 C12 88.9(3) . . . . ?
C5 O003 C9 C10 -178.1(2) . . . . ?
C5 C4 C3 C2 -0.8(4) . . . . ?
C5 C4 C11 C12 -89.8(3) . . . . ?
C5 C6 C1 C2 0.3(3) . . . . ?
C5 C6 C1 C47 -177.8(2) . . . . ?
C1 C6 C5 O003 178.0(2) . . . . ?
C1 C6 C5 C4 -1.9(4) . . . . ?
C2 O004 C7 C8 172.2(2) . . . . ?
C2 C1 C47 C42 -99.0(3) . . . . ?
C42 C41 C40 O008 -178.8(2) . . . . ?
C42 C41 C40 C39 -0.1(4) . . . . ?
C11 C12 C13 O005 -3.4(3) . . . . ?
C11 C12 C13 C14 176.4(2) . . . . ?
C11 C12 C17 C16 -175.3(2) . . . . ?
C11 C4 C3 C2 -179.5(2) . . . . ?
C11 C4 C5 O003 0.9(3) . . . . ?
C11 C4 C5 C6 -179.2(2) . . . . ?
C41 C42 C47 C1 90.1(3) . . . . ?
C41 C42 C43 O00A 178.3(2) . . . . ?
C41 C42 C43 C44 -1.0(4) . . . . ?
C41 C40 C39 C44 -1.1(4) . . . . ?
C41 C40 C39 C38 177.8(2) . . . . ?
C13 C12 C11 C4 -87.0(3) . . . . ?
C13 C12 C17 C16 1.7(4) . . . . ?
C21 C26 C25 O00C 178.3(2) . . . . ?
C21 C26 C25 C24 -1.2(4) . . . . ?
C9 O003 C5 C4 177.3(2) . . . . ?
C9 O003 C5 C6 -2.6(3) . . . . ?
C23 C24 C25 O00C -179.7(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C29 C30 87.8(3) . . . . ?
C33 C32 C31 O00B 177.6(2) . . . . ?
C33 C32 C31 C30 -1.3(4) . . . . ?
C47 C1 C2 O004 -2.6(3) . . . . ?
C47 C1 C2 C3 179.0(2) . . . . ?
C47 C42 C41 C40 -176.8(2) . . . . ?
C47 C42 C43 O00A -3.8(3) . . . . ?
C47 C42 C43 C44 176.9(2) . . . . ?
C17 C12 C11 C4 90.0(3) . . . . ?
C17 C12 C13 O005 179.5(2) . . . . ?
C17 C12 C13 C14 -0.7(4) . . . . ?
C22 C21 C20 C15 -89.9(3) . . . . ?
C22 C21 C26 C25 1.1(4) . . . . ?
C22 C23 C24 C25 1.4(4) . . . . ?
C22 C23 C24 C29 -177.2(2) . . . . ?
C20 C21 C22 O007 -1.6(3) . . . . ?
C20 C21 C22 C23 178.3(2) . . . . ?
C20 C21 C26 C25 -177.0(2) . . . . ?
C20 C15 C16 O006 -2.7(3) . . . . ?
C20 C15 C16 C17 178.4(2) . . . . ?
C20 C15 C14 C13 -177.3(2) . . . . ?
C44 C39 C38 C33 95.8(3) . . . . ?
C24 C23 C22 O007 178.3(2) . . . . ?
C24 C23 C22 C21 -1.5(4) . . . . ?
C24 C29 C30 C35 81.8(3) . . . . ?
C24 C29 C30 C31 -96.4(3) . . . . ?
C16 C15 C20 C21 -81.8(3) . . . . ?
C16 C15 C14 C13 1.3(4) . . . . ?
C40 C39 C38 C33 -83.1(3) . . . . ?
C39 C44 C43 O00A -179.4(2) . . . . ?
C39 C44 C43 C42 -0.2(4) . . . . ?
C35 C30 C31 O00B -178.0(2) . . . . ?
C35 C30 C31 C32 0.9(4) . . . . ?
C7 O004 C2 C3 -1.5(4) . . . . ?
C7 O004 C2 C1 -179.8(2) . . . . ?
C43 C42 C41 C40 1.1(4) . . . . ?
C43 C42 C47 C1 -87.8(3) . . . . ?
C43 C44 C39 C40 1.3(4) . . . . ?
C43 C44 C39 C38 -177.6(2) . . . . ?
C32 C33 C34 O009 179.7(2) . . . . ?
C32 C33 C34 C35 -0.1(4) . . . . ?
C32 C33 C38 C39 92.5(3) . . . . ?
C34 C33 C32 C31 0.9(4) . . . . ?
C34 C33 C38 C39 -84.7(3) . . . . ?
C34 C35 C30 C29 -178.3(2) . . . . ?
C34 C35 C30 C31 -0.1(4) . . . . ?
C14 C15 C20 C21 96.7(3) . . . . ?
C14 C15 C16 O006 178.7(2) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C26 C21 C22 O007 -179.6(2) . . . . ?
C26 C21 C22 C23 0.2(4) . . . . ?
C26 C21 C20 C15 88.1(3) . . . . ?
C25 C24 C29 C30 -90.8(3) . . . . ?
C29 C24 C25 O00C -1.0(4) . . . . ?
C29 C24 C25 C26 178.5(2) . . . . ?
C29 C30 C31 O00B 0.1(4) . . . . ?
C29 C30 C31 C32 179.1(2) . . . . ?
C30 C35 C34 O009 -180.0(2) . . . . ?
C30 C35 C34 C33 -0.3(4) . . . . ?
C38 C33 C32 C31 -176.4(2) . . . . ?
C38 C33 C34 O009 -3.1(4) . . . . ?
C38 C33 C34 C35 177.2(2) . . . . ?
C45 O008 C40 C41 -3.0(4) . . . . ?
C45 O008 C40 C39 178.3(2) . . . . ?
C19 O006 C16 C15 159.0(2) . . . . ?
C19 O006 C16 C17 -22.1(4) . . . . ?
C18 O005 C13 C12 -178.7(2) . . . . ?
C18 O005 C13 C14 1.5(4) . . . . ?
C50 C50 C49 C48 -176.7(4) 2_765 . . . ?
C46 O00A C43 C42 171.3(3) . . . . ?
C46 O00A C43 C44 -9.5(4) . . . . ?
C36 O00B C31 C32 4.9(4) . . . . ?
C36 O00B C31 C30 -176.2(3) . . . . ?
C37 O009 C34 C33 174.8(3) . . . . ?
C37 O009 C34 C35 -5.5(4) . . . . ?
C27 O007 C22 C21 -172.4(3) . . . . ?
C27 O007 C22 C23 7.7(4) . . . . ?
C28 O00C C25 C24 -179.9(3) . . . . ?
C28 O00C C25 C26 0.6(4) . . . . ?
C54 C53 C52 C51 -165.5(18) . . . . ?
C55 C54 C53 C52 -174.5(8) . . . . ?
C53 C54 C55 C56 156.2(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.600
_oxdiff_exptl_absorpt_empirical_full_min 0.587
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: iodine-hexane'
_exptl_crystal_preparation       Luminescent
