# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_sf-28-ii_rt
_database_code_depnum_ccdc_archive 'CCDC 2307508'
loop_
_audit_author_name
_audit_author_address
'Feroz Ahmad'
;IISER Mohali
India
;
_audit_update_record             
;
2023-11-13 deposited with the CCDC.	2024-07-01 downloaded from the CCDC.
;
_audit_creation_date             2022-03-30
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/1
_chemical_name_common            ?
_chemical_name_systematic        SF-28-II
_chemical_formula_moiety         '2(C29 H30 O2)'
_chemical_formula_sum            'C58 H60 O4'
_chemical_formula_weight         821.06
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.6424(5)
_cell_length_b                   21.0313(8)
_cell_length_c                   19.3533(15)
_cell_angle_alpha                90
_cell_angle_beta                 90.006(4)
_cell_angle_gamma                90
_cell_volume                     4738.7(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5387
_cell_measurement_temperature    298k
_cell_measurement_theta_max      30.6270
_cell_measurement_theta_min      2.7900
_shelx_estimated_absorpt_T_max   298k
_shelx_estimated_absorpt_T_min   298k
_exptl_absorpt_coefficient_mu    0.070
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.35c (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1760
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_av_unetI/netI     0.0594
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.889
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44402
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.889
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         32.722
_diffrn_reflns_theta_min         2.610
_diffrn_ambient_temperature      298k
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.889
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00-180.00  624
  2  ω    -69.00 118.20   0.30   10.00    --   29.89  54.00 -60.00  624
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0497080000
_diffrn_orient_matrix_UB_12      0.0054518000
_diffrn_orient_matrix_UB_13      -0.0208791000
_diffrn_orient_matrix_UB_21      -0.0241852000
_diffrn_orient_matrix_UB_22      -0.0290841000
_diffrn_orient_matrix_UB_23      0.0116598000
_diffrn_orient_matrix_UB_31      -0.0257748000
_diffrn_orient_matrix_UB_32      0.0161566000
_diffrn_orient_matrix_UB_33      0.0275214000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6267
_reflns_number_total             15523
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     25.30
_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 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35c (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.344
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.057
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     573
_refine_ls_number_reflns         15523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1724
_refine_ls_R_factor_gt           0.0835
_refine_ls_restrained_S_all      1.103
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2014
_refine_ls_wR_factor_ref         0.2625
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C005(H005), C00E(H00E), C00I(H00I), C00L(H00L), C00Q(H00Q), C00W(H00W),
 C00Y(H00Y), C010(H010), C011(H011), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C018(H018), C01A(H01y), C01L(H01s), C01M(H4),
 C01N(H01t), C01O(H01u), C01P(H5), C01Q(H6)
2.b Idealised Me refined as rotating group:
 C013(H01a,H01b,H01c), C019(H01v,H01w,H01x), C01B(H01d,H01e,H01f), C01C(H01g,
 H01h,H01i), C01D(H01j,H01k,H01l), C01E(H01z,H,Ha), C01F(H01,Hb,Hc), C01G(H1,Hd,
 He), C01H(H01m,H01n,H01o), C01I(H2,Hf,Hg), C01J(H01p,H01q,H01r), C01K(H3,Hh,Hi)
2.c Idealised tetrahedral OH refined as rotating group:
 O001(H001), O002(H002)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O001 O 0.18224(16) 0.68339(7) 0.64202(11) 0.0852(5) Uani 1 1 d . . . . .
H001 H 0.244421 0.678601 0.661230 0.128 Uiso 1 1 calc R U . . .
O002 O 0.31783(16) 0.18351(7) 0.64224(11) 0.0857(6) Uani 1 1 d . . . . .
H002 H 0.250495 0.178580 0.653456 0.129 Uiso 1 1 calc R U . . .
C003 C 0.09198(16) 0.76619(9) 0.57877(10) 0.0480(4) Uani 1 1 d . . . . .
C004 C 0.10436(16) 0.87516(9) 0.62141(10) 0.0498(5) Uani 1 1 d . . . . .
C005 C 0.06752(17) 0.83047(9) 0.57294(10) 0.0511(5) Uani 1 1 d . . . . .
H005 H 0.024849 0.844363 0.535219 0.061 Uiso 1 1 calc R U . . .
C006 C 0.15873(16) 0.74702(9) 0.63622(11) 0.0507(5) Uani 1 1 d . . . . .
O007 O 0.12116(18) 1.10724(8) 0.62471(14) 0.1121(8) Uani 1 1 d . . . . .
C008 C 0.08051(17) 0.94321(10) 0.61358(10) 0.0514(5) Uani 1 1 d . . . . .
C009 C 0.19655(16) 0.79039(10) 0.68714(10) 0.0516(5) Uani 1 1 d . . . . .
O00A O 0.37908(18) 0.60722(8) 0.62480(14) 0.1124(8) Uani 1 1 d . . . . .
C00B C 0.39582(16) 0.37525(9) 0.62158(10) 0.0507(5) Uani 1 1 d . . . . .
C00C C -0.03395(17) 0.96877(9) 0.59112(10) 0.0527(5) Uani 1 1 d . . . . .
C00D C 0.40815(16) 0.26613(9) 0.57883(10) 0.0481(4) Uani 1 1 d . . . . .
C00E C 0.43235(16) 0.33015(9) 0.57313(10) 0.0509(5) Uani 1 1 d . . . . .
H00E H 0.474903 0.343979 0.535342 0.061 Uiso 1 1 calc R U . . .
C00F C 0.41969(17) 0.44303(10) 0.61341(10) 0.0511(5) Uani 1 1 d . . . . .
C00G C 0.34095(17) 0.24725(9) 0.63630(11) 0.0512(5) Uani 1 1 d . . . . .
C00H C 0.04985(17) 0.71778(10) 0.52479(11) 0.0544(5) Uani 1 1 d . . . . .
C00I C 0.16705(17) 0.85328(10) 0.67836(11) 0.0547(5) Uani 1 1 d . . . . .
H00I H 0.189773 0.882498 0.711734 0.066 Uiso 1 1 calc R U . . .
C00J C 0.53386(17) 0.46868(9) 0.59116(10) 0.0524(5) Uani 1 1 d . . . . .
C00K C 0.30380(16) 0.29038(10) 0.68726(10) 0.0518(5) Uani 1 1 d . . . . .
C00L C 0.33303(17) 0.35352(10) 0.67837(11) 0.0547(5) Uani 1 1 d . . . . .
H00L H 0.309921 0.382793 0.711595 0.066 Uiso 1 1 calc R U . . .
C00M C 0.45009(17) 0.21770(10) 0.52465(11) 0.0546(5) Uani 1 1 d . . . . .
C00N C -0.03070(19) 1.03500(10) 0.59555(12) 0.0596(5) Uani 1 1 d . . . . .
C00O C 0.26752(18) 0.76924(10) 0.75046(12) 0.0596(5) Uani 1 1 d . . . . .
C00P C 0.15180(19) 0.99280(10) 0.62850(12) 0.0583(5) Uani 1 1 d . . . . .
C00Q C -0.13517(18) 0.93945(11) 0.57226(12) 0.0622(6) Uani 1 1 d . . . . .
H00Q H -0.139746 0.895404 0.569012 0.075 Uiso 1 1 calc R U . . .
C00R C 0.53091(19) 0.53478(10) 0.59554(12) 0.0592(5) Uani 1 1 d . . . . .
C00S C 0.34847(19) 0.49278(10) 0.62847(12) 0.0574(5) Uani 1 1 d . . . . .
C00T C 0.2741(2) 0.99201(10) 0.64888(13) 0.0618(6) Uani 1 1 d . . . . .
C00U C 0.23220(18) 0.26900(10) 0.75089(12) 0.0599(5) Uani 1 1 d . . . . .
C00V C 0.2260(2) 0.49196(11) 0.64855(13) 0.0634(6) Uani 1 1 d . . . . .
C00W C 0.63487(18) 0.43940(11) 0.57258(12) 0.0628(6) Uani 1 1 d . . . . .
H00W H 0.639441 0.395328 0.569805 0.075 Uiso 1 1 calc R U . . .
C00X C 0.0864(2) 1.05296(11) 0.61742(14) 0.0676(6) Uani 1 1 d . . . . .
C00Y C -0.1261(2) 1.07186(12) 0.58318(14) 0.0733(7) Uani 1 1 d . . . . .
H00Y H -0.122929 1.115854 0.587627 0.088 Uiso 1 1 calc R U . . .
C00Z C 0.4138(2) 0.55295(11) 0.61753(14) 0.0685(6) Uani 1 1 d . . . . .
C010 C 0.6263(2) 0.57184(12) 0.58320(14) 0.0740(7) Uani 1 1 d . . . . .
H010 H 0.623228 0.615824 0.587798 0.089 Uiso 1 1 calc R U . . .
C011 C -0.2301(2) 0.97732(13) 0.55825(15) 0.0774(7) Uani 1 1 d . . . . .
H011 H -0.298271 0.958047 0.544489 0.093 Uiso 1 1 calc R U . . .
C012 C 0.7298(2) 0.47698(13) 0.55804(15) 0.0769(7) Uani 1 1 d . . . . .
H012 H 0.797719 0.457603 0.543957 0.092 Uiso 1 1 calc R U . . .
C013 C -0.0248(2) 0.74955(13) 0.46943(14) 0.0846(8) Uani 1 1 d . . . . .
H01A H -0.090664 0.768694 0.490885 0.127 Uiso 1 1 calc R U . . .
H01B H -0.049716 0.718185 0.436647 0.127 Uiso 1 1 calc R U . . .
H01C H 0.019054 0.781678 0.446105 0.127 Uiso 1 1 calc R U . . .
C014 C 0.3523(2) 0.95143(13) 0.61787(15) 0.0799(7) Uani 1 1 d . . . . .
H014 H 0.327150 0.923766 0.583573 0.096 Uiso 1 1 calc R U . . .
C015 C 0.3147(2) 1.03305(12) 0.69901(14) 0.0767(7) Uani 1 1 d . . . . .
H015 H 0.263880 1.060644 0.720828 0.092 Uiso 1 1 calc R U . . .
C016 C 0.1850(2) 0.53315(12) 0.69914(14) 0.0765(7) Uani 1 1 d . . . . .
H016 H 0.235720 0.560749 0.721003 0.092 Uiso 1 1 calc R U . . .
C017 C 0.1480(2) 0.45141(13) 0.61770(15) 0.0796(7) Uani 1 1 d . . . . .
H017 H 0.173190 0.423721 0.583449 0.096 Uiso 1 1 calc R U . . .
C018 C -0.2264(2) 1.04207(14) 0.56409(15) 0.0814(8) Uani 1 1 d . . . . .
H018 H -0.291807 1.066044 0.555128 0.098 Uiso 1 1 calc R U . . .
C019 C 0.5252(2) 0.24968(13) 0.46922(14) 0.0842(8) Uani 1 1 d . . . . .
H01V H 0.550649 0.218302 0.436605 0.126 Uiso 1 1 calc R U . . .
H01W H 0.590681 0.269063 0.490817 0.126 Uiso 1 1 calc R U . . .
H01X H 0.481204 0.281617 0.445666 0.126 Uiso 1 1 calc R U . . .
C01A C 0.7262(2) 0.54185(14) 0.56388(15) 0.0804(7) Uani 1 1 d . . . . .
H01Y H 0.791719 0.565744 0.554731 0.097 Uiso 1 1 calc R U . . .
C01B C 0.1523(2) 0.68848(14) 0.48691(15) 0.0884(9) Uani 1 1 d . . . . .
H01D H 0.195746 0.721503 0.464800 0.133 Uiso 1 1 calc R U . . .
H01E H 0.125081 0.659034 0.452714 0.133 Uiso 1 1 calc R U . . .
H01F H 0.200260 0.666520 0.519427 0.133 Uiso 1 1 calc R U . . .
C01C C -0.0229(2) 0.66555(13) 0.55832(16) 0.0878(8) Uani 1 1 d . . . . .
H01G H 0.022803 0.642728 0.591308 0.132 Uiso 1 1 calc R U . . .
H01H H -0.049702 0.636753 0.523356 0.132 Uiso 1 1 calc R U . . .
H01I H -0.087560 0.684431 0.581305 0.132 Uiso 1 1 calc R U . . .
C01D C 0.2896(3) 0.82416(13) 0.80036(14) 0.0876(8) Uani 1 1 d . . . . .
H01J H 0.217609 0.841172 0.815930 0.131 Uiso 1 1 calc R U . . .
H01K H 0.332429 0.856827 0.777194 0.131 Uiso 1 1 calc R U . . .
H01L H 0.332683 0.808997 0.839321 0.131 Uiso 1 1 calc R U . . .
C01E C 0.3477(2) 0.18862(14) 0.48670(15) 0.0864(8) Uani 1 1 d . . . . .
H01Z H 0.305349 0.221625 0.463787 0.130 Uiso 1 1 calc R U . . .
H H 0.298701 0.167463 0.519295 0.130 Uiso 1 1 calc R U . . .
HA H 0.374748 0.158501 0.453166 0.130 Uiso 1 1 calc R U . . .
C01F C 0.5233(2) 0.16571(13) 0.55840(15) 0.0872(8) Uani 1 1 d . . . . .
H01 H 0.547697 0.135894 0.523823 0.131 Uiso 1 1 calc R U . . .
HB H 0.478718 0.144034 0.592822 0.131 Uiso 1 1 calc R U . . .
HC H 0.589496 0.184650 0.579700 0.131 Uiso 1 1 calc R U . . .
C01G C 0.2940(2) 0.21757(14) 0.79246(15) 0.0870(8) Uani 1 1 d . . . . .
H1 H 0.304951 0.180645 0.764041 0.130 Uiso 1 1 calc R U . . .
HD H 0.248646 0.206453 0.832065 0.130 Uiso 1 1 calc R U . . .
HE H 0.367365 0.233299 0.807377 0.130 Uiso 1 1 calc R U . . .
C01H C 0.2058(2) 0.71732(14) 0.79252(15) 0.0861(8) Uani 1 1 d . . . . .
H01M H 0.251893 0.706016 0.831780 0.129 Uiso 1 1 calc R U . . .
H01N H 0.194265 0.680516 0.764014 0.129 Uiso 1 1 calc R U . . .
H01O H 0.132815 0.733067 0.807984 0.129 Uiso 1 1 calc R U . . .
C01I C 0.2103(3) 0.32431(13) 0.80023(14) 0.0872(8) Uani 1 1 d . . . . .
H2 H 0.282349 0.340845 0.816336 0.131 Uiso 1 1 calc R U . . .
HF H 0.165923 0.309680 0.838892 0.131 Uiso 1 1 calc R U . . .
HG H 0.168882 0.357179 0.776490 0.131 Uiso 1 1 calc R U . . .
C01J C 0.3862(2) 0.74592(16) 0.72707(15) 0.0883(8) Uani 1 1 d . . . . .
H01P H 0.424526 0.779215 0.702185 0.132 Uiso 1 1 calc R U . . .
H01Q H 0.377341 0.709529 0.697600 0.132 Uiso 1 1 calc R U . . .
H01R H 0.430989 0.734410 0.766805 0.132 Uiso 1 1 calc R U . . .
C01K C 0.1137(2) 0.24588(16) 0.72719(14) 0.0887(8) Uani 1 1 d . . . . .
H3 H 0.077094 0.278566 0.700434 0.133 Uiso 1 1 calc R U . . .
HH H 0.067325 0.236252 0.766860 0.133 Uiso 1 1 calc R U . . .
HI H 0.122322 0.208363 0.699422 0.133 Uiso 1 1 calc R U . . .
C01L C 0.4294(3) 1.03382(16) 0.71727(17) 0.0950(9) Uani 1 1 d . . . . .
H01S H 0.455323 1.062175 0.750681 0.114 Uiso 1 1 calc R U . . .
C01M C 0.0705(3) 0.53382(16) 0.71748(17) 0.0945(9) Uani 1 1 d . . . . .
H4 H 0.044576 0.562148 0.750916 0.113 Uiso 1 1 calc R U . . .
C01N C 0.4659(2) 0.95106(17) 0.63652(18) 0.1019(10) Uani 1 1 d . . . . .
H01T H 0.516448 0.922692 0.615720 0.122 Uiso 1 1 calc R U . . .
C01O C 0.5051(3) 0.99282(17) 0.6862(2) 0.1017(10) Uani 1 1 d . . . . .
H01U H 0.582300 0.993178 0.698490 0.122 Uiso 1 1 calc R U . . .
C01P C -0.0048(3) 0.49290(17) 0.6866(2) 0.1041(10) Uani 1 1 d . . . . .
H5 H -0.081945 0.493143 0.699098 0.125 Uiso 1 1 calc R U . . .
C01Q C 0.0342(2) 0.45092(17) 0.63629(18) 0.1006(10) Uani 1 1 d . . . . .
H6 H -0.016520 0.422671 0.615377 0.121 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
O001 H001 0.8200 . ?
O001 C006 1.371(2) . ?
O002 H002 0.8200 . ?
O002 C00G 1.372(2) . ?
C003 C005 1.386(3) . ?
C003 C006 1.415(3) . ?
C003 C00H 1.539(3) . ?
C004 C005 1.396(3) . ?
C004 C008 1.466(3) . ?
C004 C00I 1.400(3) . ?
C005 H005 0.9300 . ?
C006 C009 1.413(3) . ?
O007 C00X 1.220(3) . ?
C008 C00C 1.501(3) . ?
C008 C00P 1.364(3) . ?
C009 C00I 1.377(3) . ?
C009 C00O 1.543(3) . ?
O00A C00Z 1.219(3) . ?
C00B C00E 1.400(3) . ?
C00B C00F 1.461(3) . ?
C00B C00L 1.397(3) . ?
C00C C00N 1.396(3) . ?
C00C C00Q 1.379(3) . ?
C00D C00E 1.380(3) . ?
C00D C00G 1.417(3) . ?
C00D C00M 1.541(3) . ?
C00E H00E 0.9300 . ?
C00F C00J 1.498(3) . ?
C00F C00S 1.366(3) . ?
C00G C00K 1.408(3) . ?
C00H C013 1.533(3) . ?
C00H C01B 1.529(3) . ?
C00H C01C 1.532(3) . ?
C00I H00I 0.9300 . ?
C00J C00R 1.393(3) . ?
C00J C00W 1.375(3) . ?
C00K C00L 1.382(3) . ?
C00K C00U 1.554(3) . ?
C00L H00L 0.9300 . ?
C00M C019 1.539(3) . ?
C00M C01E 1.528(3) . ?
C00M C01F 1.533(3) . ?
C00N C00X 1.476(3) . ?
C00N C00Y 1.376(3) . ?
C00O C01D 1.527(3) . ?
C00O C01H 1.540(3) . ?
C00O C01J 1.535(3) . ?
C00P C00T 1.478(3) . ?
C00P C00X 1.492(3) . ?
C00Q H00Q 0.9300 . ?
C00Q C011 1.389(3) . ?
C00R C00Z 1.478(3) . ?
C00R C010 1.378(3) . ?
C00S C00V 1.478(3) . ?
C00S C00Z 1.492(3) . ?
C00T C014 1.385(3) . ?
C00T C015 1.382(3) . ?
C00U C01G 1.528(4) . ?
C00U C01I 1.526(3) . ?
C00U C01K 1.533(3) . ?
C00V C016 1.392(3) . ?
C00V C017 1.382(3) . ?
C00W H00W 0.9300 . ?
C00W C012 1.388(3) . ?
C00Y H00Y 0.9300 . ?
C00Y C018 1.375(4) . ?
C010 H010 0.9300 . ?
C010 C01A 1.375(4) . ?
C011 H011 0.9300 . ?
C011 C018 1.367(4) . ?
C012 H012 0.9300 . ?
C012 C01A 1.370(4) . ?
C013 H01A 0.9600 . ?
C013 H01B 0.9600 . ?
C013 H01C 0.9600 . ?
C014 H014 0.9300 . ?
C014 C01N 1.371(4) . ?
C015 H015 0.9300 . ?
C015 C01L 1.381(4) . ?
C016 H016 0.9300 . ?
C016 C01M 1.379(4) . ?
C017 H017 0.9300 . ?
C017 C01Q 1.373(4) . ?
C018 H018 0.9300 . ?
C019 H01V 0.9600 . ?
C019 H01W 0.9600 . ?
C019 H01X 0.9600 . ?
C01A H01Y 0.9300 . ?
C01B H01D 0.9600 . ?
C01B H01E 0.9600 . ?
C01B H01F 0.9600 . ?
C01C H01G 0.9600 . ?
C01C H01H 0.9600 . ?
C01C H01I 0.9600 . ?
C01D H01J 0.9600 . ?
C01D H01K 0.9600 . ?
C01D H01L 0.9600 . ?
C01E H01Z 0.9600 . ?
C01E H 0.9600 . ?
C01E HA 0.9600 . ?
C01F H01 0.9600 . ?
C01F HB 0.9600 . ?
C01F HC 0.9600 . ?
C01G H1 0.9600 . ?
C01G HD 0.9600 . ?
C01G HE 0.9600 . ?
C01H H01M 0.9600 . ?
C01H H01N 0.9600 . ?
C01H H01O 0.9600 . ?
C01I H2 0.9600 . ?
C01I HF 0.9600 . ?
C01I HG 0.9600 . ?
C01J H01P 0.9600 . ?
C01J H01Q 0.9600 . ?
C01J H01R 0.9600 . ?
C01K H3 0.9600 . ?
C01K HH 0.9600 . ?
C01K HI 0.9600 . ?
C01L H01S 0.9300 . ?
C01L C01O 1.372(4) . ?
C01M H4 0.9300 . ?
C01M C01P 1.367(4) . ?
C01N H01T 0.9300 . ?
C01N C01O 1.380(5) . ?
C01O H01U 0.9300 . ?
C01P H5 0.9300 . ?
C01P C01Q 1.390(5) . ?
C01Q H6 0.9300 . ?

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
C006 O001 H001 109.5 . . ?
C00G O002 H002 109.5 . . ?
C005 C003 C006 117.04(17) . . ?
C005 C003 C00H 121.64(18) . . ?
C006 C003 C00H 121.32(17) . . ?
C005 C004 C008 122.00(18) . . ?
C005 C004 C00I 117.91(18) . . ?
C00I C004 C008 120.08(17) . . ?
C003 C005 C004 122.62(19) . . ?
C003 C005 H005 118.7 . . ?
C004 C005 H005 118.7 . . ?
O001 C006 C003 116.88(18) . . ?
O001 C006 C009 120.72(18) . . ?
C009 C006 C003 122.36(18) . . ?
C004 C008 C00C 123.21(17) . . ?
C00P C008 C004 127.55(19) . . ?
C00P C008 C00C 109.13(18) . . ?
C006 C009 C00O 122.31(18) . . ?
C00I C009 C006 117.13(18) . . ?
C00I C009 C00O 120.56(18) . . ?
C00E C00B C00F 122.06(18) . . ?
C00L C00B C00E 117.68(18) . . ?
C00L C00B C00F 120.26(17) . . ?
C00N C00C C008 108.39(17) . . ?
C00Q C00C C008 132.45(19) . . ?
C00Q C00C C00N 119.05(19) . . ?
C00E C00D C00G 116.68(17) . . ?
C00E C00D C00M 121.71(18) . . ?
C00G C00D C00M 121.60(17) . . ?
C00B C00E H00E 118.5 . . ?
C00D C00E C00B 123.05(18) . . ?
C00D C00E H00E 118.5 . . ?
C00B C00F C00J 123.46(17) . . ?
C00S C00F C00B 127.50(19) . . ?
C00S C00F C00J 108.91(18) . . ?
O002 C00G C00D 116.62(17) . . ?
O002 C00G C00K 120.68(18) . . ?
C00K C00G C00D 122.62(18) . . ?
C013 C00H C003 111.51(18) . . ?
C01B C00H C003 110.09(18) . . ?
C01B C00H C013 106.4(2) . . ?
C01B C00H C01C 110.2(2) . . ?
C01C C00H C003 111.30(18) . . ?
C01C C00H C013 107.1(2) . . ?
C004 C00I H00I 118.5 . . ?
C009 C00I C004 122.90(19) . . ?
C009 C00I H00I 118.5 . . ?
C00R C00J C00F 108.66(17) . . ?
C00W C00J C00F 132.29(19) . . ?
C00W C00J C00R 118.93(19) . . ?
C00G C00K C00U 122.25(18) . . ?
C00L C00K C00G 117.14(18) . . ?
C00L C00K C00U 120.61(17) . . ?
C00B C00L H00L 118.6 . . ?
C00K C00L C00B 122.77(18) . . ?
C00K C00L H00L 118.6 . . ?
C019 C00M C00D 111.44(18) . . ?
C01E C00M C00D 110.15(18) . . ?
C01E C00M C019 106.5(2) . . ?
C01E C00M C01F 110.7(2) . . ?
C01F C00M C00D 110.97(18) . . ?
C01F C00M C019 107.0(2) . . ?
C00C C00N C00X 107.33(18) . . ?
C00Y C00N C00C 122.0(2) . . ?
C00Y C00N C00X 130.6(2) . . ?
C01D C00O C009 111.97(18) . . ?
C01D C00O C01H 106.3(2) . . ?
C01D C00O C01J 106.1(2) . . ?
C01H C00O C009 111.98(18) . . ?
C01J C00O C009 109.87(19) . . ?
C01J C00O C01H 110.5(2) . . ?
C008 C00P C00T 129.37(19) . . ?
C008 C00P C00X 107.9(2) . . ?
C00T C00P C00X 122.68(18) . . ?
C00C C00Q H00Q 120.8 . . ?
C00C C00Q C011 118.4(2) . . ?
C011 C00Q H00Q 120.8 . . ?
C00J C00R C00Z 107.35(18) . . ?
C010 C00R C00J 122.3(2) . . ?
C010 C00R C00Z 130.3(2) . . ?
C00F C00S C00V 129.23(19) . . ?
C00F C00S C00Z 108.1(2) . . ?
C00V C00S C00Z 122.64(18) . . ?
C014 C00T C00P 121.7(2) . . ?
C015 C00T C00P 120.6(2) . . ?
C015 C00T C014 117.7(2) . . ?
C01G C00U C00K 111.67(18) . . ?
C01G C00U C01K 110.9(2) . . ?
C01I C00U C00K 111.40(18) . . ?
C01I C00U C01G 106.8(2) . . ?
C01I C00U C01K 106.2(2) . . ?
C01K C00U C00K 109.73(19) . . ?
C016 C00V C00S 120.6(2) . . ?
C017 C00V C00S 121.9(2) . . ?
C017 C00V C016 117.5(2) . . ?
C00J C00W H00W 120.7 . . ?
C00J C00W C012 118.6(2) . . ?
C012 C00W H00W 120.7 . . ?
O007 C00X C00N 125.4(2) . . ?
O007 C00X C00P 127.4(2) . . ?
C00N C00X C00P 107.20(18) . . ?
C00N C00Y H00Y 120.8 . . ?
C018 C00Y C00N 118.4(2) . . ?
C018 C00Y H00Y 120.8 . . ?
O00A C00Z C00R 125.5(2) . . ?
O00A C00Z C00S 127.5(2) . . ?
C00R C00Z C00S 106.98(18) . . ?
C00R C010 H010 121.0 . . ?
C01A C010 C00R 118.0(2) . . ?
C01A C010 H010 121.0 . . ?
C00Q C011 H011 119.0 . . ?
C018 C011 C00Q 122.0(2) . . ?
C018 C011 H011 119.0 . . ?
C00W C012 H012 119.1 . . ?
C01A C012 C00W 121.7(2) . . ?
C01A C012 H012 119.1 . . ?
C00H C013 H01A 109.5 . . ?
C00H C013 H01B 109.5 . . ?
C00H C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00T C014 H014 119.2 . . ?
C01N C014 C00T 121.6(3) . . ?
C01N C014 H014 119.2 . . ?
C00T C015 H015 119.4 . . ?
C01L C015 C00T 121.1(3) . . ?
C01L C015 H015 119.4 . . ?
C00V C016 H016 119.4 . . ?
C01M C016 C00V 121.3(3) . . ?
C01M C016 H016 119.4 . . ?
C00V C017 H017 119.1 . . ?
C01Q C017 C00V 121.7(3) . . ?
C01Q C017 H017 119.1 . . ?
C00Y C018 H018 119.9 . . ?
C011 C018 C00Y 120.2(2) . . ?
C011 C018 H018 119.9 . . ?
C00M C019 H01V 109.5 . . ?
C00M C019 H01W 109.5 . . ?
C00M C019 H01X 109.5 . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C010 C01A H01Y 119.8 . . ?
C012 C01A C010 120.3(2) . . ?
C012 C01A H01Y 119.8 . . ?
C00H C01B H01D 109.5 . . ?
C00H C01B H01E 109.5 . . ?
C00H C01B H01F 109.5 . . ?
H01D C01B H01E 109.5 . . ?
H01D C01B H01F 109.5 . . ?
H01E C01B H01F 109.5 . . ?
C00H C01C H01G 109.5 . . ?
C00H C01C H01H 109.5 . . ?
C00H C01C H01I 109.5 . . ?
H01G C01C H01H 109.5 . . ?
H01G C01C H01I 109.5 . . ?
H01H C01C H01I 109.5 . . ?
C00O C01D H01J 109.5 . . ?
C00O C01D H01K 109.5 . . ?
C00O C01D H01L 109.5 . . ?
H01J C01D H01K 109.5 . . ?
H01J C01D H01L 109.5 . . ?
H01K C01D H01L 109.5 . . ?
C00M C01E H01Z 109.5 . . ?
C00M C01E H 109.5 . . ?
C00M C01E HA 109.5 . . ?
H01Z C01E H 109.5 . . ?
H01Z C01E HA 109.5 . . ?
H C01E HA 109.5 . . ?
C00M C01F H01 109.5 . . ?
C00M C01F HB 109.5 . . ?
C00M C01F HC 109.5 . . ?
H01 C01F HB 109.5 . . ?
H01 C01F HC 109.5 . . ?
HB C01F HC 109.5 . . ?
C00U C01G H1 109.5 . . ?
C00U C01G HD 109.5 . . ?
C00U C01G HE 109.5 . . ?
H1 C01G HD 109.5 . . ?
H1 C01G HE 109.5 . . ?
HD C01G HE 109.5 . . ?
C00O C01H H01M 109.5 . . ?
C00O C01H H01N 109.5 . . ?
C00O C01H H01O 109.5 . . ?
H01M C01H H01N 109.5 . . ?
H01M C01H H01O 109.5 . . ?
H01N C01H H01O 109.5 . . ?
C00U C01I H2 109.5 . . ?
C00U C01I HF 109.5 . . ?
C00U C01I HG 109.5 . . ?
H2 C01I HF 109.5 . . ?
H2 C01I HG 109.5 . . ?
HF C01I HG 109.5 . . ?
C00O C01J H01P 109.5 . . ?
C00O C01J H01Q 109.5 . . ?
C00O C01J H01R 109.5 . . ?
H01P C01J H01Q 109.5 . . ?
H01P C01J H01R 109.5 . . ?
H01Q C01J H01R 109.5 . . ?
C00U C01K H3 109.5 . . ?
C00U C01K HH 109.5 . . ?
C00U C01K HI 109.5 . . ?
H3 C01K HH 109.5 . . ?
H3 C01K HI 109.5 . . ?
HH C01K HI 109.5 . . ?
C015 C01L H01S 120.0 . . ?
C01O C01L C015 120.1(3) . . ?
C01O C01L H01S 120.0 . . ?
C016 C01M H4 120.0 . . ?
C01P C01M C016 120.1(3) . . ?
C01P C01M H4 120.0 . . ?
C014 C01N H01T 120.0 . . ?
C014 C01N C01O 119.9(3) . . ?
C01O C01N H01T 120.0 . . ?
C01L C01O C01N 119.5(3) . . ?
C01L C01O H01U 120.2 . . ?
C01N C01O H01U 120.2 . . ?
C01M C01P H5 120.1 . . ?
C01M C01P C01Q 119.8(3) . . ?
C01Q C01P H5 120.1 . . ?
C017 C01Q C01P 119.6(3) . . ?
C017 C01Q H6 120.2 . . ?
C01P C01Q H6 120.2 . . ?

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
O001 C006 C009 C00I -178.47(19) . . . . ?
O001 C006 C009 C00O 1.3(3) . . . . ?
O002 C00G C00K C00L 178.40(19) . . . . ?
O002 C00G C00K C00U -2.0(3) . . . . ?
C003 C006 C009 C00I -0.9(3) . . . . ?
C003 C006 C009 C00O 178.89(19) . . . . ?
C004 C008 C00C C00N 174.28(18) . . . . ?
C004 C008 C00C C00Q -1.7(3) . . . . ?
C004 C008 C00P C00T 7.3(4) . . . . ?
C004 C008 C00P C00X -175.52(19) . . . . ?
C005 C003 C006 O001 179.66(18) . . . . ?
C005 C003 C006 C009 2.0(3) . . . . ?
C005 C003 C00H C013 -3.2(3) . . . . ?
C005 C003 C00H C01B 114.7(2) . . . . ?
C005 C003 C00H C01C -122.8(2) . . . . ?
C005 C004 C008 C00C 43.3(3) . . . . ?
C005 C004 C008 C00P -140.9(2) . . . . ?
C005 C004 C00I C009 2.1(3) . . . . ?
C006 C003 C005 C004 -1.0(3) . . . . ?
C006 C003 C00H C013 177.6(2) . . . . ?
C006 C003 C00H C01B -64.5(3) . . . . ?
C006 C003 C00H C01C 58.0(3) . . . . ?
C006 C009 C00I C004 -1.2(3) . . . . ?
C006 C009 C00O C01D -175.6(2) . . . . ?
C006 C009 C00O C01H -56.3(3) . . . . ?
C006 C009 C00O C01J 66.8(3) . . . . ?
C008 C004 C005 C003 178.30(18) . . . . ?
C008 C004 C00I C009 -177.11(18) . . . . ?
C008 C00C C00N C00X 2.7(2) . . . . ?
C008 C00C C00N C00Y -175.1(2) . . . . ?
C008 C00C C00Q C011 175.7(2) . . . . ?
C008 C00P C00T C014 41.1(4) . . . . ?
C008 C00P C00T C015 -140.2(3) . . . . ?
C008 C00P C00X O007 -179.2(3) . . . . ?
C008 C00P C00X C00N 0.8(3) . . . . ?
C00B C00F C00J C00R -173.92(18) . . . . ?
C00B C00F C00J C00W 1.9(3) . . . . ?
C00B C00F C00S C00V -8.1(4) . . . . ?
C00B C00F C00S C00Z 175.06(19) . . . . ?
C00C C008 C00P C00T -176.3(2) . . . . ?
C00C C008 C00P C00X 0.8(2) . . . . ?
C00C C00N C00X O007 177.8(3) . . . . ?
C00C C00N C00X C00P -2.2(2) . . . . ?
C00C C00N C00Y C018 -1.8(4) . . . . ?
C00C C00Q C011 C018 -1.4(4) . . . . ?
C00D C00G C00K C00L 1.7(3) . . . . ?
C00D C00G C00K C00U -178.74(19) . . . . ?
C00E C00B C00F C00J -43.7(3) . . . . ?
C00E C00B C00F C00S 141.0(2) . . . . ?
C00E C00B C00L C00K -1.7(3) . . . . ?
C00E C00D C00G O002 -179.43(18) . . . . ?
C00E C00D C00G C00K -2.6(3) . . . . ?
C00E C00D C00M C019 3.5(3) . . . . ?
C00E C00D C00M C01E -114.4(2) . . . . ?
C00E C00D C00M C01F 122.6(2) . . . . ?
C00F C00B C00E C00D -178.22(18) . . . . ?
C00F C00B C00L C00K 177.23(18) . . . . ?
C00F C00J C00R C00Z -2.5(2) . . . . ?
C00F C00J C00R C010 175.2(2) . . . . ?
C00F C00J C00W C012 -176.3(2) . . . . ?
C00F C00S C00V C016 140.3(3) . . . . ?
C00F C00S C00V C017 -40.6(4) . . . . ?
C00F C00S C00Z O00A 179.0(3) . . . . ?
C00F C00S C00Z C00R -0.8(3) . . . . ?
C00G C00D C00E C00B 1.4(3) . . . . ?
C00G C00D C00M C019 -177.7(2) . . . . ?
C00G C00D C00M C01E 64.4(3) . . . . ?
C00G C00D C00M C01F -58.6(3) . . . . ?
C00G C00K C00L C00B 0.5(3) . . . . ?
C00G C00K C00U C01G 56.9(3) . . . . ?
C00G C00K C00U C01I 176.2(2) . . . . ?
C00G C00K C00U C01K -66.5(3) . . . . ?
C00H C003 C005 C004 179.70(18) . . . . ?
C00H C003 C006 O001 -1.1(3) . . . . ?
C00H C003 C006 C009 -178.77(18) . . . . ?
C00I C004 C005 C003 -0.9(3) . . . . ?
C00I C004 C008 C00C -137.5(2) . . . . ?
C00I C004 C008 C00P 38.3(3) . . . . ?
C00I C009 C00O C01D 4.1(3) . . . . ?
C00I C009 C00O C01H 123.4(2) . . . . ?
C00I C009 C00O C01J -113.5(2) . . . . ?
C00J C00F C00S C00V 176.1(2) . . . . ?
C00J C00F C00S C00Z -0.7(3) . . . . ?
C00J C00R C00Z O00A -177.8(3) . . . . ?
C00J C00R C00Z C00S 2.0(3) . . . . ?
C00J C00R C010 C01A 2.0(4) . . . . ?
C00J C00W C012 C01A 2.1(4) . . . . ?
C00L C00B C00E C00D 0.7(3) . . . . ?
C00L C00B C00F C00J 137.4(2) . . . . ?
C00L C00B C00F C00S -37.8(3) . . . . ?
C00L C00K C00U C01G -123.5(2) . . . . ?
C00L C00K C00U C01I -4.2(3) . . . . ?
C00L C00K C00U C01K 113.0(2) . . . . ?
C00M C00D C00E C00B -179.78(18) . . . . ?
C00M C00D C00G O002 1.7(3) . . . . ?
C00M C00D C00G C00K 178.56(18) . . . . ?
C00N C00C C00Q C011 0.1(3) . . . . ?
C00N C00Y C018 C011 0.5(4) . . . . ?
C00O C009 C00I C004 179.00(19) . . . . ?
C00P C008 C00C C00N -2.3(2) . . . . ?
C00P C008 C00C C00Q -178.2(2) . . . . ?
C00P C00T C014 C01N 179.6(3) . . . . ?
C00P C00T C015 C01L -178.4(2) . . . . ?
C00Q C00C C00N C00X 179.2(2) . . . . ?
C00Q C00C C00N C00Y 1.5(3) . . . . ?
C00Q C011 C018 C00Y 1.1(4) . . . . ?
C00R C00J C00W C012 -0.8(3) . . . . ?
C00R C010 C01A C012 -0.7(4) . . . . ?
C00S C00F C00J C00R 2.1(2) . . . . ?
C00S C00F C00J C00W 177.9(2) . . . . ?
C00S C00V C016 C01M 178.7(2) . . . . ?
C00S C00V C017 C01Q -179.7(3) . . . . ?
C00T C00P C00X O007 -1.8(4) . . . . ?
C00T C00P C00X C00N 178.2(2) . . . . ?
C00T C014 C01N C01O -1.5(5) . . . . ?
C00T C015 C01L C01O -0.9(5) . . . . ?
C00U C00K C00L C00B -179.06(19) . . . . ?
C00V C00S C00Z O00A 2.0(4) . . . . ?
C00V C00S C00Z C00R -177.8(2) . . . . ?
C00V C016 C01M C01P 1.0(5) . . . . ?
C00V C017 C01Q C01P 1.1(5) . . . . ?
C00W C00J C00R C00Z -179.0(2) . . . . ?
C00W C00J C00R C010 -1.3(3) . . . . ?
C00W C012 C01A C010 -1.4(4) . . . . ?
C00X C00N C00Y C018 -179.0(2) . . . . ?
C00X C00P C00T C014 -135.7(3) . . . . ?
C00X C00P C00T C015 43.0(3) . . . . ?
C00Y C00N C00X O007 -4.7(4) . . . . ?
C00Y C00N C00X C00P 175.3(2) . . . . ?
C00Z C00R C010 C01A 179.1(2) . . . . ?
C00Z C00S C00V C016 -43.3(3) . . . . ?
C00Z C00S C00V C017 135.8(3) . . . . ?
C010 C00R C00Z O00A 4.8(4) . . . . ?
C010 C00R C00Z C00S -175.4(2) . . . . ?
C014 C00T C015 C01L 0.4(4) . . . . ?
C014 C01N C01O C01L 1.0(5) . . . . ?
C015 C00T C014 C01N 0.8(4) . . . . ?
C015 C01L C01O C01N 0.2(5) . . . . ?
C016 C00V C017 C01Q -0.6(4) . . . . ?
C016 C01M C01P C01Q -0.4(5) . . . . ?
C017 C00V C016 C01M -0.5(4) . . . . ?
C01M C01P C01Q C017 -0.6(5) . . . . ?

_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 1.515
_oxdiff_exptl_absorpt_empirical_full_min 0.765
