# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_1to2_alpha_glucoseptanoseBODIPY
_database_code_depnum_ccdc_archive 'CCDC 1448795'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H34 B2 N4 O6'
_chemical_formula_sum            'C38 H34 B2 N4 O6'
_chemical_formula_weight         664.31
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C152 H136 B8 N16 O24'
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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   11.3239(5)
_cell_length_b                   12.8880(7)
_cell_length_c                   25.7528(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3758.4(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3857
_cell_measurement_temperature    99.97(15)
_cell_measurement_theta_max      72.9160
_cell_measurement_theta_min      4.8620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  0.989
_exptl_absorpt_correction_T_min  0.902
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.40t (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1392
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 -1 0.0152
0 -1 17 0.0017
0 1 -17 0.0217
7 0 -2 0.1657
0 8 1 0.0032
-7 0 2 0.1657

_exptl_crystal_size_max          0.337
_exptl_crystal_size_mid          0.023
_exptl_crystal_size_min          0.018
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.0060 -8.0235 -0.8929 0.1748 -0.1997 -0.9237
0.0225 -0.9434 16.9899 0.7849 0.6539 -0.0478
-0.0225 0.9434 -16.9899 -0.7849 -0.6539 0.0478
6.9963 -0.0194 -2.0859 -0.6804 0.6189 -0.2699
0.0060 8.0235 0.8929 -0.1748 0.1997 0.9237
-6.9963 0.0194 2.0859 0.6804 -0.6189 0.2699

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9143
_diffrn_reflns_point_group_measured_fraction_full 0.813
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         66.587
_diffrn_reflns_theta_min         3.835
_diffrn_reflns_v_R_equivalents   ?
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.97(15)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2299
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -54.00  32.00   1.00   10.00    --  -38.50  38.00 -60.00   86
  2  ω     20.00  75.00   1.00   10.00    --   43.14 -99.00 -90.00   55
  3  ω     56.00 143.00   1.00   40.00    --  104.54 -15.00 -60.00   87
  4  ω     74.00 148.00   1.00   40.00    --  104.54  77.00 120.00   74
  5  ω     25.00 100.00   1.00   40.00    --  104.54 -94.00  90.00   75
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0839652000
_diffrn_orient_matrix_UB_12      -0.0267067000
_diffrn_orient_matrix_UB_13      0.0448278000
_diffrn_orient_matrix_UB_21      0.1002964000
_diffrn_orient_matrix_UB_22      0.0204194000
_diffrn_orient_matrix_UB_23      0.0394867000
_diffrn_orient_matrix_UB_31      -0.0371845000
_diffrn_orient_matrix_UB_32      0.1147554000
_diffrn_orient_matrix_UB_33      0.0036071000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\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         0.494
_reflns_Friedel_fraction_full    0.613
_reflns_Friedel_fraction_max     0.630
_reflns_number_gt                4867
_reflns_number_total             5540
_reflns_odcompleteness_completeness 99.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 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 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.40t (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0828P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1490 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.0(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         5540
_refine_ls_number_parameters     454
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1326
_refine_ls_wR_factor_gt          0.1290
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B1 B 0.3809(4) 0.6123(3) 0.61108(16) 0.0233(8) Uani 1 1 d . . . . .
B2 B 0.3788(3) 0.6606(3) 0.39137(16) 0.0216(8) Uani 1 1 d . . . . .
O1 O 0.1445(2) 0.6532(2) 0.55039(9) 0.0249(5) Uani 1 1 d . . . . .
O2 O 0.1246(2) 0.7803(2) 0.45540(11) 0.0309(6) Uani 1 1 d . . . . .
H2 H 0.0983 0.8046 0.4283 0.046 Uiso 1 1 calc R U . . .
O3 O 0.2628(2) 0.5715(2) 0.60852(10) 0.0265(6) Uani 1 1 d . . . . .
O4 O 0.4247(2) 0.6142(2) 0.55806(10) 0.0241(5) Uani 1 1 d . . . . .
O5 O 0.42141(19) 0.64223(19) 0.44394(9) 0.0211(5) Uani 1 1 d . . . . .
O6 O 0.2538(2) 0.6357(2) 0.39141(9) 0.0246(6) Uani 1 1 d . . . . .
N1A N 0.3894(3) 0.7239(3) 0.63477(11) 0.0247(7) Uani 1 1 d . . . . .
N2B N 0.4000(3) 0.7738(2) 0.37109(12) 0.0243(7) Uani 1 1 d . . . . .
N2A N 0.4596(3) 0.5449(3) 0.64692(12) 0.0261(7) Uani 1 1 d . . . . .
N1B N 0.4534(3) 0.5918(2) 0.35310(11) 0.0233(6) Uani 1 1 d . . . . .
C1 C 0.2230(3) 0.5693(3) 0.55790(14) 0.0243(8) Uani 1 1 d . . . . .
H1 H 0.1815 0.5039 0.5515 0.029 Uiso 1 1 calc R U . . .
C2 C 0.3361(3) 0.5744(3) 0.52349(14) 0.0248(8) Uani 1 1 d . . . . .
H2A H 0.3579 0.5048 0.5115 0.030 Uiso 1 1 calc R U . . .
C3 C 0.3214(3) 0.6468(3) 0.47761(13) 0.0221(7) Uani 1 1 d . . . . .
H3 H 0.3104 0.7181 0.4900 0.027 Uiso 1 1 calc R U . . .
C4 C 0.2162(3) 0.6152(3) 0.44328(13) 0.0227(7) Uani 1 1 d . . . . .
H4 H 0.2033 0.5404 0.4470 0.027 Uiso 1 1 calc R U . . .
C5 C 0.1034(3) 0.6708(3) 0.45654(14) 0.0251(8) Uani 1 1 d . . . . .
H5 H 0.0434 0.6536 0.4305 0.030 Uiso 1 1 calc R U . . .
C6 C 0.0589(3) 0.6388(3) 0.50973(14) 0.0263(8) Uani 1 1 d . . . . .
H6A H -0.0111 0.6789 0.5179 0.032 Uiso 1 1 calc R U . . .
H6B H 0.0363 0.5663 0.5086 0.032 Uiso 1 1 calc R U . . .
C1A C 0.4501(3) 0.8634(3) 0.68101(15) 0.0275(8) Uani 1 1 d . . . . .
H1A H 0.4916 0.9054 0.7040 0.033 Uiso 1 1 calc R U . . .
C2A C 0.3583(3) 0.8941(3) 0.64965(15) 0.0289(8) Uani 1 1 d . . . . .
H2AA H 0.3265 0.9605 0.6473 0.035 Uiso 1 1 calc R U . . .
C3A C 0.3216(3) 0.8060(3) 0.62174(15) 0.0286(8) Uani 1 1 d . . . . .
H3A H 0.2599 0.8046 0.5979 0.034 Uiso 1 1 calc R U . . .
C7AA C 0.4701(3) 0.7583(3) 0.67230(14) 0.0237(7) Uani 1 1 d . . . . .
C8A C 0.5458(3) 0.6866(3) 0.69637(14) 0.0258(8) Uani 1 1 d . . . . .
C9AA C 0.5393(3) 0.5817(3) 0.68330(14) 0.0227(7) Uani 1 1 d . . . . .
C10A C 0.6036(3) 0.4944(3) 0.70191(15) 0.0281(8) Uani 1 1 d . . . . .
H10A H 0.6644 0.4960 0.7262 0.034 Uiso 1 1 calc R U . . .
C11A C 0.5600(4) 0.4070(3) 0.67771(16) 0.0336(9) Uani 1 1 d . . . . .
H11A H 0.5844 0.3389 0.6828 0.040 Uiso 1 1 calc R U . . .
C12A C 0.4714(4) 0.4418(3) 0.64394(15) 0.0286(8) Uani 1 1 d . . . . .
H12A H 0.4269 0.3990 0.6224 0.034 Uiso 1 1 calc R U . . .
C13I C 0.6266(3) 0.7226(3) 0.73878(14) 0.0246(8) Uani 1 1 d . . . . .
C14O C 0.7024(3) 0.8062(3) 0.73194(14) 0.0228(7) Uani 1 1 d . . . . .
H14O H 0.7050 0.8400 0.7001 0.027 Uiso 1 1 calc R U . . .
C15M C 0.7746(3) 0.8398(3) 0.77251(14) 0.0279(8) Uani 1 1 d . . . . .
H15M H 0.8257 0.8954 0.7673 0.033 Uiso 1 1 calc R U . . .
C15P C 0.7706(3) 0.7908(3) 0.82073(14) 0.0264(8) Uani 1 1 d . . . . .
C17M C 0.6929(3) 0.7072(3) 0.82759(14) 0.0262(8) Uani 1 1 d . . . . .
H17M H 0.6877 0.6749 0.8598 0.031 Uiso 1 1 calc R U . . .
C18O C 0.6241(3) 0.6725(3) 0.78691(15) 0.0267(8) Uani 1 1 d . . . . .
H18O H 0.5755 0.6151 0.7916 0.032 Uiso 1 1 calc R U . . .
C19 C 0.8463(4) 0.8276(3) 0.86569(15) 0.0333(9) Uani 1 1 d . . . . .
H19A H 0.9152 0.7844 0.8684 0.050 Uiso 1 1 calc R U . . .
H19B H 0.8018 0.8234 0.8973 0.050 Uiso 1 1 calc R U . . .
H19C H 0.8700 0.8981 0.8598 0.050 Uiso 1 1 calc R U . . .
C1B C 0.5885(3) 0.5380(3) 0.29421(14) 0.0243(8) Uani 1 1 d . . . . .
H1B H 0.6457 0.5379 0.2683 0.029 Uiso 1 1 calc R U . . .
C2B C 0.5440(3) 0.4519(3) 0.31964(15) 0.0272(8) Uani 1 1 d . . . . .
H2B H 0.5648 0.3831 0.3138 0.033 Uiso 1 1 calc R U . . .
C3B C 0.4618(3) 0.4882(3) 0.35592(14) 0.0268(8) Uani 1 1 d . . . . .
H3B H 0.4191 0.4465 0.3787 0.032 Uiso 1 1 calc R U . . .
C7AB C 0.5312(3) 0.6260(3) 0.31486(14) 0.0221(7) Uani 1 1 d . . . . .
C8B C 0.5443(3) 0.7325(3) 0.30380(14) 0.0230(7) Uani 1 1 d . . . . .
C9B C 0.4781(3) 0.8052(3) 0.33225(14) 0.0254(8) Uani 1 1 d . . . . .
C10B C 0.4659(3) 0.9140(3) 0.32546(14) 0.0277(8) Uani 1 1 d . . . . .
H10B H 0.5069 0.9553 0.3020 0.033 Uiso 1 1 calc R U . . .
C11B C 0.3813(4) 0.9464(3) 0.36055(16) 0.0323(9) Uani 1 1 d . . . . .
H11B H 0.3553 1.0142 0.3655 0.039 Uiso 1 1 calc R U . . .
C12B C 0.3419(3) 0.8585(3) 0.38721(15) 0.0270(8) Uani 1 1 d . . . . .
H12B H 0.2835 0.8587 0.4126 0.032 Uiso 1 1 calc R U . . .
C20I C 0.6241(3) 0.7666(3) 0.26219(14) 0.0228(8) Uani 1 1 d . . . . .
C21O C 0.6182(3) 0.7209(3) 0.21287(14) 0.0263(8) Uani 1 1 d . . . . .
H21O H 0.5661 0.6664 0.2068 0.032 Uiso 1 1 calc R U . . .
C22M C 0.6907(3) 0.7572(3) 0.17283(14) 0.0256(8) Uani 1 1 d . . . . .
H22M H 0.6860 0.7260 0.1403 0.031 Uiso 1 1 calc R U . . .
C23P C 0.7688(3) 0.8380(3) 0.18011(15) 0.0278(8) Uani 1 1 d . . . . .
C24M C 0.7743(3) 0.8826(3) 0.22958(15) 0.0264(8) Uani 1 1 d . . . . .
H24M H 0.8270 0.9367 0.2356 0.032 Uiso 1 1 calc R U . . .
C25O C 0.7037(3) 0.8483(3) 0.26974(14) 0.0259(8) Uani 1 1 d . . . . .
H25O H 0.7090 0.8798 0.3021 0.031 Uiso 1 1 calc R U . . .
C26 C 0.8452(4) 0.8759(3) 0.13617(15) 0.0338(9) Uani 1 1 d . . . . .
H26A H 0.8589 0.9490 0.1400 0.051 Uiso 1 1 calc R U . . .
H26B H 0.8060 0.8631 0.1037 0.051 Uiso 1 1 calc R U . . .
H26C H 0.9193 0.8397 0.1367 0.051 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
B1 O3 1.438(5) . ?
B1 O4 1.453(5) . ?
B1 N2A 1.550(5) . ?
B1 N1A 1.565(5) . ?
B2 O6 1.451(5) . ?
B2 O5 1.457(5) . ?
B2 N2B 1.568(5) . ?
B2 N1B 1.572(5) . ?
O1 C1 1.412(4) . ?
O1 C6 1.439(4) . ?
O2 C5 1.431(5) . ?
O2 H2 0.8200 . ?
O3 C1 1.380(4) . ?
O4 C2 1.436(4) . ?
O5 C3 1.428(4) . ?
O6 C4 1.427(4) . ?
N1A C3A 1.351(5) . ?
N1A C7AA 1.402(5) . ?
N2B C12B 1.340(5) . ?
N2B C9B 1.395(5) . ?
N2A C12A 1.338(5) . ?
N2A C9AA 1.384(5) . ?
N1B C3B 1.341(5) . ?
N1B C7AB 1.393(5) . ?
C1 C2 1.559(5) . ?
C1 H1 0.9800 . ?
C2 C3 1.515(5) . ?
C2 H2A 0.9800 . ?
C3 C4 1.538(5) . ?
C3 H3 0.9800 . ?
C4 C5 1.504(5) . ?
C4 H4 0.9800 . ?
C5 C6 1.516(5) . ?
C5 H5 0.9800 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C1A C2A 1.375(6) . ?
C1A C7AA 1.390(6) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.407(6) . ?
C2A H2AA 0.9300 . ?
C3A H3A 0.9300 . ?
C7AA C8A 1.405(5) . ?
C8A C9AA 1.396(5) . ?
C8A C13I 1.498(5) . ?
C9AA C10A 1.422(5) . ?
C10A C11A 1.378(6) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.401(6) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
C13I C14O 1.388(5) . ?
C13I C18O 1.398(5) . ?
C14O C15M 1.396(5) . ?
C14O H14O 0.9300 . ?
C15M C15P 1.394(5) . ?
C15M H15M 0.9300 . ?
C15P C17M 1.403(6) . ?
C15P C19 1.516(5) . ?
C17M C18O 1.380(5) . ?
C17M H17M 0.9300 . ?
C18O H18O 0.9300 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C1B C2B 1.384(6) . ?
C1B C7AB 1.411(5) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.400(6) . ?
C2B H2B 0.9300 . ?
C3B H3B 0.9300 . ?
C7AB C8B 1.410(5) . ?
C8B C9B 1.406(5) . ?
C8B C20I 1.469(5) . ?
C9B C10B 1.419(6) . ?
C10B C11B 1.383(6) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.398(6) . ?
C11B H11B 0.9300 . ?
C12B H12B 0.9300 . ?
C20I C25O 1.400(5) . ?
C20I C21O 1.402(5) . ?
C21O C22M 1.399(5) . ?
C21O H21O 0.9300 . ?
C22M C23P 1.378(6) . ?
C22M H22M 0.9300 . ?
C23P C24M 1.399(5) . ?
C23P C26 1.506(5) . ?
C24M C25O 1.380(6) . ?
C24M H24M 0.9300 . ?
C25O H25O 0.9300 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 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
O3 B1 O4 106.3(3) . . ?
O3 B1 N2A 110.9(3) . . ?
O4 B1 N2A 111.9(3) . . ?
O3 B1 N1A 114.3(3) . . ?
O4 B1 N1A 109.2(3) . . ?
N2A B1 N1A 104.3(3) . . ?
O6 B2 O5 106.6(3) . . ?
O6 B2 N2B 110.8(3) . . ?
O5 B2 N2B 114.2(3) . . ?
O6 B2 N1B 113.6(3) . . ?
O5 B2 N1B 108.2(3) . . ?
N2B B2 N1B 103.5(3) . . ?
C1 O1 C6 115.1(3) . . ?
C5 O2 H2 109.5 . . ?
C1 O3 B1 110.8(3) . . ?
C2 O4 B1 109.8(3) . . ?
C3 O5 B2 107.2(2) . . ?
C4 O6 B2 109.4(3) . . ?
C3A N1A C7AA 107.0(3) . . ?
C3A N1A B1 126.1(3) . . ?
C7AA N1A B1 126.9(3) . . ?
C12B N2B C9B 107.3(3) . . ?
C12B N2B B2 125.4(3) . . ?
C9B N2B B2 127.2(3) . . ?
C12A N2A C9AA 108.3(3) . . ?
C12A N2A B1 125.5(3) . . ?
C9AA N2A B1 125.9(3) . . ?
C3B N1B C7AB 108.0(3) . . ?
C3B N1B B2 124.4(3) . . ?
C7AB N1B B2 127.2(3) . . ?
O3 C1 O1 108.6(3) . . ?
O3 C1 C2 105.5(3) . . ?
O1 C1 C2 114.0(3) . . ?
O3 C1 H1 109.5 . . ?
O1 C1 H1 109.5 . . ?
C2 C1 H1 109.5 . . ?
O4 C2 C3 109.9(3) . . ?
O4 C2 C1 103.7(3) . . ?
C3 C2 C1 112.2(3) . . ?
O4 C2 H2A 110.3 . . ?
C3 C2 H2A 110.3 . . ?
C1 C2 H2A 110.3 . . ?
O5 C3 C2 111.1(3) . . ?
O5 C3 C4 104.7(3) . . ?
C2 C3 C4 111.7(3) . . ?
O5 C3 H3 109.7 . . ?
C2 C3 H3 109.7 . . ?
C4 C3 H3 109.7 . . ?
O6 C4 C5 112.2(3) . . ?
O6 C4 C3 104.9(3) . . ?
C5 C4 C3 113.7(3) . . ?
O6 C4 H4 108.6 . . ?
C5 C4 H4 108.6 . . ?
C3 C4 H4 108.6 . . ?
O2 C5 C4 108.8(3) . . ?
O2 C5 C6 110.0(3) . . ?
C4 C5 C6 111.0(3) . . ?
O2 C5 H5 109.0 . . ?
C4 C5 H5 109.0 . . ?
C6 C5 H5 109.0 . . ?
O1 C6 C5 113.5(3) . . ?
O1 C6 H6A 108.9 . . ?
C5 C6 H6A 108.9 . . ?
O1 C6 H6B 108.9 . . ?
C5 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C2A C1A C7AA 108.0(4) . . ?
C2A C1A H1A 126.0 . . ?
C7AA C1A H1A 126.0 . . ?
C1A C2A C3A 106.9(3) . . ?
C1A C2A H2AA 126.6 . . ?
C3A C2A H2AA 126.6 . . ?
N1A C3A C2A 109.8(3) . . ?
N1A C3A H3A 125.1 . . ?
C2A C3A H3A 125.1 . . ?
C1A C7AA N1A 108.3(3) . . ?
C1A C7AA C8A 132.0(4) . . ?
N1A C7AA C8A 119.5(3) . . ?
C9AA C8A C7AA 119.9(3) . . ?
C9AA C8A C13I 120.5(3) . . ?
C7AA C8A C13I 119.4(4) . . ?
N2A C9AA C8A 122.0(3) . . ?
N2A C9AA C10A 106.9(3) . . ?
C8A C9AA C10A 131.1(3) . . ?
C11A C10A C9AA 108.1(3) . . ?
C11A C10A H10A 126.0 . . ?
C9AA C10A H10A 126.0 . . ?
C10A C11A C12A 106.0(3) . . ?
C10A C11A H11A 127.0 . . ?
C12A C11A H11A 127.0 . . ?
N2A C12A C11A 110.7(4) . . ?
N2A C12A H12A 124.7 . . ?
C11A C12A H12A 124.7 . . ?
C14O C13I C18O 118.9(3) . . ?
C14O C13I C8A 121.7(3) . . ?
C18O C13I C8A 119.4(3) . . ?
C13I C14O C15M 120.6(3) . . ?
C13I C14O H14O 119.7 . . ?
C15M C14O H14O 119.7 . . ?
C15P C15M C14O 120.4(4) . . ?
C15P C15M H15M 119.8 . . ?
C14O C15M H15M 119.8 . . ?
C15M C15P C17M 118.7(3) . . ?
C15M C15P C19 121.4(4) . . ?
C17M C15P C19 119.9(3) . . ?
C18O C17M C15P 120.5(3) . . ?
C18O C17M H17M 119.7 . . ?
C15P C17M H17M 119.7 . . ?
C17M C18O C13I 120.8(4) . . ?
C17M C18O H18O 119.6 . . ?
C13I C18O H18O 119.6 . . ?
C15P C19 H19A 109.5 . . ?
C15P C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15P C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2B C1B C7AB 107.4(3) . . ?
C2B C1B H1B 126.3 . . ?
C7AB C1B H1B 126.3 . . ?
C1B C2B C3B 106.9(3) . . ?
C1B C2B H2B 126.6 . . ?
C3B C2B H2B 126.6 . . ?
N1B C3B C2B 110.1(3) . . ?
N1B C3B H3B 124.9 . . ?
C2B C3B H3B 124.9 . . ?
N1B C7AB C8B 121.2(3) . . ?
N1B C7AB C1B 107.7(3) . . ?
C8B C7AB C1B 131.2(3) . . ?
C9B C8B C7AB 119.2(3) . . ?
C9B C8B C20I 120.6(3) . . ?
C7AB C8B C20I 120.2(3) . . ?
N2B C9B C8B 121.3(4) . . ?
N2B C9B C10B 108.2(3) . . ?
C8B C9B C10B 130.2(4) . . ?
C11B C10B C9B 106.6(3) . . ?
C11B C10B H10B 126.7 . . ?
C9B C10B H10B 126.7 . . ?
C10B C11B C12B 107.3(3) . . ?
C10B C11B H11B 126.4 . . ?
C12B C11B H11B 126.4 . . ?
N2B C12B C11B 110.6(3) . . ?
N2B C12B H12B 124.7 . . ?
C11B C12B H12B 124.7 . . ?
C25O C20I C21O 118.2(3) . . ?
C25O C20I C8B 121.3(3) . . ?
C21O C20I C8B 120.4(3) . . ?
C22M C21O C20I 119.9(4) . . ?
C22M C21O H21O 120.0 . . ?
C20I C21O H21O 120.0 . . ?
C23P C22M C21O 122.0(4) . . ?
C23P C22M H22M 119.0 . . ?
C21O C22M H22M 119.0 . . ?
C22M C23P C24M 117.6(3) . . ?
C22M C23P C26 120.8(4) . . ?
C24M C23P C26 121.7(4) . . ?
C25O C24M C23P 121.6(4) . . ?
C25O C24M H24M 119.2 . . ?
C23P C24M H24M 119.2 . . ?
C24M C25O C20I 120.7(3) . . ?
C24M C25O H25O 119.7 . . ?
C20I C25O H25O 119.7 . . ?
C23P C26 H26A 109.5 . . ?
C23P C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23P C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 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
O4 B1 O3 C1 -12.7(4) . . . . ?
N2A B1 O3 C1 -134.6(3) . . . . ?
N1A B1 O3 C1 107.8(3) . . . . ?
O3 B1 O4 C2 -0.6(4) . . . . ?
N2A B1 O4 C2 120.6(3) . . . . ?
N1A B1 O4 C2 -124.4(3) . . . . ?
O6 B2 O5 C3 -21.9(4) . . . . ?
N2B B2 O5 C3 100.8(3) . . . . ?
N1B B2 O5 C3 -144.4(3) . . . . ?
O5 B2 O6 C4 7.0(4) . . . . ?
N2B B2 O6 C4 -117.8(3) . . . . ?
N1B B2 O6 C4 126.2(3) . . . . ?
O3 B1 N1A C3A -47.8(5) . . . . ?
O4 B1 N1A C3A 71.2(5) . . . . ?
N2A B1 N1A C3A -169.0(3) . . . . ?
O3 B1 N1A C7AA 134.0(4) . . . . ?
O4 B1 N1A C7AA -107.1(4) . . . . ?
N2A B1 N1A C7AA 12.7(5) . . . . ?
O6 B2 N2B C12B 48.5(5) . . . . ?
O5 B2 N2B C12B -71.9(5) . . . . ?
N1B B2 N2B C12B 170.6(3) . . . . ?
O6 B2 N2B C9B -129.0(4) . . . . ?
O5 B2 N2B C9B 110.6(4) . . . . ?
N1B B2 N2B C9B -6.9(5) . . . . ?
O3 B1 N2A C12A 50.9(5) . . . . ?
O4 B1 N2A C12A -67.7(5) . . . . ?
N1A B1 N2A C12A 174.4(3) . . . . ?
O3 B1 N2A C9AA -136.9(3) . . . . ?
O4 B1 N2A C9AA 104.5(4) . . . . ?
N1A B1 N2A C9AA -13.5(5) . . . . ?
O6 B2 N1B C3B -60.0(5) . . . . ?
O5 B2 N1B C3B 58.2(4) . . . . ?
N2B B2 N1B C3B 179.8(3) . . . . ?
O6 B2 N1B C7AB 127.6(4) . . . . ?
O5 B2 N1B C7AB -114.2(4) . . . . ?
N2B B2 N1B C7AB 7.4(5) . . . . ?
B1 O3 C1 O1 -102.9(3) . . . . ?
B1 O3 C1 C2 19.7(4) . . . . ?
C6 O1 C1 O3 -154.6(3) . . . . ?
C6 O1 C1 C2 88.1(4) . . . . ?
B1 O4 C2 C3 131.9(3) . . . . ?
B1 O4 C2 C1 11.7(4) . . . . ?
O3 C1 C2 O4 -19.1(4) . . . . ?
O1 C1 C2 O4 100.0(3) . . . . ?
O3 C1 C2 C3 -137.7(3) . . . . ?
O1 C1 C2 C3 -18.5(4) . . . . ?
B2 O5 C3 C2 147.9(3) . . . . ?
B2 O5 C3 C4 27.1(4) . . . . ?
O4 C2 C3 O5 71.0(4) . . . . ?
C1 C2 C3 O5 -174.2(3) . . . . ?
O4 C2 C3 C4 -172.4(3) . . . . ?
C1 C2 C3 C4 -57.6(4) . . . . ?
B2 O6 C4 C5 133.2(3) . . . . ?
B2 O6 C4 C3 9.3(4) . . . . ?
O5 C3 C4 O6 -22.5(4) . . . . ?
C2 C3 C4 O6 -142.9(3) . . . . ?
O5 C3 C4 C5 -145.4(3) . . . . ?
C2 C3 C4 C5 94.1(4) . . . . ?
O6 C4 C5 O2 -64.8(4) . . . . ?
C3 C4 C5 O2 54.1(4) . . . . ?
O6 C4 C5 C6 174.1(3) . . . . ?
C3 C4 C5 C6 -67.1(4) . . . . ?
C1 O1 C6 C5 -86.8(4) . . . . ?
O2 C5 C6 O1 -65.2(4) . . . . ?
C4 C5 C6 O1 55.3(4) . . . . ?
C7AA C1A C2A C3A 0.4(4) . . . . ?
C7AA N1A C3A C2A 1.0(4) . . . . ?
B1 N1A C3A C2A -177.5(3) . . . . ?
C1A C2A C3A N1A -0.9(4) . . . . ?
C2A C1A C7AA N1A 0.2(4) . . . . ?
C2A C1A C7AA C8A -174.4(4) . . . . ?
C3A N1A C7AA C1A -0.8(4) . . . . ?
B1 N1A C7AA C1A 177.8(3) . . . . ?
C3A N1A C7AA C8A 174.6(3) . . . . ?
B1 N1A C7AA C8A -6.9(5) . . . . ?
C1A C7AA C8A C9AA 173.3(4) . . . . ?
N1A C7AA C8A C9AA -0.8(5) . . . . ?
C1A C7AA C8A C13I -2.1(6) . . . . ?
N1A C7AA C8A C13I -176.2(3) . . . . ?
C12A N2A C9AA C8A -178.0(4) . . . . ?
B1 N2A C9AA C8A 8.7(5) . . . . ?
C12A N2A C9AA C10A 1.3(4) . . . . ?
B1 N2A C9AA C10A -172.0(3) . . . . ?
C7AA C8A C9AA N2A -0.1(5) . . . . ?
C13I C8A C9AA N2A 175.3(3) . . . . ?
C7AA C8A C9AA C10A -179.2(4) . . . . ?
C13I C8A C9AA C10A -3.8(6) . . . . ?
N2A C9AA C10A C11A -1.5(4) . . . . ?
C8A C9AA C10A C11A 177.7(4) . . . . ?
C9AA C10A C11A C12A 1.1(5) . . . . ?
C9AA N2A C12A C11A -0.7(5) . . . . ?
B1 N2A C12A C11A 172.7(3) . . . . ?
C10A C11A C12A N2A -0.3(5) . . . . ?
C9AA C8A C13I C14O 131.6(4) . . . . ?
C7AA C8A C13I C14O -53.0(5) . . . . ?
C9AA C8A C13I C18O -49.8(5) . . . . ?
C7AA C8A C13I C18O 125.6(4) . . . . ?
C18O C13I C14O C15M -0.2(5) . . . . ?
C8A C13I C14O C15M 178.4(3) . . . . ?
C13I C14O C15M C15P -0.8(6) . . . . ?
C14O C15M C15P C17M 0.1(5) . . . . ?
C14O C15M C15P C19 -178.6(3) . . . . ?
C15M C15P C17M C18O 1.7(6) . . . . ?
C19 C15P C17M C18O -179.5(3) . . . . ?
C15P C17M C18O C13I -2.8(6) . . . . ?
C14O C13I C18O C17M 2.0(6) . . . . ?
C8A C13I C18O C17M -176.6(3) . . . . ?
C7AB C1B C2B C3B -0.9(4) . . . . ?
C7AB N1B C3B C2B -0.4(4) . . . . ?
B2 N1B C3B C2B -174.0(3) . . . . ?
C1B C2B C3B N1B 0.8(4) . . . . ?
C3B N1B C7AB C8B -178.4(3) . . . . ?
B2 N1B C7AB C8B -5.0(5) . . . . ?
C3B N1B C7AB C1B -0.2(4) . . . . ?
B2 N1B C7AB C1B 173.2(3) . . . . ?
C2B C1B C7AB N1B 0.7(4) . . . . ?
C2B C1B C7AB C8B 178.7(4) . . . . ?
N1B C7AB C8B C9B 0.4(5) . . . . ?
C1B C7AB C8B C9B -177.3(4) . . . . ?
N1B C7AB C8B C20I -178.1(3) . . . . ?
C1B C7AB C8B C20I 4.2(6) . . . . ?
C12B N2B C9B C8B -173.9(3) . . . . ?
B2 N2B C9B C8B 4.0(6) . . . . ?
C12B N2B C9B C10B 0.4(4) . . . . ?
B2 N2B C9B C10B 178.3(3) . . . . ?
C7AB C8B C9B N2B 0.0(5) . . . . ?
C20I C8B C9B N2B 178.5(3) . . . . ?
C7AB C8B C9B C10B -172.9(4) . . . . ?
C20I C8B C9B C10B 5.6(6) . . . . ?
N2B C9B C10B C11B 0.4(4) . . . . ?
C8B C9B C10B C11B 174.0(4) . . . . ?
C9B C10B C11B C12B -1.0(5) . . . . ?
C9B N2B C12B C11B -1.1(4) . . . . ?
B2 N2B C12B C11B -179.0(3) . . . . ?
C10B C11B C12B N2B 1.4(5) . . . . ?
C9B C8B C20I C25O 47.7(5) . . . . ?
C7AB C8B C20I C25O -133.8(4) . . . . ?
C9B C8B C20I C21O -129.2(4) . . . . ?
C7AB C8B C20I C21O 49.3(5) . . . . ?
C25O C20I C21O C22M 0.0(5) . . . . ?
C8B C20I C21O C22M 177.0(3) . . . . ?
C20I C21O C22M C23P -0.2(6) . . . . ?
C21O C22M C23P C24M 0.6(5) . . . . ?
C21O C22M C23P C26 -179.6(4) . . . . ?
C22M C23P C24M C25O -0.7(6) . . . . ?
C26 C23P C24M C25O 179.5(4) . . . . ?
C23P C24M C25O C20I 0.4(6) . . . . ?
C21O C20I C25O C24M -0.1(5) . . . . ?
C8B C20I C25O C24M -177.0(3) . . . . ?

_refine_diff_density_max         0.249
_refine_diff_density_min         -0.265
_refine_diff_density_rms         0.062


_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.099 -0.250 0.000 426.2 75.3 ?
2 -0.651 0.250 0.500 426.2 75.3 ?

_shelxl_version_number           2013-2


####################################################################### 
# 
# 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_1to1_alpha-GlucofuranoseBODIPY
_database_code_depnum_ccdc_archive 'CCDC 1448796'
_audit_update_record             
;
2016-01-21 deposited with the CCDC.
2016-04-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            '1:1 ?-glucofuranose BODIPY ester'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C22 H23 B N2 O6), 5(O)'
_chemical_formula_sum            'C44 H46 B2 N4 O17'
_chemical_formula_weight         924.47

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'
N N 0.0061 0.0033 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   37.5988(15)
_cell_length_b                   14.8713(6)
_cell_length_c                   8.2281(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.381(3)
_cell_angle_gamma                90
_cell_volume                     4592.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9881
_cell_measurement_theta_min      3.515
_cell_measurement_theta_max      25.162
_exptl_crystal_description       'not regular'
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_F_000             1936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_absorpt_coefficient_mu    0.103
_shelx_estimated_absorpt_T_min   0.964
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.884
_exptl_absorpt_correction_T_max  0.9212
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23480
_diffrn_reflns_av_unetI/netI     0.0461
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.085
_diffrn_reflns_theta_max         19.705
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.497
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.497
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.492
_reflns_number_total             4060
_reflns_number_gt                3733
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.901
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.486

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

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1760P)²+12.8124P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0058(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0(4)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         4060
_refine_ls_number_parameters     596
_refine_ls_number_restraints     267
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0871
_refine_ls_wR_factor_ref         0.2389
_refine_ls_wR_factor_gt          0.2318
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.069
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.004

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
B1 B 0.6260(4) 1.1521(11) 0.4469(19) 0.039(4) Uani 1 1 d . . . . .
B2 B 0.6306(4) 1.6887(12) 0.9364(18) 0.035(4) Uani 1 1 d . . . . .
N1 N 0.6464(3) 1.2423(7) 0.4704(13) 0.035(3) Uani 1 1 d . . . . .
N2 N 0.6415(3) 1.0924(7) 0.5809(12) 0.032(3) Uani 1 1 d . . . . .
N3 N 0.6437(3) 1.7541(7) 1.0770(12) 0.029(3) Uani 1 1 d . . . . .
N4 N 0.6491(3) 1.5986(7) 0.9689(12) 0.033(3) Uani 1 1 d . . . . .
O1 O 0.6280(2) 1.1160(7) 0.2864(10) 0.043(2) Uani 1 1 d . . . . .
O2 O 0.5873(2) 1.1660(8) 0.4646(11) 0.057(3) Uani 1 1 d . . . . .
O3 O 0.5124(3) 1.1310(14) 0.1744(19) 0.127(6) Uani 1 1 d . . . . .
H3O H 0.5046 1.1821 0.1829 0.190 Uiso 1 1 calc R U . . .
O4 O 0.5790(3) 1.0232(8) 0.2022(13) 0.071(3) Uani 1 1 d . . . . .
O5 O 0.4932(3) 0.9466(11) 0.3334(15) 0.096(4) Uani 1 1 d . . . . .
H5O H 0.4788 0.9100 0.2941 0.144 Uiso 1 1 calc R U . . .
O6 O 0.5138(3) 0.7921(10) 0.1583(15) 0.096(4) Uani 1 1 d D . . . .
H6O H 0.5225 0.7415 0.1554 0.144 Uiso 1 1 calc R U . . .
O7 O 0.5918(2) 1.6768(6) 0.9301(9) 0.037(2) Uani 1 1 d . . . . .
O8 O 0.6377(2) 1.7314(5) 0.7779(9) 0.030(2) Uani 1 1 d . . . . .
O9 O 0.5244(3) 1.7193(12) 0.6110(12) 0.097(5) Uani 1 1 d . . . . .
H9 H 0.5274 1.7720 0.6379 0.146 Uiso 1 1 calc R U . . .
O10 O 0.6016(3) 1.6996(9) 0.5462(10) 0.070(4) Uani 1 1 d . . . . .
O11 O 0.5285(3) 1.5551(10) 0.4207(12) 0.092(5) Uani 1 1 d . . . . .
H11 H 0.5190 1.5433 0.3310 0.138 Uiso 1 1 calc R U . . .
O12 O 0.5667(3) 1.5508(7) 0.1295(10) 0.060(3) Uani 1 1 d D . . . .
H12 H 0.5501 1.5156 0.1369 0.090 Uiso 1 1 calc R U . . .
O13 O 0.5686(3) 1.9637(10) 0.8647(17) 0.097(4) Uani 1 1 d . . . . .
O14 O 0.4397(4) 1.1426(11) 0.2386(16) 0.107(5) Uani 1 1 d . . . . .
O15 O 0.5736(7) 1.364(2) 0.070(3) 0.198(9) Uiso 1 1 d . . . . .
O16 O 0.5959(12) 1.288(3) -0.146(5) 0.171(8) Uiso 0.5 1 d . U P . .
O17 O 0.5752(12) 1.383(3) -0.347(5) 0.171(8) Uiso 0.5 1 d . U P . .
O18 O 0.5109(11) 1.314(3) 0.065(5) 0.171(8) Uiso 0.5 1 d . U P . .
O19 O 0.5079(12) 1.505(3) 0.921(5) 0.171(8) Uiso 0.5 1 d . U P . .
C1' C 0.6059(3) 1.7512(10) 0.6902(17) 0.042(4) Uani 1 1 d . U . . .
H1' H 0.6047 1.8155 0.6644 0.050 Uiso 1 1 calc R U . . .
C1 C 0.5937(4) 1.1109(12) 0.2070(19) 0.058(4) Uani 1 1 d . U . . .
H1 H 0.5939 1.1362 0.0970 0.070 Uiso 1 1 calc R U . . .
C1A C 0.6784(4) 1.3589(9) 0.5879(16) 0.032(3) Uani 1 1 d . U . . .
H1A H 0.6937 1.3925 0.6570 0.038 Uiso 1 1 calc R U . . .
C1B C 0.6723(3) 1.8075(10) 1.3056(14) 0.033(3) Uani 1 1 d . U . . .
H1B H 0.6864 1.8117 1.4020 0.039 Uiso 1 1 calc R U . . .
C2 C 0.5698(4) 1.1646(14) 0.309(2) 0.071(5) Uani 1 1 d . U . . .
H2 H 0.5652 1.2250 0.2650 0.085 Uiso 1 1 calc R U . . .
C2' C 0.5752(3) 1.7247(10) 0.7948(15) 0.035(3) Uani 1 1 d . U . . .
H2' H 0.5625 1.7778 0.8312 0.042 Uiso 1 1 calc R U . . .
C2A C 0.6600(4) 1.3888(10) 0.4534(17) 0.042(4) Uani 1 1 d . U . . .
H2A H 0.6602 1.4474 0.4139 0.050 Uiso 1 1 calc R U . . .
C2B C 0.6529(3) 1.8777(9) 1.2311(16) 0.033(3) Uani 1 1 d . U . . .
H2B H 0.6517 1.9371 1.2660 0.039 Uiso 1 1 calc R U . . .
C3' C 0.5512(3) 1.6654(10) 0.6902(14) 0.041(4) Uani 1 1 d . U . . .
H3' H 0.5412 1.6161 0.7522 0.049 Uiso 1 1 calc R U . . .
C3 C 0.5357(5) 1.1090(16) 0.320(3) 0.097(6) Uani 1 1 d . U . . .
H3 H 0.5241 1.1191 0.4221 0.117 Uiso 1 1 calc R U . . .
C3A C 0.6408(4) 1.3192(10) 0.3844(17) 0.044(4) Uani 1 1 d . U . . .
H3A H 0.6259 1.3240 0.2905 0.052 Uiso 1 1 calc R U . . .
C3B C 0.6358(3) 1.8402(11) 1.0952(16) 0.041(4) Uani 1 1 d . U . . .
H3B H 0.6204 1.8720 1.0236 0.049 Uiso 1 1 calc R U . . .
C4' C 0.5757(3) 1.6320(11) 0.5656(15) 0.044(4) Uani 1 1 d . U . . .
H4' H 0.5877 1.5778 0.6082 0.053 Uiso 1 1 calc R U . . .
C4 C 0.5504(4) 1.0148(13) 0.307(2) 0.068(5) Uani 1 1 d . U . . .
H4 H 0.5597 0.9944 0.4143 0.081 Uiso 1 1 calc R U . . .
C5 C 0.5245(4) 0.9483(13) 0.238(2) 0.074(5) Uani 1 1 d . U . . .
H5 H 0.5171 0.9665 0.1261 0.088 Uiso 1 1 calc R U . . .
C5' C 0.5575(3) 1.6100(9) 0.4023(15) 0.039(3) Uani 1 1 d . U . . .
H50 H 0.5486 1.6664 0.3536 0.047 Uiso 1 1 calc R U . . .
C6 C 0.5405(5) 0.8551(15) 0.232(2) 0.090(6) Uani 1 1 d D U . . .
H6A H 0.5477 0.8355 0.3419 0.108 Uiso 1 1 calc R U . . .
H6B H 0.5614 0.8560 0.1689 0.108 Uiso 1 1 calc R U . . .
C6' C 0.5828(4) 1.5672(12) 0.2843(16) 0.063(5) Uani 1 1 d D U . . .
H6'A H 0.6030 1.6068 0.2739 0.075 Uiso 1 1 calc R U . . .
H6'B H 0.5917 1.5109 0.3302 0.075 Uiso 1 1 calc R U . . .
C7AA C 0.6699(4) 1.2661(10) 0.6042(16) 0.038(4) Uani 1 1 d . U . . .
C7AB C 0.6670(3) 1.7294(9) 1.2116(14) 0.026(3) Uani 1 1 d . U . . .
C8A C 0.6781(3) 1.2026(8) 0.7254(15) 0.030(3) Uani 1 1 d . U . . .
C8B C 0.6813(3) 1.6435(8) 1.2218(14) 0.024(3) Uani 1 1 d . U . . .
C9AA C 0.6647(3) 1.1150(10) 0.7114(14) 0.030(3) Uani 1 1 d . U . . .
C9AB C 0.6736(3) 1.5793(9) 1.1000(15) 0.027(3) Uani 1 1 d . U . . .
C10A C 0.6723(3) 1.0385(9) 0.8051(16) 0.030(3) Uani 1 1 d . U . . .
H10A H 0.6868 1.0359 0.9004 0.036 Uiso 1 1 calc R U . . .
C10B C 0.6818(3) 1.4884(10) 1.0919(16) 0.035(4) Uani 1 1 d . U . . .
H10B H 0.6979 1.4578 1.1623 0.042 Uiso 1 1 calc R U . . .
C11A C 0.6548(4) 0.9690(10) 0.7320(16) 0.040(4) Uani 1 1 d . U . . .
H11A H 0.6550 0.9097 0.7677 0.049 Uiso 1 1 calc R U . . .
C11B C 0.6623(4) 1.4512(10) 0.9631(16) 0.041(4) Uani 1 1 d . U . . .
H11B H 0.6617 1.3910 0.9323 0.049 Uiso 1 1 calc R U . . .
C12A C 0.6364(3) 1.0019(10) 0.5945(16) 0.038(4) Uani 1 1 d . U . . .
H12A H 0.6224 0.9673 0.5213 0.046 Uiso 1 1 calc R U . . .
C12B C 0.6431(4) 1.5237(11) 0.8859(17) 0.042(4) Uani 1 1 d . U . . .
H12B H 0.6285 1.5189 0.7910 0.050 Uiso 1 1 calc R U . . .
C13I C 0.7010(3) 1.2289(9) 0.8698(15) 0.034(3) Uani 1 1 d . U . . .
C14O C 0.7352(4) 1.2693(8) 0.8568(18) 0.037(3) Uani 1 1 d . U . . .
H14O H 0.7440 1.2776 0.7545 0.044 Uiso 1 1 calc R U . . .
C15M C 0.7552(4) 1.2958(9) 0.9920(18) 0.038(3) Uani 1 1 d . U . . .
H15M H 0.7773 1.3221 0.9806 0.046 Uiso 1 1 calc R U . . .
C16P C 0.7429(4) 1.2839(9) 1.1478(16) 0.038(4) Uani 1 1 d . U . . .
C17M C 0.7101(3) 1.2455(8) 1.1626(15) 0.032(3) Uani 1 1 d . U . . .
H17M H 0.7013 1.2393 1.2653 0.038 Uiso 1 1 calc R U . . .
C18O C 0.6897(3) 1.2152(9) 1.0249(17) 0.037(4) Uani 1 1 d . U . . .
H18O H 0.6683 1.1855 1.0382 0.045 Uiso 1 1 calc R U . . .
C19 C 0.7645(4) 1.3192(9) 1.2925(18) 0.051(4) Uani 1 1 d . U . . .
H19A H 0.7530 1.3042 1.3901 0.077 Uiso 1 1 calc R U . . .
H19B H 0.7666 1.3834 1.2841 0.077 Uiso 1 1 calc R U . . .
H19C H 0.7878 1.2927 1.2962 0.077 Uiso 1 1 calc R U . . .
C20I C 0.7045(3) 1.6163(8) 1.3683(14) 0.023(3) Uani 1 1 d . U . . .
C21O C 0.6919(3) 1.6286(9) 1.5227(14) 0.028(3) Uani 1 1 d . U . . .
H21O H 0.6700 1.6564 1.5349 0.034 Uiso 1 1 calc R U . . .
C22M C 0.7124(4) 1.5988(9) 1.6580(16) 0.038(4) Uani 1 1 d . U . . .
H22M H 0.7039 1.6064 1.7609 0.046 Uiso 1 1 calc R U . . .
C23P C 0.7452(3) 1.5580(8) 1.6442(15) 0.033(3) Uani 1 1 d . U . . .
C24M C 0.7575(3) 1.5502(9) 1.4900(17) 0.036(3) Uani 1 1 d . U . . .
H24M H 0.7799 1.5254 1.4777 0.043 Uiso 1 1 calc R U . . .
C25O C 0.7374(3) 1.5782(8) 1.3538(16) 0.033(3) Uani 1 1 d . U . . .
H25O H 0.7463 1.5713 1.2513 0.040 Uiso 1 1 calc R U . . .
C26 C 0.7656(4) 1.5231(11) 1.7936(17) 0.052(4) Uani 1 1 d . U . . .
H26A H 0.7875 1.4963 1.7632 0.079 Uiso 1 1 calc R U . . .
H26B H 0.7516 1.4788 1.8456 0.079 Uiso 1 1 calc R U . . .
H26C H 0.7708 1.5719 1.8677 0.079 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
B1 O1 1.431(18) . ?
B1 O2 1.485(19) . ?
B1 N2 1.50(2) . ?
B1 N1 1.55(2) . ?
B2 O7 1.469(17) . ?
B2 O8 1.489(18) . ?
B2 N4 1.53(2) . ?
B2 N3 1.568(19) . ?
N1 C3A 1.355(18) . ?
N1 C7AA 1.417(17) . ?
N2 C12A 1.365(18) . ?
N2 C9AA 1.385(16) . ?
N3 C3B 1.325(18) . ?
N3 C7AB 1.421(15) . ?
N4 C12B 1.320(18) . ?
N4 C9AB 1.406(16) . ?
O1 C1 1.411(17) . ?
O2 C2 1.408(19) . ?
O3 C3 1.48(2) . ?
O4 C1 1.42(2) . ?
O4 C4 1.421(19) . ?
O5 C5 1.46(2) . ?
O6 C6 1.477(18) . ?
O7 C2' 1.433(15) . ?
O8 C1' 1.392(15) . ?
O9 C3' 1.417(17) . ?
O10 C1' 1.413(17) . ?
O10 C4' 1.416(17) . ?
O11 C5' 1.375(16) . ?
O12 C6' 1.399(15) . ?
O18 O18 1.31(7) 2_655 ?
O19 O19 1.46(8) 2_657 ?
C1' C2' 1.531(19) . ?
C1 C2 1.49(2) . ?
C1A C2A 1.345(19) . ?
C1A C7AA 1.42(2) . ?
C1B C2B 1.394(19) . ?
C1B C7AB 1.403(19) . ?
C2 C3 1.53(3) . ?
C2' C3' 1.496(19) . ?
C2A C3A 1.36(2) . ?
C2B C3B 1.374(18) . ?
C3' C4' 1.501(19) . ?
C3 C4 1.51(3) . ?
C4' C5' 1.507(17) . ?
C4 C5 1.48(2) . ?
C5 C6 1.51(3) . ?
C5' C6' 1.54(2) . ?
C7AA C8A 1.394(19) . ?
C7AB C8B 1.386(18) . ?
C8A C9AA 1.398(19) . ?
C8A C13I 1.478(18) . ?
C8B C9AB 1.401(18) . ?
C8B C20I 1.502(16) . ?
C9AA C10A 1.395(19) . ?
C9AB C10B 1.390(19) . ?
C10A C11A 1.349(19) . ?
C10B C11B 1.369(18) . ?
C11A C12A 1.381(18) . ?
C11B C12B 1.43(2) . ?
C13I C18O 1.384(18) . ?
C13I C14O 1.430(18) . ?
C14O C15M 1.364(19) . ?
C15M C16P 1.40(2) . ?
C16P C17M 1.370(19) . ?
C16P C19 1.497(19) . ?
C17M C18O 1.405(18) . ?
C20I C25O 1.373(17) . ?
C20I C21O 1.395(16) . ?
C21O C22M 1.390(17) . ?
C22M C23P 1.384(18) . ?
C23P C24M 1.381(19) . ?
C23P C26 1.503(18) . ?
C24M C25O 1.378(19) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 B1 O2 104.3(11) . . ?
O1 B1 N2 114.6(12) . . ?
O2 B1 N2 110.3(11) . . ?
O1 B1 N1 112.8(11) . . ?
O2 B1 N1 110.3(12) . . ?
N2 B1 N1 104.6(11) . . ?
O7 B2 O8 104.5(10) . . ?
O7 B2 N4 110.0(12) . . ?
O8 B2 N4 115.1(11) . . ?
O7 B2 N3 111.6(11) . . ?
O8 B2 N3 108.5(11) . . ?
N4 B2 N3 107.2(10) . . ?
C3A N1 C7AA 105.3(11) . . ?
C3A N1 B1 127.3(12) . . ?
C7AA N1 B1 126.5(11) . . ?
C12A N2 C9AA 105.2(11) . . ?
C12A N2 B1 126.2(11) . . ?
C9AA N2 B1 128.6(12) . . ?
C3B N3 C7AB 107.1(10) . . ?
C3B N3 B2 128.4(11) . . ?
C7AB N3 B2 124.5(11) . . ?
C12B N4 C9AB 108.0(11) . . ?
C12B N4 B2 126.0(11) . . ?
C9AB N4 B2 125.8(11) . . ?
C1 O1 B1 110.6(11) . . ?
C2 O2 B1 108.5(10) . . ?
C1 O4 C4 111.9(13) . . ?
C2' O7 B2 110.7(10) . . ?
C1' O8 B2 110.5(9) . . ?
C1' O10 C4' 109.6(10) . . ?
O8 C1' O10 111.8(11) . . ?
O8 C1' C2' 107.9(10) . . ?
O10 C1' C2' 106.2(10) . . ?
O1 C1 O4 114.0(13) . . ?
O1 C1 C2 106.0(13) . . ?
O4 C1 C2 105.1(12) . . ?
C2A C1A C7AA 106.9(12) . . ?
C2B C1B C7AB 109.0(11) . . ?
O2 C2 C1 104.7(12) . . ?
O2 C2 C3 107.5(14) . . ?
C1 C2 C3 106.2(17) . . ?
O7 C2' C3' 111.9(11) . . ?
O7 C2' C1' 104.9(9) . . ?
C3' C2' C1' 106.0(10) . . ?
C1A C2A C3A 108.9(13) . . ?
C3B C2B C1B 105.1(12) . . ?
O9 C3' C2' 108.6(13) . . ?
O9 C3' C4' 108.7(10) . . ?
C2' C3' C4' 102.5(10) . . ?
O3 C3 C4 110.3(18) . . ?
O3 C3 C2 106.8(15) . . ?
C4 C3 C2 100.6(16) . . ?
N1 C3A C2A 111.2(12) . . ?
N3 C3B C2B 112.8(12) . . ?
O10 C4' C5' 109.5(10) . . ?
O10 C4' C3' 107.2(12) . . ?
C5' C4' C3' 114.7(10) . . ?
O4 C4 C5 109.4(14) . . ?
O4 C4 C3 104.8(14) . . ?
C5 C4 C3 114.3(15) . . ?
O5 C5 C4 109.9(15) . . ?
O5 C5 C6 109.6(15) . . ?
C4 C5 C6 111.6(14) . . ?
O11 C5' C4' 110.6(10) . . ?
O11 C5' C6' 110.4(12) . . ?
C4' C5' C6' 112.8(10) . . ?
C5 C6 O6 109.3(15) . . ?
O12 C6' C5' 113.4(11) . . ?
C8A C7AA N1 119.2(13) . . ?
C8A C7AA C1A 133.1(13) . . ?
N1 C7AA C1A 107.5(12) . . ?
C8B C7AB C1B 133.5(11) . . ?
C8B C7AB N3 120.3(11) . . ?
C1B C7AB N3 106.0(11) . . ?
C7AA C8A C9AA 120.6(12) . . ?
C7AA C8A C13I 119.3(12) . . ?
C9AA C8A C13I 120.1(12) . . ?
C7AB C8B C9AB 121.5(11) . . ?
C7AB C8B C20I 120.1(11) . . ?
C9AB C8B C20I 118.4(11) . . ?
N2 C9AA C8A 119.8(12) . . ?
N2 C9AA C10A 109.2(12) . . ?
C8A C9AA C10A 130.8(12) . . ?
C10B C9AB C8B 131.3(12) . . ?
C10B C9AB N4 107.4(11) . . ?
C8B C9AB N4 120.5(11) . . ?
C11A C10A C9AA 107.5(11) . . ?
C11B C10B C9AB 108.7(12) . . ?
C10A C11A C12A 107.6(13) . . ?
C10B C11B C12B 105.9(13) . . ?
N2 C12A C11A 110.5(12) . . ?
N4 C12B C11B 109.9(12) . . ?
C18O C13I C14O 117.2(12) . . ?
C18O C13I C8A 120.4(11) . . ?
C14O C13I C8A 122.3(12) . . ?
C15M C14O C13I 121.0(13) . . ?
C14O C15M C16P 120.9(13) . . ?
C17M C16P C15M 118.8(12) . . ?
C17M C16P C19 121.7(12) . . ?
C15M C16P C19 119.3(13) . . ?
C16P C17M C18O 120.9(12) . . ?
C13I C18O C17M 120.9(12) . . ?
C25O C20I C21O 119.4(11) . . ?
C25O C20I C8B 121.8(10) . . ?
C21O C20I C8B 118.9(10) . . ?
C20I C21O C22M 119.0(11) . . ?
C23P C22M C21O 122.0(12) . . ?
C24M C23P C22M 117.4(11) . . ?
C24M C23P C26 122.7(12) . . ?
C22M C23P C26 119.9(12) . . ?
C23P C24M C25O 121.7(12) . . ?
C20I C25O C24M 120.5(12) . . ?

_refine_diff_density_max         0.707
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.126

_shelxl_version_number           2013-2



