# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_stu10009_2c
_database_code_depnum_ccdc_archive 'CCDC 2167695'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX3 v2019.11-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H21 B Cl I O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         406.48
_chemical_absolute_configuration .

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.7648(5)
_cell_length_b                   11.9997(5)
_cell_length_c                   9.9650(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1765.53(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5279
_cell_measurement_theta_min      2.6569
_cell_measurement_theta_max      25.3313
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.107
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808

_exptl_absorpt_coefficient_mu    1.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption
correction. Reference: Krause, L., Herbst-Irmer, R., Sheldrick G.M.
& Stalke D., J. Appl. Cryst. 48 (2015) 3-10.
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.86

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   MoK\a
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III Diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            11246
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0333
_diffrn_reflns_theta_min         2.66
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12

_refine_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.

The entire molecule was found disordered over two positions. 
Several restraints (SADI, SAME, ISOR and SIMU) were used in 
order to improve refinement stability.
;

_reflns_number_total             3208
_reflns_number_gt                2875
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.874
_reflns_Friedel_fraction_max     0.985
_reflns_Friedel_fraction_full    0.987

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_gt          0.0432
_refine_ls_wR_factor_ref         0.0448
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.097
_refine_ls_number_reflns         3208
_refine_ls_number_parameters     362
_refine_ls_number_restraints     578
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+0.7738P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.453
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Flack x determined using 1182 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.44(4)

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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'

_computing_data_collection       'Bruker APEX3 v2019.11-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 994)'
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 0.4339(13) 1.0273(12) 0.5191(11) 0.033(2) Uani d U P D 0.509(6) A 1
I I1 0.5563(4) 0.3047(5) 0.5139(10) 0.0392(15) Uani d U P D 0.509(6) A 1
C C1 0.5295(8) 0.4809(10) 0.4574(16) 0.020(3) Uani d U P D 0.509(6) A 1
H H1 0.543205 0.488908 0.359607 0.024 Uiso calc U P R 0.509(6) A 1
C C2 0.5891(10) 0.5624(11) 0.533(2) 0.025(3) Uani d U P D 0.509(6) A 1
H H2 0.590303 0.54194 0.629888 0.03 Uiso calc U P R 0.509(6) A 1
C C3 0.6879(11) 0.5633(17) 0.477(3) 0.022(4) Uani d U P D 0.509(6) A 1
H H3A 0.72442 0.616817 0.527749 0.033 Uiso calc U P R 0.509(6) A 1
H H3B 0.71435 0.488735 0.485556 0.033 Uiso calc U P R 0.509(6) A 1
H H3C 0.687077 0.584952 0.381951 0.033 Uiso calc U P R 0.509(6) A 1
C C4 0.5496(15) 0.6799(12) 0.517(2) 0.023(3) Uani d U P D 0.509(6) A 1
C C5 0.5261(18) 0.7340(16) 0.634(2) 0.026(4) Uani d U P D 0.509(6) A 1
H H5 0.537656 0.698107 0.717353 0.032 Uiso calc U P R 0.509(6) A 1
C C6 0.4868(13) 0.8371(16) 0.6350(17) 0.021(3) Uani d U P D 0.509(6) A 1
H H6 0.467773 0.869777 0.717118 0.025 Uiso calc U P R 0.509(6) A 1
C C7 0.4753(18) 0.8921(14) 0.5184(17) 0.020(3) Uani d U P D 0.509(6) A 1
C C8 0.4895(18) 0.8407(17) 0.3970(19) 0.028(4) Uani d U P D 0.509(6) A 1
H H8 0.473984 0.876405 0.315075 0.034 Uiso calc U P R 0.509(6) A 1
C C9 0.528(2) 0.7338(18) 0.398(2) 0.028(4) Uani d U P D 0.509(6) A 1
H H9 0.538491 0.697143 0.315144 0.034 Uiso calc U P R 0.509(6) A 1
B B1 0.4232(8) 0.4925(18) 0.4753(18) 0.016(3) Uani d U P D 0.509(6) A 1
O O1 0.3608(7) 0.4791(11) 0.3763(13) 0.019(2) Uani d U P D 0.509(6) A 1
O O2 0.3842(9) 0.5047(15) 0.6000(14) 0.024(3) Uani d U P D 0.509(6) A 1
C C11 0.2788(9) 0.5275(13) 0.4373(16) 0.027(3) Uani d U P D 0.509(6) A 1
C C12 0.2860(10) 0.5189(14) 0.5908(17) 0.027(3) Uani d U P D 0.509(6) A 1
C C13 0.2729(12) 0.6512(12) 0.4074(17) 0.030(3) Uani d U P D 0.509(6) A 1
H H13A 0.218111 0.681974 0.448632 0.044 Uiso calc U P R 0.509(6) A 1
H H13B 0.32631 0.688949 0.444237 0.044 Uiso calc U P R 0.509(6) A 1
H H13C 0.270659 0.662657 0.310112 0.044 Uiso calc U P R 0.509(6) A 1
C C14 0.1974(10) 0.4691(15) 0.369(2) 0.032(3) Uani d U P D 0.509(6) A 1
H H14A 0.140798 0.498508 0.406498 0.048 Uiso calc U P R 0.509(6) A 1
H H14B 0.199138 0.483113 0.272427 0.048 Uiso calc U P R 0.509(6) A 1
H H14C 0.20073 0.388718 0.385849 0.048 Uiso calc U P R 0.509(6) A 1
C C15 0.2738(14) 0.6432(13) 0.627(2) 0.039(4) Uani d U P D 0.509(6) A 1
H H15A 0.209285 0.662354 0.623895 0.059 Uiso calc U P R 0.509(6) A 1
H H15B 0.297265 0.656724 0.717446 0.059 Uiso calc U P R 0.509(6) A 1
H H15C 0.306986 0.689267 0.562373 0.059 Uiso calc U P R 0.509(6) A 1
C C16 0.2057(11) 0.4505(15) 0.640(2) 0.035(4) Uani d U P D 0.509(6) A 1
H H16A 0.149224 0.487638 0.614132 0.052 Uiso calc U P R 0.509(6) A 1
H H16B 0.207855 0.376163 0.599141 0.052 Uiso calc U P R 0.509(6) A 1
H H16C 0.208431 0.443544 0.737728 0.052 Uiso calc U P R 0.509(6) A 1
Cl Cl1A 0.4414(14) 1.0156(13) 0.488(2) 0.052(3) Uani d U P D 0.491(6) A 2
I I1A 0.5622(4) 0.3002(5) 0.4921(11) 0.0341(12) Uani d U P D 0.491(6) A 2
C C1A 0.5330(8) 0.4730(11) 0.5664(16) 0.020(3) Uani d U P D 0.491(6) A 2
H H1A 0.547742 0.483659 0.663478 0.024 Uiso calc U P R 0.491(6) A 2
C C2A 0.5896(10) 0.5474(10) 0.472(2) 0.023(3) Uani d U P D 0.491(6) A 2
H H2A 0.581577 0.519716 0.378452 0.028 Uiso calc U P R 0.491(6) A 2
C C3A 0.6909(11) 0.5399(17) 0.508(3) 0.024(5) Uani d U P D 0.491(6) A 2
H H301 0.710807 0.462192 0.502193 0.036 Uiso calc U P R 0.491(6) A 2
H H302 0.726002 0.585544 0.445446 0.036 Uiso calc U P R 0.491(6) A 2
H H303 0.700194 0.567251 0.599859 0.036 Uiso calc U P R 0.491(6) A 2
C C4A 0.5535(13) 0.6650(12) 0.4793(16) 0.014(3) Uani d U P D 0.491(6) A 2
C C5A 0.5462(11) 0.7176(13) 0.6017(16) 0.017(3) Uani d U P D 0.491(6) A 2
H H5A 0.566545 0.681664 0.681069 0.021 Uiso calc U P R 0.491(6) A 2
C C6A 0.5083(14) 0.8252(14) 0.6082(17) 0.023(3) Uani d U P D 0.491(6) A 2
H H6A 0.499065 0.860227 0.692595 0.027 Uiso calc U P R 0.491(6) A 2
C C7A 0.4846(19) 0.8795(15) 0.4904(19) 0.022(3) Uani d U P D 0.491(6) A 2
C C8A 0.5040(17) 0.8311(17) 0.3688(18) 0.022(3) Uani d U P D 0.491(6) A 2
H H8A 0.498914 0.872882 0.288105 0.027 Uiso calc U P R 0.491(6) A 2
C C9A 0.531(2) 0.7221(16) 0.3654(18) 0.021(3) Uani d U P D 0.491(6) A 2
H H9A 0.53328 0.684839 0.28144 0.026 Uiso calc U P R 0.491(6) A 2
B B1A 0.4280(9) 0.4842(19) 0.5346(19) 0.019(3) Uani d U P D 0.491(6) A 2
O O1A 0.3941(7) 0.5103(12) 0.4113(14) 0.018(2) Uani d U P D 0.491(6) A 2
O O2A 0.3692(9) 0.4882(16) 0.6395(14) 0.027(3) Uani d U P D 0.491(6) A 2
C C11A 0.2953(10) 0.5025(14) 0.4289(17) 0.026(3) Uani d U P D 0.491(6) A 2
C C12A 0.2796(11) 0.5025(15) 0.5792(18) 0.029(3) Uani d U P D 0.491(6) A 2
C C13A 0.2503(12) 0.5785(15) 0.3222(18) 0.030(3) Uani d U P D 0.491(6) A 2
H H13D 0.184258 0.574834 0.331755 0.045 Uiso calc U P R 0.491(6) A 2
H H13E 0.270501 0.655561 0.335304 0.045 Uiso calc U P R 0.491(6) A 2
H H13F 0.267536 0.553317 0.232285 0.045 Uiso calc U P R 0.491(6) A 2
C C14A 0.2724(10) 0.3853(13) 0.3707(18) 0.025(3) Uani d U P D 0.491(6) A 2
H H14D 0.20705 0.371963 0.377967 0.038 Uiso calc U P R 0.491(6) A 2
H H14E 0.290506 0.382051 0.276218 0.038 Uiso calc U P R 0.491(6) A 2
H H14F 0.305095 0.328059 0.421464 0.038 Uiso calc U P R 0.491(6) A 2
C C15A 0.2493(14) 0.5981(17) 0.665(2) 0.036(4) Uani d U P D 0.491(6) A 2
H H15D 0.188046 0.620648 0.638891 0.054 Uiso calc U P R 0.491(6) A 2
H H15E 0.249247 0.575162 0.759589 0.054 Uiso calc U P R 0.491(6) A 2
H H15F 0.29088 0.661048 0.653336 0.054 Uiso calc U P R 0.491(6) A 2
C C16A 0.2560(13) 0.3816(15) 0.618(2) 0.034(4) Uani d U P D 0.491(6) A 2
H H16D 0.194243 0.364421 0.587968 0.051 Uiso calc U P R 0.491(6) A 2
H H16E 0.298649 0.330454 0.574293 0.051 Uiso calc U P R 0.491(6) A 2
H H16F 0.259924 0.372904 0.715309 0.051 Uiso calc U P R 0.491(6) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cl1 C7 . 1.734(12) ?
I1 C1 . 2.223(13) ?
C1 C2 . 1.515(14) ?
C1 B1 . 1.585(13) ?
C1 H1 . 1.0 ?
C2 C4 . 1.534(13) ?
C2 C3 . 1.561(16) ?
C2 H2 . 1.0 ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 C5 . 1.381(19) ?
C4 C9 . 1.39(2) ?
C5 C6 . 1.367(16) ?
C5 H5 . 0.95 ?
C6 C7 . 1.347(15) ?
C6 H6 . 0.95 ?
C7 C8 . 1.374(15) ?
C8 C9 . 1.400(16) ?
C8 H8 . 0.95 ?
C9 H9 . 0.95 ?
B1 O1 . 1.359(13) ?
B1 O2 . 1.377(14) ?
O1 C11 . 1.475(14) ?
O2 C12 . 1.463(15) ?
C11 C13 . 1.516(16) ?
C11 C12 . 1.537(14) ?
C11 C14 . 1.547(15) ?
C12 C16 . 1.523(15) ?
C12 C15 . 1.544(16) ?
C13 H13A . 0.98 ?
C13 H13B . 0.98 ?
C13 H13C . 0.98 ?
C14 H14A . 0.98 ?
C14 H14B . 0.98 ?
C14 H14C . 0.98 ?
C15 H15A . 0.98 ?
C15 H15B . 0.98 ?
C15 H15C . 0.98 ?
C16 H16A . 0.98 ?
C16 H16B . 0.98 ?
C16 H16C . 0.98 ?
Cl1A C7A . 1.754(13) ?
I1A C1A . 2.243(13) ?
C1A C2A . 1.541(15) ?
C1A B1A . 1.587(14) ?
C1A H1A . 1.0 ?
C2A C4A . 1.509(13) ?
C2A C3A . 1.540(16) ?
C2A H2A . 1.0 ?
C3A H301 . 0.98 ?
C3A H302 . 0.98 ?
C3A H303 . 0.98 ?
C4A C9A . 1.368(17) ?
C4A C5A . 1.378(15) ?
C5A C6A . 1.408(15) ?
C5A H5A . 0.95 ?
C6A C7A . 1.388(16) ?
C6A H6A . 0.95 ?
C7A C8A . 1.374(16) ?
C8A C9A . 1.366(16) ?
C8A H8A . 0.95 ?
C9A H9A . 0.95 ?
B1A O2A . 1.359(15) ?
B1A O1A . 1.363(14) ?
O1A C11A . 1.472(14) ?
O2A C12A . 1.463(16) ?
C11A C12A . 1.516(14) ?
C11A C13A . 1.550(15) ?
C11A C14A . 1.558(16) ?
C12A C15A . 1.501(16) ?
C12A C16A . 1.541(17) ?
C13A H13D . 0.98 ?
C13A H13E . 0.98 ?
C13A H13F . 0.98 ?
C14A H14D . 0.98 ?
C14A H14E . 0.98 ?
C14A H14F . 0.98 ?
C15A H15D . 0.98 ?
C15A H15E . 0.98 ?
C15A H15F . 0.98 ?
C16A H16D . 0.98 ?
C16A H16E . 0.98 ?
C16A H16F . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 B1 . . 117.6(12) ?
C2 C1 I1 . . 112.6(9) ?
B1 C1 I1 . . 103.4(10) ?
C2 C1 H1 . . 107.6 ?
B1 C1 H1 . . 107.6 ?
I1 C1 H1 . . 107.6 ?
C1 C2 C4 . . 108.7(13) ?
C1 C2 C3 . . 111.8(15) ?
C4 C2 C3 . . 108.2(13) ?
C1 C2 H2 . . 109.3 ?
C4 C2 H2 . . 109.3 ?
C3 C2 H2 . . 109.3 ?
C2 C3 H3A . . 109.5 ?
C2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
C2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
C5 C4 C9 . . 116.3(12) ?
C5 C4 C2 . . 116.2(17) ?
C9 C4 C2 . . 127.3(18) ?
C6 C5 C4 . . 122.5(16) ?
C6 C5 H5 . . 118.7 ?
C4 C5 H5 . . 118.7 ?
C7 C6 C5 . . 119.4(15) ?
C7 C6 H6 . . 120.3 ?
C5 C6 H6 . . 120.3 ?
C6 C7 C8 . . 121.4(12) ?
C6 C7 Cl1 . . 119.9(13) ?
C8 C7 Cl1 . . 118.5(13) ?
C7 C8 C9 . . 117.8(16) ?
C7 C8 H8 . . 121.1 ?
C9 C8 H8 . . 121.1 ?
C4 C9 C8 . . 121.9(16) ?
C4 C9 H9 . . 119.1 ?
C8 C9 H9 . . 119.1 ?
O1 B1 O2 . . 112.6(10) ?
O1 B1 C1 . . 125.4(13) ?
O2 B1 C1 . . 121.6(13) ?
B1 O1 C11 . . 102.2(11) ?
B1 O2 C12 . . 111.7(11) ?
O1 C11 C13 . . 110.6(13) ?
O1 C11 C12 . . 109.1(13) ?
C13 C11 C12 . . 105.4(13) ?
O1 C11 C14 . . 106.2(13) ?
C13 C11 C14 . . 108.3(11) ?
C12 C11 C14 . . 117.4(14) ?
O2 C12 C16 . . 133.5(16) ?
O2 C12 C11 . . 98.0(12) ?
C16 C12 C11 . . 107.5(14) ?
O2 C12 C15 . . 102.4(14) ?
C16 C12 C15 . . 110.8(12) ?
C11 C12 C15 . . 99.2(15) ?
C11 C13 H13A . . 109.5 ?
C11 C13 H13B . . 109.5 ?
H13A C13 H13B . . 109.5 ?
C11 C13 H13C . . 109.5 ?
H13A C13 H13C . . 109.5 ?
H13B C13 H13C . . 109.5 ?
C11 C14 H14A . . 109.5 ?
C11 C14 H14B . . 109.5 ?
H14A C14 H14B . . 109.5 ?
C11 C14 H14C . . 109.5 ?
H14A C14 H14C . . 109.5 ?
H14B C14 H14C . . 109.5 ?
C12 C15 H15A . . 109.5 ?
C12 C15 H15B . . 109.5 ?
H15A C15 H15B . . 109.5 ?
C12 C15 H15C . . 109.5 ?
H15A C15 H15C . . 109.5 ?
H15B C15 H15C . . 109.5 ?
C12 C16 H16A . . 109.5 ?
C12 C16 H16B . . 109.5 ?
H16A C16 H16B . . 109.5 ?
C12 C16 H16C . . 109.5 ?
H16A C16 H16C . . 109.5 ?
H16B C16 H16C . . 109.5 ?
C2A C1A B1A . . 111.0(12) ?
C2A C1A I1A . . 103.3(9) ?
B1A C1A I1A . . 101.6(10) ?
C2A C1A H1A . . 113.3 ?
B1A C1A H1A . . 113.3 ?
I1A C1A H1A . . 113.3 ?
C4A C2A C3A . . 112.7(13) ?
C4A C2A C1A . . 108.8(12) ?
C3A C2A C1A . . 110.6(16) ?
C4A C2A H2A . . 108.2 ?
C3A C2A H2A . . 108.2 ?
C1A C2A H2A . . 108.2 ?
C2A C3A H301 . . 109.5 ?
C2A C3A H302 . . 109.5 ?
H301 C3A H302 . . 109.5 ?
C2A C3A H303 . . 109.5 ?
H301 C3A H303 . . 109.5 ?
H302 C3A H303 . . 109.5 ?
C9A C4A C5A . . 119.0(12) ?
C9A C4A C2A . . 121.2(15) ?
C5A C4A C2A . . 119.8(14) ?
C4A C5A C6A . . 119.5(14) ?
C4A C5A H5A . . 120.2 ?
C6A C5A H5A . . 120.2 ?
C7A C6A C5A . . 119.4(14) ?
C7A C6A H6A . . 120.3 ?
C5A C6A H6A . . 120.3 ?
C8A C7A C6A . . 119.7(12) ?
C8A C7A Cl1A . . 117.2(15) ?
C6A C7A Cl1A . . 122.8(15) ?
C9A C8A C7A . . 119.1(16) ?
C9A C8A H8A . . 120.5 ?
C7A C8A H8A . . 120.5 ?
C8A C9A C4A . . 122.1(16) ?
C8A C9A H9A . . 119.0 ?
C4A C9A H9A . . 119.0 ?
O2A B1A O1A . . 116.7(11) ?
O2A B1A C1A . . 118.2(14) ?
O1A B1A C1A . . 124.0(13) ?
B1A O1A C11A . . 104.0(11) ?
B1A O2A C12A . . 105.4(12) ?
O1A C11A C12A . . 105.6(12) ?
O1A C11A C13A . . 107.8(13) ?
C12A C11A C13A . . 127.7(16) ?
O1A C11A C14A . . 103.2(13) ?
C12A C11A C14A . . 109.5(14) ?
C13A C11A C14A . . 100.6(13) ?
O2A C12A C15A . . 97.2(14) ?
O2A C12A C11A . . 105.5(13) ?
C15A C12A C11A . . 127.6(18) ?
O2A C12A C16A . . 89.6(13) ?
C15A C12A C16A . . 120.7(16) ?
C11A C12A C16A . . 106.3(15) ?
C11A C13A H13D . . 109.5 ?
C11A C13A H13E . . 109.5 ?
H13D C13A H13E . . 109.5 ?
C11A C13A H13F . . 109.5 ?
H13D C13A H13F . . 109.5 ?
H13E C13A H13F . . 109.5 ?
C11A C14A H14D . . 109.5 ?
C11A C14A H14E . . 109.5 ?
H14D C14A H14E . . 109.5 ?
C11A C14A H14F . . 109.5 ?
H14D C14A H14F . . 109.5 ?
H14E C14A H14F . . 109.5 ?
C12A C15A H15D . . 109.5 ?
C12A C15A H15E . . 109.5 ?
H15D C15A H15E . . 109.5 ?
C12A C15A H15F . . 109.5 ?
H15D C15A H15F . . 109.5 ?
H15E C15A H15F . . 109.5 ?
C12A C16A H16D . . 109.5 ?
C12A C16A H16E . . 109.5 ?
H16D C16A H16E . . 109.5 ?
C12A C16A H16F . . 109.5 ?
H16D C16A H16F . . 109.5 ?
H16E C16A H16F . . 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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
B1 C1 C2 C4 . . . . -45.(2) ?
I1 C1 C2 C4 . . . . -165.0(12) ?
B1 C1 C2 C3 . . . . -164.3(15) ?
I1 C1 C2 C3 . . . . 75.6(15) ?
C1 C2 C4 C5 . . . . 121.(2) ?
C3 C2 C4 C5 . . . . -118.(2) ?
C1 C2 C4 C9 . . . . -53.(3) ?
C3 C2 C4 C9 . . . . 69.(3) ?
C9 C4 C5 C6 . . . . -3.(4) ?
C2 C4 C5 C6 . . . . -177.(2) ?
C4 C5 C6 C7 . . . . -4.(4) ?
C5 C6 C7 C8 . . . . 10.(4) ?
C5 C6 C7 Cl1 . . . . -175.(2) ?
C6 C7 C8 C9 . . . . -8.(4) ?
Cl1 C7 C8 C9 . . . . 177.(2) ?
C5 C4 C9 C8 . . . . 5.(4) ?
C2 C4 C9 C8 . . . . 178.(2) ?
C7 C8 C9 C4 . . . . 1.(4) ?
C2 C1 B1 O1 . . . . 141.0(18) ?
I1 C1 B1 O1 . . . . -94.(2) ?
C2 C1 B1 O2 . . . . -47.(2) ?
I1 C1 B1 O2 . . . . 77.8(19) ?
O2 B1 O1 C11 . . . . 22.(2) ?
C1 B1 O1 C11 . . . . -165.5(17) ?
O1 B1 O2 C12 . . . . -10.(2) ?
C1 B1 O2 C12 . . . . 177.3(16) ?
B1 O1 C11 C13 . . . . 89.4(15) ?
B1 O1 C11 C12 . . . . -26.0(18) ?
B1 O1 C11 C14 . . . . -153.3(15) ?
B1 O2 C12 C16 . . . . 117.(2) ?
B1 O2 C12 C11 . . . . -7.(2) ?
B1 O2 C12 C15 . . . . -108.1(18) ?
O1 C11 C12 O2 . . . . 19.9(18) ?
C13 C11 C12 O2 . . . . -98.8(14) ?
C14 C11 C12 O2 . . . . 140.6(13) ?
O1 C11 C12 C16 . . . . -120.7(13) ?
C13 C11 C12 C16 . . . . 120.5(16) ?
C14 C11 C12 C16 . . . . 0.(2) ?
O1 C11 C12 C15 . . . . 123.9(14) ?
C13 C11 C12 C15 . . . . 5.2(18) ?
C14 C11 C12 C15 . . . . -115.4(15) ?
B1A C1A C2A C4A . . . . 53.1(19) ?
I1A C1A C2A C4A . . . . 161.3(12) ?
B1A C1A C2A C3A . . . . 177.5(16) ?
I1A C1A C2A C3A . . . . -74.4(16) ?
C3A C2A C4A C9A . . . . 109.(3) ?
C1A C2A C4A C9A . . . . -128.(2) ?
C3A C2A C4A C5A . . . . -68.(3) ?
C1A C2A C4A C5A . . . . 55.(2) ?
C9A C4A C5A C6A . . . . 5.(3) ?
C2A C4A C5A C6A . . . . -176.8(16) ?
C4A C5A C6A C7A . . . . -4.(3) ?
C5A C6A C7A C8A . . . . -4.(4) ?
C5A C6A C7A Cl1A . . . . -177.(2) ?
C6A C7A C8A C9A . . . . 12.(4) ?
Cl1A C7A C8A C9A . . . . -175.(2) ?
C7A C8A C9A C4A . . . . -11.(4) ?
C5A C4A C9A C8A . . . . 3.(4) ?
C2A C4A C9A C8A . . . . -175.(2) ?
C2A C1A B1A O2A . . . . -139.4(18) ?
I1A C1A B1A O2A . . . . 111.3(19) ?
C2A C1A B1A O1A . . . . 28.(2) ?
I1A C1A B1A O1A . . . . -81.(2) ?
O2A B1A O1A C11A . . . . -16.(2) ?
C1A B1A O1A C11A . . . . 175.8(17) ?
O1A B1A O2A C12A . . . . 9.(2) ?
C1A B1A O2A C12A . . . . 178.0(16) ?
B1A O1A C11A C12A . . . . 15.7(19) ?
B1A O1A C11A C13A . . . . 154.9(16) ?
B1A O1A C11A C14A . . . . -99.3(16) ?
B1A O2A C12A C15A . . . . -130.6(18) ?
B1A O2A C12A C11A . . . . 2.(2) ?
B1A O2A C12A C16A . . . . 108.5(18) ?
O1A C11A C12A O2A . . . . -10.8(19) ?
C13A C11A C12A O2A . . . . -138.9(16) ?
C14A C11A C12A O2A . . . . 99.7(16) ?
O1A C11A C12A C15A . . . . 101.4(19) ?
C13A C11A C12A C15A . . . . -27.(3) ?
C14A C11A C12A C15A . . . . -148.1(17) ?
O1A C11A C12A C16A . . . . -105.0(15) ?
C13A C11A C12A C16A . . . . 126.9(17) ?
C14A C11A C12A C16A . . . . 5.5(19) ?



#=============================================================================
#  end of cif data for "stu10009" (compound 2c)
#=============================================================================

# start Validation Reply Form
_vrf_PLAT090_stu10009_2a         
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........       4.73 Note  
RESPONSE: The entire molecule was found disordered over two positions in 
the asymmetric unit. Several restraints (SADI, SAME, ISOR and SIMU) were 
used in order to improve refinement stability.
;
# end Validation Reply Form

#=============================================================================
#  end of cif file
#=============================================================================
####################################################################### 
# 
# 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_stu10504_3ah
_database_code_depnum_ccdc_archive 'CCDC 2293538'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2022.10-1'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H33 B O2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         356.37

_chemical_melting_point          ?

_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                   9.2744(3)
_cell_length_b                   11.9893(4)
_cell_length_c                   21.6544(9)
_cell_angle_alpha                98.330(3)
_cell_angle_beta                 102.067(2)
_cell_angle_gamma                103.257(2)
_cell_volume                     2244.36(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9862
_cell_measurement_theta_min      3.8681
_cell_measurement_theta_max      66.5513
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.113
_exptl_crystal_density_diffrn    1.055
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776

_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.75
_exptl_absorpt_correction_T_max  0.90

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            32918
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         66.63
_diffrn_reflns_theta_full        66.63
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25

_refine_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.

Two independent molecules were found in the asymmetric unit.
The Bpin substituents were found disordered over two positions.
Several restraints (SADI, SAME, ISOR and SIMU) were 
used in order to improve refinement stability.
;

_reflns_number_total             7881
_reflns_number_gt                5696
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0807
_refine_ls_R_factor_gt           0.0522
_refine_ls_wR_factor_gt          0.1182
_refine_ls_wR_factor_ref         0.1342
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.045
_refine_ls_number_reflns         7881
_refine_ls_number_parameters     630
_refine_ls_number_restraints     553
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0530P)²+1.2725P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.557
_refine_diff_density_min         -0.330
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 v2022.10-1 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2019/1 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_publication_material  'SHELXT 2011/1 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Si Si1A 0.77897(7) 0.51135(5) 0.37325(3) 0.03389(17) Uani d . . . 1.000000 . .
C C1A 0.7933(3) 1.08121(18) 0.38053(12) 0.0318(5) Uani d U . . 1.000000 . .
H H1A 0.789189 1.105880 0.426119 0.038000 Uiso calc U . R 1.000000 . .
C C2A 0.7572(2) 0.94701(18) 0.36629(11) 0.0271(5) Uani d U . . 1.000000 . .
H H2A 0.765870 0.921280 0.321483 0.033000 Uiso calc U . R 1.000000 . .
C C3A 0.6738(3) 1.1240(2) 0.33820(15) 0.0466(7) Uani d U . . 1.000000 . .
H H3A1 0.702962 1.209725 0.347288 0.070000 Uiso calc U . R 1.000000 . .
H H3A2 0.574178 1.095111 0.347236 0.070000 Uiso calc U . R 1.000000 . .
H H3A3 0.667110 1.094705 0.292738 0.070000 Uiso calc U . R 1.000000 . .
C C4A 0.8717(3) 0.90420(19) 0.41243(12) 0.0351(5) Uani d U . . 1.000000 . .
H H4A1 0.976704 0.941985 0.410110 0.042000 Uiso calc U . R 1.000000 . .
H H4A2 0.864412 0.928601 0.457092 0.042000 Uiso calc U . R 1.000000 . .
C C5A 0.8457(3) 0.7764(2) 0.39778(12) 0.0350(5) Uani d U . . 1.000000 . .
C C6A 0.8189(3) 0.6711(2) 0.38622(12) 0.0350(6) Uani d U . . 1.000000 . .
C C7A 0.9658(3) 0.4747(2) 0.38489(15) 0.0484(7) Uani d U . . 1.000000 . .
H H7A1 1.020123 0.505394 0.354081 0.073000 Uiso calc U . R 1.000000 . .
H H7A2 0.948199 0.389582 0.377780 0.073000 Uiso calc U . R 1.000000 . .
H H7A3 1.027598 0.509974 0.428940 0.073000 Uiso calc U . R 1.000000 . .
C C8A 0.6773(3) 0.4615(2) 0.43405(14) 0.0480(7) Uani d U . . 1.000000 . .
H H8A1 0.741249 0.498796 0.477500 0.072000 Uiso calc U . R 1.000000 . .
H H8A2 0.656847 0.376275 0.428808 0.072000 Uiso calc U . R 1.000000 . .
H H8A3 0.580319 0.483043 0.427822 0.072000 Uiso calc U . R 1.000000 . .
C C9A 0.6580(3) 0.4475(2) 0.29005(13) 0.0468(7) Uani d U . . 1.000000 . .
H H9A1 0.557170 0.462245 0.286330 0.070000 Uiso calc U . R 1.000000 . .
H H9A2 0.646120 0.363007 0.280730 0.070000 Uiso calc U . R 1.000000 . .
H H9A3 0.706933 0.483733 0.259214 0.070000 Uiso calc U . R 1.000000 . .
C C11A 0.9549(2) 1.13773(17) 0.37635(11) 0.0297(5) Uani d U . . 1.000000 . .
C C12A 0.9963(3) 1.1242(2) 0.31870(13) 0.0442(6) Uani d U . . 1.000000 . .
H H12A 0.922510 1.080623 0.280391 0.053000 Uiso calc U . R 1.000000 . .
C C13A 1.1447(4) 1.1739(3) 0.31646(17) 0.0623(8) Uani d U . . 1.000000 . .
H H13A 1.172055 1.164318 0.276509 0.075000 Uiso calc U . R 1.000000 . .
C C14A 1.2534(3) 1.2371(3) 0.3717(2) 0.0666(9) Uani d U . . 1.000000 . .
H H14A 1.355225 1.270878 0.369768 0.080000 Uiso calc U . R 1.000000 . .
C C15A 1.2139(3) 1.2508(2) 0.42893(17) 0.0578(8) Uani d U . . 1.000000 . .
H H15A 1.288149 1.293970 0.467205 0.069000 Uiso calc U . R 1.000000 . .
C C16A 1.0648(3) 1.2013(2) 0.43103(13) 0.0400(6) Uani d U . . 1.000000 . .
H H16A 1.037825 1.211565 0.471046 0.048000 Uiso calc U . R 1.000000 . .
B B1A 0.5899(3) 0.8858(2) 0.36989(12) 0.0268(5) Uani d U . D 1.000000 . .
O O1A 0.5535(5) 0.8921(4) 0.4285(2) 0.0293(10) Uani d U P D 0.740(12) A 1
O O2A 0.4750(6) 0.8225(5) 0.3190(3) 0.0362(14) Uani d U P D 0.740(12) A 1
C C21A 0.3878(6) 0.8395(4) 0.4145(3) 0.0328(12) Uani d U P D 0.740(12) A 1
C C22A 0.3535(7) 0.7616(6) 0.3463(3) 0.040(2) Uani d U P D 0.740(12) A 1
C C23A 0.3119(5) 0.9400(4) 0.4135(4) 0.0541(16) Uani d U P D 0.740(12) A 1
H H23A 0.355848 0.997171 0.454234 0.081000 Uiso calc U P R 0.740(12) A 1
H H23B 0.201629 0.909257 0.408087 0.081000 Uiso calc U P R 0.740(12) A 1
H H23C 0.329704 0.977902 0.377599 0.081000 Uiso calc U P R 0.740(12) A 1
C C24A 0.3549(6) 0.7762(6) 0.4675(3) 0.0507(14) Uani d U P D 0.740(12) A 1
H H24A 0.414746 0.718846 0.471314 0.076000 Uiso calc U P R 0.740(12) A 1
H H24B 0.245620 0.735951 0.457122 0.076000 Uiso calc U P R 0.740(12) A 1
H H24C 0.383105 0.832822 0.508339 0.076000 Uiso calc U P R 0.740(12) A 1
C C25A 0.2011(7) 0.7518(7) 0.3010(4) 0.058(2) Uani d U P D 0.740(12) A 1
H H25A 0.193008 0.830124 0.295700 0.087000 Uiso calc U P R 0.740(12) A 1
H H25B 0.118136 0.714702 0.319034 0.087000 Uiso calc U P R 0.740(12) A 1
H H25C 0.193296 0.704321 0.259035 0.087000 Uiso calc U P R 0.740(12) A 1
C C26A 0.3757(9) 0.6393(6) 0.3478(4) 0.0470(17) Uani d U P D 0.740(12) A 1
H H26A 0.370154 0.599859 0.304100 0.070000 Uiso calc U P R 0.740(12) A 1
H H26B 0.295182 0.593816 0.364137 0.070000 Uiso calc U P R 0.740(12) A 1
H H26C 0.475995 0.646028 0.376090 0.070000 Uiso calc U P R 0.740(12) A 1
O O1C 0.5255(14) 0.9137(11) 0.4179(6) 0.028(3) Uani d U P D 0.260(12) A 2
O O2C 0.4885(16) 0.7971(12) 0.3210(7) 0.021(3) Uani d U P D 0.260(12) A 2
C C21C 0.3612(15) 0.8535(11) 0.3970(7) 0.032(4) Uani d U P D 0.260(12) A 2
C C22C 0.3563(19) 0.7470(14) 0.3449(8) 0.030(5) Uani d U P D 0.260(12) A 2
C C23C 0.2763(17) 0.9387(10) 0.3723(10) 0.050(4) Uani d U P D 0.260(12) A 2
H H23D 0.314663 1.014324 0.402582 0.075000 Uiso calc U P R 0.260(12) A 2
H H23E 0.166636 0.907836 0.368315 0.075000 Uiso calc U P R 0.260(12) A 2
H H23F 0.292732 0.949128 0.329985 0.075000 Uiso calc U P R 0.260(12) A 2
C C24C 0.313(2) 0.8174(16) 0.4559(7) 0.053(4) Uani d U P D 0.260(12) A 2
H H24D 0.380085 0.772970 0.475524 0.080000 Uiso calc U P R 0.260(12) A 2
H H24E 0.206874 0.768632 0.442764 0.080000 Uiso calc U P R 0.260(12) A 2
H H24F 0.320536 0.887498 0.487348 0.080000 Uiso calc U P R 0.260(12) A 2
C C25C 0.2089(18) 0.7100(16) 0.2917(9) 0.040(4) Uani d U P D 0.260(12) A 2
H H25D 0.202068 0.773732 0.268441 0.061000 Uiso calc U P R 0.260(12) A 2
H H25E 0.121168 0.692140 0.310585 0.061000 Uiso calc U P R 0.260(12) A 2
H H25F 0.208305 0.640322 0.261618 0.061000 Uiso calc U P R 0.260(12) A 2
C C26C 0.393(3) 0.6434(15) 0.3723(10) 0.044(5) Uani d U P D 0.260(12) A 2
H H26D 0.410137 0.587950 0.338352 0.066000 Uiso calc U P R 0.260(12) A 2
H H26E 0.307564 0.604375 0.388172 0.066000 Uiso calc U P R 0.260(12) A 2
H H26F 0.485913 0.671549 0.407851 0.066000 Uiso calc U P R 0.260(12) A 2
Si Si1B 0.45295(7) 0.10591(5) 0.12284(3) 0.02876(16) Uani d . . . 1.000000 . .
C C1B 0.4522(2) 0.67135(18) 0.11492(12) 0.0309(5) Uani d U . . 1.000000 . .
H H1B 0.407563 0.662467 0.067692 0.037000 Uiso calc U . R 1.000000 . .
C C3B 0.3700(3) 0.7456(2) 0.14931(13) 0.0397(6) Uani d U . . 1.000000 . .
H H3B1 0.407927 0.754794 0.196019 0.060000 Uiso calc U . R 1.000000 . .
H H3B2 0.259824 0.707523 0.136476 0.060000 Uiso calc U . R 1.000000 . .
H H3B3 0.388926 0.822782 0.137706 0.060000 Uiso calc U . R 1.000000 . .
C C4B 0.4867(3) 0.46894(19) 0.08372(12) 0.0351(5) Uani d U . . 1.000000 . .
H H4B1 0.425009 0.458192 0.038999 0.042000 Uiso calc U . R 1.000000 . .
H H4B2 0.593645 0.509403 0.085305 0.042000 Uiso calc U . R 1.000000 . .
C C5B 0.4825(3) 0.3528(2) 0.09947(12) 0.0346(5) Uani d U . . 1.000000 . .
C C6B 0.4743(2) 0.25636(19) 0.11079(11) 0.0315(5) Uani d U . . 1.000000 . .
C C7B 0.6451(3) 0.0786(2) 0.14159(12) 0.0361(6) Uani d U . . 1.000000 . .
H H7B1 0.691181 0.087710 0.105182 0.054000 Uiso calc U . R 1.000000 . .
H H7B2 0.634996 -0.001117 0.149191 0.054000 Uiso calc U . R 1.000000 . .
H H7B3 0.710496 0.134814 0.180277 0.054000 Uiso calc U . R 1.000000 . .
C C8B 0.3611(3) 0.0869(2) 0.19056(12) 0.0376(6) Uani d U . . 1.000000 . .
H H8B1 0.415531 0.150491 0.227778 0.056000 Uiso calc U . R 1.000000 . .
H H8B2 0.365340 0.011682 0.202398 0.056000 Uiso calc U . R 1.000000 . .
H H8B3 0.254095 0.088651 0.177194 0.056000 Uiso calc U . R 1.000000 . .
C C9B 0.3282(3) 0.0066(2) 0.04658(13) 0.0492(7) Uani d U . . 1.000000 . .
H H9B1 0.224429 0.016497 0.040123 0.074000 Uiso calc U . R 1.000000 . .
H H9B2 0.324975 -0.074782 0.049408 0.074000 Uiso calc U . R 1.000000 . .
H H9B3 0.369541 0.025782 0.010181 0.074000 Uiso calc U . R 1.000000 . .
C C11B 0.6214(2) 0.73355(17) 0.12786(11) 0.0294(5) Uani d U . . 1.000000 . .
C C12B 0.6833(3) 0.7651(2) 0.07813(13) 0.0388(6) Uani d U . . 1.000000 . .
H H12B 0.620121 0.747793 0.035454 0.047000 Uiso calc U . R 1.000000 . .
C C13B 0.8400(3) 0.8229(2) 0.09068(17) 0.0564(8) Uani d U . . 1.000000 . .
H H13B 0.883480 0.844452 0.056684 0.068000 Uiso calc U . R 1.000000 . .
C C14B 0.9306(3) 0.8482(2) 0.15393(18) 0.0592(8) Uani d U . . 1.000000 . .
H H14B 1.036460 0.887037 0.162981 0.071000 Uiso calc U . R 1.000000 . .
C C15B 0.8680(3) 0.8175(2) 0.20269(16) 0.0529(7) Uani d U . . 1.000000 . .
H H15B 0.930045 0.835829 0.245610 0.063000 Uiso calc U . R 1.000000 . .
C C16B 0.7160(3) 0.7604(2) 0.18994(13) 0.0399(6) Uani d U . . 1.000000 . .
H H16B 0.674216 0.738679 0.224298 0.048000 Uiso calc U . R 1.000000 . .
C C2B 0.4268(2) 0.54702(17) 0.12869(11) 0.0269(5) Uani d U . D 1.000000 . .
H H2B 0.490362 0.554651 0.173283 0.032000 Uiso calc U . R 1.000000 B 1
B B1B 0.2560(7) 0.4877(10) 0.1289(5) 0.028(2) Uani d U P D 0.737(6) C 1
O O1B 0.2071(4) 0.4549(3) 0.17837(18) 0.0352(8) Uani d U P D 0.737(6) C 1
O O2B 0.1415(3) 0.4607(3) 0.07130(17) 0.0309(7) Uani d U P D 0.737(6) C 1
C C21B 0.0514(4) 0.3799(4) 0.15280(18) 0.0381(10) Uani d U P D 0.737(6) C 1
C C22B -0.0022(4) 0.4200(3) 0.08950(18) 0.0381(10) Uani d U P D 0.737(6) C 1
C C23B -0.0418(12) 0.3966(9) 0.2016(5) 0.0541(19) Uani d U P D 0.737(6) C 1
H H23G 0.000291 0.369817 0.240441 0.081000 Uiso calc U P R 0.737(6) C 1
H H23H -0.148416 0.351064 0.182956 0.081000 Uiso calc U P R 0.737(6) C 1
H H23I -0.037433 0.479654 0.212991 0.081000 Uiso calc U P R 0.737(6) C 1
C C24B 0.0673(5) 0.2544(3) 0.1409(3) 0.0490(12) Uani d U P D 0.737(6) C 1
H H24G 0.122125 0.244831 0.107236 0.073000 Uiso calc U P R 0.737(6) C 1
H H24H -0.034657 0.199006 0.126996 0.073000 Uiso calc U P R 0.737(6) C 1
H H24I 0.124493 0.239233 0.180821 0.073000 Uiso calc U P R 0.737(6) C 1
C C25B -0.1126(12) 0.3234(11) 0.0354(5) 0.055(3) Uani d U P D 0.737(6) C 1
H H25G -0.139227 0.355476 -0.003284 0.083000 Uiso calc U P R 0.737(6) C 1
H H25H -0.205605 0.291765 0.048839 0.083000 Uiso calc U P R 0.737(6) C 1
H H25I -0.063811 0.260799 0.025787 0.083000 Uiso calc U P R 0.737(6) C 1
C C26B -0.0657(6) 0.5261(4) 0.0998(3) 0.0523(14) Uani d U P D 0.737(6) C 1
H H26G 0.003807 0.584792 0.136578 0.078000 Uiso calc U P R 0.737(6) C 1
H H26H -0.166670 0.501820 0.108403 0.078000 Uiso calc U P R 0.737(6) C 1
H H26I -0.074979 0.559738 0.060975 0.078000 Uiso calc U P R 0.737(6) C 1
B B1D 0.2489(17) 0.483(3) 0.1171(11) 0.013(4) Uani d U P D 0.263(6) C 2
O O1D 0.1541(9) 0.4127(7) 0.0664(4) 0.0249(19) Uani d U P D 0.263(6) C 2
O O2D 0.1859(10) 0.4946(8) 0.1714(5) 0.029(2) Uani d U P D 0.263(6) C 2
C C21D 0.0177(9) 0.3520(8) 0.0837(4) 0.031(2) Uani d U P D 0.263(6) C 2
C C22D 0.0204(10) 0.4357(8) 0.1445(5) 0.035(3) Uani d U P D 0.263(6) C 2
C C23D 0.0441(13) 0.2345(8) 0.0936(7) 0.048(3) Uani d U P D 0.263(6) C 2
H H23J 0.044011 0.188543 0.052306 0.073000 Uiso calc U P R 0.263(6) C 2
H H23K -0.037729 0.192142 0.110465 0.073000 Uiso calc U P R 0.263(6) C 2
H H23L 0.143042 0.247242 0.124388 0.073000 Uiso calc U P R 0.263(6) C 2
C C24D -0.117(3) 0.338(3) 0.0265(13) 0.045(6) Uani d U P D 0.263(6) C 2
H H24J -0.123639 0.414956 0.018384 0.068000 Uiso calc U P R 0.263(6) C 2
H H24K -0.211992 0.297432 0.036055 0.068000 Uiso calc U P R 0.263(6) C 2
H H24L -0.102470 0.291548 -0.011775 0.068000 Uiso calc U P R 0.263(6) C 2
C C25D -0.056(2) 0.5330(14) 0.1351(9) 0.074(5) Uani d U P D 0.263(6) C 2
H H25J -0.042182 0.583333 0.177043 0.110000 Uiso calc U P R 0.263(6) C 2
H H25K -0.165769 0.499134 0.115224 0.110000 Uiso calc U P R 0.263(6) C 2
H H25L -0.010150 0.579515 0.107063 0.110000 Uiso calc U P R 0.263(6) C 2
C C26D -0.032(4) 0.373(3) 0.1961(14) 0.072(9) Uani d U P D 0.263(6) C 2
H H26J 0.018480 0.310805 0.201676 0.108000 Uiso calc U P R 0.263(6) C 2
H H26K -0.143348 0.339520 0.182538 0.108000 Uiso calc U P R 0.263(6) C 2
H H26L -0.005351 0.429564 0.237014 0.108000 Uiso calc U P R 0.263(6) C 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Si1A C6A . 1.833(2) ?
Si1A C9A . 1.858(3) ?
Si1A C7A . 1.859(3) ?
Si1A C8A . 1.862(3) ?
C1A C3A . 1.518(3) ?
C1A C11A . 1.524(3) ?
C1A C2A . 1.537(3) ?
C1A H1A . 1.000000 ?
C2A C4A . 1.531(3) ?
C2A B1A . 1.581(3) ?
C2A H2A . 1.000000 ?
C3A H3A1 . 0.980000 ?
C3A H3A2 . 0.980000 ?
C3A H3A3 . 0.980000 ?
C4A C5A . 1.471(3) ?
C4A H4A1 . 0.990000 ?
C4A H4A2 . 0.990000 ?
C5A C6A . 1.207(3) ?
C7A H7A1 . 0.980000 ?
C7A H7A2 . 0.980000 ?
C7A H7A3 . 0.980000 ?
C8A H8A1 . 0.980000 ?
C8A H8A2 . 0.980000 ?
C8A H8A3 . 0.980000 ?
C9A H9A1 . 0.980000 ?
C9A H9A2 . 0.980000 ?
C9A H9A3 . 0.980000 ?
C11A C16A . 1.378(3) ?
C11A C12A . 1.379(3) ?
C12A C13A . 1.383(4) ?
C12A H12A . 0.950000 ?
C13A C14A . 1.380(5) ?
C13A H13A . 0.950000 ?
C14A C15A . 1.363(5) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.387(4) ?
C15A H15A . 0.950000 ?
C16A H16A . 0.950000 ?
B1A O1C . 1.341(11) ?
B1A O2A . 1.350(5) ?
B1A O1A . 1.376(5) ?
B1A O2C . 1.391(12) ?
O1A C21A . 1.469(5) ?
O2A C22A . 1.476(6) ?
C21A C24A . 1.509(6) ?
C21A C23A . 1.529(6) ?
C21A C22A . 1.556(7) ?
C22A C25A . 1.511(6) ?
C22A C26A . 1.530(7) ?
C23A H23A . 0.980000 ?
C23A H23B . 0.980000 ?
C23A H23C . 0.980000 ?
C24A H24A . 0.980000 ?
C24A H24B . 0.980000 ?
C24A H24C . 0.980000 ?
C25A H25A . 0.980000 ?
C25A H25B . 0.980000 ?
C25A H25C . 0.980000 ?
C26A H26A . 0.980000 ?
C26A H26B . 0.980000 ?
C26A H26C . 0.980000 ?
O1C C21C . 1.469(13) ?
O2C C22C . 1.466(14) ?
C21C C23C . 1.517(12) ?
C21C C24C . 1.525(12) ?
C21C C22C . 1.562(14) ?
C22C C25C . 1.520(13) ?
C22C C26C . 1.528(14) ?
C23C H23D . 0.980000 ?
C23C H23E . 0.980000 ?
C23C H23F . 0.980000 ?
C24C H24D . 0.980000 ?
C24C H24E . 0.980000 ?
C24C H24F . 0.980000 ?
C25C H25D . 0.980000 ?
C25C H25E . 0.980000 ?
C25C H25F . 0.980000 ?
C26C H26D . 0.980000 ?
C26C H26E . 0.980000 ?
C26C H26F . 0.980000 ?
Si1B C6B . 1.832(2) ?
Si1B C7B . 1.858(2) ?
Si1B C8B . 1.859(2) ?
Si1B C9B . 1.867(3) ?
C1B C3B . 1.512(3) ?
C1B C11B . 1.522(3) ?
C1B C2B . 1.537(3) ?
C1B H1B . 1.000000 ?
C3B H3B1 . 0.980000 ?
C3B H3B2 . 0.980000 ?
C3B H3B3 . 0.980000 ?
C4B C5B . 1.474(3) ?
C4B C2B . 1.528(3) ?
C4B H4B1 . 0.990000 ?
C4B H4B2 . 0.990000 ?
C5B C6B . 1.206(3) ?
C7B H7B1 . 0.980000 ?
C7B H7B2 . 0.980000 ?
C7B H7B3 . 0.980000 ?
C8B H8B1 . 0.980000 ?
C8B H8B2 . 0.980000 ?
C8B H8B3 . 0.980000 ?
C9B H9B1 . 0.980000 ?
C9B H9B2 . 0.980000 ?
C9B H9B3 . 0.980000 ?
C11B C12B . 1.382(3) ?
C11B C16B . 1.390(3) ?
C12B C13B . 1.409(4) ?
C12B H12B . 0.950000 ?
C13B C14B . 1.398(4) ?
C13B H13B . 0.950000 ?
C14B C15B . 1.363(4) ?
C14B H14B . 0.950000 ?
C15B C16B . 1.368(4) ?
C15B H15B . 0.950000 ?
C16B H16B . 0.950000 ?
C2B B1B . 1.582(6) ?
C2B B1D . 1.600(11) ?
C2B H2B . 1.000000 ?
B1B O1B . 1.324(10) ?
B1B O2B . 1.400(10) ?
O1B C21B . 1.458(5) ?
O2B C22B . 1.465(4) ?
C21B C23B . 1.518(8) ?
C21B C24B . 1.535(5) ?
C21B C22B . 1.541(5) ?
C22B C25B . 1.525(9) ?
C22B C26B . 1.526(6) ?
C23B H23G . 0.980000 ?
C23B H23H . 0.980000 ?
C23B H23I . 0.980000 ?
C24B H24G . 0.980000 ?
C24B H24H . 0.980000 ?
C24B H24I . 0.980000 ?
C25B H25G . 0.980000 ?
C25B H25H . 0.980000 ?
C25B H25I . 0.980000 ?
C26B H26G . 0.980000 ?
C26B H26H . 0.980000 ?
C26B H26I . 0.980000 ?
B1D O1D . 1.297(18) ?
B1D O2D . 1.421(18) ?
O1D C21D . 1.459(10) ?
O2D C22D . 1.485(11) ?
C21D C23D . 1.521(11) ?
C21D C24D . 1.523(14) ?
C21D C22D . 1.527(11) ?
C22D C25D . 1.515(13) ?
C22D C26D . 1.531(15) ?
C23D H23J . 0.980000 ?
C23D H23K . 0.980000 ?
C23D H23L . 0.980000 ?
C24D H24J . 0.980000 ?
C24D H24K . 0.980000 ?
C24D H24L . 0.980000 ?
C25D H25J . 0.980000 ?
C25D H25K . 0.980000 ?
C25D H25L . 0.980000 ?
C26D H26J . 0.980000 ?
C26D H26K . 0.980000 ?
C26D H26L . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C6A Si1A C9A . . 108.72(12) ?
C6A Si1A C7A . . 107.50(11) ?
C9A Si1A C7A . . 111.15(13) ?
C6A Si1A C8A . . 107.87(12) ?
C9A Si1A C8A . . 110.86(13) ?
C7A Si1A C8A . . 110.60(13) ?
C3A C1A C11A . . 112.14(19) ?
C3A C1A C2A . . 111.82(19) ?
C11A C1A C2A . . 111.53(17) ?
C3A C1A H1A . . 107.000000 ?
C11A C1A H1A . . 107.000000 ?
C2A C1A H1A . . 107.000000 ?
C4A C2A C1A . . 111.52(18) ?
C4A C2A B1A . . 108.75(18) ?
C1A C2A B1A . . 112.73(17) ?
C4A C2A H2A . . 107.900000 ?
C1A C2A H2A . . 107.900000 ?
B1A C2A H2A . . 107.900000 ?
C1A C3A H3A1 . . 109.500000 ?
C1A C3A H3A2 . . 109.500000 ?
H3A1 C3A H3A2 . . 109.500000 ?
C1A C3A H3A3 . . 109.500000 ?
H3A1 C3A H3A3 . . 109.500000 ?
H3A2 C3A H3A3 . . 109.500000 ?
C5A C4A C2A . . 112.9(2) ?
C5A C4A H4A1 . . 109.000000 ?
C2A C4A H4A1 . . 109.000000 ?
C5A C4A H4A2 . . 109.000000 ?
C2A C4A H4A2 . . 109.000000 ?
H4A1 C4A H4A2 . . 107.800000 ?
C6A C5A C4A . . 177.5(2) ?
C5A C6A Si1A . . 177.0(2) ?
Si1A C7A H7A1 . . 109.500000 ?
Si1A C7A H7A2 . . 109.500000 ?
H7A1 C7A H7A2 . . 109.500000 ?
Si1A C7A H7A3 . . 109.500000 ?
H7A1 C7A H7A3 . . 109.500000 ?
H7A2 C7A H7A3 . . 109.500000 ?
Si1A C8A H8A1 . . 109.500000 ?
Si1A C8A H8A2 . . 109.500000 ?
H8A1 C8A H8A2 . . 109.500000 ?
Si1A C8A H8A3 . . 109.500000 ?
H8A1 C8A H8A3 . . 109.500000 ?
H8A2 C8A H8A3 . . 109.500000 ?
Si1A C9A H9A1 . . 109.500000 ?
Si1A C9A H9A2 . . 109.500000 ?
H9A1 C9A H9A2 . . 109.500000 ?
Si1A C9A H9A3 . . 109.500000 ?
H9A1 C9A H9A3 . . 109.500000 ?
H9A2 C9A H9A3 . . 109.500000 ?
C16A C11A C12A . . 118.4(2) ?
C16A C11A C1A . . 120.3(2) ?
C12A C11A C1A . . 121.3(2) ?
C11A C12A C13A . . 120.2(3) ?
C11A C12A H12A . . 119.900000 ?
C13A C12A H12A . . 119.900000 ?
C14A C13A C12A . . 120.7(3) ?
C14A C13A H13A . . 119.700000 ?
C12A C13A H13A . . 119.700000 ?
C15A C14A C13A . . 119.6(3) ?
C15A C14A H14A . . 120.200000 ?
C13A C14A H14A . . 120.200000 ?
C14A C15A C16A . . 119.7(3) ?
C14A C15A H15A . . 120.200000 ?
C16A C15A H15A . . 120.200000 ?
C11A C16A C15A . . 121.5(3) ?
C11A C16A H16A . . 119.300000 ?
C15A C16A H16A . . 119.300000 ?
O2A B1A O1A . . 114.8(4) ?
O1C B1A O2C . . 111.5(9) ?
O1C B1A C2A . . 125.6(5) ?
O2A B1A C2A . . 125.1(3) ?
O1A B1A C2A . . 120.0(3) ?
O2C B1A C2A . . 122.8(7) ?
B1A O1A C21A . . 106.3(3) ?
B1A O2A C22A . . 106.0(5) ?
O1A C21A C24A . . 108.6(4) ?
O1A C21A C23A . . 106.8(4) ?
C24A C21A C23A . . 110.2(4) ?
O1A C21A C22A . . 102.1(4) ?
C24A C21A C22A . . 116.1(4) ?
C23A C21A C22A . . 112.2(5) ?
O2A C22A C25A . . 107.8(6) ?
O2A C22A C26A . . 106.0(5) ?
C25A C22A C26A . . 109.6(5) ?
O2A C22A C21A . . 102.9(4) ?
C25A C22A C21A . . 116.1(5) ?
C26A C22A C21A . . 113.5(6) ?
C21A C23A H23A . . 109.500000 ?
C21A C23A H23B . . 109.500000 ?
H23A C23A H23B . . 109.500000 ?
C21A C23A H23C . . 109.500000 ?
H23A C23A H23C . . 109.500000 ?
H23B C23A H23C . . 109.500000 ?
C21A C24A H24A . . 109.500000 ?
C21A C24A H24B . . 109.500000 ?
H24A C24A H24B . . 109.500000 ?
C21A C24A H24C . . 109.500000 ?
H24A C24A H24C . . 109.500000 ?
H24B C24A H24C . . 109.500000 ?
C22A C25A H25A . . 109.500000 ?
C22A C25A H25B . . 109.500000 ?
H25A C25A H25B . . 109.500000 ?
C22A C25A H25C . . 109.500000 ?
H25A C25A H25C . . 109.500000 ?
H25B C25A H25C . . 109.500000 ?
C22A C26A H26A . . 109.500000 ?
C22A C26A H26B . . 109.500000 ?
H26A C26A H26B . . 109.500000 ?
C22A C26A H26C . . 109.500000 ?
H26A C26A H26C . . 109.500000 ?
H26B C26A H26C . . 109.500000 ?
B1A O1C C21C . . 108.4(9) ?
B1A O2C C22C . . 108.1(11) ?
O1C C21C C23C . . 108.2(10) ?
O1C C21C C24C . . 107.2(10) ?
C23C C21C C24C . . 110.4(10) ?
O1C C21C C22C . . 102.1(10) ?
C23C C21C C22C . . 115.2(10) ?
C24C C21C C22C . . 113.0(11) ?
O2C C22C C25C . . 111.6(13) ?
O2C C22C C26C . . 105.3(14) ?
C25C C22C C26C . . 112.1(13) ?
O2C C22C C21C . . 100.4(11) ?
C25C C22C C21C . . 112.4(12) ?
C26C C22C C21C . . 114.3(13) ?
C21C C23C H23D . . 109.500000 ?
C21C C23C H23E . . 109.500000 ?
H23D C23C H23E . . 109.500000 ?
C21C C23C H23F . . 109.500000 ?
H23D C23C H23F . . 109.500000 ?
H23E C23C H23F . . 109.500000 ?
C21C C24C H24D . . 109.500000 ?
C21C C24C H24E . . 109.500000 ?
H24D C24C H24E . . 109.500000 ?
C21C C24C H24F . . 109.500000 ?
H24D C24C H24F . . 109.500000 ?
H24E C24C H24F . . 109.500000 ?
C22C C25C H25D . . 109.500000 ?
C22C C25C H25E . . 109.500000 ?
H25D C25C H25E . . 109.500000 ?
C22C C25C H25F . . 109.500000 ?
H25D C25C H25F . . 109.500000 ?
H25E C25C H25F . . 109.500000 ?
C22C C26C H26D . . 109.500000 ?
C22C C26C H26E . . 109.500000 ?
H26D C26C H26E . . 109.500000 ?
C22C C26C H26F . . 109.500000 ?
H26D C26C H26F . . 109.500000 ?
H26E C26C H26F . . 109.500000 ?
C6B Si1B C7B . . 108.94(10) ?
C6B Si1B C8B . . 108.80(11) ?
C7B Si1B C8B . . 110.51(11) ?
C6B Si1B C9B . . 107.39(11) ?
C7B Si1B C9B . . 110.91(12) ?
C8B Si1B C9B . . 110.20(12) ?
C3B C1B C11B . . 111.15(18) ?
C3B C1B C2B . . 113.63(19) ?
C11B C1B C2B . . 112.02(18) ?
C3B C1B H1B . . 106.500000 ?
C11B C1B H1B . . 106.500000 ?
C2B C1B H1B . . 106.500000 ?
C1B C3B H3B1 . . 109.500000 ?
C1B C3B H3B2 . . 109.500000 ?
H3B1 C3B H3B2 . . 109.500000 ?
C1B C3B H3B3 . . 109.500000 ?
H3B1 C3B H3B3 . . 109.500000 ?
H3B2 C3B H3B3 . . 109.500000 ?
C5B C4B C2B . . 114.1(2) ?
C5B C4B H4B1 . . 108.700000 ?
C2B C4B H4B1 . . 108.700000 ?
C5B C4B H4B2 . . 108.700000 ?
C2B C4B H4B2 . . 108.700000 ?
H4B1 C4B H4B2 . . 107.600000 ?
C6B C5B C4B . . 177.7(3) ?
C5B C6B Si1B . . 176.3(2) ?
Si1B C7B H7B1 . . 109.500000 ?
Si1B C7B H7B2 . . 109.500000 ?
H7B1 C7B H7B2 . . 109.500000 ?
Si1B C7B H7B3 . . 109.500000 ?
H7B1 C7B H7B3 . . 109.500000 ?
H7B2 C7B H7B3 . . 109.500000 ?
Si1B C8B H8B1 . . 109.500000 ?
Si1B C8B H8B2 . . 109.500000 ?
H8B1 C8B H8B2 . . 109.500000 ?
Si1B C8B H8B3 . . 109.500000 ?
H8B1 C8B H8B3 . . 109.500000 ?
H8B2 C8B H8B3 . . 109.500000 ?
Si1B C9B H9B1 . . 109.500000 ?
Si1B C9B H9B2 . . 109.500000 ?
H9B1 C9B H9B2 . . 109.500000 ?
Si1B C9B H9B3 . . 109.500000 ?
H9B1 C9B H9B3 . . 109.500000 ?
H9B2 C9B H9B3 . . 109.500000 ?
C12B C11B C16B . . 118.9(2) ?
C12B C11B C1B . . 120.5(2) ?
C16B C11B C1B . . 120.6(2) ?
C11B C12B C13B . . 120.0(3) ?
C11B C12B H12B . . 120.000000 ?
C13B C12B H12B . . 120.000000 ?
C14B C13B C12B . . 119.0(3) ?
C14B C13B H13B . . 120.500000 ?
C12B C13B H13B . . 120.500000 ?
C15B C14B C13B . . 120.4(3) ?
C15B C14B H14B . . 119.800000 ?
C13B C14B H14B . . 119.800000 ?
C14B C15B C16B . . 120.1(3) ?
C14B C15B H15B . . 119.900000 ?
C16B C15B H15B . . 119.900000 ?
C15B C16B C11B . . 121.5(3) ?
C15B C16B H16B . . 119.200000 ?
C11B C16B H16B . . 119.200000 ?
C4B C2B C1B . . 111.49(18) ?
C4B C2B B1B . . 111.6(4) ?
C1B C2B B1B . . 113.9(5) ?
C4B C2B B1D . . 105.7(8) ?
C1B C2B B1D . . 111.8(13) ?
C4B C2B H2B . . 106.400000 ?
C1B C2B H2B . . 106.400000 ?
B1B C2B H2B . . 106.400000 ?
O1B B1B O2B . . 114.1(4) ?
O1B B1B C2B . . 126.7(7) ?
O2B B1B C2B . . 119.1(7) ?
B1B O1B C21B . . 107.2(4) ?
B1B O2B C22B . . 105.1(4) ?
O1B C21B C23B . . 109.6(5) ?
O1B C21B C24B . . 105.6(3) ?
C23B C21B C24B . . 111.3(4) ?
O1B C21B C22B . . 102.6(3) ?
C23B C21B C22B . . 114.7(5) ?
C24B C21B C22B . . 112.3(4) ?
O2B C22B C25B . . 109.3(6) ?
O2B C22B C26B . . 106.3(3) ?
C25B C22B C26B . . 111.0(5) ?
O2B C22B C21B . . 102.4(3) ?
C25B C22B C21B . . 114.5(6) ?
C26B C22B C21B . . 112.5(4) ?
C21B C23B H23G . . 109.500000 ?
C21B C23B H23H . . 109.500000 ?
H23G C23B H23H . . 109.500000 ?
C21B C23B H23I . . 109.500000 ?
H23G C23B H23I . . 109.500000 ?
H23H C23B H23I . . 109.500000 ?
C21B C24B H24G . . 109.500000 ?
C21B C24B H24H . . 109.500000 ?
H24G C24B H24H . . 109.500000 ?
C21B C24B H24I . . 109.500000 ?
H24G C24B H24I . . 109.500000 ?
H24H C24B H24I . . 109.500000 ?
C22B C25B H25G . . 109.500000 ?
C22B C25B H25H . . 109.500000 ?
H25G C25B H25H . . 109.500000 ?
C22B C25B H25I . . 109.500000 ?
H25G C25B H25I . . 109.500000 ?
H25H C25B H25I . . 109.500000 ?
C22B C26B H26G . . 109.500000 ?
C22B C26B H26H . . 109.500000 ?
H26G C26B H26H . . 109.500000 ?
C22B C26B H26I . . 109.500000 ?
H26G C26B H26I . . 109.500000 ?
H26H C26B H26I . . 109.500000 ?
O1D B1D O2D . . 113.3(9) ?
O1D B1D C2B . . 129.6(13) ?
O2D B1D C2B . . 116.7(13) ?
B1D O1D C21D . . 109.5(10) ?
B1D O2D C22D . . 104.0(9) ?
O1D C21D C23D . . 104.7(7) ?
O1D C21D C24D . . 106.5(15) ?
C23D C21D C24D . . 111.6(14) ?
O1D C21D C22D . . 101.9(6) ?
C23D C21D C22D . . 115.6(9) ?
C24D C21D C22D . . 115.0(15) ?
O2D C22D C25D . . 105.6(9) ?
O2D C22D C21D . . 103.0(7) ?
C25D C22D C21D . . 116.8(11) ?
O2D C22D C26D . . 106.3(15) ?
C25D C22D C26D . . 110.5(14) ?
C21D C22D C26D . . 113.5(14) ?
C21D C23D H23J . . 109.500000 ?
C21D C23D H23K . . 109.500000 ?
H23J C23D H23K . . 109.500000 ?
C21D C23D H23L . . 109.500000 ?
H23J C23D H23L . . 109.500000 ?
H23K C23D H23L . . 109.500000 ?
C21D C24D H24J . . 109.500000 ?
C21D C24D H24K . . 109.500000 ?
H24J C24D H24K . . 109.500000 ?
C21D C24D H24L . . 109.500000 ?
H24J C24D H24L . . 109.500000 ?
H24K C24D H24L . . 109.500000 ?
C22D C25D H25J . . 109.500000 ?
C22D C25D H25K . . 109.500000 ?
H25J C25D H25K . . 109.500000 ?
C22D C25D H25L . . 109.500000 ?
H25J C25D H25L . . 109.500000 ?
H25K C25D H25L . . 109.500000 ?
C22D C26D H26J . . 109.500000 ?
C22D C26D H26K . . 109.500000 ?
H26J C26D H26K . . 109.500000 ?
C22D C26D H26L . . 109.500000 ?
H26J C26D H26L . . 109.500000 ?
H26K C26D H26L . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3A C1A C2A C4A . . . . -175.9(2) ?
C11A C1A C2A C4A . . . . 57.6(3) ?
C3A C1A C2A B1A . . . . -53.2(3) ?
C11A C1A C2A B1A . . . . -179.69(19) ?
C1A C2A C4A C5A . . . . -176.73(19) ?
B1A C2A C4A C5A . . . . 58.3(3) ?
C3A C1A C11A C16A . . . . 121.3(2) ?
C2A C1A C11A C16A . . . . -112.4(2) ?
C3A C1A C11A C12A . . . . -60.5(3) ?
C2A C1A C11A C12A . . . . 65.8(3) ?
C16A C11A C12A C13A . . . . -0.1(4) ?
C1A C11A C12A C13A . . . . -178.3(2) ?
C11A C12A C13A C14A . . . . 0.2(4) ?
C12A C13A C14A C15A . . . . -0.1(5) ?
C13A C14A C15A C16A . . . . -0.2(5) ?
C12A C11A C16A C15A . . . . -0.2(4) ?
C1A C11A C16A C15A . . . . 178.1(2) ?
C14A C15A C16A C11A . . . . 0.3(4) ?
C4A C2A B1A O1C . . . . 75.8(8) ?
C1A C2A B1A O1C . . . . -48.4(8) ?
C4A C2A B1A O2A . . . . -124.5(4) ?
C1A C2A B1A O2A . . . . 111.3(4) ?
C4A C2A B1A O1A . . . . 53.6(4) ?
C1A C2A B1A O1A . . . . -70.6(4) ?
C4A C2A B1A O2C . . . . -106.7(9) ?
C1A C2A B1A O2C . . . . 129.1(9) ?
O2A B1A O1A C21A . . . . -8.3(5) ?
C2A B1A O1A C21A . . . . 173.4(3) ?
O1A B1A O2A C22A . . . . -10.5(6) ?
C2A B1A O2A C22A . . . . 167.7(4) ?
B1A O1A C21A C24A . . . . 145.2(4) ?
B1A O1A C21A C23A . . . . -96.0(4) ?
B1A O1A C21A C22A . . . . 22.0(5) ?
B1A O2A C22A C25A . . . . 146.6(5) ?
B1A O2A C22A C26A . . . . -96.1(5) ?
B1A O2A C22A C21A . . . . 23.4(6) ?
O1A C21A C22A O2A . . . . -27.4(6) ?
C24A C21A C22A O2A . . . . -145.4(5) ?
C23A C21A C22A O2A . . . . 86.7(5) ?
O1A C21A C22A C25A . . . . -144.9(5) ?
C24A C21A C22A C25A . . . . 97.2(7) ?
C23A C21A C22A C25A . . . . -30.8(7) ?
O1A C21A C22A C26A . . . . 86.7(5) ?
C24A C21A C22A C26A . . . . -31.3(6) ?
C23A C21A C22A C26A . . . . -159.2(5) ?
O2C B1A O1C C21C . . . . -9.1(12) ?
C2A B1A O1C C21C . . . . 168.7(6) ?
O1C B1A O2C C22C . . . . -12.0(14) ?
C2A B1A O2C C22C . . . . 170.1(8) ?
B1A O1C C21C C23C . . . . -97.3(11) ?
B1A O1C C21C C24C . . . . 143.6(10) ?
B1A O1C C21C C22C . . . . 24.6(11) ?
B1A O2C C22C C25C . . . . 145.1(12) ?
B1A O2C C22C C26C . . . . -93.1(13) ?
B1A O2C C22C C21C . . . . 25.9(14) ?
O1C C21C C22C O2C . . . . -29.7(13) ?
C23C C21C C22C O2C . . . . 87.3(13) ?
C24C C21C C22C O2C . . . . -144.5(12) ?
O1C C21C C22C C25C . . . . -148.3(13) ?
C23C C21C C22C C25C . . . . -31.3(17) ?
C24C C21C C22C C25C . . . . 96.9(15) ?
O1C C21C C22C C26C . . . . 82.4(15) ?
C23C C21C C22C C26C . . . . -160.6(14) ?
C24C C21C C22C C26C . . . . -32.4(17) ?
C3B C1B C11B C12B . . . . -115.9(2) ?
C2B C1B C11B C12B . . . . 115.8(2) ?
C3B C1B C11B C16B . . . . 63.5(3) ?
C2B C1B C11B C16B . . . . -64.8(3) ?
C16B C11B C12B C13B . . . . 0.4(3) ?
C1B C11B C12B C13B . . . . 179.8(2) ?
C11B C12B C13B C14B . . . . -0.4(4) ?
C12B C13B C14B C15B . . . . -0.1(4) ?
C13B C14B C15B C16B . . . . 0.7(4) ?
C14B C15B C16B C11B . . . . -0.8(4) ?
C12B C11B C16B C15B . . . . 0.3(4) ?
C1B C11B C16B C15B . . . . -179.2(2) ?
C5B C4B C2B C1B . . . . 173.08(19) ?
C5B C4B C2B B1B . . . . -58.3(6) ?
C5B C4B C2B B1D . . . . -65.2(13) ?
C3B C1B C2B C4B . . . . 169.4(2) ?
C11B C1B C2B C4B . . . . -63.6(3) ?
C3B C1B C2B B1B . . . . 42.0(5) ?
C11B C1B C2B B1B . . . . 169.0(4) ?
C3B C1B C2B B1D . . . . 51.3(8) ?
C11B C1B C2B B1D . . . . 178.3(8) ?
C4B C2B B1B O1B . . . . 115.8(10) ?
C1B C2B B1B O1B . . . . -116.8(10) ?
C4B C2B B1B O2B . . . . -61.1(10) ?
C1B C2B B1B O2B . . . . 66.2(9) ?
O2B B1B O1B C21B . . . . 10.8(10) ?
C2B B1B O1B C21B . . . . -166.3(8) ?
O1B B1B O2B C22B . . . . 8.8(10) ?
C2B B1B O2B C22B . . . . -173.9(7) ?
B1B O1B C21B C23B . . . . -146.8(8) ?
B1B O1B C21B C24B . . . . 93.2(7) ?
B1B O1B C21B C22B . . . . -24.5(7) ?
B1B O2B C22B C25B . . . . -144.9(8) ?
B1B O2B C22B C26B . . . . 95.2(7) ?
B1B O2B C22B C21B . . . . -23.0(6) ?
O1B C21B C22B O2B . . . . 28.7(4) ?
C23B C21B C22B O2B . . . . 147.5(5) ?
C24B C21B C22B O2B . . . . -84.1(3) ?
O1B C21B C22B C25B . . . . 147.0(6) ?
C23B C21B C22B C25B . . . . -94.3(8) ?
C24B C21B C22B C25B . . . . 34.1(7) ?
O1B C21B C22B C26B . . . . -85.1(4) ?
C23B C21B C22B C26B . . . . 33.7(6) ?
C24B C21B C22B C26B . . . . 162.1(3) ?
C4B C2B B1D O1D . . . . -26.(4) ?
C1B C2B B1D O1D . . . . 95.(3) ?
C4B C2B B1D O2D . . . . 146.(2) ?
C1B C2B B1D O2D . . . . -92.(2) ?
O2D B1D O1D C21D . . . . -9.(3) ?
C2B B1D O1D C21D . . . . 164.(3) ?
O1D B1D O2D C22D . . . . -11.(3) ?
C2B B1D O2D C22D . . . . 175.7(19) ?
B1D O1D C21D C23D . . . . -98.(2) ?
B1D O1D C21D C24D . . . . 144.(2) ?
B1D O1D C21D C22D . . . . 23.(2) ?
B1D O2D C22D C25D . . . . -99.2(19) ?
B1D O2D C22D C21D . . . . 23.8(18) ?
B1D O2D C22D C26D . . . . 143.(2) ?
O1D C21D C22D O2D . . . . -28.1(10) ?
C23D C21D C22D O2D . . . . 84.8(9) ?
C24D C21D C22D O2D . . . . -142.8(16) ?
O1D C21D C22D C25D . . . . 87.2(11) ?
C23D C21D C22D C25D . . . . -160.0(11) ?
C24D C21D C22D C25D . . . . -27.6(19) ?
O1D C21D C22D C26D . . . . -142.5(16) ?
C23D C21D C22D C26D . . . . -29.6(18) ?
C24D C21D C22D C26D . . . . 103.(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_stu10506_3bm
_database_code_depnum_ccdc_archive 'CCDC 2293540'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2021.4-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H29 B O4'
_chemical_formula_iupac          ?
_chemical_formula_weight         380.27

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   6.3808(7)
_cell_length_b                   12.5531(10)
_cell_length_c                   26.558(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.822(8)
_cell_angle_gamma                90
_cell_volume                     2126.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4373
_cell_measurement_theta_min      3.3299
_cell_measurement_theta_max      66.5123
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.217
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.079
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816

_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  0.95

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            36792
_diffrn_reflns_av_R_equivalents  0.1483
_diffrn_reflns_av_unetI/netI     0.0571
_diffrn_reflns_theta_min         3.33
_diffrn_reflns_theta_max         66.90
_diffrn_reflns_theta_full        66.90
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31

_refine_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.

Entire molecule was found disordered over two positions in 
the asymmetric unit. Several restraints (SADI, SAME, ISOR and
SIMU) were used in order to improve refinement stability.
;

_reflns_number_total             3698
_reflns_number_gt                2030
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1574
_refine_ls_R_factor_gt           0.0903
_refine_ls_wR_factor_gt          0.2266
_refine_ls_wR_factor_ref         0.2777
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.077
_refine_ls_number_reflns         3698
_refine_ls_number_parameters     517
_refine_ls_number_restraints     667
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1213P)²+2.6268P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.599
_refine_diff_density_min         -0.254
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0086(12)

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.5932(14) 0.7616(5) 0.6764(2) 0.0570(19) Uani d U P D 0.662(6) A 1
H H1 0.718285 0.774912 0.655540 0.068000 Uiso calc U P R 0.662(6) A 1
C C2 0.4476(12) 0.6937(5) 0.6446(3) 0.0570(19) Uani d U P D 0.662(6) A 1
H H2 0.323066 0.677446 0.665158 0.068000 Uiso calc U P R 0.662(6) A 1
C C3 0.676(2) 0.7077(11) 0.7238(5) 0.057(4) Uani d U P D 0.662(6) A 1
H H3A 0.559312 0.694205 0.746180 0.085000 Uiso calc U P R 0.662(6) A 1
H H3B 0.779133 0.753898 0.740898 0.085000 Uiso calc U P R 0.662(6) A 1
H H3C 0.741731 0.639991 0.715086 0.085000 Uiso calc U P R 0.662(6) A 1
C C11 0.5058(16) 0.8706(6) 0.6887(3) 0.051(2) Uani d U P D 0.662(6) A 1
C C12 0.3188(16) 0.8832(7) 0.7127(4) 0.063(2) Uani d U P D 0.662(6) A 1
H H12 0.238297 0.822441 0.721008 0.076000 Uiso calc U P R 0.662(6) A 1
C C13 0.2466(18) 0.9862(8) 0.7248(5) 0.066(3) Uani d U P D 0.662(6) A 1
H H13 0.115120 0.996030 0.739997 0.079000 Uiso calc U P R 0.662(6) A 1
C C14 0.3740(17) 1.0729(8) 0.7140(5) 0.059(3) Uani d U P D 0.662(6) A 1
H H14 0.331979 1.142655 0.723179 0.071000 Uiso calc U P R 0.662(6) A 1
C C15 0.5585(18) 1.0585(7) 0.6902(5) 0.060(3) Uani d U P D 0.662(6) A 1
H H15 0.643524 1.118301 0.682829 0.072000 Uiso calc U P R 0.662(6) A 1
C C16 0.6213(15) 0.9593(6) 0.6770(3) 0.053(2) Uani d U P D 0.662(6) A 1
H H16 0.747387 0.950935 0.659349 0.064000 Uiso calc U P R 0.662(6) A 1
B B1 0.5547(18) 0.5840(8) 0.6318(4) 0.061(3) Uani d U P D 0.662(6) A 1
O O1 0.7476(14) 0.5765(5) 0.6088(4) 0.105(3) Uani d U P D 0.662(6) A 1
O O2 0.4596(13) 0.4957(6) 0.6309(3) 0.088(3) Uani d U P D 0.662(6) A 1
C C21 0.8003(16) 0.4607(8) 0.6089(4) 0.080(4) Uani d U P D 0.662(6) A 1
C C22 0.5881(17) 0.4146(7) 0.6043(4) 0.084(3) Uani d U P D 0.662(6) A 1
C C23 0.901(2) 0.4277(10) 0.6596(4) 0.120(5) Uani d U P D 0.662(6) A 1
H H23A 0.791757 0.404414 0.682275 0.180000 Uiso calc U P R 0.662(6) A 1
H H23B 0.976512 0.488506 0.674588 0.180000 Uiso calc U P R 0.662(6) A 1
H H23C 0.999452 0.369035 0.654470 0.180000 Uiso calc U P R 0.662(6) A 1
C C24 0.9427(15) 0.4358(11) 0.5666(4) 0.070(3) Uani d U P D 0.662(6) A 1
H H24A 0.968562 0.358897 0.565554 0.105000 Uiso calc U P R 0.662(6) A 1
H H24B 1.076054 0.473463 0.572063 0.105000 Uiso calc U P R 0.662(6) A 1
H H24C 0.876601 0.458813 0.534635 0.105000 Uiso calc U P R 0.662(6) A 1
C C25 0.5427(18) 0.3116(8) 0.6292(5) 0.119(4) Uani d U P D 0.662(6) A 1
H H25A 0.586895 0.315345 0.664804 0.179000 Uiso calc U P R 0.662(6) A 1
H H25B 0.619488 0.254362 0.612718 0.179000 Uiso calc U P R 0.662(6) A 1
H H25C 0.391920 0.297073 0.626379 0.179000 Uiso calc U P R 0.662(6) A 1
C C26 0.517(2) 0.4162(11) 0.5458(4) 0.142(5) Uani d U P D 0.662(6) A 1
H H26A 0.364070 0.413612 0.542632 0.213000 Uiso calc U P R 0.662(6) A 1
H H26B 0.576753 0.354226 0.528939 0.213000 Uiso calc U P R 0.662(6) A 1
H H26C 0.568217 0.481605 0.530231 0.213000 Uiso calc U P R 0.662(6) A 1
C C31 0.3663(15) 0.7479(7) 0.5962(3) 0.046(2) Uani d U P D 0.662(6) A 1
C C32 0.1572(14) 0.7341(8) 0.5816(3) 0.048(2) Uani d U P D 0.662(6) A 1
H H32 0.068544 0.691993 0.601614 0.058000 Uiso calc U P R 0.662(6) A 1
C C33 0.0763(16) 0.7818(9) 0.5376(4) 0.042(2) Uani d U P D 0.662(6) A 1
H H33 -0.067825 0.773033 0.528501 0.051000 Uiso calc U P R 0.662(6) A 1
C C34 0.2052(19) 0.8426(18) 0.5066(6) 0.044(3) Uani d U P D 0.662(6) A 1
C C35 0.4126(16) 0.8557(11) 0.5221(4) 0.052(3) Uani d U P D 0.662(6) A 1
H H35 0.503545 0.897076 0.502270 0.062000 Uiso calc U P R 0.662(6) A 1
C C36 0.4894(14) 0.8088(8) 0.5664(4) 0.052(3) Uani d U P D 0.662(6) A 1
H H36 0.632208 0.819566 0.576304 0.063000 Uiso calc U P R 0.662(6) A 1
C C37 0.1210(10) 0.8922(6) 0.4596(2) 0.0384(15) Uani d U P D 0.662(6) A 1
O O3 0.2259(9) 0.9301(4) 0.42801(18) 0.0588(15) Uani d U P D 0.662(6) A 1
O O4 -0.0936(9) 0.8877(4) 0.4560(2) 0.0425(12) Uani d U P D 0.662(6) A 1
C C38 -0.1966(12) 0.9262(5) 0.4097(2) 0.0506(18) Uani d U P D 0.662(6) A 1
H H38A -0.348767 0.918527 0.412134 0.076000 Uiso calc U P R 0.662(6) A 1
H H38B -0.161703 1.001467 0.404830 0.076000 Uiso calc U P R 0.662(6) A 1
H H38C -0.148485 0.884564 0.381104 0.076000 Uiso calc U P R 0.662(6) A 1
C C1A 0.4713(19) 0.7375(8) 0.6816(3) 0.032(3) Uani d U P D 0.338(6) A 2
H H1A 0.338495 0.695231 0.681787 0.038000 Uiso calc U P R 0.338(6) A 2
C C2A 0.5716(16) 0.7211(7) 0.6288(3) 0.029(2) Uani d U P D 0.338(6) A 2
H H2A 0.711032 0.757442 0.629080 0.035000 Uiso calc U P R 0.338(6) A 2
C C3A 0.615(4) 0.695(2) 0.7231(8) 0.050(6) Uani d U P D 0.338(6) A 2
H H311 0.631219 0.617668 0.718977 0.075000 Uiso calc U P R 0.338(6) A 2
H H312 0.555317 0.709852 0.755817 0.075000 Uiso calc U P R 0.338(6) A 2
H H313 0.752750 0.729166 0.721272 0.075000 Uiso calc U P R 0.338(6) A 2
C C11A 0.416(2) 0.8531(10) 0.6921(6) 0.040(4) Uani d U P D 0.338(6) A 2
C C12A 0.226(2) 0.8771(12) 0.7133(7) 0.048(4) Uani d U P D 0.338(6) A 2
H H12A 0.127325 0.821467 0.717152 0.058000 Uiso calc U P R 0.338(6) A 2
C C13A 0.175(3) 0.9780(14) 0.7290(11) 0.069(6) Uani d U P D 0.338(6) A 2
H H13A 0.048508 0.989507 0.746062 0.082000 Uiso calc U P R 0.338(6) A 2
C C14A 0.307(3) 1.0628(15) 0.7199(9) 0.049(5) Uani d U P D 0.338(6) A 2
H H14A 0.269736 1.133376 0.728859 0.059000 Uiso calc U P R 0.338(6) A 2
C C15A 0.496(3) 1.0415(12) 0.6974(8) 0.048(5) Uani d U P D 0.338(6) A 2
H H15A 0.588957 1.098257 0.690365 0.057000 Uiso calc U P R 0.338(6) A 2
C C16A 0.549(2) 0.9375(12) 0.6849(7) 0.044(4) Uani d U P D 0.338(6) A 2
H H16A 0.682050 0.924373 0.670997 0.053000 Uiso calc U P R 0.338(6) A 2
B B1A 0.606(3) 0.5973(10) 0.6186(7) 0.045(5) Uani d U P D 0.338(6) A 2
O O1A 0.7991(17) 0.5594(9) 0.6324(4) 0.064(3) Uani d U P D 0.338(6) A 2
O O2A 0.473(2) 0.5164(10) 0.6125(5) 0.073(4) Uani d U P D 0.338(6) A 2
C C21A 0.809(2) 0.4465(11) 0.6166(6) 0.057(5) Uani d U P D 0.338(6) A 2
C C22A 0.592(2) 0.4125(9) 0.6220(4) 0.034(3) Uani d U P D 0.338(6) A 2
C C23A 0.965(3) 0.3895(16) 0.6511(6) 0.067(5) Uani d U P D 0.338(6) A 2
H H23D 0.904557 0.379053 0.684207 0.101000 Uiso calc U P R 0.338(6) A 2
H H23E 1.093261 0.432345 0.654939 0.101000 Uiso calc U P R 0.338(6) A 2
H H23F 0.999642 0.320069 0.636638 0.101000 Uiso calc U P R 0.338(6) A 2
C C24A 0.862(4) 0.4539(19) 0.5622(6) 0.082(7) Uani d U P D 0.338(6) A 2
H H24D 0.905912 0.383890 0.550250 0.124000 Uiso calc U P R 0.338(6) A 2
H H24E 0.975564 0.505320 0.558331 0.124000 Uiso calc U P R 0.338(6) A 2
H H24F 0.737732 0.477510 0.542499 0.124000 Uiso calc U P R 0.338(6) A 2
C C25A 0.531(3) 0.3673(13) 0.6718(5) 0.078(5) Uani d U P D 0.338(6) A 2
H H25D 0.565420 0.418642 0.698589 0.118000 Uiso calc U P R 0.338(6) A 2
H H25E 0.608327 0.300910 0.678224 0.118000 Uiso calc U P R 0.338(6) A 2
H H25F 0.380242 0.352782 0.671010 0.118000 Uiso calc U P R 0.338(6) A 2
C C26A 0.502(2) 0.3381(11) 0.5782(6) 0.061(4) Uani d U P D 0.338(6) A 2
H H26D 0.367116 0.308556 0.587735 0.092000 Uiso calc U P R 0.338(6) A 2
H H26E 0.601140 0.279876 0.572521 0.092000 Uiso calc U P R 0.338(6) A 2
H H26F 0.483303 0.379860 0.547190 0.092000 Uiso calc U P R 0.338(6) A 2
C C31A 0.438(2) 0.7646(13) 0.5853(5) 0.034(4) Uani d U P D 0.338(6) A 2
C C32A 0.236(2) 0.7255(15) 0.5788(6) 0.042(4) Uani d U P D 0.338(6) A 2
H H32A 0.186919 0.675146 0.602359 0.050000 Uiso calc U P R 0.338(6) A 2
C C33A 0.102(3) 0.7564(19) 0.5395(9) 0.053(6) Uani d U P D 0.338(6) A 2
H H33A -0.032207 0.724650 0.534835 0.064000 Uiso calc U P R 0.338(6) A 2
C C34A 0.170(4) 0.835(4) 0.5068(13) 0.047(6) Uani d U P D 0.338(6) A 2
C C35A 0.376(3) 0.869(2) 0.5115(9) 0.052(5) Uani d U P D 0.338(6) A 2
H H35A 0.427829 0.917361 0.487171 0.063000 Uiso calc U P R 0.338(6) A 2
C C36A 0.509(3) 0.8353(14) 0.5504(7) 0.044(4) Uani d U P D 0.338(6) A 2
H H36A 0.649497 0.860791 0.552873 0.052000 Uiso calc U P R 0.338(6) A 2
C C37A 0.030(3) 0.8662(15) 0.4638(6) 0.068(5) Uani d U P D 0.338(6) A 2
O O3A -0.130(3) 0.8296(18) 0.4534(6) 0.118(6) Uani d U P D 0.338(6) A 2
O O4A 0.105(3) 0.9446(15) 0.4356(8) 0.138(7) Uani d U P D 0.338(6) A 2
C C38A -0.095(4) 0.965(2) 0.4022(8) 0.120(8) Uani d U P D 0.338(6) A 2
H H38D -0.067996 1.022835 0.378268 0.179000 Uiso calc U P R 0.338(6) A 2
H H38E -0.133245 0.900351 0.383586 0.179000 Uiso calc U P R 0.338(6) A 2
H H38F -0.210883 0.985994 0.423550 0.179000 Uiso calc U P R 0.338(6) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.501(9) ?
C1 C3 . 1.509(10) ?
C1 C11 . 1.517(9) ?
C1 H1 . 1.000000 ?
C2 C31 . 1.529(9) ?
C2 B1 . 1.579(10) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C11 C16 . 1.376(11) ?
C11 C12 . 1.379(10) ?
C12 C13 . 1.413(10) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.394(10) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.366(10) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.357(9) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
B1 O2 . 1.264(11) ?
B1 O1 . 1.396(11) ?
O1 C21 . 1.493(10) ?
O2 C22 . 1.497(10) ?
C21 C22 . 1.473(11) ?
C21 C24 . 1.500(10) ?
C21 C23 . 1.531(12) ?
C22 C25 . 1.485(10) ?
C22 C26 . 1.603(12) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C31 C36 . 1.367(11) ?
C31 C32 . 1.389(9) ?
C32 C33 . 1.396(9) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.408(10) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.384(10) ?
C34 C37 . 1.480(9) ?
C35 C36 . 1.391(10) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 O3 . 1.188(8) ?
C37 O4 . 1.371(8) ?
O4 C38 . 1.458(8) ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C1A C3A . 1.510(14) ?
C1A C11A . 1.521(13) ?
C1A C2A . 1.574(11) ?
C1A H1A . 1.000000 ?
C2A C31A . 1.514(13) ?
C2A B1A . 1.594(13) ?
C2A H2A . 1.000000 ?
C3A H311 . 0.980000 ?
C3A H312 . 0.980000 ?
C3A H313 . 0.980000 ?
C11A C16A . 1.376(16) ?
C11A C12A . 1.382(13) ?
C12A C13A . 1.377(13) ?
C12A H12A . 0.950000 ?
C13A C14A . 1.382(14) ?
C13A H13A . 0.950000 ?
C14A C15A . 1.388(13) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.392(13) ?
C15A H15A . 0.950000 ?
C16A H16A . 0.950000 ?
B1A O2A . 1.330(16) ?
B1A O1A . 1.361(15) ?
O1A C21A . 1.480(14) ?
O2A C22A . 1.527(13) ?
C21A C22A . 1.460(14) ?
C21A C24A . 1.496(14) ?
C21A C23A . 1.514(13) ?
C22A C25A . 1.501(12) ?
C22A C26A . 1.585(12) ?
C23A H23D . 0.980000 ?
C23A H23E . 0.980000 ?
C23A H23F . 0.980000 ?
C24A H24D . 0.980000 ?
C24A H24E . 0.980000 ?
C24A H24F . 0.980000 ?
C25A H25D . 0.980000 ?
C25A H25E . 0.980000 ?
C25A H25F . 0.980000 ?
C26A H26D . 0.980000 ?
C26A H26E . 0.980000 ?
C26A H26F . 0.980000 ?
C31A C36A . 1.372(15) ?
C31A C32A . 1.387(13) ?
C32A C33A . 1.382(13) ?
C32A H32A . 0.950000 ?
C33A C34A . 1.396(13) ?
C33A H33A . 0.950000 ?
C34A C35A . 1.385(13) ?
C34A C37A . 1.477(15) ?
C35A C36A . 1.385(13) ?
C35A H35A . 0.950000 ?
C36A H36A . 0.950000 ?
C37A O3A . 1.149(16) ?
C37A O4A . 1.333(16) ?
O4A C38A . 1.555(17) ?
C38A H38D . 0.980000 ?
C38A H38E . 0.980000 ?
C38A H38F . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C3 . . 114.1(8) ?
C2 C1 C11 . . 114.1(6) ?
C3 C1 C11 . . 110.2(8) ?
C2 C1 H1 . . 105.900000 ?
C3 C1 H1 . . 105.900000 ?
C11 C1 H1 . . 105.900000 ?
C1 C2 C31 . . 114.0(6) ?
C1 C2 B1 . . 110.6(6) ?
C31 C2 B1 . . 110.3(6) ?
C1 C2 H2 . . 107.200000 ?
C31 C2 H2 . . 107.200000 ?
B1 C2 H2 . . 107.200000 ?
C1 C3 H3A . . 109.500000 ?
C1 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C1 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C16 C11 C12 . . 119.3(7) ?
C16 C11 C1 . . 118.6(8) ?
C12 C11 C1 . . 122.1(8) ?
C11 C12 C13 . . 120.2(9) ?
C11 C12 H12 . . 119.900000 ?
C13 C12 H12 . . 119.900000 ?
C14 C13 C12 . . 118.0(9) ?
C14 C13 H13 . . 121.000000 ?
C12 C13 H13 . . 121.000000 ?
C15 C14 C13 . . 120.6(9) ?
C15 C14 H14 . . 119.700000 ?
C13 C14 H14 . . 119.700000 ?
C16 C15 C14 . . 120.4(9) ?
C16 C15 H15 . . 119.800000 ?
C14 C15 H15 . . 119.800000 ?
C15 C16 C11 . . 121.3(9) ?
C15 C16 H16 . . 119.300000 ?
C11 C16 H16 . . 119.300000 ?
O2 B1 O1 . . 111.2(8) ?
O2 B1 C2 . . 124.0(9) ?
O1 B1 C2 . . 123.1(9) ?
B1 O1 C21 . . 105.4(7) ?
B1 O2 C22 . . 109.6(8) ?
C22 C21 O1 . . 100.1(7) ?
C22 C21 C24 . . 115.7(9) ?
O1 C21 C24 . . 110.1(9) ?
C22 C21 C23 . . 109.0(10) ?
O1 C21 C23 . . 110.7(8) ?
C24 C21 C23 . . 110.8(9) ?
C21 C22 C25 . . 119.8(9) ?
C21 C22 O2 . . 102.1(7) ?
C25 C22 O2 . . 105.4(8) ?
C21 C22 C26 . . 107.7(9) ?
C25 C22 C26 . . 112.8(10) ?
O2 C22 C26 . . 107.8(8) ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C21 C24 H24A . . 109.500000 ?
C21 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C21 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C22 C25 H25A . . 109.500000 ?
C22 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C22 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 H26A . . 109.500000 ?
C22 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C22 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C36 C31 C32 . . 118.1(7) ?
C36 C31 C2 . . 123.3(8) ?
C32 C31 C2 . . 118.5(8) ?
C31 C32 C33 . . 120.5(8) ?
C31 C32 H32 . . 119.700000 ?
C33 C32 H32 . . 119.700000 ?
C32 C33 C34 . . 121.0(8) ?
C32 C33 H33 . . 119.500000 ?
C34 C33 H33 . . 119.500000 ?
C35 C34 C33 . . 117.5(7) ?
C35 C34 C37 . . 121.3(8) ?
C33 C34 C37 . . 121.3(8) ?
C34 C35 C36 . . 120.6(8) ?
C34 C35 H35 . . 119.700000 ?
C36 C35 H35 . . 119.700000 ?
C31 C36 C35 . . 122.3(8) ?
C31 C36 H36 . . 118.900000 ?
C35 C36 H36 . . 118.900000 ?
O3 C37 O4 . . 123.5(6) ?
O3 C37 C34 . . 124.5(7) ?
O4 C37 C34 . . 112.1(7) ?
C37 O4 C38 . . 117.8(6) ?
O4 C38 H38A . . 109.500000 ?
O4 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
O4 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
C3A C1A C11A . . 110.1(13) ?
C3A C1A C2A . . 110.4(13) ?
C11A C1A C2A . . 113.1(9) ?
C3A C1A H1A . . 107.700000 ?
C11A C1A H1A . . 107.700000 ?
C2A C1A H1A . . 107.700000 ?
C31A C2A C1A . . 113.4(9) ?
C31A C2A B1A . . 107.4(10) ?
C1A C2A B1A . . 110.0(10) ?
C31A C2A H2A . . 108.600000 ?
C1A C2A H2A . . 108.600000 ?
B1A C2A H2A . . 108.600000 ?
C1A C3A H311 . . 109.500000 ?
C1A C3A H312 . . 109.500000 ?
H311 C3A H312 . . 109.500000 ?
C1A C3A H313 . . 109.500000 ?
H311 C3A H313 . . 109.500000 ?
H312 C3A H313 . . 109.500000 ?
C16A C11A C12A . . 116.2(11) ?
C16A C11A C1A . . 124.1(12) ?
C12A C11A C1A . . 119.6(12) ?
C13A C12A C11A . . 122.9(13) ?
C13A C12A H12A . . 118.500000 ?
C11A C12A H12A . . 118.500000 ?
C12A C13A C14A . . 120.2(15) ?
C12A C13A H13A . . 119.900000 ?
C14A C13A H13A . . 119.900000 ?
C13A C14A C15A . . 118.0(15) ?
C13A C14A H14A . . 121.000000 ?
C15A C14A H14A . . 121.000000 ?
C14A C15A C16A . . 120.3(14) ?
C14A C15A H15A . . 119.800000 ?
C16A C15A H15A . . 119.800000 ?
C11A C16A C15A . . 122.2(13) ?
C11A C16A H16A . . 118.900000 ?
C15A C16A H16A . . 118.900000 ?
O2A B1A O1A . . 109.6(11) ?
O2A B1A C2A . . 132.4(14) ?
O1A B1A C2A . . 115.0(12) ?
B1A O1A C21A . . 107.7(10) ?
B1A O2A C22A . . 108.6(11) ?
C22A C21A O1A . . 101.7(10) ?
C22A C21A C24A . . 110.8(13) ?
O1A C21A C24A . . 103.0(13) ?
C22A C21A C23A . . 114.3(13) ?
O1A C21A C23A . . 108.4(11) ?
C24A C21A C23A . . 116.8(14) ?
C21A C22A C25A . . 117.9(12) ?
C21A C22A O2A . . 101.8(10) ?
C25A C22A O2A . . 109.1(11) ?
C21A C22A C26A . . 115.0(10) ?
C25A C22A C26A . . 109.0(11) ?
O2A C22A C26A . . 102.5(10) ?
C21A C23A H23D . . 109.500000 ?
C21A C23A H23E . . 109.500000 ?
H23D C23A H23E . . 109.500000 ?
C21A C23A H23F . . 109.500000 ?
H23D C23A H23F . . 109.500000 ?
H23E C23A H23F . . 109.500000 ?
C21A C24A H24D . . 109.500000 ?
C21A C24A H24E . . 109.500000 ?
H24D C24A H24E . . 109.500000 ?
C21A C24A H24F . . 109.500000 ?
H24D C24A H24F . . 109.500000 ?
H24E C24A H24F . . 109.500000 ?
C22A C25A H25D . . 109.500000 ?
C22A C25A H25E . . 109.500000 ?
H25D C25A H25E . . 109.500000 ?
C22A C25A H25F . . 109.500000 ?
H25D C25A H25F . . 109.500000 ?
H25E C25A H25F . . 109.500000 ?
C22A C26A H26D . . 109.500000 ?
C22A C26A H26E . . 109.500000 ?
H26D C26A H26E . . 109.500000 ?
C22A C26A H26F . . 109.500000 ?
H26D C26A H26F . . 109.500000 ?
H26E C26A H26F . . 109.500000 ?
C36A C31A C32A . . 118.1(12) ?
C36A C31A C2A . . 124.0(13) ?
C32A C31A C2A . . 117.8(13) ?
C33A C32A C31A . . 123.1(14) ?
C33A C32A H32A . . 118.500000 ?
C31A C32A H32A . . 118.500000 ?
C32A C33A C34A . . 118.3(15) ?
C32A C33A H33A . . 120.900000 ?
C34A C33A H33A . . 120.900000 ?
C35A C34A C33A . . 118.3(14) ?
C35A C34A C37A . . 122.4(16) ?
C33A C34A C37A . . 118.5(16) ?
C34A C35A C36A . . 122.1(16) ?
C34A C35A H35A . . 118.900000 ?
C36A C35A H35A . . 118.900000 ?
C31A C36A C35A . . 119.7(15) ?
C31A C36A H36A . . 120.100000 ?
C35A C36A H36A . . 120.100000 ?
O3A C37A O4A . . 119.5(16) ?
O3A C37A C34A . . 126.3(16) ?
O4A C37A C34A . . 114.3(15) ?
C37A O4A C38A . . 98.2(15) ?
O4A C38A H38D . . 109.500000 ?
O4A C38A H38E . . 109.500000 ?
H38D C38A H38E . . 109.500000 ?
O4A C38A H38F . . 109.500000 ?
H38D C38A H38F . . 109.500000 ?
H38E C38A H38F . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C3 C1 C2 C31 . . . . -179.3(9) ?
C11 C1 C2 C31 . . . . 52.8(10) ?
C3 C1 C2 B1 . . . . -54.4(11) ?
C11 C1 C2 B1 . . . . 177.7(8) ?
C2 C1 C11 C16 . . . . -125.3(9) ?
C3 C1 C11 C16 . . . . 104.8(11) ?
C2 C1 C11 C12 . . . . 57.0(11) ?
C3 C1 C11 C12 . . . . -72.9(12) ?
C16 C11 C12 C13 . . . . 0.3(15) ?
C1 C11 C12 C13 . . . . 178.0(9) ?
C11 C12 C13 C14 . . . . -2.8(18) ?
C12 C13 C14 C15 . . . . 3.(2) ?
C13 C14 C15 C16 . . . . 0.(2) ?
C14 C15 C16 C11 . . . . -2.4(18) ?
C12 C11 C16 C15 . . . . 2.4(15) ?
C1 C11 C16 C15 . . . . -175.4(9) ?
C1 C2 B1 O2 . . . . 140.8(10) ?
C31 C2 B1 O2 . . . . -92.2(12) ?
C1 C2 B1 O1 . . . . -55.4(12) ?
C31 C2 B1 O1 . . . . 71.7(11) ?
O2 B1 O1 C21 . . . . -20.2(12) ?
C2 B1 O1 C21 . . . . 174.1(8) ?
O1 B1 O2 C22 . . . . -0.9(12) ?
C2 B1 O2 C22 . . . . 164.6(9) ?
B1 O1 C21 C22 . . . . 31.9(11) ?
B1 O1 C21 C24 . . . . 154.2(9) ?
B1 O1 C21 C23 . . . . -83.0(11) ?
O1 C21 C22 C25 . . . . -146.8(9) ?
C24 C21 C22 C25 . . . . 95.0(13) ?
C23 C21 C22 C25 . . . . -30.7(12) ?
O1 C21 C22 O2 . . . . -31.0(10) ?
C24 C21 C22 O2 . . . . -149.2(10) ?
C23 C21 C22 O2 . . . . 85.2(9) ?
O1 C21 C22 C26 . . . . 82.4(9) ?
C24 C21 C22 C26 . . . . -35.8(12) ?
C23 C21 C22 C26 . . . . -161.4(9) ?
B1 O2 C22 C21 . . . . 21.7(11) ?
B1 O2 C22 C25 . . . . 147.5(10) ?
B1 O2 C22 C26 . . . . -91.7(11) ?
C1 C2 C31 C36 . . . . 41.4(11) ?
B1 C2 C31 C36 . . . . -83.7(10) ?
C1 C2 C31 C32 . . . . -139.0(8) ?
B1 C2 C31 C32 . . . . 95.9(10) ?
C36 C31 C32 C33 . . . . -0.2(14) ?
C2 C31 C32 C33 . . . . -179.7(9) ?
C31 C32 C33 C34 . . . . 2.(2) ?
C32 C33 C34 C35 . . . . -2.(3) ?
C32 C33 C34 C37 . . . . 179.3(15) ?
C33 C34 C35 C36 . . . . 1.(3) ?
C37 C34 C35 C36 . . . . 179.8(15) ?
C32 C31 C36 C35 . . . . -0.8(15) ?
C2 C31 C36 C35 . . . . 178.7(10) ?
C34 C35 C36 C31 . . . . 0.(2) ?
C35 C34 C37 O3 . . . . 13.(3) ?
C33 C34 C37 O3 . . . . -167.8(15) ?
C35 C34 C37 O4 . . . . -167.9(17) ?
C33 C34 C37 O4 . . . . 11.(2) ?
O3 C37 O4 C38 . . . . 3.5(10) ?
C34 C37 O4 C38 . . . . -175.3(12) ?
C3A C1A C2A C31A . . . . -178.5(15) ?
C11A C1A C2A C31A . . . . -54.6(14) ?
C3A C1A C2A B1A . . . . 61.2(16) ?
C11A C1A C2A B1A . . . . -174.9(11) ?
C3A C1A C11A C16A . . . . 76.(2) ?
C2A C1A C11A C16A . . . . -48.(2) ?
C3A C1A C11A C12A . . . . -99.(2) ?
C2A C1A C11A C12A . . . . 136.8(15) ?
C16A C11A C12A C13A . . . . -3.(3) ?
C1A C11A C12A C13A . . . . 173.(2) ?
C11A C12A C13A C14A . . . . 6.(4) ?
C12A C13A C14A C15A . . . . -4.(4) ?
C13A C14A C15A C16A . . . . -1.(4) ?
C12A C11A C16A C15A . . . . -1.(3) ?
C1A C11A C16A C15A . . . . -176.8(17) ?
C14A C15A C16A C11A . . . . 3.(3) ?
C31A C2A B1A O2A . . . . -59.(2) ?
C1A C2A B1A O2A . . . . 65.(2) ?
C31A C2A B1A O1A . . . . 142.6(14) ?
C1A C2A B1A O1A . . . . -93.5(16) ?
O2A B1A O1A C21A . . . . 21.5(19) ?
C2A B1A O1A C21A . . . . -175.6(12) ?
O1A B1A O2A C22A . . . . -1.7(19) ?
C2A B1A O2A C22A . . . . -160.6(15) ?
B1A O1A C21A C22A . . . . -32.3(15) ?
B1A O1A C21A C24A . . . . 82.5(17) ?
B1A O1A C21A C23A . . . . -153.2(15) ?
O1A C21A C22A C25A . . . . -90.3(14) ?
C24A C21A C22A C25A . . . . 160.8(14) ?
C23A C21A C22A C25A . . . . 26.3(17) ?
O1A C21A C22A O2A . . . . 29.0(12) ?
C24A C21A C22A O2A . . . . -80.0(15) ?
C23A C21A C22A O2A . . . . 145.5(12) ?
O1A C21A C22A C26A . . . . 138.9(11) ?
C24A C21A C22A C26A . . . . 29.9(17) ?
C23A C21A C22A C26A . . . . -104.6(14) ?
B1A O2A C22A C21A . . . . -18.5(15) ?
B1A O2A C22A C25A . . . . 106.9(15) ?
B1A O2A C22A C26A . . . . -137.7(14) ?
C1A C2A C31A C36A . . . . 126.1(17) ?
B1A C2A C31A C36A . . . . -112.1(19) ?
C1A C2A C31A C32A . . . . -58.0(17) ?
B1A C2A C31A C32A . . . . 63.7(18) ?
C36A C31A C32A C33A . . . . -2.(3) ?
C2A C31A C32A C33A . . . . -178.(2) ?
C31A C32A C33A C34A . . . . -4.(4) ?
C32A C33A C34A C35A . . . . 8.(6) ?
C32A C33A C34A C37A . . . . 178.(3) ?
C33A C34A C35A C36A . . . . -7.(7) ?
C37A C34A C35A C36A . . . . -176.(3) ?
C32A C31A C36A C35A . . . . 3.(3) ?
C2A C31A C36A C35A . . . . 179.(2) ?
C34A C35A C36A C31A . . . . 1.(5) ?
C35A C34A C37A O3A . . . . 168.(4) ?
C33A C34A C37A O3A . . . . -2.(6) ?
C35A C34A C37A O4A . . . . -13.(6) ?
C33A C34A C37A O4A . . . . 178.(3) ?
O3A C37A O4A C38A . . . . 9.(3) ?
C34A C37A O4A C38A . . . . -171.(3) ?


# start Validation Reply Form
_vrf_PLAT088_stu10009_3bm        
;
PROBLEM:  Poor Data / Parameter Ratio .................... 7.15 Note
RESPONSE: The entire molecule was found disordered over two positions in 
the asymmetric unit. Several restraints (SADI, SAME, ISOR and SIMU) were 
used in order to improve refinement stability. Furthermore, this structure
contains only light atoms in the molecular formula.
;
####################################################################### 
# 
# 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_stu10509_5aa
_database_code_depnum_ccdc_archive 'CCDC 2293541'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2021.4-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H31 B O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         362.30

_chemical_melting_point          ?

_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                   12.9545(5)
_cell_length_b                   20.8834(8)
_cell_length_c                   16.8105(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.893(2)
_cell_angle_gamma                90
_cell_volume                     4248.8(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      3.5213
_cell_measurement_theta_max      66.7104
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.192
_exptl_crystal_size_mid          0.158
_exptl_crystal_size_min          0.111
_exptl_crystal_density_diffrn    1.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568

_exptl_absorpt_coefficient_mu    0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_T_max  0.94

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            86706
_diffrn_reflns_av_R_equivalents  0.0847
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_theta_min         3.52
_diffrn_reflns_theta_max         66.78
_diffrn_reflns_theta_full        66.78
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       20

_refine_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_number_total             7501
_reflns_number_gt                5725
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0429
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.1063
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_refine_ls_number_reflns         7501
_refine_ls_number_parameters     497
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0424P)²+1.9030P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.201
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1A 0.07081(14) 0.34532(8) 0.40331(11) 0.0176(4) Uani d . . . 1 . .
O O1A -0.01966(8) 0.32899(5) 0.42348(6) 0.0212(2) Uani d . . . 1 . .
O O2A 0.16045(8) 0.36178(5) 0.47288(6) 0.0215(2) Uani d . . . 1 . .
C C1A 0.15111(13) 0.39544(7) 0.29747(9) 0.0195(3) Uani d . . . 1 . .
H H1A 0.227179 0.386924 0.339054 0.023000 Uiso calc U . R 1 . .
C C2A 0.07340(12) 0.34338(7) 0.31051(9) 0.0180(3) Uani d . . . 1 . .
H H2A -0.002998 0.353006 0.270278 0.022000 Uiso calc U . R 1 . .
C C3A 0.11617(15) 0.46218(8) 0.31694(11) 0.0280(4) Uani d . . . 1 . .
H H3A1 0.163491 0.494694 0.305328 0.042000 Uiso calc U . R 1 . .
H H3A2 0.123677 0.464377 0.376985 0.042000 Uiso calc U . R 1 . .
H H3A3 0.039034 0.470039 0.280924 0.042000 Uiso calc U . R 1 . .
C C11A 0.15653(13) 0.39410(7) 0.20851(10) 0.0214(3) Uani d . . . 1 . .
C C12A 0.06388(15) 0.40811(8) 0.13675(10) 0.0275(4) Uani d . . . 1 . .
H H12A -0.004723 0.417074 0.142988 0.033000 Uiso calc U . R 1 . .
C C13A 0.07117(16) 0.40905(9) 0.05606(11) 0.0358(5) Uani d . . . 1 . .
H H13A 0.007650 0.418867 0.007731 0.043000 Uiso calc U . R 1 . .
C C14A 0.17042(17) 0.39576(9) 0.04589(11) 0.0373(5) Uani d . . . 1 . .
H H14A 0.175270 0.396626 -0.009167 0.045000 Uiso calc U . R 1 . .
C C15A 0.26220(16) 0.38127(8) 0.11626(11) 0.0329(4) Uani d . . . 1 . .
H H15A 0.330303 0.371697 0.109512 0.040000 Uiso calc U . R 1 . .
C C16A 0.25563(14) 0.38057(8) 0.19709(11) 0.0255(4) Uani d . . . 1 . .
H H16A 0.319547 0.370741 0.245098 0.031000 Uiso calc U . R 1 . .
C C21A 0.00703(13) 0.34345(8) 0.51411(9) 0.0207(3) Uani d . . . 1 . .
C C22A 0.13589(13) 0.34527(8) 0.54881(10) 0.0220(3) Uani d . . . 1 . .
C C23A -0.04637(14) 0.40786(8) 0.51740(11) 0.0303(4) Uani d . . . 1 . .
H H23A -0.014747 0.440681 0.491184 0.045000 Uiso calc U . R 1 . .
H H23B -0.032539 0.419364 0.576834 0.045000 Uiso calc U . R 1 . .
H H23C -0.126180 0.405006 0.486295 0.045000 Uiso calc U . R 1 . .
C C24A -0.04276(14) 0.29173(8) 0.55261(11) 0.0280(4) Uani d . . . 1 . .
H H24A -0.123546 0.294308 0.527996 0.042000 Uiso calc U . R 1 . .
H H24B -0.018297 0.297844 0.614381 0.042000 Uiso calc U . R 1 . .
H H24C -0.018630 0.249599 0.540327 0.042000 Uiso calc U . R 1 . .
C C25A 0.18695(15) 0.39552(9) 0.61603(11) 0.0333(4) Uani d . . . 1 . .
H H25A 0.267643 0.393186 0.634290 0.050000 Uiso calc U . R 1 . .
H H25B 0.164375 0.387907 0.665005 0.050000 Uiso calc U . R 1 . .
H H25C 0.161966 0.438070 0.592395 0.050000 Uiso calc U . R 1 . .
C C26A 0.18887(14) 0.28023(9) 0.57785(11) 0.0327(4) Uani d . . . 1 . .
H H26A 0.154292 0.248250 0.533694 0.049000 Uiso calc U . R 1 . .
H H26B 0.178371 0.267867 0.630690 0.049000 Uiso calc U . R 1 . .
H H26C 0.268066 0.282677 0.587855 0.049000 Uiso calc U . R 1 . .
C C31A 0.10392(12) 0.27561(7) 0.28894(9) 0.0188(3) Uani d . . . 1 . .
H H31A 0.099100 0.276385 0.228237 0.023000 Uiso calc U . R 1 . .
C C32A 0.02760(13) 0.22105(7) 0.29742(10) 0.0210(3) Uani d . . . 1 . .
H H32A 0.003505 0.228529 0.346304 0.025000 Uiso calc U . R 1 . .
H H32B -0.038382 0.216759 0.244887 0.025000 Uiso calc U . R 1 . .
C C33A 0.10071(13) 0.16250(7) 0.31168(9) 0.0198(3) Uani d . . . 1 . .
C C34A 0.07232(15) 0.09802(8) 0.30413(10) 0.0255(4) Uani d . . . 1 . .
H H34A -0.003027 0.085386 0.285583 0.031000 Uiso calc U . R 1 . .
C C35A 0.15562(15) 0.05227(8) 0.32407(10) 0.0288(4) Uani d . . . 1 . .
H H35A 0.137024 0.008072 0.318995 0.035000 Uiso calc U . R 1 . .
C C36A 0.26591(15) 0.07066(8) 0.35138(10) 0.0279(4) Uani d . . . 1 . .
H H36A 0.322042 0.038888 0.365087 0.033000 Uiso calc U . R 1 . .
C C37A 0.29484(14) 0.13490(8) 0.35881(10) 0.0251(4) Uani d . . . 1 . .
H H37A 0.370266 0.147366 0.377403 0.030000 Uiso calc U . R 1 . .
C C38A 0.21152(13) 0.18084(7) 0.33857(9) 0.0205(3) Uani d . . . 1 . .
C C39A 0.22135(13) 0.25280(7) 0.34308(10) 0.0211(3) Uani d . . . 1 . .
H H39A 0.276271 0.268042 0.318844 0.025000 Uiso calc U . R 1 . .
H H39B 0.242926 0.268063 0.402553 0.025000 Uiso calc U . R 1 . .
B B1B 0.58389(15) 0.34694(8) 0.39002(11) 0.0184(4) Uani d . . . 1 . .
O O1B 0.48767(8) 0.34461(5) 0.40621(6) 0.0198(2) Uani d . . . 1 . .
O O2B 0.67589(8) 0.35395(5) 0.46219(6) 0.0206(2) Uani d . . . 1 . .
C C1B 0.67193(13) 0.38865(7) 0.28271(10) 0.0210(3) Uani d . . . 1 . .
H H1B 0.747926 0.374662 0.319200 0.025000 Uiso calc U . R 1 . .
C C2B 0.58847(13) 0.34111(7) 0.29753(9) 0.0187(3) Uani d . . . 1 . .
H H2B 0.513505 0.352368 0.256187 0.022000 Uiso calc U . R 1 . .
C C3B 0.65506(16) 0.45679(8) 0.30925(11) 0.0318(4) Uani d . . . 1 . .
H H3B1 0.702899 0.486314 0.292953 0.048000 Uiso calc U . R 1 . .
H H3B2 0.673782 0.458362 0.371076 0.048000 Uiso calc U . R 1 . .
H H3B3 0.577688 0.469330 0.280708 0.048000 Uiso calc U . R 1 . .
C C11B 0.66564(13) 0.38779(7) 0.19059(10) 0.0213(3) Uani d . . . 1 . .
C C12B 0.57559(14) 0.41334(8) 0.12526(10) 0.0253(4) Uani d . . . 1 . .
H H12B 0.515281 0.430437 0.137970 0.030000 Uiso calc U . R 1 . .
C C13B 0.57243(16) 0.41427(8) 0.04178(11) 0.0339(4) Uani d . . . 1 . .
H H13B 0.510143 0.431885 -0.001866 0.041000 Uiso calc U . R 1 . .
C C14B 0.65926(17) 0.38974(9) 0.02180(11) 0.0386(5) Uani d . . . 1 . .
H H14B 0.657649 0.391162 -0.035115 0.046000 Uiso calc U . R 1 . .
C C15B 0.74843(17) 0.36314(10) 0.08556(12) 0.0394(5) Uani d . . . 1 . .
H H15B 0.808003 0.345509 0.072361 0.047000 Uiso calc U . R 1 . .
C C16B 0.75118(14) 0.36210(9) 0.16904(11) 0.0302(4) Uani d . . . 1 . .
H H16B 0.812796 0.343448 0.212222 0.036000 Uiso calc U . R 1 . .
C C21B 0.51848(13) 0.33970(8) 0.49901(9) 0.0208(3) Uani d . . . 1 . .
C C22B 0.63677(13) 0.36933(8) 0.53185(10) 0.0225(4) Uani d . . . 1 . .
C C23B 0.51680(14) 0.26886(8) 0.51918(11) 0.0286(4) Uani d . . . 1 . .
H H23D 0.443996 0.250990 0.486577 0.043000 Uiso calc U . R 1 . .
H H23E 0.531816 0.263402 0.580192 0.043000 Uiso calc U . R 1 . .
H H23F 0.573504 0.246491 0.503782 0.043000 Uiso calc U . R 1 . .
C C24B 0.43456(14) 0.37577(9) 0.52535(11) 0.0285(4) Uani d . . . 1 . .
H H24D 0.426662 0.419397 0.502461 0.043000 Uiso calc U . R 1 . .
H H24E 0.459533 0.377521 0.587629 0.043000 Uiso calc U . R 1 . .
H H24F 0.363139 0.353773 0.503033 0.043000 Uiso calc U . R 1 . .
C C25B 0.71543(14) 0.34056(10) 0.61380(10) 0.0315(4) Uani d . . . 1 . .
H H25D 0.723649 0.294619 0.605723 0.047000 Uiso calc U . R 1 . .
H H25E 0.685879 0.346932 0.659375 0.047000 Uiso calc U . R 1 . .
H H25F 0.787633 0.361508 0.629303 0.047000 Uiso calc U . R 1 . .
C C26B 0.63587(15) 0.44199(8) 0.53782(11) 0.0307(4) Uani d . . . 1 . .
H H26D 0.709571 0.458665 0.545648 0.046000 Uiso calc U . R 1 . .
H H26E 0.615358 0.454585 0.586361 0.046000 Uiso calc U . R 1 . .
H H26F 0.582118 0.459540 0.485291 0.046000 Uiso calc U . R 1 . .
C C31B 0.61337(12) 0.27179(7) 0.27805(9) 0.0187(3) Uani d . . . 1 . .
H H31B 0.616375 0.271835 0.219427 0.022000 Uiso calc U . R 1 . .
C C32B 0.52715(13) 0.22107(7) 0.27894(10) 0.0210(3) Uani d . . . 1 . .
H H32C 0.498684 0.229404 0.325348 0.025000 Uiso calc U . R 1 . .
H H32D 0.464409 0.220078 0.223928 0.025000 Uiso calc U . R 1 . .
C C33B 0.59207(13) 0.15950(7) 0.29388(9) 0.0203(3) Uani d . . . 1 . .
C C34B 0.55574(15) 0.09653(8) 0.27898(10) 0.0262(4) Uani d . . . 1 . .
H H34B 0.478980 0.087204 0.255601 0.031000 Uiso calc U . R 1 . .
C C35B 0.63311(15) 0.04730(8) 0.29871(11) 0.0302(4) Uani d . . . 1 . .
H H35B 0.608727 0.004160 0.288335 0.036000 Uiso calc U . R 1 . .
C C36B 0.74533(15) 0.06031(8) 0.33332(10) 0.0291(4) Uani d . . . 1 . .
H H36B 0.797231 0.026188 0.346687 0.035000 Uiso calc U . R 1 . .
C C37B 0.78195(14) 0.12336(8) 0.34849(10) 0.0249(4) Uani d . . . 1 . .
H H37B 0.858739 0.132523 0.372341 0.030000 Uiso calc U . R 1 . .
C C38B 0.70529(13) 0.17264(7) 0.32845(9) 0.0202(3) Uani d . . . 1 . .
C C39B 0.72433(13) 0.24375(7) 0.33841(10) 0.0226(4) Uani d . . . 1 . .
H H39C 0.786394 0.257022 0.320820 0.027000 Uiso calc U . R 1 . .
H H39D 0.739927 0.257330 0.397987 0.027000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1A O2A . 1.366(2) ?
B1A O1A . 1.374(2) ?
B1A C2A . 1.573(2) ?
O1A C21A . 1.4683(17) ?
O2A C22A . 1.4626(18) ?
C1A C11A . 1.522(2) ?
C1A C3A . 1.536(2) ?
C1A C2A . 1.550(2) ?
C1A H1A . 1.000000 ?
C2A C31A . 1.547(2) ?
C2A H2A . 1.000000 ?
C3A H3A1 . 0.980000 ?
C3A H3A2 . 0.980000 ?
C3A H3A3 . 0.980000 ?
C11A C16A . 1.393(2) ?
C11A C12A . 1.396(2) ?
C12A C13A . 1.393(2) ?
C12A H12A . 0.950000 ?
C13A C14A . 1.384(3) ?
C13A H13A . 0.950000 ?
C14A C15A . 1.379(3) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.391(2) ?
C15A H15A . 0.950000 ?
C16A H16A . 0.950000 ?
C21A C24A . 1.516(2) ?
C21A C23A . 1.523(2) ?
C21A C22A . 1.560(2) ?
C22A C25A . 1.511(2) ?
C22A C26A . 1.522(2) ?
C23A H23A . 0.980000 ?
C23A H23B . 0.980000 ?
C23A H23C . 0.980000 ?
C24A H24A . 0.980000 ?
C24A H24B . 0.980000 ?
C24A H24C . 0.980000 ?
C25A H25A . 0.980000 ?
C25A H25B . 0.980000 ?
C25A H25C . 0.980000 ?
C26A H26A . 0.980000 ?
C26A H26B . 0.980000 ?
C26A H26C . 0.980000 ?
C31A C39A . 1.543(2) ?
C31A C32A . 1.548(2) ?
C31A H31A . 1.000000 ?
C32A C33A . 1.512(2) ?
C32A H32A . 0.990000 ?
C32A H32B . 0.990000 ?
C33A C34A . 1.390(2) ?
C33A C38A . 1.396(2) ?
C34A C35A . 1.390(2) ?
C34A H34A . 0.950000 ?
C35A C36A . 1.390(3) ?
C35A H35A . 0.950000 ?
C36A C37A . 1.387(2) ?
C36A H36A . 0.950000 ?
C37A C38A . 1.393(2) ?
C37A H37A . 0.950000 ?
C38A C39A . 1.508(2) ?
C39A H39A . 0.990000 ?
C39A H39B . 0.990000 ?
B1B O1B . 1.368(2) ?
B1B O2B . 1.372(2) ?
B1B C2B . 1.582(2) ?
O1B C21B . 1.4695(18) ?
O2B C22B . 1.4679(18) ?
C1B C11B . 1.522(2) ?
C1B C3B . 1.530(2) ?
C1B C2B . 1.552(2) ?
C1B H1B . 1.000000 ?
C2B C31B . 1.544(2) ?
C2B H2B . 1.000000 ?
C3B H3B1 . 0.980000 ?
C3B H3B2 . 0.980000 ?
C3B H3B3 . 0.980000 ?
C11B C16B . 1.391(2) ?
C11B C12B . 1.392(2) ?
C12B C13B . 1.389(2) ?
C12B H12B . 0.950000 ?
C13B C14B . 1.382(3) ?
C13B H13B . 0.950000 ?
C14B C15B . 1.382(3) ?
C14B H14B . 0.950000 ?
C15B C16B . 1.391(3) ?
C15B H15B . 0.950000 ?
C16B H16B . 0.950000 ?
C21B C24B . 1.513(2) ?
C21B C23B . 1.520(2) ?
C21B C22B . 1.560(2) ?
C22B C25B . 1.515(2) ?
C22B C26B . 1.521(2) ?
C23B H23D . 0.980000 ?
C23B H23E . 0.980000 ?
C23B H23F . 0.980000 ?
C24B H24D . 0.980000 ?
C24B H24E . 0.980000 ?
C24B H24F . 0.980000 ?
C25B H25D . 0.980000 ?
C25B H25E . 0.980000 ?
C25B H25F . 0.980000 ?
C26B H26D . 0.980000 ?
C26B H26E . 0.980000 ?
C26B H26F . 0.980000 ?
C31B C32B . 1.543(2) ?
C31B C39B . 1.549(2) ?
C31B H31B . 1.000000 ?
C32B C33B . 1.508(2) ?
C32B H32C . 0.990000 ?
C32B H32D . 0.990000 ?
C33B C34B . 1.389(2) ?
C33B C38B . 1.399(2) ?
C34B C35B . 1.391(2) ?
C34B H34B . 0.950000 ?
C35B C36B . 1.387(3) ?
C35B H35B . 0.950000 ?
C36B C37B . 1.392(2) ?
C36B H36B . 0.950000 ?
C37B C38B . 1.386(2) ?
C37B H37B . 0.950000 ?
C38B C39B . 1.505(2) ?
C39B H39C . 0.990000 ?
C39B H39D . 0.990000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2A B1A O1A . . 112.99(14) ?
O2A B1A C2A . . 122.92(14) ?
O1A B1A C2A . . 124.06(14) ?
B1A O1A C21A . . 107.40(12) ?
B1A O2A C22A . . 107.75(12) ?
C11A C1A C3A . . 110.26(13) ?
C11A C1A C2A . . 112.71(12) ?
C3A C1A C2A . . 110.54(13) ?
C11A C1A H1A . . 107.700000 ?
C3A C1A H1A . . 107.700000 ?
C2A C1A H1A . . 107.700000 ?
C31A C2A C1A . . 112.06(12) ?
C31A C2A B1A . . 110.72(12) ?
C1A C2A B1A . . 111.52(12) ?
C31A C2A H2A . . 107.400000 ?
C1A C2A H2A . . 107.400000 ?
B1A C2A H2A . . 107.400000 ?
C1A C3A H3A1 . . 109.500000 ?
C1A C3A H3A2 . . 109.500000 ?
H3A1 C3A H3A2 . . 109.500000 ?
C1A C3A H3A3 . . 109.500000 ?
H3A1 C3A H3A3 . . 109.500000 ?
H3A2 C3A H3A3 . . 109.500000 ?
C16A C11A C12A . . 118.29(15) ?
C16A C11A C1A . . 120.45(14) ?
C12A C11A C1A . . 121.23(15) ?
C13A C12A C11A . . 120.57(17) ?
C13A C12A H12A . . 119.700000 ?
C11A C12A H12A . . 119.700000 ?
C14A C13A C12A . . 120.39(17) ?
C14A C13A H13A . . 119.800000 ?
C12A C13A H13A . . 119.800000 ?
C15A C14A C13A . . 119.52(17) ?
C15A C14A H14A . . 120.200000 ?
C13A C14A H14A . . 120.200000 ?
C14A C15A C16A . . 120.38(18) ?
C14A C15A H15A . . 119.800000 ?
C16A C15A H15A . . 119.800000 ?
C15A C16A C11A . . 120.85(16) ?
C15A C16A H16A . . 119.600000 ?
C11A C16A H16A . . 119.600000 ?
O1A C21A C24A . . 108.53(12) ?
O1A C21A C23A . . 106.11(12) ?
C24A C21A C23A . . 110.24(14) ?
O1A C21A C22A . . 102.57(11) ?
C24A C21A C22A . . 114.77(13) ?
C23A C21A C22A . . 113.84(13) ?
O2A C22A C25A . . 108.39(13) ?
O2A C22A C26A . . 106.07(13) ?
C25A C22A C26A . . 110.67(14) ?
O2A C22A C21A . . 102.48(11) ?
C25A C22A C21A . . 114.92(14) ?
C26A C22A C21A . . 113.47(14) ?
C21A C23A H23A . . 109.500000 ?
C21A C23A H23B . . 109.500000 ?
H23A C23A H23B . . 109.500000 ?
C21A C23A H23C . . 109.500000 ?
H23A C23A H23C . . 109.500000 ?
H23B C23A H23C . . 109.500000 ?
C21A C24A H24A . . 109.500000 ?
C21A C24A H24B . . 109.500000 ?
H24A C24A H24B . . 109.500000 ?
C21A C24A H24C . . 109.500000 ?
H24A C24A H24C . . 109.500000 ?
H24B C24A H24C . . 109.500000 ?
C22A C25A H25A . . 109.500000 ?
C22A C25A H25B . . 109.500000 ?
H25A C25A H25B . . 109.500000 ?
C22A C25A H25C . . 109.500000 ?
H25A C25A H25C . . 109.500000 ?
H25B C25A H25C . . 109.500000 ?
C22A C26A H26A . . 109.500000 ?
C22A C26A H26B . . 109.500000 ?
H26A C26A H26B . . 109.500000 ?
C22A C26A H26C . . 109.500000 ?
H26A C26A H26C . . 109.500000 ?
H26B C26A H26C . . 109.500000 ?
C39A C31A C2A . . 115.13(12) ?
C39A C31A C32A . . 104.24(12) ?
C2A C31A C32A . . 115.27(12) ?
C39A C31A H31A . . 107.200000 ?
C2A C31A H31A . . 107.200000 ?
C32A C31A H31A . . 107.200000 ?
C33A C32A C31A . . 103.02(12) ?
C33A C32A H32A . . 111.200000 ?
C31A C32A H32A . . 111.200000 ?
C33A C32A H32B . . 111.200000 ?
C31A C32A H32B . . 111.200000 ?
H32A C32A H32B . . 109.100000 ?
C34A C33A C38A . . 120.23(15) ?
C34A C33A C32A . . 129.68(15) ?
C38A C33A C32A . . 110.07(13) ?
C33A C34A C35A . . 119.12(16) ?
C33A C34A H34A . . 120.400000 ?
C35A C34A H34A . . 120.400000 ?
C36A C35A C34A . . 120.53(15) ?
C36A C35A H35A . . 119.700000 ?
C34A C35A H35A . . 119.700000 ?
C37A C36A C35A . . 120.67(16) ?
C37A C36A H36A . . 119.700000 ?
C35A C36A H36A . . 119.700000 ?
C36A C37A C38A . . 118.92(16) ?
C36A C37A H37A . . 120.500000 ?
C38A C37A H37A . . 120.500000 ?
C37A C38A C33A . . 120.53(15) ?
C37A C38A C39A . . 129.07(15) ?
C33A C38A C39A . . 110.38(13) ?
C38A C39A C31A . . 103.31(12) ?
C38A C39A H39A . . 111.100000 ?
C31A C39A H39A . . 111.100000 ?
C38A C39A H39B . . 111.100000 ?
C31A C39A H39B . . 111.100000 ?
H39A C39A H39B . . 109.100000 ?
O1B B1B O2B . . 113.18(14) ?
O1B B1B C2B . . 123.30(14) ?
O2B B1B C2B . . 123.51(14) ?
B1B O1B C21B . . 106.97(11) ?
B1B O2B C22B . . 106.90(12) ?
C11B C1B C3B . . 110.26(13) ?
C11B C1B C2B . . 111.61(12) ?
C3B C1B C2B . . 111.59(13) ?
C11B C1B H1B . . 107.700000 ?
C3B C1B H1B . . 107.700000 ?
C2B C1B H1B . . 107.700000 ?
C31B C2B C1B . . 110.83(12) ?
C31B C2B B1B . . 111.39(12) ?
C1B C2B B1B . . 112.41(12) ?
C31B C2B H2B . . 107.300000 ?
C1B C2B H2B . . 107.300000 ?
B1B C2B H2B . . 107.300000 ?
C1B C3B H3B1 . . 109.500000 ?
C1B C3B H3B2 . . 109.500000 ?
H3B1 C3B H3B2 . . 109.500000 ?
C1B C3B H3B3 . . 109.500000 ?
H3B1 C3B H3B3 . . 109.500000 ?
H3B2 C3B H3B3 . . 109.500000 ?
C16B C11B C12B . . 117.63(15) ?
C16B C11B C1B . . 120.75(15) ?
C12B C11B C1B . . 121.61(15) ?
C13B C12B C11B . . 121.11(17) ?
C13B C12B H12B . . 119.400000 ?
C11B C12B H12B . . 119.400000 ?
C14B C13B C12B . . 120.46(17) ?
C14B C13B H13B . . 119.800000 ?
C12B C13B H13B . . 119.800000 ?
C15B C14B C13B . . 119.23(17) ?
C15B C14B H14B . . 120.400000 ?
C13B C14B H14B . . 120.400000 ?
C14B C15B C16B . . 120.16(18) ?
C14B C15B H15B . . 119.900000 ?
C16B C15B H15B . . 119.900000 ?
C11B C16B C15B . . 121.38(18) ?
C11B C16B H16B . . 119.300000 ?
C15B C16B H16B . . 119.300000 ?
O1B C21B C24B . . 108.94(12) ?
O1B C21B C23B . . 106.54(12) ?
C24B C21B C23B . . 110.52(14) ?
O1B C21B C22B . . 102.04(11) ?
C24B C21B C22B . . 114.62(13) ?
C23B C21B C22B . . 113.44(13) ?
O2B C22B C25B . . 109.09(13) ?
O2B C22B C26B . . 106.49(13) ?
C25B C22B C26B . . 110.74(14) ?
O2B C22B C21B . . 101.89(11) ?
C25B C22B C21B . . 114.94(14) ?
C26B C22B C21B . . 112.93(13) ?
C21B C23B H23D . . 109.500000 ?
C21B C23B H23E . . 109.500000 ?
H23D C23B H23E . . 109.500000 ?
C21B C23B H23F . . 109.500000 ?
H23D C23B H23F . . 109.500000 ?
H23E C23B H23F . . 109.500000 ?
C21B C24B H24D . . 109.500000 ?
C21B C24B H24E . . 109.500000 ?
H24D C24B H24E . . 109.500000 ?
C21B C24B H24F . . 109.500000 ?
H24D C24B H24F . . 109.500000 ?
H24E C24B H24F . . 109.500000 ?
C22B C25B H25D . . 109.500000 ?
C22B C25B H25E . . 109.500000 ?
H25D C25B H25E . . 109.500000 ?
C22B C25B H25F . . 109.500000 ?
H25D C25B H25F . . 109.500000 ?
H25E C25B H25F . . 109.500000 ?
C22B C26B H26D . . 109.500000 ?
C22B C26B H26E . . 109.500000 ?
H26D C26B H26E . . 109.500000 ?
C22B C26B H26F . . 109.500000 ?
H26D C26B H26F . . 109.500000 ?
H26E C26B H26F . . 109.500000 ?
C32B C31B C2B . . 115.78(13) ?
C32B C31B C39B . . 103.89(12) ?
C2B C31B C39B . . 115.53(12) ?
C32B C31B H31B . . 107.000000 ?
C2B C31B H31B . . 107.000000 ?
C39B C31B H31B . . 107.000000 ?
C33B C32B C31B . . 102.96(12) ?
C33B C32B H32C . . 111.200000 ?
C31B C32B H32C . . 111.200000 ?
C33B C32B H32D . . 111.200000 ?
C31B C32B H32D . . 111.200000 ?
H32C C32B H32D . . 109.100000 ?
C34B C33B C38B . . 119.89(15) ?
C34B C33B C32B . . 130.11(15) ?
C38B C33B C32B . . 110.00(13) ?
C33B C34B C35B . . 119.20(16) ?
C33B C34B H34B . . 120.400000 ?
C35B C34B H34B . . 120.400000 ?
C36B C35B C34B . . 120.92(16) ?
C36B C35B H35B . . 119.500000 ?
C34B C35B H35B . . 119.500000 ?
C35B C36B C37B . . 120.00(16) ?
C35B C36B H36B . . 120.000000 ?
C37B C36B H36B . . 120.000000 ?
C38B C37B C36B . . 119.35(16) ?
C38B C37B H37B . . 120.300000 ?
C36B C37B H37B . . 120.300000 ?
C37B C38B C33B . . 120.65(15) ?
C37B C38B C39B . . 129.12(15) ?
C33B C38B C39B . . 110.23(13) ?
C38B C39B C31B . . 102.90(12) ?
C38B C39B H39C . . 111.200000 ?
C31B C39B H39C . . 111.200000 ?
C38B C39B H39D . . 111.200000 ?
C31B C39B H39D . . 111.200000 ?
H39C C39B H39D . . 109.100000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2A B1A O1A C21A . . . . 7.64(17) ?
C2A B1A O1A C21A . . . . -174.23(14) ?
O1A B1A O2A C22A . . . . 10.13(17) ?
C2A B1A O2A C22A . . . . -168.03(14) ?
C11A C1A C2A C31A . . . . 54.43(17) ?
C3A C1A C2A C31A . . . . 178.32(12) ?
C11A C1A C2A B1A . . . . 179.20(13) ?
C3A C1A C2A B1A . . . . -56.91(16) ?
O2A B1A C2A C31A . . . . 92.07(17) ?
O1A B1A C2A C31A . . . . -85.88(18) ?
O2A B1A C2A C1A . . . . -33.4(2) ?
O1A B1A C2A C1A . . . . 148.61(14) ?
C3A C1A C11A C16A . . . . 119.15(16) ?
C2A C1A C11A C16A . . . . -116.81(16) ?
C3A C1A C11A C12A . . . . -58.98(19) ?
C2A C1A C11A C12A . . . . 65.06(19) ?
C16A C11A C12A C13A . . . . -0.6(2) ?
C1A C11A C12A C13A . . . . 177.57(15) ?
C11A C12A C13A C14A . . . . 0.3(3) ?
C12A C13A C14A C15A . . . . 0.3(3) ?
C13A C14A C15A C16A . . . . -0.6(3) ?
C14A C15A C16A C11A . . . . 0.3(3) ?
C12A C11A C16A C15A . . . . 0.3(2) ?
C1A C11A C16A C15A . . . . -177.92(15) ?
B1A O1A C21A C24A . . . . -142.43(13) ?
B1A O1A C21A C23A . . . . 99.11(14) ?
B1A O1A C21A C22A . . . . -20.59(15) ?
B1A O2A C22A C25A . . . . -143.96(14) ?
B1A O2A C22A C26A . . . . 97.16(14) ?
B1A O2A C22A C21A . . . . -22.06(15) ?
O1A C21A C22A O2A . . . . 25.51(14) ?
C24A C21A C22A O2A . . . . 142.99(13) ?
C23A C21A C22A O2A . . . . -88.66(15) ?
O1A C21A C22A C25A . . . . 142.84(14) ?
C24A C21A C22A C25A . . . . -99.68(17) ?
C23A C21A C22A C25A . . . . 28.67(19) ?
O1A C21A C22A C26A . . . . -88.39(15) ?
C24A C21A C22A C26A . . . . 29.09(19) ?
C23A C21A C22A C26A . . . . 157.44(14) ?
C1A C2A C31A C39A . . . . 60.51(16) ?
B1A C2A C31A C39A . . . . -64.70(17) ?
C1A C2A C31A C32A . . . . -178.02(12) ?
B1A C2A C31A C32A . . . . 56.77(17) ?
C39A C31A C32A C33A . . . . -28.70(15) ?
C2A C31A C32A C33A . . . . -155.89(12) ?
C31A C32A C33A C34A . . . . -163.19(15) ?
C31A C32A C33A C38A . . . . 18.85(16) ?
C38A C33A C34A C35A . . . . 0.3(2) ?
C32A C33A C34A C35A . . . . -177.47(15) ?
C33A C34A C35A C36A . . . . 0.1(2) ?
C34A C35A C36A C37A . . . . -0.3(2) ?
C35A C36A C37A C38A . . . . 0.1(2) ?
C36A C37A C38A C33A . . . . 0.3(2) ?
C36A C37A C38A C39A . . . . 178.58(15) ?
C34A C33A C38A C37A . . . . -0.6(2) ?
C32A C33A C38A C37A . . . . 177.63(14) ?
C34A C33A C38A C39A . . . . -179.09(14) ?
C32A C33A C38A C39A . . . . -0.91(17) ?
C37A C38A C39A C31A . . . . 164.12(15) ?
C33A C38A C39A C31A . . . . -17.50(16) ?
C2A C31A C39A C38A . . . . 155.52(12) ?
C32A C31A C39A C38A . . . . 28.25(15) ?
O2B B1B O1B C21B . . . . -9.36(17) ?
C2B B1B O1B C21B . . . . 169.81(13) ?
O1B B1B O2B C22B . . . . -10.97(17) ?
C2B B1B O2B C22B . . . . 169.86(14) ?
C11B C1B C2B C31B . . . . 61.20(16) ?
C3B C1B C2B C31B . . . . -174.93(13) ?
C11B C1B C2B B1B . . . . -173.43(13) ?
C3B C1B C2B B1B . . . . -49.56(17) ?
O1B B1B C2B C31B . . . . -96.11(17) ?
O2B B1B C2B C31B . . . . 82.98(18) ?
O1B B1B C2B C1B . . . . 138.83(15) ?
O2B B1B C2B C1B . . . . -42.1(2) ?
C3B C1B C11B C16B . . . . 125.46(17) ?
C2B C1B C11B C16B . . . . -109.92(17) ?
C3B C1B C11B C12B . . . . -53.6(2) ?
C2B C1B C11B C12B . . . . 71.06(19) ?
C16B C11B C12B C13B . . . . -1.3(2) ?
C1B C11B C12B C13B . . . . 177.78(15) ?
C11B C12B C13B C14B . . . . -0.1(3) ?
C12B C13B C14B C15B . . . . 1.2(3) ?
C13B C14B C15B C16B . . . . -1.0(3) ?
C12B C11B C16B C15B . . . . 1.5(2) ?
C1B C11B C16B C15B . . . . -177.58(16) ?
C14B C15B C16B C11B . . . . -0.3(3) ?
B1B O1B C21B C24B . . . . 145.60(13) ?
B1B O1B C21B C23B . . . . -95.16(14) ?
B1B O1B C21B C22B . . . . 24.03(15) ?
B1B O2B C22B C25B . . . . 146.84(14) ?
B1B O2B C22B C26B . . . . -93.61(14) ?
B1B O2B C22B C21B . . . . 24.91(15) ?
O1B C21B C22B O2B . . . . -29.33(14) ?
C24B C21B C22B O2B . . . . -146.90(13) ?
C23B C21B C22B O2B . . . . 84.86(15) ?
O1B C21B C22B C25B . . . . -147.13(13) ?
C24B C21B C22B C25B . . . . 95.30(17) ?
C23B C21B C22B C25B . . . . -32.94(19) ?
O1B C21B C22B C26B . . . . 84.49(15) ?
C24B C21B C22B C26B . . . . -33.08(19) ?
C23B C21B C22B C26B . . . . -161.32(14) ?
C1B C2B C31B C32B . . . . -172.27(12) ?
B1B C2B C31B C32B . . . . 61.79(17) ?
C1B C2B C31B C39B . . . . 65.99(16) ?
B1B C2B C31B C39B . . . . -59.95(17) ?
C2B C31B C32B C33B . . . . -157.96(12) ?
C39B C31B C32B C33B . . . . -30.19(15) ?
C31B C32B C33B C34B . . . . -160.71(16) ?
C31B C32B C33B C38B . . . . 19.62(16) ?
C38B C33B C34B C35B . . . . -0.1(2) ?
C32B C33B C34B C35B . . . . -179.75(16) ?
C33B C34B C35B C36B . . . . 0.4(2) ?
C34B C35B C36B C37B . . . . -0.2(3) ?
C35B C36B C37B C38B . . . . -0.2(2) ?
C36B C37B C38B C33B . . . . 0.5(2) ?
C36B C37B C38B C39B . . . . -179.67(15) ?
C34B C33B C38B C37B . . . . -0.3(2) ?
C32B C33B C38B C37B . . . . 179.40(14) ?
C34B C33B C38B C39B . . . . 179.79(14) ?
C32B C33B C38B C39B . . . . -0.50(17) ?
C37B C38B C39B C31B . . . . 161.35(15) ?
C33B C38B C39B C31B . . . . -18.76(16) ?
C32B C31B C39B C38B . . . . 29.90(15) ?
C2B C31B C39B C38B . . . . 157.83(13) ?

####################################################################### 
# 
# 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_stu10505_3bc
_database_code_depnum_ccdc_archive 'CCDC 2293539'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2021.4-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H35 B O2 Si'
_chemical_formula_iupac          ?
_chemical_formula_weight         394.42

_chemical_melting_point          ?

_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                   11.8688(2)
_cell_length_b                   17.6865(3)
_cell_length_c                   12.6092(3)
_cell_angle_alpha                90
_cell_angle_beta                 116.4070(10)
_cell_angle_gamma                90
_cell_volume                     2370.71(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9973
_cell_measurement_theta_min      4.1588
_cell_measurement_theta_max      66.6310
_cell_measurement_temperature    101.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.101
_exptl_crystal_density_diffrn    1.105
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             856

_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.91

_exptl_special_details           
;
;

_diffrn_ambient_temperature      101.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            30122
_diffrn_reflns_av_R_equivalents  0.0715
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_theta_min         4.16
_diffrn_reflns_theta_max         66.67
_diffrn_reflns_theta_full        66.67
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14

_refine_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_number_total             4171
_reflns_number_gt                3325
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0432
_refine_ls_wR_factor_gt          0.0994
_refine_ls_wR_factor_ref         0.1091
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_number_reflns         4171
_refine_ls_number_parameters     261
_refine_ls_number_restraints     18
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0411P)²+1.4429P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     geom
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.484
_refine_diff_density_min         -0.232
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.7514(2) 0.16874(12) 0.64807(19) 0.0272(5) Uani d . . . 1 . .
O O1 0.71463(12) 0.12881(7) 0.72116(11) 0.0288(3) Uani d . . . 1 . .
O O2 0.81269(12) 0.12685(7) 0.60071(12) 0.0297(3) Uani d . . . 1 . .
Si Si1 0.20714(5) 0.25493(3) 0.15258(5) 0.02730(15) Uani d . . . 1 . .
C C1 0.71477(18) 0.30516(11) 0.71192(17) 0.0278(4) Uani d . . . 1 . .
H H1 0.643452 0.287910 0.727765 0.033000 Uiso calc U . R 1 . .
C C2 0.71768(18) 0.25471(10) 0.61297(16) 0.0263(4) Uani d . . . 1 . .
H H2 0.783310 0.275680 0.591834 0.032000 Uiso calc U . R 1 . .
C C3 0.83690(19) 0.29775(11) 0.82747(17) 0.0318(4) Uani d . . . 1 . .
H H3A 0.908146 0.314833 0.814186 0.048000 Uiso calc U . R 1 . .
H H3B 0.849439 0.244770 0.852860 0.048000 Uiso calc U . R 1 . .
H H3C 0.830971 0.328936 0.889040 0.048000 Uiso calc U . R 1 . .
C C11 0.69299(18) 0.38808(10) 0.67520(16) 0.0267(4) Uani d . . . 1 . .
C C12 0.59881(19) 0.42890(11) 0.68523(17) 0.0313(4) Uani d . . . 1 . .
H H12 0.545029 0.404316 0.712036 0.038000 Uiso calc U . R 1 . .
C C13 0.5816(2) 0.50523(12) 0.65677(19) 0.0352(5) Uani d . . . 1 . .
H H13 0.516777 0.532285 0.665052 0.042000 Uiso calc U . R 1 . .
C C14 0.65768(19) 0.54229(11) 0.61650(18) 0.0314(4) Uani d . . . 1 . .
H H14 0.645285 0.594462 0.596775 0.038000 Uiso calc U . R 1 . .
C C15 0.75195(19) 0.50251(11) 0.60529(18) 0.0318(4) Uani d . . . 1 . .
H H15 0.804695 0.527132 0.577305 0.038000 Uiso calc U . R 1 . .
C C16 0.76935(19) 0.42620(11) 0.63519(18) 0.0314(5) Uani d . . . 1 . .
H H16 0.835058 0.399428 0.628092 0.038000 Uiso calc U . R 1 . .
C C21 0.77149(18) 0.05367(10) 0.73554(17) 0.0265(4) Uani d . . . 1 . .
C C22 0.79514(18) 0.04810(11) 0.62347(17) 0.0274(4) Uani d . . . 1 . .
C C23 0.8925(2) 0.05554(12) 0.85130(18) 0.0358(5) Uani d . . . 1 . .
H H23A 0.950754 0.092422 0.844813 0.054000 Uiso calc U . R 1 . .
H H23B 0.931496 0.005333 0.867116 0.054000 Uiso calc U . R 1 . .
H H23C 0.872969 0.070069 0.916292 0.054000 Uiso calc U . R 1 . .
C C24 0.6813(2) -0.00437(12) 0.7425(2) 0.0366(5) Uani d . . . 1 . .
H H24A 0.677367 0.000877 0.818120 0.055000 Uiso calc U . R 1 . .
H H24B 0.710798 -0.055244 0.736632 0.055000 Uiso calc U . R 1 . .
H H24C 0.597438 0.003678 0.677179 0.055000 Uiso calc U . R 1 . .
C C25 0.9119(2) 0.00401(13) 0.6402(2) 0.0378(5) Uani d . . . 1 . .
H H25A 0.918557 0.003089 0.565412 0.057000 Uiso calc U . R 1 . .
H H25B 0.905795 -0.047865 0.664396 0.057000 Uiso calc U . R 1 . .
H H25C 0.986706 0.028406 0.701394 0.057000 Uiso calc U . R 1 . .
C C26 0.6798(2) 0.02041(12) 0.51462(18) 0.0340(5) Uani d . . . 1 . .
H H26A 0.606110 0.049994 0.505170 0.051000 Uiso calc U . R 1 . .
H H26B 0.665323 -0.033107 0.524569 0.051000 Uiso calc U . R 1 . .
H H26C 0.693893 0.026551 0.444195 0.051000 Uiso calc U . R 1 . .
C C31 0.59257(17) 0.25556(10) 0.50072(17) 0.0249(4) Uani d . . . 1 . .
C C32 0.57862(18) 0.29442(10) 0.40088(17) 0.0261(4) Uani d . . . 1 . .
H H32 0.647662 0.322094 0.401833 0.031000 Uiso calc U . R 1 . .
C C33 0.46528(17) 0.29370(11) 0.29909(16) 0.0264(4) Uani d . . . 1 . .
H H33 0.459110 0.321012 0.231842 0.032000 Uiso calc U . R 1 . .
C C34 0.35920(17) 0.25424(10) 0.29134(16) 0.0223(4) Uani d . . . 1 . .
C C35 0.37510(18) 0.21501(11) 0.39267(17) 0.0290(4) Uani d . . . 1 . .
H H35 0.306473 0.187015 0.392003 0.035000 Uiso calc U . R 1 . .
C C36 0.48882(19) 0.21564(11) 0.49504(17) 0.0310(4) Uani d . . . 1 . .
H H36 0.495830 0.188247 0.562513 0.037000 Uiso calc U . R 1 . .
C C37 0.1806(2) 0.35092(12) 0.08509(19) 0.0392(5) Uani d U . . 1 . .
H H37A 0.098869 0.352304 0.014996 0.059000 Uiso calc U . R 1 . .
H H37B 0.247348 0.362591 0.061968 0.059000 Uiso calc U . R 1 . .
H H37C 0.181671 0.388377 0.142798 0.059000 Uiso calc U . R 1 . .
C C38 0.2131(2) 0.18438(12) 0.04503(19) 0.0446(6) Uani d U . . 1 . .
H H38A 0.216018 0.133224 0.075998 0.067000 Uiso calc U . R 1 . .
H H38B 0.288480 0.193187 0.033519 0.067000 Uiso calc U . R 1 . .
H H38C 0.138057 0.189702 -0.030883 0.067000 Uiso calc U . R 1 . .
C C39 0.0756(2) 0.22949(17) 0.1881(2) 0.0575(7) Uani d U . . 1 . .
H H39A 0.070092 0.266876 0.243037 0.086000 Uiso calc U . R 1 . .
H H39B 0.090933 0.179329 0.224931 0.086000 Uiso calc U . R 1 . .
H H39C -0.003601 0.228889 0.115185 0.086000 Uiso calc U . R 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O2 . 1.349(3) ?
B1 O1 . 1.377(3) ?
B1 C2 . 1.584(3) ?
O1 C21 . 1.465(2) ?
O2 C22 . 1.456(2) ?
Si1 C39 . 1.861(2) ?
Si1 C37 . 1.862(2) ?
Si1 C38 . 1.867(2) ?
Si1 C34 . 1.8735(18) ?
C1 C11 . 1.525(3) ?
C1 C3 . 1.537(3) ?
C1 C2 . 1.547(3) ?
C1 H1 . 1.000000 ?
C2 C31 . 1.529(3) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C11 C12 . 1.383(3) ?
C11 C16 . 1.392(3) ?
C12 C13 . 1.389(3) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.383(3) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.381(3) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.392(3) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C21 C24 . 1.513(3) ?
C21 C23 . 1.526(3) ?
C21 C22 . 1.562(3) ?
C22 C25 . 1.521(3) ?
C22 C26 . 1.525(3) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
C31 C32 . 1.378(3) ?
C31 C36 . 1.393(3) ?
C32 C33 . 1.386(3) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.404(3) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.391(3) ?
C35 C36 . 1.392(3) ?
C35 H35 . 0.950000 ?
C36 H36 . 0.950000 ?
C37 H37A . 0.980000 ?
C37 H37B . 0.980000 ?
C37 H37C . 0.980000 ?
C38 H38A . 0.980000 ?
C38 H38B . 0.980000 ?
C38 H38C . 0.980000 ?
C39 H39A . 0.980000 ?
C39 H39B . 0.980000 ?
C39 H39C . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 B1 O1 . . 114.09(17) ?
O2 B1 C2 . . 121.49(18) ?
O1 B1 C2 . . 124.28(18) ?
B1 O1 C21 . . 106.41(14) ?
B1 O2 C22 . . 106.59(15) ?
C39 Si1 C37 . . 109.94(12) ?
C39 Si1 C38 . . 108.69(13) ?
C37 Si1 C38 . . 109.31(10) ?
C39 Si1 C34 . . 109.66(10) ?
C37 Si1 C34 . . 109.24(9) ?
C38 Si1 C34 . . 109.99(10) ?
C11 C1 C3 . . 109.32(15) ?
C11 C1 C2 . . 111.81(15) ?
C3 C1 C2 . . 111.44(16) ?
C11 C1 H1 . . 108.000000 ?
C3 C1 H1 . . 108.000000 ?
C2 C1 H1 . . 108.000000 ?
C31 C2 C1 . . 112.34(15) ?
C31 C2 B1 . . 106.78(15) ?
C1 C2 B1 . . 114.95(16) ?
C31 C2 H2 . . 107.500000 ?
C1 C2 H2 . . 107.500000 ?
B1 C2 H2 . . 107.500000 ?
C1 C3 H3A . . 109.500000 ?
C1 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C1 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C12 C11 C16 . . 117.60(18) ?
C12 C11 C1 . . 120.60(17) ?
C16 C11 C1 . . 121.75(17) ?
C11 C12 C13 . . 121.07(19) ?
C11 C12 H12 . . 119.500000 ?
C13 C12 H12 . . 119.500000 ?
C14 C13 C12 . . 120.70(19) ?
C14 C13 H13 . . 119.700000 ?
C12 C13 H13 . . 119.700000 ?
C15 C14 C13 . . 119.18(19) ?
C15 C14 H14 . . 120.400000 ?
C13 C14 H14 . . 120.400000 ?
C14 C15 C16 . . 119.71(19) ?
C14 C15 H15 . . 120.100000 ?
C16 C15 H15 . . 120.100000 ?
C11 C16 C15 . . 121.73(18) ?
C11 C16 H16 . . 119.100000 ?
C15 C16 H16 . . 119.100000 ?
O1 C21 C24 . . 108.90(15) ?
O1 C21 C23 . . 106.53(15) ?
C24 C21 C23 . . 110.38(17) ?
O1 C21 C22 . . 101.74(14) ?
C24 C21 C22 . . 115.21(16) ?
C23 C21 C22 . . 113.29(16) ?
O2 C22 C25 . . 108.43(16) ?
O2 C22 C26 . . 106.24(15) ?
C25 C22 C26 . . 110.96(17) ?
O2 C22 C21 . . 102.54(14) ?
C25 C22 C21 . . 115.26(16) ?
C26 C22 C21 . . 112.58(16) ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C21 C24 H24A . . 109.500000 ?
C21 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C21 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C22 C25 H25A . . 109.500000 ?
C22 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C22 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 H26A . . 109.500000 ?
C22 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C22 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
C32 C31 C36 . . 117.47(17) ?
C32 C31 C2 . . 121.54(17) ?
C36 C31 C2 . . 120.98(17) ?
C31 C32 C33 . . 120.94(18) ?
C31 C32 H32 . . 119.500000 ?
C33 C32 H32 . . 119.500000 ?
C32 C33 C34 . . 122.67(17) ?
C32 C33 H33 . . 118.700000 ?
C34 C33 H33 . . 118.700000 ?
C35 C34 C33 . . 115.64(17) ?
C35 C34 Si1 . . 122.81(14) ?
C33 C34 Si1 . . 121.55(14) ?
C34 C35 C36 . . 121.81(18) ?
C34 C35 H35 . . 119.100000 ?
C36 C35 H35 . . 119.100000 ?
C35 C36 C31 . . 121.46(18) ?
C35 C36 H36 . . 119.300000 ?
C31 C36 H36 . . 119.300000 ?
Si1 C37 H37A . . 109.500000 ?
Si1 C37 H37B . . 109.500000 ?
H37A C37 H37B . . 109.500000 ?
Si1 C37 H37C . . 109.500000 ?
H37A C37 H37C . . 109.500000 ?
H37B C37 H37C . . 109.500000 ?
Si1 C38 H38A . . 109.500000 ?
Si1 C38 H38B . . 109.500000 ?
H38A C38 H38B . . 109.500000 ?
Si1 C38 H38C . . 109.500000 ?
H38A C38 H38C . . 109.500000 ?
H38B C38 H38C . . 109.500000 ?
Si1 C39 H39A . . 109.500000 ?
Si1 C39 H39B . . 109.500000 ?
H39A C39 H39B . . 109.500000 ?
Si1 C39 H39C . . 109.500000 ?
H39A C39 H39C . . 109.500000 ?
H39B C39 H39C . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O2 B1 O1 C21 . . . . 7.6(2) ?
C2 B1 O1 C21 . . . . -176.77(17) ?
O1 B1 O2 C22 . . . . 12.2(2) ?
C2 B1 O2 C22 . . . . -163.50(17) ?
C11 C1 C2 C31 . . . . -62.6(2) ?
C3 C1 C2 C31 . . . . 174.73(16) ?
C11 C1 C2 B1 . . . . 175.04(16) ?
C3 C1 C2 B1 . . . . 52.4(2) ?
O2 B1 C2 C31 . . . . 85.6(2) ?
O1 B1 C2 C31 . . . . -89.7(2) ?
O2 B1 C2 C1 . . . . -149.07(18) ?
O1 B1 C2 C1 . . . . 35.6(3) ?
C3 C1 C11 C12 . . . . -107.9(2) ?
C2 C1 C11 C12 . . . . 128.25(19) ?
C3 C1 C11 C16 . . . . 69.5(2) ?
C2 C1 C11 C16 . . . . -54.4(2) ?
C16 C11 C12 C13 . . . . -0.2(3) ?
C1 C11 C12 C13 . . . . 177.27(18) ?
C11 C12 C13 C14 . . . . 0.6(3) ?
C12 C13 C14 C15 . . . . -0.3(3) ?
C13 C14 C15 C16 . . . . -0.4(3) ?
C12 C11 C16 C15 . . . . -0.4(3) ?
C1 C11 C16 C15 . . . . -177.90(18) ?
C14 C15 C16 C11 . . . . 0.7(3) ?
B1 O1 C21 C24 . . . . -144.39(16) ?
B1 O1 C21 C23 . . . . 96.55(17) ?
B1 O1 C21 C22 . . . . -22.32(18) ?
B1 O2 C22 C25 . . . . -147.55(16) ?
B1 O2 C22 C26 . . . . 93.11(18) ?
B1 O2 C22 C21 . . . . -25.22(18) ?
O1 C21 C22 O2 . . . . 28.70(17) ?
C24 C21 C22 O2 . . . . 146.31(16) ?
C23 C21 C22 O2 . . . . -85.25(18) ?
O1 C21 C22 C25 . . . . 146.29(16) ?
C24 C21 C22 C25 . . . . -96.1(2) ?
C23 C21 C22 C25 . . . . 32.3(2) ?
O1 C21 C22 C26 . . . . -85.05(18) ?
C24 C21 C22 C26 . . . . 32.6(2) ?
C23 C21 C22 C26 . . . . 161.00(16) ?
C1 C2 C31 C32 . . . . 105.7(2) ?
B1 C2 C31 C32 . . . . -127.40(19) ?
C1 C2 C31 C36 . . . . -75.5(2) ?
B1 C2 C31 C36 . . . . 51.3(2) ?
C36 C31 C32 C33 . . . . 0.1(3) ?
C2 C31 C32 C33 . . . . 178.93(17) ?
C31 C32 C33 C34 . . . . 0.2(3) ?
C32 C33 C34 C35 . . . . -0.5(3) ?
C32 C33 C34 Si1 . . . . 179.65(14) ?
C39 Si1 C34 C35 . . . . 21.1(2) ?
C37 Si1 C34 C35 . . . . 141.65(16) ?
C38 Si1 C34 C35 . . . . -98.38(17) ?
C39 Si1 C34 C33 . . . . -159.05(17) ?
C37 Si1 C34 C33 . . . . -38.51(18) ?
C38 Si1 C34 C33 . . . . 81.47(17) ?
C33 C34 C35 C36 . . . . 0.5(3) ?
Si1 C34 C35 C36 . . . . -179.65(15) ?
C34 C35 C36 C31 . . . . -0.2(3) ?
C32 C31 C36 C35 . . . . -0.1(3) ?
C2 C31 C36 C35 . . . . -178.93(18) ?

####################################################################### 
# 
# 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_stu10510_5aj
_database_code_depnum_ccdc_archive 'CCDC 2293542'
loop_
_audit_author_name
_audit_author_address
'Constantin G. Daniliuc'
;Organisch Chemisches Institut WWU University of Muenster
Germany
;
_audit_update_record             
;
2023-09-07 deposited with the CCDC.	2023-12-29 downloaded from the CCDC.
;

_audit_creation_method           'APEX4 v2021.4-0'
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H35 B Fe O2'
_chemical_formula_iupac          ?
_chemical_formula_weight         458.21

_chemical_melting_point          ?

_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                   9.8635(5)
_cell_length_b                   11.6173(6)
_cell_length_c                   12.5223(7)
_cell_angle_alpha                100.723(3)
_cell_angle_beta                 106.987(3)
_cell_angle_gamma                111.523(3)
_cell_volume                     1205.26(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7164
_cell_measurement_theta_min      3.9096
_cell_measurement_theta_max      66.6546
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.335
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.078
_exptl_crystal_density_diffrn    1.263
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             488

_exptl_absorpt_coefficient_mu    5.161
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10. doi:10.1107/S1600576714022985
;
_exptl_absorpt_correction_T_min  0.43
_exptl_absorpt_correction_T_max  0.69

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'Cu ImS'
_diffrn_source_type              'micro focus tube'
_diffrn_source_power             0.05
_diffrn_source_current           1.0
_diffrn_source_voltage           50

_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_monochromator  'MX mirror'

_diffrn_measurement_device       'Bruker D8 Venture Photon III'
_diffrn_measurement_device_type  'single crystal diffractometer'
_diffrn_measurement_method       'phi/omega scans'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            20319
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_unetI/netI     0.0404
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         66.65
_diffrn_reflns_theta_full        66.65
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14

_refine_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.

Entire compound 5aj was found disordered over two positions in
the asymmetric unit. Several restraints (SADI, SAME, ISOR and 
SIMU) were used in order to improve refinement stability.
;

_reflns_number_total             4219
_reflns_number_gt                3629
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0905
_refine_ls_R_factor_gt           0.0800
_refine_ls_wR_factor_gt          0.2113
_refine_ls_wR_factor_ref         0.2211
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.114
_refine_ls_number_reflns         4219
_refine_ls_number_parameters     486
_refine_ls_number_restraints     720
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1312P)²+2.5923P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.242
_refine_diff_density_min         -1.573
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Fe Fe -1.1336 3.1974 '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'

_computing_data_collection       'Bruker APEX4 v2021.4-0 Photon III'
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1242)'
_computing_publication_material  'SHELXT 2018/2 (Sheldrick, 2018)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
B B1 0.1536(9) 0.7623(11) 0.2632(8) 0.030(2) Uani d U P D 0.690(4) A 1
C C1 0.3789(9) 0.6963(8) 0.2960(6) 0.0441(17) Uani d U P D 0.690(4) A 1
H H1 0.296124 0.603010 0.256757 0.053000 Uiso calc U P R 0.690(4) A 1
C C2 0.3074(9) 0.7712(9) 0.3552(6) 0.0372(17) Uani d U P D 0.690(4) A 1
H H2 0.387200 0.865563 0.390826 0.045000 Uiso calc U P R 0.690(4) A 1
C C3 0.4187(15) 0.7468(13) 0.1985(8) 0.049(3) Uani d U P D 0.690(4) A 1
H H3A 0.325961 0.749762 0.145040 0.073000 Uiso calc U P R 0.690(4) A 1
H H3B 0.447735 0.687749 0.153815 0.073000 Uiso calc U P R 0.690(4) A 1
H H3C 0.507709 0.834927 0.234582 0.073000 Uiso calc U P R 0.690(4) A 1
C C4 0.2730(13) 0.7239(11) 0.4564(7) 0.040(2) Uani d U P D 0.690(4) A 1
H H4A 0.187860 0.632632 0.422504 0.048000 Uiso calc U P R 0.690(4) A 1
H H4B 0.369392 0.724258 0.510230 0.048000 Uiso calc U P R 0.690(4) A 1
C C5 0.2229(9) 0.8098(7) 0.5263(6) 0.0412(16) Uani d U P D 0.690(4) A 1
H H5A 0.304523 0.901931 0.554480 0.049000 Uiso calc U P R 0.690(4) A 1
H H5B 0.122511 0.804223 0.473114 0.049000 Uiso calc U P R 0.690(4) A 1
C C11 0.5231(9) 0.6960(8) 0.3832(6) 0.0387(16) Uani d U P D 0.690(4) A 1
C C12 0.6639(11) 0.8069(10) 0.4598(8) 0.059(2) Uani d U P D 0.690(4) A 1
H H12 0.673537 0.890917 0.458278 0.071000 Uiso calc U P R 0.690(4) A 1
C C13 0.7910(14) 0.7985(11) 0.5386(9) 0.054(2) Uani d U P D 0.690(4) A 1
H H13 0.884609 0.875381 0.590840 0.065000 Uiso calc U P R 0.690(4) A 1
C C14 0.7777(10) 0.6780(9) 0.5389(8) 0.051(2) Uani d U P D 0.690(4) A 1
H H14 0.868429 0.669226 0.581374 0.061000 Uiso calc U P R 0.690(4) A 1
C C15 0.6365(12) 0.5703(10) 0.4792(10) 0.076(3) Uani d U P D 0.690(4) A 1
H H15 0.623868 0.490305 0.493511 0.091000 Uiso calc U P R 0.690(4) A 1
C C16 0.5103(12) 0.5741(10) 0.3980(10) 0.071(2) Uani d U P D 0.690(4) A 1
H H16 0.415199 0.495828 0.352013 0.086000 Uiso calc U P R 0.690(4) A 1
C C31 0.1996(8) 0.7735(10) 0.6305(6) 0.0310(16) Uani d U P D 0.690(4) A 1
C C32 0.1551(8) 0.6472(8) 0.6448(7) 0.0332(17) Uani d U P D 0.690(4) A 1
H H32 0.138754 0.569831 0.590170 0.040000 Uiso calc U P R 0.690(4) A 1
C C33 0.1394(7) 0.6578(8) 0.7562(7) 0.0324(18) Uani d U P D 0.690(4) A 1
H H33 0.110972 0.589514 0.788993 0.039000 Uiso calc U P R 0.690(4) A 1
C C34 0.1746(8) 0.7901(9) 0.8075(6) 0.0330(17) Uani d U P D 0.690(4) A 1
H H34 0.173578 0.825694 0.881765 0.040000 Uiso calc U P R 0.690(4) A 1
C C35 0.2115(8) 0.8612(7) 0.7311(9) 0.0396(18) Uani d U P D 0.690(4) A 1
H H35 0.239365 0.951641 0.745160 0.048000 Uiso calc U P R 0.690(4) A 1
Fe Fe1 0.3650(4) 0.7793(5) 0.7798(4) 0.0323(14) Uani d U P D 0.690(4) A 1
C C36 0.5926(8) 0.8978(8) 0.7987(8) 0.035(2) Uani d U P D 0.690(4) A 1
H H36 0.621151 0.961805 0.761395 0.042000 Uiso calc U P R 0.690(4) A 1
C C37 0.5570(8) 0.7641(8) 0.7542(7) 0.0277(18) Uani d U P D 0.690(4) A 1
H H37 0.558591 0.723191 0.681744 0.033000 Uiso calc U P R 0.690(4) A 1
C C38 0.5185(8) 0.7014(8) 0.8360(8) 0.0358(18) Uani d U P D 0.690(4) A 1
H H38 0.490094 0.611794 0.828076 0.043000 Uiso calc U P R 0.690(4) A 1
C C39 0.5306(9) 0.7977(11) 0.9319(7) 0.044(2) Uani d U P D 0.690(4) A 1
H H39 0.510693 0.783883 0.999395 0.053000 Uiso calc U P R 0.690(4) A 1
C C40 0.5778(9) 0.9183(10) 0.9084(8) 0.045(3) Uani d U P D 0.690(4) A 1
H H40 0.596375 0.999529 0.958498 0.054000 Uiso calc U P R 0.690(4) A 1
O O1 0.0296(6) 0.6454(6) 0.1835(8) 0.0398(15) Uani d U P D 0.690(4) A 1
O O2 0.1318(7) 0.8683(6) 0.2570(6) 0.0383(14) Uani d U P D 0.690(4) A 1
C C21 -0.0870(7) 0.6759(6) 0.1031(5) 0.0290(12) Uani d U P D 0.690(4) A 1
C C22 -0.0342(7) 0.8202(6) 0.1792(5) 0.0252(13) Uani d U P D 0.690(4) A 1
C C23 -0.0612(9) 0.6546(7) -0.0123(5) 0.0367(15) Uani d U P D 0.690(4) A 1
H H23A 0.049260 0.711353 0.003360 0.055000 Uiso calc U P R 0.690(4) A 1
H H23B -0.131852 0.675999 -0.069357 0.055000 Uiso calc U P R 0.690(4) A 1
H H23C -0.084506 0.562758 -0.044769 0.055000 Uiso calc U P R 0.690(4) A 1
C C24 -0.2578(12) 0.5902(11) 0.0875(10) 0.057(3) Uani d U P D 0.690(4) A 1
H H24A -0.288240 0.498214 0.047674 0.085000 Uiso calc U P R 0.690(4) A 1
H H24B -0.330176 0.617809 0.039623 0.085000 Uiso calc U P R 0.690(4) A 1
H H24C -0.263695 0.600190 0.165217 0.085000 Uiso calc U P R 0.690(4) A 1
C C25 -0.0330(16) 0.9076(11) 0.0974(10) 0.052(3) Uani d U P D 0.690(4) A 1
H H25A 0.002604 0.998127 0.145276 0.079000 Uiso calc U P R 0.690(4) A 1
H H25B -0.140196 0.874096 0.037317 0.079000 Uiso calc U P R 0.690(4) A 1
H H25C 0.039460 0.905091 0.058586 0.079000 Uiso calc U P R 0.690(4) A 1
C C26 -0.1180(11) 0.8371(8) 0.2582(9) 0.050(2) Uani d U P D 0.690(4) A 1
H H26A -0.118421 0.778113 0.304956 0.075000 Uiso calc U P R 0.690(4) A 1
H H26B -0.227455 0.816287 0.210212 0.075000 Uiso calc U P R 0.690(4) A 1
H H26C -0.063230 0.928010 0.311472 0.075000 Uiso calc U P R 0.690(4) A 1
B B1A 0.1352(17) 0.7185(19) 0.2486(16) 0.022(4) Uani d U P D 0.310(4) A 2
C C1A 0.4394(12) 0.7916(11) 0.3266(10) 0.018(2) Uani d U P D 0.310(4) A 2
H H1A 0.470927 0.884473 0.371206 0.021000 Uiso calc U P R 0.310(4) A 2
C C2A 0.2800(12) 0.7070(13) 0.3327(10) 0.019(3) Uani d U P D 0.310(4) A 2
H H2A 0.259917 0.613170 0.313205 0.023000 Uiso calc U P R 0.310(4) A 2
C C3A 0.427(3) 0.788(2) 0.2018(14) 0.028(5) Uani d U P D 0.310(4) A 2
H H3A1 0.533671 0.832537 0.203057 0.042000 Uiso calc U P R 0.310(4) A 2
H H3A2 0.363793 0.831507 0.171714 0.042000 Uiso calc U P R 0.310(4) A 2
H H3A3 0.376290 0.696243 0.150211 0.042000 Uiso calc U P R 0.310(4) A 2
C C4A 0.3029(18) 0.7627(17) 0.4652(12) 0.022(4) Uani d U P D 0.310(4) A 2
H H4A1 0.406220 0.773980 0.519260 0.026000 Uiso calc U P R 0.310(4) A 2
H H4A2 0.303339 0.849594 0.479716 0.026000 Uiso calc U P R 0.310(4) A 2
C C5A 0.1708(13) 0.6705(11) 0.4905(9) 0.017(2) Uani d U P D 0.310(4) A 2
H H5A1 0.068813 0.662480 0.437443 0.021000 Uiso calc U P R 0.310(4) A 2
H H5A2 0.167558 0.582696 0.470529 0.021000 Uiso calc U P R 0.310(4) A 2
C C11A 0.5706(18) 0.7596(17) 0.3900(13) 0.0387(16) Uani d U P D 0.310(4) A 2
C C12A 0.686(2) 0.8391(19) 0.5046(18) 0.059(2) Uani d U P D 0.310(4) A 2
H H12A 0.692739 0.921166 0.542124 0.071000 Uiso calc U P R 0.310(4) A 2
C C13A 0.790(3) 0.793(2) 0.561(2) 0.054(2) Uani d U P D 0.310(4) A 2
H H13A 0.857622 0.836869 0.642826 0.065000 Uiso calc U P R 0.310(4) A 2
C C14A 0.796(2) 0.6854(19) 0.5011(17) 0.051(2) Uani d U P D 0.310(4) A 2
H H14A 0.888979 0.673833 0.529453 0.061000 Uiso calc U P R 0.310(4) A 2
C C15A 0.674(3) 0.596(2) 0.403(2) 0.076(3) Uani d U P D 0.310(4) A 2
H H15A 0.665229 0.510867 0.374131 0.091000 Uiso calc U P R 0.310(4) A 2
C C16A 0.560(3) 0.631(2) 0.3439(19) 0.071(2) Uani d U P D 0.310(4) A 2
H H16A 0.473459 0.569158 0.272630 0.086000 Uiso calc U P R 0.310(4) A 2
C C31A 0.1840(13) 0.7102(18) 0.6154(8) 0.021(3) Uani d U P D 0.310(4) A 2
C C32A 0.1490(14) 0.6284(12) 0.6849(14) 0.033(4) Uani d U P D 0.310(4) A 2
H H32A 0.126781 0.538549 0.664788 0.040000 Uiso calc U P R 0.310(4) A 2
C C33A 0.1531(14) 0.7051(17) 0.7900(13) 0.026(3) Uani d U P D 0.310(4) A 2
H H33A 0.131728 0.674182 0.851248 0.031000 Uiso calc U P R 0.310(4) A 2
C C34A 0.1946(16) 0.8361(17) 0.7884(15) 0.037(4) Uani d U P D 0.310(4) A 2
H H34A 0.207620 0.907915 0.847983 0.044000 Uiso calc U P R 0.310(4) A 2
C C35A 0.2129(15) 0.8377(16) 0.6784(15) 0.032(3) Uani d U P D 0.310(4) A 2
H H35A 0.239697 0.911712 0.652388 0.038000 Uiso calc U P R 0.310(4) A 2
Fe Fe1A 0.3700(9) 0.7879(10) 0.7796(9) 0.028(3) Uani d U P D 0.310(4) A 2
C C36A 0.5911(15) 0.8713(18) 0.7767(15) 0.033(5) Uani d U P D 0.310(4) A 2
H H36A 0.614707 0.904809 0.717296 0.040000 Uiso calc U P R 0.310(4) A 2
C C37A 0.5522(17) 0.7418(16) 0.7768(15) 0.034(5) Uani d U P D 0.310(4) A 2
H H37A 0.545600 0.673054 0.717781 0.041000 Uiso calc U P R 0.310(4) A 2
C C38A 0.5245(16) 0.7322(15) 0.8812(15) 0.032(4) Uani d U P D 0.310(4) A 2
H H38A 0.495726 0.655987 0.903971 0.039000 Uiso calc U P R 0.310(4) A 2
C C39A 0.5478(13) 0.8564(14) 0.9444(9) 0.015(3) Uani d U P D 0.310(4) A 2
H H39A 0.537455 0.877902 1.017711 0.018000 Uiso calc U P R 0.310(4) A 2
C C40A 0.5888(14) 0.9439(12) 0.8817(13) 0.023(4) Uani d U P D 0.310(4) A 2
H H40A 0.610657 1.033654 0.904551 0.027000 Uiso calc U P R 0.310(4) A 2
O O1A -0.0098(17) 0.6179(14) 0.1788(18) 0.0398(15) Uani d . P D 0.310(4) A 2
O O2A 0.1336(18) 0.8339(14) 0.2415(16) 0.0383(14) Uani d . P D 0.310(4) A 2
C C21A -0.1188(13) 0.6835(11) 0.1673(10) 0.0290(12) Uani d . P D 0.310(4) A 2
C C22A -0.0173(14) 0.8016(12) 0.1434(11) 0.0252(13) Uani d . P D 0.310(4) A 2
C C23A -0.256(2) 0.569(2) 0.0612(17) 0.0367(15) Uani d . P D 0.310(4) A 2
H H23D -0.321572 0.602118 0.013472 0.055000 Uiso calc U P R 0.310(4) A 2
H H23E -0.320448 0.505264 0.089047 0.055000 Uiso calc U P R 0.310(4) A 2
H H23F -0.213671 0.527563 0.012991 0.055000 Uiso calc U P R 0.310(4) A 2
C C24A -0.134(3) 0.786(2) 0.2565(18) 0.057(3) Uani d . P D 0.310(4) A 2
H H24D -0.086561 0.872121 0.247430 0.085000 Uiso calc U P R 0.310(4) A 2
H H24E -0.077773 0.790993 0.337335 0.085000 Uiso calc U P R 0.310(4) A 2
H H24F -0.245823 0.759781 0.241062 0.085000 Uiso calc U P R 0.310(4) A 2
C C25A -0.035(4) 0.922(2) 0.130(3) 0.052(3) Uani d . P D 0.310(4) A 2
H H25D -0.011895 0.980339 0.207384 0.079000 Uiso calc U P R 0.310(4) A 2
H H25E -0.144211 0.896579 0.076505 0.079000 Uiso calc U P R 0.310(4) A 2
H H25F 0.038616 0.968663 0.096958 0.079000 Uiso calc U P R 0.310(4) A 2
C C26A -0.025(2) 0.7161(17) 0.0206(16) 0.050(2) Uani d . P D 0.310(4) A 2
H H26D 0.083090 0.739759 0.024574 0.075000 Uiso calc U P R 0.310(4) A 2
H H26E -0.084045 0.734654 -0.046142 0.075000 Uiso calc U P R 0.310(4) A 2
H H26F -0.078085 0.622484 0.009667 0.075000 Uiso calc U P R 0.310(4) A 2


_geom_special_details            
;

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
B1 O2 . 1.337(12) ?
B1 O1 . 1.379(11) ?
B1 C2 . 1.569(9) ?
C1 C11 . 1.520(9) ?
C1 C2 . 1.523(9) ?
C1 C3 . 1.538(11) ?
C1 H1 . 1.000000 ?
C2 C4 . 1.548(10) ?
C2 H2 . 1.000000 ?
C3 H3A . 0.980000 ?
C3 H3B . 0.980000 ?
C3 H3C . 0.980000 ?
C4 C5 . 1.516(10) ?
C4 H4A . 0.990000 ?
C4 H4B . 0.990000 ?
C5 C31 . 1.497(9) ?
C5 H5A . 0.990000 ?
C5 H5B . 0.990000 ?
C11 C12 . 1.399(12) ?
C11 C16 . 1.427(13) ?
C12 C13 . 1.400(11) ?
C12 H12 . 0.950000 ?
C13 C14 . 1.358(11) ?
C13 H13 . 0.950000 ?
C14 C15 . 1.352(13) ?
C14 H14 . 0.950000 ?
C15 C16 . 1.379(13) ?
C15 H15 . 0.950000 ?
C16 H16 . 0.950000 ?
C31 C35 . 1.409(12) ?
C31 C32 . 1.431(9) ?
C31 Fe1 . 2.062(6) ?
C32 C33 . 1.435(9) ?
C32 Fe1 . 2.039(7) ?
C32 H32 . 0.950000 ?
C33 C34 . 1.416(9) ?
C33 Fe1 . 2.046(7) ?
C33 H33 . 0.950000 ?
C34 C35 . 1.416(10) ?
C34 Fe1 . 2.049(7) ?
C34 H34 . 0.950000 ?
C35 Fe1 . 2.074(7) ?
C35 H35 . 0.950000 ?
Fe1 C39 . 2.029(7) ?
Fe1 C40 . 2.044(7) ?
Fe1 C38 . 2.056(7) ?
Fe1 C36 . 2.072(7) ?
Fe1 C37 . 2.074(7) ?
C36 C40 . 1.410(12) ?
C36 C37 . 1.417(9) ?
C36 H36 . 0.950000 ?
C37 C38 . 1.424(9) ?
C37 H37 . 0.950000 ?
C38 C39 . 1.424(10) ?
C38 H38 . 0.950000 ?
C39 C40 . 1.422(11) ?
C39 H39 . 0.950000 ?
C40 H40 . 0.950000 ?
O1 C21 . 1.489(8) ?
O2 C22 . 1.461(7) ?
C21 C23 . 1.530(8) ?
C21 C24 . 1.540(10) ?
C21 C22 . 1.570(8) ?
C22 C26 . 1.492(9) ?
C22 C25 . 1.570(10) ?
C23 H23A . 0.980000 ?
C23 H23B . 0.980000 ?
C23 H23C . 0.980000 ?
C24 H24A . 0.980000 ?
C24 H24B . 0.980000 ?
C24 H24C . 0.980000 ?
C25 H25A . 0.980000 ?
C25 H25B . 0.980000 ?
C25 H25C . 0.980000 ?
C26 H26A . 0.980000 ?
C26 H26B . 0.980000 ?
C26 H26C . 0.980000 ?
B1A O1A . 1.356(16) ?
B1A O2A . 1.365(17) ?
B1A C2A . 1.576(13) ?
C1A C11A . 1.519(13) ?
C1A C3A . 1.522(15) ?
C1A C2A . 1.551(13) ?
C1A H1A . 1.000000 ?
C2A C4A . 1.581(14) ?
C2A H2A . 1.000000 ?
C3A H3A1 . 0.980000 ?
C3A H3A2 . 0.980000 ?
C3A H3A3 . 0.980000 ?
C4A C5A . 1.512(14) ?
C4A H4A1 . 0.990000 ?
C4A H4A2 . 0.990000 ?
C5A C31A . 1.499(12) ?
C5A H5A1 . 0.990000 ?
C5A H5A2 . 0.990000 ?
C11A C12A . 1.409(18) ?
C11A C16A . 1.455(19) ?
C12A C13A . 1.407(17) ?
C12A H12A . 0.950000 ?
C13A C14A . 1.363(17) ?
C13A H13A . 0.950000 ?
C14A C15A . 1.335(18) ?
C14A H14A . 0.950000 ?
C15A C16A . 1.390(19) ?
C15A H15A . 0.950000 ?
C16A H16A . 0.950000 ?
C31A C35A . 1.422(17) ?
C31A C32A . 1.422(13) ?
C31A Fe1A . 2.073(10) ?
C32A C33A . 1.427(13) ?
C32A Fe1A . 2.074(11) ?
C32A H32A . 0.950000 ?
C33A C34A . 1.429(13) ?
C33A Fe1A . 2.054(11) ?
C33A H33A . 0.950000 ?
C34A C35A . 1.443(13) ?
C34A Fe1A . 2.030(11) ?
C34A H34A . 0.950000 ?
C35A Fe1A . 2.032(11) ?
C35A H35A . 0.950000 ?
Fe1A C36A . 2.050(11) ?
Fe1A C39A . 2.053(10) ?
Fe1A C40A . 2.057(11) ?
Fe1A C37A . 2.062(11) ?
Fe1A C38A . 2.063(11) ?
C36A C37A . 1.410(14) ?
C36A C40A . 1.434(17) ?
C36A H36A . 0.950000 ?
C37A C38A . 1.427(14) ?
C37A H37A . 0.950000 ?
C38A C39A . 1.410(13) ?
C38A H38A . 0.950000 ?
C39A C40A . 1.413(12) ?
C39A H39A . 0.950000 ?
C40A H40A . 0.950000 ?
O1A C21A . 1.520(14) ?
O2A C22A . 1.489(14) ?
C21A C22A . 1.515(14) ?
C21A C23A . 1.526(13) ?
C21A C24A . 1.555(14) ?
C22A C25A . 1.511(14) ?
C22A C26A . 1.634(14) ?
C23A H23D . 0.980000 ?
C23A H23E . 0.980000 ?
C23A H23F . 0.980000 ?
C24A H24D . 0.980000 ?
C24A H24E . 0.980000 ?
C24A H24F . 0.980000 ?
C25A H25D . 0.980000 ?
C25A H25E . 0.980000 ?
C25A H25F . 0.980000 ?
C26A H26D . 0.980000 ?
C26A H26E . 0.980000 ?
C26A H26F . 0.980000 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 B1 O1 . . 114.6(6) ?
O2 B1 C2 . . 122.3(8) ?
O1 B1 C2 . . 123.0(9) ?
C11 C1 C2 . . 113.2(6) ?
C11 C1 C3 . . 110.5(7) ?
C2 C1 C3 . . 111.6(7) ?
C11 C1 H1 . . 107.100000 ?
C2 C1 H1 . . 107.100000 ?
C3 C1 H1 . . 107.100000 ?
C1 C2 C4 . . 111.7(7) ?
C1 C2 B1 . . 111.5(6) ?
C4 C2 B1 . . 110.6(6) ?
C1 C2 H2 . . 107.600000 ?
C4 C2 H2 . . 107.600000 ?
B1 C2 H2 . . 107.600000 ?
C1 C3 H3A . . 109.500000 ?
C1 C3 H3B . . 109.500000 ?
H3A C3 H3B . . 109.500000 ?
C1 C3 H3C . . 109.500000 ?
H3A C3 H3C . . 109.500000 ?
H3B C3 H3C . . 109.500000 ?
C5 C4 C2 . . 112.0(7) ?
C5 C4 H4A . . 109.200000 ?
C2 C4 H4A . . 109.200000 ?
C5 C4 H4B . . 109.200000 ?
C2 C4 H4B . . 109.200000 ?
H4A C4 H4B . . 107.900000 ?
C31 C5 C4 . . 113.8(7) ?
C31 C5 H5A . . 108.800000 ?
C4 C5 H5A . . 108.800000 ?
C31 C5 H5B . . 108.800000 ?
C4 C5 H5B . . 108.800000 ?
H5A C5 H5B . . 107.700000 ?
C12 C11 C16 . . 115.9(7) ?
C12 C11 C1 . . 125.9(8) ?
C16 C11 C1 . . 118.0(7) ?
C11 C12 C13 . . 122.4(9) ?
C11 C12 H12 . . 118.800000 ?
C13 C12 H12 . . 118.800000 ?
C14 C13 C12 . . 118.5(10) ?
C14 C13 H13 . . 120.700000 ?
C12 C13 H13 . . 120.700000 ?
C15 C14 C13 . . 120.6(8) ?
C15 C14 H14 . . 119.700000 ?
C13 C14 H14 . . 119.700000 ?
C14 C15 C16 . . 121.5(10) ?
C14 C15 H15 . . 119.300000 ?
C16 C15 H15 . . 119.300000 ?
C15 C16 C11 . . 119.8(9) ?
C15 C16 H16 . . 120.100000 ?
C11 C16 H16 . . 120.100000 ?
C35 C31 C32 . . 108.1(6) ?
C35 C31 C5 . . 124.1(8) ?
C32 C31 C5 . . 127.7(9) ?
C35 C31 Fe1 . . 70.5(4) ?
C32 C31 Fe1 . . 68.7(3) ?
C5 C31 Fe1 . . 128.6(5) ?
C31 C32 C33 . . 108.1(6) ?
C31 C32 Fe1 . . 70.4(4) ?
C33 C32 Fe1 . . 69.7(4) ?
C31 C32 H32 . . 126.000000 ?
C33 C32 H32 . . 126.000000 ?
Fe1 C32 H32 . . 125.500000 ?
C34 C33 C32 . . 106.5(6) ?
C34 C33 Fe1 . . 69.9(4) ?
C32 C33 Fe1 . . 69.2(4) ?
C34 C33 H33 . . 126.700000 ?
C32 C33 H33 . . 126.700000 ?
Fe1 C33 H33 . . 125.800000 ?
C35 C34 C33 . . 109.6(6) ?
C35 C34 Fe1 . . 70.8(4) ?
C33 C34 Fe1 . . 69.6(4) ?
C35 C34 H34 . . 125.200000 ?
C33 C34 H34 . . 125.200000 ?
Fe1 C34 H34 . . 125.900000 ?
C31 C35 C34 . . 107.7(6) ?
C31 C35 Fe1 . . 69.6(4) ?
C34 C35 Fe1 . . 69.0(4) ?
C31 C35 H35 . . 126.200000 ?
C34 C35 H35 . . 126.200000 ?
Fe1 C35 H35 . . 126.800000 ?
C39 Fe1 C32 . . 142.4(5) ?
C39 Fe1 C40 . . 40.9(3) ?
C32 Fe1 C40 . . 176.5(5) ?
C39 Fe1 C33 . . 112.5(4) ?
C32 Fe1 C33 . . 41.1(3) ?
C40 Fe1 C33 . . 141.7(5) ?
C39 Fe1 C34 . . 111.0(4) ?
C32 Fe1 C34 . . 67.9(3) ?
C40 Fe1 C34 . . 113.0(4) ?
C33 Fe1 C34 . . 40.5(3) ?
C39 Fe1 C38 . . 40.8(3) ?
C32 Fe1 C38 . . 113.7(4) ?
C40 Fe1 C38 . . 68.1(4) ?
C33 Fe1 C38 . . 111.4(4) ?
C34 Fe1 C38 . . 138.0(4) ?
C39 Fe1 C31 . . 176.1(5) ?
C32 Fe1 C31 . . 40.9(3) ?
C40 Fe1 C31 . . 135.9(5) ?
C33 Fe1 C31 . . 68.8(3) ?
C34 Fe1 C31 . . 67.4(3) ?
C38 Fe1 C31 . . 142.7(5) ?
C39 Fe1 C36 . . 68.3(3) ?
C32 Fe1 C36 . . 137.2(4) ?
C40 Fe1 C36 . . 40.0(4) ?
C33 Fe1 C36 . . 178.1(5) ?
C34 Fe1 C36 . . 141.2(5) ?
C38 Fe1 C36 . . 68.0(3) ?
C31 Fe1 C36 . . 110.5(4) ?
C39 Fe1 C37 . . 68.0(3) ?
C32 Fe1 C37 . . 112.0(4) ?
C40 Fe1 C37 . . 67.2(3) ?
C33 Fe1 C37 . . 138.4(4) ?
C34 Fe1 C37 . . 178.3(5) ?
C38 Fe1 C37 . . 40.3(3) ?
C31 Fe1 C37 . . 113.7(4) ?
C36 Fe1 C37 . . 40.0(3) ?
C39 Fe1 C35 . . 136.7(5) ?
C32 Fe1 C35 . . 68.0(3) ?
C40 Fe1 C35 . . 110.3(4) ?
C33 Fe1 C35 . . 68.4(3) ?
C34 Fe1 C35 . . 40.2(3) ?
C38 Fe1 C35 . . 177.4(5) ?
C31 Fe1 C35 . . 39.8(3) ?
C36 Fe1 C35 . . 112.3(4) ?
C37 Fe1 C35 . . 141.5(5) ?
C40 C36 C37 . . 107.4(8) ?
C40 C36 Fe1 . . 68.9(4) ?
C37 C36 Fe1 . . 70.1(4) ?
C40 C36 H36 . . 126.300000 ?
C37 C36 H36 . . 126.300000 ?
Fe1 C36 H36 . . 126.300000 ?
C36 C37 C38 . . 108.7(7) ?
C36 C37 Fe1 . . 69.9(4) ?
C38 C37 Fe1 . . 69.2(4) ?
C36 C37 H37 . . 125.600000 ?
C38 C37 H37 . . 125.600000 ?
Fe1 C37 H37 . . 126.800000 ?
C37 C38 C39 . . 107.3(6) ?
C37 C38 Fe1 . . 70.5(4) ?
C39 C38 Fe1 . . 68.6(4) ?
C37 C38 H38 . . 126.300000 ?
C39 C38 H38 . . 126.300000 ?
Fe1 C38 H38 . . 126.200000 ?
C40 C39 C38 . . 107.6(7) ?
C40 C39 Fe1 . . 70.1(4) ?
C38 C39 Fe1 . . 70.6(4) ?
C40 C39 H39 . . 126.200000 ?
C38 C39 H39 . . 126.200000 ?
Fe1 C39 H39 . . 124.600000 ?
C36 C40 C39 . . 108.9(7) ?
C36 C40 Fe1 . . 71.0(4) ?
C39 C40 Fe1 . . 69.0(4) ?
C36 C40 H40 . . 125.600000 ?
C39 C40 H40 . . 125.600000 ?
Fe1 C40 H40 . . 126.000000 ?
B1 O1 C21 . . 107.9(6) ?
B1 O2 C22 . . 106.4(6) ?
O1 C21 C23 . . 104.6(6) ?
O1 C21 C24 . . 111.6(7) ?
C23 C21 C24 . . 113.3(6) ?
O1 C21 C22 . . 99.9(5) ?
C23 C21 C22 . . 117.9(5) ?
C24 C21 C22 . . 108.6(6) ?
O2 C22 C26 . . 106.1(6) ?
O2 C22 C21 . . 105.1(4) ?
C26 C22 C21 . . 116.6(5) ?
O2 C22 C25 . . 105.6(7) ?
C26 C22 C25 . . 113.1(7) ?
C21 C22 C25 . . 109.5(6) ?
C21 C23 H23A . . 109.500000 ?
C21 C23 H23B . . 109.500000 ?
H23A C23 H23B . . 109.500000 ?
C21 C23 H23C . . 109.500000 ?
H23A C23 H23C . . 109.500000 ?
H23B C23 H23C . . 109.500000 ?
C21 C24 H24A . . 109.500000 ?
C21 C24 H24B . . 109.500000 ?
H24A C24 H24B . . 109.500000 ?
C21 C24 H24C . . 109.500000 ?
H24A C24 H24C . . 109.500000 ?
H24B C24 H24C . . 109.500000 ?
C22 C25 H25A . . 109.500000 ?
C22 C25 H25B . . 109.500000 ?
H25A C25 H25B . . 109.500000 ?
C22 C25 H25C . . 109.500000 ?
H25A C25 H25C . . 109.500000 ?
H25B C25 H25C . . 109.500000 ?
C22 C26 H26A . . 109.500000 ?
C22 C26 H26B . . 109.500000 ?
H26A C26 H26B . . 109.500000 ?
C22 C26 H26C . . 109.500000 ?
H26A C26 H26C . . 109.500000 ?
H26B C26 H26C . . 109.500000 ?
O1A B1A O2A . . 109.4(11) ?
O1A B1A C2A . . 125.9(15) ?
O2A B1A C2A . . 124.6(14) ?
C11A C1A C3A . . 111.7(12) ?
C11A C1A C2A . . 111.6(10) ?
C3A C1A C2A . . 113.9(11) ?
C11A C1A H1A . . 106.400000 ?
C3A C1A H1A . . 106.400000 ?
C2A C1A H1A . . 106.400000 ?
C1A C2A B1A . . 112.8(11) ?
C1A C2A C4A . . 105.2(9) ?
B1A C2A C4A . . 108.9(12) ?
C1A C2A H2A . . 109.900000 ?
B1A C2A H2A . . 109.900000 ?
C4A C2A H2A . . 109.900000 ?
C1A C3A H3A1 . . 109.500000 ?
C1A C3A H3A2 . . 109.500000 ?
H3A1 C3A H3A2 . . 109.500000 ?
C1A C3A H3A3 . . 109.500000 ?
H3A1 C3A H3A3 . . 109.500000 ?
H3A2 C3A H3A3 . . 109.500000 ?
C5A C4A C2A . . 110.6(11) ?
C5A C4A H4A1 . . 109.500000 ?
C2A C4A H4A1 . . 109.500000 ?
C5A C4A H4A2 . . 109.500000 ?
C2A C4A H4A2 . . 109.500000 ?
H4A1 C4A H4A2 . . 108.100000 ?
C31A C5A C4A . . 115.4(10) ?
C31A C5A H5A1 . . 108.400000 ?
C4A C5A H5A1 . . 108.400000 ?
C31A C5A H5A2 . . 108.400000 ?
C4A C5A H5A2 . . 108.400000 ?
H5A1 C5A H5A2 . . 107.500000 ?
C12A C11A C16A . . 117.2(13) ?
C12A C11A C1A . . 122.2(13) ?
C16A C11A C1A . . 119.3(13) ?
C13A C12A C11A . . 117.8(16) ?
C13A C12A H12A . . 121.100000 ?
C11A C12A H12A . . 121.100000 ?
C14A C13A C12A . . 120.7(18) ?
C14A C13A H13A . . 119.600000 ?
C12A C13A H13A . . 119.600000 ?
C15A C14A C13A . . 121.5(17) ?
C15A C14A H14A . . 119.300000 ?
C13A C14A H14A . . 119.300000 ?
C14A C15A C16A . . 118.4(17) ?
C14A C15A H15A . . 120.800000 ?
C16A C15A H15A . . 120.800000 ?
C15A C16A C11A . . 120.7(16) ?
C15A C16A H16A . . 119.600000 ?
C11A C16A H16A . . 119.600000 ?
C35A C31A C32A . . 108.1(10) ?
C35A C31A C5A . . 123.5(15) ?
C32A C31A C5A . . 127.8(15) ?
C35A C31A Fe1A . . 68.2(6) ?
C32A C31A Fe1A . . 70.0(6) ?
C5A C31A Fe1A . . 134.1(8) ?
C31A C32A C33A . . 107.8(11) ?
C31A C32A Fe1A . . 69.9(6) ?
C33A C32A Fe1A . . 69.0(6) ?
C31A C32A H32A . . 126.100000 ?
C33A C32A H32A . . 126.100000 ?
Fe1A C32A H32A . . 126.500000 ?
C32A C33A C34A . . 109.0(11) ?
C32A C33A Fe1A . . 70.5(6) ?
C34A C33A Fe1A . . 68.6(6) ?
C32A C33A H33A . . 125.500000 ?
C34A C33A H33A . . 125.500000 ?
Fe1A C33A H33A . . 127.000000 ?
C33A C34A C35A . . 106.4(11) ?
C33A C34A Fe1A . . 70.4(6) ?
C35A C34A Fe1A . . 69.3(6) ?
C33A C34A H34A . . 126.800000 ?
C35A C34A H34A . . 126.800000 ?
Fe1A C34A H34A . . 125.100000 ?
C31A C35A C34A . . 108.7(11) ?
C31A C35A Fe1A . . 71.3(6) ?
C34A C35A Fe1A . . 69.1(6) ?
C31A C35A H35A . . 125.700000 ?
C34A C35A H35A . . 125.700000 ?
Fe1A C35A H35A . . 125.500000 ?
C34A Fe1A C35A . . 41.6(4) ?
C34A Fe1A C36A . . 139.6(9) ?
C35A Fe1A C36A . . 113.5(8) ?
C34A Fe1A C39A . . 110.5(7) ?
C35A Fe1A C39A . . 141.0(8) ?
C36A Fe1A C39A . . 67.7(6) ?
C34A Fe1A C33A . . 41.0(4) ?
C35A Fe1A C33A . . 68.5(6) ?
C36A Fe1A C33A . . 177.5(8) ?
C39A Fe1A C33A . . 109.8(7) ?
C34A Fe1A C40A . . 110.5(8) ?
C35A Fe1A C40A . . 113.6(8) ?
C36A Fe1A C40A . . 40.9(5) ?
C39A Fe1A C40A . . 40.2(4) ?
C33A Fe1A C40A . . 137.3(8) ?
C34A Fe1A C37A . . 178.1(8) ?
C35A Fe1A C37A . . 140.0(9) ?
C36A Fe1A C37A . . 40.1(4) ?
C39A Fe1A C37A . . 67.6(6) ?
C33A Fe1A C37A . . 139.2(8) ?
C40A Fe1A C37A . . 68.1(6) ?
C34A Fe1A C38A . . 137.9(9) ?
C35A Fe1A C38A . . 178.4(8) ?
C36A Fe1A C38A . . 67.8(6) ?
C39A Fe1A C38A . . 40.1(4) ?
C33A Fe1A C38A . . 110.2(7) ?
C40A Fe1A C38A . . 68.0(6) ?
C37A Fe1A C38A . . 40.5(4) ?
C34A Fe1A C31A . . 69.1(6) ?
C35A Fe1A C31A . . 40.5(5) ?
C36A Fe1A C31A . . 114.6(8) ?
C39A Fe1A C31A . . 177.0(9) ?
C33A Fe1A C31A . . 67.8(5) ?
C40A Fe1A C31A . . 142.8(8) ?
C37A Fe1A C31A . . 112.8(7) ?
C38A Fe1A C31A . . 138.3(8) ?
C34A Fe1A C32A . . 69.0(6) ?
C35A Fe1A C32A . . 68.2(6) ?
C36A Fe1A C32A . . 141.2(8) ?
C39A Fe1A C32A . . 136.9(8) ?
C33A Fe1A C32A . . 40.5(4) ?
C40A Fe1A C32A . . 177.0(9) ?
C37A Fe1A C32A . . 112.3(8) ?
C38A Fe1A C32A . . 110.2(8) ?
C31A Fe1A C32A . . 40.1(4) ?
C37A C36A C40A . . 108.4(12) ?
C37A C36A Fe1A . . 70.4(6) ?
C40A C36A Fe1A . . 69.8(6) ?
C37A C36A H36A . . 125.800000 ?
C40A C36A H36A . . 125.800000 ?
Fe1A C36A H36A . . 125.500000 ?
C36A C37A C38A . . 107.9(11) ?
C36A C37A Fe1A . . 69.5(6) ?
C38A C37A Fe1A . . 69.8(6) ?
C36A C37A H37A . . 126.000000 ?
C38A C37A H37A . . 126.000000 ?
Fe1A C37A H37A . . 126.300000 ?
C39A C38A C37A . . 107.5(11) ?
C39A C38A Fe1A . . 69.6(6) ?
C37A C38A Fe1A . . 69.7(6) ?
C39A C38A H38A . . 126.200000 ?
C37A C38A H38A . . 126.200000 ?
Fe1A C38A H38A . . 126.000000 ?
C38A C39A C40A . . 109.3(10) ?
C38A C39A Fe1A . . 70.3(6) ?
C40A C39A Fe1A . . 70.0(6) ?
C38A C39A H39A . . 125.400000 ?
C40A C39A H39A . . 125.400000 ?
Fe1A C39A H39A . . 125.900000 ?
C39A C40A C36A . . 106.8(11) ?
C39A C40A Fe1A . . 69.8(6) ?
C36A C40A Fe1A . . 69.3(6) ?
C39A C40A H40A . . 126.600000 ?
C36A C40A H40A . . 126.600000 ?
Fe1A C40A H40A . . 125.900000 ?
B1A O1A C21A . . 103.2(12) ?
B1A O2A C22A . . 107.6(11) ?
C22A C21A O1A . . 97.5(10) ?
C22A C21A C23A . . 117.6(13) ?
O1A C21A C23A . . 94.2(12) ?
C22A C21A C24A . . 84.3(11) ?
O1A C21A C24A . . 133.7(13) ?
C23A C21A C24A . . 125.9(14) ?
O2A C22A C25A . . 112.5(14) ?
O2A C22A C21A . . 95.8(10) ?
C25A C22A C21A . . 131.9(16) ?
O2A C22A C26A . . 108.9(12) ?
C25A C22A C26A . . 110.4(15) ?
C21A C22A C26A . . 94.7(10) ?
C21A C23A H23D . . 109.500000 ?
C21A C23A H23E . . 109.500000 ?
H23D C23A H23E . . 109.500000 ?
C21A C23A H23F . . 109.500000 ?
H23D C23A H23F . . 109.500000 ?
H23E C23A H23F . . 109.500000 ?
C21A C24A H24D . . 109.500000 ?
C21A C24A H24E . . 109.500000 ?
H24D C24A H24E . . 109.500000 ?
C21A C24A H24F . . 109.500000 ?
H24D C24A H24F . . 109.500000 ?
H24E C24A H24F . . 109.500000 ?
C22A C25A H25D . . 109.500000 ?
C22A C25A H25E . . 109.500000 ?
H25D C25A H25E . . 109.500000 ?
C22A C25A H25F . . 109.500000 ?
H25D C25A H25F . . 109.500000 ?
H25E C25A H25F . . 109.500000 ?
C22A C26A H26D . . 109.500000 ?
C22A C26A H26E . . 109.500000 ?
H26D C26A H26E . . 109.500000 ?
C22A C26A H26F . . 109.500000 ?
H26D C26A H26F . . 109.500000 ?
H26E C26A H26F . . 109.500000 ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C11 C1 C2 C4 . . . . -52.5(10) ?
C3 C1 C2 C4 . . . . -177.9(8) ?
C11 C1 C2 B1 . . . . -176.8(7) ?
C3 C1 C2 B1 . . . . 57.8(10) ?
O2 B1 C2 C1 . . . . -129.9(9) ?
O1 B1 C2 C1 . . . . 50.9(11) ?
O2 B1 C2 C4 . . . . 105.2(10) ?
O1 B1 C2 C4 . . . . -74.0(11) ?
C1 C2 C4 C5 . . . . 172.3(7) ?
B1 C2 C4 C5 . . . . -62.9(10) ?
C2 C4 C5 C31 . . . . -175.8(7) ?
C2 C1 C11 C12 . . . . -59.8(10) ?
C3 C1 C11 C12 . . . . 66.2(10) ?
C2 C1 C11 C16 . . . . 113.4(9) ?
C3 C1 C11 C16 . . . . -120.6(9) ?
C16 C11 C12 C13 . . . . 5.9(11) ?
C1 C11 C12 C13 . . . . 179.3(8) ?
C11 C12 C13 C14 . . . . 1.2(13) ?
C12 C13 C14 C15 . . . . -10.9(15) ?
C13 C14 C15 C16 . . . . 13.2(17) ?
C14 C15 C16 C11 . . . . -5.5(17) ?
C12 C11 C16 C15 . . . . -3.8(14) ?
C1 C11 C16 C15 . . . . -177.7(9) ?
C4 C5 C31 C35 . . . . 155.4(7) ?
C4 C5 C31 C32 . . . . -27.8(10) ?
C4 C5 C31 Fe1 . . . . 63.9(11) ?
C35 C31 C32 C33 . . . . 0.0(7) ?
C5 C31 C32 C33 . . . . -177.1(6) ?
Fe1 C31 C32 C33 . . . . 59.8(4) ?
C35 C31 C32 Fe1 . . . . -59.7(5) ?
C5 C31 C32 Fe1 . . . . 123.1(7) ?
C31 C32 C33 C34 . . . . 0.0(7) ?
Fe1 C32 C33 C34 . . . . 60.2(4) ?
C31 C32 C33 Fe1 . . . . -60.3(4) ?
C32 C33 C34 C35 . . . . 0.0(7) ?
Fe1 C33 C34 C35 . . . . 59.7(5) ?
C32 C33 C34 Fe1 . . . . -59.8(4) ?
C32 C31 C35 C34 . . . . -0.1(7) ?
C5 C31 C35 C34 . . . . 177.2(6) ?
Fe1 C31 C35 C34 . . . . -58.7(5) ?
C32 C31 C35 Fe1 . . . . 58.6(5) ?
C5 C31 C35 Fe1 . . . . -124.1(7) ?
C33 C34 C35 C31 . . . . 0.1(7) ?
Fe1 C34 C35 C31 . . . . 59.1(5) ?
C33 C34 C35 Fe1 . . . . -59.0(5) ?
C40 C36 C37 C38 . . . . 0.6(8) ?
Fe1 C36 C37 C38 . . . . -58.4(5) ?
C40 C36 C37 Fe1 . . . . 59.0(5) ?
C36 C37 C38 C39 . . . . 0.0(7) ?
Fe1 C37 C38 C39 . . . . -58.9(5) ?
C36 C37 C38 Fe1 . . . . 58.9(5) ?
C37 C38 C39 C40 . . . . -0.6(8) ?
Fe1 C38 C39 C40 . . . . -60.7(5) ?
C37 C38 C39 Fe1 . . . . 60.1(5) ?
C37 C36 C40 C39 . . . . -1.0(8) ?
Fe1 C36 C40 C39 . . . . 58.8(5) ?
C37 C36 C40 Fe1 . . . . -59.7(5) ?
C38 C39 C40 C36 . . . . 1.0(8) ?
Fe1 C39 C40 C36 . . . . -60.0(5) ?
C38 C39 C40 Fe1 . . . . 61.0(5) ?
O2 B1 O1 C21 . . . . 6.5(11) ?
C2 B1 O1 C21 . . . . -174.3(7) ?
O1 B1 O2 C22 . . . . 10.2(11) ?
C2 B1 O2 C22 . . . . -169.0(7) ?
B1 O1 C21 C23 . . . . 103.9(8) ?
B1 O1 C21 C24 . . . . -133.2(8) ?
B1 O1 C21 C22 . . . . -18.6(8) ?
B1 O2 C22 C26 . . . . 102.4(8) ?
B1 O2 C22 C21 . . . . -21.6(8) ?
B1 O2 C22 C25 . . . . -137.3(8) ?
O1 C21 C22 O2 . . . . 24.0(7) ?
C23 C21 C22 O2 . . . . -88.4(7) ?
C24 C21 C22 O2 . . . . 141.0(7) ?
O1 C21 C22 C26 . . . . -93.1(7) ?
C23 C21 C22 C26 . . . . 154.5(7) ?
C24 C21 C22 C26 . . . . 23.9(9) ?
O1 C21 C22 C25 . . . . 137.0(7) ?
C23 C21 C22 C25 . . . . 24.5(8) ?
C24 C21 C22 C25 . . . . -106.1(8) ?
C11A C1A C2A B1A . . . . -169.4(12) ?
C3A C1A C2A B1A . . . . -41.7(17) ?
C11A C1A C2A C4A . . . . 72.1(13) ?
C3A C1A C2A C4A . . . . -160.3(13) ?
O1A B1A C2A C1A . . . . 137.(2) ?
O2A B1A C2A C1A . . . . -48.(2) ?
O1A B1A C2A C4A . . . . -107.(2) ?
O2A B1A C2A C4A . . . . 68.(2) ?
C1A C2A C4A C5A . . . . -167.4(11) ?
B1A C2A C4A C5A . . . . 71.4(16) ?
C2A C4A C5A C31A . . . . 177.3(12) ?
C3A C1A C11A C12A . . . . 130.1(19) ?
C2A C1A C11A C12A . . . . -101.(2) ?
C3A C1A C11A C16A . . . . -63.(2) ?
C2A C1A C11A C16A . . . . 66.(2) ?
C16A C11A C12A C13A . . . . 5.(3) ?
C1A C11A C12A C13A . . . . 172.(2) ?
C11A C12A C13A C14A . . . . 10.(4) ?
C12A C13A C14A C15A . . . . -23.(4) ?
C13A C14A C15A C16A . . . . 18.(4) ?
C14A C15A C16A C11A . . . . -2.(4) ?
C12A C11A C16A C15A . . . . -10.(4) ?
C1A C11A C16A C15A . . . . -177.(2) ?
C4A C5A C31A C35A . . . . 49.5(16) ?
C4A C5A C31A C32A . . . . -140.3(14) ?
C4A C5A C31A Fe1A . . . . -42.(2) ?
C35A C31A C32A C33A . . . . 1.1(13) ?
C5A C31A C32A C33A . . . . -170.3(10) ?
Fe1A C31A C32A C33A . . . . 58.8(8) ?
C35A C31A C32A Fe1A . . . . -57.7(8) ?
C5A C31A C32A Fe1A . . . . 130.9(12) ?
C31A C32A C33A C34A . . . . -1.4(14) ?
Fe1A C32A C33A C34A . . . . 57.9(8) ?
C31A C32A C33A Fe1A . . . . -59.4(8) ?
C32A C33A C34A C35A . . . . 1.1(13) ?
Fe1A C33A C34A C35A . . . . 60.2(8) ?
C32A C33A C34A Fe1A . . . . -59.1(8) ?
C32A C31A C35A C34A . . . . -0.4(13) ?
C5A C31A C35A C34A . . . . 171.4(10) ?
Fe1A C31A C35A C34A . . . . -59.2(8) ?
C32A C31A C35A Fe1A . . . . 58.8(8) ?
C5A C31A C35A Fe1A . . . . -129.4(11) ?
C33A C34A C35A C31A . . . . -0.4(13) ?
Fe1A C34A C35A C31A . . . . 60.6(8) ?
C33A C34A C35A Fe1A . . . . -61.0(8) ?
C40A C36A C37A C38A . . . . 0.3(14) ?
Fe1A C36A C37A C38A . . . . -59.4(9) ?
C40A C36A C37A Fe1A . . . . 59.7(9) ?
C36A C37A C38A C39A . . . . -0.4(14) ?
Fe1A C37A C38A C39A . . . . -59.6(8) ?
C36A C37A C38A Fe1A . . . . 59.2(9) ?
C37A C38A C39A C40A . . . . 0.3(13) ?
Fe1A C38A C39A C40A . . . . -59.4(8) ?
C37A C38A C39A Fe1A . . . . 59.7(8) ?
C38A C39A C40A C36A . . . . -0.1(13) ?
Fe1A C39A C40A C36A . . . . -59.7(8) ?
C38A C39A C40A Fe1A . . . . 59.6(8) ?
C37A C36A C40A C39A . . . . -0.1(14) ?
Fe1A C36A C40A C39A . . . . 59.9(8) ?
C37A C36A C40A Fe1A . . . . -60.1(9) ?
O2A B1A O1A C21A . . . . -23.(2) ?
C2A B1A O1A C21A . . . . 153.2(16) ?
O1A B1A O2A C22A . . . . -10.(3) ?
C2A B1A O2A C22A . . . . 174.1(15) ?
B1A O1A C21A C22A . . . . 45.2(17) ?
B1A O1A C21A C23A . . . . 163.8(18) ?
B1A O1A C21A C24A . . . . -44.(3) ?
B1A O2A C22A C25A . . . . 178.(2) ?
B1A O2A C22A C21A . . . . 37.7(19) ?
B1A O2A C22A C26A . . . . -59.(2) ?
O1A C21A C22A O2A . . . . -47.5(13) ?
C23A C21A C22A O2A . . . . -146.3(15) ?
C24A C21A C22A O2A . . . . 85.9(13) ?
O1A C21A C22A C25A . . . . -175.(2) ?
C23A C21A C22A C25A . . . . 86.(2) ?
C24A C21A C22A C25A . . . . -42.(2) ?
O1A C21A C22A C26A . . . . 62.1(12) ?
C23A C21A C22A C26A . . . . -36.7(16) ?
C24A C21A C22A C26A . . . . -164.5(12) ?


#=============================================================================
#  end of cif data for "stu10510" (compound 5aj)
#=============================================================================
# start Validation Reply Form
_vrf_PLAT088_stu10506_3bm        
;
PROBLEM: Poor Data / Parameter Ratio ....................       7.15 Note  
RESPONSE: The entire molecule was found disordered over two positions in 
the asymmetric unit. Several restraints (SADI, SAME, ISOR and SIMU) were 
used in order to improve refinement stability. Furthermore, this structure
contains only light atoms in the molecular formula.
;
# end Validation Reply Form
#=============================================================================
#  end of cif file
#=============================================================================
