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

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

data_PS655_123K
_database_code_depnum_ccdc_archive 'CCDC 1448404'
_audit_update_record             
;
2016-01-19 deposited with the CCDC.
2016-02-02 downloaded from the CCDC.
;
_audit_creation_date             2015-01-19
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 'ps655_123k_0m in C2/c'
_chemical_name_systematic        ?
_chemical_melting_point          ?
_chemical_compound_source        'Pascal Schmidt'


# start Validation Reply Form
_vrf_DIFMX02_PS655_123K          
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*0.75
RESPONSE: No reasonable peaks appeare in the difference map
;

_vrf_PLAT601_PS655_123K          
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 32 Ang3 
RESPONSE: No reasonable peaks appeare in the difference map
;
#end of refcif 


_cell_length_a                   18.5248(15)
_cell_length_b                   15.2275(12)
_cell_length_c                   18.9615(16)
_cell_angle_alpha                90
_cell_angle_beta                 94.102(4)
_cell_angle_gamma                90
_cell_volume                     5335.1(5)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
x,-y,z+1/2
-x,y,-z+1/2
x+1/2,-y+1/2,z+1/2
-x+1/2,y+1/2,-z+1/2

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0181 0.0091 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0090 0.0039 2.0545 23.2185 1.3326 1.0210 1.0979 60.3498 0.7068 0.1403
-0.1932 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0492 0.0322 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            16

# Given Formula = C14 H14 B1 N1 O3 
# Dc =      1.27 Fooo =   2144.00 Mu =      7.18 M =    510.16
# Found Formula = C14 H14 B1 N1 O3 
# Dc =      1.27 FOOO =   2144.00 Mu =      7.18 M =    510.16

_chemical_formula_sum            'C14 H14 B1 N1 O3'
_chemical_formula_moiety         'C14 H14 B1 N1 O3'
_chemical_formula_weight         255.08


_cell_measurement_reflns_used    9838
_cell_measurement_theta_min      4
_cell_measurement_theta_max      68
_cell_measurement_temperature    123

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.100
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.140

_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2144
_exptl_absorpt_coefficient_mu    0.718

# Sheldrick geometric approximatio 0.92 0.93 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_T_max  0.93
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        ?

_diffrn_ambient_temperature      123
_diffrn_reflns_number            17258
_reflns_number_total             4673
_diffrn_reflns_av_R_equivalents  0.020
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 4673 
# Theoretical number of reflections is about 9761 


_diffrn_reflns_theta_min         3.761
_diffrn_reflns_theta_max         68.196
_diffrn_measured_fraction_theta_max 0.954

_diffrn_reflns_theta_full        68.196
_diffrn_measured_fraction_theta_full 0.954


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -22
_reflns_limit_h_max              22
_reflns_limit_k_min              0
_reflns_limit_k_max              17
_reflns_limit_l_min              0
_reflns_limit_l_max              22

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.20
_refine_diff_density_max         1.03


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     4
_refine_ls_number_parameters     427
_oxford_refine_ls_R_factor_ref   0.0402
_refine_ls_wR_factor_ref         0.0884
_refine_ls_goodness_of_fit_ref   0.8971
_refine_ls_shift/su_max          0.0007962
_refine_ls_shift/su_mean         0.0000700


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4673
_refine_ls_R_factor_all          0.0402
_refine_ls_wR_factor_all         0.0884

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                4487
_refine_ls_R_factor_gt           0.0386
_refine_ls_wR_factor_gt          0.0880

# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration .


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    refxyz #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 4.03 6.01 2.70 0.655 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.36694(5) 0.43302(6) 0.74123(4) 0.0282 1.0000 Uani D . . . . .
B2 B 0.34126(7) 0.50766(9) 0.70874(7) 0.0257 1.0000 Uani . . . . . .
O3 O 0.29366(5) 0.50013(6) 0.65130(5) 0.0347 1.0000 Uani D . . . . .
C4 C 0.36068(7) 0.60527(8) 0.73371(6) 0.0254 1.0000 Uani . . . . . .
C5 C 0.41335(7) 0.63558(8) 0.78678(6) 0.0267 1.0000 Uani . . . . . .
C6 C 0.46482(7) 0.58225(9) 0.83054(6) 0.0281 1.0000 Uani . . . . . .
N7 N 0.46439(5) 0.49887(7) 0.83288(5) 0.0278 1.0000 Uani . . . . . .
O8 O 0.52145(5) 0.46486(6) 0.87761(5) 0.0335 1.0000 Uani . . . . . .
C9 C 0.51625(8) 0.37068(10) 0.87567(7) 0.0350 1.0000 Uani . . . . . .
C10 C 0.45600(7) 0.33592(9) 0.91743(7) 0.0330 1.0000 Uani . . . . . .
C11 C 0.44445(7) 0.37139(10) 0.98336(7) 0.0350 1.0000 Uani . . . . . .
C12 C 0.39071(8) 0.33927(12) 1.02337(8) 0.0446 1.0000 Uani . . . . . .
C13 C 0.34843(9) 0.27077(13) 0.99872(9) 0.0516 1.0000 Uani . . . . . .
C14 C 0.35837(9) 0.23484(13) 0.93328(11) 0.0589 1.0000 Uani . . . . . .
C15 C 0.41223(9) 0.26813(11) 0.89180(9) 0.0464 1.0000 Uani . . . . . .
C16 C 0.42003(8) 0.72602(9) 0.80077(7) 0.0352 1.0000 Uani . . . . . .
C17 C 0.37565(9) 0.78706(9) 0.76549(8) 0.0422 1.0000 Uani . . . . . .
C18 C 0.32411(9) 0.75878(9) 0.71452(8) 0.0406 1.0000 Uani . . . . . .
C19 C 0.31795(7) 0.66982(9) 0.69917(7) 0.0317 1.0000 Uani . . . . . .
O20 O 0.34235(5) 0.26072(6) 0.70740(5) 0.0335 1.0000 Uani D . . . . .
B21 B 0.28923(8) 0.25205(9) 0.65471(7) 0.0261 1.0000 Uani . . . . . .
O22 O 0.26242(5) 0.32619(6) 0.62192(5) 0.0299 1.0000 Uani D . . . . .
C23 C 0.26413(6) 0.15437(8) 0.63630(6) 0.0249 1.0000 Uani . . . . . .
C24 C 0.21185(6) 0.12383(8) 0.58323(6) 0.0260 1.0000 Uani . . . . . .
C25 C 0.16580(7) 0.17666(9) 0.53368(7) 0.0290 1.0000 Uani . . . . . .
N26 N 0.16321(5) 0.26013(7) 0.53100(5) 0.0267 1.0000 Uani . . . . . .
O27 O 0.11464(5) 0.28927(6) 0.47573(5) 0.0328 1.0000 Uani . . . . . .
C28 C 0.10806(8) 0.38357(9) 0.47928(7) 0.0322 1.0000 Uani . . . . . .
C29 C 0.06902(7) 0.41389(9) 0.54147(6) 0.0301 1.0000 Uani . . . . . .
C30 C 0.09859(9) 0.47628(10) 0.58762(8) 0.0413 1.0000 Uani . . . . . .
C31 C 0.05837(11) 0.50551(13) 0.64356(9) 0.0555 1.0000 Uani . . . . . .
C32 C -0.00894(9) 0.47079(13) 0.65178(9) 0.0524 1.0000 Uani . . . . . .
C33 C -0.03807(9) 0.40817(13) 0.60640(9) 0.0503 1.0000 Uani . . . . . .
C34 C 0.00043(8) 0.37977(11) 0.55146(8) 0.0397 1.0000 Uani . . . . . .
C35 C 0.19986(7) 0.03320(9) 0.57480(7) 0.0333 1.0000 Uani . . . . . .
C36 C 0.23642(8) -0.02785(9) 0.61758(8) 0.0378 1.0000 Uani . . . . . .
C37 C 0.28648(8) 0.00067(9) 0.66986(8) 0.0362 1.0000 Uani . . . . . .
C38 C 0.29980(7) 0.09000(9) 0.67825(7) 0.0296 1.0000 Uani . . . . . .
H61 H 0.4999(8) 0.6132(10) 0.8588(8) 0.0352 1.0000 Uiso . . . . . .
H92 H 0.5648(9) 0.3524(10) 0.8966(8) 0.0431 1.0000 Uiso . . . . . .
H91 H 0.5077(9) 0.3511(11) 0.8250(9) 0.0444 1.0000 Uiso . . . . . .
H111 H 0.4747(9) 0.4200(11) 1.0026(9) 0.0455 1.0000 Uiso . . . . . .
H121 H 0.3835(10) 0.3664(12) 1.0713(10) 0.0571 1.0000 Uiso . . . . . .
H131 H 0.3113(11) 0.2478(13) 1.0279(10) 0.0645 1.0000 Uiso . . . . . .
H141 H 0.3334(12) 0.1885(15) 0.9163(11) 0.0731 1.0000 Uiso . . . . . .
H151 H 0.4213(10) 0.2444(12) 0.8470(10) 0.0592 1.0000 Uiso . . . . . .
H161 H 0.4563(9) 0.7437(11) 0.8371(9) 0.0448 1.0000 Uiso . . . . . .
H171 H 0.3816(9) 0.8508(12) 0.7770(9) 0.0505 1.0000 Uiso . . . . . .
H181 H 0.2911(9) 0.8002(12) 0.6904(9) 0.0517 1.0000 Uiso . . . . . .
H191 H 0.2802(8) 0.6509(10) 0.6623(8) 0.0382 1.0000 Uiso . . . . . .
H251 H 0.1348(8) 0.1437(10) 0.4998(8) 0.0349 1.0000 Uiso . . . . . .
H281 H 0.1570(9) 0.4112(11) 0.4807(8) 0.0410 1.0000 Uiso . . . . . .
H282 H 0.0811(9) 0.3968(10) 0.4353(9) 0.0412 1.0000 Uiso . . . . . .
H301 H 0.1450(10) 0.4989(12) 0.5787(9) 0.0524 1.0000 Uiso . . . . . .
H311 H 0.0797(11) 0.5454(14) 0.6707(11) 0.0678 1.0000 Uiso . . . . . .
H321 H -0.0364(11) 0.4909(13) 0.6884(11) 0.0665 1.0000 Uiso . . . . . .
H331 H -0.0896(11) 0.3799(13) 0.6118(10) 0.0662 1.0000 Uiso . . . . . .
H341 H -0.0211(9) 0.3369(12) 0.5185(9) 0.0513 1.0000 Uiso . . . . . .
H351 H 0.1647(9) 0.0153(11) 0.5386(9) 0.0425 1.0000 Uiso . . . . . .
H361 H 0.2253(9) -0.0890(12) 0.6109(9) 0.0481 1.0000 Uiso . . . . . .
H371 H 0.3118(9) -0.0427(11) 0.7020(9) 0.0431 1.0000 Uiso . . . . . .
H381 H 0.3358(9) 0.1089(10) 0.7150(8) 0.0383 1.0000 Uiso . . . . . .
H11 H 0.3981(8) 0.4451(11) 0.7744(8) 0.0462 1.0000 Uiso D . . . . .
H221 H 0.2280(8) 0.3156(12) 0.5902(8) 0.0503 1.0000 Uiso D . . . . .
H201 H 0.3496(10) 0.3130(10) 0.7179(9) 0.0529 1.0000 Uiso D . . . . .
H31 H 0.2832(10) 0.4470(10) 0.6425(10) 0.0556 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          0.071969(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . B2 . 1.3623(17) yes
O1 . H11 . 0.843(13) no
B2 . O3 . 1.3562(16) yes
B2 . C4 . 1.5933(18) yes
O3 . H31 . 0.845(14) no
C4 . C5 . 1.4273(17) yes
C4 . C19 . 1.3956(18) yes
C5 . C6 . 1.4642(18) yes
C5 . C16 . 1.4062(18) yes
C6 . N7 . 1.2704(18) yes
C6 . H61 . 0.939(16) no
N7 . O8 . 1.4060(13) yes
O8 . C9 . 1.4377(17) yes
C9 . C10 . 1.510(2) yes
C9 . H92 . 0.997(17) no
C9 . H91 . 1.007(16) no
C10 . C11 . 1.3925(19) yes
C10 . C15 . 1.379(2) yes
C11 . C12 . 1.383(2) yes
C11 . H111 . 0.983(17) no
C12 . C13 . 1.367(2) yes
C12 . H121 . 1.016(18) no
C13 . C14 . 1.380(3) yes
C13 . H131 . 0.978(19) no
C14 . C15 . 1.408(3) yes
C14 . H141 . 0.89(2) no
C15 . H151 . 0.950(19) no
C16 . C17 . 1.381(2) yes
C16 . H161 . 0.965(17) no
C17 . C18 . 1.378(2) yes
C17 . H171 . 0.999(18) no
C18 . C19 . 1.389(2) yes
C18 . H181 . 0.970(18) no
C19 . H191 . 0.996(16) no
O20 . B21 . 1.3577(17) yes
O20 . H201 . 0.828(14) no
B21 . O22 . 1.3652(17) yes
B21 . C23 . 1.5897(18) yes
O22 . H221 . 0.859(13) no
C23 . C24 . 1.4238(17) yes
C23 . C38 . 1.3983(18) yes
C24 . C25 . 1.4640(18) yes
C24 . C35 . 1.4052(18) yes
C25 . N26 . 1.2728(17) yes
C25 . H251 . 0.971(15) no
N26 . O27 . 1.4035(13) yes
O27 . C28 . 1.4431(16) yes
C28 . C29 . 1.4995(18) yes
C28 . H281 . 0.999(16) no
C28 . H282 . 0.963(16) no
C29 . C30 . 1.378(2) yes
C29 . C34 . 1.398(2) yes
C30 . C31 . 1.411(2) yes
C30 . H301 . 0.953(18) no
C31 . C32 . 1.374(3) yes
C31 . H311 . 0.87(2) no
C32 . C33 . 1.369(3) yes
C32 . H321 . 0.94(2) no
C33 . C34 . 1.374(2) yes
C33 . H331 . 1.06(2) no
C34 . H341 . 0.970(18) no
C35 . C36 . 1.379(2) yes
C35 . H351 . 0.952(17) no
C36 . C37 . 1.378(2) yes
C36 . H361 . 0.961(18) no
C37 . C38 . 1.3895(19) yes
C37 . H371 . 0.994(17) no
C38 . H381 . 0.973(16) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
B2 . O1 . H11 . 110.7(12) no
O1 . B2 . O3 . 118.59(11) yes
O1 . B2 . C4 . 125.43(11) yes
O3 . B2 . C4 . 115.95(11) yes
B2 . O3 . H31 . 111.5(13) no
B2 . C4 . C5 . 129.77(11) yes
B2 . C4 . C19 . 114.15(11) yes
C5 . C4 . C19 . 116.06(12) yes
C4 . C5 . C6 . 127.21(11) yes
C4 . C5 . C16 . 119.74(12) yes
C6 . C5 . C16 . 113.04(12) yes
C5 . C6 . N7 . 124.65(11) yes
C5 . C6 . H61 . 116.2(9) no
N7 . C6 . H61 . 119.2(9) no
C6 . N7 . O8 . 112.52(10) yes
N7 . O8 . C9 . 107.82(9) yes
O8 . C9 . C10 . 112.76(11) yes
O8 . C9 . H92 . 102.2(9) no
C10 . C9 . H92 . 111.9(9) no
O8 . C9 . H91 . 109.0(9) no
C10 . C9 . H91 . 109.0(9) no
H92 . C9 . H91 . 111.9(13) no
C9 . C10 . C11 . 120.12(13) yes
C9 . C10 . C15 . 121.04(13) yes
C11 . C10 . C15 . 118.84(14) yes
C10 . C11 . C12 . 121.20(15) yes
C10 . C11 . H111 . 120.4(10) no
C12 . C11 . H111 . 118.4(10) no
C11 . C12 . C13 . 119.98(16) yes
C11 . C12 . H121 . 119.6(10) no
C13 . C12 . H121 . 120.5(10) no
C12 . C13 . C14 . 119.99(16) yes
C12 . C13 . H131 . 119.3(12) no
C14 . C13 . H131 . 120.7(12) no
C13 . C14 . C15 . 120.32(16) yes
C13 . C14 . H141 . 122.6(14) no
C15 . C14 . H141 . 117.0(14) no
C14 . C15 . C10 . 119.65(16) yes
C14 . C15 . H151 . 122.7(12) no
C10 . C15 . H151 . 117.6(12) no
C5 . C16 . C17 . 121.76(13) yes
C5 . C16 . H161 . 117.1(10) no
C17 . C16 . H161 . 121.1(10) no
C16 . C17 . C18 . 119.19(13) yes
C16 . C17 . H171 . 119.7(10) no
C18 . C17 . H171 . 121.1(10) no
C17 . C18 . C19 . 119.63(14) yes
C17 . C18 . H181 . 120.6(10) no
C19 . C18 . H181 . 119.7(10) no
C4 . C19 . C18 . 123.59(13) yes
C4 . C19 . H191 . 118.2(9) no
C18 . C19 . H191 . 118.2(9) no
B21 . O20 . H201 . 111.4(13) no
O20 . B21 . O22 . 118.41(12) yes
O20 . B21 . C23 . 115.96(11) yes
O22 . B21 . C23 . 125.63(11) yes
B21 . O22 . H221 . 113.0(12) no
B21 . C23 . C24 . 129.37(11) yes
B21 . C23 . C38 . 114.34(11) yes
C24 . C23 . C38 . 116.29(11) yes
C23 . C24 . C25 . 127.57(11) yes
C23 . C24 . C35 . 119.69(12) yes
C25 . C24 . C35 . 112.74(11) yes
C24 . C25 . N26 . 126.36(11) yes
C24 . C25 . H251 . 115.5(9) no
N26 . C25 . H251 . 118.1(9) no
C25 . N26 . O27 . 111.46(10) yes
N26 . O27 . C28 . 109.36(9) yes
O27 . C28 . C29 . 112.97(11) yes
O27 . C28 . H281 . 109.9(9) no
C29 . C28 . H281 . 109.7(9) no
O27 . C28 . H282 . 102.0(9) no
C29 . C28 . H282 . 111.6(9) no
H281 . C28 . H282 . 110.5(13) no
C28 . C29 . C30 . 121.29(13) yes
C28 . C29 . C34 . 119.10(13) yes
C30 . C29 . C34 . 119.59(13) yes
C29 . C30 . C31 . 119.18(16) yes
C29 . C30 . H301 . 117.4(11) no
C31 . C30 . H301 . 123.4(11) no
C30 . C31 . C32 . 119.75(17) yes
C30 . C31 . H311 . 115.0(14) no
C32 . C31 . H311 . 125.3(14) no
C31 . C32 . C33 . 121.12(16) yes
C31 . C32 . H321 . 120.1(12) no
C33 . C32 . H321 . 118.8(12) no
C32 . C33 . C34 . 119.56(16) yes
C32 . C33 . H331 . 122.7(11) no
C34 . C33 . H331 . 117.8(11) no
C29 . C34 . C33 . 120.80(16) yes
C29 . C34 . H341 . 119.9(10) no
C33 . C34 . H341 . 119.3(10) no
C24 . C35 . C36 . 121.88(13) yes
C24 . C35 . H351 . 117.3(10) no
C36 . C35 . H351 . 120.9(10) no
C35 . C36 . C37 . 119.17(13) yes
C35 . C36 . H361 . 118.9(10) no
C37 . C36 . H361 . 121.9(10) no
C36 . C37 . C38 . 119.71(13) yes
C36 . C37 . H371 . 119.7(9) no
C38 . C37 . H371 . 120.6(9) no
C23 . C38 . C37 . 123.25(13) yes
C23 . C38 . H381 . 118.2(9) no
C37 . C38 . H381 . 118.5(9) no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O1 . H11 . N7 . 164.5(17) 0.843 1.793 2.615(2) yes
O22 . H221 . N26 . 162.7(18) 0.859 1.795 2.628(2) yes
O20 . H201 . O1 . 179.4(18) 0.828 1.903 2.731(2) yes
O3 . H31 . O22 . 178.3(18) 0.845 1.914 2.759(2) yes




