# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 2201115'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 230abek17
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   17.0718(3)
_cell_length_b                   21.7958(5)
_cell_length_c                   16.8889(4)
_cell_angle_alpha                90
_cell_angle_beta                 91.0545(17)
_cell_angle_gamma                90
_cell_volume                     6283.2(2)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,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'
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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
K 0.3868 1.0657 8.2186 12.7949 7.4398 0.7748 1.0519 213.1870 0.8659 41.6841
1.4228 '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'
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'


_cell_formula_units_Z            4

# Given Formula = C20 H30 B1 F2 K1 N1 O8 
# Dc =      0.53 Fooo =   2544.00 Mu =      9.46 M =    500.37
# Found Formula = C52 H74 B4 F4 K2 N4 O16 
# Dc =      1.28 FOOO =   2544.00 Mu =     19.89 M =   1208.61

_chemical_formula_sum            'C52 H74 B4 F4 K2 N4 O16'
_chemical_formula_moiety         'C52 H74 B4 F4 K2 N4 O16'
_chemical_compound_source        ?
_chemical_formula_weight         1208.61


_cell_measurement_reflns_used    10400
_cell_measurement_theta_min      3
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.130
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.220

_exptl_crystal_density_diffrn    1.278
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             2544
_exptl_absorpt_coefficient_mu    1.989

# Sheldrick geometric approximatio 0.73 0.77 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.77
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
_diffrn_reflns_number            40081
_reflns_number_total             13013
_diffrn_reflns_av_R_equivalents  0.053
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 13013 
# Theoretical number of reflections is about 26273 


_diffrn_reflns_theta_min         3.289
_diffrn_reflns_theta_max         76.098
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        74.576
_diffrn_measured_fraction_theta_full 0.996


_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -21
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              27
_reflns_limit_l_min              0
_reflns_limit_l_max              21

_oxford_diffrn_Wilson_B_factor   2.99
_oxford_diffrn_Wilson_scale      0.12

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

_refine_diff_density_min         -0.44
_refine_diff_density_max         0.81


# 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>-3.0\s(I)
_refine_ls_number_reflns         12960
_refine_ls_number_restraints     0
_refine_ls_number_parameters     739
_oxford_refine_ls_R_factor_ref   0.0734
_refine_ls_wR_factor_ref         0.1652
_refine_ls_goodness_of_fit_ref   0.9561
_refine_ls_shift/su_max          0.0009566
_refine_ls_shift/su_mean         0.0000385


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        12960
_refine_ls_R_factor_all          0.0734
_refine_ls_wR_factor_all         0.1652

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                10353
_refine_ls_R_factor_gt           0.0601
_refine_ls_wR_factor_gt          0.1513

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 5.34P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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
K1 K 0.95705(3) 0.75545(3) 0.67474(3) 0.0356 1.0000 Uani . . . . . .
K2 K 0.45532(3) 0.76832(3) 0.64477(3) 0.0381 1.0000 Uani . . . . . .
F3 F 0.60913(10) 0.78710(8) 0.67269(10) 0.0490 1.0000 Uani . . . . . .
B4 B 0.62146(16) 0.77098(14) 0.75517(17) 0.0367 1.0000 Uani . . . . . .
F5 F 0.55909(11) 0.73208(9) 0.77725(12) 0.0570 1.0000 Uani . . . . . .
O6 O 0.69683(11) 0.73953(9) 0.75910(12) 0.0443 1.0000 Uani . . . . . .
B7 B 0.76391(15) 0.76403(13) 0.78767(16) 0.0320 1.0000 Uani . . . . . .
O8 O 0.83345(11) 0.73386(10) 0.78233(13) 0.0482 1.0000 Uani . . . . . .
C9 C 0.76473(14) 0.82926(12) 0.82799(14) 0.0334 1.0000 Uani . . . . . .
C10 C 0.69236(13) 0.86021(11) 0.83692(13) 0.0294 1.0000 Uani . . . . . .
C11 C 0.62056(14) 0.83433(12) 0.80731(15) 0.0360 1.0000 Uani . . . . . .
C12 C 0.55173(15) 0.86565(14) 0.81887(17) 0.0438 1.0000 Uani . . . . . .
C13 C 0.55114(17) 0.92379(15) 0.85829(19) 0.0497 1.0000 Uani . . . . . .
C14 C 0.61955(16) 0.94890(13) 0.88516(17) 0.0430 1.0000 Uani . . . . . .
C15 C 0.69175(15) 0.91923(12) 0.87590(15) 0.0363 1.0000 Uani . . . . . .
C16 C 0.76386(16) 0.94385(12) 0.90260(15) 0.0383 1.0000 Uani . . . . . .
C17 C 0.83252(16) 0.91408(14) 0.89263(17) 0.0450 1.0000 Uani . . . . . .
C18 C 0.83306(14) 0.85520(13) 0.85623(15) 0.0379 1.0000 Uani . . . . . .
F19 F 0.11322(8) 0.73789(7) 0.65471(8) 0.0380 1.0000 Uani . . . . . .
B20 B 0.12199(15) 0.74687(13) 0.57070(16) 0.0314 1.0000 Uani . . . . . .
F21 F 0.05739(9) 0.78349(8) 0.54441(10) 0.0443 1.0000 Uani . . . . . .
O22 O 0.19559(10) 0.78009(8) 0.56032(11) 0.0374 1.0000 Uani . . . . . .
B23 B 0.26148(15) 0.75434(13) 0.53374(16) 0.0321 1.0000 Uani . . . . . .
O24 O 0.33075(10) 0.78595(9) 0.53242(12) 0.0416 1.0000 Uani . . . . . .
C25 C 0.26231(13) 0.68649(11) 0.50174(13) 0.0298 1.0000 Uani . . . . . .
C26 C 0.19058(12) 0.65246(10) 0.50025(12) 0.0267 1.0000 Uani . . . . . .
C27 C 0.12065(13) 0.67969(11) 0.52827(13) 0.0289 1.0000 Uani . . . . . .
C28 C 0.05235(14) 0.64607(12) 0.52261(14) 0.0349 1.0000 Uani . . . . . .
C29 C 0.05119(15) 0.58509(13) 0.49325(16) 0.0392 1.0000 Uani . . . . . .
C30 C 0.11874(15) 0.55830(12) 0.46811(15) 0.0363 1.0000 Uani . . . . . .
C31 C 0.18997(13) 0.59115(11) 0.46973(13) 0.0304 1.0000 Uani . . . . . .
C32 C 0.26059(15) 0.56631(12) 0.44079(15) 0.0364 1.0000 Uani . . . . . .
C33 C 0.32840(15) 0.59934(13) 0.44236(16) 0.0393 1.0000 Uani . . . . . .
C34 C 0.32941(13) 0.65973(12) 0.47303(15) 0.0352 1.0000 Uani . . . . . .
O35 O 0.53114(11) 0.72083(13) 0.51423(14) 0.0596 1.0000 Uani . . . . . .
C36 C 0.5788(2) 0.7669(2) 0.4803(2) 0.0736 1.0000 Uani . . . . . .
C37 C 0.5301(2) 0.8206(2) 0.4581(2) 0.0730 1.0000 Uani . . . . . .
O38 O 0.50599(13) 0.85105(13) 0.52748(14) 0.0594 1.0000 Uani . . . . . .
C39 C 0.4627(2) 0.9052(2) 0.5107(3) 0.0782 1.0000 Uani . . . . . .
C40 C 0.4363(2) 0.93155(17) 0.5860(3) 0.0763 1.0000 Uani . . . . . .
O41 O 0.38130(13) 0.89092(10) 0.61985(15) 0.0559 1.0000 Uani . . . . . .
C42 C 0.3496(2) 0.91404(17) 0.6906(3) 0.0683 1.0000 Uani . . . . . .
C43 C 0.29522(18) 0.86822(19) 0.7238(2) 0.0622 1.0000 Uani . . . . . .
O44 O 0.33882(11) 0.81475(12) 0.74616(13) 0.0529 1.0000 Uani . . . . . .
C45 C 0.28889(17) 0.7694(2) 0.77919(19) 0.0615 1.0000 Uani . . . . . .
C46 C 0.3369(2) 0.7155(2) 0.8032(2) 0.0643 1.0000 Uani . . . . . .
O47 O 0.36307(12) 0.68428(11) 0.73439(13) 0.0529 1.0000 Uani . . . . . .
C48 C 0.4072(2) 0.63056(18) 0.7517(3) 0.0694 1.0000 Uani . . . . . .
C49 C 0.4359(2) 0.60343(16) 0.6762(3) 0.0731 1.0000 Uani . . . . . .
O50 O 0.48999(13) 0.64392(10) 0.64270(15) 0.0587 1.0000 Uani . . . . . .
C51 C 0.5232(2) 0.62170(18) 0.5710(3) 0.0719 1.0000 Uani . . . . . .
C52 C 0.57663(19) 0.6694(2) 0.5388(2) 0.0721 1.0000 Uani . . . . . .
O53 O 0.87539(12) 0.63433(10) 0.68347(15) 0.0540 1.0000 Uani . . . . . .
C54 C 0.83993(18) 0.61826(17) 0.6087(2) 0.0620 1.0000 Uani . . . . . .
C55 C 0.79033(17) 0.6691(2) 0.5808(2) 0.0686 1.0000 Uani . . . . . .
O56 O 0.83838(11) 0.72124(13) 0.56507(14) 0.0580 1.0000 Uani . . . . . .
C57 C 0.7940(2) 0.7704(2) 0.5322(2) 0.0733 1.0000 Uani . . . . . .
C58 C 0.8459(2) 0.8251(2) 0.5203(2) 0.0716 1.0000 Uani . . . . . .
O59 O 0.86963(12) 0.84888(12) 0.59430(13) 0.0544 1.0000 Uani . . . . . .
C60 C 0.9143(2) 0.90478(18) 0.5887(3) 0.0679 1.0000 Uani . . . . . .
C61 C 0.9437(2) 0.92250(16) 0.6680(3) 0.0647 1.0000 Uani . . . . . .
O62 O 0.99787(12) 0.87772(10) 0.69437(14) 0.0523 1.0000 Uani . . . . . .
C63 C 1.03392(18) 0.89296(14) 0.7683(2) 0.0526 1.0000 Uani . . . . . .
C64 C 1.08454(16) 0.84081(15) 0.79447(18) 0.0482 1.0000 Uani . . . . . .
O65 O 1.03664(10) 0.78968(10) 0.81198(12) 0.0433 1.0000 Uani . . . . . .
C66 C 1.08191(17) 0.73991(16) 0.84240(16) 0.0474 1.0000 Uani . . . . . .
C67 C 1.0297(2) 0.68635(17) 0.85671(18) 0.0532 1.0000 Uani . . . . . .
O68 O 1.00427(12) 0.66152(10) 0.78310(12) 0.0456 1.0000 Uani . . . . . .
C69 C 0.9563(2) 0.60878(15) 0.7926(2) 0.0578 1.0000 Uani . . . . . .
C70 C 0.9261(2) 0.58844(14) 0.7142(2) 0.0592 1.0000 Uani . . . . . .
C71 C 0.6705(3) 0.5664(2) 0.7397(3) 0.0786 1.0000 Uani . . . . . .
N72 N 0.6573(4) 0.5424(2) 0.6831(3) 0.1185 1.0000 Uani . . . . . .
C73 C 0.6960(4) 0.5966(2) 0.8132(4) 0.1028 1.0000 Uani . . . . . .
C74 C 0.6887(2) 0.92004(19) 0.6498(2) 0.0653 1.0000 Uani . . . . . .
C75 C 0.6829(2) 0.94117(18) 0.5693(2) 0.0601 1.0000 Uani . . . . . .
N76 N 0.6792(3) 0.9562(2) 0.5055(2) 0.0957 1.0000 Uani . . . . . .
C77 C 0.1804(2) 0.60195(16) 0.69256(19) 0.0549 1.0000 Uani . . . . . .
C78 C 0.1836(2) 0.57079(16) 0.76755(19) 0.0550 1.0000 Uani . . . . . .
N79 N 0.1861(3) 0.5466(2) 0.8261(2) 0.0981 1.0000 Uani . . . . . .
N80 N 0.8485(3) 0.4928(2) 0.8557(3) 0.1056 1.0000 Uani . . . . . .
C81 C 0.8420(2) 0.46402(18) 0.9109(3) 0.0683 1.0000 Uani . . . . . .
C82 C 0.8296(5) 0.4270(2) 0.9781(3) 0.1146 1.0000 Uani . . . . . .
H121 H 0.4985 0.8506 0.8021 0.0561 1.0000 Uiso R . . . . .
H131 H 0.5006 0.9448 0.8666 0.0646 1.0000 Uiso R . . . . .
H141 H 0.6205 0.9874 0.9127 0.0527 1.0000 Uiso R . . . . .
H161 H 0.7634 0.9822 0.9286 0.0484 1.0000 Uiso R . . . . .
H171 H 0.8821 0.9326 0.9105 0.0606 1.0000 Uiso R . . . . .
H181 H 0.8829 0.8325 0.8513 0.0474 1.0000 Uiso R . . . . .
H281 H 0.0026 0.6638 0.5386 0.0441 1.0000 Uiso R . . . . .
H291 H 0.0011 0.5637 0.4909 0.0500 1.0000 Uiso R . . . . .
H301 H 0.1189 0.5173 0.4482 0.0473 1.0000 Uiso R . . . . .
H321 H 0.2592 0.5264 0.4179 0.0450 1.0000 Uiso R . . . . .
H331 H 0.3769 0.5813 0.4233 0.0503 1.0000 Uiso R . . . . .
H341 H 0.3777 0.6825 0.4739 0.0443 1.0000 Uiso R . . . . .
H362 H 0.6220 0.7791 0.5200 0.0916 1.0000 Uiso R . . . . .
H361 H 0.6057 0.7504 0.4330 0.0920 1.0000 Uiso R . . . . .
H371 H 0.5607 0.8482 0.4234 0.0886 1.0000 Uiso R . . . . .
H372 H 0.4833 0.8064 0.4269 0.0878 1.0000 Uiso R . . . . .
H392 H 0.4952 0.9351 0.4817 0.0933 1.0000 Uiso R . . . . .
H391 H 0.4166 0.8956 0.4774 0.0927 1.0000 Uiso R . . . . .
H401 H 0.4827 0.9378 0.6240 0.0916 1.0000 Uiso R . . . . .
H402 H 0.4097 0.9719 0.5762 0.0921 1.0000 Uiso R . . . . .
H422 H 0.3929 0.9230 0.7299 0.0827 1.0000 Uiso R . . . . .
H421 H 0.3205 0.9527 0.6800 0.0834 1.0000 Uiso R . . . . .
H431 H 0.2656 0.8853 0.7694 0.0762 1.0000 Uiso R . . . . .
H432 H 0.2555 0.8569 0.6822 0.0755 1.0000 Uiso R . . . . .
H452 H 0.2591 0.7861 0.8255 0.0748 1.0000 Uiso R . . . . .
H451 H 0.2477 0.7565 0.7383 0.0748 1.0000 Uiso R . . . . .
H461 H 0.3826 0.7294 0.8365 0.0794 1.0000 Uiso R . . . . .
H462 H 0.3056 0.6869 0.8369 0.0804 1.0000 Uiso R . . . . .
H481 H 0.4518 0.6409 0.7881 0.0834 1.0000 Uiso R . . . . .
H482 H 0.3727 0.6015 0.7792 0.0845 1.0000 Uiso R . . . . .
H491 H 0.4626 0.5643 0.6877 0.0875 1.0000 Uiso R . . . . .
H492 H 0.3911 0.5969 0.6393 0.0868 1.0000 Uiso R . . . . .
H511 H 0.5523 0.5833 0.5834 0.0855 1.0000 Uiso R . . . . .
H512 H 0.4810 0.6129 0.5323 0.0845 1.0000 Uiso R . . . . .
H521 H 0.6142 0.6827 0.5812 0.0864 1.0000 Uiso R . . . . .
H522 H 0.6079 0.6528 0.4940 0.0871 1.0000 Uiso R . . . . .
H542 H 0.8814 0.6103 0.5706 0.0787 1.0000 Uiso R . . . . .
H541 H 0.8079 0.5805 0.6149 0.0790 1.0000 Uiso R . . . . .
H551 H 0.7510 0.6792 0.6226 0.0837 1.0000 Uiso R . . . . .
H552 H 0.7613 0.6579 0.5319 0.0843 1.0000 Uiso R . . . . .
H572 H 0.7506 0.7817 0.5693 0.0880 1.0000 Uiso R . . . . .
H571 H 0.7694 0.7577 0.4825 0.0881 1.0000 Uiso R . . . . .
H581 H 0.8944 0.8135 0.4892 0.0887 1.0000 Uiso R . . . . .
H582 H 0.8180 0.8564 0.4886 0.0893 1.0000 Uiso R . . . . .
H602 H 0.9582 0.8984 0.5518 0.0842 1.0000 Uiso R . . . . .
H601 H 0.8795 0.9381 0.5663 0.0841 1.0000 Uiso R . . . . .
H611 H 0.9700 0.9628 0.6659 0.0839 1.0000 Uiso R . . . . .
H612 H 0.8985 0.9251 0.7061 0.0825 1.0000 Uiso R . . . . .
H632 H 1.0666 0.9304 0.7609 0.0655 1.0000 Uiso R . . . . .
H631 H 0.9922 0.9016 0.8080 0.0647 1.0000 Uiso R . . . . .
H641 H 1.1186 0.8525 0.8414 0.0618 1.0000 Uiso R . . . . .
H642 H 1.1206 0.8314 0.7509 0.0621 1.0000 Uiso R . . . . .
H662 H 1.1104 0.7525 0.8920 0.0603 1.0000 Uiso R . . . . .
H661 H 1.1241 0.7288 0.8033 0.0597 1.0000 Uiso R . . . . .
H671 H 1.0594 0.6549 0.8886 0.0678 1.0000 Uiso R . . . . .
H672 H 0.9834 0.6994 0.8872 0.0676 1.0000 Uiso R . . . . .
H691 H 0.9877 0.5761 0.8192 0.0736 1.0000 Uiso R . . . . .
H692 H 0.9126 0.6188 0.8290 0.0726 1.0000 Uiso R . . . . .
H702 H 0.9727 0.5825 0.6778 0.0732 1.0000 Uiso R . . . . .
H701 H 0.8974 0.5489 0.7197 0.0735 1.0000 Uiso R . . . . .
H732 H 0.6762 0.6385 0.8139 0.1511 1.0000 Uiso R . . . . .
H733 H 0.7550 0.5978 0.8174 0.1518 1.0000 Uiso R . . . . .
H731 H 0.6763 0.5751 0.8603 0.1511 1.0000 Uiso R . . . . .
H771 H 0.1631 0.5734 0.6505 0.0846 1.0000 Uiso R . . . . .
H772 H 0.2309 0.6178 0.6788 0.0845 1.0000 Uiso R . . . . .
H773 H 0.1428 0.6344 0.6944 0.0848 1.0000 Uiso R . . . . .
H241 H 0.3255 0.8208 0.5501 0.0654 1.0000 Uiso R . . . . .
H743 H 0.6511 0.8887 0.6583 0.1006 1.0000 Uiso R . . . . .
H823 H 0.8471 0.3866 0.9690 0.1689 1.0000 Uiso R . . . . .
H822 H 0.7736 0.4254 0.9902 0.1695 1.0000 Uiso R . . . . .
H81 H 0.8261 0.7058 0.7459 0.0767 1.0000 Uiso R . . . . .
H742 H 0.6780 0.9525 0.6867 0.1004 1.0000 Uiso R . . . . .
H821 H 0.8561 0.4426 1.0248 0.1690 1.0000 Uiso R . . . . .
H741 H 0.7409 0.9044 0.6616 0.1004 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          2.083(14)
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
F3 . B4 . 1.448(3) yes
B4 . F5 . 1.416(3) yes
B4 . O6 . 1.458(3) yes
B4 . C11 . 1.638(4) yes
O6 . B7 . 1.345(3) yes
B7 . O8 . 1.362(3) yes
B7 . C9 . 1.576(4) yes
O8 . H81 . 0.875 no
C9 . C10 . 1.418(3) yes
C9 . C18 . 1.374(3) yes
C10 . C11 . 1.431(3) yes
C10 . C15 . 1.445(4) yes
C11 . C12 . 1.376(4) yes
C12 . C13 . 1.432(5) yes
C12 . H121 . 1.002 no
C13 . C14 . 1.360(4) yes
C13 . H131 . 0.990 no
C14 . C15 . 1.403(4) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.409(4) yes
C16 . C17 . 1.353(4) yes
C16 . H161 . 0.944 no
C17 . C18 . 1.423(4) yes
C17 . H171 . 0.980 no
C18 . H181 . 0.989 no
F19 . B20 . 1.443(3) yes
B20 . F21 . 1.426(3) yes
B20 . O22 . 1.464(3) yes
B20 . C27 . 1.630(4) yes
O22 . B23 . 1.342(3) yes
B23 . O24 . 1.369(3) yes
B23 . C25 . 1.575(4) yes
O24 . H241 . 0.822 no
C25 . C26 . 1.432(3) yes
C25 . C34 . 1.381(3) yes
C26 . C27 . 1.422(3) yes
C26 . C31 . 1.432(3) yes
C27 . C28 . 1.379(3) yes
C28 . C29 . 1.419(4) yes
C28 . H281 . 0.976 no
C29 . C30 . 1.367(4) yes
C29 . H291 . 0.975 no
C30 . C31 . 1.411(3) yes
C30 . H301 . 0.955 no
C31 . C32 . 1.417(3) yes
C32 . C33 . 1.363(4) yes
C32 . H321 . 0.952 no
C33 . C34 . 1.414(4) yes
C33 . H331 . 0.977 no
C34 . H341 . 0.962 no
O35 . C36 . 1.420(5) yes
O35 . C52 . 1.420(5) yes
C36 . C37 . 1.478(7) yes
C36 . H362 . 1.022 no
C36 . H361 . 0.998 no
C37 . O38 . 1.415(5) yes
C37 . H371 . 0.996 no
C37 . H372 . 0.998 no
O38 . C39 . 1.418(5) yes
C39 . C40 . 1.474(7) yes
C39 . H392 . 0.991 no
C39 . H391 . 0.981 no
C40 . O41 . 1.419(5) yes
C40 . H401 . 1.019 no
C40 . H402 . 1.002 no
O41 . C42 . 1.414(5) yes
C42 . C43 . 1.480(6) yes
C42 . H422 . 1.004 no
C42 . H421 . 0.992 no
C43 . O44 . 1.430(4) yes
C43 . H431 . 1.001 no
C43 . H432 . 0.998 no
O44 . C45 . 1.426(5) yes
C45 . C46 . 1.484(6) yes
C45 . H452 . 1.008 no
C45 . H451 . 1.016 no
C46 . O47 . 1.426(4) yes
C46 . H461 . 1.000 no
C46 . H462 . 1.004 no
O47 . C48 . 1.420(5) yes
C48 . C49 . 1.496(6) yes
C48 . H481 . 0.996 no
C48 . H482 . 0.988 no
C49 . O50 . 1.404(5) yes
C49 . H491 . 0.985 no
C49 . H492 . 0.988 no
O50 . C51 . 1.432(5) yes
C51 . C52 . 1.493(7) yes
C51 . H511 . 0.993 no
C51 . H512 . 0.983 no
C52 . H521 . 0.995 no
C52 . H522 . 1.000 no
O53 . C54 . 1.433(4) yes
O53 . C70 . 1.415(4) yes
C54 . C55 . 1.467(6) yes
C54 . H542 . 0.982 no
C54 . H541 . 0.994 no
C55 . O56 . 1.430(5) yes
C55 . H551 . 1.007 no
C55 . H552 . 0.987 no
O56 . C57 . 1.420(5) yes
C57 . C58 . 1.500(7) yes
C57 . H572 . 1.011 no
C57 . H571 . 0.972 no
C58 . O59 . 1.406(5) yes
C58 . H581 . 1.021 no
C58 . H582 . 0.984 no
O59 . C60 . 1.441(5) yes
C60 . C61 . 1.473(6) yes
C60 . H602 . 0.995 no
C60 . H601 . 1.007 no
C61 . O62 . 1.411(4) yes
C61 . H611 . 0.988 no
C61 . H612 . 1.015 no
O62 . C63 . 1.421(4) yes
C63 . C64 . 1.490(5) yes
C63 . H632 . 0.997 no
C63 . H631 . 1.006 no
C64 . O65 . 1.417(4) yes
C64 . H641 . 1.007 no
C64 . H642 . 0.988 no
O65 . C66 . 1.423(4) yes
C66 . C67 . 1.491(5) yes
C66 . H662 . 0.999 no
C66 . H661 . 1.015 no
C67 . O68 . 1.417(4) yes
C67 . H671 . 1.003 no
C67 . H672 . 0.993 no
O68 . C69 . 1.422(4) yes
C69 . C70 . 1.480(5) yes
C69 . H691 . 0.993 no
C69 . H692 . 1.000 no
C70 . H702 . 1.023 no
C70 . H701 . 0.996 no
C71 . N72 . 1.109(7) yes
C71 . C73 . 1.465(8) yes
C73 . H732 . 0.974 no
C73 . H733 . 1.009 no
C73 . H731 . 0.987 no
C74 . C75 . 1.438(5) yes
C74 . H743 . 0.950 no
C74 . H742 . 0.961 no
C74 . H741 . 0.972 no
C75 . N76 . 1.126(5) yes
C77 . C78 . 1.437(4) yes
C77 . H771 . 0.985 no
C77 . H772 . 0.962 no
C77 . H773 . 0.955 no
C78 . N79 . 1.121(5) yes
N80 . C81 . 1.131(6) yes
C81 . C82 . 1.412(6) yes
C82 . H823 . 0.943 no
C82 . H822 . 0.983 no
C82 . H821 . 0.963 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
F3 . B4 . F5 . 107.6(2) yes
F3 . B4 . O6 . 105.7(2) yes
F5 . B4 . O6 . 111.9(2) yes
F3 . B4 . C11 . 108.1(2) yes
F5 . B4 . C11 . 110.4(2) yes
O6 . B4 . C11 . 112.9(2) yes
B4 . O6 . B7 . 125.1(2) yes
O6 . B7 . O8 . 121.5(2) yes
O6 . B7 . C9 . 120.9(2) yes
O8 . B7 . C9 . 117.6(2) yes
B7 . O8 . H81 . 105.7 no
B7 . C9 . C10 . 118.3(2) yes
B7 . C9 . C18 . 121.5(2) yes
C10 . C9 . C18 . 120.2(2) yes
C9 . C10 . C11 . 121.2(2) yes
C9 . C10 . C15 . 119.0(2) yes
C11 . C10 . C15 . 119.8(2) yes
B4 . C11 . C10 . 120.2(2) yes
B4 . C11 . C12 . 120.7(2) yes
C10 . C11 . C12 . 118.9(3) yes
C11 . C12 . C13 . 121.2(3) yes
C11 . C12 . H121 . 124.8 no
C13 . C12 . H121 . 114.0 no
C12 . C13 . C14 . 119.9(3) yes
C12 . C13 . H131 . 119.3 no
C14 . C13 . H131 . 120.8 no
C13 . C14 . C15 . 121.9(3) yes
C13 . C14 . H141 . 121.3 no
C15 . C14 . H141 . 116.8 no
C10 . C15 . C14 . 118.3(2) yes
C10 . C15 . C16 . 118.1(2) yes
C14 . C15 . C16 . 123.6(3) yes
C15 . C16 . C17 . 122.1(2) yes
C15 . C16 . H161 . 118.1 no
C17 . C16 . H161 . 119.8 no
C16 . C17 . C18 . 119.9(2) yes
C16 . C17 . H171 . 120.6 no
C18 . C17 . H171 . 119.4 no
C17 . C18 . C9 . 120.6(2) yes
C17 . C18 . H181 . 120.0 no
C9 . C18 . H181 . 119.4 no
F19 . B20 . F21 . 106.77(19) yes
F19 . B20 . O22 . 106.83(19) yes
F21 . B20 . O22 . 110.3(2) yes
F19 . B20 . C27 . 108.0(2) yes
F21 . B20 . C27 . 111.19(19) yes
O22 . B20 . C27 . 113.38(19) yes
B20 . O22 . B23 . 124.1(2) yes
O22 . B23 . O24 . 121.6(2) yes
O22 . B23 . C25 . 121.4(2) yes
O24 . B23 . C25 . 117.0(2) yes
B23 . O24 . H241 . 111.0 no
B23 . C25 . C26 . 118.6(2) yes
B23 . C25 . C34 . 122.0(2) yes
C26 . C25 . C34 . 119.3(2) yes
C25 . C26 . C27 . 120.1(2) yes
C25 . C26 . C31 . 119.4(2) yes
C27 . C26 . C31 . 120.6(2) yes
B20 . C27 . C26 . 121.07(19) yes
B20 . C27 . C28 . 120.8(2) yes
C26 . C27 . C28 . 118.0(2) yes
C27 . C28 . C29 . 121.9(2) yes
C27 . C28 . H281 . 120.6 no
C29 . C28 . H281 . 117.5 no
C28 . C29 . C30 . 120.2(2) yes
C28 . C29 . H291 . 118.0 no
C30 . C29 . H291 . 121.9 no
C29 . C30 . C31 . 120.6(2) yes
C29 . C30 . H301 . 121.1 no
C31 . C30 . H301 . 118.3 no
C26 . C31 . C30 . 118.8(2) yes
C26 . C31 . C32 . 118.7(2) yes
C30 . C31 . C32 . 122.5(2) yes
C31 . C32 . C33 . 121.3(2) yes
C31 . C32 . H321 . 118.3 no
C33 . C32 . H321 . 120.4 no
C32 . C33 . C34 . 120.2(2) yes
C32 . C33 . H331 . 120.4 no
C34 . C33 . H331 . 119.4 no
C33 . C34 . C25 . 121.1(2) yes
C33 . C34 . H341 . 119.3 no
C25 . C34 . H341 . 119.6 no
C36 . O35 . C52 . 111.2(3) yes
O35 . C36 . C37 . 109.8(3) yes
O35 . C36 . H362 . 109.3 no
C37 . C36 . H362 . 111.0 no
O35 . C36 . H361 . 110.1 no
C37 . C36 . H361 . 110.3 no
H362 . C36 . H361 . 106.3 no
C36 . C37 . O38 . 109.4(3) yes
C36 . C37 . H371 . 109.3 no
O38 . C37 . H371 . 111.5 no
C36 . C37 . H372 . 109.3 no
O38 . C37 . H372 . 109.8 no
H371 . C37 . H372 . 107.5 no
C37 . O38 . C39 . 112.6(3) yes
O38 . C39 . C40 . 108.6(3) yes
O38 . C39 . H392 . 110.6 no
C40 . C39 . H392 . 110.6 no
O38 . C39 . H391 . 110.4 no
C40 . C39 . H391 . 108.8 no
H392 . C39 . H391 . 107.9 no
C39 . C40 . O41 . 108.6(3) yes
C39 . C40 . H401 . 110.4 no
O41 . C40 . H401 . 110.0 no
C39 . C40 . H402 . 110.2 no
O41 . C40 . H402 . 108.2 no
H401 . C40 . H402 . 109.4 no
C40 . O41 . C42 . 112.6(3) yes
O41 . C42 . C43 . 109.4(3) yes
O41 . C42 . H422 . 109.8 no
C43 . C42 . H422 . 110.0 no
O41 . C42 . H421 . 110.3 no
C43 . C42 . H421 . 109.0 no
H422 . C42 . H421 . 108.3 no
C42 . C43 . O44 . 108.8(3) yes
C42 . C43 . H431 . 111.7 no
O44 . C43 . H431 . 111.5 no
C42 . C43 . H432 . 108.8 no
O44 . C43 . H432 . 109.2 no
H431 . C43 . H432 . 106.7 no
C43 . O44 . C45 . 110.9(3) yes
O44 . C45 . C46 . 109.0(2) yes
O44 . C45 . H452 . 111.5 no
C46 . C45 . H452 . 110.9 no
O44 . C45 . H451 . 109.6 no
C46 . C45 . H451 . 109.8 no
H452 . C45 . H451 . 106.0 no
C45 . C46 . O47 . 109.5(3) yes
C45 . C46 . H461 . 109.6 no
O47 . C46 . H461 . 110.4 no
C45 . C46 . H462 . 110.4 no
O47 . C46 . H462 . 110.1 no
H461 . C46 . H462 . 106.7 no
C46 . O47 . C48 . 113.5(3) yes
O47 . C48 . C49 . 109.4(3) yes
O47 . C48 . H481 . 109.7 no
C49 . C48 . H481 . 111.0 no
O47 . C48 . H482 . 107.9 no
C49 . C48 . H482 . 110.8 no
H481 . C48 . H482 . 108.0 no
C48 . C49 . O50 . 108.8(3) yes
C48 . C49 . H491 . 109.3 no
O50 . C49 . H491 . 108.5 no
C48 . C49 . H492 . 109.4 no
O50 . C49 . H492 . 110.1 no
H491 . C49 . H492 . 110.5 no
C49 . O50 . C51 . 113.7(3) yes
O50 . C51 . C52 . 109.1(3) yes
O50 . C51 . H511 . 108.0 no
C52 . C51 . H511 . 111.0 no
O50 . C51 . H512 . 109.3 no
C52 . C51 . H512 . 109.9 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . O35 . 108.7(3) yes
C51 . C52 . H521 . 109.2 no
O35 . C52 . H521 . 108.8 no
C51 . C52 . H522 . 111.1 no
O35 . C52 . H522 . 111.2 no
H521 . C52 . H522 . 107.7 no
C54 . O53 . C70 . 113.3(3) yes
O53 . C54 . C55 . 109.3(2) yes
O53 . C54 . H542 . 108.9 no
C55 . C54 . H542 . 109.9 no
O53 . C54 . H541 . 109.5 no
C55 . C54 . H541 . 110.0 no
H542 . C54 . H541 . 109.1 no
C54 . C55 . O56 . 109.3(2) yes
C54 . C55 . H551 . 109.2 no
O56 . C55 . H551 . 110.3 no
C54 . C55 . H552 . 111.1 no
O56 . C55 . H552 . 108.8 no
H551 . C55 . H552 . 108.1 no
C55 . O56 . C57 . 111.7(3) yes
O56 . C57 . C58 . 109.9(3) yes
O56 . C57 . H572 . 109.5 no
C58 . C57 . H572 . 109.3 no
O56 . C57 . H571 . 110.0 no
C58 . C57 . H571 . 110.9 no
H572 . C57 . H571 . 107.2 no
C57 . C58 . O59 . 109.6(3) yes
C57 . C58 . H581 . 111.0 no
O59 . C58 . H581 . 108.9 no
C57 . C58 . H582 . 110.0 no
O59 . C58 . H582 . 110.8 no
H581 . C58 . H582 . 106.4 no
C58 . O59 . C60 . 113.5(3) yes
O59 . C60 . C61 . 109.5(3) yes
O59 . C60 . H602 . 109.2 no
C61 . C60 . H602 . 111.0 no
O59 . C60 . H601 . 109.0 no
C61 . C60 . H601 . 110.0 no
H602 . C60 . H601 . 108.1 no
C60 . C61 . O62 . 108.4(3) yes
C60 . C61 . H611 . 110.4 no
O62 . C61 . H611 . 109.4 no
C60 . C61 . H612 . 109.9 no
O62 . C61 . H612 . 109.9 no
H611 . C61 . H612 . 108.9 no
C61 . O62 . C63 . 112.7(3) yes
O62 . C63 . C64 . 108.8(2) yes
O62 . C63 . H632 . 108.4 no
C64 . C63 . H632 . 109.7 no
O62 . C63 . H631 . 109.2 no
C64 . C63 . H631 . 111.1 no
H632 . C63 . H631 . 109.6 no
C63 . C64 . O65 . 109.2(2) yes
C63 . C64 . H641 . 111.3 no
O65 . C64 . H641 . 111.2 no
C63 . C64 . H642 . 107.6 no
O65 . C64 . H642 . 111.2 no
H641 . C64 . H642 . 106.3 no
C64 . O65 . C66 . 111.3(2) yes
O65 . C66 . C67 . 109.5(2) yes
O65 . C66 . H662 . 110.3 no
C67 . C66 . H662 . 111.2 no
O65 . C66 . H661 . 109.5 no
C67 . C66 . H661 . 110.6 no
H662 . C66 . H661 . 105.7 no
C66 . C67 . O68 . 109.3(2) yes
C66 . C67 . H671 . 108.9 no
O68 . C67 . H671 . 110.7 no
C66 . C67 . H672 . 110.1 no
O68 . C67 . H672 . 109.3 no
H671 . C67 . H672 . 108.5 no
C67 . O68 . C69 . 112.2(2) yes
O68 . C69 . C70 . 109.4(3) yes
O68 . C69 . H691 . 108.9 no
C70 . C69 . H691 . 111.5 no
O68 . C69 . H692 . 109.2 no
C70 . C69 . H692 . 111.3 no
H691 . C69 . H692 . 106.3 no
C69 . C70 . O53 . 108.5(2) yes
C69 . C70 . H702 . 108.2 no
O53 . C70 . H702 . 110.3 no
C69 . C70 . H701 . 109.8 no
O53 . C70 . H701 . 110.3 no
H702 . C70 . H701 . 109.7 no
N72 . C71 . C73 . 174.5(6) yes
C71 . C73 . H732 . 109.6 no
C71 . C73 . H733 . 110.5 no
H732 . C73 . H733 . 108.8 no
C71 . C73 . H731 . 111.6 no
H732 . C73 . H731 . 108.2 no
H733 . C73 . H731 . 108.1 no
C75 . C74 . H743 . 109.7 no
C75 . C74 . H742 . 111.5 no
H743 . C74 . H742 . 107.1 no
C75 . C74 . H741 . 110.6 no
H743 . C74 . H741 . 109.7 no
H742 . C74 . H741 . 108.1 no
C74 . C75 . N76 . 178.1(5) yes
C78 . C77 . H771 . 110.0 no
C78 . C77 . H772 . 111.3 no
H771 . C77 . H772 . 108.0 no
C78 . C77 . H773 . 109.6 no
H771 . C77 . H773 . 107.4 no
H772 . C77 . H773 . 110.4 no
C77 . C78 . N79 . 179.9(4) yes
N80 . C81 . C82 . 176.7(6) yes
C81 . C82 . H823 . 110.5 no
C81 . C82 . H822 . 110.5 no
H823 . C82 . H822 . 108.1 no
C81 . C82 . H821 . 112.6 no
H823 . C82 . H821 . 108.5 no
H822 . C82 . H821 . 106.6 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
C40 . H402 . N76 2_676 152.43(15) 1.002 2.568 3.487(5) yes
C51 . H511 . N72 . 139.77(15) 0.993 2.594 3.413(5) yes
C73 . H732 . O6 . 142.80(14) 0.974 2.417 3.246(5) yes
C73 . H731 . N76 3_565 154.41(18) 0.987 2.546 3.463(5) yes
O24 . H241 . O41 . 143.99(8) 0.822 2.142 2.848(5) yes
C82 . H823 . O22 4_646 144.52(18) 0.943 2.481 3.295(5) yes
O8 . H81 . O53 . 146.22(8) 0.875 2.068 2.837(5) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 12/06/17 at 11:45:37
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   8,X'S) H   (  81,X'S) 
RIDE C   (  12,X'S) H   ( 121,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  16,X'S) H   ( 161,X'S) 
RIDE C   (  17,X'S) H   ( 171,X'S) 
RIDE C   (  18,X'S) H   ( 181,X'S) 
RIDE O   (  24,X'S) H   ( 241,X'S) 
RIDE C   (  28,X'S) H   ( 281,X'S) 
RIDE C   (  29,X'S) H   ( 291,X'S) 
RIDE C   (  30,X'S) H   ( 301,X'S) 
RIDE C   (  32,X'S) H   ( 321,X'S) 
RIDE C   (  33,X'S) H   ( 331,X'S) 
RIDE C   (  34,X'S) H   ( 341,X'S) 
RIDE C   (  36,X'S) H   ( 362,X'S) H   ( 361,X'S) 
RIDE C   (  37,X'S) H   ( 371,X'S) H   ( 372,X'S) 
RIDE C   (  39,X'S) H   ( 392,X'S) H   ( 391,X'S) 
RIDE C   (  40,X'S) H   ( 401,X'S) H   ( 402,X'S) 
RIDE C   (  42,X'S) H   ( 422,X'S) H   ( 421,X'S) 
RIDE C   (  43,X'S) H   ( 431,X'S) H   ( 432,X'S) 
RIDE C   (  45,X'S) H   ( 452,X'S) H   ( 451,X'S) 
RIDE C   (  46,X'S) H   ( 461,X'S) H   ( 462,X'S) 
RIDE C   (  48,X'S) H   ( 481,X'S) H   ( 482,X'S) 
RIDE C   (  49,X'S) H   ( 491,X'S) H   ( 492,X'S) 
RIDE C   (  51,X'S) H   ( 511,X'S) H   ( 512,X'S) 
RIDE C   (  52,X'S) H   ( 521,X'S) H   ( 522,X'S) 
RIDE C   (  54,X'S) H   ( 542,X'S) H   ( 541,X'S) 
RIDE C   (  55,X'S) H   ( 551,X'S) H   ( 552,X'S) 
RIDE C   (  57,X'S) H   ( 572,X'S) H   ( 571,X'S) 
RIDE C   (  58,X'S) H   ( 581,X'S) H   ( 582,X'S) 
RIDE C   (  60,X'S) H   ( 602,X'S) H   ( 601,X'S) 
RIDE C   (  61,X'S) H   ( 611,X'S) H   ( 612,X'S) 
RIDE C   (  63,X'S) H   ( 632,X'S) H   ( 631,X'S) 
RIDE C   (  64,X'S) H   ( 641,X'S) H   ( 642,X'S) 
RIDE C   (  66,X'S) H   ( 662,X'S) H   ( 661,X'S) 
RIDE C   (  67,X'S) H   ( 671,X'S) H   ( 672,X'S) 
RIDE C   (  69,X'S) H   ( 691,X'S) H   ( 692,X'S) 
RIDE C   (  70,X'S) H   ( 702,X'S) H   ( 701,X'S) 
RIDE C   (  73,X'S) H   ( 732,X'S) H   ( 733,X'S) H   ( 731,X'S) 
RIDE C   (  74,X'S) H   ( 743,X'S) H   ( 742,X'S) H   ( 741,X'S) 
RIDE C   (  77,X'S) H   ( 771,X'S) H   ( 772,X'S) H   ( 773,X'S) 
RIDE C   (  82,X'S) H   ( 823,X'S) H   ( 822,X'S) H   ( 821,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 12/06/17 at 11:45:37
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2201116'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-12
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 231abek17
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   11.9568(2)
_cell_length_b                   11.9568(2)
_cell_length_c                   16.1148(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2303.85(9)

_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m '
_symmetry_space_group_name_Hall  ?
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+1/2,-z+1/2
x,y,-z
-x,-y,z
x+1/2,y+1/2,-z+1/2
-x+1/2,-y+1/2,z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+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'
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'
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'


_cell_formula_units_Z            8

# Given Formula = C10 H10 B2 O3 
# Dc =      1.15 Fooo =    944.00 Mu =      6.60 M =     99.90
# Found Formula = C12 H12 B2 O3 
# Dc =      1.30 FOOO =    944.00 Mu =      7.23 M =    112.92

_chemical_formula_sum            'C12 H12 B2 O3'
_chemical_formula_moiety         'C12 H12 B2 O3'
_chemical_compound_source        ?
_chemical_formula_weight         225.85


_cell_measurement_reflns_used    1775
_cell_measurement_theta_min      5
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       cube
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.160
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_max          0.160

_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             944
_exptl_absorpt_coefficient_mu    0.723

# Sheldrick geometric approximatio 0.89 0.89 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.89
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
_diffrn_reflns_number            3057
_reflns_number_total             1235
_diffrn_reflns_av_R_equivalents  0.018
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 1235 
# Theoretical number of reflections is about 2397 


_diffrn_reflns_theta_min         4.605
_diffrn_reflns_theta_max         75.733
_diffrn_measured_fraction_theta_max 0.984

_diffrn_reflns_theta_full        71.946
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       15
_reflns_limit_h_min              -10
_reflns_limit_h_max              10
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.33
_refine_diff_density_max         0.28


# 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>-3.0\s(I)
_refine_ls_number_reflns         1229
_refine_ls_number_restraints     0
_refine_ls_number_parameters     82
_oxford_refine_ls_R_factor_ref   0.0547
_refine_ls_wR_factor_ref         0.1589
_refine_ls_goodness_of_fit_ref   0.9261
_refine_ls_shift/su_max          0.0003594
_refine_ls_shift/su_mean         0.0000356


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1229
_refine_ls_R_factor_all          0.0547
_refine_ls_wR_factor_all         0.1589

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1124
_refine_ls_R_factor_gt           0.0524
_refine_ls_wR_factor_gt          0.1537

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.11P)² + 2.07P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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 0.22094(10) 0.48135(10) 0.5000 0.0234 1.0000 Uani S T . . . .
B2 B 0.18176(12) 0.52138(12) 0.57488(8) 0.0209 1.0000 Uani . . . . . .
O3 O 0.22404(8) 0.48118(8) 0.64677(6) 0.0269 1.0000 Uani . . . . . .
C4 C 0.30691(13) 0.39465(12) 0.64656(9) 0.0340 1.0000 Uani . . . . . .
C5 C 0.09141(10) 0.61560(10) 0.57707(7) 0.0197 1.0000 Uani . . . . . .
C6 C 0.05015(13) 0.65829(13) 0.5000 0.0181 1.0000 Uani S T . . . .
C7 C -0.03304(14) 0.74364(14) 0.5000 0.0203 1.0000 Uani S T . . . .
C8 C -0.07326(11) 0.78456(12) 0.57707(8) 0.0257 1.0000 Uani . . . . . .
C9 C -0.03313(12) 0.74284(11) 0.65039(8) 0.0276 1.0000 Uani . . . . . .
C10 C 0.04909(11) 0.65781(11) 0.65042(8) 0.0241 1.0000 Uani . . . . . .
H43 H 0.3488 0.4029 0.7000 0.0547 1.0000 Uiso R . . . . .
H42 H 0.3590 0.4063 0.6003 0.0547 1.0000 Uiso R . . . . .
H41 H 0.2728 0.3237 0.6465 0.0543 1.0000 Uiso R . . . . .
H81 H -0.1272 0.8423 0.5741 0.0322 1.0000 Uiso R . . . . .
H91 H -0.0589 0.7704 0.7051 0.0324 1.0000 Uiso R . . . . .
H101 H 0.0760 0.6306 0.7053 0.0289 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          5.3(3)
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 9_556 1.3801(14) yes
O1 . B2 . 1.3801(14) yes
B2 . O3 . 1.3523(16) yes
B2 . C5 . 1.5611(19) yes
O3 . C4 . 1.4325(16) yes
C4 . H43 . 1.001 no
C4 . H42 . 0.981 no
C4 . H41 . 0.941 no
C5 . C6 . 1.4306(13) yes
C5 . C10 . 1.3813(16) yes
C6 . C7 . 1.425(2) yes
C7 . C8 9_556 1.4188(15) yes
C7 . C8 . 1.4188(15) yes
C8 . C9 . 1.3694(19) yes
C8 . H81 . 0.946 no
C9 . C10 . 1.4143(19) yes
C9 . H91 . 0.990 no
C10 . H101 . 0.995 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 9_556 O1 . B2 . 121.93(15) yes
O1 . B2 . O3 . 119.92(12) yes
O1 . B2 . C5 . 120.33(10) yes
O3 . B2 . C5 . 119.73(10) yes
B2 . O3 . C4 . 120.89(11) yes
O3 . C4 . H43 . 105.8 no
O3 . C4 . H42 . 109.8 no
H43 . C4 . H42 . 108.8 no
O3 . C4 . H41 . 110.6 no
H43 . C4 . H41 . 107.8 no
H42 . C4 . H41 . 113.7 no
B2 . C5 . C6 . 118.46(10) yes
B2 . C5 . C10 . 122.45(10) yes
C6 . C5 . C10 . 119.09(12) yes
C5 . C6 . C5 9_556 120.49(15) yes
C5 . C6 . C7 . 119.75(8) yes
C5 9_556 C6 . C7 . 119.75(8) yes
C6 . C7 . C8 9_556 118.92(8) yes
C6 . C7 . C8 . 118.92(8) yes
C8 9_556 C7 . C8 . 122.16(16) yes
C7 . C8 . C9 . 120.72(13) yes
C7 . C8 . H81 . 116.0 no
C9 . C8 . H81 . 123.2 no
C8 . C9 . C10 . 120.38(11) yes
C8 . C9 . H91 . 122.6 no
C10 . C9 . H91 . 117.1 no
C9 . C10 . C5 . 121.14(11) yes
C9 . C10 . H101 . 117.4 no
C5 . C10 . H101 . 121.5 no


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 12/06/17 at 11:51:15
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE C   (   4,X'S) H   (  43,X'S) H   (  42,X'S) H   (  41,X'S) 
RIDE C   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 12/06/17 at 11:51:15
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2201117'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;
_audit_creation_date             2017-06-19
_audit_creation_method           CRYSTALS_ver_14.43

_oxford_structure_analysis_title 233abek17
_chemical_name_systematic        ?
_chemical_melting_point          ?


_cell_length_a                   23.3440(11)
_cell_length_b                   5.0532(2)
_cell_length_c                   16.8609(8)
_cell_angle_alpha                90
_cell_angle_beta                 110.312(5)
_cell_angle_gamma                90
_cell_volume                     1865.26(16)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c '
_symmetry_space_group_name_Hall  ?
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'
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            4

# Given Formula = C20 H20 B4 O8 
# Dc =      1.54 Fooo =    856.00 Mu =      9.46 M =    215.81
# Found Formula = C20 H18 B4 O7 
# Dc =      1.47 FOOO =    856.00 Mu =      8.80 M =    206.80

_chemical_formula_sum            'C20 H18 B4 O7'
_chemical_formula_moiety         'C20 H18 B4 O7'
_chemical_compound_source        ?
_chemical_formula_weight         413.60


_cell_measurement_reflns_used    2253
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_max          0.400

_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             856
_exptl_absorpt_coefficient_mu    0.880

# Sheldrick geometric approximatio 0.84 0.98 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlis, (Oxford Diffraction, 2002)'
_exptl_absorpt_correction_T_min  0.56
_exptl_absorpt_correction_T_max  0.98
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_cell_refinement       'CrysAlis, (Oxford Diffraction, 2002)'
_computing_data_reduction        'CrysAlis, (Oxford Diffraction, 2002)'
_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      150
_diffrn_reflns_number            4526
_reflns_number_total             1920
_diffrn_reflns_av_R_equivalents  0.031
# Number of reflections without Friedels Law is 2802 
# Number of reflections with Friedels Law is 1920 
# Theoretical number of reflections is about 1946 


_diffrn_reflns_theta_min         4.038
_diffrn_reflns_theta_max         75.936
_diffrn_measured_fraction_theta_max 0.985

_diffrn_reflns_theta_full        73.658
_diffrn_measured_fraction_theta_full 0.998


_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_reflns_limit_h_min              -28
_reflns_limit_h_max              27
_reflns_limit_k_min              0
_reflns_limit_k_max              6
_reflns_limit_l_min              0
_reflns_limit_l_max              20

_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00

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

_refine_diff_density_min         -0.34
_refine_diff_density_max         0.35


# 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>-3.0\s(I)
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     2
_refine_ls_number_parameters     143
_oxford_refine_ls_R_factor_ref   0.0551
_refine_ls_wR_factor_ref         0.1540
_refine_ls_goodness_of_fit_ref   0.9518
_refine_ls_shift/su_max          0.0080660
_refine_ls_shift/su_mean         0.0001298


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        1914
_refine_ls_R_factor_all          0.0551
_refine_ls_wR_factor_all         0.1540

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                1686
_refine_ls_R_factor_gt           0.0505
_refine_ls_wR_factor_gt          0.1418

# 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    constr #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.10P)² + 2.32P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# 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 0.54822(5) 1.2381(2) 0.56722(6) 0.0172 1.0000 Uani . . . . . .
B2 B 0.55842(8) 1.1952(3) 0.49179(10) 0.0162 1.0000 Uani . . . . . .
O3 O 0.52773(5) 1.3410(2) 0.42260(7) 0.0207 1.0000 Uani . . . . . .
C4 C 0.60336(7) 0.9744(3) 0.48569(9) 0.0171 1.0000 Uani . . . . . .
C5 C 0.63333(7) 0.8159(3) 0.55850(9) 0.0164 1.0000 Uani . . . . . .
C6 C 0.62202(7) 0.8598(3) 0.63519(9) 0.0173 1.0000 Uani . . . . . .
B7 B 0.57686(8) 1.0849(3) 0.63915(11) 0.0179 1.0000 Uani . . . . . .
O8 O 0.56636(6) 1.1260(2) 0.71132(7) 0.0235 1.0000 Uani . . . . . .
C9 C 0.65179(7) 0.7040(3) 0.70480(10) 0.0200 1.0000 Uani . . . . . .
C10 C 0.69289(8) 0.5041(3) 0.70090(10) 0.0222 1.0000 Uani . . . . . .
C11 C 0.70419(7) 0.4602(3) 0.62751(11) 0.0224 1.0000 Uani . . . . . .
C12 C 0.67484(7) 0.6138(3) 0.55430(10) 0.0187 1.0000 Uani . . . . . .
C13 C 0.68506(8) 0.5740(3) 0.47711(11) 0.0239 1.0000 Uani . . . . . .
C14 C 0.65555(8) 0.7256(3) 0.40731(10) 0.0244 1.0000 Uani . . . . . .
C15 C 0.61486(8) 0.9262(3) 0.41214(10) 0.0214 1.0000 Uani . . . . . .
O16 O 0.500000(10) 1.4726(3) 0.250000(10) 0.0243 1.0000 Uani S T . . . .
H91 H 0.6444 0.7350 0.7575 0.0270 1.0000 Uiso R . . . . .
H101 H 0.7133 0.4013 0.7495 0.0302 1.0000 Uiso R . . . . .
H111 H 0.7310 0.3226 0.6270 0.0306 1.0000 Uiso R . . . . .
H131 H 0.7130 0.4362 0.4733 0.0311 1.0000 Uiso R . . . . .
H141 H 0.6626 0.6976 0.3544 0.0322 1.0000 Uiso R . . . . .
H151 H 0.5942 1.0312 0.3622 0.0294 1.0000 Uiso R . . . . .
H162 H 0.4892 1.3872 0.2054 0.0407 1.0000 Uiso R . . . . .
H31 H 0.5068 1.4726 0.4277 0.0364 1.0000 Uiso R . . . . .
H81 H 0.5482 1.2661 0.7197 0.0397 1.0000 Uiso R . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          3.47(10)
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 . 1.3897(19) yes
O1 . B7 . 1.398(2) yes
B2 . O3 . 1.355(2) yes
B2 . C4 . 1.559(2) yes
O3 . H31 . 0.847 no
C4 . C5 . 1.429(2) yes
C4 . C15 . 1.378(2) yes
C5 . C6 . 1.424(2) yes
C5 . C12 . 1.426(2) yes
C6 . B7 . 1.568(2) yes
C6 . C9 . 1.383(2) yes
B7 . O8 . 1.338(2) yes
O8 . H81 . 0.862 no
C9 . C10 . 1.410(2) yes
C9 . H91 . 0.976 no
C10 . C11 . 1.370(2) yes
C10 . H101 . 0.947 no
C11 . C12 . 1.417(2) yes
C11 . H111 . 0.938 no
C12 . C13 . 1.417(2) yes
C13 . C14 . 1.373(2) yes
C13 . H131 . 0.971 no
C14 . C15 . 1.411(2) yes
C14 . H141 . 0.971 no
C15 . H151 . 0.970 no
O16 . H162 6_655 0.826 no
O16 . H162 . 0.826 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 . B7 . 121.69(12) yes
O1 . B2 . O3 . 119.71(14) yes
O1 . B2 . C4 . 120.32(13) yes
O3 . B2 . C4 . 119.94(13) yes
B2 . O3 . H31 . 119.4 no
B2 . C4 . C5 . 118.98(13) yes
B2 . C4 . C15 . 122.09(14) yes
C5 . C4 . C15 . 118.93(14) yes
C4 . C5 . C6 . 120.20(14) yes
C4 . C5 . C12 . 119.81(14) yes
C6 . C5 . C12 . 119.99(14) yes
C5 . C6 . B7 . 119.40(13) yes
C5 . C6 . C9 . 119.00(14) yes
B7 . C6 . C9 . 121.59(14) yes
C6 . B7 . O1 . 119.40(13) yes
C6 . B7 . O8 . 119.29(14) yes
O1 . B7 . O8 . 121.31(14) yes
B7 . O8 . H81 . 122.2 no
C6 . C9 . C10 . 121.16(15) yes
C6 . C9 . H91 . 119.1 no
C10 . C9 . H91 . 119.7 no
C9 . C10 . C11 . 120.38(15) yes
C9 . C10 . H101 . 120.0 no
C11 . C10 . H101 . 119.7 no
C10 . C11 . C12 . 120.76(15) yes
C10 . C11 . H111 . 117.9 no
C12 . C11 . H111 . 121.4 no
C5 . C12 . C11 . 118.71(15) yes
C5 . C12 . C13 . 118.78(14) yes
C11 . C12 . C13 . 122.51(15) yes
C12 . C13 . C14 . 120.91(15) yes
C12 . C13 . H131 . 119.6 no
C14 . C13 . H131 . 119.5 no
C13 . C14 . C15 . 119.95(15) yes
C13 . C14 . H141 . 120.8 no
C15 . C14 . H141 . 119.3 no
C14 . C15 . C4 . 121.61(15) yes
C14 . C15 . H151 . 119.0 no
C4 . C15 . H151 . 119.4 no
H162 6_655 O16 . H162 . 117.0 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
C15 . H151 . O8 5_574 125.37(5) 0.970 2.525 3.187(2) yes
O16 . H162 . O3 6_655 153.55(5) 0.826 2.068 2.832(2) yes
O3 . H31 . O1 2_686 174.94(5) 0.847 1.967 2.812(2) yes
O8 . H81 . O16 2_686 167.98(5) 0.862 1.915 2.764(2) yes


_iucr_refine_instructions_details_constraints 
;
#
# Punched on 19/06/17 at 14:35:16
#
#LIST     12                                                                    
BLOCK SCALE X'S, U'S 
RIDE O   (   3,X'S) H   (  31,X'S) 
RIDE O   (   8,X'S) H   (  81,X'S) 
RIDE C   (   9,X'S) H   (  91,X'S) 
RIDE C   (  10,X'S) H   ( 101,X'S) 
RIDE C   (  11,X'S) H   ( 111,X'S) 
RIDE C   (  13,X'S) H   ( 131,X'S) 
RIDE C   (  14,X'S) H   ( 141,X'S) 
RIDE C   (  15,X'S) H   ( 151,X'S) 
RIDE O   (  16,X'S) H   ( 162,X'S) 
END                                                                             
;


_iucr_refine_instructions_details_restraints 
;
#
# Punched on 19/06/17 at 14:35:16
#
#LIST     16                                                                    
NO 
REM   HREST   START (DO NOT REMOVE THIS LINE) 
REM   HREST   END (DO NOT REMOVE THIS LINE) 
END                                                                             
;
####################################################################### 
# 
# 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_075abmaf18
_database_code_depnum_ccdc_archive 'CCDC 2201118'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C36 H35 B2 N O2'
_chemical_formula_sum            'C36 H35 B2 N O2'
_chemical_formula_weight         535.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

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

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

_cell_length_a                   19.2644(2)
_cell_length_b                   18.4583(2)
_cell_length_c                   17.1030(2)
_cell_angle_alpha                90
_cell_angle_beta                 91.8270(10)
_cell_angle_gamma                90
_cell_volume                     6078.53(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    11160
_cell_measurement_theta_min      4.7580
_cell_measurement_theta_max      76.1430

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.170
_exptl_crystal_F_000             2272
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.543
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.83974
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            19416
_diffrn_reflns_av_unetI/netI     0.0181
_diffrn_reflns_av_R_equivalents  0.0200
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.524
_diffrn_reflns_theta_max         76.136
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6273
_reflns_number_gt                5602
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0893P)²+3.4994P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6273
_refine_ls_number_parameters     415
_refine_ls_number_restraints     237
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0495
_refine_ls_wR_factor_ref         0.1468
_refine_ls_wR_factor_gt          0.1408
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.49709(5) 0.32436(6) 0.86294(5) 0.0325(2) Uani 1 1 d . . . . .
C1 C 0.53003(6) 0.23430(7) 0.62584(7) 0.0264(3) Uani 1 1 d . . . . .
B1 B 0.50080(7) 0.31350(8) 0.61638(8) 0.0239(3) Uani 1 1 d . . . . .
O2 O 0.42209(5) 0.27524(5) 0.77054(5) 0.0309(2) Uani 1 1 d . . . . .
C2 C 0.56187(6) 0.20276(7) 0.69545(8) 0.0282(3) Uani 1 1 d . . . . .
B2 B 0.49068(8) 0.27900(9) 0.79837(8) 0.0294(3) Uani 1 1 d . . . . .
C4 C 0.59155(8) 0.20204(10) 0.83470(9) 0.0416(4) Uani 1 1 d . . . . .
H4 H 0.585048 0.220512 0.885795 0.050 Uiso 1 1 calc R U . . .
C3 C 0.55059(7) 0.22895(8) 0.77300(8) 0.0311(3) Uani 1 1 d . . . . .
C5 C 0.64221(9) 0.14850(11) 0.82425(10) 0.0488(4) Uani 1 1 d . . . . .
H5 H 0.671157 0.133114 0.867100 0.059 Uiso 1 1 calc R U . . .
C6 C 0.64937(8) 0.11903(9) 0.75240(10) 0.0434(4) Uani 1 1 d . . . . .
H6 H 0.681946 0.081055 0.745785 0.052 Uiso 1 1 calc R U . . .
C7 C 0.60906(7) 0.14389(8) 0.68676(9) 0.0344(3) Uani 1 1 d . . . . .
C8 C 0.61631(8) 0.11093(8) 0.61276(10) 0.0398(3) Uani 1 1 d . . . . .
H8 H 0.646587 0.070676 0.607816 0.048 Uiso 1 1 calc R U . . .
C9 C 0.58046(8) 0.13621(8) 0.54868(9) 0.0387(3) Uani 1 1 d . . . . .
H9 H 0.583454 0.112046 0.499860 0.046 Uiso 1 1 calc R U . . .
C11 C 0.45353(7) 0.32947(7) 0.54094(7) 0.0253(3) Uani 1 1 d . . . . .
C10 C 0.53885(7) 0.19848(7) 0.55523(8) 0.0310(3) Uani 1 1 d . . . . .
H10 H 0.515797 0.216857 0.509469 0.037 Uiso 1 1 calc R U . . .
C12 C 0.38926(7) 0.29454(7) 0.52680(7) 0.0278(3) Uani 1 1 d . . . . .
C13 C 0.34977(8) 0.31007(8) 0.45919(8) 0.0337(3) Uani 1 1 d . . . . .
H13 H 0.305982 0.287087 0.451273 0.040 Uiso 1 1 calc R U . . .
C14 C 0.37248(8) 0.35803(8) 0.40318(8) 0.0369(3) Uani 1 1 d . . . . .
C15 C 0.43662(8) 0.39125(8) 0.41600(8) 0.0346(3) Uani 1 1 d . . . . .
H15 H 0.453392 0.423581 0.377731 0.042 Uiso 1 1 calc R U . . .
C16 C 0.47694(7) 0.37819(7) 0.48378(7) 0.0287(3) Uani 1 1 d . . . . .
C17 C 0.54661(8) 0.41535(8) 0.49310(8) 0.0354(3) Uani 1 1 d . . . . .
H17A H 0.582778 0.379059 0.503943 0.053 Uiso 1 1 calc R U . . .
H17B H 0.545461 0.449831 0.536610 0.053 Uiso 1 1 calc R U . . .
H17C H 0.556778 0.441270 0.444779 0.053 Uiso 1 1 calc R U . . .
C18 C 0.36003(7) 0.24113(8) 0.58423(8) 0.0344(3) Uani 1 1 d . . . . .
H18A H 0.326463 0.209399 0.556904 0.052 Uiso 1 1 calc R U . . .
H18B H 0.336842 0.267540 0.625699 0.052 Uiso 1 1 calc R U . . .
H18C H 0.397859 0.211848 0.607299 0.052 Uiso 1 1 calc R U . . .
C19 C 0.32886(11) 0.37315(11) 0.32978(10) 0.0524(4) Uani 1 1 d . . . . .
H19A H 0.334879 0.423807 0.314242 0.079 Uiso 1 1 calc R U . . .
H19B H 0.279845 0.364132 0.339994 0.079 Uiso 1 1 calc R U . . .
H19C H 0.343631 0.341287 0.287597 0.079 Uiso 1 1 calc R U . . .
C20 C 0.52415(7) 0.37699(7) 0.67327(7) 0.0252(3) Uani 1 1 d . . . . .
C21 C 0.47427(7) 0.42759(7) 0.69919(7) 0.0276(3) Uani 1 1 d . . . . .
C22 C 0.49295(8) 0.47960(8) 0.75495(8) 0.0341(3) Uani 1 1 d . . . . .
H22 H 0.458502 0.511886 0.772881 0.041 Uiso 1 1 calc R U . . .
C23 C 0.56048(8) 0.48566(8) 0.78512(9) 0.0390(3) Uani 1 1 d . . . . .
C24 C 0.61033(8) 0.43997(9) 0.75562(8) 0.0366(3) Uani 1 1 d . . . . .
H24 H 0.657287 0.445458 0.773281 0.044 Uiso 1 1 calc R U . . .
C25 C 0.59386(7) 0.38614(7) 0.70082(7) 0.0292(3) Uani 1 1 d . . . . .
C26 C 0.65372(7) 0.34218(9) 0.67109(9) 0.0358(3) Uani 1 1 d . . . . .
H26A H 0.640720 0.321535 0.619903 0.054 Uiso 1 1 calc R U . . .
H26B H 0.664863 0.302981 0.708037 0.054 Uiso 1 1 calc R U . . .
H26C H 0.694390 0.373531 0.666052 0.054 Uiso 1 1 calc R U . . .
C27 C 0.39977(7) 0.42821(8) 0.66845(8) 0.0317(3) Uani 1 1 d . . . . .
H27A H 0.397801 0.448159 0.615324 0.048 Uiso 1 1 calc R U . . .
H27B H 0.371670 0.458231 0.702543 0.048 Uiso 1 1 calc R U . . .
H27C H 0.381576 0.378621 0.667558 0.048 Uiso 1 1 calc R U . . .
C28 C 0.57836(11) 0.54093(12) 0.84769(12) 0.0611(5) Uani 1 1 d . . . . .
H28A H 0.574010 0.589769 0.825591 0.092 Uiso 1 1 calc R U . . .
H28B H 0.626164 0.533191 0.867206 0.092 Uiso 1 1 calc R U . . .
H28C H 0.546497 0.535708 0.890874 0.092 Uiso 1 1 calc R U . . .
C29 C 0.38579(7) 0.32012(8) 0.81948(8) 0.0308(3) Uani 1 1 d . . . . .
C30 C 0.31568(8) 0.33542(9) 0.81753(9) 0.0398(3) Uani 1 1 d . . . . .
H30 H 0.284592 0.314421 0.779714 0.048 Uiso 1 1 calc R U . . .
C31 C 0.29302(8) 0.38347(9) 0.87422(10) 0.0454(4) Uani 1 1 d . . . . .
H31 H 0.245158 0.395755 0.874970 0.055 Uiso 1 1 calc R U . . .
C32 C 0.33855(9) 0.41383(9) 0.92960(10) 0.0458(4) Uani 1 1 d . . . . .
H32 H 0.321179 0.446369 0.967311 0.055 Uiso 1 1 calc R U . . .
C33 C 0.40914(9) 0.39755(9) 0.93100(9) 0.0406(3) Uani 1 1 d . . . . .
H33 H 0.440592 0.418022 0.968788 0.049 Uiso 1 1 calc R U . . .
C34 C 0.43092(7) 0.35012(8) 0.87458(8) 0.0318(3) Uani 1 1 d . . . . .
C35B C 0.2671(7) 0.6284(5) 1.0348(9) 0.076(4) Uani 0.25 1 d D U P A -2
C36B C 0.2616(7) 0.7051(4) 1.0365(9) 0.101(5) Uani 0.25 1 d D U P A -2
H36A H 0.232787 0.721471 0.991645 0.151 Uiso 0.25 1 calc R U P A -2
H36B H 0.307961 0.726572 1.033875 0.151 Uiso 0.25 1 calc R U P A -2
H36C H 0.240156 0.720084 1.085099 0.151 Uiso 0.25 1 calc R U P A -2
C36A C 0.2877(6) 0.6840(7) 1.1049(9) 0.094(4) Uani 0.25 1 d D U P B -1
H36D H 0.282310 0.719398 1.062525 0.141 Uiso 0.25 1 calc R U P B -1
H36E H 0.333962 0.689051 1.129965 0.141 Uiso 0.25 1 calc R U P B -1
H36F H 0.252241 0.692468 1.143693 0.141 Uiso 0.25 1 calc R U P B -1
C35A C 0.2800(9) 0.6117(7) 1.0735(9) 0.080(4) Uani 0.25 1 d D U P B -1
N1A N 0.2743(2) 0.5619(2) 1.0437(4) 0.107(2) Uani 0.5 1 d . U P B -1
N2A N 0.750000 0.11585(17) 1.000000 0.0755(8) Uani 1 2 d DS TU P . .
C37A C 0.750000 0.05404(18) 1.000000 0.0573(6) Uani 1 2 d DS TU P . .
C38A C 0.750000 -0.0227(2) 1.000000 0.130(2) Uani 1 2 d DS TU P . .
H38A H 0.706756 -0.040424 1.021864 0.124(15) Uiso 0.5 1 calc R U P C -1
H38B H 0.789635 -0.040423 1.031877 0.130(15) Uiso 0.5 1 calc R U P C -1
H38C H 0.753609 -0.040424 0.946260 0.143(16) Uiso 0.5 1 calc R U P C -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C34 1.3809(17) . ?
O1 B2 1.3883(19) . ?
C1 C10 1.3919(18) . ?
C1 C2 1.4443(18) . ?
C1 B1 1.5732(19) . ?
B1 C20 1.5793(18) . ?
B1 C11 1.5830(18) . ?
O2 C29 1.3830(17) . ?
O2 B2 1.3919(17) . ?
C2 C7 1.4275(19) . ?
C2 C3 1.4348(19) . ?
B2 C3 1.551(2) . ?
C4 C3 1.3891(19) . ?
C4 C5 1.404(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.355(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.421(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(2) . ?
C8 C9 1.359(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.408(2) . ?
C9 H9 0.9500 . ?
C11 C12 1.4099(18) . ?
C11 C16 1.4129(17) . ?
C10 H10 0.9500 . ?
C12 C13 1.3935(19) . ?
C12 C18 1.5130(18) . ?
C13 C14 1.386(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(2) . ?
C14 C19 1.514(2) . ?
C15 C16 1.3956(19) . ?
C15 H15 0.9500 . ?
C16 C17 1.5111(19) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C25 1.4191(18) . ?
C20 C21 1.4211(18) . ?
C21 C22 1.3924(19) . ?
C21 C27 1.5126(19) . ?
C22 C23 1.389(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(2) . ?
C23 C28 1.510(2) . ?
C24 C25 1.3954(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.5113(19) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C34 1.378(2) . ?
C29 C30 1.379(2) . ?
C30 C31 1.394(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.378(2) . ?
C33 H33 0.9500 . ?
C35B C36B 1.419(10) . ?
C36B H36A 0.9800 . ?
C36B H36B 0.9800 . ?
C36B H36C 0.9800 . ?
C36A C35A 1.444(13) . ?
C36A H36D 0.9800 . ?
C36A H36E 0.9800 . ?
C36A H36F 0.9800 . ?
C35A N1A 1.055(13) . ?
N2A C37A 1.141(4) . ?
C37A C38A 1.417(5) . ?
C38A H38A 0.9800 . ?
C38A H38B 0.9800 . ?
C38A H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 O1 B2 105.26(11) . . ?
C10 C1 C2 117.61(12) . . ?
C10 C1 B1 113.91(11) . . ?
C2 C1 B1 126.91(11) . . ?
C1 B1 C20 122.16(11) . . ?
C1 B1 C11 116.84(11) . . ?
C20 B1 C11 120.61(11) . . ?
C29 O2 B2 104.83(11) . . ?
C7 C2 C3 117.93(12) . . ?
C7 C2 C1 118.43(12) . . ?
C3 C2 C1 123.60(12) . . ?
O1 B2 O2 111.19(12) . . ?
O1 B2 C3 122.25(12) . . ?
O2 B2 C3 125.55(13) . . ?
C3 C4 C5 122.35(15) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C4 C3 C2 118.86(13) . . ?
C4 C3 B2 114.22(12) . . ?
C2 C3 B2 126.53(12) . . ?
C6 C5 C4 119.28(15) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C5 C6 C7 121.21(14) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C8 C7 C6 120.04(14) . . ?
C8 C7 C2 120.11(14) . . ?
C6 C7 C2 119.84(14) . . ?
C9 C8 C7 120.75(13) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.48(14) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C12 C11 C16 118.06(12) . . ?
C12 C11 B1 122.27(11) . . ?
C16 C11 B1 119.63(11) . . ?
C1 C10 C9 122.84(13) . . ?
C1 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C13 C12 C11 120.10(12) . . ?
C13 C12 C18 117.91(12) . . ?
C11 C12 C18 121.97(12) . . ?
C14 C13 C12 121.94(13) . . ?
C14 C13 H13 119.0 . . ?
C12 C13 H13 119.0 . . ?
C13 C14 C15 118.12(13) . . ?
C13 C14 C19 120.79(15) . . ?
C15 C14 C19 121.09(14) . . ?
C14 C15 C16 121.54(13) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C15 C16 C11 120.21(12) . . ?
C15 C16 C17 118.56(12) . . ?
C11 C16 C17 121.20(12) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C12 C18 H18A 109.5 . . ?
C12 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C12 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C20 C21 117.41(12) . . ?
C25 C20 B1 122.73(11) . . ?
C21 C20 B1 119.85(11) . . ?
C22 C21 C20 120.28(13) . . ?
C22 C21 C27 117.04(12) . . ?
C20 C21 C27 122.68(11) . . ?
C23 C22 C21 121.91(13) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C24 C23 C22 117.89(13) . . ?
C24 C23 C28 121.62(15) . . ?
C22 C23 C28 120.49(15) . . ?
C23 C24 C25 122.19(14) . . ?
C23 C24 H24 118.9 . . ?
C25 C24 H24 118.9 . . ?
C24 C25 C20 120.01(13) . . ?
C24 C25 C26 116.66(12) . . ?
C20 C25 C26 123.27(12) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C21 C27 H27A 109.5 . . ?
C21 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C21 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C34 C29 C30 122.02(14) . . ?
C34 C29 O2 109.54(12) . . ?
C30 C29 O2 128.43(14) . . ?
C29 C30 C31 116.20(15) . . ?
C29 C30 H30 121.9 . . ?
C31 C30 H30 121.9 . . ?
C32 C31 C30 121.75(14) . . ?
C32 C31 H31 119.1 . . ?
C30 C31 H31 119.1 . . ?
C31 C32 C33 121.34(15) . . ?
C31 C32 H32 119.3 . . ?
C33 C32 H32 119.3 . . ?
C34 C33 C32 116.36(16) . . ?
C34 C33 H33 121.8 . . ?
C32 C33 H33 121.8 . . ?
C29 C34 C33 122.33(14) . . ?
C29 C34 O1 109.16(12) . . ?
C33 C34 O1 128.51(14) . . ?
C35B C36B H36A 109.5 . . ?
C35B C36B H36B 109.5 . . ?
H36A C36B H36B 109.5 . . ?
C35B C36B H36C 109.5 . . ?
H36A C36B H36C 109.5 . . ?
H36B C36B H36C 109.5 . . ?
C35A C36A H36D 109.5 . . ?
C35A C36A H36E 109.5 . . ?
H36D C36A H36E 109.5 . . ?
C35A C36A H36F 109.5 . . ?
H36D C36A H36F 109.5 . . ?
H36E C36A H36F 109.5 . . ?
N1A C35A C36A 173.0(16) . . ?
N2A C37A C38A 180.0 . . ?
C37A C38A H38A 109.5 . . ?
C37A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C37A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 B1 C20 -144.61(12) . . . . ?
C2 C1 B1 C20 20.61(19) . . . . ?
C10 C1 B1 C11 28.22(16) . . . . ?
C2 C1 B1 C11 -166.56(12) . . . . ?
C10 C1 C2 C7 9.64(18) . . . . ?
B1 C1 C2 C7 -155.10(12) . . . . ?
C10 C1 C2 C3 -172.60(12) . . . . ?
B1 C1 C2 C3 22.7(2) . . . . ?
C34 O1 B2 O2 -0.89(15) . . . . ?
C34 O1 B2 C3 -170.01(12) . . . . ?
C29 O2 B2 O1 0.40(14) . . . . ?
C29 O2 B2 C3 169.08(12) . . . . ?
C5 C4 C3 C2 -2.0(2) . . . . ?
C5 C4 C3 B2 171.32(16) . . . . ?
C7 C2 C3 C4 7.4(2) . . . . ?
C1 C2 C3 C4 -170.38(13) . . . . ?
C7 C2 C3 B2 -164.98(13) . . . . ?
C1 C2 C3 B2 17.2(2) . . . . ?
O1 B2 C3 C4 33.7(2) . . . . ?
O2 B2 C3 C4 -133.78(15) . . . . ?
O1 B2 C3 C2 -153.61(13) . . . . ?
O2 B2 C3 C2 38.9(2) . . . . ?
C3 C4 C5 C6 -3.5(3) . . . . ?
C4 C5 C6 C7 3.2(3) . . . . ?
C5 C6 C7 C8 -178.41(16) . . . . ?
C5 C6 C7 C2 2.4(2) . . . . ?
C3 C2 C7 C8 173.13(13) . . . . ?
C1 C2 C7 C8 -8.98(19) . . . . ?
C3 C2 C7 C6 -7.7(2) . . . . ?
C1 C2 C7 C6 170.23(13) . . . . ?
C6 C7 C8 C9 -176.99(15) . . . . ?
C2 C7 C8 C9 2.2(2) . . . . ?
C7 C8 C9 C10 3.8(2) . . . . ?
C1 B1 C11 C12 63.30(16) . . . . ?
C20 B1 C11 C12 -123.76(13) . . . . ?
C1 B1 C11 C16 -114.24(13) . . . . ?
C20 B1 C11 C16 58.71(16) . . . . ?
C2 C1 C10 C9 -3.9(2) . . . . ?
B1 C1 C10 C9 162.77(13) . . . . ?
C8 C9 C10 C1 -2.9(2) . . . . ?
C16 C11 C12 C13 -1.95(19) . . . . ?
B1 C11 C12 C13 -179.52(12) . . . . ?
C16 C11 C12 C18 179.61(12) . . . . ?
B1 C11 C12 C18 2.04(19) . . . . ?
C11 C12 C13 C14 1.8(2) . . . . ?
C18 C12 C13 C14 -179.72(13) . . . . ?
C12 C13 C14 C15 -0.2(2) . . . . ?
C12 C13 C14 C19 179.22(15) . . . . ?
C13 C14 C15 C16 -1.2(2) . . . . ?
C19 C14 C15 C16 179.41(15) . . . . ?
C14 C15 C16 C11 1.0(2) . . . . ?
C14 C15 C16 C17 179.07(14) . . . . ?
C12 C11 C16 C15 0.62(19) . . . . ?
B1 C11 C16 C15 178.26(12) . . . . ?
C12 C11 C16 C17 -177.43(12) . . . . ?
B1 C11 C16 C17 0.20(19) . . . . ?
C1 B1 C20 C25 40.30(17) . . . . ?
C11 B1 C20 C25 -132.26(13) . . . . ?
C1 B1 C20 C21 -139.36(12) . . . . ?
C11 B1 C20 C21 48.08(16) . . . . ?
C25 C20 C21 C22 -5.69(18) . . . . ?
B1 C20 C21 C22 173.99(12) . . . . ?
C25 C20 C21 C27 174.14(11) . . . . ?
B1 C20 C21 C27 -6.18(18) . . . . ?
C20 C21 C22 C23 2.2(2) . . . . ?
C27 C21 C22 C23 -177.68(13) . . . . ?
C21 C22 C23 C24 2.7(2) . . . . ?
C21 C22 C23 C28 -177.77(16) . . . . ?
C22 C23 C24 C25 -3.9(2) . . . . ?
C28 C23 C24 C25 176.57(16) . . . . ?
C23 C24 C25 C20 0.2(2) . . . . ?
C23 C24 C25 C26 177.55(14) . . . . ?
C21 C20 C25 C24 4.53(18) . . . . ?
B1 C20 C25 C24 -175.14(12) . . . . ?
C21 C20 C25 C26 -172.61(12) . . . . ?
B1 C20 C25 C26 7.72(19) . . . . ?
B2 O2 C29 C34 0.27(14) . . . . ?
B2 O2 C29 C30 -179.73(14) . . . . ?
C34 C29 C30 C31 0.4(2) . . . . ?
O2 C29 C30 C31 -179.56(13) . . . . ?
C29 C30 C31 C32 -0.3(2) . . . . ?
C30 C31 C32 C33 0.0(2) . . . . ?
C31 C32 C33 C34 0.2(2) . . . . ?
C30 C29 C34 C33 -0.3(2) . . . . ?
O2 C29 C34 C33 179.67(13) . . . . ?
C30 C29 C34 O1 179.15(12) . . . . ?
O2 C29 C34 O1 -0.84(15) . . . . ?
C32 C33 C34 C29 0.0(2) . . . . ?
C32 C33 C34 O1 -179.36(14) . . . . ?
B2 O1 C34 C29 1.04(15) . . . . ?
B2 O1 C34 C33 -179.51(15) . . . . ?

_refine_diff_density_max         0.520
_refine_diff_density_min         -0.391
_refine_diff_density_rms         0.050



####################################################################### 
# 
# 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_148abmaf18
_database_code_depnum_ccdc_archive 'CCDC 2201119'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C46 H56 B2 F K O8'
_chemical_formula_sum            'C46 H56 B2 F K O8'
_chemical_formula_weight         816.62

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.9501(3)
_cell_length_b                   13.2833(2)
_cell_length_c                   17.0325(2)
_cell_angle_alpha                90
_cell_angle_beta                 90.7730(10)
_cell_angle_gamma                90
_cell_volume                     4287.03(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13819
_cell_measurement_theta_min      4.0210
_cell_measurement_theta_max      75.9090

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             1736
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    1.547
_shelx_estimated_absorpt_T_min   0.812
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_T_min  0.85404
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            43862
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.064
_diffrn_reflns_theta_max         74.492
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8759
_reflns_number_gt                7257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+0.9901P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8759
_refine_ls_number_parameters     556
_refine_ls_number_restraints     82
_refine_ls_R_factor_all          0.0470
_refine_ls_R_factor_gt           0.0364
_refine_ls_wR_factor_ref         0.1006
_refine_ls_wR_factor_gt          0.0930
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.015
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.73900(2) 0.65137(2) 0.45993(2) 0.02784(8) Uani 1 1 d D . . . .
F1 F 0.68612(4) 0.56133(6) 0.58598(4) 0.02351(16) Uani 1 1 d . . . . .
O1 O 0.82983(5) 0.63005(7) 0.60744(6) 0.0249(2) Uani 1 1 d . . . . .
O2 O 0.76042(5) 0.53968(7) 0.69995(5) 0.02100(19) Uani 1 1 d . . . . .
O3 O 0.66277(6) 0.85214(8) 0.44129(6) 0.0312(2) Uani 1 1 d . . . . .
O4 O 0.80844(6) 0.84106(8) 0.45253(7) 0.0340(2) Uani 1 1 d . . . . .
O6 O 0.79539(6) 0.48649(10) 0.37868(8) 0.0425(3) Uani 1 1 d . . . . .
O7 O 0.64833(6) 0.49797(8) 0.38050(7) 0.0342(2) Uani 1 1 d . . . . .
O8 O 0.58678(6) 0.67580(8) 0.43536(6) 0.0304(2) Uani 1 1 d . . . . .
C1 C 0.71054(8) 0.38787(10) 0.61866(8) 0.0268(3) Uani 1 1 d . . . . .
C2 C 0.77829(8) 0.36900(11) 0.58437(8) 0.0272(3) Uani 1 1 d . . . . .
C3 C 0.83578(8) 0.43710(11) 0.59575(8) 0.0266(3) Uani 1 1 d . . . . .
C4 C 0.89861(8) 0.41610(13) 0.55906(9) 0.0347(3) Uani 1 1 d . . . . .
H4 H 0.937282 0.460792 0.566375 0.042 Uiso 1 1 calc R U . . .
C5 C 0.90739(9) 0.33035(15) 0.51098(10) 0.0434(4) Uani 1 1 d . . . . .
H5 H 0.950861 0.319593 0.485134 0.052 Uiso 1 1 calc R U . . .
C6 C 0.85389(10) 0.26348(14) 0.50170(10) 0.0420(4) Uani 1 1 d . . . . .
H6 H 0.860531 0.205099 0.470443 0.050 Uiso 1 1 calc R U . . .
C7 C 0.78814(9) 0.27990(12) 0.53823(9) 0.0354(3) Uani 1 1 d . . . . .
C8 C 0.73164(11) 0.21162(12) 0.52836(11) 0.0444(4) Uani 1 1 d . . . . .
H8 H 0.738045 0.152605 0.497767 0.053 Uiso 1 1 calc R U . . .
C9 C 0.66802(11) 0.22919(12) 0.56212(12) 0.0447(4) Uani 1 1 d . . . . .
H9 H 0.630623 0.182158 0.555654 0.054 Uiso 1 1 calc R U . . .
C10 C 0.65780(9) 0.31756(12) 0.60679(10) 0.0353(3) Uani 1 1 d . . . . .
H10 H 0.612988 0.329001 0.629483 0.042 Uiso 1 1 calc R U . . .
C11 C 0.79327(7) 0.69432(10) 0.65352(8) 0.0236(3) Uani 1 1 d . . . . .
C12 C 0.75457(7) 0.64508(10) 0.71041(8) 0.0218(3) Uani 1 1 d . . . . .
C13 C 0.71353(7) 0.69486(11) 0.76401(8) 0.0263(3) Uani 1 1 d . . . . .
H13 H 0.688176 0.659591 0.803112 0.032 Uiso 1 1 calc R U . . .
C14 C 0.71093(8) 0.80007(12) 0.75818(9) 0.0319(3) Uani 1 1 d . . . . .
H14 H 0.683627 0.837542 0.794298 0.038 Uiso 1 1 calc R U . . .
C15 C 0.74784(9) 0.84992(11) 0.70022(10) 0.0341(3) Uani 1 1 d . . . . .
H15 H 0.744249 0.921097 0.696459 0.041 Uiso 1 1 calc R U . . .
C16 C 0.79009(8) 0.79828(11) 0.64728(9) 0.0302(3) Uani 1 1 d . . . . .
H16 H 0.815829 0.833148 0.608275 0.036 Uiso 1 1 calc R U . . .
C17 C 0.89942(7) 0.53206(10) 0.71816(8) 0.0242(3) Uani 1 1 d . . . . .
C18 C 0.95372(7) 0.60491(12) 0.72329(9) 0.0293(3) Uani 1 1 d . . . . .
C19 C 1.00665(7) 0.59816(12) 0.78153(10) 0.0329(3) Uani 1 1 d . . . . .
H19 H 1.041831 0.649062 0.784007 0.039 Uiso 1 1 calc R U . . .
C20 C 1.00960(8) 0.52064(13) 0.83525(9) 0.0327(3) Uani 1 1 d . . . . .
C21 C 0.95834(8) 0.44693(12) 0.82903(9) 0.0313(3) Uani 1 1 d . . . . .
H21 H 0.959496 0.392080 0.864820 0.038 Uiso 1 1 calc R U . . .
C22 C 0.90499(8) 0.45051(11) 0.77189(9) 0.0279(3) Uani 1 1 d . . . . .
C23 C 0.85590(10) 0.36111(12) 0.76838(12) 0.0420(4) Uani 1 1 d . . . . .
H23A H 0.809127 0.383013 0.750024 0.063 Uiso 1 1 calc R U . . .
H23B H 0.852112 0.331408 0.820823 0.063 Uiso 1 1 calc R U . . .
H23C H 0.874570 0.310855 0.732014 0.063 Uiso 1 1 calc R U . . .
C24 C 0.96059(9) 0.69409(16) 0.66860(13) 0.0487(5) Uani 1 1 d . . . . .
H24A H 1.009004 0.719933 0.671319 0.073 Uiso 1 1 calc R U . . .
H24B H 0.927728 0.747100 0.684372 0.073 Uiso 1 1 calc R U . . .
H24C H 0.949502 0.672978 0.614701 0.073 Uiso 1 1 calc R U . . .
C25 C 1.06657(10) 0.51686(16) 0.89849(12) 0.0476(4) Uani 1 1 d . . . . .
H25A H 1.109927 0.547273 0.878610 0.071 Uiso 1 1 calc R U . . .
H25B H 1.075723 0.446648 0.913048 0.071 Uiso 1 1 calc R U . . .
H25C H 1.050892 0.554232 0.944696 0.071 Uiso 1 1 calc R U . . .
C26 C 0.62265(7) 0.50809(10) 0.70900(8) 0.0238(3) Uani 1 1 d . . . . .
C27 C 0.61194(8) 0.44108(11) 0.77259(9) 0.0296(3) Uani 1 1 d . . . . .
C28 C 0.54896(9) 0.44171(12) 0.81473(9) 0.0340(3) Uani 1 1 d . . . . .
H28 H 0.542876 0.394161 0.855749 0.041 Uiso 1 1 calc R U . . .
C29 C 0.49563(8) 0.50924(13) 0.79844(9) 0.0332(3) Uani 1 1 d . . . . .
C30 C 0.70223(9) 0.92917(12) 0.47866(10) 0.0378(4) Uani 1 1 d . . . . .
H30A H 0.707296 0.914570 0.535453 0.045 Uiso 1 1 calc R U . . .
H30B H 0.677666 0.994530 0.472479 0.045 Uiso 1 1 calc R U . . .
C31 C 0.50752(7) 0.58016(11) 0.74035(9) 0.0286(3) Uani 1 1 d . . . . .
H31 H 0.472629 0.630080 0.730403 0.034 Uiso 1 1 calc R U . . .
C32 C 0.56916(7) 0.58085(10) 0.69577(8) 0.0240(3) Uani 1 1 d . . . . .
C33 C 0.57353(8) 0.66455(11) 0.63542(9) 0.0280(3) Uani 1 1 d . . . . .
H33A H 0.570394 0.635729 0.582526 0.042 Uiso 1 1 calc R U . . .
H33B H 0.618529 0.700164 0.641860 0.042 Uiso 1 1 calc R U . . .
H33C H 0.534494 0.711830 0.642901 0.042 Uiso 1 1 calc R U . . .
C34 C 0.66808(10) 0.36799(14) 0.80016(11) 0.0448(4) Uani 1 1 d . . . . .
H34A H 0.673100 0.314157 0.761290 0.067 Uiso 1 1 calc R U . . .
H34B H 0.654451 0.338869 0.850599 0.067 Uiso 1 1 calc R U . . .
H34C H 0.713122 0.403526 0.806478 0.067 Uiso 1 1 calc R U . . .
C35 C 0.42671(10) 0.50653(17) 0.84208(12) 0.0490(4) Uani 1 1 d . . . . .
H35A H 0.395629 0.560086 0.822368 0.073 Uiso 1 1 calc R U . . .
H35B H 0.403898 0.441081 0.833890 0.073 Uiso 1 1 calc R U . . .
H35C H 0.435919 0.516658 0.898285 0.073 Uiso 1 1 calc R U . . .
C36 C 0.77345(10) 0.93416(12) 0.44184(11) 0.0398(4) Uani 1 1 d . . . . .
H36A H 0.768220 0.948867 0.385078 0.048 Uiso 1 1 calc R U . . .
H36B H 0.801562 0.988863 0.466352 0.048 Uiso 1 1 calc R U . . .
C37 C 0.87419(9) 0.84081(14) 0.41253(10) 0.0404(4) Uani 1 1 d . . . . .
H37A H 0.905283 0.894038 0.434426 0.048 Uiso 0.932(4) 1 calc R U P A 1
H37B H 0.866054 0.855191 0.356095 0.048 Uiso 0.932(4) 1 calc R U P A 1
H37C H 0.866778 0.821682 0.356847 0.048 Uiso 0.068(4) 1 calc R U P A 2
H37D H 0.895666 0.908734 0.414313 0.048 Uiso 0.068(4) 1 calc R U P A 2
C40 C 0.85995(10) 0.49629(16) 0.33807(12) 0.0499(5) Uani 1 1 d D . . . .
H40A H 0.850531 0.519019 0.283578 0.060 Uiso 0.932(4) 1 calc R U P A 1
H40B H 0.884129 0.430297 0.335937 0.060 Uiso 0.932(4) 1 calc R U P A 1
H40C H 0.852302 0.513258 0.282004 0.060 Uiso 0.068(4) 1 calc R U P A 2
H40D H 0.889358 0.434901 0.342549 0.060 Uiso 0.068(4) 1 calc R U P A 2
C41 C 0.75177(11) 0.41024(13) 0.34614(12) 0.0457(4) Uani 1 1 d . . . . .
H41A H 0.776224 0.344462 0.349084 0.055 Uiso 1 1 calc R U . . .
H41B H 0.741248 0.425255 0.290265 0.055 Uiso 1 1 calc R U . . .
C42 C 0.68501(10) 0.40603(12) 0.39116(11) 0.0417(4) Uani 1 1 d . . . . .
H42A H 0.655503 0.349259 0.372254 0.050 Uiso 1 1 calc R U . . .
H42B H 0.695706 0.395406 0.447604 0.050 Uiso 1 1 calc R U . . .
C43 C 0.58528(9) 0.49901(12) 0.42444(10) 0.0346(3) Uani 1 1 d . . . . .
H43A H 0.596612 0.495903 0.481295 0.042 Uiso 1 1 calc R U . . .
H43B H 0.555801 0.439949 0.410520 0.042 Uiso 1 1 calc R U . . .
C44 C 0.54634(8) 0.59388(13) 0.40587(10) 0.0350(3) Uani 1 1 d . . . . .
H44A H 0.539503 0.600613 0.348385 0.042 Uiso 1 1 calc R U . . .
H44B H 0.499372 0.592904 0.430628 0.042 Uiso 1 1 calc R U . . .
C45 C 0.55414(9) 0.76946(13) 0.41993(11) 0.0381(4) Uani 1 1 d . . . . .
H45A H 0.503914 0.766893 0.435073 0.046 Uiso 1 1 calc R U . . .
H45B H 0.556321 0.784988 0.363164 0.046 Uiso 1 1 calc R U . . .
C46 C 0.59171(9) 0.84887(12) 0.46604(10) 0.0356(3) Uani 1 1 d . . . . .
H46A H 0.568869 0.914999 0.457149 0.043 Uiso 1 1 calc R U . . .
H46B H 0.589890 0.833155 0.522790 0.043 Uiso 1 1 calc R U . . .
B1 B 0.69168(8) 0.49766(11) 0.65335(9) 0.0220(3) Uani 1 1 d . . . . .
B2 B 0.83506(8) 0.53319(12) 0.65250(9) 0.0229(3) Uani 1 1 d . . . . .
O5 O 0.86940(6) 0.66514(10) 0.38145(8) 0.0371(4) Uani 0.932(4) 1 d D U P A 1
C38 C 0.90932(10) 0.73968(19) 0.42185(13) 0.0398(5) Uani 0.932(4) 1 d D U P A 1
H38A H 0.957604 0.742467 0.400469 0.048 Uiso 0.932(4) 1 calc R U P A 1
H38B H 0.913017 0.722175 0.478255 0.048 Uiso 0.932(4) 1 calc R U P A 1
C39 C 0.90560(12) 0.5705(2) 0.3794(2) 0.0485(6) Uani 0.932(4) 1 d D U P A 1
H39A H 0.916010 0.547204 0.433548 0.058 Uiso 0.932(4) 1 calc R U P A 1
H39B H 0.950806 0.577981 0.351547 0.058 Uiso 0.932(4) 1 calc R U P A 1
O5A O 0.8898(8) 0.6758(14) 0.4288(14) 0.043(3) Uani 0.068(4) 1 d D U P A 2
C38A C 0.9156(16) 0.7758(19) 0.447(2) 0.044(4) Uani 0.068(4) 1 d D U P A 2
H38C H 0.915359 0.786667 0.504990 0.052 Uiso 0.068(4) 1 calc R U P A 2
H38D H 0.964612 0.783905 0.428995 0.052 Uiso 0.068(4) 1 calc R U P A 2
C39A C 0.891(2) 0.584(3) 0.384(3) 0.045(3) Uani 0.068(4) 1 d D U P A 2
H39C H 0.919963 0.543386 0.421463 0.054 Uiso 0.068(4) 1 calc R U P A 2
H39D H 0.925717 0.605325 0.344273 0.054 Uiso 0.068(4) 1 calc R U P 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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F1 2.6649(8) . ?
K1 O6 2.8097(12) . ?
K1 O5 2.8313(13) . ?
K1 O4 2.8462(11) . ?
K1 O8 2.9271(11) . ?
K1 O5A 2.932(14) . ?
K1 O7 2.9786(11) . ?
K1 O1 3.0396(10) . ?
K1 O3 3.0474(11) . ?
K1 C11 3.4877(14) . ?
K1 C14 3.5294(15) 4_575 ?
F1 B1 1.4283(16) . ?
O1 C11 1.3564(17) . ?
O1 B2 1.5007(17) . ?
O2 C12 1.4158(15) . ?
O2 B1 1.6157(17) . ?
O2 B2 1.6409(17) . ?
O3 C30 1.4137(19) . ?
O3 C46 1.4170(19) . ?
O4 C36 1.414(2) . ?
O4 C37 1.428(2) . ?
O6 C41 1.416(2) . ?
O6 C40 1.420(2) . ?
O7 C42 1.4157(19) . ?
O7 C43 1.418(2) . ?
O8 C45 1.4127(19) . ?
O8 C44 1.4190(19) . ?
C1 C10 1.381(2) . ?
C1 C2 1.440(2) . ?
C1 B1 1.615(2) . ?
C2 C3 1.427(2) . ?
C2 C7 1.434(2) . ?
C3 C4 1.381(2) . ?
C3 B2 1.601(2) . ?
C4 C5 1.414(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.356(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.412(3) . ?
C8 C9 1.363(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.414(2) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C16 1.386(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.377(2) . ?
C13 C14 1.402(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.414(2) . ?
C17 C22 1.421(2) . ?
C17 B2 1.6436(19) . ?
C18 C19 1.404(2) . ?
C18 C24 1.514(2) . ?
C19 C20 1.378(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(2) . ?
C20 C25 1.515(2) . ?
C21 C22 1.395(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.509(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C32 1.416(2) . ?
C26 C27 1.4187(19) . ?
C26 B1 1.632(2) . ?
C27 C28 1.401(2) . ?
C27 C34 1.511(2) . ?
C28 C29 1.377(2) . ?
C28 H28 0.9500 . ?
C29 C31 1.387(2) . ?
C29 C35 1.512(2) . ?
C30 C36 1.497(3) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.4017(19) . ?
C31 H31 0.9500 . ?
C32 C33 1.5172(19) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38A 1.31(3) . ?
C37 C38 1.507(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 H37C 0.9900 . ?
C37 H37D 0.9900 . ?
C40 C39 1.483(3) . ?
C40 C39A 1.513(17) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 H40C 0.9900 . ?
C40 H40D 0.9900 . ?
C41 C42 1.489(3) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.492(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.490(2) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O5 C38 1.419(3) . ?
O5 C39 1.432(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
O5A C39A 1.445(17) . ?
O5A C38A 1.450(19) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 K1 O6 101.34(3) . . ?
F1 K1 O5 138.54(3) . . ?
O6 K1 O5 58.51(4) . . ?
F1 K1 O4 127.74(3) . . ?
O6 K1 O4 119.29(4) . . ?
O5 K1 O4 60.98(4) . . ?
F1 K1 O8 77.55(3) . . ?
O6 K1 O8 113.36(4) . . ?
O5 K1 O8 142.19(4) . . ?
O4 K1 O8 110.54(3) . . ?
F1 K1 O5A 125.0(5) . . ?
O6 K1 O5A 67.6(4) . . ?
O4 K1 O5A 56.1(4) . . ?
O8 K1 O5A 157.4(5) . . ?
F1 K1 O7 80.68(3) . . ?
O6 K1 O7 57.58(3) . . ?
O5 K1 O7 109.36(4) . . ?
O4 K1 O7 148.18(3) . . ?
O8 K1 O7 56.61(3) . . ?
O5A K1 O7 123.4(4) . . ?
F1 K1 O1 60.47(3) . . ?
O6 K1 O1 96.87(3) . . ?
O5 K1 O1 84.73(3) . . ?
O4 K1 O1 82.07(3) . . ?
O8 K1 O1 132.41(3) . . ?
O5A K1 O1 67.5(5) . . ?
O7 K1 O1 128.93(3) . . ?
F1 K1 O3 107.08(3) . . ?
O6 K1 O3 144.46(4) . . ?
O5 K1 O3 108.05(3) . . ?
O4 K1 O3 55.91(3) . . ?
O8 K1 O3 54.78(3) . . ?
O5A K1 O3 110.3(4) . . ?
O7 K1 O3 106.36(3) . . ?
O1 K1 O3 115.47(3) . . ?
F1 K1 C11 54.62(3) . . ?
O6 K1 C11 118.94(4) . . ?
O5 K1 C11 100.82(4) . . ?
O4 K1 C11 76.50(3) . . ?
O8 K1 C11 113.23(3) . . ?
O5A K1 C11 83.0(5) . . ?
O7 K1 C11 134.61(3) . . ?
O1 K1 C11 22.68(3) . . ?
O3 K1 C11 95.09(3) . . ?
F1 K1 C14 144.39(3) . 4_575 ?
O6 K1 C14 73.51(4) . 4_575 ?
O5 K1 C14 69.48(4) . 4_575 ?
O4 K1 C14 81.88(3) . 4_575 ?
O8 K1 C14 72.86(3) . 4_575 ?
O5A K1 C14 86.4(5) . 4_575 ?
O7 K1 C14 66.70(3) . 4_575 ?
O1 K1 C14 153.89(3) . 4_575 ?
O3 K1 C14 70.96(3) . 4_575 ?
C11 K1 C14 158.31(4) . 4_575 ?
B1 F1 K1 152.69(8) . . ?
C11 O1 B2 105.92(10) . . ?
C11 O1 K1 97.56(7) . . ?
B2 O1 K1 122.37(8) . . ?
C12 O2 B1 109.84(9) . . ?
C12 O2 B2 100.57(9) . . ?
B1 O2 B2 115.75(9) . . ?
C30 O3 C46 112.79(12) . . ?
C30 O3 K1 109.84(9) . . ?
C46 O3 K1 113.16(8) . . ?
C36 O4 C37 110.57(13) . . ?
C36 O4 K1 124.32(9) . . ?
C37 O4 K1 115.21(10) . . ?
C41 O6 C40 112.18(15) . . ?
C41 O6 K1 121.78(10) . . ?
C40 O6 K1 120.30(11) . . ?
C42 O7 C43 110.88(13) . . ?
C42 O7 K1 104.64(9) . . ?
C43 O7 K1 103.80(8) . . ?
C45 O8 C44 112.11(12) . . ?
C45 O8 K1 123.54(9) . . ?
C44 O8 K1 119.48(9) . . ?
C10 C1 C2 118.07(14) . . ?
C10 C1 B1 120.06(13) . . ?
C2 C1 B1 120.56(12) . . ?
C3 C2 C7 119.52(14) . . ?
C3 C2 C1 121.19(13) . . ?
C7 C2 C1 119.29(14) . . ?
C4 C3 C2 118.15(14) . . ?
C4 C3 B2 116.67(13) . . ?
C2 C3 B2 125.06(12) . . ?
C3 C4 C5 122.27(16) . . ?
C3 C4 H4 118.9 . . ?
C5 C4 H4 118.9 . . ?
C6 C5 C4 120.11(16) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.57(15) . . ?
C5 C6 H6 119.7 . . ?
C7 C6 H6 119.7 . . ?
C8 C7 C6 121.25(15) . . ?
C8 C7 C2 119.43(16) . . ?
C6 C7 C2 119.29(16) . . ?
C9 C8 C7 120.91(15) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 119.85(16) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C1 C10 C9 122.44(16) . . ?
C1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O1 C11 C16 127.20(13) . . ?
O1 C11 C12 112.74(12) . . ?
C16 C11 C12 120.04(13) . . ?
O1 C11 K1 59.76(6) . . ?
C16 C11 K1 94.50(9) . . ?
C12 C11 K1 115.56(9) . . ?
C13 C12 C11 123.06(13) . . ?
C13 C12 O2 127.18(13) . . ?
C11 C12 O2 109.60(11) . . ?
C12 C13 C14 116.84(14) . . ?
C12 C13 H13 121.6 . . ?
C14 C13 H13 121.6 . . ?
C15 C14 C13 120.61(14) . . ?
C15 C14 K1 122.37(10) . 4_576 ?
C13 C14 K1 96.23(9) . 4_576 ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
K1 C14 H14 49.5 4_576 . ?
C14 C15 C16 121.69(14) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C11 C16 C15 117.72(14) . . ?
C11 C16 H16 121.1 . . ?
C15 C16 H16 121.1 . . ?
C18 C17 C22 115.73(13) . . ?
C18 C17 B2 124.63(13) . . ?
C22 C17 B2 119.54(12) . . ?
C19 C18 C17 120.81(14) . . ?
C19 C18 C24 114.71(14) . . ?
C17 C18 C24 124.48(14) . . ?
C20 C19 C18 122.61(15) . . ?
C20 C19 H19 118.7 . . ?
C18 C19 H19 118.7 . . ?
C19 C20 C21 117.15(14) . . ?
C19 C20 C25 121.24(16) . . ?
C21 C20 C25 121.61(16) . . ?
C20 C21 C22 122.10(15) . . ?
C20 C21 H21 119.0 . . ?
C22 C21 H21 119.0 . . ?
C21 C22 C17 121.48(14) . . ?
C21 C22 C23 116.20(14) . . ?
C17 C22 C23 122.27(13) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C32 C26 C27 116.11(13) . . ?
C32 C26 B1 122.90(12) . . ?
C27 C26 B1 120.95(12) . . ?
C28 C27 C26 121.27(14) . . ?
C28 C27 C34 116.48(14) . . ?
C26 C27 C34 122.22(14) . . ?
C29 C28 C27 121.92(14) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C28 C29 C31 117.42(14) . . ?
C28 C29 C35 121.47(16) . . ?
C31 C29 C35 121.11(16) . . ?
O3 C30 C36 108.53(13) . . ?
O3 C30 H30A 110.0 . . ?
C36 C30 H30A 110.0 . . ?
O3 C30 H30B 110.0 . . ?
C36 C30 H30B 110.0 . . ?
H30A C30 H30B 108.4 . . ?
C29 C31 C32 122.38(14) . . ?
C29 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C26 120.61(13) . . ?
C31 C32 C33 115.17(13) . . ?
C26 C32 C33 124.22(12) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O4 C36 C30 109.34(13) . . ?
O4 C36 H36A 109.8 . . ?
C30 C36 H36A 109.8 . . ?
O4 C36 H36B 109.8 . . ?
C30 C36 H36B 109.8 . . ?
H36A C36 H36B 108.3 . . ?
C38A C37 O4 107.9(13) . . ?
O4 C37 C38 109.81(14) . . ?
O4 C37 H37A 109.7 . . ?
C38 C37 H37A 109.7 . . ?
O4 C37 H37B 109.7 . . ?
C38 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C38A C37 H37C 110.1 . . ?
O4 C37 H37C 110.1 . . ?
C38A C37 H37D 110.1 . . ?
O4 C37 H37D 110.1 . . ?
H37C C37 H37D 108.4 . . ?
O6 C40 C39 109.31(18) . . ?
O6 C40 C39A 98.8(19) . . ?
O6 C40 H40A 109.8 . . ?
C39 C40 H40A 109.8 . . ?
O6 C40 H40B 109.8 . . ?
C39 C40 H40B 109.8 . . ?
H40A C40 H40B 108.3 . . ?
O6 C40 H40C 112.0 . . ?
C39A C40 H40C 112.0 . . ?
O6 C40 H40D 112.0 . . ?
C39A C40 H40D 112.0 . . ?
H40C C40 H40D 109.7 . . ?
O6 C41 C42 108.72(14) . . ?
O6 C41 H41A 109.9 . . ?
C42 C41 H41A 109.9 . . ?
O6 C41 H41B 109.9 . . ?
C42 C41 H41B 109.9 . . ?
H41A C41 H41B 108.3 . . ?
O7 C42 C41 108.70(14) . . ?
O7 C42 H42A 110.0 . . ?
C41 C42 H42A 109.9 . . ?
O7 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
O7 C43 C44 108.31(13) . . ?
O7 C43 H43A 110.0 . . ?
C44 C43 H43A 110.0 . . ?
O7 C43 H43B 110.0 . . ?
C44 C43 H43B 110.0 . . ?
H43A C43 H43B 108.4 . . ?
O8 C44 C43 108.02(12) . . ?
O8 C44 H44A 110.1 . . ?
C43 C44 H44A 110.1 . . ?
O8 C44 H44B 110.1 . . ?
C43 C44 H44B 110.1 . . ?
H44A C44 H44B 108.4 . . ?
O8 C45 C46 108.69(13) . . ?
O8 C45 H45A 110.0 . . ?
C46 C45 H45A 110.0 . . ?
O8 C45 H45B 110.0 . . ?
C46 C45 H45B 110.0 . . ?
H45A C45 H45B 108.3 . . ?
O3 C46 C45 108.31(13) . . ?
O3 C46 H46A 110.0 . . ?
C45 C46 H46A 110.0 . . ?
O3 C46 H46B 110.0 . . ?
C45 C46 H46B 110.0 . . ?
H46A C46 H46B 108.4 . . ?
F1 B1 C1 104.77(11) . . ?
F1 B1 O2 103.91(10) . . ?
C1 B1 O2 108.10(10) . . ?
F1 B1 C26 111.43(11) . . ?
C1 B1 C26 118.18(11) . . ?
O2 B1 C26 109.43(10) . . ?
O1 B2 C3 112.07(11) . . ?
O1 B2 O2 98.94(9) . . ?
C3 B2 O2 110.71(11) . . ?
O1 B2 C17 113.52(11) . . ?
C3 B2 C17 113.03(11) . . ?
O2 B2 C17 107.58(10) . . ?
C38 O5 C39 111.82(17) . . ?
C38 O5 K1 106.21(11) . . ?
C39 O5 K1 112.09(15) . . ?
O5 C38 C37 109.83(15) . . ?
O5 C38 H38A 109.7 . . ?
C37 C38 H38A 109.7 . . ?
O5 C38 H38B 109.7 . . ?
C37 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
O5 C39 C40 108.57(19) . . ?
O5 C39 H39A 110.0 . . ?
C40 C39 H39A 110.0 . . ?
O5 C39 H39B 110.0 . . ?
C40 C39 H39B 110.0 . . ?
H39A C39 H39B 108.4 . . ?
C39A O5A C38A 152(3) . . ?
C39A O5A K1 92(2) . . ?
C38A O5A K1 112.9(14) . . ?
C37 C38A O5A 108(2) . . ?
C37 C38A H38C 110.1 . . ?
O5A C38A H38C 110.1 . . ?
C37 C38A H38D 110.1 . . ?
O5A C38A H38D 110.1 . . ?
H38C C38A H38D 108.4 . . ?
O5A C39A C40 156(3) . . ?
O5A C39A H39C 97.4 . . ?
C40 C39A H39C 97.4 . . ?
O5A C39A H39D 97.4 . . ?
C40 C39A H39D 97.4 . . ?
H39C C39A H39D 103.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C3 -178.47(14) . . . . ?
B1 C1 C2 C3 14.6(2) . . . . ?
C10 C1 C2 C7 1.3(2) . . . . ?
B1 C1 C2 C7 -165.70(13) . . . . ?
C7 C2 C3 C4 2.4(2) . . . . ?
C1 C2 C3 C4 -177.90(14) . . . . ?
C7 C2 C3 B2 -173.51(13) . . . . ?
C1 C2 C3 B2 6.2(2) . . . . ?
C2 C3 C4 C5 0.2(2) . . . . ?
B2 C3 C4 C5 176.42(14) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C4 C5 C6 C7 1.7(3) . . . . ?
C5 C6 C7 C8 179.22(17) . . . . ?
C5 C6 C7 C2 0.9(2) . . . . ?
C3 C2 C7 C8 178.72(14) . . . . ?
C1 C2 C7 C8 -1.0(2) . . . . ?
C3 C2 C7 C6 -2.9(2) . . . . ?
C1 C2 C7 C6 177.31(14) . . . . ?
C6 C7 C8 C9 -178.39(17) . . . . ?
C2 C7 C8 C9 -0.1(3) . . . . ?
C7 C8 C9 C10 0.9(3) . . . . ?
C2 C1 C10 C9 -0.5(2) . . . . ?
B1 C1 C10 C9 166.57(15) . . . . ?
C8 C9 C10 C1 -0.6(3) . . . . ?
B2 O1 C11 C16 162.34(14) . . . . ?
K1 O1 C11 C16 -70.83(15) . . . . ?
B2 O1 C11 C12 -19.55(14) . . . . ?
K1 O1 C11 C12 107.29(10) . . . . ?
B2 O1 C11 K1 -126.84(9) . . . . ?
O1 C11 C12 C13 179.82(12) . . . . ?
C16 C11 C12 C13 -1.9(2) . . . . ?
K1 C11 C12 C13 -114.07(12) . . . . ?
O1 C11 C12 O2 -4.41(15) . . . . ?
C16 C11 C12 O2 173.86(12) . . . . ?
K1 C11 C12 O2 61.71(12) . . . . ?
B1 O2 C12 C13 76.72(16) . . . . ?
B2 O2 C12 C13 -160.79(13) . . . . ?
B1 O2 C12 C11 -98.84(12) . . . . ?
B2 O2 C12 C11 23.65(12) . . . . ?
C11 C12 C13 C14 1.2(2) . . . . ?
O2 C12 C13 C14 -173.79(13) . . . . ?
C12 C13 C14 C15 0.6(2) . . . . ?
C12 C13 C14 K1 -133.05(11) . . . 4_576 ?
C13 C14 C15 C16 -1.8(2) . . . . ?
K1 C14 C15 C16 119.87(14) 4_576 . . . ?
O1 C11 C16 C15 178.72(13) . . . . ?
C12 C11 C16 C15 0.7(2) . . . . ?
K1 C11 C16 C15 123.78(13) . . . . ?
C14 C15 C16 C11 1.1(2) . . . . ?
C22 C17 C18 C19 -3.7(2) . . . . ?
B2 C17 C18 C19 179.86(13) . . . . ?
C22 C17 C18 C24 176.03(16) . . . . ?
B2 C17 C18 C24 -0.4(2) . . . . ?
C17 C18 C19 C20 1.2(2) . . . . ?
C24 C18 C19 C20 -178.51(16) . . . . ?
C18 C19 C20 C21 1.2(2) . . . . ?
C18 C19 C20 C25 -178.65(15) . . . . ?
C19 C20 C21 C22 -0.9(2) . . . . ?
C25 C20 C21 C22 178.91(15) . . . . ?
C20 C21 C22 C17 -1.8(2) . . . . ?
C20 C21 C22 C23 175.69(15) . . . . ?
C18 C17 C22 C21 4.0(2) . . . . ?
B2 C17 C22 C21 -179.39(13) . . . . ?
C18 C17 C22 C23 -173.33(15) . . . . ?
B2 C17 C22 C23 3.3(2) . . . . ?
C32 C26 C27 C28 5.6(2) . . . . ?
B1 C26 C27 C28 -172.27(13) . . . . ?
C32 C26 C27 C34 -172.38(15) . . . . ?
B1 C26 C27 C34 9.7(2) . . . . ?
C26 C27 C28 C29 -2.3(2) . . . . ?
C34 C27 C28 C29 175.85(16) . . . . ?
C27 C28 C29 C31 -2.6(2) . . . . ?
C27 C28 C29 C35 177.49(16) . . . . ?
C46 O3 C30 C36 -173.38(13) . . . . ?
K1 O3 C30 C36 59.39(14) . . . . ?
C28 C29 C31 C32 3.9(2) . . . . ?
C35 C29 C31 C32 -176.19(15) . . . . ?
C29 C31 C32 C26 -0.3(2) . . . . ?
C29 C31 C32 C33 -179.38(13) . . . . ?
C27 C26 C32 C31 -4.34(19) . . . . ?
B1 C26 C32 C31 173.51(12) . . . . ?
C27 C26 C32 C33 174.61(13) . . . . ?
B1 C26 C32 C33 -7.5(2) . . . . ?
C37 O4 C36 C30 175.32(14) . . . . ?
K1 O4 C36 C30 31.53(18) . . . . ?
O3 C30 C36 O4 -60.83(18) . . . . ?
C36 O4 C37 C38A 155.0(13) . . . . ?
K1 O4 C37 C38A -57.6(13) . . . . ?
C36 O4 C37 C38 -177.74(15) . . . . ?
K1 O4 C37 C38 -30.37(17) . . . . ?
C41 O6 C40 C39 -174.9(2) . . . . ?
K1 O6 C40 C39 31.4(2) . . . . ?
C41 O6 C40 C39A 178(2) . . . . ?
K1 O6 C40 C39A 24(2) . . . . ?
C40 O6 C41 C42 -179.13(15) . . . . ?
K1 O6 C41 C42 -25.83(18) . . . . ?
C43 O7 C42 C41 -178.07(13) . . . . ?
K1 O7 C42 C41 -66.76(14) . . . . ?
O6 C41 C42 O7 64.46(18) . . . . ?
C42 O7 C43 C44 -175.56(13) . . . . ?
K1 O7 C43 C44 72.59(12) . . . . ?
C45 O8 C44 C43 179.56(13) . . . . ?
K1 O8 C44 C43 23.39(16) . . . . ?
O7 C43 C44 O8 -66.65(16) . . . . ?
C44 O8 C45 C46 168.70(13) . . . . ?
K1 O8 C45 C46 -36.25(17) . . . . ?
C30 O3 C46 C45 176.78(13) . . . . ?
K1 O3 C46 C45 -57.77(14) . . . . ?
O8 C45 C46 O3 61.16(17) . . . . ?
K1 F1 B1 C1 -62.7(2) . . . . ?
K1 F1 B1 O2 50.7(2) . . . . ?
K1 F1 B1 C26 168.39(11) . . . . ?
C10 C1 B1 F1 -97.54(15) . . . . ?
C2 C1 B1 F1 69.18(15) . . . . ?
C10 C1 B1 O2 152.11(13) . . . . ?
C2 C1 B1 O2 -41.17(16) . . . . ?
C10 C1 B1 C26 27.21(19) . . . . ?
C2 C1 B1 C26 -166.07(12) . . . . ?
C12 O2 B1 F1 51.27(13) . . . . ?
B2 O2 B1 F1 -61.71(13) . . . . ?
C12 O2 B1 C1 162.21(10) . . . . ?
B2 O2 B1 C1 49.23(13) . . . . ?
C12 O2 B1 C26 -67.84(13) . . . . ?
B2 O2 B1 C26 179.17(10) . . . . ?
C32 C26 B1 F1 -7.30(18) . . . . ?
C27 C26 B1 F1 170.46(12) . . . . ?
C32 C26 B1 C1 -128.70(14) . . . . ?
C27 C26 B1 C1 49.05(18) . . . . ?
C32 C26 B1 O2 107.06(14) . . . . ?
C27 C26 B1 O2 -75.19(15) . . . . ?
C11 O1 B2 C3 148.10(11) . . . . ?
K1 O1 B2 C3 38.04(14) . . . . ?
C11 O1 B2 O2 31.34(12) . . . . ?
K1 O1 B2 O2 -78.71(10) . . . . ?
C11 O1 B2 C17 -82.35(13) . . . . ?
K1 O1 B2 C17 167.59(7) . . . . ?
C4 C3 B2 O1 77.77(16) . . . . ?
C2 C3 B2 O1 -106.31(15) . . . . ?
C4 C3 B2 O2 -172.80(12) . . . . ?
C2 C3 B2 O2 3.11(18) . . . . ?
C4 C3 B2 C17 -52.04(17) . . . . ?
C2 C3 B2 C17 123.88(14) . . . . ?
C12 O2 B2 O1 -32.76(11) . . . . ?
B1 O2 B2 O1 85.50(11) . . . . ?
C12 O2 B2 C3 -150.54(11) . . . . ?
B1 O2 B2 C3 -32.29(14) . . . . ?
C12 O2 B2 C17 85.51(12) . . . . ?
B1 O2 B2 C17 -156.24(10) . . . . ?
C18 C17 B2 O1 -11.69(19) . . . . ?
C22 C17 B2 O1 171.99(12) . . . . ?
C18 C17 B2 C3 117.37(15) . . . . ?
C22 C17 B2 C3 -58.95(16) . . . . ?
C18 C17 B2 O2 -120.09(13) . . . . ?
C22 C17 B2 O2 63.58(15) . . . . ?
C39 O5 C38 C37 171.9(2) . . . . ?
K1 O5 C38 C37 -65.50(15) . . . . ?
O4 C37 C38 O5 67.06(19) . . . . ?
C38 O5 C39 C40 178.7(2) . . . . ?
K1 O5 C39 C40 59.5(3) . . . . ?
O6 C40 C39 O5 -59.6(3) . . . . ?
O4 C37 C38A O5A 72(2) . . . . ?
C39A O5A C38A C37 98(7) . . . . ?
K1 O5A C38A C37 -52(2) . . . . ?
C38A O5A C39A C40 -135(10) . . . . ?
K1 O5A C39A C40 17(13) . . . . ?
O6 C40 C39A O5A -32(13) . . . . ?

_refine_diff_density_max         0.423
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.041



####################################################################### 
# 
# 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_137abmaf18
_database_code_depnum_ccdc_archive 'CCDC 2201120'
loop_
_audit_author_name
_audit_author_address
'Simon Aldridge'
;University of Oxford
United Kingdom
;
_audit_update_record             
;
2022-08-12 deposited with the CCDC.	2022-09-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        .
_chemical_name_common            .
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C34 H32 B2 F O2, C6 H18 N3 S'
_chemical_formula_sum            'C40 H50 B2 F N3 O2 S'
_chemical_formula_weight         677.51

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'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   14.17480(10)
_cell_length_b                   13.77480(10)
_cell_length_c                   19.7539(2)
_cell_angle_alpha                90
_cell_angle_beta                 105.2730(10)
_cell_angle_gamma                90
_cell_volume                     3720.82(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27715
_cell_measurement_theta_min      3.9210
_cell_measurement_theta_max      76.1390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    .
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   .
_exptl_transmission_factor_max   .
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_absorpt_coefficient_mu    1.108
_shelx_estimated_absorpt_T_min   .
_shelx_estimated_absorpt_T_max   .
_exptl_absorpt_correction_T_min  0.61514
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   .
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.4102
_diffrn_reflns_number            57545
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.960
_diffrn_reflns_theta_max         76.244
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7770
_reflns_number_gt                7137
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXLE (HUbschle, 2017)'
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
_refine_special_details          .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0834P)²+2.1278P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   .
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7770
_refine_ls_number_parameters     527
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0537
_refine_ls_R_factor_gt           0.0503
_refine_ls_wR_factor_ref         0.1478
_refine_ls_wR_factor_gt          0.1441
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.024
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F1 F 0.78336(6) 0.54253(6) 0.62522(5) 0.0256(2) Uani 1 1 d . . . . .
C1 C 0.89750(12) 0.60342(13) 0.73867(10) 0.0317(4) Uani 1 1 d . . . . .
C2 C 0.88184(12) 0.51457(12) 0.77175(9) 0.0292(3) Uani 1 1 d . . . . .
C3 C 0.81078(11) 0.44425(12) 0.73677(8) 0.0263(3) Uani 1 1 d . . . . .
C4 C 0.81077(13) 0.35477(13) 0.76821(9) 0.0339(4) Uani 1 1 d . . . . .
H4 H 0.767979 0.305741 0.743794 0.041 Uiso 1 1 calc R U . . .
C5 C 0.87225(15) 0.33348(15) 0.83553(10) 0.0433(5) Uani 1 1 d . . . . .
H5 H 0.870704 0.270803 0.855272 0.052 Uiso 1 1 calc R U . . .
C6 C 0.93326(15) 0.40224(17) 0.87186(10) 0.0451(5) Uani 1 1 d . . . . .
H6 H 0.971081 0.389041 0.918285 0.054 Uiso 1 1 calc R U . . .
C7 C 0.94105(13) 0.49379(15) 0.84104(10) 0.0378(4) Uani 1 1 d . . . . .
C8 C 1.00914(16) 0.56348(18) 0.87711(12) 0.0514(5) Uani 1 1 d . . . . .
H8 H 1.046863 0.550440 0.923589 0.062 Uiso 1 1 calc R U . . .
C9 C 1.02121(17) 0.64882(18) 0.84605(14) 0.0564(6) Uani 1 1 d . . . . .
H9 H 1.066091 0.695808 0.871091 0.068 Uiso 1 1 calc R U . . .
C10 C 0.96674(15) 0.66756(15) 0.77628(12) 0.0461(5) Uani 1 1 d . . . . .
H10 H 0.978144 0.726294 0.754504 0.055 Uiso 1 1 calc R U . . .
C17 C 0.70320(12) 0.37223(11) 0.61477(8) 0.0275(3) Uani 1 1 d . . . . .
C18 C 0.61847(13) 0.31481(12) 0.60959(9) 0.0319(4) Uani 1 1 d . . . . .
C19 C 0.60120(16) 0.23192(13) 0.56709(10) 0.0416(4) Uani 1 1 d . . . . .
H19 H 0.543938 0.194753 0.564615 0.050 Uiso 1 1 calc R U . . .
C20 C 0.66447(18) 0.20229(14) 0.52866(10) 0.0468(5) Uani 1 1 d . . . . .
C21 C 0.74847(16) 0.25595(14) 0.53516(9) 0.0427(5) Uani 1 1 d . . . . .
H21 H 0.793524 0.236212 0.509747 0.051 Uiso 1 1 calc R U . . .
C22 C 0.76985(14) 0.33855(13) 0.57787(9) 0.0338(4) Uani 1 1 d . . . . .
C23 C 0.86842(15) 0.38584(15) 0.58430(11) 0.0425(4) Uani 1 1 d . . . . .
H23A H 0.859084 0.447621 0.558800 0.064 Uiso 1 1 calc R U . . .
H23B H 0.909139 0.342754 0.564364 0.064 Uiso 1 1 calc R U . . .
H23C H 0.900739 0.397721 0.633912 0.064 Uiso 1 1 calc R U . . .
C24 C 0.54431(14) 0.33605(13) 0.65028(10) 0.0381(4) Uani 1 1 d . . . . .
H24A H 0.507114 0.394353 0.631207 0.057 Uiso 1 1 calc R U . . .
H24B H 0.578168 0.346705 0.699774 0.057 Uiso 1 1 calc R U . . .
H24C H 0.499544 0.280858 0.646276 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6429(3) 0.11368(18) 0.48162(14) 0.0719(9) Uani 1 1 d . . . . .
H25A H 0.628382 0.058308 0.508363 0.108 Uiso 1 1 calc R U . . .
H25B H 0.699944 0.098596 0.464270 0.108 Uiso 1 1 calc R U . . .
H25C H 0.586427 0.126825 0.441807 0.108 Uiso 1 1 calc R U . . .
C26 C 0.63330(11) 0.53428(10) 0.67076(8) 0.0217(3) Uani 1 1 d . . . . .
C27 C 0.57457(11) 0.57708(11) 0.60815(8) 0.0237(3) Uani 1 1 d . . . . .
C28 C 0.48959(11) 0.62810(11) 0.60765(8) 0.0267(3) Uani 1 1 d . . . . .
H28 H 0.451700 0.654625 0.564675 0.032 Uiso 1 1 calc R U . . .
C29 C 0.45853(11) 0.64137(11) 0.66812(9) 0.0264(3) Uani 1 1 d . . . . .
C30 C 0.51626(11) 0.60202(11) 0.72984(8) 0.0253(3) Uani 1 1 d . . . . .
H30 H 0.497008 0.610880 0.771999 0.030 Uiso 1 1 calc R U . . .
C31 C 0.60200(11) 0.54961(11) 0.73238(8) 0.0236(3) Uani 1 1 d . . . . .
C32 C 0.65476(12) 0.51059(13) 0.80413(8) 0.0300(3) Uani 1 1 d . . . . .
H32A H 0.654985 0.439473 0.802785 0.045 Uiso 1 1 calc R U . . .
H32B H 0.621143 0.532561 0.838823 0.045 Uiso 1 1 calc R U . . .
H32C H 0.722255 0.534512 0.817163 0.045 Uiso 1 1 calc R U . . .
C33 C 0.59974(12) 0.57172(12) 0.53835(8) 0.0288(3) Uani 1 1 d . . . . .
H33A H 0.648972 0.621062 0.536890 0.043 Uiso 1 1 calc R U . . .
H33B H 0.540741 0.583444 0.500243 0.043 Uiso 1 1 calc R U . . .
H33C H 0.625787 0.507186 0.532740 0.043 Uiso 1 1 calc R U . . .
C34 C 0.36741(12) 0.69899(13) 0.66649(10) 0.0341(4) Uani 1 1 d . . . . .
H34A H 0.381163 0.768415 0.663883 0.051 Uiso 1 1 calc R U . . .
H34B H 0.346742 0.685923 0.709208 0.051 Uiso 1 1 calc R U . . .
H34C H 0.315155 0.680062 0.625337 0.051 Uiso 1 1 calc R U . . .
B1 B 0.84870(13) 0.62920(13) 0.65883(11) 0.0290(4) Uani 1 1 d D . . . .
B2 B 0.72714(13) 0.46797(12) 0.66574(9) 0.0234(3) Uani 1 1 d . . . . .
O1 O 0.9107(6) 0.6433(7) 0.6089(4) 0.0326(12) Uani 0.577(12) 1 d D U P A 1
O2 O 0.7805(10) 0.7109(8) 0.6436(7) 0.0301(17) Uani 0.577(12) 1 d D U P A 1
C11 C 0.8707(6) 0.7178(6) 0.5646(4) 0.0340(13) Uani 0.577(12) 1 d D U P A 1
C12 C 0.7925(6) 0.7581(7) 0.5855(5) 0.0331(12) Uani 0.577(12) 1 d D U P A 1
C13 C 0.7382(6) 0.8321(6) 0.5474(4) 0.0453(13) Uani 0.577(12) 1 d D U P A 1
H13 H 0.683779 0.858862 0.560465 0.054 Uiso 0.577(12) 1 calc R U P A 1
C14 C 0.7660(7) 0.8665(4) 0.4888(3) 0.0525(14) Uani 0.577(12) 1 d D U P A 1
H14 H 0.730037 0.917862 0.461786 0.063 Uiso 0.577(12) 1 calc R U P A 1
C15 C 0.8454(6) 0.8269(5) 0.4695(3) 0.0467(14) Uani 0.577(12) 1 d D U P A 1
H15 H 0.863449 0.852843 0.430181 0.056 Uiso 0.577(12) 1 calc R U P A 1
C16 C 0.8985(6) 0.7506(5) 0.5062(3) 0.0420(13) Uani 0.577(12) 1 d D U P A 1
H16 H 0.951390 0.722047 0.492160 0.050 Uiso 0.577(12) 1 calc R U P A 1
O1A O 0.9255(7) 0.6307(10) 0.6229(5) 0.0326(16) Uani 0.423(12) 1 d D U P A 2
O2A O 0.7929(14) 0.7199(11) 0.6456(10) 0.030(2) Uani 0.423(12) 1 d D U P A 2
C11A C 0.8921(7) 0.7004(9) 0.5736(5) 0.0331(15) Uani 0.423(12) 1 d D U P A 2
C12A C 0.8155(8) 0.7525(10) 0.5861(7) 0.0356(16) Uani 0.423(12) 1 d D U P A 2
C13A C 0.7706(8) 0.8294(9) 0.5452(6) 0.0486(18) Uani 0.423(12) 1 d D U P A 2
H13A H 0.718775 0.864827 0.555747 0.058 Uiso 0.423(12) 1 calc R U P A 2
C14A C 0.8060(9) 0.8523(7) 0.4873(5) 0.0530(18) Uani 0.423(12) 1 d D U P A 2
H14A H 0.777576 0.904032 0.456948 0.064 Uiso 0.423(12) 1 calc R U P A 2
C15A C 0.8819(8) 0.7996(8) 0.4744(5) 0.0508(16) Uani 0.423(12) 1 d D U P A 2
H15A H 0.904809 0.816016 0.434808 0.061 Uiso 0.423(12) 1 calc R U P A 2
C16A C 0.9263(7) 0.7237(7) 0.5170(4) 0.0419(15) Uani 0.423(12) 1 d D U P A 2
H16A H 0.979017 0.688747 0.507196 0.050 Uiso 0.423(12) 1 calc R U P A 2
S1 S 0.27889(3) 0.47123(3) 0.70932(2) 0.02798(12) Uani 1 1 d . . . . .
N1 N 0.32733(11) 0.36496(11) 0.72096(9) 0.0362(3) Uani 1 1 d . . . . .
N2 N 0.20534(11) 0.45611(12) 0.62893(8) 0.0365(3) Uani 1 1 d . . . . .
N3 N 0.19999(12) 0.49404(13) 0.75392(9) 0.0419(4) Uani 1 1 d . . . . .
C35 C 0.27068(15) 0.27340(13) 0.70236(11) 0.0395(4) Uani 1 1 d . . . . .
H35A H 0.252264 0.248713 0.743628 0.059 Uiso 1 1 calc R U . . .
H35B H 0.310944 0.225011 0.686602 0.059 Uiso 1 1 calc R U . . .
H35C H 0.211549 0.286172 0.664612 0.059 Uiso 1 1 calc R U . . .
C36 C 0.41110(16) 0.35965(17) 0.78405(13) 0.0503(5) Uani 1 1 d . . . . .
H36A H 0.444744 0.422453 0.791474 0.075 Uiso 1 1 calc R U . . .
H36B H 0.456653 0.309265 0.777428 0.075 Uiso 1 1 calc R U . . .
H36C H 0.387384 0.343729 0.825050 0.075 Uiso 1 1 calc R U . . .
C37 C 0.11565(15) 0.43062(17) 0.75148(13) 0.0471(5) Uani 1 1 d . . . . .
H37A H 0.101766 0.391279 0.708650 0.071 Uiso 1 1 calc R U . . .
H37B H 0.058412 0.470468 0.751576 0.071 Uiso 1 1 calc R U . . .
H37C H 0.130591 0.387862 0.792580 0.071 Uiso 1 1 calc R U . . .
C38 C 0.2326(2) 0.5608(2) 0.81294(14) 0.0621(7) Uani 1 1 d . . . . .
H38A H 0.234512 0.526707 0.856826 0.093 Uiso 1 1 calc R U . . .
H38B H 0.187022 0.615562 0.807310 0.093 Uiso 1 1 calc R U . . .
H38C H 0.298089 0.584953 0.814284 0.093 Uiso 1 1 calc R U . . .
C39 C 0.13173(15) 0.53348(16) 0.60579(12) 0.0476(5) Uani 1 1 d . . . . .
H39A H 0.097227 0.544500 0.642067 0.071 Uiso 1 1 calc R U . . .
H39B H 0.084741 0.513748 0.562062 0.071 Uiso 1 1 calc R U . . .
H39C H 0.164375 0.593505 0.597882 0.071 Uiso 1 1 calc R U . . .
C40 C 0.26349(16) 0.43890(17) 0.57750(10) 0.0443(5) Uani 1 1 d . . . . .
H40A H 0.305228 0.495320 0.576527 0.067 Uiso 1 1 calc R U . . .
H40B H 0.219189 0.428897 0.530757 0.067 Uiso 1 1 calc R U . . .
H40C H 0.304398 0.381135 0.591303 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
F1 B1 1.549(2) . ?
F1 B2 1.6331(19) . ?
C1 C10 1.383(3) . ?
C1 C2 1.432(3) . ?
C1 B1 1.587(3) . ?
C2 C7 1.433(2) . ?
C2 C3 1.436(2) . ?
C3 C4 1.380(2) . ?
C3 B2 1.614(2) . ?
C4 C5 1.416(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.354(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.417(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.414(3) . ?
C8 C9 1.358(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.415(3) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C17 C22 1.415(2) . ?
C17 C18 1.419(2) . ?
C17 B2 1.640(2) . ?
C18 C19 1.400(2) . ?
C18 C24 1.511(3) . ?
C19 C20 1.380(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.379(3) . ?
C20 C25 1.516(3) . ?
C21 C22 1.401(3) . ?
C21 H21 0.9500 . ?
C22 C23 1.516(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C31 1.417(2) . ?
C26 C27 1.424(2) . ?
C26 B2 1.638(2) . ?
C27 C28 1.392(2) . ?
C27 C33 1.514(2) . ?
C28 C29 1.390(2) . ?
C28 H28 0.9500 . ?
C29 C30 1.387(2) . ?
C29 C34 1.509(2) . ?
C30 C31 1.403(2) . ?
C30 H30 0.9500 . ?
C31 C32 1.516(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
B1 O1A 1.447(10) . ?
B1 O2 1.462(8) . ?
B1 O2A 1.465(11) . ?
B1 O1 1.496(7) . ?
O1 C11 1.370(6) . ?
O2 C12 1.370(8) . ?
C11 C16 1.390(7) . ?
C11 C12 1.395(7) . ?
C12 C13 1.375(7) . ?
C13 C14 1.400(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
O1A C11A 1.360(8) . ?
O2A C12A 1.372(12) . ?
C11A C16A 1.370(9) . ?
C11A C12A 1.376(9) . ?
C12A C13A 1.383(10) . ?
C13A C14A 1.400(10) . ?
C13A H13A 0.9500 . ?
C14A C15A 1.376(9) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(8) . ?
C15A H15A 0.9500 . ?
C16A H16A 0.9500 . ?
S1 N1 1.6075(15) . ?
S1 N3 1.6263(17) . ?
S1 N2 1.6674(16) . ?
N1 C36 1.479(3) . ?
N1 C35 1.488(2) . ?
N2 C39 1.477(2) . ?
N2 C40 1.486(2) . ?
N3 C38 1.461(3) . ?
N3 C37 1.471(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
B1 F1 B2 126.05(11) . . ?
C10 C1 C2 118.32(17) . . ?
C10 C1 B1 116.94(17) . . ?
C2 C1 B1 124.44(15) . . ?
C1 C2 C7 118.96(16) . . ?
C1 C2 C3 122.01(15) . . ?
C7 C2 C3 119.00(17) . . ?
C4 C3 C2 117.97(15) . . ?
C4 C3 B2 119.00(15) . . ?
C2 C3 B2 122.90(14) . . ?
C3 C4 C5 122.32(18) . . ?
C3 C4 H4 118.8 . . ?
C5 C4 H4 118.8 . . ?
C6 C5 C4 120.15(19) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 120.40(17) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C8 C7 C6 120.52(18) . . ?
C8 C7 C2 119.7(2) . . ?
C6 C7 C2 119.71(18) . . ?
C9 C8 C7 120.7(2) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 119.8(2) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C1 C10 C9 122.3(2) . . ?
C1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
C22 C17 C18 116.57(15) . . ?
C22 C17 B2 121.47(15) . . ?
C18 C17 B2 121.80(15) . . ?
C19 C18 C17 120.58(18) . . ?
C19 C18 C24 116.16(17) . . ?
C17 C18 C24 123.23(15) . . ?
C20 C19 C18 122.3(2) . . ?
C20 C19 H19 118.8 . . ?
C18 C19 H19 118.8 . . ?
C21 C20 C19 117.43(17) . . ?
C21 C20 C25 121.2(2) . . ?
C19 C20 C25 121.3(2) . . ?
C20 C21 C22 122.41(19) . . ?
C20 C21 H21 118.8 . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C17 120.58(18) . . ?
C21 C22 C23 116.60(17) . . ?
C17 C22 C23 122.78(16) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C20 C25 H25A 109.5 . . ?
C20 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C20 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C31 C26 C27 116.15(13) . . ?
C31 C26 B2 125.32(13) . . ?
C27 C26 B2 118.47(13) . . ?
C28 C27 C26 121.46(14) . . ?
C28 C27 C33 115.41(14) . . ?
C26 C27 C33 123.13(14) . . ?
C29 C28 C27 121.99(14) . . ?
C29 C28 H28 119.0 . . ?
C27 C28 H28 119.0 . . ?
C30 C29 C28 117.19(14) . . ?
C30 C29 C34 121.85(15) . . ?
C28 C29 C34 120.94(15) . . ?
C29 C30 C31 122.50(14) . . ?
C29 C30 H30 118.8 . . ?
C31 C30 H30 118.8 . . ?
C30 C31 C26 120.69(14) . . ?
C30 C31 C32 115.15(14) . . ?
C26 C31 C32 124.15(14) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1A B1 O2A 109.9(8) . . ?
O2 B1 O1 103.7(6) . . ?
O1A B1 F1 104.1(6) . . ?
O2 B1 F1 102.5(7) . . ?
O2A B1 F1 110.3(9) . . ?
O1 B1 F1 101.9(4) . . ?
O1A B1 C1 107.7(4) . . ?
O2 B1 C1 117.9(6) . . ?
O2A B1 C1 116.2(8) . . ?
O1 B1 C1 120.4(3) . . ?
F1 B1 C1 107.96(13) . . ?
C3 B2 F1 102.23(12) . . ?
C3 B2 C26 118.86(13) . . ?
F1 B2 C26 100.83(11) . . ?
C3 B2 C17 110.91(12) . . ?
F1 B2 C17 104.69(12) . . ?
C26 B2 C17 116.47(13) . . ?
C11 O1 B1 107.6(5) . . ?
C12 O2 B1 108.4(8) . . ?
O1 C11 C16 127.9(6) . . ?
O1 C11 C12 109.7(6) . . ?
C16 C11 C12 122.4(6) . . ?
O2 C12 C13 129.4(6) . . ?
O2 C12 C11 110.0(7) . . ?
C13 C12 C11 120.5(6) . . ?
C12 C13 C14 117.6(6) . . ?
C12 C13 H13 121.2 . . ?
C14 C13 H13 121.2 . . ?
C15 C14 C13 121.2(5) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 121.6(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C11 116.6(5) . . ?
C15 C16 H16 121.7 . . ?
C11 C16 H16 121.7 . . ?
C11A O1A B1 101.3(7) . . ?
C12A O2A B1 101.2(11) . . ?
O1A C11A C16A 128.2(8) . . ?
O1A C11A C12A 112.4(9) . . ?
C16A C11A C12A 119.4(9) . . ?
O2A C12A C11A 110.9(10) . . ?
O2A C12A C13A 125.2(10) . . ?
C11A C12A C13A 123.9(10) . . ?
C12A C13A C14A 116.2(9) . . ?
C12A C13A H13A 121.9 . . ?
C14A C13A H13A 121.9 . . ?
C15A C14A C13A 119.9(7) . . ?
C15A C14A H14A 120.1 . . ?
C13A C14A H14A 120.1 . . ?
C14A C15A C16A 122.6(7) . . ?
C14A C15A H15A 118.7 . . ?
C16A C15A H15A 118.7 . . ?
C11A C16A C15A 118.1(7) . . ?
C11A C16A H16A 121.0 . . ?
C15A C16A H16A 121.0 . . ?
N1 S1 N3 115.29(9) . . ?
N1 S1 N2 99.14(8) . . ?
N3 S1 N2 101.15(9) . . ?
C36 N1 C35 115.29(16) . . ?
C36 N1 S1 112.54(14) . . ?
C35 N1 S1 123.65(13) . . ?
C39 N2 C40 112.16(17) . . ?
C39 N2 S1 114.71(14) . . ?
C40 N2 S1 110.53(13) . . ?
C38 N3 C37 118.91(18) . . ?
C38 N3 S1 115.84(15) . . ?
C37 N3 S1 122.44(14) . . ?
N1 C35 H35A 109.5 . . ?
N1 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
N1 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N1 C36 H36A 109.5 . . ?
N1 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
N1 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 H37A 109.5 . . ?
N3 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
N3 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N3 C38 H38A 109.5 . . ?
N3 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N3 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 H39A 109.5 . . ?
N2 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
N2 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N2 C40 H40A 109.5 . . ?
N2 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
N2 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C10 C1 C2 C7 -2.6(2) . . . . ?
B1 C1 C2 C7 170.83(15) . . . . ?
C10 C1 C2 C3 179.43(17) . . . . ?
B1 C1 C2 C3 -7.1(2) . . . . ?
C1 C2 C3 C4 170.39(15) . . . . ?
C7 C2 C3 C4 -7.6(2) . . . . ?
C1 C2 C3 B2 -13.9(2) . . . . ?
C7 C2 C3 B2 168.09(15) . . . . ?
C2 C3 C4 C5 5.3(3) . . . . ?
B2 C3 C4 C5 -170.53(17) . . . . ?
C3 C4 C5 C6 0.7(3) . . . . ?
C4 C5 C6 C7 -4.3(3) . . . . ?
C5 C6 C7 C8 -176.0(2) . . . . ?
C5 C6 C7 C2 1.8(3) . . . . ?
C1 C2 C7 C8 4.0(3) . . . . ?
C3 C2 C7 C8 -177.98(17) . . . . ?
C1 C2 C7 C6 -173.82(17) . . . . ?
C3 C2 C7 C6 4.2(3) . . . . ?
C6 C7 C8 C9 175.8(2) . . . . ?
C2 C7 C8 C9 -2.0(3) . . . . ?
C7 C8 C9 C10 -1.4(4) . . . . ?
C2 C1 C10 C9 -0.8(3) . . . . ?
B1 C1 C10 C9 -174.70(19) . . . . ?
C8 C9 C10 C1 2.9(4) . . . . ?
C22 C17 C18 C19 -2.9(2) . . . . ?
B2 C17 C18 C19 -178.26(15) . . . . ?
C22 C17 C18 C24 174.92(15) . . . . ?
B2 C17 C18 C24 -0.4(2) . . . . ?
C17 C18 C19 C20 -0.1(3) . . . . ?
C24 C18 C19 C20 -178.06(17) . . . . ?
C18 C19 C20 C21 2.1(3) . . . . ?
C18 C19 C20 C25 -178.46(19) . . . . ?
C19 C20 C21 C22 -1.0(3) . . . . ?
C25 C20 C21 C22 179.53(19) . . . . ?
C20 C21 C22 C17 -2.1(3) . . . . ?
C20 C21 C22 C23 175.45(17) . . . . ?
C18 C17 C22 C21 3.9(2) . . . . ?
B2 C17 C22 C21 179.31(15) . . . . ?
C18 C17 C22 C23 -173.43(16) . . . . ?
B2 C17 C22 C23 1.9(2) . . . . ?
C31 C26 C27 C28 -2.1(2) . . . . ?
B2 C26 C27 C28 175.06(14) . . . . ?
C31 C26 C27 C33 177.22(14) . . . . ?
B2 C26 C27 C33 -5.6(2) . . . . ?
C26 C27 C28 C29 1.1(2) . . . . ?
C33 C27 C28 C29 -178.26(14) . . . . ?
C27 C28 C29 C30 0.4(2) . . . . ?
C27 C28 C29 C34 178.54(15) . . . . ?
C28 C29 C30 C31 -0.8(2) . . . . ?
C34 C29 C30 C31 -178.96(15) . . . . ?
C29 C30 C31 C26 -0.2(2) . . . . ?
C29 C30 C31 C32 -179.02(14) . . . . ?
C27 C26 C31 C30 1.7(2) . . . . ?
B2 C26 C31 C30 -175.28(14) . . . . ?
C27 C26 C31 C32 -179.66(14) . . . . ?
B2 C26 C31 C32 3.4(2) . . . . ?
B2 F1 B1 O1A 143.9(4) . . . . ?
B2 F1 B1 O2 -95.5(5) . . . . ?
B2 F1 B1 O2A -98.3(7) . . . . ?
B2 F1 B1 O1 157.4(3) . . . . ?
B2 F1 B1 C1 29.68(18) . . . . ?
C10 C1 B1 O1A 61.7(6) . . . . ?
C2 C1 B1 O1A -111.8(6) . . . . ?
C10 C1 B1 O2 -71.0(7) . . . . ?
C2 C1 B1 O2 115.5(7) . . . . ?
C10 C1 B1 O2A -61.9(9) . . . . ?
C2 C1 B1 O2A 124.5(9) . . . . ?
C10 C1 B1 O1 57.3(5) . . . . ?
C2 C1 B1 O1 -116.2(5) . . . . ?
C10 C1 B1 F1 173.53(15) . . . . ?
C2 C1 B1 F1 0.0(2) . . . . ?
C4 C3 B2 F1 -149.62(14) . . . . ?
C2 C3 B2 F1 34.75(18) . . . . ?
C4 C3 B2 C26 100.56(18) . . . . ?
C2 C3 B2 C26 -75.06(19) . . . . ?
C4 C3 B2 C17 -38.5(2) . . . . ?
C2 C3 B2 C17 145.89(15) . . . . ?
B1 F1 B2 C3 -44.81(16) . . . . ?
B1 F1 B2 C26 78.16(15) . . . . ?
B1 F1 B2 C17 -160.55(12) . . . . ?
C31 C26 B2 C3 -20.1(2) . . . . ?
C27 C26 B2 C3 163.01(14) . . . . ?
C31 C26 B2 F1 -130.68(14) . . . . ?
C27 C26 B2 F1 52.42(16) . . . . ?
C31 C26 B2 C17 116.76(16) . . . . ?
C27 C26 B2 C17 -60.14(18) . . . . ?
C22 C17 B2 C3 -72.32(18) . . . . ?
C18 C17 B2 C3 102.80(17) . . . . ?
C22 C17 B2 F1 37.23(18) . . . . ?
C18 C17 B2 F1 -147.65(13) . . . . ?
C22 C17 B2 C26 147.56(14) . . . . ?
C18 C17 B2 C26 -37.3(2) . . . . ?
O2 B1 O1 C11 -7.5(10) . . . . ?
F1 B1 O1 C11 98.7(6) . . . . ?
C1 B1 O1 C11 -142.0(5) . . . . ?
O1 B1 O2 C12 7.6(12) . . . . ?
F1 B1 O2 C12 -98.1(9) . . . . ?
C1 B1 O2 C12 143.6(7) . . . . ?
B1 O1 C11 C16 -173.9(7) . . . . ?
B1 O1 C11 C12 4.7(9) . . . . ?
B1 O2 C12 C13 172.4(9) . . . . ?
B1 O2 C12 C11 -5.2(13) . . . . ?
O1 C11 C12 O2 0.3(11) . . . . ?
C16 C11 C12 O2 179.0(9) . . . . ?
O1 C11 C12 C13 -177.6(8) . . . . ?
C16 C11 C12 C13 1.1(11) . . . . ?
O2 C12 C13 C14 -179.1(11) . . . . ?
C11 C12 C13 C14 -1.7(11) . . . . ?
C12 C13 C14 C15 0.4(10) . . . . ?
C13 C14 C15 C16 1.5(9) . . . . ?
C14 C15 C16 C11 -2.1(8) . . . . ?
O1 C11 C16 C15 179.2(7) . . . . ?
C12 C11 C16 C15 0.8(9) . . . . ?
O2A B1 O1A C11A -20.1(13) . . . . ?
F1 B1 O1A C11A 98.0(7) . . . . ?
C1 B1 O1A C11A -147.5(6) . . . . ?
O1A B1 O2A C12A 20.1(16) . . . . ?
F1 B1 O2A C12A -94.1(12) . . . . ?
C1 B1 O2A C12A 142.6(9) . . . . ?
B1 O1A C11A C16A -169.0(10) . . . . ?
B1 O1A C11A C12A 12.4(12) . . . . ?
B1 O2A C12A C11A -12.2(16) . . . . ?
B1 O2A C12A C13A 170.1(13) . . . . ?
O1A C11A C12A O2A 0.0(16) . . . . ?
C16A C11A C12A O2A -178.8(13) . . . . ?
O1A C11A C12A C13A 177.7(11) . . . . ?
C16A C11A C12A C13A -1.1(17) . . . . ?
O2A C12A C13A C14A 178.7(14) . . . . ?
C11A C12A C13A C14A 1.3(16) . . . . ?
C12A C13A C14A C15A -0.7(13) . . . . ?
C13A C14A C15A C16A -0.2(12) . . . . ?
O1A C11A C16A C15A -178.4(10) . . . . ?
C12A C11A C16A C15A 0.1(13) . . . . ?
C14A C15A C16A C11A 0.5(11) . . . . ?
N3 S1 N1 C36 -83.35(16) . . . . ?
N2 S1 N1 C36 169.64(14) . . . . ?
N3 S1 N1 C35 62.92(18) . . . . ?
N2 S1 N1 C35 -44.09(17) . . . . ?
N1 S1 N2 C39 167.35(15) . . . . ?
N3 S1 N2 C39 49.14(16) . . . . ?
N1 S1 N2 C40 -64.64(15) . . . . ?
N3 S1 N2 C40 177.15(14) . . . . ?
N1 S1 N3 C38 107.12(19) . . . . ?
N2 S1 N3 C38 -147.09(19) . . . . ?
N1 S1 N3 C37 -53.6(2) . . . . ?
N2 S1 N3 C37 52.16(19) . . . . ?

_refine_diff_density_max         1.018
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.055



