# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_RNA220519B
_database_code_depnum_ccdc_archive 'CCDC 2039383'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_length_a                   16.00090(4)
_cell_length_b                   9.96900(4)
_cell_length_c                   16.21840(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.181(4)
_cell_angle_gamma                90
_cell_volume                     2457.89(6)

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1 '
_symmetry_space_group_name_Hall  '-P 2yn'
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

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 0.0033 0.0016 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 0.0106 0.0060 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 0.0013 0.0007 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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C25 H46 B1 Li1 O1 P1 
# Dc =      1.11 Fooo =    908.00 Mu =      1.25 M =    411.37
# Found Formula = C24 H43 B1 Li1 O1 P1 
# Dc =      1.07 FOOO =    872.00 Mu =      1.23 M =    396.33

_chemical_formula_sum            'C24 H43 B1 Li1 O1 P1'
_chemical_formula_moiety         'C24 H43 B1 Li1 O1 P1'
_chemical_compound_source        ?
_chemical_formula_weight         396.33


_cell_measurement_reflns_used    4898
_cell_measurement_theta_min      2
_cell_measurement_theta_max      28
_cell_measurement_temperature    115

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_max          0.250

_exptl_crystal_density_diffrn    1.071
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.123

# Sheldrick geometric approximatio 0.99 0.99 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_T_max  0.99
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'CAD4 EXPRESS, (Straver, 1992)'
_computing_cell_refinement       'CAD4 EXPRESS, (Straver, 1992)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      115
_diffrn_reflns_number            46009
_reflns_number_total             7636
_diffrn_reflns_av_R_equivalents  0.088
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 7636 
# Theoretical number of reflections is about 15312 


_diffrn_reflns_theta_min         2.156
_diffrn_reflns_theta_max         30.761
_diffrn_measured_fraction_theta_max 0.995

_diffrn_reflns_theta_full        30.761
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       23
_reflns_limit_h_min              -22
_reflns_limit_h_max              21
_reflns_limit_k_min              0
_reflns_limit_k_max              14
_reflns_limit_l_min              0
_reflns_limit_l_max              23



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

_refine_diff_density_min         -0.25
_refine_diff_density_max         0.33


# 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 

_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_number_parameters     257
_refine_ls_wR_factor_ref         0.0478
_refine_ls_goodness_of_fit_ref   1.1052
_refine_ls_shift/su_max          0.0007606
_refine_ls_shift/su_mean         0.0000284


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0857
_refine_ls_wR_factor_all         0.0946

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                5305
_refine_ls_R_factor_gt           0.0511
_refine_ls_wR_factor_gt          0.0516

# 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 F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.223 0.167 0.755E-01 
;

# 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
P1 P 0.51774(2) 0.51327(4) 0.28461(2) 0.0150 1.0000 Uani . . . . . .
O1 O 0.43183(8) 0.82177(12) 0.14516(9) 0.0279 1.0000 Uani . . . . . .
C1 C 0.55102(15) 0.9809(2) 0.21187(18) 0.0479 1.0000 Uani . . . . . .
H9 H 0.5589 0.9436 0.2685 0.0719 1.0000 Uiso . . . . . .
H1 H 0.6062 1.0134 0.2086 0.0719 1.0000 Uiso . . . . . .
H10 H 0.5098 1.0542 0.2024 0.0719 1.0000 Uiso . . . . . .
C2 C 0.51573(14) 0.8756(2) 0.14402(15) 0.0370 1.0000 Uani . . . . . .
H12 H 0.5579 0.8027 0.1534 0.0446 1.0000 Uiso . . . . . .
H11 H 0.5089 0.9133 0.0873 0.0446 1.0000 Uiso . . . . . .
C3 C 0.35991(14) 0.90996(19) 0.10421(15) 0.0384 1.0000 Uani . . . . . .
H4 H 0.3743 1.0009 0.1252 0.0459 1.0000 Uiso . . . . . .
H5 H 0.3490 0.9102 0.0418 0.0459 1.0000 Uiso . . . . . .
C4 C 0.28063(15) 0.8632(2) 0.1251(2) 0.0516 1.0000 Uani . . . . . .
H13 H 0.2932 0.8591 0.1861 0.0799 1.0000 Uiso . . . . . .
H2 H 0.2332 0.9244 0.1000 0.0799 1.0000 Uiso . . . . . .
H3 H 0.2648 0.7756 0.0999 0.0799 1.0000 Uiso . . . . . .
C6 C 0.64653(12) 0.34017(19) 0.25771(12) 0.0279 1.0000 Uani . . . . . .
H18 H 0.6142 0.3495 0.1968 0.0424 1.0000 Uiso . . . . . .
H14 H 0.6244 0.2641 0.2805 0.0424 1.0000 Uiso . . . . . .
H17 H 0.7076 0.3264 0.2639 0.0424 1.0000 Uiso . . . . . .
C7 C 0.63570(10) 0.46711(16) 0.30603(10) 0.0209 1.0000 Uani . . . . . .
H19 H 0.6621 0.4511 0.3684 0.0251 1.0000 Uiso . . . . . .
C8 C 0.45882(10) 0.35472(15) 0.28289(9) 0.0161 1.0000 Uani . . . . . .
C9 C 0.37835(9) 0.33075(14) 0.21566(10) 0.0157 1.0000 Uani . . . . . .
C10 C 0.24428(9) 0.37831(15) 0.06116(10) 0.0165 1.0000 Uani . . . . . .
H35 H 0.2035 0.3618 0.0943 0.0204 1.0000 Uiso . . . . . .
C11 C 0.20602(10) 0.49238(17) -0.00373(10) 0.0221 1.0000 Uani . . . . . .
H34 H 0.1492 0.4651 -0.0422 0.0258 1.0000 Uiso . . . . . .
H33 H 0.1968 0.5707 0.0283 0.0258 1.0000 Uiso . . . . . .
C12 C 0.26454(11) 0.53267(17) -0.05863(10) 0.0239 1.0000 Uani . . . . . .
H15 H 0.2443 0.6182 -0.0867 0.0289 1.0000 Uiso . . . . . .
H32 H 0.2587 0.4667 -0.1038 0.0289 1.0000 Uiso . . . . . .
C13 C 0.42005(13) 0.6234(2) 0.38002(13) 0.0348 1.0000 Uani . . . . . .
H46 H 0.4156 0.6528 0.4344 0.0526 1.0000 Uiso . . . . . .
H16 H 0.3821 0.5471 0.3598 0.0526 1.0000 Uiso . . . . . .
H45 H 0.4024 0.6944 0.3380 0.0526 1.0000 Uiso . . . . . .
C14 C 0.51455(11) 0.58343(16) 0.39026(10) 0.0214 1.0000 Uani . . . . . .
H41 H 0.5318 0.5124 0.4340 0.0258 1.0000 Uiso . . . . . .
C15 C 0.68378(12) 0.5848(2) 0.27982(14) 0.0326 1.0000 Uani . . . . . .
H22 H 0.7459 0.5659 0.2969 0.0497 1.0000 Uiso . . . . . .
H20 H 0.6741 0.6650 0.3081 0.0497 1.0000 Uiso . . . . . .
H21 H 0.6621 0.5968 0.2181 0.0497 1.0000 Uiso . . . . . .
C16 C 0.36342(11) 0.54692(16) -0.00700(10) 0.0214 1.0000 Uani . . . . . .
H31 H 0.3730 0.6364 0.0175 0.0261 1.0000 Uiso . . . . . .
H30 H 0.3965 0.5401 -0.0480 0.0261 1.0000 Uiso . . . . . .
C17 C 0.40188(9) 0.44370(15) 0.06715(9) 0.0168 1.0000 Uani . . . . . .
H29 H 0.4596 0.4770 0.1031 0.0196 1.0000 Uiso . . . . . .
C18 C 0.41509(10) 0.30406(16) 0.03289(10) 0.0207 1.0000 Uani . . . . . .
H27 H 0.4554 0.3114 -0.0007 0.0253 1.0000 Uiso . . . . . .
H28 H 0.4414 0.2456 0.0817 0.0253 1.0000 Uiso . . . . . .
C19 C 0.32949(11) 0.23905(16) -0.02417(11) 0.0224 1.0000 Uani . . . . . .
H26 H 0.3412 0.1460 -0.0335 0.0271 1.0000 Uiso . . . . . .
H25 H 0.3117 0.2834 -0.0802 0.0271 1.0000 Uiso . . . . . .
C20 C 0.25294(10) 0.24615(16) 0.01409(11) 0.0213 1.0000 Uani . . . . . .
H24 H 0.2594 0.1724 0.0547 0.0263 1.0000 Uiso . . . . . .
H23 H 0.1986 0.2318 -0.0327 0.0263 1.0000 Uiso . . . . . .
C21 C 0.33110(10) 0.21765(16) 0.22909(10) 0.0200 1.0000 Uani . . . . . .
H40 H 0.2769 0.1999 0.1882 0.0242 1.0000 Uiso . . . . . .
C22 C 0.36091(12) 0.13099(16) 0.29979(11) 0.0240 1.0000 Uani . . . . . .
H39 H 0.3264 0.0596 0.3058 0.0289 1.0000 Uiso . . . . . .
C23 C 0.44240(12) 0.15283(16) 0.36143(11) 0.0234 1.0000 Uani . . . . . .
H38 H 0.4645 0.0935 0.4071 0.0283 1.0000 Uiso . . . . . .
C24 C 0.48973(11) 0.26582(16) 0.35312(10) 0.0208 1.0000 Uani . . . . . .
H37 H 0.5436 0.2831 0.3949 0.0252 1.0000 Uiso . . . . . .
C25 C 0.57660(16) 0.7020(2) 0.42120(14) 0.0433 1.0000 Uani . . . . . .
H42 H 0.5618 0.7719 0.3780 0.0676 1.0000 Uiso . . . . . .
H43 H 0.6361 0.6742 0.4307 0.0676 1.0000 Uiso . . . . . .
H44 H 0.5705 0.7363 0.4745 0.0676 1.0000 Uiso . . . . . .
B1 B 0.33799(11) 0.42778(16) 0.12984(11) 0.0151 1.0000 Uani . . . . . .
H36 H 0.3246(13) 0.535(2) 0.1541(13) 0.024(5) 1.0000 Uiso . . . . . .
Li5 Li 0.41893(19) 0.6313(3) 0.15585(18) 0.0232 1.0000 Uani . . . . . .

_refine_ls_extinction_method     None
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
P1 . C7 . 1.8671(16) yes
P1 . C8 . 1.8361(15) yes
P1 . C14 . 1.8659(16) yes
O1 . C2 . 1.451(2) yes
O1 . C3 . 1.436(2) yes
C1 . H9 . 0.962 no
C1 . H1 . 0.957 no
C1 . H10 . 0.964 no
C1 . C2 . 1.498(3) yes
C2 . H12 . 0.971 no
C2 . H11 . 0.968 no
C3 . H4 . 0.971 no
C3 . H5 . 0.972 no
C3 . C4 . 1.486(3) yes
C4 . H13 . 0.947 no
C4 . H2 . 0.960 no
C4 . H3 . 0.964 no
C6 . H18 . 0.966 no
C6 . H14 . 0.959 no
C6 . H17 . 0.961 no
C6 . C7 . 1.527(2) yes
C7 . H19 . 0.980 no
C7 . C15 . 1.534(2) yes
C8 . C9 . 1.424(2) yes
C8 . C24 . 1.406(2) yes
C9 . C21 . 1.412(2) yes
C9 . B1 . 1.652(2) yes
C10 . H35 . 0.981 no
C10 . C11 . 1.541(2) yes
C10 . C20 . 1.550(2) yes
C10 . B1 . 1.640(2) yes
C11 . H34 . 0.967 no
C11 . H33 . 0.975 no
C11 . C12 . 1.533(2) yes
C12 . H15 . 0.973 no
C12 . H32 . 0.967 no
C12 . C16 . 1.549(2) yes
C13 . H46 . 0.953 no
C13 . H16 . 0.964 no
C13 . H45 . 0.962 no
C13 . C14 . 1.522(2) yes
C14 . H41 . 0.979 no
C14 . C25 . 1.524(3) yes
C15 . H22 . 0.963 no
C15 . H20 . 0.958 no
C15 . H21 . 0.960 no
C16 . H31 . 0.969 no
C16 . H30 . 0.973 no
C16 . C17 . 1.556(2) yes
C17 . H29 . 0.983 no
C17 . C18 . 1.538(2) yes
C17 . B1 . 1.659(2) yes
C18 . H27 . 0.968 no
C18 . H28 . 0.968 no
C18 . C19 . 1.537(2) yes
C19 . H26 . 0.968 no
C19 . H25 . 0.971 no
C19 . C20 . 1.538(2) yes
C20 . H24 . 0.970 no
C20 . H23 . 0.969 no
C21 . H40 . 0.930 no
C21 . C22 . 1.395(2) yes
C22 . H39 . 0.924 no
C22 . C23 . 1.390(2) yes
C23 . H38 . 0.928 no
C23 . C24 . 1.387(2) yes
C24 . H37 . 0.931 no
C25 . H42 . 0.964 no
C25 . H43 . 0.957 no
C25 . H44 . 0.963 no
B1 . H36 . 1.18(2) 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
C7 . P1 . C8 . 105.97(7) yes
C7 . P1 . C14 . 103.72(7) yes
C8 . P1 . C14 . 100.12(7) yes
C2 . O1 . C3 . 112.26(15) yes
H9 . C1 . H1 . 109.6 no
H9 . C1 . H10 . 109.0 no
H1 . C1 . H10 . 109.4 no
H9 . C1 . C2 . 109.7 no
H1 . C1 . C2 . 109.8 no
H10 . C1 . C2 . 109.4 no
C1 . C2 . O1 . 112.83(17) yes
C1 . C2 . H12 . 109.0 no
O1 . C2 . H12 . 108.8 no
C1 . C2 . H11 . 109.3 no
O1 . C2 . H11 . 108.9 no
H12 . C2 . H11 . 107.9 no
O1 . C3 . H4 . 109.9 no
O1 . C3 . H5 . 109.9 no
H4 . C3 . H5 . 108.0 no
O1 . C3 . C4 . 108.70(17) yes
H4 . C3 . C4 . 109.8 no
H5 . C3 . C4 . 110.4 no
C3 . C4 . H13 . 109.5 no
C3 . C4 . H2 . 108.8 no
H13 . C4 . H2 . 110.6 no
C3 . C4 . H3 . 108.5 no
H13 . C4 . H3 . 110.2 no
H2 . C4 . H3 . 109.2 no
H18 . C6 . H14 . 109.0 no
H18 . C6 . H17 . 108.9 no
H14 . C6 . H17 . 109.5 no
H18 . C6 . C7 . 109.5 no
H14 . C6 . C7 . 110.0 no
H17 . C6 . C7 . 109.9 no
C6 . C7 . P1 . 112.26(11) yes
C6 . C7 . H19 . 108.3 no
P1 . C7 . H19 . 108.5 no
C6 . C7 . C15 . 110.17(14) yes
P1 . C7 . C15 . 108.98(11) yes
H19 . C7 . C15 . 108.6 no
P1 . C8 . C9 . 119.56(11) yes
P1 . C8 . C24 . 118.77(11) yes
C9 . C8 . C24 . 121.34(14) yes
C8 . C9 . C21 . 114.57(13) yes
C8 . C9 . B1 . 124.70(13) yes
C21 . C9 . B1 . 120.68(13) yes
H35 . C10 . C11 . 107.9 no
H35 . C10 . C20 . 107.7 no
C11 . C10 . C20 . 111.61(12) yes
H35 . C10 . B1 . 107.6 no
C11 . C10 . B1 . 109.04(12) yes
C20 . C10 . B1 . 112.75(12) yes
C10 . C11 . H34 . 109.0 no
C10 . C11 . H33 . 108.7 no
H34 . C11 . H33 . 107.5 no
C10 . C11 . C12 . 113.92(12) yes
H34 . C11 . C12 . 108.7 no
H33 . C11 . C12 . 108.7 no
C11 . C12 . H15 . 109.1 no
C11 . C12 . H32 . 109.2 no
H15 . C12 . H32 . 107.5 no
C11 . C12 . C16 . 114.58(13) yes
H15 . C12 . C16 . 107.9 no
H32 . C12 . C16 . 108.3 no
H46 . C13 . H16 . 109.7 no
H46 . C13 . H45 . 109.9 no
H16 . C13 . H45 . 109.0 no
H46 . C13 . C14 . 109.8 no
H16 . C13 . C14 . 109.2 no
H45 . C13 . C14 . 109.4 no
C13 . C14 . P1 . 107.99(11) yes
C13 . C14 . H41 . 108.3 no
P1 . C14 . H41 . 108.2 no
C13 . C14 . C25 . 110.84(16) yes
P1 . C14 . C25 . 113.04(12) yes
H41 . C14 . C25 . 108.3 no
C7 . C15 . H22 . 109.4 no
C7 . C15 . H20 . 109.6 no
H22 . C15 . H20 . 109.4 no
C7 . C15 . H21 . 109.6 no
H22 . C15 . H21 . 109.3 no
H20 . C15 . H21 . 109.7 no
C12 . C16 . H31 . 108.1 no
C12 . C16 . H30 . 107.8 no
H31 . C16 . H30 . 107.1 no
C12 . C16 . C17 . 116.63(13) yes
H31 . C16 . C17 . 108.6 no
H30 . C16 . C17 . 108.3 no
C16 . C17 . H29 . 107.9 no
C16 . C17 . C18 . 112.65(12) yes
H29 . C17 . C18 . 108.1 no
C16 . C17 . B1 . 111.47(12) yes
H29 . C17 . B1 . 108.2 no
C18 . C17 . B1 . 108.38(12) yes
C17 . C18 . H27 . 109.0 no
C17 . C18 . H28 . 108.8 no
H27 . C18 . H28 . 108.0 no
C17 . C18 . C19 . 113.72(13) yes
H27 . C18 . C19 . 108.6 no
H28 . C18 . C19 . 108.5 no
C18 . C19 . H26 . 108.6 no
C18 . C19 . H25 . 108.5 no
H26 . C19 . H25 . 107.8 no
C18 . C19 . C20 . 114.21(13) yes
H26 . C19 . C20 . 108.9 no
H25 . C19 . C20 . 108.7 no
C19 . C20 . C10 . 116.27(12) yes
C19 . C20 . H24 . 108.0 no
C10 . C20 . H24 . 108.5 no
C19 . C20 . H23 . 108.0 no
C10 . C20 . H23 . 108.3 no
H24 . C20 . H23 . 107.4 no
C9 . C21 . H40 . 117.8 no
C9 . C21 . C22 . 123.98(15) yes
H40 . C21 . C22 . 118.2 no
C21 . C22 . H39 . 120.1 no
C21 . C22 . C23 . 119.82(15) yes
H39 . C22 . C23 . 120.1 no
C22 . C23 . H38 . 120.8 no
C22 . C23 . C24 . 118.37(15) yes
H38 . C23 . C24 . 120.8 no
C8 . C24 . C23 . 121.74(15) yes
C8 . C24 . H37 . 119.0 no
C23 . C24 . H37 . 119.3 no
C14 . C25 . H42 . 109.5 no
C14 . C25 . H43 . 110.0 no
H42 . C25 . H43 . 109.4 no
C14 . C25 . H44 . 109.5 no
H42 . C25 . H44 . 108.9 no
H43 . C25 . H44 . 109.5 no
C17 . B1 . C9 . 114.75(12) yes
C17 . B1 . C10 . 102.72(11) yes
C9 . B1 . C10 . 115.49(12) yes
C17 . B1 . H36 . 109.2(10) no
C9 . B1 . H36 . 108.2(10) no
C10 . B1 . H36 . 106.0(10) no


# looking for ARCHIVE-HKL.CIF 

# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_RNA170419new
_database_code_depnum_ccdc_archive 'CCDC 2039384'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;
_cell_length_a                   10.21740(2)
_cell_length_b                   10.90640(3)
_cell_length_c                   15.03640(3)
_cell_angle_alpha                77.670(3)
_cell_angle_beta                 74.617(3)
_cell_angle_gamma                87.944(3)
_cell_volume                     1577.90(3)

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1 '
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z

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 0.0033 0.0016 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 0.0013 0.0007 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'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            2

# Given Formula = C34 H48 B1 Li1 O1 P1 
# Dc =      1.10 Fooo =    566.00 Mu =      1.11 M =    521.48
# Found Formula = C34 H49 B1 Li1 O1 P1 
# Dc =      1.10 FOOO =    568.00 Mu =      1.11 M =    522.49

_chemical_formula_sum            'C34 H49 B1 Li1 O1 P1'
_chemical_formula_moiety         'C34 H49 B1 Li1 O1 P1'
_chemical_compound_source        .
_chemical_formula_weight         522.49


_cell_measurement_reflns_used    9930
_cell_measurement_theta_min      3
_cell_measurement_theta_max      31
_cell_measurement_temperature    100

_exptl_crystal_description       platelet
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.100
# Non-dispersive F(000): 
_exptl_crystal_F_000             568
_exptl_absorpt_coefficient_mu    0.111

# Sheldrick geometric approximatio 0.99 1.00 
_exptl_absorpt_correction_type   none
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      100
_diffrn_reflns_number            51380
_diffrn_reflns_av_unetI/netI     0.061
_reflns_number_total             10018
_diffrn_reflns_av_R_equivalents  0.047
# Number of reflections without Friedels Law is 0 
# Number of reflections with Friedels Law is 10018 
# Theoretical number of reflections is about 20807 


_diffrn_reflns_theta_min         1.437
_diffrn_reflns_theta_max         31.387
_diffrn_measured_fraction_theta_max 0.964

_diffrn_reflns_theta_full        28.248
_diffrn_measured_fraction_theta_full 0.995


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              -15
_reflns_limit_k_max              15
_reflns_limit_l_min              0
_reflns_limit_l_max              21


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

_refine_diff_density_min         -0.39
_refine_diff_density_max         0.40


# 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 

_refine_ls_number_restraints     0
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7357
_refine_ls_wR_factor_ref         0.0727
_refine_ls_goodness_of_fit_ref   1.0732
_refine_ls_shift/su_max          0.0011448
_refine_ls_shift/su_mean         0.0000584


# The values computed with all filters except I/sigma 
_refine_ls_R_factor_all          0.0532
_refine_ls_wR_factor_all         0.0831

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                7366
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_gt          0.0831


_refine_ls_structure_factor_coef F
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    mixed #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F) + ( 0.00P)² + 0.04P] 
 ,where P=(max(Fo,0) + 2Fc)/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
P1 P 0.84069(4) 0.59370(4) 0.73253(3) 0.0296 1.0000 Uani . . . . . .
C35 C 0.41662(15) 0.67347(15) 0.91014(12) 0.0270 1.0000 Uani . . . . . .
C1 C 0.9111(4) 0.4721(4) 0.9061(3) 0.0302 0.5000 Uani . . . . . .
C2 C 0.44911(15) 0.55160(15) 0.90045(12) 0.0259 1.0000 Uani . . . . . .
C34 C 0.8380(3) 0.5372(3) 0.6322(2) 0.0206 0.5000 Uani . . . . . .
C33 C 0.67262(14) 0.62749(12) 0.80143(9) 0.0163 1.0000 Uani . . . . . .
C3 C 0.64159(13) 0.75287(12) 0.81068(9) 0.0151 1.0000 Uani . . . . . .
B1 B 0.74268(15) 0.87669(14) 0.75909(10) 0.0149 1.0000 Uani . . . . . .
C5 C 0.86682(13) 0.90414(12) 0.80463(9) 0.0151 1.0000 Uani . . . . . .
C6 C 0.96800(14) 0.99563(12) 0.74724(10) 0.0176 1.0000 Uani . . . . . .
C7 C 1.07842(14) 1.02422(13) 0.77826(11) 0.0208 1.0000 Uani . . . . . .
C8 C 1.09654(14) 0.96503(14) 0.86533(11) 0.0213 1.0000 Uani . . . . . .
C9 C 1.21889(16) 0.99400(18) 0.89565(13) 0.0306 1.0000 Uani . . . . . .
C10 C 0.8913(3) 0.4445(3) 0.8144(3) 0.0209 0.5000 Uani . . . . . .
C11 C 0.7416(4) 0.4248(4) 0.6497(3) 0.0371 0.5000 Uani . . . . . .
C12 C 0.57698(15) 0.52968(13) 0.84653(11) 0.0218 1.0000 Uani . . . . . .
C13 C 0.88632(14) 0.84528(13) 0.89356(10) 0.0177 1.0000 Uani . . . . . .
C14 C 0.99873(14) 0.87634(14) 0.92205(10) 0.0208 1.0000 Uani . . . . . .
C15 C 0.96112(16) 1.06724(15) 0.65070(11) 0.0264 1.0000 Uani . . . . . .
C16 C 0.78397(18) 0.75347(16) 0.96570(11) 0.0291 1.0000 Uani . . . . . .
C17 C 0.64787(13) 0.99983(12) 0.73942(10) 0.0169 1.0000 Uani . . . . . .
C18 C 0.58967(15) 1.01734(13) 0.66213(11) 0.0213 1.0000 Uani . . . . . .
C19 C 0.50102(16) 1.11523(14) 0.64607(12) 0.0255 1.0000 Uani . . . . . .
C20 C 0.46717(15) 1.20079(14) 0.70399(12) 0.0263 1.0000 Uani . . . . . .
C21 C 0.37060(19) 1.30533(16) 0.68595(16) 0.0405 1.0000 Uani . . . . . .
C22 C 0.52281(15) 1.18473(13) 0.78005(12) 0.0246 1.0000 Uani . . . . . .
C23 C 0.61046(14) 1.08722(13) 0.79902(10) 0.0198 1.0000 Uani . . . . . .
C24 C 0.65929(17) 1.07945(16) 0.88641(12) 0.0277 1.0000 Uani . . . . . .
C25 C 0.61895(19) 0.93024(17) 0.59454(13) 0.0333 1.0000 Uani . . . . . .
C26 C 1.0185(4) 0.3851(3) 0.7629(3) 0.0318 0.5000 Uani . . . . . .
Li1 Li 0.9748(3) 0.7935(2) 0.70091(19) 0.0241 1.0000 Uani . . . . . .
O1 O 1.16344(11) 0.78608(11) 0.64628(8) 0.0276 1.0000 Uani . . . . . .
C29 C 1.22460(19) 0.7290(2) 0.56712(13) 0.0377 1.0000 Uani . . . . . .
C30 C 1.3535(2) 0.66846(18) 0.58527(13) 0.0359 1.0000 Uani . . . . . .
C31 C 1.25623(18) 0.77613(19) 0.70589(14) 0.0359 1.0000 Uani . . . . . .
C32 C 1.33866(19) 0.66224(17) 0.68884(13) 0.0335 1.0000 Uani . . . . . .
C36 C 0.51098(14) 0.77055(14) 0.86612(11) 0.0214 1.0000 Uani . . . . . .
C28 C 0.8053(4) 0.6460(4) 0.5599(3) 0.0332 0.5000 Uani . . . . . .
C4 C 0.8894(5) 0.6267(5) 0.5267(3) 0.0457 0.5000 Uani . . . . . .
C27 C 0.7753(4) 0.5976(4) 0.6145(3) 0.0293 0.5000 Uani . . . . . .
C37 C 0.6917(5) 0.4828(5) 0.6187(3) 0.0425 0.5000 Uani . . . . . .
C38 C 0.8668(4) 0.4328(3) 0.7712(3) 0.0316 0.5000 Uani . . . . . .
C39 C 0.9903(4) 0.3866(4) 0.7046(4) 0.0453 0.5000 Uani . . . . . .
C40 C 0.8916(5) 0.4238(4) 0.8662(5) 0.0447 0.5000 Uani . . . . . .
H351 H 0.3289 0.6907 0.9472 0.0320 1.0000 Uiso . . . . . .
H21 H 0.3848 0.4839 0.9315 0.0298 1.0000 Uiso . . . . . .
H71 H 1.1433 1.0869 0.7378 0.0254 1.0000 Uiso . . . . . .
H91 H 1.2147 0.9456 0.9567 0.0360 1.0000 Uiso . . . . . .
H92 H 1.2208 1.0811 0.8967 0.0360 1.0000 Uiso . . . . . .
H93 H 1.2990 0.9751 0.8520 0.0360 1.0000 Uiso . . . . . .
H121 H 0.6000 0.4460 0.8391 0.0273 1.0000 Uiso . . . . . .
H141 H 1.0082 0.8344 0.9824 0.0252 1.0000 Uiso . . . . . .
H151 H 1.0366 1.1234 0.6231 0.0324 1.0000 Uiso . . . . . .
H152 H 0.8793 1.1137 0.6561 0.0324 1.0000 Uiso . . . . . .
H153 H 0.9611 1.0098 0.6107 0.0324 1.0000 Uiso . . . . . .
H161 H 0.8155 0.7243 1.0204 0.0350 1.0000 Uiso . . . . . .
H162 H 0.6993 0.7934 0.9828 0.0350 1.0000 Uiso . . . . . .
H163 H 0.7712 0.6836 0.9398 0.0350 1.0000 Uiso . . . . . .
H191 H 0.4621 1.1230 0.5940 0.0303 1.0000 Uiso . . . . . .
H211 H 0.3588 1.3554 0.7323 0.0474 1.0000 Uiso . . . . . .
H212 H 0.4065 1.3573 0.6251 0.0474 1.0000 Uiso . . . . . .
H213 H 0.2849 1.2714 0.6887 0.0474 1.0000 Uiso . . . . . .
H221 H 0.5010 1.2429 0.8214 0.0291 1.0000 Uiso . . . . . .
H241 H 0.6234 1.1465 0.9169 0.0339 1.0000 Uiso . . . . . .
H242 H 0.7562 1.0852 0.8705 0.0339 1.0000 Uiso . . . . . .
H243 H 0.6305 1.0016 0.9299 0.0339 1.0000 Uiso . . . . . .
H251 H 0.5717 0.9560 0.5471 0.0417 1.0000 Uiso . . . . . .
H252 H 0.7138 0.9310 0.5652 0.0417 1.0000 Uiso . . . . . .
H253 H 0.5900 0.8470 0.6277 0.0417 1.0000 Uiso . . . . . .
H291 H 1.1644 0.6672 0.5616 0.0453 1.0000 Uiso . . . . . .
H292 H 1.2449 0.7911 0.5091 0.0453 1.0000 Uiso . . . . . .
H301 H 1.3627 0.5868 0.5707 0.0439 1.0000 Uiso . . . . . .
H302 H 1.4316 0.7185 0.5468 0.0439 1.0000 Uiso . . . . . .
H311 H 1.2075 0.7656 0.7715 0.0431 1.0000 Uiso . . . . . .
H312 H 1.3135 0.8493 0.6896 0.0431 1.0000 Uiso . . . . . .
H321 H 1.2922 0.5862 0.7268 0.0415 1.0000 Uiso . . . . . .
H322 H 1.4252 0.6653 0.7017 0.0415 1.0000 Uiso . . . . . .
H361 H 0.4860 0.8538 0.8734 0.0262 1.0000 Uiso . . . . . .
H391 H 1.0052 0.3000 0.7262 0.0532 0.5000 Uiso . . . . . .
H392 H 1.0710 0.4332 0.7015 0.0532 0.5000 Uiso . . . . . .
H393 H 0.9788 0.3996 0.6427 0.0532 0.5000 Uiso . . . . . .
H261 H 1.0179 0.2967 0.7854 0.0391 0.5000 Uiso . . . . . .
H262 H 1.0621 0.4263 0.7958 0.0391 0.5000 Uiso . . . . . .
H263 H 1.0676 0.4031 0.6967 0.0391 0.5000 Uiso . . . . . .
H401 H 0.9235 0.3427 0.8852 0.0617 0.5000 Uiso . . . . . .
H402 H 0.9494 0.4826 0.8834 0.0617 0.5000 Uiso . . . . . .
H403 H 0.8019 0.4299 0.9098 0.0617 0.5000 Uiso . . . . . .
H11 H 0.9319 0.3974 0.9449 0.0376 0.5000 Uiso . . . . . .
H12 H 0.9888 0.5295 0.8887 0.0376 0.5000 Uiso . . . . . .
H13 H 0.8359 0.5109 0.9414 0.0376 0.5000 Uiso . . . . . .
H281 H 0.8041 0.6198 0.5037 0.0406 0.5000 Uiso . . . . . .
H282 H 0.8743 0.7117 0.5433 0.0406 0.5000 Uiso . . . . . .
H283 H 0.7203 0.6805 0.5847 0.0406 0.5000 Uiso . . . . . .
H41 H 0.8586 0.6319 0.4717 0.0578 0.5000 Uiso . . . . . .
H42 H 0.9297 0.7097 0.5213 0.0578 0.5000 Uiso . . . . . .
H43 H 0.9584 0.5678 0.5283 0.0578 0.5000 Uiso . . . . . .
H111 H 0.7481 0.3997 0.5905 0.0434 0.5000 Uiso . . . . . .
H112 H 0.7670 0.3543 0.6912 0.0434 0.5000 Uiso . . . . . .
H113 H 0.6511 0.4450 0.6750 0.0434 0.5000 Uiso . . . . . .
H371 H 0.6636 0.4860 0.5641 0.0530 0.5000 Uiso . . . . . .
H372 H 0.6137 0.4716 0.6727 0.0530 0.5000 Uiso . . . . . .
H373 H 0.7459 0.4075 0.6286 0.0530 0.5000 Uiso . . . . . .
H381 H 0.7881 0.3836 0.7780 0.0416 0.5000 Uiso . . . . . .
H101 H 0.8185 0.3836 0.8354 0.0263 0.5000 Uiso . . . . . .
H341 H 0.9190 0.4901 0.6293 0.0258 0.5000 Uiso . . . . . .
H271 H 0.7150 0.6672 0.6098 0.0376 0.5000 Uiso . . . . . .
H1 H 0.8002(18) 0.8589(17) 0.6841(12) 0.022(4) 1.0000 Uiso . . . . . .

_refine_ls_extinction_method     None
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
P1 . C34 . 1.754(3) yes
P1 . C33 . 1.8254(14) yes
P1 . C10 . 1.963(4) yes
P1 . C27 . 2.048(4) yes
P1 . C38 . 1.761(3) yes
C35 . C2 . 1.387(2) yes
C35 . C36 . 1.387(2) yes
C35 . H351 . 0.958 no
C1 . C10 . 1.538(5) yes
C1 . C40 . 0.941(6) yes
C1 . H403 . 1.206 no
C1 . H11 . 0.948 no
C1 . H12 . 0.972 no
C1 . H13 . 0.953 no
C2 . C12 . 1.386(2) yes
C2 . H21 . 0.959 no
C34 . C11 . 1.534(4) yes
C34 . C28 . 1.522(5) yes
C34 . C4 . 1.637(5) yes
C34 . C27 . 0.949(5) yes
C34 . C37 . 1.704(5) yes
C34 . H341 . 0.954 no
C33 . C3 . 1.4201(18) yes
C33 . C12 . 1.4025(18) yes
C3 . B1 . 1.6492(19) yes
C3 . C36 . 1.4046(19) yes
B1 . C5 . 1.656(2) yes
B1 . C17 . 1.649(2) yes
B1 . H1 . 1.179(18) no
C5 . C6 . 1.4289(18) yes
C5 . C13 . 1.4160(18) yes
C6 . C7 . 1.3980(19) yes
C6 . C15 . 1.513(2) yes
C7 . C8 . 1.387(2) yes
C7 . H71 . 0.958 no
C8 . C9 . 1.504(2) yes
C8 . C14 . 1.388(2) yes
C9 . H91 . 0.947 no
C9 . H92 . 0.954 no
C9 . H93 . 0.951 no
C10 . C26 . 1.526(4) yes
C10 . C38 . 0.791(5) yes
C10 . H101 . 0.956 no
C11 . C37 . 0.924(6) yes
C11 . H111 . 0.971 no
C11 . H112 . 0.956 no
C11 . H113 . 0.939 no
C12 . H121 . 0.957 no
C13 . C14 . 1.4029(19) yes
C13 . C16 . 1.511(2) yes
C14 . H141 . 0.953 no
C15 . H151 . 0.947 no
C15 . H152 . 0.956 no
C15 . H153 . 0.957 no
C16 . H161 . 0.950 no
C16 . H162 . 0.952 no
C16 . H163 . 0.954 no
C17 . C18 . 1.416(2) yes
C17 . C23 . 1.419(2) yes
C18 . C19 . 1.398(2) yes
C18 . C25 . 1.502(2) yes
C19 . C20 . 1.383(2) yes
C19 . H191 . 0.955 no
C20 . C21 . 1.509(2) yes
C20 . C22 . 1.383(2) yes
C21 . H211 . 0.955 no
C21 . H212 . 0.953 no
C21 . H213 . 0.950 no
C22 . C23 . 1.397(2) yes
C22 . H221 . 0.961 no
C23 . C24 . 1.510(2) yes
C24 . H241 . 0.956 no
C24 . H242 . 0.956 no
C24 . H243 . 0.956 no
C25 . H251 . 0.953 no
C25 . H252 . 0.952 no
C25 . H253 . 0.953 no
C26 . C38 . 1.599(5) yes
C26 . C39 . 0.989(6) yes
C26 . C40 . 1.856(7) yes
C26 . H391 . 1.205 no
C26 . H392 . 0.983 no
C26 . H261 . 0.951 no
C26 . H262 . 0.934 no
C26 . H263 . 0.969 no
O1 . C29 . 1.445(2) yes
O1 . C31 . 1.455(2) yes
C29 . C30 . 1.515(3) yes
C29 . H291 . 0.959 no
C29 . H292 . 0.962 no
C30 . C32 . 1.511(3) yes
C30 . H301 . 0.957 no
C30 . H302 . 0.959 no
C31 . C32 . 1.505(3) yes
C31 . H311 . 0.964 no
C31 . H312 . 0.956 no
C32 . H321 . 0.960 no
C32 . H322 . 0.957 no
C36 . H361 . 0.955 no
C28 . C4 . 0.915(6) yes
C28 . C27 . 0.859(5) yes
C28 . H281 . 0.951 no
C28 . H282 . 0.970 no
C28 . H283 . 0.948 no
C28 . H271 . 1.076 no
C4 . C27 . 1.494(5) yes
C4 . H281 . 1.030 no
C4 . H282 . 1.007 no
C4 . H41 . 0.950 no
C4 . H42 . 0.986 no
C4 . H43 . 0.938 no
C27 . C37 . 1.521(5) yes
C27 . H283 . 1.122 no
C27 . H271 . 0.964 no
C37 . H111 . 1.153 no
C37 . H113 . 0.858 no
C37 . H371 . 0.933 no
C37 . H372 . 0.965 no
C37 . H373 . 0.981 no
C38 . C39 . 1.532(5) yes
C38 . C40 . 1.499(7) yes
C38 . H381 . 0.953 no
C38 . H101 . 1.005 no
C39 . H391 . 0.952 no
C39 . H392 . 0.970 no
C39 . H393 . 0.949 no
C39 . H263 . 0.788 no
C40 . H401 . 0.944 no
C40 . H402 . 1.003 no
C40 . H403 . 0.985 no
C40 . H101 . 1.122 no
H392 . H263 . 0.356 no
H402 . H12 . 0.692 no
H281 . H41 . 0.629 no
H282 . H42 . 0.577 no
H283 . H271 . 0.364 no
H111 . H373 . 0.591 no
H113 . H372 . 0.476 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
C34 . P1 . C33 . 113.59(11) yes
C34 . P1 . C10 . 102.25(16) yes
C33 . P1 . C10 . 102.69(11) yes
C34 . P1 . C27 . 27.54(13) yes
C33 . P1 . C27 . 92.97(11) yes
C10 . P1 . C27 . 126.52(17) yes
C34 . P1 . C38 . 79.32(19) yes
C33 . P1 . C38 . 106.72(13) yes
C10 . P1 . C38 . 23.73(16) yes
C27 . P1 . C38 . 102.8(2) yes
C2 . C35 . C36 . 120.10(14) yes
C2 . C35 . H351 . 120.0 no
C36 . C35 . H351 . 119.9 no
C10 . C1 . C40 . 22.8(3) yes
C10 . C1 . H403 . 63.0 no
C40 . C1 . H403 . 52.9 no
C10 . C1 . H11 . 110.3 no
C40 . C1 . H11 . 89.2 no
H403 . C1 . H11 . 91.9 no
C10 . C1 . H12 . 107.3 no
C40 . C1 . H12 . 124.2 no
H403 . C1 . H12 . 160.3 no
H11 . C1 . H12 . 107.8 no
C10 . C1 . H13 . 114.3 no
C40 . C1 . H13 . 116.2 no
H403 . C1 . H13 . 65.7 no
H11 . C1 . H13 . 109.5 no
H12 . C1 . H13 . 107.4 no
C35 . C2 . C12 . 118.61(13) yes
C35 . C2 . H21 . 120.5 no
C12 . C2 . H21 . 120.9 no
P1 . C34 . C11 . 115.5(2) yes
P1 . C34 . C28 . 108.0(2) yes
C11 . C34 . C28 . 110.7(3) yes
P1 . C34 . C4 . 120.6(2) yes
C11 . C34 . C4 . 120.3(3) yes
C28 . C34 . C4 . 33.4(2) yes
P1 . C34 . C27 . 93.7(3) yes
C11 . C34 . C27 . 94.3(4) yes
C28 . C34 . C27 . 30.9(3) yes
C4 . C34 . C27 . 64.3(3) yes
P1 . C34 . C37 . 121.5(2) yes
C11 . C34 . C37 . 32.6(2) yes
C28 . C34 . C37 . 79.0(3) yes
C4 . C34 . C37 . 97.1(3) yes
C27 . C34 . C37 . 62.6(3) yes
P1 . C34 . H341 . 96.2 no
C11 . C34 . H341 . 96.4 no
C28 . C34 . H341 . 129.6 no
C4 . C34 . H341 . 96.2 no
C27 . C34 . H341 . 160.5 no
C37 . C34 . H341 . 124.2 no
P1 . C33 . C3 . 119.26(10) yes
P1 . C33 . C12 . 120.00(10) yes
C3 . C33 . C12 . 120.71(13) yes
C33 . C3 . B1 . 125.61(12) yes
C33 . C3 . C36 . 115.69(12) yes
B1 . C3 . C36 . 118.65(12) yes
C3 . B1 . C5 . 119.15(11) yes
C3 . B1 . C17 . 108.35(10) yes
C5 . B1 . C17 . 113.22(11) yes
C3 . B1 . H1 . 105.5(9) no
C5 . B1 . H1 . 103.7(9) no
C17 . B1 . H1 . 105.8(9) no
B1 . C5 . C6 . 116.71(11) yes
B1 . C5 . C13 . 127.47(11) yes
C6 . C5 . C13 . 115.81(12) yes
C5 . C6 . C7 . 121.32(12) yes
C5 . C6 . C15 . 122.16(12) yes
C7 . C6 . C15 . 116.51(12) yes
C6 . C7 . C8 . 122.15(13) yes
C6 . C7 . H71 . 118.5 no
C8 . C7 . H71 . 119.3 no
C7 . C8 . C9 . 121.16(14) yes
C7 . C8 . C14 . 117.18(13) yes
C9 . C8 . C14 . 121.65(14) yes
C8 . C9 . H91 . 109.9 no
C8 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 109.4 no
C8 . C9 . H93 . 109.4 no
H91 . C9 . H93 . 109.7 no
H92 . C9 . H93 . 109.1 no
C1 . C10 . P1 . 112.6(2) yes
C1 . C10 . C26 . 109.8(3) yes
P1 . C10 . C26 . 111.6(3) yes
C1 . C10 . C38 . 169.4(5) yes
P1 . C10 . C38 . 63.7(4) yes
C26 . C10 . C38 . 80.5(4) yes
C1 . C10 . H101 . 104.1 no
P1 . C10 . H101 . 109.7 no
C26 . C10 . H101 . 108.7 no
C38 . C10 . H101 . 69.5 no
C34 . C11 . C37 . 83.8(4) yes
C34 . C11 . H111 . 109.5 no
C37 . C11 . H111 . 74.9 no
C34 . C11 . H112 . 110.5 no
C37 . C11 . H112 . 163.0 no
H111 . C11 . H112 . 107.1 no
C34 . C11 . H113 . 111.3 no
C37 . C11 . H113 . 54.8 no
H111 . C11 . H113 . 108.5 no
H112 . C11 . H113 . 109.8 no
C33 . C12 . C2 . 121.58(13) yes
C33 . C12 . H121 . 119.3 no
C2 . C12 . H121 . 119.2 no
C5 . C13 . C14 . 121.17(12) yes
C5 . C13 . C16 . 122.63(12) yes
C14 . C13 . C16 . 116.06(12) yes
C13 . C14 . C8 . 122.37(13) yes
C13 . C14 . H141 . 118.5 no
C8 . C14 . H141 . 119.1 no
C6 . C15 . H151 . 110.4 no
C6 . C15 . H152 . 109.8 no
H151 . C15 . H152 . 109.2 no
C6 . C15 . H153 . 109.8 no
H151 . C15 . H153 . 109.2 no
H152 . C15 . H153 . 108.5 no
C13 . C16 . H161 . 109.9 no
C13 . C16 . H162 . 109.8 no
H161 . C16 . H162 . 109.3 no
C13 . C16 . H163 . 109.8 no
H161 . C16 . H163 . 109.1 no
H162 . C16 . H163 . 109.0 no
B1 . C17 . C18 . 119.27(12) yes
B1 . C17 . C23 . 124.63(12) yes
C18 . C17 . C23 . 115.93(12) yes
C17 . C18 . C19 . 121.59(14) yes
C17 . C18 . C25 . 121.36(13) yes
C19 . C18 . C25 . 117.05(13) yes
C18 . C19 . C20 . 121.79(14) yes
C18 . C19 . H191 . 119.2 no
C20 . C19 . H191 . 119.0 no
C19 . C20 . C21 . 121.05(16) yes
C19 . C20 . C22 . 117.34(13) yes
C21 . C20 . C22 . 121.59(16) yes
C20 . C21 . H211 . 110.0 no
C20 . C21 . H212 . 109.7 no
H211 . C21 . H212 . 108.8 no
C20 . C21 . H213 . 110.1 no
H211 . C21 . H213 . 109.1 no
H212 . C21 . H213 . 109.2 no
C20 . C22 . C23 . 122.50(14) yes
C20 . C22 . H221 . 119.0 no
C23 . C22 . H221 . 118.5 no
C17 . C23 . C22 . 120.84(14) yes
C17 . C23 . C24 . 122.80(13) yes
C22 . C23 . C24 . 116.35(13) yes
C23 . C24 . H241 . 110.3 no
C23 . C24 . H242 . 110.6 no
H241 . C24 . H242 . 108.4 no
C23 . C24 . H243 . 110.4 no
H241 . C24 . H243 . 108.5 no
H242 . C24 . H243 . 108.4 no
C18 . C25 . H251 . 110.0 no
C18 . C25 . H252 . 110.0 no
H251 . C25 . H252 . 109.0 no
C18 . C25 . H253 . 109.7 no
H251 . C25 . H253 . 108.9 no
H252 . C25 . H253 . 109.1 no
C10 . C26 . C38 . 29.19(19) yes
C10 . C26 . C39 . 96.7(4) yes
C38 . C26 . C39 . 68.0(3) yes
C10 . C26 . C40 . 23.64(18) yes
C38 . C26 . C40 . 50.8(2) yes
C39 . C26 . C40 . 118.5(4) yes
C10 . C26 . H391 . 118.6 no
C38 . C26 . H391 . 94.6 no
C39 . C26 . H391 . 50.2 no
C40 . C26 . H391 . 124.2 no
C10 . C26 . H392 . 117.7 no
C38 . C26 . H392 . 104.1 no
C39 . C26 . H392 . 58.9 no
C40 . C26 . H392 . 135.2 no
H391 . C26 . H392 . 89.8 no
C10 . C26 . H261 . 111.9 no
C38 . C26 . H261 . 110.2 no
C39 . C26 . H261 . 98.8 no
C40 . C26 . H261 . 97.7 no
H391 . C26 . H261 . 49.2 no
C10 . C26 . H262 . 84.0 no
C38 . C26 . H262 . 110.9 no
C39 . C26 . H262 . 147.9 no
C40 . C26 . H262 . 70.7 no
H391 . C26 . H262 . 152.9 no
C10 . C26 . H263 . 130.1 no
C38 . C26 . H263 . 108.1 no
C39 . C26 . H263 . 47.5 no
C40 . C26 . H263 . 152.1 no
H391 . C26 . H263 . 69.1 no
H392 . C26 . H261 . 127.0 no
H392 . C26 . H262 . 92.3 no
H261 . C26 . H262 . 110.7 no
H392 . C26 . H263 . 21.0 no
H261 . C26 . H263 . 107.8 no
H262 . C26 . H263 . 109.1 no
C29 . O1 . C31 . 108.66(13) yes
O1 . C29 . C30 . 106.60(14) yes
O1 . C29 . H291 . 110.9 no
C30 . C29 . H291 . 110.4 no
O1 . C29 . H292 . 110.7 no
C30 . C29 . H292 . 110.6 no
H291 . C29 . H292 . 107.7 no
C29 . C30 . C32 . 104.67(14) yes
C29 . C30 . H301 . 110.9 no
C32 . C30 . H301 . 111.7 no
C29 . C30 . H302 . 110.5 no
C32 . C30 . H302 . 111.1 no
H301 . C30 . H302 . 108.0 no
O1 . C31 . C32 . 104.87(13) yes
O1 . C31 . H311 . 111.2 no
C32 . C31 . H311 . 110.7 no
O1 . C31 . H312 . 111.5 no
C32 . C31 . H312 . 110.8 no
H311 . C31 . H312 . 107.8 no
C30 . C32 . C31 . 102.42(15) yes
C30 . C32 . H321 . 111.0 no
C31 . C32 . H321 . 111.7 no
C30 . C32 . H322 . 111.4 no
C31 . C32 . H322 . 112.2 no
H321 . C32 . H322 . 108.1 no
C3 . C36 . C35 . 123.30(13) yes
C3 . C36 . H361 . 118.1 no
C35 . C36 . H361 . 118.6 no
C34 . C28 . C4 . 80.2(4) yes
C34 . C28 . C27 . 34.6(3) yes
C4 . C28 . C27 . 114.7(6) yes
C34 . C28 . H281 . 110.9 no
C4 . C28 . H281 . 67.0 no
C27 . C28 . H281 . 121.3 no
C34 . C28 . H282 . 109.7 no
C4 . C28 . H282 . 64.5 no
C27 . C28 . H282 . 126.3 no
H281 . C28 . H282 . 107.7 no
C34 . C28 . H283 . 110.9 no
C4 . C28 . H283 . 168.6 no
C27 . C28 . H283 . 76.6 no
H281 . C28 . H283 . 109.5 no
H282 . C28 . H283 . 108.0 no
C34 . C28 . H271 . 92.2 no
C4 . C28 . H271 . 169.2 no
C27 . C28 . H271 . 58.4 no
H281 . C28 . H271 . 123.4 no
H282 . C28 . H271 . 111.7 no
H283 . C28 . H271 . 19.4 no
C34 . C4 . C28 . 66.4(4) yes
C34 . C4 . C27 . 34.91(19) yes
C28 . C4 . C27 . 31.5(3) yes
C34 . C4 . H281 . 98.8 no
C28 . C4 . H281 . 58.2 no
C27 . C4 . H281 . 74.9 no
C34 . C4 . H282 . 99.7 no
C28 . C4 . H282 . 60.4 no
C27 . C4 . H282 . 78.8 no
H281 . C4 . H282 . 99.2 no
C34 . C4 . H41 . 130.8 no
C28 . C4 . H41 . 91.2 no
C27 . C4 . H41 . 111.6 no
H281 . C4 . H41 . 36.7 no
H282 . C4 . H41 . 106.0 no
C34 . C4 . H42 . 117.8 no
C28 . C4 . H42 . 94.0 no
C27 . C4 . H42 . 109.3 no
H281 . C4 . H42 . 120.3 no
H282 . C4 . H42 . 33.6 no
C34 . C4 . H43 . 76.7 no
C28 . C4 . H43 . 142.8 no
C27 . C4 . H43 . 111.3 no
H281 . C4 . H43 . 126.8 no
H282 . C4 . H43 . 133.9 no
H41 . C4 . H42 . 106.4 no
H41 . C4 . H43 . 110.5 no
H42 . C4 . H43 . 107.4 no
C4 . C27 . P1 . 111.6(3) yes
C4 . C27 . C34 . 80.8(4) yes
P1 . C27 . C34 . 58.7(3) yes
C4 . C27 . C28 . 33.8(4) yes
P1 . C27 . C28 . 126.9(4) yes
C34 . C27 . C28 . 114.5(5) yes
C4 . C27 . C37 . 112.3(3) yes
P1 . C27 . C37 . 114.7(3) yes
C34 . C27 . C37 . 83.8(4) yes
C28 . C27 . C37 . 116.7(4) yes
C4 . C27 . H283 . 89.1 no
P1 . C27 . H283 . 121.0 no
C34 . C27 . H283 . 168.3 no
C28 . C27 . H283 . 55.3 no
C37 . C27 . H283 . 105.6 no
C4 . C27 . H271 . 105.5 no
P1 . C27 . H271 . 106.6 no
C34 . C27 . H271 . 165.3 no
C28 . C27 . H271 . 72.1 no
C37 . C27 . H271 . 105.4 no
H283 . C27 . H271 . 18.2 no
C27 . C37 . C34 . 33.62(19) yes
C27 . C37 . C11 . 96.2(4) yes
C34 . C37 . C11 . 63.5(4) yes
C27 . C37 . H111 . 118.0 no
C34 . C37 . H111 . 90.8 no
C11 . C37 . H111 . 54.4 no
C27 . C37 . H113 . 113.7 no
C34 . C37 . H113 . 102.7 no
C11 . C37 . H113 . 63.5 no
H111 . C37 . H113 . 99.9 no
C27 . C37 . H371 . 113.4 no
C34 . C37 . H371 . 130.1 no
C11 . C37 . H371 . 132.0 no
H111 . C37 . H371 . 78.0 no
H113 . C37 . H371 . 127.0 no
C27 . C37 . H372 . 110.3 no
C34 . C37 . H372 . 117.0 no
C11 . C37 . H372 . 92.9 no
H111 . C37 . H372 . 122.7 no
H113 . C37 . H372 . 29.5 no
C27 . C37 . H373 . 109.1 no
C34 . C37 . H373 . 75.8 no
C11 . C37 . H373 . 23.7 no
H111 . C37 . H373 . 30.9 no
H113 . C37 . H373 . 77.3 no
H371 . C37 . H372 . 109.6 no
H371 . C37 . H373 . 108.4 no
H372 . C37 . H373 . 105.8 no
C26 . C38 . P1 . 119.0(3) yes
C26 . C38 . C10 . 70.3(4) yes
P1 . C38 . C10 . 92.6(4) yes
C26 . C38 . C39 . 36.7(2) yes
P1 . C38 . C39 . 111.6(3) yes
C10 . C38 . C39 . 106.5(5) yes
C26 . C38 . C40 . 73.5(3) yes
P1 . C38 . C40 . 104.2(3) yes
C10 . C38 . C40 . 15.2(3) yes
C39 . C38 . C40 . 110.1(4) yes
C26 . C38 . H381 . 127.3 no
P1 . C38 . H381 . 111.4 no
C10 . C38 . H381 . 123.4 no
C39 . C38 . H381 . 110.3 no
C40 . C38 . H381 . 109.2 no
C26 . C38 . H101 . 101.0 no
P1 . C38 . H101 . 122.9 no
C10 . C38 . H101 . 63.1 no
C39 . C38 . H101 . 124.4 no
C40 . C38 . H101 . 48.4 no
H381 . C38 . H101 . 60.8 no
C38 . C39 . C26 . 75.3(4) yes
C38 . C39 . H391 . 111.4 no
C26 . C39 . H391 . 76.7 no
C38 . C39 . H392 . 109.7 no
C26 . C39 . H392 . 60.2 no
H391 . C39 . H392 . 107.7 no
C38 . C39 . H393 . 110.5 no
C26 . C39 . H393 . 168.2 no
H391 . C39 . H393 . 109.4 no
H392 . C39 . H393 . 108.0 no
C38 . C39 . H263 . 128.0 no
C26 . C39 . H263 . 64.9 no
H391 . C39 . H263 . 91.1 no
H392 . C39 . H263 . 20.2 no
H393 . C39 . H263 . 104.2 no
C38 . C40 . C26 . 55.7(3) yes
C38 . C40 . C1 . 143.0(5) yes
C26 . C40 . C1 . 124.2(5) yes
C38 . C40 . H401 . 108.0 no
C26 . C40 . H401 . 72.1 no
C1 . C40 . H401 . 105.9 no
C38 . C40 . H402 . 126.4 no
C26 . C40 . H402 . 98.6 no
C1 . C40 . H402 . 26.2 no
H401 . C40 . H402 . 105.6 no
C38 . C40 . H403 . 105.9 no
C26 . C40 . H403 . 158.1 no
C1 . C40 . H403 . 77.5 no
H401 . C40 . H403 . 107.0 no
H402 . C40 . H403 . 102.6 no
C38 . C40 . H101 . 42.1 no
C26 . C40 . H101 . 82.8 no
C1 . C40 . H101 . 151.5 no
H401 . C40 . H101 . 90.3 no
H402 . C40 . H101 . 163.7 no
H403 . C40 . H101 . 75.4 no
C26 . H391 . C39 . 53.0 no
C26 . H392 . C39 . 60.9 no
C26 . H392 . H263 . 77.4 no
C39 . H392 . H263 . 49.8 no
C26 . H263 . H392 . 81.7 no
C26 . H263 . C39 . 67.6 no
H392 . H263 . C39 . 110.0 no
C40 . H402 . H12 . 171.0 no
C40 . H403 . C1 . 49.6 no
H402 . H12 . C1 . 24.4 no
C4 . H281 . C28 . 54.8 no
C4 . H281 . H41 . 64.7 no
C28 . H281 . H41 . 113.6 no
C4 . H282 . C28 . 55.1 no
C4 . H282 . H42 . 71.2 no
C28 . H282 . H42 . 126.3 no
C27 . H283 . C28 . 48.2 no
C27 . H283 . H271 . 55.5 no
C28 . H283 . H271 . 100.6 no
H281 . H41 . C4 . 78.6 no
H282 . H42 . C4 . 75.1 no
C37 . H111 . C11 . 50.7 no
C37 . H111 . H373 . 58.3 no
C11 . H111 . H373 . 8.1 no
C11 . H113 . C37 . 61.7 no
C11 . H113 . H372 . 149.1 no
C37 . H113 . H372 . 87.8 no
C37 . H372 . H113 . 62.7 no
H111 . H373 . C37 . 90.9 no
C40 . H101 . C38 . 89.5 no
C40 . H101 . C10 . 42.2 no
C38 . H101 . C10 . 47.5 no
C28 . H271 . C27 . 49.4 no
C28 . H271 . H283 . 60.0 no
C27 . H271 . H283 . 106.4 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
C34 . H341 . C26 . 129 0.95 2.53 3.213(3) yes
C34 . H341 . C39 . 138 0.95 1.71 2.501(3) yes




# end of ARCHIVE-HKL.CIF 
####################################################################### 
# 
# 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_RNA151119
_database_code_depnum_ccdc_archive 'CCDC 2039386'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_date             2019-11-18T16:38:37-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C20 H31 B P'
_chemical_formula_weight         313.23

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.7245(2)
_cell_length_b                   11.1972(4)
_cell_length_c                   21.39050(10)
_cell_angle_alpha                90
_cell_angle_beta                 97.583(4)
_cell_angle_gamma                90
_cell_volume                     1833.94(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5291
_cell_measurement_theta_min      2.65
_cell_measurement_theta_max      25.34

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#




_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             684
_exptl_special_details           ?

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6692
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_number            27023
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.057
_diffrn_reflns_theta_max         24.708
_diffrn_reflns_theta_full        24.708
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.99
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.99
_diffrn_reflns_point_group_measured_fraction_max 0.99
_reflns_Friedel_coverage         0
_reflns_number_total             3091
_reflns_number_gt                2359
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2016/4
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0948P)²+1.3650P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3091
_refine_ls_number_parameters     277
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0584
_refine_ls_wR_factor_ref         0.1787
_refine_ls_wR_factor_gt          0.1578
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.205
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.547
_refine_diff_density_min         -0.607
_refine_diff_density_rms         0.084

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.102 0.094 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.001 0.001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.8612(4) 0.9800(3) 0.41296(16) 0.0391(8) Uani 1 1 d . . . . .
H1A H 0.924287 1.044258 0.393598 0.047 Uiso 1 1 calc R U . . .
H1B H 0.846068 1.005956 0.456143 0.047 Uiso 1 1 calc R U . . .
C2 C 0.6802(4) 0.9651(3) 0.37459(19) 0.0443(9) Uani 1 1 d . . . . .
H2A H 0.693079 0.969405 0.329211 0.053 Uiso 1 1 calc R U . . .
H2B H 0.606115 1.033089 0.384152 0.053 Uiso 1 1 calc R U . . .
C3 C 0.5842(4) 0.8478(3) 0.38656(18) 0.0368(8) Uani 1 1 d . . . . .
H3A H 0.477(5) 0.851(3) 0.3558(16) 0.044 Uiso 1 1 d . U . . .
C5 C 0.7600(3) 0.7117(2) 0.30530(13) 0.0248(6) Uani 1 1 d . . . . .
C6 C 0.7041(4) 0.5942(3) 0.29263(14) 0.0321(7) Uani 1 1 d . . . . .
C11 C 0.8786(4) 0.7504(3) 0.43053(14) 0.0322(7) Uani 1 1 d . . . . .
H11A H 0.965(4) 0.680(3) 0.4295(15) 0.039 Uiso 1 1 d . U . . .
C13 C 0.8369(4) 0.7714(3) 0.25839(14) 0.0384(8) Uani 1 1 d . . . . .
H13 H 0.890739 0.845799 0.27005 0.046 Uiso 1 1 calc R U . A 1
C14 C 0.3687(4) 0.5368(3) 0.33130(16) 0.0333(7) Uani 1 1 d . . . . .
H14A H 0.375(4) 0.465(3) 0.3077(16) 0.04 Uiso 1 1 d . U . . .
C15 C 0.2916(4) 0.6327(3) 0.28576(15) 0.0389(8) Uani 1 1 d . . . . .
H15A H 0.175001 0.6081 0.266382 0.058 Uiso 1 1 calc R U . . .
H15B H 0.367067 0.644104 0.252835 0.058 Uiso 1 1 calc R U . . .
H15C H 0.282985 0.707822 0.308653 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9740(4) 0.8672(3) 0.41752(14) 0.0325(7) Uani 1 1 d . . . . .
H21A H 1.072486 0.878701 0.45158 0.039 Uiso 1 1 calc R U . . .
H21B H 1.023959 0.857887 0.377509 0.039 Uiso 1 1 calc R U . . .
C70 C 0.713(2) 0.5567(10) 0.2269(6) 0.032(3) Uani 0.5 1 d . . P B 1
H70 H 0.667909 0.480224 0.214518 0.038 Uiso 0.5 1 calc R U P B 1
C80 C 0.7806(14) 0.6224(11) 0.1832(5) 0.032(2) Uani 0.5 1 d . . P B 1
H80 H 0.784728 0.590831 0.142236 0.038 Uiso 0.5 1 calc R U P B 1
C120 C 0.8433(19) 0.7350(10) 0.1980(6) 0.029(3) Uani 0.5 1 d . . P B 1
H120 H 0.888472 0.784523 0.167976 0.035 Uiso 0.5 1 calc R U P B 1
C71 C 0.7260(18) 0.5178(9) 0.2429(5) 0.023(2) Uani 0.5 1 d . . P B 2
H71 H 0.689621 0.436704 0.240797 0.028 Uiso 0.5 1 calc R U P B 2
C81 C 0.8067(14) 0.5737(9) 0.1972(5) 0.028(2) Uani 0.5 1 d . . P B 2
H81 H 0.825676 0.531618 0.160164 0.034 Uiso 0.5 1 calc R U P B 2
C121 C 0.8591(19) 0.6890(12) 0.2051(7) 0.031(3) Uani 0.5 1 d . . P B 2
H121 H 0.91739 0.721466 0.17261 0.037 Uiso 0.5 1 calc R U P B 2
C90 C 0.6407(8) 0.8514(5) 0.5000(3) 0.0241(8) Uani 0.52 1 d . . P C 1
H90A H 0.69137 0.932445 0.506341 0.029 Uiso 0.52 1 calc R U P C 1
H90B H 0.582647 0.832158 0.537384 0.029 Uiso 0.52 1 calc R U P C 1
C100 C 0.7885(8) 0.7623(5) 0.4963(3) 0.0241(8) Uani 0.52 1 d . . P C 1
H10A H 0.743898 0.682283 0.505741 0.029 Uiso 0.52 1 calc R U P C 1
H10B H 0.882901 0.781901 0.530679 0.029 Uiso 0.52 1 calc R U P C 1
C220 C 0.5033(8) 0.8528(5) 0.4417(3) 0.0241(8) Uani 0.52 1 d . . P C 1
H22A H 0.424132 0.783548 0.44291 0.029 Uiso 0.52 1 calc R U P C 1
H22B H 0.432568 0.926564 0.441472 0.029 Uiso 0.52 1 calc R U P C 1
C91 C 0.7080(9) 0.8130(6) 0.5135(3) 0.0241(8) Uani 0.48 1 d . . P C 2
H91A H 0.667454 0.783937 0.552831 0.029 Uiso 0.48 1 calc R U P C 2
H91B H 0.76114 0.892692 0.522473 0.029 Uiso 0.48 1 calc R U P C 2
C101 C 0.8492(9) 0.7275(6) 0.4957(3) 0.0241(8) Uani 0.48 1 d . . P C 2
H10C H 0.959117 0.739664 0.524484 0.029 Uiso 0.48 1 calc R U P C 2
H10D H 0.81124 0.643765 0.500003 0.029 Uiso 0.48 1 calc R U P C 2
C221 C 0.5511(9) 0.8265(6) 0.4635(3) 0.0241(8) Uani 0.48 1 d . . P C 2
H22C H 0.481492 0.894817 0.47577 0.029 Uiso 0.48 1 calc R U P C 2
H22D H 0.478147 0.754126 0.464979 0.029 Uiso 0.48 1 calc R U P C 2
C160 C 0.2376(8) 0.5020(6) 0.3733(3) 0.0359(13) Uani 0.6 1 d . . P D 1
H16A H 0.233026 0.563322 0.405694 0.054 Uiso 0.6 1 calc R U P D 1
H16B H 0.271219 0.425374 0.393515 0.054 Uiso 0.6 1 calc R U P D 1
H16C H 0.122402 0.494287 0.348237 0.054 Uiso 0.6 1 calc R U P D 1
C161 C 0.2823(11) 0.5540(9) 0.3969(5) 0.0341(19) Uani 0.4 1 d . . P D 2
H16D H 0.294834 0.637357 0.410668 0.051 Uiso 0.4 1 calc R U P D 2
H16E H 0.342337 0.501881 0.429631 0.051 Uiso 0.4 1 calc R U P D 2
H16F H 0.158103 0.532954 0.38949 0.051 Uiso 0.4 1 calc R U P D 2
C170 C 0.6413(10) 0.4244(6) 0.4099(4) 0.0288(18) Uani 0.5 1 d . . P E 1
C200 C 0.6180(10) 0.3096(5) 0.3639(3) 0.0333(15) Uani 0.5 1 d D . P E 1
H20A H 0.652579 0.237294 0.388203 0.05 Uiso 0.5 1 calc R U P E 1
H20B H 0.691704 0.31894 0.33028 0.05 Uiso 0.5 1 calc R U P E 1
H20C H 0.495469 0.302842 0.34526 0.05 Uiso 0.5 1 calc R U P E 1
C18 C 0.6540(10) 0.3983(6) 0.4581(3) 0.0417(17) Uani 0.5 1 d D . P E 1
H18A H 0.546079 0.359428 0.466781 0.063 Uiso 0.5 1 calc R U P E 1
H18B H 0.675881 0.469074 0.48497 0.063 Uiso 0.5 1 calc R U P E 1
H18C H 0.75187 0.34249 0.466987 0.063 Uiso 0.5 1 calc R U P E 1
C171 C 0.7206(11) 0.4303(6) 0.3935(3) 0.0254(15) Uani 0.5 1 d . . P F 2
C201 C 0.7140(10) 0.3265(6) 0.3457(3) 0.0376(16) Uani 0.5 1 d . . P F 2
H20D H 0.778713 0.348731 0.311067 0.056 Uiso 0.5 1 calc R U P F 2
H20E H 0.592156 0.30962 0.328983 0.056 Uiso 0.5 1 calc R U P F 2
H20F H 0.766825 0.255146 0.366886 0.056 Uiso 0.5 1 calc R U P F 2
C19 C 0.8305(8) 0.4325(5) 0.4406(3) 0.0299(13) Uani 0.5 1 d . . P F 2
H19A H 0.826509 0.357314 0.463774 0.045 Uiso 0.5 1 calc R U P F 2
H19B H 0.805701 0.499213 0.467721 0.045 Uiso 0.5 1 calc R U P F 2
H19C H 0.94682 0.442835 0.427813 0.045 Uiso 0.5 1 calc R U P F 2
P1 P 0.59931(10) 0.56618(6) 0.36093(3) 0.0272(3) Uani 1 1 d . . . F 2
B1 B 0.7165(4) 0.7429(3) 0.37533(14) 0.0230(7) Uani 1 1 d . . . F 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C21 1.529(5) . ?
C1 C2 1.534(5) . ?
C1 H1A 0.99 . ?
C1 H1B 0.99 . ?
C2 C3 1.546(4) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 C220 1.407(7) . ?
C3 B1 1.596(4) . ?
C3 C221 1.716(7) . ?
C3 H3A 0.99(4) . ?
C5 C6 1.401(4) . ?
C5 C13 1.401(4) . ?
C5 B1 1.616(4) . ?
C6 C71 1.392(13) . ?
C6 C70 1.477(15) . ?
C6 P1 1.789(3) . ?
C11 C101 1.465(7) . ?
C11 C21 1.544(4) . ?
C11 B1 1.606(4) . ?
C11 C100 1.655(6) . ?
C11 H11A 1.03(3) . ?
C13 C120 1.361(13) . ?
C13 C121 1.493(16) . ?
C13 H13 0.95 . ?
C14 C160 1.491(6) . ?
C14 C15 1.518(5) . ?
C14 C161 1.642(9) . ?
C14 P1 1.840(3) . ?
C14 H14A 0.95(4) . ?
C15 H15A 0.98 . ?
C15 H15B 0.98 . ?
C15 H15C 0.98 . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C70 C80 1.347(17) . ?
C70 H70 0.95 . ?
C80 C120 1.372(18) . ?
C80 H80 0.95 . ?
C120 H120 0.95 . ?
C71 C81 1.378(16) . ?
C71 H71 0.95 . ?
C81 C121 1.356(18) . ?
C81 H81 0.95 . ?
C121 H121 0.95 . ?
C90 C100 1.527(8) . ?
C90 C220 1.528(8) . ?
C90 H90A 0.99 . ?
C90 H90B 0.99 . ?
C100 H10A 0.99 . ?
C100 H10B 0.99 . ?
C220 H22A 0.99 . ?
C220 H22B 0.99 . ?
C91 C221 1.515(9) . ?
C91 C101 1.537(8) . ?
C91 H91A 0.99 . ?
C91 H91B 0.99 . ?
C101 H10C 0.99 . ?
C101 H10D 0.99 . ?
C221 H22C 0.99 . ?
C221 H22D 0.99 . ?
C160 H16A 0.98 . ?
C160 H16B 0.98 . ?
C160 H16C 0.98 . ?
C161 H16D 0.98 . ?
C161 H16E 0.98 . ?
C161 H16F 0.98 . ?
C170 C18 1.063(10) . ?
C170 C200 1.615(8) . ?
C200 H20A 0.98 . ?
C200 H20B 0.98 . ?
C200 H20C 0.98 . ?
C18 H18A 0.98 . ?
C18 H18B 0.98 . ?
C18 H18C 0.98 . ?
C171 C19 1.229(9) . ?
C171 C201 1.544(10) . ?
C171 P1 1.872(6) . ?
C201 H20D 0.98 . ?
C201 H20E 0.98 . ?
C201 H20F 0.98 . ?
C19 H19A 0.98 . ?
C19 H19B 0.98 . ?
C19 H19C 0.98 . ?
P1 B1 2.181(3) . ?

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
C21 C1 C2 114.5(2) . . ?
C21 C1 H1A 108.6 . . ?
C2 C1 H1A 108.6 . . ?
C21 C1 H1B 108.6 . . ?
C2 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C1 C2 C3 115.3(3) . . ?
C1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
C1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
C220 C3 C2 112.4(3) . . ?
C2 C3 B1 105.7(2) . . ?
C2 C3 C221 114.4(3) . . ?
B1 C3 C221 102.8(3) . . ?
C220 C3 H3A 98(2) . . ?
C2 C3 H3A 104(2) . . ?
B1 C3 H3A 115(2) . . ?
C221 C3 H3A 115(2) . . ?
C6 C5 C13 117.3(3) . . ?
C6 C5 B1 106.6(2) . . ?
C13 C5 B1 136.1(3) . . ?
C71 C6 C5 131.3(5) . . ?
C5 C6 C70 113.5(5) . . ?
C71 C6 P1 129.1(5) . . ?
C5 C6 P1 99.67(19) . . ?
C101 C11 C21 117.2(3) . . ?
C101 C11 B1 119.1(4) . . ?
C21 C11 B1 104.9(2) . . ?
C21 C11 C100 110.4(3) . . ?
C101 C11 H11A 94.0(18) . . ?
C21 C11 H11A 108.3(19) . . ?
B1 C11 H11A 112.9(18) . . ?
C100 C11 H11A 115.2(18) . . ?
C120 C13 C5 127.5(6) . . ?
C5 C13 C121 110.7(6) . . ?
C120 C13 H13 116.3 . . ?
C5 C13 H13 116.3 . . ?
C160 C14 C15 109.4(3) . . ?
C15 C14 C161 107.2(4) . . ?
C15 C14 P1 112.0(2) . . ?
C161 C14 P1 99.7(4) . . ?
C160 C14 H14A 101(2) . . ?
C15 C14 H14A 108(2) . . ?
C161 C14 H14A 127(2) . . ?
P1 C14 H14A 103(2) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C1 C21 C11 115.4(3) . . ?
C1 C21 H21A 108.4 . . ?
C11 C21 H21A 108.4 . . ?
C1 C21 H21B 108.4 . . ?
C11 C21 H21B 108.4 . . ?
H21A C21 H21B 107.5 . . ?
C80 C70 C6 125.2(10) . . ?
C80 C70 H70 117.4 . . ?
C6 C70 H70 117.4 . . ?
C70 C80 C120 119.9(11) . . ?
C70 C80 H80 120.1 . . ?
C120 C80 H80 120.1 . . ?
C13 C120 C80 116.0(10) . . ?
C13 C120 H120 122 . . ?
C80 C120 H120 122 . . ?
C81 C71 C6 112.0(8) . . ?
C81 C71 H71 124 . . ?
C6 C71 H71 124 . . ?
C121 C81 C71 119.9(10) . . ?
C121 C81 H81 120 . . ?
C71 C81 H81 120 . . ?
C81 C121 C13 128.4(10) . . ?
C81 C121 H121 115.8 . . ?
C13 C121 H121 115.8 . . ?
C100 C90 C220 114.0(4) . . ?
C100 C90 H90A 108.8 . . ?
C220 C90 H90A 108.8 . . ?
C100 C90 H90B 108.8 . . ?
C220 C90 H90B 108.8 . . ?
H90A C90 H90B 107.6 . . ?
C90 C100 C11 119.9(4) . . ?
C90 C100 H10A 107.3 . . ?
C11 C100 H10A 107.3 . . ?
C90 C100 H10B 107.3 . . ?
C11 C100 H10B 107.3 . . ?
H10A C100 H10B 106.9 . . ?
C3 C220 C90 110.3(5) . . ?
C3 C220 H22A 109.6 . . ?
C90 C220 H22A 109.6 . . ?
C3 C220 H22B 109.6 . . ?
C90 C220 H22B 109.6 . . ?
H22A C220 H22B 108.1 . . ?
C221 C91 C101 114.5(5) . . ?
C221 C91 H91A 108.6 . . ?
C101 C91 H91A 108.6 . . ?
C221 C91 H91B 108.6 . . ?
C101 C91 H91B 108.6 . . ?
H91A C91 H91B 107.6 . . ?
C11 C101 C91 109.3(5) . . ?
C11 C101 H10C 109.8 . . ?
C91 C101 H10C 109.8 . . ?
C11 C101 H10D 109.8 . . ?
C91 C101 H10D 109.8 . . ?
H10C C101 H10D 108.3 . . ?
C91 C221 C3 119.0(5) . . ?
C91 C221 H22C 107.6 . . ?
C3 C221 H22C 107.6 . . ?
C91 C221 H22D 107.6 . . ?
C3 C221 H22D 107.6 . . ?
H22C C221 H22D 107 . . ?
C14 C160 H16A 109.5 . . ?
C14 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
C14 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C14 C161 H16D 109.5 . . ?
C14 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C14 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
C18 C170 C200 111.2(7) . . ?
C170 C200 H20A 109.5 . . ?
C170 C200 H20B 109.5 . . ?
H20A C200 H20B 109.5 . . ?
C170 C200 H20C 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C170 C18 H18A 109.5 . . ?
C170 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C170 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C171 C201 121.1(6) . . ?
C19 C171 P1 123.1(5) . . ?
C201 C171 P1 113.3(5) . . ?
C171 C201 H20D 109.5 . . ?
C171 C201 H20E 109.5 . . ?
H20D C201 H20E 109.5 . . ?
C171 C201 H20F 109.5 . . ?
H20D C201 H20F 109.5 . . ?
H20E C201 H20F 109.5 . . ?
C171 C19 H19A 109.5 . . ?
C171 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C171 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C6 P1 C14 105.77(14) . . ?
C6 P1 C171 100.8(3) . . ?
C14 P1 C171 113.4(3) . . ?
C6 P1 B1 74.48(13) . . ?
C14 P1 B1 125.17(13) . . ?
C171 P1 B1 120.4(3) . . ?
C3 B1 C11 107.7(2) . . ?
C3 B1 C5 120.9(3) . . ?
C11 B1 C5 117.1(2) . . ?
C3 B1 P1 115.3(2) . . ?
C11 B1 P1 114.87(19) . . ?
C5 B1 P1 78.83(15) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_Ramaraj290720
_database_code_depnum_ccdc_archive 'CCDC 2039385'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_audit_creation_date             2020-07-30T15:31:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C38 H51 B Li O P'
_chemical_formula_weight         572.5

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.38540(10)
_cell_length_b                   9.637
_cell_length_c                   21.45810(10)
_cell_angle_alpha                90
_cell_angle_beta                 109.675(4)
_cell_angle_gamma                90
_cell_volume                     3385.26(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      28.87
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#




_exptl_crystal_description       parallelepiped
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1240
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        [c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_absorpt_correction_T_min  0.6989
_exptl_absorpt_correction_T_max  0.7457

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_radiation_type           MoK\a
_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Kappa APEX II'
_diffrn_measurement_method       ω-φ
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_av_R_equivalents  0.0818
_diffrn_reflns_av_unetI/netI     0.0372
_diffrn_reflns_number            66010
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.981
_diffrn_reflns_theta_max         24.713
_diffrn_reflns_theta_full        24.713
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_Friedel_coverage         0
_reflns_number_total             5735
_reflns_number_gt                4871
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   mixed

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0812P)²+9.1072P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5735
_refine_ls_number_parameters     393
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.072
_refine_ls_wR_factor_ref         0.224
_refine_ls_wR_factor_gt          0.2155
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_restrained_S_all      1.256
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.3637(2) 0.5753(4) 0.7083(2) 0.0245(9) Uani 1 1 d . . . . .
H1A H 0.314289 0.520134 0.701818 0.037 Uiso 1 1 calc R U . . .
H1B H 0.350663 0.654771 0.67804 0.037 Uiso 1 1 calc R U . . .
H1C H 0.384746 0.60864 0.754096 0.037 Uiso 1 1 calc R U . . .
C2 C 0.4287(2) 0.4851(4) 0.69415(18) 0.0173(8) Uani 1 1 d . . . . .
H2 H 0.478165 0.542388 0.698345 0.021 Uiso 1 1 calc R U . . .
C3 C 0.3687(2) 0.5744(4) 0.55507(19) 0.0161(8) Uani 1 1 d . . . . .
C4 C 0.3049(2) 0.5916(4) 0.49077(18) 0.0164(8) Uani 1 1 d . . . . .
C5 C 0.2450(2) 0.4880(4) 0.45455(17) 0.0153(8) Uani 1 1 d . . . . .
B1 B 0.2303(2) 0.3232(4) 0.4724(2) 0.0143(8) Uani 1 1 d . . . . .
C7 C 0.2024(2) 0.2338(4) 0.40219(17) 0.0142(7) Uani 1 1 d . . . . .
C8 C 0.2633(2) 0.1840(4) 0.37764(17) 0.0140(7) Uani 1 1 d . . . . .
C9 C 0.2444(2) 0.0986(4) 0.32238(18) 0.0170(8) Uani 1 1 d . . . . .
H9 H 0.28744 0.0652 0.308515 0.02 Uiso 1 1 calc R U . . .
C10 C 0.1640(2) 0.0600(4) 0.28644(18) 0.0200(8) Uani 1 1 d . . . . .
C11 C 0.1448(3) -0.0359(4) 0.2278(2) 0.0298(10) Uani 1 1 d . . . . .
H11A H 0.085824 -0.052671 0.210143 0.045 Uiso 1 1 calc R U . . .
H11B H 0.173517 -0.124132 0.24157 0.045 Uiso 1 1 calc R U . . .
H11C H 0.162638 0.006791 0.193482 0.045 Uiso 1 1 calc R U . . .
C12 C 0.5559(2) 0.3993(4) 0.6211(2) 0.0261(9) Uani 1 1 d . . . . .
H12A H 0.573012 0.387195 0.669214 0.039 Uiso 1 1 calc R U . . .
H12B H 0.553006 0.49851 0.610561 0.039 Uiso 1 1 calc R U . . .
H12C H 0.595543 0.354385 0.6043 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4711(2) 0.3329(4) 0.58854(19) 0.0176(8) Uani 1 1 d . . . . .
H13 H 0.458416 0.342667 0.539697 0.021 Uiso 1 1 calc R U . . .
C14 C 0.4735(2) 0.1761(4) 0.6024(2) 0.0229(9) Uani 1 1 d . . . . .
H14A H 0.51982 0.134459 0.592913 0.034 Uiso 1 1 calc R U . . .
H14B H 0.422584 0.133383 0.574069 0.034 Uiso 1 1 calc R U . . .
H14C H 0.479667 0.160603 0.648937 0.034 Uiso 1 1 calc R U . . .
C15 C 0.4525(2) 0.3624(4) 0.74289(19) 0.0240(9) Uani 1 1 d . . . . .
H15A H 0.466458 0.39709 0.788289 0.036 Uiso 1 1 calc R U . . .
H15B H 0.49967 0.31413 0.73792 0.036 Uiso 1 1 calc R U . . .
H15C H 0.40636 0.29791 0.733478 0.036 Uiso 1 1 calc R U . . .
C16 C 0.3023(2) 0.7265(4) 0.46085(19) 0.0201(8) Uani 1 1 d . . . . .
C17 C 0.3606(3) 0.8319(4) 0.4905(2) 0.0239(9) Uani 1 1 d . . . . .
H17 H 0.357253 0.919041 0.469013 0.029 Uiso 1 1 calc R U . . .
C18 C 0.4207(3) 0.8089(4) 0.5491(2) 0.0265(9) Uani 1 1 d . . . . .
H18 H 0.46048 0.878299 0.568265 0.032 Uiso 1 1 calc R U . . .
C19 C 0.4233(2) 0.6807(4) 0.5809(2) 0.0238(9) Uani 1 1 d . . . . .
H19 H 0.464927 0.666455 0.622448 0.029 Uiso 1 1 calc R U . . .
C20 C 0.2426(3) 0.7597(4) 0.3990(2) 0.0239(9) Uani 1 1 d . . . . .
H20 H 0.241168 0.84987 0.380785 0.029 Uiso 1 1 calc R U . . .
C21 C 0.1875(3) 0.6624(4) 0.3659(2) 0.0242(9) Uani 1 1 d . . . . .
H21 H 0.147609 0.683697 0.324276 0.029 Uiso 1 1 calc R U . . .
C22 C 0.1901(2) 0.5297(4) 0.39378(19) 0.0203(8) Uani 1 1 d . . . . .
H22 H 0.151348 0.463306 0.369189 0.024 Uiso 1 1 calc R U . . .
C23 C 0.1033(2) 0.1151(4) 0.30743(18) 0.0212(8) Uani 1 1 d . . . . .
H23 H 0.04791 0.094465 0.282825 0.025 Uiso 1 1 calc R U . . .
C24 C 0.1203(2) 0.2002(4) 0.36363(18) 0.0189(8) Uani 1 1 d . . . . .
C25 C 0.0460(2) 0.2519(5) 0.3791(2) 0.0277(10) Uani 1 1 d . . . . .
H25A H -0.001987 0.249578 0.338711 0.042 Uiso 1 1 calc R U . . .
H25B H 0.055671 0.347315 0.395675 0.042 Uiso 1 1 calc R U . . .
H25C H 0.036582 0.192179 0.412728 0.042 Uiso 1 1 calc R U . . .
C26 C 0.3525(2) 0.2237(4) 0.41051(19) 0.0187(8) Uani 1 1 d . . . . .
H26A H 0.375587 0.171258 0.451736 0.028 Uiso 1 1 calc R U . . .
H26B H 0.356446 0.323297 0.420319 0.028 Uiso 1 1 calc R U . . .
H26C H 0.382838 0.202161 0.380647 0.028 Uiso 1 1 calc R U . . .
C27 C 0.1669(2) 0.2924(4) 0.51471(17) 0.0137(7) Uani 1 1 d . . . . .
C28 C 0.1501(2) 0.1510(4) 0.52559(18) 0.0169(8) Uani 1 1 d . . . . .
C29 C 0.1939(2) 0.0295(4) 0.50637(19) 0.0194(8) Uani 1 1 d . . . . .
H29A H 0.190706 -0.052283 0.532517 0.029 Uiso 1 1 calc R U . . .
H29B H 0.251251 0.053871 0.515037 0.029 Uiso 1 1 calc R U . . .
H29C H 0.167676 0.009063 0.459195 0.029 Uiso 1 1 calc R U . . .
C30 C 0.0920(2) 0.1147(4) 0.55491(19) 0.0206(8) Uani 1 1 d . . . . .
H30 H 0.081697 0.019384 0.560156 0.025 Uiso 1 1 calc R U . . .
C31 C 0.0490(2) 0.2144(4) 0.5765(2) 0.0229(9) Uani 1 1 d . . . . .
C32 C -0.0122(3) 0.1752(5) 0.6096(2) 0.0326(10) Uani 1 1 d . . . . .
H32A H 0.006248 0.210862 0.655008 0.049 Uiso 1 1 calc R U . . .
H32B H -0.016959 0.073934 0.610379 0.049 Uiso 1 1 calc R U . . .
H32C H -0.065537 0.215418 0.584843 0.049 Uiso 1 1 calc R U . . .
C33 C 0.0670(2) 0.3537(4) 0.56873(18) 0.0193(8) Uani 1 1 d . . . . .
H33 H 0.038861 0.423786 0.583597 0.023 Uiso 1 1 calc R U . . .
C34 C 0.1249(2) 0.3937(4) 0.53996(18) 0.0169(8) Uani 1 1 d . . . . .
C35 C 0.1392(2) 0.5484(4) 0.53762(19) 0.0203(8) Uani 1 1 d . . . . .
H35A H 0.105923 0.597902 0.559319 0.03 Uiso 1 1 calc R U . . .
H35B H 0.123877 0.578583 0.491421 0.03 Uiso 1 1 calc R U . . .
H35C H 0.197089 0.568911 0.560623 0.03 Uiso 1 1 calc R U . . .
C37 C 0.3170(3) -0.0243(4) 0.6808(2) 0.0282(10) Uani 1 1 d . . . . .
H37A H 0.370364 -0.027359 0.717091 0.034 Uiso 1 1 calc R U . . .
H37B H 0.321576 -0.076686 0.642523 0.034 Uiso 1 1 calc R U . . .
C38 C 0.2507(3) -0.0840(5) 0.7032(3) 0.0388(11) Uani 1 1 d . . . . .
H38A H 0.206477 -0.124447 0.665408 0.047 Uiso 1 1 calc R U . . .
H38B H 0.272697 -0.15666 0.737112 0.047 Uiso 1 1 calc R U . . .
C39 C 0.2200(4) 0.0379(6) 0.7316(3) 0.0611(18) Uani 1 1 d . . . . .
H39A H 0.242527 0.036129 0.780546 0.073 Uiso 1 1 calc R U . . .
H39B H 0.159662 0.036293 0.717649 0.073 Uiso 1 1 calc R U . . .
C40 C 0.2486(3) 0.1653(4) 0.7053(2) 0.0255(9) Uani 1 1 d . . . . .
H40A H 0.201396 0.22313 0.679896 0.031 Uiso 1 1 calc R U . . .
H40B H 0.284895 0.221455 0.742136 0.031 Uiso 1 1 calc R U . . .
P1 P 0.38423(5) 0.41726(9) 0.60750(4) 0.0132(3) Uani 1 1 d . . . . .
O1 O 0.29281(16) 0.1170(3) 0.66250(12) 0.0190(6) Uani 1 1 d . . . . .
Li1 Li 0.2824(4) 0.2304(7) 0.5871(3) 0.0199(13) Uani 1 1 d . . . . .
H100 H 0.293(2) 0.274(4) 0.503(2) 0.019(10) Uiso 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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
C1 C2 1.535(5) . ?
C2 C15 1.540(5) . ?
C2 P1 1.875(4) . ?
C3 C19 1.380(5) . ?
C3 C4 1.460(5) . ?
C3 P1 1.851(4) . ?
C4 C16 1.444(5) . ?
C4 C5 1.464(5) . ?
C5 C22 1.391(5) . ?
C5 B1 1.674(5) . ?
B1 C7 1.660(5) . ?
B1 C27 1.673(5) . ?
B1 Li1 2.485(7) . ?
C7 C8 1.416(5) . ?
C7 C24 1.425(5) . ?
C8 C9 1.389(5) . ?
C8 C26 1.520(5) . ?
C9 C10 1.399(6) . ?
C10 C23 1.386(6) . ?
C10 C11 1.505(5) . ?
C12 C13 1.541(5) . ?
C13 C14 1.538(5) . ?
C13 P1 1.877(4) . ?
C16 C20 1.419(6) . ?
C16 C17 1.424(6) . ?
C17 C18 1.356(6) . ?
C18 C19 1.405(6) . ?
C20 C21 1.358(6) . ?
C21 C22 1.406(5) . ?
C23 C24 1.405(5) . ?
C24 C25 1.520(5) . ?
C27 C28 1.429(5) . ?
C27 C34 1.430(5) . ?
C27 Li1 2.168(7) . ?
C28 C30 1.403(5) . ?
C28 C29 1.526(5) . ?
C28 Li1 2.360(7) . ?
C30 C31 1.388(6) . ?
C31 C33 1.401(6) . ?
C31 C32 1.513(5) . ?
C33 C34 1.401(5) . ?
C34 C35 1.515(5) . ?
C37 O1 1.440(5) . ?
C37 C38 1.505(6) . ?
C38 C39 1.501(7) . ?
C39 C40 1.504(7) . ?
C40 O1 1.458(5) . ?
P1 Li1 2.460(6) . ?
O1 Li1 1.910(7) . ?

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
C1 C2 C15 110.3(3) . . ?
C1 C2 P1 108.0(3) . . ?
C15 C2 P1 109.4(3) . . ?
C19 C3 C4 119.7(3) . . ?
C19 C3 P1 115.1(3) . . ?
C4 C3 P1 125.2(3) . . ?
C16 C4 C3 115.0(3) . . ?
C16 C4 C5 117.9(3) . . ?
C3 C4 C5 127.1(3) . . ?
C22 C5 C4 116.2(3) . . ?
C22 C5 B1 112.3(3) . . ?
C4 C5 B1 131.4(3) . . ?
C7 B1 C27 110.8(3) . . ?
C7 B1 C5 107.7(3) . . ?
C27 B1 C5 118.1(3) . . ?
C7 B1 Li1 127.6(3) . . ?
C27 B1 Li1 59.1(2) . . ?
C5 B1 Li1 122.4(3) . . ?
C8 C7 C24 115.8(3) . . ?
C8 C7 B1 119.1(3) . . ?
C24 C7 B1 125.1(3) . . ?
C9 C8 C7 121.8(3) . . ?
C9 C8 C26 117.2(3) . . ?
C7 C8 C26 121.1(3) . . ?
C8 C9 C10 122.2(3) . . ?
C23 C10 C9 116.6(3) . . ?
C23 C10 C11 121.9(4) . . ?
C9 C10 C11 121.5(4) . . ?
C14 C13 C12 111.1(3) . . ?
C14 C13 P1 110.8(3) . . ?
C12 C13 P1 116.0(3) . . ?
C20 C16 C17 116.3(3) . . ?
C20 C16 C4 121.5(4) . . ?
C17 C16 C4 122.2(4) . . ?
C18 C17 C16 120.5(4) . . ?
C17 C18 C19 118.9(4) . . ?
C3 C19 C18 123.5(4) . . ?
C21 C20 C16 120.0(4) . . ?
C20 C21 C22 119.3(4) . . ?
C5 C22 C21 125.1(4) . . ?
C10 C23 C24 122.6(4) . . ?
C23 C24 C7 120.7(3) . . ?
C23 C24 C25 115.5(3) . . ?
C7 C24 C25 123.8(3) . . ?
C28 C27 C34 115.5(3) . . ?
C28 C27 B1 117.7(3) . . ?
C34 C27 B1 126.7(3) . . ?
C28 C27 Li1 79.1(3) . . ?
C34 C27 Li1 112.6(3) . . ?
B1 C27 Li1 79.5(2) . . ?
C30 C28 C27 121.9(3) . . ?
C30 C28 C29 115.5(3) . . ?
C27 C28 C29 122.6(3) . . ?
C30 C28 Li1 122.9(3) . . ?
C27 C28 Li1 64.4(2) . . ?
C29 C28 Li1 85.4(3) . . ?
C31 C30 C28 121.8(4) . . ?
C30 C31 C33 117.2(3) . . ?
C30 C31 C32 121.8(4) . . ?
C33 C31 C32 121.0(4) . . ?
C34 C33 C31 122.6(4) . . ?
C33 C34 C27 120.9(3) . . ?
C33 C34 C35 115.8(3) . . ?
C27 C34 C35 123.3(3) . . ?
O1 C37 C38 105.3(3) . . ?
C39 C38 C37 104.2(4) . . ?
C38 C39 C40 106.2(4) . . ?
O1 C40 C39 106.6(3) . . ?
C3 P1 C2 104.16(17) . . ?
C3 P1 C13 100.70(16) . . ?
C2 P1 C13 105.82(17) . . ?
C3 P1 Li1 122.81(19) . . ?
C2 P1 Li1 117.63(19) . . ?
C13 P1 Li1 103.20(19) . . ?
C37 O1 C40 107.3(3) . . ?
C37 O1 Li1 135.1(3) . . ?
C40 O1 Li1 115.5(3) . . ?
O1 Li1 C27 124.5(3) . . ?
O1 Li1 C28 94.9(3) . . ?
C27 Li1 C28 36.49(16) . . ?
O1 Li1 P1 114.3(3) . . ?
C27 Li1 P1 111.3(3) . . ?
C28 Li1 P1 147.6(3) . . ?
O1 Li1 B1 160.7(3) . . ?
C27 Li1 B1 41.46(17) . . ?
C28 Li1 B1 66.5(2) . . ?
P1 Li1 B1 85.0(2) . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# 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_Ramaraj190620
_database_code_depnum_ccdc_archive 'CCDC 2039387'
_audit_update_record             
;
2020-10-19 deposited with the CCDC.	2020-12-04 downloaded from the CCDC.
;

_cell_length_a                   11.092900(14)
_cell_length_b                   19.47580(2)
_cell_length_c                   35.92390(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7761.110(15)

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21 '
_symmetry_space_group_name_Hall  'P 2ac 2ab '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,-y,z+1/2
x+1/2,-y+1/2,-z
-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 0.0033 0.0016 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 0.0106 0.0060 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'
Li -0.0003 0.0001 1.1282 3.9546 0.7508 1.0524 0.6175 85.3905 0.4653 168.2610
0.0377 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
B 0.0013 0.0007 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'
P 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 'International Tables Vol C 4.2.6.8 and 6.1.1.4'


_cell_formula_units_Z            4

# Given Formula = C80 H129 B2 Li2 O4 P2 
# Dc =      1.07 Fooo =   2748.00 Mu =      1.01 M =   1252.35
# Found Formula = C80 H138 B2 Li2 O4 P2 
# Dc =      1.08 FOOO =   2784.00 Mu =      1.02 M =   1261.42

_chemical_formula_sum            'C80 H138 B2 Li2 O4 P2'
_chemical_formula_moiety         'C80 H138 B2 Li2 O4 P2'
_chemical_compound_source        .
_chemical_formula_weight         1261.42


_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      3
_cell_measurement_theta_max      23
_cell_measurement_temperature    110

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_min          0.020
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_max          0.150

_exptl_crystal_density_diffrn    1.079
# Non-dispersive F(000): 
_exptl_crystal_F_000             2784
_exptl_absorpt_coefficient_mu    0.102

# Sheldrick geometric approximatio 0.99 1.00 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Siemens, 1996)'
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_T_max  1.00
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_device       Area
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_method       'φ & ω scans'

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS 86 (Sheldrick, 1986)'
_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      110
_diffrn_reflns_number            89157
_diffrn_reflns_av_unetI/netI     0.110
_reflns_number_total             17924
_diffrn_reflns_av_R_equivalents  0.079
# Number of reflections without Friedels Law is 17924 
# Number of reflections with Friedels Law is 9808 
# Theoretical number of reflections is about 9028 


_diffrn_reflns_theta_min         1.134
_diffrn_reflns_theta_max         27.626
_diffrn_measured_fraction_theta_max 0.991

_diffrn_reflns_theta_full        27.073
_diffrn_measured_fraction_theta_full 0.992


_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_reflns_limit_h_min              -14
_reflns_limit_h_max              14
_reflns_limit_k_min              0
_reflns_limit_k_max              25
_reflns_limit_l_min              0
_reflns_limit_l_max              46


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

_refine_diff_density_min         -0.40
_refine_diff_density_max         0.38


# 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 
_refine_ls_number_restraints     21
_refine_ls_number_parameters     829
_refine_ls_number_reflns         14030
_refine_ls_wR_factor_ref         0.0434
_refine_ls_goodness_of_fit_ref   0.8344
_refine_ls_shift/su_max          0.0011672
_refine_ls_shift/su_mean         0.0000554


# The values computed with all filters except I/sigma 

_refine_ls_R_factor_all          0.0475
_refine_ls_wR_factor_all         0.0439

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                14043
_refine_ls_R_factor_gt           0.0475
_refine_ls_wR_factor_gt          0.0439

# For an explanation, see Cooper & Watkin, Acta Cryst. (2016). B72, 661-683 
_oxford_Hooft_y                  -0.01(3) # for 6073 Friedel pairs 
_oxford_Bijvoet_difference       0.01(3) # for 6073 Friedel pairs 
# (Similar to the Parsons(q).) 
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_abs_structure_details 
; 
 Parsons, Flack & Wagner (2013), 
 6073 Friedel Pairs 
;

# 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 ad


_refine_ls_structure_factor_coef F
_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, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)] 
 where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)²]² 
 Ai are: 
 0.451 0.379 0.271 0.308E-01 
;

# 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
P1 P 0.68261(4) 0.59773(2) 0.470333(12) 0.0161 1.0000 Uani . . . . . .
P2 P 1.07521(4) 0.35358(2) 0.214603(13) 0.0212 1.0000 Uani . . . . . .
O1 O 0.71934(12) 0.46913(8) 0.55650(4) 0.0274 1.0000 Uani . . . . . .
O2 O 0.80595(12) 0.42555(7) 0.47987(4) 0.0260 1.0000 Uani . . . . . .
O3 O 1.12540(12) 0.44784(7) 0.31330(4) 0.0233 1.0000 Uani . . . . . .
O4 O 1.20866(12) 0.30188(7) 0.30546(4) 0.0292 1.0000 Uani . . . . . .
C1 C 0.7032(3) 0.42539(17) 0.61718(7) 0.0577 1.0000 Uani . . . . . .
C2 C 0.64772(19) 0.42325(11) 0.57919(6) 0.0316 1.0000 Uani . . . . . .
H62 H 0.6495 0.3760 0.5692 0.0371 1.0000 Uiso R . . . . .
H61 H 0.5628 0.4390 0.5802 0.0371 1.0000 Uiso R . . . . .
C3 C 0.52926(16) 0.61458(9) 0.45323(5) 0.0160 1.0000 Uani . . . . . .
C4 C 0.43221(16) 0.56760(8) 0.45897(4) 0.0152 1.0000 Uani . . . . . .
C5 C 0.33479(15) 0.52433(8) 0.52457(5) 0.0166 1.0000 Uani . . . . . .
H32 H 0.3525 0.4887 0.5439 0.0188 1.0000 Uiso R . . . . .
C6 C 0.36736(16) 0.59411(9) 0.54364(5) 0.0189 1.0000 Uani . . . . . .
H47 H 0.4050 0.6239 0.5241 0.0213 1.0000 Uiso R . . . . .
C7 C 0.25630(16) 0.63295(8) 0.55807(5) 0.0193 1.0000 Uani . . . . . .
H46 H 0.2756 0.6758 0.5722 0.0233 1.0000 Uiso R . . . . .
C8 C 0.15494(15) 0.58764(9) 0.57591(5) 0.0195 1.0000 Uani . . . . . .
C9 C 0.18306(18) 0.52613(10) 0.60051(5) 0.0242 1.0000 Uani . . . . . .
H40 H 0.2132 0.5426 0.6247 0.0353 1.0000 Uiso R . . . . .
H2 H 0.2446 0.4976 0.5887 0.0353 1.0000 Uiso R . . . . .
H41 H 0.1098 0.4992 0.6044 0.0353 1.0000 Uiso R . . . . .
C10 C 0.9410(2) 0.37197(18) 0.43855(9) 0.0646 1.0000 Uani . . . . . .
C11 C 0.81232(18) 0.37216(10) 0.45193(6) 0.0269 1.0000 Uani . . . . . .
C12 C 0.92653(18) 0.44937(11) 0.48784(7) 0.0340 1.0000 Uani . . . . . .
H5 H 0.9539 0.4320 0.5124 0.0398 1.0000 Uiso R . . . . .
H6 H 0.9293 0.5000 0.4881 0.0398 1.0000 Uiso R . . . . .
C14 C 0.73152(16) 0.68077(9) 0.49074(5) 0.0201 1.0000 Uani . . . . . .
H7 H 0.7182 0.7179 0.4719 0.0234 1.0000 Uiso R . . . . .
C15 C 0.65730(17) 0.69702(9) 0.52542(5) 0.0243 1.0000 Uani . . . . . .
H8 H 0.6704 0.6614 0.5443 0.0349 1.0000 Uiso R . . . . .
H9 H 0.5714 0.6988 0.5190 0.0349 1.0000 Uiso R . . . . .
H10 H 0.6822 0.7417 0.5356 0.0349 1.0000 Uiso R . . . . .
C16 C 0.86562(18) 0.67856(11) 0.50048(7) 0.0314 1.0000 Uani . . . . . .
H11 H 0.8896 0.7227 0.5115 0.0452 1.0000 Uiso R . . . . .
H12 H 0.9129 0.6706 0.4779 0.0452 1.0000 Uiso R . . . . .
H13 H 0.8807 0.6417 0.5184 0.0452 1.0000 Uiso R . . . . .
C17 C 0.38286(15) 0.43032(9) 0.46922(5) 0.0178 1.0000 Uani . . . . . .
H14 H 0.3052 0.4392 0.4562 0.0210 1.0000 Uiso R . . . . .
C18 C 0.35611(18) 0.37356(9) 0.49904(5) 0.0232 1.0000 Uani . . . . . .
H15 H 0.3895 0.3890 0.5233 0.0273 1.0000 Uiso R . . . . .
H30 H 0.2681 0.3693 0.5019 0.0273 1.0000 Uiso R . . . . .
C19 C 0.40820(18) 0.30273(9) 0.49037(6) 0.0259 1.0000 Uani . . . . . .
H29 H 0.3895 0.2663 0.5091 0.0301 1.0000 Uiso R . . . . .
C20 C 0.54281(17) 0.31202(10) 0.48109(6) 0.0271 1.0000 Uani . . . . . .
H17 H 0.5908 0.2698 0.4837 0.0314 1.0000 Uiso R . . . . .
H16 H 0.5804 0.3514 0.4941 0.0314 1.0000 Uiso R . . . . .
C21 C 0.50108(16) 0.32787(10) 0.44097(6) 0.0237 1.0000 Uani . . . . . .
H28 H 0.5560 0.3102 0.4210 0.0283 1.0000 Uiso R . . . . .
C22 C 0.38800(17) 0.28185(10) 0.44922(6) 0.0261 1.0000 Uani . . . . . .
C23 C 0.4189(2) 0.20572(10) 0.44242(7) 0.0361 1.0000 Uani . . . . . .
H20 H 0.3582 0.1767 0.4545 0.0552 1.0000 Uiso R . . . . .
H18 H 0.4985 0.1956 0.4530 0.0552 1.0000 Uiso R . . . . .
H19 H 0.4199 0.1962 0.4156 0.0552 1.0000 Uiso R . . . . .
C24 C 0.26536(18) 0.29553(11) 0.43187(7) 0.0314 1.0000 Uani . . . . . .
H22 H 0.2687 0.2872 0.4050 0.0456 1.0000 Uiso R . . . . .
H23 H 0.2424 0.3435 0.4364 0.0456 1.0000 Uiso R . . . . .
H21 H 0.2050 0.2652 0.4432 0.0456 1.0000 Uiso R . . . . .
C25 C 0.47332(17) 0.40518(9) 0.43871(5) 0.0209 1.0000 Uani . . . . . .
H24 H 0.5517 0.4293 0.4440 0.0252 1.0000 Uiso R . . . . .
C26 C 0.4371(2) 0.42680(11) 0.39942(5) 0.0289 1.0000 Uani . . . . . .
H26 H 0.4964 0.4098 0.3816 0.0426 1.0000 Uiso R . . . . .
H27 H 0.4324 0.4768 0.3981 0.0426 1.0000 Uiso R . . . . .
H25 H 0.3576 0.4071 0.3936 0.0426 1.0000 Uiso R . . . . .
C27 C 0.46154(17) 0.58395(11) 0.57403(5) 0.0250 1.0000 Uani . . . . . .
H33 H 0.4840 0.6289 0.5845 0.0361 1.0000 Uiso R . . . . .
H35 H 0.5332 0.5623 0.5634 0.0361 1.0000 Uiso R . . . . .
H34 H 0.4284 0.5550 0.5937 0.0361 1.0000 Uiso R . . . . .
C28 C 0.17067(17) 0.64336(9) 0.52432(5) 0.0215 1.0000 Uani . . . . . .
H36 H 0.1133 0.6823 0.5273 0.0254 1.0000 Uiso R . . . . .
H45 H 0.2109 0.6447 0.4999 0.0254 1.0000 Uiso R . . . . .
C29 C 0.11759(15) 0.57249(9) 0.53507(5) 0.0183 1.0000 Uani . . . . . .
H44 H 0.0288 0.5671 0.5309 0.0214 1.0000 Uiso R . . . . .
C30 C 0.06286(18) 0.63240(10) 0.59635(6) 0.0275 1.0000 Uani . . . . . .
H38 H -0.0073 0.6048 0.6033 0.0411 1.0000 Uiso R . . . . .
H39 H 0.0371 0.6701 0.5799 0.0411 1.0000 Uiso R . . . . .
H37 H 0.0997 0.6518 0.6188 0.0411 1.0000 Uiso R . . . . .
C31 C 0.19661(16) 0.51693(9) 0.51728(5) 0.0185 1.0000 Uani . . . . . .
H43 H 0.1824 0.5176 0.4901 0.0212 1.0000 Uiso R . . . . .
H42 H 0.1698 0.4715 0.5266 0.0212 1.0000 Uiso R . . . . .
C32 C 0.32674(17) 0.58339(9) 0.43900(5) 0.0202 1.0000 Uani . . . . . .
H48 H 0.2617 0.5520 0.4405 0.0222 1.0000 Uiso R . . . . .
C33 C 0.31096(17) 0.64170(9) 0.41734(5) 0.0214 1.0000 Uani . . . . . .
H49 H 0.2368 0.6494 0.4048 0.0256 1.0000 Uiso R . . . . .
C34 C 0.40391(18) 0.68863(9) 0.41434(5) 0.0236 1.0000 Uani . . . . . .
H51 H 0.3936 0.7298 0.4004 0.0269 1.0000 Uiso R . . . . .
C35 C 0.51220(17) 0.67455(9) 0.43226(5) 0.0202 1.0000 Uani . . . . . .
H50 H 0.5762 0.7067 0.4300 0.0242 1.0000 Uiso R . . . . .
C36 C 0.77511(17) 0.59180(10) 0.42670(5) 0.0241 1.0000 Uani . . . . . .
H55 H 0.8569 0.5759 0.4346 0.0287 1.0000 Uiso R . . . . .
C37 C 0.7243(2) 0.53513(11) 0.40200(6) 0.0311 1.0000 Uani . . . . . .
H53 H 0.6467 0.5503 0.3917 0.0484 1.0000 Uiso R . . . . .
H52 H 0.7125 0.4936 0.4168 0.0484 1.0000 Uiso R . . . . .
H54 H 0.7806 0.5260 0.3817 0.0484 1.0000 Uiso R . . . . .
C38 C 0.7955(2) 0.65684(11) 0.40341(7) 0.0388 1.0000 Uani . . . . . .
H57 H 0.8530 0.6468 0.3833 0.0571 1.0000 Uiso R . . . . .
H56 H 0.8288 0.6932 0.4193 0.0571 1.0000 Uiso R . . . . .
H58 H 0.7192 0.6722 0.3926 0.0571 1.0000 Uiso R . . . . .
C39 C 0.8013(2) 0.50684(15) 0.57981(7) 0.0474 1.0000 Uani . . . . . .
H60 H 0.7881 0.5571 0.5764 0.0560 1.0000 Uiso R . . . . .
H59 H 0.8861 0.4967 0.5729 0.0560 1.0000 Uiso R . . . . .
C41 C 1.0850(3) 0.53194(15) 0.35854(8) 0.0533 1.0000 Uani . . . . . .
C42 C 1.0653(2) 0.45723(11) 0.34860(6) 0.0332 1.0000 Uani . . . . . .
H68 H 1.1012 0.4269 0.3678 0.0392 1.0000 Uiso R . . . . .
H129 H 0.9786 0.4469 0.3464 0.0392 1.0000 Uiso R . . . . .
C43 C 0.92040(18) 0.33404(9) 0.19967(5) 0.0228 1.0000 Uani . . . . . .
C44 C 0.82434(17) 0.32740(9) 0.22570(5) 0.0206 1.0000 Uani . . . . . .
C45 C 0.78144(15) 0.28630(9) 0.29723(5) 0.0160 1.0000 Uani . . . . . .
H96 H 0.7030 0.2685 0.2874 0.0186 1.0000 Uiso R . . . . .
C46 C 0.75757(16) 0.31067(9) 0.33810(5) 0.0176 1.0000 Uani . . . . . .
H110 H 0.7900 0.3577 0.3409 0.0212 1.0000 Uiso R . . . . .
H111 H 0.6694 0.3130 0.3421 0.0212 1.0000 Uiso R . . . . .
C47 C 0.81227(17) 0.26568(8) 0.36827(5) 0.0185 1.0000 Uani . . . . . .
H97 H 0.7954 0.2806 0.3943 0.0208 1.0000 Uiso R . . . . .
C48 C 0.79457(17) 0.18773(9) 0.36055(5) 0.0202 1.0000 Uani . . . . . .
C49 C 0.67215(18) 0.16322(9) 0.34719(5) 0.0242 1.0000 Uani . . . . . .
H99 H 0.6773 0.1140 0.3408 0.0365 1.0000 Uiso R . . . . .
H98 H 0.6483 0.1891 0.3251 0.0365 1.0000 Uiso R . . . . .
H67 H 0.6124 0.1692 0.3669 0.0365 1.0000 Uiso R . . . . .
C50 C 1.2160(2) 0.22984(12) 0.31460(9) 0.0484 1.0000 Uani . . . . . .
C51 C 1.3398(2) 0.21191(13) 0.31511(12) 0.0664 1.0000 Uani . . . . . .
C52 C 1.4099(2) 0.27359(13) 0.32021(10) 0.0523 1.0000 Uani . . . . . .
C53 C 1.32602(18) 0.33169(10) 0.30946(7) 0.0329 1.0000 Uani . . . . . .
H72 H 1.3260 0.3676 0.3291 0.0391 1.0000 Uiso R . . . . .
H71 H 1.3526 0.3532 0.2858 0.0391 1.0000 Uiso R . . . . .
C54 C 0.71663(19) 0.30078(11) 0.21023(6) 0.0289 1.0000 Uani . . . . . .
H77 H 0.6511 0.2923 0.2266 0.0346 1.0000 Uiso R . . . . .
C55 C 0.7012(2) 0.28717(13) 0.17263(6) 0.0378 1.0000 Uani . . . . . .
H76 H 0.6268 0.2693 0.1639 0.0441 1.0000 Uiso R . . . . .
C56 C 0.7934(2) 0.29869(14) 0.14786(6) 0.0431 1.0000 Uani . . . . . .
H74 H 0.7819 0.2923 0.1219 0.0509 1.0000 Uiso R . . . . .
C57 C 0.9030(2) 0.32096(12) 0.16171(6) 0.0348 1.0000 Uani . . . . . .
H75 H 0.9687 0.3267 0.1449 0.0417 1.0000 Uiso R . . . . .
C58 C 0.73748(15) 0.42063(9) 0.27537(5) 0.0183 1.0000 Uani . . . . . .
H94 H 0.7564 0.4362 0.3011 0.0210 1.0000 Uiso R . . . . .
C59 C 0.59776(16) 0.40898(10) 0.27567(5) 0.0225 1.0000 Uani . . . . . .
H93 H 0.5799 0.3647 0.2633 0.0256 1.0000 Uiso R . . . . .
H92 H 0.5700 0.4057 0.3017 0.0256 1.0000 Uiso R . . . . .
C60 C 0.52597(16) 0.46541(11) 0.25604(6) 0.0262 1.0000 Uani . . . . . .
H78 H 0.4364 0.4590 0.2566 0.0312 1.0000 Uiso R . . . . .
C61 C 0.56971(19) 0.53859(11) 0.26683(6) 0.0305 1.0000 Uani . . . . . .
C62 C 0.66933(18) 0.52522(11) 0.23674(6) 0.0286 1.0000 Uani . . . . . .
H79 H 0.6924 0.5669 0.2220 0.0340 1.0000 Uiso R . . . . .
C63 C 0.58042(19) 0.47660(13) 0.21680(6) 0.0333 1.0000 Uani . . . . . .
H80 H 0.6172 0.4356 0.2056 0.0380 1.0000 Uiso R . . . . .
H81 H 0.5251 0.5001 0.1990 0.0380 1.0000 Uiso R . . . . .
C64 C 0.77646(16) 0.48162(9) 0.25011(6) 0.0231 1.0000 Uani . . . . . .
H85 H 0.8137 0.4610 0.2274 0.0275 1.0000 Uiso R . . . . .
C65 C 0.87408(18) 0.52469(10) 0.26843(7) 0.0306 1.0000 Uani . . . . . .
H82 H 0.8954 0.5631 0.2519 0.0460 1.0000 Uiso R . . . . .
H83 H 0.9451 0.4964 0.2729 0.0460 1.0000 Uiso R . . . . .
H84 H 0.8437 0.5430 0.2920 0.0460 1.0000 Uiso R . . . . .
C66 C 0.5994(2) 0.55252(11) 0.30735(7) 0.0340 1.0000 Uani . . . . . .
H88 H 0.6390 0.5976 0.3093 0.0493 1.0000 Uiso R . . . . .
H86 H 0.6534 0.5169 0.3166 0.0493 1.0000 Uiso R . . . . .
H87 H 0.5249 0.5530 0.3220 0.0493 1.0000 Uiso R . . . . .
C67 C 0.4814(2) 0.59406(13) 0.25383(8) 0.0429 1.0000 Uani . . . . . .
H89 H 0.4066 0.5917 0.2688 0.0637 1.0000 Uiso R . . . . .
H91 H 0.4603 0.5863 0.2276 0.0637 1.0000 Uiso R . . . . .
H90 H 0.5177 0.6392 0.2567 0.0637 1.0000 Uiso R . . . . .
C68 C 0.90531(16) 0.19563(9) 0.33368(5) 0.0189 1.0000 Uani . . . . . .
H100 H 0.9611 0.1552 0.3331 0.0219 1.0000 Uiso R . . . . .
C69 C 0.87336(15) 0.22509(9) 0.29526(5) 0.0170 1.0000 Uani . . . . . .
H104 H 0.9497 0.2445 0.2849 0.0193 1.0000 Uiso R . . . . .
C70 C 0.83465(18) 0.16795(9) 0.26833(5) 0.0243 1.0000 Uani . . . . . .
H102 H 0.8990 0.1337 0.2663 0.0371 1.0000 Uiso R . . . . .
H103 H 0.8189 0.1878 0.2437 0.0371 1.0000 Uiso R . . . . .
H101 H 0.7611 0.1458 0.2776 0.0371 1.0000 Uiso R . . . . .
C71 C 0.94716(16) 0.25590(9) 0.35865(5) 0.0210 1.0000 Uani . . . . . .
H106 H 0.9980 0.2419 0.3800 0.0249 1.0000 Uiso R . . . . .
H105 H 0.9833 0.2947 0.3449 0.0249 1.0000 Uiso R . . . . .
C72 C 0.8299(2) 0.14547(11) 0.39501(6) 0.0306 1.0000 Uani . . . . . .
H109 H 0.7638 0.1460 0.4131 0.0440 1.0000 Uiso R . . . . .
H107 H 0.9024 0.1650 0.4063 0.0440 1.0000 Uiso R . . . . .
H108 H 0.8459 0.0978 0.3875 0.0440 1.0000 Uiso R . . . . .
C73 C 1.1581(2) 0.28058(11) 0.19224(6) 0.0352 1.0000 Uani . . . . . .
H115 H 1.1421 0.2825 0.1650 0.0420 1.0000 Uiso R . . . . .
C74 C 1.2938(2) 0.28426(16) 0.19848(8) 0.0504 1.0000 Uani . . . . . .
H113 H 1.3117 0.2875 0.2253 0.0746 1.0000 Uiso R . . . . .
H112 H 1.3262 0.3253 0.1860 0.0746 1.0000 Uiso R . . . . .
H114 H 1.3332 0.2433 0.1883 0.0746 1.0000 Uiso R . . . . .
C75 C 1.1084(3) 0.21244(13) 0.20719(9) 0.0572 1.0000 Uani . . . . . .
H118 H 1.1556 0.1745 0.1971 0.0812 1.0000 Uiso R . . . . .
H116 H 1.0236 0.2075 0.1994 0.0812 1.0000 Uiso R . . . . .
H117 H 1.1125 0.2120 0.2344 0.0812 1.0000 Uiso R . . . . .
C76 C 1.12395(19) 0.42634(11) 0.18417(5) 0.0274 1.0000 Uani . . . . . .
H122 H 1.1482 0.4070 0.1596 0.0333 1.0000 Uiso R . . . . .
C77 C 1.0262(2) 0.47941(12) 0.17818(8) 0.0446 1.0000 Uani . . . . . .
H120 H 1.0028 0.4993 0.2020 0.0647 1.0000 Uiso R . . . . .
H119 H 0.9570 0.4577 0.1663 0.0647 1.0000 Uiso R . . . . .
H121 H 1.0582 0.5157 0.1618 0.0647 1.0000 Uiso R . . . . .
C78 C 1.2351(3) 0.46099(14) 0.20156(6) 0.0462 1.0000 Uani . . . . . .
H125 H 1.2640 0.4971 0.1846 0.0677 1.0000 Uiso R . . . . .
H124 H 1.2983 0.4272 0.2055 0.0677 1.0000 Uiso R . . . . .
H123 H 1.2125 0.4821 0.2254 0.0677 1.0000 Uiso R . . . . .
C79 C 1.1966(2) 0.50843(11) 0.30512(7) 0.0363 1.0000 Uani . . . . . .
H126 H 1.2815 0.4957 0.3000 0.0424 1.0000 Uiso R . . . . .
H127 H 1.1643 0.5319 0.2826 0.0424 1.0000 Uiso R . . . . .
C80 C 1.1894(4) 0.55371(15) 0.33714(9) 0.0727 1.0000 Uani . . . . . .
B1 B 0.42360(18) 0.50338(9) 0.48879(5) 0.0150 1.0000 Uani . . . . . .
H31 H 0.5063 0.4963 0.4992 0.0179 1.0000 Uiso R . . . . .
B2 B 0.82151(18) 0.34980(10) 0.26955(5) 0.0168 1.0000 Uani . . . . . .
H95 H 0.9061 0.3624 0.2765 0.0199 1.0000 Uiso R . . . . .
Li1 Li 0.6851(3) 0.48300(15) 0.50422(8) 0.0200 1.0000 Uani . . . . . .
Li2 Li 1.0876(3) 0.36440(15) 0.28481(9) 0.0201 1.0000 Uani . . . . . .
H63 H 0.6425 0.4275 0.6358 0.0703 1.0000 Uiso R . . . . .
H64 H 0.7521 0.3860 0.6212 0.0703 1.0000 Uiso R . . . . .
H128 H 0.9755 0.3280 0.4426 0.0794 1.0000 Uiso R . . . . .
H130 H 0.9434 0.3825 0.4127 0.0794 1.0000 Uiso R . . . . .
H133 H 0.7917 0.3289 0.4623 0.0330 1.0000 Uiso R . . . . .
H134 H 0.7591 0.3824 0.4320 0.0330 1.0000 Uiso R . . . . .
H501 H 1.1805 0.2213 0.3382 0.0642 1.0000 Uiso R . . . . .
H502 H 1.1750 0.2039 0.2961 0.0642 1.0000 Uiso R . . . . .
H511 H 1.3548 0.1812 0.3351 0.0828 1.0000 Uiso R . . . . .
H512 H 1.3613 0.1906 0.2923 0.0828 1.0000 Uiso R . . . . .
H521 H 1.4355 0.2780 0.3453 0.0683 1.0000 Uiso R . . . . .
H522 H 1.4783 0.2735 0.3043 0.0683 1.0000 Uiso R . . . . .
H801 H 1.2607 0.5504 0.3517 0.0915 1.0000 Uiso R . . . . .
H802 H 1.1790 0.5998 0.3291 0.0915 1.0000 Uiso R . . . . .
H411 H 1.1006 0.5363 0.3844 0.0661 1.0000 Uiso R . . . . .
H412 H 1.0161 0.5584 0.3522 0.0661 1.0000 Uiso R . . . . .
C140 C 0.9980(4) 0.4348(2) 0.45073(14) 0.0265 0.5000 Uani . U . . . .
C141 C 1.0093(4) 0.4003(3) 0.46767(18) 0.0440 0.5000 Uani . U . . . .
C200 C 0.7606(5) 0.5003(3) 0.61756(13) 0.0349 0.5000 Uani . U . . . .
C201 C 0.8016(6) 0.4670(4) 0.61616(15) 0.0512 0.5000 Uani . U . . . .
H2001 H 0.8258 0.5034 0.6346 0.0439 0.5000 Uiso R . . . . .
H2002 H 0.7020 0.5342 0.6234 0.0439 0.5000 Uiso R . . . . .
H2011 H 0.7982 0.4980 0.6364 0.0650 0.5000 Uiso R . . . . .
H2012 H 0.8731 0.4403 0.6180 0.0650 0.5000 Uiso R . . . . .
H1401 H 1.0816 0.4282 0.4553 0.0340 0.5000 Uiso R . . . . .
H1402 H 0.9876 0.4708 0.4332 0.0340 0.5000 Uiso R . . . . .
H1411 H 1.0360 0.3651 0.4840 0.0575 0.5000 Uiso R . . . . .
H1412 H 1.0771 0.4240 0.4582 0.0575 0.5000 Uiso R . . . . .

_refine_ls_extinction_method     None
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
P1 . C3 . 1.8381(18) yes
P1 . C14 . 1.8567(18) yes
P1 . C36 . 1.8770(19) yes
P2 . C43 . 1.839(2) yes
P2 . C73 . 1.874(2) yes
P2 . C76 . 1.8696(19) yes
O1 . C2 . 1.447(2) yes
O1 . C39 . 1.438(3) yes
O2 . C11 . 1.447(2) yes
O2 . C12 . 1.444(2) yes
O3 . C42 . 1.444(2) yes
O3 . C79 . 1.450(2) yes
O4 . C50 . 1.443(3) yes
O4 . C53 . 1.433(2) yes
C1 . C2 . 1.498(4) yes
C1 . H63 . 0.950 no
C1 . H64 . 0.950 no
C1 . C200 . 1.592(6) yes
C1 . C201 . 1.360(7) yes
C2 . H62 . 0.988 no
C2 . H61 . 0.991 no
C3 . C4 . 1.428(2) yes
C3 . C35 . 1.403(2) yes
C4 . C32 . 1.406(2) yes
C4 . B1 . 1.649(2) yes
C5 . H32 . 1.002 no
C5 . C6 . 1.564(2) yes
C5 . C31 . 1.562(2) yes
C5 . B1 . 1.670(3) yes
C6 . H47 . 1.002 no
C6 . C7 . 1.536(3) yes
C6 . C27 . 1.524(2) yes
C7 . H46 . 1.000 no
C7 . C8 . 1.567(2) yes
C7 . C28 . 1.553(3) yes
C8 . C9 . 1.521(3) yes
C8 . C29 . 1.553(2) yes
C8 . C30 . 1.530(3) yes
C9 . H40 . 0.984 no
C9 . H2 . 0.978 no
C9 . H41 . 0.979 no
C10 . C11 . 1.506(3) yes
C10 . H128 . 0.950 no
C10 . H130 . 0.950 no
C10 . C140 . 1.445(5) yes
C10 . C141 . 1.405(6) yes
C11 . H133 . 0.950 no
C11 . H134 . 0.950 no
C12 . H5 . 0.992 no
C12 . H6 . 0.987 no
C12 . C140 . 1.577(5) yes
C12 . C141 . 1.510(5) yes
C14 . H7 . 1.000 no
C14 . C15 . 1.526(3) yes
C14 . C16 . 1.529(3) yes
C15 . H8 . 0.982 no
C15 . H9 . 0.980 no
C15 . H10 . 0.983 no
C16 . H11 . 0.984 no
C16 . H12 . 0.979 no
C16 . H13 . 0.978 no
C17 . H14 . 0.996 no
C17 . C18 . 1.568(2) yes
C17 . C25 . 1.565(2) yes
C17 . B1 . 1.650(2) yes
C18 . H15 . 0.992 no
C18 . H30 . 0.985 no
C18 . C19 . 1.528(3) yes
C19 . H29 . 1.000 no
C19 . C20 . 1.541(3) yes
C19 . C22 . 1.549(3) yes
C20 . H17 . 0.984 no
C20 . H16 . 0.990 no
C20 . C21 . 1.545(3) yes
C21 . H28 . 1.002 no
C21 . C22 . 1.570(3) yes
C21 . C25 . 1.539(3) yes
C22 . C23 . 1.541(3) yes
C22 . C24 . 1.520(3) yes
C23 . H20 . 0.980 no
C23 . H18 . 0.981 no
C23 . H19 . 0.981 no
C24 . H22 . 0.979 no
C24 . H23 . 0.982 no
C24 . H21 . 0.981 no
C25 . H24 . 1.006 no
C25 . C26 . 1.527(3) yes
C26 . H26 . 0.976 no
C26 . H27 . 0.977 no
C26 . H25 . 0.984 no
C27 . H33 . 0.985 no
C27 . H35 . 0.979 no
C27 . H34 . 0.976 no
C28 . H36 . 0.996 no
C28 . H45 . 0.984 no
C28 . C29 . 1.549(2) yes
C29 . H44 . 1.002 no
C29 . C31 . 1.532(2) yes
C30 . H38 . 0.978 no
C30 . H39 . 0.984 no
C30 . H37 . 0.981 no
C31 . H43 . 0.989 no
C31 . H42 . 0.992 no
C32 . H48 . 0.947 no
C32 . C33 . 1.388(2) yes
C33 . H49 . 0.949 no
C33 . C34 . 1.382(3) yes
C34 . H51 . 0.951 no
C34 . C35 . 1.390(3) yes
C35 . H50 . 0.951 no
C36 . H55 . 1.001 no
C36 . C37 . 1.524(3) yes
C36 . C38 . 1.535(3) yes
C37 . H53 . 0.981 no
C37 . H52 . 0.976 no
C37 . H54 . 0.978 no
C38 . H57 . 0.984 no
C38 . H56 . 0.980 no
C38 . H58 . 0.978 no
C39 . H60 . 0.998 no
C39 . H59 . 0.994 no
C39 . C200 . 1.435(6) yes
C39 . C201 . 1.519(6) yes
C41 . C42 . 1.514(3) yes
C41 . C80 . 1.453(4) yes
C41 . H411 . 0.950 no
C41 . H412 . 0.950 no
C42 . H68 . 0.991 no
C42 . H129 . 0.986 no
C43 . C44 . 1.424(3) yes
C43 . C57 . 1.401(3) yes
C44 . C54 . 1.416(3) yes
C44 . B2 . 1.635(2) yes
C45 . H96 . 1.001 no
C45 . C46 . 1.566(2) yes
C45 . C69 . 1.570(2) yes
C45 . B2 . 1.648(3) yes
C46 . H110 . 0.990 no
C46 . H111 . 0.989 no
C46 . C47 . 1.520(2) yes
C47 . H97 . 0.998 no
C47 . C48 . 1.556(2) yes
C47 . C71 . 1.548(3) yes
C48 . C49 . 1.517(3) yes
C48 . C68 . 1.570(3) yes
C48 . C72 . 1.537(3) yes
C49 . H99 . 0.988 no
C49 . H98 . 0.976 no
C49 . H67 . 0.978 no
C50 . C51 . 1.417(3) yes
C50 . H501 . 0.950 no
C50 . H502 . 0.950 no
C51 . C52 . 1.443(4) yes
C51 . H511 . 0.950 no
C51 . H512 . 0.950 no
C52 . C53 . 1.515(3) yes
C52 . H521 . 0.950 no
C52 . H522 . 0.950 no
C53 . H72 . 0.993 no
C53 . H71 . 0.993 no
C54 . H77 . 0.950 no
C54 . C55 . 1.387(3) yes
C55 . H76 . 0.950 no
C55 . C56 . 1.374(3) yes
C56 . H74 . 0.950 no
C56 . C57 . 1.383(3) yes
C57 . H75 . 0.953 no
C58 . H94 . 0.997 no
C58 . C59 . 1.566(2) yes
C58 . C64 . 1.556(2) yes
C58 . B2 . 1.678(3) yes
C59 . H93 . 0.990 no
C59 . H92 . 0.986 no
C59 . C60 . 1.529(3) yes
C60 . H78 . 1.002 no
C60 . C61 . 1.555(3) yes
C60 . C63 . 1.549(3) yes
C61 . C62 . 1.568(3) yes
C61 . C66 . 1.517(3) yes
C61 . C67 . 1.531(3) yes
C62 . H79 . 1.003 no
C62 . C63 . 1.543(3) yes
C62 . C64 . 1.538(3) yes
C63 . H80 . 0.982 no
C63 . H81 . 0.998 no
C64 . H85 . 1.000 no
C64 . C65 . 1.520(3) yes
C65 . H82 . 0.984 no
C65 . H83 . 0.975 no
C65 . H84 . 0.980 no
C66 . H88 . 0.984 no
C66 . H86 . 0.975 no
C66 . H87 . 0.979 no
C67 . H89 . 0.990 no
C67 . H91 . 0.983 no
C67 . H90 . 0.973 no
C68 . H100 . 1.001 no
C68 . C69 . 1.536(2) yes
C68 . C71 . 1.549(2) yes
C69 . H104 . 1.000 no
C69 . C70 . 1.536(2) yes
C70 . H102 . 0.980 no
C70 . H103 . 0.982 no
C70 . H101 . 0.981 no
C71 . H106 . 0.990 no
C71 . H105 . 0.988 no
C72 . H109 . 0.980 no
C72 . H107 . 0.977 no
C72 . H108 . 0.983 no
C73 . H115 . 0.997 no
C73 . C74 . 1.524(4) yes
C73 . C75 . 1.534(3) yes
C74 . H113 . 0.987 no
C74 . H112 . 0.983 no
C74 . H114 . 0.979 no
C75 . H118 . 0.975 no
C75 . H116 . 0.986 no
C75 . H117 . 0.979 no
C76 . H122 . 0.996 no
C76 . C77 . 1.514(4) yes
C76 . C78 . 1.539(3) yes
C77 . H120 . 0.974 no
C77 . H119 . 0.975 no
C77 . H121 . 0.985 no
C78 . H125 . 0.984 no
C78 . H124 . 0.972 no
C78 . H123 . 0.983 no
C79 . H126 . 0.991 no
C79 . H127 . 0.995 no
C79 . C80 . 1.452(3) yes
C80 . H801 . 0.950 no
C80 . H802 . 0.950 no
B1 . H31 . 1.000 no
B2 . H95 . 1.002 no
C140 . C141 . 0.915(7) yes
C140 . H1401 . 0.950 no
C140 . H1402 . 0.950 no
C140 . H1412 . 0.941 no
C141 . H1401 . 1.065 no
C141 . H1411 . 0.950 no
C141 . H1412 . 0.946 no
C200 . C201 . 0.793(7) yes
C200 . H2001 . 0.950 no
C200 . H2002 . 0.950 no
C200 . H2011 . 0.796 no
C201 . H2001 . 1.007 no
C201 . H2011 . 0.945 no
C201 . H2012 . 0.950 no
H2001 . H2011 . 0.329 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
C3 . P1 . C14 . 104.29(8) yes
C3 . P1 . C36 . 103.76(8) yes
C14 . P1 . C36 . 102.92(9) yes
C43 . P2 . C73 . 100.15(10) yes
C43 . P2 . C76 . 104.85(9) yes
C73 . P2 . C76 . 100.51(10) yes
C2 . O1 . C39 . 109.53(16) yes
C11 . O2 . C12 . 108.85(14) yes
C42 . O3 . C79 . 109.04(15) yes
C50 . O4 . C53 . 108.66(14) yes
C2 . C1 . H63 . 110.6 no
C2 . C1 . H64 . 110.4 no
H63 . C1 . H64 . 109.5 no
C2 . C1 . C200 . 101.4(3) yes
H63 . C1 . C200 . 103.8 no
H64 . C1 . C200 . 120.7 no
C2 . C1 . C201 . 108.8(3) yes
H63 . C1 . C201 . 124.2 no
H64 . C1 . C201 . 91.6 no
C200 . C1 . C201 . 29.9(3) yes
C1 . C2 . O1 . 105.70(19) yes
C1 . C2 . H62 . 110.4 no
O1 . C2 . H62 . 111.0 no
C1 . C2 . H61 . 110.4 no
O1 . C2 . H61 . 110.6 no
H62 . C2 . H61 . 108.7 no
P1 . C3 . C4 . 122.35(12) yes
P1 . C3 . C35 . 116.94(13) yes
C4 . C3 . C35 . 120.62(16) yes
C3 . C4 . C32 . 114.42(15) yes
C3 . C4 . B1 . 128.56(15) yes
C32 . C4 . B1 . 116.67(15) yes
H32 . C5 . C6 . 104.7 no
H32 . C5 . C31 . 104.2 no
C6 . C5 . C31 . 112.36(14) yes
H32 . C5 . B1 . 104.4 no
C6 . C5 . B1 . 114.39(13) yes
C31 . C5 . B1 . 115.29(13) yes
C5 . C6 . H47 . 107.0 no
C5 . C6 . C7 . 112.98(14) yes
H47 . C6 . C7 . 106.6 no
C5 . C6 . C27 . 111.05(15) yes
H47 . C6 . C27 . 107.0 no
C7 . C6 . C27 . 111.84(15) yes
C6 . C7 . H46 . 114.2 no
C6 . C7 . C8 . 115.88(14) yes
H46 . C7 . C8 . 114.6 no
C6 . C7 . C28 . 106.94(14) yes
H46 . C7 . C28 . 114.7 no
C8 . C7 . C28 . 87.36(13) yes
C7 . C8 . C9 . 122.29(15) yes
C7 . C8 . C29 . 84.94(13) yes
C9 . C8 . C29 . 117.01(15) yes
C7 . C8 . C30 . 110.76(14) yes
C9 . C8 . C30 . 107.87(15) yes
C29 . C8 . C30 . 112.54(15) yes
C8 . C9 . H40 . 109.0 no
C8 . C9 . H2 . 109.7 no
H40 . C9 . H2 . 109.4 no
C8 . C9 . H41 . 109.7 no
H40 . C9 . H41 . 109.3 no
H2 . C9 . H41 . 109.8 no
C11 . C10 . H128 . 109.6 no
C11 . C10 . H130 . 109.8 no
H128 . C10 . H130 . 109.5 no
C11 . C10 . C140 . 108.4(3) yes
H128 . C10 . C140 . 122.7 no
H130 . C10 . C140 . 95.7 no
C11 . C10 . C141 . 105.8(3) yes
H128 . C10 . C141 . 91.3 no
H130 . C10 . C141 . 128.8 no
C140 . C10 . C141 . 37.4(3) yes
C10 . C11 . O2 . 105.63(16) yes
C10 . C11 . H133 . 110.6 no
O2 . C11 . H133 . 110.7 no
C10 . C11 . H134 . 110.4 no
O2 . C11 . H134 . 110.0 no
H133 . C11 . H134 . 109.5 no
O2 . C12 . H5 . 110.5 no
O2 . C12 . H6 . 110.6 no
H5 . C12 . H6 . 108.8 no
O2 . C12 . C140 . 103.9(2) yes
H5 . C12 . C140 . 122.4 no
H6 . C12 . C140 . 99.9 no
O2 . C12 . C141 . 105.4(2) yes
H5 . C12 . C141 . 91.4 no
H6 . C12 . C141 . 128.2 no
C140 . C12 . C141 . 34.4(3) yes
P1 . C14 . H7 . 108.6 no
P1 . C14 . C15 . 110.19(12) yes
H7 . C14 . C15 . 108.8 no
P1 . C14 . C16 . 110.49(13) yes
H7 . C14 . C16 . 108.6 no
C15 . C14 . C16 . 110.12(16) yes
C14 . C15 . H8 . 109.7 no
C14 . C15 . H9 . 109.9 no
H8 . C15 . H9 . 109.3 no
C14 . C15 . H10 . 109.6 no
H8 . C15 . H10 . 109.1 no
H9 . C15 . H10 . 109.2 no
C14 . C16 . H11 . 109.3 no
C14 . C16 . H12 . 109.6 no
H11 . C16 . H12 . 109.2 no
C14 . C16 . H13 . 109.7 no
H11 . C16 . H13 . 109.3 no
H12 . C16 . H13 . 109.7 no
H14 . C17 . C18 . 106.3 no
H14 . C17 . C25 . 106.2 no
C18 . C17 . C25 . 112.29(14) yes
H14 . C17 . B1 . 106.7 no
C18 . C17 . B1 . 111.65(14) yes
C25 . C17 . B1 . 113.12(14) yes
C17 . C18 . H15 . 108.4 no
C17 . C18 . H30 . 108.5 no
H15 . C18 . H30 . 107.7 no
C17 . C18 . C19 . 115.20(16) yes
H15 . C18 . C19 . 108.1 no
H30 . C18 . C19 . 108.7 no
C18 . C19 . H29 . 115.2 no
C18 . C19 . C20 . 107.74(15) yes
H29 . C19 . C20 . 115.5 no
C18 . C19 . C22 . 112.14(17) yes
H29 . C19 . C22 . 115.2 no
C20 . C19 . C22 . 87.97(15) yes
C19 . C20 . H17 . 113.9 no
C19 . C20 . H16 . 113.4 no
H17 . C20 . H16 . 111.9 no
C19 . C20 . C21 . 86.26(15) yes
H17 . C20 . C21 . 114.8 no
H16 . C20 . C21 . 114.4 no
C20 . C21 . H28 . 114.6 no
C20 . C21 . C22 . 87.09(15) yes
H28 . C21 . C22 . 115.1 no
C20 . C21 . C25 . 107.75(16) yes
H28 . C21 . C25 . 114.9 no
C22 . C21 . C25 . 114.12(15) yes
C19 . C22 . C21 . 85.11(14) yes
C19 . C22 . C23 . 111.81(18) yes
C21 . C22 . C23 . 109.98(16) yes
C19 . C22 . C24 . 118.33(17) yes
C21 . C22 . C24 . 122.53(18) yes
C23 . C22 . C24 . 107.62(17) yes
C22 . C23 . H20 . 109.4 no
C22 . C23 . H18 . 109.4 no
H20 . C23 . H18 . 109.4 no
C22 . C23 . H19 . 109.9 no
H20 . C23 . H19 . 109.4 no
H18 . C23 . H19 . 109.4 no
C22 . C24 . H22 . 109.9 no
C22 . C24 . H23 . 109.3 no
H22 . C24 . H23 . 109.3 no
C22 . C24 . H21 . 109.6 no
H22 . C24 . H21 . 109.5 no
H23 . C24 . H21 . 109.2 no
C21 . C25 . C17 . 113.42(15) yes
C21 . C25 . H24 . 105.9 no
C17 . C25 . H24 . 106.0 no
C21 . C25 . C26 . 111.81(16) yes
C17 . C25 . C26 . 113.10(15) yes
H24 . C25 . C26 . 105.8 no
C25 . C26 . H26 . 109.6 no
C25 . C26 . H27 . 109.5 no
H26 . C26 . H27 . 110.0 no
C25 . C26 . H25 . 108.9 no
H26 . C26 . H25 . 109.4 no
H27 . C26 . H25 . 109.4 no
C6 . C27 . H33 . 109.4 no
C6 . C27 . H35 . 109.4 no
H33 . C27 . H35 . 109.2 no
C6 . C27 . H34 . 109.6 no
H33 . C27 . H34 . 109.4 no
H35 . C27 . H34 . 109.9 no
C7 . C28 . H36 . 113.9 no
C7 . C28 . H45 . 114.9 no
H36 . C28 . H45 . 111.5 no
C7 . C28 . C29 . 85.51(12) yes
H36 . C28 . C29 . 114.1 no
H45 . C28 . C29 . 114.7 no
C28 . C29 . C8 . 87.99(13) yes
C28 . C29 . H44 . 115.4 no
C8 . C29 . H44 . 115.1 no
C28 . C29 . C31 . 107.92(14) yes
C8 . C29 . C31 . 112.06(14) yes
H44 . C29 . C31 . 115.2 no
C8 . C30 . H38 . 109.9 no
C8 . C30 . H39 . 109.4 no
H38 . C30 . H39 . 109.3 no
C8 . C30 . H37 . 109.6 no
H38 . C30 . H37 . 109.6 no
H39 . C30 . H37 . 109.1 no
C29 . C31 . C5 . 115.23(14) yes
C29 . C31 . H43 . 108.1 no
C5 . C31 . H43 . 108.7 no
C29 . C31 . H42 . 108.5 no
C5 . C31 . H42 . 108.6 no
H43 . C31 . H42 . 107.4 no
C4 . C32 . H48 . 117.7 no
C4 . C32 . C33 . 124.74(17) yes
H48 . C32 . C33 . 117.5 no
C32 . C33 . H49 . 120.3 no
C32 . C33 . C34 . 119.40(17) yes
H49 . C33 . C34 . 120.3 no
C33 . C34 . H51 . 120.6 no
C33 . C34 . C35 . 118.55(16) yes
H51 . C34 . C35 . 120.9 no
C3 . C35 . C34 . 121.98(17) yes
C3 . C35 . H50 . 119.7 no
C34 . C35 . H50 . 118.3 no
P1 . C36 . H55 . 106.1 no
P1 . C36 . C37 . 109.17(13) yes
H55 . C36 . C37 . 106.1 no
P1 . C36 . C38 . 119.02(14) yes
H55 . C36 . C38 . 106.1 no
C37 . C36 . C38 . 109.56(17) yes
C36 . C37 . H53 . 109.0 no
C36 . C37 . H52 . 109.4 no
H53 . C37 . H52 . 109.7 no
C36 . C37 . H54 . 109.3 no
H53 . C37 . H54 . 109.6 no
H52 . C37 . H54 . 110.0 no
C36 . C38 . H57 . 109.4 no
C36 . C38 . H56 . 109.5 no
H57 . C38 . H56 . 109.1 no
C36 . C38 . H58 . 109.9 no
H57 . C38 . H58 . 109.3 no
H56 . C38 . H58 . 109.6 no
O1 . C39 . H60 . 109.7 no
O1 . C39 . H59 . 110.5 no
H60 . C39 . H59 . 107.6 no
O1 . C39 . C200 . 107.8(3) yes
H60 . C39 . C200 . 99.1 no
H59 . C39 . C200 . 121.2 no
O1 . C39 . C201 . 104.0(3) yes
H60 . C39 . C201 . 127.5 no
H59 . C39 . C201 . 96.4 no
C200 . C39 . C201 . 31.0(3) yes
C42 . C41 . C80 . 105.7(2) yes
C42 . C41 . H411 . 110.1 no
C80 . C41 . H411 . 110.3 no
C42 . C41 . H412 . 110.4 no
C80 . C41 . H412 . 110.9 no
H411 . C41 . H412 . 109.5 no
C41 . C42 . O3 . 105.19(17) yes
C41 . C42 . H68 . 110.5 no
O3 . C42 . H68 . 110.5 no
C41 . C42 . H129 . 110.8 no
O3 . C42 . H129 . 110.7 no
H68 . C42 . H129 . 109.1 no
P2 . C43 . C44 . 121.75(13) yes
P2 . C43 . C57 . 116.76(16) yes
C44 . C43 . C57 . 121.33(18) yes
C43 . C44 . C54 . 114.02(16) yes
C43 . C44 . B2 . 128.54(16) yes
C54 . C44 . B2 . 117.37(16) yes
H96 . C45 . C46 . 106.7 no
H96 . C45 . C69 . 106.6 no
C46 . C45 . C69 . 112.47(13) yes
H96 . C45 . B2 . 106.4 no
C46 . C45 . B2 . 112.58(13) yes
C69 . C45 . B2 . 111.56(14) yes
C45 . C46 . H110 . 108.4 no
C45 . C46 . H111 . 108.5 no
H110 . C46 . H111 . 107.5 no
C45 . C46 . C47 . 115.25(14) yes
H110 . C46 . C47 . 108.4 no
H111 . C46 . C47 . 108.5 no
C46 . C47 . H97 . 115.2 no
C46 . C47 . C48 . 112.64(14) yes
H97 . C47 . C48 . 115.3 no
C46 . C47 . C71 . 107.32(15) yes
H97 . C47 . C71 . 115.3 no
C48 . C47 . C71 . 87.82(13) yes
C47 . C48 . C49 . 118.44(15) yes
C47 . C48 . C68 . 85.14(13) yes
C49 . C48 . C68 . 122.45(15) yes
C47 . C48 . C72 . 110.29(15) yes
C49 . C48 . C72 . 108.33(15) yes
C68 . C48 . C72 . 110.38(15) yes
C48 . C49 . H99 . 109.1 no
C48 . C49 . H98 . 109.7 no
H99 . C49 . H98 . 109.2 no
C48 . C49 . H67 . 109.9 no
H99 . C49 . H67 . 109.0 no
H98 . C49 . H67 . 110.1 no
O4 . C50 . C51 . 107.27(19) yes
O4 . C50 . H501 . 110.5 no
C51 . C50 . H501 . 110.3 no
O4 . C50 . H502 . 109.4 no
C51 . C50 . H502 . 110.0 no
H501 . C50 . H502 . 109.5 no
C50 . C51 . C52 . 108.6(2) yes
C50 . C51 . H511 . 109.6 no
C52 . C51 . H511 . 109.5 no
C50 . C51 . H512 . 109.9 no
C52 . C51 . H512 . 109.8 no
H511 . C51 . H512 . 109.5 no
C51 . C52 . C53 . 104.9(2) yes
C51 . C52 . H521 . 110.9 no
C53 . C52 . H521 . 111.0 no
C51 . C52 . H522 . 110.7 no
C53 . C52 . H522 . 109.8 no
H521 . C52 . H522 . 109.5 no
C52 . C53 . O4 . 106.33(16) yes
C52 . C53 . H72 . 110.2 no
O4 . C53 . H72 . 110.8 no
C52 . C53 . H71 . 110.6 no
O4 . C53 . H71 . 110.8 no
H72 . C53 . H71 . 108.2 no
C44 . C54 . H77 . 117.8 no
C44 . C54 . C55 . 123.80(19) yes
H77 . C54 . C55 . 118.4 no
C54 . C55 . H76 . 120.0 no
C54 . C55 . C56 . 120.5(2) yes
H76 . C55 . C56 . 119.5 no
C55 . C56 . H74 . 121.0 no
C55 . C56 . C57 . 118.20(19) yes
H74 . C56 . C57 . 120.8 no
C43 . C57 . C56 . 121.9(2) yes
C43 . C57 . H75 . 119.3 no
C56 . C57 . H75 . 118.8 no
H94 . C58 . C59 . 104.3 no
H94 . C58 . C64 . 104.5 no
C59 . C58 . C64 . 112.92(14) yes
H94 . C58 . B2 . 104.4 no
C59 . C58 . B2 . 115.56(15) yes
C64 . C58 . B2 . 113.60(14) yes
C58 . C59 . H93 . 108.7 no
C58 . C59 . H92 . 108.9 no
H93 . C59 . H92 . 107.9 no
C58 . C59 . C60 . 114.08(15) yes
H93 . C59 . C60 . 108.3 no
H92 . C59 . C60 . 108.7 no
C59 . C60 . H78 . 114.7 no
C59 . C60 . C61 . 112.42(15) yes
H78 . C60 . C61 . 114.7 no
C59 . C60 . C63 . 108.52(16) yes
H78 . C60 . C63 . 115.0 no
C61 . C60 . C63 . 88.63(16) yes
C60 . C61 . C62 . 84.02(15) yes
C60 . C61 . C66 . 118.09(17) yes
C62 . C61 . C66 . 122.58(18) yes
C60 . C61 . C67 . 111.79(19) yes
C62 . C61 . C67 . 110.98(17) yes
C66 . C61 . C67 . 107.76(19) yes
C61 . C62 . H79 . 114.2 no
C61 . C62 . C63 . 88.36(16) yes
H79 . C62 . C63 . 114.5 no
C61 . C62 . C64 . 114.92(16) yes
H79 . C62 . C64 . 114.5 no
C63 . C62 . C64 . 107.46(17) yes
C62 . C63 . C60 . 85.02(15) yes
C62 . C63 . H80 . 115.0 no
C60 . C63 . H80 . 114.9 no
C62 . C63 . H81 . 114.1 no
C60 . C63 . H81 . 114.1 no
H80 . C63 . H81 . 111.5 no
C62 . C64 . C58 . 112.89(15) yes
C62 . C64 . H85 . 106.6 no
C58 . C64 . H85 . 106.5 no
C62 . C64 . C65 . 112.41(16) yes
C58 . C64 . C65 . 111.51(16) yes
H85 . C64 . C65 . 106.3 no
C64 . C65 . H82 . 109.2 no
C64 . C65 . H83 . 109.6 no
H82 . C65 . H83 . 109.6 no
C64 . C65 . H84 . 109.3 no
H82 . C65 . H84 . 109.2 no
H83 . C65 . H84 . 109.9 no
C61 . C66 . H88 . 109.0 no
C61 . C66 . H86 . 109.5 no
H88 . C66 . H86 . 109.6 no
C61 . C66 . H87 . 109.5 no
H88 . C66 . H87 . 109.3 no
H86 . C66 . H87 . 110.0 no
C61 . C67 . H89 . 109.7 no
C61 . C67 . H91 . 109.7 no
H89 . C67 . H91 . 108.4 no
C61 . C67 . H90 . 109.9 no
H89 . C67 . H90 . 109.3 no
H91 . C67 . H90 . 109.8 no
C48 . C68 . H100 . 114.7 no
C48 . C68 . C69 . 114.11(14) yes
H100 . C68 . C69 . 114.8 no
C48 . C68 . C71 . 87.28(13) yes
H100 . C68 . C71 . 115.0 no
C69 . C68 . C71 . 107.85(14) yes
C68 . C69 . C45 . 113.14(14) yes
C68 . C69 . H104 . 106.3 no
C45 . C69 . H104 . 106.2 no
C68 . C69 . C70 . 111.09(15) yes
C45 . C69 . C70 . 113.39(14) yes
H104 . C69 . C70 . 106.1 no
C69 . C70 . H102 . 109.7 no
C69 . C70 . H103 . 109.4 no
H102 . C70 . H103 . 109.3 no
C69 . C70 . H101 . 109.7 no
H102 . C70 . H101 . 109.4 no
H103 . C70 . H101 . 109.3 no
C47 . C71 . C68 . 86.15(13) yes
C47 . C71 . H106 . 114.3 no
C68 . C71 . H106 . 114.2 no
C47 . C71 . H105 . 114.2 no
C68 . C71 . H105 . 114.2 no
H106 . C71 . H105 . 111.6 no
C48 . C72 . H109 . 109.7 no
C48 . C72 . H107 . 109.6 no
H109 . C72 . H107 . 109.7 no
C48 . C72 . H108 . 109.2 no
H109 . C72 . H108 . 109.2 no
H107 . C72 . H108 . 109.4 no
P2 . C73 . H115 . 107.8 no
P2 . C73 . C74 . 112.70(17) yes
H115 . C73 . C74 . 108.6 no
P2 . C73 . C75 . 109.26(16) yes
H115 . C73 . C75 . 108.3 no
C74 . C73 . C75 . 110.1(2) yes
C73 . C74 . H113 . 110.2 no
C73 . C74 . H112 . 109.4 no
H113 . C74 . H112 . 108.6 no
C73 . C74 . H114 . 110.4 no
H113 . C74 . H114 . 109.0 no
H112 . C74 . H114 . 109.3 no
C73 . C75 . H118 . 109.4 no
C73 . C75 . H116 . 109.2 no
H118 . C75 . H116 . 109.4 no
C73 . C75 . H117 . 109.9 no
H118 . C75 . H117 . 109.9 no
H116 . C75 . H117 . 109.0 no
P2 . C76 . H122 . 108.0 no
P2 . C76 . C77 . 113.17(14) yes
H122 . C76 . C77 . 109.0 no
P2 . C76 . C78 . 109.07(15) yes
H122 . C76 . C78 . 108.0 no
C77 . C76 . C78 . 109.4(2) yes
C76 . C77 . H120 . 109.7 no
C76 . C77 . H119 . 109.3 no
H120 . C77 . H119 . 110.4 no
C76 . C77 . H121 . 108.4 no
H120 . C77 . H121 . 109.6 no
H119 . C77 . H121 . 109.5 no
C76 . C78 . H125 . 108.8 no
C76 . C78 . H124 . 109.9 no
H125 . C78 . H124 . 109.8 no
C76 . C78 . H123 . 109.4 no
H125 . C78 . H123 . 108.9 no
H124 . C78 . H123 . 110.0 no
O3 . C79 . H126 . 110.5 no
O3 . C79 . H127 . 110.0 no
H126 . C79 . H127 . 107.9 no
O3 . C79 . C80 . 107.69(19) yes
H126 . C79 . C80 . 110.5 no
H127 . C79 . C80 . 110.2 no
C41 . C80 . C79 . 106.6(2) yes
C41 . C80 . H801 . 110.6 no
C79 . C80 . H801 . 110.4 no
C41 . C80 . H802 . 109.9 no
C79 . C80 . H802 . 109.8 no
H801 . C80 . H802 . 109.5 no
C5 . B1 . C17 . 112.15(14) yes
C5 . B1 . C4 . 110.41(13) yes
C17 . B1 . C4 . 113.15(13) yes
C5 . B1 . H31 . 106.6 no
C17 . B1 . H31 . 107.0 no
C4 . B1 . H31 . 107.1 no
C58 . B2 . C45 . 113.07(14) yes
C58 . B2 . C44 . 110.50(14) yes
C45 . B2 . C44 . 112.73(14) yes
C58 . B2 . H95 . 106.7 no
C45 . B2 . H95 . 106.6 no
C44 . B2 . H95 . 106.7 no
C12 . C140 . C10 . 100.8(3) yes
C12 . C140 . C141 . 68.8(4) yes
C10 . C140 . C141 . 68.9(4) yes
C12 . C140 . H1401 . 111.6 no
C10 . C140 . H1401 . 111.4 no
C141 . C140 . H1401 . 69.6 no
C12 . C140 . H1402 . 111.6 no
C10 . C140 . H1402 . 111.7 no
C141 . C140 . H1402 . 179.1 no
H1401 . C140 . H1402 . 109.5 no
C12 . C140 . H1412 . 105.6 no
C10 . C140 . H1412 . 107.8 no
C141 . C140 . H1412 . 61.3 no
H1401 . C140 . H1412 . 8.5 no
H1402 . C140 . H1412 . 117.8 no
C12 . C141 . C10 . 106.1(3) yes
C12 . C141 . C140 . 76.8(5) yes
C10 . C141 . C140 . 73.7(5) yes
C12 . C141 . H1401 . 109.5 no
C10 . C141 . H1401 . 107.2 no
C140 . C141 . H1401 . 56.7 no
C12 . C141 . H1411 . 110.4 no
C10 . C141 . H1411 . 110.2 no
C140 . C141 . H1411 . 169.6 no
H1401 . C141 . H1411 . 113.1 no
C12 . C141 . H1412 . 110.3 no
C10 . C141 . H1412 . 110.7 no
C140 . C141 . H1412 . 60.7 no
H1401 . C141 . H1412 . 4.3 no
H1411 . C141 . H1412 . 109.1 no
C1 . C200 . C39 . 101.5(3) yes
C1 . C200 . C201 . 58.7(7) yes
C39 . C200 . C201 . 80.4(6) yes
C1 . C200 . H2001 . 111.6 no
C39 . C200 . H2001 . 111.5 no
C201 . C200 . H2001 . 69.9 no
C1 . C200 . H2002 . 111.4 no
C39 . C200 . H2002 . 111.4 no
C201 . C200 . H2002 . 166.8 no
H2001 . C200 . H2002 . 109.5 no
C1 . C200 . H2011 . 99.5 no
C39 . C200 . H2011 . 130.1 no
C201 . C200 . H2011 . 73.0 no
H2001 . C200 . H2011 . 19.3 no
H2002 . C200 . H2011 . 102.0 no
C39 . C201 . C1 . 109.0(4) yes
C39 . C201 . C200 . 68.6(6) yes
C1 . C201 . C200 . 91.5(8) yes
C39 . C201 . H2001 . 102.0 no
C1 . C201 . H2001 . 127.9 no
C200 . C201 . H2001 . 62.4 no
C39 . C201 . H2011 . 109.6 no
C1 . C201 . H2011 . 109.1 no
C200 . C201 . H2011 . 53.6 no
H2001 . C201 . H2011 . 19.1 no
C39 . C201 . H2012 . 109.9 no
C1 . C201 . H2012 . 110.0 no
C200 . C201 . H2012 . 157.0 no
H2001 . C201 . H2012 . 96.7 no
H2011 . C201 . H2012 . 109.3 no
C201 . H2001 . C200 . 47.7 no
C201 . H2001 . H2011 . 69.8 no
C200 . H2001 . H2011 . 52.9 no
C201 . H2011 . C200 . 53.4 no
C201 . H2011 . H2001 . 91.1 no
C200 . H2011 . H2001 . 107.8 no
C141 . H1401 . C140 . 53.6 no
C141 . H1412 . C140 . 58.0 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
C9 . H2 . C5 . 123 0.98 2.56 3.205(3) yes
C24 . H23 . C17 . 123 0.98 2.58 3.223(3) yes
C66 . H86 . C58 . 123 0.97 2.57 3.204(3) yes




# end of ARCHIVE-HKL.CIF 
