# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2019

####################################################################### 
# 
# 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_c
_database_code_depnum_ccdc_archive 'CCDC 1922996'
loop_
_audit_author_name
_audit_author_address
dongsy
;Hunan Uniersity
China
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H20 O10'
_chemical_formula_sum            'C21 H20 O10'
_chemical_formula_weight         432.37
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.411(4)
_cell_length_b                   4.6612(13)
_cell_length_c                   29.404(8)
_cell_angle_alpha                90
_cell_angle_beta                 91.133(8)
_cell_angle_gamma                90
_cell_volume                     2111.9(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2075
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.63
_cell_measurement_theta_min      2.49
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.957
_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.957
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0935
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            13385
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2160
_reflns_number_total             3718
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.554
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.555
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.2032
_refine_ls_R_factor_gt           0.1515
_refine_ls_restrained_S_all      1.555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4194
_refine_ls_wR_factor_ref         0.4487
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Rigid bond restraints
 O1, C00L
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O00P
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00Q, C00T
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C00R, C00S
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O00P, C00K
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C00D(H00A,H00B), C00E(H00C,H00D), C00G(H00E,H00G), C00M(H00H,H00J), C00T(H00K,
 H00L)
3.b Aromatic/amide H refined with riding coordinates:
 C006(H006), C009(H009), C00F(H00F), C00I(H00I), C00N(H00N), C00O(H00O),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00V(H00V)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
O001 O 0.3047(2) 0.0465(8) 0.46204(13) 0.0594(11) Uani 1 1 d . . . . .
O002 O 0.2120(2) 0.3599(8) 0.40894(11) 0.0540(11) Uani 1 1 d . . . . .
O003 O 0.2812(3) 0.5371(10) 0.32274(15) 0.0765(14) Uani 1 1 d . . . . .
O004 O 0.0620(3) 0.7716(12) 0.53706(16) 0.0878(16) Uani 1 1 d . . . . .
O005 O 0.4791(3) -0.1438(14) 0.44054(17) 0.1012(19) Uani 1 1 d . . . . .
C006 C 0.1352(3) 0.5728(13) 0.4718(2) 0.0554(15) Uani 1 1 d . . . . .
H006 H 0.101463 0.688407 0.452671 0.067 Uiso 1 1 calc R . . . .
C007 C 0.1954(3) 0.3925(12) 0.45406(17) 0.0500(14) Uani 1 1 d . . . . .
C008 C 0.2461(4) 0.2184(12) 0.48345(19) 0.0556(15) Uani 1 1 d . . . . .
C009 C 0.1594(4) 0.4239(14) 0.59427(19) 0.0654(18) Uani 1 1 d . . . . .
H009 H 0.192039 0.308731 0.613957 0.079 Uiso 1 1 calc R . . . .
O00A O 0.4414(4) 0.3621(13) 0.24309(18) 0.1067(19) Uani 1 1 d . . . . .
C00B C 0.1734(4) 0.4095(14) 0.5472(2) 0.0628(17) Uani 1 1 d . . . . .
C00C C 0.1245(3) 0.5829(13) 0.5185(2) 0.0564(15) Uani 1 1 d . . . . .
C00D C 0.1940(4) 0.4589(15) 0.3308(2) 0.0693(18) Uani 1 1 d . . . . .
H00A H 0.187438 0.252699 0.327885 0.083 Uiso 1 1 calc R . . . .
H00B H 0.155917 0.549809 0.308455 0.083 Uiso 1 1 calc R . . . .
C00E C 0.3590(4) -0.1250(14) 0.4892(2) 0.0701(18) Uani 1 1 d . . . . .
H00C H 0.324379 -0.245161 0.508769 0.084 Uiso 1 1 calc R . . . .
H00D H 0.395896 -0.004775 0.508382 0.084 Uiso 1 1 calc R . . . .
C00F C 0.2340(4) 0.2307(14) 0.52963(19) 0.0626(17) Uani 1 1 d . . . . .
H00F H 0.267405 0.115789 0.548991 0.075 Uiso 1 1 calc R . . . .
C00G C 0.1694(4) 0.5506(14) 0.37754(19) 0.0599(16) Uani 1 1 d . . . . .
H00E H 0.187827 0.746696 0.383135 0.072 Uiso 1 1 calc R . . . .
H00G H 0.107011 0.540025 0.380838 0.072 Uiso 1 1 calc R . . . .
O00H O 0.6093(5) 0.0420(18) 0.3791(2) 0.130(3) Uani 1 1 d . . . . .
C00I C 0.4062(5) 0.5180(17) 0.2792(3) 0.086(2) Uani 1 1 d . . . . .
H00I H 0.430479 0.676250 0.293910 0.103 Uiso 1 1 calc R . . . .
O00J O 0.6059(5) 0.340(2) 0.2873(3) 0.145(3) Uani 1 1 d . . . . .
C00K C 0.0487(5) 0.787(2) 0.5830(3) 0.087(2) Uani 1 1 d . U . . .
C00L C 0.0963(6) 0.611(2) 0.6121(3) 0.099(3) Uani 1 1 d . U . . .
C00M C 0.4136(4) -0.3080(17) 0.4597(3) 0.085(2) Uani 1 1 d . . . . .
H00H H 0.439146 -0.462292 0.477565 0.102 Uiso 1 1 calc R . . . .
H00J H 0.377741 -0.392479 0.435736 0.102 Uiso 1 1 calc R . . . .
C00N C 0.3210(4) 0.3751(18) 0.2890(3) 0.088(2) Uani 1 1 d . . . . .
H00N H 0.298988 0.210168 0.275270 0.105 Uiso 1 1 calc R . . . .
C00O C 0.4639(6) -0.059(2) 0.3966(3) 0.115(3) Uani 1 1 d . . . . .
H00O H 0.411103 -0.094367 0.381781 0.138 Uiso 1 1 calc R . . . .
O00P O -0.0071(6) 0.973(2) 0.5941(4) 0.178(4) Uani 1 1 d . U . . .
C00Q C 0.6740(6) 0.125(3) 0.3554(5) 0.160(5) Uani 1 1 d . U . . .
H00Q H 0.727353 0.110450 0.370579 0.192 Uiso 1 1 calc R . . . .
C00R C 0.5229(7) 0.455(2) 0.2259(3) 0.122(3) Uani 1 1 d . U . . .
H00R H 0.525395 0.574891 0.200615 0.147 Uiso 1 1 calc R . . . .
C00S C 0.5947(8) 0.365(4) 0.2470(4) 0.185(7) Uani 1 1 d . U . . .
H00S H 0.641103 0.317185 0.228724 0.222 Uiso 1 1 calc R . . . .
C00T C 0.6796(7) 0.233(4) 0.3109(5) 0.178(6) Uani 1 1 d . U . . .
H00K H 0.703526 0.081779 0.292368 0.214 Uiso 1 1 calc R . . . .
H00L H 0.722112 0.386679 0.311842 0.214 Uiso 1 1 calc R . . . .
C00V C 0.5286(8) 0.077(3) 0.3760(5) 0.174(6) Uani 1 1 d . . . . .
H00V H 0.510917 0.221811 0.356127 0.209 Uiso 1 1 calc R . . . .
O1 O 0.0988(8) 0.578(3) 0.6534(3) 0.240(6) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O001 C008 1.370(7) . ?
O001 C00E 1.397(7) . ?
O002 C007 1.365(6) . ?
O002 C00G 1.432(6) . ?
O003 C00D 1.418(8) . ?
O003 C00N 1.397(8) . ?
O004 C00C 1.421(8) . ?
O004 C00K 1.374(8) . ?
O005 C00M 1.394(8) . ?
O005 C00O 1.366(10) . ?
C006 H006 0.9300 . ?
C006 C007 1.364(8) . ?
C006 C00C 1.389(8) . ?
C007 C008 1.410(8) . ?
C008 C00F 1.376(8) . ?
C009 H009 0.9300 . ?
C009 C00B 1.407(8) . ?
C009 C00L 1.416(11) . ?
O00A C00I 1.404(9) . ?
O00A C00R 1.431(11) . ?
C00B C00C 1.381(9) . ?
C00B C00F 1.361(9) . ?
C00D H00A 0.9700 . ?
C00D H00B 0.9700 . ?
C00D C00G 1.495(8) . ?
C00E H00C 0.9700 . ?
C00E H00D 0.9700 . ?
C00E C00M 1.489(10) . ?
C00F H00F 0.9300 . ?
C00G H00E 0.9700 . ?
C00G H00G 0.9700 . ?
O00H C00Q 1.287(13) . ?
O00H C00V 1.257(13) . ?
C00I H00I 0.9300 . ?
C00I C00N 1.506(10) . ?
O00J C00S 1.199(13) . ?
O00J C00T 1.411(13) . ?
C00K C00L 1.383(13) . ?
C00K O00P 1.269(12) . ?
C00L O1 1.223(12) . ?
C00M H00H 0.9700 . ?
C00M H00J 0.9700 . ?
C00N H00N 0.9300 . ?
C00O H00O 0.9300 . ?
C00O C00V 1.338(14) . ?
C00Q H00Q 0.9300 . ?
C00Q C00T 1.406(16) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.327(17) . ?
C00S H00S 0.9300 . ?
C00T H00K 0.9700 . ?
C00T H00L 0.9700 . ?
C00V H00V 0.9300 . ?

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
C008 O001 C00E 117.7(5) . . ?
C007 O002 C00G 117.7(4) . . ?
C00N O003 C00D 114.2(5) . . ?
C00K O004 C00C 121.6(7) . . ?
C00O O005 C00M 115.3(6) . . ?
C007 C006 H006 120.2 . . ?
C007 C006 C00C 119.6(6) . . ?
C00C C006 H006 120.2 . . ?
O002 C007 C008 114.8(5) . . ?
C006 C007 O002 125.6(5) . . ?
C006 C007 C008 119.6(5) . . ?
O001 C008 C007 114.7(5) . . ?
O001 C008 C00F 125.6(6) . . ?
C00F C008 C007 119.8(6) . . ?
C00B C009 H009 119.5 . . ?
C00B C009 C00L 121.0(7) . . ?
C00L C009 H009 119.5 . . ?
C00I O00A C00R 117.8(6) . . ?
C00C C00B C009 118.6(6) . . ?
C00F C00B C009 121.5(7) . . ?
C00F C00B C00C 119.8(6) . . ?
C006 C00C O004 119.7(6) . . ?
C00B C00C O004 119.7(5) . . ?
C00B C00C C006 120.7(6) . . ?
O003 C00D H00A 109.7 . . ?
O003 C00D H00B 109.7 . . ?
O003 C00D C00G 109.8(5) . . ?
H00A C00D H00B 108.2 . . ?
C00G C00D H00A 109.7 . . ?
C00G C00D H00B 109.7 . . ?
O001 C00E H00C 109.8 . . ?
O001 C00E H00D 109.8 . . ?
O001 C00E C00M 109.4(6) . . ?
H00C C00E H00D 108.2 . . ?
C00M C00E H00C 109.8 . . ?
C00M C00E H00D 109.8 . . ?
C008 C00F H00F 119.7 . . ?
C00B C00F C008 120.6(6) . . ?
C00B C00F H00F 119.7 . . ?
O002 C00G C00D 107.1(5) . . ?
O002 C00G H00E 110.3 . . ?
O002 C00G H00G 110.3 . . ?
C00D C00G H00E 110.3 . . ?
C00D C00G H00G 110.3 . . ?
H00E C00G H00G 108.6 . . ?
C00V O00H C00Q 134.3(9) . . ?
O00A C00I H00I 127.2 . . ?
O00A C00I C00N 105.5(6) . . ?
C00N C00I H00I 127.2 . . ?
C00S O00J C00T 128.3(11) . . ?
O004 C00K C00L 119.4(8) . . ?
O00P C00K O004 113.7(10) . . ?
O00P C00K C00L 126.9(8) . . ?
C00K C00L C009 119.7(7) . . ?
O1 C00L C009 106.3(11) . . ?
O1 C00L C00K 134.0(11) . . ?
O005 C00M C00E 110.1(6) . . ?
O005 C00M H00H 109.6 . . ?
O005 C00M H00J 109.6 . . ?
C00E C00M H00H 109.6 . . ?
C00E C00M H00J 109.6 . . ?
H00H C00M H00J 108.2 . . ?
O003 C00N C00I 107.1(6) . . ?
O003 C00N H00N 126.4 . . ?
C00I C00N H00N 126.4 . . ?
O005 C00O H00O 121.6 . . ?
C00V C00O O005 116.7(9) . . ?
C00V C00O H00O 121.6 . . ?
O00H C00Q H00Q 113.8 . . ?
O00H C00Q C00T 132.3(9) . . ?
C00T C00Q H00Q 113.8 . . ?
O00A C00R H00R 121.0 . . ?
C00S C00R O00A 117.9(9) . . ?
C00S C00R H00R 121.0 . . ?
O00J C00S C00R 126.5(13) . . ?
O00J C00S H00S 116.7 . . ?
C00R C00S H00S 116.7 . . ?
O00J C00T H00K 107.0 . . ?
O00J C00T H00L 107.0 . . ?
C00Q C00T O00J 121.5(8) . . ?
C00Q C00T H00K 107.0 . . ?
C00Q C00T H00L 107.0 . . ?
H00K C00T H00L 106.7 . . ?
O00H C00V C00O 130.7(11) . . ?
O00H C00V H00V 114.6 . . ?
C00O C00V H00V 114.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1922997'
loop_
_audit_author_name
_audit_author_address
dongsy
;Hunan Uniersity
China
;
_audit_update_record             
;
2019-06-14 deposited with the CCDC.	2019-08-08 downloaded from the CCDC.
;
_audit_creation_date             2019-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C23 H24.5 K N O9, F6 P'
_chemical_formula_sum            'C23 H24.50 F6 K N O9 P'
_chemical_formula_weight         643.00
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.5206(11)
_cell_length_b                   14.1906(12)
_cell_length_c                   15.6156(16)
_cell_angle_alpha                90
_cell_angle_beta                 113.509(3)
_cell_angle_gamma                90
_cell_volume                     2747.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9168
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.53
_cell_measurement_theta_min      2.57
_shelx_estimated_absorpt_T_max   0.847
_shelx_estimated_absorpt_T_min   0.771
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.842
_exptl_absorpt_correction_T_min  0.759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1318
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.7
_exptl_crystal_size_min          0.5
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            23869
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.669
_diffrn_reflns_theta_min         2.181
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4700
_reflns_number_total             6368
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.993
_refine_diff_density_min         -1.005
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         6368
_refine_ls_number_restraints     379
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.1110
_refine_ls_restrained_S_all      1.061
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1555P)²+9.4321P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2996
_refine_ls_wR_factor_ref         0.3214
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H) groups
2. Rigid bond restraints
 C1, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
C00B \\sim C00C \\sim C00D \\sim C00E \\sim C00F \\sim C00G \\sim C00H \\sim
C00I \\sim C00K \\sim C00M \\sim C00P \\sim C00R \\sim C00S \\sim C00T \\sim
C00V \\sim C00W \\sim C00X \\sim C00Z \\sim C011 \\sim C014 \\sim C0 \\sim C1
\\sim C0AA \\sim C15: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
4. Others
 Sof(H00V)=Sof(O0)=1-FVAR(1)
 Sof(O010)=FVAR(1)
 Sof(C0)=Sof(H0)=Sof(H15)=1-FVAR(2)
 Sof(C014)=Sof(H01C)=Sof(H01D)=Sof(H15A)=Sof(H15B)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C00M(H00A,H00B), C00P(H00D,H00E), C00R(H00G,H00J), C00T(H00K,H00L), C00X(H00M,
 H00N), C00Z(H00O,H00P), C011(H01A,H01B), C014(H01C,H01D), C15(H15A,H15B)
5.b Aromatic/amide H refined with riding coordinates:
 C00C(H00C), C00F(H00F), C00H(H00H), C00I(H00I), C00S(H00S), C00V(H00V),
 C00W(H00W), C0(H0), C0AA(H0AA), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
K001 K 0.37529(9) 0.19204(7) 0.67193(9) 0.0466(3) Uani 1 1 d . . . . .
P002 P 0.60819(17) 0.71240(11) 0.82497(12) 0.0761(7) Uani 1 1 d . . . . .
O003 O 0.7043(3) 0.6067(2) 0.3682(3) 0.0412(8) Uani 1 1 d . . . . .
O004 O 0.4450(3) 0.9284(2) 0.2216(3) 0.0452(8) Uani 1 1 d . . . . .
O005 O 0.6040(3) 0.4177(2) 0.6305(2) 0.0455(8) Uani 1 1 d . . . . .
O006 O 0.7209(3) 0.6922(2) 0.5185(3) 0.0560(11) Uani 1 1 d . . . . .
O007 O 0.6737(3) 0.6926(2) 0.1933(3) 0.0518(9) Uani 1 1 d . . . . .
O008 O 0.5839(4) 0.8727(3) 0.1390(3) 0.0573(10) Uani 1 1 d . . . . .
O009 O 0.5426(3) 0.2962(3) 0.6814(3) 0.0561(10) Uani 1 1 d . . . . .
O00A O 0.5764(3) 0.9815(3) 0.4070(4) 0.0797(16) Uani 1 1 d . . . . .
C00B C 0.6768(3) 0.5549(3) 0.4285(3) 0.0368(9) Uani 1 1 d . U . . .
C00C C 0.6415(3) 0.4628(3) 0.4147(3) 0.0358(9) Uani 1 1 d . U . . .
H00C H 0.634135 0.432253 0.359831 0.043 Uiso 1 1 calc R . . . .
C00D C 0.6168(3) 0.4146(3) 0.4813(3) 0.0364(9) Uani 1 1 d . U . . .
C00E C 0.6279(3) 0.4610(3) 0.5615(3) 0.0379(9) Uani 1 1 d . U . . .
C00F C 0.5532(4) 0.2779(3) 0.5358(4) 0.0427(10) Uani 1 1 d . U . . .
H00F H 0.527570 0.216343 0.527093 0.051 Uiso 1 1 calc R . . . .
C00G C 0.6871(4) 0.6015(3) 0.5122(3) 0.0409(10) Uani 1 1 d . U . . .
C00H C 0.5785(4) 0.3193(3) 0.4702(4) 0.0394(9) Uani 1 1 d . U . . .
H00H H 0.571283 0.285820 0.416826 0.047 Uiso 1 1 calc R . . . .
C00I C 0.6617(4) 0.5551(3) 0.5785(3) 0.0422(10) Uani 1 1 d . U . . .
H00I H 0.666931 0.585405 0.632959 0.051 Uiso 1 1 calc R . . . .
C00K C 0.5650(4) 0.3273(3) 0.6189(4) 0.0433(10) Uani 1 1 d . U . . .
F00L F 0.6717(5) 0.8042(3) 0.8638(6) 0.140(3) Uani 1 1 d . . . . .
C00M C 0.4071(5) 0.9817(4) 0.2793(5) 0.0563(13) Uani 1 1 d . U . . .
H00A H 0.379127 0.938994 0.312737 0.068 Uiso 1 1 calc R . . . .
H00B H 0.348263 1.021673 0.240178 0.068 Uiso 1 1 calc R . . . .
F00N F 0.6424(7) 0.6718(4) 0.9232(4) 0.141(3) Uani 1 1 d . . . . .
F00O F 0.7135(6) 0.6645(4) 0.8208(5) 0.137(3) Uani 1 1 d . . . . .
C00P C 0.7091(5) 0.7569(4) 0.1405(5) 0.0563(12) Uani 1 1 d . U . . .
H00D H 0.737774 0.722117 0.102016 0.068 Uiso 1 1 calc R . . . .
H00E H 0.765773 0.797043 0.182468 0.068 Uiso 1 1 calc R . . . .
C00R C 0.7078(5) 0.5575(4) 0.2895(4) 0.0523(11) Uani 1 1 d . U . . .
H00G H 0.635986 0.537059 0.248614 0.063 Uiso 1 1 calc R . . . .
H00J H 0.753554 0.502276 0.310229 0.063 Uiso 1 1 calc R . . . .
C00S C 0.6494(6) 1.0301(5) 0.4848(5) 0.0679(15) Uani 1 1 d . U . . .
H00S H 0.645299 1.094247 0.494953 0.081 Uiso 1 1 calc R . . . .
C00T C 0.6169(6) 0.8148(4) 0.0810(5) 0.0622(13) Uani 1 1 d . U . . .
H00K H 0.637648 0.853709 0.039865 0.075 Uiso 1 1 calc R . . . .
H00L H 0.557845 0.774439 0.042936 0.075 Uiso 1 1 calc R . . . .
F00U F 0.5093(5) 0.7627(5) 0.8260(9) 0.208(5) Uani 1 1 d . . . . .
C00V C 0.7316(5) 0.9685(5) 0.5471(5) 0.0666(15) Uani 1 1 d . U . . .
H00V H 0.801887 0.985561 0.585183 0.080 Uiso 0.554(10) 1 calc R . P A 2
C00W C 0.7518(5) 0.6226(4) 0.2388(5) 0.0610(13) Uani 1 1 d . U . . .
H00W H 0.819629 0.618142 0.237137 0.073 Uiso 1 1 calc R . . . .
C00X C 0.4932(5) 1.0418(4) 0.3483(5) 0.0655(15) Uani 1 1 d . U . . .
H00M H 0.521603 1.085355 0.315875 0.079 Uiso 1 1 calc R . . . .
H00N H 0.463614 1.077979 0.385245 0.079 Uiso 1 1 calc R . . . .
C00Z C 0.4524(6) 0.9802(4) 0.1471(5) 0.0660(14) Uani 1 1 d . U . . .
H00O H 0.509490 1.026686 0.171063 0.079 Uiso 1 1 calc R . . . .
H00P H 0.385036 1.012795 0.112846 0.079 Uiso 1 1 calc R . . . .
O010 O 0.7901(5) 0.8869(4) 0.5285(5) 0.033(2) Uani 0.446(10) 1 d . . P A 1
C011 C 0.4760(6) 0.9128(5) 0.0844(5) 0.0719(15) Uani 1 1 d . U . . .
H01A H 0.422151 0.863214 0.064301 0.086 Uiso 1 1 calc R . . . .
H01B H 0.475642 0.945175 0.029606 0.086 Uiso 1 1 calc R . . . .
F012 F 0.5893(10) 0.7569(7) 0.7270(5) 0.217(5) Uani 1 1 d . . . . .
F013 F 0.5547(8) 0.6202(5) 0.7824(7) 0.224(6) Uani 1 1 d . . . . .
C014 C 0.8473(9) 0.8174(7) 0.5942(8) 0.043(2) Uani 0.473(13) 1 d . U P A 1
H01C H 0.891951 0.846525 0.653244 0.052 Uiso 0.473(13) 1 calc R . P A 1
H01D H 0.893583 0.781952 0.571824 0.052 Uiso 0.473(13) 1 calc R . P A 1
O0 O 0.6905(4) 0.8866(4) 0.5406(4) 0.0385(17) Uani 0.554(10) 1 d . . P A 2
C0 C 0.7752(8) 0.8325(6) 0.6093(7) 0.045(2) Uani 0.527(13) 1 d . U P A 2
H0 H 0.841237 0.857493 0.648866 0.054 Uiso 0.527(13) 1 calc R . P A 2
N0AA N 0.1715(4) 0.1247(5) 0.6312(5) 0.079(2) Uani 1 1 d . . . . .
C1 C 0.1018(12) 0.0959(11) 0.5874(14) 0.162(5) Uani 1 1 d . U . . .
C0AA C -0.0013(14) 0.0377(10) 0.5131(16) 0.180(5) Uani 1 1 d . U . . .
H0AA H -0.067726 0.068134 0.490097 0.216 Uiso 1 1 calc R . . . .
C15 C 0.7464(6) 0.7382(4) 0.6096(4) 0.0720(17) Uani 1 1 d . U . . .
H15A H 0.777604 0.695453 0.662083 0.086 Uiso 0.473(13) 1 calc R . P A 1
H15B H 0.685634 0.771688 0.613154 0.086 Uiso 0.473(13) 1 calc R . P A 1
H15 H 0.743661 0.707707 0.661348 0.086 Uiso 0.527(13) 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K001 O003 3.028(3) 3_666 ?
K001 O004 2.892(4) 3_666 ?
K001 O006 3.185(4) 3_666 ?
K001 O007 2.943(4) 3_666 ?
K001 O008 2.926(4) 3_666 ?
K001 O009 2.657(4) . ?
K001 O00A 2.941(4) 3_666 ?
K001 O010 3.236(7) 3_666 ?
K001 O0 3.270(6) 3_666 ?
K001 N0AA 2.741(5) . ?
P002 F00L 1.545(6) . ?
P002 F00N 1.528(6) . ?
P002 F00O 1.602(7) . ?
P002 F00U 1.521(7) . ?
P002 F012 1.578(8) . ?
P002 F013 1.514(6) . ?
O003 C00B 1.359(6) . ?
O003 C00R 1.431(6) . ?
O004 C00M 1.418(6) . ?
O004 C00Z 1.414(7) . ?
O005 C00E 1.386(6) . ?
O005 C00K 1.371(6) . ?
O006 C00G 1.356(5) . ?
O006 C15 1.476(7) . ?
O007 C00P 1.434(6) . ?
O007 C00W 1.416(7) . ?
O008 C00T 1.421(7) . ?
O008 C011 1.478(9) . ?
O009 C00K 1.215(7) . ?
O00A C00S 1.403(7) . ?
O00A C00X 1.420(9) . ?
C00B C00C 1.378(6) . ?
C00B C00G 1.421(7) . ?
C00C H00C 0.9300 . ?
C00C C00D 1.392(7) . ?
C00D C00E 1.370(7) . ?
C00D C00H 1.433(6) . ?
C00E C00I 1.402(6) . ?
C00F H00F 0.9300 . ?
C00F C00H 1.339(7) . ?
C00F C00K 1.426(8) . ?
C00G C00I 1.382(7) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00M H00A 0.9700 . ?
C00M H00B 0.9700 . ?
C00M C00X 1.497(8) . ?
C00P H00D 0.9700 . ?
C00P H00E 0.9700 . ?
C00P C00T 1.472(9) . ?
C00R H00G 0.9700 . ?
C00R H00J 0.9700 . ?
C00R C00W 1.487(8) . ?
C00S H00S 0.9300 . ?
C00S C00V 1.443(10) . ?
C00T H00K 0.9700 . ?
C00T H00L 0.9700 . ?
C00V H00V 0.9300 . ?
C00V O010 1.495(9) . ?
C00V O0 1.275(8) . ?
C00W H00W 0.9300 . ?
C00X H00M 0.9700 . ?
C00X H00N 0.9700 . ?
C00Z H00O 0.9700 . ?
C00Z H00P 0.9700 . ?
C00Z C011 1.492(10) . ?
O010 C014 1.411(13) . ?
C011 H01A 0.9700 . ?
C011 H01B 0.9700 . ?
C014 H01C 0.9700 . ?
C014 H01D 0.9700 . ?
C014 C15 1.856(13) . ?
O0 C0 1.440(11) . ?
C0 H0 0.9300 . ?
C0 C15 1.394(11) . ?
N0AA C1 1.004(17) . ?
C1 C0AA 1.64(2) . ?
C0AA C0AA 1.15(3) 3_556 ?
C0AA H0AA 0.9300 . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 H15 0.9300 . ?

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
O003 K001 O006 48.81(10) 3_666 3_666 ?
O003 K001 O010 94.31(14) 3_666 3_666 ?
O003 K001 O0 100.46(12) 3_666 3_666 ?
O004 K001 O003 145.47(10) 3_666 3_666 ?
O004 K001 O006 141.05(12) 3_666 3_666 ?
O004 K001 O007 107.15(12) 3_666 3_666 ?
O004 K001 O008 57.15(11) 3_666 3_666 ?
O004 K001 O00A 58.00(13) 3_666 3_666 ?
O004 K001 O010 116.70(14) 3_666 3_666 ?
O004 K001 O0 101.98(12) 3_666 3_666 ?
O006 K001 O010 53.72(13) 3_666 3_666 ?
O006 K001 O0 51.99(12) 3_666 3_666 ?
O007 K001 O003 57.36(10) 3_666 3_666 ?
O007 K001 O006 104.85(12) 3_666 3_666 ?
O007 K001 O010 128.21(15) 3_666 3_666 ?
O007 K001 O0 150.22(14) 3_666 3_666 ?
O008 K001 O003 114.42(11) 3_666 3_666 ?
O008 K001 O006 161.11(12) 3_666 3_666 ?
O008 K001 O007 57.24(11) 3_666 3_666 ?
O008 K001 O00A 100.11(15) 3_666 3_666 ?
O008 K001 O010 130.29(15) 3_666 3_666 ?
O008 K001 O0 141.45(13) 3_666 3_666 ?
O009 K001 O003 73.21(11) . 3_666 ?
O009 K001 O004 78.17(11) . 3_666 ?
O009 K001 O006 77.69(12) . 3_666 ?
O009 K001 O007 94.59(12) . 3_666 ?
O009 K001 O008 107.72(13) . 3_666 ?
O009 K001 O00A 99.38(13) . 3_666 ?
O009 K001 O010 119.44(15) . 3_666 ?
O009 K001 O0 97.32(14) . 3_666 ?
O009 K001 N0AA 164.14(19) . . ?
O00A K001 O003 145.38(15) 3_666 3_666 ?
O00A K001 O006 96.71(14) 3_666 3_666 ?
O00A K001 O007 156.38(15) 3_666 3_666 ?
O00A K001 O010 59.21(15) 3_666 3_666 ?
O00A K001 O0 45.98(15) 3_666 3_666 ?
O010 K001 O0 25.44(15) 3_666 3_666 ?
N0AA K001 O003 92.27(18) . 3_666 ?
N0AA K001 O004 117.63(18) . 3_666 ?
N0AA K001 O006 87.98(18) . 3_666 ?
N0AA K001 O007 82.40(15) . 3_666 ?
N0AA K001 O008 83.82(17) . 3_666 ?
N0AA K001 O00A 88.93(17) . 3_666 ?
N0AA K001 O010 53.97(18) . 3_666 ?
N0AA K001 O0 78.71(16) . 3_666 ?
F00L P002 F00O 90.6(4) . . ?
F00L P002 F012 83.8(5) . . ?
F00N P002 F00L 91.5(4) . . ?
F00N P002 F00O 87.9(3) . . ?
F00N P002 F012 172.4(6) . . ?
F00U P002 F00L 87.3(4) . . ?
F00U P002 F00N 94.7(5) . . ?
F00U P002 F00O 176.7(4) . . ?
F00U P002 F012 91.1(6) . . ?
F012 P002 F00O 86.2(5) . . ?
F013 P002 F00L 173.8(6) . . ?
F013 P002 F00N 90.9(5) . . ?
F013 P002 F00O 83.8(5) . . ?
F013 P002 F00U 98.2(6) . . ?
F013 P002 F012 93.2(6) . . ?
C00B O003 K001 118.8(2) . 3_666 ?
C00B O003 C00R 116.3(4) . . ?
C00R O003 K001 114.4(3) . 3_666 ?
C00M O004 K001 112.6(3) . 3_666 ?
C00Z O004 K001 117.5(3) . 3_666 ?
C00Z O004 C00M 114.0(4) . . ?
C00K O005 C00E 120.6(4) . . ?
C00G O006 K001 114.9(3) . 3_666 ?
C00G O006 C15 115.6(5) . . ?
C15 O006 K001 121.6(3) . 3_666 ?
C00P O007 K001 106.2(3) . 3_666 ?
C00W O007 K001 111.5(3) . 3_666 ?
C00W O007 C00P 112.4(4) . . ?
C00T O008 K001 118.7(4) . 3_666 ?
C00T O008 C011 110.1(5) . . ?
C011 O008 K001 116.7(3) . 3_666 ?
C00K O009 K001 129.5(3) . . ?
C00S O00A K001 125.3(4) . 3_666 ?
C00S O00A C00X 111.4(5) . . ?
C00X O00A K001 119.0(3) . 3_666 ?
O003 C00B C00C 125.3(4) . . ?
O003 C00B C00G 115.6(4) . . ?
C00C C00B C00G 119.1(5) . . ?
C00B C00C H00C 119.3 . . ?
C00B C00C C00D 121.4(4) . . ?
C00D C00C H00C 119.3 . . ?
C00C C00D C00H 123.8(4) . . ?
C00E C00D C00C 118.4(4) . . ?
C00E C00D C00H 117.8(4) . . ?
O005 C00E C00I 115.8(4) . . ?
C00D C00E O005 121.5(4) . . ?
C00D C00E C00I 122.7(5) . . ?
C00H C00F H00F 119.6 . . ?
C00H C00F C00K 120.7(4) . . ?
C00K C00F H00F 119.6 . . ?
O006 C00G C00B 114.6(5) . . ?
O006 C00G C00I 125.1(5) . . ?
C00I C00G C00B 120.3(4) . . ?
C00D C00H H00H 119.6 . . ?
C00F C00H C00D 120.8(5) . . ?
C00F C00H H00H 119.6 . . ?
C00E C00I H00I 120.9 . . ?
C00G C00I C00E 118.2(5) . . ?
C00G C00I H00I 120.9 . . ?
O005 C00K C00F 118.5(5) . . ?
O009 C00K O005 116.0(5) . . ?
O009 C00K C00F 125.5(5) . . ?
O004 C00M H00A 109.0 . . ?
O004 C00M H00B 109.0 . . ?
O004 C00M C00X 112.8(5) . . ?
H00A C00M H00B 107.8 . . ?
C00X C00M H00A 109.0 . . ?
C00X C00M H00B 109.0 . . ?
O007 C00P H00D 109.9 . . ?
O007 C00P H00E 109.9 . . ?
O007 C00P C00T 109.0(5) . . ?
H00D C00P H00E 108.3 . . ?
C00T C00P H00D 109.9 . . ?
C00T C00P H00E 109.9 . . ?
O003 C00R H00G 110.1 . . ?
O003 C00R H00J 110.1 . . ?
O003 C00R C00W 108.2(4) . . ?
H00G C00R H00J 108.4 . . ?
C00W C00R H00G 110.1 . . ?
C00W C00R H00J 110.1 . . ?
O00A C00S H00S 124.0 . . ?
O00A C00S C00V 111.9(5) . . ?
C00V C00S H00S 124.0 . . ?
O008 C00T C00P 108.9(5) . . ?
O008 C00T H00K 109.9 . . ?
O008 C00T H00L 109.9 . . ?
C00P C00T H00K 109.9 . . ?
C00P C00T H00L 109.9 . . ?
H00K C00T H00L 108.3 . . ?
C00S C00V H00V 126.1 . . ?
C00S C00V O010 131.5(6) . . ?
O0 C00V C00S 107.7(5) . . ?
O0 C00V H00V 126.1 . . ?
O007 C00W C00R 109.1(4) . . ?
O007 C00W H00W 125.5 . . ?
C00R C00W H00W 125.5 . . ?
O00A C00X C00M 108.0(5) . . ?
O00A C00X H00M 110.1 . . ?
O00A C00X H00N 110.1 . . ?
C00M C00X H00M 110.1 . . ?
C00M C00X H00N 110.1 . . ?
H00M C00X H00N 108.4 . . ?
O004 C00Z H00O 110.1 . . ?
O004 C00Z H00P 110.1 . . ?
O004 C00Z C011 108.1(5) . . ?
H00O C00Z H00P 108.4 . . ?
C011 C00Z H00O 110.1 . . ?
C011 C00Z H00P 110.1 . . ?
C00V O010 K001 103.9(4) . 3_666 ?
C014 O010 K001 115.3(5) . 3_666 ?
C014 O010 C00V 125.4(7) . . ?
O008 C011 C00Z 106.8(6) . . ?
O008 C011 H01A 110.4 . . ?
O008 C011 H01B 110.4 . . ?
C00Z C011 H01A 110.4 . . ?
C00Z C011 H01B 110.4 . . ?
H01A C011 H01B 108.6 . . ?
O010 C014 H01C 110.2 . . ?
O010 C014 H01D 110.2 . . ?
O010 C014 C15 107.4(7) . . ?
H01C C014 H01D 108.5 . . ?
C15 C014 H01C 110.2 . . ?
C15 C014 H01D 110.2 . . ?
C00V O0 K001 109.0(5) . 3_666 ?
C00V O0 C0 103.6(6) . . ?
O0 C0 H0 124.0 . . ?
C15 C0 O0 112.0(7) . . ?
C15 C0 H0 124.0 . . ?
C1 N0AA K001 152.0(10) . . ?
N0AA C1 C0AA 172.0(14) . . ?
C1 C0AA H0AA 117.2 . . ?
C0AA C0AA C1 126(2) 3_556 . ?
C0AA C0AA H0AA 117.2 3_556 . ?
O006 C15 C014 92.5(6) . . ?
O006 C15 H15A 113.2 . . ?
O006 C15 H15B 113.2 . . ?
O006 C15 H15 123.9 . . ?
C014 C15 H15A 113.2 . . ?
C014 C15 H15B 113.2 . . ?
C0 C15 O006 112.3(7) . . ?
C0 C15 H15 123.9 . . ?
H15A C15 H15B 110.6 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
