# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2024

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

data_PB-1_a
_database_code_depnum_ccdc_archive 'CCDC 2328531'
loop_
_audit_author_name
_audit_author_address
'Sanjib Gogoi'
;CSIR NEIST
India
;
_audit_update_record             
;
2024-01-26 deposited with the CCDC.	2024-03-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H22 F4 O2'
_chemical_formula_weight         562.53

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   23.515(6)
_cell_length_b                   9.608(3)
_cell_length_c                   26.502(7)
_cell_angle_alpha                90
_cell_angle_beta                 111.154(6)
_cell_angle_gamma                90
_cell_volume                     5584(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    9948
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      24.33

_exptl_crystal_description       blocks
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_F_000             2320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    0.100
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      297(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35612
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.573
_diffrn_reflns_theta_max         24.100
_diffrn_reflns_theta_full        24.100
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             8639
_reflns_number_gt                6279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0581P)²+3.4408P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8639
_refine_ls_number_parameters     759
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.1493
_refine_ls_wR_factor_gt          0.1203
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.00230(8) -0.02964(17) 0.38913(7) 0.0556(4) Uani 1 1 d . . . . .
H2 H 0.002725 -0.035989 0.420122 0.083 Uiso 1 1 calc R U . . .
O1 O -0.08474(7) 0.11046(18) 0.40471(6) 0.0519(4) Uani 1 1 d . . . . .
O4 O 0.52873(9) 0.57319(19) 0.40272(8) 0.0671(5) Uani 1 1 d . . . . .
H4 H 0.559940 0.580879 0.429524 0.101 Uiso 1 1 calc R U . . .
O3 O 0.62203(8) 0.41547(19) 0.45749(7) 0.0627(5) Uani 1 1 d . . . . .
F1 F -0.09664(9) 0.1368(2) 0.14728(6) 0.0989(7) Uani 1 1 d . . . . .
F2 F 0.25180(8) 0.0798(2) 0.32480(8) 0.0973(6) Uani 1 1 d . . . . .
F8 F 0.29266(9) 0.0713(2) 0.49657(8) 0.0931(6) Uani 1 1 d . . . . .
F7 F 0.64330(10) -0.1401(2) 0.34176(8) 0.1062(7) Uani 1 1 d . . . . .
F4 F -0.14750(11) 0.6855(2) 0.28543(9) 0.1152(8) Uani 1 1 d . . . . .
F6 F 0.58098(10) 0.4191(3) 0.19339(8) 0.1126(7) Uani 1 1 d . . . . .
F3 F 0.26842(9) 0.4534(3) 0.61991(9) 0.1173(8) Uani 1 1 d . . . . .
C00C C -0.02378(10) 0.1210(3) 0.31333(9) 0.0440(6) Uani 1 1 d . . . . .
C00D C 0.12209(11) 0.2948(3) 0.49524(9) 0.0469(6) Uani 1 1 d . . . . .
C00E C -0.06696(11) 0.3330(3) 0.36980(9) 0.0455(6) Uani 1 1 d . . . . .
C00F C 0.06823(10) 0.2375(2) 0.45123(9) 0.0442(6) Uani 1 1 d . . . . .
C00G C 0.00125(10) 0.1152(2) 0.37453(9) 0.0435(5) Uani 1 1 d . . . . .
F5 F 0.24607(9) 0.5301(3) 0.21292(9) 0.1363(10) Uani 1 1 d . . . . .
C00I C -0.00852(11) 0.2430(3) 0.49900(10) 0.0492(6) Uani 1 1 d . . . . .
H00I H 0.019304 0.267591 0.532841 0.059 Uiso 1 1 calc R U . . .
C00J C 0.06493(11) 0.1767(3) 0.40390(9) 0.0453(6) Uani 1 1 d . . . . .
C00K C 0.00858(10) 0.2338(3) 0.45624(9) 0.0443(6) Uani 1 1 d . . . . .
C00L C -0.00596(11) 0.2233(3) 0.28517(10) 0.0526(6) Uani 1 1 d . . . . .
H00L H 0.022916 0.288855 0.304207 0.063 Uiso 1 1 calc R U . . .
C00M C 0.11495(11) 0.1527(3) 0.38371(9) 0.0476(6) Uani 1 1 d . . . . .
C00N C -0.03793(10) 0.2010(2) 0.40100(9) 0.0434(6) Uani 1 1 d . . . . .
C00O C -0.07179(11) 0.2134(3) 0.49131(9) 0.0495(6) Uani 1 1 d . . . . .
C00P C 0.46741(12) 0.3036(3) 0.42448(11) 0.0543(6) Uani 1 1 d . . . . .
C00Q C 0.41942(11) 0.2427(3) 0.44195(10) 0.0516(6) Uani 1 1 d . . . . .
C00R C 0.11781(12) 0.4188(3) 0.52060(11) 0.0578(7) Uani 1 1 d . . . . .
H00R H 0.080876 0.466391 0.509182 0.069 Uiso 1 1 calc R U . . .
C00S C 0.46199(11) 0.3749(3) 0.37869(11) 0.0531(6) Uani 1 1 d . . . . .
C00T C -0.12534(12) 0.3272(3) 0.33122(10) 0.0599(7) Uani 1 1 d . . . . .
H00T H -0.146425 0.243252 0.324296 0.072 Uiso 1 1 calc R U . . .
C00U C -0.09749(12) 0.2408(3) 0.53018(10) 0.0580(7) Uani 1 1 d . . . . .
H00U H -0.073942 0.282765 0.562614 0.070 Uiso 1 1 calc R U . . .
C00V C 0.53695(11) 0.4332(3) 0.33009(11) 0.0552(7) Uani 1 1 d . . . . .
C00W C -0.03038(13) 0.2296(3) 0.22926(11) 0.0628(7) Uani 1 1 d . . . . .
H00W H -0.018154 0.297855 0.210457 0.075 Uiso 1 1 calc R U . . .
C00X C -0.06789(12) 0.0262(3) 0.28420(10) 0.0530(6) Uani 1 1 d . . . . .
H00X H -0.080857 -0.042191 0.302451 0.064 Uiso 1 1 calc R U . . .
C00Y C -0.03653(12) 0.4591(3) 0.37893(10) 0.0559(7) Uani 1 1 d . . . . .
H00Y H 0.002635 0.464393 0.404784 0.067 Uiso 1 1 calc R U . . .
C00Z C 0.53097(12) 0.3009(3) 0.46059(11) 0.0548(7) Uani 1 1 d . . . . .
C010 C 0.58894(12) 0.2051(3) 0.40464(10) 0.0543(7) Uani 1 1 d . . . . .
C011 C 0.17750(12) 0.2253(3) 0.51331(11) 0.0622(7) Uani 1 1 d . . . . .
H011 H 0.181612 0.142156 0.496966 0.075 Uiso 1 1 calc R U . . .
C012 C 0.52406(11) 0.4330(3) 0.38221(11) 0.0535(6) Uani 1 1 d . . . . .
C013 C 0.12164(12) 0.0227(3) 0.36293(11) 0.0591(7) Uani 1 1 d . . . . .
H013 H 0.094613 -0.048510 0.362297 0.071 Uiso 1 1 calc R U . . .
C014 C 0.40509(12) 0.4126(3) 0.33422(11) 0.0562(7) Uani 1 1 d . . . . .
C015 C 0.51200(12) 0.3327(3) 0.29063(11) 0.0617(7) Uani 1 1 d . . . . .
H015 H 0.484944 0.267785 0.295257 0.074 Uiso 1 1 calc R U . . .
C016 C 0.15574(12) 0.2569(3) 0.38361(11) 0.0599(7) Uani 1 1 d . . . . .
H016 H 0.152208 0.344263 0.397321 0.072 Uiso 1 1 calc R U . . .
C017 C -0.10860(11) 0.1492(3) 0.44353(10) 0.0506(6) Uani 1 1 d . . . . .
C018 C 0.55640(13) 0.2884(3) 0.51458(12) 0.0641(7) Uani 1 1 d . . . . .
H018 H 0.532859 0.265183 0.534994 0.077 Uiso 1 1 calc R U . . .
C019 C 0.16682(13) 0.4734(3) 0.56225(12) 0.0681(8) Uani 1 1 d . . . . .
H019 H 0.163562 0.556995 0.578675 0.082 Uiso 1 1 calc R U . . .
C01A C 0.56892(11) 0.3348(3) 0.42726(10) 0.0543(6) Uani 1 1 d . . . . .
C01B C -0.06318(14) 0.5784(3) 0.35030(11) 0.0688(8) Uani 1 1 d . . . . .
H01B H -0.042220 0.662487 0.356439 0.083 Uiso 1 1 calc R U . . .
C01C C 0.62504(15) -0.0258(3) 0.36253(12) 0.0735(9) Uani 1 1 d . . . . .
C01D C -0.07297(13) 0.1325(3) 0.20257(10) 0.0637(8) Uani 1 1 d . . . . .
C01E C 0.65274(13) 0.3712(3) 0.51010(12) 0.0638(8) Uani 1 1 d . . . . .
C01F C 0.57727(12) 0.5288(3) 0.32261(13) 0.0661(8) Uani 1 1 d . . . . .
H01F H 0.594403 0.596691 0.348688 0.079 Uiso 1 1 calc R U . . .
C01G C 0.63896(13) 0.2111(3) 0.38891(11) 0.0644(7) Uani 1 1 d . . . . .
H01G H 0.660656 0.293778 0.392707 0.077 Uiso 1 1 calc R U . . .
C01H C 0.33477(13) 0.1285(3) 0.47870(12) 0.0615(7) Uani 1 1 d . . . . .
C01I C -0.15697(13) 0.2067(3) 0.52131(12) 0.0675(8) Uani 1 1 d . . . . .
H01I H -0.173343 0.225529 0.547708 0.081 Uiso 1 1 calc R U . . .
C01J C 0.55833(14) 0.0797(3) 0.39925(12) 0.0682(8) Uani 1 1 d . . . . .
H01J H 0.524973 0.073497 0.410121 0.082 Uiso 1 1 calc R U . . .
C01K C -0.16831(12) 0.1148(3) 0.43422(11) 0.0631(7) Uani 1 1 d . . . . .
H01K H -0.192126 0.072114 0.402031 0.076 Uiso 1 1 calc R U . . .
C01L C -0.09284(13) 0.0321(3) 0.22828(11) 0.0641(7) Uani 1 1 d . . . . .
H01L H -0.122530 -0.031313 0.208771 0.077 Uiso 1 1 calc R U . . .
C01M C 0.71438(14) 0.3994(3) 0.53270(14) 0.0790(9) Uani 1 1 d . . . . .
H01M H 0.735002 0.436096 0.511684 0.095 Uiso 1 1 calc R U . . .
C01N C 0.62140(14) 0.3118(3) 0.54031(12) 0.0665(8) Uani 1 1 d . . . . .
C01O C 0.39860(14) 0.5442(3) 0.31084(12) 0.0687(8) Uani 1 1 d . . . . .
H01O H 0.430935 0.606641 0.322799 0.082 Uiso 1 1 calc R U . . .
C01P C 0.57631(15) -0.0373(3) 0.37797(13) 0.0764(9) Uani 1 1 d . . . . .
H01P H 0.555439 -0.121061 0.374437 0.092 Uiso 1 1 calc R U . . .
C01Q C 0.65698(14) 0.0949(4) 0.36754(12) 0.0733(9) Uani 1 1 d . . . . .
H01Q H 0.690452 0.099219 0.356769 0.088 Uiso 1 1 calc R U . . .
C01R C 0.35626(13) 0.3209(4) 0.31474(12) 0.0721(8) Uani 1 1 d . . . . .
H01R H 0.359634 0.232095 0.329489 0.087 Uiso 1 1 calc R U . . .
C01S C 0.16769(14) -0.0018(3) 0.34330(12) 0.0710(8) Uani 1 1 d . . . . .
H01S H 0.172169 -0.088657 0.329729 0.085 Uiso 1 1 calc R U . . .
C01T C 0.59239(14) 0.5243(4) 0.27669(15) 0.0792(9) Uani 1 1 d . . . . .
H01T H 0.619528 0.588269 0.271615 0.095 Uiso 1 1 calc R U . . .
C01U C 0.20635(13) 0.1044(4) 0.34430(11) 0.0675(8) Uani 1 1 d . . . . .
C01V C 0.21983(14) 0.4012(4) 0.57844(12) 0.0734(9) Uani 1 1 d . . . . .
C01W C 0.52660(14) 0.3272(3) 0.24462(12) 0.0713(8) Uani 1 1 d . . . . .
H01W H 0.509718 0.259801 0.218271 0.086 Uiso 1 1 calc R U . . .
C01X C 0.20148(13) 0.2333(4) 0.36353(12) 0.0703(8) Uani 1 1 d . . . . .
H01X H 0.228368 0.303912 0.363155 0.084 Uiso 1 1 calc R U . . .
C01Y C -0.19240(13) 0.1449(3) 0.47362(12) 0.0693(8) Uani 1 1 d . . . . .
H01Y H -0.232836 0.123135 0.467695 0.083 Uiso 1 1 calc R U . . .
C01Z C -0.15268(14) 0.4462(4) 0.30274(12) 0.0739(9) Uani 1 1 d . . . . .
H01Z H -0.192017 0.442579 0.277098 0.089 Uiso 1 1 calc R U . . .
C020 C 0.56629(15) 0.4232(4) 0.23896(13) 0.0766(9) Uani 1 1 d . . . . .
C021 C 0.34526(16) 0.5838(4) 0.27032(13) 0.0834(10) Uani 1 1 d . . . . .
H021 H 0.341151 0.672154 0.255080 0.100 Uiso 1 1 calc R U . . .
C022 C 0.22673(13) 0.2784(4) 0.55543(13) 0.0787(9) Uani 1 1 d . . . . .
H022 H 0.263779 0.231334 0.567817 0.094 Uiso 1 1 calc R U . . .
C023 C -0.12072(16) 0.5684(3) 0.31312(12) 0.0748(9) Uani 1 1 d . . . . .
C024 C 0.65366(17) 0.2853(4) 0.59518(13) 0.0863(10) Uani 1 1 d . . . . .
H024 H 0.633604 0.246566 0.616300 0.104 Uiso 1 1 calc R U . . .
C025 C 0.30310(15) 0.3594(4) 0.27405(13) 0.0900(11) Uani 1 1 d . . . . .
H025 H 0.270693 0.297378 0.260977 0.108 Uiso 1 1 calc R U . . .
C026 C 0.29891(15) 0.4906(5) 0.25325(13) 0.0893(11) Uani 1 1 d . . . . .
C027 C 0.74505(17) 0.3722(4) 0.58714(16) 0.0969(12) Uani 1 1 d . . . . .
H027 H 0.786450 0.391993 0.602838 0.116 Uiso 1 1 calc R U . . .
C028 C 0.71495(19) 0.3162(5) 0.61819(16) 0.1036(13) Uani 1 1 d . . . . .
H028 H 0.735918 0.299100 0.654768 0.124 Uiso 1 1 calc R U . . .
C029 C 0.38007(18) 0.3214(3) 0.45448(19) 0.1093(15) Uani 1 1 d . . . . .
H029 H 0.381114 0.417378 0.450430 0.131 Uiso 1 1 calc R U . . .
C02A C 0.33771(19) 0.2647(4) 0.4733(2) 0.1190(16) Uani 1 1 d . . . . .
H02A H 0.311076 0.322575 0.482282 0.143 Uiso 1 1 calc R U . . .
C02B C 0.3725(3) 0.0477(4) 0.4669(2) 0.146(2) Uani 1 1 d . . . . .
H02B H 0.370383 -0.048199 0.470688 0.175 Uiso 1 1 calc R U . . .
C02C C 0.4156(2) 0.1040(4) 0.4489(2) 0.152(2) Uani 1 1 d . . . . .
H02C H 0.442742 0.044981 0.441223 0.182 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O2 C00G 1.442(3) . ?
O1 C017 1.389(3) . ?
O1 C00N 1.434(3) . ?
O4 C012 1.442(3) . ?
O3 C01E 1.386(3) . ?
O3 C01A 1.442(3) . ?
F1 C01D 1.367(3) . ?
F2 C01U 1.365(3) . ?
F8 C01H 1.358(3) . ?
F7 C01C 1.365(3) . ?
F4 C023 1.367(3) . ?
F6 C020 1.371(3) . ?
F3 C01V 1.364(3) . ?
C00C C00X 1.387(3) . ?
C00C C00L 1.387(3) . ?
C00C C00G 1.514(3) . ?
C00D C011 1.387(3) . ?
C00D C00R 1.390(3) . ?
C00D C00F 1.484(3) . ?
C00E C00Y 1.384(4) . ?
C00E C00T 1.386(3) . ?
C00E C00N 1.533(3) . ?
C00F C00J 1.360(3) . ?
C00F C00K 1.456(3) . ?
C00G C00J 1.535(3) . ?
C00G C00N 1.577(3) . ?
F5 C026 1.368(4) . ?
C00I C00K 1.335(3) . ?
C00I C00O 1.455(3) . ?
C00J C00M 1.475(3) . ?
C00K C00N 1.511(3) . ?
C00L C00W 1.384(3) . ?
C00M C016 1.387(4) . ?
C00M C013 1.396(4) . ?
C00O C017 1.394(3) . ?
C00O C00U 1.394(3) . ?
C00P C00S 1.359(4) . ?
C00P C00Z 1.455(4) . ?
C00P C00Q 1.486(4) . ?
C00Q C029 1.326(4) . ?
C00Q C02C 1.353(4) . ?
C00R C019 1.380(4) . ?
C00S C014 1.474(4) . ?
C00S C012 1.534(4) . ?
C00T C01Z 1.393(4) . ?
C00U C01I 1.371(4) . ?
C00V C01F 1.384(4) . ?
C00V C015 1.388(4) . ?
C00V C012 1.517(4) . ?
C00W C01D 1.365(4) . ?
C00X C01L 1.384(4) . ?
C00Y C01B 1.392(4) . ?
C00Z C018 1.342(4) . ?
C00Z C01A 1.501(4) . ?
C010 C01G 1.384(4) . ?
C010 C01J 1.384(4) . ?
C010 C01A 1.529(4) . ?
C011 C022 1.383(4) . ?
C012 C01A 1.587(4) . ?
C013 C01S 1.380(4) . ?
C014 C01R 1.390(4) . ?
C014 C01O 1.391(4) . ?
C015 C01W 1.382(4) . ?
C016 C01X 1.380(4) . ?
C017 C01K 1.375(4) . ?
C018 C01N 1.449(4) . ?
C019 C01V 1.354(4) . ?
C01B C023 1.360(4) . ?
C01C C01P 1.353(5) . ?
C01C C01Q 1.361(5) . ?
C01D C01L 1.358(4) . ?
C01E C01M 1.381(4) . ?
C01E C01N 1.391(4) . ?
C01F C01T 1.386(4) . ?
C01G C01Q 1.386(4) . ?
C01H C02B 1.298(4) . ?
C01H C02A 1.321(4) . ?
C01I C01Y 1.373(4) . ?
C01J C01P 1.389(4) . ?
C01K C01Y 1.386(4) . ?
C01M C027 1.385(5) . ?
C01N C024 1.399(4) . ?
C01O C021 1.378(4) . ?
C01R C025 1.375(4) . ?
C01S C01U 1.360(4) . ?
C01T C020 1.370(5) . ?
C01U C01X 1.359(4) . ?
C01V C022 1.364(4) . ?
C01W C020 1.358(4) . ?
C01Z C023 1.367(5) . ?
C021 C026 1.356(5) . ?
C024 C028 1.379(5) . ?
C025 C026 1.365(5) . ?
C027 C028 1.374(6) . ?
C029 C02A 1.377(5) . ?
C02B C02C 1.378(5) . ?

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
C017 O1 C00N 114.43(18) . . ?
C01E O3 C01A 115.2(2) . . ?
C00X C00C C00L 118.4(2) . . ?
C00X C00C C00G 119.7(2) . . ?
C00L C00C C00G 121.8(2) . . ?
C011 C00D C00R 118.0(2) . . ?
C011 C00D C00F 121.5(2) . . ?
C00R C00D C00F 120.5(2) . . ?
C00Y C00E C00T 118.4(2) . . ?
C00Y C00E C00N 121.9(2) . . ?
C00T C00E C00N 119.7(2) . . ?
C00J C00F C00K 109.7(2) . . ?
C00J C00F C00D 129.2(2) . . ?
C00K C00F C00D 121.0(2) . . ?
O2 C00G C00C 106.57(18) . . ?
O2 C00G C00J 108.44(19) . . ?
C00C C00G C00J 117.40(19) . . ?
O2 C00G C00N 109.94(18) . . ?
C00C C00G C00N 113.19(18) . . ?
C00J C00G C00N 101.13(18) . . ?
C00K C00I C00O 118.3(2) . . ?
C00F C00J C00M 127.9(2) . . ?
C00F C00J C00G 110.7(2) . . ?
C00M C00J C00G 121.0(2) . . ?
C00I C00K C00F 132.1(2) . . ?
C00I C00K C00N 120.1(2) . . ?
C00F C00K C00N 107.52(19) . . ?
C00W C00L C00C 121.2(2) . . ?
C016 C00M C013 117.9(2) . . ?
C016 C00M C00J 122.0(2) . . ?
C013 C00M C00J 120.1(2) . . ?
O1 C00N C00K 111.41(18) . . ?
O1 C00N C00E 109.59(18) . . ?
C00K C00N C00E 112.08(19) . . ?
O1 C00N C00G 107.44(18) . . ?
C00K C00N C00G 101.84(18) . . ?
C00E C00N C00G 114.23(18) . . ?
C017 C00O C00U 117.5(2) . . ?
C017 C00O C00I 118.8(2) . . ?
C00U C00O C00I 123.6(2) . . ?
C00S C00P C00Z 109.8(2) . . ?
C00S C00P C00Q 129.8(2) . . ?
C00Z C00P C00Q 120.2(2) . . ?
C029 C00Q C02C 116.1(3) . . ?
C029 C00Q C00P 122.1(3) . . ?
C02C C00Q C00P 121.7(3) . . ?
C019 C00R C00D 121.8(3) . . ?
C00P C00S C014 127.1(2) . . ?
C00P C00S C012 110.4(2) . . ?
C014 C00S C012 121.9(2) . . ?
C00E C00T C01Z 120.5(3) . . ?
C01I C00U C00O 121.0(3) . . ?
C01F C00V C015 118.6(3) . . ?
C01F C00V C012 120.2(3) . . ?
C015 C00V C012 121.0(2) . . ?
C01D C00W C00L 118.0(3) . . ?
C01L C00X C00C 120.8(2) . . ?
C00E C00Y C01B 121.5(3) . . ?
C018 C00Z C00P 131.2(3) . . ?
C018 C00Z C01A 121.1(2) . . ?
C00P C00Z C01A 107.3(2) . . ?
C01G C010 C01J 118.2(3) . . ?
C01G C010 C01A 120.0(2) . . ?
C01J C010 C01A 121.9(2) . . ?
C022 C011 C00D 120.6(3) . . ?
O4 C012 C00V 109.2(2) . . ?
O4 C012 C00S 107.7(2) . . ?
C00V C012 C00S 116.3(2) . . ?
O4 C012 C01A 109.4(2) . . ?
C00V C012 C01A 112.9(2) . . ?
C00S C012 C01A 100.9(2) . . ?
C01S C013 C00M 121.1(3) . . ?
C01R C014 C01O 117.8(3) . . ?
C01R C014 C00S 122.0(3) . . ?
C01O C014 C00S 120.1(3) . . ?
C01W C015 C00V 121.2(3) . . ?
C01X C016 C00M 121.2(3) . . ?
C01K C017 O1 117.5(2) . . ?
C01K C017 C00O 121.9(2) . . ?
O1 C017 C00O 120.5(2) . . ?
C00Z C018 C01N 118.4(3) . . ?
C01V C019 C00R 117.8(3) . . ?
O3 C01A C00Z 111.7(2) . . ?
O3 C01A C010 109.2(2) . . ?
C00Z C01A C010 112.8(2) . . ?
O3 C01A C012 107.8(2) . . ?
C00Z C01A C012 101.3(2) . . ?
C010 C01A C012 113.9(2) . . ?
C023 C01B C00Y 118.1(3) . . ?
C01P C01C C01Q 122.5(3) . . ?
C01P C01C F7 118.7(3) . . ?
C01Q C01C F7 118.8(3) . . ?
C01L C01D C00W 123.1(2) . . ?
C01L C01D F1 118.6(3) . . ?
C00W C01D F1 118.3(3) . . ?
C01M C01E O3 117.4(3) . . ?
C01M C01E C01N 121.5(3) . . ?
O3 C01E C01N 120.9(3) . . ?
C00V C01F C01T 120.7(3) . . ?
C010 C01G C01Q 120.5(3) . . ?
C02B C01H C02A 120.0(3) . . ?
C02B C01H F8 119.3(3) . . ?
C02A C01H F8 120.8(3) . . ?
C00U C01I C01Y 120.2(3) . . ?
C010 C01J C01P 121.5(3) . . ?
C017 C01K C01Y 118.9(3) . . ?
C01D C01L C00X 118.5(3) . . ?
C01E C01M C027 119.0(4) . . ?
C01E C01N C024 118.1(3) . . ?
C01E C01N C018 118.7(3) . . ?
C024 C01N C018 123.0(3) . . ?
C021 C01O C014 121.4(3) . . ?
C01C C01P C01J 118.2(3) . . ?
C01C C01Q C01G 119.1(3) . . ?
C025 C01R C014 121.1(3) . . ?
C01U C01S C013 118.3(3) . . ?
C020 C01T C01F 118.2(3) . . ?
C01X C01U C01S 123.0(3) . . ?
C01X C01U F2 118.9(3) . . ?
C01S C01U F2 118.2(3) . . ?
C019 C01V F3 118.3(3) . . ?
C019 C01V C022 123.1(3) . . ?
F3 C01V C022 118.6(3) . . ?
C020 C01W C015 118.1(3) . . ?
C01U C01X C016 118.5(3) . . ?
C01I C01Y C01K 120.4(3) . . ?
C023 C01Z C00T 118.9(3) . . ?
C01W C020 C01T 123.1(3) . . ?
C01W C020 F6 118.6(3) . . ?
C01T C020 F6 118.3(3) . . ?
C026 C021 C01O 118.2(3) . . ?
C01V C022 C011 118.7(3) . . ?
C01B C023 F4 118.4(3) . . ?
C01B C023 C01Z 122.5(3) . . ?
F4 C023 C01Z 119.1(3) . . ?
C028 C024 C01N 120.6(4) . . ?
C026 C025 C01R 118.5(3) . . ?
C021 C026 C025 122.9(3) . . ?
C021 C026 F5 118.1(4) . . ?
C025 C026 F5 119.0(4) . . ?
C028 C027 C01M 120.7(4) . . ?
C027 C028 C024 120.1(4) . . ?
C00Q C029 C02A 121.8(3) . . ?
C01H C02A C029 120.2(3) . . ?
C01H C02B C02C 120.0(3) . . ?
C00Q C02C C02B 121.8(3) . . ?

_refine_diff_density_max         0.331
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.036



