# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 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. 
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data_f1
_database_code_depnum_ccdc_archive 'CCDC 2365211'
loop_
_audit_author_name
_audit_author_address
'Samim Sohel Rana'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C F3 O3 S), 2(C27 H18 N O)'
_chemical_formula_sum            'C56 H36 F6 N2 O8 S2'
_chemical_formula_weight         1042.99
_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'
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'
S S 0.1246 0.1234 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.064(9)
_cell_length_b                   17.31(3)
_cell_length_c                   18.08(3)
_cell_angle_alpha                105.90(6)
_cell_angle_beta                 96.56(4)
_cell_angle_gamma                94.52(3)
_cell_volume                     2395(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2177
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      21.22
_cell_measurement_theta_min      2.38
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.195
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1204 before and 0.0878 after correction.
The Ratio of minimum to maximum transmission is 0.8383.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1257
_diffrn_reflns_av_unetI/netI     0.1547
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            27176
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.258
_diffrn_reflns_theta_min         2.367
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4887
_reflns_number_total             9594
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         9594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1487
_refine_ls_R_factor_gt           0.0697
_refine_ls_restrained_S_all      0.997
_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)+(0.0441P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1753
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C33(H33), C7(H7), C8(H8), C15(H15), C6(H6), C13(H13), C17(H17), C9(H9),
 C34(H34), C54(H54), C48(H48), C21(H21), C36(H36), C35(H35), C14(H14), C44(H44),
  C42(H42), C50(H50), C11(H11), C18(H18), C39(H39), C20(H20), C52(H52),
 C51(H51), C45(H45), C53(H53), C12(H12), C23(H23), C19(H19), C47(H47), C41(H41),
  C40(H40), C46(H46), C26(H26), C25(H25), C24(H24)
;
_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
S2 S -0.12343(12) 0.21787(7) 0.19672(7) 0.0361(3) Uani 1 1 d . . . . .
S1 S 0.35529(12) 0.26488(7) 0.61772(6) 0.0370(3) Uani 1 1 d . . . . .
F2 F 0.2175(3) 0.39088(15) 0.59094(14) 0.0473(7) Uani 1 1 d . . . . .
F3 F 0.4443(3) 0.36710(16) 0.53988(14) 0.0517(7) Uani 1 1 d . . . . .
F1 F 0.2123(3) 0.28991(16) 0.48803(14) 0.0514(7) Uani 1 1 d . . . . .
O2 O 0.3275(3) 0.08655(16) 0.17217(15) 0.0321(7) Uani 1 1 d . . . . .
F5 F 0.0733(3) 0.35399(15) 0.21887(16) 0.0549(8) Uani 1 1 d . . . . .
O1 O 0.8229(3) 0.12094(16) 0.58793(15) 0.0325(7) Uani 1 1 d . . . . .
F4 F 0.0371(3) 0.32301(18) 0.32349(16) 0.0687(9) Uani 1 1 d . . . . .
F6 F -0.1605(3) 0.37082(16) 0.26446(19) 0.0727(9) Uani 1 1 d . . . . .
O3 O 0.4780(3) 0.21839(18) 0.57872(17) 0.0467(8) Uani 1 1 d . . . . .
O4 O 0.4187(3) 0.32224(18) 0.69245(16) 0.0485(8) Uani 1 1 d . . . . .
N2 N 0.3938(3) 0.21347(19) 0.24934(17) 0.0253(7) Uani 1 1 d . . . . .
O8 O -0.2502(3) 0.19792(18) 0.24093(19) 0.0524(9) Uani 1 1 d . . . . .
O5 O 0.1951(3) 0.21882(19) 0.61331(18) 0.0521(9) Uani 1 1 d . . . . .
N1 N 0.8358(3) 0.2241(2) 0.53638(18) 0.0272(8) Uani 1 1 d . . . . .
O6 O 0.0203(3) 0.17336(18) 0.19762(19) 0.0510(9) Uani 1 1 d . . . . .
O7 O -0.1867(4) 0.2272(2) 0.12220(18) 0.0667(11) Uani 1 1 d . . . . .
C2 C 0.8489(4) 0.2563(2) 0.6782(2) 0.0240(9) Uani 1 1 d . . . . .
C32 C 0.4301(4) 0.2975(2) 0.2651(2) 0.0255(9) Uani 1 1 d . . . . .
C49 C 0.4086(4) 0.3059(2) 0.0533(2) 0.0286(9) Uani 1 1 d . . . . .
C16 C 0.8559(5) 0.2229(2) 0.7463(2) 0.0299(9) Uani 1 1 d . . . . .
C3 C 0.8642(4) 0.3371(2) 0.6837(2) 0.0239(9) Uani 1 1 d . . . . .
C28 C 0.3583(4) 0.1646(2) 0.1749(2) 0.0272(9) Uani 1 1 d . . . . .
C1 C 0.8324(4) 0.2021(2) 0.6030(2) 0.0266(9) Uani 1 1 d . . . . .
C29 C 0.3625(4) 0.1910(2) 0.1087(2) 0.0262(9) Uani 1 1 d . . . . .
C30 C 0.4029(4) 0.2733(2) 0.1215(2) 0.0277(9) Uani 1 1 d . . . . .
C33 C 0.4534(4) 0.3498(2) 0.3404(2) 0.0304(10) Uani 1 1 d . . . . .
H33 H 0.4468 0.3289 0.3835 0.037 Uiso 1 1 calc R . . . .
C7 C 0.8256(4) 0.4127(3) 0.4783(2) 0.0327(10) Uani 1 1 d . . . . .
H7 H 0.8186 0.4303 0.4327 0.039 Uiso 1 1 calc R . . . .
C8 C 0.8384(4) 0.4695(3) 0.5504(2) 0.0358(11) Uani 1 1 d . . . . .
H8 H 0.8381 0.5251 0.5534 0.043 Uiso 1 1 calc R . . . .
C10 C 0.9051(4) 0.3995(2) 0.7608(2) 0.0269(9) Uani 1 1 d . . . . .
C15 C 0.7852(5) 0.4266(2) 0.8089(2) 0.0324(10) Uani 1 1 d . . . . .
H15 H 0.6713 0.4037 0.7933 0.039 Uiso 1 1 calc R . . . .
C4 C 0.8503(4) 0.3634(2) 0.6137(2) 0.0279(9) Uani 1 1 d . . . . .
C5 C 0.8363(4) 0.3065(2) 0.5398(2) 0.0276(9) Uani 1 1 d . . . . .
C6 C 0.8230(4) 0.3315(2) 0.4715(2) 0.0305(10) Uani 1 1 d . . . . .
H6 H 0.8125 0.2931 0.4218 0.037 Uiso 1 1 calc R . . . .
C37 C 0.3890(4) 0.1619(2) 0.2986(2) 0.0284(9) Uani 1 1 d . . . . .
C43 C 0.3389(5) 0.1294(2) 0.0310(2) 0.0316(10) Uani 1 1 d . . . . .
C13 C 0.9944(5) 0.5202(2) 0.9035(2) 0.0374(11) Uani 1 1 d . . . . .
H13 H 1.0250 0.5611 0.9516 0.045 Uiso 1 1 calc R . . . .
C38 C 0.3454(5) 0.0844(3) 0.2490(2) 0.0347(10) Uani 1 1 d . . . . .
C31 C 0.4363(4) 0.3274(2) 0.1992(2) 0.0287(9) Uani 1 1 d . . . . .
C17 C 1.0020(5) 0.1929(3) 0.7716(2) 0.0388(11) Uani 1 1 d . . . . .
H17 H 1.0946 0.1907 0.7432 0.047 Uiso 1 1 calc R . . . .
C9 C 0.8514(4) 0.4461(2) 0.6174(2) 0.0321(10) Uani 1 1 d . . . . .
H9 H 0.8611 0.4857 0.6664 0.038 Uiso 1 1 calc R . . . .
C22 C 0.8326(4) 0.1524(3) 0.4740(2) 0.0320(10) Uani 1 1 d . . . . .
C34 C 0.4862(4) 0.4326(3) 0.3519(2) 0.0350(10) Uani 1 1 d . . . . .
H34 H 0.5037 0.4681 0.4032 0.042 Uiso 1 1 calc R . . . .
C54 C 0.5614(5) 0.3333(2) 0.0342(2) 0.0370(11) Uani 1 1 d . . . . .
H54 H 0.6640 0.3314 0.0649 0.044 Uiso 1 1 calc R . . . .
C48 C 0.4750(5) 0.1144(3) -0.0093(2) 0.0403(11) Uani 1 1 d . . . . .
H48 H 0.5805 0.1458 0.0114 0.048 Uiso 1 1 calc R . . . .
C21 C 0.7214(5) 0.2253(2) 0.7887(2) 0.0397(11) Uani 1 1 d . . . . .
H21 H 0.6211 0.2448 0.7721 0.048 Uiso 1 1 calc R . . . .
C36 C 0.4685(4) 0.4121(2) 0.2146(2) 0.0323(10) Uani 1 1 d . . . . .
H36 H 0.4728 0.4342 0.1721 0.039 Uiso 1 1 calc R . . . .
C35 C 0.4938(4) 0.4642(3) 0.2890(2) 0.0347(10) Uani 1 1 d . . . . .
H35 H 0.5162 0.5208 0.2973 0.042 Uiso 1 1 calc R . . . .
C14 C 0.8294(5) 0.4864(3) 0.8790(2) 0.0384(11) Uani 1 1 d . . . . .
H14 H 0.7454 0.5043 0.9104 0.046 Uiso 1 1 calc R . . . .
C44 C 0.1850(5) 0.0820(3) 0.0001(2) 0.0401(11) Uani 1 1 d . . . . .
H44 H 0.0909 0.0908 0.0272 0.048 Uiso 1 1 calc R . . . .
C42 C 0.4212(4) 0.1735(3) 0.3788(2) 0.0338(10) Uani 1 1 d . . . . .
H42 H 0.4516 0.2258 0.4144 0.041 Uiso 1 1 calc R . . . .
C50 C 0.2595(5) 0.3108(3) 0.0085(2) 0.0398(11) Uani 1 1 d . . . . .
H50 H 0.1550 0.2929 0.0212 0.048 Uiso 1 1 calc R . . . .
C11 C 1.0721(5) 0.4337(3) 0.7856(2) 0.0395(11) Uani 1 1 d . . . . .
H11 H 1.1565 0.4165 0.7542 0.047 Uiso 1 1 calc R . . . .
C18 C 1.0123(5) 0.1667(3) 0.8374(3) 0.0488(13) Uani 1 1 d . . . . .
H18 H 1.1114 0.1462 0.8540 0.059 Uiso 1 1 calc R . . . .
C56 C 0.3047(5) 0.3313(3) 0.5566(3) 0.0399(11) Uani 1 1 d . . . . .
C39 C 0.3297(5) 0.0153(3) 0.2729(3) 0.0465(12) Uani 1 1 d . . . . .
H39 H 0.2987 -0.0368 0.2372 0.056 Uiso 1 1 calc R . . . .
C20 C 0.7334(6) 0.1991(3) 0.8553(3) 0.0478(12) Uani 1 1 d . . . . .
H20 H 0.6415 0.2013 0.8841 0.057 Uiso 1 1 calc R . . . .
C52 C 0.4138(6) 0.3680(3) -0.0737(3) 0.0487(12) Uani 1 1 d . . . . .
H52 H 0.4153 0.3893 -0.1168 0.058 Uiso 1 1 calc R . . . .
C27 C 0.8209(5) 0.0893(3) 0.5077(2) 0.0350(10) Uani 1 1 d . . . . .
C51 C 0.2626(6) 0.3416(3) -0.0545(3) 0.0470(12) Uani 1 1 d . . . . .
H51 H 0.1601 0.3445 -0.0847 0.056 Uiso 1 1 calc R . . . .
C45 C 0.1693(6) 0.0214(3) -0.0709(3) 0.0471(12) Uani 1 1 d . . . . .
H45 H 0.0640 -0.0100 -0.0921 0.057 Uiso 1 1 calc R . . . .
C53 C 0.5630(5) 0.3633(3) -0.0297(3) 0.0480(12) Uani 1 1 d . . . . .
H53 H 0.6671 0.3807 -0.0432 0.058 Uiso 1 1 calc R . . . .
C12 C 1.1142(5) 0.4930(3) 0.8564(3) 0.0458(12) Uani 1 1 d . . . . .
H12 H 1.2281 0.5155 0.8728 0.055 Uiso 1 1 calc R . . . .
C23 C 0.8445(5) 0.1353(3) 0.3946(2) 0.0453(12) Uani 1 1 d . . . . .
H23 H 0.8573 0.1771 0.3702 0.054 Uiso 1 1 calc R . . . .
C19 C 0.8772(6) 0.1702(3) 0.8795(3) 0.0503(13) Uani 1 1 d . . . . .
H19 H 0.8847 0.1526 0.9250 0.060 Uiso 1 1 calc R . . . .
C47 C 0.4597(6) 0.0543(3) -0.0794(3) 0.0490(12) Uani 1 1 d . . . . .
H47 H 0.5542 0.0454 -0.1062 0.059 Uiso 1 1 calc R . . . .
C55 C -0.0408(5) 0.3211(3) 0.2522(3) 0.0433(12) Uani 1 1 d . . . . .
C41 C 0.4063(5) 0.1043(3) 0.4036(3) 0.0456(12) Uani 1 1 d . . . . .
H41 H 0.4269 0.1097 0.4577 0.055 Uiso 1 1 calc R . . . .
C40 C 0.3620(6) 0.0269(3) 0.3518(3) 0.0510(13) Uani 1 1 d . . . . .
H40 H 0.3541 -0.0186 0.3715 0.061 Uiso 1 1 calc R . . . .
C46 C 0.3074(6) 0.0071(3) -0.1105(3) 0.0516(13) Uani 1 1 d . . . . .
H46 H 0.2973 -0.0344 -0.1582 0.062 Uiso 1 1 calc R . . . .
C26 C 0.8097(5) 0.0084(3) 0.4671(3) 0.0454(12) Uani 1 1 d . . . . .
H26 H 0.7976 -0.0334 0.4916 0.055 Uiso 1 1 calc R . . . .
C25 C 0.8175(6) -0.0078(3) 0.3879(3) 0.0553(13) Uani 1 1 d . . . . .
H25 H 0.8093 -0.0623 0.3568 0.066 Uiso 1 1 calc R . . . .
C24 C 0.8368(6) 0.0544(3) 0.3533(3) 0.0551(13) Uani 1 1 d . . . . .
H24 H 0.8451 0.0410 0.2993 0.066 Uiso 1 1 calc R . . . .


_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
S2 O8 1.444(3) . ?
S2 O6 1.442(3) . ?
S2 O7 1.441(4) . ?
S2 C55 1.822(5) . ?
S1 O3 1.448(3) . ?
S1 O4 1.449(4) . ?
S1 O5 1.446(3) . ?
S1 C56 1.838(5) . ?
F2 C56 1.344(5) . ?
F3 C56 1.347(4) . ?
F1 C56 1.350(5) . ?
O2 C28 1.341(5) . ?
O2 C38 1.392(5) . ?
F5 C55 1.328(5) . ?
O1 C1 1.350(5) . ?
O1 C27 1.400(5) . ?
F4 C55 1.359(5) . ?
F6 C55 1.341(5) . ?
N2 C32 1.404(5) . ?
N2 C28 1.364(5) . ?
N2 C37 1.425(5) . ?
N1 C1 1.361(5) . ?
N1 C5 1.409(5) . ?
N1 C22 1.427(5) . ?
C2 C16 1.496(5) . ?
C2 C3 1.370(5) . ?
C2 C1 1.410(6) . ?
C32 C33 1.395(5) . ?
C32 C31 1.426(5) . ?
C49 C30 1.495(5) . ?
C49 C54 1.399(5) . ?
C49 C50 1.392(5) . ?
C16 C17 1.403(5) . ?
C16 C21 1.395(5) . ?
C3 C10 1.493(6) . ?
C3 C4 1.453(5) . ?
C28 C29 1.396(5) . ?
C29 C30 1.386(5) . ?
C29 C43 1.493(6) . ?
C30 C31 1.441(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.388(6) . ?
C7 C6 1.375(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.375(5) . ?
C10 C15 1.397(5) . ?
C10 C11 1.399(5) . ?
C15 H15 0.9500 . ?
C15 C14 1.388(6) . ?
C4 C5 1.412(6) . ?
C4 C9 1.415(5) . ?
C5 C6 1.414(5) . ?
C6 H6 0.9500 . ?
C37 C38 1.386(6) . ?
C37 C42 1.398(6) . ?
C43 C48 1.389(6) . ?
C43 C44 1.399(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.382(5) . ?
C13 C12 1.386(6) . ?
C38 C39 1.380(6) . ?
C31 C36 1.413(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(6) . ?
C9 H9 0.9500 . ?
C22 C27 1.392(6) . ?
C22 C23 1.399(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(6) . ?
C54 H54 0.9500 . ?
C54 C53 1.392(6) . ?
C48 H48 0.9500 . ?
C48 C47 1.386(6) . ?
C21 H21 0.9500 . ?
C21 C20 1.394(6) . ?
C36 H36 0.9500 . ?
C36 C35 1.380(6) . ?
C35 H35 0.9500 . ?
C14 H14 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.402(6) . ?
C42 H42 0.9500 . ?
C42 C41 1.392(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.385(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.395(6) . ?
C39 H39 0.9500 . ?
C39 C40 1.375(6) . ?
C20 H20 0.9500 . ?
C20 C19 1.371(6) . ?
C52 H52 0.9500 . ?
C52 C51 1.383(6) . ?
C52 C53 1.385(6) . ?
C27 C26 1.383(6) . ?
C51 H51 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.393(6) . ?
C53 H53 0.9500 . ?
C12 H12 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.388(6) . ?
C19 H19 0.9500 . ?
C47 H47 0.9500 . ?
C47 C46 1.387(6) . ?
C41 H41 0.9500 . ?
C41 C40 1.399(6) . ?
C40 H40 0.9500 . ?
C46 H46 0.9500 . ?
C26 H26 0.9500 . ?
C26 C25 1.391(6) . ?
C25 H25 0.9500 . ?
C25 C24 1.393(6) . ?
C24 H24 0.9500 . ?

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
O8 S2 C55 102.6(2) . . ?
O6 S2 O8 114.7(2) . . ?
O6 S2 C55 104.1(2) . . ?
O7 S2 O8 115.2(2) . . ?
O7 S2 O6 115.3(2) . . ?
O7 S2 C55 102.4(2) . . ?
O3 S1 O4 115.76(19) . . ?
O3 S1 C56 102.9(2) . . ?
O4 S1 C56 102.4(2) . . ?
O5 S1 O3 114.5(2) . . ?
O5 S1 O4 115.6(2) . . ?
O5 S1 C56 102.91(18) . . ?
C28 O2 C38 106.0(3) . . ?
C1 O1 C27 106.8(3) . . ?
C32 N2 C37 132.3(3) . . ?
C28 N2 C32 121.1(3) . . ?
C28 N2 C37 106.6(3) . . ?
C1 N1 C5 119.0(3) . . ?
C1 N1 C22 107.9(3) . . ?
C5 N1 C22 133.1(3) . . ?
C3 C2 C16 124.3(4) . . ?
C3 C2 C1 116.9(3) . . ?
C1 C2 C16 118.7(4) . . ?
N2 C32 C31 116.2(4) . . ?
C33 C32 N2 122.4(3) . . ?
C33 C32 C31 121.4(4) . . ?
C54 C49 C30 121.1(3) . . ?
C50 C49 C30 119.8(3) . . ?
C50 C49 C54 119.1(4) . . ?
C17 C16 C2 120.5(3) . . ?
C21 C16 C2 120.7(4) . . ?
C21 C16 C17 118.8(4) . . ?
C2 C3 C10 121.1(3) . . ?
C2 C3 C4 120.0(4) . . ?
C4 C3 C10 118.8(4) . . ?
O2 C28 N2 111.9(3) . . ?
O2 C28 C29 123.2(4) . . ?
N2 C28 C29 124.7(4) . . ?
O1 C1 N1 110.7(3) . . ?
O1 C1 C2 124.2(3) . . ?
N1 C1 C2 125.0(4) . . ?
C28 C29 C43 118.7(4) . . ?
C30 C29 C28 116.1(4) . . ?
C30 C29 C43 124.9(3) . . ?
C29 C30 C49 119.0(4) . . ?
C29 C30 C31 121.0(4) . . ?
C31 C30 C49 120.0(4) . . ?
C32 C33 H33 120.2 . . ?
C34 C33 C32 119.6(4) . . ?
C34 C33 H33 120.2 . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C6 C7 C8 121.3(4) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(4) . . ?
C9 C8 H8 119.6 . . ?
C15 C10 C3 123.6(3) . . ?
C15 C10 C11 118.2(4) . . ?
C11 C10 C3 118.2(3) . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(4) . . ?
C14 C15 H15 119.4 . . ?
C5 C4 C3 120.5(4) . . ?
C5 C4 C9 118.2(4) . . ?
C9 C4 C3 121.3(4) . . ?
N1 C5 C4 118.1(3) . . ?
N1 C5 C6 121.1(4) . . ?
C4 C5 C6 120.8(4) . . ?
C7 C6 C5 118.7(4) . . ?
C7 C6 H6 120.7 . . ?
C5 C6 H6 120.7 . . ?
C38 C37 N2 105.3(4) . . ?
C38 C37 C42 119.7(4) . . ?
C42 C37 N2 134.9(4) . . ?
C48 C43 C29 119.7(4) . . ?
C48 C43 C44 118.7(4) . . ?
C44 C43 C29 121.5(4) . . ?
C14 C13 H13 120.8 . . ?
C14 C13 C12 118.4(4) . . ?
C12 C13 H13 120.8 . . ?
C37 C38 O2 110.1(3) . . ?
C39 C38 O2 125.4(4) . . ?
C39 C38 C37 124.5(4) . . ?
C32 C31 C30 120.9(4) . . ?
C36 C31 C32 116.4(4) . . ?
C36 C31 C30 122.7(4) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.5(4) . . ?
C18 C17 H17 119.8 . . ?
C8 C9 C4 120.2(4) . . ?
C8 C9 H9 119.9 . . ?
C4 C9 H9 119.9 . . ?
C27 C22 N1 105.1(4) . . ?
C27 C22 C23 119.4(4) . . ?
C23 C22 N1 135.4(4) . . ?
C33 C34 H34 119.6 . . ?
C33 C34 C35 120.8(4) . . ?
C35 C34 H34 119.6 . . ?
C49 C54 H54 120.0 . . ?
C53 C54 C49 119.9(4) . . ?
C53 C54 H54 120.0 . . ?
C43 C48 H48 119.4 . . ?
C47 C48 C43 121.2(4) . . ?
C47 C48 H48 119.4 . . ?
C16 C21 H21 119.8 . . ?
C20 C21 C16 120.4(4) . . ?
C20 C21 H21 119.8 . . ?
C31 C36 H36 118.7 . . ?
C35 C36 C31 122.7(4) . . ?
C35 C36 H36 118.7 . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(4) . . ?
C36 C35 H35 120.4 . . ?
C15 C14 H14 119.7 . . ?
C13 C14 C15 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C43 C44 H44 119.9 . . ?
C43 C44 C45 120.2(4) . . ?
C45 C44 H44 119.9 . . ?
C37 C42 H42 121.9 . . ?
C41 C42 C37 116.3(4) . . ?
C41 C42 H42 121.9 . . ?
C49 C50 H50 119.8 . . ?
C51 C50 C49 120.5(4) . . ?
C51 C50 H50 119.8 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(4) . . ?
C12 C11 H11 120.1 . . ?
C17 C18 H18 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C19 C18 H18 120.0 . . ?
F2 C56 S1 112.4(3) . . ?
F2 C56 F3 106.7(4) . . ?
F2 C56 F1 107.3(3) . . ?
F3 C56 S1 111.7(3) . . ?
F3 C56 F1 106.7(4) . . ?
F1 C56 S1 111.7(3) . . ?
C38 C39 H39 122.2 . . ?
C40 C39 C38 115.6(4) . . ?
C40 C39 H39 122.2 . . ?
C21 C20 H20 119.9 . . ?
C19 C20 C21 120.3(4) . . ?
C19 C20 H20 119.9 . . ?
C51 C52 H52 120.2 . . ?
C51 C52 C53 119.7(4) . . ?
C53 C52 H52 120.2 . . ?
C22 C27 O1 109.4(4) . . ?
C26 C27 O1 126.3(4) . . ?
C26 C27 C22 124.3(4) . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.4(4) . . ?
C52 C51 H51 119.8 . . ?
C44 C45 H45 119.8 . . ?
C46 C45 C44 120.3(4) . . ?
C46 C45 H45 119.8 . . ?
C54 C53 H53 119.8 . . ?
C52 C53 C54 120.4(4) . . ?
C52 C53 H53 119.8 . . ?
C13 C12 C11 121.8(4) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C22 C23 H23 121.6 . . ?
C24 C23 C22 116.9(4) . . ?
C24 C23 H23 121.6 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C48 C47 H47 119.8 . . ?
C48 C47 C46 120.5(4) . . ?
C46 C47 H47 119.8 . . ?
F5 C55 S2 113.0(3) . . ?
F5 C55 F4 106.0(3) . . ?
F5 C55 F6 107.4(4) . . ?
F4 C55 S2 110.6(3) . . ?
F6 C55 S2 113.0(3) . . ?
F6 C55 F4 106.3(4) . . ?
C42 C41 H41 118.8 . . ?
C42 C41 C40 122.5(4) . . ?
C40 C41 H41 118.8 . . ?
C39 C40 C41 121.4(4) . . ?
C39 C40 H40 119.3 . . ?
C41 C40 H40 119.3 . . ?
C45 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C47 C46 H46 120.4 . . ?
C27 C26 H26 122.2 . . ?
C27 C26 C25 115.5(4) . . ?
C25 C26 H26 122.2 . . ?
C26 C25 H25 119.4 . . ?
C26 C25 C24 121.3(5) . . ?
C24 C25 H25 119.4 . . ?
C23 C24 C25 122.5(5) . . ?
C23 C24 H24 118.8 . . ?
C25 C24 H24 118.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C28 C29 C30 -177.4(3) . . . . ?
O2 C28 C29 C43 -2.7(5) . . . . ?
O2 C38 C39 C40 176.4(4) . . . . ?
O1 C27 C26 C25 -177.3(4) . . . . ?
O3 S1 C56 F2 -167.6(3) . . . . ?
O3 S1 C56 F3 -47.6(3) . . . . ?
O3 S1 C56 F1 71.8(3) . . . . ?
O4 S1 C56 F2 -47.1(3) . . . . ?
O4 S1 C56 F3 72.8(3) . . . . ?
O4 S1 C56 F1 -167.7(3) . . . . ?
N2 C32 C33 C34 -178.9(3) . . . . ?
N2 C32 C31 C30 1.4(5) . . . . ?
N2 C32 C31 C36 178.4(3) . . . . ?
N2 C28 C29 C30 -1.3(5) . . . . ?
N2 C28 C29 C43 173.4(3) . . . . ?
N2 C37 C38 O2 1.4(4) . . . . ?
N2 C37 C38 C39 178.7(4) . . . . ?
N2 C37 C42 C41 -177.9(4) . . . . ?
O8 S2 C55 F5 -176.3(3) . . . . ?
O8 S2 C55 F4 65.1(3) . . . . ?
O8 S2 C55 F6 -54.0(4) . . . . ?
O5 S1 C56 F2 73.2(3) . . . . ?
O5 S1 C56 F3 -166.8(3) . . . . ?
O5 S1 C56 F1 -47.4(3) . . . . ?
N1 C5 C6 C7 -179.5(3) . . . . ?
N1 C22 C27 O1 -2.0(4) . . . . ?
N1 C22 C27 C26 178.2(4) . . . . ?
N1 C22 C23 C24 179.4(4) . . . . ?
O6 S2 C55 F5 63.9(4) . . . . ?
O6 S2 C55 F4 -54.8(3) . . . . ?
O6 S2 C55 F6 -173.8(3) . . . . ?
O7 S2 C55 F5 -56.5(4) . . . . ?
O7 S2 C55 F4 -175.2(3) . . . . ?
O7 S2 C55 F6 65.8(4) . . . . ?
C2 C16 C17 C18 176.0(4) . . . . ?
C2 C16 C21 C20 -175.6(4) . . . . ?
C2 C3 C10 C15 -82.9(5) . . . . ?
C2 C3 C10 C11 98.3(4) . . . . ?
C2 C3 C4 C5 -5.8(5) . . . . ?
C2 C3 C4 C9 174.6(3) . . . . ?
C32 N2 C28 O2 179.9(3) . . . . ?
C32 N2 C28 C29 3.4(5) . . . . ?
C32 N2 C37 C38 -179.9(3) . . . . ?
C32 N2 C37 C42 -1.9(7) . . . . ?
C32 C33 C34 C35 0.9(5) . . . . ?
C32 C31 C36 C35 0.4(5) . . . . ?
C49 C30 C31 C32 179.4(3) . . . . ?
C49 C30 C31 C36 2.6(5) . . . . ?
C49 C54 C53 C52 1.4(7) . . . . ?
C49 C50 C51 C52 -0.1(7) . . . . ?
C16 C2 C3 C10 5.5(5) . . . . ?
C16 C2 C3 C4 -178.1(3) . . . . ?
C16 C2 C1 O1 -0.2(5) . . . . ?
C16 C2 C1 N1 -175.3(3) . . . . ?
C16 C17 C18 C19 -0.4(7) . . . . ?
C16 C21 C20 C19 -0.4(7) . . . . ?
C3 C2 C16 C17 -102.2(5) . . . . ?
C3 C2 C16 C21 73.9(5) . . . . ?
C3 C2 C1 O1 177.2(3) . . . . ?
C3 C2 C1 N1 2.0(5) . . . . ?
C3 C10 C15 C14 -178.1(3) . . . . ?
C3 C10 C11 C12 178.8(4) . . . . ?
C3 C4 C5 N1 0.2(5) . . . . ?
C3 C4 C5 C6 -179.9(3) . . . . ?
C3 C4 C9 C8 179.9(3) . . . . ?
C28 O2 C38 C37 -0.6(4) . . . . ?
C28 O2 C38 C39 -177.8(4) . . . . ?
C28 N2 C32 C33 174.6(3) . . . . ?
C28 N2 C32 C31 -3.2(4) . . . . ?
C28 N2 C37 C38 -1.7(4) . . . . ?
C28 N2 C37 C42 176.3(4) . . . . ?
C28 C29 C30 C49 -179.6(3) . . . . ?
C28 C29 C30 C31 -0.7(5) . . . . ?
C28 C29 C43 C48 -107.7(4) . . . . ?
C28 C29 C43 C44 67.6(5) . . . . ?
C1 O1 C27 C22 1.1(4) . . . . ?
C1 O1 C27 C26 -179.1(4) . . . . ?
C1 N1 C5 C4 6.2(4) . . . . ?
C1 N1 C5 C6 -173.7(3) . . . . ?
C1 N1 C22 C27 2.2(4) . . . . ?
C1 N1 C22 C23 -174.9(4) . . . . ?
C1 C2 C16 C17 75.0(5) . . . . ?
C1 C2 C16 C21 -108.9(4) . . . . ?
C1 C2 C3 C10 -171.8(3) . . . . ?
C1 C2 C3 C4 4.7(5) . . . . ?
C29 C30 C31 C32 0.5(5) . . . . ?
C29 C30 C31 C36 -176.3(3) . . . . ?
C29 C43 C48 C47 176.1(4) . . . . ?
C29 C43 C44 C45 -176.3(4) . . . . ?
C30 C49 C54 C53 179.9(4) . . . . ?
C30 C49 C50 C51 179.4(4) . . . . ?
C30 C29 C43 C48 66.5(5) . . . . ?
C30 C29 C43 C44 -118.2(4) . . . . ?
C30 C31 C36 C35 177.3(3) . . . . ?
C33 C32 C31 C30 -176.5(3) . . . . ?
C33 C32 C31 C36 0.5(5) . . . . ?
C33 C34 C35 C36 -0.1(5) . . . . ?
C7 C8 C9 C4 -0.6(5) . . . . ?
C8 C7 C6 C5 -1.0(5) . . . . ?
C10 C3 C4 C5 170.7(3) . . . . ?
C10 C3 C4 C9 -8.9(5) . . . . ?
C10 C15 C14 C13 -0.7(6) . . . . ?
C10 C11 C12 C13 -0.5(7) . . . . ?
C15 C10 C11 C12 -0.1(6) . . . . ?
C4 C3 C10 C15 100.6(4) . . . . ?
C4 C3 C10 C11 -78.2(4) . . . . ?
C4 C5 C6 C7 0.6(5) . . . . ?
C5 N1 C1 O1 176.6(3) . . . . ?
C5 N1 C1 C2 -7.7(5) . . . . ?
C5 N1 C22 C27 -175.6(3) . . . . ?
C5 N1 C22 C23 7.3(7) . . . . ?
C5 C4 C9 C8 0.2(5) . . . . ?
C6 C7 C8 C9 1.0(5) . . . . ?
C37 N2 C32 C33 -7.3(5) . . . . ?
C37 N2 C32 C31 174.8(3) . . . . ?
C37 N2 C28 O2 1.4(4) . . . . ?
C37 N2 C28 C29 -175.1(3) . . . . ?
C37 C38 C39 C40 -0.5(6) . . . . ?
C37 C42 C41 C40 0.2(6) . . . . ?
C43 C29 C30 C49 6.1(5) . . . . ?
C43 C29 C30 C31 -175.0(3) . . . . ?
C43 C48 C47 C46 -0.6(7) . . . . ?
C43 C44 C45 C46 1.1(6) . . . . ?
C38 O2 C28 N2 -0.6(4) . . . . ?
C38 O2 C28 C29 176.0(3) . . . . ?
C38 C37 C42 C41 -0.1(5) . . . . ?
C38 C39 C40 C41 0.5(7) . . . . ?
C31 C32 C33 C34 -1.1(5) . . . . ?
C31 C36 C35 C34 -0.6(6) . . . . ?
C17 C16 C21 C20 0.6(6) . . . . ?
C17 C18 C19 C20 0.6(7) . . . . ?
C9 C4 C5 N1 179.8(3) . . . . ?
C9 C4 C5 C6 -0.2(5) . . . . ?
C22 N1 C1 O1 -1.6(4) . . . . ?
C22 N1 C1 C2 174.1(3) . . . . ?
C22 N1 C5 C4 -176.2(3) . . . . ?
C22 N1 C5 C6 3.9(5) . . . . ?
C22 C27 C26 C25 2.4(6) . . . . ?
C22 C23 C24 C25 0.3(7) . . . . ?
C54 C49 C30 C29 -107.8(4) . . . . ?
C54 C49 C30 C31 73.2(5) . . . . ?
C54 C49 C50 C51 0.6(6) . . . . ?
C48 C43 C44 C45 -0.9(6) . . . . ?
C48 C47 C46 C45 0.7(7) . . . . ?
C21 C16 C17 C18 -0.2(6) . . . . ?
C21 C20 C19 C18 -0.2(7) . . . . ?
C14 C13 C12 C11 0.5(6) . . . . ?
C44 C43 C48 C47 0.7(6) . . . . ?
C44 C45 C46 C47 -1.0(7) . . . . ?
C42 C37 C38 O2 -177.0(3) . . . . ?
C42 C37 C38 C39 0.3(6) . . . . ?
C42 C41 C40 C39 -0.4(7) . . . . ?
C50 C49 C30 C29 73.4(5) . . . . ?
C50 C49 C30 C31 -105.6(4) . . . . ?
C50 C49 C54 C53 -1.3(6) . . . . ?
C11 C10 C15 C14 0.7(6) . . . . ?
C27 O1 C1 N1 0.3(4) . . . . ?
C27 O1 C1 C2 -175.5(3) . . . . ?
C27 C22 C23 C24 2.6(6) . . . . ?
C27 C26 C25 C24 0.6(6) . . . . ?
C51 C52 C53 C54 -0.9(7) . . . . ?
C53 C52 C51 C50 0.3(7) . . . . ?
C12 C13 C14 C15 0.1(6) . . . . ?
C23 C22 C27 O1 175.6(3) . . . . ?
C23 C22 C27 C26 -4.2(6) . . . . ?
C26 C25 C24 C23 -2.0(7) . . . . ?

_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_fa1_a
_database_code_depnum_ccdc_archive 'CCDC 2365213'
loop_
_audit_author_name
_audit_author_address
'Samim Sohel Rana'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C35 H24 N O'
_chemical_formula_sum            'C35 H24 F6 N O P'
_chemical_formula_weight         619.52
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.9378(6)
_cell_length_b                   9.0106(4)
_cell_length_c                   22.5804(10)
_cell_angle_alpha                90
_cell_angle_beta                 98.884(2)
_cell_angle_gamma                90
_cell_volume                     2801.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9801
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      78.89
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   0.889
_shelx_estimated_absorpt_T_min   0.653
_exptl_absorpt_coefficient_mu    1.500
_exptl_absorpt_correction_T_max  0.7542
_exptl_absorpt_correction_T_min  0.6357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0940 before and 0.0676 after correction.
The Ratio of minimum to maximum transmission is 0.8429.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish white'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0282
_diffrn_reflns_Laue_measured_fraction_full 0.968
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            42104
_diffrn_reflns_point_group_measured_fraction_full 0.968
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.491
_diffrn_reflns_theta_min         3.209
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5059
_reflns_number_total             5542
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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    'olex2.solve 1.5-beta (Bourhis et al., 2015)'
_refine_diff_density_max         0.393
_refine_diff_density_min         -0.253
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         5542
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0389
_refine_ls_restrained_S_all      1.033
_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)+(0.0366P)²+1.7646P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0948
_refine_ls_wR_factor_ref         0.0972
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C17(H17), C19(H19), C23(H23), C7(H7), C6(H6), C21(H21),
 C25(H25), C16(H16), C31(H31), C29(H29), C13(H13), C35(H35), C22(H22), C15(H15),
  C26(H26), C14(H14), C20(H20), C32(H32), C28(H28), C33(H33), C34(H34), C27(H27)
;
_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
P1 P 0.80945(3) 0.90482(4) 0.37803(2) 0.02322(11) Uani 1 1 d . . . . .
F2 F 0.75847(7) 1.06296(11) 0.36936(5) 0.0377(2) Uani 1 1 d . . . . .
O1 O 0.57968(7) 0.59155(11) 0.40605(4) 0.0212(2) Uani 1 1 d . . . . .
F4 F 0.84547(8) 0.94356(13) 0.44692(4) 0.0441(3) Uani 1 1 d . . . . .
F3 F 0.90723(8) 0.97210(13) 0.36179(5) 0.0465(3) Uani 1 1 d . . . . .
F5 F 0.85945(8) 0.74516(12) 0.38808(6) 0.0502(3) Uani 1 1 d . . . . .
F6 F 0.71120(7) 0.83767(12) 0.39579(6) 0.0484(3) Uani 1 1 d . . . . .
F1 F 0.77340(9) 0.86558(16) 0.30990(5) 0.0599(4) Uani 1 1 d . . . . .
N1 N 0.71819(8) 0.52503(13) 0.45825(5) 0.0199(2) Uani 1 1 d . . . . .
C10 C 0.78694(10) 0.41606(15) 0.35707(6) 0.0203(3) Uani 1 1 d . . . . .
C1 C 0.66428(10) 0.52427(15) 0.40397(6) 0.0195(3) Uani 1 1 d . . . . .
C4 C 0.80765(10) 0.44963(16) 0.46788(6) 0.0209(3) Uani 1 1 d . . . . .
C18 C 0.83326(10) 0.38034(16) 0.30366(6) 0.0213(3) Uani 1 1 d . . . . .
C9 C 0.84187(10) 0.39601(16) 0.41628(6) 0.0208(3) Uani 1 1 d . . . . .
C3 C 0.66663(10) 0.60466(16) 0.49771(6) 0.0214(3) Uani 1 1 d . . . . .
C12 C 0.62498(10) 0.48279(16) 0.29387(6) 0.0209(3) Uani 1 1 d . . . . .
C2 C 0.58155(10) 0.64259(16) 0.46439(6) 0.0216(3) Uani 1 1 d . . . . .
C11 C 0.69380(10) 0.47064(16) 0.35107(6) 0.0201(3) Uani 1 1 d . . . . .
C8 C 0.92813(11) 0.31143(17) 0.42500(7) 0.0253(3) Uani 1 1 d . . . . .
H8 H 0.9535 0.2743 0.3912 0.030 Uiso 1 1 calc R . . . .
C5 C 0.85736(11) 0.42165(17) 0.52565(7) 0.0256(3) Uani 1 1 d . . . . .
H5 H 0.8338 0.4597 0.5599 0.031 Uiso 1 1 calc R . . . .
C17 C 0.64967(11) 0.56029(17) 0.24502(7) 0.0257(3) Uani 1 1 d . . . . .
H17 H 0.7104 0.6100 0.2484 0.031 Uiso 1 1 calc R . . . .
C24 C 0.71101(10) 0.65002(17) 0.55893(6) 0.0227(3) Uani 1 1 d . . . . .
C19 C 0.79650(12) 0.27291(17) 0.26195(7) 0.0262(3) Uani 1 1 d . . . . .
H19 H 0.7411 0.2165 0.2676 0.031 Uiso 1 1 calc R . . . .
C23 C 0.91495(11) 0.46175(18) 0.29456(7) 0.0274(3) Uani 1 1 d . . . . .
H23 H 0.9408 0.5345 0.3231 0.033 Uiso 1 1 calc R . . . .
C30 C 0.49487(10) 0.72272(16) 0.47519(7) 0.0230(3) Uani 1 1 d . . . . .
C7 C 0.97584(11) 0.28207(18) 0.48149(7) 0.0281(3) Uani 1 1 d . . . . .
H7 H 1.0331 0.2233 0.4865 0.034 Uiso 1 1 calc R . . . .
C6 C 0.94093(11) 0.33792(18) 0.53175(7) 0.0285(3) Uani 1 1 d . . . . .
H6 H 0.9753 0.3179 0.5706 0.034 Uiso 1 1 calc R . . . .
C21 C 0.92190(12) 0.33041(19) 0.20300(7) 0.0325(4) Uani 1 1 d . . . . .
H21 H 0.9519 0.3131 0.1686 0.039 Uiso 1 1 calc R . . . .
C25 C 0.77934(11) 0.76399(18) 0.56458(7) 0.0277(3) Uani 1 1 d . . . . .
H25 H 0.7925 0.8154 0.5300 0.033 Uiso 1 1 calc R . . . .
C16 C 0.58584(12) 0.56502(19) 0.19155(7) 0.0309(3) Uani 1 1 d . . . . .
H16 H 0.6034 0.6170 0.1582 0.037 Uiso 1 1 calc R . . . .
C31 C 0.47288(11) 0.74077(18) 0.53347(7) 0.0277(3) Uani 1 1 d . . . . .
H31 H 0.5161 0.7039 0.5669 0.033 Uiso 1 1 calc R . . . .
C29 C 0.68985(12) 0.57823(18) 0.61012(7) 0.0276(3) Uani 1 1 d . . . . .
H29 H 0.6420 0.5023 0.6067 0.033 Uiso 1 1 calc R . . . .
C13 C 0.53500(11) 0.41261(19) 0.28843(7) 0.0290(3) Uani 1 1 d . . . . .
H13 H 0.5172 0.3603 0.3216 0.035 Uiso 1 1 calc R . . . .
C35 C 0.43095(12) 0.77867(19) 0.42658(7) 0.0304(3) Uani 1 1 d . . . . .
H35 H 0.4454 0.7681 0.3870 0.036 Uiso 1 1 calc R . . . .
C22 C 0.95877(12) 0.43740(19) 0.24425(7) 0.0310(3) Uani 1 1 d . . . . .
H22 H 1.0139 0.4940 0.2382 0.037 Uiso 1 1 calc R . . . .
C15 C 0.49660(12) 0.4946(2) 0.18635(7) 0.0326(4) Uani 1 1 d . . . . .
H15 H 0.4530 0.4983 0.1496 0.039 Uiso 1 1 calc R . . . .
C26 C 0.82833(12) 0.8025(2) 0.62094(8) 0.0340(4) Uani 1 1 d . . . . .
H26 H 0.8751 0.8800 0.6248 0.041 Uiso 1 1 calc R . . . .
C14 C 0.47132(12) 0.4187(2) 0.23487(8) 0.0337(4) Uani 1 1 d . . . . .
H14 H 0.4101 0.3706 0.2315 0.040 Uiso 1 1 calc R . . . .
C20 C 0.84152(13) 0.24874(19) 0.21186(7) 0.0333(4) Uani 1 1 d . . . . .
H20 H 0.8166 0.1752 0.1835 0.040 Uiso 1 1 calc R . . . .
C32 C 0.38860(12) 0.81210(19) 0.54205(8) 0.0323(4) Uani 1 1 d . . . . .
H32 H 0.3740 0.8242 0.5815 0.039 Uiso 1 1 calc R . . . .
C28 C 0.73887(13) 0.6180(2) 0.66606(7) 0.0337(4) Uani 1 1 d . . . . .
H28 H 0.7242 0.5696 0.7010 0.040 Uiso 1 1 calc R . . . .
C33 C 0.32503(12) 0.8662(2) 0.49369(8) 0.0354(4) Uani 1 1 d . . . . .
H33 H 0.2669 0.9145 0.5000 0.042 Uiso 1 1 calc R . . . .
C34 C 0.34611(13) 0.8499(2) 0.43616(8) 0.0366(4) Uani 1 1 d . . . . .
H34 H 0.3025 0.8876 0.4031 0.044 Uiso 1 1 calc R . . . .
C27 C 0.80906(12) 0.7280(2) 0.67121(7) 0.0359(4) Uani 1 1 d . . . . .
H27 H 0.8441 0.7523 0.7095 0.043 Uiso 1 1 calc R . . . .


_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
P1 F2 1.5908(10) . ?
P1 F4 1.5976(10) . ?
P1 F3 1.5855(11) . ?
P1 F5 1.5993(11) . ?
P1 F6 1.6036(11) . ?
P1 F1 1.5828(11) . ?
O1 C1 1.3331(17) . ?
O1 C2 1.3917(16) . ?
N1 C1 1.3352(18) . ?
N1 C4 1.4070(18) . ?
N1 C3 1.4223(18) . ?
C10 C18 1.4885(19) . ?
C10 C9 1.4458(19) . ?
C10 C11 1.375(2) . ?
C1 C11 1.4076(19) . ?
C4 C9 1.411(2) . ?
C4 C5 1.402(2) . ?
C18 C19 1.392(2) . ?
C18 C23 1.396(2) . ?
C9 C8 1.411(2) . ?
C3 C2 1.347(2) . ?
C3 C24 1.4821(19) . ?
C12 C11 1.4893(19) . ?
C12 C17 1.393(2) . ?
C12 C13 1.393(2) . ?
C2 C30 1.460(2) . ?
C8 H8 0.9500 . ?
C8 C7 1.370(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(2) . ?
C17 H17 0.9500 . ?
C17 C16 1.385(2) . ?
C24 C25 1.393(2) . ?
C24 C29 1.395(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.393(2) . ?
C23 H23 0.9500 . ?
C23 C22 1.388(2) . ?
C30 C31 1.406(2) . ?
C30 C35 1.397(2) . ?
C7 H7 0.9500 . ?
C7 C6 1.396(2) . ?
C6 H6 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.383(2) . ?
C21 C20 1.381(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(2) . ?
C16 H16 0.9500 . ?
C16 C15 1.385(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.379(2) . ?
C29 H29 0.9500 . ?
C29 C28 1.387(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.386(2) . ?
C35 H35 0.9500 . ?
C35 C34 1.392(2) . ?
C22 H22 0.9500 . ?
C15 H15 0.9500 . ?
C15 C14 1.382(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.380(3) . ?
C14 H14 0.9500 . ?
C20 H20 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.384(3) . ?
C28 H28 0.9500 . ?
C28 C27 1.385(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(2) . ?
C34 H34 0.9500 . ?
C27 H27 0.9500 . ?

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
F2 P1 F4 89.50(6) . . ?
F2 P1 F5 178.65(7) . . ?
F2 P1 F6 89.22(6) . . ?
F4 P1 F5 89.64(6) . . ?
F4 P1 F6 89.49(6) . . ?
F3 P1 F2 90.72(6) . . ?
F3 P1 F4 89.39(6) . . ?
F3 P1 F5 90.31(6) . . ?
F3 P1 F6 178.88(7) . . ?
F5 P1 F6 89.73(6) . . ?
F1 P1 F2 90.68(7) . . ?
F1 P1 F4 179.65(8) . . ?
F1 P1 F3 90.91(7) . . ?
F1 P1 F5 90.17(7) . . ?
F1 P1 F6 90.21(7) . . ?
C1 O1 C2 107.23(11) . . ?
C1 N1 C4 119.93(12) . . ?
C1 N1 C3 108.09(11) . . ?
C4 N1 C3 131.94(12) . . ?
C9 C10 C18 119.23(12) . . ?
C11 C10 C18 121.24(13) . . ?
C11 C10 C9 119.52(13) . . ?
O1 C1 N1 109.92(12) . . ?
O1 C1 C11 124.20(12) . . ?
N1 C1 C11 125.73(13) . . ?
N1 C4 C9 116.26(12) . . ?
C5 C4 N1 121.96(13) . . ?
C5 C4 C9 121.68(13) . . ?
C19 C18 C10 122.56(13) . . ?
C19 C18 C23 119.29(13) . . ?
C23 C18 C10 118.12(13) . . ?
C4 C9 C10 121.51(13) . . ?
C4 C9 C8 117.33(13) . . ?
C8 C9 C10 120.97(13) . . ?
N1 C3 C24 123.01(12) . . ?
C2 C3 N1 105.35(12) . . ?
C2 C3 C24 130.98(13) . . ?
C17 C12 C11 121.26(13) . . ?
C17 C12 C13 119.14(13) . . ?
C13 C12 C11 119.58(13) . . ?
O1 C2 C30 115.25(12) . . ?
C3 C2 O1 109.34(12) . . ?
C3 C2 C30 135.41(13) . . ?
C10 C11 C1 115.75(12) . . ?
C10 C11 C12 125.69(12) . . ?
C1 C11 C12 118.51(12) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 C9 120.98(14) . . ?
C7 C8 H8 119.5 . . ?
C4 C5 H5 120.6 . . ?
C6 C5 C4 118.72(14) . . ?
C6 C5 H5 120.6 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.12(14) . . ?
C16 C17 H17 119.9 . . ?
C25 C24 C3 118.02(13) . . ?
C25 C24 C29 119.66(14) . . ?
C29 C24 C3 122.25(14) . . ?
C18 C19 H19 120.2 . . ?
C18 C19 C20 119.56(14) . . ?
C20 C19 H19 120.2 . . ?
C18 C23 H23 119.7 . . ?
C22 C23 C18 120.63(14) . . ?
C22 C23 H23 119.7 . . ?
C31 C30 C2 121.28(13) . . ?
C35 C30 C2 119.41(13) . . ?
C35 C30 C31 119.28(14) . . ?
C8 C7 H7 119.8 . . ?
C8 C7 C6 120.49(14) . . ?
C6 C7 H7 119.8 . . ?
C5 C6 C7 120.78(14) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.96(14) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 C24 119.96(15) . . ?
C26 C25 H25 120.0 . . ?
C17 C16 H16 119.8 . . ?
C15 C16 C17 120.46(15) . . ?
C15 C16 H16 119.8 . . ?
C30 C31 H31 120.0 . . ?
C32 C31 C30 119.94(15) . . ?
C32 C31 H31 120.0 . . ?
C24 C29 H29 120.1 . . ?
C28 C29 C24 119.81(16) . . ?
C28 C29 H29 120.1 . . ?
C12 C13 H13 119.8 . . ?
C14 C13 C12 120.36(15) . . ?
C14 C13 H13 119.8 . . ?
C30 C35 H35 120.0 . . ?
C34 C35 C30 119.91(15) . . ?
C34 C35 H35 120.0 . . ?
C23 C22 H22 120.1 . . ?
C21 C22 C23 119.78(15) . . ?
C21 C22 H22 120.1 . . ?
C16 C15 H15 120.2 . . ?
C14 C15 C16 119.67(14) . . ?
C14 C15 H15 120.2 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 C25 120.04(16) . . ?
C27 C26 H26 120.0 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.25(15) . . ?
C15 C14 H14 119.9 . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.78(15) . . ?
C21 C20 H20 119.6 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.58(15) . . ?
C33 C32 H32 119.7 . . ?
C29 C28 H28 119.9 . . ?
C27 C28 C29 120.24(15) . . ?
C27 C28 H28 119.9 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.05(15) . . ?
C34 C33 H33 120.0 . . ?
C35 C34 H34 119.9 . . ?
C33 C34 C35 120.23(16) . . ?
C33 C34 H34 119.9 . . ?
C26 C27 C28 120.23(15) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C11 C10 174.57(13) . . . . ?
O1 C1 C11 C12 -3.0(2) . . . . ?
O1 C2 C30 C31 160.31(13) . . . . ?
O1 C2 C30 C35 -17.7(2) . . . . ?
N1 C1 C11 C10 -0.6(2) . . . . ?
N1 C1 C11 C12 -178.13(13) . . . . ?
N1 C4 C9 C10 -0.9(2) . . . . ?
N1 C4 C9 C8 -175.86(13) . . . . ?
N1 C4 C5 C6 175.33(14) . . . . ?
N1 C3 C2 O1 -0.95(16) . . . . ?
N1 C3 C2 C30 179.56(16) . . . . ?
N1 C3 C24 C25 71.81(19) . . . . ?
N1 C3 C24 C29 -105.23(17) . . . . ?
C10 C18 C19 C20 177.75(14) . . . . ?
C10 C18 C23 C22 -177.38(14) . . . . ?
C10 C9 C8 C7 -174.52(14) . . . . ?
C1 O1 C2 C3 -0.75(16) . . . . ?
C1 O1 C2 C30 178.85(12) . . . . ?
C1 N1 C4 C9 9.47(19) . . . . ?
C1 N1 C4 C5 -166.94(14) . . . . ?
C1 N1 C3 C2 2.33(15) . . . . ?
C1 N1 C3 C24 -169.29(13) . . . . ?
C4 N1 C1 O1 174.98(12) . . . . ?
C4 N1 C1 C11 -9.3(2) . . . . ?
C4 N1 C3 C2 -175.20(14) . . . . ?
C4 N1 C3 C24 13.2(2) . . . . ?
C4 C9 C8 C7 0.5(2) . . . . ?
C4 C5 C6 C7 0.1(2) . . . . ?
C18 C10 C9 C4 169.85(13) . . . . ?
C18 C10 C9 C8 -15.3(2) . . . . ?
C18 C10 C11 C1 -169.30(13) . . . . ?
C18 C10 C11 C12 8.1(2) . . . . ?
C18 C19 C20 C21 -0.2(3) . . . . ?
C18 C23 C22 C21 -0.7(2) . . . . ?
C9 C10 C18 C19 119.58(16) . . . . ?
C9 C10 C18 C23 -62.47(18) . . . . ?
C9 C10 C11 C1 9.3(2) . . . . ?
C9 C10 C11 C12 -173.35(13) . . . . ?
C9 C4 C5 C6 -0.9(2) . . . . ?
C9 C8 C7 C6 -1.2(2) . . . . ?
C3 N1 C1 O1 -2.89(15) . . . . ?
C3 N1 C1 C11 172.85(13) . . . . ?
C3 N1 C4 C9 -173.24(14) . . . . ?
C3 N1 C4 C5 10.4(2) . . . . ?
C3 C2 C30 C31 -20.2(3) . . . . ?
C3 C2 C30 C35 161.74(17) . . . . ?
C3 C24 C25 C26 -175.06(14) . . . . ?
C3 C24 C29 C28 175.20(14) . . . . ?
C12 C17 C16 C15 0.8(2) . . . . ?
C12 C13 C14 C15 0.0(3) . . . . ?
C2 O1 C1 N1 2.28(15) . . . . ?
C2 O1 C1 C11 -173.53(13) . . . . ?
C2 C3 C24 C25 -97.46(19) . . . . ?
C2 C3 C24 C29 85.5(2) . . . . ?
C2 C30 C31 C32 -177.54(14) . . . . ?
C2 C30 C35 C34 177.39(15) . . . . ?
C11 C10 C18 C19 -61.8(2) . . . . ?
C11 C10 C18 C23 116.13(16) . . . . ?
C11 C10 C9 C4 -8.8(2) . . . . ?
C11 C10 C9 C8 166.06(14) . . . . ?
C11 C12 C17 C16 177.46(14) . . . . ?
C11 C12 C13 C14 -177.89(15) . . . . ?
C8 C7 C6 C5 0.9(2) . . . . ?
C5 C4 C9 C10 175.57(13) . . . . ?
C5 C4 C9 C8 0.6(2) . . . . ?
C17 C12 C11 C10 -55.8(2) . . . . ?
C17 C12 C11 C1 121.51(15) . . . . ?
C17 C12 C13 C14 0.6(2) . . . . ?
C17 C16 C15 C14 -0.2(3) . . . . ?
C24 C3 C2 O1 169.73(14) . . . . ?
C24 C3 C2 C30 -9.8(3) . . . . ?
C24 C25 C26 C27 -0.2(2) . . . . ?
C24 C29 C28 C27 -0.4(2) . . . . ?
C19 C18 C23 C22 0.6(2) . . . . ?
C23 C18 C19 C20 -0.2(2) . . . . ?
C30 C31 C32 C33 0.1(2) . . . . ?
C30 C35 C34 C33 0.3(3) . . . . ?
C25 C24 C29 C28 -1.8(2) . . . . ?
C25 C26 C27 C28 -2.0(2) . . . . ?
C16 C15 C14 C13 -0.2(3) . . . . ?
C31 C30 C35 C34 -0.7(2) . . . . ?
C31 C32 C33 C34 -0.5(3) . . . . ?
C29 C24 C25 C26 2.1(2) . . . . ?
C29 C28 C27 C26 2.3(2) . . . . ?
C13 C12 C11 C10 122.71(16) . . . . ?
C13 C12 C11 C1 -60.00(19) . . . . ?
C13 C12 C17 C16 -1.0(2) . . . . ?
C35 C30 C31 C32 0.5(2) . . . . ?
C22 C21 C20 C19 0.2(3) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C32 C33 C34 C35 0.3(3) . . . . ?

_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_f_a
_database_code_depnum_ccdc_archive 'CCDC 2365212'
loop_
_audit_author_name
_audit_author_address
'Samim Sohel Rana'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H25 Cl N O Rh'
_chemical_formula_sum            'C21 H25 Cl N O Rh'
_chemical_formula_weight         445.78
_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'
Cl Cl 0.1484 0.1585 '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'
Rh Rh -1.1178 0.9187 '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                   8.8209(14)
_cell_length_b                   15.115(2)
_cell_length_c                   14.830(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.286(7)
_cell_angle_gamma                90
_cell_volume                     1974.1(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      29.90
_cell_measurement_theta_min      3.06
_shelx_estimated_absorpt_T_max   0.924
_shelx_estimated_absorpt_T_min   0.765
_exptl_absorpt_coefficient_mu    1.009
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.5952
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1632 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.7979.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic reddish red'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0979
_diffrn_reflns_av_unetI/netI     0.0534
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            44500
_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         30.071
_diffrn_reflns_theta_min         3.064
_diffrn_ambient_temperature      140.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4813
_reflns_number_total             5752
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.405
_refine_diff_density_min         -1.555
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     252
_refine_ls_number_reflns         5752
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0724
_refine_ls_restrained_S_all      1.151
_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)+(0.0272P)²+12.1211P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1535
_refine_ls_wR_factor_ref         0.1601
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Rh01-Cl02 \\sim Rh1-Cl1
 with sigma of 0.02
 Rh01-C13 \\sim Rh1-C13
 with sigma of 0.02
 Rh01-C15 \\sim Rh1-C15
 with sigma of 0.02
 Rh01-C16 \\sim Rh1-C16
 with sigma of 0.02
 Rh01-C14 \\sim Rh1-C14
 with sigma of 0.02
 Rh01-C1 \\sim Rh1-C1
 with sigma of 0.02
 Rh01-C12 \\sim Rh1-C12
 with sigma of 0.02
 Rh01-C9 \\sim Rh1-C9
 with sigma of 0.02
 Cl02-C13 \\sim Cl1-C13
 with sigma of 0.04
 Cl02-C15 \\sim Cl1-C15
 with sigma of 0.04
 Cl02-C16 \\sim Cl1-C16
 with sigma of 0.04
 Cl02-C14 \\sim Cl1-C14
 with sigma of 0.04
 Cl02-C1 \\sim Cl1-C1
 with sigma of 0.04
 Cl02-C12 \\sim Cl1-C12
 with sigma of 0.04
 Cl02-C9 \\sim Cl1-C9
 with sigma of 0.04
3. Others
 Sof(Rh1)=Sof(Cl1)=1-FVAR(1)
 Sof(Rh01)=Sof(Cl02)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C7(H7), C6(H6)
4.b Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C21(H21A,H21B,H21C), C11(H11A,H11B,
 H11C), C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_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
Rh01 Rh 0.3951(3) 0.32422(19) 0.73798(16) 0.0146(8) Uani 0.43(2) 1 d D . P A 1
Cl02 Cl 0.5851(7) 0.2624(5) 0.6470(4) 0.0244(15) Uani 0.43(2) 1 d D . P A 1
O1 O 0.2814(5) 0.4406(3) 0.5827(3) 0.0438(10) Uani 1 1 d . . . . .
N1 N 0.4621(6) 0.4975(3) 0.6716(4) 0.0433(13) Uani 1 1 d . . . . .
C13 C 0.3367(6) 0.1952(3) 0.8011(4) 0.0354(12) Uani 1 1 d D . . . .
C15 C 0.1456(6) 0.2859(4) 0.7404(4) 0.0349(11) Uani 1 1 d D . . . .
C16 C 0.2044(6) 0.3235(3) 0.8227(4) 0.0308(10) Uani 1 1 d D . . . .
C14 C 0.2287(7) 0.2086(4) 0.7233(4) 0.0373(12) Uani 1 1 d D . . . .
C1 C 0.3686(7) 0.4263(3) 0.6562(4) 0.0383(13) Uani 1 1 d D . . . .
C12 C 0.3166(6) 0.2629(4) 0.8629(4) 0.0334(11) Uani 1 1 d D . . . .
C9 C 0.5518(7) 0.4118(4) 0.7926(4) 0.0425(14) Uani 1 1 d D . . . .
C3 C 0.4283(7) 0.5601(4) 0.5986(5) 0.0414(14) Uani 1 1 d . . . . .
C8 C 0.6482(7) 0.3963(5) 0.8661(5) 0.0512(16) Uani 1 1 d . . . . .
H8 H 0.6478 0.3399 0.8944 0.061 Uiso 1 1 calc R . . . .
C4 C 0.5610(7) 0.4914(4) 0.7477(5) 0.0431(14) Uani 1 1 d . . . . .
C17 C 0.3865(8) 0.2724(5) 0.9577(4) 0.0486(15) Uani 1 1 d . . . . .
H17A H 0.4774 0.2352 0.9648 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.3130 0.2539 1.0010 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.4146 0.3344 0.9687 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.1393(8) 0.3994(4) 0.8726(4) 0.0463(15) Uani 1 1 d . . . . .
H18A H 0.2217 0.4322 0.9047 0.069 Uiso 1 1 calc GR . . . .
H18B H 0.0694 0.3768 0.9162 0.069 Uiso 1 1 calc GR . . . .
H18C H 0.0843 0.4388 0.8297 0.069 Uiso 1 1 calc GR . . . .
C21 C 0.4422(8) 0.1175(4) 0.8104(5) 0.0552(19) Uani 1 1 d . . . . .
H21A H 0.4871 0.1064 0.7525 0.083 Uiso 1 1 calc GR . . . .
H21B H 0.3855 0.0652 0.8281 0.083 Uiso 1 1 calc GR . . . .
H21C H 0.5230 0.1303 0.8567 0.083 Uiso 1 1 calc GR . . . .
C5 C 0.6583(7) 0.5570(4) 0.7786(5) 0.0505(17) Uani 1 1 d . . . . .
H5 H 0.6626 0.6117 0.7473 0.061 Uiso 1 1 calc R . . . .
C11 C 0.2380(8) 0.5516(4) 0.4669(4) 0.0497(16) Uani 1 1 d . . . . .
H11A H 0.2416 0.5045 0.4217 0.075 Uiso 1 1 calc GR . . . .
H11B H 0.2826 0.6057 0.4435 0.075 Uiso 1 1 calc GR . . . .
H11C H 0.1322 0.5629 0.4803 0.075 Uiso 1 1 calc GR . . . .
C10 C 0.5159(8) 0.6452(4) 0.5916(5) 0.0502(16) Uani 1 1 d . . . . .
H10A H 0.4993 0.6823 0.6443 0.075 Uiso 1 1 calc GR . . . .
H10B H 0.4809 0.6766 0.5365 0.075 Uiso 1 1 calc GR . . . .
H10C H 0.6244 0.6319 0.5895 0.075 Uiso 1 1 calc GR . . . .
C7 C 0.7478(8) 0.4615(5) 0.9007(5) 0.0552(17) Uani 1 1 d . . . . .
H7 H 0.8113 0.4496 0.9532 0.066 Uiso 1 1 calc R . . . .
C19 C 0.0133(9) 0.3226(5) 0.6816(5) 0.0586(18) Uani 1 1 d . . . . .
H19A H 0.0127 0.3873 0.6860 0.088 Uiso 1 1 calc GR . . . .
H19B H -0.0822 0.2991 0.7023 0.088 Uiso 1 1 calc GR . . . .
H19C H 0.0242 0.3051 0.6187 0.088 Uiso 1 1 calc GR . . . .
C6 C 0.7547(8) 0.5416(4) 0.8601(5) 0.0518(17) Uani 1 1 d . . . . .
H6 H 0.8207 0.5865 0.8841 0.062 Uiso 1 1 calc R . . . .
C2 C 0.3216(7) 0.5250(4) 0.5473(4) 0.0437(14) Uani 1 1 d . . . . .
C20 C 0.2119(10) 0.1478(5) 0.6432(5) 0.060(2) Uani 1 1 d . . . . .
H20A H 0.1378 0.1727 0.5984 0.090 Uiso 1 1 calc GR . . . .
H20B H 0.1767 0.0898 0.6627 0.090 Uiso 1 1 calc GR . . . .
H20C H 0.3102 0.1413 0.6163 0.090 Uiso 1 1 calc GR . . . .
Rh1 Rh 0.3808(6) 0.32414(19) 0.7301(4) 0.0475(10) Uani 0.57(2) 1 d D . P A 2
Cl1 Cl 0.5678(10) 0.2599(5) 0.6369(6) 0.067(2) Uani 0.57(2) 1 d D . 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
Rh01 Cl02 2.400(6) . ?
Rh01 C13 2.236(6) . ?
Rh01 C15 2.278(6) . ?
Rh01 C16 2.156(6) . ?
Rh01 C14 2.284(6) . ?
Rh01 C1 1.968(6) . ?
Rh01 C12 2.218(6) . ?
Rh01 C9 2.047(7) . ?
O1 C1 1.316(7) . ?
O1 C2 1.432(7) . ?
N1 C1 1.367(7) . ?
N1 C3 1.457(8) . ?
N1 C4 1.389(9) . ?
C13 C14 1.468(9) . ?
C13 C12 1.393(8) . ?
C13 C21 1.499(8) . ?
C13 Rh1 2.260(6) . ?
C15 C16 1.417(8) . ?
C15 C14 1.410(8) . ?
C15 C19 1.521(9) . ?
C15 Rh1 2.168(7) . ?
C16 C12 1.453(7) . ?
C16 C18 1.497(8) . ?
C16 Rh1 2.134(6) . ?
C14 C20 1.503(8) . ?
C14 Rh1 2.200(7) . ?
C1 Rh1 1.892(7) . ?
C12 C17 1.509(8) . ?
C12 Rh1 2.278(6) . ?
C9 C8 1.363(10) . ?
C9 C4 1.381(8) . ?
C9 Rh1 2.175(9) . ?
C3 C10 1.506(8) . ?
C3 C2 1.290(9) . ?
C8 H8 0.9500 . ?
C8 C7 1.399(9) . ?
C4 C5 1.372(9) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.456(10) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C11 C2 1.422(9) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C7 H7 0.9500 . ?
C7 C6 1.355(10) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C6 H6 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
Rh1 Cl1 2.415(6) . ?

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
C13 Rh01 Cl02 94.6(3) . . ?
C13 Rh01 C15 61.7(2) . . ?
C13 Rh01 C14 37.9(2) . . ?
C15 Rh01 Cl02 128.0(3) . . ?
C15 Rh01 C14 36.0(2) . . ?
C16 Rh01 Cl02 156.7(3) . . ?
C16 Rh01 C13 63.0(2) . . ?
C16 Rh01 C15 37.1(2) . . ?
C16 Rh01 C14 62.2(2) . . ?
C16 Rh01 C12 38.76(19) . . ?
C14 Rh01 Cl02 96.5(3) . . ?
C1 Rh01 Cl02 91.2(3) . . ?
C1 Rh01 C13 156.9(3) . . ?
C1 Rh01 C15 97.4(3) . . ?
C1 Rh01 C16 107.1(2) . . ?
C1 Rh01 C14 119.2(3) . . ?
C1 Rh01 C12 144.2(3) . . ?
C1 Rh01 C9 77.9(3) . . ?
C12 Rh01 Cl02 124.6(3) . . ?
C12 Rh01 C13 36.4(2) . . ?
C12 Rh01 C15 62.1(2) . . ?
C12 Rh01 C14 62.0(2) . . ?
C9 Rh01 Cl02 89.8(2) . . ?
C9 Rh01 C13 124.4(3) . . ?
C9 Rh01 C15 142.1(3) . . ?
C9 Rh01 C16 107.7(2) . . ?
C9 Rh01 C14 161.4(3) . . ?
C9 Rh01 C12 100.1(2) . . ?
C1 O1 C2 107.8(5) . . ?
C1 N1 C3 107.0(5) . . ?
C1 N1 C4 115.3(5) . . ?
C4 N1 C3 137.7(5) . . ?
C14 C13 Rh01 72.8(3) . . ?
C14 C13 C21 123.6(6) . . ?
C14 C13 Rh1 68.6(3) . . ?
C12 C13 Rh01 71.1(3) . . ?
C12 C13 C14 108.3(5) . . ?
C12 C13 C21 128.1(6) . . ?
C12 C13 Rh1 72.8(3) . . ?
C21 C13 Rh01 124.4(4) . . ?
C21 C13 Rh1 126.6(4) . . ?
C16 C15 Rh01 66.7(3) . . ?
C16 C15 C19 125.3(5) . . ?
C16 C15 Rh1 69.5(3) . . ?
C14 C15 Rh01 72.2(3) . . ?
C14 C15 C16 108.6(5) . . ?
C14 C15 C19 126.1(6) . . ?
C14 C15 Rh1 72.4(3) . . ?
C19 C15 Rh01 127.5(4) . . ?
C19 C15 Rh1 124.6(5) . . ?
C15 C16 Rh01 76.1(3) . . ?
C15 C16 C12 107.9(5) . . ?
C15 C16 C18 127.0(5) . . ?
C15 C16 Rh1 72.1(3) . . ?
C12 C16 Rh01 72.9(3) . . ?
C12 C16 C18 123.5(5) . . ?
C12 C16 Rh1 76.2(3) . . ?
C18 C16 Rh01 128.2(4) . . ?
C18 C16 Rh1 129.0(4) . . ?
C13 C14 Rh01 69.3(3) . . ?
C13 C14 C20 124.5(6) . . ?
C13 C14 Rh1 73.0(3) . . ?
C15 C14 Rh01 71.8(3) . . ?
C15 C14 C13 107.1(5) . . ?
C15 C14 C20 128.3(6) . . ?
C15 C14 Rh1 69.9(3) . . ?
C20 C14 Rh01 125.3(4) . . ?
C20 C14 Rh1 123.6(4) . . ?
O1 C1 Rh01 133.0(5) . . ?
O1 C1 N1 109.1(5) . . ?
O1 C1 Rh1 128.7(5) . . ?
N1 C1 Rh01 117.7(5) . . ?
N1 C1 Rh1 122.1(5) . . ?
C13 C12 Rh01 72.5(3) . . ?
C13 C12 C16 107.6(5) . . ?
C13 C12 C17 128.5(5) . . ?
C13 C12 Rh1 71.4(3) . . ?
C16 C12 Rh01 68.3(3) . . ?
C16 C12 C17 123.7(5) . . ?
C16 C12 Rh1 65.5(3) . . ?
C17 C12 Rh01 127.4(4) . . ?
C17 C12 Rh1 131.1(4) . . ?
C8 C9 Rh01 125.6(5) . . ?
C8 C9 C4 119.0(6) . . ?
C8 C9 Rh1 128.5(5) . . ?
C4 C9 Rh01 115.4(5) . . ?
C4 C9 Rh1 112.5(5) . . ?
N1 C3 C10 121.5(6) . . ?
C2 C3 N1 106.4(5) . . ?
C2 C3 C10 132.1(6) . . ?
C9 C8 H8 119.3 . . ?
C9 C8 C7 121.4(7) . . ?
C7 C8 H8 119.3 . . ?
C9 C4 N1 113.5(6) . . ?
C5 C4 N1 125.1(6) . . ?
C5 C4 C9 121.4(7) . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C13 C21 H21A 109.5 . . ?
C13 C21 H21B 109.5 . . ?
C13 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C4 C5 H5 120.4 . . ?
C4 C5 C6 119.1(6) . . ?
C6 C5 H5 120.4 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C2 C11 H11A 109.5 . . ?
C2 C11 H11B 109.5 . . ?
C2 C11 H11C 109.5 . . ?
C3 C10 H10A 109.5 . . ?
C3 C10 H10B 109.5 . . ?
C3 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C7 H7 119.7 . . ?
C6 C7 C8 120.7(7) . . ?
C6 C7 H7 119.7 . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.2(6) . . ?
C7 C6 H6 120.9 . . ?
C3 C2 O1 109.8(5) . . ?
C3 C2 C11 134.7(6) . . ?
C11 C2 O1 115.5(6) . . ?
C14 C20 H20A 109.5 . . ?
C14 C20 H20B 109.5 . . ?
C14 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C13 Rh1 C12 35.7(2) . . ?
C13 Rh1 Cl1 93.5(2) . . ?
C15 Rh1 C13 63.0(2) . . ?
C15 Rh1 C14 37.6(2) . . ?
C15 Rh1 C12 62.9(2) . . ?
C15 Rh1 C9 140.8(3) . . ?
C15 Rh1 Cl1 128.4(3) . . ?
C16 Rh1 C13 62.9(2) . . ?
C16 Rh1 C15 38.5(2) . . ?
C16 Rh1 C14 63.9(2) . . ?
C16 Rh1 C12 38.27(19) . . ?
C16 Rh1 C9 104.0(3) . . ?
C16 Rh1 Cl1 156.0(3) . . ?
C14 Rh1 C13 38.4(2) . . ?
C14 Rh1 C12 62.3(2) . . ?
C14 Rh1 Cl1 95.1(3) . . ?
C1 Rh1 C13 165.4(4) . . ?
C1 Rh1 C15 103.6(4) . . ?
C1 Rh1 C16 110.9(3) . . ?
C1 Rh1 C14 127.3(4) . . ?
C1 Rh1 C12 145.4(3) . . ?
C1 Rh1 C9 76.4(3) . . ?
C1 Rh1 Cl1 90.9(3) . . ?
C12 Rh1 Cl1 122.9(3) . . ?
C9 Rh1 C13 117.4(4) . . ?
C9 Rh1 C14 155.3(4) . . ?
C9 Rh1 C12 94.5(3) . . ?
C9 Rh1 Cl1 90.5(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Rh01 C13 C14 C15 -62.2(4) . . . . ?
Rh01 C13 C14 C20 119.3(6) . . . . ?
Rh01 C13 C12 C16 59.6(3) . . . . ?
Rh01 C13 C12 C17 -124.3(6) . . . . ?
Rh01 C15 C16 C12 -66.6(3) . . . . ?
Rh01 C15 C16 C18 127.7(6) . . . . ?
Rh01 C15 C14 C13 60.6(3) . . . . ?
Rh01 C15 C14 C20 -121.0(6) . . . . ?
Rh01 C16 C12 C13 -62.2(4) . . . . ?
Rh01 C16 C12 C17 121.4(5) . . . . ?
Rh01 C9 C8 C7 -177.6(5) . . . . ?
Rh01 C9 C4 N1 -0.8(6) . . . . ?
Rh01 C9 C4 C5 178.1(4) . . . . ?
O1 C1 Rh1 C13 -19.8(14) . . . . ?
O1 C1 Rh1 C15 -42.3(6) . . . . ?
O1 C1 Rh1 C16 -82.0(6) . . . . ?
O1 C1 Rh1 C14 -9.4(7) . . . . ?
O1 C1 Rh1 C12 -103.9(8) . . . . ?
O1 C1 Rh1 C9 178.0(5) . . . . ?
O1 C1 Rh1 Cl1 87.7(5) . . . . ?
N1 C1 Rh1 C13 163.9(9) . . . . ?
N1 C1 Rh1 C15 141.5(5) . . . . ?
N1 C1 Rh1 C16 101.8(5) . . . . ?
N1 C1 Rh1 C14 174.3(4) . . . . ?
N1 C1 Rh1 C12 79.8(8) . . . . ?
N1 C1 Rh1 C9 1.8(4) . . . . ?
N1 C1 Rh1 Cl1 -88.5(5) . . . . ?
N1 C3 C2 O1 0.0(6) . . . . ?
N1 C3 C2 C11 179.3(6) . . . . ?
N1 C4 C5 C6 179.4(5) . . . . ?
C15 C16 C12 Rh01 68.7(4) . . . . ?
C15 C16 C12 C13 6.5(6) . . . . ?
C15 C16 C12 C17 -169.9(5) . . . . ?
C15 C16 C12 Rh1 65.7(4) . . . . ?
C16 C15 C14 Rh01 -56.9(4) . . . . ?
C16 C15 C14 C13 3.7(6) . . . . ?
C16 C15 C14 C20 -177.9(6) . . . . ?
C16 C15 C14 Rh1 -60.3(4) . . . . ?
C14 C13 C12 Rh01 -63.7(4) . . . . ?
C14 C13 C12 C16 -4.2(6) . . . . ?
C14 C13 C12 C17 172.0(5) . . . . ?
C14 C13 C12 Rh1 -59.7(4) . . . . ?
C14 C15 C16 Rh01 60.3(4) . . . . ?
C14 C15 C16 C12 -6.3(6) . . . . ?
C14 C15 C16 C18 -172.0(5) . . . . ?
C14 C15 C16 Rh1 62.2(4) . . . . ?
C1 O1 C2 C3 -0.5(6) . . . . ?
C1 O1 C2 C11 180.0(5) . . . . ?
C1 N1 C3 C10 -177.2(5) . . . . ?
C1 N1 C3 C2 0.6(6) . . . . ?
C1 N1 C4 C9 2.7(7) . . . . ?
C1 N1 C4 C5 -176.1(5) . . . . ?
C12 C13 C14 Rh01 62.6(4) . . . . ?
C12 C13 C14 C15 0.4(6) . . . . ?
C12 C13 C14 C20 -178.1(5) . . . . ?
C12 C13 C14 Rh1 62.4(4) . . . . ?
C9 C8 C7 C6 -2.2(11) . . . . ?
C9 C4 C5 C6 0.7(9) . . . . ?
C3 N1 C1 Rh01 175.5(4) . . . . ?
C3 N1 C1 O1 -0.9(6) . . . . ?
C3 N1 C1 Rh1 175.9(4) . . . . ?
C3 N1 C4 C9 -176.0(5) . . . . ?
C3 N1 C4 C5 5.2(10) . . . . ?
C8 C9 C4 N1 177.0(5) . . . . ?
C8 C9 C4 C5 -4.1(9) . . . . ?
C8 C7 C6 C5 -1.3(10) . . . . ?
C4 N1 C1 Rh01 -3.6(6) . . . . ?
C4 N1 C1 O1 180.0(4) . . . . ?
C4 N1 C1 Rh1 -3.2(7) . . . . ?
C4 N1 C3 C10 1.6(9) . . . . ?
C4 N1 C3 C2 179.4(6) . . . . ?
C4 C9 C8 C7 4.9(9) . . . . ?
C4 C5 C6 C7 2.1(9) . . . . ?
C18 C16 C12 Rh01 -124.9(5) . . . . ?
C18 C16 C12 C13 172.8(5) . . . . ?
C18 C16 C12 C17 -3.6(8) . . . . ?
C18 C16 C12 Rh1 -128.0(6) . . . . ?
C21 C13 C14 Rh01 -120.3(5) . . . . ?
C21 C13 C14 C15 177.5(5) . . . . ?
C21 C13 C14 C20 -1.0(8) . . . . ?
C21 C13 C14 Rh1 -120.5(5) . . . . ?
C21 C13 C12 Rh01 119.4(6) . . . . ?
C21 C13 C12 C16 178.9(5) . . . . ?
C21 C13 C12 C17 -4.9(9) . . . . ?
C21 C13 C12 Rh1 123.4(6) . . . . ?
C10 C3 C2 O1 177.4(5) . . . . ?
C10 C3 C2 C11 -3.2(12) . . . . ?
C19 C15 C16 Rh01 -120.5(6) . . . . ?
C19 C15 C16 C12 173.0(5) . . . . ?
C19 C15 C16 C18 7.2(9) . . . . ?
C19 C15 C16 Rh1 -118.6(6) . . . . ?
C19 C15 C14 Rh01 123.8(6) . . . . ?
C19 C15 C14 C13 -175.6(6) . . . . ?
C19 C15 C14 C20 2.9(10) . . . . ?
C19 C15 C14 Rh1 120.4(6) . . . . ?
C2 O1 C1 Rh01 -174.8(4) . . . . ?
C2 O1 C1 N1 0.9(6) . . . . ?
C2 O1 C1 Rh1 -175.7(4) . . . . ?
Rh1 C13 C14 C15 -62.0(4) . . . . ?
Rh1 C13 C14 C20 119.5(6) . . . . ?
Rh1 C13 C12 C16 55.5(4) . . . . ?
Rh1 C13 C12 C17 -128.3(6) . . . . ?
Rh1 C15 C16 C12 -68.5(4) . . . . ?
Rh1 C15 C16 C18 125.8(6) . . . . ?
Rh1 C15 C14 C13 64.0(4) . . . . ?
Rh1 C15 C14 C20 -117.6(6) . . . . ?
Rh1 C16 C12 C13 -59.2(4) . . . . ?
Rh1 C16 C12 C17 124.4(5) . . . . ?
Rh1 C9 C8 C7 -177.1(5) . . . . ?
Rh1 C9 C4 N1 -1.3(6) . . . . ?
Rh1 C9 C4 C5 177.5(5) . . . . ?

_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_final1_a
_database_code_depnum_ccdc_archive 'CCDC 2365214'
loop_
_audit_author_name
_audit_author_address
'Samim Sohel Rana'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-24
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'F6 P, C36 H23 F3 N O, 0.5[CH2Cl2]'
_chemical_formula_sum            'C36.50 H24 Cl F9 N O P'
_chemical_formula_weight         729.99
_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'
Cl Cl 0.1484 0.1585 '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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.5509(16)
_cell_length_b                   15.3261(17)
_cell_length_c                   15.5887(17)
_cell_angle_alpha                90
_cell_angle_beta                 109.068(4)
_cell_angle_gamma                90
_cell_volume                     3285.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2306
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      27.24
_cell_measurement_theta_min      2.69
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.936
_exptl_absorpt_coefficient_mu    0.248
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.4221
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1563 before and 0.1164 after correction.
The Ratio of minimum to maximum transmission is 0.5658.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.476
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1484
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1743
_diffrn_reflns_av_unetI/netI     0.1090
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            90788
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.052
_diffrn_reflns_theta_min         2.129
_diffrn_ambient_temperature      140.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5198
_reflns_number_total             9571
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.454
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     433
_refine_ls_number_reflns         9571
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.0603
_refine_ls_restrained_S_all      1.008
_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)+(0.0704P)²+1.5123P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1493
_refine_ls_wR_factor_ref         0.1896
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C2(H2), C20(H20), C22(H22), C6(H6), C29(H29), C18(H18), C21(H21),
 C14(H14), C25(H25), C27(H27), C28(H28), C36(H36), C26(H26), C24(H24), C23(H23),
  C16(H16), C17(H17), C32(H32), C35(H35), C15(H15), C33(H33), C34(H34)
;
_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
P001 P 0.63925(5) 0.83399(4) 0.85833(4) 0.03561(17) Uani 1 1 d . . . . .
O2 O 0.63058(11) 0.82703(10) 0.55692(10) 0.0292(3) Uani 1 1 d . . . . .
F7 F 0.59565(14) 0.83095(11) 0.75015(10) 0.0551(4) Uani 1 1 d . . . . .
F8 F 0.60309(13) 0.93153(10) 0.85658(10) 0.0510(4) Uani 1 1 d . . . . .
F9 F 0.53773(13) 0.80029(13) 0.86355(13) 0.0630(5) Uani 1 1 d . . . . .
F4 F 0.68253(14) 0.83623(12) 0.96605(10) 0.0623(5) Uani 1 1 d . . . . .
F1 F 0.74359(16) 0.32983(11) 0.77118(13) 0.0745(6) Uani 1 1 d . . . . .
N1 N 0.61507(13) 0.70365(12) 0.62101(11) 0.0261(4) Uani 1 1 d . . . . .
F6 F 0.73959(13) 0.86716(14) 0.85167(13) 0.0696(6) Uani 1 1 d . . . . .
F5 F 0.67471(16) 0.73552(12) 0.85971(13) 0.0715(6) Uani 1 1 d . . . . .
F2 F 0.73351(18) 0.38537(13) 0.89044(14) 0.0841(7) Uani 1 1 d . . . . .
F3 F 0.86283(14) 0.39965(13) 0.86011(18) 0.0945(8) Uani 1 1 d . . . . .
C37 C 0.67751(16) 0.76463(14) 0.61309(14) 0.0273(4) Uani 1 1 d . . . . .
C9 C 0.77738(16) 0.76776(14) 0.66166(14) 0.0275(4) Uani 1 1 d . . . . .
C1 C 0.64957(16) 0.62881(14) 0.67297(14) 0.0275(4) Uani 1 1 d . . . . .
C13 C 0.42886(16) 0.68392(15) 0.56067(15) 0.0310(5) Uani 1 1 d . . . . .
C8 C 0.81293(16) 0.70053(14) 0.72119(15) 0.0281(4) Uani 1 1 d . . . . .
C12 C 0.51977(16) 0.73067(14) 0.56744(14) 0.0277(5) Uani 1 1 d . . . . .
C3 C 0.62854(17) 0.48550(15) 0.72298(16) 0.0333(5) Uani 1 1 d . . . . .
H3 H 0.5879 0.4373 0.7239 0.040 Uiso 1 1 calc R U . . .
C19 C 0.46816(17) 0.86611(15) 0.46354(15) 0.0307(5) Uani 1 1 d . . . . .
C11 C 0.53208(16) 0.80584(15) 0.52819(14) 0.0284(5) Uani 1 1 d . . . . .
C2 C 0.58991(17) 0.55807(14) 0.67380(16) 0.0315(5) Uani 1 1 d . . . . .
H2 H 0.5225 0.5603 0.6402 0.038 Uiso 1 1 calc R U . . .
C30 C 0.83346(16) 0.84393(14) 0.64760(15) 0.0291(5) Uani 1 1 d . . . . .
C7 C 0.75025(16) 0.62778(14) 0.72364(14) 0.0279(5) Uani 1 1 d . . . . .
C4 C 0.72837(17) 0.48184(15) 0.77236(16) 0.0325(5) Uani 1 1 d . . . . .
C20 C 0.37043(18) 0.87218(17) 0.45441(17) 0.0396(6) Uani 1 1 d . . . . .
H20 H 0.3440 0.8369 0.4907 0.048 Uiso 1 1 calc R U . . .
C22 C 0.34894(19) 0.98133(17) 0.33918(17) 0.0398(6) Uani 1 1 d . . . . .
H22 H 0.3080 1.0205 0.2963 0.048 Uiso 1 1 calc R U . . .
C6 C 0.78723(17) 0.55146(15) 0.77282(15) 0.0309(5) Uani 1 1 d . . . . .
H6 H 0.8544 0.5482 0.8070 0.037 Uiso 1 1 calc R U . . .
C29 C 0.88529(18) 0.89758(16) 0.71958(17) 0.0364(5) Uani 1 1 d . . . . .
H29 H 0.8856 0.8851 0.7794 0.044 Uiso 1 1 calc R U . . .
C18 C 0.39201(19) 0.68680(17) 0.63200(18) 0.0393(6) Uani 1 1 d . . . . .
H18 H 0.4253 0.7183 0.6857 0.047 Uiso 1 1 calc R U . . .
C31 C 0.91498(17) 0.70344(15) 0.78492(17) 0.0341(5) Uani 1 1 d . . . . .
C21 C 0.31129(19) 0.93011(18) 0.39182(18) 0.0440(6) Uani 1 1 d . . . . .
H21 H 0.2442 0.9343 0.3854 0.053 Uiso 1 1 calc R U . . .
C5 C 0.7676(2) 0.39977(17) 0.82333(18) 0.0411(6) Uani 1 1 d . . . . .
C14 C 0.38033(19) 0.63765(19) 0.48216(17) 0.0429(6) Uani 1 1 d . . . . .
H14 H 0.4056 0.6356 0.4332 0.052 Uiso 1 1 calc R U . . .
C25 C 0.83285(18) 0.86439(16) 0.56046(17) 0.0372(5) Uani 1 1 d . . . . .
H25 H 0.7970 0.8293 0.5105 0.045 Uiso 1 1 calc R U . . .
C27 C 0.93594(18) 0.98785(17) 0.6182(2) 0.0438(6) Uani 1 1 d . . . . .
H27 H 0.9712 1.0368 0.6082 0.053 Uiso 1 1 calc R U . . .
C28 C 0.93601(18) 0.96850(17) 0.70432(19) 0.0424(6) Uani 1 1 d . . . . .
H28 H 0.9714 1.0044 0.7538 0.051 Uiso 1 1 calc R U . . .
C36 C 0.9310(2) 0.70929(17) 0.87731(17) 0.0411(6) Uani 1 1 d . . . . .
H36 H 0.8774 0.7061 0.8993 0.049 Uiso 1 1 calc R U . . .
C26 C 0.88445(19) 0.93583(17) 0.54628(18) 0.0412(6) Uani 1 1 d . . . . .
H26 H 0.8844 0.9491 0.4867 0.049 Uiso 1 1 calc R U . . .
C24 C 0.50646(18) 0.91823(17) 0.41049(17) 0.0392(6) Uani 1 1 d . . . . .
H24 H 0.5735 0.9144 0.4166 0.047 Uiso 1 1 calc R U . . .
C23 C 0.44640(19) 0.97582(18) 0.34858(17) 0.0427(6) Uani 1 1 d . . . . .
H23 H 0.4725 1.0117 0.3125 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2585(2) 0.5971(2) 0.5468(2) 0.0593(8) Uani 1 1 d . . . . .
H16 H 0.2002 0.5668 0.5424 0.071 Uiso 1 1 calc R U . . .
C17 C 0.3064(2) 0.64349(19) 0.6245(2) 0.0482(7) Uani 1 1 d . . . . .
H17 H 0.2804 0.6457 0.6730 0.058 Uiso 1 1 calc R U . . .
C32 C 0.9941(2) 0.70596(18) 0.7535(2) 0.0482(7) Uani 1 1 d . . . . .
H32 H 0.9846 0.7008 0.6905 0.058 Uiso 1 1 calc R U . . .
C35 C 1.0244(2) 0.71981(19) 0.9383(2) 0.0563(8) Uani 1 1 d . . . . .
H35 H 1.0344 0.7249 1.0014 0.068 Uiso 1 1 calc R U . . .
C15 C 0.2948(2) 0.5946(2) 0.4762(2) 0.0597(8) Uani 1 1 d . . . . .
H15 H 0.2611 0.5631 0.4226 0.072 Uiso 1 1 calc R U . . .
C33 C 1.0884(2) 0.7162(2) 0.8158(3) 0.0651(10) Uani 1 1 d . . . . .
H33 H 1.1428 0.7185 0.7948 0.078 Uiso 1 1 calc R U . . .
C34 C 1.1020(2) 0.7229(2) 0.9070(3) 0.0656(10) Uani 1 1 d . . . . .
H34 H 1.1658 0.7297 0.9487 0.079 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
P001 F7 1.5967(16) . ?
P001 F8 1.5821(16) . ?
P001 F9 1.5917(18) . ?
P001 F4 1.5895(16) . ?
P001 F6 1.5812(18) . ?
P001 F5 1.5929(18) . ?
O2 C37 1.325(3) . ?
O2 C11 1.393(3) . ?
F1 C5 1.322(3) . ?
N1 C37 1.337(3) . ?
N1 C1 1.399(3) . ?
N1 C12 1.427(3) . ?
F2 C5 1.315(3) . ?
F3 C5 1.315(3) . ?
C37 C9 1.403(3) . ?
C9 C8 1.370(3) . ?
C9 C30 1.481(3) . ?
C1 C2 1.392(3) . ?
C1 C7 1.419(3) . ?
C13 C12 1.477(3) . ?
C13 C18 1.384(3) . ?
C13 C14 1.391(3) . ?
C8 C7 1.449(3) . ?
C8 C31 1.493(3) . ?
C12 C11 1.344(3) . ?
C3 H3 0.9500 . ?
C3 C2 1.364(3) . ?
C3 C4 1.405(3) . ?
C19 C11 1.457(3) . ?
C19 C20 1.385(3) . ?
C19 C24 1.391(3) . ?
C2 H2 0.9500 . ?
C30 C29 1.397(3) . ?
C30 C25 1.391(3) . ?
C7 C6 1.406(3) . ?
C4 C6 1.367(3) . ?
C4 C5 1.498(3) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(3) . ?
C22 H22 0.9500 . ?
C22 C21 1.372(4) . ?
C22 C23 1.380(4) . ?
C6 H6 0.9500 . ?
C29 H29 0.9500 . ?
C29 C28 1.377(3) . ?
C18 H18 0.9500 . ?
C18 C17 1.383(4) . ?
C31 C36 1.385(3) . ?
C31 C32 1.391(4) . ?
C21 H21 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.384(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(4) . ?
C27 C26 1.380(4) . ?
C28 H28 0.9500 . ?
C36 H36 0.9500 . ?
C36 C35 1.391(4) . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C24 C23 1.387(3) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.381(4) . ?
C16 C15 1.369(5) . ?
C17 H17 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.407(4) . ?
C35 H35 0.9500 . ?
C35 C34 1.369(5) . ?
C15 H15 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.373(5) . ?
C34 H34 0.9500 . ?

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
F8 P001 F7 89.67(9) . . ?
F8 P001 F9 89.91(10) . . ?
F8 P001 F4 90.71(9) . . ?
F8 P001 F5 179.51(12) . . ?
F9 P001 F7 89.39(10) . . ?
F9 P001 F5 89.65(11) . . ?
F4 P001 F7 179.56(11) . . ?
F4 P001 F9 90.40(10) . . ?
F4 P001 F5 89.51(10) . . ?
F6 P001 F7 89.82(10) . . ?
F6 P001 F8 90.24(11) . . ?
F6 P001 F9 179.20(11) . . ?
F6 P001 F4 90.38(11) . . ?
F6 P001 F5 90.20(12) . . ?
F5 P001 F7 90.10(10) . . ?
C37 O2 C11 107.34(17) . . ?
C37 N1 C1 120.03(18) . . ?
C37 N1 C12 107.63(18) . . ?
C1 N1 C12 132.31(18) . . ?
O2 C37 N1 110.27(19) . . ?
O2 C37 C9 123.4(2) . . ?
N1 C37 C9 126.1(2) . . ?
C37 C9 C30 118.07(19) . . ?
C8 C9 C37 115.8(2) . . ?
C8 C9 C30 126.1(2) . . ?
N1 C1 C7 116.18(19) . . ?
C2 C1 N1 122.5(2) . . ?
C2 C1 C7 121.3(2) . . ?
C18 C13 C12 120.0(2) . . ?
C18 C13 C14 120.3(2) . . ?
C14 C13 C12 119.7(2) . . ?
C9 C8 C7 119.7(2) . . ?
C9 C8 C31 120.1(2) . . ?
C7 C8 C31 120.21(19) . . ?
N1 C12 C13 125.27(19) . . ?
C11 C12 N1 105.47(19) . . ?
C11 C12 C13 129.2(2) . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(2) . . ?
C4 C3 H3 119.9 . . ?
C20 C19 C11 121.1(2) . . ?
C20 C19 C24 119.8(2) . . ?
C24 C19 C11 119.1(2) . . ?
O2 C11 C19 115.60(19) . . ?
C12 C11 O2 109.25(19) . . ?
C12 C11 C19 135.1(2) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 C1 119.8(2) . . ?
C3 C2 H2 120.1 . . ?
C29 C30 C9 121.6(2) . . ?
C25 C30 C9 119.6(2) . . ?
C25 C30 C29 118.8(2) . . ?
C1 C7 C8 121.4(2) . . ?
C6 C7 C1 117.0(2) . . ?
C6 C7 C8 121.5(2) . . ?
C3 C4 C5 118.1(2) . . ?
C6 C4 C3 120.4(2) . . ?
C6 C4 C5 121.5(2) . . ?
C19 C20 H20 120.2 . . ?
C19 C20 C21 119.6(2) . . ?
C21 C20 H20 120.2 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 119.9(2) . . ?
C23 C22 H22 120.0 . . ?
C7 C6 H6 119.4 . . ?
C4 C6 C7 121.3(2) . . ?
C4 C6 H6 119.4 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(2) . . ?
C28 C29 H29 119.8 . . ?
C13 C18 H18 120.3 . . ?
C17 C18 C13 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C36 C31 C8 119.1(2) . . ?
C36 C31 C32 119.1(2) . . ?
C32 C31 C8 121.6(2) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
F1 C5 C4 112.1(2) . . ?
F2 C5 F1 105.1(2) . . ?
F2 C5 F3 105.7(2) . . ?
F2 C5 C4 112.7(2) . . ?
F3 C5 F1 107.2(2) . . ?
F3 C5 C4 113.4(2) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C30 C25 H25 119.9 . . ?
C26 C25 C30 120.2(2) . . ?
C26 C25 H25 119.9 . . ?
C28 C27 H27 120.1 . . ?
C28 C27 C26 119.7(2) . . ?
C26 C27 H27 120.1 . . ?
C29 C28 H28 119.7 . . ?
C27 C28 C29 120.6(2) . . ?
C27 C28 H28 119.7 . . ?
C31 C36 H36 119.6 . . ?
C31 C36 C35 120.8(3) . . ?
C35 C36 H36 119.6 . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C19 C24 H24 120.1 . . ?
C23 C24 C19 119.7(2) . . ?
C23 C24 H24 120.1 . . ?
C22 C23 C24 120.3(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 C18 120.3(3) . . ?
C16 C17 H17 119.9 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.5(3) . . ?
C33 C32 H32 120.2 . . ?
C36 C35 H35 120.1 . . ?
C34 C35 C36 119.8(3) . . ?
C34 C35 H35 120.1 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.0(3) . . ?
C34 C33 H33 120.0 . . ?
C35 C34 C33 120.6(3) . . ?
C35 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 C37 C9 C8 175.9(2) . . . . ?
O2 C37 C9 C30 -1.5(3) . . . . ?
N1 C37 C9 C8 1.2(3) . . . . ?
N1 C37 C9 C30 -176.1(2) . . . . ?
N1 C1 C2 C3 177.4(2) . . . . ?
N1 C1 C7 C8 0.1(3) . . . . ?
N1 C1 C7 C6 -177.02(18) . . . . ?
N1 C12 C11 O2 -1.3(2) . . . . ?
N1 C12 C11 C19 177.0(2) . . . . ?
C37 O2 C11 C12 0.2(2) . . . . ?
C37 O2 C11 C19 -178.48(18) . . . . ?
C37 N1 C1 C2 -171.1(2) . . . . ?
C37 N1 C1 C7 7.4(3) . . . . ?
C37 N1 C12 C13 -177.0(2) . . . . ?
C37 N1 C12 C11 1.9(2) . . . . ?
C37 C9 C8 C7 6.4(3) . . . . ?
C37 C9 C8 C31 -172.0(2) . . . . ?
C37 C9 C30 C29 122.1(2) . . . . ?
C37 C9 C30 C25 -56.2(3) . . . . ?
C9 C8 C7 C1 -7.1(3) . . . . ?
C9 C8 C7 C6 169.8(2) . . . . ?
C9 C8 C31 C36 114.2(3) . . . . ?
C9 C8 C31 C32 -61.7(3) . . . . ?
C9 C30 C29 C28 -179.3(2) . . . . ?
C9 C30 C25 C26 179.6(2) . . . . ?
C1 N1 C37 O2 176.23(17) . . . . ?
C1 N1 C37 C9 -8.5(3) . . . . ?
C1 N1 C12 C13 5.3(4) . . . . ?
C1 N1 C12 C11 -175.8(2) . . . . ?
C1 C7 C6 C4 -0.6(3) . . . . ?
C13 C12 C11 O2 177.5(2) . . . . ?
C13 C12 C11 C19 -4.1(4) . . . . ?
C13 C18 C17 C16 0.6(4) . . . . ?
C13 C14 C15 C16 -0.3(5) . . . . ?
C8 C9 C30 C29 -55.0(3) . . . . ?
C8 C9 C30 C25 126.8(3) . . . . ?
C8 C7 C6 C4 -177.7(2) . . . . ?
C8 C31 C36 C35 -174.3(2) . . . . ?
C8 C31 C32 C33 174.6(2) . . . . ?
C12 N1 C37 O2 -1.8(2) . . . . ?
C12 N1 C37 C9 173.4(2) . . . . ?
C12 N1 C1 C2 6.4(3) . . . . ?
C12 N1 C1 C7 -175.1(2) . . . . ?
C12 C13 C18 C17 179.4(2) . . . . ?
C12 C13 C14 C15 -179.5(3) . . . . ?
C3 C4 C6 C7 -0.7(3) . . . . ?
C3 C4 C5 F1 52.3(3) . . . . ?
C3 C4 C5 F2 -66.1(3) . . . . ?
C3 C4 C5 F3 173.9(2) . . . . ?
C19 C20 C21 C22 -0.1(4) . . . . ?
C19 C24 C23 C22 -0.3(4) . . . . ?
C11 O2 C37 N1 1.1(2) . . . . ?
C11 O2 C37 C9 -174.3(2) . . . . ?
C11 C19 C20 C21 -179.7(2) . . . . ?
C11 C19 C24 C23 179.9(2) . . . . ?
C2 C1 C7 C8 178.5(2) . . . . ?
C2 C1 C7 C6 1.4(3) . . . . ?
C2 C3 C4 C6 1.2(3) . . . . ?
C2 C3 C4 C5 -178.5(2) . . . . ?
C30 C9 C8 C7 -176.5(2) . . . . ?
C30 C9 C8 C31 5.1(3) . . . . ?
C30 C29 C28 C27 0.4(4) . . . . ?
C30 C25 C26 C27 -0.7(4) . . . . ?
C7 C1 C2 C3 -1.0(3) . . . . ?
C7 C8 C31 C36 -64.2(3) . . . . ?
C7 C8 C31 C32 120.0(3) . . . . ?
C4 C3 C2 C1 -0.3(3) . . . . ?
C20 C19 C11 O2 -156.5(2) . . . . ?
C20 C19 C11 C12 25.3(4) . . . . ?
C20 C19 C24 C23 -0.2(4) . . . . ?
C6 C4 C5 F1 -127.3(3) . . . . ?
C6 C4 C5 F2 114.3(3) . . . . ?
C6 C4 C5 F3 -5.7(4) . . . . ?
C29 C30 C25 C26 1.2(4) . . . . ?
C18 C13 C12 N1 74.2(3) . . . . ?
C18 C13 C12 C11 -104.4(3) . . . . ?
C18 C13 C14 C15 0.0(4) . . . . ?
C31 C8 C7 C1 171.2(2) . . . . ?
C31 C8 C7 C6 -11.8(3) . . . . ?
C31 C36 C35 C34 -1.2(4) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C21 C22 C23 C24 0.5(4) . . . . ?
C5 C4 C6 C7 178.9(2) . . . . ?
C14 C13 C12 N1 -106.2(3) . . . . ?
C14 C13 C12 C11 75.2(3) . . . . ?
C14 C13 C18 C17 -0.2(4) . . . . ?
C25 C30 C29 C28 -1.0(4) . . . . ?
C28 C27 C26 C25 0.1(4) . . . . ?
C36 C31 C32 C33 -1.3(4) . . . . ?
C36 C35 C34 C33 0.4(5) . . . . ?
C26 C27 C28 C29 0.1(4) . . . . ?
C24 C19 C11 O2 23.5(3) . . . . ?
C24 C19 C11 C12 -154.8(3) . . . . ?
C24 C19 C20 C21 0.3(4) . . . . ?
C23 C22 C21 C20 -0.4(4) . . . . ?
C17 C16 C15 C14 0.7(5) . . . . ?
C32 C31 C36 C35 1.6(4) . . . . ?
C32 C33 C34 C35 -0.1(5) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 82 electrons were 
found in a volume of 372Å³ in 1 void per unit cell. 
This is consistent with the presence of 
0.5[CH2Cl2] per formula unit 
which account for 84 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 186.1 41.2 '1 CH2Cl2'
2 0.000 0.500 0.500 186.1 41.2 '1 CH2Cl2'

_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_f2_a
_database_code_depnum_ccdc_archive 'CCDC 2365215'
loop_
_audit_author_name
_audit_author_address
'Samim Sohel Rana'
;Indian Institute of Science Education and Research Bhopal
India
;
_audit_update_record             
;
2024-09-02 deposited with the CCDC.	2024-09-03 downloaded from the CCDC.
;
_audit_creation_date             2024-08-18
_audit_creation_method           
;
Olex2 1.5-beta
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(F6 P), 2(C26 H22 N O2), 0.7(C3 H7)'
_chemical_formula_sum            'C54.10 H46.90 F12 N2 O4 P2'
_chemical_formula_weight         1078.97
_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'
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      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   32.0534(18)
_cell_length_b                   32.0534(18)
_cell_length_c                   19.7407(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20282(3)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    2543
_cell_measurement_temperature    140.00
_cell_measurement_theta_max      21.37
_cell_measurement_theta_min      2.51
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.178
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.3362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1555 before and 0.0918 after correction.
The Ratio of minimum to maximum transmission is 0.4512.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             8888
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1796
_diffrn_reflns_av_unetI/netI     0.1203
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            53681
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.115
_diffrn_reflns_theta_max         25.115
_diffrn_reflns_theta_min         1.756
_diffrn_ambient_temperature      140.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4754
_reflns_number_total             9001
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.949
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     683
_refine_ls_number_reflns         9001
_refine_ls_number_restraints     44
_refine_ls_R_factor_all          0.1544
_refine_ls_R_factor_gt           0.0793
_refine_ls_restrained_S_all      1.030
_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)+(0.1089P)²+64.0830P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1963
_refine_ls_wR_factor_ref         0.2538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C55-C54 = C54-C53
 1.52 with sigma of 0.02
 C55-C55_$1
 1.52 with sigma of 0.02
 C55-C53
 2.53 with sigma of 0.04
 C55-C54 \\sim C54-C53
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C55 \\sim C54 \\sim C53: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08 within 2A
Uanis(C55) \\sim Ueq, Uanis(C54) \\sim Ueq, Uanis(C53) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
4. Rigid body (RIGU) restrains
 C55, C54, C53
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: C55(0.7) H55A(0.7) H55B(0.7) C54(0.7) H54A(0.7) H54B(0.7) C53(0.7)
 H53A(0.7) H53B(0.7) H53C(0.7)
6.a Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C54(H54A,H54B)
6.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C5(H5), C30(H30), C7(H7), C46(H46), C47(H47), C21(H21), C33(H33),
 C49(H49), C32(H32), C42(H42), C45(H45), C44(H44), C15(H15), C25(H25), C43(H43),
  C51(H51), C22(H22), C52(H52), C19(H19), C24(H24), C50(H50), C18(H18),
 C23(H23), C16(H16), C17(H17)
6.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C37(H37A,H37B,H37C), C40(H40A,H40B,
 H40C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C53(H53A,H53B,H53C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_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
P1 P -0.15469(4) 0.56410(4) 0.34189(7) 0.0335(4) Uani 1 1 d . . . . .
P2 P -0.18878(5) 0.59672(5) 0.73312(7) 0.0382(4) Uani 1 1 d . . . . .
F12 F -0.17281(10) 0.59450(10) 0.28536(16) 0.0477(8) Uani 1 1 d . . . . .
F8 F -0.13711(10) 0.53373(10) 0.39904(15) 0.0480(9) Uani 1 1 d . . . . .
F10 F -0.19536(9) 0.57091(11) 0.38642(16) 0.0507(9) Uani 1 1 d . . . . .
O1 O -0.14956(10) 0.63793(10) 0.52029(17) 0.0318(8) Uani 1 1 d . . . . .
F11 F -0.17757(12) 0.52573(10) 0.30580(16) 0.0536(9) Uani 1 1 d . . . . .
O3 O 0.11852(10) 0.45190(11) 0.85646(17) 0.0343(9) Uani 1 1 d . . . . .
F9 F -0.13258(13) 0.60168(11) 0.37807(18) 0.0661(11) Uani 1 1 d . . . . .
O2 O -0.00144(11) 0.46248(11) 0.6066(2) 0.0452(10) Uani 1 1 d . . . . .
F7 F -0.11517(10) 0.55561(14) 0.29661(17) 0.0697(12) Uani 1 1 d . . . . .
N1 N -0.12551(12) 0.57620(12) 0.5441(2) 0.0267(9) Uani 1 1 d . . . . .
O4 O 0.12837(13) 0.67814(12) 0.7569(2) 0.0519(11) Uani 1 1 d . . . . .
N2 N 0.14465(13) 0.51288(13) 0.8307(2) 0.0317(10) Uani 1 1 d . . . . .
C1 C -0.11531(15) 0.61618(15) 0.5328(3) 0.0290(12) Uani 1 1 d . . . . .
C27 C 0.06909(15) 0.50677(16) 0.8318(2) 0.0309(12) Uani 1 1 d . . . . .
C11 C -0.18302(16) 0.61092(16) 0.5248(2) 0.0299(12) Uani 1 1 d . . . . .
C9 C -0.09415(15) 0.54706(16) 0.5609(2) 0.0289(12) Uani 1 1 d . . . . .
C8 C -0.10318(17) 0.50530(15) 0.5732(3) 0.0336(12) Uani 1 1 d . . . . .
H8 H -0.1311 0.4954 0.5713 0.040 Uiso 1 1 calc R U . . .
C4 C -0.05316(15) 0.56201(16) 0.5643(3) 0.0303(12) Uani 1 1 d . . . . .
C26 C 0.10973(16) 0.49115(16) 0.8386(3) 0.0313(12) Uani 1 1 d . . . . .
C10 C -0.16958(15) 0.57260(17) 0.5390(2) 0.0294(12) Uani 1 1 d . . . . .
C34 C 0.14276(16) 0.55509(17) 0.8131(2) 0.0325(12) Uani 1 1 d . . . . .
C41 C 0.03281(15) 0.47892(16) 0.8451(3) 0.0337(13) Uani 1 1 d . . . . .
F1 F -0.1639(2) 0.56242(17) 0.6960(2) 0.128(2) Uani 1 1 d . . . . .
C14 C -0.06931(16) 0.67632(17) 0.5139(3) 0.0384(14) Uani 1 1 d . . . . .
C20 C 0.00075(16) 0.61941(16) 0.5544(3) 0.0376(14) Uani 1 1 d . . . . .
C28 C 0.06542(15) 0.54792(16) 0.8150(2) 0.0312(12) Uani 1 1 d . . . . .
C2 C -0.07475(16) 0.63192(16) 0.5332(3) 0.0338(12) Uani 1 1 d . . . . .
C3 C -0.04376(16) 0.60500(16) 0.5510(3) 0.0324(12) Uani 1 1 d . . . . .
C36 C 0.16180(15) 0.44880(17) 0.8595(2) 0.0323(12) Uani 1 1 d . . . . .
F3 F -0.15879(15) 0.5924(2) 0.7933(2) 0.126(2) Uani 1 1 d . . . . .
C29 C 0.10248(16) 0.57253(16) 0.8050(3) 0.0329(12) Uani 1 1 d . . . . .
C48 C 0.02347(16) 0.56732(17) 0.8066(3) 0.0353(13) Uani 1 1 d . . . . .
C6 C -0.02998(17) 0.49238(17) 0.5907(3) 0.0352(13) Uani 1 1 d . . . . .
C35 C 0.17860(15) 0.48573(18) 0.8443(2) 0.0342(13) Uani 1 1 d . . . . .
C5 C -0.02074(16) 0.53342(16) 0.5798(3) 0.0341(12) Uani 1 1 d . . . . .
H5 H 0.0073 0.5428 0.5826 0.041 Uiso 1 1 calc R U . . .
C30 C 0.10049(17) 0.61441(17) 0.7855(3) 0.0365(13) Uani 1 1 d . . . . .
H30 H 0.0740 0.6269 0.7782 0.044 Uiso 1 1 calc R U . . .
F6 F -0.21982(13) 0.6008(2) 0.6724(2) 0.118(2) Uani 1 1 d . . . . .
C13 C -0.19418(16) 0.53401(17) 0.5443(3) 0.0362(13) Uani 1 1 d . . . . .
H13A H -0.1911 0.5223 0.5899 0.054 Uiso 1 1 calc R U . . .
H13B H -0.1842 0.5138 0.5108 0.054 Uiso 1 1 calc R U . . .
H13C H -0.2237 0.5402 0.5358 0.054 Uiso 1 1 calc R U . . .
F5 F -0.21703(18) 0.56444(18) 0.7698(3) 0.124(2) Uani 1 1 d . . . . .
C7 C -0.07128(17) 0.47884(17) 0.5881(3) 0.0402(14) Uani 1 1 d . . . . .
H7 H -0.0773 0.4503 0.5968 0.048 Uiso 1 1 calc R U . . .
C12 C -0.22452(16) 0.62928(17) 0.5142(3) 0.0373(13) Uani 1 1 d . . . . .
H12A H -0.2240 0.6470 0.4738 0.056 Uiso 1 1 calc R U . . .
H12B H -0.2322 0.6461 0.5538 0.056 Uiso 1 1 calc R U . . .
H12C H -0.2451 0.6070 0.5080 0.056 Uiso 1 1 calc R U . . .
C46 C 0.00432(16) 0.48896(17) 0.8954(3) 0.0362(13) Uani 1 1 d . . . . .
H46 H 0.0082 0.5134 0.9219 0.043 Uiso 1 1 calc R U . . .
C47 C -0.00458(17) 0.55126(19) 0.7598(3) 0.0411(14) Uani 1 1 d . . . . .
H47 H 0.0035 0.5285 0.7320 0.049 Uiso 1 1 calc R U . . .
C31 C 0.13534(19) 0.63777(17) 0.7766(3) 0.0400(14) Uani 1 1 d . . . . .
C37 C 0.17903(17) 0.40774(17) 0.8749(3) 0.0410(14) Uani 1 1 d . . . . .
H37A H 0.1623 0.3945 0.9104 0.062 Uiso 1 1 calc R U . . .
H37B H 0.2079 0.4108 0.8906 0.062 Uiso 1 1 calc R U . . .
H37C H 0.1785 0.3904 0.8340 0.062 Uiso 1 1 calc R U . . .
C21 C 0.02608(17) 0.61697(18) 0.4979(4) 0.0484(16) Uani 1 1 d . . . . .
H21 H 0.0151 0.6067 0.4564 0.058 Uiso 1 1 calc R U . . .
F2 F -0.1620(2) 0.62817(19) 0.6936(3) 0.143(2) Uani 1 1 d . . . . .
C40 C 0.04155(16) 0.47418(18) 0.6065(3) 0.0437(15) Uani 1 1 d . . . . .
H40A H 0.0464 0.4953 0.6415 0.066 Uiso 1 1 calc R U . . .
H40B H 0.0489 0.4857 0.5620 0.066 Uiso 1 1 calc R U . . .
H40C H 0.0588 0.4496 0.6157 0.066 Uiso 1 1 calc R U . . .
C33 C 0.17829(18) 0.57963(19) 0.8036(3) 0.0416(14) Uani 1 1 d . . . . .
H33 H 0.2052 0.5678 0.8097 0.050 Uiso 1 1 calc R U . . .
C49 C 0.01114(18) 0.60038(19) 0.8469(3) 0.0465(15) Uani 1 1 d . . . . .
H49 H 0.0298 0.6117 0.8795 0.056 Uiso 1 1 calc R U . . .
C32 C 0.17447(18) 0.62040(19) 0.7855(3) 0.0436(15) Uani 1 1 d . . . . .
H32 H 0.1987 0.6370 0.7791 0.052 Uiso 1 1 calc R U . . .
C42 C 0.02735(17) 0.44294(17) 0.8065(3) 0.0396(14) Uani 1 1 d . . . . .
H42 H 0.0469 0.4357 0.7724 0.048 Uiso 1 1 calc R U . . .
C45 C -0.02988(17) 0.46329(19) 0.9071(3) 0.0449(15) Uani 1 1 d . . . . .
H45 H -0.0495 0.4702 0.9414 0.054 Uiso 1 1 calc R U . . .
C44 C -0.03513(18) 0.4279(2) 0.8688(3) 0.0474(15) Uani 1 1 d . . . . .
H44 H -0.0584 0.4102 0.8770 0.057 Uiso 1 1 calc R U . . .
C38 C 0.22334(16) 0.49704(19) 0.8407(3) 0.0443(15) Uani 1 1 d . . . . .
H38A H 0.2304 0.5050 0.7942 0.066 Uiso 1 1 calc R U . . .
H38B H 0.2403 0.4731 0.8543 0.066 Uiso 1 1 calc R U . . .
H38C H 0.2289 0.5205 0.8712 0.066 Uiso 1 1 calc R U . . .
C15 C -0.0771(2) 0.68843(18) 0.4481(3) 0.0544(17) Uani 1 1 d . . . . .
H15 H -0.0863 0.6684 0.4160 0.065 Uiso 1 1 calc R U . . .
C25 C 0.01711(19) 0.63417(18) 0.6142(3) 0.0504(16) Uani 1 1 d . . . . .
H25 H 0.0002 0.6356 0.6536 0.060 Uiso 1 1 calc R U . . .
C43 C -0.00698(18) 0.4178(2) 0.8186(3) 0.0499(16) Uani 1 1 d . . . . .
H43 H -0.0112 0.3934 0.7921 0.060 Uiso 1 1 calc R U . . .
C51 C -0.0563(2) 0.6010(2) 0.7927(4) 0.0586(19) Uani 1 1 d . . . . .
H51 H -0.0834 0.6127 0.7879 0.070 Uiso 1 1 calc R U . . .
C22 C 0.06701(19) 0.62935(19) 0.5012(4) 0.0573(19) Uani 1 1 d . . . . .
H22 H 0.0842 0.6274 0.4621 0.069 Uiso 1 1 calc R U . . .
C52 C -0.04411(19) 0.5679(2) 0.7530(3) 0.0543(17) Uani 1 1 d . . . . .
H52 H -0.0630 0.5564 0.7209 0.065 Uiso 1 1 calc R U . . .
C19 C -0.05660(19) 0.70588(18) 0.5601(4) 0.0574(18) Uani 1 1 d . . . . .
H19 H -0.0514 0.6983 0.6059 0.069 Uiso 1 1 calc R U . . .
C24 C 0.0588(2) 0.6471(2) 0.6168(4) 0.067(2) Uani 1 1 d . . . . .
H24 H 0.0701 0.6577 0.6578 0.081 Uiso 1 1 calc R U . . .
C50 C -0.0289(2) 0.6170(2) 0.8393(4) 0.0564(18) Uani 1 1 d . . . . .
H50 H -0.0373 0.6398 0.8668 0.068 Uiso 1 1 calc R U . . .
C18 C -0.0514(2) 0.7474(2) 0.5389(5) 0.069(2) Uani 1 1 d . . . . .
H18 H -0.0422 0.7678 0.5704 0.083 Uiso 1 1 calc R U . . .
C23 C 0.0831(2) 0.6443(2) 0.5599(5) 0.066(2) Uani 1 1 d . . . . .
H23 H 0.1114 0.6529 0.5616 0.080 Uiso 1 1 calc R U . . .
C16 C -0.0717(2) 0.7297(2) 0.4282(4) 0.069(2) Uani 1 1 d . . . . .
H16 H -0.0766 0.7375 0.3824 0.083 Uiso 1 1 calc R U . . .
C17 C -0.0593(2) 0.7587(2) 0.4737(5) 0.069(2) Uani 1 1 d . . . . .
H17 H -0.0562 0.7870 0.4602 0.082 Uiso 1 1 calc R U . . .
C39 C 0.1637(2) 0.7034(2) 0.7430(4) 0.064(2) Uani 1 1 d . . . . .
H39A H 0.1810 0.6899 0.7084 0.096 Uiso 1 1 calc R U . . .
H39B H 0.1801 0.7071 0.7846 0.096 Uiso 1 1 calc R U . . .
H39C H 0.1545 0.7308 0.7266 0.096 Uiso 1 1 calc R U . . .
C55 C -0.0137(4) 0.7341(4) 0.7550(8) 0.119(5) Uani 0.7 1 d D U P . .
H55A H -0.0054 0.7159 0.7933 0.143 Uiso 0.7 1 calc R U P . .
H55B H -0.0078 0.7179 0.7133 0.143 Uiso 0.7 1 calc R U P . .
C54 C -0.0558(4) 0.7375(5) 0.7586(10) 0.144(5) Uani 0.7 1 d D U P . .
H54A H -0.0641 0.7587 0.7247 0.173 Uiso 0.7 1 calc R U P . .
H54B H -0.0624 0.7494 0.8036 0.173 Uiso 0.7 1 calc R U P . .
C53 C -0.0822(6) 0.7028(6) 0.7493(11) 0.182(6) Uani 0.7 1 d D U P . .
H53A H -0.0720 0.6859 0.7114 0.272 Uiso 0.7 1 calc R U P . .
H53B H -0.1106 0.7125 0.7393 0.272 Uiso 0.7 1 calc R U P . .
H53C H -0.0825 0.6859 0.7906 0.272 Uiso 0.7 1 calc R U P . .
F4 F -0.2157(2) 0.62989(18) 0.7706(2) 0.132(2) Uani 1 1 d . . . . .


_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
P1 F12 1.591(3) . ?
P1 F8 1.593(3) . ?
P1 F10 1.587(3) . ?
P1 F11 1.599(3) . ?
P1 F9 1.570(4) . ?
P1 F7 1.574(4) . ?
P2 F1 1.544(4) . ?
P2 F3 1.534(4) . ?
P2 F6 1.564(4) . ?
P2 F5 1.554(5) . ?
P2 F2 1.536(5) . ?
P2 F4 1.556(5) . ?
O1 C1 1.323(6) . ?
O1 C11 1.381(6) . ?
O3 C26 1.337(6) . ?
O3 C36 1.392(6) . ?
O2 C6 1.361(6) . ?
O2 C40 1.428(6) . ?
N1 C1 1.342(6) . ?
N1 C9 1.411(6) . ?
N1 C10 1.421(6) . ?
O4 C31 1.370(7) . ?
O4 C39 1.420(7) . ?
N2 C26 1.328(6) . ?
N2 C34 1.398(7) . ?
N2 C35 1.419(6) . ?
C1 C2 1.395(7) . ?
C27 C26 1.402(7) . ?
C27 C41 1.489(7) . ?
C27 C28 1.365(7) . ?
C11 C10 1.331(7) . ?
C11 C12 1.470(7) . ?
C9 C8 1.391(7) . ?
C9 C4 1.400(7) . ?
C8 H8 0.9500 . ?
C8 C7 1.361(7) . ?
C4 C3 1.435(7) . ?
C4 C5 1.419(7) . ?
C10 C13 1.471(7) . ?
C34 C29 1.416(7) . ?
C34 C33 1.397(7) . ?
C41 C46 1.387(7) . ?
C41 C42 1.393(7) . ?
C14 C2 1.484(7) . ?
C14 C15 1.379(9) . ?
C14 C19 1.377(8) . ?
C20 C3 1.501(7) . ?
C20 C21 1.383(8) . ?
C20 C25 1.374(8) . ?
C28 C29 1.439(7) . ?
C28 C48 1.491(7) . ?
C2 C3 1.362(7) . ?
C36 C35 1.335(7) . ?
C36 C37 1.459(7) . ?
C29 C30 1.398(7) . ?
C48 C47 1.388(7) . ?
C48 C49 1.382(8) . ?
C6 C5 1.366(7) . ?
C6 C7 1.394(7) . ?
C35 C38 1.481(7) . ?
C5 H5 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.356(8) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C7 H7 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C46 H46 0.9500 . ?
C46 C45 1.390(7) . ?
C47 H47 0.9500 . ?
C47 C52 1.381(8) . ?
C31 C32 1.383(8) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C21 H21 0.9500 . ?
C21 C22 1.372(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C33 H33 0.9500 . ?
C33 C32 1.360(8) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(8) . ?
C32 H32 0.9500 . ?
C42 H42 0.9500 . ?
C42 C43 1.384(8) . ?
C45 H45 0.9500 . ?
C45 C44 1.373(8) . ?
C44 H44 0.9500 . ?
C44 C43 1.379(8) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.390(8) . ?
C25 H25 0.9500 . ?
C25 C24 1.399(9) . ?
C43 H43 0.9500 . ?
C51 H51 0.9500 . ?
C51 C52 1.375(9) . ?
C51 C50 1.371(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.357(10) . ?
C52 H52 0.9500 . ?
C19 H19 0.9500 . ?
C19 C18 1.406(9) . ?
C24 H24 0.9500 . ?
C24 C23 1.370(11) . ?
C50 H50 0.9500 . ?
C18 H18 0.9500 . ?
C18 C17 1.360(11) . ?
C23 H23 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.353(10) . ?
C17 H17 0.9500 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C55 C55 1.346(16) 6_464 ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.357(12) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C54 C53 1.410(12) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F12 P1 F8 179.2(2) . . ?
F12 P1 F11 89.50(18) . . ?
F8 P1 F11 90.45(19) . . ?
F10 P1 F12 90.25(18) . . ?
F10 P1 F8 88.99(18) . . ?
F10 P1 F11 88.6(2) . . ?
F9 P1 F12 90.8(2) . . ?
F9 P1 F8 89.2(2) . . ?
F9 P1 F10 90.8(2) . . ?
F9 P1 F11 179.3(2) . . ?
F9 P1 F7 91.6(2) . . ?
F7 P1 F12 90.07(19) . . ?
F7 P1 F8 90.68(19) . . ?
F7 P1 F10 177.6(2) . . ?
F7 P1 F11 89.0(2) . . ?
F1 P2 F6 91.5(3) . . ?
F1 P2 F5 92.8(4) . . ?
F1 P2 F4 177.3(4) . . ?
F3 P2 F1 88.8(3) . . ?
F3 P2 F6 179.2(3) . . ?
F3 P2 F5 86.8(3) . . ?
F3 P2 F2 95.9(4) . . ?
F3 P2 F4 92.4(3) . . ?
F5 P2 F6 92.5(3) . . ?
F5 P2 F4 84.8(3) . . ?
F2 P2 F1 86.4(4) . . ?
F2 P2 F6 84.9(3) . . ?
F2 P2 F5 177.2(3) . . ?
F2 P2 F4 95.9(4) . . ?
F4 P2 F6 87.4(3) . . ?
C1 O1 C11 107.6(4) . . ?
C26 O3 C36 106.8(4) . . ?
C6 O2 C40 117.6(4) . . ?
C1 N1 C9 119.9(4) . . ?
C1 N1 C10 107.9(4) . . ?
C9 N1 C10 132.2(4) . . ?
C31 O4 C39 117.6(5) . . ?
C26 N2 C34 120.0(4) . . ?
C26 N2 C35 107.6(4) . . ?
C34 N2 C35 132.3(4) . . ?
O1 C1 N1 109.4(4) . . ?
O1 C1 C2 125.7(5) . . ?
N1 C1 C2 124.9(5) . . ?
C26 C27 C41 119.6(5) . . ?
C28 C27 C26 116.6(5) . . ?
C28 C27 C41 123.7(5) . . ?
O1 C11 C12 116.3(4) . . ?
C10 C11 O1 109.9(4) . . ?
C10 C11 C12 133.8(5) . . ?
C8 C9 N1 122.0(5) . . ?
C8 C9 C4 121.1(5) . . ?
C4 C9 N1 117.0(4) . . ?
C9 C8 H8 120.6 . . ?
C7 C8 C9 118.8(5) . . ?
C7 C8 H8 120.6 . . ?
C9 C4 C3 121.1(5) . . ?
C9 C4 C5 118.5(5) . . ?
C5 C4 C3 120.4(5) . . ?
O3 C26 C27 123.9(5) . . ?
N2 C26 O3 110.3(4) . . ?
N2 C26 C27 125.8(5) . . ?
N1 C10 C13 126.6(5) . . ?
C11 C10 N1 105.2(4) . . ?
C11 C10 C13 128.1(5) . . ?
N2 C34 C29 116.7(4) . . ?
C33 C34 N2 122.9(5) . . ?
C33 C34 C29 120.4(5) . . ?
C46 C41 C27 120.1(5) . . ?
C46 C41 C42 120.1(5) . . ?
C42 C41 C27 119.8(5) . . ?
C15 C14 C2 119.4(5) . . ?
C19 C14 C2 121.7(6) . . ?
C19 C14 C15 119.0(6) . . ?
C21 C20 C3 120.3(5) . . ?
C25 C20 C3 120.5(5) . . ?
C25 C20 C21 119.2(5) . . ?
C27 C28 C29 119.4(5) . . ?
C27 C28 C48 120.5(5) . . ?
C29 C28 C48 120.0(5) . . ?
C1 C2 C14 117.1(5) . . ?
C3 C2 C1 116.9(5) . . ?
C3 C2 C14 126.0(5) . . ?
C4 C3 C20 119.1(4) . . ?
C2 C3 C4 120.2(5) . . ?
C2 C3 C20 120.7(5) . . ?
O3 C36 C37 116.8(5) . . ?
C35 C36 O3 109.2(5) . . ?
C35 C36 C37 133.9(5) . . ?
C34 C29 C28 121.4(5) . . ?
C30 C29 C34 116.8(5) . . ?
C30 C29 C28 121.8(5) . . ?
C47 C48 C28 120.2(5) . . ?
C49 C48 C28 120.9(5) . . ?
C49 C48 C47 118.8(5) . . ?
O2 C6 C5 124.7(5) . . ?
O2 C6 C7 115.3(5) . . ?
C5 C6 C7 120.0(5) . . ?
N2 C35 C38 125.7(5) . . ?
C36 C35 N2 106.1(4) . . ?
C36 C35 C38 128.2(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(5) . . ?
C6 C5 H5 120.1 . . ?
C29 C30 H30 119.1 . . ?
C31 C30 C29 121.9(5) . . ?
C31 C30 H30 119.1 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C7 C6 121.9(5) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C41 C46 H46 120.0 . . ?
C41 C46 C45 120.0(5) . . ?
C45 C46 H46 120.0 . . ?
C48 C47 H47 119.5 . . ?
C52 C47 C48 121.0(6) . . ?
C52 C47 H47 119.5 . . ?
O4 C31 C32 124.3(5) . . ?
C30 C31 O4 115.1(5) . . ?
C30 C31 C32 120.6(5) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.4(6) . . ?
C22 C21 H21 119.8 . . ?
O2 C40 H40A 109.5 . . ?
O2 C40 H40B 109.5 . . ?
O2 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.2(6) . . ?
C32 C33 H33 119.9 . . ?
C48 C49 H49 120.2 . . ?
C48 C49 C50 119.5(6) . . ?
C50 C49 H49 120.2 . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.1(5) . . ?
C33 C32 H32 120.0 . . ?
C41 C42 H42 120.4 . . ?
C43 C42 C41 119.2(5) . . ?
C43 C42 H42 120.4 . . ?
C46 C45 H45 120.2 . . ?
C44 C45 C46 119.6(6) . . ?
C44 C45 H45 120.2 . . ?
C45 C44 H44 119.7 . . ?
C45 C44 C43 120.6(6) . . ?
C43 C44 H44 119.7 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.7(6) . . ?
C16 C15 H15 119.6 . . ?
C20 C25 H25 120.1 . . ?
C20 C25 C24 119.8(7) . . ?
C24 C25 H25 120.1 . . ?
C42 C43 H43 119.8 . . ?
C44 C43 C42 120.5(6) . . ?
C44 C43 H43 119.8 . . ?
C52 C51 H51 120.3 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.3(6) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 C21 120.4(7) . . ?
C23 C22 H22 119.8 . . ?
C47 C52 H52 119.9 . . ?
C51 C52 C47 120.2(6) . . ?
C51 C52 H52 119.9 . . ?
C14 C19 H19 120.4 . . ?
C14 C19 C18 119.2(7) . . ?
C18 C19 H19 120.4 . . ?
C25 C24 H24 120.2 . . ?
C23 C24 C25 119.6(7) . . ?
C23 C24 H24 120.2 . . ?
C49 C50 H50 119.4 . . ?
C51 C50 C49 121.1(6) . . ?
C51 C50 H50 119.4 . . ?
C19 C18 H18 119.6 . . ?
C17 C18 C19 120.8(7) . . ?
C17 C18 H18 119.6 . . ?
C22 C23 C24 120.5(6) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(7) . . ?
C17 C16 H16 119.9 . . ?
C18 C17 H17 120.0 . . ?
C16 C17 C18 120.0(7) . . ?
C16 C17 H17 120.0 . . ?
O4 C39 H39A 109.5 . . ?
O4 C39 H39B 109.5 . . ?
O4 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C55 C55 H55A 105.9 6_464 . ?
C55 C55 H55B 105.9 6_464 . ?
C55 C55 C54 125.8(19) 6_464 . ?
H55A C55 H55B 106.2 . . ?
C54 C55 H55A 105.9 . . ?
C54 C55 H55B 105.9 . . ?
C55 C54 H54A 106.9 . . ?
C55 C54 H54B 106.9 . . ?
C55 C54 C53 121.8(15) . . ?
H54A C54 H54B 106.7 . . ?
C53 C54 H54A 106.9 . . ?
C53 C54 H54B 106.9 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C14 -3.9(8) . . . . ?
O1 C1 C2 C3 176.3(5) . . . . ?
O1 C11 C10 N1 0.5(5) . . . . ?
O1 C11 C10 C13 -176.1(5) . . . . ?
O3 C36 C35 N2 -0.5(5) . . . . ?
O3 C36 C35 C38 -179.5(5) . . . . ?
O2 C6 C5 C4 -179.2(5) . . . . ?
O2 C6 C7 C8 179.6(5) . . . . ?
N1 C1 C2 C14 175.1(5) . . . . ?
N1 C1 C2 C3 -4.6(8) . . . . ?
N1 C9 C8 C7 179.0(5) . . . . ?
N1 C9 C4 C3 -0.3(7) . . . . ?
N1 C9 C4 C5 -178.9(4) . . . . ?
O4 C31 C32 C33 -178.3(5) . . . . ?
N2 C34 C29 C28 0.5(7) . . . . ?
N2 C34 C29 C30 -178.1(4) . . . . ?
N2 C34 C33 C32 179.1(5) . . . . ?
C1 O1 C11 C10 -0.8(5) . . . . ?
C1 O1 C11 C12 178.5(4) . . . . ?
C1 N1 C9 C8 179.9(5) . . . . ?
C1 N1 C9 C4 -0.3(7) . . . . ?
C1 N1 C10 C11 0.0(5) . . . . ?
C1 N1 C10 C13 176.7(5) . . . . ?
C1 C2 C3 C4 3.7(8) . . . . ?
C1 C2 C3 C20 -178.6(5) . . . . ?
C27 C41 C46 C45 179.0(5) . . . . ?
C27 C41 C42 C43 -178.7(5) . . . . ?
C27 C28 C29 C34 -0.8(7) . . . . ?
C27 C28 C29 C30 177.7(5) . . . . ?
C27 C28 C48 C47 -57.8(7) . . . . ?
C27 C28 C48 C49 119.6(6) . . . . ?
C11 O1 C1 N1 0.8(5) . . . . ?
C11 O1 C1 C2 180.0(5) . . . . ?
C9 N1 C1 O1 -177.9(4) . . . . ?
C9 N1 C1 C2 2.9(8) . . . . ?
C9 N1 C10 C11 177.0(5) . . . . ?
C9 N1 C10 C13 -6.3(8) . . . . ?
C9 C8 C7 C6 -0.5(8) . . . . ?
C9 C4 C3 C20 -179.2(5) . . . . ?
C9 C4 C3 C2 -1.5(8) . . . . ?
C9 C4 C5 C6 0.2(8) . . . . ?
C8 C9 C4 C3 179.4(5) . . . . ?
C8 C9 C4 C5 0.9(7) . . . . ?
C4 C9 C8 C7 -0.7(8) . . . . ?
C26 O3 C36 C35 0.5(5) . . . . ?
C26 O3 C36 C37 -177.0(4) . . . . ?
C26 N2 C34 C29 0.3(7) . . . . ?
C26 N2 C34 C33 -179.6(5) . . . . ?
C26 N2 C35 C36 0.3(5) . . . . ?
C26 N2 C35 C38 179.4(5) . . . . ?
C26 C27 C41 C46 120.1(6) . . . . ?
C26 C27 C41 C42 -60.5(7) . . . . ?
C26 C27 C28 C29 0.4(7) . . . . ?
C26 C27 C28 C48 -180.0(5) . . . . ?
C10 N1 C1 O1 -0.5(5) . . . . ?
C10 N1 C1 C2 -179.7(5) . . . . ?
C10 N1 C9 C8 3.2(8) . . . . ?
C10 N1 C9 C4 -177.0(5) . . . . ?
C34 N2 C26 O3 -178.9(4) . . . . ?
C34 N2 C26 C27 -0.8(8) . . . . ?
C34 N2 C35 C36 179.0(5) . . . . ?
C34 N2 C35 C38 -1.9(8) . . . . ?
C34 C29 C30 C31 -2.0(8) . . . . ?
C34 C33 C32 C31 0.1(8) . . . . ?
C41 C27 C26 O3 0.4(8) . . . . ?
C41 C27 C26 N2 -177.5(5) . . . . ?
C41 C27 C28 C29 178.2(5) . . . . ?
C41 C27 C28 C48 -2.2(8) . . . . ?
C41 C46 C45 C44 0.3(8) . . . . ?
C41 C42 C43 C44 -0.9(9) . . . . ?
C14 C2 C3 C4 -176.0(5) . . . . ?
C14 C2 C3 C20 1.7(9) . . . . ?
C14 C15 C16 C17 -1.2(11) . . . . ?
C14 C19 C18 C17 1.1(11) . . . . ?
C20 C21 C22 C23 -0.3(9) . . . . ?
C20 C25 C24 C23 -0.9(9) . . . . ?
C28 C27 C26 O3 178.3(5) . . . . ?
C28 C27 C26 N2 0.4(8) . . . . ?
C28 C27 C41 C46 -57.6(7) . . . . ?
C28 C27 C41 C42 121.8(6) . . . . ?
C28 C29 C30 C31 179.4(5) . . . . ?
C28 C48 C47 C52 177.7(5) . . . . ?
C28 C48 C49 C50 -178.0(5) . . . . ?
C2 C14 C15 C16 -179.0(6) . . . . ?
C2 C14 C19 C18 179.1(5) . . . . ?
C3 C4 C5 C6 -178.4(5) . . . . ?
C3 C20 C21 C22 -178.7(5) . . . . ?
C3 C20 C25 C24 179.3(5) . . . . ?
C36 O3 C26 N2 -0.3(5) . . . . ?
C36 O3 C26 C27 -178.5(5) . . . . ?
C29 C34 C33 C32 -0.9(8) . . . . ?
C29 C28 C48 C47 121.8(6) . . . . ?
C29 C28 C48 C49 -60.8(7) . . . . ?
C29 C30 C31 O4 179.5(5) . . . . ?
C29 C30 C31 C32 1.3(8) . . . . ?
C48 C28 C29 C34 179.5(5) . . . . ?
C48 C28 C29 C30 -1.9(8) . . . . ?
C48 C47 C52 C51 0.3(9) . . . . ?
C48 C49 C50 C51 0.3(9) . . . . ?
C35 N2 C26 O3 0.0(5) . . . . ?
C35 N2 C26 C27 178.1(5) . . . . ?
C35 N2 C34 C29 -178.3(5) . . . . ?
C35 N2 C34 C33 1.8(8) . . . . ?
C5 C4 C3 C20 -0.7(7) . . . . ?
C5 C4 C3 C2 177.1(5) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C30 C31 C32 C33 -0.3(8) . . . . ?
C7 C6 C5 C4 -1.4(8) . . . . ?
C12 C11 C10 N1 -178.7(5) . . . . ?
C12 C11 C10 C13 4.7(10) . . . . ?
C46 C41 C42 C43 0.7(8) . . . . ?
C46 C45 C44 C43 -0.5(9) . . . . ?
C47 C48 C49 C50 -0.5(8) . . . . ?
C37 C36 C35 N2 176.5(5) . . . . ?
C37 C36 C35 C38 -2.6(10) . . . . ?
C21 C20 C3 C4 87.8(7) . . . . ?
C21 C20 C3 C2 -89.9(7) . . . . ?
C21 C20 C25 C24 1.0(9) . . . . ?
C21 C22 C23 C24 0.3(10) . . . . ?
C40 O2 C6 C5 -5.4(8) . . . . ?
C40 O2 C6 C7 176.7(5) . . . . ?
C33 C34 C29 C28 -179.6(5) . . . . ?
C33 C34 C29 C30 1.8(7) . . . . ?
C49 C48 C47 C52 0.2(8) . . . . ?
C42 C41 C46 C45 -0.4(8) . . . . ?
C45 C44 C43 C42 0.8(9) . . . . ?
C15 C14 C2 C1 -67.6(7) . . . . ?
C15 C14 C2 C3 112.1(7) . . . . ?
C15 C14 C19 C18 -0.9(9) . . . . ?
C15 C16 C17 C18 1.4(11) . . . . ?
C25 C20 C3 C4 -90.5(6) . . . . ?
C25 C20 C3 C2 91.8(7) . . . . ?
C25 C20 C21 C22 -0.4(9) . . . . ?
C25 C24 C23 C22 0.3(10) . . . . ?
C52 C51 C50 C49 0.2(10) . . . . ?
C19 C14 C2 C1 112.5(6) . . . . ?
C19 C14 C2 C3 -67.8(8) . . . . ?
C19 C14 C15 C16 1.0(9) . . . . ?
C19 C18 C17 C16 -1.3(12) . . . . ?
C50 C51 C52 C47 -0.5(10) . . . . ?
C39 O4 C31 C30 -176.4(5) . . . . ?
C39 O4 C31 C32 1.7(8) . . . . ?
C55 C55 C54 C53 171.5(14) 6_464 . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
