# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

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

data_SR_6_Li_b_RPT1_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2015737'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H27 Li N2 O3'
_chemical_formula_sum            'C25 H27 Li N2 O3'
_chemical_formula_weight         410.42

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.1787(5)
_cell_length_b                   10.2822(6)
_cell_length_c                   16.1772(10)
_cell_angle_alpha                96.057(3)
_cell_angle_beta                 101.245(3)
_cell_angle_gamma                106.314(3)
_cell_volume                     1107.59(12)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5026
_cell_measurement_theta_min      3.04
_cell_measurement_theta_max      26.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_F_000             436
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.17
_exptl_absorpt_coefficient_mu    0.080
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6300
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18297
_diffrn_reflns_av_unetI/netI     0.0532
_diffrn_reflns_av_R_equivalents  0.0586
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.042
_diffrn_reflns_theta_max         26.416
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             4508
_reflns_number_gt                2645
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+0.6995P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.047(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4508
_refine_ls_number_parameters     420
_refine_ls_number_restraints     436
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1841
_refine_ls_wR_factor_gt          0.1446
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O 0.2131(3) 0.45694(19) 0.44549(12) 0.0584(5) Uani 1 1 d D . . . .
N1 N 0.1302(3) 0.1300(2) 0.34951(13) 0.0484(5) Uani 1 1 d . . . . .
N2 N 0.3591(3) 0.1892(2) 0.51093(12) 0.0431(5) Uani 1 1 d . . . . .
C1 C 0.0165(4) 0.0993(3) 0.27067(18) 0.0664(8) Uani 1 1 d . . . . .
H1 H 0.011716 0.170591 0.240201 0.080 Uiso 1 1 calc R U . . .
C2 C -0.0966(5) -0.0347(4) 0.2311(2) 0.0800(10) Uani 1 1 d . . . . .
H2 H -0.174246 -0.051692 0.175571 0.096 Uiso 1 1 calc R U . . .
C3 C -0.0915(4) -0.1391(3) 0.2744(2) 0.0764(9) Uani 1 1 d . . . . .
H3 H -0.165000 -0.228867 0.248427 0.092 Uiso 1 1 calc R U . . .
C4 C 0.0225(4) -0.1135(3) 0.3574(2) 0.0579(7) Uani 1 1 d . . . . .
C5 C 0.0321(5) -0.2184(3) 0.4081(3) 0.0759(10) Uani 1 1 d . . . . .
H5 H -0.041872 -0.309330 0.385180 0.091 Uiso 1 1 calc R U . . .
C6 C 0.1446(5) -0.1882(3) 0.4871(3) 0.0751(10) Uani 1 1 d . . . . .
H6 H 0.148679 -0.258765 0.518271 0.090 Uiso 1 1 calc R U . . .
C7 C 0.2588(4) -0.0512(3) 0.5254(2) 0.0548(7) Uani 1 1 d . . . . .
C8 C 0.3796(5) -0.0152(4) 0.6082(2) 0.0695(9) Uani 1 1 d . . . . .
H8 H 0.388456 -0.082990 0.641123 0.083 Uiso 1 1 calc R U . . .
C9 C 0.4837(4) 0.1176(4) 0.64071(19) 0.0676(8) Uani 1 1 d . . . . .
H9 H 0.563183 0.141832 0.696137 0.081 Uiso 1 1 calc R U . . .
C10 C 0.4707(4) 0.2182(3) 0.59004(16) 0.0549(7) Uani 1 1 d . . . . .
H10 H 0.543447 0.309381 0.612866 0.066 Uiso 1 1 calc R U . . .
C11 C 0.2528(3) 0.0560(2) 0.47829(16) 0.0402(5) Uani 1 1 d . . . . .
C12 C 0.1329(3) 0.0242(2) 0.39274(16) 0.0429(6) Uani 1 1 d . . . . .
C23 C 0.1590(6) 0.7573(4) 0.0223(2) 0.0936(11) Uani 1 1 d . . . . .
H23 H 0.200880 0.696448 -0.015819 0.112 Uiso 1 1 calc R U . A 1
Li1 Li 0.3350(6) 0.3202(4) 0.4229(3) 0.0512(10) Uani 1 1 d . . . . .
H2O H 0.240(4) 0.499(3) 0.4934(12) 0.061 Uiso 1 1 d D U . . .
H3O H 0.096(3) 0.454(3) 0.4222(17) 0.061 Uiso 1 1 d D U . . .
O1A O 0.5941(10) 0.3932(9) 0.3953(5) 0.0497(12) Uani 0.644(6) 1 d . U P B 1
O3A O 0.8460(10) 0.4294(10) 0.3327(3) 0.0629(14) Uani 0.644(6) 1 d . U P B 1
C13A C 0.667(3) 0.3833(18) 0.3352(9) 0.037(2) Uani 0.644(6) 1 d . U P B 1
C14A C 0.5161(8) 0.3306(6) 0.2443(4) 0.0462(13) Uani 0.644(6) 1 d . . P B 1
H14A H 0.391335 0.266937 0.250540 0.055 Uiso 0.644(6) 1 calc R U P B 1
C15A C 0.6128(12) 0.2523(8) 0.1855(5) 0.0734(19) Uani 0.644(6) 1 d . . P B 1
H15A H 0.526917 0.223275 0.129061 0.110 Uiso 0.644(6) 1 calc R U P B 1
H15B H 0.630918 0.173240 0.208575 0.110 Uiso 0.644(6) 1 calc R U P B 1
H15C H 0.739982 0.312257 0.182664 0.110 Uiso 0.644(6) 1 calc R U P B 1
C16A C 0.471(3) 0.4554(17) 0.2073(10) 0.061(3) Uani 0.644(6) 1 d D . P B 1
C17A C 0.5607(16) 0.5184(12) 0.1477(8) 0.064(2) Uani 0.644(6) 1 d D . P B 1
H17A H 0.662181 0.491162 0.130368 0.077 Uiso 0.644(6) 1 calc R U P B 1
C18A C 0.5002(9) 0.6218(7) 0.1135(4) 0.0735(18) Uani 0.644(6) 1 d D . P B 1
H18A H 0.559107 0.660273 0.071706 0.088 Uiso 0.644(6) 1 calc R U P B 1
C19A C 0.3549(10) 0.6703(6) 0.1392(3) 0.0696(15) Uani 0.644(6) 1 d D . P B 1
C20A C 0.2657(11) 0.6040(7) 0.1974(4) 0.0735(18) Uani 0.644(6) 1 d D . P B 1
H20A H 0.165868 0.631175 0.216259 0.088 Uiso 0.644(6) 1 calc R U P B 1
C21A C 0.323(2) 0.4975(14) 0.2281(10) 0.076(4) Uani 0.644(6) 1 d D . P B 1
H21A H 0.254526 0.452219 0.265272 0.091 Uiso 0.644(6) 1 calc R U P B 1
C22A C 0.3025(10) 0.7903(6) 0.1054(4) 0.096(2) Uani 0.644(6) 1 d . . P B 1
H22A H 0.248903 0.834151 0.147110 0.116 Uiso 0.644(6) 1 calc R U P B 1
H22B H 0.424645 0.856883 0.100892 0.116 Uiso 0.644(6) 1 calc R U P B 1
C24A C -0.0426(11) 0.6809(10) 0.0293(5) 0.137(3) Uani 0.644(6) 1 d . . P B 1
H24A H -0.130147 0.651222 -0.026792 0.206 Uiso 0.644(6) 1 calc R U P B 1
H24B H -0.091967 0.739384 0.063555 0.206 Uiso 0.644(6) 1 calc R U P B 1
H24C H -0.037169 0.602094 0.055498 0.206 Uiso 0.644(6) 1 calc R U P B 1
C25A C 0.1530(19) 0.8797(11) -0.0190(6) 0.157(4) Uani 0.644(6) 1 d . . P B 1
H25A H 0.284776 0.928141 -0.023815 0.235 Uiso 0.644(6) 1 calc R U P B 1
H25B H 0.105438 0.939616 0.015248 0.235 Uiso 0.644(6) 1 calc R U P B 1
H25C H 0.064886 0.850186 -0.074888 0.235 Uiso 0.644(6) 1 calc R U P B 1
O1B O 0.544(2) 0.366(2) 0.3763(10) 0.079(4) Uani 0.356(6) 1 d . U P B 2
O3B O 0.851(2) 0.4522(17) 0.3653(8) 0.087(4) Uani 0.356(6) 1 d . U P B 2
C13B C 0.670(5) 0.407(3) 0.3257(19) 0.038(3) Uani 0.356(6) 1 d . U P B 2
C14B C 0.602(2) 0.3626(14) 0.2366(8) 0.066(3) Uani 0.356(6) 1 d . . P B 2
H14B H 0.719301 0.393879 0.212752 0.079 Uiso 0.356(6) 1 calc R U P B 2
C15B C 0.506(2) 0.2212(15) 0.1979(11) 0.092(5) Uani 0.356(6) 1 d . . P B 2
H15D H 0.583393 0.165931 0.221487 0.137 Uiso 0.356(6) 1 calc R U P B 2
H15E H 0.493739 0.211890 0.137290 0.137 Uiso 0.356(6) 1 calc R U P B 2
H15F H 0.375062 0.191258 0.209119 0.137 Uiso 0.356(6) 1 calc R U P B 2
C16B C 0.457(4) 0.435(3) 0.1992(16) 0.047(3) Uani 0.356(6) 1 d D . P B 2
C17B C 0.508(3) 0.504(2) 0.1336(13) 0.059(4) Uani 0.356(6) 1 d D . P B 2
H17B H 0.616445 0.496046 0.112678 0.071 Uiso 0.356(6) 1 calc R U P B 2
C18B C 0.3981(18) 0.5858(14) 0.0986(7) 0.074(3) Uani 0.356(6) 1 d D . P B 2
H18B H 0.437602 0.633669 0.056127 0.089 Uiso 0.356(6) 1 calc R U P B 2
C19B C 0.2333(15) 0.5967(10) 0.1258(6) 0.062(2) Uani 0.356(6) 1 d D . P B 2
C20B C 0.1882(17) 0.5357(12) 0.1929(7) 0.061(3) Uani 0.356(6) 1 d D . P B 2
H20B H 0.078977 0.545599 0.212823 0.073 Uiso 0.356(6) 1 calc R U P B 2
C21B C 0.297(3) 0.460(2) 0.2323(16) 0.052(3) Uani 0.356(6) 1 d D . P B 2
H21B H 0.266424 0.425510 0.280463 0.062 Uiso 0.356(6) 1 calc R U P B 2
C22B C 0.0972(17) 0.6715(12) 0.0830(7) 0.094(4) Uani 0.356(6) 1 d . . P B 2
H22C H -0.028529 0.602658 0.054058 0.113 Uiso 0.356(6) 1 calc R U P B 2
H22D H 0.069749 0.728353 0.127926 0.113 Uiso 0.356(6) 1 calc R U P B 2
C24B C 0.321(2) 0.8961(14) 0.0822(13) 0.179(9) Uani 0.356(6) 1 d . . P B 2
H24D H 0.404495 0.871006 0.127726 0.269 Uiso 0.356(6) 1 calc R U P B 2
H24E H 0.251911 0.952666 0.105937 0.269 Uiso 0.356(6) 1 calc R U P B 2
H24F H 0.402118 0.946120 0.048264 0.269 Uiso 0.356(6) 1 calc R U P B 2
C25B C -0.026(2) 0.8048(15) -0.0162(11) 0.128(6) Uani 0.356(6) 1 d . . P B 2
H25D H 0.002655 0.854346 -0.061698 0.192 Uiso 0.356(6) 1 calc R U P B 2
H25E H -0.050988 0.863376 0.027704 0.192 Uiso 0.356(6) 1 calc R U P B 2
H25F H -0.141222 0.725578 -0.038105 0.192 Uiso 0.356(6) 1 calc R U P B 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
O2 Li1 1.893(5) . ?
O2 H2O 0.806(17) . ?
O2 H3O 0.839(17) . ?
N1 C1 1.326(3) . ?
N1 C12 1.356(3) . ?
N1 Li1 2.147(5) . ?
N2 C10 1.324(3) . ?
N2 C11 1.356(3) . ?
N2 Li1 2.076(4) . ?
C1 C2 1.397(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.347(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.385(4) . ?
C3 H3 0.9300 . ?
C4 C12 1.408(3) . ?
C4 C5 1.430(4) . ?
C5 C6 1.325(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.417(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(4) . ?
C7 C11 1.411(3) . ?
C8 C9 1.349(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.398(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.430(3) . ?
C23 C22B 1.439(11) . ?
C23 C22A 1.466(6) . ?
C23 C24A 1.472(8) . ?
C23 C25A 1.493(8) . ?
C23 C25B 1.578(14) . ?
C23 C24B 1.632(14) . ?
C23 H23 0.9800 . ?
Li1 O1B 1.779(18) . ?
Li1 O1A 1.958(9) . ?
O1A C13A 1.201(19) . ?
O3A C13A 1.247(18) . ?
C13A C14A 1.585(16) . ?
C14A C16A 1.558(17) . ?
C14A C15A 1.564(10) . ?
C14A H14A 0.9800 . ?
C15A H15A 0.9600 . ?
C15A H15B 0.9600 . ?
C15A H15C 0.9600 . ?
C16A C21A 1.34(2) . ?
C16A C17A 1.379(11) . ?
C17A C18A 1.385(9) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.388(8) . ?
C18A H18A 0.9300 . ?
C19A C20A 1.374(8) . ?
C19A C22A 1.512(7) . ?
C20A C21A 1.378(9) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
O1B C13B 1.34(3) . ?
O3B C13B 1.26(3) . ?
C13B C14B 1.41(3) . ?
C14B C15B 1.43(2) . ?
C14B C16B 1.51(3) . ?
C14B H14B 0.9800 . ?
C15B H15D 0.9600 . ?
C15B H15E 0.9600 . ?
C15B H15F 0.9600 . ?
C16B C17B 1.388(15) . ?
C16B C21B 1.44(4) . ?
C17B C18B 1.392(14) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.368(12) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.358(11) . ?
C19B C22B 1.515(13) . ?
C20B C21B 1.362(14) . ?
C20B H20B 0.9300 . ?
C21B H21B 0.9300 . ?
C22B H22C 0.9700 . ?
C22B H22D 0.9700 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?

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
Li1 O2 H2O 119(2) . . ?
Li1 O2 H3O 126(2) . . ?
H2O O2 H3O 108(3) . . ?
C1 N1 C12 117.1(2) . . ?
C1 N1 Li1 131.8(2) . . ?
C12 N1 Li1 110.97(18) . . ?
C10 N2 C11 118.2(2) . . ?
C10 N2 Li1 128.7(2) . . ?
C11 N2 Li1 112.97(19) . . ?
N1 C1 C2 123.3(3) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 120.4(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C12 117.1(3) . . ?
C3 C4 C5 123.7(3) . . ?
C12 C4 C5 119.2(3) . . ?
C6 C5 C4 121.1(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.8(3) . . ?
C5 C6 H6 119.1 . . ?
C7 C6 H6 119.1 . . ?
C8 C7 C11 117.2(3) . . ?
C8 C7 C6 123.6(3) . . ?
C11 C7 C6 119.2(3) . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 119.1(3) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 H9 120.4 . . ?
N2 C10 C9 122.8(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N2 C11 C7 122.3(2) . . ?
N2 C11 C12 118.35(19) . . ?
C7 C11 C12 119.4(2) . . ?
N1 C12 C4 123.0(2) . . ?
N1 C12 C11 117.7(2) . . ?
C4 C12 C11 119.3(2) . . ?
C22A C23 C24A 111.1(5) . . ?
C22A C23 C25A 113.8(6) . . ?
C24A C23 C25A 110.2(6) . . ?
C22B C23 C25B 106.2(8) . . ?
C22B C23 C24B 103.7(8) . . ?
C25B C23 C24B 104.5(8) . . ?
C22A C23 H23 107.1 . . ?
C24A C23 H23 107.1 . . ?
C25A C23 H23 107.1 . . ?
O1B Li1 O2 117.4(7) . . ?
O2 Li1 O1A 113.1(4) . . ?
O1B Li1 N2 113.4(7) . . ?
O2 Li1 N2 118.1(2) . . ?
O1A Li1 N2 109.2(3) . . ?
O1B Li1 N1 108.0(6) . . ?
O2 Li1 N1 113.9(2) . . ?
O1A Li1 N1 119.0(3) . . ?
N2 Li1 N1 79.65(16) . . ?
C13A O1A Li1 138.0(9) . . ?
O1A C13A O3A 128.2(14) . . ?
O1A C13A C14A 116.2(13) . . ?
O3A C13A C14A 114.5(11) . . ?
C16A C14A C15A 112.0(8) . . ?
C16A C14A C13A 109.4(9) . . ?
C15A C14A C13A 107.9(8) . . ?
C16A C14A H14A 109.2 . . ?
C15A C14A H14A 109.2 . . ?
C13A C14A H14A 109.2 . . ?
C14A C15A H15A 109.5 . . ?
C14A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C14A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
C21A C16A C17A 116.8(13) . . ?
C21A C16A C14A 118.5(11) . . ?
C17A C16A C14A 124.4(15) . . ?
C16A C17A C18A 120.4(12) . . ?
C16A C17A H17A 119.8 . . ?
C18A C17A H17A 119.8 . . ?
C17A C18A C19A 122.4(8) . . ?
C17A C18A H18A 118.8 . . ?
C19A C18A H18A 118.8 . . ?
C20A C19A C18A 116.0(5) . . ?
C20A C19A C22A 122.8(6) . . ?
C18A C19A C22A 121.2(6) . . ?
C19A C20A C21A 120.6(8) . . ?
C19A C20A H20A 119.7 . . ?
C21A C20A H20A 119.7 . . ?
C16A C21A C20A 123.8(12) . . ?
C16A C21A H21A 118.1 . . ?
C20A C21A H21A 118.1 . . ?
C23 C22A C19A 116.0(5) . . ?
C23 C22A H22A 108.3 . . ?
C19A C22A H22A 108.3 . . ?
C23 C22A H22B 108.3 . . ?
C19A C22A H22B 108.3 . . ?
H22A C22A H22B 107.4 . . ?
C23 C24A H24A 109.5 . . ?
C23 C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23 C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C23 C25A H25A 109.5 . . ?
C23 C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23 C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C13B O1B Li1 165.6(18) . . ?
O3B C13B O1B 113(2) . . ?
O3B C13B C14B 125(3) . . ?
O1B C13B C14B 119(2) . . ?
C13B C14B C15B 123.4(17) . . ?
C13B C14B C16B 110.2(19) . . ?
C15B C14B C16B 103.8(15) . . ?
C13B C14B H14B 106.1 . . ?
C15B C14B H14B 106.1 . . ?
C16B C14B H14B 106.1 . . ?
C14B C15B H15D 109.5 . . ?
C14B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C14B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
C17B C16B C21B 116(2) . . ?
C17B C16B C14B 115(2) . . ?
C21B C16B C14B 127.9(18) . . ?
C16B C17B C18B 121(2) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C19B C18B C17B 121.1(12) . . ?
C19B C18B H18B 119.4 . . ?
C17B C18B H18B 119.4 . . ?
C20B C19B C18B 118.5(9) . . ?
C20B C19B C22B 118.8(9) . . ?
C18B C19B C22B 122.7(9) . . ?
C19B C20B C21B 122.6(13) . . ?
C19B C20B H20B 118.7 . . ?
C21B C20B H20B 118.7 . . ?
C20B C21B C16B 120.0(19) . . ?
C20B C21B H21B 120.0 . . ?
C16B C21B H21B 120.0 . . ?
C23 C22B C19B 120.0(9) . . ?
C23 C22B H22C 107.3 . . ?
C19B C22B H22C 107.3 . . ?
C23 C22B H22D 107.3 . . ?
C19B C22B H22D 107.3 . . ?
H22C C22B H22D 106.9 . . ?
C23 C24B H24D 109.5 . . ?
C23 C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23 C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23 C25B H25D 109.5 . . ?
C23 C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23 C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?

_refine_diff_density_max         0.242
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.039

####################################################################### 
# 
# 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_SR_43_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2015740'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H20 Cs F N2 O2'
_chemical_formula_sum            'C27 H20 Cs F N2 O2'
_chemical_formula_weight         556.36

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'
Cs Cs -0.3680 2.1192 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   18.108(3)
_cell_length_b                   7.1063(12)
_cell_length_c                   19.003(3)
_cell_angle_alpha                90
_cell_angle_beta                 109.543(5)
_cell_angle_gamma                90
_cell_volume                     2304.5(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9996
_cell_measurement_theta_min      3.08
_cell_measurement_theta_max      26.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.604
_exptl_crystal_F_000             1104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.365
_exptl_crystal_size_min          0.045
_exptl_absorpt_coefficient_mu    1.642
_shelx_estimated_absorpt_T_min   0.494
_shelx_estimated_absorpt_T_max   0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4533
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            25136
_diffrn_reflns_av_unetI/netI     0.0427
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.084
_diffrn_reflns_theta_max         26.469
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4721
_reflns_number_gt                3667
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0380P)²+5.9777P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4721
_refine_ls_number_parameters     328
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1078
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cs1 Cs 0.27233(2) -0.22776(4) 0.33300(2) 0.04852(12) Uani 1 1 d . . . . .
O1A O 0.2043(12) 0.144(2) 0.3219(14) 0.076(4) Uani 0.61(4) 1 d D U P A 1
O2A O 0.1680(19) 0.433(2) 0.2923(14) 0.068(5) Uani 0.61(4) 1 d D U P A 1
O1B O 0.1791(18) 0.125(3) 0.2959(18) 0.062(4) Uani 0.39(4) 1 d D U P A 2
O2B O 0.187(3) 0.433(4) 0.314(2) 0.071(6) Uani 0.39(4) 1 d D U P A 2
N1 N 0.4529(3) -0.2723(5) 0.4293(3) 0.0551(10) Uani 1 1 d . . . . .
C1 C 0.3133(3) -0.1362(7) 0.5500(3) 0.0546(12) Uani 1 1 d . . . . .
H1 H 0.259657 -0.126786 0.525081 0.066 Uiso 1 1 calc R U . . .
N2 N 0.3583(2) -0.1783(5) 0.5101(2) 0.0455(9) Uani 1 1 d . . . . .
C2 C 0.3402(4) -0.1052(8) 0.6264(3) 0.0673(15) Uani 1 1 d . . . . .
H2 H 0.305696 -0.077198 0.651816 0.081 Uiso 1 1 calc R U . . .
C3 C 0.4181(4) -0.1168(8) 0.6629(3) 0.0701(16) Uani 1 1 d . . . . .
H3 H 0.437893 -0.094818 0.714018 0.084 Uiso 1 1 calc R U . . .
C4 C 0.4695(3) -0.1618(7) 0.6240(3) 0.0600(14) Uani 1 1 d . . . . .
C5 C 0.5512(4) -0.1783(9) 0.6599(4) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.572541 -0.155806 0.710942 0.099 Uiso 1 1 calc R U . . .
C6 C 0.5985(4) -0.2259(8) 0.6213(4) 0.083(2) Uani 1 1 d . . . . .
H6 H 0.652111 -0.236707 0.646140 0.100 Uiso 1 1 calc R U . . .
C7 C 0.5674(3) -0.2606(6) 0.5420(4) 0.0626(15) Uani 1 1 d . . . . .
C8 C 0.6139(4) -0.3117(9) 0.5009(6) 0.089(2) Uani 1 1 d . . . . .
H8 H 0.667630 -0.325865 0.524100 0.106 Uiso 1 1 calc R U . . .
C9 C 0.5814(4) -0.3414(8) 0.4267(6) 0.089(2) Uani 1 1 d . . . . .
H9 H 0.612681 -0.375848 0.398741 0.107 Uiso 1 1 calc R U . . .
C00C C 0.1237(3) 0.9493(6) 0.5893(3) 0.0472(11) Uani 1 1 d . . . . .
H00C H 0.110037 0.997066 0.541019 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4995(4) -0.3197(8) 0.3917(4) 0.0747(18) Uani 1 1 d . . . . .
H10 H 0.477850 -0.339549 0.340492 0.090 Uiso 1 1 calc R U . . .
C11 C 0.4859(3) -0.2425(6) 0.5035(3) 0.0458(11) Uani 1 1 d . . . . .
C12 C 0.4360(3) -0.1920(6) 0.5459(3) 0.0433(10) Uani 1 1 d . . . . .
C13 C 0.1598(3) 0.2773(6) 0.3174(2) 0.0398(9) Uani 1 1 d D . . . .
C14 C 0.0874(3) 0.2640(6) 0.3432(3) 0.0464(10) Uani 1 1 d . . . . .
H14 H 0.042244 0.312703 0.302671 0.056 Uiso 1 1 calc R U . B 1
C15 C 0.0691(4) 0.0664(8) 0.3577(4) 0.0781(19) Uani 1 1 d . . . . .
H15A H 0.025478 0.065328 0.375700 0.117 Uiso 1 1 calc R U . . .
H15B H 0.113935 0.011322 0.394533 0.117 Uiso 1 1 calc R U . . .
H15C H 0.056148 -0.004783 0.312267 0.117 Uiso 1 1 calc R U . . .
F1A F 0.23496(18) 0.4504(5) 0.59794(16) 0.0626(12) Uani 0.908(8) 1 d . . P C 1
C16A C 0.0991(3) 0.3905(6) 0.4110(2) 0.0438(10) Uani 0.908(8) 1 d . . P C 1
C17A C 0.1617(3) 0.3625(6) 0.4763(3) 0.0453(10) Uani 0.908(8) 1 d . . P C 1
H17A H 0.196743 0.264494 0.479541 0.054 Uiso 0.908(8) 1 calc R U P C 1
C18A C 0.1718(2) 0.4811(6) 0.5364(2) 0.0420(10) Uani 0.908(8) 1 d . . P C 1
C19A C 0.1222(2) 0.6284(6) 0.5362(2) 0.0351(9) Uani 0.908(8) 1 d . . P C 1
C20A C 0.0598(3) 0.6512(7) 0.4695(2) 0.0474(11) Uani 0.908(8) 1 d . . P C 1
H20A H 0.023934 0.747262 0.466193 0.057 Uiso 0.908(8) 1 calc R U P C 1
C21A C 0.0497(3) 0.5368(7) 0.4088(2) 0.0470(11) Uani 0.908(8) 1 d . . P C 1
H21A H 0.008045 0.559596 0.365090 0.056 Uiso 0.908(8) 1 calc R U P C 1
F1B F 0.0080(17) 0.761(4) 0.4657(16) 0.057(10) Uani 0.092(8) 1 d . . P C 2
C16B C 0.0991(3) 0.3905(6) 0.4110(2) 0.0438(10) Uani 0.092(8) 1 d . . P C 2
C17B C 0.1617(3) 0.3625(6) 0.4763(3) 0.0453(10) Uani 0.092(8) 1 d . . P C 2
H17B H 0.196743 0.264494 0.479541 0.054 Uiso 0.092(8) 1 calc R U P C 2
C18B C 0.1718(2) 0.4811(6) 0.5364(2) 0.0420(10) Uani 0.092(8) 1 d . . P C 2
H18B H 0.214423 0.460291 0.579518 0.050 Uiso 0.092(8) 1 calc R U P C 2
C19B C 0.1222(2) 0.6284(6) 0.5362(2) 0.0351(9) Uani 0.092(8) 1 d . . P C 2
C20B C 0.0598(3) 0.6512(7) 0.4695(2) 0.0474(11) Uani 0.092(8) 1 d . . P C 2
C21B C 0.0497(3) 0.5368(7) 0.4088(2) 0.0470(11) Uani 0.092(8) 1 d . . P C 2
H21B H 0.008045 0.559596 0.365090 0.056 Uiso 0.092(8) 1 calc R U P C 2
C22 C 0.1335(2) 0.7576(6) 0.6005(2) 0.0374(9) Uani 1 1 d . . . . .
C23 C 0.1541(3) 0.6902(7) 0.6732(3) 0.0491(11) Uani 1 1 d . . . . .
H23 H 0.161415 0.561799 0.682276 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1638(3) 0.8120(8) 0.7320(3) 0.0613(14) Uani 1 1 d . . . . .
H24 H 0.176821 0.764873 0.780249 0.074 Uiso 1 1 calc R U . . .
C25 C 0.1545(3) 1.0010(8) 0.7201(3) 0.0615(14) Uani 1 1 d . . . . .
H25 H 0.162068 1.082494 0.760222 0.074 Uiso 1 1 calc R U . . .
C26 C 0.1339(3) 1.0711(7) 0.6481(3) 0.0565(13) Uani 1 1 d . . . . .
H26 H 0.126896 1.199776 0.639570 0.068 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
Cs1 O2B 2.821(16) 1_545 ?
Cs1 O1A 2.892(11) . ?
Cs1 O1B 2.974(19) . ?
Cs1 O2A 3.000(17) 1_545 ?
Cs1 O1B 3.05(3) 2_545 ?
Cs1 O2A 3.14(3) 2_545 ?
Cs1 N1 3.183(5) . ?
Cs1 N2 3.221(4) . ?
Cs1 O1A 3.24(2) 2_545 ?
Cs1 O2B 3.31(5) 2_545 ?
Cs1 C13 3.468(4) 2_545 ?
Cs1 C6 3.907(5) 3_656 ?
O1A C13 1.229(10) . ?
O2A C13 1.234(10) . ?
O1B C13 1.246(13) . ?
O2B C13 1.223(14) . ?
N1 C10 1.320(7) . ?
N1 C11 1.351(7) . ?
C1 N2 1.319(6) . ?
C1 C2 1.386(7) . ?
C1 H1 0.9300 . ?
N2 C12 1.346(6) . ?
C2 C3 1.350(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.403(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.411(8) . ?
C4 C12 1.419(7) . ?
C5 C6 1.345(11) . ?
C5 H5 0.9300 . ?
C6 C7 1.443(10) . ?
C6 H6 0.9300 . ?
C7 C8 1.375(10) . ?
C7 C11 1.418(7) . ?
C8 C9 1.349(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.417(10) . ?
C9 H9 0.9300 . ?
C00C C26 1.377(7) . ?
C00C C22 1.381(6) . ?
C00C H00C 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.444(7) . ?
C13 C14 1.549(6) . ?
C14 C15 1.489(7) . ?
C14 C16B 1.525(6) . ?
C14 C16A 1.525(6) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
F1A C18A 1.352(5) . ?
C16A C21A 1.364(6) . ?
C16A C17A 1.386(6) . ?
C17A C18A 1.383(6) . ?
C17A H17A 0.9300 . ?
C18A C19A 1.378(6) . ?
C19A C20A 1.396(6) . ?
C19A C22 1.487(6) . ?
C20A C21A 1.374(6) . ?
C20A H20A 0.9300 . ?
C21A H21A 0.9300 . ?
F1B C20B 1.20(3) . ?
C16B C21B 1.364(6) . ?
C16B C17B 1.386(6) . ?
C17B C18B 1.383(6) . ?
C17B H17B 0.9300 . ?
C18B C19B 1.378(6) . ?
C18B H18B 0.9300 . ?
C19B C20B 1.396(6) . ?
C19B C22 1.487(6) . ?
C20B C21B 1.374(6) . ?
C21B H21B 0.9300 . ?
C22 C23 1.391(6) . ?
C23 C24 1.376(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.362(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(8) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2B Cs1 O1B 116.5(12) 1_545 . ?
O1A Cs1 O2A 119.9(7) . 1_545 ?
O1A Cs1 O1B 119.0(4) . 2_545 ?
O2A Cs1 O1B 81.0(7) 1_545 2_545 ?
O1A Cs1 O2A 81.9(5) . 2_545 ?
O2A Cs1 O2A 116.3(7) 1_545 2_545 ?
O2B Cs1 N1 113.8(10) 1_545 . ?
O1A Cs1 N1 117.6(5) . . ?
O1B Cs1 N1 127.8(6) . . ?
O2A Cs1 N1 120.4(6) 1_545 . ?
O1B Cs1 N1 84.9(6) 2_545 . ?
O2A Cs1 N1 85.7(5) 2_545 . ?
O2B Cs1 N2 106.4(7) 1_545 . ?
O1A Cs1 N2 91.2(5) . . ?
O1B Cs1 N2 101.1(6) . . ?
O2A Cs1 N2 113.6(4) 1_545 . ?
O1B Cs1 N2 135.1(6) 2_545 . ?
O2A Cs1 N2 125.7(5) 2_545 . ?
N1 Cs1 N2 50.62(11) . . ?
O1A Cs1 O1A 111.9(5) . 2_545 ?
O2A Cs1 O1A 78.6(6) 1_545 2_545 ?
O2A Cs1 O1A 39.8(3) 2_545 2_545 ?
N1 Cs1 O1A 94.2(4) . 2_545 ?
N2 Cs1 O1A 144.6(4) . 2_545 ?
O1A Cs1 O2B 80.4(5) . 2_545 ?
O2A Cs1 O2B 111.0(6) 1_545 2_545 ?
O2A Cs1 O2B 7.1(12) 2_545 2_545 ?
N1 Cs1 O2B 92.5(8) . 2_545 ?
N2 Cs1 O2B 132.5(8) . 2_545 ?
O1A Cs1 O2B 36.9(4) 2_545 2_545 ?
O2B Cs1 C13 103.4(10) 1_545 2_545 ?
O1A Cs1 C13 101.0(4) . 2_545 ?
O1B Cs1 C13 97.2(5) . 2_545 ?
O2A Cs1 C13 99.3(6) 1_545 2_545 ?
O1B Cs1 C13 20.8(3) 2_545 2_545 ?
O2A Cs1 C13 20.76(18) 2_545 2_545 ?
N1 Cs1 C13 84.03(11) . 2_545 ?
N2 Cs1 C13 132.80(10) . 2_545 ?
O1A Cs1 C13 20.75(17) 2_545 2_545 ?
O2B Cs1 C13 20.6(3) 2_545 2_545 ?
O1A Cs1 C6 58.1(5) . 3_656 ?
O2A Cs1 C6 177.5(5) 1_545 3_656 ?
O2A Cs1 C6 62.3(4) 2_545 3_656 ?
N1 Cs1 C6 62.02(11) . 3_656 ?
N2 Cs1 C6 68.50(13) . 3_656 ?
O1A Cs1 C6 100.6(2) 2_545 3_656 ?
C13 Cs1 C6 79.84(16) 2_545 3_656 ?
C13 O1A Cs1 164.4(15) . . ?
C13 O1A Cs1 90.1(11) . 2 ?
Cs1 O1A Cs1 98.1(5) . 2 ?
C13 O2A Cs1 140.2(17) . 1_565 ?
C13 O2A Cs1 94.8(16) . 2 ?
Cs1 O2A Cs1 98.1(8) 1_565 2 ?
C13 O1B Cs1 149(2) . . ?
C13 O1B Cs1 98.8(14) . 2 ?
Cs1 O1B Cs1 100.7(5) . 2 ?
C13 O2B Cs1 168(3) . 1_565 ?
C13 O2B Cs1 87(2) . 2 ?
Cs1 O2B Cs1 97.9(12) 1_565 2 ?
C10 N1 C11 117.7(5) . . ?
C10 N1 Cs1 115.7(4) . . ?
C11 N1 Cs1 126.6(3) . . ?
N2 C1 C2 124.7(5) . . ?
N2 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C1 N2 C12 117.9(4) . . ?
C1 N2 Cs1 116.7(3) . . ?
C12 N2 Cs1 125.3(3) . . ?
C3 C2 C1 117.9(5) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 120.4(5) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C5 122.5(6) . . ?
C3 C4 C12 117.2(5) . . ?
C5 C4 C12 120.3(6) . . ?
C6 C5 C4 120.9(6) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 121.1(5) . . ?
C5 C6 Cs1 96.6(4) . 3_656 ?
C7 C6 Cs1 111.6(4) . 3_656 ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
Cs1 C6 H6 60.6 3_656 . ?
C8 C7 C11 117.4(7) . . ?
C8 C7 C6 122.7(6) . . ?
C11 C7 C6 119.9(6) . . ?
C9 C8 C7 120.0(6) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 119.7(6) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C26 C00C C22 121.3(5) . . ?
C26 C00C H00C 119.4 . . ?
C22 C00C H00C 119.4 . . ?
N1 C10 C9 122.2(7) . . ?
N1 C10 H10 118.9 . . ?
C9 C10 H10 118.9 . . ?
N1 C11 C7 123.1(5) . . ?
N1 C11 C12 118.7(4) . . ?
C7 C11 C12 118.2(5) . . ?
N2 C12 C4 121.8(5) . . ?
N2 C12 C11 118.7(4) . . ?
C4 C12 C11 119.6(4) . . ?
O1A C13 O2A 124(2) . . ?
O2B C13 O1B 127(3) . . ?
O2B C13 C14 118(3) . . ?
O1A C13 C14 122.4(11) . . ?
O2A C13 C14 113.7(17) . . ?
O1B C13 C14 114.2(13) . . ?
O1A C13 Cs1 69.2(11) . 2 ?
O2A C13 Cs1 64.5(15) . 2 ?
C14 C13 Cs1 146.3(3) . 2 ?
C15 C14 C16B 112.1(4) . . ?
C15 C14 C16A 112.1(4) . . ?
C15 C14 C13 112.3(4) . . ?
C16B C14 C13 109.7(3) . . ?
C16A C14 C13 109.7(3) . . ?
C15 C14 H14 107.5 . . ?
C16A C14 H14 107.5 . . ?
C13 C14 H14 107.5 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C21A C16A C17A 118.0(4) . . ?
C21A C16A C14 121.2(4) . . ?
C17A C16A C14 120.8(4) . . ?
C18A C17A C16A 119.7(4) . . ?
C18A C17A H17A 120.2 . . ?
C16A C17A H17A 120.2 . . ?
F1A C18A C19A 119.2(4) . . ?
F1A C18A C17A 117.1(4) . . ?
C19A C18A C17A 123.7(4) . . ?
C18A C19A C20A 114.9(4) . . ?
C18A C19A C22 123.8(4) . . ?
C20A C19A C22 121.3(4) . . ?
C21A C20A C19A 122.3(4) . . ?
C21A C20A H20A 118.9 . . ?
C19A C20A H20A 118.9 . . ?
C16A C21A C20A 121.6(4) . . ?
C16A C21A H21A 119.2 . . ?
C20A C21A H21A 119.2 . . ?
C21B C16B C17B 118.0(4) . . ?
C21B C16B C14 121.2(4) . . ?
C17B C16B C14 120.8(4) . . ?
C18B C17B C16B 119.7(4) . . ?
C18B C17B H17B 120.2 . . ?
C16B C17B H17B 120.2 . . ?
C19B C18B C17B 123.7(4) . . ?
C19B C18B H18B 118.2 . . ?
C17B C18B H18B 118.2 . . ?
C18B C19B C20B 114.9(4) . . ?
C18B C19B C22 123.8(4) . . ?
C20B C19B C22 121.3(4) . . ?
F1B C20B C21B 116.7(14) . . ?
F1B C20B C19B 120.6(14) . . ?
C21B C20B C19B 122.3(4) . . ?
C16B C21B C20B 121.6(4) . . ?
C16B C21B H21B 119.2 . . ?
C20B C21B H21B 119.2 . . ?
C00C C22 C23 118.1(4) . . ?
C00C C22 C19A 120.5(4) . . ?
C23 C22 C19A 121.4(4) . . ?
C00C C22 C19B 120.5(4) . . ?
C23 C22 C19B 121.4(4) . . ?
C24 C23 C22 120.6(5) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.7(5) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 119.7(5) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C00C C26 C25 119.7(5) . . ?
C00C C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?

_refine_diff_density_max         0.633
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.088

####################################################################### 
# 
# 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_SR_145_glassrod_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2015739'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H43 K N2 O4'
_chemical_formula_sum            'C38 H43 K N2 O4'
_chemical_formula_weight         630.84

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'
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.3951(10)
_cell_length_b                   10.6836(12)
_cell_length_c                   17.2357(19)
_cell_angle_alpha                72.414(5)
_cell_angle_beta                 77.519(5)
_cell_angle_gamma                88.313(5)
_cell_volume                     1780.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9963
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      25.56

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.169
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.189
_shelx_estimated_absorpt_T_min   0.911
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5990
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35049
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0640
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.985
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             6246
_reflns_number_gt                4257
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+4.8688P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6246
_refine_ls_number_parameters     441
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1380
_refine_ls_R_factor_gt           0.0929
_refine_ls_wR_factor_ref         0.2931
_refine_ls_wR_factor_gt          0.2284
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_restrained_S_all      1.100
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K 0.25879(11) 0.82875(11) 0.49547(7) 0.0550(4) Uani 1 1 d . . . . .
O1 O 0.0487(3) 0.9466(3) 0.56074(19) 0.0544(9) Uani 1 1 d . . . . .
H1A H 0.000000 1.000000 0.500000 0.09(3) Uiso 1 2 d S . P . .
O2 O -0.1207(4) 1.0272(4) 0.6294(2) 0.0648(10) Uani 1 1 d . . . . .
O3 O 0.4564(4) 1.0111(3) 0.43731(19) 0.0559(9) Uani 1 1 d . . . . .
H3A H 0.500000 1.000000 0.500000 0.11(3) Uiso 1 2 d S . P . .
O4 O 0.6137(4) 1.1634(4) 0.3752(2) 0.0666(11) Uani 1 1 d . . . . .
N1 N 0.3283(5) 0.5646(4) 0.5552(3) 0.0590(11) Uani 1 1 d . . . . .
N2 N 0.1798(5) 0.6274(4) 0.4383(3) 0.0590(11) Uani 1 1 d . . . . .
C1 C 0.4037(7) 0.5316(6) 0.6106(4) 0.0756(18) Uani 1 1 d . . . . .
H1 H 0.431487 0.597183 0.629215 0.091 Uiso 1 1 calc R U . . .
C2 C 0.4438(8) 0.4040(7) 0.6426(4) 0.089(2) Uani 1 1 d . . . . .
H2 H 0.498214 0.386224 0.680689 0.107 Uiso 1 1 calc R U . . .
C3 C 0.4029(7) 0.3072(6) 0.6179(4) 0.082(2) Uani 1 1 d . . . . .
H3 H 0.428234 0.221680 0.639267 0.099 Uiso 1 1 calc R U . . .
C4 C 0.3226(6) 0.3348(5) 0.5602(4) 0.0642(15) Uani 1 1 d . . . . .
C5 C 0.2750(8) 0.2383(5) 0.5304(5) 0.083(2) Uani 1 1 d . . . . .
H5 H 0.296541 0.151169 0.551160 0.100 Uiso 1 1 calc R U . . .
C6 C 0.2009(7) 0.2689(6) 0.4740(4) 0.0783(19) Uani 1 1 d . . . . .
H6 H 0.173095 0.203132 0.455524 0.094 Uiso 1 1 calc R U . . .
C7 C 0.1631(6) 0.4001(5) 0.4412(4) 0.0648(15) Uani 1 1 d . . . . .
C8 C 0.0830(8) 0.4356(7) 0.3832(4) 0.086(2) Uani 1 1 d . . . . .
H8 H 0.051421 0.372762 0.363883 0.103 Uiso 1 1 calc R U . . .
C9 C 0.0526(8) 0.5616(7) 0.3557(4) 0.085(2) Uani 1 1 d . . . . .
H9 H -0.002921 0.586399 0.318384 0.102 Uiso 1 1 calc R U . . .
C10 C 0.1044(7) 0.6562(6) 0.3832(4) 0.0741(17) Uani 1 1 d . . . . .
H10 H 0.084649 0.743616 0.361590 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2089(5) 0.4991(5) 0.4684(3) 0.0538(12) Uani 1 1 d . . . . .
C12 C 0.2884(6) 0.4664(5) 0.5291(3) 0.0543(13) Uani 1 1 d . . . . .
C13 C -0.0170(4) 0.9717(4) 0.6263(3) 0.0411(10) Uani 1 1 d . . . . .
C14 C 0.0456(5) 0.9242(5) 0.7017(3) 0.0465(11) Uani 1 1 d . . . . .
H14 H 0.141545 0.932497 0.681538 0.056 Uiso 1 1 calc R U . . .
C15 C 0.0074(7) 1.0092(6) 0.7600(4) 0.0735(17) Uani 1 1 d . . . . .
H15A H 0.044471 0.974675 0.808293 0.110 Uiso 1 1 calc R U . . .
H15B H -0.086898 1.008537 0.777016 0.110 Uiso 1 1 calc R U . . .
H15C H 0.040698 1.097744 0.731264 0.110 Uiso 1 1 calc R U . . .
C16 C 0.0085(5) 0.7792(5) 0.7464(3) 0.0473(11) Uani 1 1 d . . . . .
C17 C -0.1185(6) 0.7361(6) 0.7853(3) 0.0661(15) Uani 1 1 d . . . . .
H17 H -0.184653 0.796580 0.784954 0.079 Uiso 1 1 calc R U . . .
C18 C -0.1504(7) 0.6033(6) 0.8253(4) 0.0752(17) Uani 1 1 d . . . . .
H18 H -0.237645 0.576009 0.850525 0.090 Uiso 1 1 calc R U . . .
C19 C -0.0545(7) 0.5123(6) 0.8277(3) 0.0698(16) Uani 1 1 d . . . . .
C20 C 0.0729(6) 0.5532(6) 0.7892(3) 0.0668(15) Uani 1 1 d . . . . .
H20 H 0.138596 0.492190 0.789790 0.080 Uiso 1 1 calc R U . . .
C21 C 0.1046(5) 0.6868(5) 0.7490(3) 0.0537(12) Uani 1 1 d . . . . .
H21 H 0.191806 0.713794 0.723450 0.064 Uiso 1 1 calc R U . . .
C22A C -0.0897(10) 0.3642(7) 0.8706(4) 0.102(3) Uani 1 1 d . . . . .
H22A H -0.182859 0.349459 0.874604 0.123 Uiso 1 1 calc R U . . .
H22B H -0.041234 0.315582 0.835134 0.123 Uiso 1 1 calc R U . . .
C23A C -0.0623(13) 0.3101(8) 0.9539(5) 0.129(4) Uani 1 1 d . . . . .
H23A H 0.030991 0.330058 0.949097 0.155 Uiso 1 1 calc R U . . .
C24A C -0.0808(19) 0.1585(10) 0.9810(8) 0.221(8) Uani 1 1 d . . . . .
H24A H -0.041955 0.120436 1.028166 0.332 Uiso 1 1 calc R U . . .
H24B H -0.038666 0.126567 0.935724 0.332 Uiso 1 1 calc R U . . .
H24C H -0.173165 0.134601 0.995891 0.332 Uiso 1 1 calc R U . . .
C26 C 0.5166(5) 1.1050(4) 0.3752(3) 0.0416(10) Uani 1 1 d . . . . .
C25A C -0.1353(17) 0.3595(13) 1.0167(6) 0.186(6) Uani 1 1 d . . . . .
H25A H -0.109958 0.317206 1.068461 0.279 Uiso 1 1 calc R U . . .
H25B H -0.227713 0.342284 1.022847 0.279 Uiso 1 1 calc R U . . .
H25C H -0.117984 0.452490 1.001376 0.279 Uiso 1 1 calc R U . . .
C27 C 0.4566(5) 1.1359(5) 0.2983(3) 0.0492(11) Uani 1 1 d . . . . .
H27 H 0.360580 1.127523 0.317876 0.059 Uiso 1 1 calc R U . . .
C28 C 0.4908(7) 1.2764(6) 0.2421(4) 0.0780(18) Uani 1 1 d . . . . .
H28A H 0.447368 1.293813 0.196326 0.117 Uiso 1 1 calc R U . . .
H28B H 0.584457 1.287409 0.221108 0.117 Uiso 1 1 calc R U . . .
H28C H 0.462076 1.336376 0.273513 0.117 Uiso 1 1 calc R U . . .
C29A C 0.4969(5) 1.0350(5) 0.2525(3) 0.0477(11) Uani 1 1 d . . . . .
C30A C 0.6247(6) 1.0264(6) 0.2135(3) 0.0648(15) Uani 1 1 d . . . . .
H30A H 0.689115 1.084089 0.214655 0.078 Uiso 1 1 calc R U . . .
C31A C 0.6602(6) 0.9329(7) 0.1722(4) 0.0760(18) Uani 1 1 d . . . . .
H31A H 0.747930 0.929094 0.146405 0.091 Uiso 1 1 calc R U . . .
C32A C 0.5676(7) 0.8456(6) 0.1689(3) 0.0697(16) Uani 1 1 d . . . . .
C34 C 0.4044(5) 0.9487(5) 0.2494(3) 0.0537(12) Uani 1 1 d . . . . .
H34 H 0.316763 0.952376 0.275520 0.064 Uiso 1 1 calc R U . . .
C33A C 0.4405(6) 0.8551(6) 0.2073(3) 0.0649(15) Uani 1 1 d . . . . .
H33A H 0.375953 0.798071 0.205689 0.078 Uiso 1 1 calc R U . . .
C35A C 0.625(10) 0.732(12) 0.132(7) 0.095(7) Uani 0.34(4) 1 d . U P A 1
H35A H 0.611132 0.647719 0.174362 0.114 Uiso 0.34(4) 1 calc R U P A 1
H35B H 0.719111 0.747870 0.107927 0.114 Uiso 0.34(4) 1 calc R U P A 1
C36A C 0.545(10) 0.738(6) 0.060(4) 0.097(6) Uani 0.34(4) 1 d . U P A 1
H36A H 0.451106 0.711245 0.077060 0.116 Uiso 0.34(4) 1 calc R U P A 1
C37A C 0.589(5) 0.859(4) -0.012(3) 0.121(12) Uani 0.34(4) 1 d . U P A 1
H37A H 0.554430 0.854603 -0.058849 0.182 Uiso 0.34(4) 1 calc R U P A 1
H37B H 0.683723 0.864692 -0.027836 0.182 Uiso 0.34(4) 1 calc R U P A 1
H37C H 0.557519 0.935356 0.003081 0.182 Uiso 0.34(4) 1 calc R U P A 1
C38A C 0.646(7) 0.658(5) 0.005(3) 0.18(2) Uani 0.34(4) 1 d . U P A 1
H38A H 0.614897 0.659592 -0.043176 0.270 Uiso 0.34(4) 1 calc R U P A 1
H38B H 0.650730 0.569045 0.038954 0.270 Uiso 0.34(4) 1 calc R U P A 1
H38C H 0.732729 0.700196 -0.011267 0.270 Uiso 0.34(4) 1 calc R U P A 1
C35B C 0.595(5) 0.742(5) 0.124(3) 0.095(7) Uani 0.66(4) 1 d . U P A 2
H35C H 0.686734 0.721057 0.120353 0.114 Uiso 0.66(4) 1 calc R U P A 2
H35D H 0.542775 0.663560 0.158863 0.114 Uiso 0.66(4) 1 calc R U P A 2
C36B C 0.568(4) 0.773(3) 0.0397(16) 0.097(6) Uani 0.66(4) 1 d . U P A 2
H36B H 0.479730 0.808404 0.042846 0.116 Uiso 0.66(4) 1 calc R U P A 2
C37B C 0.659(3) 0.878(2) -0.0198(11) 0.123(6) Uani 0.66(4) 1 d . U P A 2
H37D H 0.637382 0.900478 -0.073498 0.185 Uiso 0.66(4) 1 calc R U P A 2
H37E H 0.748099 0.848759 -0.024070 0.185 Uiso 0.66(4) 1 calc R U P A 2
H37F H 0.652581 0.954418 -0.000735 0.185 Uiso 0.66(4) 1 calc R U P A 2
C38B C 0.560(3) 0.6349(17) 0.0224(11) 0.126(7) Uani 0.66(4) 1 d . U P A 2
H38D H 0.542186 0.649138 -0.032025 0.189 Uiso 0.66(4) 1 calc R U P A 2
H38E H 0.489764 0.580524 0.063636 0.189 Uiso 0.66(4) 1 calc R U P A 2
H38F H 0.641693 0.592020 0.025266 0.189 Uiso 0.66(4) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 O3 2.681(4) . ?
K1 O1 2.692(3) . ?
K1 N1 2.827(4) . ?
K1 N2 2.830(4) . ?
K1 O4 2.852(4) 2_676 ?
K1 O2 2.875(4) 2_576 ?
O1 C13 1.287(5) . ?
O1 H1A 1.237(3) . ?
O2 C13 1.213(5) . ?
O3 C26 1.282(5) . ?
O3 H3A 1.232(3) . ?
O4 C26 1.202(5) . ?
N1 C1 1.325(7) . ?
N1 C12 1.366(6) . ?
N2 C10 1.318(7) . ?
N2 C11 1.362(6) . ?
C1 C2 1.396(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.343(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.393(9) . ?
C3 H3 0.9300 . ?
C4 C12 1.410(7) . ?
C4 C5 1.425(9) . ?
C5 C6 1.328(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.423(8) . ?
C6 H6 0.9300 . ?
C7 C8 1.396(9) . ?
C7 C11 1.411(7) . ?
C8 C9 1.338(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.404(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.427(7) . ?
C13 C14 1.522(6) . ?
C14 C16 1.526(7) . ?
C14 C15 1.534(7) . ?
C14 H14 0.9800 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 C17 1.367(7) . ?
C16 C21 1.382(7) . ?
C17 C18 1.391(8) . ?
C17 H17 0.9300 . ?
C18 C19 1.370(9) . ?
C18 H18 0.9300 . ?
C19 C20 1.365(9) . ?
C19 C22A 1.548(9) . ?
C20 C21 1.399(8) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C22A C23A 1.464(11) . ?
C22A H22A 0.9700 . ?
C22A H22B 0.9700 . ?
C23A C25A 1.411(15) . ?
C23A C24A 1.549(13) . ?
C23A H23A 0.9800 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C26 C27 1.527(6) . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C27 C29A 1.519(7) . ?
C27 C28 1.523(7) . ?
C27 H27 0.9800 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29A C30A 1.367(7) . ?
C29A C34 1.372(7) . ?
C30A C31A 1.391(8) . ?
C30A H30A 0.9300 . ?
C31A C32A 1.382(9) . ?
C31A H31A 0.9300 . ?
C32A C33A 1.360(8) . ?
C32A C35B 1.52(5) . ?
C32A C35A 1.58(11) . ?
C34 C33A 1.402(8) . ?
C34 H34 0.9300 . ?
C33A H33A 0.9300 . ?
C35A C36A 1.62(12) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A C37A 1.50(6) . ?
C36A C38A 1.65(10) . ?
C36A H36A 0.9800 . ?
C37A H37A 0.9600 . ?
C37A H37B 0.9600 . ?
C37A H37C 0.9600 . ?
C38A H38A 0.9600 . ?
C38A H38B 0.9600 . ?
C38A H38C 0.9600 . ?
C35B C36B 1.48(5) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B C37B 1.47(3) . ?
C36B C38B 1.60(4) . ?
C36B H36B 0.9800 . ?
C37B H37D 0.9600 . ?
C37B H37E 0.9600 . ?
C37B H37F 0.9600 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?

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
O3 K1 O1 105.72(12) . . ?
O3 K1 N1 116.79(13) . . ?
O1 K1 N1 127.57(13) . . ?
O3 K1 N2 133.86(13) . . ?
O1 K1 N2 111.20(13) . . ?
N1 K1 N2 57.31(12) . . ?
O3 K1 O4 69.13(10) . 2_676 ?
O1 K1 O4 90.67(12) . 2_676 ?
N1 K1 O4 78.02(13) . 2_676 ?
N2 K1 O4 135.00(13) . 2_676 ?
O3 K1 O2 91.18(11) . 2_576 ?
O1 K1 O2 68.23(10) . 2_576 ?
N1 K1 O2 135.38(13) . 2_576 ?
N2 K1 O2 78.14(12) . 2_576 ?
O4 K1 O2 146.55(13) 2_676 2_576 ?
C13 O1 K1 146.3(3) . . ?
C13 O1 H1A 110.5(3) . . ?
K1 O1 H1A 103.17(18) . . ?
C13 O2 K1 133.4(3) . 2_576 ?
C26 O3 K1 146.5(3) . . ?
C26 O3 H3A 111.4(3) . . ?
K1 O3 H3A 102.03(18) . . ?
C26 O4 K1 132.7(3) . 2_676 ?
C1 N1 C12 117.0(5) . . ?
C1 N1 K1 120.0(4) . . ?
C12 N1 K1 123.1(3) . . ?
C10 N2 C11 117.4(5) . . ?
C10 N2 K1 119.2(4) . . ?
C11 N2 K1 123.3(3) . . ?
N1 C1 C2 123.7(6) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 119.2(6) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.1(6) . . ?
C2 C3 H3 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 C12 117.5(5) . . ?
C3 C4 C5 123.8(6) . . ?
C12 C4 C5 118.7(6) . . ?
C6 C5 C4 122.0(5) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C8 C7 C11 118.4(5) . . ?
C8 C7 C6 123.1(5) . . ?
C11 C7 C6 118.5(6) . . ?
C9 C8 C7 119.0(6) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C10 119.9(6) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
N2 C10 C9 123.3(6) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
N2 C11 C7 122.0(5) . . ?
N2 C11 C12 117.9(4) . . ?
C7 C11 C12 120.2(5) . . ?
N1 C12 C4 122.4(5) . . ?
N1 C12 C11 118.4(4) . . ?
C4 C12 C11 119.2(5) . . ?
O2 C13 O1 123.9(4) . . ?
O2 C13 C14 121.9(4) . . ?
O1 C13 C14 114.2(4) . . ?
C13 C14 C16 109.8(4) . . ?
C13 C14 C15 111.1(4) . . ?
C16 C14 C15 112.1(4) . . ?
C13 C14 H14 107.9 . . ?
C16 C14 H14 107.9 . . ?
C15 C14 H14 107.9 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 117.9(5) . . ?
C17 C16 C14 122.1(5) . . ?
C21 C16 C14 120.0(4) . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C19 C18 C17 120.6(6) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 C18 119.2(6) . . ?
C20 C19 C22A 119.9(7) . . ?
C18 C19 C22A 120.8(7) . . ?
C19 C20 C21 120.1(6) . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 121.1(5) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23A C22A C19 115.7(6) . . ?
C23A C22A H22A 108.4 . . ?
C19 C22A H22A 108.4 . . ?
C23A C22A H22B 108.4 . . ?
C19 C22A H22B 108.4 . . ?
H22A C22A H22B 107.4 . . ?
C25A C23A C22A 116.5(10) . . ?
C25A C23A C24A 110.0(9) . . ?
C22A C23A C24A 108.7(9) . . ?
C25A C23A H23A 107.1 . . ?
C22A C23A H23A 107.1 . . ?
C24A C23A H23A 107.1 . . ?
C23A C24A H24A 109.5 . . ?
C23A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C23A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
O4 C26 O3 124.0(4) . . ?
O4 C26 C27 121.7(4) . . ?
O3 C26 C27 114.3(4) . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C23A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C29A C27 C28 112.6(4) . . ?
C29A C27 C26 110.0(4) . . ?
C28 C27 C26 111.8(4) . . ?
C29A C27 H27 107.4 . . ?
C28 C27 H27 107.4 . . ?
C26 C27 H27 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30A C29A C34 117.9(5) . . ?
C30A C29A C27 121.8(5) . . ?
C34 C29A C27 120.2(5) . . ?
C29A C30A C31A 121.2(6) . . ?
C29A C30A H30A 119.4 . . ?
C31A C30A H30A 119.4 . . ?
C32A C31A C30A 121.3(6) . . ?
C32A C31A H31A 119.4 . . ?
C30A C31A H31A 119.4 . . ?
C33A C32A C31A 117.3(5) . . ?
C33A C32A C35B 117(2) . . ?
C31A C32A C35B 126(2) . . ?
C33A C32A C35A 127(4) . . ?
C31A C32A C35A 115(4) . . ?
C29A C34 C33A 120.7(5) . . ?
C29A C34 H34 119.7 . . ?
C33A C34 H34 119.7 . . ?
C32A C33A C34 121.6(6) . . ?
C32A C33A H33A 119.2 . . ?
C34 C33A H33A 119.2 . . ?
C32A C35A C36A 105(5) . . ?
C32A C35A H35A 110.8 . . ?
C36A C35A H35A 110.8 . . ?
C32A C35A H35B 110.8 . . ?
C36A C35A H35B 110.8 . . ?
H35A C35A H35B 108.9 . . ?
C37A C36A C35A 109(7) . . ?
C37A C36A C38A 86(4) . . ?
C35A C36A C38A 100(7) . . ?
C37A C36A H36A 118.7 . . ?
C35A C36A H36A 118.7 . . ?
C38A C36A H36A 118.7 . . ?
C36A C37A H37A 109.5 . . ?
C36A C37A H37B 109.5 . . ?
H37A C37A H37B 109.5 . . ?
C36A C37A H37C 109.5 . . ?
H37A C37A H37C 109.5 . . ?
H37B C37A H37C 109.5 . . ?
C36A C38A H38A 109.5 . . ?
C36A C38A H38B 109.5 . . ?
H38A C38A H38B 109.5 . . ?
C36A C38A H38C 109.5 . . ?
H38A C38A H38C 109.5 . . ?
H38B C38A H38C 109.5 . . ?
C36B C35B C32A 118(3) . . ?
C36B C35B H35C 107.8 . . ?
C32A C35B H35C 107.8 . . ?
C36B C35B H35D 107.8 . . ?
C32A C35B H35D 107.8 . . ?
H35C C35B H35D 107.1 . . ?
C37B C36B C35B 111(3) . . ?
C37B C36B C38B 120(2) . . ?
C35B C36B C38B 106(3) . . ?
C37B C36B H36B 106.6 . . ?
C35B C36B H36B 106.6 . . ?
C38B C36B H36B 106.6 . . ?
C36B C37B H37D 109.5 . . ?
C36B C37B H37E 109.5 . . ?
H37D C37B H37E 109.5 . . ?
C36B C37B H37F 109.5 . . ?
H37D C37B H37F 109.5 . . ?
H37E C37B H37F 109.5 . . ?
C36B C38B H38D 109.5 . . ?
C36B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C36B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?

_refine_diff_density_max         1.054
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_SR40_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2015738'
loop_
_audit_author_name
_audit_author_address
'Muhammad Usman Anwar'
;University of Nizwa
Oman
;
_audit_update_record             
;
2020-09-13 deposited with the CCDC.	2020-11-24 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H46 F2 Li2 N4 O7'
_chemical_formula_sum            'C54 H46 F2 Li2 N4 O7'
_chemical_formula_weight         914.83

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'
Li Li -0.0003 0.0001 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/c 1'
_space_group_name_Hall           '-I 2yc'

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

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

_cell_length_a                   19.4525(11)
_cell_length_b                   6.6516(3)
_cell_length_c                   35.989(2)
_cell_angle_alpha                90
_cell_angle_beta                 98.923(3)
_cell_angle_gamma                90
_cell_volume                     4600.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9666
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      26.36

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.321
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    0.092
_shelx_estimated_absorpt_T_min   0.7060
_shelx_estimated_absorpt_T_max   0.7454
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7060
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71076
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30472
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_theta_min         3.116
_diffrn_reflns_theta_max         26.386
_diffrn_reflns_theta_full        25.243
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4655
_reflns_number_gt                3566
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0742P)²+3.6342P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4655
_refine_ls_number_parameters     377
_refine_ls_number_restraints     63
_refine_ls_R_factor_all          0.0694
_refine_ls_R_factor_gt           0.0500
_refine_ls_wR_factor_ref         0.1512
_refine_ls_wR_factor_gt          0.1323
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O5 O -0.01485(6) 0.65497(17) 0.20919(3) 0.0388(3) Uani 1 1 d . . . . .
H5A H -0.019205 0.566257 0.192854 0.058 Uiso 1 1 d R U . . .
H5B H -0.014495 0.774877 0.204104 0.058 Uiso 1 1 d R U . . .
O7 O 0.000000 0.3021(2) 0.250000 0.0328(3) Uani 1 2 d S T P . .
H7 H 0.005140 0.223806 0.267310 0.049 Uiso 1 1 d R U . . .
N1 N 0.14227(7) 0.5252(2) 0.20979(4) 0.0414(4) Uani 1 1 d . . . . .
N2 N 0.16745(7) 0.4907(2) 0.28557(5) 0.0414(4) Uani 1 1 d . . . . .
C1 C 0.13088(11) 0.5443(3) 0.17268(6) 0.0522(5) Uani 1 1 d . . . . .
H1 H 0.085025 0.551853 0.160692 0.063 Uiso 1 1 calc R U . . .
C2 C 0.18372(13) 0.5536(3) 0.15053(7) 0.0643(6) Uani 1 1 d . . . . .
H2 H 0.173096 0.567096 0.124550 0.077 Uiso 1 1 calc R U . . .
C3 C 0.25081(12) 0.5425(3) 0.16762(8) 0.0629(6) Uani 1 1 d . . . . .
H3 H 0.286646 0.549235 0.153304 0.076 Uiso 1 1 calc R U . . .
C4 C 0.26626(10) 0.5212(3) 0.20628(7) 0.0517(5) Uani 1 1 d . . . . .
C5 C 0.33571(10) 0.5069(3) 0.22617(9) 0.0634(7) Uani 1 1 d . . . . .
H5 H 0.372996 0.511077 0.212844 0.076 Uiso 1 1 calc R U . . .
C6 C 0.34786(10) 0.4879(3) 0.26335(9) 0.0643(7) Uani 1 1 d . . . . .
H6 H 0.393570 0.478810 0.275502 0.077 Uiso 1 1 calc R U . . .
C7 C 0.29216(9) 0.4810(3) 0.28526(7) 0.0519(5) Uani 1 1 d . . . . .
C8 C 0.30271(11) 0.4604(3) 0.32403(8) 0.0641(7) Uani 1 1 d . . . . .
H8 H 0.347679 0.450930 0.337190 0.077 Uiso 1 1 calc R U . . .
C9 C 0.24710(13) 0.4541(3) 0.34288(7) 0.0644(6) Uani 1 1 d . . . . .
H9 H 0.253664 0.439207 0.368880 0.077 Uiso 1 1 calc R U . . .
C10 C 0.18015(11) 0.4704(3) 0.32249(6) 0.0524(5) Uani 1 1 d . . . . .
H10 H 0.142561 0.466713 0.335601 0.063 Uiso 1 1 calc R U . . .
C11 C 0.22279(8) 0.4947(2) 0.26681(6) 0.0410(4) Uani 1 1 d . . . . .
C12 C 0.20945(8) 0.5148(2) 0.22672(6) 0.0405(4) Uani 1 1 d . . . . .
Li1 Li 0.06815(14) 0.5320(4) 0.24921(9) 0.0392(6) Uani 1 1 d . . . . .
F1A F 0.2580(7) 0.2512(15) 0.0595(4) 0.120(5) Uani 0.4855 1 d . . P A 1
F1B F 0.2533(5) 0.2549(14) 0.0653(4) 0.091(3) Uani 0.5145 1 d . . P A 2
O3 O 0.48347(7) 0.43712(19) 0.18753(3) 0.0452(3) Uani 1 1 d . . . . .
O4 O 0.47431(7) 0.15219(19) 0.15489(4) 0.0495(3) Uani 1 1 d . . . . .
C40 C 0.48080(8) 0.3375(3) 0.15768(5) 0.0369(4) Uani 1 1 d . . . . .
C41 C 0.48482(11) 0.4589(3) 0.12178(5) 0.0495(5) Uani 1 1 d . . . . .
H41 H 0.508942 0.585392 0.129191 0.059 Uiso 1 1 calc R U . . .
C42 C 0.52691(14) 0.3463(5) 0.09578(7) 0.0813(8) Uani 1 1 d . . . . .
H42A H 0.572460 0.316978 0.109110 0.122 Uiso 1 1 calc R U . . .
H42B H 0.530969 0.428289 0.074273 0.122 Uiso 1 1 calc R U . . .
H42C H 0.503677 0.222971 0.087640 0.122 Uiso 1 1 calc R U . . .
C43 C 0.41210(11) 0.5097(3) 0.10232(5) 0.0475(5) Uani 1 1 d . . . . .
C44 C 0.36437(12) 0.3600(3) 0.09128(6) 0.0581(5) Uani 1 1 d . . . . .
H44 H 0.376413 0.226303 0.096297 0.070 Uiso 1 1 calc R U . . .
C45 C 0.29928(13) 0.4068(3) 0.07297(6) 0.0596(6) Uani 1 1 d . . . . .
C46 C 0.27596(12) 0.6000(3) 0.06431(5) 0.0553(5) Uani 1 1 d . . . . .
C47 C 0.32438(14) 0.7478(3) 0.07681(7) 0.0706(7) Uani 1 1 d . . . . .
H47 H 0.311740 0.881647 0.072581 0.085 Uiso 1 1 calc R U . . .
C48 C 0.39007(13) 0.7057(3) 0.09514(7) 0.0656(6) Uani 1 1 d . . . . .
H48 H 0.420370 0.811042 0.102887 0.079 Uiso 1 1 calc R U . . .
C49A C 0.2028(4) 0.6559(9) 0.0463(3) 0.053(2) Uani 0.709(6) 1 d D U P B 1
C50A C 0.1926(3) 0.8318(7) 0.02495(12) 0.0661(12) Uani 0.709(6) 1 d D U P B 1
H50A H 0.230449 0.912543 0.022173 0.079 Uiso 0.709(6) 1 calc R U P B 1
C51A C 0.1267(3) 0.8868(10) 0.00788(16) 0.0803(17) Uani 0.709(6) 1 d D U P B 1
H51A H 0.120597 1.003421 -0.006517 0.096 Uiso 0.709(6) 1 calc R U P B 1
C52A C 0.0702(4) 0.7704(11) 0.0121(3) 0.088(2) Uani 0.709(6) 1 d D U P B 1
H52A H 0.025641 0.810426 0.001450 0.106 Uiso 0.709(6) 1 calc R U P B 1
C53A C 0.0799(2) 0.5958(8) 0.03191(13) 0.0939(16) Uani 0.709(6) 1 d D U P B 1
H53A H 0.041798 0.514892 0.034295 0.113 Uiso 0.709(6) 1 calc R U P B 1
C54A C 0.1456(2) 0.5374(6) 0.04852(11) 0.0804(14) Uani 0.709(6) 1 d D U P B 1
H54A H 0.151299 0.415805 0.061398 0.096 Uiso 0.709(6) 1 calc R U P B 1
C49B C 0.2112(10) 0.637(2) 0.0401(8) 0.057(5) Uani 0.291(6) 1 d D . P B 2
C50B C 0.1839(6) 0.8291(19) 0.0428(4) 0.075(3) Uani 0.291(6) 1 d D . P B 2
H50B H 0.209723 0.923752 0.058084 0.090 Uiso 0.291(6) 1 calc R U P B 2
C51B C 0.1190(8) 0.883(2) 0.0234(4) 0.083(4) Uani 0.291(6) 1 d D . P B 2
H51B H 0.102186 1.013363 0.025004 0.099 Uiso 0.291(6) 1 calc R U P B 2
C52B C 0.0804(10) 0.741(3) 0.0020(6) 0.102(8) Uani 0.291(6) 1 d D . P B 2
H52B H 0.037019 0.773957 -0.011304 0.123 Uiso 0.291(6) 1 calc R U P B 2
C53B C 0.1052(5) 0.5518(19) 0.0000(3) 0.101(4) Uani 0.291(6) 1 d D . P B 2
H53B H 0.077895 0.455012 -0.013911 0.122 Uiso 0.291(6) 1 calc R U P B 2
C54B C 0.1703(5) 0.5008(15) 0.0182(3) 0.080(3) Uani 0.291(6) 1 d D . P B 2
H54B H 0.186890 0.371171 0.015746 0.096 Uiso 0.291(6) 1 calc R U P B 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
O5 Li1 2.113(3) 2 ?
O5 Li1 2.151(3) . ?
O5 H5A 0.8281 . ?
O5 H5B 0.8186 . ?
O7 Li1 2.027(3) . ?
O7 Li1 2.027(3) 2 ?
O7 H7 0.8060 . ?
O7 H7 0.8060 2 ?
N1 C1 1.326(3) . ?
N1 C12 1.355(2) . ?
N1 Li1 2.174(3) . ?
N2 C10 1.320(3) . ?
N2 C11 1.357(2) . ?
N2 Li1 2.176(3) . ?
C1 C2 1.396(3) . ?
C1 H1 0.9300 . ?
C2 C3 1.356(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(3) . ?
C3 H3 0.9300 . ?
C4 C12 1.420(3) . ?
C4 C5 1.431(3) . ?
C5 C6 1.328(4) . ?
C5 H5 0.9300 . ?
C6 C7 1.436(3) . ?
C6 H6 0.9300 . ?
C7 C8 1.385(3) . ?
C7 C11 1.411(3) . ?
C8 C9 1.364(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.396(3) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.432(3) . ?
Li1 Li1 2.661(5) 2 ?
F1A C45 1.353(10) . ?
F1B C45 1.350(9) . ?
O3 C40 1.257(2) . ?
O4 C40 1.241(2) . ?
C40 C41 1.536(2) . ?
C41 C43 1.516(3) . ?
C41 C42 1.531(3) . ?
C41 H41 0.9800 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.378(3) . ?
C43 C48 1.384(3) . ?
C44 C45 1.370(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.382(3) . ?
C46 C47 1.387(3) . ?
C46 C49B 1.438(18) . ?
C46 C49A 1.515(7) . ?
C47 C48 1.373(3) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49A C54A 1.376(8) . ?
C49A C50A 1.398(8) . ?
C50A C51A 1.382(7) . ?
C50A H50A 0.9300 . ?
C51A C52A 1.372(8) . ?
C51A H51A 0.9300 . ?
C52A C53A 1.361(8) . ?
C52A H52A 0.9300 . ?
C53A C54A 1.380(5) . ?
C53A H53A 0.9300 . ?
C54A H54A 0.9300 . ?
C49B C54B 1.372(15) . ?
C49B C50B 1.390(15) . ?
C50B C51B 1.392(13) . ?
C50B H50B 0.9300 . ?
C51B C52B 1.372(15) . ?
C51B H51B 0.9300 . ?
C52B C53B 1.351(15) . ?
C52B H52B 0.9300 . ?
C53B C54B 1.375(11) . ?
C53B H53B 0.9300 . ?
C54B H54B 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Li1 O5 Li1 77.19(12) 2 . ?
Li1 O5 H5A 102.7 2 . ?
Li1 O5 H5A 100.8 . . ?
Li1 O5 H5B 123.9 2 . ?
Li1 O5 H5B 119.3 . . ?
H5A O5 H5B 122.6 . . ?
Li1 O7 Li1 82.04(16) . 2 ?
Li1 O7 H7 119.7 . . ?
Li1 O7 H7 118.6 2 . ?
Li1 O7 H7 118.64(8) . 2 ?
Li1 O7 H7 119.67(9) 2 2 ?
H7 O7 H7 99.6 . 2 ?
C1 N1 C12 117.18(16) . . ?
C1 N1 Li1 129.14(15) . . ?
C12 N1 Li1 113.48(14) . . ?
C10 N2 C11 117.63(16) . . ?
C10 N2 Li1 128.92(15) . . ?
C11 N2 Li1 113.40(15) . . ?
N1 C1 C2 123.8(2) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.7(2) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 120.35(18) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C12 117.30(19) . . ?
C3 C4 C5 123.42(19) . . ?
C12 C4 C5 119.3(2) . . ?
C6 C5 C4 121.14(19) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C5 C6 C7 121.6(2) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C8 C7 C11 117.5(2) . . ?
C8 C7 C6 123.3(2) . . ?
C11 C7 C6 119.2(2) . . ?
C9 C8 C7 119.93(19) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 118.9(2) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.4(2) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C7 122.6(2) . . ?
N2 C11 C12 118.00(15) . . ?
C7 C11 C12 119.37(17) . . ?
N1 C12 C4 122.62(19) . . ?
N1 C12 C11 117.98(15) . . ?
C4 C12 C11 119.40(17) . . ?
O7 Li1 O5 83.59(11) . 2 ?
O7 Li1 O5 82.63(10) . . ?
O5 Li1 O5 85.83(11) 2 . ?
O7 Li1 N1 119.66(14) . . ?
O5 Li1 N1 156.62(15) 2 . ?
O5 Li1 N1 94.36(13) . . ?
O7 Li1 N2 114.69(14) . . ?
O5 Li1 N2 96.32(13) 2 . ?
O5 Li1 N2 162.66(15) . . ?
N1 Li1 N2 76.88(10) . . ?
O7 Li1 Li1 48.98(8) . 2 ?
O5 Li1 Li1 52.04(10) 2 2 ?
O5 Li1 Li1 50.77(10) . 2 ?
N1 Li1 Li1 141.1(2) . 2 ?
N2 Li1 Li1 141.4(2) . 2 ?
O4 C40 O3 125.67(16) . . ?
O4 C40 C41 118.16(16) . . ?
O3 C40 C41 116.16(16) . . ?
C43 C41 C42 112.07(18) . . ?
C43 C41 C40 109.90(15) . . ?
C42 C41 C40 111.01(18) . . ?
C43 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C40 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C44 C43 C48 116.86(19) . . ?
C44 C43 C41 120.72(18) . . ?
C48 C43 C41 122.42(18) . . ?
C45 C44 C43 120.38(19) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
F1B C45 C44 117.5(4) . . ?
F1A C45 C44 116.8(5) . . ?
F1B C45 C46 117.8(4) . . ?
F1A C45 C46 118.4(5) . . ?
C44 C45 C46 124.5(2) . . ?
C45 C46 C47 113.8(2) . . ?
C45 C46 C49B 121.6(7) . . ?
C47 C46 C49B 124.1(7) . . ?
C45 C46 C49A 125.3(3) . . ?
C47 C46 C49A 120.7(3) . . ?
C48 C47 C46 123.1(2) . . ?
C48 C47 H47 118.5 . . ?
C46 C47 H47 118.5 . . ?
C47 C48 C43 121.3(2) . . ?
C47 C48 H48 119.3 . . ?
C43 C48 H48 119.3 . . ?
C54A C49A C50A 117.6(5) . . ?
C54A C49A C46 123.3(6) . . ?
C50A C49A C46 119.0(6) . . ?
C51A C50A C49A 120.7(5) . . ?
C51A C50A H50A 119.7 . . ?
C49A C50A H50A 119.7 . . ?
C52A C51A C50A 120.3(6) . . ?
C52A C51A H51A 119.8 . . ?
C50A C51A H51A 119.8 . . ?
C53A C52A C51A 119.4(6) . . ?
C53A C52A H52A 120.3 . . ?
C51A C52A H52A 120.3 . . ?
C52A C53A C54A 120.7(5) . . ?
C52A C53A H53A 119.6 . . ?
C54A C53A H53A 119.6 . . ?
C49A C54A C53A 121.1(4) . . ?
C49A C54A H54A 119.4 . . ?
C53A C54A H54A 119.4 . . ?
C54B C49B C50B 117.0(14) . . ?
C54B C49B C46 127.5(12) . . ?
C50B C49B C46 115.1(12) . . ?
C49B C50B C51B 121.9(12) . . ?
C49B C50B H50B 119.0 . . ?
C51B C50B H50B 119.0 . . ?
C52B C51B C50B 118.5(13) . . ?
C52B C51B H51B 120.7 . . ?
C50B C51B H51B 120.7 . . ?
C53B C52B C51B 120.3(14) . . ?
C53B C52B H52B 119.9 . . ?
C51B C52B H52B 119.9 . . ?
C52B C53B C54B 120.9(11) . . ?
C52B C53B H53B 119.5 . . ?
C54B C53B H53B 119.5 . . ?
C49B C54B C53B 121.3(11) . . ?
C49B C54B H54B 119.4 . . ?
C53B C54B H54B 119.4 . . ?

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
C12 N1 C1 C2 0.1(3) . . . . ?
Li1 N1 C1 C2 174.60(18) . . . . ?
N1 C1 C2 C3 0.1(3) . . . . ?
C1 C2 C3 C4 0.4(3) . . . . ?
C2 C3 C4 C12 -0.9(3) . . . . ?
C2 C3 C4 C5 179.50(19) . . . . ?
C3 C4 C5 C6 179.56(19) . . . . ?
C12 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 -0.1(3) . . . . ?
C5 C6 C7 C8 179.72(19) . . . . ?
C5 C6 C7 C11 0.0(3) . . . . ?
C11 C7 C8 C9 0.0(3) . . . . ?
C6 C7 C8 C9 -179.70(18) . . . . ?
C7 C8 C9 C10 -0.5(3) . . . . ?
C11 N2 C10 C9 0.4(3) . . . . ?
Li1 N2 C10 C9 -176.87(18) . . . . ?
C8 C9 C10 N2 0.4(3) . . . . ?
C10 N2 C11 C7 -0.9(2) . . . . ?
Li1 N2 C11 C7 176.72(15) . . . . ?
C10 N2 C11 C12 179.42(15) . . . . ?
Li1 N2 C11 C12 -2.93(19) . . . . ?
C8 C7 C11 N2 0.8(2) . . . . ?
C6 C7 C11 N2 -179.53(15) . . . . ?
C8 C7 C11 C12 -179.60(16) . . . . ?
C6 C7 C11 C12 0.1(2) . . . . ?
C1 N1 C12 C4 -0.7(2) . . . . ?
Li1 N1 C12 C4 -176.06(14) . . . . ?
C1 N1 C12 C11 179.85(15) . . . . ?
Li1 N1 C12 C11 4.52(19) . . . . ?
C3 C4 C12 N1 1.1(2) . . . . ?
C5 C4 C12 N1 -179.28(15) . . . . ?
C3 C4 C12 C11 -179.45(16) . . . . ?
C5 C4 C12 C11 0.1(2) . . . . ?
N2 C11 C12 N1 -1.1(2) . . . . ?
C7 C11 C12 N1 179.25(14) . . . . ?
N2 C11 C12 C4 179.47(14) . . . . ?
C7 C11 C12 C4 -0.2(2) . . . . ?
O4 C40 C41 C43 86.4(2) . . . . ?
O3 C40 C41 C43 -92.65(19) . . . . ?
O4 C40 C41 C42 -38.2(2) . . . . ?
O3 C40 C41 C42 142.80(19) . . . . ?
C42 C41 C43 C44 66.2(3) . . . . ?
C40 C41 C43 C44 -57.7(2) . . . . ?
C42 C41 C43 C48 -114.5(3) . . . . ?
C40 C41 C43 C48 121.5(2) . . . . ?
C48 C43 C44 C45 2.1(3) . . . . ?
C41 C43 C44 C45 -178.54(19) . . . . ?
C43 C44 C45 F1B -175.3(7) . . . . ?
C43 C44 C45 F1A 173.2(9) . . . . ?
C43 C44 C45 C46 -0.3(4) . . . . ?
F1B C45 C46 C47 173.4(7) . . . . ?
F1A C45 C46 C47 -175.1(9) . . . . ?
C44 C45 C46 C47 -1.6(3) . . . . ?
F1B C45 C46 C49B -14.7(16) . . . . ?
C44 C45 C46 C49B 170.3(14) . . . . ?
F1A C45 C46 C49A 10.7(11) . . . . ?
C44 C45 C46 C49A -175.8(6) . . . . ?
C45 C46 C47 C48 1.8(4) . . . . ?
C49B C46 C47 C48 -169.9(14) . . . . ?
C49A C46 C47 C48 176.3(6) . . . . ?
C46 C47 C48 C43 0.0(4) . . . . ?
C44 C43 C48 C47 -2.0(4) . . . . ?
C41 C43 C48 C47 178.7(2) . . . . ?
C45 C46 C49A C54A 23.9(11) . . . . ?
C47 C46 C49A C54A -149.9(6) . . . . ?
C45 C46 C49A C50A -153.0(5) . . . . ?
C47 C46 C49A C50A 33.1(10) . . . . ?
C54A C49A C50A C51A 2.3(10) . . . . ?
C46 C49A C50A C51A 179.5(6) . . . . ?
C49A C50A C51A C52A 0.7(9) . . . . ?
C50A C51A C52A C53A -2.7(12) . . . . ?
C51A C52A C53A C54A 1.5(12) . . . . ?
C50A C49A C54A C53A -3.5(11) . . . . ?
C46 C49A C54A C53A 179.5(6) . . . . ?
C52A C53A C54A C49A 1.7(10) . . . . ?
C45 C46 C49B C54B -11(3) . . . . ?
C47 C46 C49B C54B 160.2(19) . . . . ?
C45 C46 C49B C50B 161.1(14) . . . . ?
C47 C46 C49B C50B -28(3) . . . . ?
C54B C49B C50B C51B -2(3) . . . . ?
C46 C49B C50B C51B -174.9(15) . . . . ?
C49B C50B C51B C52B 2(3) . . . . ?
C50B C51B C52B C53B 0(3) . . . . ?
C51B C52B C53B C54B -2(3) . . . . ?
C50B C49B C54B C53B 0(3) . . . . ?
C46 C49B C54B C53B 171.7(19) . . . . ?
C52B C53B C54B C49B 2(3) . . . . ?

_refine_diff_density_max         0.240
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.041

