# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 2022

####################################################################### 
# 
# 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_syn-A1
_database_code_depnum_ccdc_archive 'CCDC 2107206'
loop_
_audit_author_name
_audit_author_address
'Wei Wei'
;Capital Normal University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H32 Mg N6 O14'
_chemical_formula_weight         821.00

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'
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'
Mg Mg 0.1719 0.1771 '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                   9.0813(2)
_cell_length_b                   15.6295(3)
_cell_length_c                   16.8870(3)
_cell_angle_alpha                64.472(2)
_cell_angle_beta                 85.9190(10)
_cell_angle_gamma                80.7210(10)
_cell_volume                     2134.58(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5632
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_F_000             852
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.969
_shelx_estimated_absorpt_T_min   0.773
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8938
_exptl_absorpt_correction_T_max  0.9424
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23577
_diffrn_reflns_av_unetI/netI     0.0371
_diffrn_reflns_av_R_equivalents  0.0401
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         4.934
_diffrn_reflns_theta_max         73.915
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8345
_reflns_number_gt                7104
_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.0550P)²+1.2254P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         8345
_refine_ls_number_parameters     548
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1236
_refine_ls_wR_factor_gt          0.1197
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_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
Mg1 Mg -0.16798(6) 0.47890(4) 0.88967(4) 0.02341(14) Uani 1 1 d . . . . .
O1 O -0.61333(13) 0.96583(9) 0.62608(8) 0.0269(3) Uani 1 1 d . . . . .
N1 N -0.6281(2) 0.70988(12) 0.90191(11) 0.0361(4) Uani 1 1 d . . . . .
C1 C -0.4916(2) 0.84276(14) 0.85500(12) 0.0318(4) Uani 1 1 d . . . . .
H1A H -0.398551 0.864632 0.851541 0.038 Uiso 1 1 calc R U . . .
O2 O -0.21293(14) 1.03864(10) 0.72066(9) 0.0302(3) Uani 1 1 d . . . . .
N2 N -0.41390(16) 1.00083(10) 0.67523(9) 0.0230(3) Uani 1 1 d . . . . .
C2 C -0.5015(2) 0.74563(15) 0.89602(13) 0.0364(5) Uani 1 1 d . . . . .
H2 H -0.413776 0.702181 0.921279 0.044 Uiso 1 1 calc R U . . .
O3 O -0.12618(14) 0.68354(9) 0.45830(8) 0.0283(3) Uani 1 1 d . . . . .
N3 N 0.07104(16) 0.74042(11) 0.48504(9) 0.0228(3) Uani 1 1 d . . . . .
C3 C -0.7510(2) 0.77289(15) 0.86656(13) 0.0369(5) Uani 1 1 d . . . . .
H3 H -0.842016 0.748925 0.869679 0.044 Uiso 1 1 calc R U . . .
O4 O 0.26896(14) 0.79864(10) 0.50871(9) 0.0314(3) Uani 1 1 d . . . . .
N4 N -0.02772(15) 0.50135(11) 0.77196(9) 0.0237(3) Uani 1 1 d . . . . .
C4 C -0.7514(2) 0.87045(15) 0.82608(12) 0.0324(4) Uani 1 1 d . . . . .
H4 H -0.841549 0.912232 0.803010 0.039 Uiso 1 1 calc R U . . .
O5 O 0.28226(15) 0.33577(11) 0.90979(10) 0.0407(3) Uani 1 1 d . . . . .
N5 N 0.3815(2) 0.38553(15) 0.87176(13) 0.0444(5) Uani 1 1 d . . . . .
C5 C -0.6192(2) 0.90787(13) 0.81896(11) 0.0265(4) Uani 1 1 d . . . . .
O6 O 0.38889(15) 0.46093(11) 0.87982(10) 0.0375(3) Uani 1 1 d . . . . .
N6 N -0.16461(17) 0.69792(12) 0.81918(10) 0.0304(4) Uani 1 1 d . . . . .
C6 C -0.6177(2) 1.01292(13) 0.77670(11) 0.0260(4) Uani 1 1 d . . . . .
C7 C -0.7264(2) 1.07242(15) 0.80031(12) 0.0318(4) Uani 1 1 d . . . . .
H7 H -0.798026 1.044036 0.843738 0.038 Uiso 1 1 calc R U . . .
O8 O -0.24695(17) 0.71128(11) 0.75833(9) 0.0439(4) Uani 1 1 d . . . . .
C8 C -0.7331(2) 1.17165(15) 0.76232(13) 0.0346(4) Uani 1 1 d . . . . .
O9 O -0.1178(2) 0.76476(11) 0.82503(12) 0.0566(5) Uani 1 1 d . . . . .
C9 C -0.8550(3) 1.23397(18) 0.78592(17) 0.0492(6) Uani 1 1 d . . . . .
H9A H -0.917826 1.193542 0.832048 0.074 Uiso 1 1 calc R U . . .
H9B H -0.915941 1.275606 0.733958 0.074 Uiso 1 1 calc R U . . .
H9C H -0.810780 1.273419 0.807130 0.074 Uiso 1 1 calc R U . . .
O10 O -0.12850(14) 0.61311(9) 0.87935(7) 0.0254(3) Uani 1 1 d . . . . .
C10 C -0.6253(2) 1.21197(14) 0.69978(13) 0.0337(4) Uani 1 1 d . . . . .
H10 H -0.624909 1.279251 0.674794 0.040 Uiso 1 1 calc R U . . .
O11 O -0.28594(15) 0.46261(9) 1.00089(8) 0.0306(3) Uani 1 1 d . . . . .
C11 C -0.5189(2) 1.15491(13) 0.67370(12) 0.0293(4) Uani 1 1 d . . . . .
H11 H -0.447707 1.183426 0.629998 0.035 Uiso 1 1 calc R U . . .
O12 O 0.02186(14) 0.41320(10) 0.96108(8) 0.0288(3) Uani 1 1 d . . . . .
C12 C -0.5160(2) 1.05642(13) 0.71121(11) 0.0247(4) Uani 1 1 d . . . . .
C13 C -0.25944(19) 1.00044(12) 0.68001(11) 0.0233(4) Uani 1 1 d . . . . .
O14 O -0.35245(13) 0.54028(10) 0.80911(8) 0.0311(3) Uani 1 1 d . . . . .
C14 C -0.47858(19) 0.95692(12) 0.63157(11) 0.0227(3) Uani 1 1 d . . . . .
C15 C -0.37536(19) 0.89995(12) 0.59485(10) 0.0216(3) Uani 1 1 d . . . . .
C16 C -0.43156(19) 0.84623(13) 0.56055(11) 0.0241(4) Uani 1 1 d . . . . .
H16 H -0.536080 0.845615 0.561238 0.029 Uiso 1 1 calc R U . . .
C17 C -0.33518(19) 0.79253(13) 0.52467(11) 0.0244(4) Uani 1 1 d . . . . .
H17 H -0.374534 0.754606 0.502299 0.029 Uiso 1 1 calc R U . . .
C18 C -0.18342(19) 0.79442(12) 0.52165(11) 0.0226(3) Uani 1 1 d . . . . .
C19 C -0.12327(19) 0.84900(12) 0.55639(10) 0.0211(3) Uani 1 1 d . . . . .
C20 C -0.21994(19) 0.90102(12) 0.59464(10) 0.0206(3) Uani 1 1 d . . . . .
C21 C -0.16004(19) 0.95141(12) 0.63412(10) 0.0216(3) Uani 1 1 d . . . . .
C22 C -0.0077(2) 0.95186(13) 0.63246(11) 0.0242(4) Uani 1 1 d . . . . .
H22 H 0.032116 0.986078 0.658675 0.029 Uiso 1 1 calc R U . . .
C23 C 0.08858(19) 0.90235(13) 0.59250(11) 0.0240(4) Uani 1 1 d . . . . .
H23 H 0.192909 0.903868 0.591211 0.029 Uiso 1 1 calc R U . . .
C24 C 0.03223(19) 0.85133(12) 0.55496(11) 0.0222(3) Uani 1 1 d . . . . .
C25 C 0.13478(19) 0.79717(13) 0.51468(11) 0.0243(4) Uani 1 1 d . . . . .
C26 C -0.08299(19) 0.73565(13) 0.48540(11) 0.0232(3) Uani 1 1 d . . . . .
C27 C 0.17011(18) 0.67235(13) 0.46152(11) 0.0237(4) Uani 1 1 d . . . . .
C28 C 0.2335(2) 0.70119(14) 0.37846(12) 0.0295(4) Uani 1 1 d . . . . .
H28 H 0.215952 0.766422 0.337078 0.035 Uiso 1 1 calc R U . . .
C29 C 0.3230(2) 0.63349(15) 0.35644(12) 0.0307(4) Uani 1 1 d . . . . .
H29 H 0.369160 0.653273 0.300294 0.037 Uiso 1 1 calc R U . . .
C30 C 0.34603(19) 0.53691(14) 0.41573(12) 0.0275(4) Uani 1 1 d . . . . .
C31 C 0.4345(2) 0.46213(16) 0.39041(14) 0.0346(4) Uani 1 1 d . . . . .
H31A H 0.366207 0.432167 0.371301 0.052 Uiso 1 1 calc R U . . .
H31B H 0.491895 0.413175 0.441104 0.052 Uiso 1 1 calc R U . . .
H31C H 0.502886 0.492448 0.342360 0.052 Uiso 1 1 calc R U . . .
C32 C 0.28025(18) 0.51003(14) 0.49848(12) 0.0249(4) Uani 1 1 d . . . . .
H32 H 0.294490 0.444464 0.539236 0.030 Uiso 1 1 calc R U . . .
C33 C 0.19423(18) 0.57700(13) 0.52278(11) 0.0229(4) Uani 1 1 d . . . . .
C34 C 0.12313(18) 0.54736(13) 0.61118(11) 0.0220(3) Uani 1 1 d . . . . .
C35 C 0.01461(18) 0.48737(13) 0.63571(11) 0.0227(3) Uani 1 1 d . . . . .
H35 H -0.009374 0.460324 0.598384 0.027 Uiso 1 1 calc R U . . .
C36 C -0.05839(19) 0.46738(13) 0.71536(11) 0.0242(4) Uani 1 1 d . . . . .
H36 H -0.134125 0.427508 0.730596 0.029 Uiso 1 1 calc R U . . .
C37 C 0.08219(19) 0.55564(14) 0.74976(11) 0.0260(4) Uani 1 1 d . . . . .
H37 H 0.108748 0.578008 0.790177 0.031 Uiso 1 1 calc R U . . .
C38 C 0.15858(19) 0.58058(13) 0.67110(11) 0.0253(4) Uani 1 1 d . . . . .
H38 H 0.234592 0.619992 0.657870 0.030 Uiso 1 1 calc R U . . .
H11A H -0.299550 0.499416 1.034212 0.038 Uiso 1 1 d R U . . .
H12A H 0.043650 0.398506 1.019502 0.038 Uiso 1 1 d R U . . .
H14A H -0.370260 0.608106 0.785212 0.038 Uiso 1 1 d R U . . .
H12B H 0.106550 0.393286 0.942202 0.038 Uiso 1 1 d R U . . .
H14B H -0.445360 0.528406 0.829402 0.038 Uiso 1 1 d R U . . .
H11B H -0.315960 0.397896 1.041712 0.038 Uiso 1 1 d R U . . .
O7 O 0.5035(4) 0.3446(3) 0.8463(3) 0.0438(14) Uani 0.585(9) 1 d . . P A 1
O7A O 0.4297(6) 0.3825(3) 0.8016(3) 0.0384(16) Uani 0.415(9) 1 d . . P A 2
O13 O -0.21923(17) 0.34990(12) 0.89646(10) 0.0280(4) Uani 0.812(3) 1 d . . P B
1
O13A O -0.2696(7) 0.2825(5) 0.9006(4) 0.0280(4) Uani 0.188(3) 1 d . . P B 2
H13B H -0.172007 0.290522 0.930510 0.042 Uiso 1 1 d R U . . .
H13A H -0.307207 0.353322 0.887610 0.042 Uiso 1 1 d 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
Mg1 O11 2.0321(13) . ?
Mg1 O12 2.0343(14) . ?
Mg1 O14 2.0637(14) . ?
Mg1 O13 2.0952(17) . ?
Mg1 O10 2.1161(14) . ?
Mg1 N4 2.2090(15) . ?
O1 C14 1.215(2) . ?
N1 C2 1.336(3) . ?
N1 C3 1.344(3) . ?
C1 C2 1.386(3) . ?
C1 C5 1.392(3) . ?
C1 H1A 0.9500 . ?
O2 C13 1.217(2) . ?
N2 C13 1.410(2) . ?
N2 C14 1.410(2) . ?
N2 C12 1.449(2) . ?
C2 H2 0.9500 . ?
O3 C26 1.215(2) . ?
N3 C25 1.401(2) . ?
N3 C26 1.412(2) . ?
N3 C27 1.450(2) . ?
C3 C4 1.376(3) . ?
C3 H3 0.9500 . ?
O4 C25 1.219(2) . ?
N4 C36 1.340(2) . ?
N4 C37 1.343(2) . ?
C4 C5 1.394(3) . ?
C4 H4 0.9500 . ?
O5 N5 1.242(2) . ?
N5 O7A 1.251(4) . ?
N5 O6 1.256(2) . ?
N5 O7 1.327(3) . ?
C5 C6 1.484(3) . ?
N6 O9 1.233(2) . ?
N6 O8 1.238(2) . ?
N6 O10 1.2819(19) . ?
C6 C12 1.395(2) . ?
C6 C7 1.402(3) . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C10 1.396(3) . ?
C8 C9 1.503(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.387(3) . ?
C10 H10 0.9500 . ?
O11 H11A 0.9534 . ?
O11 H11B 1.0168 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
O12 H12A 0.9397 . ?
O12 H12B 0.8737 . ?
C13 C21 1.480(2) . ?
O14 H14A 0.9476 . ?
O14 H14B 0.9046 . ?
C14 C15 1.477(2) . ?
C15 C16 1.379(2) . ?
C15 C20 1.414(2) . ?
C16 C17 1.401(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.380(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.413(2) . ?
C18 C26 1.478(2) . ?
C19 C20 1.411(2) . ?
C19 C24 1.417(2) . ?
C20 C21 1.415(2) . ?
C21 C22 1.382(2) . ?
C22 C23 1.402(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.483(2) . ?
C27 C28 1.388(2) . ?
C27 C33 1.392(3) . ?
C28 C29 1.392(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.397(3) . ?
C29 H29 0.9500 . ?
C30 C32 1.394(2) . ?
C30 C31 1.508(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.391(2) . ?
C32 H32 0.9500 . ?
C33 C34 1.491(2) . ?
C34 C35 1.388(2) . ?
C34 C38 1.396(2) . ?
C35 C36 1.387(2) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.381(2) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
O13 H13B 0.9070 . ?
O13 H13A 0.8123 . ?
O13A H13B 1.1007 . ?
O13A H13A 1.0351 . ?

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
O11 Mg1 O12 90.54(6) . . ?
O11 Mg1 O14 94.05(6) . . ?
O12 Mg1 O14 174.64(6) . . ?
O11 Mg1 O13 91.63(6) . . ?
O12 Mg1 O13 92.71(6) . . ?
O14 Mg1 O13 84.39(6) . . ?
O11 Mg1 O10 87.92(5) . . ?
O12 Mg1 O10 90.60(6) . . ?
O14 Mg1 O10 92.34(6) . . ?
O13 Mg1 O10 176.66(6) . . ?
O11 Mg1 N4 175.72(6) . . ?
O12 Mg1 N4 86.78(5) . . ?
O14 Mg1 N4 88.80(5) . . ?
O13 Mg1 N4 91.84(6) . . ?
O10 Mg1 N4 88.77(5) . . ?
C2 N1 C3 117.11(18) . . ?
C2 C1 C5 119.29(19) . . ?
C2 C1 H1A 120.4 . . ?
C5 C1 H1A 120.4 . . ?
C13 N2 C14 124.75(14) . . ?
C13 N2 C12 118.55(14) . . ?
C14 N2 C12 116.51(14) . . ?
N1 C2 C1 123.47(19) . . ?
N1 C2 H2 118.3 . . ?
C1 C2 H2 118.3 . . ?
C25 N3 C26 125.31(14) . . ?
C25 N3 C27 118.14(14) . . ?
C26 N3 C27 116.14(13) . . ?
N1 C3 C4 123.1(2) . . ?
N1 C3 H3 118.4 . . ?
C4 C3 H3 118.4 . . ?
C36 N4 C37 117.04(14) . . ?
C36 N4 Mg1 120.38(11) . . ?
C37 N4 Mg1 122.34(11) . . ?
C3 C4 C5 119.89(19) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
O5 N5 O7A 116.2(2) . . ?
O5 N5 O6 120.63(16) . . ?
O7A N5 O6 116.9(2) . . ?
O5 N5 O7 118.2(2) . . ?
O6 N5 O7 117.95(19) . . ?
C1 C5 C4 117.11(18) . . ?
C1 C5 C6 122.17(17) . . ?
C4 C5 C6 120.71(17) . . ?
O9 N6 O8 121.74(17) . . ?
O9 N6 O10 118.18(16) . . ?
O8 N6 O10 120.06(16) . . ?
C12 C6 C7 117.80(17) . . ?
C12 C6 C5 122.91(16) . . ?
C7 C6 C5 119.24(16) . . ?
C8 C7 C6 122.30(18) . . ?
C8 C7 H7 118.9 . . ?
C6 C7 H7 118.9 . . ?
C7 C8 C10 118.06(18) . . ?
C7 C8 C9 121.1(2) . . ?
C10 C8 C9 120.8(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N6 O10 Mg1 130.61(11) . . ?
C11 C10 C8 120.74(18) . . ?
C11 C10 H10 119.6 . . ?
C8 C10 H10 119.6 . . ?
Mg1 O11 H11A 131.9 . . ?
Mg1 O11 H11B 120.4 . . ?
H11A O11 H11B 105.4 . . ?
C12 C11 C10 120.19(18) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
Mg1 O12 H12A 130.9 . . ?
Mg1 O12 H12B 126.3 . . ?
H12A O12 H12B 102.7 . . ?
C11 C12 C6 120.82(17) . . ?
C11 C12 N2 118.21(16) . . ?
C6 C12 N2 120.73(16) . . ?
O2 C13 N2 120.41(16) . . ?
O2 C13 C21 122.89(16) . . ?
N2 C13 C21 116.69(14) . . ?
Mg1 O14 H14A 114.2 . . ?
Mg1 O14 H14B 121.7 . . ?
H14A O14 H14B 98.6 . . ?
O1 C14 N2 120.35(16) . . ?
O1 C14 C15 122.76(15) . . ?
N2 C14 C15 116.89(14) . . ?
C16 C15 C20 120.38(16) . . ?
C16 C15 C14 119.60(15) . . ?
C20 C15 C14 120.02(15) . . ?
C15 C16 C17 120.28(16) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C18 C17 C16 120.39(16) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 120.31(16) . . ?
C17 C18 C26 119.68(15) . . ?
C19 C18 C26 119.95(15) . . ?
C20 C19 C18 119.28(15) . . ?
C20 C19 C24 119.29(15) . . ?
C18 C19 C24 121.42(16) . . ?
C19 C20 C15 119.31(15) . . ?
C19 C20 C21 119.71(15) . . ?
C15 C20 C21 120.97(16) . . ?
C22 C21 C20 119.79(16) . . ?
C22 C21 C13 120.02(15) . . ?
C20 C21 C13 120.14(15) . . ?
C21 C22 C23 120.75(16) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 120.24(16) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C19 120.19(16) . . ?
C23 C24 C25 120.07(15) . . ?
C19 C24 C25 119.74(15) . . ?
O4 C25 N3 120.15(16) . . ?
O4 C25 C24 123.06(15) . . ?
N3 C25 C24 116.77(14) . . ?
O3 C26 N3 119.81(16) . . ?
O3 C26 C18 123.54(15) . . ?
N3 C26 C18 116.64(14) . . ?
C28 C27 C33 121.07(17) . . ?
C28 C27 N3 120.51(17) . . ?
C33 C27 N3 118.35(14) . . ?
C27 C28 C29 119.27(18) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C28 C29 C30 120.92(16) . . ?
C28 C29 H29 119.5 . . ?
C30 C29 H29 119.5 . . ?
C32 C30 C29 118.47(17) . . ?
C32 C30 C31 120.19(18) . . ?
C29 C30 C31 121.30(17) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 C30 121.51(18) . . ?
C33 C32 H32 119.2 . . ?
C30 C32 H32 119.2 . . ?
C32 C33 C27 118.71(15) . . ?
C32 C33 C34 121.09(16) . . ?
C27 C33 C34 120.15(15) . . ?
C35 C34 C38 117.45(15) . . ?
C35 C34 C33 120.50(15) . . ?
C38 C34 C33 122.02(15) . . ?
C36 C35 C34 119.23(16) . . ?
C36 C35 H35 120.4 . . ?
C34 C35 H35 120.4 . . ?
N4 C36 C35 123.46(16) . . ?
N4 C36 H36 118.3 . . ?
C35 C36 H36 118.3 . . ?
N4 C37 C38 123.27(16) . . ?
N4 C37 H37 118.4 . . ?
C38 C37 H37 118.4 . . ?
C37 C38 C34 119.44(16) . . ?
C37 C38 H38 120.3 . . ?
C34 C38 H38 120.3 . . ?
Mg1 O13 H13B 125.6 . . ?
Mg1 O13 H13A 111.9 . . ?
H13B O13 H13A 115.7 . . ?
H13B O13A H13A 85.9 . . ?

_refine_diff_density_max         0.447
_refine_diff_density_min         -0.436
_refine_diff_density_rms         0.050

####################################################################### 
# 
# 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_TBox-2
_database_code_depnum_ccdc_archive 'CCDC 1875217'
loop_
_audit_author_name
_audit_author_address
'Wei Wei'
;Capital Normal University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H34 F12 N4 O4 P2'
_chemical_formula_weight         1044.75

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'
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'
F F 0.0727 0.0534 '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'

_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                   12.3869(3)
_cell_length_b                   25.3788(6)
_cell_length_c                   16.9113(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.419(3)
_cell_angle_gamma                90
_cell_volume                     5044.0(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4326
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      24.46

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_F_000             2128
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    1.599
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9253
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29785
_diffrn_reflns_av_unetI/netI     0.0418
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.483
_diffrn_reflns_theta_max         73.956
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9940
_reflns_number_gt                8285
_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1018P)²+3.5847P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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         9940
_refine_ls_number_parameters     695
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0738
_refine_ls_R_factor_gt           0.0659
_refine_ls_wR_factor_ref         0.1897
_refine_ls_wR_factor_gt          0.1837
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_restrained_S_all      1.084
_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
P1 P 0.03449(6) 0.35761(3) 0.13840(5) 0.04128(19) Uani 1 1 d . . . . .
F1 F -0.09894(15) 0.36290(8) 0.12424(13) 0.0627(5) Uani 1 1 d . . . . .
O1 O 0.61462(17) 0.33529(7) 0.49999(12) 0.0417(4) Uani 1 1 d . . . . .
N1 N 0.28965(16) 0.28790(8) 0.30302(14) 0.0351(5) Uani 1 1 d . . . . .
C1 C 0.2718(2) 0.32384(10) 0.35641(18) 0.0391(6) Uani 1 1 d . . . . .
H1 H 0.213250 0.318244 0.380661 0.047 Uiso 1 1 calc R U . . .
P2 P 1.06284(6) 0.38677(3) 0.49521(5) 0.0471(2) Uani 1 1 d . . . . .
F2 F 0.01724(19) 0.36907(11) 0.04491(13) 0.0780(7) Uani 1 1 d . . . . .
O2 O 0.71616(16) 0.39404(6) 0.28008(12) 0.0394(4) Uani 1 1 d . . . . .
N2 N 0.67139(16) 0.36542(7) 0.39298(12) 0.0275(4) Uani 1 1 d . . . . .
C2 C 0.3377(2) 0.36841(10) 0.37590(18) 0.0383(6) Uani 1 1 d . . . . .
H2 H 0.324215 0.393412 0.413526 0.046 Uiso 1 1 calc R U . . .
F3 F 0.0188(3) 0.29593(9) 0.1209(2) 0.1003(9) Uani 1 1 d . . . . .
O3 O 0.9333(2) 0.10264(8) 0.50890(15) 0.0573(6) Uani 1 1 d . . . . .
N3 N 0.98063(17) 0.13236(7) 0.39768(14) 0.0320(4) Uani 1 1 d . . . . .
C3 C 0.4242(2) 0.37741(9) 0.34111(16) 0.0337(5) Uani 1 1 d . . . . .
F4 F 0.16549(17) 0.35150(11) 0.15116(15) 0.0840(8) Uani 1 1 d . . . . .
O4 O 1.02327(15) 0.16012(6) 0.28318(12) 0.0378(4) Uani 1 1 d . . . . .
N4 N 0.68320(17) -0.00405(8) 0.26236(14) 0.0347(5) Uani 1 1 d . . . . .
C4 C 0.4358(2) 0.34106(10) 0.28263(17) 0.0352(5) Uani 1 1 d . . . . .
H4 H 0.490618 0.346857 0.254924 0.042 Uiso 1 1 calc R U . . .
F5 F 0.05306(16) 0.34518(11) 0.23289(12) 0.0746(7) Uani 1 1 d . . . . .
C5 C 0.3682(2) 0.29668(10) 0.26476(17) 0.0369(5) Uani 1 1 d . . . . .
H5 H 0.377106 0.272022 0.225008 0.044 Uiso 1 1 calc R U . . .
F6 F 0.0466(3) 0.41811(9) 0.1564(2) 0.0992(9) Uani 1 1 d . . . . .
C6 C 0.50176(19) 0.42296(9) 0.36863(15) 0.0307(5) Uani 1 1 d . . . . .
F7 F 0.94681(16) 0.40129(8) 0.42765(19) 0.0543(7) Uani 0.848(5) 1 d . . P A 1
C7 C 0.4586(2) 0.47376(9) 0.37031(16) 0.0360(5) Uani 1 1 d . . . . .
H7 H 0.378480 0.478834 0.352226 0.043 Uiso 1 1 calc R U . . .
F8 F 1.0655(3) 0.44294(9) 0.53673(19) 0.0710(8) Uani 0.848(5) 1 d . . P A 1
C8 C 0.5295(2) 0.51710(9) 0.39770(16) 0.0362(5) Uani 1 1 d . . . . .
F9 F 1.1297(2) 0.41106(11) 0.4378(2) 0.0877(11) Uani 0.848(5) 1 d . . P A 1
C9 C 0.4816(3) 0.57207(10) 0.3961(2) 0.0511(7) Uani 1 1 d . . . . .
H9A H 0.422557 0.578052 0.342480 0.077 Uiso 1 1 calc R U . . .
H9B H 0.542623 0.597976 0.403420 0.077 Uiso 1 1 calc R U . . .
H9C H 0.448450 0.575783 0.441315 0.077 Uiso 1 1 calc R U . . .
F10 F 1.1785(4) 0.37287(13) 0.5658(4) 0.142(3) Uani 0.848(5) 1 d . . P A 1
C10 C 0.6466(2) 0.50859(9) 0.42709(17) 0.0362(5) Uani 1 1 d . . . . .
H10 H 0.696317 0.537451 0.447822 0.043 Uiso 1 1 calc R U . . .
F11 F 1.0624(2) 0.33074(9) 0.4507(2) 0.0828(12) Uani 0.848(5) 1 d . . P A 1
C11 C 0.6916(2) 0.45857(9) 0.42650(16) 0.0328(5) Uani 1 1 d . . . . .
H11 H 0.771562 0.453348 0.447064 0.039 Uiso 1 1 calc R U . . .
F12 F 0.9912(5) 0.36147(16) 0.5470(3) 0.1346(18) Uani 0.848(5) 1 d . . P A 1
C12 C 0.62015(19) 0.41640(8) 0.39607(15) 0.0288(5) Uani 1 1 d . . . . .
C13 C 0.6657(2) 0.32687(9) 0.45122(16) 0.0312(5) Uani 1 1 d . . . . .
C14 C 0.72412(19) 0.35958(8) 0.33147(16) 0.0305(5) Uani 1 1 d . . . . .
C15 C 0.7271(2) 0.27657(8) 0.44907(15) 0.0307(5) Uani 1 1 d . . . . .
C16 C 0.78684(19) 0.30985(8) 0.33239(15) 0.0298(5) Uani 1 1 d . . . . .
C17 C 0.7263(2) 0.23692(10) 0.50447(18) 0.0407(6) Uani 1 1 d . . . . .
H17 H 0.683328 0.240966 0.541684 0.049 Uiso 1 1 calc R U . . .
C18 C 0.78733(18) 0.27056(8) 0.39161(15) 0.0276(5) Uani 1 1 d . . . . .
C19 C 0.8440(2) 0.30287(9) 0.27596(18) 0.0378(6) Uani 1 1 d . . . . .
H19 H 0.842772 0.329721 0.236540 0.045 Uiso 1 1 calc R U . . .
C20 C 0.7890(3) 0.19043(10) 0.50624(19) 0.0445(7) Uani 1 1 d . . . . .
H20 H 0.788998 0.163413 0.545130 0.053 Uiso 1 1 calc R U . . .
C21 C 0.84962(19) 0.22350(8) 0.39233(15) 0.0294(5) Uani 1 1 d . . . . .
C22 C 0.9048(2) 0.25581(9) 0.27623(17) 0.0356(5) Uani 1 1 d . . . . .
H22 H 0.943788 0.250901 0.236576 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8505(2) 0.18400(9) 0.45148(17) 0.0362(5) Uani 1 1 d . . . . .
C24 C 0.90791(19) 0.21719(8) 0.33350(15) 0.0301(5) Uani 1 1 d . . . . .
C25 C 0.9228(2) 0.13642(9) 0.45689(19) 0.0392(6) Uani 1 1 d . . . . .
C26 C 0.97463(19) 0.16878(9) 0.33401(16) 0.0313(5) Uani 1 1 d . . . . .
C27 C 1.0620(2) 0.08973(9) 0.40852(16) 0.0334(5) Uani 1 1 d . . . . .
C28 C 1.1760(2) 0.10112(10) 0.44606(18) 0.0404(6) Uani 1 1 d . . . . .
H28 H 1.198752 0.136332 0.461935 0.048 Uiso 1 1 calc R U . . .
C29 C 1.2569(2) 0.06174(11) 0.46068(19) 0.0427(6) Uani 1 1 d . . . . .
H29 H 1.335102 0.070197 0.485427 0.051 Uiso 1 1 calc R U . . .
C30 C 1.2248(2) 0.00985(11) 0.43943(18) 0.0417(6) Uani 1 1 d . . . . .
C31 C 1.3109(3) -0.03397(13) 0.4576(3) 0.0617(9) Uani 1 1 d . . . . .
H31A H 1.387726 -0.019072 0.478425 0.093 Uiso 1 1 calc R U . . .
H31B H 1.302856 -0.053876 0.406357 0.093 Uiso 1 1 calc R U . . .
H31C H 1.298290 -0.057516 0.499720 0.093 Uiso 1 1 calc R U . . .
C32 C 1.1099(2) -0.00123(9) 0.40136(16) 0.0359(5) Uani 1 1 d . . . . .
H32 H 1.087198 -0.036581 0.386476 0.043 Uiso 1 1 calc R U . . .
C33 C 1.0272(2) 0.03822(9) 0.38451(16) 0.0323(5) Uani 1 1 d . . . . .
C34 C 0.9067(2) 0.02424(9) 0.34286(15) 0.0317(5) Uani 1 1 d . . . . .
C35 C 0.8416(2) 0.05011(9) 0.26998(16) 0.0355(5) Uani 1 1 d . . . . .
H35 H 0.874100 0.077955 0.247492 0.043 Uiso 1 1 calc R U . . .
C36 C 0.7309(2) 0.03509(10) 0.23127(17) 0.0386(6) Uani 1 1 d . . . . .
H36 H 0.687402 0.052602 0.181815 0.046 Uiso 1 1 calc R U . . .
C37 C 0.7437(2) -0.02990(9) 0.33207(16) 0.0354(5) Uani 1 1 d . . . . .
H37 H 0.709098 -0.057652 0.353071 0.043 Uiso 1 1 calc R U . . .
C38 C 0.8548(2) -0.01651(8) 0.37292(16) 0.0332(5) Uani 1 1 d . . . . .
H38 H 0.896547 -0.035050 0.421836 0.040 Uiso 1 1 calc R U . . .
C39 C 0.5619(2) -0.01753(10) 0.21899(19) 0.0433(6) Uani 1 1 d . . . . .
H39A H 0.540714 -0.049060 0.245225 0.052 Uiso 1 1 calc R U . . .
H39B H 0.551695 -0.025935 0.159898 0.052 Uiso 1 1 calc R U . . .
C40 C 0.4857(2) 0.02784(10) 0.2236(2) 0.0454(5) Uani 1 1 d D . . . .
C41 C 0.3925(3) 0.03880(13) 0.1474(2) 0.0421(8) Uani 0.811(3) 1 d . . P B 1
H41 H 0.380071 0.016754 0.099962 0.051 Uiso 0.811(3) 1 calc R U P B 1
C42 C 0.3225(3) 0.08153(13) 0.1450(2) 0.0419(8) Uani 0.811(3) 1 d . . P B 1
H42 H 0.261871 0.088917 0.095447 0.050 Uiso 0.811(3) 1 calc R U P B 1
C43 C 0.3402(3) 0.11452(13) 0.2156(3) 0.0334(8) Uani 0.811(3) 1 d . . P B 1
C44 C 0.2730(3) 0.15950(13) 0.2154(2) 0.0373(8) Uani 0.811(3) 1 d . . P B 1
H44 H 0.213302 0.167709 0.165725 0.045 Uiso 0.811(3) 1 calc R U P B 1
C45 C 0.2888(2) 0.19116(10) 0.2813(2) 0.0454(5) Uani 1 1 d D . . . .
C46 C 0.2184(2) 0.23877(10) 0.2841(2) 0.0417(6) Uani 1 1 d . . . . .
H46A H 0.181083 0.233693 0.327447 0.050 Uiso 1 1 calc R U . . .
H46B H 0.158034 0.242853 0.229792 0.050 Uiso 1 1 calc R U . . .
C47 C 0.3824(3) 0.17900(14) 0.3570(2) 0.0423(8) Uani 0.811(3) 1 d . . P B 1
H47 H 0.396300 0.201042 0.404595 0.051 Uiso 0.811(3) 1 calc R U P B 1
C48 C 0.4500(3) 0.13586(14) 0.3595(2) 0.0457(9) Uani 0.811(3) 1 d . . P B 1
H48 H 0.510521 0.128166 0.408848 0.055 Uiso 0.811(3) 1 calc R U P B 1
C49 C 0.4304(3) 0.10271(13) 0.2891(2) 0.0358(7) Uani 0.811(3) 1 d . . P B 1
C50 C 0.5013(3) 0.05937(14) 0.2878(2) 0.0433(8) Uani 0.811(3) 1 d . . P B 1
H50 H 0.563957 0.052616 0.336305 0.052 Uiso 0.811(3) 1 calc R U P B 1
C42' C 0.4701(11) 0.0814(5) 0.3633(11) 0.0454(5) Uani 0.189(3) 1 d . . P B 2
H42' H 0.492731 0.085451 0.422077 0.054 Uiso 0.189(3) 1 calc R U P B 2
C41' C 0.5106(12) 0.0409(6) 0.3206(10) 0.0454(5) Uani 0.189(3) 1 d D . P B 2
H41' H 0.562405 0.017147 0.356883 0.054 Uiso 0.189(3) 1 calc R U P B 2
C50' C 0.4155(12) 0.0601(5) 0.1877(12) 0.0454(5) Uani 0.189(3) 1 d D . P B 2
H50' H 0.388417 0.056390 0.128771 0.054 Uiso 0.189(3) 1 calc R U P B 2
C48' C 0.2926(13) 0.1345(5) 0.1584(12) 0.0454(5) Uani 0.189(3) 1 d . . P B 2
H48' H 0.275371 0.128605 0.100251 0.054 Uiso 0.189(3) 1 calc R U P B 2
C44' C 0.3474(13) 0.1568(6) 0.3325(12) 0.0454(5) Uani 0.189(3) 1 d D . P B 2
H44' H 0.360143 0.161183 0.390534 0.054 Uiso 0.189(3) 1 calc R U P B 2
C43' C 0.3915(15) 0.1145(6) 0.3051(13) 0.0454(5) Uani 0.189(3) 1 d . . P B 2
C47' C 0.2458(15) 0.1763(7) 0.1920(10) 0.0454(5) Uani 0.189(3) 1 d D . P B 2
H47' H 0.184241 0.195657 0.155851 0.054 Uiso 0.189(3) 1 calc R U P B 2
C49' C 0.3671(19) 0.1024(8) 0.2192(19) 0.0454(5) Uani 0.189(3) 1 d . . P B 2
F11' F 1.0333(9) 0.3260(4) 0.5000(7) 0.039(3) Uiso 0.152(5) 1 d . . P A 2
F12' F 1.0650(18) 0.3871(8) 0.5876(12) 0.092(6) Uiso 0.152(5) 1 d . . P A 2
F9' F 1.0587(17) 0.3777(9) 0.4085(12) 0.100(7) Uiso 0.152(5) 1 d . . P A 2
F10' F 1.1965(12) 0.3720(6) 0.5229(8) 0.043(3) Uiso 0.152(5) 1 d . . P A 2
F8' F 1.0958(17) 0.4456(8) 0.5013(14) 0.089(6) Uiso 0.152(5) 1 d . . P A 2
F7' F 0.9357(17) 0.3957(8) 0.4705(14) 0.086(6) Uiso 0.152(5) 1 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
P1 F2 1.555(2) . ?
P1 F6 1.563(2) . ?
P1 F5 1.573(2) . ?
P1 F4 1.576(2) . ?
P1 F3 1.593(2) . ?
P1 F1 1.5990(19) . ?
O1 C13 1.207(3) . ?
N1 C5 1.346(3) . ?
N1 C1 1.350(3) . ?
N1 C46 1.503(3) . ?
C1 C2 1.373(4) . ?
C1 H1 0.9500 . ?
P2 F9' 1.47(2) . ?
P2 F7' 1.51(2) . ?
P2 F8' 1.54(2) . ?
P2 F12' 1.554(19) . ?
P2 F12 1.567(4) . ?
P2 F7 1.571(2) . ?
P2 F8 1.585(2) . ?
P2 F9 1.587(3) . ?
P2 F10 1.588(3) . ?
P2 F11' 1.594(11) . ?
P2 F11 1.608(2) . ?
P2 F10' 1.615(15) . ?
O2 C14 1.215(3) . ?
N2 C14 1.400(3) . ?
N2 C13 1.406(3) . ?
N2 C12 1.449(3) . ?
C2 C3 1.395(4) . ?
C2 H2 0.9500 . ?
O3 C25 1.205(3) . ?
N3 C26 1.403(3) . ?
N3 C25 1.407(3) . ?
N3 C27 1.450(3) . ?
C3 C4 1.393(4) . ?
C3 C6 1.481(3) . ?
O4 C26 1.216(3) . ?
N4 C36 1.345(3) . ?
N4 C37 1.351(3) . ?
N4 C39 1.488(3) . ?
C4 C5 1.379(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.400(3) . ?
C6 C12 1.401(3) . ?
C7 C8 1.393(4) . ?
C7 H7 0.9500 . ?
C8 C10 1.393(4) . ?
C8 C9 1.513(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.388(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.380(3) . ?
C11 H11 0.9500 . ?
C13 C15 1.492(3) . ?
C14 C16 1.480(3) . ?
C15 C17 1.377(3) . ?
C15 C18 1.408(3) . ?
C16 C19 1.368(4) . ?
C16 C18 1.412(3) . ?
C17 C20 1.407(3) . ?
C17 H17 0.9500 . ?
C18 C21 1.420(3) . ?
C19 C22 1.411(3) . ?
C19 H19 0.9500 . ?
C20 C23 1.382(4) . ?
C20 H20 0.9500 . ?
C21 C24 1.411(3) . ?
C21 C23 1.414(3) . ?
C22 C24 1.370(3) . ?
C22 H22 0.9500 . ?
C23 C25 1.489(3) . ?
C24 C26 1.479(3) . ?
C27 C28 1.383(4) . ?
C27 C33 1.396(3) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(4) . ?
C29 H29 0.9500 . ?
C30 C32 1.393(4) . ?
C30 C31 1.504(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.396(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.478(3) . ?
C34 C38 1.395(3) . ?
C34 C35 1.404(3) . ?
C35 C36 1.374(4) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.373(3) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.507(4) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C50' 1.209(12) . ?
C40 C50 1.313(5) . ?
C40 C41 1.460(4) . ?
C40 C41' 1.605(15) . ?
C41 C42 1.381(5) . ?
C41 H41 0.9500 . ?
C42 C43 1.418(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.412(5) . ?
C43 C49 1.416(5) . ?
C44 C45 1.338(5) . ?
C44 H44 0.9500 . ?
C45 C44' 1.280(13) . ?
C45 C47 1.462(5) . ?
C45 C47' 1.484(15) . ?
C45 C46 1.500(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.371(5) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(5) . ?
C48 H48 0.9500 . ?
C49 C50 1.412(5) . ?
C50 H50 0.9500 . ?
C42' C43' 1.42(2) . ?
C42' C41' 1.43(2) . ?
C42' H42' 0.9500 . ?
C41' H41' 0.9500 . ?
C50' C49' 1.41(3) . ?
C50' H50' 0.9500 . ?
C48' C49' 1.40(3) . ?
C48' C47' 1.41(2) . ?
C48' H48' 0.9500 . ?
C44' C43' 1.35(3) . ?
C44' H44' 0.9500 . ?
C43' C49' 1.42(4) . ?
C47' H47' 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 F6 89.30(16) . . ?
F2 P1 F5 179.07(15) . . ?
F6 P1 F5 91.44(16) . . ?
F2 P1 F4 87.85(12) . . ?
F6 P1 F4 92.21(16) . . ?
F5 P1 F4 91.57(11) . . ?
F2 P1 F3 91.46(16) . . ?
F6 P1 F3 178.30(15) . . ?
F5 P1 F3 87.82(16) . . ?
F4 P1 F3 89.34(16) . . ?
F2 P1 F1 91.63(11) . . ?
F6 P1 F1 88.73(13) . . ?
F5 P1 F1 88.94(10) . . ?
F4 P1 F1 178.92(16) . . ?
F3 P1 F1 89.72(14) . . ?
C5 N1 C1 120.4(2) . . ?
C5 N1 C46 120.0(2) . . ?
C1 N1 C46 119.6(2) . . ?
N1 C1 C2 120.5(2) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
F9' P2 F7' 92.4(11) . . ?
F9' P2 F8' 98.2(12) . . ?
F7' P2 F8' 96.0(11) . . ?
F9' P2 F12' 171.3(11) . . ?
F7' P2 F12' 87.9(11) . . ?
F8' P2 F12' 90.4(11) . . ?
F12 P2 F7 87.3(2) . . ?
F12 P2 F8 93.3(2) . . ?
F7 P2 F8 89.83(13) . . ?
F12 P2 F9 176.5(2) . . ?
F7 P2 F9 89.91(17) . . ?
F8 P2 F9 88.85(17) . . ?
F12 P2 F10 91.4(3) . . ?
F7 P2 F10 178.1(3) . . ?
F8 P2 F10 88.82(18) . . ?
F9 P2 F10 91.4(3) . . ?
F9' P2 F11' 87.9(9) . . ?
F7' P2 F11' 85.6(9) . . ?
F8' P2 F11' 173.6(9) . . ?
F12' P2 F11' 83.5(8) . . ?
F12 P2 F11 88.9(2) . . ?
F7 P2 F11 89.99(14) . . ?
F8 P2 F11 177.8(2) . . ?
F9 P2 F11 88.96(18) . . ?
F10 P2 F11 91.41(19) . . ?
F9' P2 F10' 87.8(9) . . ?
F7' P2 F10' 175.0(10) . . ?
F8' P2 F10' 88.9(9) . . ?
F12' P2 F10' 91.1(8) . . ?
F11' P2 F10' 89.5(7) . . ?
C14 N2 C13 125.83(18) . . ?
C14 N2 C12 115.70(18) . . ?
C13 N2 C12 118.46(19) . . ?
C1 C2 C3 120.8(2) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C26 N3 C25 125.62(19) . . ?
C26 N3 C27 117.0(2) . . ?
C25 N3 C27 117.0(2) . . ?
C4 C3 C2 117.2(2) . . ?
C4 C3 C6 122.6(2) . . ?
C2 C3 C6 120.2(2) . . ?
C36 N4 C37 120.6(2) . . ?
C36 N4 C39 118.5(2) . . ?
C37 N4 C39 120.9(2) . . ?
C5 C4 C3 120.3(2) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
N1 C5 C4 120.7(2) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C7 C6 C12 118.0(2) . . ?
C7 C6 C3 120.8(2) . . ?
C12 C6 C3 121.2(2) . . ?
C8 C7 C6 121.9(2) . . ?
C8 C7 H7 119.0 . . ?
C6 C7 H7 119.0 . . ?
C7 C8 C10 118.2(2) . . ?
C7 C8 C9 121.3(2) . . ?
C10 C8 C9 120.5(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 121.0(2) . . ?
C11 C10 H10 119.5 . . ?
C8 C10 H10 119.5 . . ?
C12 C11 C10 120.0(2) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C6 120.8(2) . . ?
C11 C12 N2 118.0(2) . . ?
C6 C12 N2 121.22(19) . . ?
O1 C13 N2 120.6(2) . . ?
O1 C13 C15 123.3(2) . . ?
N2 C13 C15 116.1(2) . . ?
O2 C14 N2 120.2(2) . . ?
O2 C14 C16 123.1(2) . . ?
N2 C14 C16 116.69(19) . . ?
C17 C15 C18 120.6(2) . . ?
C17 C15 C13 119.7(2) . . ?
C18 C15 C13 119.7(2) . . ?
C19 C16 C18 121.1(2) . . ?
C19 C16 C14 119.3(2) . . ?
C18 C16 C14 119.6(2) . . ?
C15 C17 C20 120.3(2) . . ?
C15 C17 H17 119.8 . . ?
C20 C17 H17 119.8 . . ?
C15 C18 C16 121.9(2) . . ?
C15 C18 C21 119.4(2) . . ?
C16 C18 C21 118.7(2) . . ?
C16 C19 C22 120.1(2) . . ?
C16 C19 H19 120.0 . . ?
C22 C19 H19 120.0 . . ?
C23 C20 C17 120.1(2) . . ?
C23 C20 H20 119.9 . . ?
C17 C20 H20 119.9 . . ?
C24 C21 C23 121.8(2) . . ?
C24 C21 C18 119.2(2) . . ?
C23 C21 C18 119.0(2) . . ?
C24 C22 C19 120.2(2) . . ?
C24 C22 H22 119.9 . . ?
C19 C22 H22 119.9 . . ?
C20 C23 C21 120.5(2) . . ?
C20 C23 C25 120.2(2) . . ?
C21 C23 C25 119.3(2) . . ?
C22 C24 C21 120.7(2) . . ?
C22 C24 C26 119.3(2) . . ?
C21 C24 C26 120.0(2) . . ?
O3 C25 N3 120.3(2) . . ?
O3 C25 C23 123.1(3) . . ?
N3 C25 C23 116.6(2) . . ?
O4 C26 N3 120.4(2) . . ?
O4 C26 C24 123.2(2) . . ?
N3 C26 C24 116.5(2) . . ?
C28 C27 C33 120.4(2) . . ?
C28 C27 N3 118.0(2) . . ?
C33 C27 N3 121.5(2) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 120.4(2) . . ?
C28 C29 H29 119.8 . . ?
C30 C29 H29 119.8 . . ?
C29 C30 C32 118.6(2) . . ?
C29 C30 C31 121.4(3) . . ?
C32 C30 C31 120.0(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 121.8(2) . . ?
C30 C32 H32 119.1 . . ?
C33 C32 H32 119.1 . . ?
C32 C33 C27 118.2(2) . . ?
C32 C33 C34 119.4(2) . . ?
C27 C33 C34 122.4(2) . . ?
C38 C34 C35 117.6(2) . . ?
C38 C34 C33 121.1(2) . . ?
C35 C34 C33 121.3(2) . . ?
C36 C35 C34 119.9(2) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
N4 C36 C35 121.0(2) . . ?
N4 C36 H36 119.5 . . ?
C35 C36 H36 119.5 . . ?
N4 C37 C38 120.7(2) . . ?
N4 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C37 C38 C34 120.2(2) . . ?
C37 C38 H38 119.9 . . ?
C34 C38 H38 119.9 . . ?
N4 C39 C40 110.5(2) . . ?
N4 C39 H39A 109.5 . . ?
C40 C39 H39A 109.5 . . ?
N4 C39 H39B 109.5 . . ?
C40 C39 H39B 109.5 . . ?
H39A C39 H39B 108.1 . . ?
C50 C40 C41 118.8(3) . . ?
C50' C40 C39 148.7(10) . . ?
C50 C40 C39 125.3(3) . . ?
C41 C40 C39 115.7(3) . . ?
C50' C40 C41' 104.5(11) . . ?
C39 C40 C41' 106.8(7) . . ?
C42 C41 C40 119.3(3) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C41 C42 C43 120.6(3) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C49 118.3(3) . . ?
C44 C43 C42 122.7(3) . . ?
C49 C43 C42 118.9(3) . . ?
C45 C44 C43 123.5(3) . . ?
C45 C44 H44 118.3 . . ?
C43 C44 H44 118.3 . . ?
C44 C45 C47 118.0(3) . . ?
C44' C45 C47' 117.4(11) . . ?
C44' C45 C46 137.6(9) . . ?
C44 C45 C46 125.2(3) . . ?
C47 C45 C46 116.7(3) . . ?
C47' C45 C46 102.3(8) . . ?
C45 C46 N1 111.5(2) . . ?
C45 C46 H46A 109.3 . . ?
N1 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
N1 C46 H46B 109.3 . . ?
H46A C46 H46B 108.0 . . ?
C48 C47 C45 120.1(3) . . ?
C48 C47 H47 119.9 . . ?
C45 C47 H47 119.9 . . ?
C47 C48 C49 120.6(3) . . ?
C47 C48 H48 119.7 . . ?
C49 C48 H48 119.7 . . ?
C50 C49 C48 122.3(3) . . ?
C50 C49 C43 118.3(3) . . ?
C48 C49 C43 119.4(3) . . ?
C40 C50 C49 123.9(3) . . ?
C40 C50 H50 118.0 . . ?
C49 C50 H50 118.0 . . ?
C43' C42' C41' 110.4(16) . . ?
C43' C42' H42' 124.8 . . ?
C41' C42' H42' 124.8 . . ?
C42' C41' C40 132.6(15) . . ?
C42' C41' H41' 113.7 . . ?
C40 C41' H41' 113.7 . . ?
C40 C50' C49' 130(2) . . ?
C40 C50' H50' 114.8 . . ?
C49' C50' H50' 114.8 . . ?
C49' C48' C47' 113.6(18) . . ?
C49' C48' H48' 123.2 . . ?
C47' C48' H48' 123.2 . . ?
C45 C44' C43' 120.9(17) . . ?
C45 C44' H44' 119.6 . . ?
C43' C44' H44' 119.6 . . ?
C44' C43' C42' 119.7(18) . . ?
C44' C43' C49' 122.9(17) . . ?
C42' C43' C49' 117.3(17) . . ?
C48' C47' C45 122.7(15) . . ?
C48' C47' H47' 118.7 . . ?
C45 C47' H47' 118.7 . . ?
C48' C49' C50' 115(2) . . ?
C48' C49' C43' 120.1(18) . . ?
C50' C49' C43' 125(2) . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.174 0.740 0.369 155 40 ' '
2 0.174 0.260 0.631 154 40 ' '
3 0.326 0.760 0.869 155 40 ' '
4 0.233 0.504 0.226 10 0 ' '
5 0.267 0.004 0.274 10 0 ' '
6 0.674 0.240 0.131 154 40 ' '
7 0.733 -0.004 0.726 10 0 ' '
8 0.767 0.496 0.774 10 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'One disordered DMF molecule was removed from the Formula unit by the SQUEEZE process'

_refine_diff_density_max         0.619
_refine_diff_density_min         -0.482
_refine_diff_density_rms         0.064

####################################################################### 
# 
# 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_TBox-1
_database_code_depnum_ccdc_archive 'CCDC 1875218'
loop_
_audit_author_name
_audit_author_address
'Wei Wei'
;Capital Normal University
China
;
_audit_update_record             
;
2021-09-02 deposited with the CCDC.	2022-04-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C92 H64 F24 N8 O8 P4'
_chemical_formula_weight         1989.39

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

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

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

_cell_length_a                   13.0593(2)
_cell_length_b                   29.9001(5)
_cell_length_c                   13.7754(2)
_cell_angle_alpha                90
_cell_angle_beta                 106.534(2)
_cell_angle_gamma                90
_cell_volume                     5156.53(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    5528
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      24.56

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_F_000             2024
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.230
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.536
_shelx_estimated_absorpt_T_min   0.700
_shelx_estimated_absorpt_T_max   0.749
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9382
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'hybrid pixel array detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32430
_diffrn_reflns_av_unetI/netI     0.0505
_diffrn_reflns_av_R_equivalents  0.0442
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.530
_diffrn_reflns_theta_max         66.596
_diffrn_reflns_theta_full        66.596
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.848
_diffrn_reflns_point_group_measured_fraction_full 0.848
_reflns_number_total             15471
_reflns_number_gt                13323
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.670
_reflns_Friedel_fraction_max     0.695
_reflns_Friedel_fraction_full    0.695

_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       'CrystalClear (Rigaku Corp., 2000)'
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2000)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2000)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_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)+(0.1218P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_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_abs_structure_details 
;
 Flack x determined using 4652 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         15471
_refine_ls_number_parameters     1229
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0621
_refine_ls_wR_factor_ref         0.1750
_refine_ls_wR_factor_gt          0.1696
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
P1 P 0.62138(11) 0.93301(5) 0.57754(11) 0.0393(3) Uani 1 1 d . . . . .
F1 F 0.6761(3) 0.97964(12) 0.6230(2) 0.0491(8) Uani 1 1 d . . . . .
O1 O 0.3530(3) 1.12906(14) 0.5630(3) 0.0514(10) Uani 1 1 d . . . . .
N1 N 0.5793(4) 1.08986(16) 0.3954(4) 0.0447(11) Uani 1 1 d . . . . .
C1 C 0.5449(6) 1.0530(2) 0.4333(5) 0.0520(15) Uani 1 1 d . . . . .
H1 H 0.595553 1.030664 0.464001 0.062 Uiso 1 1 calc R U . . .
P2 P 0.19603(11) 0.87777(6) 0.87047(11) 0.0476(4) Uani 1 1 d . . . . .
F2 F 0.5097(2) 0.95058(11) 0.5909(3) 0.0491(8) Uani 1 1 d . . . . .
O2 O 0.2057(3) 0.99064(13) 0.5632(3) 0.0400(8) Uani 1 1 d . . . . .
N2 N 0.2857(4) 1.05801(16) 0.5554(3) 0.0398(10) Uani 1 1 d . . . . .
C2 C 0.4407(5) 1.04656(19) 0.4291(5) 0.0455(13) Uani 1 1 d . . . . .
H2 H 0.419725 1.020316 0.457335 0.055 Uiso 1 1 calc R U . . .
P3 P 0.2900(2) 0.70744(8) 0.3732(3) 0.1090(11) Uani 1 1 d . . . . .
F3 F 0.6527(3) 0.91236(13) 0.6892(3) 0.0578(9) Uani 1 1 d . . . . .
O3 O 0.8057(4) 1.05773(17) 0.9519(4) 0.0646(13) Uani 1 1 d . . . . .
N3 N 0.7210(4) 0.99207(17) 0.9611(3) 0.0437(11) Uani 1 1 d . . . . .
C3 C 0.3637(5) 1.0791(2) 0.3827(4) 0.0459(13) Uani 1 1 d . . . . .
P4 P 0.5155(2) 0.52883(8) 0.88006(18) 0.0804(6) Uani 1 1 d . . . . .
F4 F 0.7335(3) 0.91619(13) 0.5640(3) 0.0533(8) Uani 1 1 d . . . . .
O4 O 0.6413(3) 0.92451(14) 0.9635(3) 0.0473(9) Uani 1 1 d . . . . .
N4 N 0.9853(4) 0.97661(19) 0.7658(4) 0.0487(12) Uani 1 1 d . . . . .
C4 C 0.4014(5) 1.11690(18) 0.3450(4) 0.0428(12) Uani 1 1 d . . . . .
H4 H 0.352788 1.139733 0.313175 0.051 Uiso 1 1 calc R U . . .
F5 F 0.5904(3) 0.95388(12) 0.4650(2) 0.0507(8) Uani 1 1 d . . . . .
O5 O 0.7589(3) 0.82658(15) 0.8994(3) 0.0514(10) Uani 1 1 d . . . . .
N5 N 0.3024(4) 0.84598(17) 0.6077(4) 0.0447(11) Uani 1 1 d . . . . .
C5 C 0.5095(5) 1.12160(19) 0.3534(5) 0.0475(13) Uani 1 1 d . . . . .
H5 H 0.533878 1.147992 0.328616 0.057 Uiso 1 1 calc R U . . .
F6 F 0.5668(3) 0.88666(10) 0.5319(3) 0.0493(8) Uani 1 1 d . . . . .
O6 O 0.5398(4) 0.71842(15) 0.7234(3) 0.0616(13) Uani 1 1 d . . . . .
N6 N 0.6457(4) 0.77398(16) 0.8101(3) 0.0419(10) Uani 1 1 d . . . . .
C6 C 0.2487(5) 1.07438(19) 0.3744(5) 0.0476(14) Uani 1 1 d . . . . .
F7 F 0.2296(3) 0.92573(18) 0.9144(4) 0.0849(15) Uani 1 1 d . . . . .
O7 O 0.9653(3) 0.8639(2) 0.4876(3) 0.0701(15) Uani 1 1 d . . . . .
N7 N 0.8454(3) 0.81367(18) 0.3937(3) 0.0430(11) Uani 1 1 d . . . . .
C7 C 0.1763(6) 1.0810(2) 0.2785(5) 0.0560(16) Uani 1 1 d . . . . .
H7 H 0.201335 1.086974 0.221444 0.067 Uiso 1 1 calc R U . . .
F8 F 0.0760(2) 0.88668(15) 0.8693(3) 0.0623(10) Uani 1 1 d . . . . .
O8 O 0.7298(4) 0.76159(16) 0.3011(3) 0.0539(11) Uani 1 1 d . . . . .
N8 N 0.5037(3) 0.88745(16) 0.1888(3) 0.0392(10) Uani 1 1 d . . . . .
C8 C 0.0648(6) 1.0785(3) 0.2679(7) 0.078(3) Uani 1 1 d . . . . .
F9 F 0.2250(3) 0.8552(2) 0.9790(3) 0.0938(18) Uani 1 1 d . . . . .
C9 C -0.0137(8) 1.0856(4) 0.1637(7) 0.100(4) Uani 1 1 d . . . . .
H9A H -0.086807 1.085183 0.169378 0.150 Uiso 1 1 calc R U . . .
H9B H -0.005081 1.061677 0.118101 0.150 Uiso 1 1 calc R U . . .
H9C H 0.000290 1.114570 0.136644 0.150 Uiso 1 1 calc R U . . .
F10 F 0.1638(3) 0.82867(15) 0.8237(4) 0.0758(12) Uani 1 1 d . . . . .
C10 C 0.0321(6) 1.0706(3) 0.3518(8) 0.081(3) Uani 1 1 d . . . . .
H10 H -0.042291 1.068702 0.344658 0.097 Uiso 1 1 calc R U . . .
F11 F 0.3166(3) 0.86945(15) 0.8697(3) 0.0682(11) Uani 1 1 d . . . . .
C11 C 0.1016(5) 1.0653(2) 0.4451(6) 0.0623(19) Uani 1 1 d . . . . .
H11 H 0.076039 1.060791 0.502335 0.075 Uiso 1 1 calc R U . . .
F12 F 0.1677(3) 0.89607(17) 0.7573(3) 0.0749(13) Uani 1 1 d . . . . .
C12 C 0.2124(4) 1.0665(2) 0.4563(4) 0.0447(13) Uani 1 1 d . . . . .
F13 F 0.3224(9) 0.7402(2) 0.4686(7) 0.158(3) Uani 1 1 d . . . . .
C13 C 0.3621(5) 1.09163(19) 0.5979(4) 0.0444(13) Uani 1 1 d . . . . .
F14 F 0.2273(8) 0.7440(3) 0.3051(11) 0.214(6) Uani 1 1 d . . . . .
C14 C 0.2783(4) 1.01669(18) 0.6023(4) 0.0352(10) Uani 1 1 d . . . . .
F15 F 0.3884(6) 0.7234(4) 0.3468(5) 0.156(4) Uani 1 1 d . . . . .
C15 C 0.4551(4) 1.07691(19) 0.6799(4) 0.0407(12) Uani 1 1 d . . . . .
F16 F 0.2573(7) 0.6719(3) 0.2879(9) 0.187(5) Uani 1 1 d . . . . .
C16 C 0.3633(4) 1.00583(18) 0.6940(4) 0.0368(11) Uani 1 1 d . . . . .
F17 F 0.3564(5) 0.67036(18) 0.4452(5) 0.1092(19) Uani 1 1 d . . . . .
C17 C 0.5442(5) 1.1038(2) 0.7130(5) 0.0514(15) Uani 1 1 d . . . . .
H17 H 0.544458 1.132596 0.684097 0.062 Uiso 1 1 calc R U . . .
F18 F 0.2005(13) 0.6928(4) 0.4255(19) 0.316(11) Uani 1 1 d . . . . .
C18 C 0.4541(4) 1.03460(18) 0.7255(4) 0.0372(11) Uani 1 1 d . . . . .
F19 F 0.5849(8) 0.5153(3) 0.8099(8) 0.158(3) Uani 1 1 d . . . . .
C19 C 0.3601(4) 0.96669(18) 0.7440(4) 0.0391(11) Uani 1 1 d . . . . .
H19 H 0.297870 0.948543 0.724708 0.047 Uiso 1 1 calc R U . . .
F20 F 0.4165(9) 0.5288(5) 0.7871(6) 0.212(6) Uani 1 1 d . . . . .
C20 C 0.6345(5) 1.0891(2) 0.7889(5) 0.0590(17) Uani 1 1 d . . . . .
H20 H 0.696491 1.107386 0.808188 0.071 Uiso 1 1 calc R U . . .
F21 F 0.5374(10) 0.5778(3) 0.8551(7) 0.170(4) Uani 1 1 d . . . . .
C21 C 0.5420(4) 1.02038(19) 0.8047(4) 0.0388(11) Uani 1 1 d . . . . .
F22 F 0.6083(11) 0.5307(5) 0.9722(9) 0.250(8) Uani 1 1 d . . . . .
C22 C 0.4482(4) 0.95290(18) 0.8241(4) 0.0347(10) Uani 1 1 d . . . . .
H22 H 0.445393 0.925778 0.859177 0.042 Uiso 1 1 calc R U . . .
F23 F 0.4460(9) 0.5431(2) 0.9489(6) 0.156(4) Uani 1 1 d . . . . .
C23 C 0.6336(5) 1.0487(2) 0.8351(5) 0.0506(14) Uani 1 1 d . . . . .
F24 F 0.4888(5) 0.48000(18) 0.9037(5) 0.1056(19) Uani 1 1 d . . . . .
C24 C 0.5392(4) 0.97946(18) 0.8511(4) 0.0361(11) Uani 1 1 d . . . . .
C25 C 0.7272(5) 1.0346(2) 0.9204(4) 0.0476(14) Uani 1 1 d . . . . .
C26 C 0.6340(4) 0.96215(19) 0.9293(4) 0.0374(11) Uani 1 1 d . . . . .
C27 C 0.8058(4) 0.97900(19) 1.0503(4) 0.0415(12) Uani 1 1 d . . . . .
C28 C 0.7833(5) 0.9764(2) 1.1408(5) 0.0484(13) Uani 1 1 d . . . . .
H28 H 0.713795 0.983419 1.145173 0.058 Uiso 1 1 calc R U . . .
C29 C 0.8631(5) 0.9633(2) 1.2272(4) 0.0517(14) Uani 1 1 d . . . . .
H29 H 0.845974 0.959979 1.289324 0.062 Uiso 1 1 calc R U . . .
C30 C 0.9655(5) 0.9550(2) 1.2247(5) 0.0546(15) Uani 1 1 d . . . . .
C31 C 1.0512(6) 0.9407(3) 1.3183(5) 0.071(2) Uani 1 1 d . . . . .
H31A H 1.107646 0.924746 1.298360 0.106 Uiso 1 1 calc R U . . .
H31B H 1.020095 0.920848 1.358963 0.106 Uiso 1 1 calc R U . . .
H31C H 1.081537 0.967102 1.358256 0.106 Uiso 1 1 calc R U . . .
C32 C 0.9879(5) 0.9590(2) 1.1321(5) 0.0519(14) Uani 1 1 d . . . . .
H32 H 1.058602 0.953768 1.128989 0.062 Uiso 1 1 calc R U . . .
C33 C 0.9083(4) 0.9706(2) 1.0431(4) 0.0444(12) Uani 1 1 d . . . . .
C34 C 0.9360(4) 0.9717(2) 0.9467(4) 0.0460(13) Uani 1 1 d . . . . .
C35 C 1.0259(5) 0.9943(3) 0.9374(5) 0.0585(17) Uani 1 1 d . . . . .
H35 H 1.071077 1.009072 0.994734 0.070 Uiso 1 1 calc R U . . .
C36 C 1.0502(5) 0.9957(3) 0.8481(5) 0.0621(18) Uani 1 1 d . . . . .
H36 H 1.113558 1.010226 0.844147 0.075 Uiso 1 1 calc R U . . .
C37 C 0.8970(5) 0.9533(2) 0.7704(4) 0.0491(14) Uani 1 1 d . . . . .
H37 H 0.853219 0.938973 0.711667 0.059 Uiso 1 1 calc R U . . .
C38 C 0.8722(4) 0.9507(2) 0.8583(4) 0.0440(12) Uani 1 1 d . . . . .
H38 H 0.810616 0.934491 0.861113 0.053 Uiso 1 1 calc R U . . .
C39 C 1.0056(5) 0.9803(2) 0.6643(5) 0.0509(14) Uani 1 1 d . . . . .
H39A H 1.002308 0.950304 0.633303 0.061 Uiso 1 1 calc R U . . .
H39B H 1.077976 0.992694 0.672566 0.061 Uiso 1 1 calc R U . . .
C40 C 0.9227(5) 1.0107(2) 0.5954(5) 0.0491(14) Uani 1 1 d . . . . .
C41 C 0.8962(7) 1.0496(3) 0.6311(6) 0.078(2) Uani 1 1 d . . . . .
H41 H 0.927461 1.057991 0.699666 0.093 Uiso 1 1 calc R U . . .
C42 C 0.8212(7) 1.0776(3) 0.5650(6) 0.075(2) Uani 1 1 d . . . . .
H42 H 0.804255 1.105499 0.589448 0.090 Uiso 1 1 calc R U . . .
C43 C 0.7723(5) 1.0660(2) 0.4678(5) 0.0518(15) Uani 1 1 d . . . . .
C44 C 0.7995(6) 1.0261(3) 0.4336(5) 0.0597(17) Uani 1 1 d . . . . .
H44 H 0.766847 1.017133 0.365634 0.072 Uiso 1 1 calc R U . . .
C45 C 0.8754(5) 0.9982(3) 0.4983(5) 0.0557(16) Uani 1 1 d . . . . .
H45 H 0.893766 0.970501 0.474053 0.067 Uiso 1 1 calc R U . . .
C46 C 0.6930(5) 1.0968(3) 0.3958(6) 0.0608(17) Uani 1 1 d . . . . .
H46A H 0.713183 1.128201 0.414633 0.073 Uiso 1 1 calc R U . . .
H46B H 0.698526 1.092040 0.326287 0.073 Uiso 1 1 calc R U . . .
C47 C 0.3999(4) 0.8619(2) 0.6546(5) 0.0440(12) Uani 1 1 d . . . . .
H47 H 0.424257 0.888355 0.629919 0.053 Uiso 1 1 calc R U . . .
C48 C 0.4649(4) 0.8407(2) 0.7374(4) 0.0429(12) Uani 1 1 d . . . . .
H48 H 0.534714 0.851730 0.768565 0.051 Uiso 1 1 calc R U . . .
C49 C 0.4276(5) 0.80261(19) 0.7757(4) 0.0438(12) Uani 1 1 d . . . . .
C50 C 0.3258(6) 0.7873(2) 0.7241(5) 0.0573(16) Uani 1 1 d . . . . .
H50 H 0.298703 0.761169 0.747442 0.069 Uiso 1 1 calc R U . . .
C51 C 0.2648(6) 0.8089(3) 0.6415(5) 0.0596(17) Uani 1 1 d . . . . .
H51 H 0.195562 0.797974 0.607383 0.071 Uiso 1 1 calc R U . . .
C52 C 0.4911(5) 0.78163(19) 0.8739(4) 0.0456(13) Uani 1 1 d . . . . .
C53 C 0.4408(6) 0.7765(2) 0.9497(5) 0.0562(16) Uani 1 1 d . . . . .
H53 H 0.367827 0.784429 0.937760 0.067 Uiso 1 1 calc R U . . .
C54 C 0.5002(7) 0.7591(2) 1.0452(5) 0.0614(17) Uani 1 1 d . . . . .
C55 C 0.4472(9) 0.7552(3) 1.1289(6) 0.080(2) Uani 1 1 d . . . . .
H55A H 0.407196 0.727036 1.121381 0.119 Uiso 1 1 calc R U . . .
H55B H 0.398268 0.780352 1.125117 0.119 Uiso 1 1 calc R U . . .
H55C H 0.501871 0.755514 1.194591 0.119 Uiso 1 1 calc R U . . .
C56 C 0.6033(7) 0.7481(2) 1.0590(5) 0.0610(18) Uani 1 1 d . . . . .
H56 H 0.643038 0.737016 1.123399 0.073 Uiso 1 1 calc R U . . .
C57 C 0.6541(6) 0.7520(2) 0.9839(4) 0.0558(16) Uani 1 1 d . . . . .
H57 H 0.726322 0.742928 0.995964 0.067 Uiso 1 1 calc R U . . .
C58 C 0.5969(5) 0.76976(19) 0.8894(4) 0.0456(13) Uani 1 1 d . . . . .
C59 C 0.6071(5) 0.74685(18) 0.7231(4) 0.0413(12) Uani 1 1 d . . . . .
C60 C 0.7307(4) 0.80460(18) 0.8233(4) 0.0398(12) Uani 1 1 d . . . . .
C61 C 0.6471(5) 0.75633(18) 0.6361(4) 0.0412(12) Uani 1 1 d . . . . .
C62 C 0.7791(4) 0.80851(18) 0.7395(4) 0.0356(11) Uani 1 1 d . . . . .
C63 C 0.6027(5) 0.7351(2) 0.5441(4) 0.0452(13) Uani 1 1 d . . . . .
H63 H 0.545760 0.714548 0.538232 0.054 Uiso 1 1 calc R U . . .
C64 C 0.7311(4) 0.78662(17) 0.6449(4) 0.0330(10) Uani 1 1 d . . . . .
C65 C 0.8666(4) 0.8359(2) 0.7482(4) 0.0444(13) Uani 1 1 d . . . . .
H65 H 0.899797 0.849787 0.811380 0.053 Uiso 1 1 calc R U . . .
C66 C 0.6391(5) 0.7432(2) 0.4606(4) 0.0461(13) Uani 1 1 d . . . . .
H66 H 0.607176 0.728301 0.398353 0.055 Uiso 1 1 calc R U . . .
C67 C 0.7708(4) 0.79486(18) 0.5621(4) 0.0350(11) Uani 1 1 d . . . . .
C68 C 0.9070(4) 0.8435(2) 0.6665(4) 0.0479(14) Uani 1 1 d . . . . .
H68 H 0.968480 0.861764 0.674830 0.057 Uiso 1 1 calc R U . . .
C69 C 0.7231(4) 0.77316(18) 0.4681(4) 0.0369(11) Uani 1 1 d . . . . .
C70 C 0.8581(4) 0.8247(2) 0.5734(4) 0.0394(12) Uani 1 1 d . . . . .
C71 C 0.7651(4) 0.7811(2) 0.3813(4) 0.0448(13) Uani 1 1 d . . . . .
C72 C 0.8958(4) 0.8352(2) 0.4845(4) 0.0490(14) Uani 1 1 d . . . . .
C73 C 0.8848(4) 0.8221(2) 0.3076(4) 0.0474(14) Uani 1 1 d . . . . .
C74 C 0.9855(5) 0.8064(3) 0.3086(5) 0.0597(18) Uani 1 1 d . . . . .
H74 H 1.027025 0.790416 0.365919 0.072 Uiso 1 1 calc R U . . .
C75 C 1.0254(5) 0.8137(3) 0.2282(5) 0.065(2) Uani 1 1 d . . . . .
H75 H 1.094185 0.802628 0.230159 0.078 Uiso 1 1 calc R U . . .
C76 C 0.9650(5) 0.8376(3) 0.1420(5) 0.0562(16) Uani 1 1 d . . . . .
C77 C 1.0101(5) 0.8451(3) 0.0556(5) 0.066(2) Uani 1 1 d . . . . .
H77A H 0.951950 0.851338 -0.005810 0.099 Uiso 1 1 calc R U . . .
H77B H 1.048638 0.818236 0.045019 0.099 Uiso 1 1 calc R U . . .
H77C H 1.059277 0.870544 0.070519 0.099 Uiso 1 1 calc R U . . .
C78 C 0.8653(5) 0.8517(2) 0.1417(4) 0.0453(13) Uani 1 1 d . . . . .
H78 H 0.823003 0.866752 0.083331 0.054 Uiso 1 1 calc R U . . .
C79 C 0.8227(4) 0.8451(2) 0.2217(4) 0.0410(12) Uani 1 1 d . . . . .
C80 C 0.7125(4) 0.86130(18) 0.2138(4) 0.0372(11) Uani 1 1 d . . . . .
C81 C 0.6330(4) 0.85733(19) 0.1199(4) 0.0379(11) Uani 1 1 d . . . . .
H81 H 0.650588 0.845046 0.063092 0.046 Uiso 1 1 calc R U . . .
C82 C 0.5324(4) 0.87095(19) 0.1109(4) 0.0383(11) Uani 1 1 d . . . . .
H82 H 0.480374 0.868676 0.046921 0.046 Uiso 1 1 calc R U . . .
C83 C 0.5792(5) 0.8937(2) 0.2798(4) 0.0465(13) Uani 1 1 d . . . . .
H83 H 0.559677 0.906873 0.334795 0.056 Uiso 1 1 calc R U . . .
C84 C 0.6812(4) 0.8811(2) 0.2914(4) 0.0443(13) Uani 1 1 d . . . . .
H84 H 0.732987 0.886081 0.354658 0.053 Uiso 1 1 calc R U . . .
C85 C 0.3902(5) 0.9020(3) 0.1770(4) 0.0519(15) Uani 1 1 d . . . . .
H85A H 0.383925 0.934333 0.160955 0.062 Uiso 1 1 calc R U . . .
H85B H 0.342281 0.885813 0.119020 0.062 Uiso 1 1 calc R U . . .
C86 C 0.3539(4) 0.8939(2) 0.2681(4) 0.0434(12) Uani 1 1 d . . . . .
C87 C 0.3419(4) 0.9295(2) 0.3292(5) 0.0452(12) Uani 1 1 d . . . . .
H87 H 0.358791 0.958999 0.313205 0.054 Uiso 1 1 calc R U . . .
C88 C 0.3062(4) 0.9225(2) 0.4115(5) 0.0486(14) Uani 1 1 d . . . . .
H88 H 0.298785 0.947062 0.452628 0.058 Uiso 1 1 calc R U . . .
C89 C 0.2807(4) 0.8799(2) 0.4360(4) 0.0448(13) Uani 1 1 d . . . . .
C90 C 0.2955(5) 0.8442(2) 0.3775(5) 0.0474(13) Uani 1 1 d . . . . .
H90 H 0.279911 0.814724 0.394553 0.057 Uiso 1 1 calc R U . . .
C91 C 0.3320(5) 0.8512(2) 0.2958(5) 0.0541(15) Uani 1 1 d . . . . .
H91 H 0.342865 0.826326 0.256951 0.065 Uiso 1 1 calc R U . . .
C92 C 0.2312(5) 0.8734(3) 0.5231(5) 0.0551(15) Uani 1 1 d . . . . .
H92A H 0.218598 0.903023 0.549812 0.066 Uiso 1 1 calc R U . . .
H92B H 0.161291 0.858272 0.497402 0.066 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
P1 F3 1.598(4) . ?
P1 F6 1.603(3) . ?
P1 F4 1.608(3) . ?
P1 F2 1.610(3) . ?
P1 F1 1.610(3) . ?
P1 F5 1.612(4) . ?
O1 C13 1.210(7) . ?
N1 C5 1.329(8) . ?
N1 C1 1.350(8) . ?
N1 C46 1.498(8) . ?
C1 C2 1.360(9) . ?
C1 H1 0.9500 . ?
P2 F7 1.570(5) . ?
P2 F8 1.585(3) . ?
P2 F9 1.585(4) . ?
P2 F12 1.593(4) . ?
P2 F11 1.598(4) . ?
P2 F10 1.611(5) . ?
O2 C14 1.227(6) . ?
N2 C14 1.410(7) . ?
N2 C13 1.419(7) . ?
N2 C12 1.450(7) . ?
C2 C3 1.415(8) . ?
C2 H2 0.9500 . ?
P3 F15 1.509(7) . ?
P3 F14 1.520(10) . ?
P3 F16 1.551(8) . ?
P3 F17 1.573(7) . ?
P3 F13 1.598(9) . ?
P3 F18 1.599(14) . ?
O3 C25 1.209(7) . ?
N3 C25 1.402(8) . ?
N3 C26 1.414(7) . ?
N3 C27 1.455(7) . ?
C3 C4 1.391(8) . ?
C3 C6 1.480(9) . ?
P4 F22 1.486(10) . ?
P4 F20 1.539(10) . ?
P4 F23 1.548(8) . ?
P4 F21 1.548(7) . ?
P4 F19 1.556(8) . ?
P4 F24 1.557(6) . ?
O4 C26 1.213(7) . ?
N4 C36 1.335(9) . ?
N4 C37 1.364(8) . ?
N4 C39 1.500(7) . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
O5 C60 1.203(6) . ?
N5 C47 1.341(7) . ?
N5 C51 1.348(9) . ?
N5 C92 1.509(8) . ?
C5 H5 0.9500 . ?
O6 C59 1.223(7) . ?
N6 C60 1.410(7) . ?
N6 C59 1.416(7) . ?
N6 C58 1.418(7) . ?
C6 C12 1.364(9) . ?
C6 C7 1.403(8) . ?
O7 C72 1.241(8) . ?
N7 C72 1.394(8) . ?
N7 C71 1.407(8) . ?
N7 C73 1.443(7) . ?
C7 C8 1.423(11) . ?
C7 H7 0.9500 . ?
O8 C71 1.217(7) . ?
N8 C82 1.328(7) . ?
N8 C83 1.369(7) . ?
N8 C85 1.508(7) . ?
C8 C10 1.363(14) . ?
C8 C9 1.522(10) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.355(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(8) . ?
C11 H11 0.9500 . ?
C13 C15 1.472(8) . ?
C14 C16 1.461(7) . ?
C15 C17 1.380(8) . ?
C15 C18 1.414(8) . ?
C16 C19 1.365(8) . ?
C16 C18 1.428(7) . ?
C17 C20 1.405(9) . ?
C17 H17 0.9500 . ?
C18 C21 1.405(8) . ?
C19 C22 1.410(8) . ?
C19 H19 0.9500 . ?
C20 C23 1.366(9) . ?
C20 H20 0.9500 . ?
C21 C24 1.386(8) . ?
C21 C23 1.429(8) . ?
C22 C24 1.389(7) . ?
C22 H22 0.9500 . ?
C23 C25 1.495(8) . ?
C24 C26 1.484(7) . ?
C27 C28 1.362(8) . ?
C27 C33 1.393(8) . ?
C28 C29 1.396(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.369(9) . ?
C29 H29 0.9500 . ?
C30 C32 1.392(9) . ?
C30 C31 1.509(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.406(8) . ?
C32 H32 0.9500 . ?
C33 C34 1.473(8) . ?
C34 C35 1.391(9) . ?
C34 C38 1.412(8) . ?
C35 C36 1.355(9) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C37 C38 1.341(8) . ?
C37 H37 0.9500 . ?
C38 H38 0.9500 . ?
C39 C40 1.520(9) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.346(11) . ?
C40 C45 1.356(9) . ?
C41 C42 1.407(11) . ?
C41 H41 0.9500 . ?
C42 C43 1.353(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.369(10) . ?
C43 C46 1.522(9) . ?
C44 C45 1.403(9) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.369(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.400(8) . ?
C48 H48 0.9500 . ?
C49 C50 1.395(9) . ?
C49 C52 1.507(9) . ?
C50 C51 1.354(10) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C58 1.383(9) . ?
C52 C53 1.391(8) . ?
C53 C54 1.422(11) . ?
C53 H53 0.9500 . ?
C54 C56 1.346(11) . ?
C54 C55 1.509(10) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 C57 1.384(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.408(9) . ?
C57 H57 0.9500 . ?
C59 C61 1.466(8) . ?
C60 C62 1.469(8) . ?
C61 C63 1.388(8) . ?
C61 C64 1.400(8) . ?
C62 C65 1.383(8) . ?
C62 C64 1.434(7) . ?
C63 C66 1.386(8) . ?
C63 H63 0.9500 . ?
C64 C67 1.403(7) . ?
C65 C68 1.392(8) . ?
C65 H65 0.9500 . ?
C66 C69 1.397(8) . ?
C66 H66 0.9500 . ?
C67 C70 1.420(7) . ?
C67 C69 1.424(7) . ?
C68 C70 1.380(8) . ?
C68 H68 0.9500 . ?
C69 C71 1.470(8) . ?
C70 C72 1.478(8) . ?
C73 C74 1.393(8) . ?
C73 C79 1.408(8) . ?
C74 C75 1.370(9) . ?
C74 H74 0.9500 . ?
C75 C76 1.418(10) . ?
C75 H75 0.9500 . ?
C76 C78 1.366(9) . ?
C76 C77 1.488(9) . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 C79 1.382(8) . ?
C78 H78 0.9500 . ?
C79 C80 1.493(8) . ?
C80 C84 1.383(8) . ?
C80 C81 1.414(7) . ?
C81 C82 1.347(8) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C83 C84 1.350(8) . ?
C83 H83 0.9500 . ?
C84 H84 0.9500 . ?
C85 C86 1.482(8) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C91 1.386(9) . ?
C86 C87 1.393(9) . ?
C87 C88 1.359(9) . ?
C87 H87 0.9500 . ?
C88 C89 1.381(9) . ?
C88 H88 0.9500 . ?
C89 C90 1.383(9) . ?
C89 C92 1.528(9) . ?
C90 C91 1.358(9) . ?
C90 H90 0.9500 . ?
C91 H91 0.9500 . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?

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
F3 P1 F6 90.4(2) . . ?
F3 P1 F4 89.9(2) . . ?
F6 P1 F4 90.13(19) . . ?
F3 P1 F2 90.5(2) . . ?
F6 P1 F2 90.62(19) . . ?
F4 P1 F2 179.2(2) . . ?
F3 P1 F1 89.8(2) . . ?
F6 P1 F1 179.8(2) . . ?
F4 P1 F1 89.88(19) . . ?
F2 P1 F1 89.38(19) . . ?
F3 P1 F5 179.7(2) . . ?
F6 P1 F5 89.76(18) . . ?
F4 P1 F5 89.9(2) . . ?
F2 P1 F5 89.8(2) . . ?
F1 P1 F5 90.06(19) . . ?
C5 N1 C1 119.2(5) . . ?
C5 N1 C46 117.4(5) . . ?
C1 N1 C46 123.4(5) . . ?
N1 C1 C2 122.6(6) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
F7 P2 F8 91.0(2) . . ?
F7 P2 F9 93.5(3) . . ?
F8 P2 F9 92.9(2) . . ?
F7 P2 F12 91.4(3) . . ?
F8 P2 F12 88.8(2) . . ?
F9 P2 F12 174.8(4) . . ?
F7 P2 F11 88.7(2) . . ?
F8 P2 F11 178.9(3) . . ?
F9 P2 F11 88.2(2) . . ?
F12 P2 F11 90.1(2) . . ?
F7 P2 F10 178.5(3) . . ?
F8 P2 F10 90.2(2) . . ?
F9 P2 F10 87.4(3) . . ?
F12 P2 F10 87.7(3) . . ?
F11 P2 F10 90.1(2) . . ?
C14 N2 C13 124.3(4) . . ?
C14 N2 C12 118.1(4) . . ?
C13 N2 C12 117.6(4) . . ?
C1 C2 C3 119.7(6) . . ?
C1 C2 H2 120.1 . . ?
C3 C2 H2 120.1 . . ?
F15 P3 F14 88.3(7) . . ?
F15 P3 F16 95.9(7) . . ?
F14 P3 F16 92.4(5) . . ?
F15 P3 F17 91.2(4) . . ?
F14 P3 F17 178.8(5) . . ?
F16 P3 F17 88.8(4) . . ?
F15 P3 F13 87.7(6) . . ?
F14 P3 F13 92.1(5) . . ?
F16 P3 F13 174.3(6) . . ?
F17 P3 F13 86.8(4) . . ?
F15 P3 F18 167.7(10) . . ?
F14 P3 F18 98.1(8) . . ?
F16 P3 F18 94.3(10) . . ?
F17 P3 F18 82.3(7) . . ?
F13 P3 F18 81.6(9) . . ?
C25 N3 C26 125.7(4) . . ?
C25 N3 C27 117.7(4) . . ?
C26 N3 C27 116.3(4) . . ?
C4 C3 C2 116.5(6) . . ?
C4 C3 C6 120.5(5) . . ?
C2 C3 C6 123.0(5) . . ?
F22 P4 F20 177.0(10) . . ?
F22 P4 F23 86.8(8) . . ?
F20 P4 F23 90.6(7) . . ?
F22 P4 F21 89.9(7) . . ?
F20 P4 F21 88.9(7) . . ?
F23 P4 F21 93.1(4) . . ?
F22 P4 F19 93.6(9) . . ?
F20 P4 F19 89.0(7) . . ?
F23 P4 F19 179.1(5) . . ?
F21 P4 F19 86.0(4) . . ?
F22 P4 F24 91.9(6) . . ?
F20 P4 F24 89.3(6) . . ?
F23 P4 F24 85.6(3) . . ?
F21 P4 F24 177.8(6) . . ?
F19 P4 F24 95.2(4) . . ?
C36 N4 C37 121.3(5) . . ?
C36 N4 C39 121.5(5) . . ?
C37 N4 C39 117.3(5) . . ?
C5 C4 C3 120.6(5) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C47 N5 C51 121.0(6) . . ?
C47 N5 C92 118.1(5) . . ?
C51 N5 C92 120.6(5) . . ?
N1 C5 C4 121.3(5) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C60 N6 C59 124.0(4) . . ?
C60 N6 C58 117.9(4) . . ?
C59 N6 C58 118.1(5) . . ?
C12 C6 C7 120.2(6) . . ?
C12 C6 C3 122.5(5) . . ?
C7 C6 C3 117.2(6) . . ?
C72 N7 C71 125.1(5) . . ?
C72 N7 C73 118.0(5) . . ?
C71 N7 C73 116.7(5) . . ?
C6 C7 C8 119.0(7) . . ?
C6 C7 H7 120.5 . . ?
C8 C7 H7 120.5 . . ?
C82 N8 C83 119.7(5) . . ?
C82 N8 C85 121.0(4) . . ?
C83 N8 C85 119.2(4) . . ?
C10 C8 C7 118.7(6) . . ?
C10 C8 C9 122.3(8) . . ?
C7 C8 C9 119.0(9) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C8 122.5(7) . . ?
C11 C10 H10 118.7 . . ?
C8 C10 H10 118.7 . . ?
C10 C11 C12 119.4(7) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C6 C12 C11 120.1(6) . . ?
C6 C12 N2 121.1(5) . . ?
C11 C12 N2 118.8(5) . . ?
O1 C13 N2 120.9(5) . . ?
O1 C13 C15 123.2(5) . . ?
N2 C13 C15 115.7(5) . . ?
O2 C14 N2 120.0(5) . . ?
O2 C14 C16 122.7(5) . . ?
N2 C14 C16 117.2(4) . . ?
C17 C15 C18 119.2(5) . . ?
C17 C15 C13 120.9(5) . . ?
C18 C15 C13 119.9(5) . . ?
C19 C16 C18 120.3(5) . . ?
C19 C16 C14 120.1(5) . . ?
C18 C16 C14 119.3(5) . . ?
C15 C17 C20 121.0(5) . . ?
C15 C17 H17 119.5 . . ?
C20 C17 H17 119.5 . . ?
C21 C18 C15 120.4(5) . . ?
C21 C18 C16 118.5(5) . . ?
C15 C18 C16 121.0(5) . . ?
C16 C19 C22 120.7(5) . . ?
C16 C19 H19 119.7 . . ?
C22 C19 H19 119.7 . . ?
C23 C20 C17 120.4(5) . . ?
C23 C20 H20 119.8 . . ?
C17 C20 H20 119.8 . . ?
C24 C21 C18 120.1(5) . . ?
C24 C21 C23 121.2(5) . . ?
C18 C21 C23 118.6(5) . . ?
C24 C22 C19 119.2(5) . . ?
C24 C22 H22 120.4 . . ?
C19 C22 H22 120.4 . . ?
C20 C23 C21 120.3(5) . . ?
C20 C23 C25 120.2(5) . . ?
C21 C23 C25 119.5(5) . . ?
C21 C24 C22 120.9(5) . . ?
C21 C24 C26 121.1(5) . . ?
C22 C24 C26 117.9(5) . . ?
O3 C25 N3 121.0(5) . . ?
O3 C25 C23 122.7(5) . . ?
N3 C25 C23 116.3(5) . . ?
O4 C26 N3 120.0(5) . . ?
O4 C26 C24 124.2(5) . . ?
N3 C26 C24 115.8(4) . . ?
C28 C27 C33 121.1(5) . . ?
C28 C27 N3 118.6(5) . . ?
C33 C27 N3 120.3(5) . . ?
C27 C28 C29 119.5(6) . . ?
C27 C28 H28 120.3 . . ?
C29 C28 H28 120.3 . . ?
C30 C29 C28 121.8(6) . . ?
C30 C29 H29 119.1 . . ?
C28 C29 H29 119.1 . . ?
C29 C30 C32 117.9(5) . . ?
C29 C30 C31 121.5(6) . . ?
C32 C30 C31 120.6(6) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 C33 121.6(6) . . ?
C30 C32 H32 119.2 . . ?
C33 C32 H32 119.2 . . ?
C27 C33 C32 117.9(5) . . ?
C27 C33 C34 123.2(5) . . ?
C32 C33 C34 118.8(5) . . ?
C35 C34 C38 116.3(6) . . ?
C35 C34 C33 121.7(5) . . ?
C38 C34 C33 122.1(5) . . ?
C36 C35 C34 121.4(6) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
N4 C36 C35 120.1(6) . . ?
N4 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 N4 119.7(6) . . ?
C38 C37 H37 120.1 . . ?
N4 C37 H37 120.1 . . ?
C37 C38 C34 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C34 C38 H38 119.4 . . ?
N4 C39 C40 110.0(5) . . ?
N4 C39 H39A 109.7 . . ?
C40 C39 H39A 109.7 . . ?
N4 C39 H39B 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C41 C40 C45 120.4(6) . . ?
C41 C40 C39 120.0(6) . . ?
C45 C40 C39 119.7(6) . . ?
C40 C41 C42 118.8(7) . . ?
C40 C41 H41 120.6 . . ?
C42 C41 H41 120.6 . . ?
C43 C42 C41 122.3(8) . . ?
C43 C42 H42 118.8 . . ?
C41 C42 H42 118.8 . . ?
C42 C43 C44 117.9(6) . . ?
C42 C43 C46 122.2(7) . . ?
C44 C43 C46 119.8(6) . . ?
C43 C44 C45 120.3(6) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C40 C45 C44 120.3(7) . . ?
C40 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
N1 C46 C43 114.1(5) . . ?
N1 C46 H46A 108.7 . . ?
C43 C46 H46A 108.7 . . ?
N1 C46 H46B 108.7 . . ?
C43 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N5 C47 C48 121.0(5) . . ?
N5 C47 H47 119.5 . . ?
C48 C47 H47 119.5 . . ?
C47 C48 C49 119.5(5) . . ?
C47 C48 H48 120.3 . . ?
C49 C48 H48 120.3 . . ?
C50 C49 C48 117.3(6) . . ?
C50 C49 C52 121.4(5) . . ?
C48 C49 C52 121.1(5) . . ?
C51 C50 C49 121.3(6) . . ?
C51 C50 H50 119.4 . . ?
C49 C50 H50 119.4 . . ?
N5 C51 C50 119.9(6) . . ?
N5 C51 H51 120.1 . . ?
C50 C51 H51 120.1 . . ?
C58 C52 C53 121.4(6) . . ?
C58 C52 C49 121.0(5) . . ?
C53 C52 C49 117.6(6) . . ?
C52 C53 C54 119.0(7) . . ?
C52 C53 H53 120.5 . . ?
C54 C53 H53 120.5 . . ?
C56 C54 C53 118.8(6) . . ?
C56 C54 C55 122.0(7) . . ?
C53 C54 C55 119.2(8) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 C57 123.1(6) . . ?
C54 C56 H56 118.5 . . ?
C57 C56 H56 118.5 . . ?
C56 C57 C58 118.9(7) . . ?
C56 C57 H57 120.6 . . ?
C58 C57 H57 120.6 . . ?
C52 C58 C57 118.9(5) . . ?
C52 C58 N6 120.4(5) . . ?
C57 C58 N6 120.6(6) . . ?
O6 C59 N6 118.6(5) . . ?
O6 C59 C61 124.1(5) . . ?
N6 C59 C61 117.2(5) . . ?
O5 C60 N6 120.1(5) . . ?
O5 C60 C62 123.2(5) . . ?
N6 C60 C62 116.7(4) . . ?
C63 C61 C64 119.3(5) . . ?
C63 C61 C59 120.3(5) . . ?
C64 C61 C59 120.5(5) . . ?
C65 C62 C64 119.1(5) . . ?
C65 C62 C60 120.5(5) . . ?
C64 C62 C60 120.2(5) . . ?
C66 C63 C61 121.7(5) . . ?
C66 C63 H63 119.2 . . ?
C61 C63 H63 119.2 . . ?
C61 C64 C67 120.3(5) . . ?
C61 C64 C62 120.2(5) . . ?
C67 C64 C62 119.5(4) . . ?
C62 C65 C68 121.4(5) . . ?
C62 C65 H65 119.3 . . ?
C68 C65 H65 119.3 . . ?
C63 C66 C69 119.8(5) . . ?
C63 C66 H66 120.1 . . ?
C69 C66 H66 120.1 . . ?
C64 C67 C70 119.5(4) . . ?
C64 C67 C69 119.4(5) . . ?
C70 C67 C69 121.0(5) . . ?
C70 C68 C65 120.2(5) . . ?
C70 C68 H68 119.9 . . ?
C65 C68 H68 119.9 . . ?
C66 C69 C67 119.4(5) . . ?
C66 C69 C71 120.6(5) . . ?
C67 C69 C71 119.9(5) . . ?
C68 C70 C67 120.2(5) . . ?
C68 C70 C72 120.5(5) . . ?
C67 C70 C72 119.3(5) . . ?
O8 C71 N7 121.3(5) . . ?
O8 C71 C69 121.9(6) . . ?
N7 C71 C69 116.8(5) . . ?
O7 C72 N7 120.3(5) . . ?
O7 C72 C70 122.1(5) . . ?
N7 C72 C70 117.4(5) . . ?
C74 C73 C79 119.3(5) . . ?
C74 C73 N7 119.2(5) . . ?
C79 C73 N7 121.5(5) . . ?
C75 C74 C73 120.9(6) . . ?
C75 C74 H74 119.5 . . ?
C73 C74 H74 119.5 . . ?
C74 C75 C76 120.5(6) . . ?
C74 C75 H75 119.7 . . ?
C76 C75 H75 119.7 . . ?
C78 C76 C75 117.4(5) . . ?
C78 C76 C77 123.0(6) . . ?
C75 C76 C77 119.5(6) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C76 C78 C79 123.6(6) . . ?
C76 C78 H78 118.2 . . ?
C79 C78 H78 118.2 . . ?
C78 C79 C73 118.2(5) . . ?
C78 C79 C80 119.6(5) . . ?
C73 C79 C80 122.1(4) . . ?
C84 C80 C81 116.2(5) . . ?
C84 C80 C79 125.0(5) . . ?
C81 C80 C79 118.7(5) . . ?
C82 C81 C80 120.1(5) . . ?
C82 C81 H81 119.9 . . ?
C80 C81 H81 119.9 . . ?
N8 C82 C81 122.0(5) . . ?
N8 C82 H82 119.0 . . ?
C81 C82 H82 119.0 . . ?
C84 C83 N8 119.9(5) . . ?
C84 C83 H83 120.0 . . ?
N8 C83 H83 120.0 . . ?
C83 C84 C80 121.8(5) . . ?
C83 C84 H84 119.1 . . ?
C80 C84 H84 119.1 . . ?
C86 C85 N8 113.8(4) . . ?
C86 C85 H85A 108.8 . . ?
N8 C85 H85A 108.8 . . ?
C86 C85 H85B 108.8 . . ?
N8 C85 H85B 108.8 . . ?
H85A C85 H85B 107.7 . . ?
C91 C86 C87 118.0(5) . . ?
C91 C86 C85 121.6(6) . . ?
C87 C86 C85 120.4(6) . . ?
C88 C87 C86 120.7(6) . . ?
C88 C87 H87 119.7 . . ?
C86 C87 H87 119.7 . . ?
C87 C88 C89 120.7(6) . . ?
C87 C88 H88 119.6 . . ?
C89 C88 H88 119.6 . . ?
C88 C89 C90 119.0(5) . . ?
C88 C89 C92 119.6(6) . . ?
C90 C89 C92 121.3(6) . . ?
C91 C90 C89 120.4(6) . . ?
C91 C90 H90 119.8 . . ?
C89 C90 H90 119.8 . . ?
C90 C91 C86 121.2(6) . . ?
C90 C91 H91 119.4 . . ?
C86 C91 H91 119.4 . . ?
N5 C92 C89 111.7(5) . . ?
N5 C92 H92A 109.3 . . ?
C89 C92 H92A 109.3 . . ?
N5 C92 H92B 109.3 . . ?
C89 C92 H92B 109.3 . . ?
H92A C92 H92B 107.9 . . ?

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
C5 N1 C1 C2 0.9(9) . . . . ?
C46 N1 C1 C2 -177.7(6) . . . . ?
N1 C1 C2 C3 0.7(9) . . . . ?
C1 C2 C3 C4 -1.1(8) . . . . ?
C1 C2 C3 C6 179.4(6) . . . . ?
C2 C3 C4 C5 0.1(8) . . . . ?
C6 C3 C4 C5 179.5(5) . . . . ?
C1 N1 C5 C4 -2.0(9) . . . . ?
C46 N1 C5 C4 176.6(6) . . . . ?
C3 C4 C5 N1 1.5(9) . . . . ?
C4 C3 C6 C12 -125.3(6) . . . . ?
C2 C3 C6 C12 54.0(8) . . . . ?
C4 C3 C6 C7 51.0(8) . . . . ?
C2 C3 C6 C7 -129.6(6) . . . . ?
C12 C6 C7 C8 -1.1(9) . . . . ?
C3 C6 C7 C8 -177.5(6) . . . . ?
C6 C7 C8 C10 1.1(11) . . . . ?
C6 C7 C8 C9 -179.9(8) . . . . ?
C7 C8 C10 C11 0.5(13) . . . . ?
C9 C8 C10 C11 -178.4(9) . . . . ?
C8 C10 C11 C12 -2.1(13) . . . . ?
C7 C6 C12 C11 -0.5(9) . . . . ?
C3 C6 C12 C11 175.7(6) . . . . ?
C7 C6 C12 N2 177.8(5) . . . . ?
C3 C6 C12 N2 -6.0(9) . . . . ?
C10 C11 C12 C6 2.1(10) . . . . ?
C10 C11 C12 N2 -176.2(7) . . . . ?
C14 N2 C12 C6 -119.5(6) . . . . ?
C13 N2 C12 C6 59.1(8) . . . . ?
C14 N2 C12 C11 58.8(8) . . . . ?
C13 N2 C12 C11 -122.6(6) . . . . ?
C14 N2 C13 O1 -167.1(5) . . . . ?
C12 N2 C13 O1 14.4(8) . . . . ?
C14 N2 C13 C15 17.6(8) . . . . ?
C12 N2 C13 C15 -160.9(5) . . . . ?
C13 N2 C14 O2 175.4(5) . . . . ?
C12 N2 C14 O2 -6.0(7) . . . . ?
C13 N2 C14 C16 -8.2(7) . . . . ?
C12 N2 C14 C16 170.4(5) . . . . ?
O1 C13 C15 C17 -8.4(10) . . . . ?
N2 C13 C15 C17 166.8(6) . . . . ?
O1 C13 C15 C18 172.0(6) . . . . ?
N2 C13 C15 C18 -12.8(8) . . . . ?
O2 C14 C16 C19 -4.7(8) . . . . ?
N2 C14 C16 C19 179.0(5) . . . . ?
O2 C14 C16 C18 169.8(5) . . . . ?
N2 C14 C16 C18 -6.5(7) . . . . ?
C18 C15 C17 C20 1.9(10) . . . . ?
C13 C15 C17 C20 -177.7(6) . . . . ?
C17 C15 C18 C21 1.0(8) . . . . ?
C13 C15 C18 C21 -179.3(5) . . . . ?
C17 C15 C18 C16 179.7(6) . . . . ?
C13 C15 C18 C16 -0.7(8) . . . . ?
C19 C16 C18 C21 3.9(8) . . . . ?
C14 C16 C18 C21 -170.7(5) . . . . ?
C19 C16 C18 C15 -174.8(5) . . . . ?
C14 C16 C18 C15 10.7(8) . . . . ?
C18 C16 C19 C22 -3.3(8) . . . . ?
C14 C16 C19 C22 171.2(5) . . . . ?
C15 C17 C20 C23 -3.4(11) . . . . ?
C15 C18 C21 C24 178.1(5) . . . . ?
C16 C18 C21 C24 -0.6(8) . . . . ?
C15 C18 C21 C23 -2.5(8) . . . . ?
C16 C18 C21 C23 178.8(5) . . . . ?
C16 C19 C22 C24 -0.6(8) . . . . ?
C17 C20 C23 C21 1.8(11) . . . . ?
C17 C20 C23 C25 -176.0(7) . . . . ?
C24 C21 C23 C20 -179.5(6) . . . . ?
C18 C21 C23 C20 1.1(10) . . . . ?
C24 C21 C23 C25 -1.7(9) . . . . ?
C18 C21 C23 C25 178.9(6) . . . . ?
C18 C21 C24 C22 -3.3(8) . . . . ?
C23 C21 C24 C22 177.3(6) . . . . ?
C18 C21 C24 C26 175.2(5) . . . . ?
C23 C21 C24 C26 -4.2(8) . . . . ?
C19 C22 C24 C21 4.0(8) . . . . ?
C19 C22 C24 C26 -174.6(5) . . . . ?
C26 N3 C25 O3 -179.2(6) . . . . ?
C27 N3 C25 O3 7.5(9) . . . . ?
C26 N3 C25 C23 -0.9(9) . . . . ?
C27 N3 C25 C23 -174.2(6) . . . . ?
C20 C23 C25 O3 0.3(11) . . . . ?
C21 C23 C25 O3 -177.5(7) . . . . ?
C20 C23 C25 N3 -177.9(6) . . . . ?
C21 C23 C25 N3 4.3(9) . . . . ?
C25 N3 C26 O4 173.2(5) . . . . ?
C27 N3 C26 O4 -13.4(8) . . . . ?
C25 N3 C26 C24 -4.6(8) . . . . ?
C27 N3 C26 C24 168.8(5) . . . . ?
C21 C24 C26 O4 -170.5(5) . . . . ?
C22 C24 C26 O4 8.1(8) . . . . ?
C21 C24 C26 N3 7.2(7) . . . . ?
C22 C24 C26 N3 -174.2(5) . . . . ?
C25 N3 C27 C28 108.6(6) . . . . ?
C26 N3 C27 C28 -65.3(7) . . . . ?
C25 N3 C27 C33 -69.8(7) . . . . ?
C26 N3 C27 C33 116.3(6) . . . . ?
C33 C27 C28 C29 -2.6(9) . . . . ?
N3 C27 C28 C29 179.1(6) . . . . ?
C27 C28 C29 C30 3.3(10) . . . . ?
C28 C29 C30 C32 -1.6(11) . . . . ?
C28 C29 C30 C31 -179.7(7) . . . . ?
C29 C30 C32 C33 -0.7(10) . . . . ?
C31 C30 C32 C33 177.4(7) . . . . ?
C28 C27 C33 C32 0.3(9) . . . . ?
N3 C27 C33 C32 178.6(6) . . . . ?
C28 C27 C33 C34 178.3(6) . . . . ?
N3 C27 C33 C34 -3.4(9) . . . . ?
C30 C32 C33 C27 1.4(10) . . . . ?
C30 C32 C33 C34 -176.7(6) . . . . ?
C27 C33 C34 C35 132.8(7) . . . . ?
C32 C33 C34 C35 -49.2(9) . . . . ?
C27 C33 C34 C38 -46.1(9) . . . . ?
C32 C33 C34 C38 131.8(6) . . . . ?
C38 C34 C35 C36 -0.3(10) . . . . ?
C33 C34 C35 C36 -179.3(7) . . . . ?
C37 N4 C36 C35 -3.8(11) . . . . ?
C39 N4 C36 C35 175.5(7) . . . . ?
C34 C35 C36 N4 2.6(12) . . . . ?
C36 N4 C37 C38 2.5(10) . . . . ?
C39 N4 C37 C38 -176.8(6) . . . . ?
N4 C37 C38 C34 0.0(9) . . . . ?
C35 C34 C38 C37 -1.0(9) . . . . ?
C33 C34 C38 C37 178.0(6) . . . . ?
C36 N4 C39 C40 -109.2(7) . . . . ?
C37 N4 C39 C40 70.1(7) . . . . ?
N4 C39 C40 C41 44.6(9) . . . . ?
N4 C39 C40 C45 -135.0(6) . . . . ?
C45 C40 C41 C42 -2.0(12) . . . . ?
C39 C40 C41 C42 178.4(7) . . . . ?
C40 C41 C42 C43 2.2(14) . . . . ?
C41 C42 C43 C44 -1.4(13) . . . . ?
C41 C42 C43 C46 -178.6(8) . . . . ?
C42 C43 C44 C45 0.3(11) . . . . ?
C46 C43 C44 C45 177.6(6) . . . . ?
C41 C40 C45 C44 1.0(11) . . . . ?
C39 C40 C45 C44 -179.4(6) . . . . ?
C43 C44 C45 C40 -0.2(11) . . . . ?
C5 N1 C46 C43 164.8(6) . . . . ?
C1 N1 C46 C43 -16.6(9) . . . . ?
C42 C43 C46 N1 -90.7(9) . . . . ?
C44 C43 C46 N1 92.2(8) . . . . ?
C51 N5 C47 C48 0.9(9) . . . . ?
C92 N5 C47 C48 174.3(5) . . . . ?
N5 C47 C48 C49 -2.1(9) . . . . ?
C47 C48 C49 C50 2.2(8) . . . . ?
C47 C48 C49 C52 -172.4(5) . . . . ?
C48 C49 C50 C51 -1.2(10) . . . . ?
C52 C49 C50 C51 173.4(6) . . . . ?
C47 N5 C51 C50 0.1(9) . . . . ?
C92 N5 C51 C50 -173.1(6) . . . . ?
C49 C50 C51 N5 0.0(11) . . . . ?
C50 C49 C52 C58 132.2(6) . . . . ?
C48 C49 C52 C58 -53.4(8) . . . . ?
C50 C49 C52 C53 -50.5(8) . . . . ?
C48 C49 C52 C53 123.9(6) . . . . ?
C58 C52 C53 C54 0.7(9) . . . . ?
C49 C52 C53 C54 -176.5(6) . . . . ?
C52 C53 C54 C56 -0.2(10) . . . . ?
C52 C53 C54 C55 177.6(6) . . . . ?
C53 C54 C56 C57 -1.2(11) . . . . ?
C55 C54 C56 C57 -179.0(7) . . . . ?
C54 C56 C57 C58 2.1(10) . . . . ?
C53 C52 C58 C57 0.2(8) . . . . ?
C49 C52 C58 C57 177.3(5) . . . . ?
C53 C52 C58 N6 178.0(5) . . . . ?
C49 C52 C58 N6 -4.8(8) . . . . ?
C56 C57 C58 C52 -1.5(9) . . . . ?
C56 C57 C58 N6 -179.4(5) . . . . ?
C60 N6 C58 C52 115.8(6) . . . . ?
C59 N6 C58 C52 -65.0(7) . . . . ?
C60 N6 C58 C57 -66.4(7) . . . . ?
C59 N6 C58 C57 112.8(6) . . . . ?
C60 N6 C59 O6 173.2(6) . . . . ?
C58 N6 C59 O6 -6.0(9) . . . . ?
C60 N6 C59 C61 -9.7(8) . . . . ?
C58 N6 C59 C61 171.1(5) . . . . ?
C59 N6 C60 O5 179.9(6) . . . . ?
C58 N6 C60 O5 -0.9(8) . . . . ?
C59 N6 C60 C62 1.3(8) . . . . ?
C58 N6 C60 C62 -179.5(5) . . . . ?
O6 C59 C61 C63 5.3(9) . . . . ?
N6 C59 C61 C63 -171.6(6) . . . . ?
O6 C59 C61 C64 -174.2(6) . . . . ?
N6 C59 C61 C64 8.8(8) . . . . ?
O5 C60 C62 C65 5.0(9) . . . . ?
N6 C60 C62 C65 -176.5(5) . . . . ?
O5 C60 C62 C64 -170.2(5) . . . . ?
N6 C60 C62 C64 8.3(7) . . . . ?
C64 C61 C63 C66 -0.1(9) . . . . ?
C59 C61 C63 C66 -179.6(6) . . . . ?
C63 C61 C64 C67 -1.0(8) . . . . ?
C59 C61 C64 C67 178.6(5) . . . . ?
C63 C61 C64 C62 -179.2(5) . . . . ?
C59 C61 C64 C62 0.3(8) . . . . ?
C65 C62 C64 C61 175.6(5) . . . . ?
C60 C62 C64 C61 -9.1(8) . . . . ?
C65 C62 C64 C67 -2.7(8) . . . . ?
C60 C62 C64 C67 172.6(5) . . . . ?
C64 C62 C65 C68 1.7(9) . . . . ?
C60 C62 C65 C68 -173.5(5) . . . . ?
C61 C63 C66 C69 0.3(10) . . . . ?
C61 C64 C67 C70 -178.1(5) . . . . ?
C62 C64 C67 C70 0.1(7) . . . . ?
C61 C64 C67 C69 1.8(8) . . . . ?
C62 C64 C67 C69 -179.9(5) . . . . ?
C62 C65 C68 C70 1.8(9) . . . . ?
C63 C66 C69 C67 0.6(9) . . . . ?
C63 C66 C69 C71 178.0(5) . . . . ?
C64 C67 C69 C66 -1.6(8) . . . . ?
C70 C67 C69 C66 178.3(5) . . . . ?
C64 C67 C69 C71 -179.1(5) . . . . ?
C70 C67 C69 C71 0.9(8) . . . . ?
C65 C68 C70 C67 -4.4(9) . . . . ?
C65 C68 C70 C72 175.6(6) . . . . ?
C64 C67 C70 C68 3.4(8) . . . . ?
C69 C67 C70 C68 -176.5(5) . . . . ?
C64 C67 C70 C72 -176.6(5) . . . . ?
C69 C67 C70 C72 3.5(8) . . . . ?
C72 N7 C71 O8 -175.2(6) . . . . ?
C73 N7 C71 O8 -1.1(8) . . . . ?
C72 N7 C71 C69 7.4(8) . . . . ?
C73 N7 C71 C69 -178.5(5) . . . . ?
C66 C69 C71 O8 -0.9(9) . . . . ?
C67 C69 C71 O8 176.5(6) . . . . ?
C66 C69 C71 N7 176.5(5) . . . . ?
C67 C69 C71 N7 -6.1(8) . . . . ?
C71 N7 C72 O7 -179.3(6) . . . . ?
C73 N7 C72 O7 6.7(9) . . . . ?
C71 N7 C72 C70 -3.2(9) . . . . ?
C73 N7 C72 C70 -177.2(5) . . . . ?
C68 C70 C72 O7 -6.5(9) . . . . ?
C67 C70 C72 O7 173.6(6) . . . . ?
C68 C70 C72 N7 177.5(6) . . . . ?
C67 C70 C72 N7 -2.4(8) . . . . ?
C72 N7 C73 C74 68.3(8) . . . . ?
C71 N7 C73 C74 -106.2(7) . . . . ?
C72 N7 C73 C79 -113.1(7) . . . . ?
C71 N7 C73 C79 72.5(8) . . . . ?
C79 C73 C74 C75 1.2(11) . . . . ?
N7 C73 C74 C75 179.8(7) . . . . ?
C73 C74 C75 C76 0.2(13) . . . . ?
C74 C75 C76 C78 -1.9(12) . . . . ?
C74 C75 C76 C77 -180.0(8) . . . . ?
C75 C76 C78 C79 2.3(10) . . . . ?
C77 C76 C78 C79 -179.7(7) . . . . ?
C76 C78 C79 C73 -0.9(9) . . . . ?
C76 C78 C79 C80 -179.4(6) . . . . ?
C74 C73 C79 C78 -0.9(9) . . . . ?
N7 C73 C79 C78 -179.5(5) . . . . ?
C74 C73 C79 C80 177.6(6) . . . . ?
N7 C73 C79 C80 -1.0(9) . . . . ?
C78 C79 C80 C84 -140.1(6) . . . . ?
C73 C79 C80 C84 41.4(9) . . . . ?
C78 C79 C80 C81 38.4(8) . . . . ?
C73 C79 C80 C81 -140.0(6) . . . . ?
C84 C80 C81 C82 -2.5(8) . . . . ?
C79 C80 C81 C82 178.9(5) . . . . ?
C83 N8 C82 C81 4.3(8) . . . . ?
C85 N8 C82 C81 -179.3(5) . . . . ?
C80 C81 C82 N8 -1.4(8) . . . . ?
C82 N8 C83 C84 -3.1(9) . . . . ?
C85 N8 C83 C84 -179.6(6) . . . . ?
N8 C83 C84 C80 -0.9(10) . . . . ?
C81 C80 C84 C83 3.6(9) . . . . ?
C79 C80 C84 C83 -177.8(6) . . . . ?
C82 N8 C85 C86 145.6(6) . . . . ?
C83 N8 C85 C86 -38.0(8) . . . . ?
N8 C85 C86 C91 -72.5(7) . . . . ?
N8 C85 C86 C87 106.7(6) . . . . ?
C91 C86 C87 C88 -2.2(8) . . . . ?
C85 C86 C87 C88 178.5(5) . . . . ?
C86 C87 C88 C89 -0.3(8) . . . . ?
C87 C88 C89 C90 2.2(8) . . . . ?
C87 C88 C89 C92 -174.4(5) . . . . ?
C88 C89 C90 C91 -1.6(9) . . . . ?
C92 C89 C90 C91 175.0(6) . . . . ?
C89 C90 C91 C86 -1.0(9) . . . . ?
C87 C86 C91 C90 2.9(9) . . . . ?
C85 C86 C91 C90 -177.8(6) . . . . ?
C47 N5 C92 C89 61.0(7) . . . . ?
C51 N5 C92 C89 -125.5(6) . . . . ?
C88 C89 C92 N5 -117.1(6) . . . . ?
C90 C89 C92 N5 66.3(7) . . . . ?

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.032 0.171 0.922 593 187 ' '
2 -0.045 0.671 0.047 592 187 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
'Four disordered DMF and three water molecules were removed from the Formula unit by the SQUEEZE process'

_refine_diff_density_max         0.464
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.055

