# Electronic Supplementary Material (ESI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_ga_210906a_a
_database_code_depnum_ccdc_archive 'CCDC 2194641'
loop_
_audit_author_name
_audit_author_address
'Zhanting Li'
;Fudan university
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C68 H62 F24 N10 P4'
_chemical_formula_weight         1599.15

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.1707(5)
_cell_length_b                   11.4654(6)
_cell_length_c                   17.4938(9)
_cell_angle_alpha                99.510(2)
_cell_angle_beta                 94.557(2)
_cell_angle_gamma                109.661(2)
_cell_volume                     1874.50(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9997
_cell_measurement_theta_min      3.64
_cell_measurement_theta_max      54.88

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_F_000             816
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.221
_shelx_estimated_absorpt_T_min   0.898
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.616
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33076
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.059
_diffrn_reflns_theta_max         54.958
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             7118
_reflns_number_gt                5749
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0907P)²+1.0706P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_extinction_coef       0.0020(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         7118
_refine_ls_number_parameters     537
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0547
_refine_ls_wR_factor_ref         0.1640
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.074
_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 0.52199(6) 0.62004(6) 0.20298(4) 0.0434(2) Uani 1 1 d . . . . .
P2 P 0.66838(7) 0.96183(7) 0.83868(4) 0.0452(2) Uani 1 1 d D . . . .
F1 F 0.60346(16) 0.56929(15) 0.13827(10) 0.0598(5) Uani 1 1 d . . . . .
F2 F 0.44144(17) 0.67184(18) 0.26714(9) 0.0627(5) Uani 1 1 d . . . . .
F3 F 0.42204(17) 0.64096(18) 0.13574(9) 0.0631(5) Uani 1 1 d . . . . .
F4 F 0.62147(18) 0.6014(2) 0.27085(11) 0.0719(5) Uani 1 1 d . . . . .
F5 F 0.63183(18) 0.75909(15) 0.20966(10) 0.0616(5) Uani 1 1 d . . . . .
F6 F 0.41312(19) 0.48065(17) 0.19566(12) 0.0726(5) Uani 1 1 d . . . . .
F7 F 0.7603(5) 0.9746(6) 0.77123(19) 0.1019(18) Uani 0.775(5) 1 d . U P A 1
F8 F 0.5788(4) 0.9622(4) 0.91157(19) 0.0824(10) Uani 0.775(5) 1 d . U P A 1
F9 F 0.7409(4) 0.8789(4) 0.8759(3) 0.0897(16) Uani 0.775(5) 1 d . U P A 1
F10 F 0.5941(3) 1.0498(4) 0.8060(3) 0.0845(12) Uani 0.775(5) 1 d . U P A 1
F11 F 0.5420(3) 0.8448(3) 0.7958(3) 0.1179(16) Uani 0.775(5) 1 d . U P A 1
F12 F 0.7886(4) 1.0839(3) 0.8894(2) 0.1063(13) Uani 0.775(5) 1 d . U P A 1
F7' F 0.5773(10) 0.9724(15) 0.7668(7) 0.082(3) Uani 0.225(5) 1 d . U P A 2
F8' F 0.7709(15) 0.9425(16) 0.8969(7) 0.084(4) Uani 0.225(5) 1 d . U P A 2
F9' F 0.5390(10) 0.8887(13) 0.8698(8) 0.074(3) Uani 0.225(5) 1 d . U P A 2
F10' F 0.8011(12) 1.0250(11) 0.8023(8) 0.072(3) Uani 0.225(5) 1 d . U P A 2
F11' F 0.6723(15) 0.8340(10) 0.7829(8) 0.114(5) Uani 0.225(5) 1 d . U P A 2
F12' F 0.6782(17) 1.0882(10) 0.8842(9) 0.124(5) Uani 0.225(5) 1 d D U P A 2
N1 N 0.1580(2) 0.93240(17) 0.83787(10) 0.0342(4) Uani 1 1 d . . . . .
N2 N 0.0479(2) 0.69367(17) 0.18785(10) 0.0328(4) Uani 1 1 d . . . . .
C1 C 0.2720(3) 0.9426(2) 0.80233(14) 0.0398(5) Uani 1 1 d . . . . .
H1 H 0.357522 0.948393 0.831635 0.048 Uiso 1 1 calc R U . . .
C2 C 0.2666(3) 0.9448(2) 0.72380(14) 0.0402(5) Uani 1 1 d . . . . .
H2 H 0.348476 0.953177 0.699354 0.048 Uiso 1 1 calc R U . . .
C3 C 0.1419(2) 0.9349(2) 0.68017(13) 0.0375(5) Uani 1 1 d . . . . .
C4 C 0.0279(3) 0.9313(2) 0.72055(14) 0.0413(5) Uani 1 1 d . . . . .
H4 H -0.057647 0.929492 0.693383 0.050 Uiso 1 1 calc R U . . .
C5 C 0.0384(3) 0.9303(2) 0.79874(14) 0.0396(5) Uani 1 1 d . . . . .
H5 H -0.039743 0.928106 0.825553 0.048 Uiso 1 1 calc R U . . .
C6 C 0.1238(3) 0.9167(3) 0.59388(14) 0.0432(6) Uani 1 1 d . . . . .
C7 C 0.2252(3) 0.9935(2) 0.55292(13) 0.0392(5) Uani 1 1 d . . . . .
C8 C 0.3354(3) 1.1053(2) 0.59149(14) 0.0453(6) Uani 1 1 d . . . . .
H8 H 0.345881 1.130482 0.646837 0.054 Uiso 1 1 calc R U . . .
C9 C 0.4275(3) 1.1783(3) 0.55041(16) 0.0588(8) Uani 1 1 d . . . . .
H9 H 0.501527 1.253243 0.577425 0.071 Uiso 1 1 calc R U . . .
C10 C 0.4131(3) 1.1431(3) 0.46861(16) 0.0597(8) Uani 1 1 d . . . . .
H10 H 0.477855 1.194072 0.440596 0.072 Uiso 1 1 calc R U . . .
C11 C 0.3059(3) 1.0355(3) 0.42877(14) 0.0471(6) Uani 1 1 d . . . . .
H11 H 0.296457 1.013099 0.373314 0.057 Uiso 1 1 calc R U . . .
C12 C 0.2097(2) 0.9577(2) 0.46958(13) 0.0399(5) Uani 1 1 d . . . . .
C13 C 0.0936(3) 0.8470(3) 0.42962(14) 0.0454(6) Uani 1 1 d . . . . .
C14 C -0.0055(3) 0.7827(3) 0.47102(16) 0.0666(9) Uani 1 1 d . . . . .
H14 H -0.086015 0.713455 0.443874 0.080 Uiso 1 1 calc R U . . .
C15 C 0.0100(3) 0.8175(3) 0.55261(16) 0.0658(9) Uani 1 1 d . . . . .
H15 H -0.060183 0.771082 0.579914 0.079 Uiso 1 1 calc R U . . .
C16 C -0.0610(3) 0.7149(2) 0.21835(14) 0.0388(5) Uani 1 1 d . . . . .
H16 H -0.147994 0.694638 0.185633 0.047 Uiso 1 1 calc R U . . .
C17 C -0.0471(3) 0.7655(2) 0.29628(14) 0.0412(5) Uani 1 1 d . . . . .
H17 H -0.125013 0.779495 0.317421 0.049 Uiso 1 1 calc R U . . .
C18 C 0.0797(3) 0.7967(2) 0.34487(13) 0.0397(5) Uani 1 1 d . . . . .
C19 C 0.1899(3) 0.7730(2) 0.31096(14) 0.0420(6) Uani 1 1 d . . . . .
H19 H 0.278214 0.792579 0.342291 0.050 Uiso 1 1 calc R U . . .
C20 C 0.1718(3) 0.7216(2) 0.23276(14) 0.0391(5) Uani 1 1 d . . . . .
H20 H 0.247530 0.705705 0.210166 0.047 Uiso 1 1 calc R U . . .
C21 C 0.0287(3) 0.6328(2) 0.10376(12) 0.0374(5) Uani 1 1 d . . . . .
H21A H 0.119251 0.662989 0.083042 0.045 Uiso 1 1 calc R U . . .
H21B H -0.041293 0.656532 0.073398 0.045 Uiso 1 1 calc R U . . .
C22 C -0.0217(2) 0.4905(2) 0.09443(12) 0.0333(5) Uani 1 1 d . . . . .
C23 C 0.0759(3) 0.4311(2) 0.10115(14) 0.0390(5) Uani 1 1 d . . . . .
H23 H 0.173947 0.479630 0.109537 0.047 Uiso 1 1 calc R U . . .
C24 C 0.0311(3) 0.3019(2) 0.09571(14) 0.0396(5) Uani 1 1 d . . . . .
H24 H 0.098614 0.262081 0.100851 0.047 Uiso 1 1 calc R U . . .
C25 C -0.1118(2) 0.2297(2) 0.08280(12) 0.0349(5) Uani 1 1 d . . . . .
C26 C -0.2087(3) 0.2888(2) 0.07533(14) 0.0411(5) Uani 1 1 d . . . . .
H26 H -0.306769 0.240027 0.066135 0.049 Uiso 1 1 calc R U . . .
C27 C -0.1642(3) 0.4189(2) 0.08114(14) 0.0400(5) Uani 1 1 d . . . . .
H27 H -0.231735 0.458766 0.075986 0.048 Uiso 1 1 calc R U . . .
C28 C -0.1597(3) 0.0893(2) 0.08001(13) 0.0396(5) Uani 1 1 d . . . . .
H28A H -0.256244 0.046995 0.050695 0.048 Uiso 1 1 calc R U . . .
H28B H -0.095849 0.053397 0.052904 0.048 Uiso 1 1 calc R U . . .
C32 C 0.5772(4) 0.6962(4) 0.9830(2) 0.0863(13) Uani 1 1 d . . . . .
H32A H 0.509681 0.719986 1.013104 0.129 Uiso 1 1 calc R U . . .
H32B H 0.552373 0.604221 0.973554 0.129 Uiso 1 1 calc R U . . .
H32C H 0.574435 0.723127 0.932708 0.129 Uiso 1 1 calc R U . . .
C29 C 0.8837(7) 0.3984(5) 0.3014(3) 0.1003(14) Uani 1 1 d . . . . .
C30 C 0.7432(7) 0.3903(5) 0.3061(4) 0.138(2) Uani 1 1 d . . . . .
H30A H 0.729543 0.405100 0.361218 0.207 Uiso 1 1 calc R U . . .
H30B H 0.678587 0.305954 0.279315 0.207 Uiso 1 1 calc R U . . .
H30C H 0.723714 0.454327 0.281025 0.207 Uiso 1 1 calc R U . . .
C34 C 0.3442(6) 0.4124(6) 0.3641(3) 0.128(2) Uani 1 1 d . . . . .
H34A H 0.345550 0.326518 0.359979 0.192 Uiso 1 1 calc R U . . .
H34B H 0.433427 0.467629 0.351774 0.192 Uiso 1 1 calc R U . . .
H34C H 0.265783 0.410787 0.327030 0.192 Uiso 1 1 calc R U . . .
C33 C 0.3264(6) 0.4594(7) 0.4421(4) 0.139(2) Uani 1 1 d . . . . .
C31 C 0.7173(3) 0.7571(2) 1.02639(16) 0.0493(6) Uani 1 1 d . . . . .
N3 N 0.9992(7) 0.4034(6) 0.2986(3) 0.156(2) Uani 1 1 d . . . . .
N4 N 0.8273(3) 0.8057(2) 1.06004(15) 0.0565(6) Uani 1 1 d . . . . .
N5 N 0.3060(8) 0.4942(9) 0.5056(5) 0.218(3) Uani 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 F6 1.5860(18) . ?
P1 F4 1.5868(18) . ?
P1 F5 1.5883(17) . ?
P1 F2 1.5928(16) . ?
P1 F3 1.5944(17) . ?
P1 F1 1.6007(16) . ?
P2 F8' 1.495(12) . ?
P2 F12' 1.501(8) . ?
P2 F9' 1.501(8) . ?
P2 F11 1.540(3) . ?
P2 F10' 1.544(11) . ?
P2 F7' 1.548(9) . ?
P2 F7 1.558(3) . ?
P2 F9 1.572(3) . ?
P2 F12 1.584(3) . ?
P2 F10 1.596(3) . ?
P2 F8 1.625(3) . ?
P2 F11' 1.636(10) . ?
N1 C5 1.338(3) . ?
N1 C1 1.339(3) . ?
N1 C28 1.498(3) 2_566 ?
N2 C20 1.340(3) . ?
N2 C16 1.342(3) . ?
N2 C21 1.487(3) . ?
C1 C2 1.375(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.387(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.398(3) . ?
C3 C6 1.477(3) . ?
C4 C5 1.366(3) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C15 1.366(4) . ?
C6 C7 1.438(3) . ?
C7 C8 1.407(3) . ?
C7 C12 1.429(3) . ?
C8 C9 1.368(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.374(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.435(3) . ?
C13 C14 1.370(4) . ?
C13 C18 1.477(3) . ?
C14 C15 1.398(4) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.367(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.392(3) . ?
C19 C20 1.368(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.513(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.383(3) . ?
C22 C23 1.387(3) . ?
C23 C24 1.380(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(3) . ?
C25 C28 1.507(3) . ?
C26 C27 1.389(3) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C32 C31 1.441(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C29 N3 1.161(7) . ?
C29 C30 1.411(8) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C34 C33 1.432(9) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C33 N5 1.176(9) . ?
C31 N4 1.130(4) . ?

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
F6 P1 F4 90.96(11) . . ?
F6 P1 F5 179.42(11) . . ?
F4 P1 F5 89.04(11) . . ?
F6 P1 F2 90.13(10) . . ?
F4 P1 F2 89.42(10) . . ?
F5 P1 F2 90.45(10) . . ?
F6 P1 F3 89.63(11) . . ?
F4 P1 F3 179.01(11) . . ?
F5 P1 F3 90.37(10) . . ?
F2 P1 F3 89.79(9) . . ?
F6 P1 F1 90.37(10) . . ?
F4 P1 F1 90.83(10) . . ?
F5 P1 F1 89.05(9) . . ?
F2 P1 F1 179.44(11) . . ?
F3 P1 F1 89.96(10) . . ?
F8' P2 F12' 95.0(9) . . ?
F8' P2 F9' 95.4(7) . . ?
F12' P2 F9' 94.7(8) . . ?
F8' P2 F10' 84.0(7) . . ?
F12' P2 F10' 90.7(8) . . ?
F9' P2 F10' 174.6(8) . . ?
F8' P2 F7' 169.2(7) . . ?
F12' P2 F7' 92.9(8) . . ?
F9' P2 F7' 91.3(6) . . ?
F10' P2 F7' 88.6(6) . . ?
F11 P2 F7 98.0(3) . . ?
F11 P2 F9 92.4(2) . . ?
F7 P2 F9 93.1(2) . . ?
F11 P2 F12 174.2(2) . . ?
F7 P2 F12 87.7(2) . . ?
F9 P2 F12 88.5(2) . . ?
F11 P2 F10 89.1(2) . . ?
F7 P2 F10 89.6(2) . . ?
F9 P2 F10 176.6(2) . . ?
F12 P2 F10 89.7(2) . . ?
F11 P2 F8 86.4(2) . . ?
F7 P2 F8 174.9(3) . . ?
F9 P2 F8 89.3(2) . . ?
F12 P2 F8 87.9(2) . . ?
F10 P2 F8 87.84(18) . . ?
F8' P2 F11' 85.8(8) . . ?
F12' P2 F11' 172.8(8) . . ?
F9' P2 F11' 92.3(8) . . ?
F10' P2 F11' 82.3(7) . . ?
F7' P2 F11' 85.4(8) . . ?
C5 N1 C1 120.8(2) . . ?
C5 N1 C28 119.4(2) . 2_566 ?
C1 N1 C28 119.6(2) . 2_566 ?
C20 N2 C16 120.97(19) . . ?
C20 N2 C21 119.49(19) . . ?
C16 N2 C21 119.49(19) . . ?
N1 C1 C2 120.6(2) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 120.2(2) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C4 117.1(2) . . ?
C2 C3 C6 122.3(2) . . ?
C4 C3 C6 120.3(2) . . ?
C5 C4 C3 120.6(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
N1 C5 C4 120.5(2) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C15 C6 C7 119.9(2) . . ?
C15 C6 C3 117.5(2) . . ?
C7 C6 C3 122.5(2) . . ?
C8 C7 C12 118.9(2) . . ?
C8 C7 C6 122.5(2) . . ?
C12 C7 C6 118.6(2) . . ?
C9 C8 C7 120.9(2) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.4(3) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C10 C11 C12 120.6(2) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C11 C12 C7 118.8(2) . . ?
C11 C12 C13 122.0(2) . . ?
C7 C12 C13 119.1(2) . . ?
C14 C13 C12 119.7(2) . . ?
C14 C13 C18 118.3(2) . . ?
C12 C13 C18 122.0(2) . . ?
C13 C14 C15 121.0(3) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C6 C15 C14 121.4(3) . . ?
C6 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
N2 C16 C17 120.3(2) . . ?
N2 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C19 117.3(2) . . ?
C17 C18 C13 120.8(2) . . ?
C19 C18 C13 121.9(2) . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
N2 C20 C19 120.5(2) . . ?
N2 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
N2 C21 C22 110.11(17) . . ?
N2 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
N2 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
C27 C22 C23 119.5(2) . . ?
C27 C22 C21 120.7(2) . . ?
C23 C22 C21 119.8(2) . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C23 C24 C25 120.5(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C26 C25 C24 119.1(2) . . ?
C26 C25 C28 120.8(2) . . ?
C24 C25 C28 120.0(2) . . ?
C25 C26 C27 120.6(2) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C22 C27 C26 120.0(2) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
N1 C28 C25 108.77(17) 2_566 . ?
N1 C28 H28A 109.9 2_566 . ?
C25 C28 H28A 109.9 . . ?
N1 C28 H28B 109.9 2_566 . ?
C25 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C29 C30 178.7(7) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N5 C33 C34 177.1(7) . . ?
N4 C31 C32 179.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 -3.3(3) . . . . ?
C28 N1 C1 C2 170.9(2) 2_566 . . . ?
N1 C1 C2 C3 -0.8(4) . . . . ?
C1 C2 C3 C4 4.1(4) . . . . ?
C1 C2 C3 C6 -170.2(2) . . . . ?
C2 C3 C4 C5 -3.6(4) . . . . ?
C6 C3 C4 C5 170.8(2) . . . . ?
C1 N1 C5 C4 3.7(4) . . . . ?
C28 N1 C5 C4 -170.4(2) 2_566 . . . ?
C3 C4 C5 N1 -0.2(4) . . . . ?
C2 C3 C6 C15 126.8(3) . . . . ?
C4 C3 C6 C15 -47.3(4) . . . . ?
C2 C3 C6 C7 -49.0(4) . . . . ?
C4 C3 C6 C7 136.9(3) . . . . ?
C15 C6 C7 C8 172.4(3) . . . . ?
C3 C6 C7 C8 -11.8(4) . . . . ?
C15 C6 C7 C12 -4.8(4) . . . . ?
C3 C6 C7 C12 171.0(2) . . . . ?
C12 C7 C8 C9 -0.7(4) . . . . ?
C6 C7 C8 C9 -177.9(3) . . . . ?
C7 C8 C9 C10 0.4(5) . . . . ?
C8 C9 C10 C11 0.4(5) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C7 0.4(4) . . . . ?
C10 C11 C12 C13 177.8(3) . . . . ?
C8 C7 C12 C11 0.3(4) . . . . ?
C6 C7 C12 C11 177.6(2) . . . . ?
C8 C7 C12 C13 -177.1(2) . . . . ?
C6 C7 C12 C13 0.2(4) . . . . ?
C11 C12 C13 C14 -172.8(3) . . . . ?
C7 C12 C13 C14 4.5(4) . . . . ?
C11 C12 C13 C18 9.5(4) . . . . ?
C7 C12 C13 C18 -173.2(2) . . . . ?
C12 C13 C14 C15 -4.8(5) . . . . ?
C18 C13 C14 C15 173.0(3) . . . . ?
C7 C6 C15 C14 4.6(5) . . . . ?
C3 C6 C15 C14 -171.3(3) . . . . ?
C13 C14 C15 C6 0.2(6) . . . . ?
C20 N2 C16 C17 -0.1(4) . . . . ?
C21 N2 C16 C17 177.1(2) . . . . ?
N2 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 C13 -177.8(2) . . . . ?
C14 C13 C18 C17 50.5(4) . . . . ?
C12 C13 C18 C17 -131.7(3) . . . . ?
C14 C13 C18 C19 -126.5(3) . . . . ?
C12 C13 C18 C19 51.3(4) . . . . ?
C17 C18 C19 C20 0.3(4) . . . . ?
C13 C18 C19 C20 177.4(2) . . . . ?
C16 N2 C20 C19 -0.2(4) . . . . ?
C21 N2 C20 C19 -177.4(2) . . . . ?
C18 C19 C20 N2 0.1(4) . . . . ?
C20 N2 C21 C22 87.9(3) . . . . ?
C16 N2 C21 C22 -89.4(2) . . . . ?
N2 C21 C22 C27 91.5(3) . . . . ?
N2 C21 C22 C23 -86.9(3) . . . . ?
C27 C22 C23 C24 -0.9(3) . . . . ?
C21 C22 C23 C24 177.5(2) . . . . ?
C22 C23 C24 C25 0.6(3) . . . . ?
C23 C24 C25 C26 0.1(3) . . . . ?
C23 C24 C25 C28 -177.7(2) . . . . ?
C24 C25 C26 C27 -0.4(4) . . . . ?
C28 C25 C26 C27 177.3(2) . . . . ?
C23 C22 C27 C26 0.6(3) . . . . ?
C21 C22 C27 C26 -177.8(2) . . . . ?
C25 C26 C27 C22 0.1(4) . . . . ?
C26 C25 C28 N1 -95.9(3) . . . 2_566 ?
C24 C25 C28 N1 81.8(3) . . . 2_566 ?

_refine_diff_density_max         0.474
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2194643'
loop_
_audit_author_name
_audit_author_address
JiandaSun
;Fudan University
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 F18.50 N4 P4'
_chemical_formula_weight         1248.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0583 0.0400 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2543 0.3332 '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                   13.051(4)
_cell_length_b                   17.961(10)
_cell_length_c                   16.080(4)
_cell_angle_alpha                90
_cell_angle_beta                 110.553(12)
_cell_angle_gamma                90
_cell_volume                     3530(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1079
_cell_measurement_theta_min      17.58
_cell_measurement_theta_max      56.47

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.175
_exptl_crystal_F_000             1269
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.170
_exptl_absorpt_coefficient_mu    1.121
_shelx_estimated_absorpt_T_min   0.759
_shelx_estimated_absorpt_T_max   0.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.535
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.34138
_diffrn_radiation_type           GaK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24714
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_av_R_equivalents  0.0672
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.332
_diffrn_reflns_theta_max         56.996
_diffrn_reflns_theta_full        53.594
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             7173
_reflns_number_gt                5532
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1311P)²+11.0094P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7173
_refine_ls_number_parameters     498
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1337
_refine_ls_R_factor_gt           0.1199
_refine_ls_wR_factor_ref         0.3351
_refine_ls_wR_factor_gt          0.3273
_refine_ls_goodness_of_fit_ref   1.042
_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
N1 N 0.1816(5) 0.1393(2) 0.7617(3) 0.0640(13) Uani 1 1 d . . . . .
N2 N 0.2374(5) 0.6818(3) 0.2029(4) 0.0705(15) Uani 1 1 d . . . . .
C1 C 0.1298(6) 0.1232(3) 0.6764(4) 0.0691(17) Uani 1 1 d . . . . .
H1 H 0.087050 0.079111 0.660621 0.083 Uiso 1 1 calc R U . . .
C2 C 0.1377(6) 0.1701(3) 0.6102(4) 0.0670(17) Uani 1 1 d . . . . .
H2 H 0.101281 0.157917 0.549449 0.080 Uiso 1 1 calc R U . . .
C3 C 0.1991(5) 0.2351(3) 0.6334(3) 0.0549(13) Uani 1 1 d . . . . .
C4 C 0.2573(6) 0.2476(3) 0.7232(4) 0.0694(17) Uani 1 1 d . . . . .
H4 H 0.304179 0.289600 0.740938 0.083 Uiso 1 1 calc R U . . .
C5 C 0.2472(6) 0.1990(3) 0.7865(4) 0.0716(17) Uani 1 1 d . . . . .
H5 H 0.286704 0.207935 0.847641 0.086 Uiso 1 1 calc R U . . .
C6 C 0.1977(5) 0.2918(3) 0.5646(3) 0.0519(12) Uani 1 1 d . . . . .
C7 C 0.2819(4) 0.3406(3) 0.5779(3) 0.0470(11) Uani 1 1 d . . . . .
H7 H 0.344748 0.336348 0.630223 0.056 Uiso 1 1 calc R U . . .
C8 C 0.2785(4) 0.3972(2) 0.5161(3) 0.0429(10) Uani 1 1 d . . . . .
C9 C 0.3646(5) 0.4496(3) 0.5300(3) 0.0509(12) Uani 1 1 d . . . . .
H9 H 0.428420 0.446036 0.581614 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3566(5) 0.5048(3) 0.4701(3) 0.0528(12) Uani 1 1 d . . . . .
H10 H 0.414168 0.540076 0.481418 0.063 Uiso 1 1 calc R U . . .
C11 C 0.2634(5) 0.5107(2) 0.3908(3) 0.0486(11) Uani 1 1 d . . . . .
C12 C 0.1804(4) 0.4608(3) 0.3773(3) 0.0490(11) Uani 1 1 d . . . . .
H12 H 0.117641 0.465103 0.324925 0.059 Uiso 1 1 calc R U . . .
C13 C 0.1835(4) 0.4029(2) 0.4380(3) 0.0463(11) Uani 1 1 d . . . . .
C14 C 0.0980(5) 0.3517(3) 0.4255(4) 0.0600(13) Uani 1 1 d . . . . .
H14 H 0.034664 0.355141 0.373451 0.072 Uiso 1 1 calc R U . . .
C15 C 0.1034(5) 0.2973(3) 0.4859(4) 0.0567(13) Uani 1 1 d . . . . .
H15 H 0.044654 0.263181 0.475602 0.068 Uiso 1 1 calc R U . . .
C16 C 0.2992(6) 0.6923(3) 0.2873(4) 0.0701(17) Uani 1 1 d . . . . .
H16 H 0.336286 0.738359 0.304677 0.084 Uiso 1 1 calc R U . . .
C17 C 0.3107(6) 0.6386(3) 0.3495(4) 0.0639(15) Uani 1 1 d . . . . .
H17 H 0.355628 0.647335 0.409565 0.077 Uiso 1 1 calc R U . . .
C18 C 0.2558(5) 0.5700(3) 0.3248(3) 0.0497(11) Uani 1 1 d . . . . .
C19 C 0.1954(5) 0.5601(3) 0.2357(3) 0.0600(14) Uani 1 1 d . . . . .
H19 H 0.159444 0.513952 0.215908 0.072 Uiso 1 1 calc R U . . .
C20 C 0.1866(6) 0.6156(4) 0.1758(4) 0.0726(17) Uani 1 1 d . . . . .
H20 H 0.144767 0.607962 0.114788 0.087 Uiso 1 1 calc R U . . .
C21 C 0.2188(7) 0.7450(4) 0.1377(5) 0.094(3) Uani 1 1 d . U . . .
H21A H 0.205046 0.725093 0.077291 0.112 Uiso 1 1 calc R U . . .
H21B H 0.284612 0.777095 0.154115 0.112 Uiso 1 1 calc R U . . .
C22 C 0.1212(7) 0.7899(3) 0.1389(5) 0.077(2) Uani 1 1 d . U . . .
C23 C 0.1365(7) 0.8523(4) 0.1939(6) 0.087(2) Uani 1 1 d . . . . .
H23 H 0.208266 0.869313 0.226691 0.105 Uiso 1 1 calc R U . . .
C24 C 0.0455(7) 0.8896(3) 0.2003(6) 0.084(2) Uani 1 1 d . . . . .
H24 H 0.056953 0.931483 0.238676 0.101 Uiso 1 1 calc R U . . .
C25 C -0.0591(7) 0.8680(3) 0.1534(4) 0.0724(19) Uani 1 1 d . . . . .
C26 C -0.0759(7) 0.8065(4) 0.0956(4) 0.085(2) Uani 1 1 d . . . . .
H26 H -0.147847 0.790837 0.061187 0.101 Uiso 1 1 calc R U . . .
C27 C 0.0151(8) 0.7693(4) 0.0901(5) 0.088(2) Uani 1 1 d . . . . .
H27 H 0.003757 0.727890 0.051054 0.106 Uiso 1 1 calc R U . . .
C28 C -0.1546(6) 0.9042(3) 0.1685(4) 0.0712(18) Uani 1 1 d . . . . .
H28A H -0.218583 0.904805 0.112448 0.085 Uiso 1 1 calc R U . . .
H28B H -0.136266 0.956228 0.188374 0.085 Uiso 1 1 calc R U . . .
P1 P 0.49326(14) 0.59815(9) 0.15619(10) 0.0662(5) Uani 1 1 d D . . . .
F1 F 0.3760(3) 0.6233(2) 0.0920(2) 0.0760(10) Uani 1 1 d . . . . .
F2 F 0.6130(4) 0.5724(3) 0.2218(3) 0.1027(15) Uani 1 1 d . . . . .
F3 F 0.4407(6) 0.5626(5) 0.2218(5) 0.108(3) Uani 0.798(15) 1 d . U P A 1
F4 F 0.5007(5) 0.6728(4) 0.2137(4) 0.091(2) Uani 0.798(15) 1 d . U P A 1
F5 F 0.5508(7) 0.6423(5) 0.1015(6) 0.106(3) Uani 0.798(15) 1 d . U P A 1
F6 F 0.4852(6) 0.5254(4) 0.1045(6) 0.116(4) Uani 0.798(15) 1 d . U P A 1
F3' F 0.446(3) 0.5179(13) 0.162(2) 0.141(15) Uani 0.202(15) 1 d D U P A 2
F4' F 0.469(3) 0.624(2) 0.2371(19) 0.148(15) Uani 0.202(15) 1 d D U P A 2
F5' F 0.543(2) 0.6735(14) 0.144(3) 0.121(15) Uani 0.202(15) 1 d D U P A 2
F6' F 0.515(2) 0.583(3) 0.0652(12) 0.112(12) Uani 0.202(15) 1 d D U P A 2
P2 P 0.0358(4) 0.6206(2) 0.8739(2) 0.0689(12) Uani 0.687(13) 1 d . U P B 1
F7 F 0.0442(8) 0.7059(4) 0.8880(6) 0.108(3) Uani 0.687(13) 1 d . U P B 1
F8 F 0.0247(12) 0.5363(7) 0.8571(10) 0.131(5) Uani 0.687(13) 1 d . U P B 1
F9 F -0.0916(7) 0.6296(4) 0.8063(5) 0.099(3) Uani 0.687(13) 1 d . U P B 1
F10 F 0.1553(8) 0.6156(6) 0.9424(6) 0.120(3) Uani 0.687(13) 1 d . U P B 1
F11 F 0.0777(9) 0.6260(7) 0.7987(6) 0.133(4) Uani 0.687(13) 1 d . U P B 1
F12 F -0.0025(11) 0.6088(6) 0.9576(6) 0.131(4) Uani 0.687(13) 1 d . U P B 1
P2' P -0.0157(11) 0.6362(4) 0.8863(4) 0.067(3) Uani 0.313(13) 1 d D U P B 2
F7' F -0.024(3) 0.7219(9) 0.8975(14) 0.156(10) Uani 0.313(13) 1 d D U P B 2
F8' F -0.008(2) 0.5478(10) 0.885(2) 0.156(15) Uani 0.313(13) 1 d D U P B 2
F9' F -0.138(2) 0.621(3) 0.829(4) 0.30(3) Uani 0.313(13) 1 d D U P B 2
F10' F 0.0995(15) 0.6420(11) 0.9592(12) 0.117(7) Uani 0.313(13) 1 d D U P B 2
F11' F 0.013(4) 0.663(3) 0.803(2) 0.244(19) Uani 0.313(13) 1 d D U P B 2
F12' F -0.066(2) 0.6289(17) 0.9620(18) 0.197(14) Uani 0.313(13) 1 d D U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.330(8) . ?
N1 C5 1.344(8) . ?
N1 C28 1.507(6) 3_566 ?
N2 C16 1.327(8) . ?
N2 C20 1.356(8) . ?
N2 C21 1.505(7) . ?
C1 C2 1.390(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.391(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(8) . ?
C3 C6 1.499(7) . ?
C4 C5 1.381(7) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.362(7) . ?
C6 C15 1.426(8) . ?
C7 C8 1.411(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.422(7) . ?
C8 C13 1.426(7) . ?
C9 C10 1.360(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.363(7) . ?
C11 C18 1.481(6) . ?
C12 C13 1.416(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.405(7) . ?
C14 C15 1.362(7) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C17 1.359(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.412(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.384(7) . ?
C19 C20 1.364(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.514(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C27 1.381(11) . ?
C22 C23 1.398(10) . ?
C23 C24 1.398(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.365(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(10) . ?
C25 C28 1.499(9) . ?
C26 C27 1.394(10) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
P1 F4' 1.516(17) . ?
P1 F6 1.532(6) . ?
P1 F5' 1.543(16) . ?
P1 F5 1.558(7) . ?
P1 F3 1.581(6) . ?
P1 F1 1.582(4) . ?
P1 F3' 1.584(17) . ?
P1 F6' 1.607(15) . ?
P1 F4 1.612(6) . ?
P1 F2 1.616(4) . ?
P2 F11 1.495(11) . ?
P2 F8 1.535(13) . ?
P2 F7 1.547(8) . ?
P2 F10 1.565(9) . ?
P2 F12 1.606(10) . ?
P2 F9 1.644(8) . ?
P2' F10' 1.552(14) . ?
P2' F7' 1.559(15) . ?
P2' F9' 1.56(2) . ?
P2' F11' 1.581(18) . ?
P2' F12' 1.580(17) . ?
P2' F8' 1.591(17) . ?

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
C1 N1 C5 121.3(5) . . ?
C1 N1 C28 119.3(5) . 3_566 ?
C5 N1 C28 119.0(5) . 3_566 ?
C16 N2 C20 120.4(5) . . ?
C16 N2 C21 119.8(6) . . ?
C20 N2 C21 119.7(6) . . ?
N1 C1 C2 120.7(5) . . ?
N1 C1 H1 119.7 . . ?
C2 C1 H1 119.7 . . ?
C1 C2 C3 119.6(5) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 117.8(5) . . ?
C2 C3 C6 121.0(5) . . ?
C4 C3 C6 121.1(5) . . ?
C5 C4 C3 120.2(6) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
N1 C5 C4 120.1(6) . . ?
N1 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C7 C6 C15 119.4(4) . . ?
C7 C6 C3 121.4(5) . . ?
C15 C6 C3 119.0(5) . . ?
C6 C7 C8 121.9(5) . . ?
C6 C7 H7 119.0 . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C9 122.6(5) . . ?
C7 C8 C13 118.4(4) . . ?
C9 C8 C13 119.0(4) . . ?
C10 C9 C8 120.8(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 121.1(5) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.3(4) . . ?
C12 C11 C18 120.6(5) . . ?
C10 C11 C18 121.1(4) . . ?
C11 C12 C13 123.0(5) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 123.6(5) . . ?
C14 C13 C8 118.7(4) . . ?
C12 C13 C8 117.8(4) . . ?
C15 C14 C13 121.9(5) . . ?
C15 C14 H14 119.1 . . ?
C13 C14 H14 119.1 . . ?
C14 C15 C6 119.7(5) . . ?
C14 C15 H15 120.2 . . ?
C6 C15 H15 120.2 . . ?
N2 C16 C17 121.6(6) . . ?
N2 C16 H16 119.2 . . ?
C17 C16 H16 119.2 . . ?
C16 C17 C18 119.9(6) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C19 C18 C17 116.9(5) . . ?
C19 C18 C11 121.4(4) . . ?
C17 C18 C11 121.8(5) . . ?
C20 C19 C18 120.9(6) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
N2 C20 C19 120.3(6) . . ?
N2 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N2 C21 C22 108.9(5) . . ?
N2 C21 H21A 109.9 . . ?
C22 C21 H21A 109.9 . . ?
N2 C21 H21B 109.9 . . ?
C22 C21 H21B 109.9 . . ?
H21A C21 H21B 108.3 . . ?
C27 C22 C23 117.8(7) . . ?
C27 C22 C21 122.0(7) . . ?
C23 C22 C21 120.1(8) . . ?
C22 C23 C24 119.7(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 122.2(7) . . ?
C25 C24 H24 118.9 . . ?
C23 C24 H24 118.9 . . ?
C24 C25 C26 118.8(6) . . ?
C24 C25 C28 121.0(6) . . ?
C26 C25 C28 120.0(7) . . ?
C27 C26 C25 118.7(8) . . ?
C27 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C22 C27 C26 122.8(8) . . ?
C22 C27 H27 118.6 . . ?
C26 C27 H27 118.6 . . ?
C25 C28 N1 108.7(5) . 3_566 ?
C25 C28 H28A 110.0 . . ?
N1 C28 H28A 109.9 3_566 . ?
C25 C28 H28B 110.0 . . ?
N1 C28 H28B 110.0 3_566 . ?
H28A C28 H28B 108.3 . . ?
F4' P1 F5' 93.8(15) . . ?
F6 P1 F5 94.7(5) . . ?
F6 P1 F3 93.1(5) . . ?
F5 P1 F3 171.8(5) . . ?
F4' P1 F1 91.5(16) . . ?
F6 P1 F1 91.4(3) . . ?
F5' P1 F1 91.4(10) . . ?
F5 P1 F1 91.9(3) . . ?
F3 P1 F1 90.2(3) . . ?
F4' P1 F3' 91.2(15) . . ?
F5' P1 F3' 175(2) . . ?
F1 P1 F3' 89.5(12) . . ?
F4' P1 F6' 172(2) . . ?
F5' P1 F6' 80(2) . . ?
F1 P1 F6' 83.8(10) . . ?
F3' P1 F6' 95(2) . . ?
F6 P1 F4 177.7(5) . . ?
F5 P1 F4 87.5(4) . . ?
F3 P1 F4 84.6(4) . . ?
F1 P1 F4 89.2(3) . . ?
F4' P1 F2 88.5(16) . . ?
F6 P1 F2 88.7(3) . . ?
F5' P1 F2 88.6(10) . . ?
F5 P1 F2 88.1(4) . . ?
F3 P1 F2 89.8(3) . . ?
F1 P1 F2 180.0(3) . . ?
F3' P1 F2 90.5(12) . . ?
F6' P1 F2 96.2(10) . . ?
F4 P1 F2 90.8(3) . . ?
F11 P2 F8 87.7(8) . . ?
F11 P2 F7 91.5(6) . . ?
F8 P2 F7 178.2(7) . . ?
F11 P2 F10 90.9(6) . . ?
F8 P2 F10 94.4(6) . . ?
F7 P2 F10 87.3(5) . . ?
F11 P2 F12 175.1(7) . . ?
F8 P2 F12 88.9(7) . . ?
F7 P2 F12 92.0(6) . . ?
F10 P2 F12 85.9(6) . . ?
F11 P2 F9 91.8(6) . . ?
F8 P2 F9 88.3(6) . . ?
F7 P2 F9 90.1(5) . . ?
F10 P2 F9 176.3(6) . . ?
F12 P2 F9 91.6(6) . . ?
F10' P2' F7' 86.2(11) . . ?
F10' P2' F9' 167(3) . . ?
F7' P2' F9' 98(2) . . ?
F10' P2' F11' 100(2) . . ?
F7' P2' F11' 81(2) . . ?
F9' P2' F11' 93(3) . . ?
F10' P2' F12' 88.8(12) . . ?
F7' P2' F12' 85.9(12) . . ?
F9' P2' F12' 80(3) . . ?
F11' P2' F12' 164(2) . . ?
F10' P2' F8' 91.6(14) . . ?
F7' P2' F8' 174.2(16) . . ?
F9' P2' F8' 83(2) . . ?
F11' P2' F8' 105(2) . . ?
F12' P2' F8' 88.8(13) . . ?

_refine_diff_density_max         0.495
_refine_diff_density_min         -0.377
_refine_diff_density_rms         0.076



####################################################################### 
# 
# 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2194648'
loop_
_audit_author_name
_audit_author_address
JiandaSun
;Fudan University
China
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2023-02-06 downloaded from the CCDC.
;
_audit_creation_date             2022-08-01
_audit_creation_method           
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C56 H44 N4, C5 H9 N O, 3.25(Cl), Cl0.47 O0.28, Cl0.28 O0.72, 11(O)'
_chemical_formula_sum            'C61 H77 Cl4 N5 O13'
_chemical_formula_weight         1230.07
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3294 0.5404 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   10.8172(5)
_cell_length_b                   17.9640(7)
_cell_length_c                   18.8642(8)
_cell_angle_alpha                69.309(2)
_cell_angle_beta                 85.526(2)
_cell_angle_gamma                72.745(2)
_cell_volume                     3273.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9944
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.31
_cell_measurement_theta_min      3.72
_shelx_estimated_absorpt_T_max   0.786
_shelx_estimated_absorpt_T_min   0.654
_exptl_absorpt_coefficient_mu    1.404
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.5573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1467 before and 0.0650 after correction.
The Ratio of minimum to maximum transmission is 0.7415.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.248
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0512
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57588
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         58.499
_diffrn_reflns_theta_min         3.752
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11063
_reflns_number_total             14038
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.585
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.118
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.572
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     804
_refine_ls_number_reflns         14038
_refine_ls_number_restraints     79
_refine_ls_R_factor_all          0.1242
_refine_ls_R_factor_gt           0.1083
_refine_ls_restrained_S_all      1.576
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3465
_refine_ls_wR_factor_ref         0.3685
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C59-C60
 1.52 with sigma of 0.03
3. Uiso/Uaniso restraints and constraints
Uanis(Cl2) \\sim Ueq, Uanis(Cl3) \\sim Ueq, Uanis(Cl3') \\sim Ueq, Uanis(Cl4)
\\sim Ueq, Uanis(Cl5) \\sim Ueq, Uanis(O14) \\sim Ueq, Uanis(Cl6) \\sim Ueq,
Uanis(O4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O11) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O5') \\sim Ueq: with sigma of 0.003 and sigma for
terminal atoms of 0.006
Uanis(O9') \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
4. Others
 Sof(Cl3')=1-FVAR(1)
 Sof(Cl3)=FVAR(1)
 Fixed Sof: Cl2(0.75) Cl4(0.5) Cl5(0.47) O14(0.28) Cl6(0.28) O4(0.72) O5(0.65)
 O5'(0.35) O9(0.5) O9'(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C28(H28A,H28B), C49(H49A,H49B), C56(H56A,H56B), C58(H58A,
 H58B), C59(H59A,H59B), C60(H60A,H60B)
5.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C23(H23), C24(H24), C26(H26),
  C27(H27), C29(H29), C30(H30), C32(H32), C33(H33), C36(H36), C37(H37),
 C38(H38), C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47), C48(H48),
  C51(H51), C52(H52), C54(H54), C55(H55)
5.c Idealised Me refined as rotating group:
 C61(H61A,H61B,H61C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N -0.0334(2) 0.82962(15) 0.17219(13) 0.0282(5) Uani 1 1 d . . . . .
N2 N 0.1950(3) 0.45045(15) 0.80952(13) 0.0301(6) Uani 1 1 d . . . . .
N3 N 0.5782(3) 0.67533(15) 0.82856(13) 0.0301(6) Uani 1 1 d . . . . .
N4 N 0.3519(3) 1.04910(15) 0.18613(14) 0.0300(6) Uani 1 1 d . . . . .
C1 C -0.1014(3) 0.86174(19) 0.22256(17) 0.0331(7) Uani 1 1 d . . . . .
H1 H -0.144732 0.919581 0.207105 0.040 Uiso 1 1 calc R U . . .
C2 C -0.1090(3) 0.81194(19) 0.29600(17) 0.0323(7) Uani 1 1 d . . . . .
H2 H -0.157977 0.835330 0.331000 0.039 Uiso 1 1 calc R U . . .
C3 C -0.0445(3) 0.72629(18) 0.31981(16) 0.0290(6) Uani 1 1 d . . . . .
C4 C 0.0209(3) 0.69491(19) 0.26617(17) 0.0333(7) Uani 1 1 d . . . . .
H4 H 0.062009 0.636946 0.279606 0.040 Uiso 1 1 calc R U . . .
C5 C 0.0270(3) 0.74778(19) 0.19252(17) 0.0329(7) Uani 1 1 d . . . . .
H5 H 0.074359 0.725928 0.156175 0.039 Uiso 1 1 calc R U . . .
C6 C -0.0518(3) 0.67416(17) 0.40055(16) 0.0275(6) Uani 1 1 d . . . . .
C7 C 0.0627(3) 0.62058(17) 0.44520(16) 0.0267(6) Uani 1 1 d . . . . .
C8 C 0.1885(3) 0.6085(2) 0.41530(17) 0.0329(7) Uani 1 1 d . . . . .
H8 H 0.199141 0.637089 0.363236 0.039 Uiso 1 1 calc R U . . .
C9 C 0.2946(3) 0.5565(2) 0.46008(19) 0.0378(7) Uani 1 1 d . . . . .
H9 H 0.377257 0.546367 0.438203 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2827(3) 0.5178(2) 0.53806(18) 0.0351(7) Uani 1 1 d . . . . .
H10 H 0.357865 0.482880 0.568648 0.042 Uiso 1 1 calc R U . . .
C11 C 0.1638(3) 0.52980(18) 0.57091(16) 0.0283(6) Uani 1 1 d . . . . .
C12 C 0.0492(3) 0.57887(16) 0.52447(15) 0.0254(6) Uani 1 1 d . . . . .
C13 C -0.0765(3) 0.58522(19) 0.55469(16) 0.0296(6) Uani 1 1 d . . . . .
H13 H -0.086226 0.555000 0.606448 0.036 Uiso 1 1 calc R U . . .
C14 C -0.1830(3) 0.6346(2) 0.50944(17) 0.0326(7) Uani 1 1 d . . . . .
H14 H -0.266745 0.637579 0.529784 0.039 Uiso 1 1 calc R U . . .
C15 C -0.1709(3) 0.68150(19) 0.43282(16) 0.0309(6) Uani 1 1 d . . . . .
H15 H -0.246056 0.718559 0.403260 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2533(3) 0.39732(19) 0.77444(17) 0.0343(7) Uani 1 1 d . . . . .
H16 H 0.306031 0.343514 0.802955 0.041 Uiso 1 1 calc R U . . .
C17 C 0.2378(3) 0.41965(19) 0.69684(18) 0.0331(7) Uani 1 1 d . . . . .
H17 H 0.278937 0.380950 0.672492 0.040 Uiso 1 1 calc R U . . .
C18 C 0.1621(3) 0.49872(18) 0.65437(17) 0.0295(6) Uani 1 1 d . . . . .
C19 C 0.0971(3) 0.5507(2) 0.69373(18) 0.0367(7) Uani 1 1 d . . . . .
H19 H 0.039900 0.603710 0.667087 0.044 Uiso 1 1 calc R U . . .
C20 C 0.1151(3) 0.5258(2) 0.77121(19) 0.0391(8) Uani 1 1 d . . . . .
H20 H 0.071123 0.561888 0.797575 0.047 Uiso 1 1 calc R U . . .
C21 C 0.2264(3) 0.4290(2) 0.89187(16) 0.0347(7) Uani 1 1 d . . . . .
H21A H 0.268505 0.368600 0.915091 0.042 Uiso 1 1 calc R U . . .
H21B H 0.145616 0.443430 0.918933 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3159(3) 0.47664(18) 0.89918(15) 0.0293(6) Uani 1 1 d . . . . .
C23 C 0.4487(3) 0.44593(19) 0.89134(17) 0.0334(7) Uani 1 1 d . . . . .
H23 H 0.483177 0.394472 0.883285 0.040 Uiso 1 1 calc R U . . .
C24 C 0.5309(3) 0.49177(19) 0.89545(17) 0.0331(7) Uani 1 1 d . . . . .
H24 H 0.621556 0.470926 0.890537 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4817(3) 0.56667(18) 0.90654(15) 0.0290(6) Uani 1 1 d . . . . .
C26 C 0.3494(3) 0.5965(2) 0.91573(18) 0.0362(7) Uani 1 1 d . . . . .
H26 H 0.315211 0.647734 0.924235 0.043 Uiso 1 1 calc R U . . .
C27 C 0.2674(3) 0.5508(2) 0.91239(19) 0.0368(7) Uani 1 1 d . . . . .
H27 H 0.177195 0.570841 0.919252 0.044 Uiso 1 1 calc R U . . .
C28 C 0.5689(3) 0.61784(19) 0.90739(16) 0.0314(6) Uani 1 1 d . . . . .
H28A H 0.533670 0.650421 0.940940 0.038 Uiso 1 1 calc R U . . .
H28B H 0.656099 0.580847 0.927331 0.038 Uiso 1 1 calc R U . . .
C29 C 0.5056(3) 0.75524(19) 0.80630(17) 0.0309(6) Uani 1 1 d . . . . .
H29 H 0.455124 0.776437 0.842169 0.037 Uiso 1 1 calc R U . . .
C30 C 0.5040(3) 0.80657(18) 0.73202(17) 0.0309(6) Uani 1 1 d . . . . .
H30 H 0.452848 0.862999 0.716923 0.037 Uiso 1 1 calc R U . . .
C31 C 0.5780(3) 0.77549(18) 0.67838(16) 0.0303(6) Uani 1 1 d . . . . .
C32 C 0.6541(3) 0.6928(2) 0.70489(18) 0.0358(7) Uani 1 1 d . . . . .
H32 H 0.707047 0.669882 0.670765 0.043 Uiso 1 1 calc R U . . .
C33 C 0.6533(3) 0.6446(2) 0.77904(17) 0.0353(7) Uani 1 1 d . . . . .
H33 H 0.706385 0.588648 0.796104 0.042 Uiso 1 1 calc R U . . .
C34 C 0.5809(3) 0.82668(18) 0.59733(16) 0.0289(6) Uani 1 1 d . . . . .
C35 C 0.4652(3) 0.87595(17) 0.55184(15) 0.0271(6) Uani 1 1 d . . . . .
C36 C 0.3387(3) 0.8821(2) 0.58144(17) 0.0342(7) Uani 1 1 d . . . . .
H36 H 0.328844 0.852528 0.633367 0.041 Uiso 1 1 calc R U . . .
C37 C 0.2312(3) 0.9301(2) 0.53573(18) 0.0379(7) Uani 1 1 d . . . . .
H37 H 0.147674 0.935745 0.556775 0.045 Uiso 1 1 calc R U . . .
C38 C 0.2433(3) 0.9711(2) 0.45804(18) 0.0348(7) Uani 1 1 d . . . . .
H38 H 0.167786 1.004062 0.427093 0.042 Uiso 1 1 calc R U . . .
C39 C 0.3632(3) 0.96409(17) 0.42612(15) 0.0277(6) Uani 1 1 d . . . . .
C40 C 0.4787(3) 0.91863(17) 0.47342(15) 0.0267(6) Uani 1 1 d . . . . .
C41 C 0.6033(3) 0.91761(19) 0.44453(16) 0.0300(6) Uani 1 1 d . . . . .
H41 H 0.611914 0.949479 0.393109 0.036 Uiso 1 1 calc R U . . .
C42 C 0.7120(3) 0.8711(2) 0.48985(18) 0.0336(7) Uani 1 1 d . . . . .
H42 H 0.795283 0.871247 0.469809 0.040 Uiso 1 1 calc R U . . .
C43 C 0.7005(3) 0.8234(2) 0.56571(17) 0.0338(7) Uani 1 1 d . . . . .
H43 H 0.776296 0.788363 0.595648 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4367(3) 0.97582(19) 0.22501(17) 0.0310(6) Uani 1 1 d . . . . .
H44 H 0.489710 0.942451 0.198451 0.037 Uiso 1 1 calc R U . . .
C45 C 0.4472(3) 0.94911(19) 0.30247(17) 0.0313(6) Uani 1 1 d . . . . .
H45 H 0.508550 0.897868 0.329089 0.038 Uiso 1 1 calc R U . . .
C46 C 0.3685(3) 0.99659(18) 0.34270(16) 0.0285(6) Uani 1 1 d . . . . .
C47 C 0.2834(3) 1.07362(19) 0.29978(17) 0.0325(7) Uani 1 1 d . . . . .
H47 H 0.229862 1.108715 0.324639 0.039 Uiso 1 1 calc R U . . .
C48 C 0.2777(3) 1.09789(19) 0.22272(17) 0.0324(7) Uani 1 1 d . . . . .
H48 H 0.220336 1.150096 0.194344 0.039 Uiso 1 1 calc R U . . .
C49 C 0.3302(3) 1.0705(2) 0.10324(16) 0.0317(6) Uani 1 1 d . . . . .
H49A H 0.413185 1.052418 0.079421 0.038 Uiso 1 1 calc R U . . .
H49B H 0.293716 1.131360 0.078570 0.038 Uiso 1 1 calc R U . . .
C50 C 0.2368(3) 1.02641(19) 0.09403(15) 0.0279(6) Uani 1 1 d . . . . .
C51 C 0.2835(3) 0.9506(2) 0.08370(18) 0.0334(7) Uani 1 1 d . . . . .
H51 H 0.373474 0.929130 0.077284 0.040 Uiso 1 1 calc R U . . .
C52 C 0.1984(3) 0.9055(2) 0.08267(19) 0.0340(7) Uani 1 1 d . . . . .
H52 H 0.230908 0.853143 0.076161 0.041 Uiso 1 1 calc R U . . .
C53 C 0.0659(3) 0.93737(18) 0.09121(15) 0.0267(6) Uani 1 1 d . . . . .
C54 C 0.0202(3) 1.01485(19) 0.09871(17) 0.0318(7) Uani 1 1 d . . . . .
H54 H -0.070091 1.037722 0.102968 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1043(3) 1.05935(18) 0.10009(17) 0.0324(7) Uani 1 1 d . . . . .
H55 H 0.071507 1.112424 0.105167 0.039 Uiso 1 1 calc R U . . .
C56 C -0.0239(3) 0.8863(2) 0.09302(16) 0.0310(6) Uani 1 1 d . . . . .
H56A H -0.110957 0.923807 0.073403 0.037 Uiso 1 1 calc R U . . .
H56B H 0.009118 0.852985 0.059853 0.037 Uiso 1 1 calc R U . . .
C57 C 0.7269(6) 0.2772(4) 0.4583(4) 0.0733(14) Uani 1 1 d . . . . .
C58 C 0.5810(6) 0.3179(3) 0.4578(4) 0.0807(17) Uani 1 1 d . . . . .
H58A H 0.560741 0.379197 0.440590 0.097 Uiso 1 1 calc R U . . .
H58B H 0.533885 0.302884 0.424512 0.097 Uiso 1 1 calc R U . . .
C59 C 0.5475(7) 0.2838(4) 0.5376(5) 0.115(3) Uani 1 1 d D . . . .
H59A H 0.490800 0.248069 0.542589 0.138 Uiso 1 1 calc R U . . .
H59B H 0.500787 0.329523 0.556124 0.138 Uiso 1 1 calc R U . . .
C60 C 0.6802(6) 0.2302(3) 0.5865(4) 0.0784(16) Uani 1 1 d D . . . .
H60A H 0.697874 0.256365 0.621373 0.094 Uiso 1 1 calc R U . . .
H60B H 0.679246 0.172527 0.615862 0.094 Uiso 1 1 calc R U . . .
C61 C 0.9075(6) 0.1890(4) 0.5443(4) 0.0821(16) Uani 1 1 d . . . . .
H61A H 0.923734 0.131944 0.545541 0.123 Uiso 1 1 calc R U . . .
H61B H 0.928633 0.188124 0.594267 0.123 Uiso 1 1 calc R U . . .
H61C H 0.961517 0.216741 0.506245 0.123 Uiso 1 1 calc R U . . .
N5 N 0.7739(6) 0.2333(4) 0.5253(4) 0.0980(17) Uani 1 1 d . . . . .
O1 O 0.7907(4) 0.2854(3) 0.4035(3) 0.0842(11) Uani 1 1 d . . . . .
Cl1 Cl 0.65323(8) 0.88282(6) 0.10287(5) 0.0427(3) Uani 1 1 d . . . . .
Cl2 Cl 0.86409(15) 0.26839(11) -0.01014(10) 0.0692(4) Uani 0.75 1 d . U P . .
Cl3 Cl 0.4022(17) 0.6864(11) 0.2528(9) 0.087(3) Uani 0.41(4) 1 d . U P . .
Cl3' Cl 0.3768(13) 0.7066(11) 0.2477(4) 0.102(2) Uani 0.59(4) 1 d . U P . .
Cl4 Cl 0.6033(3) 0.77451(16) 0.27905(16) 0.0773(7) Uani 0.5 1 d . U P . .
Cl5 Cl 0.9682(4) 0.0482(3) 0.3033(2) 0.0833(9) Uani 0.47 1 d . U P . .
O14 O 0.9041(18) 0.0869(13) 0.2820(11) 0.102(6) Uani 0.28 1 d . U P . .
Cl6 Cl 0.8945(4) 0.4058(3) 0.8877(3) 0.0473(9) Uani 0.28 1 d . U P . .
O4 O 0.8736(7) 0.4394(4) 0.8624(4) 0.076(2) Uani 0.72 1 d . U P . .
O2 O 0.6092(3) 0.21377(17) 0.03522(15) 0.0523(7) Uani 1 1 d . . . . .
O3 O 0.5163(3) 0.75353(15) 0.09782(16) 0.0487(6) Uani 1 1 d . . . . .
O5 O 0.7114(6) 0.0123(4) 0.2837(3) 0.0380(13) Uani 0.65 1 d . U P . .
O5' O 0.7423(11) 0.0262(8) 0.2679(7) 0.043(3) Uani 0.35 1 d . U P . .
O6 O 0.6705(3) 0.04863(19) 0.12669(17) 0.0591(8) Uani 1 1 d . . . . .
O7 O 0.7964(4) 0.4974(2) 0.7166(2) 0.0733(10) Uani 1 1 d . . . . .
O8 O 0.1584(4) 0.2537(2) 0.9622(3) 0.0858(12) Uani 1 1 d . . . . .
O9 O 0.9359(7) 0.7043(3) 0.7997(3) 0.0490(16) Uani 0.5 1 d . U P . .
O9' O 0.9234(5) 0.7156(3) 0.7617(4) 0.0405(12) Uani 0.5 1 d . U P . .
O11 O 0.0059(4) 0.1838(5) 0.3550(3) 0.144(3) Uani 1 1 d . U . . .
O12 O 0.4531(5) 0.5042(4) 0.3076(3) 0.127(2) Uani 1 1 d . . . . .
O13 O 0.7956(7) 0.7062(3) 0.9153(3) 0.136(2) Uani 1 1 d . . . . .
O10 O -0.0829(4) 0.5483(4) 0.9294(3) 0.1060(16) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1 C1 1.343(4) . ?
N1 C5 1.344(4) . ?
N1 C56 1.497(3) . ?
N2 C16 1.331(4) . ?
N2 C20 1.346(4) . ?
N2 C21 1.503(4) . ?
N3 C28 1.497(3) . ?
N3 C29 1.345(4) . ?
N3 C33 1.348(4) . ?
N4 C44 1.349(4) . ?
N4 C48 1.347(4) . ?
N4 C49 1.492(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.370(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.407(4) . ?
C3 C4 1.378(5) . ?
C3 C6 1.490(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.388(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.432(4) . ?
C6 C15 1.372(4) . ?
C7 C8 1.418(4) . ?
C7 C12 1.435(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.402(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.375(5) . ?
C11 C12 1.434(4) . ?
C11 C18 1.473(4) . ?
C12 C13 1.421(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.362(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.411(4) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 C19 1.392(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.380(4) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.511(4) . ?
C22 C23 1.395(5) . ?
C22 C27 1.383(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.402(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C25 C26 1.392(5) . ?
C25 C28 1.504(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(5) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29 0.9500 . ?
C29 C30 1.377(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.409(4) . ?
C31 C32 1.395(4) . ?
C31 C34 1.483(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.361(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.435(4) . ?
C34 C43 1.375(5) . ?
C35 C36 1.425(4) . ?
C35 C40 1.424(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.369(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.404(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.377(5) . ?
C39 C40 1.441(4) . ?
C39 C46 1.475(4) . ?
C40 C41 1.411(4) . ?
C41 H41 0.9500 . ?
C41 C42 1.372(5) . ?
C42 H42 0.9500 . ?
C42 C43 1.402(4) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C44 C45 1.370(4) . ?
C45 H45 0.9500 . ?
C45 C46 1.398(5) . ?
C46 C47 1.409(4) . ?
C47 H47 0.9500 . ?
C47 C48 1.363(4) . ?
C48 H48 0.9500 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.510(4) . ?
C50 C51 1.382(4) . ?
C50 C55 1.392(4) . ?
C51 H51 0.9500 . ?
C51 C52 1.400(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.396(4) . ?
C53 C54 1.386(4) . ?
C53 C56 1.513(4) . ?
C54 H54 0.9500 . ?
C54 C55 1.385(5) . ?
C55 H55 0.9500 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.529(9) . ?
C57 N5 1.280(9) . ?
C57 O1 1.187(7) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C59 1.472(10) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.612(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 N5 1.473(9) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 N5 1.430(8) . ?
Cl5 O14 0.828(18) . ?
Cl6 O4 0.614(5) . ?
O9 O9' 0.685(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 N1 C5 120.7(2) . . ?
C1 N1 C56 119.2(2) . . ?
C5 N1 C56 120.1(3) . . ?
C16 N2 C20 121.1(3) . . ?
C16 N2 C21 119.7(3) . . ?
C20 N2 C21 119.1(3) . . ?
C29 N3 C28 120.1(3) . . ?
C29 N3 C33 120.6(3) . . ?
C33 N3 C28 119.1(3) . . ?
C44 N4 C49 118.8(3) . . ?
C48 N4 C44 120.5(3) . . ?
C48 N4 C49 120.2(3) . . ?
N1 C1 H1 119.7 . . ?
N1 C1 C2 120.7(3) . . ?
C2 C1 H1 119.7 . . ?
C1 C2 H2 119.9 . . ?
C1 C2 C3 120.3(3) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 C6 119.0(3) . . ?
C4 C3 C2 117.6(3) . . ?
C4 C3 C6 123.4(3) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 120.6(3) . . ?
N1 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C3 121.4(3) . . ?
C15 C6 C3 118.4(3) . . ?
C15 C6 C7 120.1(3) . . ?
C6 C7 C12 118.2(3) . . ?
C8 C7 C6 123.2(3) . . ?
C8 C7 C12 118.6(3) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 C7 121.1(3) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.6(3) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 120.9(3) . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.8(3) . . ?
C10 C11 C18 117.3(3) . . ?
C12 C11 C18 122.5(3) . . ?
C11 C12 C7 118.8(3) . . ?
C13 C12 C7 119.6(3) . . ?
C13 C12 C11 121.6(3) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0(3) . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 119.5 . . ?
C13 C14 C15 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C6 C15 C14 120.7(3) . . ?
C6 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
N2 C16 H16 119.7 . . ?
N2 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C16 C17 C18 120.1(3) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 C11 121.2(3) . . ?
C19 C18 C11 121.0(3) . . ?
C19 C18 C17 117.3(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(3) . . ?
C20 C19 H19 119.8 . . ?
N2 C20 C19 120.2(3) . . ?
N2 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
N2 C21 H21A 109.8 . . ?
N2 C21 H21B 109.8 . . ?
N2 C21 C22 109.6(2) . . ?
H21A C21 H21B 108.2 . . ?
C22 C21 H21A 109.8 . . ?
C22 C21 H21B 109.8 . . ?
C23 C22 C21 119.5(3) . . ?
C27 C22 C21 120.8(3) . . ?
C27 C22 C23 119.7(3) . . ?
C22 C23 H23 120.3 . . ?
C22 C23 C24 119.3(3) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 119.7 . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.7 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 C28 120.8(3) . . ?
C26 C25 C28 119.3(3) . . ?
C25 C26 H26 120.2 . . ?
C25 C26 C27 119.6(3) . . ?
C27 C26 H26 120.2 . . ?
C22 C27 C26 120.7(3) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
N3 C28 C25 109.5(2) . . ?
N3 C28 H28A 109.8 . . ?
N3 C28 H28B 109.8 . . ?
C25 C28 H28A 109.8 . . ?
C25 C28 H28B 109.8 . . ?
H28A C28 H28B 108.2 . . ?
N3 C29 H29 119.7 . . ?
N3 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.0 . . ?
C29 C30 C31 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C34 123.3(3) . . ?
C32 C31 C30 117.0(3) . . ?
C32 C31 C34 119.7(3) . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.8(3) . . ?
C33 C32 H32 119.6 . . ?
N3 C33 C32 120.9(3) . . ?
N3 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
C35 C34 C31 122.5(3) . . ?
C43 C34 C31 117.2(3) . . ?
C43 C34 C35 120.3(3) . . ?
C36 C35 C34 122.8(3) . . ?
C40 C35 C34 118.0(3) . . ?
C40 C35 C36 119.2(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.6(3) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.9(3) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 C40 120.0(3) . . ?
C38 C39 C46 118.0(3) . . ?
C40 C39 C46 121.7(3) . . ?
C35 C40 C39 118.5(3) . . ?
C41 C40 C35 119.7(3) . . ?
C41 C40 C39 121.8(3) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.7(3) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 119.9 . . ?
C41 C42 C43 120.2(3) . . ?
C43 C42 H42 119.9 . . ?
C34 C43 C42 120.9(3) . . ?
C34 C43 H43 119.6 . . ?
C42 C43 H43 119.6 . . ?
N4 C44 H44 119.7 . . ?
N4 C44 C45 120.6(3) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.7 . . ?
C44 C45 C46 120.6(3) . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C39 121.8(3) . . ?
C45 C46 C47 117.0(3) . . ?
C47 C46 C39 120.9(3) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 C46 120.2(3) . . ?
C48 C47 H47 119.9 . . ?
N4 C48 C47 121.1(3) . . ?
N4 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
N4 C49 H49A 110.2 . . ?
N4 C49 H49B 110.2 . . ?
N4 C49 C50 107.7(2) . . ?
H49A C49 H49B 108.5 . . ?
C50 C49 H49A 110.2 . . ?
C50 C49 H49B 110.2 . . ?
C51 C50 C49 119.8(3) . . ?
C51 C50 C55 119.7(3) . . ?
C55 C50 C49 120.3(3) . . ?
C50 C51 H51 120.0 . . ?
C50 C51 C52 120.1(3) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 119.9 . . ?
C53 C52 C51 120.1(3) . . ?
C53 C52 H52 119.9 . . ?
C52 C53 C56 119.4(3) . . ?
C54 C53 C52 119.0(3) . . ?
C54 C53 C56 121.6(3) . . ?
C53 C54 H54 119.5 . . ?
C55 C54 C53 120.9(3) . . ?
C55 C54 H54 119.5 . . ?
C50 C55 H55 120.0 . . ?
C54 C55 C50 120.0(3) . . ?
C54 C55 H55 120.0 . . ?
N1 C56 C53 110.6(2) . . ?
N1 C56 H56A 109.5 . . ?
N1 C56 H56B 109.5 . . ?
C53 C56 H56A 109.5 . . ?
C53 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
N5 C57 C58 112.2(6) . . ?
O1 C57 C58 124.7(7) . . ?
O1 C57 N5 123.1(7) . . ?
C57 C58 H58A 111.1 . . ?
C57 C58 H58B 111.1 . . ?
H58A C58 H58B 109.0 . . ?
C59 C58 C57 103.5(5) . . ?
C59 C58 H58A 111.1 . . ?
C59 C58 H58B 111.1 . . ?
C58 C59 H59A 110.1 . . ?
C58 C59 H59B 110.1 . . ?
C58 C59 C60 108.0(5) . . ?
H59A C59 H59B 108.4 . . ?
C60 C59 H59A 110.1 . . ?
C60 C59 H59B 110.1 . . ?
C59 C60 H60A 111.7 . . ?
C59 C60 H60B 111.7 . . ?
H60A C60 H60B 109.5 . . ?
N5 C60 C59 100.3(5) . . ?
N5 C60 H60A 111.7 . . ?
N5 C60 H60B 111.7 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N5 C61 H61A 109.5 . . ?
N5 C61 H61B 109.5 . . ?
N5 C61 H61C 109.5 . . ?
C57 N5 C60 115.7(6) . . ?
C57 N5 C61 125.4(7) . . ?
C61 N5 C60 119.0(6) . . ?

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
N1 C1 C2 C3 0.5(5) . . . . ?
N2 C16 C17 C18 0.8(5) . . . . ?
N2 C21 C22 C23 -83.1(3) . . . . ?
N2 C21 C22 C27 95.9(3) . . . . ?
N3 C29 C30 C31 0.4(5) . . . . ?
N4 C44 C45 C46 1.2(5) . . . . ?
N4 C49 C50 C51 -95.8(3) . . . . ?
N4 C49 C50 C55 80.7(3) . . . . ?
C1 N1 C5 C4 -0.4(5) . . . . ?
C1 N1 C56 C53 73.5(3) . . . . ?
C1 C2 C3 C4 -2.5(5) . . . . ?
C1 C2 C3 C6 178.4(3) . . . . ?
C2 C3 C4 C5 3.1(5) . . . . ?
C2 C3 C6 C7 -128.1(3) . . . . ?
C2 C3 C6 C15 48.7(4) . . . . ?
C3 C4 C5 N1 -1.7(5) . . . . ?
C3 C6 C7 C8 -4.7(4) . . . . ?
C3 C6 C7 C12 173.6(2) . . . . ?
C3 C6 C15 C14 -178.9(3) . . . . ?
C4 C3 C6 C7 52.9(4) . . . . ?
C4 C3 C6 C15 -130.3(3) . . . . ?
C5 N1 C1 C2 1.0(5) . . . . ?
C5 N1 C56 C53 -105.6(3) . . . . ?
C6 C3 C4 C5 -177.9(3) . . . . ?
C6 C7 C8 C9 -179.7(3) . . . . ?
C6 C7 C12 C11 -175.6(3) . . . . ?
C6 C7 C12 C13 6.1(4) . . . . ?
C7 C6 C15 C14 -2.1(5) . . . . ?
C7 C8 C9 C10 -4.3(5) . . . . ?
C7 C12 C13 C14 -3.9(4) . . . . ?
C8 C7 C12 C11 2.9(4) . . . . ?
C8 C7 C12 C13 -175.5(3) . . . . ?
C8 C9 C10 C11 1.6(5) . . . . ?
C9 C10 C11 C12 3.3(5) . . . . ?
C9 C10 C11 C18 -169.9(3) . . . . ?
C10 C11 C12 C7 -5.5(4) . . . . ?
C10 C11 C12 C13 172.9(3) . . . . ?
C10 C11 C18 C17 -45.8(4) . . . . ?
C10 C11 C18 C19 126.4(3) . . . . ?
C11 C12 C13 C14 177.8(3) . . . . ?
C11 C18 C19 C20 -168.2(3) . . . . ?
C12 C7 C8 C9 2.0(5) . . . . ?
C12 C11 C18 C17 141.1(3) . . . . ?
C12 C11 C18 C19 -46.7(4) . . . . ?
C12 C13 C14 C15 -1.4(5) . . . . ?
C13 C14 C15 C6 4.5(5) . . . . ?
C15 C6 C7 C8 178.5(3) . . . . ?
C15 C6 C7 C12 -3.1(4) . . . . ?
C16 N2 C20 C19 -3.0(5) . . . . ?
C16 N2 C21 C22 102.9(3) . . . . ?
C16 C17 C18 C11 168.1(3) . . . . ?
C16 C17 C18 C19 -4.3(5) . . . . ?
C17 C18 C19 C20 4.2(5) . . . . ?
C18 C11 C12 C7 167.4(3) . . . . ?
C18 C11 C12 C13 -14.2(4) . . . . ?
C18 C19 C20 N2 -0.7(6) . . . . ?
C20 N2 C16 C17 2.9(5) . . . . ?
C20 N2 C21 C22 -72.4(4) . . . . ?
C21 N2 C16 C17 -172.3(3) . . . . ?
C21 N2 C20 C19 172.2(3) . . . . ?
C21 C22 C23 C24 177.7(3) . . . . ?
C21 C22 C27 C26 -177.1(3) . . . . ?
C22 C23 C24 C25 -0.5(4) . . . . ?
C23 C22 C27 C26 1.9(5) . . . . ?
C23 C24 C25 C26 1.6(4) . . . . ?
C23 C24 C25 C28 -177.2(3) . . . . ?
C24 C25 C26 C27 -1.0(4) . . . . ?
C24 C25 C28 N3 89.4(3) . . . . ?
C25 C26 C27 C22 -0.7(5) . . . . ?
C26 C25 C28 N3 -89.4(3) . . . . ?
C27 C22 C23 C24 -1.3(4) . . . . ?
C28 N3 C29 C30 -173.7(3) . . . . ?
C28 N3 C33 C32 173.2(3) . . . . ?
C28 C25 C26 C27 177.8(3) . . . . ?
C29 N3 C28 C25 99.1(3) . . . . ?
C29 N3 C33 C32 -2.3(5) . . . . ?
C29 C30 C31 C32 -2.0(5) . . . . ?
C29 C30 C31 C34 179.7(3) . . . . ?
C30 C31 C32 C33 1.5(5) . . . . ?
C30 C31 C34 C35 -50.4(4) . . . . ?
C30 C31 C34 C43 131.6(3) . . . . ?
C31 C32 C33 N3 0.6(5) . . . . ?
C31 C34 C35 C36 2.4(4) . . . . ?
C31 C34 C35 C40 -176.1(3) . . . . ?
C31 C34 C43 C42 -178.7(3) . . . . ?
C32 C31 C34 C35 131.4(3) . . . . ?
C32 C31 C34 C43 -46.6(4) . . . . ?
C33 N3 C28 C25 -76.5(4) . . . . ?
C33 N3 C29 C30 1.8(5) . . . . ?
C34 C31 C32 C33 179.9(3) . . . . ?
C34 C35 C36 C37 179.8(3) . . . . ?
C34 C35 C40 C39 176.2(3) . . . . ?
C34 C35 C40 C41 -5.8(4) . . . . ?
C35 C34 C43 C42 3.2(5) . . . . ?
C35 C36 C37 C38 3.1(5) . . . . ?
C35 C40 C41 C42 4.7(4) . . . . ?
C36 C35 C40 C39 -2.3(4) . . . . ?
C36 C35 C40 C41 175.8(3) . . . . ?
C36 C37 C38 C39 -0.1(5) . . . . ?
C37 C38 C39 C40 -4.0(5) . . . . ?
C37 C38 C39 C46 169.8(3) . . . . ?
C38 C39 C40 C35 5.2(4) . . . . ?
C38 C39 C40 C41 -172.9(3) . . . . ?
C38 C39 C46 C45 -130.1(3) . . . . ?
C38 C39 C46 C47 42.9(4) . . . . ?
C39 C40 C41 C42 -177.3(3) . . . . ?
C39 C46 C47 C48 -171.5(3) . . . . ?
C40 C35 C36 C37 -1.8(5) . . . . ?
C40 C39 C46 C45 43.5(4) . . . . ?
C40 C39 C46 C47 -143.5(3) . . . . ?
C40 C41 C42 C43 0.4(5) . . . . ?
C41 C42 C43 C34 -4.5(5) . . . . ?
C43 C34 C35 C36 -179.7(3) . . . . ?
C43 C34 C35 C40 1.8(4) . . . . ?
C44 N4 C48 C47 -2.0(5) . . . . ?
C44 N4 C49 C50 80.9(3) . . . . ?
C44 C45 C46 C39 170.6(3) . . . . ?
C44 C45 C46 C47 -2.6(4) . . . . ?
C45 C46 C47 C48 1.9(5) . . . . ?
C46 C39 C40 C35 -168.4(3) . . . . ?
C46 C39 C40 C41 13.6(4) . . . . ?
C46 C47 C48 N4 0.4(5) . . . . ?
C48 N4 C44 C45 1.2(5) . . . . ?
C48 N4 C49 C50 -91.9(3) . . . . ?
C49 N4 C44 C45 -171.6(3) . . . . ?
C49 N4 C48 C47 170.7(3) . . . . ?
C49 C50 C51 C52 173.6(3) . . . . ?
C49 C50 C55 C54 -173.9(3) . . . . ?
C50 C51 C52 C53 0.7(5) . . . . ?
C51 C50 C55 C54 2.5(4) . . . . ?
C51 C52 C53 C54 1.6(4) . . . . ?
C51 C52 C53 C56 -177.6(3) . . . . ?
C52 C53 C54 C55 -1.9(4) . . . . ?
C52 C53 C56 N1 87.8(3) . . . . ?
C53 C54 C55 C50 -0.1(4) . . . . ?
C54 C53 C56 N1 -91.4(3) . . . . ?
C55 C50 C51 C52 -2.8(4) . . . . ?
C56 N1 C1 C2 -178.1(3) . . . . ?
C56 N1 C5 C4 178.7(3) . . . . ?
C56 C53 C54 C55 177.3(3) . . . . ?
C57 C58 C59 C60 6.4(6) . . . . ?
C58 C57 N5 C60 0.6(7) . . . . ?
C58 C57 N5 C61 -178.6(5) . . . . ?
C58 C59 C60 N5 -6.1(6) . . . . ?
C59 C60 N5 C57 3.3(7) . . . . ?
C59 C60 N5 C61 -177.4(5) . . . . ?
N5 C57 C58 C59 -4.7(7) . . . . ?
O1 C57 C58 C59 176.0(6) . . . . ?
O1 C57 N5 C60 180.0(5) . . . . ?
O1 C57 N5 C61 0.8(10) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
