# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc28k3pn
_database_code_depnum_ccdc_archive 'CCDC 2101821'
loop_
_audit_author_name
_audit_author_address
'Hui Xu'
;Heilongjiang University
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        SDPACPO
_chemical_name_common            SDPACPO
_chemical_melting_point          ?
_chemical_formula_moiety         'C43 H32 N O P'
_chemical_formula_sum            'C43 H32 N O P'
_chemical_formula_weight         609.67

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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                   8.9584(11)
_cell_length_b                   10.7313(13)
_cell_length_c                   17.5289(19)
_cell_angle_alpha                101.522(4)
_cell_angle_beta                 100.302(4)
_cell_angle_gamma                97.393(4)
_cell_volume                     1600.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9597
_cell_measurement_theta_min      2.061
_cell_measurement_theta_max      26.383

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            Colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_F_000             640
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.122
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.984
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            30253
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.061
_diffrn_reflns_theta_max         26.383
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             6503
_reflns_number_gt                5239
_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       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT+ (Bruker, 1999)'
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'SHELXTL (1998)'
_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)+(0.0557P)²+0.4292P] 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         6573
_refine_ls_number_parameters     415
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0476
_refine_ls_wR_factor_ref         0.1351
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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 0.15402(5) 0.61501(4) -0.33504(2) 0.03970(14) Uani 1 1 d . . . . .
N1 N 0.28445(17) 0.72478(14) 0.02321(7) 0.0406(3) Uani 1 1 d . . . . .
O1 O 0.05955(18) 0.48484(13) -0.36424(8) 0.0591(4) Uani 1 1 d . . . . .
C1 C 0.6420(2) 0.89175(18) 0.15183(10) 0.0443(4) Uani 1 1 d . . . . .
H1 H 0.5807 0.9495 0.1360 0.053 Uiso 1 1 calc R U . . .
C2 C 0.7946(2) 0.9060(2) 0.14435(12) 0.0567(5) Uani 1 1 d . . . . .
H2 H 0.8342 0.9729 0.1233 0.068 Uiso 1 1 calc R U . . .
C3 C 0.8875(2) 0.8225(2) 0.16773(12) 0.0595(5) Uani 1 1 d . . . . .
H3 H 0.9894 0.8320 0.1621 0.071 Uiso 1 1 calc R U . . .
C4AA C 0.0655(2) 0.73721(17) -0.37390(9) 0.0416(4) Uani 1 1 d . . . . .
C4 C 0.8287(2) 0.7249(2) 0.19946(13) 0.0578(5) Uani 1 1 d . . . . .
H4 H 0.8917 0.6691 0.2166 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6766(2) 0.70880(18) 0.20610(12) 0.0475(4) Uani 1 1 d . . . . .
H5 H 0.6377 0.6410 0.2266 0.057 Uiso 1 1 calc R U . . .
C6 C 0.58014(17) 0.79267(15) 0.18252(9) 0.0338(3) Uani 1 1 d . . . . .
C7 C 0.5097(2) 0.84277(19) 0.34051(10) 0.0467(4) Uani 1 1 d . . . . .
H7 H 0.6061 0.8732 0.3323 0.056 Uiso 1 1 calc R U . . .
C8 C 0.4837(3) 0.8595(2) 0.41768(11) 0.0628(6) Uani 1 1 d . . . . .
H8 H 0.5632 0.9011 0.4606 0.075 Uiso 1 1 calc R U . . .
C9 C 0.3423(3) 0.8153(2) 0.43102(11) 0.0602(6) Uani 1 1 d . . . . .
H9 H 0.3260 0.8273 0.4827 0.072 Uiso 1 1 calc R U . . .
C10 C 0.2246(2) 0.7534(2) 0.36787(11) 0.0507(5) Uani 1 1 d . . . . .
H10 H 0.1287 0.7224 0.3765 0.061 Uiso 1 1 calc R U . . .
C11 C 0.25046(19) 0.73738(17) 0.29115(10) 0.0399(4) Uani 1 1 d . . . . .
H11 H 0.1702 0.6962 0.2485 0.048 Uiso 1 1 calc R U . . .
C12 C 0.39238(18) 0.78097(15) 0.27602(9) 0.0325(3) Uani 1 1 d . . . . .
C13 C 0.40900(17) 0.76854(15) 0.18916(8) 0.0304(3) Uani 1 1 d . . . . .
C14 C 0.32220(17) 0.86477(15) 0.15440(9) 0.0317(3) Uani 1 1 d . . . . .
C15 C 0.3022(2) 0.97933(16) 0.20091(10) 0.0401(4) Uani 1 1 d . . . . .
H15 H 0.3359 0.9954 0.2559 0.048 Uiso 1 1 calc R U . . .
C16 C 0.2338(2) 1.07072(17) 0.16859(11) 0.0477(4) Uani 1 1 d . . . . .
H16 H 0.2216 1.1469 0.2012 0.057 Uiso 1 1 calc R U . . .
C17 C 0.1837(2) 1.04683(18) 0.08682(12) 0.0496(4) Uani 1 1 d . . . . .
H17 H 0.1387 1.1079 0.0641 0.060 Uiso 1 1 calc R U . . .
C18 C 0.2002(2) 0.93346(18) 0.03902(11) 0.0455(4) Uani 1 1 d . . . . .
H18 H 0.1654 0.9183 -0.0158 0.055 Uiso 1 1 calc R U . . .
C19 C 0.26823(18) 0.84094(15) 0.07146(9) 0.0345(3) Uani 1 1 d . . . . .
C20 C 0.34297(17) 0.63276(15) 0.13838(8) 0.0315(3) Uani 1 1 d . . . . .
C21 C 0.34629(19) 0.52395(16) 0.16957(10) 0.0389(4) Uani 1 1 d . . . . .
H21 H 0.3709 0.5340 0.2245 0.047 Uiso 1 1 calc R U . . .
C22 C 0.3140(2) 0.40048(17) 0.12120(11) 0.0491(4) Uani 1 1 d . . . . .
H22 H 0.3154 0.3287 0.1434 0.059 Uiso 1 1 calc R U . . .
C23 C 0.2797(3) 0.38587(18) 0.03965(12) 0.0559(5) Uani 1 1 d . . . . .
H23 H 0.2626 0.3038 0.0065 0.067 Uiso 1 1 calc R U . . .
C24 C 0.2707(2) 0.49151(18) 0.00698(10) 0.0509(5) Uani 1 1 d . . . . .
H24 H 0.2462 0.4802 -0.0481 0.061 Uiso 1 1 calc R U . . .
C25 C 0.29798(18) 0.61582(16) 0.05557(9) 0.0359(3) Uani 1 1 d . . . . .
C26 C 0.2487(2) 0.70834(17) -0.06204(9) 0.0393(4) Uani 1 1 d . . . . .
C27 C 0.3620(2) 0.74996(19) -0.09885(10) 0.0480(4) Uani 1 1 d . . . . .
H27 H 0.4576 0.7928 -0.0686 0.058 Uiso 1 1 calc R U . . .
C28 C 0.3339(2) 0.7280(2) -0.18138(10) 0.0495(5) Uani 1 1 d . . . . .
H28 H 0.4112 0.7563 -0.2061 0.059 Uiso 1 1 calc R U . . .
C29 C 0.1038(2) 0.6496(2) -0.10653(10) 0.0504(5) Uani 1 1 d . . . . .
H29 H 0.0255 0.6254 -0.0813 0.060 Uiso 1 1 calc R U . . .
C30 C 0.0763(2) 0.6271(2) -0.18911(10) 0.0481(4) Uani 1 1 d . . . . .
H30 H -0.0204 0.5866 -0.2191 0.058 Uiso 1 1 calc R U . . .
C31 C 0.1921(2) 0.66451(17) -0.22714(9) 0.0393(4) Uani 1 1 d . . . . .
C32 C 0.0478(3) 0.8519(2) -0.32704(12) 0.0597(5) Uani 1 1 d . . . . .
H32 H 0.0858 0.8701 -0.2723 0.072 Uiso 1 1 calc R U . . .
C33 C -0.0254(3) 0.9399(2) -0.36017(14) 0.0697(6) Uani 1 1 d . . . . .
H33 H -0.0364 1.0170 -0.3281 0.084 Uiso 1 1 calc R U . . .
C34 C -0.0825(3) 0.9128(2) -0.44154(14) 0.0629(6) Uani 1 1 d . . . . .
H34 H -0.1327 0.9715 -0.4642 0.076 Uiso 1 1 calc R U . . .
C35 C -0.0652(2) 0.7992(2) -0.48894(12) 0.0596(5) Uani 1 1 d . . . . .
H35 H -0.1032 0.7816 -0.5436 0.072 Uiso 1 1 calc R U . . .
C36 C 0.0079(2) 0.7117(2) -0.45598(10) 0.0507(5) Uani 1 1 d . . . . .
H36 H 0.0191 0.6350 -0.4884 0.061 Uiso 1 1 calc R U . . .
C37 C 0.3399(2) 0.62403(18) -0.36082(9) 0.0433(4) Uani 1 1 d . . . . .
C38 C 0.4259(2) 0.7394(2) -0.36410(11) 0.0570(5) Uani 1 1 d . . . . .
H38 H 0.3855 0.8153 -0.3549 0.068 Uiso 1 1 calc R U . . .
C39 C 0.5705(3) 0.7423(3) -0.38083(14) 0.0797(8) Uani 1 1 d . . . . .
H39 H 0.6274 0.8198 -0.3831 0.096 Uiso 1 1 calc R U . . .
C40 C 0.6306(3) 0.6299(4) -0.39420(15) 0.0928(10) Uani 1 1 d . . . . .
H40 H 0.7289 0.6319 -0.4047 0.111 Uiso 1 1 calc R U . . .
C41 C 0.5459(4) 0.5152(4) -0.39207(16) 0.0908(9) Uani 1 1 d . . . . .
H41 H 0.5867 0.4396 -0.4019 0.109 Uiso 1 1 calc R U . . .
C42 C 0.4001(3) 0.5110(2) -0.37538(13) 0.0650(6) Uani 1 1 d . . . . .
H42 H 0.3432 0.4330 -0.3740 0.078 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 O1 1.4781(14) . ?
P1 C37 1.7975(19) . ?
P1 C4AA 1.8008(19) . ?
P1 C31 1.8159(16) . ?
N1 C19 1.400(2) . ?
N1 C25 1.407(2) . ?
N1 C26 1.4408(19) . ?
C1 C6 1.382(2) . ?
C1 C2 1.389(3) . ?
C2 C3 1.371(3) . ?
C3 C4 1.372(3) . ?
C4AA C32 1.382(3) . ?
C4AA C36 1.397(2) . ?
C4 C5 1.380(3) . ?
C5 C6 1.396(2) . ?
C6 C13 1.551(2) . ?
C7 C12 1.385(2) . ?
C7 C8 1.393(3) . ?
C8 C9 1.372(3) . ?
C9 C10 1.373(3) . ?
C10 C11 1.386(2) . ?
C11 C12 1.387(2) . ?
C12 C13 1.537(2) . ?
C13 C14 1.527(2) . ?
C13 C20 1.529(2) . ?
C14 C15 1.384(2) . ?
C14 C19 1.407(2) . ?
C15 C16 1.382(2) . ?
C16 C17 1.384(3) . ?
C17 C18 1.374(3) . ?
C18 C19 1.392(2) . ?
C20 C21 1.386(2) . ?
C20 C25 1.403(2) . ?
C21 C22 1.387(2) . ?
C22 C23 1.380(3) . ?
C23 C24 1.373(3) . ?
C24 C25 1.397(2) . ?
C26 C27 1.371(2) . ?
C26 C29 1.387(2) . ?
C27 C28 1.389(2) . ?
C28 C31 1.385(2) . ?
C29 C30 1.390(2) . ?
C30 C31 1.389(2) . ?
C32 C33 1.379(3) . ?
C33 C34 1.384(3) . ?
C34 C35 1.375(3) . ?
C35 C36 1.374(3) . ?
C37 C42 1.386(3) . ?
C37 C38 1.389(3) . ?
C38 C39 1.376(3) . ?
C39 C40 1.378(4) . ?
C40 C41 1.371(5) . ?
C41 C42 1.386(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
O1 P1 C37 112.93(9) . . ?
O1 P1 C4AA 113.08(9) . . ?
C37 P1 C4AA 105.89(8) . . ?
O1 P1 C31 111.42(8) . . ?
C37 P1 C31 105.60(8) . . ?
C4AA P1 C31 107.42(8) . . ?
C19 N1 C25 119.97(12) . . ?
C19 N1 C26 119.00(13) . . ?
C25 N1 C26 119.21(13) . . ?
C6 C1 C2 120.74(18) . . ?
C3 C2 C1 120.70(19) . . ?
C2 C3 C4 119.32(18) . . ?
C32 C4AA C36 118.71(18) . . ?
C32 C4AA P1 123.77(14) . . ?
C36 C4AA P1 117.49(14) . . ?
C3 C4 C5 120.41(19) . . ?
C4 C5 C6 121.10(18) . . ?
C1 C6 C5 117.71(15) . . ?
C1 C6 C13 123.10(14) . . ?
C5 C6 C13 119.17(14) . . ?
C12 C7 C8 120.27(18) . . ?
C9 C8 C7 120.73(18) . . ?
C8 C9 C10 119.88(17) . . ?
C9 C10 C11 119.29(18) . . ?
C10 C11 C12 121.99(16) . . ?
C7 C12 C11 117.83(15) . . ?
C7 C12 C13 123.03(14) . . ?
C11 C12 C13 118.96(13) . . ?
C14 C13 C20 108.79(12) . . ?
C14 C13 C12 108.46(12) . . ?
C20 C13 C12 111.87(12) . . ?
C14 C13 C6 110.40(12) . . ?
C20 C13 C6 105.40(12) . . ?
C12 C13 C6 111.88(12) . . ?
C15 C14 C19 118.17(14) . . ?
C15 C14 C13 122.45(13) . . ?
C19 C14 C13 119.26(13) . . ?
C16 C15 C14 122.34(16) . . ?
C15 C16 C17 118.78(16) . . ?
C18 C17 C16 120.36(16) . . ?
C17 C18 C19 120.97(16) . . ?
C18 C19 N1 121.32(14) . . ?
C18 C19 C14 119.36(15) . . ?
N1 C19 C14 119.32(13) . . ?
C21 C20 C25 118.39(14) . . ?
C21 C20 C13 122.16(13) . . ?
C25 C20 C13 118.80(13) . . ?
C20 C21 C22 121.92(15) . . ?
C23 C22 C21 118.91(17) . . ?
C24 C23 C22 120.53(17) . . ?
C23 C24 C25 120.72(16) . . ?
C24 C25 C20 119.30(15) . . ?
C24 C25 N1 121.48(14) . . ?
C20 C25 N1 119.20(14) . . ?
C27 C26 C29 120.32(15) . . ?
C27 C26 N1 118.66(15) . . ?
C29 C26 N1 121.01(15) . . ?
C26 C27 C28 119.95(16) . . ?
C31 C28 C27 120.64(16) . . ?
C26 C29 C30 119.53(16) . . ?
C31 C30 C29 120.53(16) . . ?
C28 C31 C30 118.92(15) . . ?
C28 C31 P1 123.14(13) . . ?
C30 C31 P1 117.73(13) . . ?
C33 C32 C4AA 120.99(18) . . ?
C32 C33 C34 119.5(2) . . ?
C35 C34 C33 120.1(2) . . ?
C36 C35 C34 120.37(19) . . ?
C35 C36 C4AA 120.27(18) . . ?
C42 C37 C38 119.47(19) . . ?
C42 C37 P1 117.87(16) . . ?
C38 C37 P1 122.63(15) . . ?
C39 C38 C37 120.5(2) . . ?
C38 C39 C40 119.8(3) . . ?
C41 C40 C39 120.2(2) . . ?
C40 C41 C42 120.6(3) . . ?
C41 C42 C37 119.5(3) . . ?

_refine_diff_density_max         0.287
_refine_diff_density_min         -0.360
_refine_diff_density_rms         0.038


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

data_2_sq
_audit_block_doi                 10.5517/ccdc.csd.cc28k3qp
_database_code_depnum_ccdc_archive 'CCDC 2101822'
loop_
_audit_author_name
_audit_author_address
'Hui Xu'
;Heilongjiang University
China
;
_audit_update_record             
;
2021-08-06 deposited with the CCDC.	2021-10-05 downloaded from the CCDC.
;
_audit_creation_date             2020-11-08
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            TDPACPO
_chemical_name_systematic        TDPACPO
_chemical_formula_moiety         'C93 H66 N3 O P'
_chemical_formula_sum            'C93 H66 N3 O P'
_chemical_formula_weight         1272.45
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   10.3066(6)
_cell_length_b                   17.9187(10)
_cell_length_c                   22.9072(15)
_cell_angle_alpha                82.492(2)
_cell_angle_beta                 89.384(2)
_cell_angle_gamma                79.693(2)
_cell_volume                     4126.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4436
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      22.942
_cell_measurement_theta_min      2.189
_shelx_estimated_absorpt_T_max   0.988
_shelx_estimated_absorpt_T_min   0.985
_exptl_absorpt_coefficient_mu    0.078
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_T_min  0.4520
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1320 before and 0.0768 after correction.
The Ratio of minimum to maximum transmission is 0.6066.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            white
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1336
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1182
_diffrn_reflns_av_unetI/netI     0.1138
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            45170
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.695
_diffrn_reflns_theta_max         24.695
_diffrn_reflns_theta_min         2.210
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7199
_reflns_number_total             13966
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     883
_refine_ls_number_reflns         13966
_refine_ls_number_restraints     2658
_refine_ls_R_factor_all          0.1287
_refine_ls_R_factor_gt           0.0637
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1518
_refine_ls_wR_factor_ref         0.1835
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7 \\sim C8 \\sim C9
\\sim C10 \\sim C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17
\\sim C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22 \\sim C23 \\sim C24 \\sim C25
\\sim C26 \\sim C27 \\sim C28 \\sim C29 \\sim C30 \\sim C31 \\sim C32 \\sim C33
\\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41
\\sim C42 \\sim C43 \\sim C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49
\\sim C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57
\\sim C58 \\sim C59 \\sim C60 \\sim C61 \\sim C62 \\sim C63 \\sim C64 \\sim C65
\\sim C66 \\sim C67 \\sim C68 \\sim C69 \\sim C70 \\sim C71 \\sim C72 \\sim C73
\\sim C74 \\sim C75 \\sim C76 \\sim C77 \\sim C78 \\sim C79 \\sim C80 \\sim C81
\\sim C82 \\sim C83 \\sim C84 \\sim C85 \\sim C86 \\sim C87 \\sim C88 \\sim C89
\\sim C90 \\sim C91 \\sim C92 \\sim C93: within 3.8A with sigma of 0.02 and
sigma for terminal atoms of 0.04
3.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C12(H12), C16(H16), C20(H20), C25(H25), C26(H26), C27(H27), C29(H29),
 C30(H30), C31(H31), C32(H32), C34(H34), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C42(H42), C43(H43), C46(H46), C48(H48), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C57(H57), C58(H58),
  C59(H59), C60(H60), C61(H61), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C73(H73),
  C74(H74), C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80),
 C81(H81), C82(H82), C83(H83), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88),
  C89(H89), C90(H90), C91(H91), C92(H92), C93(H93)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.01176(8) 0.35351(4) 0.29295(4) 0.0505(2) Uani 1 1 d . . . . .
O1 O -0.1245(2) 0.34483(11) 0.30911(10) 0.0631(6) Uani 1 1 d . . . . .
N1 N 0.0095(2) 0.61175(13) 0.09579(11) 0.0542(7) Uani 1 1 d . . . . .
N2 N 0.3147(3) 0.39883(14) 0.50414(11) 0.0589(7) Uani 1 1 d . . . . .
N3 N 0.3218(3) 0.06892(13) 0.21109(11) 0.0587(7) Uani 1 1 d . . . . .
C1 C 0.3711(3) -0.06923(16) 0.22106(13) 0.0497(7) Uani 1 1 d . U . . .
C2 C 0.0084(3) 0.54809(15) 0.14150(13) 0.0510(7) Uani 1 1 d . U . . .
C3 C 0.2908(3) -0.00220(16) 0.23445(13) 0.0519(8) Uani 1 1 d . U . . .
C4 C 0.1089(3) 0.26913(16) 0.26947(13) 0.0523(8) Uani 1 1 d . U . . .
C5 C -0.0654(3) 0.67983(16) 0.00055(13) 0.0504(7) Uani 1 1 d . U . . .
C6 C 0.0426(3) 0.67866(17) 0.11270(14) 0.0561(8) Uani 1 1 d . U . . .
C7 C 0.3159(3) 0.46867(17) 0.52520(14) 0.0541(8) Uani 1 1 d . U . . .
C8 C 0.4002(3) 0.07540(17) 0.16038(14) 0.0559(8) Uani 1 1 d . U . . .
C9 C -0.1497(3) 0.68857(17) -0.04759(14) 0.0568(8) Uani 1 1 d . U . . .
H9 H -0.151153 0.730467 -0.076350 0.068 Uiso 1 1 calc R . . . .
C10 C 0.4993(3) -0.06391(16) 0.18930(14) 0.0537(8) Uani 1 1 d . U . . .
C11 C -0.0681(3) 0.61772(16) 0.04450(13) 0.0499(7) Uani 1 1 d . U . . .
C12 C 0.2273(3) 0.39525(17) 0.34786(14) 0.0569(8) Uani 1 1 d . U . . .
H12 H 0.264161 0.402225 0.310750 0.068 Uiso 1 1 calc R . . . .
C13 C 0.1024(3) 0.37566(15) 0.35312(13) 0.0502(8) Uani 1 1 d . U . . .
C14 C 0.4446(3) 0.39470(18) 0.68030(14) 0.0577(8) Uani 1 1 d . U . . .
C15 C 0.2288(3) 0.37292(17) 0.63732(13) 0.0538(8) Uani 1 1 d . U . . .
C16 C 0.1240(3) 0.43461(17) 0.19742(14) 0.0611(9) Uani 1 1 d . U . . .
H16 H 0.200418 0.398052 0.204328 0.073 Uiso 1 1 calc R . . . .
C17 C 0.3674(3) 0.39180(16) 0.62392(13) 0.0520(8) Uani 1 1 d . U . . .
C18 C 0.2414(3) 0.39441(16) 0.45213(14) 0.0539(8) Uani 1 1 d . U . . .
C19 C 0.3501(3) 0.46868(17) 0.58388(13) 0.0517(8) Uani 1 1 d . U . . .
C20 C -0.1450(3) 0.56384(17) 0.03620(14) 0.0571(8) Uani 1 1 d . U . . .
H20 H -0.141868 0.520703 0.063929 0.068 Uiso 1 1 calc R . . . .
C21 C 0.0533(3) 0.73952(17) 0.06933(14) 0.0573(8) Uani 1 1 d . U . . .
C22 C 0.4799(3) 0.00935(17) 0.14500(14) 0.0561(8) Uani 1 1 d . U . . .
C23 C 0.2477(3) 0.13710(16) 0.23022(14) 0.0563(8) Uani 1 1 d . U . . .
C24 C 0.0416(3) 0.72820(16) 0.00485(14) 0.0545(8) Uani 1 1 d . U . . .
C25 C 0.1213(3) 0.49475(17) 0.15258(14) 0.0588(8) Uani 1 1 d . U . . .
H25 H 0.195849 0.498904 0.130038 0.071 Uiso 1 1 calc R . . . .
C26 C 0.3978(4) 0.3771(2) 0.73624(15) 0.0732(10) Uani 1 1 d . U . . .
H26 H 0.314451 0.364201 0.740834 0.088 Uiso 1 1 calc R . . . .
C27 C 0.3368(3) -0.13918(17) 0.24433(14) 0.0579(8) Uani 1 1 d . U . . .
H27 H 0.386134 -0.184322 0.234300 0.070 Uiso 1 1 calc R . . . .
C28 C 0.0142(3) 0.42808(15) 0.23232(13) 0.0486(7) Uani 1 1 d . U . . .
C29 C 0.1180(3) 0.42841(19) 0.63686(15) 0.0666(9) Uani 1 1 d . U . . .
H29 H 0.126378 0.479563 0.629022 0.080 Uiso 1 1 calc R . . . .
C30 C -0.0994(3) 0.48243(16) 0.22038(14) 0.0564(8) Uani 1 1 d . U . . .
H30 H -0.174162 0.478799 0.242881 0.068 Uiso 1 1 calc R . . . .
C31 C -0.1021(3) 0.54246(16) 0.17487(14) 0.0585(8) Uani 1 1 d . U . . .
H31 H -0.178529 0.578718 0.167044 0.070 Uiso 1 1 calc R . . . .
C32 C 0.2971(3) 0.40449(17) 0.39638(14) 0.0608(8) Uani 1 1 d . U . . .
H32 H 0.380545 0.417316 0.392175 0.073 Uiso 1 1 calc R . . . .
C33 C 0.4409(3) 0.33123(17) 0.58866(14) 0.0557(8) Uani 1 1 d . U . . .
C34 C 0.0479(3) 0.36834(17) 0.40882(14) 0.0590(8) Uani 1 1 d . U . . .
H34 H -0.036004 0.356284 0.413266 0.071 Uiso 1 1 calc R . . . .
C35 C 0.4013(3) 0.33317(17) 0.53057(14) 0.0575(8) Uani 1 1 d . U . . .
C36 C 0.0080(4) 0.80716(18) -0.03257(15) 0.0666(9) Uani 1 1 d . U . . .
C37 C -0.2309(3) 0.63742(19) -0.05411(15) 0.0653(9) Uani 1 1 d . U . . .
H37 H -0.288724 0.645574 -0.086129 0.078 Uiso 1 1 calc R . . . .
C38 C -0.2260(3) 0.57344(18) -0.01258(15) 0.0634(9) Uani 1 1 d . U . . .
H38 H -0.277458 0.537025 -0.017645 0.076 Uiso 1 1 calc R . . . .
C39 C 0.1166(3) 0.37870(18) 0.45773(14) 0.0615(9) Uani 1 1 d . U . . .
H39 H 0.077716 0.374971 0.494581 0.074 Uiso 1 1 calc R . . . .
C40 C -0.1137(4) 0.85267(18) -0.02639(17) 0.0772(10) Uani 1 1 d . U . . .
H40 H -0.176231 0.833347 -0.002205 0.093 Uiso 1 1 calc R . . . .
C41 C 0.1839(3) -0.00721(19) 0.27093(15) 0.0668(9) Uani 1 1 d . U . . .
H41 H 0.129862 0.037273 0.279577 0.080 Uiso 1 1 calc R . . . .
C42 C 0.2251(3) 0.23018(18) 0.29656(16) 0.0716(10) Uani 1 1 d . U . . .
H42 H 0.257462 0.248156 0.328768 0.086 Uiso 1 1 calc R . . . .
C43 C 0.2813(3) 0.53841(18) 0.48841(15) 0.0625(9) Uani 1 1 d . U . . .
H43 H 0.255884 0.538591 0.449556 0.075 Uiso 1 1 calc R . . . .
C44 C 0.1712(3) 0.68062(19) -0.01498(16) 0.0643(9) Uani 1 1 d . U . . .
C45 C 0.6026(3) -0.05603(19) 0.23578(16) 0.0629(9) Uani 1 1 d . U . . .
C46 C 0.3531(3) 0.53804(18) 0.60373(15) 0.0614(8) Uani 1 1 d . U . . .
H46 H 0.376593 0.538577 0.642728 0.074 Uiso 1 1 calc R . . . .
C47 C 0.5447(3) -0.13323(17) 0.15662(16) 0.0620(9) Uani 1 1 d . U . . .
C48 C 0.2849(3) 0.60640(19) 0.50945(17) 0.0685(10) Uani 1 1 d . U . . .
H48 H 0.262136 0.652294 0.484685 0.082 Uiso 1 1 calc R . . . .
C49 C 0.0621(4) 0.6856(2) 0.17144(16) 0.0737(10) Uani 1 1 d . U . . .
H49 H 0.056482 0.644627 0.200221 0.088 Uiso 1 1 calc R . . . .
C50 C 0.2942(3) 0.16516(18) 0.27674(16) 0.0710(10) Uani 1 1 d . U . . .
H50 H 0.372928 0.140359 0.295254 0.085 Uiso 1 1 calc R . . . .
C51 C 0.5489(4) 0.0150(2) 0.09294(16) 0.0755(10) Uani 1 1 d . U . . .
H51 H 0.598398 -0.028844 0.080885 0.091 Uiso 1 1 calc R . . . .
C52 C 0.0635(3) 0.23972(17) 0.22226(15) 0.0663(9) Uani 1 1 d . U . . .
H52 H -0.014940 0.264496 0.203492 0.080 Uiso 1 1 calc R . . . .
C53 C 0.5311(3) 0.26829(19) 0.61357(15) 0.0694(10) Uani 1 1 d . U . . .
H53 H 0.560175 0.266476 0.652104 0.083 Uiso 1 1 calc R . . . .
C54 C 0.4010(4) 0.14533(18) 0.12663(16) 0.0715(10) Uani 1 1 d . U . . .
H54 H 0.352252 0.189592 0.138445 0.086 Uiso 1 1 calc R . . . .
C55 C 0.2331(3) -0.14289(19) 0.28121(15) 0.0651(9) Uani 1 1 d . U . . .
H55 H 0.214638 -0.190196 0.297265 0.078 Uiso 1 1 calc R . . . .
C56 C 0.0809(4) 0.80647(19) 0.08669(17) 0.0742(10) Uani 1 1 d . U . . .
H56 H 0.087596 0.847607 0.058228 0.089 Uiso 1 1 calc R . . . .
C57 C 0.1318(3) 0.17448(18) 0.20230(15) 0.0681(9) Uani 1 1 d . U . . .
H57 H 0.099798 0.155923 0.170289 0.082 Uiso 1 1 calc R . . . .
C58 C 0.5693(4) 0.4143(2) 0.67623(16) 0.0711(9) Uani 1 1 d . U . . .
H58 H 0.603246 0.426362 0.639123 0.085 Uiso 1 1 calc R . . . .
C59 C 0.1567(3) -0.0776(2) 0.29461(16) 0.0693(10) Uani 1 1 d . U . . .
H59 H 0.085792 -0.080217 0.319791 0.083 Uiso 1 1 calc R . . . .
C60 C 0.4472(4) 0.27174(18) 0.49974(16) 0.0707(10) Uani 1 1 d . U . . .
H60 H 0.418245 0.272380 0.461334 0.085 Uiso 1 1 calc R . . . .
C61 C 0.0895(4) 0.7522(2) 0.18746(18) 0.0909(12) Uani 1 1 d . U . . .
H61 H 0.102048 0.756128 0.227006 0.109 Uiso 1 1 calc R . . . .
C62 C 0.3217(3) 0.60710(19) 0.56680(16) 0.0669(9) Uani 1 1 d . U . . .
H62 H 0.325621 0.653092 0.580793 0.080 Uiso 1 1 calc R . . . .
C63 C 0.4591(4) -0.15038(19) 0.11590(16) 0.0742(10) Uani 1 1 d . U . . .
H63 H 0.374350 -0.121720 0.111356 0.089 Uiso 1 1 calc R . . . .
C64 C -0.0047(4) 0.4106(2) 0.64762(18) 0.0791(11) Uani 1 1 d . U . . .
H64 H -0.077484 0.449816 0.646836 0.095 Uiso 1 1 calc R . . . .
C65 C 0.5980(4) -0.0876(2) 0.29333(18) 0.0818(11) Uani 1 1 d . U . . .
H65 H 0.530217 -0.114097 0.304905 0.098 Uiso 1 1 calc R . . . .
C66 C 0.6691(4) -0.1775(2) 0.16300(18) 0.0860(12) Uani 1 1 d . U . . .
H66 H 0.728435 -0.168044 0.190219 0.103 Uiso 1 1 calc R . . . .
C67 C 0.4739(4) 0.3785(3) 0.78583(17) 0.0948(13) Uani 1 1 d . U . . .
H67 H 0.441424 0.365804 0.823140 0.114 Uiso 1 1 calc R . . . .
C68 C 0.2105(4) 0.2978(2) 0.65043(19) 0.0864(12) Uani 1 1 d . U . . .
H68 H 0.282929 0.258357 0.651510 0.104 Uiso 1 1 calc R . . . .
C69 C 0.1740(4) 0.6501(2) -0.06801(18) 0.0830(11) Uani 1 1 d . U . . .
H69 H 0.097499 0.658155 -0.090852 0.100 Uiso 1 1 calc R . . . .
C70 C 0.5781(4) 0.2087(2) 0.58259(18) 0.0844(12) Uani 1 1 d . U . . .
H70 H 0.639245 0.167402 0.599943 0.101 Uiso 1 1 calc R . . . .
C71 C 0.6437(4) 0.4164(2) 0.72484(18) 0.0878(12) Uani 1 1 d . U . . .
H71 H 0.726589 0.429971 0.720481 0.105 Uiso 1 1 calc R . . . .
C72 C -0.0216(4) 0.3372(2) 0.65935(19) 0.0838(11) Uani 1 1 d . U . . .
H72 H -0.105405 0.325429 0.665583 0.101 Uiso 1 1 calc R . . . .
C73 C 0.5351(4) 0.2104(2) 0.52628(18) 0.0834(11) Uani 1 1 d . U . . .
H73 H 0.565662 0.169436 0.505660 0.100 Uiso 1 1 calc R . . . .
C74 C 0.4965(5) -0.2089(2) 0.08192(18) 0.0920(13) Uani 1 1 d . U . . .
H74 H 0.437261 -0.219657 0.055200 0.110 Uiso 1 1 calc R . . . .
C75 C 0.1006(4) 0.8369(2) -0.06875(18) 0.0920(12) Uani 1 1 d . U . . .
H75 H 0.182595 0.806923 -0.073496 0.110 Uiso 1 1 calc R . . . .
C76 C -0.1440(5) 0.9269(2) -0.0558(2) 0.1048(15) Uani 1 1 d . U . . .
H76 H -0.226085 0.956971 -0.051591 0.126 Uiso 1 1 calc R . . . .
C77 C 0.5455(4) 0.0850(2) 0.05838(17) 0.0908(13) Uani 1 1 d . U . . .
H77 H 0.592180 0.087899 0.023437 0.109 Uiso 1 1 calc R . . . .
C78 C 0.7061(5) -0.2368(2) 0.1284(2) 0.1091(16) Uani 1 1 d . U . . .
H78 H 0.789664 -0.266888 0.133229 0.131 Uiso 1 1 calc R . . . .
C79 C 0.5957(4) 0.3984(3) 0.78028(19) 0.0981(13) Uani 1 1 d . U . . .
H79 H 0.645751 0.399764 0.813542 0.118 Uiso 1 1 calc R . . . .
C80 C 0.0987(4) 0.8134(2) 0.14544(18) 0.0897(12) Uani 1 1 d . U . . .
H80 H 0.116540 0.858702 0.156389 0.108 Uiso 1 1 calc R . . . .
C81 C 0.0872(4) 0.2805(2) 0.6619(2) 0.1024(14) Uani 1 1 d . U . . .
H81 H 0.077689 0.229692 0.671396 0.123 Uiso 1 1 calc R . . . .
C82 C 0.4725(4) 0.1500(2) 0.07618(18) 0.0885(12) Uani 1 1 d . U . . .
H82 H 0.471904 0.197213 0.053786 0.106 Uiso 1 1 calc R . . . .
C83 C 0.6902(4) -0.0815(3) 0.3346(2) 0.1000(13) Uani 1 1 d . U . . .
H83 H 0.684253 -0.104329 0.373226 0.120 Uiso 1 1 calc R . . . .
C84 C 0.6211(6) -0.2508(2) 0.0880(2) 0.1082(16) Uani 1 1 d . U . . .
H84 H 0.647934 -0.288999 0.064359 0.130 Uiso 1 1 calc R . . . .
C85 C 0.2856(4) 0.6662(2) 0.01756(19) 0.0840(11) Uani 1 1 d . U . . .
H85 H 0.286762 0.685344 0.053333 0.101 Uiso 1 1 calc R . . . .
C86 C 0.2886(5) 0.6080(3) -0.0873(2) 0.1046(14) Uani 1 1 d . U . . .
H86 H 0.288735 0.588487 -0.122965 0.126 Uiso 1 1 calc R . . . .
C87 C -0.0497(7) 0.9549(3) -0.0912(2) 0.1220(18) Uani 1 1 d . U . . .
H87 H -0.069112 1.004437 -0.110856 0.146 Uiso 1 1 calc R . . . .
C88 C 0.0712(6) 0.9117(3) -0.0982(2) 0.1186(17) Uani 1 1 d . U . . .
H88 H 0.133411 0.931682 -0.122205 0.142 Uiso 1 1 calc R . . . .
C89 C 0.4004(5) 0.5953(3) -0.0543(3) 0.1100(15) Uani 1 1 d . U . . .
H89 H 0.477468 0.567232 -0.067383 0.132 Uiso 1 1 calc R . . . .
C90 C 0.7871(5) -0.0437(3) 0.3200(3) 0.1226(17) Uani 1 1 d . U . . .
H90 H 0.846835 -0.037574 0.348434 0.147 Uiso 1 1 calc R . . . .
C91 C 0.4001(4) 0.6234(3) -0.0018(3) 0.1102(15) Uani 1 1 d . U . . .
H91 H 0.476684 0.614057 0.021047 0.132 Uiso 1 1 calc R . . . .
C92 C 0.7037(5) -0.0191(3) 0.2210(2) 0.1255(16) Uani 1 1 d . U . . .
H92 H 0.710672 0.003170 0.182378 0.151 Uiso 1 1 calc R . . . .
C93 C 0.7983(6) -0.0136(4) 0.2628(3) 0.166(2) Uani 1 1 d . U . . .
H93 H 0.869033 0.010504 0.251491 0.199 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 O1 1.479(2) . ?
P1 C4 1.799(3) . ?
P1 C13 1.798(3) . ?
P1 C28 1.800(3) . ?
N1 C2 1.446(3) . ?
N1 C6 1.405(4) . ?
N1 C11 1.410(4) . ?
N2 C7 1.401(4) . ?
N2 C18 1.436(4) . ?
N2 C35 1.413(4) . ?
N3 C3 1.406(4) . ?
N3 C8 1.412(4) . ?
N3 C23 1.438(4) . ?
C1 C3 1.399(4) . ?
C1 C10 1.513(4) . ?
C1 C27 1.400(4) . ?
C2 C25 1.370(4) . ?
C2 C31 1.376(4) . ?
C3 C41 1.384(4) . ?
C4 C42 1.382(4) . ?
C4 C52 1.383(4) . ?
C5 C9 1.387(4) . ?
C5 C11 1.404(4) . ?
C5 C24 1.531(4) . ?
C6 C21 1.395(4) . ?
C6 C49 1.387(4) . ?
C7 C19 1.394(4) . ?
C7 C43 1.404(4) . ?
C8 C22 1.398(4) . ?
C8 C54 1.385(4) . ?
C9 H9 0.9300 . ?
C9 C37 1.369(4) . ?
C10 C22 1.535(4) . ?
C10 C45 1.551(5) . ?
C10 C47 1.533(4) . ?
C11 C20 1.387(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.394(4) . ?
C12 C32 1.374(4) . ?
C13 C34 1.388(4) . ?
C14 C17 1.535(4) . ?
C14 C26 1.382(4) . ?
C14 C58 1.390(5) . ?
C15 C17 1.544(4) . ?
C15 C29 1.373(4) . ?
C15 C68 1.386(4) . ?
C16 H16 0.9300 . ?
C16 C25 1.385(4) . ?
C16 C28 1.392(4) . ?
C17 C19 1.535(4) . ?
C17 C33 1.525(4) . ?
C18 C32 1.398(4) . ?
C18 C39 1.367(4) . ?
C19 C46 1.383(4) . ?
C20 H20 0.9300 . ?
C20 C38 1.376(4) . ?
C21 C24 1.526(4) . ?
C21 C56 1.388(4) . ?
C22 C51 1.383(4) . ?
C23 C50 1.362(4) . ?
C23 C57 1.380(4) . ?
C24 C36 1.540(4) . ?
C24 C44 1.548(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C26 C67 1.393(5) . ?
C27 H27 0.9300 . ?
C27 C55 1.360(4) . ?
C28 C30 1.387(4) . ?
C29 H29 0.9300 . ?
C29 C64 1.370(5) . ?
C30 H30 0.9300 . ?
C30 C31 1.393(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C35 1.390(4) . ?
C33 C53 1.389(4) . ?
C34 H34 0.9300 . ?
C34 C39 1.382(4) . ?
C35 C60 1.394(4) . ?
C36 C40 1.385(5) . ?
C36 C75 1.389(5) . ?
C37 H37 0.9300 . ?
C37 C38 1.385(4) . ?
C38 H38 0.9300 . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?
C40 C76 1.393(5) . ?
C41 H41 0.9300 . ?
C41 C59 1.381(4) . ?
C42 H42 0.9300 . ?
C42 C50 1.380(4) . ?
C43 H43 0.9300 . ?
C43 C48 1.374(4) . ?
C44 C69 1.394(5) . ?
C44 C85 1.369(5) . ?
C45 C65 1.369(5) . ?
C45 C92 1.349(5) . ?
C46 H46 0.9300 . ?
C46 C62 1.393(4) . ?
C47 C63 1.390(5) . ?
C47 C66 1.379(4) . ?
C48 H48 0.9300 . ?
C48 C62 1.373(5) . ?
C49 H49 0.9300 . ?
C49 C61 1.370(5) . ?
C50 H50 0.9300 . ?
C51 H51 0.9300 . ?
C51 C77 1.387(4) . ?
C52 H52 0.9300 . ?
C52 C57 1.382(4) . ?
C53 H53 0.9300 . ?
C53 C70 1.372(5) . ?
C54 H54 0.9300 . ?
C54 C82 1.365(5) . ?
C55 H55 0.9300 . ?
C55 C59 1.358(4) . ?
C56 H56 0.9300 . ?
C56 C80 1.384(5) . ?
C57 H57 0.9300 . ?
C58 H58 0.9300 . ?
C58 C71 1.367(5) . ?
C59 H59 0.9300 . ?
C60 H60 0.9300 . ?
C60 C73 1.371(5) . ?
C61 H61 0.9300 . ?
C61 C80 1.377(5) . ?
C62 H62 0.9300 . ?
C63 H63 0.9300 . ?
C63 C74 1.385(5) . ?
C64 H64 0.9300 . ?
C64 C72 1.350(5) . ?
C65 H65 0.9300 . ?
C65 C83 1.376(5) . ?
C66 H66 0.9300 . ?
C66 C78 1.405(6) . ?
C67 H67 0.9300 . ?
C67 C79 1.365(5) . ?
C68 H68 0.9300 . ?
C68 C81 1.376(5) . ?
C69 H69 0.9300 . ?
C69 C86 1.384(5) . ?
C70 H70 0.9300 . ?
C70 C73 1.364(5) . ?
C71 H71 0.9300 . ?
C71 C79 1.378(5) . ?
C72 H72 0.9300 . ?
C72 C81 1.368(5) . ?
C73 H73 0.9300 . ?
C74 H74 0.9300 . ?
C74 C84 1.365(6) . ?
C75 H75 0.9300 . ?
C75 C88 1.403(5) . ?
C76 H76 0.9300 . ?
C76 C87 1.381(7) . ?
C77 H77 0.9300 . ?
C77 C82 1.376(5) . ?
C78 H78 0.9300 . ?
C78 C84 1.357(7) . ?
C79 H79 0.9300 . ?
C80 H80 0.9300 . ?
C81 H81 0.9300 . ?
C82 H82 0.9300 . ?
C83 H83 0.9300 . ?
C83 C90 1.322(6) . ?
C84 H84 0.9300 . ?
C85 H85 0.9300 . ?
C85 C91 1.389(5) . ?
C86 H86 0.9300 . ?
C86 C89 1.353(6) . ?
C87 H87 0.9300 . ?
C87 C88 1.363(7) . ?
C88 H88 0.9300 . ?
C89 H89 0.9300 . ?
C89 C91 1.362(6) . ?
C90 H90 0.9300 . ?
C90 C93 1.363(7) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C92 C93 1.397(7) . ?
C93 H93 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 P1 C4 113.68(14) . . ?
O1 P1 C13 112.46(14) . . ?
O1 P1 C28 111.61(13) . . ?
C4 P1 C28 105.21(13) . . ?
C13 P1 C4 105.75(14) . . ?
C13 P1 C28 107.62(14) . . ?
C6 N1 C2 117.2(3) . . ?
C6 N1 C11 118.7(2) . . ?
C11 N1 C2 119.4(2) . . ?
C7 N2 C18 121.7(2) . . ?
C7 N2 C35 118.4(3) . . ?
C35 N2 C18 119.4(2) . . ?
C3 N3 C8 120.5(2) . . ?
C3 N3 C23 118.6(2) . . ?
C8 N3 C23 119.2(2) . . ?
C3 C1 C10 119.2(3) . . ?
C3 C1 C27 117.7(3) . . ?
C27 C1 C10 122.6(2) . . ?
C25 C2 N1 118.8(3) . . ?
C25 C2 C31 120.4(3) . . ?
C31 C2 N1 120.8(3) . . ?
C1 C3 N3 119.1(3) . . ?
C41 C3 N3 121.4(3) . . ?
C41 C3 C1 119.5(3) . . ?
C42 C4 P1 124.2(3) . . ?
C42 C4 C52 117.4(3) . . ?
C52 C4 P1 118.4(2) . . ?
C9 C5 C11 118.1(3) . . ?
C9 C5 C24 123.5(3) . . ?
C11 C5 C24 118.0(3) . . ?
C21 C6 N1 118.9(3) . . ?
C49 C6 N1 121.3(3) . . ?
C49 C6 C21 119.8(3) . . ?
C19 C7 N2 119.3(3) . . ?
C19 C7 C43 119.7(3) . . ?
C43 C7 N2 121.1(3) . . ?
C22 C8 N3 118.5(3) . . ?
C54 C8 N3 121.5(3) . . ?
C54 C8 C22 119.9(3) . . ?
C5 C9 H9 119.0 . . ?
C37 C9 C5 122.1(3) . . ?
C37 C9 H9 119.0 . . ?
C1 C10 C22 109.0(2) . . ?
C1 C10 C45 107.4(3) . . ?
C1 C10 C47 111.6(3) . . ?
C22 C10 C45 107.4(3) . . ?
C47 C10 C22 109.3(3) . . ?
C47 C10 C45 111.9(3) . . ?
C5 C11 N1 118.5(3) . . ?
C20 C11 N1 121.9(3) . . ?
C20 C11 C5 119.6(3) . . ?
C13 C12 H12 119.3 . . ?
C32 C12 H12 119.3 . . ?
C32 C12 C13 121.4(3) . . ?
C12 C13 P1 124.0(2) . . ?
C34 C13 P1 117.9(3) . . ?
C34 C13 C12 118.0(3) . . ?
C26 C14 C17 123.3(3) . . ?
C26 C14 C58 117.0(3) . . ?
C58 C14 C17 119.7(3) . . ?
C29 C15 C17 122.7(3) . . ?
C29 C15 C68 116.4(3) . . ?
C68 C15 C17 120.9(3) . . ?
C25 C16 H16 119.5 . . ?
C25 C16 C28 121.0(3) . . ?
C28 C16 H16 119.5 . . ?
C14 C17 C15 112.1(2) . . ?
C14 C17 C19 111.0(3) . . ?
C19 C17 C15 107.8(2) . . ?
C33 C17 C14 110.8(2) . . ?
C33 C17 C15 107.9(2) . . ?
C33 C17 C19 107.1(2) . . ?
C32 C18 N2 120.9(3) . . ?
C39 C18 N2 119.1(3) . . ?
C39 C18 C32 120.0(3) . . ?
C7 C19 C17 117.0(3) . . ?
C46 C19 C7 118.5(3) . . ?
C46 C19 C17 124.1(3) . . ?
C11 C20 H20 119.6 . . ?
C38 C20 C11 120.8(3) . . ?
C38 C20 H20 119.6 . . ?
C6 C21 C24 118.7(3) . . ?
C56 C21 C6 118.4(3) . . ?
C56 C21 C24 122.8(3) . . ?
C8 C22 C10 118.9(3) . . ?
C51 C22 C8 118.2(3) . . ?
C51 C22 C10 122.6(3) . . ?
C50 C23 N3 118.8(3) . . ?
C50 C23 C57 119.8(3) . . ?
C57 C23 N3 121.4(3) . . ?
C5 C24 C36 112.4(3) . . ?
C5 C24 C44 106.2(2) . . ?
C21 C24 C5 107.5(2) . . ?
C21 C24 C36 108.8(3) . . ?
C21 C24 C44 110.0(3) . . ?
C36 C24 C44 111.8(3) . . ?
C2 C25 C16 119.8(3) . . ?
C2 C25 H25 120.1 . . ?
C16 C25 H25 120.1 . . ?
C14 C26 H26 119.6 . . ?
C14 C26 C67 120.8(4) . . ?
C67 C26 H26 119.6 . . ?
C1 C27 H27 119.1 . . ?
C55 C27 C1 121.8(3) . . ?
C55 C27 H27 119.1 . . ?
C16 C28 P1 123.7(2) . . ?
C30 C28 P1 117.9(2) . . ?
C30 C28 C16 118.4(3) . . ?
C15 C29 H29 119.0 . . ?
C64 C29 C15 121.9(3) . . ?
C64 C29 H29 119.0 . . ?
C28 C30 H30 119.8 . . ?
C28 C30 C31 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C2 C31 C30 120.0(3) . . ?
C2 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C12 C32 C18 119.3(3) . . ?
C12 C32 H32 120.3 . . ?
C18 C32 H32 120.3 . . ?
C35 C33 C17 117.8(3) . . ?
C53 C33 C17 123.5(3) . . ?
C53 C33 C35 118.0(3) . . ?
C13 C34 H34 119.5 . . ?
C39 C34 C13 121.0(3) . . ?
C39 C34 H34 119.5 . . ?
C33 C35 N2 118.2(3) . . ?
C33 C35 C60 120.2(3) . . ?
C60 C35 N2 121.6(3) . . ?
C40 C36 C24 119.3(3) . . ?
C40 C36 C75 118.8(3) . . ?
C75 C36 C24 121.7(3) . . ?
C9 C37 H37 120.3 . . ?
C9 C37 C38 119.4(3) . . ?
C38 C37 H37 120.3 . . ?
C20 C38 C37 119.9(3) . . ?
C20 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C18 C39 C34 120.2(3) . . ?
C18 C39 H39 119.9 . . ?
C34 C39 H39 119.9 . . ?
C36 C40 H40 119.4 . . ?
C36 C40 C76 121.2(4) . . ?
C76 C40 H40 119.4 . . ?
C3 C41 H41 119.7 . . ?
C59 C41 C3 120.7(3) . . ?
C59 C41 H41 119.7 . . ?
C4 C42 H42 119.3 . . ?
C4 C42 C50 121.3(3) . . ?
C50 C42 H42 119.3 . . ?
C7 C43 H43 119.8 . . ?
C48 C43 C7 120.4(3) . . ?
C48 C43 H43 119.8 . . ?
C69 C44 C24 119.8(3) . . ?
C85 C44 C24 123.0(3) . . ?
C85 C44 C69 117.3(4) . . ?
C65 C45 C10 122.0(3) . . ?
C92 C45 C10 121.4(3) . . ?
C92 C45 C65 116.6(4) . . ?
C19 C46 H46 119.1 . . ?
C19 C46 C62 121.7(3) . . ?
C62 C46 H46 119.1 . . ?
C63 C47 C10 118.6(3) . . ?
C66 C47 C10 123.6(4) . . ?
C66 C47 C63 117.7(3) . . ?
C43 C48 H48 119.8 . . ?
C43 C48 C62 120.5(3) . . ?
C62 C48 H48 119.8 . . ?
C6 C49 H49 119.7 . . ?
C61 C49 C6 120.6(3) . . ?
C61 C49 H49 119.7 . . ?
C23 C50 C42 120.4(3) . . ?
C23 C50 H50 119.8 . . ?
C42 C50 H50 119.8 . . ?
C22 C51 H51 119.4 . . ?
C22 C51 C77 121.2(3) . . ?
C77 C51 H51 119.4 . . ?
C4 C52 H52 119.2 . . ?
C57 C52 C4 121.7(3) . . ?
C57 C52 H52 119.2 . . ?
C33 C53 H53 119.3 . . ?
C70 C53 C33 121.5(3) . . ?
C70 C53 H53 119.3 . . ?
C8 C54 H54 119.7 . . ?
C82 C54 C8 120.7(3) . . ?
C82 C54 H54 119.7 . . ?
C27 C55 H55 120.0 . . ?
C59 C55 C27 120.0(3) . . ?
C59 C55 H55 120.0 . . ?
C21 C56 H56 119.3 . . ?
C80 C56 C21 121.5(3) . . ?
C80 C56 H56 119.3 . . ?
C23 C57 C52 119.5(3) . . ?
C23 C57 H57 120.3 . . ?
C52 C57 H57 120.3 . . ?
C14 C58 H58 118.8 . . ?
C71 C58 C14 122.4(3) . . ?
C71 C58 H58 118.8 . . ?
C41 C59 H59 119.9 . . ?
C55 C59 C41 120.2(3) . . ?
C55 C59 H59 119.9 . . ?
C35 C60 H60 120.1 . . ?
C73 C60 C35 119.8(3) . . ?
C73 C60 H60 120.1 . . ?
C49 C61 H61 119.8 . . ?
C49 C61 C80 120.5(4) . . ?
C80 C61 H61 119.8 . . ?
C46 C62 H62 120.4 . . ?
C48 C62 C46 119.2(3) . . ?
C48 C62 H62 120.4 . . ?
C47 C63 H63 119.1 . . ?
C74 C63 C47 121.8(4) . . ?
C74 C63 H63 119.1 . . ?
C29 C64 H64 119.4 . . ?
C72 C64 C29 121.1(3) . . ?
C72 C64 H64 119.4 . . ?
C45 C65 H65 118.9 . . ?
C45 C65 C83 122.3(4) . . ?
C83 C65 H65 118.9 . . ?
C47 C66 H66 120.0 . . ?
C47 C66 C78 120.0(4) . . ?
C78 C66 H66 120.0 . . ?
C26 C67 H67 119.6 . . ?
C79 C67 C26 120.7(4) . . ?
C79 C67 H67 119.6 . . ?
C15 C68 H68 119.4 . . ?
C81 C68 C15 121.3(3) . . ?
C81 C68 H68 119.4 . . ?
C44 C69 H69 119.4 . . ?
C86 C69 C44 121.2(4) . . ?
C86 C69 H69 119.4 . . ?
C53 C70 H70 120.1 . . ?
C73 C70 C53 119.8(3) . . ?
C73 C70 H70 120.1 . . ?
C58 C71 H71 120.1 . . ?
C58 C71 C79 119.9(4) . . ?
C79 C71 H71 120.1 . . ?
C64 C72 H72 120.7 . . ?
C64 C72 C81 118.5(4) . . ?
C81 C72 H72 120.7 . . ?
C60 C73 H73 119.7 . . ?
C70 C73 C60 120.7(3) . . ?
C70 C73 H73 119.7 . . ?
C63 C74 H74 120.3 . . ?
C84 C74 C63 119.4(5) . . ?
C84 C74 H74 120.3 . . ?
C36 C75 H75 119.8 . . ?
C36 C75 C88 120.4(4) . . ?
C88 C75 H75 119.8 . . ?
C40 C76 H76 120.6 . . ?
C87 C76 C40 118.7(5) . . ?
C87 C76 H76 120.6 . . ?
C51 C77 H77 120.3 . . ?
C82 C77 C51 119.5(3) . . ?
C82 C77 H77 120.3 . . ?
C66 C78 H78 119.7 . . ?
C84 C78 C66 120.7(4) . . ?
C84 C78 H78 119.7 . . ?
C67 C79 C71 119.3(4) . . ?
C67 C79 H79 120.4 . . ?
C71 C79 H79 120.4 . . ?
C56 C80 H80 120.4 . . ?
C61 C80 C56 119.1(4) . . ?
C61 C80 H80 120.4 . . ?
C68 C81 H81 119.7 . . ?
C72 C81 C68 120.7(4) . . ?
C72 C81 H81 119.7 . . ?
C54 C82 C77 120.2(3) . . ?
C54 C82 H82 119.9 . . ?
C77 C82 H82 119.9 . . ?
C65 C83 H83 119.7 . . ?
C90 C83 C65 120.7(5) . . ?
C90 C83 H83 119.7 . . ?
C74 C84 H84 119.9 . . ?
C78 C84 C74 120.3(4) . . ?
C78 C84 H84 119.9 . . ?
C44 C85 H85 119.4 . . ?
C44 C85 C91 121.3(4) . . ?
C91 C85 H85 119.4 . . ?
C69 C86 H86 120.0 . . ?
C89 C86 C69 120.1(5) . . ?
C89 C86 H86 120.0 . . ?
C76 C87 H87 119.2 . . ?
C88 C87 C76 121.7(4) . . ?
C88 C87 H87 119.2 . . ?
C75 C88 H88 120.4 . . ?
C87 C88 C75 119.3(5) . . ?
C87 C88 H88 120.4 . . ?
C86 C89 H89 120.0 . . ?
C86 C89 C91 120.0(5) . . ?
C91 C89 H89 120.0 . . ?
C83 C90 H90 120.5 . . ?
C83 C90 C93 119.1(5) . . ?
C93 C90 H90 120.5 . . ?
C85 C91 H91 119.9 . . ?
C89 C91 C85 120.2(5) . . ?
C89 C91 H91 119.9 . . ?
C45 C92 H92 119.4 . . ?
C45 C92 C93 121.2(5) . . ?
C93 C92 H92 119.4 . . ?
C90 C93 C92 120.1(5) . . ?
C90 C93 H93 119.9 . . ?
C92 C93 H93 119.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C4 C42 C50 179.2(3) . . . . ?
P1 C4 C52 C57 -179.0(3) . . . . ?
P1 C13 C34 C39 175.0(2) . . . . ?
P1 C28 C30 C31 178.5(2) . . . . ?
O1 P1 C4 C42 -120.8(3) . . . . ?
O1 P1 C4 C52 57.5(3) . . . . ?
O1 P1 C13 C12 -172.4(2) . . . . ?
O1 P1 C13 C34 11.6(3) . . . . ?
O1 P1 C28 C16 -161.1(3) . . . . ?
O1 P1 C28 C30 19.8(3) . . . . ?
N1 C2 C25 C16 177.9(3) . . . . ?
N1 C2 C31 C30 -177.3(3) . . . . ?
N1 C6 C21 C24 -5.8(4) . . . . ?
N1 C6 C21 C56 177.4(3) . . . . ?
N1 C6 C49 C61 -177.5(3) . . . . ?
N1 C11 C20 C38 176.0(3) . . . . ?
N2 C7 C19 C17 -7.6(4) . . . . ?
N2 C7 C19 C46 178.9(3) . . . . ?
N2 C7 C43 C48 -179.1(3) . . . . ?
N2 C18 C32 C12 176.0(3) . . . . ?
N2 C18 C39 C34 -175.0(3) . . . . ?
N2 C35 C60 C73 177.5(3) . . . . ?
N3 C3 C41 C59 -178.5(3) . . . . ?
N3 C8 C22 C10 -11.3(5) . . . . ?
N3 C8 C22 C51 175.3(3) . . . . ?
N3 C8 C54 C82 -176.9(4) . . . . ?
N3 C23 C50 C42 -179.6(3) . . . . ?
N3 C23 C57 C52 179.8(3) . . . . ?
C1 C3 C41 C59 0.6(5) . . . . ?
C1 C10 C22 C8 37.3(4) . . . . ?
C1 C10 C22 C51 -149.6(3) . . . . ?
C1 C10 C45 C65 30.1(4) . . . . ?
C1 C10 C45 C92 -151.5(4) . . . . ?
C1 C10 C47 C63 55.9(4) . . . . ?
C1 C10 C47 C66 -127.7(3) . . . . ?
C1 C27 C55 C59 2.5(5) . . . . ?
C2 N1 C6 C21 175.8(3) . . . . ?
C2 N1 C6 C49 -5.5(4) . . . . ?
C2 N1 C11 C5 -179.8(3) . . . . ?
C2 N1 C11 C20 -0.5(4) . . . . ?
C3 N3 C8 C22 -20.2(4) . . . . ?
C3 N3 C8 C54 160.8(3) . . . . ?
C3 N3 C23 C50 92.5(4) . . . . ?
C3 N3 C23 C57 -87.9(4) . . . . ?
C3 C1 C10 C22 -35.9(4) . . . . ?
C3 C1 C10 C45 80.2(3) . . . . ?
C3 C1 C10 C47 -156.7(3) . . . . ?
C3 C1 C27 C55 -3.3(5) . . . . ?
C3 C41 C59 C55 -1.5(6) . . . . ?
C4 P1 C13 C12 63.0(3) . . . . ?
C4 P1 C13 C34 -113.0(2) . . . . ?
C4 P1 C28 C16 -37.3(3) . . . . ?
C4 P1 C28 C30 143.5(3) . . . . ?
C4 C42 C50 C23 -1.0(6) . . . . ?
C4 C52 C57 C23 0.5(5) . . . . ?
C5 C9 C37 C38 -2.3(5) . . . . ?
C5 C11 C20 C38 -4.8(4) . . . . ?
C5 C24 C36 C40 51.5(4) . . . . ?
C5 C24 C36 C75 -134.0(3) . . . . ?
C5 C24 C44 C69 51.0(4) . . . . ?
C5 C24 C44 C85 -128.7(3) . . . . ?
C6 N1 C2 C25 -91.5(4) . . . . ?
C6 N1 C2 C31 86.1(4) . . . . ?
C6 N1 C11 C5 25.3(4) . . . . ?
C6 N1 C11 C20 -155.4(3) . . . . ?
C6 C21 C24 C5 38.6(4) . . . . ?
C6 C21 C24 C36 160.5(3) . . . . ?
C6 C21 C24 C44 -76.7(3) . . . . ?
C6 C21 C56 C80 0.5(5) . . . . ?
C6 C49 C61 C80 -0.2(6) . . . . ?
C7 N2 C18 C32 86.8(4) . . . . ?
C7 N2 C18 C39 -94.4(4) . . . . ?
C7 N2 C35 C33 26.6(4) . . . . ?
C7 N2 C35 C60 -153.0(3) . . . . ?
C7 C19 C46 C62 0.6(5) . . . . ?
C7 C43 C48 C62 -0.3(5) . . . . ?
C8 N3 C3 C1 21.8(4) . . . . ?
C8 N3 C3 C41 -159.1(3) . . . . ?
C8 N3 C23 C50 -102.4(4) . . . . ?
C8 N3 C23 C57 77.2(4) . . . . ?
C8 C22 C51 C77 3.7(6) . . . . ?
C8 C54 C82 C77 -0.3(6) . . . . ?
C9 C5 C11 N1 -175.0(3) . . . . ?
C9 C5 C11 C20 5.7(4) . . . . ?
C9 C5 C24 C21 145.9(3) . . . . ?
C9 C5 C24 C36 26.2(4) . . . . ?
C9 C5 C24 C44 -96.4(3) . . . . ?
C9 C37 C38 C20 3.3(5) . . . . ?
C10 C1 C3 N3 8.7(4) . . . . ?
C10 C1 C3 C41 -170.4(3) . . . . ?
C10 C1 C27 C55 168.5(3) . . . . ?
C10 C22 C51 C77 -169.5(4) . . . . ?
C10 C45 C65 C83 179.3(3) . . . . ?
C10 C45 C92 C93 -178.5(5) . . . . ?
C10 C47 C63 C74 175.6(3) . . . . ?
C10 C47 C66 C78 -175.6(3) . . . . ?
C11 N1 C2 C25 113.2(3) . . . . ?
C11 N1 C2 C31 -69.2(4) . . . . ?
C11 N1 C6 C21 -28.8(4) . . . . ?
C11 N1 C6 C49 149.9(3) . . . . ?
C11 C5 C9 C37 -2.2(5) . . . . ?
C11 C5 C24 C21 -41.7(3) . . . . ?
C11 C5 C24 C36 -161.4(3) . . . . ?
C11 C5 C24 C44 76.0(3) . . . . ?
C11 C20 C38 C37 0.2(5) . . . . ?
C12 C13 C34 C39 -1.2(4) . . . . ?
C13 P1 C4 C42 3.1(3) . . . . ?
C13 P1 C4 C52 -178.7(3) . . . . ?
C13 P1 C28 C16 75.1(3) . . . . ?
C13 P1 C28 C30 -104.1(3) . . . . ?
C13 C12 C32 C18 -0.3(5) . . . . ?
C13 C34 C39 C18 -1.8(5) . . . . ?
C14 C17 C19 C7 162.5(3) . . . . ?
C14 C17 C19 C46 -24.4(4) . . . . ?
C14 C17 C33 C35 -165.3(3) . . . . ?
C14 C17 C33 C53 24.5(4) . . . . ?
C14 C26 C67 C79 1.0(6) . . . . ?
C14 C58 C71 C79 0.3(6) . . . . ?
C15 C17 C19 C7 -74.4(3) . . . . ?
C15 C17 C19 C46 98.7(3) . . . . ?
C15 C17 C33 C35 71.8(3) . . . . ?
C15 C17 C33 C53 -98.5(4) . . . . ?
C15 C29 C64 C72 0.2(6) . . . . ?
C15 C68 C81 C72 1.4(7) . . . . ?
C16 C28 C30 C31 -0.7(5) . . . . ?
C17 C14 C26 C67 178.1(3) . . . . ?
C17 C14 C58 C71 -178.7(3) . . . . ?
C17 C15 C29 C64 178.6(3) . . . . ?
C17 C15 C68 C81 -179.4(4) . . . . ?
C17 C19 C46 C62 -172.4(3) . . . . ?
C17 C33 C35 N2 12.3(4) . . . . ?
C17 C33 C35 C60 -168.0(3) . . . . ?
C17 C33 C53 C70 168.9(3) . . . . ?
C18 N2 C7 C19 159.2(3) . . . . ?
C18 N2 C7 C43 -19.8(5) . . . . ?
C18 N2 C35 C33 -161.5(3) . . . . ?
C18 N2 C35 C60 18.9(5) . . . . ?
C19 C7 C43 C48 2.0(5) . . . . ?
C19 C17 C33 C35 -44.1(4) . . . . ?
C19 C17 C33 C53 145.7(3) . . . . ?
C19 C46 C62 C48 1.0(5) . . . . ?
C21 C6 C49 C61 1.1(5) . . . . ?
C21 C24 C36 C40 -67.4(4) . . . . ?
C21 C24 C36 C75 107.1(4) . . . . ?
C21 C24 C44 C69 167.0(3) . . . . ?
C21 C24 C44 C85 -12.7(4) . . . . ?
C21 C56 C80 C61 0.4(6) . . . . ?
C22 C8 C54 C82 4.2(6) . . . . ?
C22 C10 C45 C65 147.3(3) . . . . ?
C22 C10 C45 C92 -34.4(5) . . . . ?
C22 C10 C47 C63 -64.8(4) . . . . ?
C22 C10 C47 C66 111.6(3) . . . . ?
C22 C51 C77 C82 0.1(6) . . . . ?
C23 N3 C3 C1 -173.3(3) . . . . ?
C23 N3 C3 C41 5.8(5) . . . . ?
C23 N3 C8 C22 174.9(3) . . . . ?
C23 N3 C8 C54 -4.0(5) . . . . ?
C24 C5 C9 C37 170.1(3) . . . . ?
C24 C5 C11 N1 12.2(4) . . . . ?
C24 C5 C11 C20 -167.1(3) . . . . ?
C24 C21 C56 C80 -176.1(3) . . . . ?
C24 C36 C40 C76 174.7(3) . . . . ?
C24 C36 C75 C88 -174.2(4) . . . . ?
C24 C44 C69 C86 179.3(3) . . . . ?
C24 C44 C85 C91 -179.8(3) . . . . ?
C25 C2 C31 C30 0.3(5) . . . . ?
C25 C16 C28 P1 -177.8(3) . . . . ?
C25 C16 C28 C30 1.3(5) . . . . ?
C26 C14 C17 C15 4.2(4) . . . . ?
C26 C14 C17 C19 124.8(3) . . . . ?
C26 C14 C17 C33 -116.3(3) . . . . ?
C26 C14 C58 C71 0.0(5) . . . . ?
C26 C67 C79 C71 -0.7(7) . . . . ?
C27 C1 C3 N3 -179.2(3) . . . . ?
C27 C1 C3 C41 1.7(5) . . . . ?
C27 C1 C10 C22 152.4(3) . . . . ?
C27 C1 C10 C45 -91.5(3) . . . . ?
C27 C1 C10 C47 31.6(4) . . . . ?
C27 C55 C59 C41 -0.1(5) . . . . ?
C28 P1 C4 C42 116.8(3) . . . . ?
C28 P1 C4 C52 -64.9(3) . . . . ?
C28 P1 C13 C12 -49.1(3) . . . . ?
C28 P1 C13 C34 134.9(2) . . . . ?
C28 C16 C25 C2 -1.1(5) . . . . ?
C28 C30 C31 C2 0.0(5) . . . . ?
C29 C15 C17 C14 95.6(4) . . . . ?
C29 C15 C17 C19 -26.8(4) . . . . ?
C29 C15 C17 C33 -142.2(3) . . . . ?
C29 C15 C68 C81 0.5(6) . . . . ?
C29 C64 C72 C81 1.7(6) . . . . ?
C31 C2 C25 C16 0.3(5) . . . . ?
C32 C12 C13 P1 -173.7(2) . . . . ?
C32 C12 C13 C34 2.3(4) . . . . ?
C32 C18 C39 C34 3.8(5) . . . . ?
C33 C17 C19 C7 41.5(4) . . . . ?
C33 C17 C19 C46 -145.4(3) . . . . ?
C33 C35 C60 C73 -2.2(5) . . . . ?
C33 C53 C70 C73 -0.7(6) . . . . ?
C35 N2 C7 C19 -29.1(4) . . . . ?
C35 N2 C7 C43 151.9(3) . . . . ?
C35 N2 C18 C32 -84.8(4) . . . . ?
C35 N2 C18 C39 94.0(3) . . . . ?
C35 C33 C53 C70 -1.4(5) . . . . ?
C35 C60 C73 C70 0.0(6) . . . . ?
C36 C24 C44 C69 -71.9(4) . . . . ?
C36 C24 C44 C85 108.4(4) . . . . ?
C36 C40 C76 C87 -0.4(6) . . . . ?
C36 C75 C88 C87 -0.4(7) . . . . ?
C39 C18 C32 C12 -2.7(5) . . . . ?
C40 C36 C75 C88 0.3(6) . . . . ?
C40 C76 C87 C88 0.2(8) . . . . ?
C42 C4 C52 C57 -0.7(5) . . . . ?
C43 C7 C19 C17 171.4(3) . . . . ?
C43 C7 C19 C46 -2.1(5) . . . . ?
C43 C48 C62 C46 -1.2(5) . . . . ?
C44 C24 C36 C40 170.9(3) . . . . ?
C44 C24 C36 C75 -14.7(5) . . . . ?
C44 C69 C86 C89 0.6(7) . . . . ?
C44 C85 C91 C89 0.3(7) . . . . ?
C45 C10 C22 C8 -78.8(3) . . . . ?
C45 C10 C22 C51 94.3(4) . . . . ?
C45 C10 C47 C63 176.3(3) . . . . ?
C45 C10 C47 C66 -7.3(4) . . . . ?
C45 C65 C83 C90 0.7(7) . . . . ?
C45 C92 C93 C90 -2.2(10) . . . . ?
C47 C10 C22 C8 159.5(3) . . . . ?
C47 C10 C22 C51 -27.3(4) . . . . ?
C47 C10 C45 C65 -92.7(4) . . . . ?
C47 C10 C45 C92 85.6(4) . . . . ?
C47 C63 C74 C84 -0.6(6) . . . . ?
C47 C66 C78 C84 0.8(7) . . . . ?
C49 C6 C21 C24 175.5(3) . . . . ?
C49 C6 C21 C56 -1.2(5) . . . . ?
C49 C61 C80 C56 -0.5(7) . . . . ?
C50 C23 C57 C52 -0.6(5) . . . . ?
C51 C77 C82 C54 -1.9(7) . . . . ?
C52 C4 C42 C50 0.9(5) . . . . ?
C53 C33 C35 N2 -176.9(3) . . . . ?
C53 C33 C35 C60 2.8(5) . . . . ?
C53 C70 C73 C60 1.4(6) . . . . ?
C54 C8 C22 C10 167.6(3) . . . . ?
C54 C8 C22 C51 -5.8(5) . . . . ?
C56 C21 C24 C5 -144.9(3) . . . . ?
C56 C21 C24 C36 -22.9(4) . . . . ?
C56 C21 C24 C44 99.9(4) . . . . ?
C57 C23 C50 C42 0.8(5) . . . . ?
C58 C14 C17 C15 -177.2(3) . . . . ?
C58 C14 C17 C19 -56.6(4) . . . . ?
C58 C14 C17 C33 62.3(4) . . . . ?
C58 C14 C26 C67 -0.6(5) . . . . ?
C58 C71 C79 C67 0.1(7) . . . . ?
C63 C47 C66 C78 0.9(5) . . . . ?
C63 C74 C84 C78 2.2(6) . . . . ?
C64 C72 C81 C68 -2.5(7) . . . . ?
C65 C45 C92 C93 -0.1(8) . . . . ?
C65 C83 C90 C93 -3.1(8) . . . . ?
C66 C47 C63 C74 -1.0(5) . . . . ?
C66 C78 C84 C74 -2.4(7) . . . . ?
C68 C15 C17 C14 -84.6(4) . . . . ?
C68 C15 C17 C19 153.0(3) . . . . ?
C68 C15 C17 C33 37.6(4) . . . . ?
C68 C15 C29 C64 -1.2(5) . . . . ?
C69 C44 C85 C91 0.6(6) . . . . ?
C69 C86 C89 C91 0.4(7) . . . . ?
C75 C36 C40 C76 0.1(6) . . . . ?
C76 C87 C88 C75 0.2(8) . . . . ?
C83 C90 C93 C92 3.8(10) . . . . ?
C85 C44 C69 C86 -1.0(5) . . . . ?
C86 C89 C91 C85 -0.8(8) . . . . ?
C92 C45 C65 C83 0.9(6) . . . . ?

_platon_squeeze_details          ?
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 -0.013 0.000 0.500 1029 186 ' '
2 0.157 0.068 0.905 14 0 ' '
3 0.229 0.917 0.025 7 0 ' '
4 0.400 0.444 0.897 9 0 ' '
5 0.600 0.556 0.103 9 0 ' '
6 0.771 0.083 0.975 7 0 ' '
7 0.843 0.932 0.095 14 0 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_preparation       Luminescent
