# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# 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_1_pl
_database_code_depnum_ccdc_archive 'CCDC 2287105'
loop_
_audit_author_name
_audit_author_address
'Hui Xu'
;Heilongjiang University
China
;
_audit_update_record             
;
2023-08-06 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_audit_creation_date             2021-03-31
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H39 N O3 P2'
_chemical_formula_sum            'C55 H39 N O3 P2'
_chemical_formula_weight         823.81
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   17.20(3)
_cell_length_b                   15.38(3)
_cell_length_c                   18.04(3)
_cell_angle_alpha                90
_cell_angle_beta                 107.47(4)
_cell_angle_gamma                90
_cell_volume                     4552(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3016
_cell_measurement_temperature    304(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.37
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_correction_T_min  0.3372
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1619 before and 0.1147 after correction.
The Ratio of minimum to maximum transmission is 0.4521.
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    1.202
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1720
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2469
_diffrn_reflns_av_unetI/netI     0.2488
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            44332
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.207
_diffrn_reflns_theta_min         1.953
_diffrn_ambient_temperature      304.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3331
_reflns_number_total             11215
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_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         0.577
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.921
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         11070
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2781
_refine_ls_R_factor_gt           0.0903
_refine_ls_restrained_S_all      0.921
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1141P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2008
_refine_ls_wR_factor_ref         0.2989
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00X(H00X), C00Y(H00Y), C012(H012), C017(H017), C01A(H01A), C01H(H01H),
 C01K(H01K), C01N(H01N), C01P(H01P), C01Q(H01Q), C01T(H01T), C01X(H01X),
 C021(H021), C022(H022), C023(H023), C024(H024), C028(H028), C02A(H02A),
 C02B(H02B), C02D(H02D), C02H(H02H), C02K(H02K), C02L(H02L), C02O(H02O),
 C02P(H02P), C02Q(H02Q), C02T(H02T), C41(H41), C02U(H02U), C02Y(H02Y), C43(H43),
  C02Z(H02Z), C030(H030), C031(H031), C032(H032), C033(H033), C038(H038),
 C03B(H03B), C03D(H03D)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
P001 P 0.55780(7) 0.79794(8) -0.22181(8) 0.0463(4) Uani 1 1 d . . . . .
P003 P -0.07430(8) 0.76814(10) -0.56878(9) 0.0589(4) Uani 1 1 d . . . . .
O005 O 0.62939(18) 0.8602(2) -0.20026(19) 0.0588(10) Uani 1 1 d . . . . .
O009 O -0.14017(19) 0.8235(2) -0.6234(2) 0.0764(12) Uani 1 1 d . . . . .
O10 O 0.2431(3) 0.6412(3) -0.2784(3) 0.1008(15) Uani 1 1 d . . . . .
N00A N 0.2629(2) 0.9447(2) -0.4779(2) 0.0517(11) Uani 1 1 d . . . . .
C00D C 0.1846(3) 0.9033(3) -0.4985(3) 0.0457(12) Uani 1 1 d . . . . .
C00P C 0.3304(3) 0.9110(3) -0.4157(3) 0.0459(12) Uani 1 1 d . . . . .
C00Q C 0.3208(2) 0.8381(3) -0.3713(3) 0.0412(11) Uani 1 1 d . . . . .
C00V C 0.2376(3) 0.7888(3) -0.3872(3) 0.0421(12) Uani 1 1 d . . . . .
C00X C 0.0939(3) 0.7894(3) -0.4804(3) 0.0503(13) Uani 1 1 d . . . . .
H00X H 0.086060 0.740608 -0.452974 0.060 Uiso 1 1 calc R U . . .
C00Y C 0.4101(3) 0.9505(3) -0.3987(3) 0.0501(13) Uani 1 1 d . . . . .
H00Y H 0.417251 0.998669 -0.427208 0.060 Uiso 1 1 calc R U . . .
C00Z C 0.2535(3) 0.6923(3) -0.4039(3) 0.0517(13) Uani 1 1 d . . . . .
C012 C 0.1177(3) 0.9377(3) -0.5599(3) 0.0594(15) Uani 1 1 d . . . . .
H012 H 0.125032 0.987379 -0.586444 0.071 Uiso 1 1 calc R U . . .
C013 C 0.5214(3) 0.7697(4) -0.1386(3) 0.0531(13) Uani 1 1 d . . . . .
C015 C 0.2074(3) 0.7924(4) -0.3143(3) 0.0509(13) Uani 1 1 d . . . . .
C016 C 0.5833(3) 0.6941(3) -0.2588(3) 0.0492(13) Uani 1 1 d . . . . .
C017 C 0.2758(3) 1.1038(4) -0.4861(4) 0.0660(16) Uani 1 1 d . . . . .
H017 H 0.261618 1.109680 -0.440479 0.079 Uiso 1 1 calc R U . . .
C01A C 0.0411(3) 0.8965(3) -0.5800(3) 0.0620(15) Uani 1 1 d . . . . .
H01A H -0.001365 0.920125 -0.619660 0.074 Uiso 1 1 calc R U . . .
C01C C -0.0645(3) 0.6617(3) -0.6116(3) 0.0591(14) Uani 1 1 d . . . . .
C01E C 0.0263(3) 0.8202(3) -0.5418(3) 0.0552(14) Uani 1 1 d . . . . .
C01H C 0.6660(3) 0.6690(4) -0.2337(3) 0.0634(15) Uani 1 1 d . . . . .
H01H H 0.704673 0.706875 -0.203147 0.076 Uiso 1 1 calc R U . . .
C01K C 0.2939(3) 1.0133(4) -0.5909(4) 0.0728(17) Uani 1 1 d . . . . .
H01K H 0.293691 0.958697 -0.613007 0.087 Uiso 1 1 calc R U . . .
C01N C 0.2699(3) 0.6688(4) -0.4738(4) 0.0682(16) Uani 1 1 d . . . . .
H01N H 0.267440 0.711642 -0.510808 0.082 Uiso 1 1 calc R U . . .
C01P C 0.1735(3) 0.8706(4) -0.2950(3) 0.0740(17) Uani 1 1 d . . . . .
H01P H 0.169855 0.919415 -0.326246 0.089 Uiso 1 1 calc R U . . .
C01Q C 0.5246(3) 0.6365(4) -0.3061(3) 0.0774(18) Uani 1 1 d . . . . .
H01Q H 0.469864 0.652236 -0.323389 0.093 Uiso 1 1 calc R U . . .
C01R C 0.2577(3) 0.6257(4) -0.3493(4) 0.0665(16) Uani 1 1 d . . . . .
C01S C -0.0927(3) 0.7409(4) -0.4766(3) 0.0623(15) Uani 1 1 d . . . . .
C01T C 0.6910(4) 0.5874(4) -0.2542(4) 0.0825(19) Uani 1 1 d . . . . .
H01T H 0.745709 0.571581 -0.236687 0.099 Uiso 1 1 calc R U . . .
C01W C 0.2110(3) 0.7205(5) -0.2649(3) 0.0749(18) Uani 1 1 d . . . . .
C01X C 0.6342(5) 0.5309(4) -0.3006(4) 0.092(2) Uani 1 1 d . . . . .
H01X H 0.650635 0.477491 -0.314706 0.111 Uiso 1 1 calc R U . . .
C021 C -0.1228(4) 0.6351(4) -0.6797(4) 0.0845(19) Uani 1 1 d . . . . .
H021 H -0.165622 0.672145 -0.703913 0.101 Uiso 1 1 calc R U . . .
C022 C 0.4893(4) 0.6875(4) -0.1272(4) 0.0844(19) Uani 1 1 d . . . . .
H022 H 0.486940 0.642827 -0.162551 0.101 Uiso 1 1 calc R U . . .
C023 C -0.0551(5) 0.4971(5) -0.6784(5) 0.100(2) Uani 1 1 d . . . . .
H023 H -0.051925 0.443684 -0.701430 0.120 Uiso 1 1 calc R U . . .
C024 C 0.2965(4) 1.1774(4) -0.5227(5) 0.096(2) Uani 1 1 d . . . . .
H024 H 0.299691 1.231940 -0.499641 0.116 Uiso 1 1 calc R U . . .
C028 C -0.0591(4) 0.7873(5) -0.4069(4) 0.097(2) Uani 1 1 d . . . . .
H028 H -0.026298 0.835313 -0.407344 0.116 Uiso 1 1 calc R U . . .
C02A C 0.2789(4) 0.5395(4) -0.3638(5) 0.098(2) Uani 1 1 d . . . . .
H02A H 0.282246 0.496335 -0.326909 0.118 Uiso 1 1 calc R U . . .
C02B C 0.2943(4) 0.5200(4) -0.4323(6) 0.103(3) Uani 1 1 d . . . . .
H02B H 0.308142 0.463256 -0.441036 0.123 Uiso 1 1 calc R U . . .
C02D C 0.5260(4) 0.8338(4) -0.0822(4) 0.092(2) Uani 1 1 d . . . . .
H02D H 0.547989 0.887850 -0.087498 0.110 Uiso 1 1 calc R U . . .
C02H C -0.1433(4) 0.6701(4) -0.4714(4) 0.0775(18) Uani 1 1 d . . . . .
H02H H -0.166714 0.637168 -0.515705 0.093 Uiso 1 1 calc R U . . .
C02K C 0.5501(4) 0.5551(4) -0.3266(4) 0.099(2) Uani 1 1 d . . . . .
H02K H 0.511841 0.516851 -0.357177 0.119 Uiso 1 1 calc R U . . .
C02L C 0.3114(4) 1.0878(7) -0.6293(4) 0.098(2) Uani 1 1 d . . . . .
H02L H 0.321909 1.083523 -0.676823 0.117 Uiso 1 1 calc R U . . .
C02O C 0.1449(4) 0.8752(6) -0.2286(4) 0.099(2) Uani 1 1 d . . . . .
H02O H 0.124117 0.926907 -0.215753 0.119 Uiso 1 1 calc R U . . .
C02P C 0.1487(5) 0.8007(8) -0.1831(4) 0.118(3) Uani 1 1 d . . . . .
H02P H 0.128595 0.802497 -0.140683 0.141 Uiso 1 1 calc R U . . .
C02Q C 0.3121(4) 1.1680(6) -0.5927(6) 0.116(4) Uani 1 1 d . . . . .
H02Q H 0.323704 1.217613 -0.616989 0.140 Uiso 1 1 calc R U . . .
C40 C 0.1717(3) 0.8278(3) -0.4584(3) 0.0434(12) Uani 1 1 d . . . . .
C02T C 0.2897(4) 0.5832(4) -0.4896(4) 0.091(2) Uani 1 1 d . . . . .
H02T H 0.299389 0.569238 -0.536204 0.109 Uiso 1 1 calc R U . . .
C41 C 0.3890(3) 0.8072(3) -0.3113(3) 0.0435(12) Uani 1 1 d . . . . .
H41 H 0.381365 0.760685 -0.281313 0.052 Uiso 1 1 calc R U . . .
C02U C -0.1596(5) 0.6476(5) -0.4020(5) 0.100(2) Uani 1 1 d . . . . .
H02U H -0.194049 0.601097 -0.401532 0.120 Uiso 1 1 calc R U . . .
C42 C 0.4683(3) 0.8435(3) -0.2946(3) 0.0420(12) Uani 1 1 d . . . . .
C02Y C -0.0011(4) 0.6025(4) -0.5766(4) 0.093(2) Uani 1 1 d . . . . .
H02Y H 0.038321 0.618275 -0.530849 0.112 Uiso 1 1 calc R U . . .
C43 C 0.4772(3) 0.9172(3) -0.3396(3) 0.0460(12) Uani 1 1 d . . . . .
H43 H 0.527969 0.943498 -0.329868 0.055 Uiso 1 1 calc R U . . .
C02Z C 0.4643(5) 0.7366(7) -0.0088(5) 0.114(3) Uani 1 1 d . . . . .
H02Z H 0.444422 0.726312 0.032970 0.137 Uiso 1 1 calc R U . . .
C44 C 0.2768(3) 1.0211(3) -0.5197(3) 0.0505(13) Uani 1 1 d . . . . .
C030 C -0.0732(4) 0.7639(7) -0.3374(4) 0.124(3) Uani 1 1 d . . . . .
H030 H -0.047994 0.794985 -0.292405 0.149 Uiso 1 1 calc R U . . .
C031 C 0.0037(5) 0.5208(5) -0.6091(5) 0.109(3) Uani 1 1 d . . . . .
H031 H 0.045507 0.482628 -0.584853 0.131 Uiso 1 1 calc R U . . .
C032 C 0.4980(6) 0.8180(5) -0.0176(5) 0.128(3) Uani 1 1 d . . . . .
H032 H 0.501784 0.861394 0.019279 0.153 Uiso 1 1 calc R U . . .
C033 C 0.1818(5) 0.7254(6) -0.2003(4) 0.111(3) Uani 1 1 d . . . . .
H033 H 0.184928 0.676761 -0.168875 0.133 Uiso 1 1 calc R U . . .
C038 C 0.4610(4) 0.6730(6) -0.0624(5) 0.108(3) Uani 1 1 d . . . . .
H038 H 0.439718 0.618866 -0.056108 0.129 Uiso 1 1 calc R U . . .
C03B C -0.1178(5) 0.5540(5) -0.7121(4) 0.108(3) Uani 1 1 d . . . . .
H03B H -0.157536 0.537772 -0.757492 0.129 Uiso 1 1 calc R U . . .
C03D C -0.1247(5) 0.6943(6) -0.3341(5) 0.111(3) Uani 1 1 d . . . . .
H03D H -0.135141 0.679823 -0.287995 0.133 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P001 O005 1.515(4) . ?
P001 C013 1.842(6) . ?
P001 C016 1.834(6) . ?
P001 C42 1.836(5) . ?
P003 O009 1.520(4) . ?
P003 C01C 1.839(6) . ?
P003 C01E 1.835(6) . ?
P003 C01S 1.832(6) . ?
O10 C01R 1.397(7) . ?
O10 C01W 1.391(8) . ?
N00A C00D 1.434(6) . ?
N00A C00P 1.448(5) . ?
N00A C44 1.454(6) . ?
C00D C012 1.437(6) . ?
C00D C40 1.420(6) . ?
C00P C00Q 1.417(6) . ?
C00P C00Y 1.445(6) . ?
C00Q C00V 1.568(6) . ?
C00Q C41 1.418(6) . ?
C00V C00Z 1.555(7) . ?
C00V C015 1.554(7) . ?
C00V C40 1.556(6) . ?
C00X H00X 0.9300 . ?
C00X C01E 1.425(6) . ?
C00X C40 1.407(6) . ?
C00Y H00Y 0.9300 . ?
C00Y C43 1.412(6) . ?
C00Z C01N 1.419(7) . ?
C00Z C01R 1.408(7) . ?
C012 H012 0.9300 . ?
C012 C01A 1.407(7) . ?
C013 C022 1.420(8) . ?
C013 C02D 1.402(8) . ?
C015 C01P 1.424(7) . ?
C015 C01W 1.409(8) . ?
C016 C01H 1.411(7) . ?
C016 C01Q 1.419(7) . ?
C017 H017 0.9300 . ?
C017 C024 1.409(8) . ?
C017 C44 1.411(7) . ?
C01A H01A 0.9300 . ?
C01A C01E 1.422(7) . ?
C01C C021 1.394(7) . ?
C01C C02Y 1.415(7) . ?
C01H H01H 0.9300 . ?
C01H C01T 1.412(8) . ?
C01K H01K 0.9300 . ?
C01K C02L 1.418(9) . ?
C01K C44 1.406(8) . ?
C01N H01N 0.9300 . ?
C01N C02T 1.409(8) . ?
C01P H01P 0.9300 . ?
C01P C02O 1.426(8) . ?
C01Q H01Q 0.9300 . ?
C01Q C02K 1.412(8) . ?
C01R C02A 1.419(9) . ?
C01S C028 1.410(8) . ?
C01S C02H 1.414(8) . ?
C01T H01T 0.9300 . ?
C01T C01X 1.385(8) . ?
C01W C033 1.402(9) . ?
C01X H01X 0.9300 . ?
C01X C02K 1.429(8) . ?
C021 H021 0.9300 . ?
C021 C03B 1.391(9) . ?
C022 H022 0.9300 . ?
C022 C038 1.412(9) . ?
C023 H023 0.9300 . ?
C023 C031 1.399(9) . ?
C023 C03B 1.380(9) . ?
C024 H024 0.9300 . ?
C024 C02Q 1.376(11) . ?
C028 H028 0.9300 . ?
C028 C030 1.394(9) . ?
C02A H02A 0.9300 . ?
C02A C02B 1.373(10) . ?
C02B H02B 0.9300 . ?
C02B C02T 1.404(9) . ?
C02D H02D 0.9300 . ?
C02D C032 1.409(9) . ?
C02H H02H 0.9300 . ?
C02H C02U 1.406(8) . ?
C02K H02K 0.9300 . ?
C02L H02L 0.9300 . ?
C02L C02Q 1.397(10) . ?
C02O H02O 0.9300 . ?
C02O C02P 1.399(10) . ?
C02P H02P 0.9300 . ?
C02P C033 1.367(11) . ?
C02Q H02Q 0.9300 . ?
C02T H02T 0.9300 . ?
C41 H41 0.9300 . ?
C41 C42 1.420(6) . ?
C02U H02U 0.9300 . ?
C02U C03D 1.392(9) . ?
C42 C43 1.429(6) . ?
C02Y H02Y 0.9300 . ?
C02Y C031 1.399(9) . ?
C43 H43 0.9300 . ?
C02Z H02Z 0.9300 . ?
C02Z C032 1.409(10) . ?
C02Z C038 1.365(10) . ?
C030 H030 0.9300 . ?
C030 C03D 1.401(10) . ?
C031 H031 0.9300 . ?
C032 H032 0.9300 . ?
C033 H033 0.9300 . ?
C038 H038 0.9300 . ?
C03B H03B 0.9300 . ?
C03D H03D 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
O005 P001 C013 112.9(2) . . ?
O005 P001 C016 112.3(2) . . ?
O005 P001 C42 112.6(2) . . ?
C016 P001 C013 105.5(3) . . ?
C016 P001 C42 108.2(2) . . ?
C42 P001 C013 104.8(2) . . ?
O009 P003 C01C 111.8(2) . . ?
O009 P003 C01E 112.8(3) . . ?
O009 P003 C01S 114.7(2) . . ?
C01E P003 C01C 107.5(2) . . ?
C01S P003 C01C 103.9(3) . . ?
C01S P003 C01E 105.4(3) . . ?
C01W O10 C01R 120.0(5) . . ?
C00D N00A C00P 121.0(4) . . ?
C00D N00A C44 120.8(4) . . ?
C00P N00A C44 118.2(4) . . ?
N00A C00D C012 120.6(4) . . ?
C40 C00D N00A 120.6(4) . . ?
C40 C00D C012 118.8(4) . . ?
C00Q C00P N00A 121.2(4) . . ?
C00Q C00P C00Y 118.6(4) . . ?
C00Y C00P N00A 120.2(4) . . ?
C00P C00Q C00V 122.4(4) . . ?
C00P C00Q C41 119.1(4) . . ?
C41 C00Q C00V 118.6(4) . . ?
C00Z C00V C00Q 107.0(4) . . ?
C00Z C00V C40 109.6(4) . . ?
C015 C00V C00Q 110.3(4) . . ?
C015 C00V C00Z 108.8(4) . . ?
C015 C00V C40 109.8(4) . . ?
C40 C00V C00Q 111.3(4) . . ?
C01E C00X H00X 117.8 . . ?
C40 C00X H00X 117.8 . . ?
C40 C00X C01E 124.3(5) . . ?
C00P C00Y H00Y 119.5 . . ?
C43 C00Y C00P 121.0(4) . . ?
C43 C00Y H00Y 119.5 . . ?
C01N C00Z C00V 120.7(4) . . ?
C01R C00Z C00V 122.2(5) . . ?
C01R C00Z C01N 117.0(5) . . ?
C00D C012 H012 119.9 . . ?
C01A C012 C00D 120.2(5) . . ?
C01A C012 H012 119.9 . . ?
C022 C013 P001 124.8(5) . . ?
C02D C013 P001 117.8(4) . . ?
C02D C013 C022 117.4(6) . . ?
C01P C015 C00V 120.2(5) . . ?
C01W C015 C00V 123.0(5) . . ?
C01W C015 C01P 116.8(6) . . ?
C01H C016 P001 116.7(4) . . ?
C01H C016 C01Q 119.3(5) . . ?
C01Q C016 P001 123.9(4) . . ?
C024 C017 H017 120.5 . . ?
C024 C017 C44 119.0(6) . . ?
C44 C017 H017 120.5 . . ?
C012 C01A H01A 118.8 . . ?
C012 C01A C01E 122.5(4) . . ?
C01E C01A H01A 118.8 . . ?
C021 C01C P003 119.9(4) . . ?
C021 C01C C02Y 117.2(5) . . ?
C02Y C01C P003 122.8(4) . . ?
C00X C01E P003 123.0(4) . . ?
C01A C01E P003 121.6(4) . . ?
C01A C01E C00X 115.4(4) . . ?
C016 C01H H01H 119.5 . . ?
C016 C01H C01T 121.1(5) . . ?
C01T C01H H01H 119.5 . . ?
C02L C01K H01K 119.6 . . ?
C44 C01K H01K 119.6 . . ?
C44 C01K C02L 120.7(6) . . ?
C00Z C01N H01N 118.6 . . ?
C02T C01N C00Z 122.9(6) . . ?
C02T C01N H01N 118.6 . . ?
C015 C01P H01P 119.5 . . ?
C015 C01P C02O 121.1(6) . . ?
C02O C01P H01P 119.5 . . ?
C016 C01Q H01Q 120.3 . . ?
C02K C01Q C016 119.3(5) . . ?
C02K C01Q H01Q 120.3 . . ?
O10 C01R C00Z 122.1(5) . . ?
O10 C01R C02A 117.0(6) . . ?
C00Z C01R C02A 120.9(7) . . ?
C028 C01S P003 123.8(5) . . ?
C028 C01S C02H 115.3(6) . . ?
C02H C01S P003 120.9(5) . . ?
C01H C01T H01T 120.0 . . ?
C01X C01T C01H 120.0(6) . . ?
C01X C01T H01T 120.0 . . ?
O10 C01W C015 121.5(6) . . ?
O10 C01W C033 116.9(7) . . ?
C033 C01W C015 121.7(7) . . ?
C01T C01X H01X 120.1 . . ?
C01T C01X C02K 119.8(6) . . ?
C02K C01X H01X 120.1 . . ?
C01C C021 H021 119.5 . . ?
C03B C021 C01C 121.0(6) . . ?
C03B C021 H021 119.5 . . ?
C013 C022 H022 119.8 . . ?
C038 C022 C013 120.5(7) . . ?
C038 C022 H022 119.8 . . ?
C031 C023 H023 120.4 . . ?
C03B C023 H023 120.4 . . ?
C03B C023 C031 119.2(7) . . ?
C017 C024 H024 120.3 . . ?
C02Q C024 C017 119.5(7) . . ?
C02Q C024 H024 120.3 . . ?
C01S C028 H028 118.8 . . ?
C030 C028 C01S 122.3(7) . . ?
C030 C028 H028 118.8 . . ?
C01R C02A H02A 120.0 . . ?
C02B C02A C01R 120.0(7) . . ?
C02B C02A H02A 120.0 . . ?
C02A C02B H02B 119.1 . . ?
C02A C02B C02T 121.8(7) . . ?
C02T C02B H02B 119.1 . . ?
C013 C02D H02D 119.3 . . ?
C013 C02D C032 121.4(6) . . ?
C032 C02D H02D 119.3 . . ?
C01S C02H H02H 118.6 . . ?
C02U C02H C01S 122.7(6) . . ?
C02U C02H H02H 118.6 . . ?
C01Q C02K C01X 120.5(6) . . ?
C01Q C02K H02K 119.7 . . ?
C01X C02K H02K 119.7 . . ?
C01K C02L H02L 121.4 . . ?
C02Q C02L C01K 117.1(7) . . ?
C02Q C02L H02L 121.4 . . ?
C01P C02O H02O 120.5 . . ?
C02P C02O C01P 119.0(7) . . ?
C02P C02O H02O 120.5 . . ?
C02O C02P H02P 119.7 . . ?
C033 C02P C02O 120.6(8) . . ?
C033 C02P H02P 119.7 . . ?
C024 C02Q C02L 123.4(8) . . ?
C024 C02Q H02Q 118.3 . . ?
C02L C02Q H02Q 118.3 . . ?
C00D C40 C00V 123.3(4) . . ?
C00X C40 C00D 118.8(4) . . ?
C00X C40 C00V 117.7(4) . . ?
C01N C02T H02T 121.3 . . ?
C02B C02T C01N 117.5(7) . . ?
C02B C02T H02T 121.3 . . ?
C00Q C41 H41 118.2 . . ?
C00Q C41 C42 123.5(4) . . ?
C42 C41 H41 118.2 . . ?
C02H C02U H02U 119.8 . . ?
C03D C02U C02H 120.5(8) . . ?
C03D C02U H02U 119.8 . . ?
C41 C42 P001 123.2(4) . . ?
C41 C42 C43 116.8(4) . . ?
C43 C42 P001 119.9(3) . . ?
C01C C02Y H02Y 119.1 . . ?
C031 C02Y C01C 121.7(6) . . ?
C031 C02Y H02Y 119.1 . . ?
C00Y C43 C42 121.0(4) . . ?
C00Y C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C032 C02Z H02Z 120.4 . . ?
C038 C02Z H02Z 120.4 . . ?
C038 C02Z C032 119.3(7) . . ?
C017 C44 N00A 118.7(5) . . ?
C01K C44 N00A 121.1(5) . . ?
C01K C44 C017 120.1(5) . . ?
C028 C030 H030 119.4 . . ?
C028 C030 C03D 121.2(7) . . ?
C03D C030 H030 119.4 . . ?
C023 C031 H031 120.3 . . ?
C02Y C031 C023 119.4(7) . . ?
C02Y C031 H031 120.3 . . ?
C02D C032 H032 120.0 . . ?
C02Z C032 C02D 120.0(7) . . ?
C02Z C032 H032 120.0 . . ?
C01W C033 H033 119.6 . . ?
C02P C033 C01W 120.7(8) . . ?
C02P C033 H033 119.6 . . ?
C022 C038 H038 119.3 . . ?
C02Z C038 C022 121.5(7) . . ?
C02Z C038 H038 119.3 . . ?
C021 C03B H03B 119.3 . . ?
C023 C03B C021 121.5(7) . . ?
C023 C03B H03B 119.3 . . ?
C02U C03D C030 117.9(8) . . ?
C02U C03D H03D 121.0 . . ?
C030 C03D H03D 121.0 . . ?

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
P001 C013 C022 C038 -178.3(5) . . . . ?
P001 C013 C02D C032 178.7(6) . . . . ?
P001 C016 C01H C01T 175.3(4) . . . . ?
P001 C016 C01Q C02K -175.2(5) . . . . ?
P001 C42 C43 C00Y 176.6(4) . . . . ?
P003 C01C C021 C03B -178.4(5) . . . . ?
P003 C01C C02Y C031 178.1(6) . . . . ?
P003 C01S C028 C030 -178.9(5) . . . . ?
P003 C01S C02H C02U -179.3(5) . . . . ?
O005 P001 C013 C022 -145.7(4) . . . . ?
O005 P001 C013 C02D 34.0(5) . . . . ?
O005 P001 C016 C01H 26.0(5) . . . . ?
O005 P001 C016 C01Q -158.3(4) . . . . ?
O005 P001 C42 C41 -165.3(4) . . . . ?
O005 P001 C42 C43 17.1(5) . . . . ?
O009 P003 C01C C021 -10.5(5) . . . . ?
O009 P003 C01C C02Y 172.1(5) . . . . ?
O009 P003 C01E C00X 167.5(4) . . . . ?
O009 P003 C01E C01A -10.4(5) . . . . ?
O009 P003 C01S C028 -96.6(5) . . . . ?
O009 P003 C01S C02H 83.1(5) . . . . ?
O10 C01R C02A C02B -179.8(6) . . . . ?
O10 C01W C033 C02P -179.6(7) . . . . ?
N00A C00D C012 C01A 179.8(4) . . . . ?
N00A C00D C40 C00V 4.4(7) . . . . ?
N00A C00D C40 C00X 179.9(4) . . . . ?
N00A C00P C00Q C00V 0.8(7) . . . . ?
N00A C00P C00Q C41 179.6(4) . . . . ?
N00A C00P C00Y C43 -178.3(4) . . . . ?
C00D N00A C00P C00Q -2.3(7) . . . . ?
C00D N00A C00P C00Y 176.4(4) . . . . ?
C00D N00A C44 C017 100.2(5) . . . . ?
C00D N00A C44 C01K -82.0(6) . . . . ?
C00D C012 C01A C01E -0.4(8) . . . . ?
C00P N00A C00D C012 179.4(4) . . . . ?
C00P N00A C00D C40 -0.3(7) . . . . ?
C00P N00A C44 C017 -80.5(6) . . . . ?
C00P N00A C44 C01K 97.2(6) . . . . ?
C00P C00Q C00V C00Z 122.4(5) . . . . ?
C00P C00Q C00V C015 -119.5(5) . . . . ?
C00P C00Q C00V C40 2.7(6) . . . . ?
C00P C00Q C41 C42 -2.5(7) . . . . ?
C00P C00Y C43 C42 -0.2(7) . . . . ?
C00Q C00P C00Y C43 0.3(7) . . . . ?
C00Q C00V C00Z C01N -70.3(5) . . . . ?
C00Q C00V C00Z C01R 105.5(5) . . . . ?
C00Q C00V C015 C01P 75.1(5) . . . . ?
C00Q C00V C015 C01W -105.5(5) . . . . ?
C00Q C00V C40 C00D -5.3(6) . . . . ?
C00Q C00V C40 C00X 179.1(4) . . . . ?
C00Q C41 C42 P001 -175.2(4) . . . . ?
C00Q C41 C42 C43 2.5(7) . . . . ?
C00V C00Q C41 C42 176.4(4) . . . . ?
C00V C00Z C01N C02T 175.9(5) . . . . ?
C00V C00Z C01R O10 3.8(8) . . . . ?
C00V C00Z C01R C02A -174.9(5) . . . . ?
C00V C015 C01P C02O 179.7(5) . . . . ?
C00V C015 C01W O10 0.6(8) . . . . ?
C00V C015 C01W C033 -178.8(5) . . . . ?
C00Y C00P C00Q C00V -177.9(4) . . . . ?
C00Y C00P C00Q C41 1.0(7) . . . . ?
C00Z C00V C015 C01P -167.8(4) . . . . ?
C00Z C00V C015 C01W 11.6(6) . . . . ?
C00Z C00V C40 C00D -123.4(5) . . . . ?
C00Z C00V C40 C00X 61.0(5) . . . . ?
C00Z C01N C02T C02B -1.0(9) . . . . ?
C00Z C01R C02A C02B -1.0(10) . . . . ?
C012 C00D C40 C00V -175.4(4) . . . . ?
C012 C00D C40 C00X 0.1(7) . . . . ?
C012 C01A C01E P003 179.6(4) . . . . ?
C012 C01A C01E C00X 1.5(8) . . . . ?
C013 P001 C016 C01H -97.4(4) . . . . ?
C013 P001 C016 C01Q 78.4(5) . . . . ?
C013 P001 C42 C41 -42.3(5) . . . . ?
C013 P001 C42 C43 140.1(4) . . . . ?
C013 C022 C038 C02Z -0.6(11) . . . . ?
C013 C02D C032 C02Z -0.2(12) . . . . ?
C015 C00V C00Z C01N 170.5(4) . . . . ?
C015 C00V C00Z C01R -13.7(6) . . . . ?
C015 C00V C40 C00D 117.1(5) . . . . ?
C015 C00V C40 C00X -58.4(5) . . . . ?
C015 C01P C02O C02P -1.6(9) . . . . ?
C015 C01W C033 C02P -0.1(11) . . . . ?
C016 P001 C013 C022 -22.8(5) . . . . ?
C016 P001 C013 C02D 156.9(4) . . . . ?
C016 P001 C42 C41 70.0(5) . . . . ?
C016 P001 C42 C43 -107.6(4) . . . . ?
C016 C01H C01T C01X 0.8(9) . . . . ?
C016 C01Q C02K C01X -0.5(10) . . . . ?
C017 C024 C02Q C02L -2.4(11) . . . . ?
C01C P003 C01E C00X -68.7(5) . . . . ?
C01C P003 C01E C01A 113.3(5) . . . . ?
C01C P003 C01S C028 141.0(5) . . . . ?
C01C P003 C01S C02H -39.3(5) . . . . ?
C01C C021 C03B C023 -0.3(12) . . . . ?
C01C C02Y C031 C023 0.7(11) . . . . ?
C01E P003 C01C C021 -134.8(5) . . . . ?
C01E P003 C01C C02Y 47.7(6) . . . . ?
C01E P003 C01S C028 28.0(6) . . . . ?
C01E P003 C01S C02H -152.3(4) . . . . ?
C01E C00X C40 C00D 1.2(7) . . . . ?
C01E C00X C40 C00V 176.9(4) . . . . ?
C01H C016 C01Q C02K 0.4(9) . . . . ?
C01H C01T C01X C02K -0.8(10) . . . . ?
C01K C02L C02Q C024 -0.3(11) . . . . ?
C01N C00Z C01R O10 179.8(5) . . . . ?
C01N C00Z C01R C02A 1.1(8) . . . . ?
C01P C015 C01W O10 -179.9(5) . . . . ?
C01P C015 C01W C033 0.7(8) . . . . ?
C01P C02O C02P C033 2.2(11) . . . . ?
C01Q C016 C01H C01T -0.6(8) . . . . ?
C01R O10 C01W C015 -12.6(8) . . . . ?
C01R O10 C01W C033 166.8(6) . . . . ?
C01R C00Z C01N C02T -0.1(8) . . . . ?
C01R C02A C02B C02T -0.1(11) . . . . ?
C01S P003 C01C C021 113.8(5) . . . . ?
C01S P003 C01C C02Y -63.7(5) . . . . ?
C01S P003 C01E C00X 41.7(5) . . . . ?
C01S P003 C01E C01A -136.3(5) . . . . ?
C01S C028 C030 C03D -2.6(12) . . . . ?
C01S C02H C02U C03D -1.1(10) . . . . ?
C01T C01X C02K C01Q 0.7(11) . . . . ?
C01W O10 C01R C00Z 10.4(8) . . . . ?
C01W O10 C01R C02A -170.8(5) . . . . ?
C01W C015 C01P C02O 0.2(8) . . . . ?
C021 C01C C02Y C031 0.6(10) . . . . ?
C022 C013 C02D C032 -1.5(9) . . . . ?
C024 C017 C44 N00A 174.3(4) . . . . ?
C024 C017 C44 C01K -3.5(8) . . . . ?
C028 C01S C02H C02U 0.4(9) . . . . ?
C028 C030 C03D C02U 1.8(12) . . . . ?
C02A C02B C02T C01N 1.1(10) . . . . ?
C02D C013 C022 C038 2.0(9) . . . . ?
C02H C01S C028 C030 1.4(9) . . . . ?
C02H C02U C03D C030 0.0(11) . . . . ?
C02L C01K C44 N00A -176.8(4) . . . . ?
C02L C01K C44 C017 0.9(8) . . . . ?
C02O C02P C033 C01W -1.3(12) . . . . ?
C40 C00D C012 C01A -0.5(8) . . . . ?
C40 C00V C00Z C01N 50.4(6) . . . . ?
C40 C00V C00Z C01R -133.8(5) . . . . ?
C40 C00V C015 C01P -47.9(6) . . . . ?
C40 C00V C015 C01W 131.5(5) . . . . ?
C40 C00X C01E P003 180.0(4) . . . . ?
C40 C00X C01E C01A -2.0(8) . . . . ?
C41 C00Q C00V C00Z -56.4(5) . . . . ?
C41 C00Q C00V C015 61.7(5) . . . . ?
C41 C00Q C00V C40 -176.1(4) . . . . ?
C41 C42 C43 C00Y -1.1(7) . . . . ?
C42 P001 C013 C022 91.4(5) . . . . ?
C42 P001 C013 C02D -88.9(5) . . . . ?
C42 P001 C016 C01H 150.9(4) . . . . ?
C42 P001 C016 C01Q -33.4(5) . . . . ?
C02Y C01C C021 C03B -0.8(9) . . . . ?
C44 N00A C00D C012 -1.4(7) . . . . ?
C44 N00A C00D C40 178.9(4) . . . . ?
C44 N00A C00P C00Q 178.5(4) . . . . ?
C44 N00A C00P C00Y -2.9(7) . . . . ?
C44 C017 C024 C02Q 4.2(9) . . . . ?
C44 C01K C02L C02Q 1.0(9) . . . . ?
C031 C023 C03B C021 1.5(12) . . . . ?
C032 C02Z C038 C022 -1.2(12) . . . . ?
C038 C02Z C032 C02D 1.6(13) . . . . ?
C03B C023 C031 C02Y -1.7(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
