# Electronic Supplementary Material (ESI) for Materials Chemistry Frontiers.
# This journal is © the Partner Organisations 2020

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

data_fjf
_database_code_depnum_ccdc_archive 'CCDC 1999762'
loop_
_audit_author_name
_audit_author_address
'Xianhui Tang'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2020-04-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'9(C26 H22 N2 O4 P), 1(Ca1 O6), 2(C1 F3 O3 S1), 32.999(O)'
_chemical_formula_sum            'C236 H198 Ca F6 N18 O81 P9 S2'
_chemical_formula_weight         5078.94
_chemical_absolute_configuration ?
_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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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      hexagonal
_space_group_IT_number           182
_space_group_name_H-M_alt        'P 63 2 2'
_space_group_name_Hall           'P 6c 2c'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-y, -x, -z+1/2'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'

_cell_length_a                   25.860(4)
_cell_length_b                   25.860(4)
_cell_length_c                   26.712(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     15470(5)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    18534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.775
_cell_measurement_theta_min      1.237
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.940
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.090
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             5258
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0522
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19265
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.560
_diffrn_reflns_theta_min         1.186
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.763
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                5902
_reflns_number_total             9671
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details 
;
 Flack x determined using 1940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.40(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.356
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         9671
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.1288
_refine_ls_restrained_S_all      1.358
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3461
_refine_ls_wR_factor_ref         0.3691
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 S1, O14
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C26(H26), C7(H7), C28(H28), C19(H19), C2(H2), C25(H25), C33(H33),
 C30(H30), C5(H5), C24(H24), C31(H31), C4(H4), C27(H27), C23(H23)
3.b Idealised Me refined as rotating group:
 C37(H37A,H37B,H37C), C18(H18A,H18B,H18C), C11(H11A,H11B,H11C), C9(H9A,H9B,
 H9C), C16(H16A,H16B,H16C), C35(H35A,H35B,H35C)
;
_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
P2 P 0.22979(7) 0.45957(14) 0.7500 0.0786(8) Uani 1 2 d S T P . .
P1 P 0.57245(12) 0.65165(12) 0.58235(10) 0.0864(7) Uani 1 1 d . . . . .
O1 O 0.6114(3) 0.6944(3) 0.6276(2) 0.0869(16) Uani 1 1 d . . . . .
O5 O 0.1977(3) 0.4144(3) 0.7042(2) 0.0834(16) Uani 1 1 d . . . . .
O6 O 0.1961(3) 0.4918(3) 0.7559(2) 0.0807(15) Uani 1 1 d . . . . .
O3 O 0.5207(3) 0.6626(3) 0.5783(2) 0.0907(18) Uani 1 1 d . . . . .
O2 O 0.6180(3) 0.6793(3) 0.5369(2) 0.0880(16) Uani 1 1 d . . . . .
N2 N 0.4935(5) 0.6632(5) 0.3882(4) 0.120(3) Uani 1 1 d . . . . .
O4 O 0.5612(3) 0.5886(3) 0.5879(3) 0.0944(18) Uani 1 1 d . . . . .
N1 N 0.5564(4) 0.5647(4) 0.7786(3) 0.100(2) Uani 1 1 d . . . . .
C3 C 0.6370(4) 0.6341(4) 0.7063(4) 0.089(2) Uani 1 1 d . . . . .
C32 C 0.2500(5) 0.3731(5) 0.6619(4) 0.095(3) Uani 1 1 d . . . . .
N3 N 0.3345(4) 0.5165(4) 0.5605(3) 0.097(2) Uani 1 1 d . . . . .
C39 C 0.2101(4) 0.3668(4) 0.6984(3) 0.082(2) Uani 1 1 d . . . . .
C29 C 0.2780(5) 0.4208(5) 0.6273(4) 0.090(2) Uani 1 1 d . . . . .
C38 C 0.1820(4) 0.3194(4) 0.7321(3) 0.087(2) Uani 1 1 d . . . . .
C1 C 0.5942(5) 0.5482(5) 0.7590(5) 0.107(3) Uani 1 1 d . . . . .
H1 H 0.5932 0.5136 0.7699 0.128 Uiso 1 1 calc R U . . .
C26 C 0.5325(5) 0.6471(5) 0.4042(4) 0.101(3) Uani 1 1 d . . . . .
H26 H 0.5295 0.6125 0.3908 0.121 Uiso 1 1 calc R U . . .
C7 C 0.7393(5) 0.6800(5) 0.6717(4) 0.099(3) Uani 1 1 d . . . . .
H7 H 0.7483 0.6585 0.6945 0.118 Uiso 1 1 calc R U . . .
C22 C 0.5811(5) 0.7288(5) 0.4572(4) 0.089(3) Uani 1 1 d . . . . .
C28 C 0.3374(5) 0.4451(5) 0.6112(4) 0.090(2) Uani 1 1 d . . . . .
H28 H 0.3598 0.4287 0.6231 0.108 Uiso 1 1 calc R U . . .
C19 C 0.6588(5) 0.8306(5) 0.4926(4) 0.099(3) Uani 1 1 d . . . . .
H19 H 0.6479 0.8496 0.4687 0.119 Uiso 1 1 calc R U . . .
C2 C 0.6335(4) 0.5827(4) 0.7231(4) 0.087(2) Uani 1 1 d . . . . .
H2 H 0.6591 0.5708 0.7095 0.104 Uiso 1 1 calc R U . . .
C25 C 0.5744(5) 0.6763(5) 0.4373(4) 0.099(3) Uani 1 1 d . . . . .
H25 H 0.5994 0.6620 0.4474 0.118 Uiso 1 1 calc R U . . .
C20 C 0.6264(4) 0.7634(5) 0.4947(4) 0.092(3) Uani 1 1 d . . . . .
C33 C 0.2600(5) 0.3229(5) 0.6602(4) 0.094(3) Uani 1 1 d . . . . .
H33 H 0.2849 0.3226 0.6352 0.112 Uiso 1 1 calc R U . . .
C30 C 0.2460(5) 0.4485(4) 0.6038(3) 0.087(2) Uani 1 1 d . . . . .
H30 H 0.2062 0.4357 0.6112 0.105 Uiso 1 1 calc R U . . .
C17 C 0.7033(5) 0.8636(5) 0.5251(4) 0.098(3) Uani 1 1 d . . . . .
C34 C 0.2361(5) 0.2771(4) 0.6920(4) 0.091(3) Uani 1 1 d . . . . .
C5 C 0.5589(4) 0.6148(4) 0.7627(3) 0.085(2) Uani 1 1 d . . . . .
H5 H 0.5333 0.6261 0.7770 0.102 Uiso 1 1 calc R U . . .
C37 C 0.1737(5) 0.2224(5) 0.7659(4) 0.102(3) Uani 1 1 d . . . . .
H37A H 0.1559 0.2293 0.7948 0.153 Uiso 1 1 calc R U . . .
H37B H 0.2075 0.2190 0.7761 0.153 Uiso 1 1 calc R U . . .
H37C H 0.1450 0.1861 0.7498 0.153 Uiso 1 1 calc R U . . .
C36 C 0.1945(5) 0.2755(5) 0.7288(4) 0.101(3) Uani 1 1 d . . . . .
C24 C 0.4981(6) 0.7096(7) 0.4101(6) 0.122(4) Uani 1 1 d . . . . .
H24 H 0.4699 0.7203 0.4018 0.146 Uiso 1 1 calc R U . . .
C21 C 0.6485(4) 0.7425(4) 0.5294(3) 0.085(2) Uani 1 1 d . . . . .
C13 C 0.6704(4) 0.7036(4) 0.6324(4) 0.084(2) Uani 1 1 d . . . . .
C18 C 0.7319(7) 0.9334(6) 0.5204(5) 0.125(4) Uani 1 1 d . . . . .
H18A H 0.7690 0.9496 0.5026 0.187 Uiso 1 1 calc R U . . .
H18B H 0.7390 0.9507 0.5533 0.187 Uiso 1 1 calc R U . . .
H18C H 0.7051 0.9423 0.5026 0.187 Uiso 1 1 calc R U . . .
C15 C 0.7206(5) 0.8384(5) 0.5594(4) 0.105(3) Uani 1 1 d . . . . .
C31 C 0.2772(5) 0.4933(6) 0.5713(4) 0.106(3) Uani 1 1 d . . . . .
H31 H 0.2566 0.5093 0.5549 0.128 Uiso 1 1 calc R U . . .
C8 C 0.7839(5) 0.7218(5) 0.6367(4) 0.101(3) Uani 1 1 d . . . . .
C4 C 0.5964(4) 0.6492(5) 0.7271(4) 0.089(2) Uani 1 1 d . . . . .
H4 H 0.5958 0.6830 0.7162 0.106 Uiso 1 1 calc R U . . .
C12 C 0.7116(4) 0.7424(4) 0.6008(4) 0.087(2) Uani 1 1 d . . . . .
C6 C 0.6821(5) 0.6736(5) 0.6693(4) 0.093(3) Uani 1 1 d . . . . .
C10 C 0.7707(4) 0.7509(5) 0.6018(3) 0.090(3) Uani 1 1 d . . . . .
C14 C 0.6932(5) 0.7747(5) 0.5631(4) 0.092(3) Uani 1 1 d . . . . .
C11 C 0.8193(5) 0.7927(6) 0.5660(5) 0.111(3) Uani 1 1 d . . . . .
H11A H 0.8488 0.8269 0.5840 0.167 Uiso 1 1 calc R U . . .
H11B H 0.8021 0.8054 0.5403 0.167 Uiso 1 1 calc R U . . .
H11C H 0.8377 0.7722 0.5510 0.167 Uiso 1 1 calc R U . . .
C27 C 0.3620(6) 0.4894(6) 0.5804(4) 0.110(3) Uani 1 1 d . . . . .
H27 H 0.4015 0.5034 0.5714 0.132 Uiso 1 1 calc R U . . .
C9 C 0.8427(6) 0.7262(7) 0.6461(5) 0.127(4) Uani 1 1 d . . . . .
H9A H 0.8702 0.7651 0.6591 0.191 Uiso 1 1 calc R U . . .
H9B H 0.8580 0.7200 0.6153 0.191 Uiso 1 1 calc R U . . .
H9C H 0.8378 0.6963 0.6700 0.191 Uiso 1 1 calc R U . . .
C16 C 0.7722(6) 0.8786(6) 0.5955(4) 0.117(4) Uani 1 1 d . . . . .
H16A H 0.8081 0.9021 0.5765 0.176 Uiso 1 1 calc R U . . .
H16B H 0.7784 0.8541 0.6189 0.176 Uiso 1 1 calc R U . . .
H16C H 0.7621 0.9046 0.6133 0.176 Uiso 1 1 calc R U . . .
C23 C 0.5383(6) 0.7429(5) 0.4427(5) 0.106(3) Uani 1 1 d . . . . .
H23 H 0.5383 0.7760 0.4562 0.127 Uiso 1 1 calc R U . . .
C35 C 0.2533(6) 0.2283(6) 0.6883(5) 0.116(4) Uani 1 1 d . . . . .
H35A H 0.2185 0.1908 0.6803 0.173 Uiso 1 1 calc R U . . .
H35B H 0.2693 0.2250 0.7198 0.173 Uiso 1 1 calc R U . . .
H35C H 0.2827 0.2386 0.6626 0.173 Uiso 1 1 calc R U . . .
Ca1 Ca 0.6667 0.3333 0.2500 0.130(2) Uani 1 6 d S T P . .
S1 S 0.6667 0.3333 0.4927(4) 0.148(2) Uani 1 3 d S TU P . .
O14 O 0.6038(3) 0.3031(3) 0.5015(3) 0.1012(18) Uani 1 1 d . U . . .
O10 O 0.6301(3) 0.4608(3) 0.3279(3) 0.1008(19) Uani 1 1 d . . . . .
O9 O 0.4771(5) 0.5335(5) 0.6595(4) 0.137(3) Uani 1 1 d . . . . .
O11 O 0.4304(4) 0.6095(4) 0.5105(3) 0.119(2) Uani 1 1 d . . . . .
C40 C 0.6667 0.3333 0.4242(12) 0.148(8) Uani 1 3 d S TU P . .
O8 O 0.5220(11) 0.5220(11) 0.5000 0.283(15) Uani 1 2 d S T P . .
F1 F 0.6459(7) 0.3688(7) 0.4048(5) 0.212(5) Uani 1 1 d . U . . .
O12 O 0.4231(9) 0.5850(11) 0.3206(7) 0.245(8) Uani 1 1 d . . . . .
O13 O 0.5878(7) 0.9168(8) 0.3927(7) 0.215(7) Uani 1 1 d . . . . .
O7 O 0.7405(7) 0.3384(7) 0.2002(6) 0.197(6) 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
P2 O5 1.606(6) . ?
P2 O5 1.606(6) 11_556 ?
P2 O6 1.483(6) 11_556 ?
P2 O6 1.483(6) . ?
P1 O1 1.608(7) . ?
P1 O3 1.505(7) . ?
P1 O2 1.591(7) . ?
P1 O4 1.514(7) . ?
O1 C13 1.428(12) . ?
O5 C39 1.428(10) . ?
O2 C21 1.430(12) . ?
N2 C26 1.339(15) . ?
N2 C24 1.286(18) . ?
N1 C1 1.351(14) . ?
N1 C5 1.335(13) . ?
C3 C2 1.362(14) . ?
C3 C4 1.405(15) . ?
C3 C6 1.481(14) . ?
C32 C39 1.367(14) . ?
C32 C29 1.416(15) . ?
C32 C33 1.447(14) . ?
N3 C31 1.325(14) . ?
N3 C27 1.332(16) . ?
C39 C38 1.397(13) . ?
C29 C28 1.407(15) . ?
C29 C30 1.478(14) . ?
C38 C38 1.495(19) 11_556 ?
C38 C36 1.331(15) . ?
C1 H1 0.9300 . ?
C1 C2 1.357(15) . ?
C26 H26 0.9300 . ?
C26 C25 1.307(15) . ?
C7 H7 0.9300 . ?
C7 C8 1.458(16) . ?
C7 C6 1.405(15) . ?
C22 C25 1.385(15) . ?
C22 C20 1.459(15) . ?
C22 C23 1.383(15) . ?
C28 H28 0.9300 . ?
C28 C27 1.291(16) . ?
C19 H19 0.9300 . ?
C19 C20 1.506(15) . ?
C19 C17 1.351(16) . ?
C2 H2 0.9300 . ?
C25 H25 0.9300 . ?
C20 C21 1.337(14) . ?
C33 H33 0.9300 . ?
C33 C34 1.332(14) . ?
C30 H30 0.9300 . ?
C30 C31 1.346(15) . ?
C17 C18 1.576(17) . ?
C17 C15 1.325(16) . ?
C34 C36 1.444(16) . ?
C34 C35 1.536(15) . ?
C5 H5 0.9300 . ?
C5 C4 1.331(13) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C37 C36 1.555(15) . ?
C24 H24 0.9300 . ?
C24 C23 1.297(19) . ?
C21 C14 1.369(14) . ?
C13 C12 1.335(14) . ?
C13 C6 1.377(14) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C15 C14 1.436(16) . ?
C15 C16 1.549(16) . ?
C31 H31 0.9300 . ?
C8 C10 1.343(15) . ?
C8 C9 1.490(17) . ?
C4 H4 0.9300 . ?
C12 C10 1.429(14) . ?
C12 C14 1.531(15) . ?
C10 C11 1.519(15) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C27 H27 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C23 H23 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
Ca1 O7 2.275(18) 10_665 ?
Ca1 O7 2.275(18) 11_655 ?
Ca1 O7 2.275(18) 2_655 ?
Ca1 O7 2.275(18) . ?
Ca1 O7 2.275(18) 12 ?
Ca1 O7 2.275(18) 3_665 ?
S1 O14 1.427(8) 3_665 ?
S1 O14 1.427(7) . ?
S1 O14 1.428(7) 2_655 ?
S1 C40 1.83(3) . ?
C40 F1 1.374(17) 2_655 ?
C40 F1 1.374(17) . ?
C40 F1 1.374(17) 3_665 ?

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
O5 P2 O5 101.9(5) . 11_556 ?
O6 P2 O5 111.0(3) . 11_556 ?
O6 P2 O5 111.0(3) 11_556 . ?
O6 P2 O5 104.7(3) 11_556 11_556 ?
O6 P2 O5 104.7(3) . . ?
O6 P2 O6 121.8(5) 11_556 . ?
O3 P1 O1 103.5(4) . . ?
O3 P1 O2 113.0(4) . . ?
O3 P1 O4 120.0(4) . . ?
O2 P1 O1 101.3(3) . . ?
O4 P1 O1 112.6(4) . . ?
O4 P1 O2 105.1(4) . . ?
C13 O1 P1 115.5(6) . . ?
C39 O5 P2 116.9(6) . . ?
C21 O2 P1 118.8(6) . . ?
C24 N2 C26 114.3(11) . . ?
C5 N1 C1 119.4(9) . . ?
C2 C3 C4 116.5(9) . . ?
C2 C3 C6 122.7(10) . . ?
C4 C3 C6 120.8(9) . . ?
C39 C32 C29 126.5(9) . . ?
C39 C32 C33 112.2(10) . . ?
C29 C32 C33 121.2(10) . . ?
C31 N3 C27 116.4(10) . . ?
C32 C39 O5 117.1(8) . . ?
C32 C39 C38 126.6(9) . . ?
C38 C39 O5 116.2(8) . . ?
C32 C29 C30 122.2(9) . . ?
C28 C29 C32 123.8(10) . . ?
C28 C29 C30 113.9(9) . . ?
C39 C38 C38 118.4(7) . 11_556 ?
C36 C38 C39 117.6(10) . . ?
C36 C38 C38 123.9(8) . 11_556 ?
N1 C1 H1 120.3 . . ?
N1 C1 C2 119.3(10) . . ?
C2 C1 H1 120.3 . . ?
N2 C26 H26 117.5 . . ?
C25 C26 N2 125.0(12) . . ?
C25 C26 H26 117.5 . . ?
C8 C7 H7 121.5 . . ?
C6 C7 H7 121.5 . . ?
C6 C7 C8 116.9(10) . . ?
C25 C22 C20 122.3(10) . . ?
C23 C22 C25 115.3(10) . . ?
C23 C22 C20 122.2(10) . . ?
C29 C28 H28 118.8 . . ?
C27 C28 C29 122.3(11) . . ?
C27 C28 H28 118.8 . . ?
C20 C19 H19 119.6 . . ?
C17 C19 H19 119.6 . . ?
C17 C19 C20 120.8(10) . . ?
C3 C2 H2 118.8 . . ?
C1 C2 C3 122.4(10) . . ?
C1 C2 H2 118.8 . . ?
C26 C25 C22 119.1(12) . . ?
C26 C25 H25 120.5 . . ?
C22 C25 H25 120.5 . . ?
C22 C20 C19 119.7(9) . . ?
C21 C20 C22 127.0(10) . . ?
C21 C20 C19 112.9(10) . . ?
C32 C33 H33 117.7 . . ?
C34 C33 C32 124.5(10) . . ?
C34 C33 H33 117.7 . . ?
C29 C30 H30 121.6 . . ?
C31 C30 C29 116.8(10) . . ?
C31 C30 H30 121.6 . . ?
C19 C17 C18 115.9(10) . . ?
C15 C17 C19 121.7(11) . . ?
C15 C17 C18 122.4(11) . . ?
C33 C34 C36 117.9(9) . . ?
C33 C34 C35 119.6(10) . . ?
C36 C34 C35 122.5(10) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 N1 122.7(10) . . ?
C4 C5 H5 118.6 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
C38 C36 C34 121.1(10) . . ?
C38 C36 C37 126.0(11) . . ?
C34 C36 C37 112.5(9) . . ?
N2 C24 H24 116.7 . . ?
N2 C24 C23 126.5(12) . . ?
C23 C24 H24 116.7 . . ?
C20 C21 O2 117.2(9) . . ?
C20 C21 C14 127.7(10) . . ?
C14 C21 O2 114.7(8) . . ?
C12 C13 O1 117.0(8) . . ?
C12 C13 C6 123.8(9) . . ?
C6 C13 O1 119.2(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C15 C14 121.1(11) . . ?
C17 C15 C16 119.3(11) . . ?
C14 C15 C16 119.6(11) . . ?
N3 C31 C30 125.8(11) . . ?
N3 C31 H31 117.1 . . ?
C30 C31 H31 117.1 . . ?
C7 C8 C9 110.3(11) . . ?
C10 C8 C7 122.1(10) . . ?
C10 C8 C9 127.6(11) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.5(10) . . ?
C5 C4 H4 120.2 . . ?
C13 C12 C10 119.6(9) . . ?
C13 C12 C14 118.4(9) . . ?
C10 C12 C14 121.9(9) . . ?
C7 C6 C3 118.0(10) . . ?
C13 C6 C3 123.3(9) . . ?
C13 C6 C7 118.7(9) . . ?
C8 C10 C12 118.5(9) . . ?
C8 C10 C11 118.9(10) . . ?
C12 C10 C11 122.6(10) . . ?
C21 C14 C15 115.8(10) . . ?
C21 C14 C12 120.0(9) . . ?
C15 C14 C12 124.1(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N3 C27 H27 117.7 . . ?
C28 C27 N3 124.5(12) . . ?
C28 C27 H27 117.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.6(12) . . ?
C24 C23 H23 120.2 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O7 Ca1 O7 94.9(7) 12 2_655 ?
O7 Ca1 O7 89.3(4) 12 11_655 ?
O7 Ca1 O7 94.9(7) 10_665 . ?
O7 Ca1 O7 89.3(4) 10_665 11_655 ?
O7 Ca1 O7 89.3(4) 10_665 12 ?
O7 Ca1 O7 86.8(6) 2_655 11_655 ?
O7 Ca1 O7 86.8(6) . 12 ?
O7 Ca1 O7 89.3(4) 3_665 2_655 ?
O7 Ca1 O7 86.8(6) 10_665 3_665 ?
O7 Ca1 O7 174.2(8) . 11_655 ?
O7 Ca1 O7 174.2(8) 12 3_665 ?
O7 Ca1 O7 94.9(7) 3_665 11_655 ?
O7 Ca1 O7 174.2(8) 10_665 2_655 ?
O7 Ca1 O7 89.3(4) . 2_655 ?
O7 Ca1 O7 89.3(4) . 3_665 ?
O14 S1 O14 117.3(3) 2_655 3_665 ?
O14 S1 O14 117.3(3) 2_655 . ?
O14 S1 O14 117.3(3) 3_665 . ?
O14 S1 C40 99.5(5) 2_655 . ?
O14 S1 C40 99.5(5) 3_665 . ?
O14 S1 C40 99.5(5) . . ?
F1 C40 S1 112.2(13) 2_655 . ?
F1 C40 S1 112.2(13) 3_665 . ?
F1 C40 S1 112.2(13) . . ?
F1 C40 F1 106.6(14) 3_665 . ?
F1 C40 F1 106.6(14) 3_665 2_655 ?
F1 C40 F1 106.6(14) 2_655 . ?

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
P2 O5 C39 C32 -101.9(9) . . . . ?
P2 O5 C39 C38 75.5(9) . . . . ?
P1 O1 C13 C12 78.3(9) . . . . ?
P1 O1 C13 C6 -103.1(9) . . . . ?
P1 O2 C21 C20 -98.9(9) . . . . ?
P1 O2 C21 C14 74.0(9) . . . . ?
O1 P1 O2 C21 -48.2(7) . . . . ?
O1 C13 C12 C10 -176.5(8) . . . . ?
O1 C13 C12 C14 1.1(13) . . . . ?
O1 C13 C6 C3 -3.0(14) . . . . ?
O1 C13 C6 C7 176.0(9) . . . . ?
O5 P2 O5 C39 -48.2(5) 11_556 . . . ?
O5 C39 C38 C38 5.6(13) . . . 11_556 ?
O5 C39 C38 C36 -177.5(9) . . . . ?
O6 P2 O5 C39 -163.9(6) . . . . ?
O6 P2 O5 C39 62.8(7) 11_556 . . . ?
O3 P1 O1 C13 -166.2(6) . . . . ?
O3 P1 O2 C21 61.9(7) . . . . ?
O2 P1 O1 C13 -49.0(7) . . . . ?
O2 C21 C14 C15 -174.1(8) . . . . ?
O2 C21 C14 C12 6.9(12) . . . . ?
N2 C26 C25 C22 -1.6(17) . . . . ?
N2 C24 C23 C22 -1(2) . . . . ?
O4 P1 O1 C13 62.7(7) . . . . ?
O4 P1 O2 C21 -165.5(6) . . . . ?
N1 C1 C2 C3 0.7(16) . . . . ?
N1 C5 C4 C3 -2.4(14) . . . . ?
C32 C39 C38 C38 -177.3(10) . . . 11_556 ?
C32 C39 C38 C36 -0.4(15) . . . . ?
C32 C29 C28 C27 -178.5(10) . . . . ?
C32 C29 C30 C31 -179.6(10) . . . . ?
C32 C33 C34 C36 3.9(16) . . . . ?
C32 C33 C34 C35 -176.2(11) . . . . ?
C39 C32 C29 C28 142.7(11) . . . . ?
C39 C32 C29 C30 -38.9(16) . . . . ?
C39 C32 C33 C34 -3.5(16) . . . . ?
C39 C38 C36 C34 0.6(15) . . . . ?
C39 C38 C36 C37 173.0(10) . . . . ?
C29 C32 C39 O5 -3.7(15) . . . . ?
C29 C32 C39 C38 179.1(10) . . . . ?
C29 C32 C33 C34 178.8(10) . . . . ?
C29 C28 C27 N3 -0.4(17) . . . . ?
C29 C30 C31 N3 -3.7(17) . . . . ?
C38 C38 C36 C34 177.3(10) 11_556 . . . ?
C38 C38 C36 C37 -10.3(18) 11_556 . . . ?
C1 N1 C5 C4 1.4(15) . . . . ?
C26 N2 C24 C23 5(2) . . . . ?
C7 C8 C10 C12 2.9(16) . . . . ?
C7 C8 C10 C11 -178.6(10) . . . . ?
C22 C20 C21 O2 -12.0(14) . . . . ?
C22 C20 C21 C14 176.2(10) . . . . ?
C28 C29 C30 C31 -1.0(13) . . . . ?
C19 C20 C21 O2 175.5(8) . . . . ?
C19 C20 C21 C14 3.7(14) . . . . ?
C19 C17 C15 C14 1.2(18) . . . . ?
C19 C17 C15 C16 179.7(11) . . . . ?
C2 C3 C4 C5 2.3(13) . . . . ?
C2 C3 C6 C7 -35.9(15) . . . . ?
C2 C3 C6 C13 143.1(10) . . . . ?
C25 C22 C20 C19 141.8(10) . . . . ?
C25 C22 C20 C21 -30.3(15) . . . . ?
C25 C22 C23 C24 -4.3(17) . . . . ?
C20 C22 C25 C26 179.2(9) . . . . ?
C20 C22 C23 C24 -178.1(11) . . . . ?
C20 C19 C17 C18 -177.6(10) . . . . ?
C20 C19 C17 C15 0.6(17) . . . . ?
C20 C21 C14 C15 -2.2(15) . . . . ?
C20 C21 C14 C12 178.8(9) . . . . ?
C33 C32 C39 O5 178.7(9) . . . . ?
C33 C32 C39 C38 1.6(15) . . . . ?
C33 C32 C29 C28 -40.0(16) . . . . ?
C33 C32 C29 C30 138.4(10) . . . . ?
C33 C34 C36 C38 -2.3(16) . . . . ?
C33 C34 C36 C37 -175.6(10) . . . . ?
C30 C29 C28 C27 2.9(14) . . . . ?
C17 C19 C20 C22 -175.9(10) . . . . ?
C17 C19 C20 C21 -2.8(15) . . . . ?
C17 C15 C14 C21 -0.6(16) . . . . ?
C17 C15 C14 C12 178.4(10) . . . . ?
C5 N1 C1 C2 -0.6(16) . . . . ?
C24 N2 C26 C25 -3.4(18) . . . . ?
C13 C12 C10 C8 -3.7(15) . . . . ?
C13 C12 C10 C11 177.9(10) . . . . ?
C13 C12 C14 C21 -58.8(12) . . . . ?
C13 C12 C14 C15 122.3(12) . . . . ?
C18 C17 C15 C14 179.3(11) . . . . ?
C18 C17 C15 C16 -2.2(18) . . . . ?
C31 N3 C27 C28 -4.2(16) . . . . ?
C8 C7 C6 C3 -176.6(9) . . . . ?
C8 C7 C6 C13 4.4(15) . . . . ?
C4 C3 C2 C1 -1.6(15) . . . . ?
C4 C3 C6 C7 142.0(10) . . . . ?
C4 C3 C6 C13 -39.0(14) . . . . ?
C12 C13 C6 C3 175.4(10) . . . . ?
C12 C13 C6 C7 -5.6(15) . . . . ?
C6 C3 C2 C1 176.4(10) . . . . ?
C6 C3 C4 C5 -175.7(9) . . . . ?
C6 C7 C8 C10 -3.4(16) . . . . ?
C6 C7 C8 C9 176.5(11) . . . . ?
C6 C13 C12 C10 5.1(15) . . . . ?
C6 C13 C12 C14 -177.3(9) . . . . ?
C10 C12 C14 C21 118.7(11) . . . . ?
C10 C12 C14 C15 -60.2(14) . . . . ?
C14 C12 C10 C8 178.8(9) . . . . ?
C14 C12 C10 C11 0.4(15) . . . . ?
C27 N3 C31 C30 6.3(17) . . . . ?
C9 C8 C10 C12 -176.9(12) . . . . ?
C9 C8 C10 C11 1.6(18) . . . . ?
C16 C15 C14 C21 -179.1(10) . . . . ?
C16 C15 C14 C12 -0.1(16) . . . . ?
C23 C22 C25 C26 5.4(15) . . . . ?
C23 C22 C20 C19 -44.8(15) . . . . ?
C23 C22 C20 C21 143.1(11) . . . . ?
C35 C34 C36 C38 177.8(11) . . . . ?
C35 C34 C36 C37 4.4(15) . . . . ?
O14 S1 C40 F1 -52.6(8) 2_655 . . 3_665 ?
O14 S1 C40 F1 -172.6(8) 3_665 . . 2_655 ?
O14 S1 C40 F1 67.4(8) 2_655 . . 2_655 ?
O14 S1 C40 F1 -172.6(8) 2_655 . . . ?
O14 S1 C40 F1 67.4(8) . . . . ?
O14 S1 C40 F1 -52.6(8) . . . 2_655 ?
O14 S1 C40 F1 -52.6(8) 3_665 . . . ?
O14 S1 C40 F1 67.4(8) 3_665 . . 3_665 ?
O14 S1 C40 F1 -172.6(8) . . . 3_665 ?


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 -0.008 -0.005 -0.004 4270 1621 ' '
2 0.055 0.300 0.088 10 3 ' '
3 0.055 0.755 0.412 10 2 ' '
4 0.245 0.945 0.088 10 2 ' '
5 0.245 0.300 0.412 10 2 ' '
6 0.300 0.245 0.588 10 3 ' '
7 0.300 0.055 0.912 10 3 ' '
8 0.700 0.755 0.088 10 3 ' '
9 0.700 0.945 0.412 10 2 ' '
10 0.755 0.055 0.588 10 3 ' '
11 0.755 0.700 0.912 10 3 ' '
12 0.944 0.700 0.588 10 3 ' '
13 0.945 0.245 0.912 9 2 ' '
_platon_squeeze_details          ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_gjdj
_database_code_depnum_ccdc_archive 'CCDC 1999763'
loop_
_audit_author_name
_audit_author_address
'Xianhui Tang'
;Shanghai Jiao Tong University
China
;
_audit_update_record             
;
2020-04-28 deposited with the CCDC.	2020-07-23 downloaded from the CCDC.
;
_audit_creation_date             2019-08-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '3(C27 H20 N2 O4 P), 5(O)'
_chemical_formula_sum            'C81 H60 N6 O17 P3'
_chemical_formula_weight         1482.26
_chemical_absolute_configuration ?
_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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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      tetragonal
_space_group_IT_number           97
_space_group_name_H-M_alt        'I 4 2 2'
_space_group_name_Hall           'I 4 2'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'

_cell_length_a                   26.422(4)
_cell_length_b                   26.422(4)
_cell_length_c                   30.839(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     21529(7)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      19.13
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.107
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.915
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             16251
_exptl_crystal_preparation       ?
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.4
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_unetI/netI     0.0121
_diffrn_reflns_Laue_measured_fraction_full 0.958
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10375
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.986
_diffrn_reflns_theta_min         2.626
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.827
_reflns_Friedel_fraction_full    0.964
_reflns_Friedel_fraction_max     0.966
_reflns_number_gt                10118
_reflns_number_total             10203
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.162
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details 
;
 Flack x determined using 4555 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.467(12)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         10203
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0750
_refine_ls_restrained_S_all      1.053
_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)+(0.1572P)²+20.1922P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2202
_refine_ls_wR_factor_ref         0.2209
_refine_special_details          SQUEEZE
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C37(H37A,H37B), C35(H35A,
 H35B), C36(H36A,H36B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C22(H22), C20(H20), C21(H21), C15(H15), C30(H30), C14(H14),
 C31(H31), C33(H33), C3(H3), C32(H32), C8(H8), C9(H9), C28(H28), C25(H25),
 C4(H4), C26(H26), C27(H27)
;
_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 0.56096(4) 0.77159(4) 0.62782(3) 0.0377(3) Uani 1 1 d . . . . .
P2 P 0.34349(4) 0.65651(4) 0.5000 0.0397(3) Uani 1 2 d S T P . .
O2 O 0.61226(11) 0.77407(11) 0.59918(8) 0.0365(6) Uani 1 1 d . . . . .
O5 O 0.32694(12) 0.69525(12) 0.46148(9) 0.0433(7) Uani 1 1 d . . . . .
O4 O 0.54501(12) 0.71820(12) 0.62554(9) 0.0424(7) Uani 1 1 d . . . . .
O1 O 0.58018(12) 0.78581(12) 0.67604(9) 0.0417(6) Uani 1 1 d . . . . .
O6 O 0.39638(11) 0.67063(12) 0.51098(9) 0.0426(7) Uani 1 1 d . . . . .
O3 O 0.52609(12) 0.81271(13) 0.61521(9) 0.0457(7) Uani 1 1 d . . . . .
N1 N 0.53659(14) 0.81705(15) 0.45216(11) 0.0437(8) Uani 1 1 d . . . . .
C18 C 0.66579(16) 0.75889(15) 0.68711(11) 0.0371(8) Uani 1 1 d . . . . .
O7 O 0.52134(18) 0.6774(2) 0.54715(14) 0.0777(13) Uani 1 1 d . . . . .
C13 C 0.70045(17) 0.72313(16) 0.70152(12) 0.0409(9) Uani 1 1 d . . . . .
N3 N 0.3841(2) 0.57232(18) 0.34938(14) 0.0602(11) Uani 1 1 d . . . . .
C17 C 0.61431(16) 0.75173(16) 0.69526(12) 0.0389(8) Uani 1 1 d . . . . .
C1 C 0.27842(18) 0.69039(17) 0.44542(14) 0.0458(9) Uani 1 1 d . . . . .
C23 C 0.55865(17) 0.77951(17) 0.47427(12) 0.0403(8) Uani 1 1 d . . . . .
H23 H 0.5533 0.7462 0.4657 0.048 Uiso 1 1 calc R . . . .
C39 C 0.69332(16) 0.80245(16) 0.66554(12) 0.0383(8) Uani 1 1 d . . . . .
C11 C 0.67095(17) 0.83321(17) 0.62791(13) 0.0422(9) Uani 1 1 d . . . . .
C12 C 0.63827(16) 0.81998(16) 0.59588(13) 0.0388(8) Uani 1 1 d . . . . .
C22 C 0.58897(16) 0.78942(16) 0.50932(11) 0.0384(8) Uani 1 1 d . . . . .
H22 H 0.6047 0.7630 0.5240 0.046 Uiso 1 1 calc R . . . .
C20 C 0.57354(18) 0.87796(17) 0.49830(15) 0.0475(9) Uani 1 1 d . . . . .
H20 H 0.5783 0.9118 0.5056 0.057 Uiso 1 1 calc R . . . .
C19 C 0.59619(17) 0.84002(17) 0.52305(13) 0.0415(9) Uani 1 1 d . . . . .
C21 C 0.54442(18) 0.86545(18) 0.46332(14) 0.0465(9) Uani 1 1 d . . . . .
H21 H 0.5297 0.8910 0.4469 0.056 Uiso 1 1 calc R . . . .
C16 C 0.59804(18) 0.71150(18) 0.72043(13) 0.0451(9) Uani 1 1 d . . . . .
C15 C 0.63447(19) 0.67706(18) 0.73525(14) 0.0471(10) Uani 1 1 d . . . . .
H15 H 0.6242 0.6501 0.7525 0.056 Uiso 1 1 calc R . . . .
C38 C 0.70609(19) 0.84549(17) 0.69787(13) 0.0447(9) Uani 1 1 d . . . . .
H38A H 0.6765 0.8549 0.7147 0.054 Uiso 1 1 calc R . . . .
H38B H 0.7328 0.8352 0.7176 0.054 Uiso 1 1 calc R . . . .
C29 C 0.30865(19) 0.62760(18) 0.38940(13) 0.0463(10) Uani 1 1 d . . . . .
C7 C 0.62908(17) 0.85223(17) 0.56023(13) 0.0437(9) Uani 1 1 d . . . . .
C24 C 0.5445(2) 0.7027(2) 0.73173(15) 0.0551(12) Uani 1 1 d . . . . .
C30 C 0.35612(19) 0.64885(18) 0.38171(13) 0.0465(9) Uani 1 1 d . . . . .
H30 H 0.3627 0.6822 0.3897 0.056 Uiso 1 1 calc R . . . .
C6 C 0.23991(19) 0.71713(19) 0.46611(15) 0.0505(10) Uani 1 1 d . . . . .
C2 C 0.2670(2) 0.65603(19) 0.41139(14) 0.0494(10) Uani 1 1 d . . . . .
C40 C 0.74266(17) 0.77578(18) 0.65145(13) 0.0451(10) Uani 1 1 d . . . . .
H40A H 0.7384 0.7597 0.6234 0.054 Uiso 1 1 calc R . . . .
H40B H 0.7703 0.7998 0.6496 0.054 Uiso 1 1 calc R . . . .
C14 C 0.6851(2) 0.68184(18) 0.72509(13) 0.0473(9) Uani 1 1 d . . . . .
H14 H 0.7083 0.6576 0.7340 0.057 Uiso 1 1 calc R . . . .
C31 C 0.3934(2) 0.6201(2) 0.36216(15) 0.0543(11) Uani 1 1 d . . . . .
H31 H 0.4253 0.6340 0.3578 0.065 Uiso 1 1 calc R . . . .
C41 C 0.75307(18) 0.73641(19) 0.68647(13) 0.0462(10) Uani 1 1 d . . . . .
H41A H 0.7703 0.7071 0.6747 0.055 Uiso 1 1 calc R . . . .
H41B H 0.7731 0.7505 0.7099 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6936(2) 0.88119(19) 0.62852(15) 0.0509(10) Uani 1 1 d . . . . .
C33 C 0.2995(2) 0.5780(2) 0.37495(15) 0.0557(12) Uani 1 1 d . . . . .
H33 H 0.2680 0.5631 0.3789 0.067 Uiso 1 1 calc R . . . .
C3 C 0.2169(2) 0.6496(2) 0.39867(16) 0.0576(12) Uani 1 1 d . . . . .
H3 H 0.2091 0.6283 0.3756 0.069 Uiso 1 1 calc R . . . .
C34 C 0.24113(18) 0.75887(18) 0.5000 0.0544(15) Uani 1 2 d S T P . .
C32 C 0.3381(2) 0.5516(2) 0.35475(16) 0.0587(13) Uani 1 1 d . . . . .
H32 H 0.3321 0.5189 0.3447 0.070 Uiso 1 1 calc R . . . .
C8 C 0.6527(2) 0.9002(2) 0.56082(16) 0.0538(11) Uani 1 1 d . . . . .
H8 H 0.6469 0.9225 0.5380 0.065 Uiso 1 1 calc R . . . .
C9 C 0.6842(2) 0.9150(2) 0.59460(17) 0.0597(13) Uani 1 1 d . . . . .
H9 H 0.6988 0.9470 0.5946 0.072 Uiso 1 1 calc R . . . .
C37 C 0.7236(2) 0.8897(2) 0.66897(15) 0.0538(11) Uani 1 1 d . . . . .
H37A H 0.7156 0.9221 0.6820 0.065 Uiso 1 1 calc R . . . .
H37B H 0.7596 0.8880 0.6633 0.065 Uiso 1 1 calc R . . . .
C28 C 0.5249(3) 0.6535(3) 0.73729(18) 0.0689(15) Uani 1 1 d . . . . .
H28 H 0.5460 0.6260 0.7320 0.083 Uiso 1 1 calc R . . . .
O8 O 0.4593(3) 0.5943(3) 0.5461(2) 0.111(2) Uani 1 1 d . . . . .
C5 C 0.1899(2) 0.7084(2) 0.45323(17) 0.0592(13) Uani 1 1 d . . . . .
C25 C 0.5107(2) 0.7419(3) 0.73958(17) 0.0678(15) Uani 1 1 d . . . . .
H25 H 0.5207 0.7754 0.7361 0.081 Uiso 1 1 calc R . . . .
C35 C 0.1884(2) 0.7528(2) 0.52005(18) 0.0621(13) Uani 1 1 d . . . . .
H35A H 0.1773 0.7842 0.5333 0.074 Uiso 1 1 calc R . . . .
H35B H 0.1885 0.7264 0.5419 0.074 Uiso 1 1 calc R . . . .
C4 C 0.1786(2) 0.6750(3) 0.42065(19) 0.0656(14) Uani 1 1 d . . . . .
H4 H 0.1450 0.6692 0.4132 0.079 Uiso 1 1 calc R . . . .
N2 N 0.4447(3) 0.6823(4) 0.7580(2) 0.093(2) Uani 1 1 d . . . . .
C36 C 0.1540(3) 0.7384(3) 0.4818(2) 0.0774(18) Uani 1 1 d . . . . .
H36A H 0.1257 0.7178 0.4913 0.093 Uiso 1 1 calc R . . . .
H36B H 0.1413 0.7682 0.4670 0.093 Uiso 1 1 calc R . . . .
C26 C 0.4620(3) 0.7304(4) 0.7527(2) 0.0823(19) Uani 1 1 d . . . . .
H26 H 0.4399 0.7570 0.7581 0.099 Uiso 1 1 calc R . . . .
C27 C 0.4780(3) 0.6448(3) 0.7496(2) 0.083(2) Uani 1 1 d . . . . .
H27 H 0.4674 0.6114 0.7527 0.099 Uiso 1 1 calc R . . . .
O10 O 0.5000 0.5000 0.31076(16) 0.0288(9) Uani 1 4 d S T P . .
O9 O 0.5000 0.5000 0.5752(7) 0.162(7) Uani 1 4 d S T P . .


_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 O2 1.619(3) . ?
P1 O4 1.474(3) . ?
P1 O1 1.616(3) . ?
P1 O3 1.477(3) . ?
P2 O5 1.628(3) 8_666 ?
P2 O5 1.628(3) . ?
P2 O6 1.485(3) 8_666 ?
P2 O6 1.485(3) . ?
O2 C12 1.398(5) . ?
O5 C1 1.380(6) . ?
O1 C17 1.406(5) . ?
N1 C23 1.337(6) . ?
N1 C21 1.340(6) . ?
C18 C13 1.389(6) . ?
C18 C17 1.396(6) . ?
C18 C39 1.515(6) . ?
C13 C14 1.373(6) . ?
C13 C41 1.507(6) . ?
N3 C31 1.346(7) . ?
N3 C32 1.343(8) . ?
C17 C16 1.384(6) . ?
C1 C6 1.393(7) . ?
C1 C2 1.420(7) . ?
C23 H23 0.9300 . ?
C23 C22 1.371(6) . ?
C39 C11 1.535(6) . ?
C39 C38 1.550(5) . ?
C39 C40 1.544(6) . ?
C11 C12 1.358(6) . ?
C11 C10 1.402(6) . ?
C12 C7 1.412(6) . ?
C22 H22 0.9300 . ?
C22 C19 1.415(6) . ?
C20 H20 0.9300 . ?
C20 C19 1.395(6) . ?
C20 C21 1.366(7) . ?
C19 C7 1.474(6) . ?
C21 H21 0.9300 . ?
C16 C15 1.401(7) . ?
C16 C24 1.475(7) . ?
C15 H15 0.9300 . ?
C15 C14 1.379(7) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C37 1.539(7) . ?
C29 C30 1.394(7) . ?
C29 C2 1.495(8) . ?
C29 C33 1.406(7) . ?
C7 C8 1.413(7) . ?
C24 C28 1.409(9) . ?
C24 C25 1.390(9) . ?
C30 H30 0.9300 . ?
C30 C31 1.381(7) . ?
C6 C34 1.520(6) . ?
C6 C5 1.398(7) . ?
C2 C3 1.391(8) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C40 C41 1.525(6) . ?
C14 H14 0.9300 . ?
C31 H31 0.9300 . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C10 C9 1.398(7) . ?
C10 C37 1.494(6) . ?
C33 H33 0.9300 . ?
C33 C32 1.383(9) . ?
C3 H3 0.9300 . ?
C3 C4 1.390(9) . ?
C34 C6 1.520(6) 8_666 ?
C34 C35 1.532(7) . ?
C34 C35 1.532(7) 8_666 ?
C32 H32 0.9300 . ?
C8 H8 0.9300 . ?
C8 C9 1.390(7) . ?
C9 H9 0.9300 . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C28 H28 0.9300 . ?
C28 C27 1.317(10) . ?
C5 C4 1.371(9) . ?
C5 C36 1.519(9) . ?
C25 H25 0.9300 . ?
C25 C26 1.382(10) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C35 C36 1.537(10) . ?
C4 H4 0.9300 . ?
N2 C26 1.359(12) . ?
N2 C27 1.351(12) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C26 H26 0.9300 . ?
C27 H27 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
O4 P1 O2 104.59(17) . . ?
O4 P1 O1 110.87(17) . . ?
O4 P1 O3 120.9(2) . . ?
O1 P1 O2 103.27(16) . . ?
O3 P1 O2 110.42(18) . . ?
O3 P1 O1 105.51(17) . . ?
O5 P2 O5 101.2(2) . 8_666 ?
O6 P2 O5 105.13(16) 8_666 8_666 ?
O6 P2 O5 110.95(15) 8_666 . ?
O6 P2 O5 110.95(15) . 8_666 ?
O6 P2 O5 105.14(16) . . ?
O6 P2 O6 121.6(3) 8_666 . ?
C12 O2 P1 119.1(3) . . ?
C1 O5 P2 116.9(3) . . ?
C17 O1 P1 116.2(3) . . ?
C23 N1 C21 120.6(4) . . ?
C13 C18 C17 119.5(4) . . ?
C13 C18 C39 109.9(4) . . ?
C17 C18 C39 130.5(4) . . ?
C18 C13 C41 110.6(4) . . ?
C14 C13 C18 121.0(4) . . ?
C14 C13 C41 128.4(4) . . ?
C32 N3 C31 120.8(5) . . ?
C18 C17 O1 117.5(4) . . ?
C16 C17 O1 121.9(4) . . ?
C16 C17 C18 120.5(4) . . ?
O5 C1 C6 117.8(4) . . ?
O5 C1 C2 121.4(4) . . ?
C6 C1 C2 120.5(5) . . ?
N1 C23 H23 119.5 . . ?
N1 C23 C22 121.0(4) . . ?
C22 C23 H23 119.5 . . ?
C18 C39 C11 123.3(4) . . ?
C18 C39 C38 112.3(3) . . ?
C18 C39 C40 100.5(3) . . ?
C11 C39 C38 100.5(3) . . ?
C11 C39 C40 110.7(3) . . ?
C40 C39 C38 109.4(3) . . ?
C12 C11 C39 131.2(4) . . ?
C12 C11 C10 120.9(4) . . ?
C10 C11 C39 107.7(4) . . ?
O2 C12 C7 119.7(4) . . ?
C11 C12 O2 118.9(4) . . ?
C11 C12 C7 121.4(4) . . ?
C23 C22 H22 120.2 . . ?
C23 C22 C19 119.7(4) . . ?
C19 C22 H22 120.2 . . ?
C19 C20 H20 120.0 . . ?
C21 C20 H20 120.0 . . ?
C21 C20 C19 120.0(4) . . ?
C22 C19 C7 121.2(4) . . ?
C20 C19 C22 117.2(4) . . ?
C20 C19 C7 121.4(4) . . ?
N1 C21 C20 121.4(4) . . ?
N1 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C17 C16 C15 117.9(4) . . ?
C17 C16 C24 123.5(4) . . ?
C15 C16 C24 118.6(4) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 C16 122.2(4) . . ?
C14 C15 H15 118.9 . . ?
C39 C38 H38A 110.9 . . ?
C39 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?
C37 C38 C39 104.4(3) . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
C30 C29 C2 122.5(4) . . ?
C30 C29 C33 118.4(5) . . ?
C33 C29 C2 119.1(4) . . ?
C12 C7 C19 125.1(4) . . ?
C12 C7 C8 117.1(4) . . ?
C8 C7 C19 117.8(4) . . ?
C28 C24 C16 121.8(6) . . ?
C25 C24 C16 122.7(5) . . ?
C25 C24 C28 115.5(6) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 C29 119.6(4) . . ?
C31 C30 H30 120.2 . . ?
C1 C6 C34 131.9(5) . . ?
C1 C6 C5 118.4(5) . . ?
C5 C6 C34 109.6(5) . . ?
C1 C2 C29 120.0(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 C29 120.7(5) . . ?
C39 C40 H40A 110.7 . . ?
C39 C40 H40B 110.7 . . ?
H40A C40 H40B 108.8 . . ?
C41 C40 C39 105.3(3) . . ?
C41 C40 H40A 110.7 . . ?
C41 C40 H40B 110.7 . . ?
C13 C14 C15 118.7(5) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
N3 C31 C30 120.9(5) . . ?
N3 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C13 C41 C40 102.1(3) . . ?
C13 C41 H41A 111.3 . . ?
C13 C41 H41B 111.3 . . ?
C40 C41 H41A 111.3 . . ?
C40 C41 H41B 111.3 . . ?
H41A C41 H41B 109.2 . . ?
C11 C10 C37 111.9(4) . . ?
C9 C10 C11 119.5(4) . . ?
C9 C10 C37 128.6(4) . . ?
C29 C33 H33 120.4 . . ?
C32 C33 C29 119.1(5) . . ?
C32 C33 H33 120.4 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(5) . . ?
C4 C3 H3 120.1 . . ?
C6 C34 C6 120.2(6) 8_666 . ?
C6 C34 C35 100.5(3) 8_666 8_666 ?
C6 C34 C35 112.6(3) . 8_666 ?
C6 C34 C35 112.6(3) 8_666 . ?
C6 C34 C35 100.5(3) . . ?
C35 C34 C35 110.7(6) . 8_666 ?
N3 C32 C33 121.1(5) . . ?
N3 C32 H32 119.5 . . ?
C33 C32 H32 119.5 . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(4) . . ?
C9 C8 H8 119.1 . . ?
C10 C9 H9 120.4 . . ?
C8 C9 C10 119.2(5) . . ?
C8 C9 H9 120.4 . . ?
C38 C37 H37A 111.3 . . ?
C38 C37 H37B 111.3 . . ?
C10 C37 C38 102.2(4) . . ?
C10 C37 H37A 111.3 . . ?
C10 C37 H37B 111.3 . . ?
H37A C37 H37B 109.2 . . ?
C24 C28 H28 118.6 . . ?
C27 C28 C24 122.8(8) . . ?
C27 C28 H28 118.6 . . ?
C6 C5 C36 109.8(5) . . ?
C4 C5 C6 121.3(5) . . ?
C4 C5 C36 128.7(6) . . ?
C24 C25 H25 120.5 . . ?
C26 C25 C24 119.0(7) . . ?
C26 C25 H25 120.5 . . ?
C34 C35 H35A 110.8 . . ?
C34 C35 H35B 110.8 . . ?
C34 C35 C36 104.8(4) . . ?
H35A C35 H35B 108.9 . . ?
C36 C35 H35A 110.8 . . ?
C36 C35 H35B 110.8 . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.7 . . ?
C27 N2 C26 116.3(7) . . ?
C5 C36 C35 101.8(5) . . ?
C5 C36 H36A 111.4 . . ?
C5 C36 H36B 111.4 . . ?
C35 C36 H36A 111.4 . . ?
C35 C36 H36B 111.4 . . ?
H36A C36 H36B 109.3 . . ?
C25 C26 H26 118.2 . . ?
N2 C26 C25 123.7(8) . . ?
N2 C26 H26 118.2 . . ?
C28 C27 N2 122.7(8) . . ?
C28 C27 H27 118.6 . . ?
N2 C27 H27 118.6 . . ?


# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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 0.484 -0.030 -0.002 9698 907 ' '
_platon_squeeze_details          ?

_olex2_submission_special_instructions 'No special instructions were received'
