# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2022

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

data_tx11217_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2210218'
loop_
_audit_author_name
_audit_author_address
Meng
;ICCAS
China
;
_audit_update_record             
;
2022-09-29 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-07
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C20 H12 O4 P), 2(C29 H20 N)'
_chemical_formula_sum            'C98 H64 N2 O8 P2'
_chemical_formula_weight         1459.45
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   23.1912(7)
_cell_length_b                   6.81437(18)
_cell_length_c                   30.7762(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.231(3)
_cell_angle_gamma                90
_cell_volume                     4734.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    18108
_cell_measurement_temperature    169.98(10)
_cell_measurement_theta_max      75.7940
_cell_measurement_theta_min      2.1430
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72282
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.121a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    1.024
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1520
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0687
_diffrn_reflns_av_unetI/netI     0.0610
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            50297
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.909
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.933
_diffrn_reflns_theta_min         2.164
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -57.00  25.00   0.50    0.50    --  -47.45  88.00 -42.00  164
  2  ω    -24.00  74.00   0.50    0.50    --   47.45 -88.00-158.00  196
  3  ω   -163.00 -79.00   0.50    5.00    -- -104.50 -88.00-158.00  168
  4  ω     43.00  80.00   0.50    5.00    --  107.36 -88.00-158.00   74
  5  ω    114.00 142.00   0.50    5.00    --  107.36  88.00 -42.00   56
  6  ω    102.00 133.00   0.50    5.00    --  107.36 -88.00-158.00   62
  7  ω   -119.00 -94.00   0.50    0.50    --  -47.45-125.00-120.00   50
  8  ω   -107.00 -38.00   0.50    0.50    --  -47.45 -77.00 150.00  138
  9  ω   -115.00 -76.00   0.50    0.50    --  -47.45-125.00 -30.00   78
 10  ω    -34.00   8.00   0.50    0.50    --  -47.45  37.00  90.00   84
 11  ω     43.00 114.00   0.50    0.50    --   47.45  57.00 120.00  142
 12  ω   -158.00 -89.00   0.50    5.00    -- -104.50 -57.00 150.00  138
 13  ω    -59.00 -32.00   0.50    5.00    -- -104.50  57.00 -30.00   54
 14  ω   -127.00 -94.00   0.50    5.00    -- -104.50 -77.00 -90.00   66
 15  ω   -172.00-147.00   0.50    5.00    -- -104.50 -77.00 -90.00   50
 16  ω   -110.00 -40.00   0.50    5.00    -- -104.50 125.00-150.00  140
 17  ω    -62.00 -32.00   0.50    5.00    -- -104.50  57.00-180.00   60
 18  ω   -107.00 -72.00   0.50    5.00    -- -104.50 125.00-120.00   70
 19  ω    -62.00 -32.00   0.50    5.00    -- -104.50  57.00-120.00   60
 20  ω   -172.00-129.00   0.50    5.00    -- -104.50 -19.00-180.00   86
 21  ω    -61.00 -33.00   0.50    5.00    -- -104.50  57.00 -90.00   56
 22  ω   -142.00 -89.00   0.50    5.00    -- -104.50 -57.00 -90.00  106
 23  ω    -60.00 -33.00   0.50    5.00    -- -104.50  57.00 -60.00   54
 24  ω    -88.00 -62.00   0.50    5.00    -- -104.50  88.00 -42.00   52
 25  ω   -111.00 -33.00   0.50    5.00    -- -104.50 125.00 -30.00  156
 26  ω   -100.00 -38.00   0.50    5.00    -- -104.50  77.00 120.00  124
 27  ω    -66.00 -32.00   0.50    5.00    -- -104.50 125.00-120.00   68
 28  ω    143.00 178.00   0.50    5.00    --  107.36  37.00  30.00   70
 29  ω     96.00 123.00   0.50    5.00    --  107.36  37.00  30.00   54
 30  ω     35.00 104.00   0.50    5.00    --  107.36-125.00-180.00  138
 31  ω     85.00 111.00   0.50    5.00    --  107.36  77.00-120.00   52
 32  ω     35.00  85.00   0.50    5.00    --  107.36 -99.00 -30.00  100
 33  ω    124.00 150.00   0.50    5.00    --  107.36  77.00-120.00   52
 34  ω     45.00  91.00   0.50    5.00    --  107.36 -99.00  30.00   92
 35  ω     36.00  98.00   0.50    5.00    --  107.36 -99.00-180.00  124
 36  ω     41.00  67.00   0.50    5.00    --  107.36 -57.00 -30.00   52
 37  ω    147.00 175.00   0.50    5.00    --  107.36  57.00  60.00   56
 38  ω     93.00 119.00   0.50    5.00    --  107.36  57.00  60.00   52
 39  ω     37.00  68.00   0.50    5.00    --  107.36 -57.00-180.00   62
 40  ω    101.00 176.00   0.50    5.00    --  107.36  19.00  60.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.770
_reflns_Friedel_fraction_full    0.954
_reflns_Friedel_fraction_max     0.866
_reflns_number_gt                14213
_reflns_number_total             18402
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.047
_refine_ls_abs_structure_details 
;
 Flack x determined using 5100 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(15)
_refine_ls_extinction_coef       0.00037(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     992
_refine_ls_number_reflns         18402
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0550
_refine_ls_restrained_S_all      1.022
_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)+(0.0946P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1546
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C22(H22), C23(H23), C28(H28), C29(H29), C35(H35), C36(H36),
  C41(H41), C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), N79(H79), C56(H56), C57(H57), C61(H61), C62(H62), C65(H65), C66(H66),
  C67(H67), C68(H68), C69(H69), C71(H71), C72(H72), C74(H74), C75(H75),
 C77(H77), C78(H78), C80(H80), C81(H81), C83(H83), C84(H84), N113(H113),
 C90(H90), C91(H91), C95(H95), C96(H96), C99(H99), C100(H100), C101(H101),
 C103(H103), C104(H104), C105(H105), C106(H106), C108(H108), C109(H109),
 C111(H111), C112(H112), C114(H114), C115(H115), C117(H117), C118(H118)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
P10 P 0.80344(5) 0.64198(16) 0.63326(3) 0.0457(2) Uani 1 1 d . . . . .
O9 O 0.81027(13) 0.4275(4) 0.61228(8) 0.0496(7) Uani 1 1 d . . . . .
O11 O 0.78252(12) 0.7729(4) 0.58839(9) 0.0459(6) Uani 1 1 d . . . . .
O24 O 0.75555(12) 0.6494(5) 0.65678(9) 0.0526(7) Uani 1 1 d . . . . .
O25 O 0.86413(13) 0.6956(5) 0.65663(8) 0.0529(7) Uani 1 1 d . . . . .
C1 C 0.85620(17) 0.5810(6) 0.50229(13) 0.0452(9) Uani 1 1 d . . . . .
C2 C 0.81434(18) 0.5978(6) 0.53039(11) 0.0446(9) Uani 1 1 d . . . . .
C3 C 0.77109(17) 0.4410(6) 0.53334(12) 0.0425(8) Uani 1 1 d . . . . .
C4 C 0.72924(18) 0.3686(6) 0.49484(13) 0.0452(8) Uani 1 1 d . . . . .
C5 C 0.69160(19) 0.2114(6) 0.49973(14) 0.0499(9) Uani 1 1 d . . . . .
C6 C 0.69430(19) 0.1313(7) 0.54249(15) 0.0517(9) Uani 1 1 d . . . . .
H6 H 0.669707 0.023319 0.545730 0.062 Uiso 1 1 calc R . . . .
C7 C 0.7321(2) 0.2082(6) 0.57920(14) 0.0520(9) Uani 1 1 d . . . . .
H7 H 0.732681 0.157585 0.608066 0.062 Uiso 1 1 calc R . . . .
C8 C 0.76952(17) 0.3606(6) 0.57401(12) 0.0434(8) Uani 1 1 d . . . . .
C12 C 0.81844(17) 0.7619(6) 0.55733(12) 0.0446(8) Uani 1 1 d . . . . .
C13 C 0.8555(2) 0.9175(7) 0.55503(15) 0.0551(10) Uani 1 1 d . . . . .
H13 H 0.855499 1.028854 0.573615 0.066 Uiso 1 1 calc R . . . .
C14 C 0.8926(2) 0.9123(7) 0.52577(15) 0.0566(11) Uani 1 1 d . . . . .
H14 H 0.916758 1.021975 0.523041 0.068 Uiso 1 1 calc R . . . .
C15 C 0.8941(2) 0.7423(7) 0.50004(14) 0.0545(10) Uani 1 1 d . . . . .
C16 C 0.86112(19) 0.4107(6) 0.47826(13) 0.0497(9) Uani 1 1 d . . . . .
H16 H 0.835016 0.304352 0.479434 0.060 Uiso 1 1 calc R . . . .
C17 C 0.9028(2) 0.3917(9) 0.45280(18) 0.0675(13) Uani 1 1 d . . . . .
H17 H 0.906627 0.272508 0.437699 0.081 Uiso 1 1 calc R . . . .
C18 C 0.9401(2) 0.5569(10) 0.44979(18) 0.0730(15) Uani 1 1 d . . . . .
H18 H 0.967774 0.549629 0.431400 0.088 Uiso 1 1 calc R . . . .
C19 C 0.9360(2) 0.7214(10) 0.47275(17) 0.0708(14) Uani 1 1 d . . . . .
H19 H 0.961793 0.827672 0.470823 0.085 Uiso 1 1 calc R . . . .
C20 C 0.72276(18) 0.4572(7) 0.45197(12) 0.0478(9) Uani 1 1 d . . . . .
H20 H 0.746476 0.567088 0.448431 0.057 Uiso 1 1 calc R . . . .
C21 C 0.6818(2) 0.3832(8) 0.41532(14) 0.0580(11) Uani 1 1 d . . . . .
H21 H 0.678040 0.441714 0.386785 0.070 Uiso 1 1 calc R . . . .
C22 C 0.6454(2) 0.2197(8) 0.42048(16) 0.0639(12) Uani 1 1 d . . . . .
H22 H 0.618092 0.167488 0.395338 0.077 Uiso 1 1 calc R . . . .
C23 C 0.6501(2) 0.1393(8) 0.46152(16) 0.0583(10) Uani 1 1 d . . . . .
H23 H 0.625075 0.032621 0.464848 0.070 Uiso 1 1 calc R . . . .
P32 P 0.68762(5) 0.50063(16) 0.86031(3) 0.0468(2) Uani 1 1 d . . . . .
O31 O 0.68522(14) 0.3020(4) 0.88804(8) 0.0536(7) Uani 1 1 d . . . . .
O33 O 0.70779(13) 0.6582(4) 0.90073(8) 0.0496(6) Uani 1 1 d . . . . .
O49 O 0.73468(12) 0.4976(5) 0.83597(9) 0.0517(7) Uani 1 1 d . . . . .
O50 O 0.62528(13) 0.5366(5) 0.83658(9) 0.0531(7) Uani 1 1 d . . . . .
C26 C 0.77080(19) 0.3152(6) 1.00422(13) 0.0497(9) Uani 1 1 d . . . . .
C27 C 0.8133(2) 0.1696(7) 1.00199(15) 0.0592(11) Uani 1 1 d . . . . .
C28 C 0.8123(3) 0.0755(7) 0.96211(17) 0.0661(13) Uani 1 1 d . . . . .
H28 H 0.841339 -0.021686 0.960970 0.079 Uiso 1 1 calc R . . . .
C29 C 0.7709(2) 0.1187(7) 0.92448(15) 0.0599(11) Uani 1 1 d . . . . .
H29 H 0.770697 0.052283 0.897310 0.072 Uiso 1 1 calc R . . . .
C30 C 0.7288(2) 0.2615(6) 0.92628(13) 0.0501(9) Uani 1 1 d . . . . .
C34 C 0.67464(18) 0.6634(7) 0.93309(12) 0.0498(9) Uani 1 1 d . . . . .
C35 C 0.6388(2) 0.8266(7) 0.93393(15) 0.0594(11) Uani 1 1 d . . . . .
H35 H 0.638818 0.932645 0.913893 0.071 Uiso 1 1 calc R . . . .
C36 C 0.6032(2) 0.8321(9) 0.96446(16) 0.0693(14) Uani 1 1 d . . . . .
H36 H 0.578866 0.943340 0.965476 0.083 Uiso 1 1 calc R . . . .
C37 C 0.6028(2) 0.6761(9) 0.99368(15) 0.0635(12) Uani 1 1 d . . . . .
C38 C 0.64033(18) 0.5106(8) 0.99360(13) 0.0527(10) Uani 1 1 d . . . . .
C39 C 0.68116(18) 0.5142(7) 0.96401(12) 0.0474(9) Uani 1 1 d . . . . .
C40 C 0.72628(19) 0.3606(6) 0.96461(13) 0.0480(9) Uani 1 1 d . . . . .
C41 C 0.77410(19) 0.4164(7) 1.04544(13) 0.0528(10) Uani 1 1 d . . . . .
H41 H 0.746435 0.517189 1.047222 0.063 Uiso 1 1 calc R . . . .
C42 C 0.8176(2) 0.3674(8) 1.08278(14) 0.0635(12) Uani 1 1 d . . . . .
H42 H 0.819247 0.434451 1.110095 0.076 Uiso 1 1 calc R . . . .
C43 C 0.8595(2) 0.2203(10) 1.08091(16) 0.0759(16) Uani 1 1 d . . . . .
H43 H 0.888651 0.185796 1.106828 0.091 Uiso 1 1 calc R . . . .
C44 C 0.8575(2) 0.1281(8) 1.04135(16) 0.0653(12) Uani 1 1 d . . . . .
H44 H 0.886703 0.032165 1.039948 0.078 Uiso 1 1 calc R . . . .
C45 C 0.6365(2) 0.3461(8) 1.02109(15) 0.0630(12) Uani 1 1 d . . . . .
H45 H 0.661743 0.236176 1.021273 0.076 Uiso 1 1 calc R . . . .
C46 C 0.5958(2) 0.3469(11) 1.04758(18) 0.0771(16) Uani 1 1 d . . . . .
H46 H 0.591737 0.234366 1.064869 0.093 Uiso 1 1 calc R . . . .
C47 C 0.5601(3) 0.5134(13) 1.0492(2) 0.0852(18) Uani 1 1 d . . . . .
H47 H 0.533788 0.515743 1.068737 0.102 Uiso 1 1 calc R . . . .
C48 C 0.5635(2) 0.6700(11) 1.02268(18) 0.0791(17) Uani 1 1 d . . . . .
H48 H 0.538581 0.779809 1.023644 0.095 Uiso 1 1 calc R . . . .
N79 N 0.59517(16) 0.5649(5) 0.74982(10) 0.0485(8) Uani 1 1 d . . . . .
H79 H 0.599807 0.558592 0.778977 0.058 Uiso 1 1 calc R . . . .
C55 C 0.3597(2) 0.5197(6) 0.28804(13) 0.0545(11) Uani 1 1 d . . . . .
C56 C 0.3585(2) 0.5208(6) 0.33461(14) 0.0520(10) Uani 1 1 d . . . . .
H56 H 0.323386 0.482775 0.343375 0.062 Uiso 1 1 calc R . . . .
C57 C 0.4071(2) 0.5760(6) 0.36629(13) 0.0501(10) Uani 1 1 d . . . . .
H57 H 0.404675 0.581048 0.396667 0.060 Uiso 1 1 calc R . . . .
C58 C 0.46166(19) 0.6264(6) 0.35492(12) 0.0453(9) Uani 1 1 d . . . . .
C59 C 0.4644(2) 0.6257(6) 0.30901(12) 0.0475(9) Uani 1 1 d . . . . .
C60 C 0.5161(2) 0.6746(7) 0.29630(13) 0.0554(11) Uani 1 1 d . . . . .
C61 C 0.5159(3) 0.6728(8) 0.24933(14) 0.0694(14) Uani 1 1 d . . . . .
H61 H 0.551386 0.705182 0.240447 0.083 Uiso 1 1 calc R . . . .
C62 C 0.4685(3) 0.6279(8) 0.21845(14) 0.0735(15) Uani 1 1 d . . . . .
H62 H 0.470228 0.631086 0.187913 0.088 Uiso 1 1 calc R . . . .
C63 C 0.4146(3) 0.5746(7) 0.23008(13) 0.0642(14) Uani 1 1 d . . . . .
C64 C 0.4119(2) 0.5749(6) 0.27587(13) 0.0544(12) Uani 1 1 d . . . . .
C65 C 0.3107(3) 0.4638(7) 0.25442(16) 0.0699(15) Uani 1 1 d . . . . .
H65 H 0.275106 0.424008 0.262184 0.084 Uiso 1 1 calc R . . . .
C66 C 0.3137(3) 0.4661(8) 0.21043(16) 0.085(2) Uani 1 1 d . . . . .
H66 H 0.279948 0.429869 0.188061 0.102 Uiso 1 1 calc R . . . .
C67 C 0.3639(3) 0.5190(8) 0.19845(15) 0.0703(15) Uani 1 1 d . . . . .
H67 H 0.364837 0.518419 0.167742 0.084 Uiso 1 1 calc R . . . .
C68 C 0.5671(2) 0.7243(7) 0.33010(15) 0.0590(11) Uani 1 1 d . . . . .
H68 H 0.603041 0.758318 0.322095 0.071 Uiso 1 1 calc R . . . .
C69 C 0.5644(2) 0.7230(7) 0.37350(14) 0.0548(10) Uani 1 1 d . . . . .
H69 H 0.599093 0.756091 0.395378 0.066 Uiso 1 1 calc R . . . .
C70 C 0.51388(18) 0.6760(6) 0.38754(12) 0.0459(9) Uani 1 1 d . . . . .
C71 C 0.51412(19) 0.6762(6) 0.43541(12) 0.0451(8) Uani 1 1 d . . . . .
H71 H 0.477568 0.700885 0.443389 0.054 Uiso 1 1 calc R . . . .
C72 C 0.56134(19) 0.6445(6) 0.46838(12) 0.0470(9) Uani 1 1 d . . . . .
H72 H 0.597756 0.622851 0.459947 0.056 Uiso 1 1 calc R . . . .
C73 C 0.57524(16) 0.6088(5) 0.60907(11) 0.0394(8) Uani 1 1 d . . . . .
C74 C 0.62336(19) 0.5878(7) 0.59111(13) 0.0515(10) Uani 1 1 d . . . . .
H74 H 0.661163 0.563781 0.610105 0.062 Uiso 1 1 calc R . . . .
C75 C 0.6177(2) 0.6010(7) 0.54540(13) 0.0528(10) Uani 1 1 d . . . . .
H75 H 0.651855 0.583488 0.533674 0.063 Uiso 1 1 calc R . . . .
C76 C 0.56338(17) 0.6393(5) 0.51602(12) 0.0415(8) Uani 1 1 d . . . . .
C77 C 0.51537(17) 0.6620(6) 0.53484(12) 0.0451(8) Uani 1 1 d . . . . .
H77 H 0.477513 0.686604 0.515972 0.054 Uiso 1 1 calc R . . . .
C78 C 0.52066(16) 0.6503(6) 0.57996(12) 0.0442(8) Uani 1 1 d . . . . .
H78 H 0.486715 0.670598 0.591787 0.053 Uiso 1 1 calc R . . . .
C80 C 0.5427(2) 0.6171(6) 0.72408(12) 0.0488(9) Uani 1 1 d . . . . .
H80 H 0.510636 0.644201 0.737595 0.059 Uiso 1 1 calc R . . . .
C81 C 0.53444(18) 0.6323(6) 0.67913(12) 0.0470(9) Uani 1 1 d . . . . .
H81 H 0.496794 0.670313 0.661712 0.056 Uiso 1 1 calc R . . . .
C82 C 0.58094(17) 0.5923(5) 0.65795(12) 0.0389(8) Uani 1 1 d . . . . .
C83 C 0.63551(18) 0.5330(6) 0.68615(12) 0.0446(8) Uani 1 1 d . . . . .
H83 H 0.668259 0.501055 0.673747 0.054 Uiso 1 1 calc R . . . .
C84 C 0.64071(17) 0.5220(6) 0.73127(12) 0.0455(9) Uani 1 1 d . . . . .
H84 H 0.677458 0.483107 0.749933 0.055 Uiso 1 1 calc R . . . .
N113 N 0.89150(16) 0.7033(5) 0.74415(10) 0.0494(8) Uani 1 1 d . . . . .
H113 H 0.886889 0.706420 0.714974 0.059 Uiso 1 1 calc R . . . .
C89 C 1.1347(2) 0.7069(6) 1.20835(13) 0.0530(11) Uani 1 1 d . . . . .
C90 C 1.1361(2) 0.7045(6) 1.16220(14) 0.0544(10) Uani 1 1 d . . . . .
H90 H 1.173190 0.705515 1.153971 0.065 Uiso 1 1 calc R . . . .
C91 C 1.08529(19) 0.7008(6) 1.12998(12) 0.0467(9) Uani 1 1 d . . . . .
H91 H 1.087878 0.697019 1.099630 0.056 Uiso 1 1 calc R . . . .
C92 C 1.0292(2) 0.7022(5) 1.13961(12) 0.0480(10) Uani 1 1 d . . . . .
C93 C 1.0248(2) 0.7007(6) 1.18568(13) 0.0529(10) Uani 1 1 d . . . . .
C94 C 0.9711(2) 0.7012(7) 1.19739(14) 0.0615(12) Uani 1 1 d . . . . .
C95 C 0.9700(3) 0.6970(10) 1.24362(16) 0.0813(16) Uani 1 1 d . . . . .
H95 H 0.933021 0.698117 1.251945 0.098 Uiso 1 1 calc R . . . .
C96 C 1.0204(3) 0.6914(10) 1.27554(16) 0.0836(18) Uani 1 1 d . . . . .
H96 H 1.018073 0.683829 1.305917 0.100 Uiso 1 1 calc R . . . .
C97 C 1.0762(3) 0.6965(7) 1.26538(14) 0.0699(15) Uani 1 1 d . . . . .
C98 C 1.0787(2) 0.7003(6) 1.21985(13) 0.0571(12) Uani 1 1 d . . . . .
C99 C 1.1293(3) 0.7002(8) 1.29804(14) 0.0787(18) Uani 1 1 d . . . . .
H99 H 1.128030 0.694593 1.328654 0.094 Uiso 1 1 calc R . . . .
C100 C 1.1834(3) 0.7118(7) 1.28665(15) 0.0729(16) Uani 1 1 d . . . . .
H100 H 1.218817 0.714668 1.309383 0.088 Uiso 1 1 calc R . . . .
C101 C 1.1862(2) 0.7192(7) 1.24230(15) 0.0659(13) Uani 1 1 d . . . . .
H101 H 1.223495 0.732876 1.234805 0.079 Uiso 1 1 calc R . . . .
C102 C 0.9751(2) 0.7093(6) 1.10618(13) 0.0505(9) Uani 1 1 d . . . . .
C103 C 0.9218(2) 0.7151(7) 1.11969(14) 0.0618(12) Uani 1 1 d . . . . .
H103 H 0.885948 0.719733 1.097382 0.074 Uiso 1 1 calc R . . . .
C104 C 0.9185(3) 0.7144(9) 1.16357(16) 0.0703(13) Uani 1 1 d . . . . .
H104 H 0.881114 0.722713 1.171200 0.084 Uiso 1 1 calc R . . . .
C105 C 0.97542(19) 0.7121(6) 1.05852(12) 0.0464(9) Uani 1 1 d . . . . .
H105 H 1.009372 0.763716 1.050168 0.056 Uiso 1 1 calc R . . . .
C106 C 0.93060(19) 0.6462(6) 1.02599(12) 0.0479(9) Uani 1 1 d . . . . .
H106 H 0.897897 0.588179 1.034922 0.057 Uiso 1 1 calc R . . . .
C107 C 0.91348(16) 0.6817(5) 0.88443(11) 0.0388(8) Uani 1 1 d . . . . .
C108 C 0.86734(18) 0.6195(6) 0.90276(13) 0.0475(9) Uani 1 1 d . . . . .
H108 H 0.830287 0.586595 0.883681 0.057 Uiso 1 1 calc R . . . .
C109 C 0.8746(2) 0.6048(6) 0.94839(14) 0.0519(10) Uani 1 1 d . . . . .
H109 H 0.842552 0.558756 0.960131 0.062 Uiso 1 1 calc R . . . .
C110 C 0.92773(18) 0.6559(5) 0.97774(12) 0.0454(9) Uani 1 1 d . . . . .
C111 C 0.97366(18) 0.7175(6) 0.95920(12) 0.0455(9) Uani 1 1 d . . . . .
H111 H 1.010706 0.750465 0.978283 0.055 Uiso 1 1 calc R . . . .
C112 C 0.96687(17) 0.7320(5) 0.91417(12) 0.0425(8) Uani 1 1 d . . . . .
H112 H 0.999107 0.777206 0.902607 0.051 Uiso 1 1 calc R . . . .
C114 C 0.94588(19) 0.7076(7) 0.77010(13) 0.0508(9) Uani 1 1 d . . . . .
H114 H 0.979133 0.716163 0.757014 0.061 Uiso 1 1 calc R . . . .
C115 C 0.95425(18) 0.6997(6) 0.81582(12) 0.0462(9) Uani 1 1 d . . . . .
H115 H 0.993303 0.699450 0.834050 0.055 Uiso 1 1 calc R . . . .
C116 C 0.90611(17) 0.6921(5) 0.83545(12) 0.0414(8) Uani 1 1 d . . . . .
C117 C 0.85005(17) 0.6891(6) 0.80637(12) 0.0442(8) Uani 1 1 d . . . . .
H117 H 0.815739 0.683218 0.818282 0.053 Uiso 1 1 calc R . . . .
C118 C 0.84384(17) 0.6944(6) 0.76138(13) 0.0441(8) Uani 1 1 d . . . . .
H118 H 0.805414 0.691828 0.742174 0.053 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
P10 O9 1.620(3) . ?
P10 O11 1.622(3) . ?
P10 O24 1.459(3) . ?
P10 O25 1.472(3) . ?
O9 C8 1.406(5) . ?
O11 C12 1.406(5) . ?
C1 C2 1.445(6) . ?
C1 C15 1.419(6) . ?
C1 C16 1.395(6) . ?
C2 C3 1.482(6) . ?
C2 C12 1.382(6) . ?
C3 C4 1.436(5) . ?
C3 C8 1.375(5) . ?
C4 C5 1.412(6) . ?
C4 C20 1.427(6) . ?
C5 C6 1.413(6) . ?
C5 C23 1.426(6) . ?
C6 C7 1.366(6) . ?
C7 C8 1.387(6) . ?
C12 C13 1.376(6) . ?
C13 C14 1.381(7) . ?
C14 C15 1.408(7) . ?
C15 C19 1.429(7) . ?
C16 C17 1.382(7) . ?
C17 C18 1.436(8) . ?
C18 C19 1.340(9) . ?
C20 C21 1.392(6) . ?
C21 C22 1.428(7) . ?
C22 C23 1.358(7) . ?
P32 O31 1.608(3) . ?
P32 O33 1.629(3) . ?
P32 O49 1.459(3) . ?
P32 O50 1.483(3) . ?
O31 C30 1.392(5) . ?
O33 C34 1.391(5) . ?
C26 C27 1.411(7) . ?
C26 C40 1.439(5) . ?
C26 C41 1.430(6) . ?
C27 C28 1.381(7) . ?
C27 C44 1.424(6) . ?
C28 C29 1.357(7) . ?
C29 C30 1.389(7) . ?
C30 C40 1.372(6) . ?
C34 C35 1.392(7) . ?
C34 C39 1.377(6) . ?
C35 C36 1.386(8) . ?
C36 C37 1.394(8) . ?
C37 C38 1.426(7) . ?
C37 C48 1.414(8) . ?
C38 C39 1.456(6) . ?
C38 C45 1.419(7) . ?
C39 C40 1.477(6) . ?
C41 C42 1.386(6) . ?
C42 C43 1.405(8) . ?
C43 C44 1.362(8) . ?
C45 C46 1.382(8) . ?
C46 C47 1.412(10) . ?
C47 C48 1.357(10) . ?
N79 C80 1.339(5) . ?
N79 C84 1.343(6) . ?
C55 C56 1.440(6) . ?
C55 C64 1.399(7) . ?
C55 C65 1.403(6) . ?
C56 C57 1.364(6) . ?
C57 C58 1.429(7) . ?
C58 C59 1.429(5) . ?
C58 C70 1.426(5) . ?
C59 C60 1.383(7) . ?
C59 C64 1.440(6) . ?
C60 C61 1.445(6) . ?
C60 C68 1.426(6) . ?
C61 C62 1.314(8) . ?
C62 C63 1.424(9) . ?
C63 C64 1.424(6) . ?
C63 C67 1.396(7) . ?
C65 C66 1.372(8) . ?
C66 C67 1.348(9) . ?
C68 C69 1.351(6) . ?
C69 C70 1.377(7) . ?
C70 C71 1.472(5) . ?
C71 C72 1.329(5) . ?
C72 C76 1.456(5) . ?
C73 C74 1.361(6) . ?
C73 C78 1.402(5) . ?
C73 C82 1.484(5) . ?
C74 C75 1.386(6) . ?
C75 C76 1.397(5) . ?
C76 C77 1.376(6) . ?
C77 C78 1.368(5) . ?
C80 C81 1.356(5) . ?
C81 C82 1.409(6) . ?
C82 C83 1.420(5) . ?
C83 C84 1.368(5) . ?
N113 C114 1.330(5) . ?
N113 C118 1.332(6) . ?
C89 C90 1.429(6) . ?
C89 C98 1.423(7) . ?
C89 C101 1.398(6) . ?
C90 C91 1.356(6) . ?
C91 C92 1.399(7) . ?
C92 C93 1.445(6) . ?
C92 C102 1.430(5) . ?
C93 C94 1.373(7) . ?
C93 C98 1.438(6) . ?
C94 C95 1.429(7) . ?
C94 C104 1.414(7) . ?
C95 C96 1.344(9) . ?
C96 C97 1.400(9) . ?
C97 C98 1.415(6) . ?
C97 C99 1.400(7) . ?
C99 C100 1.380(9) . ?
C100 C101 1.382(8) . ?
C102 C103 1.391(7) . ?
C102 C105 1.469(5) . ?
C103 C104 1.370(7) . ?
C105 C106 1.345(5) . ?
C106 C110 1.473(5) . ?
C107 C108 1.386(6) . ?
C107 C112 1.403(5) . ?
C107 C116 1.479(5) . ?
C108 C109 1.379(6) . ?
C109 C110 1.395(5) . ?
C110 C111 1.384(6) . ?
C111 C112 1.362(5) . ?
C114 C115 1.377(6) . ?
C115 C116 1.387(6) . ?
C116 C117 1.400(5) . ?
C117 C118 1.360(5) . ?

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
O9 P10 O11 101.20(14) . . ?
O24 P10 O9 112.58(18) . . ?
O24 P10 O11 106.86(16) . . ?
O24 P10 O25 120.02(16) . . ?
O25 P10 O9 104.40(17) . . ?
O25 P10 O11 110.21(17) . . ?
C8 O9 P10 121.2(2) . . ?
C12 O11 P10 116.2(2) . . ?
C15 C1 C2 118.4(4) . . ?
C16 C1 C2 122.1(4) . . ?
C16 C1 C15 119.5(4) . . ?
C1 C2 C3 122.4(4) . . ?
C12 C2 C1 117.4(4) . . ?
C12 C2 C3 120.1(4) . . ?
C4 C3 C2 122.4(3) . . ?
C8 C3 C2 120.2(3) . . ?
C8 C3 C4 117.4(4) . . ?
C5 C4 C3 119.3(4) . . ?
C5 C4 C20 118.9(4) . . ?
C20 C4 C3 121.7(4) . . ?
C4 C5 C6 119.7(4) . . ?
C4 C5 C23 119.4(4) . . ?
C6 C5 C23 120.9(4) . . ?
C7 C6 C5 120.4(4) . . ?
C6 C7 C8 119.5(4) . . ?
C3 C8 O9 118.7(4) . . ?
C3 C8 C7 123.5(4) . . ?
C7 C8 O9 117.7(3) . . ?
C2 C12 O11 118.7(4) . . ?
C13 C12 O11 117.9(4) . . ?
C13 C12 C2 123.4(4) . . ?
C12 C13 C14 120.2(4) . . ?
C13 C14 C15 119.2(4) . . ?
C1 C15 C19 117.6(5) . . ?
C14 C15 C1 120.9(4) . . ?
C14 C15 C19 121.4(5) . . ?
C17 C16 C1 122.1(4) . . ?
C16 C17 C18 118.2(5) . . ?
C19 C18 C17 120.4(5) . . ?
C18 C19 C15 122.2(5) . . ?
C21 C20 C4 120.3(4) . . ?
C20 C21 C22 120.2(4) . . ?
C23 C22 C21 119.7(4) . . ?
C22 C23 C5 121.5(5) . . ?
O31 P32 O33 100.87(14) . . ?
O49 P32 O31 112.43(18) . . ?
O49 P32 O33 106.48(16) . . ?
O49 P32 O50 120.59(16) . . ?
O50 P32 O31 104.62(18) . . ?
O50 P32 O33 110.14(17) . . ?
C30 O31 P32 120.6(3) . . ?
C34 O33 P32 117.0(3) . . ?
C27 C26 C40 118.9(4) . . ?
C27 C26 C41 119.1(4) . . ?
C41 C26 C40 122.0(4) . . ?
C26 C27 C44 118.2(4) . . ?
C28 C27 C26 120.0(4) . . ?
C28 C27 C44 121.8(5) . . ?
C29 C28 C27 121.5(5) . . ?
C28 C29 C30 119.0(4) . . ?
C29 C30 O31 119.1(4) . . ?
C40 C30 O31 117.7(4) . . ?
C40 C30 C29 123.2(4) . . ?
O33 C34 C35 117.6(4) . . ?
C39 C34 O33 119.0(4) . . ?
C39 C34 C35 123.3(4) . . ?
C36 C35 C34 119.0(5) . . ?
C35 C36 C37 120.7(5) . . ?
C36 C37 C38 120.5(5) . . ?
C36 C37 C48 122.0(5) . . ?
C48 C37 C38 117.4(5) . . ?
C37 C38 C39 118.2(4) . . ?
C45 C38 C37 120.1(4) . . ?
C45 C38 C39 121.6(4) . . ?
C34 C39 C38 117.4(4) . . ?
C34 C39 C40 119.8(4) . . ?
C38 C39 C40 122.7(4) . . ?
C26 C40 C39 122.1(4) . . ?
C30 C40 C26 117.4(4) . . ?
C30 C40 C39 120.5(4) . . ?
C42 C41 C26 120.0(5) . . ?
C41 C42 C43 121.1(5) . . ?
C44 C43 C42 118.9(4) . . ?
C43 C44 C27 122.7(5) . . ?
C46 C45 C38 119.6(5) . . ?
C45 C46 C47 120.6(6) . . ?
C48 C47 C46 119.7(5) . . ?
C47 C48 C37 122.5(6) . . ?
C80 N79 C84 120.2(3) . . ?
C64 C55 C56 118.7(4) . . ?
C64 C55 C65 118.7(4) . . ?
C65 C55 C56 122.6(5) . . ?
C57 C56 C55 120.8(4) . . ?
C56 C57 C58 121.6(4) . . ?
C59 C58 C57 118.9(3) . . ?
C70 C58 C57 122.8(3) . . ?
C70 C58 C59 118.3(4) . . ?
C58 C59 C64 118.6(4) . . ?
C60 C59 C58 121.1(4) . . ?
C60 C59 C64 120.3(4) . . ?
C59 C60 C61 118.5(4) . . ?
C59 C60 C68 118.6(4) . . ?
C68 C60 C61 122.9(5) . . ?
C62 C61 C60 122.4(5) . . ?
C61 C62 C63 121.0(4) . . ?
C62 C63 C64 119.2(5) . . ?
C67 C63 C62 122.8(4) . . ?
C67 C63 C64 118.1(6) . . ?
C55 C64 C59 121.2(4) . . ?
C55 C64 C63 120.0(4) . . ?
C63 C64 C59 118.7(5) . . ?
C66 C65 C55 120.6(6) . . ?
C67 C66 C65 121.1(5) . . ?
C66 C67 C63 121.5(5) . . ?
C69 C68 C60 120.1(4) . . ?
C68 C69 C70 123.2(4) . . ?
C58 C70 C71 120.9(4) . . ?
C69 C70 C58 118.8(4) . . ?
C69 C70 C71 120.4(4) . . ?
C72 C71 C70 125.3(4) . . ?
C71 C72 C76 127.1(4) . . ?
C74 C73 C78 117.8(3) . . ?
C74 C73 C82 120.8(3) . . ?
C78 C73 C82 121.4(4) . . ?
C73 C74 C75 120.6(4) . . ?
C74 C75 C76 122.1(4) . . ?
C75 C76 C72 118.2(4) . . ?
C77 C76 C72 125.3(3) . . ?
C77 C76 C75 116.4(3) . . ?
C78 C77 C76 121.8(3) . . ?
C77 C78 C73 121.2(4) . . ?
N79 C80 C81 121.4(4) . . ?
C80 C81 C82 120.8(4) . . ?
C81 C82 C73 123.7(3) . . ?
C81 C82 C83 116.2(3) . . ?
C83 C82 C73 120.1(4) . . ?
C84 C83 C82 119.7(4) . . ?
N79 C84 C83 121.6(4) . . ?
C114 N113 C118 121.4(3) . . ?
C98 C89 C90 118.5(4) . . ?
C101 C89 C90 122.2(5) . . ?
C101 C89 C98 119.2(4) . . ?
C91 C90 C89 120.8(4) . . ?
C90 C91 C92 122.7(4) . . ?
C91 C92 C93 119.1(4) . . ?
C91 C92 C102 123.6(4) . . ?
C102 C92 C93 117.3(4) . . ?
C94 C93 C92 122.0(4) . . ?
C94 C93 C98 119.8(4) . . ?
C98 C93 C92 118.2(4) . . ?
C93 C94 C95 119.0(5) . . ?
C93 C94 C104 119.2(4) . . ?
C104 C94 C95 121.7(5) . . ?
C96 C95 C94 121.2(6) . . ?
C95 C96 C97 122.0(5) . . ?
C96 C97 C98 118.1(5) . . ?
C99 C97 C96 123.1(5) . . ?
C99 C97 C98 118.9(6) . . ?
C89 C98 C93 120.5(4) . . ?
C97 C98 C89 119.5(4) . . ?
C97 C98 C93 119.9(5) . . ?
C100 C99 C97 121.3(5) . . ?
C99 C100 C101 120.3(5) . . ?
C100 C101 C89 120.7(6) . . ?
C92 C102 C105 121.0(4) . . ?
C103 C102 C92 118.6(4) . . ?
C103 C102 C105 120.4(4) . . ?
C104 C103 C102 123.3(4) . . ?
C103 C104 C94 119.5(5) . . ?
C106 C105 C102 124.0(4) . . ?
C105 C106 C110 125.8(4) . . ?
C108 C107 C112 117.2(3) . . ?
C108 C107 C116 120.6(3) . . ?
C112 C107 C116 122.1(4) . . ?
C109 C108 C107 120.8(4) . . ?
C108 C109 C110 121.6(4) . . ?
C109 C110 C106 118.1(4) . . ?
C111 C110 C106 124.6(3) . . ?
C111 C110 C109 117.3(4) . . ?
C112 C111 C110 121.4(3) . . ?
C111 C112 C107 121.7(4) . . ?
N113 C114 C115 120.4(4) . . ?
C114 C115 C116 120.5(4) . . ?
C115 C116 C107 121.9(3) . . ?
C115 C116 C117 116.4(3) . . ?
C117 C116 C107 121.6(4) . . ?
C118 C117 C116 121.2(4) . . ?
N113 C118 C117 120.2(3) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# 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_ov_tx11357_auto
_database_code_depnum_ccdc_archive 'CCDC 2210345'
loop_
_audit_author_name
_audit_author_address
Meng
;ICCAS
China
;
_audit_update_record             
;
2022-09-30 deposited with the CCDC.	2022-12-07 downloaded from the CCDC.
;
_audit_creation_date             2022-09-30
_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            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20 H12 O4 P, 0.5(H2 O), C27 H18 N, C4 H8 O'
_chemical_formula_sum            'C51 H39 N O5.50 P'
_chemical_formula_weight         784.80
_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 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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           5
_space_group_name_H-M_alt        'C 1 2 1'
_space_group_name_Hall           'C 2y'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'

_cell_length_a                   14.37456(12)
_cell_length_b                   17.64525(16)
_cell_length_c                   16.12546(14)
_cell_angle_alpha                90
_cell_angle_beta                 96.9673(8)
_cell_angle_gamma                90
_cell_volume                     4059.90(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    19864
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      77.1270
_cell_measurement_theta_min      2.7470
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.018
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'fluorescent light yellow'
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       cube
_exptl_crystal_F_000             1644
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_av_unetI/netI     0.0362
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27204
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.944
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.089
_diffrn_reflns_theta_min         2.761
_diffrn_ambient_temperature      170.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB Synergy R, HyPix'
_diffrn_measurement_method       ?
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'Rotating-anode X-ray tube'
_reflns_Friedel_coverage         0.878
_reflns_Friedel_fraction_full    0.977
_reflns_Friedel_fraction_max     0.913
_reflns_number_gt                7736
_reflns_number_total             8135
_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       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_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 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         1.487
_refine_diff_density_min         -0.344
_refine_diff_density_rms         0.136
_refine_ls_abs_structure_details 
;
 Flack x determined using 3412 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.021(8)
_refine_ls_extinction_coef       0.0017(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     535
_refine_ls_number_reflns         8135
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1366P)²+1.9754P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1680
_refine_ls_wR_factor_ref         0.1701
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O26-H26A = O26-H26B
 0.87 with sigma of 0.02
 H26A-H26B
 1.38 with sigma of 0.04
3. Others
 Fixed Sof: H26A(0.5) H26B(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C59(H59A,H59B), C57(H57A,H57B), C58(H58A,H58B), C56(H56A,H56B)
4.b Aromatic/amide H refined with riding coordinates:
 N49(H49), C13(H13), C47(H47), C23(H23), C54(H54), C48(H48), C7(H7), C53(H53),
 C14(H14), C19(H19), C42(H42), C45(H45), C44(H44), C6(H6), C41(H41), C18(H18),
 C16(H16), C22(H22), C29(H29), C50(H50), C17(H17), C20(H20), C51(H51), C28(H28),
  C34(H34), C21(H21), C33(H33), C39(H39), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_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
P10 P 0.66604(6) 0.76912(5) 0.49614(5) 0.0312(2) Uani 1 1 d . . . . .
O9 O 0.58270(17) 0.73316(15) 0.43146(15) 0.0320(5) Uani 1 1 d . . . . .
O11 O 0.75581(17) 0.75748(15) 0.44574(16) 0.0340(5) Uani 1 1 d . . . . .
O24 O 0.67264(19) 0.71764(17) 0.56982(16) 0.0398(6) Uani 1 1 d . . . . .
O25 O 0.6576(2) 0.85136(17) 0.5063(2) 0.0447(7) Uani 1 1 d . . . . .
O26 O 0.500000 0.9381(3) 0.500000 0.075(2) Uani 1 2 d DS T P . .
H26A H 0.518(13) 0.979(5) 0.527(12) 0.113 Uiso 0.5 1 d DR . . . .
H26B H 0.453(10) 0.950(8) 0.463(10) 0.113 Uiso 0.5 1 d DR . . . .
N49 N 0.6284(3) 0.5770(2) 0.5777(2) 0.0442(8) Uani 1 1 d . . . . .
H49 H 0.653164 0.621385 0.568600 0.053 Uiso 1 1 calc R . . . .
C12 C 0.7681(2) 0.6852(2) 0.4143(2) 0.0316(7) Uani 1 1 d . . . . .
C43 C 0.5140(3) 0.3640(2) 0.6321(2) 0.0356(8) Uani 1 1 d . . . . .
C4 C 0.6413(3) 0.7409(2) 0.2149(2) 0.0334(7) Uani 1 1 d . . . . .
C31 C 0.2856(3) 0.0739(2) 0.7682(2) 0.0384(8) Uani 1 1 d . . . . .
C13 C 0.8375(3) 0.6390(2) 0.4564(2) 0.0371(8) Uani 1 1 d . . . . .
H13 H 0.874141 0.656820 0.505517 0.045 Uiso 1 1 calc R . . . .
C47 C 0.3791(3) 0.2865(2) 0.6508(2) 0.0380(8) Uani 1 1 d . . . . .
H47 H 0.313017 0.280563 0.646086 0.046 Uiso 1 1 calc R . . . .
C23 C 0.7115(3) 0.7176(2) 0.1655(2) 0.0395(8) Uani 1 1 d . . . . .
H23 H 0.760147 0.684586 0.188315 0.047 Uiso 1 1 calc R . . . .
C52 C 0.5537(3) 0.4376(2) 0.6102(2) 0.0362(8) Uani 1 1 d . . . . .
C36 C 0.2068(3) 0.0675(3) 0.8141(3) 0.0433(9) Uani 1 1 d . . . . .
C1 C 0.7261(3) 0.5876(2) 0.3112(2) 0.0335(7) Uani 1 1 d . . . . .
C40 C 0.3978(3) 0.1524(2) 0.7034(2) 0.0363(8) Uani 1 1 d . . . . .
C54 C 0.6736(3) 0.5129(3) 0.5600(3) 0.0437(9) Uani 1 1 d . . . . .
H54 H 0.730879 0.516438 0.536328 0.052 Uiso 1 1 calc R . . . .
C32 C 0.3229(3) 0.0082(2) 0.7345(3) 0.0423(9) Uani 1 1 d . . . . .
C30 C 0.3237(3) 0.1469(2) 0.7537(2) 0.0361(8) Uani 1 1 d . . . . .
C48 C 0.4171(3) 0.3543(2) 0.6277(3) 0.0393(8) Uani 1 1 d . . . . .
H48 H 0.376606 0.394898 0.608630 0.047 Uiso 1 1 calc R . . . .
C7 C 0.5064(3) 0.7989(2) 0.3118(2) 0.0367(8) Uani 1 1 d . . . . .
H7 H 0.461464 0.817783 0.345180 0.044 Uiso 1 1 calc R . . . .
C53 C 0.6383(3) 0.4431(2) 0.5756(2) 0.0384(8) Uani 1 1 d . . . . .
H53 H 0.670908 0.398509 0.563066 0.046 Uiso 1 1 calc R . . . .
C14 C 0.8523(3) 0.5677(2) 0.4266(3) 0.0393(8) Uani 1 1 d . . . . .
H14 H 0.900190 0.536602 0.454453 0.047 Uiso 1 1 calc R . . . .
C19 C 0.6683(3) 0.5571(2) 0.2421(3) 0.0377(8) Uani 1 1 d . . . . .
H19 H 0.619545 0.587142 0.213866 0.045 Uiso 1 1 calc R . . . .
C42 C 0.3967(3) 0.0155(3) 0.6858(3) 0.0456(9) Uani 1 1 d . . . . .
H42 H 0.421878 -0.028346 0.662562 0.055 Uiso 1 1 calc R . . . .
C45 C 0.5343(3) 0.2360(2) 0.6844(2) 0.0381(8) Uani 1 1 d . . . . .
H45 H 0.575005 0.195729 0.704028 0.046 Uiso 1 1 calc R . . . .
C46 C 0.4377(3) 0.2262(2) 0.6811(2) 0.0367(8) Uani 1 1 d . . . . .
C44 C 0.5720(3) 0.3032(2) 0.6595(3) 0.0377(8) Uani 1 1 d . . . . .
H44 H 0.638057 0.308047 0.661099 0.045 Uiso 1 1 calc R . . . .
C5 C 0.5700(3) 0.7911(2) 0.1798(2) 0.0371(8) Uani 1 1 d . . . . .
C8 C 0.5792(2) 0.75020(19) 0.3470(2) 0.0310(7) Uani 1 1 d . . . . .
C6 C 0.5018(3) 0.8181(2) 0.2297(2) 0.0392(8) Uani 1 1 d . . . . .
H6 H 0.452513 0.849940 0.205359 0.047 Uiso 1 1 calc R . . . .
C41 C 0.4329(3) 0.0858(3) 0.6714(3) 0.0420(9) Uani 1 1 d . . . . .
H41 H 0.483418 0.089310 0.638599 0.050 Uiso 1 1 calc R . . . .
C18 C 0.6816(3) 0.4845(3) 0.2153(3) 0.0471(10) Uani 1 1 d . . . . .
H18 H 0.641703 0.464541 0.169124 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7966(3) 0.5404(2) 0.3543(3) 0.0364(8) Uani 1 1 d . . . . .
C3 C 0.6434(2) 0.7176(2) 0.3006(2) 0.0304(7) Uani 1 1 d . . . . .
O55 O 0.3933(5) 0.9465(3) 0.0766(4) 0.106(2) Uani 1 1 d . . . . .
C2 C 0.7138(2) 0.6638(2) 0.3417(2) 0.0304(7) Uani 1 1 d . . . . .
C16 C 0.8095(3) 0.4662(2) 0.3240(3) 0.0429(9) Uani 1 1 d . . . . .
H16 H 0.857234 0.434646 0.351363 0.052 Uiso 1 1 calc R . . . .
C35 C 0.1680(3) -0.0053(3) 0.8268(3) 0.0521(12) Uani 1 1 d . . . . .
C22 C 0.7089(4) 0.7429(3) 0.0844(3) 0.0471(10) Uani 1 1 d . . . . .
H22 H 0.755632 0.726529 0.051515 0.056 Uiso 1 1 calc R . . . .
C29 C 0.2857(3) 0.2109(3) 0.7934(3) 0.0438(9) Uani 1 1 d . . . . .
H29 H 0.313877 0.259192 0.789106 0.053 Uiso 1 1 calc R . . . .
C50 C 0.5473(4) 0.5739(3) 0.6086(3) 0.0491(10) Uani 1 1 d . . . . .
H50 H 0.515916 0.619516 0.619523 0.059 Uiso 1 1 calc R . . . .
C17 C 0.7534(4) 0.4398(2) 0.2555(3) 0.0511(11) Uani 1 1 d . . . . .
H17 H 0.763492 0.390421 0.235008 0.061 Uiso 1 1 calc R . . . .
C20 C 0.5703(3) 0.8163(3) 0.0966(3) 0.0454(9) Uani 1 1 d . . . . .
H20 H 0.522784 0.850083 0.073039 0.054 Uiso 1 1 calc R . . . .
C51 C 0.5078(3) 0.5050(3) 0.6253(3) 0.0442(9) Uani 1 1 d . . . . .
H51 H 0.449268 0.503474 0.647056 0.053 Uiso 1 1 calc R . . . .
C28 C 0.2115(4) 0.2045(3) 0.8363(3) 0.0492(10) Uani 1 1 d . . . . .
H28 H 0.188017 0.248623 0.860375 0.059 Uiso 1 1 calc R . . . .
C34 C 0.2099(4) -0.0707(3) 0.7946(3) 0.0569(13) Uani 1 1 d . . . . .
H34 H 0.185459 -0.119460 0.804382 0.068 Uiso 1 1 calc R . . . .
C21 C 0.6378(4) 0.7927(3) 0.0496(3) 0.0506(11) Uani 1 1 d . . . . .
H21 H 0.636998 0.809872 -0.006316 0.061 Uiso 1 1 calc R . . . .
C27 C 0.1670(3) 0.1333(3) 0.8466(3) 0.0498(10) Uani 1 1 d . . . . .
C33 C 0.2835(4) -0.0646(3) 0.7506(3) 0.0541(12) Uani 1 1 d . . . . .
H33 H 0.309858 -0.109106 0.729791 0.065 Uiso 1 1 calc R . . . .
C39 C 0.0880(4) -0.0095(4) 0.8692(4) 0.0694(18) Uani 1 1 d . . . . .
H39 H 0.060194 -0.057410 0.877240 0.083 Uiso 1 1 calc R . . . .
C59 C 0.3217(5) 0.9778(4) 0.0217(4) 0.0759(18) Uani 1 1 d . . . . .
H59A H 0.260872 0.955004 0.030977 0.091 Uiso 1 1 calc R . . . .
H59B H 0.332683 0.967674 -0.036669 0.091 Uiso 1 1 calc R . . . .
C37 C 0.0881(4) 0.1270(4) 0.8890(4) 0.0635(14) Uani 1 1 d . . . . .
H37 H 0.060829 0.170668 0.910724 0.076 Uiso 1 1 calc R . . . .
C57 C 0.3872(5) 1.0721(4) 0.1157(5) 0.0737(16) Uani 1 1 d . . . . .
H57A H 0.424533 1.118957 0.112421 0.088 Uiso 1 1 calc R . . . .
H57B H 0.353268 1.074919 0.165517 0.088 Uiso 1 1 calc R . . . .
C38 C 0.0500(4) 0.0546(5) 0.8989(4) 0.0691(17) Uani 1 1 d . . . . .
H38 H -0.004029 0.050016 0.927161 0.083 Uiso 1 1 calc R . . . .
C58 C 0.3198(6) 1.0609(4) 0.0369(5) 0.083(2) Uani 1 1 d . . . . .
H58A H 0.255966 1.077970 0.045032 0.100 Uiso 1 1 calc R . . . .
H58B H 0.340900 1.089183 -0.010497 0.100 Uiso 1 1 calc R . . . .
C56 C 0.4467(5) 1.0052(4) 0.1187(4) 0.0781(18) Uani 1 1 d . . . . .
H56A H 0.503264 1.015546 0.091099 0.094 Uiso 1 1 calc R . . . .
H56B H 0.466855 0.990504 0.177418 0.094 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
P10 O9 1.619(3) . ?
P10 O11 1.619(3) . ?
P10 O24 1.489(3) . ?
P10 O25 1.467(3) . ?
O9 C8 1.390(4) . ?
O11 C12 1.392(4) . ?
N49 C54 1.353(6) . ?
N49 C50 1.323(6) . ?
C12 C13 1.399(5) . ?
C12 C2 1.378(5) . ?
C43 C52 1.477(5) . ?
C43 C48 1.397(6) . ?
C43 C44 1.398(6) . ?
C4 C23 1.420(5) . ?
C4 C5 1.419(5) . ?
C4 C3 1.439(5) . ?
C31 C36 1.431(6) . ?
C31 C32 1.412(6) . ?
C31 C30 1.430(6) . ?
C13 C14 1.372(6) . ?
C47 C48 1.386(6) . ?
C47 C46 1.406(6) . ?
C23 C22 1.377(6) . ?
C52 C53 1.401(6) . ?
C52 C51 1.396(6) . ?
C36 C35 1.425(7) . ?
C36 C27 1.422(7) . ?
C1 C19 1.414(6) . ?
C1 C15 1.426(5) . ?
C1 C2 1.449(5) . ?
C40 C30 1.418(6) . ?
C40 C46 1.486(5) . ?
C40 C41 1.403(6) . ?
C54 C53 1.368(6) . ?
C32 C42 1.400(7) . ?
C32 C33 1.440(6) . ?
C30 C29 1.437(6) . ?
C7 C8 1.418(5) . ?
C7 C6 1.362(6) . ?
C14 C15 1.416(6) . ?
C19 C18 1.373(6) . ?
C42 C41 1.376(7) . ?
C45 C46 1.394(6) . ?
C45 C44 1.383(6) . ?
C5 C6 1.424(6) . ?
C5 C20 1.414(5) . ?
C8 C3 1.382(5) . ?
C18 C17 1.394(7) . ?
C15 C16 1.418(5) . ?
C3 C2 1.484(5) . ?
O55 C59 1.388(7) . ?
O55 C56 1.413(9) . ?
C16 C17 1.368(8) . ?
C35 C34 1.429(9) . ?
C35 C39 1.410(8) . ?
C22 C21 1.412(7) . ?
C29 C28 1.344(6) . ?
C50 C51 1.382(7) . ?
C20 C21 1.367(7) . ?
C28 C27 1.429(7) . ?
C34 C33 1.348(8) . ?
C27 C37 1.398(7) . ?
C39 C38 1.368(11) . ?
C59 C58 1.487(10) . ?
C37 C38 1.408(10) . ?
C57 C58 1.516(10) . ?
C57 C56 1.456(9) . ?

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
O9 P10 O11 101.50(13) . . ?
O24 P10 O9 104.21(15) . . ?
O24 P10 O11 110.22(15) . . ?
O25 P10 O9 113.23(16) . . ?
O25 P10 O11 105.25(16) . . ?
O25 P10 O24 120.84(18) . . ?
C8 O9 P10 118.8(2) . . ?
C12 O11 P10 116.3(2) . . ?
C50 N49 C54 120.9(4) . . ?
O11 C12 C13 118.1(3) . . ?
C2 C12 O11 118.5(3) . . ?
C2 C12 C13 123.3(4) . . ?
C48 C43 C52 120.5(4) . . ?
C48 C43 C44 118.4(4) . . ?
C44 C43 C52 121.2(3) . . ?
C23 C4 C3 121.5(3) . . ?
C5 C4 C23 119.0(3) . . ?
C5 C4 C3 119.4(3) . . ?
C36 C31 C30 119.8(4) . . ?
C32 C31 C36 119.7(4) . . ?
C32 C31 C30 120.4(4) . . ?
C14 C13 C12 119.7(4) . . ?
C48 C47 C46 120.5(4) . . ?
C22 C23 C4 120.0(4) . . ?
C53 C52 C43 122.3(4) . . ?
C51 C52 C43 120.1(4) . . ?
C51 C52 C53 117.5(4) . . ?
C35 C36 C31 119.6(4) . . ?
C27 C36 C31 120.4(4) . . ?
C27 C36 C35 120.0(4) . . ?
C19 C1 C15 118.4(3) . . ?
C19 C1 C2 122.5(3) . . ?
C15 C1 C2 119.0(4) . . ?
C30 C40 C46 122.5(3) . . ?
C41 C40 C30 118.9(4) . . ?
C41 C40 C46 118.6(4) . . ?
N49 C54 C53 121.0(4) . . ?
C31 C32 C33 119.1(4) . . ?
C42 C32 C31 119.3(4) . . ?
C42 C32 C33 121.6(4) . . ?
C31 C30 C29 117.5(4) . . ?
C40 C30 C31 118.9(4) . . ?
C40 C30 C29 123.6(4) . . ?
C47 C48 C43 121.0(4) . . ?
C6 C7 C8 119.2(3) . . ?
C54 C53 C52 119.7(4) . . ?
C13 C14 C15 120.3(3) . . ?
C18 C19 C1 120.9(4) . . ?
C41 C42 C32 120.4(4) . . ?
C44 C45 C46 121.2(4) . . ?
C47 C46 C40 121.0(3) . . ?
C45 C46 C47 118.2(4) . . ?
C45 C46 C40 120.8(4) . . ?
C45 C44 C43 120.7(3) . . ?
C4 C5 C6 119.9(3) . . ?
C20 C5 C4 119.4(4) . . ?
C20 C5 C6 120.7(4) . . ?
O9 C8 C7 117.4(3) . . ?
C3 C8 O9 119.6(3) . . ?
C3 C8 C7 123.0(3) . . ?
C7 C6 C5 120.6(3) . . ?
C42 C41 C40 122.2(4) . . ?
C19 C18 C17 120.3(4) . . ?
C14 C15 C1 120.0(4) . . ?
C14 C15 C16 120.9(4) . . ?
C16 C15 C1 119.1(4) . . ?
C4 C3 C2 123.1(3) . . ?
C8 C3 C4 117.6(3) . . ?
C8 C3 C2 119.2(3) . . ?
C59 O55 C56 109.5(5) . . ?
C12 C2 C1 117.6(3) . . ?
C12 C2 C3 119.3(3) . . ?
C1 C2 C3 123.1(3) . . ?
C17 C16 C15 120.2(4) . . ?
C36 C35 C34 119.1(4) . . ?
C39 C35 C36 118.3(5) . . ?
C39 C35 C34 122.5(5) . . ?
C23 C22 C21 120.9(4) . . ?
C28 C29 C30 122.1(4) . . ?
N49 C50 C51 120.8(4) . . ?
C16 C17 C18 121.0(4) . . ?
C21 C20 C5 120.9(4) . . ?
C50 C51 C52 120.1(4) . . ?
C29 C28 C27 121.9(4) . . ?
C33 C34 C35 121.3(4) . . ?
C20 C21 C22 119.8(4) . . ?
C36 C27 C28 117.9(4) . . ?
C37 C27 C36 120.2(5) . . ?
C37 C27 C28 121.9(5) . . ?
C34 C33 C32 121.1(5) . . ?
C38 C39 C35 120.6(5) . . ?
O55 C59 C58 108.3(5) . . ?
C27 C37 C38 118.5(6) . . ?
C56 C57 C58 103.6(5) . . ?
C39 C38 C37 122.3(5) . . ?
C59 C58 C57 104.1(5) . . ?
O55 C56 C57 107.2(6) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
