# Supplementary Information (SI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_240717_auto
_database_code_depnum_ccdc_archive 'CCDC 2374658'
loop_
_audit_author_name
_audit_author_address
'Azusa Kondoh'
;Tohoku University
Japan
;
_audit_update_record             
;
2024-07-30 deposited with the CCDC.	2024-11-28 downloaded from the CCDC.
;
_audit_creation_date             2024-07-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C24 H32 N3 O5 P)'
_chemical_formula_sum            'C48 H64 N6 O10 P2'
_chemical_formula_weight         946.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         C24H32N3O5P1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.38560(10)
_cell_length_b                   21.6393(3)
_cell_length_c                   20.1707(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.0230(10)
_cell_angle_gamma                90
_cell_volume                     4942.15(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64803
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.0640
_cell_measurement_theta_min      2.6440
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.150
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76250
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2016
_exptl_crystal_preparation       AcOEt/Hexane
_exptl_crystal_size_max          0.2
_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  0.0631
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            135824
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.952
_diffrn_reflns_theta_min         2.238
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.879
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -55.00   7.00   0.50    3.01    --   -8.58 -57.00-150.00  124
  2  ω    -55.00   7.00   0.50    3.01    --   -8.58 -57.00  90.00  124
  3  ω     22.00  72.00   0.50    3.01    --   -8.58  19.00 120.00  100
  4  ω    -23.00  60.00   0.50    3.01    --   -8.58  57.00-150.00  166
  5  ω    -69.00 -16.00   0.50    3.01    --   10.76 -19.00   0.00  106
  6  ω     -4.00  60.00   0.50    3.01    --   10.76  57.00 -90.00  128
  7  ω    -55.00   7.00   0.50    3.01    --   -8.58 -57.00  30.00  124
  8  ω    -88.00 -16.00   0.50    3.01    --   -8.58 -19.00 -60.00  144
  9  ω    -15.00  34.00   0.50    3.01    --   10.76 -77.00  30.00   98
 10  ω    -15.00  34.00   0.50    3.01    --   10.76 -77.00 -60.00   98
 11  ω    -15.00  34.00   0.50    3.01    --   10.76 -77.00 120.00   98
 12  ω    -55.00   7.00   0.50    3.01    --   -8.58 -57.00 -90.00  124
 13  ω     22.00  92.00   0.50    3.01    --   10.76  19.00-180.00  140
 14  ω    -15.00  34.00   0.50    3.01    --   10.76 -77.00  60.00   98
 15  ω    -15.00  34.00   0.50    3.01    --   10.76 -77.00 -30.00   98
 16  ω    -15.00  34.00   0.50    3.01    --   10.76 -77.00-150.00   98
 17  ω    -69.00 -42.00   0.50    3.01    --   10.76 -19.00-120.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0151647000
_diffrn_orient_matrix_UB_12      -0.0261831000
_diffrn_orient_matrix_UB_13      0.0202629000
_diffrn_orient_matrix_UB_21      -0.0304726000
_diffrn_orient_matrix_UB_22      -0.0193794000
_diffrn_orient_matrix_UB_23      -0.0244348000
_diffrn_orient_matrix_UB_31      0.0525717000
_diffrn_orient_matrix_UB_32      -0.0036898000
_diffrn_orient_matrix_UB_33      -0.0155876000
_diffrn_radiation_monochromator  'multilayered conforcal mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11256
_reflns_number_total             13787
_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 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         13787
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.038
_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)+(0.0445P)²+2.0227P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0932
_refine_ls_wR_factor_ref         0.1003
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C7(H7), C40(H40)
2.b Secondary CH2 refined with riding coordinates:
 C55(H55A,H55B), C22(H22A,H22B), C20(H20A,H20B), C53(H53A,H53B), C50(H50A,
 H50B), C17(H17A,H17B)
2.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C33(H33), C6(H6), C32(H32), C2(H2), C30(H30), C31(H31), C35(H35),
 C5(H5), C63(H63), C4(H4), C38(H38), C37(H37), C3(H3), C66(H66), C36(H36),
 C65(H65), C64(H64)
2.d Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C59(H59A,H59B,H59C), C12(H12A,H12B,
 H12C), C13(H13A,H13B,H13C), C26(H26A,H26B,H26C), C54(H54A,H54B,H54C), C21(H21A,
 H21B,H21C), C51(H51A,H51B,H51C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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
P15 P 0.53412(3) 0.39572(2) 0.58077(2) 0.01492(7) Uani 1 1 d . . . . .
P48 P 0.34744(2) 0.13804(2) 0.63751(2) 0.01411(6) Uani 1 1 d . . . . .
O43 O 0.67100(7) 0.12508(4) 0.50692(4) 0.01565(16) Uani 1 1 d . . . . .
O25 O 0.45180(7) 0.44622(4) 0.56148(4) 0.01929(17) Uani 1 1 d . . . . .
O27 O 0.20132(7) 0.39590(4) 0.48809(4) 0.01865(17) Uani 1 1 d . . . . .
O10 O 0.17501(7) 0.34889(4) 0.58671(4) 0.01852(17) Uani 1 1 d . . . . .
O60 O 0.55618(7) 0.05232(4) 0.45005(4) 0.01876(17) Uani 1 1 d . . . . .
O49 O 0.27722(7) 0.08639(4) 0.59566(4) 0.01868(17) Uani 1 1 d . . . . .
O52 O 0.27158(7) 0.14829(4) 0.69748(4) 0.01778(16) Uani 1 1 d . . . . .
O16 O 0.50848(8) 0.35753(4) 0.64452(4) 0.02164(18) Uani 1 1 d . . . . .
O19 O 0.66646(7) 0.41708(4) 0.59727(4) 0.01887(17) Uani 1 1 d . . . . .
O58 O 0.37123(7) 0.19557(4) 0.60252(4) 0.01960(17) Uani 1 1 d . . . . .
N8 N 0.32261(8) 0.31876(5) 0.53061(5) 0.01546(18) Uani 1 1 d . . . . .
N41 N 0.52933(9) 0.07716(5) 0.55638(5) 0.01553(18) Uani 1 1 d . . . . .
N28 N 0.70264(8) 0.31826(4) 0.45208(5) 0.01625(19) Uani 1 1 d . . . . .
N61 N 0.52380(9) 0.09778(5) 0.79262(5) 0.0208(2) Uani 1 1 d . . . . .
N24 N 0.77146(10) 0.27135(5) 0.63184(6) 0.0255(2) Uani 1 1 d . . . . .
N57 N 0.26375(10) 0.00195(5) 0.74069(6) 0.0264(2) Uani 1 1 d . . . . .
C42 C 0.58506(10) 0.08265(5) 0.50035(5) 0.0145(2) Uani 1 1 d . . . . .
C9 C 0.22971(10) 0.35824(5) 0.53140(5) 0.0152(2) Uani 1 1 d . . . . .
C14 C 0.53652(9) 0.33451(5) 0.51752(5) 0.0133(2) Uani 1 1 d . . . . .
C1 C 0.39677(9) 0.27912(5) 0.42706(6) 0.0154(2) Uani 1 1 d . . . . .
C7 C 0.40708(9) 0.32760(5) 0.48224(5) 0.0140(2) Uani 1 1 d . . . . .
H7 H 0.386911 0.368095 0.460020 0.017 Uiso 1 1 calc R U . . .
C29 C 0.61614(9) 0.35644(5) 0.46555(5) 0.0142(2) Uani 1 1 d . . . . .
C34 C 0.69543(10) 0.07247(5) 0.64665(5) 0.0154(2) Uani 1 1 d . . . . .
C55 C 0.45566(10) 0.02778(5) 0.68609(6) 0.0167(2) Uani 1 1 d . . . . .
H55A H 0.450047 0.004885 0.643377 0.020 Uiso 1 1 calc R U . . .
H55B H 0.524066 0.010862 0.714740 0.020 Uiso 1 1 calc R U . . .
C62 C 0.52528(9) 0.13067(5) 0.73647(5) 0.0160(2) Uani 1 1 d . . . . .
C22 C 0.57964(10) 0.27239(5) 0.54875(6) 0.0156(2) Uani 1 1 d . . . . .
H22A H 0.516250 0.255379 0.573452 0.019 Uiso 1 1 calc R U . . .
H22B H 0.591042 0.243228 0.512147 0.019 Uiso 1 1 calc R U . . .
C39 C 0.71664(11) 0.00960(5) 0.63856(6) 0.0199(2) Uani 1 1 d . . . . .
H39 H 0.655377 -0.016335 0.618774 0.024 Uiso 1 1 calc R U . . .
C33 C 0.77211(10) 0.33657(6) 0.40611(6) 0.0194(2) Uani 1 1 d . . . . .
H33 H 0.833914 0.309725 0.396162 0.023 Uiso 1 1 calc R U . . .
C6 C 0.37959(10) 0.21667(5) 0.44028(6) 0.0193(2) Uani 1 1 d . . . . .
H6 H 0.375930 0.203303 0.484881 0.023 Uiso 1 1 calc R U . . .
C40 C 0.57722(10) 0.10178(5) 0.62117(5) 0.0143(2) Uani 1 1 d . . . . .
H40 H 0.592219 0.146804 0.614745 0.017 Uiso 1 1 calc R U . . .
C47 C 0.48155(10) 0.09670(5) 0.67153(5) 0.0141(2) Uani 1 1 d . . . . .
C23 C 0.68928(10) 0.27411(5) 0.59419(6) 0.0177(2) Uani 1 1 d . . . . .
C32 C 0.75934(10) 0.39208(6) 0.37231(6) 0.0201(2) Uani 1 1 d . . . . .
H32 H 0.810550 0.402885 0.339876 0.024 Uiso 1 1 calc R U . . .
C2 C 0.40062(10) 0.29743(6) 0.36096(6) 0.0191(2) Uani 1 1 d . . . . .
H2 H 0.412768 0.339727 0.351075 0.023 Uiso 1 1 calc R U . . .
C30 C 0.59699(10) 0.41363(5) 0.43430(6) 0.0171(2) Uani 1 1 d . . . . .
H30 H 0.534953 0.439831 0.445306 0.021 Uiso 1 1 calc R U . . .
C56 C 0.34834(11) 0.01513(5) 0.71840(6) 0.0187(2) Uani 1 1 d . . . . .
C31 C 0.66991(10) 0.43155(5) 0.38697(6) 0.0189(2) Uani 1 1 d . . . . .
H31 H 0.658778 0.470242 0.364947 0.023 Uiso 1 1 calc R U . . .
C44 C 0.75404(10) 0.13110(5) 0.45520(6) 0.0171(2) Uani 1 1 d . . . . .
C35 C 0.78649(11) 0.10963(6) 0.67560(6) 0.0200(2) Uani 1 1 d . . . . .
H35 H 0.773125 0.152522 0.681479 0.024 Uiso 1 1 calc R U . . .
C11 C 0.06547(10) 0.38362(6) 0.59541(6) 0.0186(2) Uani 1 1 d . . . . .
C5 C 0.36777(11) 0.17377(6) 0.38848(7) 0.0236(2) Uani 1 1 d . . . . .
H5 H 0.357378 0.131265 0.398123 0.028 Uiso 1 1 calc R U . . .
C45 C 0.84299(11) 0.17778(6) 0.48653(7) 0.0217(2) Uani 1 1 d . . . . .
H45A H 0.803276 0.217310 0.492229 0.033 Uiso 1 1 calc R U . . .
H45B H 0.905882 0.183584 0.457463 0.033 Uiso 1 1 calc R U . . .
H45C H 0.877145 0.162526 0.530086 0.033 Uiso 1 1 calc R U . . .
C46 C 0.81310(11) 0.06904(6) 0.44557(7) 0.0233(2) Uani 1 1 d . . . . .
H46A H 0.848949 0.053712 0.488738 0.035 Uiso 1 1 calc R U . . .
H46B H 0.874408 0.074121 0.415339 0.035 Uiso 1 1 calc R U . . .
H46C H 0.753932 0.039379 0.426423 0.035 Uiso 1 1 calc R U . . .
C63 C 0.55967(10) 0.19231(6) 0.73641(6) 0.0218(2) Uani 1 1 d . . . . .
H63 H 0.559039 0.214806 0.695930 0.026 Uiso 1 1 calc R U . . .
C4 C 0.37103(11) 0.19255(6) 0.32308(6) 0.0246(3) Uani 1 1 d . . . . .
H4 H 0.362456 0.163154 0.287923 0.029 Uiso 1 1 calc R U . . .
C38 C 0.82711(11) -0.01539(6) 0.65932(6) 0.0236(2) Uani 1 1 d . . . . .
H38 H 0.840550 -0.058341 0.653981 0.028 Uiso 1 1 calc R U . . .
C37 C 0.91763(11) 0.02207(6) 0.68773(6) 0.0241(3) Uani 1 1 d . . . . .
H37 H 0.993191 0.005031 0.701414 0.029 Uiso 1 1 calc R U . . .
C20 C 0.70380(11) 0.48008(5) 0.58290(6) 0.0204(2) Uani 1 1 d . . . . .
H20A H 0.650831 0.497419 0.545425 0.024 Uiso 1 1 calc R U . . .
H20B H 0.785105 0.479356 0.569674 0.024 Uiso 1 1 calc R U . . .
C3 C 0.38688(11) 0.25446(6) 0.30932(6) 0.0231(2) Uani 1 1 d . . . . .
H3 H 0.388389 0.267693 0.264506 0.028 Uiso 1 1 calc R U . . .
C59 C 0.68971(11) 0.15606(6) 0.39090(6) 0.0224(2) Uani 1 1 d . . . . .
H59A H 0.633520 0.125051 0.371498 0.034 Uiso 1 1 calc R U . . .
H59B H 0.747089 0.165398 0.359332 0.034 Uiso 1 1 calc R U . . .
H59C H 0.647063 0.193837 0.400431 0.034 Uiso 1 1 calc R U . . .
C66 C 0.55853(11) 0.12565(7) 0.85064(6) 0.0266(3) Uani 1 1 d . . . . .
H66 H 0.558284 0.102323 0.890530 0.032 Uiso 1 1 calc R U . . .
C36 C 0.89690(11) 0.08460(6) 0.69601(7) 0.0245(3) Uani 1 1 d . . . . .
H36 H 0.958371 0.110463 0.715707 0.029 Uiso 1 1 calc R U . . .
C65 C 0.59438(11) 0.18603(7) 0.85547(7) 0.0288(3) Uani 1 1 d . . . . .
H65 H 0.618179 0.204022 0.897714 0.035 Uiso 1 1 calc R U . . .
C64 C 0.59526(11) 0.22020(6) 0.79787(7) 0.0272(3) Uani 1 1 d . . . . .
H64 H 0.619725 0.262195 0.799840 0.033 Uiso 1 1 calc R U . . .
C12 C -0.03088(11) 0.36491(6) 0.54128(7) 0.0250(3) Uani 1 1 d . . . . .
H12A H -0.013012 0.381857 0.498411 0.037 Uiso 1 1 calc R U . . .
H12B H -0.106978 0.381062 0.552106 0.037 Uiso 1 1 calc R U . . .
H12C H -0.034785 0.319733 0.538395 0.037 Uiso 1 1 calc R U . . .
C53 C 0.26053(11) 0.20883(6) 0.72855(6) 0.0227(2) Uani 1 1 d . . . . .
H53A H 0.277474 0.242002 0.697116 0.027 Uiso 1 1 calc R U . . .
H53B H 0.317519 0.212377 0.768952 0.027 Uiso 1 1 calc R U . . .
C13 C 0.03560(12) 0.36139(7) 0.66309(7) 0.0272(3) Uani 1 1 d . . . . .
H13A H 0.021934 0.316675 0.661524 0.041 Uiso 1 1 calc R U . . .
H13B H -0.035804 0.382425 0.674500 0.041 Uiso 1 1 calc R U . . .
H13C H 0.101415 0.370729 0.696914 0.041 Uiso 1 1 calc R U . . .
C26 C 0.08897(12) 0.45273(6) 0.59732(7) 0.0271(3) Uani 1 1 d . . . . .
H26A H 0.157536 0.461493 0.629497 0.041 Uiso 1 1 calc R U . . .
H26B H 0.019656 0.474397 0.610717 0.041 Uiso 1 1 calc R U . . .
H26C H 0.104863 0.466874 0.552980 0.041 Uiso 1 1 calc R U . . .
C54 C 0.13665(12) 0.21498(6) 0.74673(7) 0.0265(3) Uani 1 1 d . . . . .
H54A H 0.081138 0.213226 0.706220 0.040 Uiso 1 1 calc R U . . .
H54B H 0.128045 0.254606 0.769253 0.040 Uiso 1 1 calc R U . . .
H54C H 0.119845 0.181139 0.776613 0.040 Uiso 1 1 calc R U . . .
C21 C 0.69989(13) 0.51997(6) 0.64372(7) 0.0289(3) Uani 1 1 d . . . . .
H21A H 0.728931 0.561429 0.634633 0.043 Uiso 1 1 calc R U . . .
H21B H 0.749811 0.501721 0.681194 0.043 Uiso 1 1 calc R U . . .
H21C H 0.618365 0.522753 0.654936 0.043 Uiso 1 1 calc R U . . .
C50 C 0.15493(11) 0.09683(6) 0.56811(7) 0.0254(3) Uani 1 1 d . . . . .
H50A H 0.125678 0.136150 0.585345 0.030 Uiso 1 1 calc R U . . .
H50B H 0.104184 0.062858 0.581524 0.030 Uiso 1 1 calc R U . . .
C51 C 0.15025(13) 0.09943(8) 0.49402(7) 0.0362(3) Uani 1 1 d . . . . .
H51A H 0.067692 0.098954 0.474540 0.054 Uiso 1 1 calc R U . . .
H51B H 0.191627 0.063589 0.477966 0.054 Uiso 1 1 calc R U . . .
H51C H 0.188340 0.137469 0.480838 0.054 Uiso 1 1 calc R U . . .
C18 C 0.41300(17) 0.36507(7) 0.74440(8) 0.0405(4) Uani 1 1 d . . . . .
H18A H 0.335735 0.368648 0.718264 0.061 Uiso 1 1 calc R U . . .
H18B H 0.412089 0.387993 0.786245 0.061 Uiso 1 1 calc R U . . .
H18C H 0.430141 0.321446 0.754221 0.061 Uiso 1 1 calc R U . . .
C17 C 0.5043(2) 0.39068(8) 0.70622(8) 0.0546(6) Uani 1 1 d . . . . .
H17A H 0.487240 0.434825 0.696540 0.066 Uiso 1 1 calc R U . . .
H17B H 0.582058 0.387987 0.733039 0.066 Uiso 1 1 calc R U . . .
H41 H 0.4851(14) 0.0458(8) 0.5543(8) 0.026(4) Uiso 1 1 d . . . . .
H8 H 0.3311(15) 0.2899(8) 0.5602(9) 0.033(4) Uiso 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
P15 O25 1.4654(9) . ?
P15 O16 1.5813(9) . ?
P15 O19 1.5777(9) . ?
P15 C14 1.8413(11) . ?
P48 O49 1.5681(8) . ?
P48 O52 1.5740(8) . ?
P48 O58 1.4703(8) . ?
P48 C47 1.8392(11) . ?
O43 C42 1.3381(13) . ?
O43 C44 1.4852(13) . ?
O27 C9 1.2134(14) . ?
O10 C9 1.3488(13) . ?
O10 C11 1.4822(14) . ?
O60 C42 1.2240(14) . ?
O49 C50 1.4615(14) . ?
O52 C53 1.4633(14) . ?
O16 C17 1.4416(16) . ?
O19 C20 1.4661(14) . ?
N8 C9 1.3610(14) . ?
N8 C7 1.4527(14) . ?
N8 H8 0.862(18) . ?
N41 C42 1.3580(14) . ?
N41 C40 1.4628(14) . ?
N41 H41 0.843(17) . ?
N28 C29 1.3351(14) . ?
N28 C33 1.3402(15) . ?
N61 C62 1.3393(15) . ?
N61 C66 1.3389(16) . ?
N24 C23 1.1432(16) . ?
N57 C56 1.1412(16) . ?
C14 C7 1.5750(15) . ?
C14 C29 1.5314(15) . ?
C14 C22 1.5426(15) . ?
C1 C7 1.5249(15) . ?
C1 C6 1.3953(16) . ?
C1 C2 1.3960(16) . ?
C7 H7 1.0000 . ?
C29 C30 1.3956(15) . ?
C34 C39 1.3942(16) . ?
C34 C40 1.5273(15) . ?
C34 C35 1.3912(16) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C47 1.5542(15) . ?
C55 C56 1.4697(16) . ?
C62 C47 1.5386(15) . ?
C62 C63 1.3902(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.4696(16) . ?
C39 H39 0.9500 . ?
C39 C38 1.3925(17) . ?
C33 H33 0.9500 . ?
C33 C32 1.3814(17) . ?
C6 H6 0.9500 . ?
C6 C5 1.3937(17) . ?
C40 H40 1.0000 . ?
C40 C47 1.5692(15) . ?
C32 H32 0.9500 . ?
C32 C31 1.3845(17) . ?
C2 H2 0.9500 . ?
C2 C3 1.3928(17) . ?
C30 H30 0.9500 . ?
C30 C31 1.3847(16) . ?
C31 H31 0.9500 . ?
C44 C45 1.5201(16) . ?
C44 C46 1.5234(16) . ?
C44 C59 1.5202(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.3908(17) . ?
C11 C12 1.5193(17) . ?
C11 C13 1.5193(17) . ?
C11 C26 1.5190(18) . ?
C5 H5 0.9500 . ?
C5 C4 1.3845(19) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C64 1.3999(18) . ?
C4 H4 0.9500 . ?
C4 C3 1.3838(19) . ?
C38 H38 0.9500 . ?
C38 C37 1.3870(19) . ?
C37 H37 0.9500 . ?
C37 C36 1.3867(19) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.5045(18) . ?
C3 H3 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C66 H66 0.9500 . ?
C66 C65 1.369(2) . ?
C36 H36 0.9500 . ?
C65 H65 0.9500 . ?
C65 C64 1.378(2) . ?
C64 H64 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C53 C54 1.5001(18) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.491(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C17 1.466(2) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?

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
O25 P15 O16 115.98(5) . . ?
O25 P15 O19 114.06(5) . . ?
O25 P15 C14 114.09(5) . . ?
O16 P15 C14 101.82(5) . . ?
O19 P15 O16 103.61(5) . . ?
O19 P15 C14 105.88(5) . . ?
O49 P48 O52 102.96(5) . . ?
O49 P48 C47 102.16(5) . . ?
O52 P48 C47 106.43(5) . . ?
O58 P48 O49 117.02(5) . . ?
O58 P48 O52 113.15(5) . . ?
O58 P48 C47 113.79(5) . . ?
C42 O43 C44 120.23(8) . . ?
C9 O10 C11 119.29(9) . . ?
C50 O49 P48 120.41(8) . . ?
C53 O52 P48 122.28(7) . . ?
C17 O16 P15 117.88(9) . . ?
C20 O19 P15 121.40(7) . . ?
C9 N8 C7 119.69(9) . . ?
C9 N8 H8 118.5(11) . . ?
C7 N8 H8 121.7(11) . . ?
C42 N41 C40 123.28(9) . . ?
C42 N41 H41 110.9(11) . . ?
C40 N41 H41 120.2(11) . . ?
C29 N28 C33 117.35(10) . . ?
C66 N61 C62 118.10(11) . . ?
O43 C42 N41 112.23(9) . . ?
O60 C42 O43 125.45(10) . . ?
O60 C42 N41 122.30(10) . . ?
O27 C9 O10 125.80(10) . . ?
O27 C9 N8 124.18(10) . . ?
O10 C9 N8 110.02(10) . . ?
C7 C14 P15 107.47(7) . . ?
C29 C14 P15 107.70(7) . . ?
C29 C14 C7 108.25(8) . . ?
C29 C14 C22 111.33(9) . . ?
C22 C14 P15 111.79(7) . . ?
C22 C14 C7 110.14(8) . . ?
C6 C1 C7 121.90(10) . . ?
C6 C1 C2 118.45(11) . . ?
C2 C1 C7 119.62(10) . . ?
N8 C7 C14 111.29(9) . . ?
N8 C7 C1 113.20(9) . . ?
N8 C7 H7 106.2 . . ?
C14 C7 H7 106.2 . . ?
C1 C7 C14 113.06(9) . . ?
C1 C7 H7 106.2 . . ?
N28 C29 C14 116.73(9) . . ?
N28 C29 C30 122.71(10) . . ?
C30 C29 C14 120.56(10) . . ?
C39 C34 C40 121.54(10) . . ?
C35 C34 C39 118.85(11) . . ?
C35 C34 C40 119.53(10) . . ?
H55A C55 H55B 107.3 . . ?
C47 C55 H55A 108.2 . . ?
C47 C55 H55B 108.2 . . ?
C56 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
C56 C55 C47 116.45(9) . . ?
N61 C62 C47 115.75(10) . . ?
N61 C62 C63 122.62(11) . . ?
C63 C62 C47 121.58(10) . . ?
C14 C22 H22A 108.2 . . ?
C14 C22 H22B 108.2 . . ?
H22A C22 H22B 107.3 . . ?
C23 C22 C14 116.47(9) . . ?
C23 C22 H22A 108.2 . . ?
C23 C22 H22B 108.2 . . ?
C34 C39 H39 119.8 . . ?
C38 C39 C34 120.38(11) . . ?
C38 C39 H39 119.8 . . ?
N28 C33 H33 118.0 . . ?
N28 C33 C32 124.01(11) . . ?
C32 C33 H33 118.0 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.42(11) . . ?
C5 C6 H6 119.8 . . ?
N41 C40 C34 112.46(9) . . ?
N41 C40 H40 107.0 . . ?
N41 C40 C47 109.50(9) . . ?
C34 C40 H40 107.0 . . ?
C34 C40 C47 113.59(9) . . ?
C47 C40 H40 107.0 . . ?
C55 C47 P48 111.76(8) . . ?
C55 C47 C40 110.35(9) . . ?
C62 C47 P48 105.49(7) . . ?
C62 C47 C55 110.39(9) . . ?
C62 C47 C40 109.45(9) . . ?
C40 C47 P48 109.27(7) . . ?
N24 C23 C22 174.59(12) . . ?
C33 C32 H32 120.9 . . ?
C33 C32 C31 118.21(11) . . ?
C31 C32 H32 120.9 . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.84(11) . . ?
C3 C2 H2 119.6 . . ?
C29 C30 H30 120.6 . . ?
C31 C30 C29 118.89(10) . . ?
C31 C30 H30 120.6 . . ?
N57 C56 C55 175.36(13) . . ?
C32 C31 C30 118.82(11) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
O43 C44 C45 102.23(9) . . ?
O43 C44 C46 109.53(9) . . ?
O43 C44 C59 110.19(9) . . ?
C45 C44 C46 110.79(10) . . ?
C45 C44 C59 111.03(10) . . ?
C59 C44 C46 112.58(10) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.65(11) . . ?
C36 C35 H35 119.7 . . ?
O10 C11 C12 109.44(9) . . ?
O10 C11 C13 102.49(9) . . ?
O10 C11 C26 110.73(9) . . ?
C12 C11 C13 110.41(10) . . ?
C26 C11 C12 113.11(11) . . ?
C26 C11 C13 110.14(10) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.57(12) . . ?
C4 C5 H5 119.7 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C46 H46A 109.5 . . ?
C44 C46 H46B 109.5 . . ?
C44 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C62 C63 H63 121.0 . . ?
C62 C63 C64 117.93(12) . . ?
C64 C63 H63 121.0 . . ?
C5 C4 H4 120.2 . . ?
C3 C4 C5 119.50(11) . . ?
C3 C4 H4 120.2 . . ?
C39 C38 H38 119.8 . . ?
C37 C38 C39 120.39(12) . . ?
C37 C38 H38 119.8 . . ?
C38 C37 H37 120.3 . . ?
C36 C37 C38 119.44(11) . . ?
C36 C37 H37 120.3 . . ?
O19 C20 H20A 109.7 . . ?
O19 C20 H20B 109.7 . . ?
O19 C20 C21 109.78(10) . . ?
H20A C20 H20B 108.2 . . ?
C21 C20 H20A 109.7 . . ?
C21 C20 H20B 109.7 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.20(12) . . ?
C4 C3 H3 119.9 . . ?
C44 C59 H59A 109.5 . . ?
C44 C59 H59B 109.5 . . ?
C44 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N61 C66 H66 118.3 . . ?
N61 C66 C65 123.40(13) . . ?
C65 C66 H66 118.3 . . ?
C35 C36 H36 119.9 . . ?
C37 C36 C35 120.28(12) . . ?
C37 C36 H36 119.9 . . ?
C66 C65 H65 120.6 . . ?
C66 C65 C64 118.72(12) . . ?
C64 C65 H65 120.6 . . ?
C63 C64 H64 120.4 . . ?
C65 C64 C63 119.22(12) . . ?
C65 C64 H64 120.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
O52 C53 H53A 110.1 . . ?
O52 C53 H53B 110.1 . . ?
O52 C53 C54 108.03(10) . . ?
H53A C53 H53B 108.4 . . ?
C54 C53 H53A 110.1 . . ?
C54 C53 H53B 110.1 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C26 H26A 109.5 . . ?
C11 C26 H26B 109.5 . . ?
C11 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O49 C50 H50A 110.0 . . ?
O49 C50 H50B 110.0 . . ?
O49 C50 C51 108.63(10) . . ?
H50A C50 H50B 108.3 . . ?
C51 C50 H50A 110.0 . . ?
C51 C50 H50B 110.0 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
O16 C17 C18 110.80(13) . . ?
O16 C17 H17A 109.5 . . ?
O16 C17 H17B 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 108.1 . . ?

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
P15 O16 C17 C18 143.06(13) . . . . ?
P15 O19 C20 C21 93.89(11) . . . . ?
P15 C14 C7 N8 -52.70(10) . . . . ?
P15 C14 C7 C1 178.58(7) . . . . ?
P15 C14 C29 N28 127.19(9) . . . . ?
P15 C14 C29 C30 -53.10(12) . . . . ?
P15 C14 C22 C23 -49.27(12) . . . . ?
P48 O49 C50 C51 112.56(11) . . . . ?
P48 O52 C53 C54 142.87(9) . . . . ?
O25 P15 O16 C17 -57.66(14) . . . . ?
O25 P15 O19 C20 -9.97(10) . . . . ?
O25 P15 C14 C7 -34.95(8) . . . . ?
O25 P15 C14 C29 81.48(8) . . . . ?
O25 P15 C14 C22 -155.92(7) . . . . ?
O49 P48 O52 C53 -146.48(9) . . . . ?
O49 P48 C47 C55 -33.59(8) . . . . ?
O49 P48 C47 C62 -153.59(7) . . . . ?
O49 P48 C47 C40 88.84(8) . . . . ?
O52 P48 O49 C50 59.96(9) . . . . ?
O52 P48 C47 C55 74.03(8) . . . . ?
O52 P48 C47 C62 -45.96(8) . . . . ?
O52 P48 C47 C40 -163.54(7) . . . . ?
O16 P15 O19 C20 -136.96(9) . . . . ?
O16 P15 C14 C7 90.77(8) . . . . ?
O16 P15 C14 C29 -152.80(7) . . . . ?
O16 P15 C14 C22 -30.20(8) . . . . ?
O19 P15 O16 C17 68.11(13) . . . . ?
O19 P15 C14 C7 -161.21(7) . . . . ?
O19 P15 C14 C29 -44.78(8) . . . . ?
O19 P15 C14 C22 77.82(8) . . . . ?
O58 P48 O49 C50 -64.81(10) . . . . ?
O58 P48 O52 C53 -19.22(10) . . . . ?
O58 P48 C47 C55 -160.66(7) . . . . ?
O58 P48 C47 C62 79.34(8) . . . . ?
O58 P48 C47 C40 -38.23(9) . . . . ?
N41 C40 C47 P48 -57.10(10) . . . . ?
N41 C40 C47 C55 66.17(11) . . . . ?
N41 C40 C47 C62 -172.15(9) . . . . ?
N28 C29 C30 C31 0.48(17) . . . . ?
N28 C33 C32 C31 0.44(19) . . . . ?
N61 C62 C47 P48 115.55(9) . . . . ?
N61 C62 C47 C55 -5.34(13) . . . . ?
N61 C62 C47 C40 -127.00(10) . . . . ?
N61 C62 C63 C64 0.78(17) . . . . ?
N61 C66 C65 C64 -0.1(2) . . . . ?
C42 O43 C44 C45 -173.33(9) . . . . ?
C42 O43 C44 C46 -55.80(13) . . . . ?
C42 O43 C44 C59 68.57(12) . . . . ?
C42 N41 C40 C34 -61.76(14) . . . . ?
C42 N41 C40 C47 170.95(10) . . . . ?
C9 O10 C11 C12 64.34(13) . . . . ?
C9 O10 C11 C13 -178.47(10) . . . . ?
C9 O10 C11 C26 -61.02(13) . . . . ?
C9 N8 C7 C14 123.50(10) . . . . ?
C9 N8 C7 C1 -107.86(11) . . . . ?
C14 P15 O16 C17 177.88(13) . . . . ?
C14 P15 O19 C20 116.30(9) . . . . ?
C14 C29 C30 C31 -179.21(10) . . . . ?
C1 C6 C5 C4 -1.01(19) . . . . ?
C1 C2 C3 C4 -1.04(18) . . . . ?
C7 N8 C9 O27 11.19(17) . . . . ?
C7 N8 C9 O10 -169.06(9) . . . . ?
C7 C14 C29 N28 -116.89(10) . . . . ?
C7 C14 C29 C30 62.81(13) . . . . ?
C7 C14 C22 C23 -168.67(9) . . . . ?
C7 C1 C6 C5 178.48(11) . . . . ?
C7 C1 C2 C3 -177.51(10) . . . . ?
C29 N28 C33 C32 0.01(17) . . . . ?
C29 C14 C7 N8 -168.77(9) . . . . ?
C29 C14 C7 C1 62.51(11) . . . . ?
C29 C14 C22 C23 71.24(12) . . . . ?
C29 C30 C31 C32 -0.01(17) . . . . ?
C34 C39 C38 C37 -0.58(18) . . . . ?
C34 C40 C47 P48 176.25(7) . . . . ?
C34 C40 C47 C55 -60.48(12) . . . . ?
C34 C40 C47 C62 61.20(12) . . . . ?
C34 C35 C36 C37 -0.01(19) . . . . ?
C62 N61 C66 C65 0.58(18) . . . . ?
C62 C63 C64 C65 -0.29(18) . . . . ?
C22 C14 C7 N8 69.30(11) . . . . ?
C22 C14 C7 C1 -59.42(12) . . . . ?
C22 C14 C29 N28 4.31(13) . . . . ?
C22 C14 C29 C30 -175.99(10) . . . . ?
C39 C34 C40 N41 -39.59(14) . . . . ?
C39 C34 C40 C47 85.49(13) . . . . ?
C39 C34 C35 C36 0.14(17) . . . . ?
C39 C38 C37 C36 0.70(19) . . . . ?
C33 N28 C29 C14 179.22(10) . . . . ?
C33 N28 C29 C30 -0.47(16) . . . . ?
C33 C32 C31 C30 -0.42(18) . . . . ?
C6 C1 C7 N8 -41.99(14) . . . . ?
C6 C1 C7 C14 85.74(12) . . . . ?
C6 C1 C2 C3 0.41(17) . . . . ?
C6 C5 C4 C3 0.38(19) . . . . ?
C40 N41 C42 O43 -15.41(15) . . . . ?
C40 N41 C42 O60 165.85(10) . . . . ?
C40 C34 C39 C38 176.83(11) . . . . ?
C40 C34 C35 C36 -176.61(11) . . . . ?
C47 P48 O49 C50 170.23(9) . . . . ?
C47 P48 O52 C53 106.47(9) . . . . ?
C47 C62 C63 C64 178.28(10) . . . . ?
C2 C1 C7 N8 135.86(10) . . . . ?
C2 C1 C7 C14 -96.41(12) . . . . ?
C2 C1 C6 C5 0.61(17) . . . . ?
C56 C55 C47 P48 -43.27(12) . . . . ?
C56 C55 C47 C62 73.81(12) . . . . ?
C56 C55 C47 C40 -165.07(9) . . . . ?
C44 O43 C42 O60 -10.70(16) . . . . ?
C44 O43 C42 N41 170.61(9) . . . . ?
C35 C34 C39 C38 0.16(17) . . . . ?
C35 C34 C40 N41 137.06(11) . . . . ?
C35 C34 C40 C47 -97.85(12) . . . . ?
C11 O10 C9 O27 4.42(17) . . . . ?
C11 O10 C9 N8 -175.33(9) . . . . ?
C5 C4 C3 C2 0.64(18) . . . . ?
C63 C62 C47 P48 -62.11(12) . . . . ?
C63 C62 C47 C55 176.99(10) . . . . ?
C63 C62 C47 C40 55.34(13) . . . . ?
C38 C37 C36 C35 -0.41(19) . . . . ?
C66 N61 C62 C47 -178.55(10) . . . . ?
C66 N61 C62 C63 -0.91(17) . . . . ?
C66 C65 C64 C63 -0.01(19) . . . . ?


_olex2_exptl_crystal_mounting_method loop
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 4.320
_oxdiff_exptl_absorpt_empirical_full_min 0.344
