# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_aj0190
_database_code_depnum_ccdc_archive 'CCDC 1870009'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
;TIFR
India
;
_audit_update_record             
;
2018-09-26 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2018-02-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C53 H58 N2 P2'
_chemical_formula_sum            'C53 H58 N2 P2'
_chemical_formula_weight         784.95
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C48 H50 N2 P1'
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'
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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   21.6214(12)
_cell_length_b                   10.9205(5)
_cell_length_c                   20.4742(10)
_cell_angle_alpha                90
_cell_angle_beta                 104.226(6)
_cell_angle_gamma                90
_cell_volume                     4686.0(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12333
_cell_measurement_temperature    120.03(10)
_cell_measurement_theta_max      27.4670
_cell_measurement_theta_min      2.6980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.113
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 -15 6 0.2581
-28 -3 -2 0.0779
-3 15 -6 0.1218
29 2 2 0.0534
-17 -6 24 0.1035
-7 6 26 0.0781
11 -3 -28 0.0846
-12 1 28 0.0509
15 3 -27 0.0475
6 3 -28 0.0416
-8 -5 27 0.0869
-1 -4 27 0.0826
-8 -4 -24 0.0990
-8 3 -25 0.0577
23 -5 11 0.0920
-25 1 -10 0.0655
30 0 -10 0.0427
-29 -5 9 0.0878
2 2 27 0.0545

_exptl_crystal_size_max          0.407
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.119
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
2.7044 -14.8612 6.2355 -0.0996 0.5487 0.8301
-28.4626 -2.5151 -2.3238 0.1478 -0.8190 0.5544
-2.8275 14.8499 -6.2454 0.1003 -0.5522 -0.8277
28.5061 2.2367 2.4398 -0.1497 0.8291 -0.5388
-16.8992 -6.4943 24.0071 -0.7537 -0.1362 0.6430
-6.8282 6.4824 26.1788 -0.9517 -0.1721 -0.2542
11.0186 -3.0103 -28.0188 0.9804 0.1881 -0.0097
-12.0201 1.0060 28.0198 -0.9624 -0.1629 0.1406
15.0230 3.0034 -27.0197 0.8900 0.1512 -0.4159
6.0188 2.9992 -28.0303 0.9399 -0.1323 -0.2867
-8.0203 -5.0042 27.0291 -0.8854 0.1187 0.4311
-1.0162 -3.9993 27.0354 -0.9053 0.3048 0.2718
-7.9938 -4.0191 -24.0328 0.8812 -0.3317 0.3267
-7.9900 2.9941 -25.0414 0.8589 -0.5354 -0.0817
23.0041 -4.9961 11.0424 -0.3805 0.9339 -0.0314
-25.0075 0.9879 -10.0391 0.3817 -0.8751 0.2940
30.0208 0.0096 -9.9806 0.2978 0.8344 -0.4426
-29.0221 -5.0192 8.9857 -0.2238 -0.6724 0.7183
1.9882 2.0136 27.0322 -0.9592 0.2289 -0.1209

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0680
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            64797
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.498
_diffrn_reflns_theta_min         2.694
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120.03(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     65.00  91.00   1.00  120.62    --   10.50  77.00  90.00   26
  2  ω    -62.00  39.00   1.00  120.62    --   10.50 -57.00 120.00  101
  3  ω     63.00  89.00   1.00  120.62    --   10.50  57.00-150.00   26
  4  ω     64.00  94.00   1.00  120.62    --   10.50  77.00-180.00   30
  5  ω    -46.00  38.00   1.00  120.62    --   10.50 -82.00-120.00   84
  6  ω     58.00  90.00   1.00  120.62    --   10.50  77.00 -60.00   32
  7  ω     51.00  81.00   1.00  120.62    --   10.50  77.00   0.00   30
  8  ω    -55.00 -29.00   1.00  120.62    --  -10.90 -82.00   0.00   26
  9  ω    -15.00  32.00   1.00  120.62    --  -10.90 -82.00-150.00   47
 10  ω      7.00  32.00   1.00  120.62    --  -10.90 -82.00 -60.00   25
 11  ω    -41.00  15.00   1.00  120.62    --  -10.90 -82.00 120.00   56
 12  ω    -60.00 -20.00   1.00  120.62    --  -10.90 -82.00  30.00   40
 13  ω    -48.00 -23.00   1.00  120.62    --  -10.90 -77.00-180.00   25
 14  ω    -18.00  26.00   1.00  120.62    --  -10.90 -82.00   0.00   44
 15  ω    -59.00 -20.00   1.00  120.62    --  -10.90 -82.00 -60.00   39
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0016339000
_diffrn_orient_matrix_UB_12      -0.0081765000
_diffrn_orient_matrix_UB_13      -0.0347561000
_diffrn_orient_matrix_UB_21      0.0305604000
_diffrn_orient_matrix_UB_22      -0.0278763000
_diffrn_orient_matrix_UB_23      0.0082980000
_diffrn_orient_matrix_UB_31      -0.0144201000
_diffrn_orient_matrix_UB_32      -0.0580956000
_diffrn_orient_matrix_UB_33      0.0009162000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7639
_reflns_number_total             9713
_reflns_odcompleteness_completeness 99.84
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.298
_refine_diff_density_rms         0.059
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     528
_refine_ls_number_reflns         9713
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0825
_refine_ls_R_factor_gt           0.0627
_refine_ls_restrained_S_all      1.066
_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)+(0.0483P)²+5.3343P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1396
_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.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C8(H8), C10(H10), C38(H38), C9(H9), C34(H34), C40(H40), C16(H16),
 C23(H23), C32(H32), C49(H49), C33(H33), C14(H14), C47(H47), C3(H3), C2(H2)
2.b Idealised Me refined as rotating group:
 C29(H29A,H29B,H29C), C27(H27A,H27B,H27C), C19(H19A,H19B,H19C), C44(H44A,H44B,
 H44C), C53(H53A,H53B,H53C), C43(H43A,H43B,H43C), C4(H4A,H4B,H4C), C18(H18A,
 H18B,H18C), C5(H5A,H5B,H5C), C42(H42A,H42B,H42C), C28(H28A,H28B,H28C),
 C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_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
P1 P 0.25299(3) 0.57910(5) 0.65252(3) 0.01524(14) Uani 1 1 d . . . . .
P2 P 0.28855(3) 0.46570(6) 0.73842(3) 0.01967(15) Uani 1 1 d . . . . .
N1 N 0.25485(10) 0.58136(19) 0.51601(9) 0.0254(5) Uani 1 1 d . . . . .
N2 N 0.31124(10) 0.42843(18) 0.56326(10) 0.0233(5) Uani 1 1 d . . . . .
C6 C 0.29851(10) 0.7239(2) 0.67300(10) 0.0147(4) Uani 1 1 d . . . . .
C7 C 0.26562(11) 0.8214(2) 0.69617(11) 0.0173(5) Uani 1 1 d . . . . .
C22 C 0.41996(11) 0.6473(2) 0.58645(11) 0.0194(5) Uani 1 1 d . . . . .
C26 C 0.44220(11) 0.5865(2) 0.70429(11) 0.0196(5) Uani 1 1 d . . . . .
C11 C 0.35987(11) 0.7494(2) 0.66335(11) 0.0171(5) Uani 1 1 d . . . . .
C30 C 0.22892(10) 0.3469(2) 0.73948(11) 0.0166(5) Uani 1 1 d . . . . .
C1 C 0.28070(11) 0.5297(2) 0.57715(11) 0.0190(5) Uani 1 1 d . . . . .
C25 C 0.48843(11) 0.5061(2) 0.69287(12) 0.0218(5) Uani 1 1 d . . . . .
H25 H 0.511372 0.459002 0.728482 0.026 Uiso 1 1 calc R . . . .
C45 C 0.15516(11) 0.3538(2) 0.61955(11) 0.0196(5) Uani 1 1 d . . . . .
C36 C 0.29432(11) 0.3270(2) 0.86191(11) 0.0185(5) Uani 1 1 d . . . . .
C35 C 0.17780(11) 0.2991(2) 0.68833(11) 0.0186(5) Uani 1 1 d . . . . .
C21 C 0.40589(10) 0.6552(2) 0.65018(11) 0.0174(5) Uani 1 1 d . . . . .
C41 C 0.28007(11) 0.4046(2) 0.91068(11) 0.0210(5) Uani 1 1 d . . . . .
C31 C 0.24167(11) 0.2858(2) 0.80293(11) 0.0201(5) Uani 1 1 d . . . . .
C37 C 0.35651(12) 0.2822(2) 0.87047(11) 0.0215(5) Uani 1 1 d . . . . .
C8 C 0.29110(11) 0.9393(2) 0.70339(11) 0.0212(5) Uani 1 1 d . . . . .
H8 H 0.268936 1.002131 0.718288 0.025 Uiso 1 1 calc R . . . .
C10 C 0.38283(11) 0.8692(2) 0.66971(11) 0.0205(5) Uani 1 1 d . . . . .
H10 H 0.422198 0.885683 0.660917 0.025 Uiso 1 1 calc R . . . .
C38 C 0.40297(12) 0.3132(2) 0.92806(12) 0.0239(5) Uani 1 1 d . . . . .
H38 H 0.444230 0.283636 0.933267 0.029 Uiso 1 1 calc R . . . .
C39 C 0.38954(12) 0.3874(2) 0.97822(12) 0.0231(5) Uani 1 1 d . . . . .
C9 C 0.34882(12) 0.9640(2) 0.68869(12) 0.0241(5) Uani 1 1 d . . . . .
H9 H 0.364590 1.043582 0.691531 0.029 Uiso 1 1 calc R . . . .
C50 C 0.11292(11) 0.4536(2) 0.60993(12) 0.0226(5) Uani 1 1 d . . . . .
C46 C 0.17102(11) 0.2995(2) 0.56374(12) 0.0238(5) Uani 1 1 d . . . . .
C34 C 0.14378(12) 0.1972(2) 0.70101(12) 0.0256(6) Uani 1 1 d . . . . .
H34 H 0.110708 0.167484 0.666645 0.031 Uiso 1 1 calc R . . . .
C13 C 0.20345(11) 0.7708(2) 0.78148(12) 0.0239(5) Uani 1 1 d . . . . .
C12 C 0.20300(11) 0.8045(2) 0.71486(12) 0.0214(5) Uani 1 1 d . . . . .
C40 C 0.32804(12) 0.4330(2) 0.96847(12) 0.0226(5) Uani 1 1 d . . . . .
H40 H 0.318367 0.483740 1.001086 0.027 Uiso 1 1 calc R . . . .
C29 C 0.43699(12) 0.6052(2) 0.77580(12) 0.0261(6) Uani 1 1 d . . . . .
H29A H 0.446483 0.529762 0.800299 0.039 Uiso 1 1 calc GR . . . .
H29B H 0.394431 0.630666 0.775518 0.039 Uiso 1 1 calc GR . . . .
H29C H 0.466741 0.667026 0.797046 0.039 Uiso 1 1 calc GR . . . .
C16 C 0.08885(12) 0.8272(2) 0.69090(15) 0.0336(7) Uani 1 1 d . . . . .
H16 H 0.050592 0.847997 0.660810 0.040 Uiso 1 1 calc R . . . .
C27 C 0.38826(12) 0.7289(2) 0.52867(12) 0.0243(5) Uani 1 1 d . . . . .
H27A H 0.351982 0.768153 0.538784 0.037 Uiso 1 1 calc GR . . . .
H27B H 0.374580 0.680706 0.488506 0.037 Uiso 1 1 calc GR . . . .
H27C H 0.418012 0.789984 0.521884 0.037 Uiso 1 1 calc GR . . . .
C19 C 0.26535(12) 0.7461(3) 0.83241(12) 0.0286(6) Uani 1 1 d . . . . .
H19A H 0.286121 0.676936 0.818138 0.043 Uiso 1 1 calc GR . . . .
H19B H 0.256919 0.728867 0.875382 0.043 Uiso 1 1 calc GR . . . .
H19C H 0.292489 0.816628 0.836180 0.043 Uiso 1 1 calc GR . . . .
C24 C 0.50138(11) 0.4941(2) 0.63022(12) 0.0226(5) Uani 1 1 d . . . . .
C17 C 0.14556(12) 0.8357(2) 0.66975(13) 0.0264(6) Uani 1 1 d . . . . .
C23 C 0.46678(11) 0.5660(2) 0.57791(12) 0.0225(5) Uani 1 1 d . . . . .
H23 H 0.475250 0.559423 0.535653 0.027 Uiso 1 1 calc R . . . .
C44 C 0.21400(12) 0.4572(2) 0.90077(13) 0.0280(6) Uani 1 1 d . . . . .
H44A H 0.202881 0.501456 0.858988 0.042 Uiso 1 1 calc GR . . . .
H44B H 0.213012 0.511764 0.937280 0.042 Uiso 1 1 calc GR . . . .
H44C H 0.183996 0.392028 0.899720 0.042 Uiso 1 1 calc GR . . . .
C32 C 0.20620(12) 0.1855(2) 0.81363(12) 0.0262(6) Uani 1 1 d . . . . .
H32 H 0.215436 0.148770 0.855912 0.031 Uiso 1 1 calc R . . . .
C49 C 0.08840(12) 0.4975(3) 0.54470(13) 0.0299(6) Uani 1 1 d . . . . .
H49 H 0.060133 0.563140 0.538168 0.036 Uiso 1 1 calc R . . . .
C33 C 0.15738(13) 0.1385(2) 0.76301(13) 0.0294(6) Uani 1 1 d . . . . .
H33 H 0.134463 0.069911 0.770281 0.035 Uiso 1 1 calc R . . . .
C14 C 0.14543(13) 0.7621(3) 0.79939(13) 0.0313(6) Uani 1 1 d . . . . .
H14 H 0.145440 0.737252 0.842839 0.038 Uiso 1 1 calc R . . . .
C53 C 0.09501(12) 0.5122(2) 0.66891(13) 0.0293(6) Uani 1 1 d . . . . .
H53A H 0.077565 0.451363 0.693141 0.044 Uiso 1 1 calc GR . . . .
H53B H 0.063766 0.574850 0.653161 0.044 Uiso 1 1 calc GR . . . .
H53C H 0.132230 0.547842 0.698197 0.044 Uiso 1 1 calc GR . . . .
C47 C 0.14612(12) 0.3479(3) 0.49973(12) 0.0308(6) Uani 1 1 d . . . . .
H47 H 0.157617 0.312930 0.463007 0.037 Uiso 1 1 calc R . . . .
C43 C 0.44028(13) 0.4159(3) 1.04150(13) 0.0314(6) Uani 1 1 d . . . . .
H43A H 0.477827 0.368557 1.042064 0.047 Uiso 1 1 calc GR . . . .
H43B H 0.424726 0.395673 1.080233 0.047 Uiso 1 1 calc GR . . . .
H43C H 0.450538 0.501482 1.042441 0.047 Uiso 1 1 calc GR . . . .
C3 C 0.30468(13) 0.4183(3) 0.49465(13) 0.0317(6) Uani 1 1 d . . . . .
H3 H 0.321448 0.356669 0.472794 0.038 Uiso 1 1 calc R . . . .
C4 C 0.21454(14) 0.6901(2) 0.50620(13) 0.0328(6) Uani 1 1 d . . . . .
H4A H 0.183055 0.682343 0.531839 0.049 Uiso 1 1 calc GR . . . .
H4B H 0.193662 0.698405 0.459283 0.049 Uiso 1 1 calc GR . . . .
H4C H 0.240333 0.761105 0.521012 0.049 Uiso 1 1 calc GR . . . .
C18 C 0.14186(13) 0.8783(3) 0.59941(14) 0.0363(7) Uani 1 1 d . . . . .
H18A H 0.184197 0.889870 0.593585 0.054 Uiso 1 1 calc GR . . . .
H18B H 0.118985 0.954380 0.591582 0.054 Uiso 1 1 calc GR . . . .
H18C H 0.120040 0.818016 0.567953 0.054 Uiso 1 1 calc GR . . . .
C5 C 0.35090(12) 0.3450(2) 0.61138(13) 0.0299(6) Uani 1 1 d . . . . .
H5A H 0.394379 0.372561 0.621612 0.045 Uiso 1 1 calc GR . . . .
H5B H 0.348296 0.264269 0.592299 0.045 Uiso 1 1 calc GR . . . .
H5C H 0.336165 0.343064 0.651938 0.045 Uiso 1 1 calc GR . . . .
C42 C 0.37294(13) 0.2012(3) 0.81781(13) 0.0320(6) Uani 1 1 d . . . . .
H42A H 0.353387 0.122468 0.818517 0.048 Uiso 1 1 calc GR . . . .
H42B H 0.418410 0.191689 0.827067 0.048 Uiso 1 1 calc GR . . . .
H42C H 0.357530 0.237800 0.774199 0.048 Uiso 1 1 calc GR . . . .
C15 C 0.08778(13) 0.7890(3) 0.75467(15) 0.0360(7) Uani 1 1 d . . . . .
C2 C 0.26973(15) 0.5136(3) 0.46545(13) 0.0352(7) Uani 1 1 d . . . . .
H2 H 0.257770 0.530808 0.419569 0.042 Uiso 1 1 calc R . . . .
C28 C 0.55308(13) 0.4082(3) 0.61993(14) 0.0337(6) Uani 1 1 d . . . . .
H28A H 0.579166 0.383627 0.662942 0.051 Uiso 1 1 calc GR . . . .
H28B H 0.578995 0.449290 0.594809 0.051 Uiso 1 1 calc GR . . . .
H28C H 0.533864 0.337204 0.595516 0.051 Uiso 1 1 calc GR . . . .
C51 C 0.21234(13) 0.1869(2) 0.57107(14) 0.0332(6) Uani 1 1 d . . . . .
H51A H 0.240645 0.185398 0.615271 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.236859 0.188372 0.537835 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.185867 0.115184 0.564779 0.050 Uiso 1 1 calc GR . . . .
C48 C 0.10483(13) 0.4464(3) 0.48932(13) 0.0331(7) Uani 1 1 d . . . . .
C52 C 0.07891(15) 0.4974(4) 0.41891(15) 0.0508(9) Uani 1 1 d . . . . .
H52A H 0.047381 0.558772 0.419959 0.076 Uiso 1 1 calc GR . . . .
H52B H 0.059829 0.432458 0.389112 0.076 Uiso 1 1 calc GR . . . .
H52C H 0.113126 0.533181 0.403151 0.076 Uiso 1 1 calc GR . . . .
C20 C 0.02466(15) 0.7735(4) 0.77390(19) 0.0576(10) Uani 1 1 d . . . . .
H20A H -0.006816 0.826063 0.746368 0.086 Uiso 1 1 calc GR . . . .
H20B H 0.030014 0.794814 0.820451 0.086 Uiso 1 1 calc GR . . . .
H20C H 0.010918 0.689893 0.767031 0.086 Uiso 1 1 calc GR . . . .


_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 P2 2.1339(8) . ?
P1 C6 1.855(2) . ?
P1 C1 1.867(2) . ?
P2 C30 1.833(2) . ?
N1 C1 1.362(3) . ?
N1 C4 1.457(3) . ?
N1 C2 1.373(3) . ?
N2 C1 1.353(3) . ?
N2 C3 1.381(3) . ?
N2 C5 1.457(3) . ?
C6 C7 1.425(3) . ?
C6 C11 1.416(3) . ?
C7 C8 1.395(3) . ?
C7 C12 1.506(3) . ?
C22 C21 1.414(3) . ?
C22 C27 1.505(3) . ?
C22 C23 1.390(3) . ?
C26 C25 1.392(3) . ?
C26 C21 1.407(3) . ?
C26 C29 1.510(3) . ?
C11 C21 1.501(3) . ?
C11 C10 1.394(3) . ?
C30 C35 1.422(3) . ?
C30 C31 1.426(3) . ?
C25 H25 0.9300 . ?
C25 C24 1.385(3) . ?
C45 C35 1.497(3) . ?
C45 C50 1.405(3) . ?
C45 C46 1.403(3) . ?
C36 C41 1.401(3) . ?
C36 C31 1.510(3) . ?
C36 C37 1.401(3) . ?
C35 C34 1.393(3) . ?
C41 C40 1.403(3) . ?
C41 C44 1.507(3) . ?
C31 C32 1.385(3) . ?
C37 C38 1.390(3) . ?
C37 C42 1.503(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.380(3) . ?
C10 H10 0.9300 . ?
C10 C9 1.380(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.393(3) . ?
C39 C40 1.388(3) . ?
C39 C43 1.510(3) . ?
C9 H9 0.9300 . ?
C50 C49 1.395(3) . ?
C50 C53 1.499(4) . ?
C46 C47 1.393(3) . ?
C46 C51 1.505(4) . ?
C34 H34 0.9300 . ?
C34 C33 1.388(3) . ?
C13 C12 1.410(3) . ?
C13 C19 1.505(4) . ?
C13 C14 1.394(3) . ?
C12 C17 1.396(3) . ?
C40 H40 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16 H16 0.9300 . ?
C16 C17 1.400(4) . ?
C16 C15 1.376(4) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C24 C23 1.389(3) . ?
C24 C28 1.513(3) . ?
C17 C18 1.497(4) . ?
C23 H23 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C33 1.383(4) . ?
C49 H49 0.9300 . ?
C49 C48 1.386(4) . ?
C33 H33 0.9300 . ?
C14 H14 0.9300 . ?
C14 C15 1.385(4) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C47 H47 0.9300 . ?
C47 C48 1.381(4) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C3 H3 0.9300 . ?
C3 C2 1.338(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C15 C20 1.520(4) . ?
C2 H2 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C48 C52 1.518(4) . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
C6 P1 P2 104.16(7) . . ?
C6 P1 C1 99.97(10) . . ?
C1 P1 P2 112.93(8) . . ?
C30 P2 P1 107.96(7) . . ?
C1 N1 C4 124.1(2) . . ?
C1 N1 C2 110.5(2) . . ?
C2 N1 C4 125.3(2) . . ?
C1 N2 C3 110.2(2) . . ?
C1 N2 C5 127.3(2) . . ?
C3 N2 C5 122.3(2) . . ?
C7 C6 P1 115.58(16) . . ?
C11 C6 P1 126.81(17) . . ?
C11 C6 C7 117.4(2) . . ?
C6 C7 C12 123.1(2) . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 C12 116.3(2) . . ?
C21 C22 C27 122.0(2) . . ?
C23 C22 C21 118.9(2) . . ?
C23 C22 C27 119.0(2) . . ?
C25 C26 C21 119.2(2) . . ?
C25 C26 C29 118.4(2) . . ?
C21 C26 C29 122.1(2) . . ?
C6 C11 C21 125.1(2) . . ?
C10 C11 C6 119.7(2) . . ?
C10 C11 C21 115.1(2) . . ?
C35 C30 P2 132.30(17) . . ?
C35 C30 C31 116.1(2) . . ?
C31 C30 P2 111.30(16) . . ?
N1 C1 P1 119.82(18) . . ?
N2 C1 P1 133.01(18) . . ?
N2 C1 N1 104.88(19) . . ?
C26 C25 H25 118.9 . . ?
C24 C25 C26 122.2(2) . . ?
C24 C25 H25 118.9 . . ?
C50 C45 C35 119.5(2) . . ?
C46 C45 C35 120.6(2) . . ?
C46 C45 C50 119.6(2) . . ?
C41 C36 C31 119.7(2) . . ?
C37 C36 C41 119.7(2) . . ?
C37 C36 C31 120.5(2) . . ?
C30 C35 C45 124.2(2) . . ?
C34 C35 C30 120.4(2) . . ?
C34 C35 C45 115.4(2) . . ?
C22 C21 C11 120.7(2) . . ?
C26 C21 C22 119.3(2) . . ?
C26 C21 C11 119.37(19) . . ?
C36 C41 C40 119.2(2) . . ?
C36 C41 C44 120.1(2) . . ?
C40 C41 C44 120.6(2) . . ?
C30 C31 C36 121.8(2) . . ?
C32 C31 C30 121.6(2) . . ?
C32 C31 C36 116.6(2) . . ?
C36 C37 C42 120.3(2) . . ?
C38 C37 C36 119.5(2) . . ?
C38 C37 C42 120.2(2) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 C7 120.8(2) . . ?
C9 C8 H8 119.6 . . ?
C11 C10 H10 119.0 . . ?
C9 C10 C11 121.9(2) . . ?
C9 C10 H10 119.0 . . ?
C37 C38 H38 119.0 . . ?
C37 C38 C39 121.9(2) . . ?
C39 C38 H38 119.0 . . ?
C38 C39 C43 120.9(2) . . ?
C40 C39 C38 117.9(2) . . ?
C40 C39 C43 121.2(2) . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.2(2) . . ?
C10 C9 H9 120.4 . . ?
C45 C50 C53 120.4(2) . . ?
C49 C50 C45 118.8(2) . . ?
C49 C50 C53 120.8(2) . . ?
C45 C46 C51 121.5(2) . . ?
C47 C46 C45 119.4(2) . . ?
C47 C46 C51 119.1(2) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 C35 122.5(2) . . ?
C33 C34 H34 118.8 . . ?
C12 C13 C19 120.7(2) . . ?
C14 C13 C12 118.7(2) . . ?
C14 C13 C19 120.7(2) . . ?
C13 C12 C7 119.0(2) . . ?
C17 C12 C7 120.8(2) . . ?
C17 C12 C13 119.8(2) . . ?
C41 C40 H40 119.2 . . ?
C39 C40 C41 121.7(2) . . ?
C39 C40 H40 119.2 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C15 C16 C17 122.2(3) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C13 C19 H19A 109.5 . . ?
C13 C19 H19B 109.5 . . ?
C13 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C25 C24 C23 117.9(2) . . ?
C25 C24 C28 120.8(2) . . ?
C23 C24 C28 121.3(2) . . ?
C12 C17 C16 118.9(2) . . ?
C12 C17 C18 122.8(2) . . ?
C16 C17 C18 118.3(2) . . ?
C22 C23 H23 118.8 . . ?
C24 C23 C22 122.3(2) . . ?
C24 C23 H23 118.8 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.7(2) . . ?
C33 C32 H32 119.2 . . ?
C50 C49 H49 119.0 . . ?
C48 C49 C50 122.1(3) . . ?
C48 C49 H49 119.0 . . ?
C34 C33 H33 121.1 . . ?
C32 C33 C34 117.7(2) . . ?
C32 C33 H33 121.1 . . ?
C13 C14 H14 118.9 . . ?
C15 C14 C13 122.2(3) . . ?
C15 C14 H14 118.9 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C46 C47 H47 119.1 . . ?
C48 C47 C46 121.8(2) . . ?
C48 C47 H47 119.1 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N2 C3 H3 126.3 . . ?
C2 C3 N2 107.3(2) . . ?
C2 C3 H3 126.3 . . ?
N1 C4 H4A 109.5 . . ?
N1 C4 H4B 109.5 . . ?
N1 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
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 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C16 C15 C14 118.0(2) . . ?
C16 C15 C20 120.3(3) . . ?
C14 C15 C20 121.6(3) . . ?
N1 C2 H2 126.5 . . ?
C3 C2 N1 107.1(2) . . ?
C3 C2 H2 126.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C46 C51 H51A 109.5 . . ?
C46 C51 H51B 109.5 . . ?
C46 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C48 C52 121.3(3) . . ?
C47 C48 C49 118.3(2) . . ?
C47 C48 C52 120.4(3) . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 251.8 45.8 ?
2 0.000 0.500 0.000 251.8 45.8 ?
3 0.399 0.633 0.905 11.0 0.3 ?
4 0.399 0.867 0.405 11.0 0.3 ?
5 0.601 0.133 0.595 11.0 0.3 ?
6 0.601 0.367 0.095 11.0 0.3 ?

_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
;
_oxdiff_exptl_absorpt_empirical_full_max 1.386
_oxdiff_exptl_absorpt_empirical_full_min 0.580
####################################################################### 
# 
# 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_aj0189
_database_code_depnum_ccdc_archive 'CCDC 1870413'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
;TIFR
India
;
_audit_update_record             
;
2018-10-01 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2018-08-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C48 H51 O P2, C7 H13 N2'
_chemical_formula_sum            'C55 H64 N2 O P2'
_chemical_formula_weight         831.02
_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'
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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   16.7505(7)
_cell_length_b                   16.1364(8)
_cell_length_c                   18.1430(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.797(5)
_cell_angle_gamma                90
_cell_volume                     4846.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6784
_cell_measurement_temperature    120.01(10)
_cell_measurement_theta_max      29.0880
_cell_measurement_theta_min      2.7070
_shelx_estimated_absorpt_T_max   0.984
_shelx_estimated_absorpt_T_min   0.971
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.32893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1784
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-12 -16 14 0.0660
-14 10 -14 0.0944
14 16 -13 0.0523
11 -13 15 0.0831
-13 -18 7 0.0781
11 -9 -22 0.0558
4 21 8 0.0950
-12 8 22 0.0726
2 0 -25 0.0749
-6 -4 25 0.0807
10 12 16 0.1073
4 -12 20 0.0704
-18 14 -4 0.0936
17 -14 4 0.0757
-20 9 12 0.0781

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.128
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0506
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            23911
_diffrn_reflns_point_group_measured_fraction_full 0.901
_diffrn_reflns_point_group_measured_fraction_max 0.901
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.723
_diffrn_ambient_temperature      120.01(10)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     11.00  36.00   0.50   48.14    --    7.10  65.00-162.00   50
  2  ω    -46.00 -21.00   0.50   48.14    --    7.10 -65.00  61.00   50
  3  ω     -3.00  22.00   0.50   48.14    --   -7.50  65.00-162.00   50
  4  ω    -44.00 -19.00   0.50   48.14    --   -7.50 -65.00  61.00   50
  5  ω     50.00  93.00   0.50   48.14    --    7.10  77.00 120.00   86
  6  ω     60.00  92.00   0.50   48.14    --    7.10  77.00  30.00   64
  7  ω     50.00  96.00   0.50   48.14    --    7.10  77.00 -30.00   92
  8  ω     58.00  93.00   0.50   48.14    --    7.10  77.00 -90.00   70
  9  ω     56.00  82.00   0.50   48.14    --    7.10  77.00-120.00   52
 10  ω     54.00  90.00   0.50   48.14    --    7.10  77.00  60.00   72
 11  ω    -50.00  -8.00   0.50   48.14    --   -7.50 -82.00 150.00   84
 12  ω    -72.00 -30.00   0.50   48.14    --   -7.50 -57.00-120.00   84
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.804
_reflns_Friedel_fraction_full    0.804
_reflns_Friedel_fraction_max     0.804
_reflns_number_gt                6684
_reflns_number_total             7694
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         0.173
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.039
_refine_ls_abs_structure_details 
;
 Flack x determined using 2524 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7694
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0374
_refine_ls_restrained_S_all      1.046
_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)+(0.0425P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0837
_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.a Ternary CH refined with riding coordinates:
 C5(H5)
2.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C1(H1A), C42(H42), C40(H40), C25(H25), C16(H16), C11(H11), C12(H12),
  C10(H10), C34(H34), C2(H2), C48(H48), C36(H36), C50(H50), C3(H3), C35(H35),
 C18(H18)
2.c Idealised Me refined as rotating group:
 C30(H30A,H30B,H30C), C43(H43A,H43B,H43C), C29(H29A,H29B,H29C), C4(H4A,H4B,
 H4C), C20(H20A,H20B,H20C), C45(H45A,H45B,H45C), C22(H22A,H22B,H22C), C54(H54A,
 H54B,H54C), C53(H53A,H53B,H53C), C52(H52A,H52B,H52C), C44(H44A,H44B,H44C),
 C31(H31A,H31B,H31C), C21(H21A,H21B,H21C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C)
;
_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
P1 P 0.52945(4) 0.64640(5) 0.50744(4) 0.01708(19) Uani 1 1 d . . . . .
P2 P 0.55687(5) 0.71250(5) 0.60965(4) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.45814(12) 0.67054(14) 0.45086(12) 0.0251(5) Uani 1 1 d . . . . .
N2 N 0.30144(15) 0.80460(16) 0.37995(14) 0.0216(6) Uani 1 1 d . . . . .
N1 N 0.27510(15) 0.73192(17) 0.27948(15) 0.0237(6) Uani 1 1 d . . . . .
C38 C 0.41187(18) 0.56531(19) 0.60586(17) 0.0193(7) Uani 1 1 d . . . . .
C27 C 0.4802(2) 0.8539(2) 0.31937(18) 0.0254(8) Uani 1 1 d . . . . .
H27 H 0.444577 0.847661 0.275067 0.030 Uiso 1 1 calc R . . . .
C14 C 0.67108(17) 0.5086(2) 0.51532(16) 0.0202(7) Uani 1 1 d . . . . .
C39 C 0.46658(18) 0.50239(19) 0.63318(17) 0.0211(7) Uani 1 1 d . . . . .
C9 C 0.64464(18) 0.72918(19) 0.43426(17) 0.0189(7) Uani 1 1 d . . . . .
C13 C 0.68414(18) 0.59180(19) 0.48266(17) 0.0200(7) Uani 1 1 d . . . . .
C00C C 0.35764(18) 0.5510(2) 0.54000(17) 0.0215(7) Uani 1 1 d . . . . .
C8 C 0.62682(17) 0.65698(19) 0.47230(16) 0.0180(7) Uani 1 1 d . . . . .
C15 C 0.62600(18) 0.44816(19) 0.47044(17) 0.0221(7) Uani 1 1 d . . . . .
C19 C 0.7093(2) 0.4868(2) 0.58671(19) 0.0283(8) Uani 1 1 d . . . . .
C23 C 0.58537(18) 0.79791(19) 0.41098(17) 0.0192(7) Uani 1 1 d . . . . .
C28 C 0.53216(19) 0.78942(19) 0.34403(18) 0.0224(8) Uani 1 1 d . . . . .
C1 C 0.32197(18) 0.7363(2) 0.34552(17) 0.0210(7) Uani 1 1 d . . . . .
H1A H 0.361898 0.698560 0.364392 0.025 Uiso 1 1 calc R . . . .
C33 C 0.40699(18) 0.64353(19) 0.64996(17) 0.0209(7) Uani 1 1 d . . . . .
C42 C 0.36137(19) 0.4771(2) 0.50185(19) 0.0290(8) Uani 1 1 d . . . . .
H42 H 0.326692 0.469090 0.457263 0.035 Uiso 1 1 calc R . . . .
C37 C 0.4557(2) 0.7754(2) 0.70415(17) 0.0238(7) Uani 1 1 d . . . . .
C47 C 0.56710(19) 0.8498(2) 0.78666(18) 0.0231(8) Uani 1 1 d . . . . .
C40 C 0.4670(2) 0.4291(2) 0.59394(19) 0.0255(8) Uani 1 1 d . . . . .
H40 H 0.503540 0.387932 0.612434 0.031 Uiso 1 1 calc R . . . .
C25 C 0.53498(19) 0.9358(2) 0.42317(18) 0.0249(8) Uani 1 1 d . . . . .
H25 H 0.536278 0.985400 0.449431 0.030 Uiso 1 1 calc R . . . .
C16 C 0.62193(19) 0.3684(2) 0.49776(19) 0.0254(8) Uani 1 1 d . . . . .
H16 H 0.593802 0.328344 0.467356 0.030 Uiso 1 1 calc R . . . .
C41 C 0.4153(2) 0.4146(2) 0.5281(2) 0.0301(9) Uani 1 1 d . . . . .
C32 C 0.46578(18) 0.70798(18) 0.65452(17) 0.0190(7) Uani 1 1 d . . . . .
C26 C 0.47973(19) 0.9273(2) 0.35893(19) 0.0262(8) Uani 1 1 d . . . . .
C24 C 0.58893(18) 0.8732(2) 0.45045(17) 0.0219(8) Uani 1 1 d . . . . .
C11 C 0.77585(19) 0.6732(2) 0.42066(19) 0.0294(8) Uani 1 1 d . . . . .
H11 H 0.825300 0.678606 0.403805 0.035 Uiso 1 1 calc R . . . .
C12 C 0.75801(19) 0.6022(2) 0.45692(19) 0.0262(8) Uani 1 1 d . . . . .
H12 H 0.796160 0.559956 0.464505 0.031 Uiso 1 1 calc R . . . .
C51 C 0.51190(19) 0.9124(2) 0.66867(17) 0.0230(7) Uani 1 1 d . . . . .
C10 C 0.71937(18) 0.7364(2) 0.40954(18) 0.0250(8) Uani 1 1 d . . . . .
H10 H 0.731385 0.784555 0.385222 0.030 Uiso 1 1 calc R . . . .
C49 C 0.61506(19) 0.9855(2) 0.75371(19) 0.0252(8) Uani 1 1 d . . . . .
C30 C 0.6493(2) 0.8876(2) 0.51951(18) 0.0271(8) Uani 1 1 d . . . . .
H30A H 0.639595 0.849152 0.557534 0.041 Uiso 1 1 calc GR . . . .
H30B H 0.643905 0.943220 0.536910 0.041 Uiso 1 1 calc GR . . . .
H30C H 0.702906 0.879643 0.508215 0.041 Uiso 1 1 calc GR . . . .
C46 C 0.51524(19) 0.84579(19) 0.71837(18) 0.0222(8) Uani 1 1 d . . . . .
C34 C 0.3423(2) 0.6489(2) 0.68918(19) 0.0274(8) Uani 1 1 d . . . . .
H34 H 0.303987 0.606779 0.684192 0.033 Uiso 1 1 calc R . . . .
C2 C 0.2241(2) 0.7987(2) 0.27227(19) 0.0279(8) Uani 1 1 d . . . . .
H2 H 0.185070 0.810521 0.231426 0.034 Uiso 1 1 calc R . . . .
C48 C 0.61616(19) 0.9196(2) 0.80256(19) 0.0259(8) Uani 1 1 d . . . . .
H48 H 0.650895 0.921745 0.847711 0.031 Uiso 1 1 calc R . . . .
C36 C 0.3908(2) 0.7770(2) 0.74250(19) 0.0299(8) Uani 1 1 d . . . . .
H36 H 0.385643 0.821300 0.774222 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6583(2) 0.3461(2) 0.5689(2) 0.0287(8) Uani 1 1 d . . . . .
C43 C 0.5240(2) 0.5141(2) 0.70531(19) 0.0323(9) Uani 1 1 d . . . . .
H43A H 0.561881 0.557199 0.699106 0.048 Uiso 1 1 calc GR . . . .
H43B H 0.552578 0.463308 0.718300 0.048 Uiso 1 1 calc GR . . . .
H43C H 0.493934 0.529147 0.744287 0.048 Uiso 1 1 calc GR . . . .
C29 C 0.5330(2) 0.7119(2) 0.29777(18) 0.0298(8) Uani 1 1 d . . . . .
H29A H 0.514860 0.665827 0.324307 0.045 Uiso 1 1 calc GR . . . .
H29B H 0.586880 0.701576 0.288245 0.045 Uiso 1 1 calc GR . . . .
H29C H 0.497617 0.719023 0.251303 0.045 Uiso 1 1 calc GR . . . .
C4 C 0.3398(2) 0.8325(2) 0.45391(18) 0.0279(8) Uani 1 1 d . . . . .
H4A H 0.382330 0.794815 0.473048 0.042 Uiso 1 1 calc GR . . . .
H4B H 0.300351 0.834030 0.487067 0.042 Uiso 1 1 calc GR . . . .
H4C H 0.361940 0.886938 0.450001 0.042 Uiso 1 1 calc GR . . . .
C50 C 0.5625(2) 0.9807(2) 0.68707(18) 0.0264(8) Uani 1 1 d . . . . .
H50 H 0.560752 1.024318 0.653382 0.032 Uiso 1 1 calc R . . . .
C20 C 0.5814(2) 0.4699(2) 0.39478(18) 0.0275(8) Uani 1 1 d . . . . .
H20A H 0.534118 0.501586 0.400242 0.041 Uiso 1 1 calc GR . . . .
H20B H 0.565646 0.420043 0.367561 0.041 Uiso 1 1 calc GR . . . .
H20C H 0.615852 0.502093 0.368139 0.041 Uiso 1 1 calc GR . . . .
C45 C 0.2942(2) 0.6139(2) 0.5104(2) 0.0318(8) Uani 1 1 d . . . . .
H45A H 0.246004 0.603849 0.531686 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.282192 0.609203 0.457088 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.313862 0.668614 0.523520 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.24043(19) 0.8435(2) 0.33423(19) 0.0272(8) Uani 1 1 d . . . . .
H3 H 0.214954 0.892400 0.344578 0.033 Uiso 1 1 calc R . . . .
C35 C 0.3332(2) 0.7152(2) 0.7355(2) 0.0344(9) Uani 1 1 d . . . . .
H35 H 0.289410 0.718068 0.761280 0.041 Uiso 1 1 calc R . . . .
C22 C 0.7579(2) 0.5493(3) 0.6364(2) 0.0436(10) Uani 1 1 d . . . . .
H22A H 0.808014 0.559567 0.618429 0.065 Uiso 1 1 calc GR . . . .
H22B H 0.768677 0.528206 0.686359 0.065 Uiso 1 1 calc GR . . . .
H22C H 0.727970 0.600132 0.635953 0.065 Uiso 1 1 calc GR . . . .
C54 C 0.4541(2) 0.9119(2) 0.59695(19) 0.0323(8) Uani 1 1 d . . . . .
H54A H 0.470020 0.870060 0.564499 0.048 Uiso 1 1 calc GR . . . .
H54B H 0.454678 0.965122 0.573371 0.048 Uiso 1 1 calc GR . . . .
H54C H 0.400637 0.900239 0.607030 0.048 Uiso 1 1 calc GR . . . .
C18 C 0.7016(2) 0.4057(2) 0.61233(19) 0.0328(9) Uani 1 1 d . . . . .
H18 H 0.726411 0.391777 0.660096 0.039 Uiso 1 1 calc R . . . .
C53 C 0.6662(2) 1.0612(2) 0.7735(2) 0.0356(9) Uani 1 1 d . . . . .
H53A H 0.643269 1.093768 0.809284 0.053 Uiso 1 1 calc GR . . . .
H53B H 0.668023 1.093630 0.729377 0.053 Uiso 1 1 calc GR . . . .
H53C H 0.719945 1.044644 0.794360 0.053 Uiso 1 1 calc GR . . . .
C52 C 0.5677(2) 0.7834(2) 0.8450(2) 0.0343(9) Uani 1 1 d . . . . .
H52A H 0.524633 0.793199 0.873216 0.051 Uiso 1 1 calc GR . . . .
H52B H 0.618460 0.784416 0.877713 0.051 Uiso 1 1 calc GR . . . .
H52C H 0.560426 0.730250 0.821129 0.051 Uiso 1 1 calc GR . . . .
C5 C 0.2769(2) 0.6676(2) 0.22104(19) 0.0294(8) Uani 1 1 d . . . . .
H5 H 0.221401 0.648213 0.205347 0.035 Uiso 1 1 calc R . . . .
C44 C 0.4155(2) 0.3338(3) 0.4869(2) 0.0476(11) Uani 1 1 d . . . . .
H44A H 0.364770 0.306112 0.487034 0.071 Uiso 1 1 calc GR . . . .
H44B H 0.458514 0.299450 0.511014 0.071 Uiso 1 1 calc GR . . . .
H44C H 0.423286 0.344238 0.436425 0.071 Uiso 1 1 calc GR . . . .
C31 C 0.4219(2) 0.9970(2) 0.3309(2) 0.0362(9) Uani 1 1 d . . . . .
H31A H 0.434514 1.017516 0.284374 0.054 Uiso 1 1 calc GR . . . .
H31B H 0.427106 1.041114 0.366874 0.054 Uiso 1 1 calc GR . . . .
H31C H 0.367437 0.976511 0.323797 0.054 Uiso 1 1 calc GR . . . .
C21 C 0.6491(2) 0.2593(2) 0.5983(2) 0.0429(10) Uani 1 1 d . . . . .
H21A H 0.612988 0.260372 0.634618 0.064 Uiso 1 1 calc GR . . . .
H21B H 0.700927 0.239024 0.621189 0.064 Uiso 1 1 calc GR . . . .
H21C H 0.627650 0.223494 0.557876 0.064 Uiso 1 1 calc GR . . . .
C6 C 0.3063(2) 0.7064(2) 0.1538(2) 0.0389(9) Uani 1 1 d . . . . .
H6A H 0.270342 0.750324 0.134647 0.058 Uiso 1 1 calc GR . . . .
H6B H 0.307538 0.665133 0.115954 0.058 Uiso 1 1 calc GR . . . .
H6C H 0.359624 0.728411 0.168478 0.058 Uiso 1 1 calc GR . . . .
C7 C 0.3271(2) 0.5942(2) 0.2523(2) 0.0407(10) Uani 1 1 d . . . . .
H7A H 0.382040 0.611442 0.267049 0.061 Uiso 1 1 calc GR . . . .
H7B H 0.324930 0.551906 0.214859 0.061 Uiso 1 1 calc GR . . . .
H7C H 0.306100 0.572764 0.294824 0.061 Uiso 1 1 calc GR . . . .
H1 H 0.532(2) 0.564(2) 0.520(2) 0.049 Uiso 1 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P1 P2 2.1276(11) . ?
P1 O1 1.502(2) . ?
P1 C8 1.848(3) . ?
P1 H1 1.34(4) . ?
P2 C32 1.837(3) . ?
N2 C1 1.338(4) . ?
N2 C4 1.467(4) . ?
N2 C3 1.366(4) . ?
N1 C1 1.330(4) . ?
N1 C2 1.368(4) . ?
N1 C5 1.488(4) . ?
C38 C39 1.406(4) . ?
C38 C00C 1.405(4) . ?
C38 C33 1.503(4) . ?
C27 H27 0.9300 . ?
C27 C28 1.386(5) . ?
C27 C26 1.386(5) . ?
C14 C13 1.497(5) . ?
C14 C15 1.413(4) . ?
C14 C19 1.399(4) . ?
C39 C40 1.381(4) . ?
C39 C43 1.512(4) . ?
C9 C8 1.409(4) . ?
C9 C23 1.505(4) . ?
C9 C10 1.398(4) . ?
C13 C8 1.417(4) . ?
C13 C12 1.398(4) . ?
C00C C42 1.386(5) . ?
C00C C45 1.508(5) . ?
C15 C16 1.384(5) . ?
C15 C20 1.501(4) . ?
C19 C22 1.507(5) . ?
C19 C18 1.400(5) . ?
C23 C28 1.399(4) . ?
C23 C24 1.408(5) . ?
C28 C29 1.507(5) . ?
C1 H1A 0.9300 . ?
C33 C32 1.426(4) . ?
C33 C34 1.387(5) . ?
C42 H42 0.9300 . ?
C42 C41 1.388(5) . ?
C37 C32 1.438(4) . ?
C37 C46 1.508(5) . ?
C37 C36 1.377(5) . ?
C47 C46 1.402(4) . ?
C47 C48 1.397(5) . ?
C47 C52 1.505(5) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(5) . ?
C25 H25 0.9300 . ?
C25 C26 1.380(5) . ?
C25 C24 1.394(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.388(5) . ?
C41 C44 1.503(5) . ?
C26 C31 1.521(5) . ?
C24 C30 1.503(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.376(5) . ?
C11 C10 1.386(5) . ?
C12 H12 0.9300 . ?
C51 C46 1.399(5) . ?
C51 C50 1.399(5) . ?
C51 C54 1.498(4) . ?
C10 H10 0.9300 . ?
C49 C48 1.383(5) . ?
C49 C50 1.385(5) . ?
C49 C53 1.503(5) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C34 H34 0.9300 . ?
C34 C35 1.383(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.329(5) . ?
C48 H48 0.9300 . ?
C36 H36 0.9300 . ?
C36 C35 1.379(5) . ?
C17 C18 1.377(5) . ?
C17 C21 1.515(5) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C50 H50 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C3 H3 0.9300 . ?
C35 H35 0.9300 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C18 H18 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C5 H5 0.9800 . ?
C5 C6 1.519(5) . ?
C5 C7 1.511(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?

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
P2 P1 H1 110.5(16) . . ?
O1 P1 P2 120.57(10) . . ?
O1 P1 C8 113.07(13) . . ?
O1 P1 H1 111.7(16) . . ?
C8 P1 P2 99.79(10) . . ?
C8 P1 H1 98.4(17) . . ?
C32 P2 P1 106.44(10) . . ?
C1 N2 C4 124.9(3) . . ?
C1 N2 C3 108.5(3) . . ?
C3 N2 C4 126.6(3) . . ?
C1 N1 C2 108.6(3) . . ?
C1 N1 C5 127.3(3) . . ?
C2 N1 C5 124.2(3) . . ?
C39 C38 C33 120.3(3) . . ?
C00C C38 C39 118.9(3) . . ?
C00C C38 C33 120.6(3) . . ?
C28 C27 H27 119.1 . . ?
C28 C27 C26 121.8(3) . . ?
C26 C27 H27 119.1 . . ?
C15 C14 C13 119.2(3) . . ?
C19 C14 C13 121.2(3) . . ?
C19 C14 C15 119.2(3) . . ?
C38 C39 C43 120.6(3) . . ?
C40 C39 C38 119.4(3) . . ?
C40 C39 C43 120.0(3) . . ?
C8 C9 C23 124.5(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 C23 115.6(3) . . ?
C8 C13 C14 125.5(3) . . ?
C12 C13 C14 115.5(3) . . ?
C12 C13 C8 118.9(3) . . ?
C38 C00C C45 121.5(3) . . ?
C42 C00C C38 119.5(3) . . ?
C42 C00C C45 119.0(3) . . ?
C9 C8 P1 120.6(2) . . ?
C9 C8 C13 119.2(3) . . ?
C13 C8 P1 120.1(2) . . ?
C14 C15 C20 120.9(3) . . ?
C16 C15 C14 119.1(3) . . ?
C16 C15 C20 120.0(3) . . ?
C14 C19 C22 120.9(3) . . ?
C14 C19 C18 119.4(3) . . ?
C18 C19 C22 119.7(3) . . ?
C28 C23 C9 118.5(3) . . ?
C28 C23 C24 119.9(3) . . ?
C24 C23 C9 121.3(3) . . ?
C27 C28 C23 119.5(3) . . ?
C27 C28 C29 120.1(3) . . ?
C23 C28 C29 120.4(3) . . ?
N2 C1 H1A 126.1 . . ?
N1 C1 N2 107.8(3) . . ?
N1 C1 H1A 126.1 . . ?
C32 C33 C38 123.4(3) . . ?
C34 C33 C38 115.9(3) . . ?
C34 C33 C32 120.8(3) . . ?
C00C C42 H42 119.0 . . ?
C00C C42 C41 122.1(3) . . ?
C41 C42 H42 119.0 . . ?
C32 C37 C46 122.6(3) . . ?
C36 C37 C32 120.5(3) . . ?
C36 C37 C46 116.8(3) . . ?
C46 C47 C52 121.7(3) . . ?
C48 C47 C46 119.0(3) . . ?
C48 C47 C52 119.2(3) . . ?
C39 C40 H40 118.7 . . ?
C39 C40 C41 122.5(3) . . ?
C41 C40 H40 118.7 . . ?
C26 C25 H25 118.6 . . ?
C26 C25 C24 122.9(3) . . ?
C24 C25 H25 118.6 . . ?
C15 C16 H16 118.8 . . ?
C15 C16 C17 122.4(3) . . ?
C17 C16 H16 118.8 . . ?
C42 C41 C44 120.7(3) . . ?
C40 C41 C42 117.5(3) . . ?
C40 C41 C44 121.8(3) . . ?
C33 C32 P2 128.0(2) . . ?
C33 C32 C37 116.2(3) . . ?
C37 C32 P2 115.6(2) . . ?
C27 C26 C31 120.9(3) . . ?
C25 C26 C27 117.8(3) . . ?
C25 C26 C31 121.3(3) . . ?
C23 C24 C30 121.9(3) . . ?
C25 C24 C23 118.0(3) . . ?
C25 C24 C30 120.1(3) . . ?
C12 C11 H11 120.3 . . ?
C12 C11 C10 119.3(3) . . ?
C10 C11 H11 120.3 . . ?
C13 C12 H12 119.1 . . ?
C11 C12 C13 121.8(3) . . ?
C11 C12 H12 119.1 . . ?
C46 C51 C50 119.2(3) . . ?
C46 C51 C54 120.9(3) . . ?
C50 C51 C54 119.9(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.5 . . ?
C48 C49 C50 117.4(3) . . ?
C48 C49 C53 121.4(3) . . ?
C50 C49 C53 121.2(3) . . ?
C24 C30 H30A 109.5 . . ?
C24 C30 H30B 109.5 . . ?
C24 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C47 C46 C37 119.4(3) . . ?
C51 C46 C37 120.6(3) . . ?
C51 C46 C47 119.5(3) . . ?
C33 C34 H34 119.1 . . ?
C35 C34 C33 121.8(3) . . ?
C35 C34 H34 119.1 . . ?
N1 C2 H2 126.2 . . ?
C3 C2 N1 107.6(3) . . ?
C3 C2 H2 126.2 . . ?
C47 C48 H48 118.7 . . ?
C49 C48 C47 122.5(3) . . ?
C49 C48 H48 118.7 . . ?
C37 C36 H36 118.9 . . ?
C37 C36 C35 122.3(3) . . ?
C35 C36 H36 118.9 . . ?
C16 C17 C21 120.9(3) . . ?
C18 C17 C16 117.9(3) . . ?
C18 C17 C21 121.2(3) . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C4 H4A 109.5 . . ?
N2 C4 H4B 109.5 . . ?
N2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C51 C50 H50 118.9 . . ?
C49 C50 C51 122.3(3) . . ?
C49 C50 H50 118.9 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C00C C45 H45A 109.5 . . ?
C00C C45 H45B 109.5 . . ?
C00C C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N2 C3 H3 126.2 . . ?
C2 C3 N2 107.6(3) . . ?
C2 C3 H3 126.2 . . ?
C34 C35 H35 120.8 . . ?
C36 C35 C34 118.3(3) . . ?
C36 C35 H35 120.8 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C51 C54 H54A 109.5 . . ?
C51 C54 H54B 109.5 . . ?
C51 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C19 C18 H18 119.0 . . ?
C17 C18 C19 122.0(3) . . ?
C17 C18 H18 119.0 . . ?
C49 C53 H53A 109.5 . . ?
C49 C53 H53B 109.5 . . ?
C49 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N1 C5 H5 107.9 . . ?
N1 C5 C6 109.1(3) . . ?
N1 C5 C7 110.5(3) . . ?
C6 C5 H5 107.9 . . ?
C7 C5 H5 107.9 . . ?
C7 C5 C6 113.2(3) . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?

_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
;
####################################################################### 
# 
# 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_aj0093
_database_code_depnum_ccdc_archive 'CCDC 1870412'
loop_
_audit_author_name
_audit_author_address
'Debabrata Dhara'
;TIFR
India
;
_audit_update_record             
;
2018-09-30 deposited with the CCDC.	2019-12-23 downloaded from the CCDC.
;
_audit_creation_date             2017-12-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C48 H51 O P2), C11 H21 N2, C11 H20 N2, 2(C7 H8)'
_chemical_formula_sum            'C132 H159 N4 O2 P4'
_chemical_formula_weight         1957.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H68 N2 O P2'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   12.9095(6)
_cell_length_b                   21.2248(12)
_cell_length_c                   23.3462(11)
_cell_angle_alpha                66.943(5)
_cell_angle_beta                 81.227(4)
_cell_angle_gamma                81.959(4)
_cell_volume                     5794.4(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12906
_cell_measurement_temperature    293.12(10)
_cell_measurement_theta_max      27.8420
_cell_measurement_theta_min      2.7520
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.117
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.33767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2110
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -29 -9 0.1552
-11 2 -25 0.0558
7 28 10 0.4051
-1 -29 -18 0.1667
-14 0 15 0.0302
15 1 -15 0.0609
-11 0 -26 0.0598
10 -3 25 0.0108
-5 2 -29 0.0559

_exptl_crystal_size_max          0.602
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.078
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7.0350 -28.5681 -8.5440 0.0677 0.0124 0.9976
-10.6761 2.2012 -24.9326 -0.9836 -0.1779 0.0314
7.4990 28.4930 9.6222 -0.0254 -0.0047 -0.9997
-0.9700 -29.2691 -18.0594 0.0823 -0.4574 0.8855
-14.0122 0.0367 15.0082 -0.1628 0.9136 0.2867
15.0129 0.9648 -15.0070 0.1807 -0.9509 -0.3355
-10.9992 -0.0784 -26.0580 -0.9797 -0.1970 0.1055
9.9987 -2.9281 25.0553 0.9751 0.2060 0.0036
-4.9948 1.9178 -29.0558 -0.8685 -0.5014 -0.0699

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            120222
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.500
_diffrn_reflns_theta_min         2.522
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      293.12(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -43.00  -2.00   1.00  103.67    --    3.30 -38.00-150.00   41
  2  ω    -63.00 -26.00   1.00  103.67    --    3.30 -82.00 150.00   37
  3  ω     -7.00  20.00   1.00  103.67    --    3.30 -82.00 150.00   27
  4  ω     -6.00  20.00   1.00  103.67    --    3.30  57.00  90.00   26
  5  ω     53.00  86.00   1.00  103.67    --   -3.60  57.00 150.00   33
  6  ω    -93.00  27.00   1.00  103.67    --   -3.60 -57.00  60.00  120
  7  ω    -63.00  19.00   1.00  103.67    --   -3.60 -82.00-150.00   82
  8  ω    -60.00 -35.00   1.00  103.67    --   -3.60 -82.00   0.00   25
  9  ω    -16.00  22.00   1.00  103.67    --   -3.60 -38.00 -30.00   38
 10  ω    -37.00  -9.00   1.00  103.67    --   -3.60 -82.00 120.00   28
 11  ω    -59.00 -33.00   1.00  103.67    --   -3.60 -82.00 -60.00   26
 12  ω    -87.00  24.00   1.00  103.67    --   -3.60 -38.00-120.00  111
 13  ω    -92.00 -39.00   1.00  103.67    --   -3.60 -38.00 -30.00   53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa single'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0357392000
_diffrn_orient_matrix_UB_12      -0.0179172000
_diffrn_orient_matrix_UB_13      0.0225632000
_diffrn_orient_matrix_UB_21      -0.0393264000
_diffrn_orient_matrix_UB_22      0.0020274000
_diffrn_orient_matrix_UB_23      0.0241522000
_diffrn_orient_matrix_UB_31      -0.0170618000
_diffrn_orient_matrix_UB_32      -0.0316909000
_diffrn_orient_matrix_UB_33      0.0032476000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16245
_reflns_number_total             23931
_reflns_odcompleteness_completeness 99.75
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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 (Sheldrick, 2015)'
_refine_diff_density_max         1.206
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1325
_refine_ls_number_reflns         23931
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0945
_refine_ls_R_factor_gt           0.0575
_refine_ls_restrained_S_all      1.041
_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)+(0.0613P)²+3.4300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1325
_refine_ls_wR_factor_ref         0.1483
_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.a Ternary CH refined with riding coordinates:
 C9A(H9A), C4A(H4A), C9B(H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C14B(H14B), C1A(H1AA), C29A(H29A), C16B(H16B), C16A(H16A), C15B(H15B),
 C14A(H14A), C31A(H31A), C31B(H31B), C53B(H53B), C55A(H55A), C22A(H22A),
 C53A(H53A), C15A(H15A), C20B(H20B), C29B(H29B), C40A(H40A), C44A(H44A),
 C38B(H38B), C55B(H55B), C20A(H20A), C40B(H40B), C46A(H46A), C38A(H38A),
 C39A(H39A), C22B(H22B), C39B(H39B), C46B(H46B), C44B(H44B), C1B(H1BA),
 C61A(H61A), C62A(H62A), C65A(H65A), C65B(H65B), C63A(H63A), C61B(H61B),
 C64B(H64B), C64A(H64A), C62B(H62B), C63B(H63B)
2.c Idealised Me refined as rotating group:
 C24B(H24D,H24E,H24F), C26A(H26A,H26B,H26C), C35A(H35A,H35B,H35C), C6A(H6AA,
 H6AB,H6AC), C33A(H33A,H33B,H33C), C26B(H26D,H26E,H26F), C57A(H57A,H57B,H57C),
 C35B(H35D,H35E,H35F), C57B(H57D,H57E,H57F), C50B(H50D,H50E,H50F), C59B(H59D,
 H59E,H59F), C48A(H48A,H48B,H48C), C10A(H10A,H10B,H10C), C50A(H50A,H50B,H50C),
 C5A(H5AA,H5AB,H5AC), C34B(H34D,H34E,H34F), C24A(H24A,H24B,H24C), C11A(H11A,
 H11B,H11C), C58A(H58A,H58B,H58C), C59A(H59A,H59B,H59C), C33B(H33D,H33E,H33F),
 C34A(H34A,H34B,H34C), C49A(H49A,H49B,H49C), C8B(H8BA,H8BB,H8BC), C58B(H58D,
 H58E,H58F), C7A(H7AA,H7AB,H7AC), C48B(H48D,H48E,H48F), C8A(H8AA,H8AB,H8AC),
 C25B(H25D,H25E,H25F), C6B(H6BA,H6BB,H6BC), C49B(H49D,H49E,H49F), C7B(H7BA,H7BB,
 H7BC), C25A(H25A,H25B,H25C), C66A(H66A,H66B,H66C), C10B(H10D,H10E,H10F),
 C5B(H5BA,H5BB,H5BC), C11B(H11D,H11E,H11F), C66B(H66D,H66E,H66F)
;
_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
P1A P 0.70163(4) 0.45525(3) 0.77949(3) 0.01879(13) Uani 1 1 d . . . . .
P1B P 0.59256(4) 0.97745(3) 0.77090(3) 0.02243(13) Uani 1 1 d . . . . .
P2A P 0.53735(4) 0.47439(3) 0.77752(3) 0.02296(13) Uani 1 1 d . . . . .
P2B P 0.70326(5) 1.03228(3) 0.69776(3) 0.02613(14) Uani 1 1 d . . . . .
O1A O 0.76176(12) 0.39579(8) 0.76571(7) 0.0266(4) Uani 1 1 d . . . . .
O1B O 0.51611(12) 0.93716(9) 0.76022(8) 0.0330(4) Uani 1 1 d . . . . .
N2A N 0.98119(14) 0.27842(10) 0.75396(9) 0.0244(4) Uani 1 1 d . . . . .
N1A N 0.87804(14) 0.23007(9) 0.72191(9) 0.0231(4) Uani 1 1 d . . . . .
N13B N 0.41369(15) 0.78807(11) 0.72988(10) 0.0319(5) Uani 1 1 d . . . . .
C13A C 0.77083(16) 0.58628(12) 0.74696(10) 0.0221(5) Uani 1 1 d . . . . .
C12A C 0.73939(16) 0.54054(11) 0.72405(10) 0.0203(5) Uani 1 1 d . . . . .
C17A C 0.73723(17) 0.56147(11) 0.65918(10) 0.0219(5) Uani 1 1 d . . . . .
C27A C 0.70750(17) 0.51757(11) 0.62836(10) 0.0218(5) Uani 1 1 d . . . . .
C13B C 0.46294(16) 1.10159(11) 0.75738(10) 0.0213(5) Uani 1 1 d . . . . .
C12B C 0.53296(16) 1.04939(11) 0.79375(10) 0.0211(5) Uani 1 1 d . . . . .
C18B C 0.41020(16) 1.09627(11) 0.70683(11) 0.0233(5) Uani 1 1 d . . . . .
C14B C 0.43427(17) 1.16081(12) 0.77046(11) 0.0242(5) Uani 1 1 d . . . . .
H14B H 0.387329 1.194840 0.746569 0.029 Uiso 1 1 calc R . . . .
C51A C 0.33373(16) 0.43754(12) 0.76266(11) 0.0246(5) Uani 1 1 d . . . . .
N12B N 0.37509(17) 0.76801(14) 0.82852(12) 0.0451(6) Uani 1 1 d . . . . .
C23A C 0.70160(17) 0.60008(12) 0.84822(11) 0.0240(5) Uani 1 1 d . . . . .
C36A C 0.47848(17) 0.39779(12) 0.83495(11) 0.0234(5) Uani 1 1 d . . . . .
C17B C 0.56636(17) 1.05687(12) 0.84537(10) 0.0229(5) Uani 1 1 d . . . . .
C1A C 0.88415(16) 0.28118(11) 0.74027(10) 0.0223(5) Uani 1 1 d . . . . .
H1AA H 0.829309 0.313637 0.743072 0.027 Uiso 1 1 calc R . . . .
C41A C 0.37954(17) 0.38891(12) 0.82077(11) 0.0252(5) Uani 1 1 d . . . . .
C37A C 0.51192(18) 0.35110(12) 0.89240(11) 0.0255(5) Uani 1 1 d . . . . .
C27B C 0.62356(18) 1.00137(12) 0.89586(10) 0.0243(5) Uani 1 1 d . . . . .
C28A C 0.60802(18) 0.52845(12) 0.60763(10) 0.0247(5) Uani 1 1 d . . . . .
C32A C 0.78292(17) 0.46941(11) 0.61546(10) 0.0219(5) Uani 1 1 d . . . . .
C42A C 0.60995(17) 0.35639(12) 0.91596(10) 0.0243(5) Uani 1 1 d . . . . .
C56A C 0.35572(17) 0.42638(12) 0.70681(11) 0.0262(5) Uani 1 1 d . . . . .
C19B C 0.43490(17) 1.13845(12) 0.64405(11) 0.0255(5) Uani 1 1 d . . . . .
C36B C 0.76934(17) 0.96732(12) 0.66719(11) 0.0239(5) Uani 1 1 d . . . . .
C37B C 0.81234(18) 0.90039(12) 0.70281(12) 0.0277(5) Uani 1 1 d . . . . .
C29A C 0.58459(19) 0.48743(12) 0.57796(11) 0.0274(5) Uani 1 1 d . . . . .
H29A H 0.518153 0.494092 0.564665 0.033 Uiso 1 1 calc R . . . .
C16B C 0.53871(18) 1.11803(12) 0.85519(11) 0.0259(5) Uani 1 1 d . . . . .
H16B H 0.564738 1.123750 0.887701 0.031 Uiso 1 1 calc R . . . .
C41B C 0.78476(17) 0.98822(12) 0.60114(11) 0.0267(5) Uani 1 1 d . . . . .
C16A C 0.76618(19) 0.62661(12) 0.61895(11) 0.0294(5) Uani 1 1 d . . . . .
H16A H 0.765330 0.640014 0.576011 0.035 Uiso 1 1 calc R . . . .
C18A C 0.78026(17) 0.57279(12) 0.81406(10) 0.0227(5) Uani 1 1 d . . . . .
C15B C 0.47378(18) 1.17012(12) 0.81789(11) 0.0269(5) Uani 1 1 d . . . . .
H15B H 0.456858 1.210926 0.824576 0.032 Uiso 1 1 calc R . . . .
C24B C 0.51926(18) 1.18729(13) 0.62480(11) 0.0294(5) Uani 1 1 d . . . . .
H24D H 0.503085 1.218101 0.646635 0.044 Uiso 1 1 calc GR . . . .
H24E H 0.522641 1.213227 0.580495 0.044 Uiso 1 1 calc GR . . . .
H24F H 0.585885 1.161712 0.634977 0.044 Uiso 1 1 calc GR . . . .
C23B C 0.32731(17) 1.05377(12) 0.72324(12) 0.0282(5) Uani 1 1 d . . . . .
C14A C 0.79823(18) 0.65146(12) 0.70531(11) 0.0279(5) Uani 1 1 d . . . . .
H14A H 0.818219 0.681717 0.720751 0.034 Uiso 1 1 calc R . . . .
C28B C 0.56463(18) 0.95263(12) 0.94461(11) 0.0269(5) Uani 1 1 d . . . . .
C31A C 0.75621(18) 0.43051(12) 0.58497(10) 0.0259(5) Uani 1 1 d . . . . .
H31A H 0.806956 0.399023 0.576008 0.031 Uiso 1 1 calc R . . . .
C32B C 0.72949(18) 1.00322(13) 0.90006(11) 0.0273(5) Uani 1 1 d . . . . .
C30A C 0.65636(19) 0.43713(12) 0.56748(11) 0.0278(5) Uani 1 1 d . . . . .
C31B C 0.77331(19) 0.95887(13) 0.95396(11) 0.0304(6) Uani 1 1 d . . . . .
H31B H 0.844039 0.960206 0.956684 0.037 Uiso 1 1 calc R . . . .
C43A C 0.61193(18) 0.40685(13) 0.94047(10) 0.0267(5) Uani 1 1 d . . . . .
C3A C 1.04022(18) 0.22309(12) 0.74397(12) 0.0298(5) Uani 1 1 d . . . . .
C56B C 0.65694(18) 1.07957(13) 0.53613(11) 0.0279(5) Uani 1 1 d . . . . .
C51B C 0.75516(18) 1.06104(12) 0.55949(11) 0.0256(5) Uani 1 1 d . . . . .
C53B C 0.7975(2) 1.17811(13) 0.50470(11) 0.0314(6) Uani 1 1 d . . . . .
H53B H 0.844830 1.211118 0.494437 0.038 Uiso 1 1 calc R . . . .
C47A C 0.69715(18) 0.30887(12) 0.91762(10) 0.0274(5) Uani 1 1 d . . . . .
C42B C 0.82447(18) 0.87548(12) 0.77066(12) 0.0282(5) Uani 1 1 d . . . . .
C3B C 0.37769(18) 0.72339(13) 0.75810(11) 0.0268(5) Uani 1 1 d . . . . .
C55A C 0.30302(18) 0.46900(13) 0.65569(12) 0.0290(5) Uani 1 1 d . . . . .
H55A H 0.316901 0.461275 0.618593 0.035 Uiso 1 1 calc R . . . .
C19A C 0.87380(18) 0.54047(13) 0.84002(12) 0.0291(5) Uani 1 1 d . . . . .
C52A C 0.26268(17) 0.49276(12) 0.76568(12) 0.0276(5) Uani 1 1 d . . . . .
C52B C 0.82690(18) 1.11057(13) 0.54212(11) 0.0278(5) Uani 1 1 d . . . . .
C22A C 0.7202(2) 0.59787(13) 0.90596(11) 0.0313(6) Uani 1 1 d . . . . .
H22A H 0.667782 0.616055 0.928621 0.038 Uiso 1 1 calc R . . . .
C53A C 0.21309(17) 0.53456(12) 0.71339(12) 0.0303(6) Uani 1 1 d . . . . .
H53A H 0.166919 0.571628 0.715335 0.036 Uiso 1 1 calc R . . . .
C54A C 0.23025(18) 0.52276(13) 0.65852(12) 0.0301(6) Uani 1 1 d . . . . .
C26A C 0.59850(18) 0.63136(13) 0.82296(12) 0.0291(5) Uani 1 1 d . . . . .
H26A H 0.609782 0.671814 0.785898 0.044 Uiso 1 1 calc GR . . . .
H26B H 0.551804 0.643532 0.853898 0.044 Uiso 1 1 calc GR . . . .
H26C H 0.567880 0.598788 0.812896 0.044 Uiso 1 1 calc GR . . . .
C30B C 0.7156(2) 0.91286(13) 1.00366(11) 0.0312(6) Uani 1 1 d . . . . .
C15A C 0.7960(2) 0.67127(13) 0.64201(12) 0.0339(6) Uani 1 1 d . . . . .
H15A H 0.814457 0.714634 0.614791 0.041 Uiso 1 1 calc R . . . .
C35A C 0.89273(17) 0.46041(12) 0.63344(11) 0.0269(5) Uani 1 1 d . . . . .
H35A H 0.924250 0.503175 0.613126 0.040 Uiso 1 1 calc GR . . . .
H35B H 0.933979 0.425935 0.620661 0.040 Uiso 1 1 calc GR . . . .
H35C H 0.890009 0.446383 0.678010 0.040 Uiso 1 1 calc GR . . . .
C20B C 0.38039(18) 1.13476(13) 0.59866(12) 0.0317(6) Uani 1 1 d . . . . .
H20B H 0.397061 1.162640 0.556953 0.038 Uiso 1 1 calc R . . . .
C29B C 0.61258(19) 0.90868(13) 0.99689(11) 0.0300(5) Uani 1 1 d . . . . .
H29B H 0.574264 0.875369 1.028386 0.036 Uiso 1 1 calc R . . . .
C40A C 0.32038(19) 0.33631(13) 0.86169(12) 0.0333(6) Uani 1 1 d . . . . .
H40A H 0.255640 0.331845 0.851479 0.040 Uiso 1 1 calc R . . . .
C47B C 0.90167(19) 0.90095(12) 0.79007(12) 0.0298(5) Uani 1 1 d . . . . .
C54B C 0.7000(2) 1.19782(13) 0.48220(11) 0.0312(6) Uani 1 1 d . . . . .
C6A C 0.80143(19) 0.23064(13) 0.63166(11) 0.0301(5) Uani 1 1 d . . . . .
H6AA H 0.810784 0.278521 0.608867 0.045 Uiso 1 1 calc GR . . . .
H6AB H 0.741487 0.219190 0.619095 0.045 Uiso 1 1 calc GR . . . .
H6AC H 0.863110 0.203483 0.622952 0.045 Uiso 1 1 calc GR . . . .
C43B C 0.77098(19) 0.82069(13) 0.81528(13) 0.0345(6) Uani 1 1 d . . . . .
C44A C 0.70295(19) 0.41011(13) 0.96405(11) 0.0304(6) Uani 1 1 d . . . . .
H44A H 0.705099 0.444326 0.979262 0.037 Uiso 1 1 calc R . . . .
C38B C 0.85598(19) 0.85568(13) 0.67307(13) 0.0334(6) Uani 1 1 d . . . . .
H38B H 0.879906 0.810983 0.697167 0.040 Uiso 1 1 calc R . . . .
C21B C 0.30188(19) 1.09073(14) 0.61373(13) 0.0340(6) Uani 1 1 d . . . . .
C55B C 0.63211(19) 1.14701(14) 0.49763(11) 0.0320(6) Uani 1 1 d . . . . .
H55B H 0.567478 1.158769 0.481468 0.038 Uiso 1 1 calc R . . . .
C2A C 0.97586(18) 0.19305(12) 0.72388(12) 0.0287(5) Uani 1 1 d . . . . .
C9A C 1.01129(18) 0.32747(12) 0.77849(12) 0.0280(5) Uani 1 1 d . . . . .
H9A H 0.949466 0.359784 0.779327 0.034 Uiso 1 1 calc R . . . .
C4A C 0.78396(18) 0.21604(13) 0.70108(11) 0.0280(5) Uani 1 1 d . . . . .
H4A H 0.773336 0.167184 0.723423 0.034 Uiso 1 1 calc R . . . .
C33A C 0.52753(19) 0.58316(13) 0.61609(12) 0.0324(6) Uani 1 1 d . . . . .
H33A H 0.520144 0.579080 0.658912 0.049 Uiso 1 1 calc GR . . . .
H33B H 0.461174 0.577861 0.605467 0.049 Uiso 1 1 calc GR . . . .
H33C H 0.549731 0.627595 0.589294 0.049 Uiso 1 1 calc GR . . . .
C20A C 0.8890(2) 0.54049(14) 0.89733(12) 0.0363(6) Uani 1 1 d . . . . .
H20A H 0.952030 0.520207 0.913978 0.044 Uiso 1 1 calc R . . . .
C26B C 0.29333(19) 1.01186(13) 0.78991(12) 0.0351(6) Uani 1 1 d . . . . .
H26D H 0.345486 0.974279 0.805833 0.053 Uiso 1 1 calc GR . . . .
H26E H 0.227430 0.994240 0.792628 0.053 Uiso 1 1 calc GR . . . .
H26F H 0.285192 1.040078 0.814202 0.053 Uiso 1 1 calc GR . . . .
C57A C 0.4347(2) 0.36885(13) 0.70259(12) 0.0348(6) Uani 1 1 d . . . . .
H57A H 0.501719 0.375282 0.711557 0.052 Uiso 1 1 calc GR . . . .
H57B H 0.441135 0.368704 0.661126 0.052 Uiso 1 1 calc GR . . . .
H57C H 0.411749 0.325798 0.732372 0.052 Uiso 1 1 calc GR . . . .
C45A C 0.78973(19) 0.36409(14) 0.96545(11) 0.0332(6) Uani 1 1 d . . . . .
C40B C 0.83166(19) 0.94295(14) 0.57307(13) 0.0340(6) Uani 1 1 d . . . . .
H40B H 0.841076 0.957805 0.529638 0.041 Uiso 1 1 calc R . . . .
C46A C 0.78537(19) 0.31339(13) 0.94255(11) 0.0321(6) Uani 1 1 d . . . . .
H46A H 0.843241 0.281539 0.943967 0.039 Uiso 1 1 calc R . . . .
C35B C 0.79493(19) 1.05277(14) 0.84733(12) 0.0357(6) Uani 1 1 d . . . . .
H35D H 0.783487 1.050819 0.808397 0.053 Uiso 1 1 calc GR . . . .
H35E H 0.867970 1.040669 0.853614 0.053 Uiso 1 1 calc GR . . . .
H35F H 0.775183 1.098512 0.846233 0.053 Uiso 1 1 calc GR . . . .
C38A C 0.4509(2) 0.29843(14) 0.93168(12) 0.0356(6) Uani 1 1 d . . . . .
H38A H 0.475411 0.267602 0.968923 0.043 Uiso 1 1 calc R . . . .
C57B C 0.93485(19) 1.09104(15) 0.56386(13) 0.0375(6) Uani 1 1 d . . . . .
H57D H 0.928707 1.072655 0.608793 0.056 Uiso 1 1 calc GR . . . .
H57E H 0.973547 1.130988 0.547956 0.056 Uiso 1 1 calc GR . . . .
H57F H 0.971216 1.057015 0.548715 0.056 Uiso 1 1 calc GR . . . .
C39A C 0.3556(2) 0.29049(14) 0.91722(13) 0.0396(7) Uani 1 1 d . . . . .
H39A H 0.315747 0.255078 0.944220 0.048 Uiso 1 1 calc R . . . .
C50B C 0.9640(2) 0.95741(13) 0.74378(13) 0.0369(6) Uani 1 1 d . . . . .
H50D H 0.996223 0.944377 0.709704 0.055 Uiso 1 1 calc GR . . . .
H50E H 1.017586 0.965375 0.763892 0.055 Uiso 1 1 calc GR . . . .
H50F H 0.918162 0.998680 0.728054 0.055 Uiso 1 1 calc GR . . . .
C22B C 0.27571(18) 1.05174(13) 0.67599(13) 0.0334(6) Uani 1 1 d . . . . .
H22B H 0.221667 1.023100 0.686778 0.040 Uiso 1 1 calc R . . . .
C21A C 0.8139(2) 0.56961(14) 0.93081(12) 0.0376(6) Uani 1 1 d . . . . .
C2B C 0.35346(19) 0.71151(15) 0.81947(12) 0.0356(6) Uani 1 1 d . . . . .
C59B C 0.57916(19) 1.02699(14) 0.55584(13) 0.0373(6) Uani 1 1 d . . . . .
H59D H 0.610124 0.988317 0.545678 0.056 Uiso 1 1 calc GR . . . .
H59E H 0.517705 1.046769 0.534296 0.056 Uiso 1 1 calc GR . . . .
H59F H 0.559700 1.012133 0.600183 0.056 Uiso 1 1 calc GR . . . .
C48A C 0.51878(19) 0.45765(14) 0.94086(12) 0.0344(6) Uani 1 1 d . . . . .
H48A H 0.495871 0.478668 0.899758 0.052 Uiso 1 1 calc GR . . . .
H48B H 0.538228 0.492407 0.952892 0.052 Uiso 1 1 calc GR . . . .
H48C H 0.462637 0.434402 0.970182 0.052 Uiso 1 1 calc GR . . . .
C39B C 0.8645(2) 0.87602(14) 0.60914(13) 0.0381(6) Uani 1 1 d . . . . .
H39B H 0.892021 0.845070 0.590290 0.046 Uiso 1 1 calc R . . . .
C10A C 1.0372(2) 0.28997(15) 0.84532(12) 0.0380(6) Uani 1 1 d . . . . .
H10A H 0.981725 0.261747 0.869451 0.057 Uiso 1 1 calc GR . . . .
H10B H 1.044213 0.322809 0.863087 0.057 Uiso 1 1 calc GR . . . .
H10C H 1.102095 0.261565 0.845815 0.057 Uiso 1 1 calc GR . . . .
C50A C 0.6972(2) 0.25408(14) 0.89186(13) 0.0383(6) Uani 1 1 d . . . . .
H50A H 0.657302 0.217736 0.921378 0.057 Uiso 1 1 calc GR . . . .
H50B H 0.768237 0.236031 0.884632 0.057 Uiso 1 1 calc GR . . . .
H50C H 0.666057 0.273500 0.853131 0.057 Uiso 1 1 calc GR . . . .
C46B C 0.9220(2) 0.87230(14) 0.85190(13) 0.0373(6) Uani 1 1 d . . . . .
H46B H 0.972428 0.890180 0.864357 0.045 Uiso 1 1 calc R . . . .
C5A C 0.68741(18) 0.25768(16) 0.71758(13) 0.0384(7) Uani 1 1 d . . . . .
H5AA H 0.678793 0.247096 0.761866 0.058 Uiso 1 1 calc GR . . . .
H5AB H 0.626419 0.246545 0.705756 0.058 Uiso 1 1 calc GR . . . .
H5AC H 0.695846 0.305793 0.695589 0.058 Uiso 1 1 calc GR . . . .
C34B C 0.7609(2) 0.87148(14) 1.06463(12) 0.0388(6) Uani 1 1 d . . . . .
H34D H 0.835939 0.864488 1.056895 0.058 Uiso 1 1 calc GR . . . .
H34E H 0.731860 0.827770 1.083494 0.058 Uiso 1 1 calc GR . . . .
H34F H 0.743603 0.895826 1.092366 0.058 Uiso 1 1 calc GR . . . .
C24A C 0.95526(19) 0.50600(15) 0.80596(14) 0.0404(7) Uani 1 1 d . . . . .
H24A H 0.927792 0.466970 0.804461 0.061 Uiso 1 1 calc GR . . . .
H24B H 1.017230 0.491105 0.827548 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.972766 0.537893 0.764098 0.061 Uiso 1 1 calc GR . . . .
C11A C 1.09830(19) 0.36917(13) 0.73556(13) 0.0364(6) Uani 1 1 d . . . . .
H11A H 1.163596 0.340708 0.739598 0.055 Uiso 1 1 calc GR . . . .
H11B H 1.104338 0.407325 0.746819 0.055 Uiso 1 1 calc GR . . . .
H11C H 1.082164 0.385939 0.693027 0.055 Uiso 1 1 calc GR . . . .
C58A C 0.1685(2) 0.56511(15) 0.60437(13) 0.0417(7) Uani 1 1 d . . . . .
H58A H 0.189922 0.549551 0.570533 0.062 Uiso 1 1 calc GR . . . .
H58B H 0.181267 0.612542 0.590715 0.062 Uiso 1 1 calc GR . . . .
H58C H 0.094808 0.560271 0.617269 0.062 Uiso 1 1 calc GR . . . .
C44B C 0.7953(2) 0.79346(14) 0.87656(14) 0.0418(7) Uani 1 1 d . . . . .
H44B H 0.759347 0.757122 0.905613 0.050 Uiso 1 1 calc R . . . .
C59A C 0.2401(2) 0.50587(15) 0.82532(13) 0.0383(6) Uani 1 1 d . . . . .
H59A H 0.201745 0.469774 0.856508 0.057 Uiso 1 1 calc GR . . . .
H59B H 0.198989 0.549145 0.817700 0.057 Uiso 1 1 calc GR . . . .
H59C H 0.305204 0.507058 0.839866 0.057 Uiso 1 1 calc GR . . . .
C45B C 0.8702(2) 0.81797(14) 0.89597(13) 0.0413(7) Uani 1 1 d . . . . .
C33B C 0.45023(19) 0.94943(14) 0.94227(13) 0.0369(6) Uani 1 1 d . . . . .
H33D H 0.411706 0.991567 0.942198 0.055 Uiso 1 1 calc GR . . . .
H33E H 0.424339 0.911662 0.978244 0.055 Uiso 1 1 calc GR . . . .
H33F H 0.441323 0.943026 0.904885 0.055 Uiso 1 1 calc GR . . . .
C60A C 0.8012(2) 0.66453(15) 0.44227(14) 0.0435(7) Uani 1 1 d . . . . .
C34A C 0.6263(2) 0.39134(14) 0.53834(13) 0.0388(6) Uani 1 1 d . . . . .
H34A H 0.571215 0.364445 0.565219 0.058 Uiso 1 1 calc GR . . . .
H34B H 0.686409 0.361313 0.532783 0.058 Uiso 1 1 calc GR . . . .
H34C H 0.601946 0.419052 0.498406 0.058 Uiso 1 1 calc GR . . . .
C1B C 0.4114(2) 0.81321(16) 0.77441(17) 0.0466(8) Uani 1 1 d . . . . .
H1BA H 0.432093 0.855870 0.768138 0.056 Uiso 1 1 calc R . . . .
C49A C 0.8880(2) 0.36800(16) 0.99159(13) 0.0455(7) Uani 1 1 d . . . . .
H49A H 0.944527 0.380098 0.958481 0.068 Uiso 1 1 calc GR . . . .
H49B H 0.906813 0.324142 1.023097 0.068 Uiso 1 1 calc GR . . . .
H49C H 0.874808 0.402221 1.009767 0.068 Uiso 1 1 calc GR . . . .
C61A C 0.8663(2) 0.60518(15) 0.46661(13) 0.0468(7) Uani 1 1 d . . . . .
H61A H 0.846130 0.563560 0.469510 0.056 Uiso 1 1 calc R . . . .
C8B C 0.3687(2) 0.67837(14) 0.72425(13) 0.0422(7) Uani 1 1 d . . . . .
H8BA H 0.310065 0.695891 0.699928 0.063 Uiso 1 1 calc GR . . . .
H8BB H 0.358242 0.632648 0.753915 0.063 Uiso 1 1 calc GR . . . .
H8BC H 0.432155 0.677444 0.696998 0.063 Uiso 1 1 calc GR . . . .
C58B C 0.6677(2) 1.27177(14) 0.44431(13) 0.0423(7) Uani 1 1 d . . . . .
H58D H 0.659424 1.298008 0.470403 0.063 Uiso 1 1 calc GR . . . .
H58E H 0.602242 1.274814 0.428265 0.063 Uiso 1 1 calc GR . . . .
H58F H 0.720880 1.289696 0.410094 0.063 Uiso 1 1 calc GR . . . .
C7A C 0.9985(2) 0.13090(14) 0.70790(15) 0.0435(7) Uani 1 1 d . . . . .
H7AA H 0.935513 0.107953 0.716842 0.065 Uiso 1 1 calc GR . . . .
H7AB H 1.051667 0.100372 0.732337 0.065 Uiso 1 1 calc GR . . . .
H7AC H 1.022999 0.144223 0.664193 0.065 Uiso 1 1 calc GR . . . .
C48B C 0.6897(2) 0.79042(14) 0.79643(15) 0.0456(7) Uani 1 1 d . . . . .
H48D H 0.640150 0.826525 0.773989 0.068 Uiso 1 1 calc GR . . . .
H48E H 0.653493 0.758675 0.833180 0.068 Uiso 1 1 calc GR . . . .
H48F H 0.723552 0.766716 0.770071 0.068 Uiso 1 1 calc GR . . . .
C62A C 0.9597(2) 0.60651(16) 0.48648(13) 0.0475(8) Uani 1 1 d . . . . .
H62A H 1.002717 0.565970 0.502305 0.057 Uiso 1 1 calc R . . . .
C8A C 1.1542(2) 0.20382(16) 0.75191(16) 0.0467(7) Uani 1 1 d . . . . .
H8AA H 1.193993 0.241325 0.724518 0.070 Uiso 1 1 calc GR . . . .
H8AB H 1.177087 0.164015 0.741805 0.070 Uiso 1 1 calc GR . . . .
H8AC H 1.165005 0.193712 0.794517 0.070 Uiso 1 1 calc GR . . . .
C65A C 0.8340(2) 0.72551(15) 0.43823(14) 0.0479(7) Uani 1 1 d . . . . .
H65A H 0.792358 0.766425 0.421235 0.058 Uiso 1 1 calc R . . . .
C25B C 0.2467(2) 1.08582(18) 0.56312(15) 0.0508(8) Uani 1 1 d . . . . .
H25D H 0.248404 1.128438 0.527480 0.076 Uiso 1 1 calc GR . . . .
H25E H 0.174897 1.076634 0.578780 0.076 Uiso 1 1 calc GR . . . .
H25F H 0.281691 1.049259 0.550988 0.076 Uiso 1 1 calc GR . . . .
C6B C 0.2486(3) 0.81555(17) 0.89314(14) 0.0523(8) Uani 1 1 d . . . . .
H6BA H 0.245621 0.858945 0.858430 0.078 Uiso 1 1 calc GR . . . .
H6BB H 0.236627 0.823170 0.931620 0.078 Uiso 1 1 calc GR . . . .
H6BC H 0.195570 0.788648 0.892081 0.078 Uiso 1 1 calc GR . . . .
C65B C 1.0954(2) 0.76286(19) 0.66237(16) 0.0541(8) Uani 1 1 d . . . . .
H65B H 1.103141 0.767601 0.620659 0.065 Uiso 1 1 calc R . . . .
C49B C 0.8972(3) 0.78645(18) 0.96253(14) 0.0609(9) Uani 1 1 d . . . . .
H49D H 0.963834 0.800296 0.964521 0.091 Uiso 1 1 calc GR . . . .
H49E H 0.901266 0.737267 0.976675 0.091 Uiso 1 1 calc GR . . . .
H49F H 0.843755 0.801712 0.988808 0.091 Uiso 1 1 calc GR . . . .
C9B C 0.4473(2) 0.82307(16) 0.66299(14) 0.0486(8) Uani 1 1 d . . . . .
H9B H 0.407839 0.806856 0.639519 0.058 Uiso 1 1 calc R . . . .
C63A C 0.9906(2) 0.66666(17) 0.48337(14) 0.0533(8) Uani 1 1 d . . . . .
H63A H 1.053786 0.667234 0.497571 0.064 Uiso 1 1 calc R . . . .
C61B C 1.1110(2) 0.8012(2) 0.74499(19) 0.0604(10) Uani 1 1 d . . . . .
H61B H 1.130044 0.832064 0.760039 0.073 Uiso 1 1 calc R . . . .
C64B C 1.0569(2) 0.70613(18) 0.7080(2) 0.0634(10) Uani 1 1 d . . . . .
H64B H 1.037537 0.672539 0.696425 0.076 Uiso 1 1 calc R . . . .
C60B C 1.1237(2) 0.81501(17) 0.67935(19) 0.0615(10) Uani 1 1 d . . . . .
C64A C 0.9276(2) 0.72624(17) 0.45912(16) 0.0568(9) Uani 1 1 d . . . . .
H64A H 0.948304 0.767511 0.456763 0.068 Uiso 1 1 calc R . . . .
C7B C 0.3119(3) 0.64984(19) 0.87070(14) 0.0598(9) Uani 1 1 d . . . . .
H7BA H 0.360773 0.630310 0.901615 0.090 Uiso 1 1 calc GR . . . .
H7BB H 0.302713 0.616538 0.853925 0.090 Uiso 1 1 calc GR . . . .
H7BC H 0.245472 0.662797 0.889678 0.090 Uiso 1 1 calc GR . . . .
C25A C 0.8321(3) 0.56958(19) 0.99325(14) 0.0604(9) Uani 1 1 d . . . . .
H25A H 0.772210 0.593010 1.008656 0.091 Uiso 1 1 calc GR . . . .
H25B H 0.893672 0.592651 0.988226 0.091 Uiso 1 1 calc GR . . . .
H25C H 0.841880 0.523041 1.022547 0.091 Uiso 1 1 calc GR . . . .
C62B C 1.0705(3) 0.7419(2) 0.78474(19) 0.0740(12) Uani 1 1 d . . . . .
H62B H 1.059997 0.733904 0.827233 0.089 Uiso 1 1 calc R . . . .
C63B C 1.0456(3) 0.6962(2) 0.7673(3) 0.0884(15) Uani 1 1 d . . . . .
H63B H 1.019621 0.655986 0.796864 0.106 Uiso 1 1 calc R . . . .
C66A C 0.6981(3) 0.6626(2) 0.4219(2) 0.0783(12) Uani 1 1 d . . . . .
H66A H 0.709516 0.658771 0.381698 0.117 Uiso 1 1 calc GR . . . .
H66B H 0.654459 0.704061 0.418891 0.117 Uiso 1 1 calc GR . . . .
H66C H 0.663831 0.623717 0.451854 0.117 Uiso 1 1 calc GR . . . .
C4B C 0.3546(3) 0.7780(3) 0.8889(2) 0.1020(19) Uani 1 1 d . . . . .
C10B C 0.4178(4) 0.90001(19) 0.6446(2) 0.0902(15) Uani 1 1 d . . . . .
H10D H 0.343665 0.908078 0.655126 0.135 Uiso 1 1 calc GR . . . .
H10E H 0.435143 0.923161 0.600334 0.135 Uiso 1 1 calc GR . . . .
H10F H 0.456075 0.917259 0.666729 0.135 Uiso 1 1 calc GR . . . .
C5B C 0.4375(3) 0.7907(3) 0.90928(19) 0.1097(19) Uani 1 1 d . . . . .
H5BA H 0.493265 0.755089 0.911251 0.165 Uiso 1 1 calc GR . . . .
H5BB H 0.417913 0.791879 0.950218 0.165 Uiso 1 1 calc GR . . . .
H5BC H 0.461090 0.834224 0.881000 0.165 Uiso 1 1 calc GR . . . .
C11B C 0.5618(3) 0.8039(3) 0.64937(18) 0.131(3) Uani 1 1 d . . . . .
H11D H 0.602031 0.817599 0.673203 0.197 Uiso 1 1 calc GR . . . .
H11E H 0.583124 0.826770 0.605522 0.197 Uiso 1 1 calc GR . . . .
H11F H 0.573534 0.755063 0.660639 0.197 Uiso 1 1 calc GR . . . .
C66B C 1.1507(4) 0.8824(2) 0.6302(2) 0.0964(15) Uani 1 1 d . . . . .
H66D H 1.203621 0.874905 0.599269 0.145 Uiso 1 1 calc GR . . . .
H66E H 1.176957 0.909142 0.648909 0.145 Uiso 1 1 calc GR . . . .
H66F H 1.088926 0.906658 0.610606 0.145 Uiso 1 1 calc GR . . . .
H1A H 0.7347(16) 0.4559(11) 0.8305(9) 0.014(5) Uiso 1 1 d . . . . .
H1B H 0.6352(17) 0.9363(11) 0.8234(10) 0.021(6) 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
P1A P2A 2.1070(8) . ?
P1A O1A 1.5056(16) . ?
P1A C12A 1.846(2) . ?
P1A H1A 1.33(2) . ?
P1B P2B 2.1158(9) . ?
P1B O1B 1.4984(16) . ?
P1B C12B 1.842(2) . ?
P1B H1B 1.34(2) . ?
P2A C36A 1.829(2) . ?
P2B C36B 1.842(2) . ?
N2A C1A 1.327(3) . ?
N2A C3A 1.387(3) . ?
N2A C9A 1.487(3) . ?
N1A C1A 1.328(3) . ?
N1A C2A 1.388(3) . ?
N1A C4A 1.482(3) . ?
N13B C3B 1.383(3) . ?
N13B C1B 1.337(3) . ?
N13B C9B 1.468(4) . ?
C13A C12A 1.406(3) . ?
C13A C18A 1.499(3) . ?
C13A C14A 1.401(3) . ?
C12A C17A 1.405(3) . ?
C17A C27A 1.498(3) . ?
C17A C16A 1.398(3) . ?
C27A C28A 1.399(3) . ?
C27A C32A 1.399(3) . ?
C13B C12B 1.408(3) . ?
C13B C18B 1.497(3) . ?
C13B C14B 1.395(3) . ?
C12B C17B 1.411(3) . ?
C18B C19B 1.400(3) . ?
C18B C23B 1.407(3) . ?
C14B H14B 0.9300 . ?
C14B C15B 1.377(3) . ?
C51A C41A 1.494(3) . ?
C51A C56A 1.395(3) . ?
C51A C52A 1.402(3) . ?
N12B C2B 1.368(4) . ?
N12B C1B 1.316(4) . ?
N12B C4B 1.486(4) . ?
C23A C18A 1.397(3) . ?
C23A C22A 1.387(3) . ?
C23A C26A 1.499(3) . ?
C36A C41A 1.422(3) . ?
C36A C37A 1.408(3) . ?
C17B C27B 1.502(3) . ?
C17B C16B 1.394(3) . ?
C1A H1AA 0.9300 . ?
C41A C40A 1.387(3) . ?
C37A C42A 1.489(3) . ?
C37A C38A 1.391(3) . ?
C27B C28B 1.406(3) . ?
C27B C32B 1.393(3) . ?
C28A C29A 1.392(3) . ?
C28A C33A 1.499(3) . ?
C32A C31A 1.386(3) . ?
C32A C35A 1.505(3) . ?
C42A C43A 1.403(3) . ?
C42A C47A 1.397(3) . ?
C56A C55A 1.391(3) . ?
C56A C57A 1.502(3) . ?
C19B C24B 1.505(3) . ?
C19B C20B 1.390(3) . ?
C36B C37B 1.419(3) . ?
C36B C41B 1.418(3) . ?
C37B C42B 1.487(3) . ?
C37B C38B 1.395(3) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.384(3) . ?
C16B H16B 0.9300 . ?
C16B C15B 1.376(3) . ?
C41B C51B 1.500(3) . ?
C41B C40B 1.389(3) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.379(3) . ?
C18A C19A 1.401(3) . ?
C15B H15B 0.9300 . ?
C24B H24D 0.9600 . ?
C24B H24E 0.9600 . ?
C24B H24F 0.9600 . ?
C23B C26B 1.491(4) . ?
C23B C22B 1.390(3) . ?
C14A H14A 0.9300 . ?
C14A C15A 1.373(3) . ?
C28B C29B 1.386(3) . ?
C28B C33B 1.498(3) . ?
C31A H31A 0.9300 . ?
C31A C30A 1.383(3) . ?
C32B C31B 1.389(3) . ?
C32B C35B 1.501(3) . ?
C30A C34A 1.504(3) . ?
C31B H31B 0.9300 . ?
C31B C30B 1.381(4) . ?
C43A C44A 1.392(3) . ?
C43A C48A 1.500(3) . ?
C3A C2A 1.348(3) . ?
C3A C8A 1.491(3) . ?
C56B C51B 1.401(3) . ?
C56B C55B 1.383(4) . ?
C56B C59B 1.495(3) . ?
C51B C52B 1.397(3) . ?
C53B H53B 0.9300 . ?
C53B C52B 1.389(4) . ?
C53B C54B 1.384(4) . ?
C47A C46A 1.386(3) . ?
C47A C50A 1.504(3) . ?
C42B C47B 1.404(3) . ?
C42B C43B 1.404(3) . ?
C3B C2B 1.348(3) . ?
C3B C8B 1.484(3) . ?
C55A H55A 0.9300 . ?
C55A C54A 1.389(3) . ?
C19A C20A 1.382(3) . ?
C19A C24A 1.503(4) . ?
C52A C53A 1.385(3) . ?
C52A C59A 1.503(3) . ?
C52B C57B 1.504(3) . ?
C22A H22A 0.9300 . ?
C22A C21A 1.377(4) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.379(4) . ?
C54A C58A 1.503(3) . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C30B C29B 1.382(3) . ?
C30B C34B 1.507(3) . ?
C15A H15A 0.9300 . ?
C35A H35A 0.9600 . ?
C35A H35B 0.9600 . ?
C35A H35C 0.9600 . ?
C20B H20B 0.9300 . ?
C20B C21B 1.387(4) . ?
C29B H29B 0.9300 . ?
C40A H40A 0.9300 . ?
C40A C39A 1.379(4) . ?
C47B C50B 1.497(4) . ?
C47B C46B 1.381(4) . ?
C54B C55B 1.388(4) . ?
C54B C58B 1.504(4) . ?
C6A H6AA 0.9600 . ?
C6A H6AB 0.9600 . ?
C6A H6AC 0.9600 . ?
C6A C4A 1.513(3) . ?
C43B C44B 1.385(4) . ?
C43B C48B 1.503(4) . ?
C44A H44A 0.9300 . ?
C44A C45A 1.375(4) . ?
C38B H38B 0.9300 . ?
C38B C39B 1.373(4) . ?
C21B C22B 1.378(4) . ?
C21B C25B 1.513(3) . ?
C55B H55B 0.9300 . ?
C2A C7A 1.486(3) . ?
C9A H9A 0.9800 . ?
C9A C10A 1.514(4) . ?
C9A C11A 1.513(3) . ?
C4A H4A 0.9800 . ?
C4A C5A 1.515(3) . ?
C33A H33A 0.9600 . ?
C33A H33B 0.9600 . ?
C33A H33C 0.9600 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.384(4) . ?
C26B H26D 0.9600 . ?
C26B H26E 0.9600 . ?
C26B H26F 0.9600 . ?
C57A H57A 0.9600 . ?
C57A H57B 0.9600 . ?
C57A H57C 0.9600 . ?
C45A C46A 1.387(4) . ?
C45A C49A 1.514(3) . ?
C40B H40B 0.9300 . ?
C40B C39B 1.382(4) . ?
C46A H46A 0.9300 . ?
C35B H35D 0.9600 . ?
C35B H35E 0.9600 . ?
C35B H35F 0.9600 . ?
C38A H38A 0.9300 . ?
C38A C39A 1.373(3) . ?
C57B H57D 0.9600 . ?
C57B H57E 0.9600 . ?
C57B H57F 0.9600 . ?
C39A H39A 0.9300 . ?
C50B H50D 0.9600 . ?
C50B H50E 0.9600 . ?
C50B H50F 0.9600 . ?
C22B H22B 0.9300 . ?
C21A C25A 1.511(4) . ?
C2B C7B 1.485(4) . ?
C59B H59D 0.9600 . ?
C59B H59E 0.9600 . ?
C59B H59F 0.9600 . ?
C48A H48A 0.9600 . ?
C48A H48B 0.9600 . ?
C48A H48C 0.9600 . ?
C39B H39B 0.9300 . ?
C10A H10A 0.9600 . ?
C10A H10B 0.9600 . ?
C10A H10C 0.9600 . ?
C50A H50A 0.9600 . ?
C50A H50B 0.9600 . ?
C50A H50C 0.9600 . ?
C46B H46B 0.9300 . ?
C46B C45B 1.383(4) . ?
C5A H5AA 0.9600 . ?
C5A H5AB 0.9600 . ?
C5A H5AC 0.9600 . ?
C34B H34D 0.9600 . ?
C34B H34E 0.9600 . ?
C34B H34F 0.9600 . ?
C24A H24A 0.9600 . ?
C24A H24B 0.9600 . ?
C24A H24C 0.9600 . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C58A H58A 0.9600 . ?
C58A H58B 0.9600 . ?
C58A H58C 0.9600 . ?
C44B H44B 0.9300 . ?
C44B C45B 1.368(4) . ?
C59A H59A 0.9600 . ?
C59A H59B 0.9600 . ?
C59A H59C 0.9600 . ?
C45B C49B 1.506(4) . ?
C33B H33D 0.9600 . ?
C33B H33E 0.9600 . ?
C33B H33F 0.9600 . ?
C60A C61A 1.380(4) . ?
C60A C65A 1.382(4) . ?
C60A C66A 1.491(4) . ?
C34A H34A 0.9600 . ?
C34A H34B 0.9600 . ?
C34A H34C 0.9600 . ?
C1B H1BA 0.9300 . ?
C49A H49A 0.9600 . ?
C49A H49B 0.9600 . ?
C49A H49C 0.9600 . ?
C61A H61A 0.9300 . ?
C61A C62A 1.364(4) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C58B H58D 0.9600 . ?
C58B H58E 0.9600 . ?
C58B H58F 0.9600 . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C48B H48D 0.9600 . ?
C48B H48E 0.9600 . ?
C48B H48F 0.9600 . ?
C62A H62A 0.9300 . ?
C62A C63A 1.362(5) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C65A H65A 0.9300 . ?
C65A C64A 1.375(4) . ?
C25B H25D 0.9600 . ?
C25B H25E 0.9600 . ?
C25B H25F 0.9600 . ?
C6B H6BA 0.9600 . ?
C6B H6BB 0.9600 . ?
C6B H6BC 0.9600 . ?
C6B C4B 1.493(5) . ?
C65B H65B 0.9300 . ?
C65B C64B 1.353(5) . ?
C65B C60B 1.420(5) . ?
C49B H49D 0.9600 . ?
C49B H49E 0.9600 . ?
C49B H49F 0.9600 . ?
C9B H9B 0.9800 . ?
C9B C10B 1.524(5) . ?
C9B C11B 1.496(5) . ?
C63A H63A 0.9300 . ?
C63A C64A 1.368(4) . ?
C61B H61B 0.9300 . ?
C61B C60B 1.431(5) . ?
C61B C62B 1.356(6) . ?
C64B H64B 0.9300 . ?
C64B C63B 1.304(6) . ?
C60B C66B 1.489(5) . ?
C64A H64A 0.9300 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C25A H25A 0.9600 . ?
C25A H25B 0.9600 . ?
C25A H25C 0.9600 . ?
C62B H62B 0.9300 . ?
C62B C63B 1.284(6) . ?
C63B H63B 0.9300 . ?
C66A H66A 0.9600 . ?
C66A H66B 0.9600 . ?
C66A H66C 0.9600 . ?
C4B C5B 1.334(5) . ?
C10B H10D 0.9600 . ?
C10B H10E 0.9600 . ?
C10B H10F 0.9600 . ?
C5B H5BA 0.9600 . ?
C5B H5BB 0.9600 . ?
C5B H5BC 0.9600 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C66B H66D 0.9600 . ?
C66B H66E 0.9600 . ?
C66B H66F 0.9600 . ?

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
P2A P1A H1A 113.8(9) . . ?
O1A P1A P2A 121.46(7) . . ?
O1A P1A C12A 114.32(9) . . ?
O1A P1A H1A 107.9(9) . . ?
C12A P1A P2A 98.44(7) . . ?
C12A P1A H1A 98.4(9) . . ?
P2B P1B H1B 113.7(9) . . ?
O1B P1B P2B 121.38(8) . . ?
O1B P1B C12B 115.25(10) . . ?
O1B P1B H1B 106.7(9) . . ?
C12B P1B P2B 97.59(7) . . ?
C12B P1B H1B 100.3(9) . . ?
C36A P2A P1A 107.25(8) . . ?
C36B P2B P1B 103.58(8) . . ?
C1A N2A C3A 108.62(19) . . ?
C1A N2A C9A 121.58(18) . . ?
C3A N2A C9A 129.74(18) . . ?
C1A N1A C2A 108.31(18) . . ?
C1A N1A C4A 126.00(19) . . ?
C2A N1A C4A 125.67(19) . . ?
C3B N13B C9B 126.1(2) . . ?
C1B N13B C3B 107.7(2) . . ?
C1B N13B C9B 126.2(3) . . ?
C12A C13A C18A 126.4(2) . . ?
C14A C13A C12A 119.9(2) . . ?
C14A C13A C18A 113.65(19) . . ?
C13A C12A P1A 119.51(16) . . ?
C17A C12A P1A 121.83(16) . . ?
C17A C12A C13A 118.7(2) . . ?
C12A C17A C27A 124.3(2) . . ?
C16A C17A C12A 119.9(2) . . ?
C16A C17A C27A 115.81(19) . . ?
C28A C27A C17A 120.5(2) . . ?
C28A C27A C32A 119.8(2) . . ?
C32A C27A C17A 119.52(19) . . ?
C12B C13B C18B 123.98(19) . . ?
C14B C13B C12B 119.7(2) . . ?
C14B C13B C18B 116.25(19) . . ?
C13B C12B P1B 121.93(16) . . ?
C13B C12B C17B 118.3(2) . . ?
C17B C12B P1B 119.41(17) . . ?
C19B C18B C13B 120.6(2) . . ?
C19B C18B C23B 119.6(2) . . ?
C23B C18B C13B 119.4(2) . . ?
C13B C14B H14B 119.2 . . ?
C15B C14B C13B 121.6(2) . . ?
C15B C14B H14B 119.2 . . ?
C56A C51A C41A 121.0(2) . . ?
C56A C51A C52A 119.8(2) . . ?
C52A C51A C41A 119.0(2) . . ?
C2B N12B C4B 125.3(3) . . ?
C1B N12B C2B 108.7(2) . . ?
C1B N12B C4B 125.9(3) . . ?
C18A C23A C26A 120.6(2) . . ?
C22A C23A C18A 119.1(2) . . ?
C22A C23A C26A 120.3(2) . . ?
C41A C36A P2A 113.40(17) . . ?
C37A C36A P2A 129.74(16) . . ?
C37A C36A C41A 116.6(2) . . ?
C12B C17B C27B 125.4(2) . . ?
C16B C17B C12B 119.7(2) . . ?
C16B C17B C27B 114.67(19) . . ?
N2A C1A N1A 108.98(19) . . ?
N2A C1A H1AA 125.5 . . ?
N1A C1A H1AA 125.5 . . ?
C36A C41A C51A 121.2(2) . . ?
C40A C41A C51A 117.7(2) . . ?
C40A C41A C36A 121.0(2) . . ?
C36A C37A C42A 123.1(2) . . ?
C38A C37A C36A 120.5(2) . . ?
C38A C37A C42A 116.3(2) . . ?
C28B C27B C17B 118.4(2) . . ?
C32B C27B C17B 121.3(2) . . ?
C32B C27B C28B 119.6(2) . . ?
C27A C28A C33A 121.7(2) . . ?
C29A C28A C27A 118.5(2) . . ?
C29A C28A C33A 119.8(2) . . ?
C27A C32A C35A 120.6(2) . . ?
C31A C32A C27A 119.4(2) . . ?
C31A C32A C35A 120.0(2) . . ?
C43A C42A C37A 119.4(2) . . ?
C47A C42A C37A 120.6(2) . . ?
C47A C42A C43A 119.9(2) . . ?
C51A C56A C57A 120.1(2) . . ?
C55A C56A C51A 119.0(2) . . ?
C55A C56A C57A 121.0(2) . . ?
C18B C19B C24B 121.4(2) . . ?
C20B C19B C18B 119.1(2) . . ?
C20B C19B C24B 119.5(2) . . ?
C37B C36B P2B 126.60(18) . . ?
C41B C36B P2B 116.37(17) . . ?
C41B C36B C37B 116.9(2) . . ?
C36B C37B C42B 124.1(2) . . ?
C38B C37B C36B 119.9(2) . . ?
C38B C37B C42B 115.6(2) . . ?
C28A C29A H29A 118.7 . . ?
C30A C29A C28A 122.6(2) . . ?
C30A C29A H29A 118.7 . . ?
C17B C16B H16B 119.3 . . ?
C15B C16B C17B 121.5(2) . . ?
C15B C16B H16B 119.3 . . ?
C36B C41B C51B 120.7(2) . . ?
C40B C41B C36B 121.2(2) . . ?
C40B C41B C51B 118.0(2) . . ?
C17A C16A H16A 119.5 . . ?
C15A C16A C17A 120.9(2) . . ?
C15A C16A H16A 119.5 . . ?
C23A C18A C13A 120.0(2) . . ?
C23A C18A C19A 119.7(2) . . ?
C19A C18A C13A 119.8(2) . . ?
C14B C15B H15B 120.6 . . ?
C16B C15B C14B 118.9(2) . . ?
C16B C15B H15B 120.6 . . ?
C19B C24B H24D 109.5 . . ?
C19B C24B H24E 109.5 . . ?
C19B C24B H24F 109.5 . . ?
H24D C24B H24E 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C18B C23B C26B 121.4(2) . . ?
C22B C23B C18B 118.9(2) . . ?
C22B C23B C26B 119.7(2) . . ?
C13A C14A H14A 119.6 . . ?
C15A C14A C13A 120.9(2) . . ?
C15A C14A H14A 119.6 . . ?
C27B C28B C33B 121.3(2) . . ?
C29B C28B C27B 119.1(2) . . ?
C29B C28B C33B 119.5(2) . . ?
C32A C31A H31A 119.0 . . ?
C30A C31A C32A 122.0(2) . . ?
C30A C31A H31A 119.0 . . ?
C27B C32B C35B 120.4(2) . . ?
C31B C32B C27B 119.0(2) . . ?
C31B C32B C35B 120.6(2) . . ?
C29A C30A C34A 121.0(2) . . ?
C31A C30A C29A 117.6(2) . . ?
C31A C30A C34A 121.5(2) . . ?
C32B C31B H31B 118.8 . . ?
C30B C31B C32B 122.3(2) . . ?
C30B C31B H31B 118.8 . . ?
C42A C43A C48A 121.3(2) . . ?
C44A C43A C42A 119.0(2) . . ?
C44A C43A C48A 119.7(2) . . ?
N2A C3A C8A 125.3(2) . . ?
C2A C3A N2A 106.9(2) . . ?
C2A C3A C8A 127.8(2) . . ?
C51B C56B C59B 119.4(2) . . ?
C55B C56B C51B 119.2(2) . . ?
C55B C56B C59B 121.3(2) . . ?
C56B C51B C41B 120.5(2) . . ?
C52B C51B C41B 120.1(2) . . ?
C52B C51B C56B 119.4(2) . . ?
C52B C53B H53B 119.0 . . ?
C54B C53B H53B 119.0 . . ?
C54B C53B C52B 122.1(2) . . ?
C42A C47A C50A 121.0(2) . . ?
C46A C47A C42A 119.1(2) . . ?
C46A C47A C50A 119.9(2) . . ?
C47B C42B C37B 119.2(2) . . ?
C43B C42B C37B 121.9(2) . . ?
C43B C42B C47B 118.3(2) . . ?
N13B C3B C8B 124.2(2) . . ?
C2B C3B N13B 107.0(2) . . ?
C2B C3B C8B 128.9(2) . . ?
C56A C55A H55A 119.1 . . ?
C54A C55A C56A 121.8(2) . . ?
C54A C55A H55A 119.1 . . ?
C18A C19A C24A 120.1(2) . . ?
C20A C19A C18A 118.9(2) . . ?
C20A C19A C24A 121.0(2) . . ?
C51A C52A C59A 120.1(2) . . ?
C53A C52A C51A 119.3(2) . . ?
C53A C52A C59A 120.6(2) . . ?
C51B C52B C57B 120.3(2) . . ?
C53B C52B C51B 119.4(2) . . ?
C53B C52B C57B 120.3(2) . . ?
C23A C22A H22A 118.9 . . ?
C21A C22A C23A 122.1(2) . . ?
C21A C22A H22A 118.9 . . ?
C52A C53A H53A 119.1 . . ?
C54A C53A C52A 121.9(2) . . ?
C54A C53A H53A 119.1 . . ?
C55A C54A C58A 121.1(2) . . ?
C53A C54A C55A 118.1(2) . . ?
C53A C54A C58A 120.7(2) . . ?
C23A C26A H26A 109.5 . . ?
C23A C26A H26B 109.5 . . ?
C23A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C31B C30B C29B 117.7(2) . . ?
C31B C30B C34B 121.4(2) . . ?
C29B C30B C34B 120.8(2) . . ?
C16A C15A H15A 120.1 . . ?
C14A C15A C16A 119.7(2) . . ?
C14A C15A H15A 120.1 . . ?
C32A C35A H35A 109.5 . . ?
C32A C35A H35B 109.5 . . ?
C32A C35A H35C 109.5 . . ?
H35A C35A H35B 109.5 . . ?
H35A C35A H35C 109.5 . . ?
H35B C35A H35C 109.5 . . ?
C19B C20B H20B 119.0 . . ?
C21B C20B C19B 121.9(2) . . ?
C21B C20B H20B 119.0 . . ?
C28B C29B H29B 119.0 . . ?
C30B C29B C28B 122.0(2) . . ?
C30B C29B H29B 119.0 . . ?
C41A C40A H40A 119.3 . . ?
C39A C40A C41A 121.3(2) . . ?
C39A C40A H40A 119.3 . . ?
C42B C47B C50B 120.4(2) . . ?
C46B C47B C42B 119.6(2) . . ?
C46B C47B C50B 120.0(2) . . ?
C53B C54B C55B 117.4(2) . . ?
C53B C54B C58B 121.3(2) . . ?
C55B C54B C58B 121.3(2) . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C4A C6A H6AA 109.5 . . ?
C4A C6A H6AB 109.5 . . ?
C4A C6A H6AC 109.5 . . ?
C42B C43B C48B 120.3(2) . . ?
C44B C43B C42B 119.7(2) . . ?
C44B C43B C48B 120.0(2) . . ?
C43A C44A H44A 119.1 . . ?
C45A C44A C43A 121.7(2) . . ?
C45A C44A H44A 119.1 . . ?
C37B C38B H38B 119.2 . . ?
C39B C38B C37B 121.7(2) . . ?
C39B C38B H38B 119.2 . . ?
C20B C21B C25B 120.8(3) . . ?
C22B C21B C20B 118.1(2) . . ?
C22B C21B C25B 121.1(2) . . ?
C56B C55B C54B 122.4(2) . . ?
C56B C55B H55B 118.8 . . ?
C54B C55B H55B 118.8 . . ?
N1A C2A C7A 123.7(2) . . ?
C3A C2A N1A 107.2(2) . . ?
C3A C2A C7A 129.0(2) . . ?
N2A C9A H9A 107.1 . . ?
N2A C9A C10A 110.3(2) . . ?
N2A C9A C11A 111.5(2) . . ?
C10A C9A H9A 107.1 . . ?
C11A C9A H9A 107.1 . . ?
C11A C9A C10A 113.3(2) . . ?
N1A C4A C6A 110.19(18) . . ?
N1A C4A H4A 108.2 . . ?
N1A C4A C5A 110.13(19) . . ?
C6A C4A H4A 108.2 . . ?
C6A C4A C5A 111.8(2) . . ?
C5A C4A H4A 108.2 . . ?
C28A C33A H33A 109.5 . . ?
C28A C33A H33B 109.5 . . ?
C28A C33A H33C 109.5 . . ?
H33A C33A H33B 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
C19A C20A H20A 118.9 . . ?
C19A C20A C21A 122.3(2) . . ?
C21A C20A H20A 118.9 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C56A C57A H57A 109.5 . . ?
C56A C57A H57B 109.5 . . ?
C56A C57A H57C 109.5 . . ?
H57A C57A H57B 109.5 . . ?
H57A C57A H57C 109.5 . . ?
H57B C57A H57C 109.5 . . ?
C44A C45A C46A 118.5(2) . . ?
C44A C45A C49A 121.2(2) . . ?
C46A C45A C49A 120.4(2) . . ?
C41B C40B H40B 119.7 . . ?
C39B C40B C41B 120.5(2) . . ?
C39B C40B H40B 119.7 . . ?
C47A C46A C45A 121.8(2) . . ?
C47A C46A H46A 119.1 . . ?
C45A C46A H46A 119.1 . . ?
C32B C35B H35D 109.5 . . ?
C32B C35B H35E 109.5 . . ?
C32B C35B H35F 109.5 . . ?
H35D C35B H35E 109.5 . . ?
H35D C35B H35F 109.5 . . ?
H35E C35B H35F 109.5 . . ?
C37A C38A H38A 118.9 . . ?
C39A C38A C37A 122.1(2) . . ?
C39A C38A H38A 118.9 . . ?
C52B C57B H57D 109.5 . . ?
C52B C57B H57E 109.5 . . ?
C52B C57B H57F 109.5 . . ?
H57D C57B H57E 109.5 . . ?
H57D C57B H57F 109.5 . . ?
H57E C57B H57F 109.5 . . ?
C40A C39A H39A 120.8 . . ?
C38A C39A C40A 118.4(2) . . ?
C38A C39A H39A 120.8 . . ?
C47B C50B H50D 109.5 . . ?
C47B C50B H50E 109.5 . . ?
C47B C50B H50F 109.5 . . ?
H50D C50B H50E 109.5 . . ?
H50D C50B H50F 109.5 . . ?
H50E C50B H50F 109.5 . . ?
C23B C22B H22B 118.9 . . ?
C21B C22B C23B 122.2(2) . . ?
C21B C22B H22B 118.9 . . ?
C22A C21A C20A 117.8(2) . . ?
C22A C21A C25A 120.5(3) . . ?
C20A C21A C25A 121.6(3) . . ?
N12B C2B C7B 123.5(2) . . ?
C3B C2B N12B 107.5(2) . . ?
C3B C2B C7B 129.0(3) . . ?
C56B C59B H59D 109.5 . . ?
C56B C59B H59E 109.5 . . ?
C56B C59B H59F 109.5 . . ?
H59D C59B H59E 109.5 . . ?
H59D C59B H59F 109.5 . . ?
H59E C59B H59F 109.5 . . ?
C43A C48A H48A 109.5 . . ?
C43A C48A H48B 109.5 . . ?
C43A C48A H48C 109.5 . . ?
H48A C48A H48B 109.5 . . ?
H48A C48A H48C 109.5 . . ?
H48B C48A H48C 109.5 . . ?
C38B C39B C40B 119.3(2) . . ?
C38B C39B H39B 120.3 . . ?
C40B C39B H39B 120.3 . . ?
C9A C10A H10A 109.5 . . ?
C9A C10A H10B 109.5 . . ?
C9A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C47A C50A H50A 109.5 . . ?
C47A C50A H50B 109.5 . . ?
C47A C50A H50C 109.5 . . ?
H50A C50A H50B 109.5 . . ?
H50A C50A H50C 109.5 . . ?
H50B C50A H50C 109.5 . . ?
C47B C46B H46B 118.8 . . ?
C47B C46B C45B 122.4(3) . . ?
C45B C46B H46B 118.8 . . ?
C4A C5A H5AA 109.5 . . ?
C4A C5A H5AB 109.5 . . ?
C4A C5A H5AC 109.5 . . ?
H5AA C5A H5AB 109.5 . . ?
H5AA C5A H5AC 109.5 . . ?
H5AB C5A H5AC 109.5 . . ?
C30B C34B H34D 109.5 . . ?
C30B C34B H34E 109.5 . . ?
C30B C34B H34F 109.5 . . ?
H34D C34B H34E 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C19A C24A H24A 109.5 . . ?
C19A C24A H24B 109.5 . . ?
C19A C24A H24C 109.5 . . ?
H24A C24A H24B 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C9A C11A H11A 109.5 . . ?
C9A C11A H11B 109.5 . . ?
C9A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C54A C58A H58A 109.5 . . ?
C54A C58A H58B 109.5 . . ?
C54A C58A H58C 109.5 . . ?
H58A C58A H58B 109.5 . . ?
H58A C58A H58C 109.5 . . ?
H58B C58A H58C 109.5 . . ?
C43B C44B H44B 118.7 . . ?
C45B C44B C43B 122.5(3) . . ?
C45B C44B H44B 118.7 . . ?
C52A C59A H59A 109.5 . . ?
C52A C59A H59B 109.5 . . ?
C52A C59A H59C 109.5 . . ?
H59A C59A H59B 109.5 . . ?
H59A C59A H59C 109.5 . . ?
H59B C59A H59C 109.5 . . ?
C46B C45B C49B 120.9(3) . . ?
C44B C45B C46B 117.5(3) . . ?
C44B C45B C49B 121.6(3) . . ?
C28B C33B H33D 109.5 . . ?
C28B C33B H33E 109.5 . . ?
C28B C33B H33F 109.5 . . ?
H33D C33B H33E 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C61A C60A C65A 117.8(3) . . ?
C61A C60A C66A 121.0(3) . . ?
C65A C60A C66A 121.2(3) . . ?
C30A C34A H34A 109.5 . . ?
C30A C34A H34B 109.5 . . ?
C30A C34A H34C 109.5 . . ?
H34A C34A H34B 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
N13B C1B H1BA 125.4 . . ?
N12B C1B N13B 109.2(2) . . ?
N12B C1B H1BA 125.4 . . ?
C45A C49A H49A 109.5 . . ?
C45A C49A H49B 109.5 . . ?
C45A C49A H49C 109.5 . . ?
H49A C49A H49B 109.5 . . ?
H49A C49A H49C 109.5 . . ?
H49B C49A H49C 109.5 . . ?
C60A C61A H61A 119.4 . . ?
C62A C61A C60A 121.2(3) . . ?
C62A C61A H61A 119.4 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C54B C58B H58D 109.5 . . ?
C54B C58B H58E 109.5 . . ?
C54B C58B H58F 109.5 . . ?
H58D C58B H58E 109.5 . . ?
H58D C58B H58F 109.5 . . ?
H58E C58B H58F 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C43B C48B H48D 109.5 . . ?
C43B C48B H48E 109.5 . . ?
C43B C48B H48F 109.5 . . ?
H48D C48B H48E 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C61A C62A H62A 119.7 . . ?
C63A C62A C61A 120.6(3) . . ?
C63A C62A H62A 119.7 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C60A C65A H65A 119.7 . . ?
C64A C65A C60A 120.6(3) . . ?
C64A C65A H65A 119.7 . . ?
C21B C25B H25D 109.5 . . ?
C21B C25B H25E 109.5 . . ?
C21B C25B H25F 109.5 . . ?
H25D C25B H25E 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C4B C6B H6BA 109.5 . . ?
C4B C6B H6BB 109.5 . . ?
C4B C6B H6BC 109.5 . . ?
C64B C65B H65B 120.6 . . ?
C64B C65B C60B 118.8(3) . . ?
C60B C65B H65B 120.6 . . ?
C45B C49B H49D 109.5 . . ?
C45B C49B H49E 109.5 . . ?
C45B C49B H49F 109.5 . . ?
H49D C49B H49E 109.5 . . ?
H49D C49B H49F 109.5 . . ?
H49E C49B H49F 109.5 . . ?
N13B C9B H9B 107.9 . . ?
N13B C9B C10B 108.7(3) . . ?
N13B C9B C11B 109.9(2) . . ?
C10B C9B H9B 107.9 . . ?
C11B C9B H9B 107.9 . . ?
C11B C9B C10B 114.5(4) . . ?
C62A C63A H63A 120.3 . . ?
C62A C63A C64A 119.3(3) . . ?
C64A C63A H63A 120.3 . . ?
C60B C61B H61B 120.8 . . ?
C62B C61B H61B 120.8 . . ?
C62B C61B C60B 118.3(3) . . ?
C65B C64B H64B 118.3 . . ?
C63B C64B C65B 123.4(4) . . ?
C63B C64B H64B 118.3 . . ?
C65B C60B C61B 115.6(3) . . ?
C65B C60B C66B 120.2(4) . . ?
C61B C60B C66B 123.7(4) . . ?
C65A C64A H64A 119.8 . . ?
C63A C64A C65A 120.4(3) . . ?
C63A C64A H64A 119.8 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C21A C25A H25A 109.5 . . ?
C21A C25A H25B 109.5 . . ?
C21A C25A H25C 109.5 . . ?
H25A C25A H25B 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C61B C62B H62B 118.0 . . ?
C63B C62B C61B 124.0(4) . . ?
C63B C62B H62B 118.0 . . ?
C64B C63B H63B 120.1 . . ?
C62B C63B C64B 119.9(4) . . ?
C62B C63B H63B 120.1 . . ?
C60A C66A H66A 109.5 . . ?
C60A C66A H66B 109.5 . . ?
C60A C66A H66C 109.5 . . ?
H66A C66A H66B 109.5 . . ?
H66A C66A H66C 109.5 . . ?
H66B C66A H66C 109.5 . . ?
N12B C4B C6B 109.7(3) . . ?
C5B C4B N12B 115.8(3) . . ?
C5B C4B C6B 122.1(4) . . ?
C9B C10B H10D 109.5 . . ?
C9B C10B H10E 109.5 . . ?
C9B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C4B C5B H5BA 109.5 . . ?
C4B C5B H5BB 109.5 . . ?
C4B C5B H5BC 109.5 . . ?
H5BA C5B H5BB 109.5 . . ?
H5BA C5B H5BC 109.5 . . ?
H5BB C5B H5BC 109.5 . . ?
C9B C11B H11D 109.5 . . ?
C9B C11B H11E 109.5 . . ?
C9B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C60B C66B H66D 109.5 . . ?
C60B C66B H66E 109.5 . . ?
C60B C66B H66F 109.5 . . ?
H66D C66B H66E 109.5 . . ?
H66D C66B H66F 109.5 . . ?
H66E C66B H66F 109.5 . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 256.8 50.0 ?
2 -0.028 0.308 0.407 7.3 -0.0 ?
3 -0.096 0.409 0.105 9.9 0.1 ?
4 0.096 0.591 0.895 9.9 0.1 ?
5 0.028 0.692 0.593 7.3 -0.0 ?
6 0.373 0.253 0.463 19.5 0.7 ?
7 0.627 0.747 0.537 19.5 0.7 ?

_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 1.810
_oxdiff_exptl_absorpt_empirical_full_min 0.339
