#------------------------------------------------------------------------------
#$Date: 2024-12-06 18:14:45 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296347 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/30/1573086.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1573086
loop_
_publ_author_name
'Lin, Jieli'
'Liu, Shihua'
'Zheng, Shunlin'
'Grützmacher, Hansjörg'
'Su, Cheng-Yong'
'Li, Zhongshu'
_publ_section_title
;
 Diphosphaenones: beyond the phosphorus analogue of enones.
;
_journal_issue                   47
_journal_name_full               'Chemical science'
_journal_page_first              20030
_journal_page_last               20038
_journal_paper_doi               10.1039/d4sc06462c
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C63 H82 N4 O P2'
_chemical_formula_sum            'C63 H82 N4 O P2'
_chemical_formula_weight         973.26
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-08
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-08 deposited with the CCDC.	2024-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.5100(2)
_cell_length_b                   18.2431(3)
_cell_length_c                   30.1703(7)
_cell_measurement_reflns_used    9011
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.5540
_cell_measurement_theta_min      2.8120
_cell_volume                     5784.7(2)
_computing_cell_refinement       'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_data_collection
'CrysAlisPro system (CCD 43.98a 64-bit (release 24-11-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.98a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  30.00   0.50    2.00    --  -44.22  91.00 -17.00  214
  2  ω   -168.00-108.00   0.50    5.00    --  -97.00 -91.00 128.00  120
  3  ω   -165.00 -89.00   0.50    5.00    --  -97.00 -46.00 -18.00  152
  4  ω    -52.00 -25.00   0.50    5.00    --  -97.00  46.00 130.00   54
  5  ω   -113.00 -85.00   0.50    5.00    --  -97.00 -91.00-130.00   56
  6  ω    -18.00  18.00   0.50    2.00    --  -44.22  19.00 -90.00   72
  7  ω    -41.00  32.00   0.50    2.00    --  -44.22  38.00 -30.00  146
  8  ω    -11.00  16.00   0.50    2.00    --   44.22 -19.00-150.00   54
  9  ω   -112.00 -70.00   0.50    5.00    --  -97.00 125.00   0.00   84
 10  ω   -162.00 -97.00   0.50    5.00    --  -97.00-125.00  90.00  130
 11  ω    -51.00 -26.00   0.50    5.00    --  -97.00 125.00   0.00   50
 12  ω   -129.00 -94.00   0.50    5.00    --  -97.00 -45.00 -90.00   70
 13  ω    -50.00 -25.00   0.50    5.00    --  -97.00  45.00 -90.00   50
 14  ω   -112.00 -75.00   0.50    5.00    --  -97.00 125.00 150.00   74
 15  ω    -67.00 -30.00   0.50    5.00    --  -97.00 125.00 150.00   74
 16  ω   -169.00-143.00   0.50    5.00    --  -97.00 -45.00 -90.00   52
 17  ω     58.00 101.00   0.50    5.00    --  109.09 -77.00  30.00   86
 18  ω     36.00  62.00   0.50    5.00    --  109.09 -61.00 120.00   52
 19  ω     36.00  61.00   0.50    5.00    --  109.09 -61.00  60.00   50
 20  ω     36.00  67.00   0.50    5.00    --  109.09 -61.00 -30.00   62
 21  ω     43.00  68.00   0.50    5.00    --  109.09 -61.00-120.00   50
 22  ω     42.00  67.00   0.50    5.00    --  109.09 -61.00 -60.00   50
 23  ω     37.00  68.00   0.50    5.00    --  109.09 -61.00 -90.00   62
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0464411000
_diffrn_orient_matrix_UB_12      0.0772336000
_diffrn_orient_matrix_UB_13      0.0128845000
_diffrn_orient_matrix_UB_21      0.0693944000
_diffrn_orient_matrix_UB_22      0.0066444000
_diffrn_orient_matrix_UB_23      -0.0448319000
_diffrn_orient_matrix_UB_31      -0.1204476000
_diffrn_orient_matrix_UB_32      0.0335084000
_diffrn_orient_matrix_UB_33      -0.0207811000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0622
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            33798
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.926
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.913
_diffrn_reflns_theta_min         2.831
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.001
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.98a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear reddish red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   reddish
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_description       prism
_exptl_crystal_F_000             2104
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.834
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.067
_refine_ls_abs_structure_details
;
 Flack x determined using 3181 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.022(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         11179
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1005P)²+3.6723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1789
_refine_ls_wR_factor_ref         0.1909
_reflns_Friedel_coverage         0.758
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.893
_reflns_number_gt                8923
_reflns_number_total             11179
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4sc06462c2.cif
_cod_data_source_block           3b
_cod_depositor_comments
'Adding full bibliography for 1573084--1573090.cif.'
_cod_database_code               1573086
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_max   0.924
_shelx_estimated_absorpt_t_min   0.915
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C25-C26 \\sim C25A-C26
 with sigma of 0.02
3. Rigid bond restraints
 C18, C19
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C18 \\sim C19: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02 within 2A
5. Others
 Sof(H26A)=Sof(C25A)=Sof(H25D)=Sof(H25E)=Sof(H25F)=1-FVAR(1)
 Sof(C25)=Sof(H25A)=Sof(H25B)=Sof(H25C)=Sof(H26)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C23(H23), C26(H26A), C26(H26), C35(H35), C38(H38), C47(H47), C50(H50),
 C59(H59), C62(H62)
6.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C18(H18), C19(H19),
 C20(H20), C30(H30), C31(H31), C32(H32), C42(H42), C43(H43), C44(H44), C54(H54),
  C55(H55), C56(H56)
6.d Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,
 H27C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C39(H39A,
 H39B,H39C), C46(H46A,H46B,H46C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C),
 C51(H51A,H51B,H51C), C58(H58A,H58B,H58C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C63(H63A,H63B,H63C), C25A(H25D,H25E,H25F)
;
_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 1.449
_oxdiff_exptl_absorpt_empirical_full_min 0.627
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
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
C1 C 0.5597(5) 0.4556(3) 0.37543(18) 0.0370(11) Uani 1 1 d . . . . .
C2 C 0.6722(5) 0.4895(3) 0.39458(18) 0.0342(11) Uani 1 1 d . . . . .
H2 H 0.713258 0.527446 0.378471 0.041 Uiso 1 1 calc R U . . .
C3 C 0.7222(5) 0.4691(3) 0.43490(17) 0.0321(11) Uani 1 1 d . . . . .
C4 C 0.4902(5) 0.6138(3) 0.26043(19) 0.0379(12) Uani 1 1 d . . . . .
C5 C 0.5242(5) 0.6779(3) 0.23838(19) 0.0384(12) Uani 1 1 d . . . . .
C6 C 0.3812(5) 0.5690(3) 0.24324(18) 0.0371(12) Uani 1 1 d . . . . .
C7 C 0.2571(5) 0.5878(3) 0.2546(2) 0.0469(14) Uani 1 1 d . . . . .
H7 H 0.241889 0.631803 0.270601 0.056 Uiso 1 1 calc R U . . .
C8 C 0.1547(6) 0.5434(4) 0.2430(3) 0.0582(17) Uani 1 1 d . . . . .
H8 H 0.070895 0.557048 0.251348 0.070 Uiso 1 1 calc R U . . .
C9 C 0.1739(6) 0.4800(4) 0.2195(2) 0.0538(16) Uani 1 1 d . . . . .
H9 H 0.103629 0.450100 0.211375 0.065 Uiso 1 1 calc R U . . .
C10 C 0.2972(6) 0.4597(3) 0.2076(2) 0.0479(14) Uani 1 1 d . . . . .
H10 H 0.311405 0.416015 0.191191 0.057 Uiso 1 1 calc R U . . .
C11 C 0.3988(5) 0.5037(3) 0.21973(19) 0.0397(12) Uani 1 1 d . . . . .
H11 H 0.482640 0.489073 0.211909 0.048 Uiso 1 1 calc R U . . .
C12 C 0.8736(5) 0.4424(3) 0.48853(19) 0.0379(12) Uani 1 1 d . . . . .
H12A H 0.926879 0.471800 0.508910 0.045 Uiso 1 1 calc R U . . .
H12B H 0.917635 0.395645 0.481921 0.045 Uiso 1 1 calc R U . . .
C13 C 0.7437(5) 0.4289(3) 0.50781(19) 0.0395(12) Uani 1 1 d . . . . .
H13A H 0.738626 0.379777 0.521639 0.047 Uiso 1 1 calc R U . . .
H13B H 0.722070 0.466498 0.530235 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6165(7) 0.7896(3) 0.2199(2) 0.0494(15) Uani 1 1 d . . . . .
H14A H 0.705554 0.785061 0.209499 0.059 Uiso 1 1 calc R U . . .
H14B H 0.601614 0.840494 0.230006 0.059 Uiso 1 1 calc R U . . .
C15 C 0.5236(7) 0.7686(3) 0.1835(2) 0.0536(15) Uani 1 1 d . . . . .
H15A H 0.445955 0.799286 0.184432 0.064 Uiso 1 1 calc R U . . .
H15B H 0.563058 0.772555 0.153776 0.064 Uiso 1 1 calc R U . . .
C16 C 0.4952(5) 0.6361(3) 0.16147(18) 0.0393(12) Uani 1 1 d . . . . .
C17 C 0.3830(6) 0.6245(4) 0.1362(2) 0.0530(16) Uani 1 1 d . . . . .
C18 C 0.3858(9) 0.5668(5) 0.1052(2) 0.071(2) Uani 1 1 d . U . . .
H18 H 0.312981 0.558305 0.087220 0.085 Uiso 1 1 calc R U . . .
C19 C 0.4905(9) 0.5223(4) 0.0999(2) 0.0694(19) Uani 1 1 d . U . . .
H19 H 0.488123 0.481786 0.080158 0.083 Uiso 1 1 calc R U . . .
C20 C 0.5952(7) 0.5370(3) 0.1231(2) 0.0553(16) Uani 1 1 d . . . . .
H20 H 0.668155 0.507473 0.117984 0.066 Uiso 1 1 calc R U . . .
C21 C 0.6045(5) 0.5922(3) 0.1541(2) 0.0433(13) Uani 1 1 d . . . . .
C22 C 0.8130(9) 0.6515(7) 0.1425(4) 0.114(4) Uani 1 1 d . . . . .
H22A H 0.821412 0.621636 0.115661 0.171 Uiso 1 1 calc R U . . .
H22B H 0.897366 0.659891 0.155391 0.171 Uiso 1 1 calc R U . . .
H22C H 0.773970 0.698634 0.134969 0.171 Uiso 1 1 calc R U . . .
C23 C 0.7289(5) 0.6112(4) 0.1762(3) 0.0539(16) Uani 1 1 d . . . . .
H23 H 0.710235 0.645834 0.201048 0.065 Uiso 1 1 calc R U . . .
C24 C 0.7948(7) 0.5446(5) 0.1957(4) 0.086(3) Uani 1 1 d . . . . .
H24A H 0.744010 0.525190 0.220275 0.129 Uiso 1 1 calc R U . . .
H24B H 0.879189 0.558600 0.206564 0.129 Uiso 1 1 calc R U . . .
H24C H 0.803733 0.506825 0.172762 0.129 Uiso 1 1 calc R U . . .
C25 C 0.1510(19) 0.6292(10) 0.1268(11) 0.052(8) Uani 0.47(8) 1 d D . P A 1
H25A H 0.072997 0.653743 0.136553 0.078 Uiso 0.47(8) 1 calc R U P A 1
H25B H 0.155426 0.580209 0.140018 0.078 Uiso 0.47(8) 1 calc R U P A 1
H25C H 0.150526 0.624828 0.094381 0.078 Uiso 0.47(8) 1 calc R U P A 1
C26 C 0.2688(6) 0.6749(5) 0.1416(3) 0.074(3) Uani 1 1 d D . . . .
H26A H 0.282947 0.699542 0.170783 0.089 Uiso 0.53(8) 1 calc R U P A 2
H26 H 0.260112 0.693678 0.172573 0.089 Uiso 0.47(8) 1 calc R U P A 1
C27 C 0.2780(7) 0.7374(5) 0.1074(3) 0.075(2) Uani 1 1 d . . . . .
H27A H 0.352193 0.767990 0.114155 0.113 Uiso 1 1 calc R U . . .
H27B H 0.200710 0.767349 0.108790 0.113 Uiso 1 1 calc R U . . .
H27C H 0.286973 0.716614 0.077654 0.113 Uiso 1 1 calc R U . . .
C28 C 0.6128(5) 0.7573(3) 0.29991(19) 0.0374(12) Uani 1 1 d . . . . .
C29 C 0.7402(5) 0.7578(3) 0.31528(19) 0.0379(12) Uani 1 1 d . . . . .
C30 C 0.7656(6) 0.7877(3) 0.3561(2) 0.0438(13) Uani 1 1 d . . . . .
H30 H 0.850578 0.789213 0.366806 0.053 Uiso 1 1 calc R U . . .
C31 C 0.6664(6) 0.8160(3) 0.3821(2) 0.0464(14) Uani 1 1 d . . . . .
H31 H 0.684390 0.837675 0.410003 0.056 Uiso 1 1 calc R U . . .
C32 C 0.5433(6) 0.8123(3) 0.3670(2) 0.0495(15) Uani 1 1 d . . . . .
H32 H 0.476777 0.830212 0.385363 0.059 Uiso 1 1 calc R U . . .
C33 C 0.5135(5) 0.7838(3) 0.3264(2) 0.0425(13) Uani 1 1 d . . . . .
C34 C 0.2839(7) 0.7591(5) 0.3468(3) 0.083(3) Uani 1 1 d . . . . .
H34A H 0.313901 0.713347 0.360188 0.125 Uiso 1 1 calc R U . . .
H34B H 0.199170 0.751534 0.334053 0.125 Uiso 1 1 calc R U . . .
H34C H 0.279465 0.797369 0.369593 0.125 Uiso 1 1 calc R U . . .
C35 C 0.3755(5) 0.7827(3) 0.3106(2) 0.0485(14) Uani 1 1 d . . . . .
H35 H 0.369390 0.745798 0.286186 0.058 Uiso 1 1 calc R U . . .
C36 C 0.3369(6) 0.8576(4) 0.2912(3) 0.065(2) Uani 1 1 d . . . . .
H36A H 0.348814 0.895771 0.313616 0.097 Uiso 1 1 calc R U . . .
H36B H 0.247263 0.856084 0.282211 0.097 Uiso 1 1 calc R U . . .
H36C H 0.389958 0.868481 0.265285 0.097 Uiso 1 1 calc R U . . .
C37 C 0.9199(6) 0.6670(3) 0.3154(2) 0.0550(16) Uani 1 1 d . . . . .
H37A H 0.953855 0.690151 0.342274 0.083 Uiso 1 1 calc R U . . .
H37B H 0.990233 0.647202 0.297793 0.083 Uiso 1 1 calc R U . . .
H37C H 0.862109 0.627180 0.323773 0.083 Uiso 1 1 calc R U . . .
C38 C 0.8473(5) 0.7241(3) 0.2881(2) 0.0433(13) Uani 1 1 d . . . . .
H38 H 0.808662 0.698737 0.261966 0.052 Uiso 1 1 calc R U . . .
C39 C 0.9379(6) 0.7831(4) 0.2709(2) 0.0548(16) Uani 1 1 d . . . . .
H39A H 0.890196 0.818752 0.253186 0.082 Uiso 1 1 calc R U . . .
H39B H 1.003615 0.760236 0.252407 0.082 Uiso 1 1 calc R U . . .
H39C H 0.978157 0.808024 0.295995 0.082 Uiso 1 1 calc R U . . .
C40 C 0.5266(5) 0.4435(3) 0.47811(18) 0.0358(11) Uani 1 1 d . . . . .
C41 C 0.4502(5) 0.3810(3) 0.48323(18) 0.0395(12) Uani 1 1 d . . . . .
C42 C 0.3210(6) 0.3905(4) 0.4927(2) 0.0538(16) Uani 1 1 d . . . . .
H42 H 0.268391 0.348666 0.496667 0.065 Uiso 1 1 calc R U . . .
C43 C 0.2689(6) 0.4592(4) 0.4964(3) 0.0606(18) Uani 1 1 d . . . . .
H43 H 0.180176 0.464458 0.501635 0.073 Uiso 1 1 calc R U . . .
C44 C 0.3451(6) 0.5211(4) 0.4927(2) 0.0582(17) Uani 1 1 d . . . . .
H44 H 0.308466 0.568310 0.496180 0.070 Uiso 1 1 calc R U . . .
C45 C 0.4758(5) 0.5145(3) 0.48369(19) 0.0415(12) Uani 1 1 d . . . . .
C46 C 0.5034(7) 0.6382(3) 0.4471(3) 0.0622(18) Uani 1 1 d . . . . .
H46A H 0.494988 0.612328 0.418750 0.093 Uiso 1 1 calc R U . . .
H46B H 0.563325 0.678973 0.443708 0.093 Uiso 1 1 calc R U . . .
H46C H 0.420216 0.657195 0.456154 0.093 Uiso 1 1 calc R U . . .
C47 C 0.5533(6) 0.5848(3) 0.4826(2) 0.0483(14) Uani 1 1 d . . . . .
H47 H 0.642457 0.571402 0.474291 0.058 Uiso 1 1 calc R U . . .
C48 C 0.5579(8) 0.6203(4) 0.5280(2) 0.0664(19) Uani 1 1 d . . . . .
H48A H 0.472416 0.636685 0.536338 0.100 Uiso 1 1 calc R U . . .
H48B H 0.615523 0.662552 0.527188 0.100 Uiso 1 1 calc R U . . .
H48C H 0.588823 0.584677 0.549765 0.100 Uiso 1 1 calc R U . . .
C49 C 0.4181(8) 0.2578(4) 0.4482(2) 0.0616(18) Uani 1 1 d . . . . .
H49A H 0.339988 0.245269 0.464265 0.092 Uiso 1 1 calc R U . . .
H49B H 0.463104 0.212781 0.440010 0.092 Uiso 1 1 calc R U . . .
H49C H 0.396332 0.285329 0.421351 0.092 Uiso 1 1 calc R U . . .
C50 C 0.5031(6) 0.3045(3) 0.4777(2) 0.0448(14) Uani 1 1 d . . . . .
H50 H 0.588021 0.308735 0.462974 0.054 Uiso 1 1 calc R U . . .
C51 C 0.5223(6) 0.2668(3) 0.5219(2) 0.0506(15) Uani 1 1 d . . . . .
H51A H 0.577088 0.297123 0.540715 0.076 Uiso 1 1 calc R U . . .
H51B H 0.562521 0.219023 0.517100 0.076 Uiso 1 1 calc R U . . .
H51C H 0.439726 0.259961 0.536362 0.076 Uiso 1 1 calc R U . . .
C52 C 0.9478(5) 0.5130(3) 0.42194(19) 0.0364(11) Uani 1 1 d . . . . .
C53 C 0.9934(5) 0.5811(3) 0.43544(19) 0.0398(12) Uani 1 1 d . . . . .
C54 C 1.1026(6) 0.6090(3) 0.4129(2) 0.0491(15) Uani 1 1 d . . . . .
H54 H 1.138167 0.654701 0.421561 0.059 Uiso 1 1 calc R U . . .
C55 C 1.1563(6) 0.5703(4) 0.3787(2) 0.0551(16) Uani 1 1 d . . . . .
H55 H 1.228551 0.589693 0.363880 0.066 Uiso 1 1 calc R U . . .
C56 C 1.1078(6) 0.5044(4) 0.3656(2) 0.0555(16) Uani 1 1 d . . . . .
H56 H 1.145926 0.479019 0.341583 0.067 Uiso 1 1 calc R U . . .
C57 C 1.0019(6) 0.4736(3) 0.3873(2) 0.0469(14) Uani 1 1 d . . . . .
C58 C 0.9035(8) 0.4001(4) 0.3255(3) 0.071(2) Uani 1 1 d . . . . .
H58A H 0.836391 0.437187 0.323328 0.107 Uiso 1 1 calc R U . . .
H58B H 0.868347 0.351867 0.318028 0.107 Uiso 1 1 calc R U . . .
H58C H 0.972195 0.412133 0.304726 0.107 Uiso 1 1 calc R U . . .
C59 C 0.9556(7) 0.3986(3) 0.3723(2) 0.0579(17) Uani 1 1 d . . . . .
H59 H 0.884962 0.383403 0.392548 0.069 Uiso 1 1 calc R U . . .
C60 C 1.0630(9) 0.3425(4) 0.3771(3) 0.078(2) Uani 1 1 d . . . . .
H60A H 1.128844 0.352420 0.354858 0.117 Uiso 1 1 calc R U . . .
H60B H 1.028934 0.293029 0.372538 0.117 Uiso 1 1 calc R U . . .
H60C H 1.099981 0.346040 0.406796 0.117 Uiso 1 1 calc R U . . .
C61 C 0.8616(7) 0.6912(3) 0.4531(2) 0.0544(16) Uani 1 1 d . . . . .
H61A H 0.921714 0.723860 0.438061 0.082 Uiso 1 1 calc R U . . .
H61B H 0.819623 0.717878 0.477249 0.082 Uiso 1 1 calc R U . . .
H61C H 0.797569 0.674087 0.431934 0.082 Uiso 1 1 calc R U . . .
C62 C 0.9334(6) 0.6254(3) 0.47215(19) 0.0433(13) Uani 1 1 d . . . . .
H62 H 0.869359 0.593286 0.487101 0.052 Uiso 1 1 calc R U . . .
C63 C 1.0283(7) 0.6494(4) 0.5071(2) 0.0533(15) Uani 1 1 d . . . . .
H63A H 1.068942 0.606083 0.520127 0.080 Uiso 1 1 calc R U . . .
H63B H 0.984100 0.676937 0.530350 0.080 Uiso 1 1 calc R U . . .
H63C H 1.093289 0.680591 0.493446 0.080 Uiso 1 1 calc R U . . .
N1 N 0.6599(4) 0.4340(2) 0.46935(14) 0.0312(9) Uani 1 1 d . . . . .
N2 N 0.8454(4) 0.4825(2) 0.44828(14) 0.0339(9) Uani 1 1 d . . . . .
N3 N 0.4953(4) 0.6916(2) 0.19492(16) 0.0413(10) Uani 1 1 d . . . . .
N4 N 0.5892(5) 0.7366(2) 0.25549(16) 0.0405(11) Uani 1 1 d . . . . .
O1 O 0.5092(4) 0.40051(19) 0.39010(13) 0.0420(9) Uani 1 1 d . . . . .
P1 P 0.57051(13) 0.58450(7) 0.30853(5) 0.0388(3) Uani 1 1 d . . . . .
P2 P 0.47883(14) 0.48770(8) 0.32409(5) 0.0411(3) Uani 1 1 d . . . . .
C25A C 0.135(2) 0.643(3) 0.145(2) 0.147(19) Uani 0.53(8) 1 d D . P A 2
H25D H 0.075137 0.680889 0.154465 0.221 Uiso 0.53(8) 1 calc R U P A 2
H25E H 0.134597 0.602818 0.166954 0.221 Uiso 0.53(8) 1 calc R U P A 2
H25F H 0.108656 0.623328 0.116179 0.221 Uiso 0.53(8) 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C2 C1 P2 124.6(4) . . ?
O1 C1 C2 124.0(5) . . ?
O1 C1 P2 111.3(4) . . ?
C1 C2 H2 118.4 . . ?
C3 C2 C1 123.2(5) . . ?
C3 C2 H2 118.4 . . ?
C2 C3 N1 127.4(5) . . ?
C2 C3 N2 124.7(5) . . ?
N2 C3 N1 107.8(4) . . ?
C5 C4 C6 119.3(5) . . ?
C5 C4 P1 121.7(4) . . ?
C6 C4 P1 119.0(4) . . ?
N3 C5 C4 123.7(5) . . ?
N3 C5 N4 109.2(5) . . ?
N4 C5 C4 127.2(5) . . ?
C7 C6 C4 119.7(5) . . ?
C7 C6 C11 117.3(5) . . ?
C11 C6 C4 122.6(5) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.2(6) . . ?
C8 C7 H7 119.4 . . ?
C7 C8 H8 119.7 . . ?
C9 C8 C7 120.5(6) . . ?
C9 C8 H8 119.7 . . ?
C8 C9 H9 120.2 . . ?
C8 C9 C10 119.6(6) . . ?
C10 C9 H9 120.2 . . ?
C9 C10 H10 120.2 . . ?
C11 C10 C9 119.7(6) . . ?
C11 C10 H10 120.2 . . ?
C6 C11 H11 119.2 . . ?
C10 C11 C6 121.7(5) . . ?
C10 C11 H11 119.2 . . ?
H12A C12 H12B 109.1 . . ?
C13 C12 H12A 111.2 . . ?
C13 C12 H12B 111.2 . . ?
N2 C12 H12A 111.2 . . ?
N2 C12 H12B 111.2 . . ?
N2 C12 C13 102.8(4) . . ?
C12 C13 H13A 111.1 . . ?
C12 C13 H13B 111.1 . . ?
H13A C13 H13B 109.1 . . ?
N1 C13 C12 103.3(4) . . ?
N1 C13 H13A 111.1 . . ?
N1 C13 H13B 111.1 . . ?
H14A C14 H14B 109.0 . . ?
C15 C14 H14A 111.0 . . ?
C15 C14 H14B 111.0 . . ?
N4 C14 H14A 111.0 . . ?
N4 C14 H14B 111.0 . . ?
N4 C14 C15 103.7(5) . . ?
C14 C15 H15A 111.5 . . ?
C14 C15 H15B 111.5 . . ?
H15A C15 H15B 109.3 . . ?
N3 C15 C14 101.6(5) . . ?
N3 C15 H15A 111.5 . . ?
N3 C15 H15B 111.5 . . ?
C17 C16 N3 119.0(5) . . ?
C21 C16 C17 120.3(6) . . ?
C21 C16 N3 120.7(5) . . ?
C16 C17 C26 120.6(7) . . ?
C18 C17 C16 116.7(6) . . ?
C18 C17 C26 122.6(7) . . ?
C17 C18 H18 118.9 . . ?
C19 C18 C17 122.2(7) . . ?
C19 C18 H18 118.9 . . ?
C18 C19 H19 120.6 . . ?
C20 C19 C18 118.8(7) . . ?
C20 C19 H19 120.6 . . ?
C19 C20 H20 117.9 . . ?
C19 C20 C21 124.2(7) . . ?
C21 C20 H20 117.9 . . ?
C16 C21 C23 120.2(5) . . ?
C20 C21 C16 117.5(6) . . ?
C20 C21 C23 122.0(6) . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
C21 C23 C22 108.4(7) . . ?
C21 C23 H23 107.8 . . ?
C21 C23 C24 112.6(5) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 C22 112.2(7) . . ?
C24 C23 H23 107.8 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C17 C26 C25 105.8(11) . . ?
C17 C26 H26A 104.4 . . ?
C17 C26 H26 112.2 . . ?
C17 C26 C27 109.1(6) . . ?
C17 C26 C25A 120(3) . . ?
C25 C26 H26 112.2 . . ?
C27 C26 C25 104.7(11) . . ?
C27 C26 H26A 104.4 . . ?
C27 C26 H26 112.2 . . ?
C25A C26 H26A 104.4 . . ?
C25A C26 C27 112.9(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C33 C28 C29 121.0(5) . . ?
C33 C28 N4 120.2(5) . . ?
N4 C28 C29 118.5(5) . . ?
C28 C29 C38 121.3(5) . . ?
C30 C29 C28 118.6(5) . . ?
C30 C29 C38 120.0(5) . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.2(6) . . ?
C31 C30 H30 119.9 . . ?
C30 C31 H31 120.1 . . ?
C32 C31 C30 119.9(6) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 119.0 . . ?
C33 C32 C31 122.1(6) . . ?
C33 C32 H32 119.0 . . ?
C28 C33 C35 121.7(6) . . ?
C32 C33 C28 118.2(5) . . ?
C32 C33 C35 120.1(5) . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
C33 C35 H35 107.4 . . ?
C33 C35 C36 110.9(5) . . ?
C34 C35 C33 112.4(6) . . ?
C34 C35 H35 107.4 . . ?
C34 C35 C36 111.0(6) . . ?
C36 C35 H35 107.4 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
C29 C38 C37 110.6(5) . . ?
C29 C38 H38 108.2 . . ?
C29 C38 C39 111.1(5) . . ?
C37 C38 H38 108.2 . . ?
C39 C38 C37 110.5(5) . . ?
C39 C38 H38 108.2 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 C45 121.1(5) . . ?
C41 C40 N1 118.7(5) . . ?
C45 C40 N1 120.1(5) . . ?
C40 C41 C50 121.9(5) . . ?
C42 C41 C40 118.5(6) . . ?
C42 C41 C50 119.6(5) . . ?
C41 C42 H42 119.4 . . ?
C43 C42 C41 121.2(6) . . ?
C43 C42 H42 119.4 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.3(6) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.7(6) . . ?
C45 C44 H44 119.7 . . ?
C40 C45 C47 124.7(5) . . ?
C44 C45 C40 118.1(6) . . ?
C44 C45 C47 117.1(6) . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C47 C46 H46A 109.5 . . ?
C47 C46 H46B 109.5 . . ?
C47 C46 H46C 109.5 . . ?
C45 C47 C46 111.5(5) . . ?
C45 C47 H47 107.5 . . ?
C46 C47 H47 107.5 . . ?
C48 C47 C45 110.9(6) . . ?
C48 C47 C46 111.7(5) . . ?
C48 C47 H47 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
C50 C49 H49C 109.5 . . ?
C41 C50 C49 111.4(5) . . ?
C41 C50 H50 107.9 . . ?
C41 C50 C51 111.8(5) . . ?
C49 C50 H50 107.9 . . ?
C51 C50 C49 109.8(5) . . ?
C51 C50 H50 107.9 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C53 C52 N2 116.0(5) . . ?
C57 C52 C53 122.7(5) . . ?
C57 C52 N2 121.1(5) . . ?
C52 C53 C54 117.1(5) . . ?
C52 C53 C62 123.3(5) . . ?
C54 C53 C62 119.6(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 C53 120.3(6) . . ?
C55 C54 H54 119.8 . . ?
C54 C55 H55 119.4 . . ?
C56 C55 C54 121.2(6) . . ?
C56 C55 H55 119.4 . . ?
C55 C56 H56 119.6 . . ?
C55 C56 C57 120.9(6) . . ?
C57 C56 H56 119.6 . . ?
C52 C57 C56 117.7(6) . . ?
C52 C57 C59 123.9(5) . . ?
C56 C57 C59 118.3(6) . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C59 C58 H58A 109.5 . . ?
C59 C58 H58B 109.5 . . ?
C59 C58 H58C 109.5 . . ?
C57 C59 H59 107.8 . . ?
C57 C59 C60 109.8(6) . . ?
C58 C59 C57 112.1(6) . . ?
C58 C59 H59 107.8 . . ?
C58 C59 C60 111.4(6) . . ?
C60 C59 H59 107.8 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
C53 C62 C61 110.6(5) . . ?
C53 C62 H62 107.3 . . ?
C53 C62 C63 112.9(5) . . ?
C61 C62 H62 107.3 . . ?
C63 C62 C61 111.1(5) . . ?
C63 C62 H62 107.3 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C3 N1 C13 109.9(4) . . ?
C3 N1 C40 122.9(4) . . ?
C40 N1 C13 116.7(4) . . ?
C3 N2 C12 110.3(4) . . ?
C3 N2 C52 127.3(4) . . ?
C52 N2 C12 120.2(4) . . ?
C5 N3 C15 110.7(5) . . ?
C5 N3 C16 123.2(4) . . ?
C16 N3 C15 120.6(5) . . ?
C5 N4 C14 109.6(5) . . ?
C5 N4 C28 130.7(5) . . ?
C28 N4 C14 118.8(5) . . ?
C4 P1 P2 102.91(19) . . ?
C1 P2 P1 104.18(18) . . ?
C26 C25A H25D 109.5 . . ?
C26 C25A H25E 109.5 . . ?
C26 C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
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
C1 C2 1.454(7) . ?
C1 O1 1.220(6) . ?
C1 P2 1.861(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.376(7) . ?
C3 N1 1.385(7) . ?
C3 N2 1.379(7) . ?
C4 C5 1.391(7) . ?
C4 C6 1.500(7) . ?
C4 P1 1.762(6) . ?
C5 N3 1.369(8) . ?
C5 N4 1.371(7) . ?
C6 C7 1.393(8) . ?
C6 C11 1.399(8) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.370(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(9) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(8) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.504(8) . ?
C12 N2 1.449(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 N1 1.460(7) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.519(9) . ?
C14 N4 1.475(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 N3 1.477(7) . ?
C16 C17 1.419(8) . ?
C16 C21 1.418(8) . ?
C16 N3 1.429(7) . ?
C17 C18 1.411(11) . ?
C17 C26 1.520(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(12) . ?
C19 H19 0.9500 . ?
C19 C20 1.330(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.378(9) . ?
C21 C23 1.509(8) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 C23 1.535(11) . ?
C23 H23 1.0000 . ?
C23 C24 1.517(10) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.559(17) . ?
C26 H26A 1.0000 . ?
C26 H26 1.0000 . ?
C26 C27 1.539(11) . ?
C26 C25A 1.532(19) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.418(8) . ?
C28 C33 1.400(8) . ?
C28 N4 1.414(7) . ?
C29 C30 1.373(9) . ?
C29 C38 1.522(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.402(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.373(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.368(9) . ?
C33 C35 1.527(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 C35 1.518(10) . ?
C35 H35 1.0000 . ?
C35 C36 1.541(9) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.533(8) . ?
C38 H38 1.0000 . ?
C38 C39 1.527(9) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 C41 1.404(8) . ?
C40 C45 1.410(8) . ?
C40 N1 1.437(7) . ?
C41 C42 1.399(8) . ?
C41 C50 1.510(8) . ?
C42 H42 0.9500 . ?
C42 C43 1.372(10) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(10) . ?
C44 H44 0.9500 . ?
C44 C45 1.406(8) . ?
C45 C47 1.521(8) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 C47 1.539(9) . ?
C47 H47 1.0000 . ?
C47 C48 1.516(10) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 C50 1.522(9) . ?
C50 H50 1.0000 . ?
C50 C51 1.513(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 C53 1.392(8) . ?
C52 C57 1.390(8) . ?
C52 N2 1.449(6) . ?
C53 C54 1.429(8) . ?
C53 C62 1.509(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.371(10) . ?
C55 H55 0.9500 . ?
C55 C56 1.363(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.408(9) . ?
C57 C59 1.521(9) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 C59 1.517(11) . ?
C59 H59 1.0000 . ?
C59 C60 1.530(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 C62 1.529(8) . ?
C62 H62 1.0000 . ?
C62 C63 1.516(8) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
P1 P2 2.0657(19) . ?
C25A H25D 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 C3 N1 -22.2(8) . . . . ?
C1 C2 C3 N2 159.5(5) . . . . ?
C2 C1 P2 P1 -7.1(5) . . . . ?
C2 C3 N1 C13 -174.5(5) . . . . ?
C2 C3 N1 C40 -30.9(8) . . . . ?
C2 C3 N2 C12 -169.3(5) . . . . ?
C2 C3 N2 C52 -6.5(8) . . . . ?
C4 C5 N3 C15 169.9(5) . . . . ?
C4 C5 N3 C16 -36.4(8) . . . . ?
C4 C5 N4 C14 174.4(6) . . . . ?
C4 C5 N4 C28 -16.9(9) . . . . ?
C4 C6 C7 C8 -173.5(6) . . . . ?
C4 C6 C11 C10 174.2(5) . . . . ?
C5 C4 C6 C7 -83.1(7) . . . . ?
C5 C4 C6 C11 103.8(6) . . . . ?
C5 C4 P1 P2 -179.1(4) . . . . ?
C6 C4 C5 N3 -22.2(8) . . . . ?
C6 C4 C5 N4 157.3(5) . . . . ?
C6 C4 P1 P2 1.7(5) . . . . ?
C6 C7 C8 C9 -0.7(11) . . . . ?
C7 C6 C11 C10 0.9(8) . . . . ?
C7 C8 C9 C10 0.6(11) . . . . ?
C8 C9 C10 C11 0.2(10) . . . . ?
C9 C10 C11 C6 -1.0(9) . . . . ?
C11 C6 C7 C8 -0.1(9) . . . . ?
C12 C13 N1 C3 -17.5(5) . . . . ?
C12 C13 N1 C40 -163.5(4) . . . . ?
C13 C12 N2 C3 -22.4(6) . . . . ?
C13 C12 N2 C52 173.4(5) . . . . ?
C14 C15 N3 C5 20.3(7) . . . . ?
C14 C15 N3 C16 -134.2(5) . . . . ?
C15 C14 N4 C5 18.4(6) . . . . ?
C15 C14 N4 C28 -151.9(5) . . . . ?
C16 C17 C18 C19 1.5(10) . . . . ?
C16 C17 C26 C25 -155.7(13) . . . . ?
C16 C17 C26 C27 92.1(8) . . . . ?
C16 C17 C26 C25A -135(3) . . . . ?
C16 C21 C23 C22 -100.0(8) . . . . ?
C16 C21 C23 C24 135.4(7) . . . . ?
C17 C16 C21 C20 -2.6(8) . . . . ?
C17 C16 C21 C23 171.5(5) . . . . ?
C17 C16 N3 C5 123.6(6) . . . . ?
C17 C16 N3 C15 -85.2(7) . . . . ?
C17 C18 C19 C20 -4.1(11) . . . . ?
C18 C17 C26 C25 27.2(15) . . . . ?
C18 C17 C26 C27 -85.0(8) . . . . ?
C18 C17 C26 C25A 48(3) . . . . ?
C18 C19 C20 C21 3.4(11) . . . . ?
C19 C20 C21 C16 -0.1(9) . . . . ?
C19 C20 C21 C23 -174.0(7) . . . . ?
C20 C21 C23 C22 73.8(9) . . . . ?
C20 C21 C23 C24 -50.9(9) . . . . ?
C21 C16 C17 C18 1.8(8) . . . . ?
C21 C16 C17 C26 -175.4(6) . . . . ?
C21 C16 N3 C5 -55.2(7) . . . . ?
C21 C16 N3 C15 96.0(7) . . . . ?
C26 C17 C18 C19 178.7(7) . . . . ?
C28 C29 C30 C31 0.9(8) . . . . ?
C28 C29 C38 C37 -125.0(6) . . . . ?
C28 C29 C38 C39 111.8(6) . . . . ?
C28 C33 C35 C34 138.0(6) . . . . ?
C28 C33 C35 C36 -97.0(7) . . . . ?
C29 C28 C33 C32 2.0(8) . . . . ?
C29 C28 C33 C35 -179.2(5) . . . . ?
C29 C28 N4 C5 115.6(6) . . . . ?
C29 C28 N4 C14 -76.5(6) . . . . ?
C29 C30 C31 C32 1.4(9) . . . . ?
C30 C29 C38 C37 53.1(7) . . . . ?
C30 C29 C38 C39 -70.0(7) . . . . ?
C30 C31 C32 C33 -2.1(10) . . . . ?
C31 C32 C33 C28 0.4(9) . . . . ?
C31 C32 C33 C35 -178.4(6) . . . . ?
C32 C33 C35 C34 -43.2(8) . . . . ?
C32 C33 C35 C36 81.8(7) . . . . ?
C33 C28 C29 C30 -2.7(8) . . . . ?
C33 C28 C29 C38 175.6(5) . . . . ?
C33 C28 N4 C5 -70.8(7) . . . . ?
C33 C28 N4 C14 97.0(6) . . . . ?
C38 C29 C30 C31 -177.3(5) . . . . ?
C40 C41 C42 C43 0.8(10) . . . . ?
C40 C41 C50 C49 -132.4(6) . . . . ?
C40 C41 C50 C51 104.3(6) . . . . ?
C40 C45 C47 C46 123.1(6) . . . . ?
C40 C45 C47 C48 -111.7(7) . . . . ?
C41 C40 C45 C44 -2.7(9) . . . . ?
C41 C40 C45 C47 174.7(6) . . . . ?
C41 C40 N1 C3 129.5(5) . . . . ?
C41 C40 N1 C13 -89.2(6) . . . . ?
C41 C42 C43 C44 -2.7(11) . . . . ?
C42 C41 C50 C49 46.0(8) . . . . ?
C42 C41 C50 C51 -77.3(7) . . . . ?
C42 C43 C44 C45 1.9(11) . . . . ?
C43 C44 C45 C40 0.8(10) . . . . ?
C43 C44 C45 C47 -176.8(6) . . . . ?
C44 C45 C47 C46 -59.5(8) . . . . ?
C44 C45 C47 C48 65.7(8) . . . . ?
C45 C40 C41 C42 1.9(8) . . . . ?
C45 C40 C41 C50 -179.6(5) . . . . ?
C45 C40 N1 C3 -53.8(7) . . . . ?
C45 C40 N1 C13 87.5(6) . . . . ?
C50 C41 C42 C43 -177.7(6) . . . . ?
C52 C53 C54 C55 1.7(8) . . . . ?
C52 C53 C62 C61 -106.9(6) . . . . ?
C52 C53 C62 C63 127.9(6) . . . . ?
C52 C57 C59 C58 115.8(7) . . . . ?
C52 C57 C59 C60 -119.9(7) . . . . ?
C53 C52 C57 C56 0.6(8) . . . . ?
C53 C52 C57 C59 178.9(6) . . . . ?
C53 C52 N2 C3 114.9(6) . . . . ?
C53 C52 N2 C12 -83.8(6) . . . . ?
C53 C54 C55 C56 -0.4(10) . . . . ?
C54 C53 C62 C61 73.1(7) . . . . ?
C54 C53 C62 C63 -52.0(7) . . . . ?
C54 C55 C56 C57 -0.9(10) . . . . ?
C55 C56 C57 C52 0.9(9) . . . . ?
C55 C56 C57 C59 -177.6(6) . . . . ?
C56 C57 C59 C58 -65.9(8) . . . . ?
C56 C57 C59 C60 58.5(8) . . . . ?
C57 C52 C53 C54 -1.8(8) . . . . ?
C57 C52 C53 C62 178.3(5) . . . . ?
C57 C52 N2 C3 -69.3(7) . . . . ?
C57 C52 N2 C12 92.0(6) . . . . ?
C62 C53 C54 C55 -178.4(6) . . . . ?
N1 C3 N2 C12 12.1(5) . . . . ?
N1 C3 N2 C52 174.9(5) . . . . ?
N1 C40 C41 C42 178.6(5) . . . . ?
N1 C40 C41 C50 -2.9(8) . . . . ?
N1 C40 C45 C44 -179.3(6) . . . . ?
N1 C40 C45 C47 -2.0(9) . . . . ?
N2 C3 N1 C13 4.1(5) . . . . ?
N2 C3 N1 C40 147.6(5) . . . . ?
N2 C12 C13 N1 23.1(5) . . . . ?
N2 C52 C53 C54 173.8(5) . . . . ?
N2 C52 C53 C62 -6.1(7) . . . . ?
N2 C52 C57 C56 -174.9(5) . . . . ?
N2 C52 C57 C59 3.5(9) . . . . ?
N3 C5 N4 C14 -6.0(6) . . . . ?
N3 C5 N4 C28 162.7(5) . . . . ?
N3 C16 C17 C18 -177.0(5) . . . . ?
N3 C16 C17 C26 5.8(8) . . . . ?
N3 C16 C21 C20 176.2(5) . . . . ?
N3 C16 C21 C23 -9.7(8) . . . . ?
N4 C5 N3 C15 -9.7(6) . . . . ?
N4 C5 N3 C16 144.0(5) . . . . ?
N4 C14 C15 N3 -22.2(6) . . . . ?
N4 C28 C29 C30 170.8(5) . . . . ?
N4 C28 C29 C38 -11.0(7) . . . . ?
N4 C28 C33 C32 -171.3(5) . . . . ?
N4 C28 C33 C35 7.5(8) . . . . ?
O1 C1 C2 C3 -9.9(8) . . . . ?
O1 C1 P2 P1 175.7(4) . . . . ?
P1 C4 C5 N3 158.6(4) . . . . ?
P1 C4 C5 N4 -21.9(8) . . . . ?
P1 C4 C6 C7 96.1(6) . . . . ?
P1 C4 C6 C11 -77.0(6) . . . . ?
P2 C1 C2 C3 173.2(4) . . . . ?
