#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:55:41 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569859.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_1569859
loop_
_publ_author_name
'Lin, Jieli'
'Liu, Shihua'
'Zhang, Jie'
'Grützmacher, Hansjörg'
'Su, Cheng-Yong'
'Li, Zhongshu'
_publ_section_title
;
 Room temperature stable E,Z-diphosphenes: their
 isomerization, coordination, and cycloaddition chemistry.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              10944
_journal_page_last               10952
_journal_paper_doi               10.1039/d3sc04506d
_journal_volume                  14
_journal_year                    2023
_chemical_formula_moiety         'C56 H78 N4 P2'
_chemical_formula_sum            'C56 H78 N4 P2'
_chemical_formula_weight         869.16
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-11-08
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-02 deposited with the CCDC.	2023-09-11 downloaded from the CCDC.
;
_cell_angle_alpha                108.695(5)
_cell_angle_beta                 90.684(4)
_cell_angle_gamma                97.490(5)
_cell_formula_units_Z            4
_cell_length_a                   10.9009(6)
_cell_length_b                   20.4655(12)
_cell_length_c                   26.2304(11)
_cell_measurement_reflns_used    10351
_cell_measurement_temperature    149.99(10)
_cell_measurement_theta_max      25.9350
_cell_measurement_theta_min      2.5300
_cell_volume                     5486.8(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.41.22a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.99(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.896
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     48.00  81.00   0.50   50.00    --    0.00  57.00  90.00   66
  2  ω    -88.00 -41.00   0.50   50.00    --    0.00 -19.00  60.00   94
  3  ω    -29.00  -3.00   0.50   50.00    --    0.00 -19.00  60.00   52
  4  ω    -16.00  88.00   0.50   50.00    --    0.00  57.00 -60.00  208
  5  ω    -15.00  33.00   0.50   50.00    --    0.00  38.00  60.00   96
  6  ω     61.00  87.00   0.50   50.00    --    0.00  38.00  60.00   52
  7  ω    -25.00  12.00   0.50   50.00    --    0.00  77.00 -30.00   74
  8  ω     48.00  75.00   0.50   50.00    --    0.00  77.00 -30.00   54
  9  ω    -16.00  81.00   0.50   50.00    --    0.00  38.00-150.00  194
 10  ω    -50.00 -25.00   0.50   50.00    --    0.00 -38.00-180.00   50
 11  ω    -88.00 -63.00   0.50   50.00    --    0.00 -19.00-150.00   50
 12  ω    -13.00  12.00   0.50   50.00    --    0.00 -19.00-150.00   50
 13  ω    -78.00 -53.00   0.50   50.00    --    0.00 -77.00   0.00   50
 14  ω    -15.00  28.00   0.50   50.00    --    0.00  57.00  90.00   86
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0207395000
_diffrn_orient_matrix_UB_12      -0.0239518000
_diffrn_orient_matrix_UB_13      -0.0257608000
_diffrn_orient_matrix_UB_21      0.0078603000
_diffrn_orient_matrix_UB_22      -0.0281292000
_diffrn_orient_matrix_UB_23      0.0094095000
_diffrn_orient_matrix_UB_31      -0.0618811000
_diffrn_orient_matrix_UB_32      -0.0011081000
_diffrn_orient_matrix_UB_33      0.0080913000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1663
_diffrn_reflns_av_unetI/netI     0.1573
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.896
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            124812
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.896
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.858
_diffrn_reflns_theta_min         2.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87383
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.22a (Rigaku Oxford Diffraction, 2019)
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    1.052
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.141
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1149
_refine_ls_number_reflns         28328
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.949
_refine_ls_R_factor_all          0.1833
_refine_ls_R_factor_gt           0.0728
_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)+(0.0910P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1639
_refine_ls_wR_factor_ref         0.2030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12377
_reflns_number_total             28328
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04506d2.cif
_cod_data_source_block           E-2b
_cod_depositor_comments
'Adding full bibliography for 1569855--1569860.cif.'
_cod_database_code               1569859
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C56 H78 N4 P2'
_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   0.991
_shelx_estimated_absorpt_t_min   0.986
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C14(H14), C17(H17), C26(H26), C29(H29), C38(H38), C41(H41), C52(H52),
 C55(H55), C70(H70), C73(H73), C82(H82), C85(H85), C96(H96), C99(H99),
 C108(H108), C111(H111)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C43(H43A,H43B), C44(H44A,H44B), C61(H61A,H61B),
 C62(H62A,H62B), C87(H87A,H87B), C88(H88A,H88B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C9(H9), C10(H10), C11(H11), C21(H21), C22(H22), C23(H23),
 C33(H33), C34(H34), C35(H35), C47(H47), C48(H48), C49(H49), C57(H57), C59(H59),
  C65(H65), C66(H66), C67(H67), C77(H77), C78(H78), C79(H79), C91(H91),
 C92(H92), C93(H93), C103(H103), C104(H104), C105(H105)
2.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,H16B,H16C), C18(H18A,H18B,
 H18C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,
 H30B,H30C), C37(H37A,H37B,H37C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C),
 C42(H42A,H42B,H42C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C), C69(H69A,H69B,H69C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C74(H74A,H74B,H74C), C81(H81A,H81B,H81C), C83(H83A,H83B,H83C),
 C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C95(H95A,H95B,H95C), C97(H97A,H97B,
 H97C), C98(H98A,H98B,H98C), C100(H10G,H10H,H10I), C107(H10D,H10E,H10F),
 C109(H10A,H10B,H10C), C110(H11D,H11E,H11F), C112(H11A,H11B,H11C)
;
_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 1.589
_oxdiff_exptl_absorpt_empirical_full_min 0.821
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
P1 P 0.89687(7) 0.77234(5) 0.57979(3) 0.0354(2) Uani 1 1 d . . . . .
P2 P 0.93091(7) 0.73805(5) 0.64400(3) 0.0324(2) Uani 1 1 d . . . . .
N1 N 0.9935(2) 0.78700(13) 0.46236(10) 0.0263(5) Uani 1 1 d . . . . .
N2 N 1.1787(2) 0.75691(14) 0.47523(10) 0.0300(6) Uani 1 1 d . . . . .
N3 N 0.6522(2) 0.74989(15) 0.74989(11) 0.0319(6) Uani 1 1 d . . . . .
N4 N 0.8349(2) 0.71296(13) 0.75790(10) 0.0261(6) Uani 1 1 d . . . . .
C1 C 1.0357(3) 0.75837(17) 0.54601(12) 0.0315(7) Uani 1 1 d . . . . .
H1 H 1.0974 0.7429 0.5634 0.038 Uiso 1 1 calc R U . . .
C2 C 1.0645(2) 0.76721(16) 0.49804(12) 0.0271(6) Uani 1 1 d . . . . .
C3 C 0.7942(3) 0.75142(17) 0.67896(12) 0.0311(7) Uani 1 1 d . . . . .
H3 H 0.7337 0.7701 0.6635 0.037 Uiso 1 1 calc R U . . .
C4 C 0.7649(2) 0.73821(16) 0.72540(12) 0.0262(6) Uani 1 1 d . . . . .
C5 C 0.6400(3) 0.72218(19) 0.79515(13) 0.0344(8) Uani 1 1 d . . . . .
H5A H 0.5865 0.6764 0.7844 0.041 Uiso 1 1 calc R U . . .
H5B H 0.6053 0.7548 0.8263 0.041 Uiso 1 1 calc R U . . .
C6 C 0.7726(3) 0.7153(2) 0.80810(14) 0.0391(8) Uani 1 1 d . . . . .
H6A H 0.8107 0.7557 0.8388 0.047 Uiso 1 1 calc R U . . .
H6B H 0.7767 0.6720 0.8169 0.047 Uiso 1 1 calc R U . . .
C7 C 0.9691(2) 0.72199(16) 0.76324(11) 0.0244(6) Uani 1 1 d . . . . .
C8 C 1.0358(3) 0.78848(17) 0.78584(12) 0.0284(7) Uani 1 1 d . . . . .
C9 C 1.1649(3) 0.79359(19) 0.79356(13) 0.0380(8) Uani 1 1 d . . . . .
H9 H 1.2127 0.8383 0.8086 0.046 Uiso 1 1 calc R U . . .
C10 C 1.2235(3) 0.7351(2) 0.77976(13) 0.0376(8) Uani 1 1 d . . . . .
H10 H 1.3109 0.7397 0.7856 0.045 Uiso 1 1 calc R U . . .
C11 C 1.1554(3) 0.66958(19) 0.75745(14) 0.0385(8) Uani 1 1 d . . . . .
H11 H 1.1967 0.6296 0.7481 0.046 Uiso 1 1 calc R U . . .
C12 C 1.0262(3) 0.66148(17) 0.74845(14) 0.0322(7) Uani 1 1 d . . . . .
C13 C 0.9870(5) 0.5627(2) 0.6595(2) 0.0830(16) Uani 1 1 d . . . . .
H13A H 0.9684 0.5965 0.6422 0.124 Uiso 1 1 calc R U . . .
H13B H 0.9373 0.5175 0.6412 0.124 Uiso 1 1 calc R U . . .
H13C H 1.0752 0.5579 0.6572 0.124 Uiso 1 1 calc R U . . .
C14 C 0.9553(3) 0.5887(2) 0.7201(2) 0.0622(13) Uani 1 1 d . . . . .
H14 H 0.8646 0.5919 0.7216 0.075 Uiso 1 1 calc R U . . .
C15 C 0.9827(5) 0.5366(2) 0.7477(2) 0.0816(16) Uani 1 1 d . . . . .
H15A H 1.0704 0.5307 0.7451 0.122 Uiso 1 1 calc R U . . .
H15B H 0.9312 0.4917 0.7301 0.122 Uiso 1 1 calc R U . . .
H15C H 0.9640 0.5540 0.7858 0.122 Uiso 1 1 calc R U . . .
C16 C 0.9937(4) 0.8912(2) 0.86523(16) 0.0585(11) Uani 1 1 d . . . . .
H16A H 0.9619 0.8581 0.8835 0.088 Uiso 1 1 calc R U . . .
H16B H 0.9487 0.9315 0.8760 0.088 Uiso 1 1 calc R U . . .
H16C H 1.0821 0.9067 0.8753 0.088 Uiso 1 1 calc R U . . .
C17 C 0.9753(3) 0.85517(17) 0.80326(14) 0.0389(8) Uani 1 1 d . . . . .
H17 H 0.8843 0.8415 0.7941 0.047 Uiso 1 1 calc R U . . .
C18 C 1.0235(4) 0.9047(2) 0.7728(2) 0.0655(12) Uani 1 1 d . . . . .
H18A H 1.1119 0.9210 0.7825 0.098 Uiso 1 1 calc R U . . .
H18B H 0.9778 0.9448 0.7824 0.098 Uiso 1 1 calc R U . . .
H18C H 1.0118 0.8803 0.7339 0.098 Uiso 1 1 calc R U . . .
C19 C 0.5419(3) 0.75181(17) 0.71959(13) 0.0310(7) Uani 1 1 d . . . . .
C20 C 0.4993(3) 0.81704(17) 0.73026(13) 0.0322(7) Uani 1 1 d . . . . .
C21 C 0.3885(3) 0.81808(18) 0.70269(14) 0.0353(8) Uani 1 1 d . . . . .
H21 H 0.3577 0.8611 0.7087 0.042 Uiso 1 1 calc R U . . .
C22 C 0.3232(3) 0.75788(19) 0.66708(13) 0.0369(8) Uani 1 1 d . . . . .
H22 H 0.2482 0.7599 0.6492 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3671(3) 0.69451(19) 0.65738(14) 0.0360(8) Uani 1 1 d . . . . .
H23 H 0.3215 0.6535 0.6329 0.043 Uiso 1 1 calc R U . . .
C24 C 0.4779(3) 0.69026(18) 0.68321(13) 0.0327(7) Uani 1 1 d . . . . .
C25 C 0.5584(4) 0.5923(2) 0.61086(16) 0.0583(11) Uani 1 1 d . . . . .
H25A H 0.5975 0.5502 0.6050 0.088 Uiso 1 1 calc R U . . .
H25B H 0.6159 0.6279 0.6024 0.088 Uiso 1 1 calc R U . . .
H25C H 0.4827 0.5811 0.5874 0.088 Uiso 1 1 calc R U . . .
C26 C 0.5256(3) 0.62022(18) 0.67038(14) 0.0395(8) Uani 1 1 d . . . . .
H26 H 0.6036 0.6278 0.6933 0.047 Uiso 1 1 calc R U . . .
C27 C 0.4321(3) 0.5655(2) 0.68475(19) 0.0559(11) Uani 1 1 d . . . . .
H27A H 0.3545 0.5570 0.6629 0.084 Uiso 1 1 calc R U . . .
H27B H 0.4158 0.5831 0.7231 0.084 Uiso 1 1 calc R U . . .
H27C H 0.4672 0.5218 0.6773 0.084 Uiso 1 1 calc R U . . .
C28 C 0.6625(4) 0.9199(2) 0.7396(2) 0.0704(14) Uani 1 1 d . . . . .
H28A H 0.7220 0.8886 0.7228 0.106 Uiso 1 1 calc R U . . .
H28B H 0.7068 0.9628 0.7653 0.106 Uiso 1 1 calc R U . . .
H28C H 0.6173 0.9312 0.7117 0.106 Uiso 1 1 calc R U . . .
C29 C 0.5710(3) 0.88411(19) 0.76927(15) 0.0426(8) Uani 1 1 d . . . . .
H29 H 0.6201 0.8709 0.7960 0.051 Uiso 1 1 calc R U . . .
C30 C 0.4868(4) 0.9366(2) 0.80126(18) 0.0639(12) Uani 1 1 d . . . . .
H30A H 0.4414 0.9529 0.7763 0.096 Uiso 1 1 calc R U . . .
H30B H 0.5380 0.9765 0.8274 0.096 Uiso 1 1 calc R U . . .
H30C H 0.4279 0.9138 0.8203 0.096 Uiso 1 1 calc R U . . .
C31 C 1.2874(2) 0.75366(16) 0.50607(12) 0.0282(7) Uani 1 1 d . . . . .
C32 C 1.3547(3) 0.81503(16) 0.54130(12) 0.0276(7) Uani 1 1 d . . . . .
C33 C 1.4645(3) 0.80932(17) 0.56690(12) 0.0302(7) Uani 1 1 d . . . . .
H33 H 1.5125 0.8502 0.5905 0.036 Uiso 1 1 calc R U . . .
C34 C 1.5047(3) 0.74523(17) 0.55851(13) 0.0320(7) Uani 1 1 d . . . . .
H34 H 1.5798 0.7425 0.5760 0.038 Uiso 1 1 calc R U . . .
C35 C 1.4347(3) 0.68527(17) 0.52453(13) 0.0313(7) Uani 1 1 d . . . . .
H35 H 1.4623 0.6415 0.5193 0.038 Uiso 1 1 calc R U . . .
C36 C 1.3244(3) 0.68758(17) 0.49784(13) 0.0306(7) Uani 1 1 d . . . . .
C37 C 1.2262(4) 0.5639(2) 0.4856(2) 0.0760(14) Uani 1 1 d . . . . .
H37A H 1.3047 0.5489 0.4926 0.114 Uiso 1 1 calc R U . . .
H37B H 1.1713 0.5241 0.4613 0.114 Uiso 1 1 calc R U . . .
H37C H 1.1866 0.5820 0.5197 0.114 Uiso 1 1 calc R U . . .
C38 C 1.2509(3) 0.62091(18) 0.45965(15) 0.0410(8) Uani 1 1 d . . . . .
H38 H 1.1688 0.6324 0.4504 0.049 Uiso 1 1 calc R U . . .
C39 C 1.3159(4) 0.5944(2) 0.40711(18) 0.0651(12) Uani 1 1 d . . . . .
H39A H 1.3284 0.6310 0.3903 0.098 Uiso 1 1 calc R U . . .
H39B H 1.2645 0.5532 0.3825 0.098 Uiso 1 1 calc R U . . .
H39C H 1.3963 0.5821 0.4149 0.098 Uiso 1 1 calc R U . . .
C40 C 1.2946(3) 0.92171(19) 0.61177(14) 0.0462(9) Uani 1 1 d . . . . .
H40A H 1.2299 0.8925 0.6234 0.069 Uiso 1 1 calc R U . . .
H40B H 1.2694 0.9677 0.6174 0.069 Uiso 1 1 calc R U . . .
H40C H 1.3722 0.9270 0.6328 0.069 Uiso 1 1 calc R U . . .
C41 C 1.3137(3) 0.88707(17) 0.55153(13) 0.0329(7) Uani 1 1 d . . . . .
H41 H 1.2324 0.8802 0.5311 0.039 Uiso 1 1 calc R U . . .
C42 C 1.4070(3) 0.93381(18) 0.53044(14) 0.0400(8) Uani 1 1 d . . . . .
H42A H 1.4882 0.9404 0.5492 0.060 Uiso 1 1 calc R U . . .
H42B H 1.3785 0.9791 0.5370 0.060 Uiso 1 1 calc R U . . .
H42C H 1.4137 0.9117 0.4917 0.060 Uiso 1 1 calc R U . . .
C43 C 1.1917(3) 0.7807(2) 0.42835(13) 0.0369(8) Uani 1 1 d . . . . .
H43A H 1.2316 0.7480 0.3991 0.044 Uiso 1 1 calc R U . . .
H43B H 1.2403 0.8278 0.4380 0.044 Uiso 1 1 calc R U . . .
C44 C 1.0574(3) 0.78149(19) 0.41214(13) 0.0352(8) Uani 1 1 d . . . . .
H44A H 1.0494 0.8219 0.4000 0.042 Uiso 1 1 calc R U . . .
H44B H 1.0240 0.7381 0.3830 0.042 Uiso 1 1 calc R U . . .
C45 C 0.8596(2) 0.77513(16) 0.45749(11) 0.0234(6) Uani 1 1 d . . . . .
C46 C 0.7961(3) 0.70659(17) 0.43923(12) 0.0312(7) Uani 1 1 d . . . . .
C47 C 0.6661(3) 0.69849(19) 0.43333(13) 0.0372(8) Uani 1 1 d . . . . .
H47 H 0.6207 0.6529 0.4215 0.045 Uiso 1 1 calc R U . . .
C48 C 0.6034(3) 0.7551(2) 0.44433(13) 0.0379(8) Uani 1 1 d . . . . .
H48 H 0.5155 0.7483 0.4401 0.045 Uiso 1 1 calc R U . . .
C49 C 0.6678(3) 0.82173(19) 0.46143(13) 0.0362(8) Uani 1 1 d . . . . .
H49 H 0.6235 0.8604 0.4684 0.043 Uiso 1 1 calc R U . . .
C50 C 0.7973(3) 0.83343(17) 0.46870(12) 0.0284(7) Uani 1 1 d . . . . .
C51 C 0.8151(4) 0.9524(2) 0.54015(18) 0.0659(12) Uani 1 1 d . . . . .
H51A H 0.7283 0.9569 0.5337 0.099 Uiso 1 1 calc R U . . .
H51B H 0.8645 0.9987 0.5524 0.099 Uiso 1 1 calc R U . . .
H51C H 0.8209 0.9301 0.5679 0.099 Uiso 1 1 calc R U . . .
C52 C 0.8645(3) 0.90765(17) 0.48764(14) 0.0384(8) Uani 1 1 d . . . . .
H52 H 0.9538 0.9055 0.4951 0.046 Uiso 1 1 calc R U . . .
C53 C 0.8574(4) 0.9407(2) 0.44277(18) 0.0546(10) Uani 1 1 d . . . . .
H53A H 0.8976 0.9138 0.4112 0.082 Uiso 1 1 calc R U . . .
H53B H 0.8998 0.9888 0.4557 0.082 Uiso 1 1 calc R U . . .
H53C H 0.7704 0.9405 0.4328 0.082 Uiso 1 1 calc R U . . .
C54 C 0.8175(4) 0.5930(2) 0.45705(19) 0.0658(12) Uani 1 1 d . . . . .
H54A H 0.8253 0.6197 0.4956 0.099 Uiso 1 1 calc R U . . .
H54B H 0.8689 0.5555 0.4498 0.099 Uiso 1 1 calc R U . . .
H54C H 0.7307 0.5730 0.4464 0.099 Uiso 1 1 calc R U . . .
C55 C 0.8610(3) 0.64148(18) 0.42461(15) 0.0409(8) Uani 1 1 d . . . . .
H55 H 0.9518 0.6572 0.4334 0.049 Uiso 1 1 calc R U . . .
C56 C 0.8428(4) 0.6022(2) 0.36418(17) 0.0591(11) Uani 1 1 d . . . . .
H56A H 0.7553 0.5826 0.3550 0.089 Uiso 1 1 calc R U . . .
H56B H 0.8937 0.5644 0.3546 0.089 Uiso 1 1 calc R U . . .
H56C H 0.8675 0.6343 0.3441 0.089 Uiso 1 1 calc R U . . .
P3 P 0.44639(7) 0.74277(5) 0.14544(3) 0.03051(19) Uani 1 1 d . . . . .
P4 P 0.49037(7) 0.77907(5) 0.08190(3) 0.02989(19) Uani 1 1 d . . . . .
N5 N 0.7372(2) 0.76509(13) 0.25449(10) 0.0260(5) Uani 1 1 d . . . . .
N6 N 0.5395(2) 0.72403(13) 0.26146(10) 0.0265(6) Uani 1 1 d . . . . .
N7 N 0.39438(19) 0.78968(13) -0.03674(10) 0.0246(5) Uani 1 1 d . . . . .
N8 N 0.1952(2) 0.75980(13) -0.02372(10) 0.0257(5) Uani 1 1 d . . . . .
C57 C 0.5926(2) 0.76066(16) 0.18125(12) 0.0268(6) Uani 1 1 d . . . . .
H57 H 0.6605 0.7796 0.1656 0.032 Uiso 1 1 calc R U . . .
C58 C 0.6179(2) 0.75018(15) 0.22876(12) 0.0248(6) Uani 1 1 d . . . . .
C59 C 0.3429(2) 0.76307(16) 0.04783(12) 0.0254(6) Uani 1 1 d . . . . .
H59 H 0.2751 0.7474 0.0654 0.031 Uiso 1 1 calc R U . . .
C60 C 0.3153(2) 0.77053(15) -0.00067(11) 0.0224(6) Uani 1 1 d . . . . .
C61 C 0.7393(3) 0.73916(18) 0.30071(12) 0.0318(7) Uani 1 1 d . . . . .
H61A H 0.7902 0.7731 0.3318 0.038 Uiso 1 1 calc R U . . .
H61B H 0.7717 0.6940 0.2910 0.038 Uiso 1 1 calc R U . . .
C62 C 0.6042(3) 0.7310(2) 0.31299(13) 0.0377(8) Uani 1 1 d . . . . .
H62A H 0.5814 0.6891 0.3237 0.045 Uiso 1 1 calc R U . . .
H62B H 0.5850 0.7724 0.3421 0.045 Uiso 1 1 calc R U . . .
C63 C 0.8476(2) 0.76606(16) 0.22449(12) 0.0261(6) Uani 1 1 d . . . . .
C64 C 0.9257(3) 0.82995(16) 0.23533(12) 0.0284(7) Uani 1 1 d . . . . .
C65 C 1.0350(3) 0.82994(18) 0.20762(13) 0.0335(7) Uani 1 1 d . . . . .
H65 H 1.0891 0.8724 0.2138 0.040 Uiso 1 1 calc R U . . .
C66 C 1.0655(3) 0.76907(19) 0.17133(13) 0.0363(8) Uani 1 1 d . . . . .
H66 H 1.1402 0.7702 0.1531 0.044 Uiso 1 1 calc R U . . .
C67 C 0.9881(3) 0.70708(18) 0.16158(13) 0.0341(7) Uani 1 1 d . . . . .
H67 H 1.0104 0.6659 0.1366 0.041 Uiso 1 1 calc R U . . .
C68 C 0.8772(2) 0.70316(16) 0.18763(12) 0.0276(7) Uani 1 1 d . . . . .
C69 C 0.8630(3) 0.58096(19) 0.19344(17) 0.0480(9) Uani 1 1 d . . . . .
H69A H 0.9359 0.5720 0.1721 0.072 Uiso 1 1 calc R U . . .
H69B H 0.8072 0.5372 0.1871 0.072 Uiso 1 1 calc R U . . .
H69C H 0.8892 0.6007 0.2318 0.072 Uiso 1 1 calc R U . . .
C70 C 0.7943(3) 0.63316(16) 0.17651(13) 0.0331(7) Uani 1 1 d . . . . .
H70 H 0.7212 0.6416 0.1992 0.040 Uiso 1 1 calc R U . . .
C71 C 0.7452(3) 0.60256(19) 0.11710(15) 0.0471(9) Uani 1 1 d . . . . .
H71A H 0.7030 0.6368 0.1074 0.071 Uiso 1 1 calc R U . . .
H71B H 0.6866 0.5601 0.1121 0.071 Uiso 1 1 calc R U . . .
H71C H 0.8146 0.5914 0.0940 0.071 Uiso 1 1 calc R U . . .
C72 C 1.0018(3) 0.9501(2) 0.30476(17) 0.0566(11) Uani 1 1 d . . . . .
H72A H 1.0543 0.9277 0.3227 0.085 Uiso 1 1 calc R U . . .
H72B H 0.9725 0.9896 0.3317 0.085 Uiso 1 1 calc R U . . .
H72C H 1.0499 0.9668 0.2789 0.085 Uiso 1 1 calc R U . . .
C73 C 0.8896(3) 0.89694(17) 0.27464(15) 0.0383(8) Uani 1 1 d . . . . .
H73 H 0.8394 0.8836 0.3024 0.046 Uiso 1 1 calc R U . . .
C74 C 0.8070(4) 0.9304(2) 0.24544(18) 0.0557(10) Uani 1 1 d . . . . .
H74A H 0.8518 0.9416 0.2165 0.084 Uiso 1 1 calc R U . . .
H74B H 0.7847 0.9732 0.2711 0.084 Uiso 1 1 calc R U . . .
H74C H 0.7315 0.8978 0.2301 0.084 Uiso 1 1 calc R U . . .
C75 C 0.4067(2) 0.72446(16) 0.26285(11) 0.0247(6) Uani 1 1 d . . . . .
C76 C 0.3301(2) 0.65981(16) 0.24391(12) 0.0274(6) Uani 1 1 d . . . . .
C77 C 0.2031(3) 0.65879(18) 0.25128(13) 0.0339(7) Uani 1 1 d . . . . .
H77 H 0.1494 0.6157 0.2391 0.041 Uiso 1 1 calc R U . . .
C78 C 0.1544(3) 0.71991(18) 0.27612(13) 0.0343(8) Uani 1 1 d . . . . .
H78 H 0.0682 0.7182 0.2816 0.041 Uiso 1 1 calc R U . . .
C79 C 0.2315(3) 0.78358(18) 0.29298(13) 0.0330(7) Uani 1 1 d . . . . .
H79 H 0.1967 0.8252 0.3090 0.040 Uiso 1 1 calc R U . . .
C80 C 0.3592(3) 0.78744(16) 0.28681(12) 0.0287(7) Uani 1 1 d . . . . .
C81 C 0.4358(4) 0.8950(2) 0.36656(16) 0.0569(11) Uani 1 1 d . . . . .
H81A H 0.4939 0.9385 0.3776 0.085 Uiso 1 1 calc R U . . .
H81B H 0.4584 0.8646 0.3863 0.085 Uiso 1 1 calc R U . . .
H81C H 0.3515 0.9054 0.3745 0.085 Uiso 1 1 calc R U . . .
C82 C 0.4417(3) 0.85796(17) 0.30545(14) 0.0372(8) Uani 1 1 d . . . . .
H82 H 0.5291 0.8497 0.2981 0.045 Uiso 1 1 calc R U . . .
C83 C 0.4056(4) 0.9046(2) 0.27330(18) 0.0583(11) Uani 1 1 d . . . . .
H83A H 0.3234 0.9175 0.2829 0.087 Uiso 1 1 calc R U . . .
H83B H 0.4038 0.8790 0.2346 0.087 Uiso 1 1 calc R U . . .
H83C H 0.4666 0.9467 0.2820 0.087 Uiso 1 1 calc R U . . .
C84 C 0.3883(5) 0.5474(2) 0.2516(2) 0.0821(15) Uani 1 1 d . . . . .
H84A H 0.3046 0.5342 0.2615 0.123 Uiso 1 1 calc R U . . .
H84B H 0.4402 0.5741 0.2843 0.123 Uiso 1 1 calc R U . . .
H84C H 0.4240 0.5053 0.2325 0.123 Uiso 1 1 calc R U . . .
C85 C 0.3823(3) 0.59266(18) 0.21456(15) 0.0406(8) Uani 1 1 d . . . . .
H85 H 0.4688 0.6058 0.2054 0.049 Uiso 1 1 calc R U . . .
C86 C 0.3068(4) 0.5510(2) 0.16170(18) 0.0678(12) Uani 1 1 d . . . . .
H86A H 0.3490 0.5119 0.1416 0.102 Uiso 1 1 calc R U . . .
H86B H 0.2991 0.5814 0.1399 0.102 Uiso 1 1 calc R U . . .
H86C H 0.2241 0.5331 0.1698 0.102 Uiso 1 1 calc R U . . .
C87 C 0.1913(3) 0.78227(19) -0.07140(13) 0.0348(8) Uani 1 1 d . . . . .
H87A H 0.1653 0.8290 -0.0625 0.042 Uiso 1 1 calc R U . . .
H87B H 0.1346 0.7487 -0.1006 0.042 Uiso 1 1 calc R U . . .
C88 C 0.3259(3) 0.7835(2) -0.08701(13) 0.0355(8) Uani 1 1 d . . . . .
H88A H 0.3374 0.7401 -0.1159 0.043 Uiso 1 1 calc R U . . .
H88B H 0.3529 0.8238 -0.0993 0.043 Uiso 1 1 calc R U . . .
C89 C 0.5214(2) 0.77572(16) -0.04193(11) 0.0250(6) Uani 1 1 d . . . . .
C90 C 0.5472(3) 0.70661(17) -0.06025(12) 0.0303(7) Uani 1 1 d . . . . .
C91 C 0.6719(3) 0.69688(19) -0.06789(14) 0.0383(8) Uani 1 1 d . . . . .
H91 H 0.6924 0.6509 -0.0797 0.046 Uiso 1 1 calc R U . . .
C92 C 0.7648(3) 0.7524(2) -0.05870(13) 0.0386(8) Uani 1 1 d . . . . .
H92 H 0.8481 0.7443 -0.0645 0.046 Uiso 1 1 calc R U . . .
C93 C 0.7376(3) 0.81964(19) -0.04114(13) 0.0354(8) Uani 1 1 d . . . . .
H93 H 0.8026 0.8575 -0.0350 0.042 Uiso 1 1 calc R U . . .
C94 C 0.6148(3) 0.83300(17) -0.03208(12) 0.0305(7) Uani 1 1 d . . . . .
C95 C 0.6114(4) 0.9410(2) -0.0574(2) 0.0608(12) Uani 1 1 d . . . . .
H95A H 0.5928 0.9890 -0.0447 0.091 Uiso 1 1 calc R U . . .
H95B H 0.5578 0.9141 -0.0895 0.091 Uiso 1 1 calc R U . . .
H95C H 0.6983 0.9411 -0.0665 0.091 Uiso 1 1 calc R U . . .
C96 C 0.5881(3) 0.90786(18) -0.01281(15) 0.0419(8) Uani 1 1 d . . . . .
H96 H 0.4983 0.9070 -0.0053 0.050 Uiso 1 1 calc R U . . .
C97 C 0.6642(4) 0.9510(2) 0.04011(19) 0.0692(13) Uani 1 1 d . . . . .
H97A H 0.7528 0.9534 0.0337 0.104 Uiso 1 1 calc R U . . .
H97B H 0.6462 0.9288 0.0677 0.104 Uiso 1 1 calc R U . . .
H97C H 0.6419 0.9982 0.0525 0.104 Uiso 1 1 calc R U . . .
C98 C 0.4367(4) 0.6004(2) -0.13224(17) 0.0570(11) Uani 1 1 d . . . . .
H98A H 0.5161 0.5844 -0.1433 0.086 Uiso 1 1 calc R U . . .
H98B H 0.4146 0.6297 -0.1531 0.086 Uiso 1 1 calc R U . . .
H98C H 0.3723 0.5601 -0.1388 0.086 Uiso 1 1 calc R U . . .
C99 C 0.4478(3) 0.64292(18) -0.07194(15) 0.0424(8) Uani 1 1 d . . . . .
H99 H 0.3667 0.6601 -0.0622 0.051 Uiso 1 1 calc R U . . .
C100 C 0.4718(4) 0.5968(2) -0.03730(18) 0.0611(11) Uani 1 1 d . . . . .
H10G H 0.4024 0.5590 -0.0434 0.092 Uiso 1 1 calc R U . . .
H10H H 0.4797 0.6251 0.0009 0.092 Uiso 1 1 calc R U . . .
H10I H 0.5486 0.5769 -0.0475 0.092 Uiso 1 1 calc R U . . .
C101 C 0.0860(2) 0.75645(16) 0.00646(12) 0.0252(6) Uani 1 1 d . . . . .
C102 C 0.0164(3) 0.69097(16) -0.00123(13) 0.0288(7) Uani 1 1 d . . . . .
C103 C -0.0934(3) 0.68869(17) 0.02563(13) 0.0319(7) Uani 1 1 d . . . . .
H103 H -0.1422 0.6449 0.0208 0.038 Uiso 1 1 calc R U . . .
C104 C -0.1325(3) 0.74871(17) 0.05901(12) 0.0302(7) Uani 1 1 d . . . . .
H104 H -0.2082 0.7461 0.0763 0.036 Uiso 1 1 calc R U . . .
C105 C -0.0607(3) 0.81294(17) 0.06709(12) 0.0288(7) Uani 1 1 d . . . . .
H105 H -0.0875 0.8539 0.0904 0.035 Uiso 1 1 calc R U . . .
C106 C 0.0504(2) 0.81827(16) 0.04140(12) 0.0254(6) Uani 1 1 d . . . . .
C107 C 0.0564(3) 0.93693(17) 0.03052(14) 0.0362(7) Uani 1 1 d . . . . .
H10D H 0.0330 0.9142 -0.0079 0.054 Uiso 1 1 calc R U . . .
H10E H 0.1094 0.9814 0.0357 0.054 Uiso 1 1 calc R U . . .
H10F H -0.0185 0.9455 0.0505 0.054 Uiso 1 1 calc R U . . .
C108 C 0.1273(3) 0.88952(16) 0.05131(12) 0.0288(7) Uani 1 1 d . . . . .
H108 H 0.2037 0.8823 0.0307 0.035 Uiso 1 1 calc R U . . .
C109 C 0.1683(3) 0.92445(18) 0.11163(13) 0.0397(8) Uani 1 1 d . . . . .
H10A H 0.0950 0.9317 0.1329 0.059 Uiso 1 1 calc R U . . .
H10B H 0.2192 0.9695 0.1168 0.059 Uiso 1 1 calc R U . . .
H10C H 0.2168 0.8943 0.1235 0.059 Uiso 1 1 calc R U . . .
C110 C -0.0445(5) 0.5758(3) -0.0775(2) 0.0950(19) Uani 1 1 d . . . . .
H11D H -0.0118 0.5344 -0.1001 0.142 Uiso 1 1 calc R U . . .
H11E H -0.0750 0.6006 -0.1004 0.142 Uiso 1 1 calc R U . . .
H11F H -0.1127 0.5618 -0.0576 0.142 Uiso 1 1 calc R U . . .
C111 C 0.0582(3) 0.62382(18) -0.03784(16) 0.0432(9) Uani 1 1 d . . . . .
H111 H 0.1270 0.6370 -0.0591 0.052 Uiso 1 1 calc R U . . .
C112 C 0.1099(5) 0.5843(2) -0.0027(2) 0.0854(17) Uani 1 1 d . . . . .
H11A H 0.0453 0.5733 0.0202 0.128 Uiso 1 1 calc R U . . .
H11B H 0.1813 0.6136 0.0201 0.128 Uiso 1 1 calc R U . . .
H11C H 0.1356 0.5410 -0.0261 0.128 Uiso 1 1 calc R U . . .
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'
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
C1 P1 P2 100.20(11) . . ?
C3 P2 P1 101.60(11) . . ?
C2 N1 C44 110.8(2) . . ?
C2 N1 C45 124.1(2) . . ?
C45 N1 C44 116.4(2) . . ?
C2 N2 C31 122.5(2) . . ?
C2 N2 C43 111.9(2) . . ?
C31 N2 C43 120.4(2) . . ?
C4 N3 C5 111.2(2) . . ?
C4 N3 C19 121.8(3) . . ?
C19 N3 C5 119.2(2) . . ?
C4 N4 C6 110.7(2) . . ?
C4 N4 C7 125.6(2) . . ?
C7 N4 C6 114.7(2) . . ?
P1 C1 H1 116.1 . . ?
C2 C1 P1 127.7(2) . . ?
C2 C1 H1 116.1 . . ?
N1 C2 N2 106.5(2) . . ?
C1 C2 N1 129.9(2) . . ?
C1 C2 N2 123.6(3) . . ?
P2 C3 H3 116.1 . . ?
C4 C3 P2 127.8(2) . . ?
C4 C3 H3 116.1 . . ?
N4 C4 N3 107.0(2) . . ?
C3 C4 N3 123.6(3) . . ?
C3 C4 N4 129.5(2) . . ?
N3 C5 H5A 111.2 . . ?
N3 C5 H5B 111.2 . . ?
N3 C5 C6 102.7(2) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
N4 C6 C5 103.6(2) . . ?
N4 C6 H6A 111.0 . . ?
N4 C6 H6B 111.0 . . ?
C5 C6 H6A 111.0 . . ?
C5 C6 H6B 111.0 . . ?
H6A C6 H6B 109.0 . . ?
C8 C7 N4 120.1(3) . . ?
C8 C7 C12 122.5(3) . . ?
C12 C7 N4 117.3(3) . . ?
C7 C8 C9 117.5(3) . . ?
C7 C8 C17 123.5(3) . . ?
C9 C8 C17 119.0(3) . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.3(3) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.5 . . ?
C10 C11 C12 120.9(3) . . ?
C12 C11 H11 119.5 . . ?
C7 C12 C11 117.6(3) . . ?
C7 C12 C14 123.0(3) . . ?
C11 C12 C14 119.3(3) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C12 C14 C13 110.0(3) . . ?
C12 C14 H14 108.1 . . ?
C13 C14 H14 108.1 . . ?
C15 C14 C12 112.0(4) . . ?
C15 C14 C13 110.4(4) . . ?
C15 C14 H14 108.1 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C17 C16 H16A 109.5 . . ?
C17 C16 H16B 109.5 . . ?
C17 C16 H16C 109.5 . . ?
C8 C17 C16 110.6(3) . . ?
C8 C17 H17 107.7 . . ?
C16 C17 H17 107.7 . . ?
C18 C17 C8 111.5(3) . . ?
C18 C17 C16 111.5(3) . . ?
C18 C17 H17 107.7 . . ?
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 . . ?
C20 C19 N3 117.2(3) . . ?
C24 C19 N3 120.4(3) . . ?
C24 C19 C20 122.3(3) . . ?
C19 C20 C29 121.9(3) . . ?
C21 C20 C19 117.1(3) . . ?
C21 C20 C29 121.0(3) . . ?
C20 C21 H21 119.2 . . ?
C22 C21 C20 121.5(3) . . ?
C22 C21 H21 119.2 . . ?
C21 C22 H22 119.9 . . ?
C21 C22 C23 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 120.9(3) . . ?
C24 C23 H23 119.5 . . ?
C19 C24 C23 117.9(3) . . ?
C19 C24 C26 122.4(3) . . ?
C23 C24 C26 119.6(3) . . ?
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 . . ?
C24 C26 C25 111.6(3) . . ?
C24 C26 H26 107.5 . . ?
C24 C26 C27 111.8(3) . . ?
C25 C26 H26 107.5 . . ?
C25 C26 C27 110.7(3) . . ?
C27 C26 H26 107.5 . . ?
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 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C29 C28 H28A 109.5 . . ?
C29 C28 H28B 109.5 . . ?
C29 C28 H28C 109.5 . . ?
C20 C29 H29 107.6 . . ?
C20 C29 C30 113.7(3) . . ?
C28 C29 C20 110.9(3) . . ?
C28 C29 H29 107.6 . . ?
C28 C29 C30 109.3(3) . . ?
C30 C29 H29 107.6 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N2 120.1(3) . . ?
C32 C31 C36 122.1(3) . . ?
C36 C31 N2 117.7(3) . . ?
C31 C32 C41 122.6(3) . . ?
C33 C32 C31 117.6(3) . . ?
C33 C32 C41 119.8(3) . . ?
C32 C33 H33 119.3 . . ?
C34 C33 C32 121.4(3) . . ?
C34 C33 H33 119.3 . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.7(3) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.2 . . ?
C34 C35 C36 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C31 C36 C38 122.0(3) . . ?
C35 C36 C31 117.5(3) . . ?
C35 C36 C38 120.4(3) . . ?
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 . . ?
C36 C38 C37 112.3(3) . . ?
C36 C38 H38 107.6 . . ?
C36 C38 C39 111.1(3) . . ?
C37 C38 H38 107.6 . . ?
C37 C38 C39 110.4(4) . . ?
C39 C38 H38 107.6 . . ?
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 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C32 C41 C40 110.9(3) . . ?
C32 C41 H41 107.9 . . ?
C40 C41 H41 107.9 . . ?
C42 C41 C32 110.9(2) . . ?
C42 C41 C40 111.2(3) . . ?
C42 C41 H41 107.9 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N2 C43 H43A 111.3 . . ?
N2 C43 H43B 111.3 . . ?
N2 C43 C44 102.2(2) . . ?
H43A C43 H43B 109.2 . . ?
C44 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
N1 C44 C43 103.2(2) . . ?
N1 C44 H44A 111.1 . . ?
N1 C44 H44B 111.1 . . ?
C43 C44 H44A 111.1 . . ?
C43 C44 H44B 111.1 . . ?
H44A C44 H44B 109.1 . . ?
C46 C45 N1 120.1(3) . . ?
C50 C45 N1 117.8(3) . . ?
C50 C45 C46 122.0(3) . . ?
C45 C46 C55 123.6(3) . . ?
C47 C46 C45 117.4(3) . . ?
C47 C46 C55 119.0(3) . . ?
C46 C47 H47 119.3 . . ?
C48 C47 C46 121.4(3) . . ?
C48 C47 H47 119.3 . . ?
C47 C48 H48 119.9 . . ?
C47 C48 C49 120.2(3) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.4 . . ?
C48 C49 C50 121.3(3) . . ?
C50 C49 H49 119.4 . . ?
C45 C50 C52 122.7(3) . . ?
C49 C50 C45 117.8(3) . . ?
C49 C50 C52 119.6(3) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C50 C52 C51 112.0(3) . . ?
C50 C52 H52 107.7 . . ?
C50 C52 C53 110.3(3) . . ?
C51 C52 H52 107.7 . . ?
C51 C52 C53 111.4(3) . . ?
C53 C52 H52 107.7 . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C55 C54 H54A 109.5 . . ?
C55 C54 H54B 109.5 . . ?
C55 C54 H54C 109.5 . . ?
C46 C55 C54 112.5(3) . . ?
C46 C55 H55 107.7 . . ?
C54 C55 H55 107.7 . . ?
C56 C55 C46 110.4(3) . . ?
C56 C55 C54 110.6(3) . . ?
C56 C55 H55 107.7 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C57 P3 P4 101.13(10) . . ?
C59 P4 P3 100.43(10) . . ?
C58 N5 C61 111.2(2) . . ?
C58 N5 C63 121.5(2) . . ?
C63 N5 C61 118.4(2) . . ?
C58 N6 C62 111.2(2) . . ?
C58 N6 C75 125.8(2) . . ?
C75 N6 C62 115.7(2) . . ?
C60 N7 C88 111.1(2) . . ?
C60 N7 C89 123.5(2) . . ?
C89 N7 C88 115.9(2) . . ?
C60 N8 C87 112.1(2) . . ?
C60 N8 C101 122.9(2) . . ?
C101 N8 C87 120.1(2) . . ?
P3 C57 H57 116.5 . . ?
C58 C57 P3 127.0(2) . . ?
C58 C57 H57 116.5 . . ?
N6 C58 N5 106.1(2) . . ?
C57 C58 N5 123.6(2) . . ?
C57 C58 N6 130.2(3) . . ?
P4 C59 H59 116.2 . . ?
C60 C59 P4 127.6(2) . . ?
C60 C59 H59 116.2 . . ?
N8 C60 N7 106.4(2) . . ?
C59 C60 N7 129.6(2) . . ?
C59 C60 N8 124.1(2) . . ?
N5 C61 H61A 111.2 . . ?
N5 C61 H61B 111.2 . . ?
N5 C61 C62 102.6(2) . . ?
H61A C61 H61B 109.2 . . ?
C62 C61 H61A 111.2 . . ?
C62 C61 H61B 111.2 . . ?
N6 C62 C61 103.1(2) . . ?
N6 C62 H62A 111.1 . . ?
N6 C62 H62B 111.1 . . ?
C61 C62 H62A 111.1 . . ?
C61 C62 H62B 111.1 . . ?
H62A C62 H62B 109.1 . . ?
C64 C63 N5 117.8(3) . . ?
C64 C63 C68 122.2(3) . . ?
C68 C63 N5 119.9(3) . . ?
C63 C64 C73 120.7(3) . . ?
C65 C64 C63 117.5(3) . . ?
C65 C64 C73 121.8(3) . . ?
C64 C65 H65 119.4 . . ?
C66 C65 C64 121.2(3) . . ?
C66 C65 H65 119.4 . . ?
C65 C66 H66 119.8 . . ?
C67 C66 C65 120.3(3) . . ?
C67 C66 H66 119.8 . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.7(3) . . ?
C68 C67 H67 119.2 . . ?
C63 C68 C70 122.6(3) . . ?
C67 C68 C63 117.1(3) . . ?
C67 C68 C70 120.3(3) . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C70 C69 H69A 109.5 . . ?
C70 C69 H69B 109.5 . . ?
C70 C69 H69C 109.5 . . ?
C68 C70 C69 111.0(3) . . ?
C68 C70 H70 107.6 . . ?
C68 C70 C71 111.6(3) . . ?
C69 C70 H70 107.6 . . ?
C71 C70 C69 111.2(3) . . ?
C71 C70 H70 107.6 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C72 H72A 109.5 . . ?
C73 C72 H72B 109.5 . . ?
C73 C72 H72C 109.5 . . ?
C64 C73 C72 113.5(3) . . ?
C64 C73 H73 107.4 . . ?
C64 C73 C74 110.4(3) . . ?
C72 C73 H73 107.4 . . ?
C74 C73 C72 110.5(3) . . ?
C74 C73 H73 107.4 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N6 117.4(3) . . ?
C76 C75 C80 122.3(2) . . ?
C80 C75 N6 120.0(3) . . ?
C75 C76 C85 121.5(3) . . ?
C77 C76 C75 117.9(3) . . ?
C77 C76 C85 120.6(3) . . ?
C76 C77 H77 119.5 . . ?
C78 C77 C76 120.9(3) . . ?
C78 C77 H77 119.5 . . ?
C77 C78 H78 119.9 . . ?
C77 C78 C79 120.2(3) . . ?
C79 C78 H78 119.9 . . ?
C78 C79 H79 119.4 . . ?
C78 C79 C80 121.2(3) . . ?
C80 C79 H79 119.4 . . ?
C75 C80 C82 122.3(3) . . ?
C79 C80 C75 117.5(3) . . ?
C79 C80 C82 120.1(3) . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
C80 C82 C81 111.6(3) . . ?
C80 C82 H82 108.0 . . ?
C80 C82 C83 110.5(3) . . ?
C81 C82 H82 108.0 . . ?
C83 C82 C81 110.5(3) . . ?
C83 C82 H82 108.0 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C85 C84 H84A 109.5 . . ?
C85 C84 H84B 109.5 . . ?
C85 C84 H84C 109.5 . . ?
C76 C85 C84 110.7(3) . . ?
C76 C85 H85 107.9 . . ?
C76 C85 C86 111.7(3) . . ?
C84 C85 H85 107.9 . . ?
C86 C85 C84 110.7(4) . . ?
C86 C85 H85 107.9 . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
N8 C87 H87A 111.4 . . ?
N8 C87 H87B 111.4 . . ?
N8 C87 C88 102.0(2) . . ?
H87A C87 H87B 109.2 . . ?
C88 C87 H87A 111.4 . . ?
C88 C87 H87B 111.4 . . ?
N7 C88 C87 103.3(2) . . ?
N7 C88 H88A 111.1 . . ?
N7 C88 H88B 111.1 . . ?
C87 C88 H88A 111.1 . . ?
C87 C88 H88B 111.1 . . ?
H88A C88 H88B 109.1 . . ?
C90 C89 N7 120.3(3) . . ?
C94 C89 N7 117.5(3) . . ?
C94 C89 C90 122.0(3) . . ?
C89 C90 C99 123.5(3) . . ?
C91 C90 C89 117.2(3) . . ?
C91 C90 C99 119.2(3) . . ?
C90 C91 H91 119.2 . . ?
C92 C91 C90 121.6(3) . . ?
C92 C91 H91 119.2 . . ?
C91 C92 H92 119.8 . . ?
C93 C92 C91 120.4(3) . . ?
C93 C92 H92 119.8 . . ?
C92 C93 H93 119.6 . . ?
C92 C93 C94 120.9(3) . . ?
C94 C93 H93 119.6 . . ?
C89 C94 C93 117.9(3) . . ?
C89 C94 C96 122.6(3) . . ?
C93 C94 C96 119.5(3) . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C96 C95 H95A 109.5 . . ?
C96 C95 H95B 109.5 . . ?
C96 C95 H95C 109.5 . . ?
C94 C96 C95 110.2(3) . . ?
C94 C96 H96 107.8 . . ?
C94 C96 C97 111.3(3) . . ?
C95 C96 H96 107.8 . . ?
C95 C96 C97 111.7(3) . . ?
C97 C96 H96 107.8 . . ?
C96 C97 H97A 109.5 . . ?
C96 C97 H97B 109.5 . . ?
C96 C97 H97C 109.5 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 C98 H98A 109.5 . . ?
C99 C98 H98B 109.5 . . ?
C99 C98 H98C 109.5 . . ?
C90 C99 C98 111.0(3) . . ?
C90 C99 H99 107.6 . . ?
C90 C99 C100 111.8(3) . . ?
C98 C99 H99 107.6 . . ?
C98 C99 C100 111.0(3) . . ?
C100 C99 H99 107.6 . . ?
C99 C100 H10G 109.5 . . ?
C99 C100 H10H 109.5 . . ?
C99 C100 H10I 109.5 . . ?
H10G C100 H10H 109.5 . . ?
H10G C100 H10I 109.5 . . ?
H10H C100 H10I 109.5 . . ?
C102 C101 N8 118.3(3) . . ?
C102 C101 C106 121.9(2) . . ?
C106 C101 N8 119.7(2) . . ?
C101 C102 C111 121.5(3) . . ?
C103 C102 C101 117.9(3) . . ?
C103 C102 C111 120.6(3) . . ?
C102 C103 H103 119.3 . . ?
C104 C103 C102 121.5(3) . . ?
C104 C103 H103 119.3 . . ?
C103 C104 H104 120.1 . . ?
C103 C104 C105 119.7(3) . . ?
C105 C104 H104 120.1 . . ?
C104 C105 H105 119.4 . . ?
C104 C105 C106 121.2(3) . . ?
C106 C105 H105 119.4 . . ?
C101 C106 C108 122.4(2) . . ?
C105 C106 C101 117.7(3) . . ?
C105 C106 C108 119.9(3) . . ?
H10D C107 H10E 109.5 . . ?
H10D C107 H10F 109.5 . . ?
H10E C107 H10F 109.5 . . ?
C108 C107 H10D 109.5 . . ?
C108 C107 H10E 109.5 . . ?
C108 C107 H10F 109.5 . . ?
C106 C108 C107 111.2(2) . . ?
C106 C108 H108 107.8 . . ?
C106 C108 C109 111.1(2) . . ?
C107 C108 H108 107.8 . . ?
C107 C108 C109 111.0(3) . . ?
C109 C108 H108 107.8 . . ?
C108 C109 H10A 109.5 . . ?
C108 C109 H10B 109.5 . . ?
C108 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
H11D C110 H11E 109.5 . . ?
H11D C110 H11F 109.5 . . ?
H11E C110 H11F 109.5 . . ?
C111 C110 H11D 109.5 . . ?
C111 C110 H11E 109.5 . . ?
C111 C110 H11F 109.5 . . ?
C102 C111 H111 108.0 . . ?
C102 C111 C112 109.4(3) . . ?
C110 C111 C102 113.4(3) . . ?
C110 C111 H111 108.0 . . ?
C110 C111 C112 109.8(4) . . ?
C112 C111 H111 108.0 . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 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
P1 P2 2.0685(12) . ?
P1 C1 1.772(3) . ?
P2 C3 1.765(3) . ?
N1 C2 1.395(4) . ?
N1 C44 1.477(4) . ?
N1 C45 1.445(3) . ?
N2 C2 1.399(3) . ?
N2 C31 1.447(4) . ?
N2 C43 1.463(4) . ?
N3 C4 1.406(3) . ?
N3 C5 1.471(4) . ?
N3 C19 1.446(4) . ?
N4 C4 1.395(4) . ?
N4 C6 1.479(4) . ?
N4 C7 1.449(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.362(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.362(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.516(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.395(4) . ?
C7 C12 1.403(4) . ?
C8 C9 1.405(4) . ?
C8 C17 1.532(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.385(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(4) . ?
C12 C14 1.531(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.566(7) . ?
C14 H14 1.0000 . ?
C14 C15 1.523(6) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C16 C17 1.553(5) . ?
C17 H17 1.0000 . ?
C17 C18 1.528(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.415(4) . ?
C19 C24 1.403(5) . ?
C20 C21 1.407(4) . ?
C20 C29 1.531(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.383(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.403(4) . ?
C24 C26 1.526(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.545(5) . ?
C26 H26 1.0000 . ?
C26 C27 1.555(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28 C29 1.526(5) . ?
C29 H29 1.0000 . ?
C29 C30 1.549(5) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.403(4) . ?
C31 C36 1.413(4) . ?
C32 C33 1.402(4) . ?
C32 C41 1.538(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.388(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.386(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.397(4) . ?
C36 C38 1.526(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C37 C38 1.527(5) . ?
C38 H38 1.0000 . ?
C38 C39 1.530(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.540(4) . ?
C41 H41 1.0000 . ?
C41 C42 1.534(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.522(4) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.409(4) . ?
C45 C50 1.401(4) . ?
C46 C47 1.405(4) . ?
C46 C55 1.533(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.375(5) . ?
C48 H48 0.9500 . ?
C48 C49 1.380(5) . ?
C49 H49 0.9500 . ?
C49 C50 1.401(4) . ?
C50 C52 1.519(4) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.537(5) . ?
C52 H52 1.0000 . ?
C52 C53 1.539(5) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C54 C55 1.536(5) . ?
C55 H55 1.0000 . ?
C55 C56 1.527(5) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
P3 P4 2.0689(11) . ?
P3 C57 1.774(3) . ?
P4 C59 1.769(3) . ?
N5 C58 1.409(4) . ?
N5 C61 1.472(4) . ?
N5 C63 1.447(3) . ?
N6 C58 1.394(3) . ?
N6 C62 1.474(4) . ?
N6 C75 1.449(3) . ?
N7 C60 1.401(3) . ?
N7 C88 1.469(4) . ?
N7 C89 1.449(3) . ?
N8 C60 1.396(3) . ?
N8 C87 1.466(4) . ?
N8 C101 1.443(3) . ?
C57 H57 0.9500 . ?
C57 C58 1.361(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.364(4) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.510(4) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.407(4) . ?
C63 C68 1.419(4) . ?
C64 C65 1.403(4) . ?
C64 C73 1.530(5) . ?
C65 H65 0.9500 . ?
C65 C66 1.387(5) . ?
C66 H66 0.9500 . ?
C66 C67 1.376(5) . ?
C67 H67 0.9500 . ?
C67 C68 1.401(4) . ?
C68 C70 1.530(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 C70 1.550(4) . ?
C70 H70 1.0000 . ?
C70 C71 1.541(5) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C72 C73 1.544(5) . ?
C73 H73 1.0000 . ?
C73 C74 1.532(5) . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.406(4) . ?
C75 C80 1.410(4) . ?
C76 C77 1.398(4) . ?
C76 C85 1.530(4) . ?
C77 H77 0.9500 . ?
C77 C78 1.389(5) . ?
C78 H78 0.9500 . ?
C78 C79 1.391(5) . ?
C79 H79 0.9500 . ?
C79 C80 1.398(4) . ?
C80 C82 1.526(4) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 C82 1.544(5) . ?
C82 H82 1.0000 . ?
C82 C83 1.543(5) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 C85 1.547(6) . ?
C85 H85 1.0000 . ?
C85 C86 1.536(5) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C87 C88 1.528(4) . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C89 C90 1.408(4) . ?
C89 C94 1.403(4) . ?
C90 C91 1.406(4) . ?
C90 C99 1.528(5) . ?
C91 H91 0.9500 . ?
C91 C92 1.377(5) . ?
C92 H92 0.9500 . ?
C92 C93 1.376(5) . ?
C93 H93 0.9500 . ?
C93 C94 1.408(4) . ?
C94 C96 1.520(5) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C95 C96 1.538(5) . ?
C96 H96 1.0000 . ?
C96 C97 1.546(6) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C98 C99 1.536(5) . ?
C99 H99 1.0000 . ?
C99 C100 1.547(5) . ?
C100 H10G 0.9800 . ?
C100 H10H 0.9800 . ?
C100 H10I 0.9800 . ?
C101 C102 1.404(4) . ?
C101 C106 1.409(4) . ?
C102 C103 1.399(4) . ?
C102 C111 1.532(4) . ?
C103 H103 0.9500 . ?
C103 C104 1.383(4) . ?
C104 H104 0.9500 . ?
C104 C105 1.391(4) . ?
C105 H105 0.9500 . ?
C105 C106 1.402(4) . ?
C106 C108 1.526(4) . ?
C107 H10D 0.9800 . ?
C107 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 C108 1.537(4) . ?
C108 H108 1.0000 . ?
C108 C109 1.546(4) . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C110 H11D 0.9800 . ?
C110 H11E 0.9800 . ?
C110 H11F 0.9800 . ?
C110 C111 1.527(6) . ?
C111 H111 1.0000 . ?
C111 C112 1.552(6) . ?
C112 H11A 0.9800 . ?
C112 H11B 0.9800 . ?
C112 H11C 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
P1 P2 C3 C4 -179.6(3) . . . . ?
P1 C1 C2 N1 -2.2(5) . . . . ?
P1 C1 C2 N2 177.9(2) . . . . ?
P2 P1 C1 C2 175.3(3) . . . . ?
P2 C3 C4 N3 -179.2(2) . . . . ?
P2 C3 C4 N4 2.0(5) . . . . ?
N1 C45 C46 C47 -177.5(2) . . . . ?
N1 C45 C46 C55 1.2(4) . . . . ?
N1 C45 C50 C49 177.0(2) . . . . ?
N1 C45 C50 C52 -2.4(4) . . . . ?
N2 C31 C32 C33 -175.1(3) . . . . ?
N2 C31 C32 C41 3.6(4) . . . . ?
N2 C31 C36 C35 175.2(3) . . . . ?
N2 C31 C36 C38 -2.4(4) . . . . ?
N2 C43 C44 N1 22.6(3) . . . . ?
N3 C5 C6 N4 -21.2(3) . . . . ?
N3 C19 C20 C21 -176.9(3) . . . . ?
N3 C19 C20 C29 4.2(4) . . . . ?
N3 C19 C24 C23 176.1(3) . . . . ?
N3 C19 C24 C26 -5.0(4) . . . . ?
N4 C7 C8 C9 175.5(3) . . . . ?
N4 C7 C8 C17 -3.4(4) . . . . ?
N4 C7 C12 C11 -175.1(3) . . . . ?
N4 C7 C12 C14 8.7(5) . . . . ?
C2 N1 C44 C43 -19.0(3) . . . . ?
C2 N1 C45 C46 -64.3(4) . . . . ?
C2 N1 C45 C50 119.0(3) . . . . ?
C2 N2 C31 C32 -77.0(4) . . . . ?
C2 N2 C31 C36 105.2(3) . . . . ?
C2 N2 C43 C44 -20.4(4) . . . . ?
C4 N3 C5 C6 19.0(4) . . . . ?
C4 N3 C19 C20 -110.6(3) . . . . ?
C4 N3 C19 C24 72.3(4) . . . . ?
C4 N4 C6 C5 17.8(4) . . . . ?
C4 N4 C7 C8 64.8(4) . . . . ?
C4 N4 C7 C12 -119.6(3) . . . . ?
C5 N3 C4 N4 -8.5(4) . . . . ?
C5 N3 C4 C3 172.4(3) . . . . ?
C5 N3 C19 C20 102.9(3) . . . . ?
C5 N3 C19 C24 -74.2(4) . . . . ?
C6 N4 C4 N3 -6.3(3) . . . . ?
C6 N4 C4 C3 172.7(3) . . . . ?
C6 N4 C7 C8 -79.0(3) . . . . ?
C6 N4 C7 C12 96.6(3) . . . . ?
C7 N4 C4 N3 -151.3(3) . . . . ?
C7 N4 C4 C3 27.7(5) . . . . ?
C7 N4 C6 C5 166.9(3) . . . . ?
C7 C8 C9 C10 -0.6(4) . . . . ?
C7 C8 C17 C16 115.3(3) . . . . ?
C7 C8 C17 C18 -120.0(3) . . . . ?
C7 C12 C14 C13 106.6(4) . . . . ?
C7 C12 C14 C15 -130.2(4) . . . . ?
C8 C7 C12 C11 0.4(4) . . . . ?
C8 C7 C12 C14 -175.8(3) . . . . ?
C8 C9 C10 C11 0.5(5) . . . . ?
C9 C8 C17 C16 -63.7(4) . . . . ?
C9 C8 C17 C18 61.1(4) . . . . ?
C9 C10 C11 C12 0.0(5) . . . . ?
C10 C11 C12 C7 -0.4(5) . . . . ?
C10 C11 C12 C14 175.8(3) . . . . ?
C11 C12 C14 C13 -69.5(4) . . . . ?
C11 C12 C14 C15 53.7(5) . . . . ?
C12 C7 C8 C9 0.1(4) . . . . ?
C12 C7 C8 C17 -178.8(3) . . . . ?
C17 C8 C9 C10 178.4(3) . . . . ?
C19 N3 C4 N4 -157.4(3) . . . . ?
C19 N3 C4 C3 23.5(5) . . . . ?
C19 N3 C5 C6 168.8(3) . . . . ?
C19 C20 C21 C22 0.6(4) . . . . ?
C19 C20 C29 C28 90.7(4) . . . . ?
C19 C20 C29 C30 -145.7(3) . . . . ?
C19 C24 C26 C25 -115.2(4) . . . . ?
C19 C24 C26 C27 120.2(3) . . . . ?
C20 C19 C24 C23 -0.8(4) . . . . ?
C20 C19 C24 C26 178.1(3) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C21 C20 C29 C28 -88.3(4) . . . . ?
C21 C20 C29 C30 35.4(4) . . . . ?
C21 C22 C23 C24 -0.1(5) . . . . ?
C22 C23 C24 C19 0.8(5) . . . . ?
C22 C23 C24 C26 -178.1(3) . . . . ?
C23 C24 C26 C25 63.7(4) . . . . ?
C23 C24 C26 C27 -60.9(4) . . . . ?
C24 C19 C20 C21 0.1(4) . . . . ?
C24 C19 C20 C29 -178.9(3) . . . . ?
C29 C20 C21 C22 179.6(3) . . . . ?
C31 N2 C2 N1 163.6(3) . . . . ?
C31 N2 C2 C1 -16.5(5) . . . . ?
C31 N2 C43 C44 -175.4(3) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C31 C32 C41 C40 121.6(3) . . . . ?
C31 C32 C41 C42 -114.3(3) . . . . ?
C31 C36 C38 C37 -131.2(4) . . . . ?
C31 C36 C38 C39 104.6(4) . . . . ?
C32 C31 C36 C35 -2.6(4) . . . . ?
C32 C31 C36 C38 179.8(3) . . . . ?
C32 C33 C34 C35 -0.6(5) . . . . ?
C33 C32 C41 C40 -59.7(4) . . . . ?
C33 C32 C41 C42 64.4(4) . . . . ?
C33 C34 C35 C36 0.6(5) . . . . ?
C34 C35 C36 C31 0.9(4) . . . . ?
C34 C35 C36 C38 178.6(3) . . . . ?
C35 C36 C38 C37 51.3(4) . . . . ?
C35 C36 C38 C39 -72.9(4) . . . . ?
C36 C31 C32 C33 2.6(4) . . . . ?
C36 C31 C32 C41 -178.6(3) . . . . ?
C41 C32 C33 C34 -179.8(3) . . . . ?
C43 N2 C2 N1 9.2(4) . . . . ?
C43 N2 C2 C1 -170.8(3) . . . . ?
C43 N2 C31 C32 75.2(4) . . . . ?
C43 N2 C31 C36 -102.6(3) . . . . ?
C44 N1 C2 N2 6.8(3) . . . . ?
C44 N1 C2 C1 -173.1(3) . . . . ?
C44 N1 C45 C46 80.3(3) . . . . ?
C44 N1 C45 C50 -96.4(3) . . . . ?
C45 N1 C2 N2 153.1(3) . . . . ?
C45 N1 C2 C1 -26.8(5) . . . . ?
C45 N1 C44 C43 -168.1(3) . . . . ?
C45 C46 C47 C48 0.7(4) . . . . ?
C45 C46 C55 C54 123.2(3) . . . . ?
C45 C46 C55 C56 -112.8(4) . . . . ?
C45 C50 C52 C51 -126.2(3) . . . . ?
C45 C50 C52 C53 109.1(3) . . . . ?
C46 C45 C50 C49 0.3(4) . . . . ?
C46 C45 C50 C52 -179.1(3) . . . . ?
C46 C47 C48 C49 0.2(5) . . . . ?
C47 C46 C55 C54 -58.1(4) . . . . ?
C47 C46 C55 C56 65.9(4) . . . . ?
C47 C48 C49 C50 -0.9(5) . . . . ?
C48 C49 C50 C45 0.6(4) . . . . ?
C48 C49 C50 C52 -179.9(3) . . . . ?
C49 C50 C52 C51 54.4(4) . . . . ?
C49 C50 C52 C53 -70.3(4) . . . . ?
C50 C45 C46 C47 -1.0(4) . . . . ?
C50 C45 C46 C55 177.7(3) . . . . ?
C55 C46 C47 C48 -178.1(3) . . . . ?
P3 P4 C59 C60 -173.4(3) . . . . ?
P3 C57 C58 N5 179.3(2) . . . . ?
P3 C57 C58 N6 -0.5(5) . . . . ?
P4 P3 C57 C58 176.8(3) . . . . ?
P4 C59 C60 N7 2.8(5) . . . . ?
P4 C59 C60 N8 -176.9(2) . . . . ?
N5 C61 C62 N6 23.0(3) . . . . ?
N5 C63 C64 C65 177.6(3) . . . . ?
N5 C63 C64 C73 -4.3(4) . . . . ?
N5 C63 C68 C67 -177.3(3) . . . . ?
N5 C63 C68 C70 2.0(4) . . . . ?
N6 C75 C76 C77 172.1(3) . . . . ?
N6 C75 C76 C85 -9.7(4) . . . . ?
N6 C75 C80 C79 -172.3(3) . . . . ?
N6 C75 C80 C82 8.0(4) . . . . ?
N7 C89 C90 C91 175.7(3) . . . . ?
N7 C89 C90 C99 -4.4(4) . . . . ?
N7 C89 C94 C93 -175.1(2) . . . . ?
N7 C89 C94 C96 4.2(4) . . . . ?
N8 C87 C88 N7 -21.8(3) . . . . ?
N8 C101 C102 C103 -176.1(3) . . . . ?
N8 C101 C102 C111 3.8(4) . . . . ?
N8 C101 C106 C105 175.8(3) . . . . ?
N8 C101 C106 C108 -3.5(4) . . . . ?
C58 N5 C61 C62 -19.9(3) . . . . ?
C58 N5 C63 C64 115.2(3) . . . . ?
C58 N5 C63 C68 -68.0(4) . . . . ?
C58 N6 C62 C61 -20.2(4) . . . . ?
C58 N6 C75 C76 112.7(3) . . . . ?
C58 N6 C75 C80 -72.7(4) . . . . ?
C60 N7 C88 C87 18.4(3) . . . . ?
C60 N7 C89 C90 64.1(4) . . . . ?
C60 N7 C89 C94 -120.7(3) . . . . ?
C60 N8 C87 C88 19.7(3) . . . . ?
C60 N8 C101 C102 -104.9(3) . . . . ?
C60 N8 C101 C106 76.8(4) . . . . ?
C61 N5 C58 N6 8.0(3) . . . . ?
C61 N5 C58 C57 -171.8(3) . . . . ?
C61 N5 C63 C64 -100.2(3) . . . . ?
C61 N5 C63 C68 76.5(4) . . . . ?
C62 N6 C58 N5 8.2(3) . . . . ?
C62 N6 C58 C57 -172.1(3) . . . . ?
C62 N6 C75 C76 -99.9(3) . . . . ?
C62 N6 C75 C80 74.7(3) . . . . ?
C63 N5 C58 N6 154.8(3) . . . . ?
C63 N5 C58 C57 -25.0(4) . . . . ?
C63 N5 C61 C62 -167.9(3) . . . . ?
C63 C64 C65 C66 -0.7(4) . . . . ?
C63 C64 C73 C72 149.4(3) . . . . ?
C63 C64 C73 C74 -85.8(4) . . . . ?
C63 C68 C70 C69 -117.3(3) . . . . ?
C63 C68 C70 C71 118.0(3) . . . . ?
C64 C63 C68 C67 -0.6(4) . . . . ?
C64 C63 C68 C70 178.6(3) . . . . ?
C64 C65 C66 C67 0.3(5) . . . . ?
C65 C64 C73 C72 -32.6(4) . . . . ?
C65 C64 C73 C74 92.2(4) . . . . ?
C65 C66 C67 C68 -0.1(5) . . . . ?
C66 C67 C68 C63 0.2(5) . . . . ?
C66 C67 C68 C70 -179.0(3) . . . . ?
C67 C68 C70 C69 62.0(4) . . . . ?
C67 C68 C70 C71 -62.7(4) . . . . ?
C68 C63 C64 C65 0.9(4) . . . . ?
C68 C63 C64 C73 179.0(3) . . . . ?
C73 C64 C65 C66 -178.8(3) . . . . ?
C75 N6 C58 N5 156.8(3) . . . . ?
C75 N6 C58 C57 -23.4(5) . . . . ?
C75 N6 C62 C61 -172.2(3) . . . . ?
C75 C76 C77 C78 0.6(4) . . . . ?
C75 C76 C85 C84 105.8(4) . . . . ?
C75 C76 C85 C86 -130.5(3) . . . . ?
C75 C80 C82 C81 -119.7(3) . . . . ?
C75 C80 C82 C83 116.9(3) . . . . ?
C76 C75 C80 C79 2.1(4) . . . . ?
C76 C75 C80 C82 -177.6(3) . . . . ?
C76 C77 C78 C79 1.5(5) . . . . ?
C77 C76 C85 C84 -76.2(4) . . . . ?
C77 C76 C85 C86 47.6(4) . . . . ?
C77 C78 C79 C80 -1.8(5) . . . . ?
C78 C79 C80 C75 0.1(4) . . . . ?
C78 C79 C80 C82 179.8(3) . . . . ?
C79 C80 C82 C81 60.6(4) . . . . ?
C79 C80 C82 C83 -62.8(4) . . . . ?
C80 C75 C76 C77 -2.4(4) . . . . ?
C80 C75 C76 C85 175.8(3) . . . . ?
C85 C76 C77 C78 -177.6(3) . . . . ?
C87 N8 C60 N7 -9.0(3) . . . . ?
C87 N8 C60 C59 170.8(3) . . . . ?
C87 N8 C101 C102 101.9(3) . . . . ?
C87 N8 C101 C106 -76.5(4) . . . . ?
C88 N7 C60 N8 -6.6(3) . . . . ?
C88 N7 C60 C59 173.6(3) . . . . ?
C88 N7 C89 C90 -79.0(3) . . . . ?
C88 N7 C89 C94 96.2(3) . . . . ?
C89 N7 C60 N8 -151.3(3) . . . . ?
C89 N7 C60 C59 29.0(5) . . . . ?
C89 N7 C88 C87 166.0(3) . . . . ?
C89 C90 C91 C92 -1.0(4) . . . . ?
C89 C90 C99 C98 114.3(4) . . . . ?
C89 C90 C99 C100 -121.2(3) . . . . ?
C89 C94 C96 C95 -111.3(3) . . . . ?
C89 C94 C96 C97 124.2(3) . . . . ?
C90 C89 C94 C93 0.1(4) . . . . ?
C90 C89 C94 C96 179.4(3) . . . . ?
C90 C91 C92 C93 0.6(5) . . . . ?
C91 C90 C99 C98 -65.8(4) . . . . ?
C91 C90 C99 C100 58.7(4) . . . . ?
C91 C92 C93 C94 0.2(5) . . . . ?
C92 C93 C94 C89 -0.5(4) . . . . ?
C92 C93 C94 C96 -179.9(3) . . . . ?
C93 C94 C96 C95 68.1(4) . . . . ?
C93 C94 C96 C97 -56.5(4) . . . . ?
C94 C89 C90 C91 0.7(4) . . . . ?
C94 C89 C90 C99 -179.4(3) . . . . ?
C99 C90 C91 C92 179.0(3) . . . . ?
C101 N8 C60 N7 -164.1(2) . . . . ?
C101 N8 C60 C59 15.7(4) . . . . ?
C101 N8 C87 C88 175.6(3) . . . . ?
C101 C102 C103 C104 -0.4(5) . . . . ?
C101 C102 C111 C110 -131.6(4) . . . . ?
C101 C102 C111 C112 105.4(4) . . . . ?
C101 C106 C108 C107 115.2(3) . . . . ?
C101 C106 C108 C109 -120.6(3) . . . . ?
C102 C101 C106 C105 -2.5(4) . . . . ?
C102 C101 C106 C108 178.2(3) . . . . ?
C102 C103 C104 C105 -1.1(5) . . . . ?
C103 C102 C111 C110 48.2(5) . . . . ?
C103 C102 C111 C112 -74.8(4) . . . . ?
C103 C104 C105 C106 0.8(5) . . . . ?
C104 C105 C106 C101 1.0(4) . . . . ?
C104 C105 C106 C108 -179.8(3) . . . . ?
C105 C106 C108 C107 -64.0(4) . . . . ?
C105 C106 C108 C109 60.1(4) . . . . ?
C106 C101 C102 C103 2.2(4) . . . . ?
C106 C101 C102 C111 -177.9(3) . . . . ?
C111 C102 C103 C104 179.8(3) . . . . ?
