#------------------------------------------------------------------------------
#$Date: 2023-11-06 08:55:41 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287309 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/98/1569857.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_1569857
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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 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                90
_cell_angle_beta                 94.360(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.7687(5)
_cell_length_b                   13.0866(5)
_cell_length_c                   36.6199(17)
_cell_measurement_reflns_used    21588
_cell_measurement_temperature    151(1)
_cell_measurement_theta_max      30.1780
_cell_measurement_theta_min      2.7540
_cell_volume                     5145.7(4)
_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      151(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -58.00 -31.00   0.15   25.00    --    0.00 -77.00  60.00  180
  2  ω      1.00  26.05   0.15   25.00    --    0.00 -77.00  60.00  167
  3  ω    -17.00  20.05   0.15   25.00    --    0.00  38.00 -30.00  247
  4  ω     27.00  52.05   0.15   25.00    --    0.00  38.00 -30.00  167
  5  ω    -76.00 -28.90   0.15   25.00    --    0.00 -19.00   0.00  314
  6  ω    -25.00  11.00   0.15   25.00    --    0.00 -19.00   0.00  240
  7  ω     -2.00  24.10   0.15   25.00    --    0.00  57.00-120.00  174
  8  ω     40.00  76.00   0.15   25.00    --    0.00  57.00-120.00  240
  9  ω    -76.00 -51.85   0.15   25.00    --    0.00 -82.00 -60.00  161
 10  ω      3.00  28.05   0.15   25.00    --    0.00 -82.00 -60.00  167
 11  ω    -18.00   8.10   0.15   25.00    --    0.00  44.00  82.57  174
;
_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      0.0217893000
_diffrn_orient_matrix_UB_12      -0.0010106000
_diffrn_orient_matrix_UB_13      -0.0177903000
_diffrn_orient_matrix_UB_21      0.0147261000
_diffrn_orient_matrix_UB_22      -0.0525590000
_diffrn_orient_matrix_UB_23      0.0021760000
_diffrn_orient_matrix_UB_31      -0.0606363000
_diffrn_orient_matrix_UB_32      -0.0131095000
_diffrn_orient_matrix_UB_33      -0.0074865000
_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  0.0691
_diffrn_reflns_av_unetI/netI     0.0585
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.898
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            65194
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.927
_diffrn_reflns_theta_min         2.548
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.124
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81837
_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 orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_description       block
_exptl_crystal_F_000             1888
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         13404
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0483P)²+2.0792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1109
_refine_ls_wR_factor_ref         0.1186
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9548
_reflns_number_total             13404
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc04506d2.cif
_cod_data_source_block           Z-2b
_cod_depositor_comments
'Adding full bibliography for 1569855--1569860.cif.'
_cod_database_code               1569857
_shelx_shelxl_version_number     2014/7
_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   0.999
_shelx_estimated_absorpt_t_min   0.998
_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:
 C16(H16), C19(H19), C28(H28), C31(H31), C40(H40), C43(H43), C52(H52), C55(H55)
2.b Secondary CH2 refined with riding coordinates:
 C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B), C8(H8A,H8B)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C3(H3), C11(H11), C12(H12), C13(H13), C23(H23), C24(H24), C25(H25),
 C35(H35), C36(H36), C37(H37), C47(H47), C48(H48), C49(H49)
2.d Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C20(H20A,H20B,
 H20C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C32(H32A,
 H32B,H32C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C53(H53A,H53B,H53C), C54(H54A,H54B,
 H54C), C56(H56A,H56B,H56C)
;
_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 1.900
_oxdiff_exptl_absorpt_empirical_full_min 0.904
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.18546(4) 0.53600(3) 0.39619(2) 0.01870(9) Uani 1 1 d . . . . .
P2 P 0.24507(4) 0.41124(3) 0.42693(2) 0.01833(9) Uani 1 1 d . . . . .
N1 N 0.21788(12) 0.72032(10) 0.33570(4) 0.0161(3) Uani 1 1 d . . . . .
N2 N 0.30221(12) 0.61664(10) 0.29560(3) 0.0168(3) Uani 1 1 d . . . . .
N3 N 0.36031(11) 0.18789(10) 0.44101(4) 0.0169(3) Uani 1 1 d . . . . .
N4 N 0.54196(11) 0.22389(10) 0.41819(4) 0.0176(3) Uani 1 1 d . . . . .
C1 C 0.26112(14) 0.53994(12) 0.35450(4) 0.0163(3) Uani 1 1 d . . . . .
H1 H 0.3065 0.4810 0.3483 0.020 Uiso 1 1 calc R U . . .
C2 C 0.25929(13) 0.62062(12) 0.33073(4) 0.0150(3) Uani 1 1 d . . . . .
C3 C 0.37990(14) 0.35553(12) 0.41024(4) 0.0168(3) Uani 1 1 d . . . . .
H3 H 0.4227 0.3913 0.3924 0.020 Uiso 1 1 calc R U . . .
C4 C 0.42404(13) 0.26201(12) 0.42240(4) 0.0157(3) Uani 1 1 d . . . . .
C5 C 0.43503(15) 0.09400(13) 0.44519(5) 0.0247(4) Uani 1 1 d . . . . .
H5A H 0.4069 0.0425 0.4266 0.030 Uiso 1 1 calc R U . . .
H5B H 0.4306 0.0641 0.4699 0.030 Uiso 1 1 calc R U . . .
C6 C 0.56608(15) 0.13114(13) 0.43949(5) 0.0225(3) Uani 1 1 d . . . . .
H6A H 0.6134 0.1460 0.4631 0.027 Uiso 1 1 calc R U . . .
H6B H 0.6124 0.0804 0.4258 0.027 Uiso 1 1 calc R U . . .
C7 C 0.25495(16) 0.78621(12) 0.30587(4) 0.0212(3) Uani 1 1 d . . . . .
H7A H 0.3348 0.8212 0.3127 0.025 Uiso 1 1 calc R U . . .
H7B H 0.1902 0.8379 0.2990 0.025 Uiso 1 1 calc R U . . .
C8 C 0.26799(15) 0.71008(12) 0.27516(4) 0.0205(3) Uani 1 1 d . . . . .
H8A H 0.1886 0.7016 0.2600 0.025 Uiso 1 1 calc R U . . .
H8B H 0.3340 0.7309 0.2593 0.025 Uiso 1 1 calc R U . . .
C9 C 0.21233(14) 0.76771(11) 0.37123(4) 0.0163(3) Uani 1 1 d . . . . .
C10 C 0.32161(14) 0.78296(12) 0.39412(5) 0.0195(3) Uani 1 1 d . . . . .
C11 C 0.31052(16) 0.83187(13) 0.42758(5) 0.0247(4) Uani 1 1 d . . . . .
H11 H 0.3825 0.8410 0.4439 0.030 Uiso 1 1 calc R U . . .
C12 C 0.19627(17) 0.86749(14) 0.43753(5) 0.0272(4) Uani 1 1 d . . . . .
H12 H 0.1905 0.9004 0.4605 0.033 Uiso 1 1 calc R U . . .
C13 C 0.09030(16) 0.85474(13) 0.41373(5) 0.0231(3) Uani 1 1 d . . . . .
H13 H 0.0128 0.8806 0.4204 0.028 Uiso 1 1 calc R U . . .
C14 C 0.09588(14) 0.80472(12) 0.38029(4) 0.0179(3) Uani 1 1 d . . . . .
C15 C -0.0816(2) 0.68894(17) 0.35779(8) 0.0517(7) Uani 1 1 d . . . . .
H15A H -0.0216 0.6347 0.3536 0.077 Uiso 1 1 calc R U . . .
H15B H -0.1533 0.6831 0.3397 0.077 Uiso 1 1 calc R U . . .
H15C H -0.1098 0.6822 0.3825 0.077 Uiso 1 1 calc R U . . .
C16 C -0.02018(14) 0.79233(13) 0.35395(5) 0.0224(3) Uani 1 1 d . . . . .
H16 H 0.0079 0.7958 0.3286 0.027 Uiso 1 1 calc R U . . .
C17 C -0.11398(17) 0.87845(16) 0.35734(6) 0.0346(4) Uani 1 1 d . . . . .
H17A H -0.1501 0.8735 0.3810 0.052 Uiso 1 1 calc R U . . .
H17B H -0.1802 0.8728 0.3376 0.052 Uiso 1 1 calc R U . . .
H17C H -0.0719 0.9445 0.3556 0.052 Uiso 1 1 calc R U . . .
C18 C 0.51391(18) 0.67731(17) 0.41104(6) 0.0400(5) Uani 1 1 d . . . . .
H18A H 0.5277 0.7112 0.4349 0.060 Uiso 1 1 calc R U . . .
H18B H 0.5940 0.6557 0.4026 0.060 Uiso 1 1 calc R U . . .
H18C H 0.4606 0.6174 0.4134 0.060 Uiso 1 1 calc R U . . .
C19 C 0.45036(15) 0.75194(14) 0.38323(5) 0.0259(4) Uani 1 1 d . . . . .
H19 H 0.4391 0.7160 0.3591 0.031 Uiso 1 1 calc R U . . .
C20 C 0.53178(18) 0.84636(17) 0.37818(7) 0.0416(5) Uani 1 1 d . . . . .
H20A H 0.4904 0.8913 0.3596 0.062 Uiso 1 1 calc R U . . .
H20B H 0.6126 0.8249 0.3702 0.062 Uiso 1 1 calc R U . . .
H20C H 0.5443 0.8832 0.4015 0.062 Uiso 1 1 calc R U . . .
C21 C 0.31232(14) 0.52275(12) 0.27581(4) 0.0178(3) Uani 1 1 d . . . . .
C22 C 0.20518(15) 0.46770(13) 0.26353(4) 0.0212(3) Uani 1 1 d . . . . .
C23 C 0.22129(18) 0.37822(15) 0.24349(5) 0.0305(4) Uani 1 1 d . . . . .
H23 H 0.1506 0.3382 0.2357 0.037 Uiso 1 1 calc R U . . .
C24 C 0.33806(19) 0.34710(15) 0.23489(5) 0.0345(4) Uani 1 1 d . . . . .
H24 H 0.3469 0.2864 0.2211 0.041 Uiso 1 1 calc R U . . .
C25 C 0.44269(17) 0.40420(15) 0.24633(5) 0.0303(4) Uani 1 1 d . . . . .
H25 H 0.5223 0.3829 0.2398 0.036 Uiso 1 1 calc R U . . .
C26 C 0.43246(15) 0.49215(13) 0.26729(4) 0.0216(3) Uani 1 1 d . . . . .
C27 C 0.58157(17) 0.53334(16) 0.32191(5) 0.0332(4) Uani 1 1 d . . . . .
H27A H 0.6085 0.4621 0.3250 0.050 Uiso 1 1 calc R U . . .
H27B H 0.5093 0.5454 0.3361 0.050 Uiso 1 1 calc R U . . .
H27C H 0.6497 0.5789 0.3307 0.050 Uiso 1 1 calc R U . . .
C28 C 0.54590(15) 0.55463(15) 0.28132(5) 0.0276(4) Uani 1 1 d . . . . .
H28 H 0.5223 0.6284 0.2791 0.033 Uiso 1 1 calc R U . . .
C29 C 0.65938(18) 0.5383(2) 0.25902(7) 0.0484(6) Uani 1 1 d . . . . .
H29A H 0.7245 0.5876 0.2669 0.073 Uiso 1 1 calc R U . . .
H29B H 0.6348 0.5482 0.2329 0.073 Uiso 1 1 calc R U . . .
H29C H 0.6912 0.4687 0.2630 0.073 Uiso 1 1 calc R U . . .
C30 C 0.00018(18) 0.42516(17) 0.29023(6) 0.0382(5) Uani 1 1 d . . . . .
H30A H -0.0817 0.4531 0.2947 0.057 Uiso 1 1 calc R U . . .
H30B H 0.0456 0.4084 0.3137 0.057 Uiso 1 1 calc R U . . .
H30C H -0.0105 0.3632 0.2753 0.057 Uiso 1 1 calc R U . . .
C31 C 0.07386(15) 0.50442(14) 0.26999(5) 0.0234(3) Uani 1 1 d . . . . .
H31 H 0.0816 0.5674 0.2854 0.028 Uiso 1 1 calc R U . . .
C32 C 0.00356(16) 0.53310(17) 0.23316(5) 0.0327(4) Uani 1 1 d . . . . .
H32A H -0.0080 0.4719 0.2179 0.049 Uiso 1 1 calc R U . . .
H32B H 0.0519 0.5838 0.2206 0.049 Uiso 1 1 calc R U . . .
H32C H -0.0779 0.5619 0.2376 0.049 Uiso 1 1 calc R U . . .
C33 C 0.22656(14) 0.17281(12) 0.43569(4) 0.0169(3) Uani 1 1 d . . . . .
C34 C 0.15881(15) 0.17089(13) 0.46699(5) 0.0209(3) Uani 1 1 d . . . . .
C35 C 0.03119(16) 0.15080(14) 0.46236(5) 0.0281(4) Uani 1 1 d . . . . .
H35 H -0.0158 0.1475 0.4833 0.034 Uiso 1 1 calc R U . . .
C36 C -0.02807(15) 0.13569(15) 0.42795(5) 0.0294(4) Uani 1 1 d . . . . .
H36 H -0.1154 0.1240 0.4253 0.035 Uiso 1 1 calc R U . . .
C37 C 0.04033(15) 0.13766(14) 0.39736(5) 0.0258(4) Uani 1 1 d . . . . .
H37 H -0.0011 0.1276 0.3738 0.031 Uiso 1 1 calc R U . . .
C38 C 0.16907(14) 0.15411(12) 0.40049(4) 0.0192(3) Uani 1 1 d . . . . .
C39 C 0.23542(18) 0.04082(14) 0.34978(5) 0.0278(4) Uani 1 1 d . . . . .
H39A H 0.1490 0.0228 0.3421 0.042 Uiso 1 1 calc R U . . .
H39B H 0.2689 -0.0078 0.3683 0.042 Uiso 1 1 calc R U . . .
H39C H 0.2855 0.0383 0.3285 0.042 Uiso 1 1 calc R U . . .
C40 C 0.23993(15) 0.14935(13) 0.36597(4) 0.0206(3) Uani 1 1 d . . . . .
H40 H 0.3290 0.1666 0.3730 0.025 Uiso 1 1 calc R U . . .
C41 C 0.18951(18) 0.22747(14) 0.33741(5) 0.0307(4) Uani 1 1 d . . . . .
H41A H 0.2385 0.2242 0.3160 0.046 Uiso 1 1 calc R U . . .
H41B H 0.1956 0.2962 0.3480 0.046 Uiso 1 1 calc R U . . .
H41C H 0.1022 0.2120 0.3300 0.046 Uiso 1 1 calc R U . . .
C42 C 0.1506(2) 0.27551(17) 0.52471(6) 0.0375(5) Uani 1 1 d . . . . .
H42A H 0.1430 0.3363 0.5091 0.056 Uiso 1 1 calc R U . . .
H42B H 0.1973 0.2928 0.5479 0.056 Uiso 1 1 calc R U . . .
H42C H 0.0673 0.2512 0.5296 0.056 Uiso 1 1 calc R U . . .
C43 C 0.21929(16) 0.19146(16) 0.50532(5) 0.0283(4) Uani 1 1 d . . . . .
H43 H 0.3064 0.2154 0.5028 0.034 Uiso 1 1 calc R U . . .
C44 C 0.2260(2) 0.09307(18) 0.52819(6) 0.0418(5) Uani 1 1 d . . . . .
H44A H 0.1418 0.0663 0.5301 0.063 Uiso 1 1 calc R U . . .
H44B H 0.2644 0.1079 0.5527 0.063 Uiso 1 1 calc R U . . .
H44C H 0.2761 0.0421 0.5163 0.063 Uiso 1 1 calc R U . . .
C45 C 0.64481(13) 0.28129(12) 0.40578(4) 0.0171(3) Uani 1 1 d . . . . .
C46 C 0.68291(14) 0.25876(13) 0.37081(4) 0.0208(3) Uani 1 1 d . . . . .
C47 C 0.78561(16) 0.31065(15) 0.35905(5) 0.0279(4) Uani 1 1 d . . . . .
H47 H 0.8128 0.2968 0.3355 0.034 Uiso 1 1 calc R U . . .
C48 C 0.84860(17) 0.38236(16) 0.38140(5) 0.0326(4) Uani 1 1 d . . . . .
H48 H 0.9180 0.4176 0.3730 0.039 Uiso 1 1 calc R U . . .
C49 C 0.81077(17) 0.40265(15) 0.41581(5) 0.0313(4) Uani 1 1 d . . . . .
H49 H 0.8550 0.4518 0.4308 0.038 Uiso 1 1 calc R U . . .
C50 C 0.70859(15) 0.35238(13) 0.42917(4) 0.0219(3) Uani 1 1 d . . . . .
C51 C 0.7800(2) 0.3436(2) 0.49604(6) 0.0449(5) Uani 1 1 d . . . . .
H51A H 0.7996 0.2710 0.4932 0.067 Uiso 1 1 calc R U . . .
H51B H 0.7547 0.3558 0.5208 0.067 Uiso 1 1 calc R U . . .
H51C H 0.8538 0.3847 0.4921 0.067 Uiso 1 1 calc R U . . .
C52 C 0.67345(17) 0.37348(14) 0.46793(5) 0.0260(4) Uani 1 1 d . . . . .
H52 H 0.5997 0.3300 0.4724 0.031 Uiso 1 1 calc R U . . .
C53 C 0.6368(2) 0.48499(16) 0.47303(6) 0.0406(5) Uani 1 1 d . . . . .
H53A H 0.7055 0.5295 0.4670 0.061 Uiso 1 1 calc R U . . .
H53B H 0.6186 0.4963 0.4985 0.061 Uiso 1 1 calc R U . . .
H53C H 0.5626 0.5007 0.4568 0.061 Uiso 1 1 calc R U . . .
C54 C 0.5346(2) 0.23441(17) 0.31546(6) 0.0392(5) Uani 1 1 d . . . . .
H54A H 0.5888 0.2743 0.3005 0.059 Uiso 1 1 calc R U . . .
H54B H 0.4752 0.2801 0.3262 0.059 Uiso 1 1 calc R U . . .
H54C H 0.4892 0.1834 0.3001 0.059 Uiso 1 1 calc R U . . .
C55 C 0.61380(16) 0.18048(14) 0.34605(5) 0.0259(4) Uani 1 1 d . . . . .
H55 H 0.5562 0.1418 0.3612 0.031 Uiso 1 1 calc R U . . .
C56 C 0.7018(2) 0.10346(19) 0.33024(7) 0.0517(6) Uani 1 1 d . . . . .
H56A H 0.6531 0.0526 0.3157 0.078 Uiso 1 1 calc R U . . .
H56B H 0.7510 0.0693 0.3503 0.078 Uiso 1 1 calc R U . . .
H56C H 0.7577 0.1391 0.3146 0.078 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 110.31(5) . . ?
C3 P2 P1 111.53(5) . . ?
C2 N1 C7 110.11(12) . . ?
C2 N1 C9 123.63(12) . . ?
C9 N1 C7 116.67(12) . . ?
C2 N2 C8 110.49(12) . . ?
C2 N2 C21 122.60(13) . . ?
C21 N2 C8 118.84(12) . . ?
C4 N3 C5 110.25(12) . . ?
C4 N3 C33 123.27(12) . . ?
C33 N3 C5 115.45(12) . . ?
C4 N4 C6 111.65(13) . . ?
C4 N4 C45 125.55(13) . . ?
C45 N4 C6 119.60(12) . . ?
P1 C1 H1 117.2 . . ?
C2 C1 P1 125.54(12) . . ?
C2 C1 H1 117.2 . . ?
N1 C2 N2 106.61(13) . . ?
C1 C2 N1 128.91(14) . . ?
C1 C2 N2 124.49(14) . . ?
P2 C3 H3 119.1 . . ?
C4 C3 P2 121.75(12) . . ?
C4 C3 H3 119.1 . . ?
N4 C4 N3 107.05(13) . . ?
C3 C4 N3 127.31(14) . . ?
C3 C4 N4 125.63(14) . . ?
N3 C5 H5A 111.2 . . ?
N3 C5 H5B 111.2 . . ?
N3 C5 C6 102.99(13) . . ?
H5A C5 H5B 109.1 . . ?
C6 C5 H5A 111.2 . . ?
C6 C5 H5B 111.2 . . ?
N4 C6 C5 102.14(12) . . ?
N4 C6 H6A 111.3 . . ?
N4 C6 H6B 111.3 . . ?
C5 C6 H6A 111.3 . . ?
C5 C6 H6B 111.3 . . ?
H6A C6 H6B 109.2 . . ?
N1 C7 H7A 111.3 . . ?
N1 C7 H7B 111.3 . . ?
N1 C7 C8 102.19(13) . . ?
H7A C7 H7B 109.2 . . ?
C8 C7 H7A 111.3 . . ?
C8 C7 H7B 111.3 . . ?
N2 C8 C7 101.73(12) . . ?
N2 C8 H8A 111.4 . . ?
N2 C8 H8B 111.4 . . ?
C7 C8 H8A 111.4 . . ?
C7 C8 H8B 111.4 . . ?
H8A C8 H8B 109.3 . . ?
C10 C9 N1 120.46(14) . . ?
C10 C9 C14 122.08(14) . . ?
C14 C9 N1 117.26(13) . . ?
C9 C10 C19 122.83(15) . . ?
C11 C10 C9 117.70(15) . . ?
C11 C10 C19 119.43(14) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.36(15) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.71(16) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 119.4 . . ?
C12 C13 C14 121.20(16) . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C16 121.03(14) . . ?
C13 C14 C9 117.87(14) . . ?
C13 C14 C16 121.09(14) . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C14 C16 H16 106.9 . . ?
C15 C16 C14 112.20(15) . . ?
C15 C16 H16 106.9 . . ?
C15 C16 C17 110.80(16) . . ?
C17 C16 C14 112.66(14) . . ?
C17 C16 H16 106.9 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
C10 C19 C18 111.35(16) . . ?
C10 C19 H19 107.7 . . ?
C10 C19 C20 110.85(15) . . ?
C18 C19 H19 107.7 . . ?
C18 C19 C20 111.25(15) . . ?
C20 C19 H19 107.7 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 N2 120.59(14) . . ?
C22 C21 C26 121.87(15) . . ?
C26 C21 N2 117.42(14) . . ?
C21 C22 C31 122.42(15) . . ?
C23 C22 C21 117.73(16) . . ?
C23 C22 C31 119.80(15) . . ?
C22 C23 H23 119.4 . . ?
C24 C23 C22 121.17(17) . . ?
C24 C23 H23 119.4 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.28(17) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 119.5 . . ?
C24 C25 C26 120.95(17) . . ?
C26 C25 H25 119.5 . . ?
C21 C26 C28 119.81(15) . . ?
C25 C26 C21 117.94(16) . . ?
C25 C26 C28 122.25(15) . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C26 C28 C27 111.37(15) . . ?
C26 C28 H28 107.3 . . ?
C26 C28 C29 113.29(17) . . ?
C27 C28 H28 107.3 . . ?
C27 C28 C29 109.86(16) . . ?
C29 C28 H28 107.3 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C22 C31 C30 112.42(15) . . ?
C22 C31 H31 108.0 . . ?
C22 C31 C32 109.86(14) . . ?
C30 C31 H31 108.0 . . ?
C30 C31 C32 110.50(15) . . ?
C32 C31 H31 108.0 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 N3 117.67(13) . . ?
C34 C33 C38 121.62(14) . . ?
C38 C33 N3 120.58(14) . . ?
C33 C34 C43 122.38(14) . . ?
C35 C34 C33 118.12(15) . . ?
C35 C34 C43 119.50(15) . . ?
C34 C35 H35 119.4 . . ?
C36 C35 C34 121.29(16) . . ?
C36 C35 H35 119.4 . . ?
C35 C36 H36 120.1 . . ?
C35 C36 C37 119.78(15) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.38(16) . . ?
C38 C37 H37 119.3 . . ?
C33 C38 C40 123.53(14) . . ?
C37 C38 C33 117.74(15) . . ?
C37 C38 C40 118.72(14) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 C39 H39A 109.5 . . ?
C40 C39 H39B 109.5 . . ?
C40 C39 H39C 109.5 . . ?
C38 C40 C39 110.72(14) . . ?
C38 C40 H40 108.0 . . ?
C38 C40 C41 111.37(14) . . ?
C39 C40 H40 108.0 . . ?
C41 C40 C39 110.72(14) . . ?
C41 C40 H40 108.0 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C43 C42 H42A 109.5 . . ?
C43 C42 H42B 109.5 . . ?
C43 C42 H42C 109.5 . . ?
C34 C43 C42 111.47(15) . . ?
C34 C43 H43 107.9 . . ?
C34 C43 C44 110.68(16) . . ?
C42 C43 H43 107.9 . . ?
C42 C43 C44 110.74(16) . . ?
C44 C43 H43 107.9 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N4 117.58(14) . . ?
C46 C45 C50 122.03(14) . . ?
C50 C45 N4 120.27(14) . . ?
C45 C46 C55 121.33(15) . . ?
C47 C46 C45 118.23(15) . . ?
C47 C46 C55 120.45(16) . . ?
C46 C47 H47 119.6 . . ?
C48 C47 C46 120.73(17) . . ?
C48 C47 H47 119.6 . . ?
C47 C48 H48 119.9 . . ?
C49 C48 C47 120.26(17) . . ?
C49 C48 H48 119.9 . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.52(17) . . ?
C50 C49 H49 119.2 . . ?
C45 C50 C52 122.89(15) . . ?
C49 C50 C45 117.22(16) . . ?
C49 C50 C52 119.86(15) . . ?
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 110.70(16) . . ?
C50 C52 H52 107.9 . . ?
C50 C52 C53 111.87(15) . . ?
C51 C52 H52 107.9 . . ?
C53 C52 C51 110.45(16) . . ?
C53 C52 H52 107.9 . . ?
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 110.22(15) . . ?
C46 C55 H55 107.8 . . ?
C46 C55 C56 112.36(15) . . ?
C54 C55 H55 107.8 . . ?
C56 C55 C54 110.76(17) . . ?
C56 C55 H55 107.8 . . ?
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 . . ?
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 2.0580(6) . ?
P1 C1 1.7848(16) . ?
P2 C3 1.7744(16) . ?
N1 C2 1.3952(19) . ?
N1 C7 1.470(2) . ?
N1 C9 1.447(2) . ?
N2 C2 1.4007(19) . ?
N2 C8 1.4659(19) . ?
N2 C21 1.435(2) . ?
N3 C4 1.3955(19) . ?
N3 C5 1.470(2) . ?
N3 C33 1.4521(19) . ?
N4 C4 1.3837(19) . ?
N4 C6 1.455(2) . ?
N4 C45 1.4402(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.375(2) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.522(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.517(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.406(2) . ?
C9 C14 1.407(2) . ?
C10 C11 1.396(2) . ?
C10 C19 1.527(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.390(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.392(2) . ?
C13 H13 0.9500 . ?
C13 C14 1.394(2) . ?
C14 C16 1.528(2) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C15 C16 1.517(3) . ?
C16 H16 1.0000 . ?
C16 C17 1.525(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C18 C19 1.534(3) . ?
C19 H19 1.0000 . ?
C19 C20 1.534(3) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.405(2) . ?
C21 C26 1.412(2) . ?
C22 C23 1.400(2) . ?
C22 C31 1.529(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.381(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(2) . ?
C26 C28 1.526(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.532(3) . ?
C28 H28 1.0000 . ?
C28 C29 1.535(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.531(3) . ?
C31 H31 1.0000 . ?
C31 C32 1.542(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.405(2) . ?
C33 C38 1.409(2) . ?
C34 C35 1.397(2) . ?
C34 C43 1.526(2) . ?
C35 H35 0.9500 . ?
C35 C36 1.383(3) . ?
C36 H36 0.9500 . ?
C36 C37 1.387(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.399(2) . ?
C38 C40 1.527(2) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 C40 1.538(2) . ?
C40 H40 1.0000 . ?
C40 C41 1.532(2) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 C43 1.530(3) . ?
C43 H43 1.0000 . ?
C43 C44 1.535(3) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.405(2) . ?
C45 C50 1.408(2) . ?
C46 C47 1.394(2) . ?
C46 C55 1.524(2) . ?
C47 H47 0.9500 . ?
C47 C48 1.388(3) . ?
C48 H48 0.9500 . ?
C48 C49 1.379(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.402(2) . ?
C50 C52 1.522(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.533(3) . ?
C52 H52 1.0000 . ?
C52 C53 1.527(3) . ?
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 1.528(2) . ?
C55 H55 1.0000 . ?
C55 C56 1.527(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 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 -168.85(11) . . . . ?
P1 C1 C2 N1 11.3(2) . . . . ?
P1 C1 C2 N2 -169.42(11) . . . . ?
P2 P1 C1 C2 -168.48(12) . . . . ?
P2 C3 C4 N3 16.9(2) . . . . ?
P2 C3 C4 N4 -163.24(12) . . . . ?
N1 C7 C8 N2 -28.72(15) . . . . ?
N1 C9 C10 C11 178.10(14) . . . . ?
N1 C9 C10 C19 0.4(2) . . . . ?
N1 C9 C14 C13 -177.12(14) . . . . ?
N1 C9 C14 C16 1.7(2) . . . . ?
N2 C21 C22 C23 178.21(15) . . . . ?
N2 C21 C22 C31 0.7(2) . . . . ?
N2 C21 C26 C25 -176.48(15) . . . . ?
N2 C21 C26 C28 4.1(2) . . . . ?
N3 C5 C6 N4 -23.45(17) . . . . ?
N3 C33 C34 C35 -176.52(15) . . . . ?
N3 C33 C34 C43 4.4(2) . . . . ?
N3 C33 C38 C37 178.40(14) . . . . ?
N3 C33 C38 C40 -0.6(2) . . . . ?
N4 C45 C46 C47 -177.35(14) . . . . ?
N4 C45 C46 C55 3.2(2) . . . . ?
N4 C45 C50 C49 177.59(15) . . . . ?
N4 C45 C50 C52 -0.5(2) . . . . ?
C2 N1 C7 C8 24.96(16) . . . . ?
C2 N1 C9 C10 62.5(2) . . . . ?
C2 N1 C9 C14 -122.55(15) . . . . ?
C2 N2 C8 C7 24.87(16) . . . . ?
C2 N2 C21 C22 67.16(19) . . . . ?
C2 N2 C21 C26 -116.83(16) . . . . ?
C4 N3 C5 C6 19.40(17) . . . . ?
C4 N3 C33 C34 -128.53(16) . . . . ?
C4 N3 C33 C38 55.6(2) . . . . ?
C4 N4 C6 C5 21.38(18) . . . . ?
C4 N4 C45 C46 -109.58(17) . . . . ?
C4 N4 C45 C50 74.4(2) . . . . ?
C5 N3 C4 N4 -6.73(17) . . . . ?
C5 N3 C4 C3 173.19(15) . . . . ?
C5 N3 C33 C34 91.05(18) . . . . ?
C5 N3 C33 C38 -84.86(18) . . . . ?
C6 N4 C4 N3 -9.93(17) . . . . ?
C6 N4 C4 C3 170.15(15) . . . . ?
C6 N4 C45 C46 92.37(18) . . . . ?
C6 N4 C45 C50 -83.68(19) . . . . ?
C7 N1 C2 N2 -10.10(16) . . . . ?
C7 N1 C2 C1 169.29(15) . . . . ?
C7 N1 C9 C10 -80.27(18) . . . . ?
C7 N1 C9 C14 94.68(17) . . . . ?
C8 N2 C2 N1 -10.07(16) . . . . ?
C8 N2 C2 C1 170.51(14) . . . . ?
C8 N2 C21 C22 -78.57(19) . . . . ?
C8 N2 C21 C26 97.45(17) . . . . ?
C9 N1 C2 N2 -154.94(13) . . . . ?
C9 N1 C2 C1 24.5(2) . . . . ?
C9 N1 C7 C8 172.51(12) . . . . ?
C9 C10 C11 C12 -2.1(2) . . . . ?
C9 C10 C19 C18 -122.36(18) . . . . ?
C9 C10 C19 C20 113.21(18) . . . . ?
C9 C14 C16 C15 84.4(2) . . . . ?
C9 C14 C16 C17 -149.69(16) . . . . ?
C10 C9 C14 C13 -2.3(2) . . . . ?
C10 C9 C14 C16 176.55(15) . . . . ?
C10 C11 C12 C13 -0.2(3) . . . . ?
C11 C10 C19 C18 59.9(2) . . . . ?
C11 C10 C19 C20 -64.5(2) . . . . ?
C11 C12 C13 C14 1.4(3) . . . . ?
C12 C13 C14 C9 -0.2(2) . . . . ?
C12 C13 C14 C16 -179.02(16) . . . . ?
C13 C14 C16 C15 -96.8(2) . . . . ?
C13 C14 C16 C17 29.1(2) . . . . ?
C14 C9 C10 C11 3.4(2) . . . . ?
C14 C9 C10 C19 -174.33(15) . . . . ?
C19 C10 C11 C12 175.69(16) . . . . ?
C21 N2 C2 N1 -158.29(13) . . . . ?
C21 N2 C2 C1 22.3(2) . . . . ?
C21 N2 C8 C7 174.44(13) . . . . ?
C21 C22 C23 C24 -2.4(3) . . . . ?
C21 C22 C31 C30 -123.55(18) . . . . ?
C21 C22 C31 C32 112.95(18) . . . . ?
C21 C26 C28 C27 77.30(19) . . . . ?
C21 C26 C28 C29 -158.25(17) . . . . ?
C22 C21 C26 C25 -0.5(2) . . . . ?
C22 C21 C26 C28 -179.97(15) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C22 C31 C30 59.0(2) . . . . ?
C23 C22 C31 C32 -64.5(2) . . . . ?
C23 C24 C25 C26 1.5(3) . . . . ?
C24 C25 C26 C21 -1.4(3) . . . . ?
C24 C25 C26 C28 177.99(17) . . . . ?
C25 C26 C28 C27 -102.12(19) . . . . ?
C25 C26 C28 C29 22.3(2) . . . . ?
C26 C21 C22 C23 2.4(2) . . . . ?
C26 C21 C22 C31 -175.10(15) . . . . ?
C31 C22 C23 C24 175.19(16) . . . . ?
C33 N3 C4 N4 -148.91(14) . . . . ?
C33 N3 C4 C3 31.0(2) . . . . ?
C33 N3 C5 C6 164.80(13) . . . . ?
C33 C34 C35 C36 -1.6(3) . . . . ?
C33 C34 C43 C42 126.66(18) . . . . ?
C33 C34 C43 C44 -109.62(19) . . . . ?
C33 C38 C40 C39 113.96(17) . . . . ?
C33 C38 C40 C41 -122.39(16) . . . . ?
C34 C33 C38 C37 2.7(2) . . . . ?
C34 C33 C38 C40 -176.39(15) . . . . ?
C34 C35 C36 C37 1.7(3) . . . . ?
C35 C34 C43 C42 -52.4(2) . . . . ?
C35 C34 C43 C44 71.4(2) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C36 C37 C38 C33 -2.5(3) . . . . ?
C36 C37 C38 C40 176.57(16) . . . . ?
C37 C38 C40 C39 -65.08(19) . . . . ?
C37 C38 C40 C41 58.6(2) . . . . ?
C38 C33 C34 C35 -0.7(2) . . . . ?
C38 C33 C34 C43 -179.69(16) . . . . ?
C43 C34 C35 C36 177.47(17) . . . . ?
C45 N4 C4 N3 -169.45(13) . . . . ?
C45 N4 C4 C3 10.6(2) . . . . ?
C45 N4 C6 C5 -177.72(14) . . . . ?
C45 C46 C47 C48 0.2(3) . . . . ?
C45 C46 C55 C54 104.90(19) . . . . ?
C45 C46 C55 C56 -131.05(19) . . . . ?
C45 C50 C52 C51 116.74(19) . . . . ?
C45 C50 C52 C53 -119.60(18) . . . . ?
C46 C45 C50 C49 1.7(2) . . . . ?
C46 C45 C50 C52 -176.42(15) . . . . ?
C46 C47 C48 C49 0.5(3) . . . . ?
C47 C46 C55 C54 -74.6(2) . . . . ?
C47 C46 C55 C56 49.5(2) . . . . ?
C47 C48 C49 C50 -0.1(3) . . . . ?
C48 C49 C50 C45 -0.9(3) . . . . ?
C48 C49 C50 C52 177.25(17) . . . . ?
C49 C50 C52 C51 -61.4(2) . . . . ?
C49 C50 C52 C53 62.3(2) . . . . ?
C50 C45 C46 C47 -1.4(2) . . . . ?
C50 C45 C46 C55 179.15(15) . . . . ?
C55 C46 C47 C48 179.71(16) . . . . ?
