#------------------------------------------------------------------------------
#$Date: 2025-09-10 01:24:03 +0300 (Wed, 10 Sep 2025) $
#$Revision: 302079 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/56/1575656.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_1575656
loop_
_publ_author_name
'Liu, Shihua'
'Zheng, Shunlin'
'Lin, Jieli'
'Grützmacher, Hansjörg'
'Su, Cheng-Yong'
'Li, Zhongshu'
_publ_section_title
;
 Büchner-Type Ring Expansion of Aromatic Main-Group Biradicaloids Toward
 Phosphorus Radical-Derived NIR-II Photothermal Materials
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D5SC06158J
_journal_year                    2025
_chemical_formula_moiety         'C57 H77 N4 P2'
_chemical_formula_sum            'C57 H77 N4 P2'
_chemical_formula_weight         880.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2024-04-07
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-06-14 deposited with the CCDC.	2025-09-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.619(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.5434(14)
_cell_length_b                   12.8430(11)
_cell_length_c                   25.526(2)
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      69.9560
_cell_measurement_theta_min      3.9690
_cell_volume                     5292.4(8)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0671
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            42983
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.265
_diffrn_reflns_theta_min         1.635
_diffrn_source_current           3.57
_diffrn_source_power             0.24954300000000001
_diffrn_source_voltage           69.9
_exptl_absorpt_coefficient_mu    0.121
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.6399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1410 before and 0.0855 after correction.
The Ratio of minimum to maximum transmission is 0.8514.
The λ/2 correction factor is Not present.
;
_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    1.105
_exptl_crystal_description       block
_exptl_crystal_F_000             1908
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.252
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.119
_refine_ls_abs_structure_details
;
 Flack x determined using 3714 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -1.07(8)
_refine_ls_extinction_coef       0.020(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11473
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0992
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1721P)²+12.9261P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2766
_refine_ls_wR_factor_ref         0.2879
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.983
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                9461
_reflns_number_total             11473
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5sc06158j2.cif
_cod_data_source_block           4a
_cod_original_cell_volume        5292.5(8)
_cod_database_code               1575656
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.986
_shelx_estimated_absorpt_t_min   0.982
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C5-P1 = C5A-P1A
 1.72 with sigma of 0.002
 C5A-C1
 1.48 with sigma of 0.02
 C5-C3
 1.48 with sigma of 0.02
 C29-C30 \\sim C29A-C30
 with sigma of 0.02
 C30-C31 \\sim C30-C31A
 with sigma of 0.02
 C44-C43 \\sim C44-C43A
 with sigma of 0.02
 C53-C54 \\sim C53-C54A
 with sigma of 0.02
 C53-C52 \\sim C53-C52A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C31A) \\sim Ueq, Uanis(C29A) \\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C31)
\\sim Ueq, Uanis(C43) \\sim Ueq, Uanis(C54A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(P1) = Uanis(C5A) = Uanis(P1A) = Uanis(C5)
4. Others
 Sof(C5A)=Sof(H5A)=Sof(P1A)=1-FVAR(1)
 Sof(C5)=Sof(H5)=Sof(P1)=FVAR(1)
 Sof(H30A)=Sof(C29A)=Sof(H29D)=Sof(H29E)=Sof(H29F)=1-FVAR(2)
 Sof(H30)=Sof(C29)=Sof(H29A)=Sof(H29B)=Sof(H29C)=FVAR(2)
 Sof(C31A)=Sof(H31D)=Sof(H31E)=Sof(H31F)=1-FVAR(3)
 Sof(C31)=Sof(H31A)=Sof(H31B)=Sof(H31C)=FVAR(3)
 Sof(C43A)=Sof(H43D)=Sof(H43E)=Sof(H43F)=1-FVAR(4)
 Sof(C43)=Sof(H43A)=Sof(H43B)=Sof(H43C)=FVAR(4)
 Sof(H53A)=Sof(C52A)=Sof(H52D)=Sof(H52E)=Sof(H52F)=Sof(C54A)=Sof(H54D)=
 Sof(H54E)=Sof(H54F)=1-FVAR(5)
 Sof(H53)=Sof(C52)=Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(C54)=Sof(H54A)=Sof(H54B)=
 Sof(H54C)=FVAR(5)
5.a Ternary CH refined with riding coordinates:
 C15(H15), C18(H18), C27(H27), C30(H30), C30(H30A), C41(H41), C44(H44),
 C53(H53), C53(H53A), C56(H56)
5.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C32(H32A,H32B), C33(H33A,H33B)
5.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C22(H22), C23(H23), C24(H24), C36(H36),
 C38(H38), C37(H37), C50(H50), C48(H48), C49(H49), C5(H5), C5A(H5A)
5.d Fitted hexagon refined as free rotating group:
 C13(C12,C11,C10,C9,C8), C20(C21,C22,C23,C24,C25), C36(C35,C34,C39,C38,C37),
 C50(C51,C46,C47,C48,C49)
5.e Idealised Me refined as rotating group:
 C01E(H01A,H01B,H01C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C19(H19A,H19B,H19C), C26(H26A,H26B,H26C), C28(H28A,H28B,H28C), C40(H40A,
 H40B,H40C), C42(H42A,H42B,H42C), C45(H45A,H45B,H45C), C55(H55A,H55B,H55C),
 C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C43(H43A,H43B,H43C), C52(H52A,H52B,
 H52C), C54(H54A,H54B,H54C), C29A(H29D,H29E,H29F), C31A(H31D,H31E,H31F),
 C43A(H43D,H43E,H43F), C52A(H52D,H52E,H52F), C54A(H54D,H54E,H54F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5034(4) 0.6177(6) 0.4512(3) 0.0348(14) Uani 1 1 d D . . . .
C01E C 0.8106(8) 0.4000(9) 0.7075(5) 0.067(3) Uani 1 1 d . . . . .
H01A H 0.859219 0.438624 0.726678 0.101 Uiso 1 1 calc R U . . .
H01B H 0.827048 0.329043 0.700287 0.101 Uiso 1 1 calc R U . . .
H01C H 0.769070 0.397240 0.729610 0.101 Uiso 1 1 calc R U . . .
C2 C 0.4683(4) 0.6483(6) 0.3987(3) 0.0363(15) Uani 1 1 d . . . . .
C3 C 0.5374(4) 0.5564(6) 0.5520(3) 0.0325(14) Uani 1 1 d D . . . .
C4 C 0.5389(4) 0.5240(6) 0.6043(3) 0.0338(14) Uani 1 1 d . . . . .
C6 C 0.4521(6) 0.6924(10) 0.3084(3) 0.062(3) Uani 1 1 d . . . . .
H6A H 0.474998 0.758643 0.298158 0.074 Uiso 1 1 calc R U . . .
H6B H 0.445089 0.643583 0.277727 0.074 Uiso 1 1 calc R U . . .
C7 C 0.3739(6) 0.7101(10) 0.3232(3) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.330550 0.663749 0.302588 0.072 Uiso 1 1 calc R U . . .
H7B H 0.355978 0.783325 0.316168 0.072 Uiso 1 1 calc R U . . .
C13 C 0.3669(3) 0.8387(4) 0.4330(2) 0.0422(17) Uani 1 1 d G . . . .
C12 C 0.3169(3) 0.8944(3) 0.4603(2) 0.0472(19) Uani 1 1 d G . . . .
H12 H 0.334277 0.960696 0.475099 0.057 Uiso 1 1 calc R U . . .
C11 C 0.2415(3) 0.8532(4) 0.4658(2) 0.050(2) Uani 1 1 d G . . . .
H11 H 0.207381 0.891362 0.484443 0.060 Uiso 1 1 calc R U . . .
C10 C 0.2162(3) 0.7563(4) 0.4441(2) 0.0433(17) Uani 1 1 d G . . . .
H10 H 0.164636 0.728146 0.447910 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2661(3) 0.7005(3) 0.4169(2) 0.0362(15) Uani 1 1 d G . . . .
C8 C 0.3415(3) 0.7417(3) 0.41131(18) 0.0353(14) Uani 1 1 d G . . . .
C14 C 0.4334(8) 0.9877(12) 0.3928(6) 0.085(4) Uani 1 1 d . . . . .
H14A H 0.410655 0.970313 0.355128 0.128 Uiso 1 1 calc R U . . .
H14B H 0.486218 1.024391 0.395934 0.128 Uiso 1 1 calc R U . . .
H14C H 0.394371 1.032524 0.406159 0.128 Uiso 1 1 calc R U . . .
C15 C 0.4474(5) 0.8892(8) 0.4256(4) 0.053(2) Uani 1 1 d . . . . .
H15 H 0.474073 0.838491 0.404917 0.064 Uiso 1 1 calc R U . . .
C16 C 0.5076(9) 0.9063(13) 0.4785(5) 0.090(4) Uani 1 1 d . . . . .
H16A H 0.485245 0.958555 0.499401 0.135 Uiso 1 1 calc R U . . .
H16B H 0.560601 0.930702 0.471824 0.135 Uiso 1 1 calc R U . . .
H16C H 0.516135 0.840622 0.498476 0.135 Uiso 1 1 calc R U . . .
C17 C 0.2081(8) 0.5240(8) 0.4332(5) 0.068(3) Uani 1 1 d . . . . .
H17A H 0.256486 0.503643 0.460855 0.102 Uiso 1 1 calc R U . . .
H17B H 0.181803 0.461618 0.414890 0.102 Uiso 1 1 calc R U . . .
H17C H 0.168478 0.560907 0.449935 0.102 Uiso 1 1 calc R U . . .
C18 C 0.2353(6) 0.5947(6) 0.3928(3) 0.0472(18) Uani 1 1 d . . . . .
H18 H 0.283026 0.559968 0.381729 0.057 Uiso 1 1 calc R U . . .
C19 C 0.1676(8) 0.6081(8) 0.3427(5) 0.069(3) Uani 1 1 d . . . . .
H19A H 0.120031 0.643356 0.351906 0.104 Uiso 1 1 calc R U . . .
H19B H 0.150395 0.539628 0.327255 0.104 Uiso 1 1 calc R U . . .
H19C H 0.188532 0.650022 0.316412 0.104 Uiso 1 1 calc R U . . .
C20 C 0.5674(2) 0.5738(3) 0.34774(18) 0.0347(15) Uani 1 1 d G . . . .
C21 C 0.5496(2) 0.4679(4) 0.34306(19) 0.0382(16) Uani 1 1 d G . . . .
C22 C 0.6086(3) 0.3985(3) 0.3326(2) 0.0457(18) Uani 1 1 d G . . . .
H22 H 0.596470 0.326188 0.329360 0.055 Uiso 1 1 calc R U . . .
C23 C 0.6853(3) 0.4349(3) 0.3267(2) 0.0465(18) Uani 1 1 d G . . . .
H23 H 0.725546 0.387476 0.319551 0.056 Uiso 1 1 calc R U . . .
C24 C 0.7030(2) 0.5407(4) 0.3314(2) 0.0394(16) Uani 1 1 d G . . . .
H24 H 0.755383 0.565626 0.327428 0.047 Uiso 1 1 calc R U . . .
C25 C 0.6440(3) 0.6102(3) 0.34192(18) 0.0356(15) Uani 1 1 d G . . . .
C26 C 0.6629(9) 0.7743(9) 0.2925(5) 0.074(3) Uani 1 1 d . . . . .
H26A H 0.684906 0.845293 0.297007 0.111 Uiso 1 1 calc R U . . .
H26B H 0.605195 0.776117 0.272389 0.111 Uiso 1 1 calc R U . . .
H26C H 0.695965 0.732526 0.272832 0.111 Uiso 1 1 calc R U . . .
C27 C 0.6667(6) 0.7254(7) 0.3479(4) 0.051(2) Uani 1 1 d . . . . .
H27 H 0.624329 0.760926 0.364163 0.061 Uiso 1 1 calc R U . . .
C28 C 0.7513(7) 0.7424(11) 0.3854(5) 0.078(3) Uani 1 1 d . . . . .
H28A H 0.794696 0.714178 0.368800 0.117 Uiso 1 1 calc R U . . .
H28B H 0.752800 0.706799 0.419565 0.117 Uiso 1 1 calc R U . . .
H28C H 0.760499 0.817106 0.391904 0.117 Uiso 1 1 calc R U . . .
C30 C 0.4663(6) 0.4229(7) 0.3488(3) 0.0477(19) Uani 1 1 d D . . . .
H30 H 0.430567 0.483659 0.353274 0.057 Uiso 0.57(8) 1 calc R U P A 1
H30A H 0.443085 0.467397 0.374159 0.057 Uiso 0.43(8) 1 calc R U P A 2
C32 C 0.5877(6) 0.4742(9) 0.6933(3) 0.056(2) Uani 1 1 d . . . . .
H32A H 0.605689 0.517755 0.725782 0.068 Uiso 1 1 calc R U . . .
H32B H 0.615373 0.405602 0.699558 0.068 Uiso 1 1 calc R U . . .
C33 C 0.4957(6) 0.4621(9) 0.6799(3) 0.055(2) Uani 1 1 d . . . . .
H33A H 0.479593 0.390120 0.687149 0.066 Uiso 1 1 calc R U . . .
H33B H 0.469294 0.511161 0.700969 0.066 Uiso 1 1 calc R U . . .
C36 C 0.3413(3) 0.2805(3) 0.5441(2) 0.053(2) Uani 1 1 d G . . . .
H36 H 0.347297 0.214515 0.528495 0.063 Uiso 1 1 calc R U . . .
C35 C 0.4110(2) 0.3354(4) 0.5699(2) 0.0399(16) Uani 1 1 d G . . . .
C34 C 0.4023(2) 0.4319(4) 0.5928(2) 0.0366(15) Uani 1 1 d G . . . .
C39 C 0.3238(3) 0.4734(3) 0.5897(2) 0.0365(15) Uani 1 1 d G . . . .
C38 C 0.2541(2) 0.4185(4) 0.5638(2) 0.0461(19) Uani 1 1 d G . . . .
H38 H 0.200425 0.446836 0.561734 0.055 Uiso 1 1 calc R U . . .
C37 C 0.2628(3) 0.3220(4) 0.5410(2) 0.051(2) Uani 1 1 d G . . . .
H37 H 0.215166 0.284416 0.523341 0.061 Uiso 1 1 calc R U . . .
C40 C 0.2632(7) 0.6538(8) 0.5753(5) 0.063(3) Uani 1 1 d . . . . .
H40A H 0.293235 0.665010 0.546682 0.095 Uiso 1 1 calc R U . . .
H40B H 0.257147 0.720319 0.592907 0.095 Uiso 1 1 calc R U . . .
H40C H 0.208313 0.625007 0.559974 0.095 Uiso 1 1 calc R U . . .
C41 C 0.3113(5) 0.5780(6) 0.6164(3) 0.0441(17) Uani 1 1 d . . . . .
H41 H 0.367381 0.608682 0.630620 0.053 Uiso 1 1 calc R U . . .
C42 C 0.2697(7) 0.5639(8) 0.6636(4) 0.056(2) Uani 1 1 d . . . . .
H42A H 0.211441 0.544851 0.650249 0.084 Uiso 1 1 calc R U . . .
H42B H 0.272842 0.629241 0.683838 0.084 Uiso 1 1 calc R U . . .
H42C H 0.297895 0.508679 0.687183 0.084 Uiso 1 1 calc R U . . .
C44 C 0.4964(6) 0.2830(7) 0.5764(4) 0.052(2) Uani 1 1 d D . . . .
H44 H 0.538264 0.331317 0.597915 0.062 Uiso 1 1 calc R U . B 2
C45 C 0.5211(14) 0.2650(17) 0.5223(8) 0.128(7) Uani 1 1 d . . . . .
H45A H 0.488330 0.207566 0.503155 0.192 Uiso 1 1 calc R U . . .
H45B H 0.580116 0.247420 0.528750 0.192 Uiso 1 1 calc R U . . .
H45C H 0.510616 0.328445 0.500562 0.192 Uiso 1 1 calc R U . . .
C50 C 0.7172(3) 0.7765(3) 0.6783(2) 0.0472(18) Uani 1 1 d G . . . .
H50 H 0.705460 0.847761 0.683308 0.057 Uiso 1 1 calc R U . . .
C51 C 0.6528(2) 0.7054(4) 0.6641(2) 0.0377(15) Uani 1 1 d G . . . .
C46 C 0.6700(2) 0.6012(3) 0.6567(2) 0.0337(14) Uani 1 1 d G . . . .
C47 C 0.7516(3) 0.5680(3) 0.6635(2) 0.0374(15) Uani 1 1 d G . . . .
C48 C 0.8161(2) 0.6392(4) 0.6777(2) 0.0435(17) Uani 1 1 d G . . . .
H48 H 0.871837 0.616524 0.682307 0.052 Uiso 1 1 calc R U . . .
C49 C 0.7988(3) 0.7434(4) 0.6850(2) 0.0454(19) Uani 1 1 d G . . . .
H49 H 0.842868 0.792005 0.694719 0.054 Uiso 1 1 calc R U . . .
C53 C 0.5650(6) 0.7473(7) 0.6571(3) 0.0484(19) Uani 1 1 d D . . . .
H53 H 0.526592 0.686201 0.650980 0.058 Uiso 0.76(6) 1 calc R U P C 1
H53A H 0.524913 0.699824 0.633442 0.058 Uiso 0.24(6) 1 calc R U P C 2
C55 C 0.8320(7) 0.4471(9) 0.6165(5) 0.064(3) Uani 1 1 d . . . . .
H55A H 0.871717 0.504736 0.623332 0.095 Uiso 1 1 calc R U . . .
H55B H 0.800009 0.450965 0.579387 0.095 Uiso 1 1 calc R U . . .
H55C H 0.861851 0.380748 0.622095 0.095 Uiso 1 1 calc R U . . .
C56 C 0.7739(5) 0.4546(7) 0.6545(4) 0.0474(18) Uani 1 1 d . . . . .
H56 H 0.721563 0.417585 0.637565 0.057 Uiso 1 1 calc R U . . .
N1 N 0.5072(4) 0.6477(6) 0.3558(2) 0.0394(14) Uani 1 1 d . . . . .
N2 N 0.3889(4) 0.6869(6) 0.3805(2) 0.0398(14) Uani 1 1 d . . . . .
N3 N 0.6063(4) 0.5243(5) 0.6471(2) 0.0374(13) Uani 1 1 d . . . . .
N4 N 0.4721(4) 0.4855(5) 0.6231(2) 0.0357(13) Uani 1 1 d . . . . .
P2 P 0.44690(13) 0.58661(16) 0.50159(7) 0.0367(5) Uani 1 1 d . . . . .
C5 C 0.6153(11) 0.5667(17) 0.5358(3) 0.0328(7) Uani 0.566(6) 1 d D . P D 1
H5 H 0.666193 0.551422 0.560084 0.039 Uiso 0.566(6) 1 calc R U P D 1
C29 C 0.4199(15) 0.363(3) 0.2994(8) 0.056(8) Uani 0.57(8) 1 d D U P A 1
H29A H 0.454263 0.304993 0.291975 0.085 Uiso 0.57(8) 1 calc R U P A 1
H29B H 0.407966 0.409826 0.268356 0.085 Uiso 0.57(8) 1 calc R U P A 1
H29C H 0.367831 0.335780 0.306242 0.085 Uiso 0.57(8) 1 calc R U P A 1
C31 C 0.4757(11) 0.3582(15) 0.3996(6) 0.061(5) Uani 0.69(4) 1 d D U P A 1
H31A H 0.423089 0.357445 0.411329 0.092 Uiso 0.69(4) 1 calc R U P A 1
H31B H 0.518950 0.388607 0.427927 0.092 Uiso 0.69(4) 1 calc R U P A 1
H31C H 0.491128 0.286817 0.392395 0.092 Uiso 0.69(4) 1 calc R U P A 1
C43 C 0.518(3) 0.211(6) 0.623(2) 0.058(16) Uani 0.27(10) 1 d D U P E 1
H43A H 0.574015 0.224629 0.643005 0.086 Uiso 0.27(10) 1 calc R U P E 1
H43B H 0.513890 0.138526 0.609838 0.086 Uiso 0.27(10) 1 calc R U P E 1
H43C H 0.478603 0.220634 0.646385 0.086 Uiso 0.27(10) 1 calc R U P E 1
C52 C 0.5432(10) 0.8155(17) 0.6077(7) 0.055(5) Uani 0.76(6) 1 d D . P C 1
H52A H 0.576753 0.879037 0.613443 0.083 Uiso 0.76(6) 1 calc R U P C 1
H52B H 0.484345 0.833948 0.600926 0.083 Uiso 0.76(6) 1 calc R U P C 1
H52C H 0.554379 0.777642 0.576693 0.083 Uiso 0.76(6) 1 calc R U P C 1
C54 C 0.5511(16) 0.804(2) 0.7065(7) 0.064(6) Uani 0.76(6) 1 d D . P C 1
H54A H 0.560048 0.755214 0.736920 0.095 Uiso 0.76(6) 1 calc R U P C 1
H54B H 0.494221 0.830145 0.699742 0.095 Uiso 0.76(6) 1 calc R U P C 1
H54C H 0.590060 0.861841 0.714859 0.095 Uiso 0.76(6) 1 calc R U P C 1
P1 P 0.6136(2) 0.6072(4) 0.47137(14) 0.0328(7) Uani 0.566(6) 1 d D . P D 1
C5A C 0.5926(12) 0.606(2) 0.4672(5) 0.0328(7) Uani 0.434(6) 1 d D . P D 2
H5A H 0.627110 0.618977 0.442612 0.039 Uiso 0.434(6) 1 calc R U P D 2
C29A C 0.405(2) 0.418(5) 0.2957(10) 0.069(11) Uani 0.43(8) 1 d D U P A 2
H29D H 0.421602 0.363463 0.273471 0.103 Uiso 0.43(8) 1 calc R U P A 2
H29E H 0.404070 0.485441 0.277406 0.103 Uiso 0.43(8) 1 calc R U P A 2
H29F H 0.349853 0.402821 0.301774 0.103 Uiso 0.43(8) 1 calc R U P A 2
C31A C 0.479(2) 0.310(2) 0.3717(16) 0.060(12) Uani 0.31(4) 1 d D U P A 2
H31D H 0.427106 0.285314 0.380688 0.090 Uiso 0.31(4) 1 calc R U P A 2
H31E H 0.523176 0.309046 0.404104 0.090 Uiso 0.31(4) 1 calc R U P A 2
H31F H 0.493276 0.263274 0.344712 0.090 Uiso 0.31(4) 1 calc R U P A 2
C43A C 0.5029(19) 0.181(2) 0.6063(19) 0.081(9) Uani 0.73(10) 1 d D . P E 2
H43D H 0.559755 0.155016 0.612056 0.122 Uiso 0.73(10) 1 calc R U P E 2
H43E H 0.464892 0.130459 0.585267 0.122 Uiso 0.73(10) 1 calc R U P E 2
H43F H 0.488131 0.191861 0.641093 0.122 Uiso 0.73(10) 1 calc R U P E 2
C52A C 0.564(4) 0.855(4) 0.631(4) 0.068(18) Uani 0.24(6) 1 d D . P C 2
H52D H 0.581509 0.907456 0.658967 0.102 Uiso 0.24(6) 1 calc R U P C 2
H52E H 0.507557 0.870648 0.611079 0.102 Uiso 0.24(6) 1 calc R U P C 2
H52F H 0.601694 0.855071 0.606392 0.102 Uiso 0.24(6) 1 calc R U P C 2
C54A C 0.540(4) 0.763(7) 0.7097(16) 0.059(16) Uani 0.24(6) 1 d D U P C 2
H54D H 0.538192 0.694862 0.727074 0.089 Uiso 0.24(6) 1 calc R U P C 2
H54E H 0.485406 0.795291 0.703388 0.089 Uiso 0.24(6) 1 calc R U P C 2
H54F H 0.580766 0.807392 0.732897 0.089 Uiso 0.24(6) 1 calc R U P C 2
P1A P 0.6339(3) 0.5691(5) 0.53228(18) 0.0328(7) Uani 0.434(6) 1 d D . P D 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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
C2 C1 P2 125.4(5) . . ?
C2 C1 P1 118.9(6) . . ?
C2 C1 C5A 118.9(7) . . ?
P1 C1 P2 115.8(4) . . ?
C5A C1 P2 115.7(7) . . ?
H01A C01E H01B 109.5 . . ?
H01A C01E H01C 109.5 . . ?
H01B C01E H01C 109.5 . . ?
C56 C01E H01A 109.5 . . ?
C56 C01E H01B 109.5 . . ?
C56 C01E H01C 109.5 . . ?
N1 C2 C1 126.1(7) . . ?
N2 C2 C1 126.0(6) . . ?
N2 C2 N1 107.9(6) . . ?
C4 C3 P2 126.2(5) . . ?
C4 C3 C5 118.1(7) . . ?
C4 C3 P1A 117.9(5) . . ?
C5 C3 P2 115.7(6) . . ?
P1A C3 P2 115.9(4) . . ?
N3 C4 C3 126.9(6) . . ?
N3 C4 N4 107.1(6) . . ?
N4 C4 C3 126.0(6) . . ?
H6A C6 H6B 108.7 . . ?
C7 C6 H6A 110.5 . . ?
C7 C6 H6B 110.5 . . ?
C7 C6 N1 106.2(7) . . ?
N1 C6 H6A 110.5 . . ?
N1 C6 H6B 110.5 . . ?
C6 C7 H7A 110.7 . . ?
C6 C7 H7B 110.7 . . ?
C6 C7 N2 105.3(7) . . ?
H7A C7 H7B 108.8 . . ?
N2 C7 H7A 110.7 . . ?
N2 C7 H7B 110.7 . . ?
C12 C13 C8 120.0 . . ?
C12 C13 C15 118.2(5) . . ?
C8 C13 C15 121.8(5) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C9 C18 118.4(5) . . ?
C8 C9 C10 120.0 . . ?
C8 C9 C18 121.6(5) . . ?
C13 C8 N2 120.8(4) . . ?
C9 C8 C13 120.0 . . ?
C9 C8 N2 119.1(4) . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C15 C14 H14C 109.5 . . ?
C13 C15 H15 106.6 . . ?
C14 C15 C13 113.2(7) . . ?
C14 C15 H15 106.6 . . ?
C14 C15 C16 111.5(11) . . ?
C16 C15 C13 112.0(9) . . ?
C16 C15 H15 106.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C9 C18 H18 107.2 . . ?
C17 C18 C9 112.5(7) . . ?
C17 C18 H18 107.2 . . ?
C17 C18 C19 111.6(9) . . ?
C19 C18 C9 111.0(7) . . ?
C19 C18 H18 107.2 . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C25 120.0 . . ?
C21 C20 N1 121.6(4) . . ?
C25 C20 N1 118.3(4) . . ?
C20 C21 C30 122.6(4) . . ?
C22 C21 C20 120.0 . . ?
C22 C21 C30 117.4(4) . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.0 . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0 . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0 . . ?
C25 C24 H24 120.0 . . ?
C20 C25 C27 121.7(4) . . ?
C24 C25 C20 120.0 . . ?
C24 C25 C27 118.3(4) . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C27 C26 H26A 109.5 . . ?
C27 C26 H26B 109.5 . . ?
C27 C26 H26C 109.5 . . ?
C25 C27 C26 110.1(7) . . ?
C25 C27 H27 107.7 . . ?
C25 C27 C28 111.9(9) . . ?
C26 C27 H27 107.7 . . ?
C28 C27 C26 111.6(9) . . ?
C28 C27 H27 107.7 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C21 C30 H30 106.4 . . ?
C21 C30 H30A 109.1 . . ?
C21 C30 C29 114.2(10) . . ?
C21 C30 C31A 109.9(13) . . ?
C29 C30 H30 106.4 . . ?
C31 C30 C21 111.2(9) . . ?
C31 C30 H30 106.4 . . ?
C31 C30 C29 111.6(17) . . ?
C29A C30 C21 111.8(14) . . ?
C29A C30 H30A 109.1 . . ?
C29A C30 C31A 108(3) . . ?
C31A C30 H30A 109.1 . . ?
H32A C32 H32B 108.9 . . ?
C33 C32 H32A 110.9 . . ?
C33 C32 H32B 110.9 . . ?
N3 C32 H32A 110.9 . . ?
N3 C32 H32B 110.9 . . ?
N3 C32 C33 104.4(7) . . ?
C32 C33 H33A 110.9 . . ?
C32 C33 H33B 110.9 . . ?
H33A C33 H33B 108.9 . . ?
N4 C33 C32 104.2(6) . . ?
N4 C33 H33A 110.9 . . ?
N4 C33 H33B 110.9 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C35 C44 118.4(5) . . ?
C34 C35 C36 120.0 . . ?
C34 C35 C44 121.4(5) . . ?
C35 C34 C39 120.0 . . ?
C35 C34 N4 120.9(4) . . ?
C39 C34 N4 118.9(4) . . ?
C34 C39 C38 120.0 . . ?
C34 C39 C41 121.6(4) . . ?
C38 C39 C41 118.4(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C37 C38 H38 120.0 . . ?
C36 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C38 C37 H37 120.0 . . ?
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 . . ?
C39 C41 H41 107.6 . . ?
C40 C41 C39 110.8(7) . . ?
C40 C41 H41 107.6 . . ?
C40 C41 C42 111.2(8) . . ?
C42 C41 C39 112.0(7) . . ?
C42 C41 H41 107.6 . . ?
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 . . ?
C35 C44 H44 107.3 . . ?
C35 C44 C45 112.7(10) . . ?
C45 C44 H44 107.3 . . ?
C43 C44 C35 114(2) . . ?
C43 C44 C45 124(3) . . ?
C43A C44 C35 113.3(11) . . ?
C43A C44 H44 107.3 . . ?
C43A C44 C45 108.7(19) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C51 C50 H50 120.0 . . ?
C51 C50 C49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C50 C51 C46 120.0 . . ?
C50 C51 C53 117.1(5) . . ?
C46 C51 C53 122.9(5) . . ?
C51 C46 N3 121.7(4) . . ?
C47 C46 C51 120.0 . . ?
C47 C46 N3 118.1(4) . . ?
C46 C47 C48 120.0 . . ?
C46 C47 C56 122.1(4) . . ?
C48 C47 C56 117.9(4) . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.0 . . ?
C48 C49 H49 120.0 . . ?
C51 C53 H53 107.3 . . ?
C51 C53 H53A 110.2 . . ?
C51 C53 C52A 107(2) . . ?
C52 C53 C51 110.5(8) . . ?
C52 C53 H53 107.3 . . ?
C52 C53 C54 111.5(11) . . ?
C54 C53 C51 112.6(10) . . ?
C54 C53 H53 107.3 . . ?
C52A C53 H53A 110.2 . . ?
C54A C53 C51 112(3) . . ?
C54A C53 H53A 110.2 . . ?
C54A C53 C52A 107(3) . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C56 C55 H55A 109.5 . . ?
C56 C55 H55B 109.5 . . ?
C56 C55 H55C 109.5 . . ?
C01E C56 C47 111.5(7) . . ?
C01E C56 H56 107.7 . . ?
C47 C56 H56 107.7 . . ?
C55 C56 C01E 110.8(8) . . ?
C55 C56 C47 111.4(8) . . ?
C55 C56 H56 107.7 . . ?
C2 N1 C6 109.7(6) . . ?
C2 N1 C20 125.3(6) . . ?
C20 N1 C6 118.1(6) . . ?
C2 N2 C7 110.5(6) . . ?
C2 N2 C8 126.3(5) . . ?
C8 N2 C7 117.5(6) . . ?
C4 N3 C32 111.6(6) . . ?
C4 N3 C46 125.3(6) . . ?
C46 N3 C32 116.8(6) . . ?
C4 N4 C33 111.1(6) . . ?
C4 N4 C34 126.7(5) . . ?
C34 N4 C33 117.0(6) . . ?
C3 P2 C1 94.5(3) . . ?
C3 C5 H5 120.9 . . ?
C3 C5 P1 118.1(10) . . ?
P1 C5 H5 120.9 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C44 C43 H43A 109.5 . . ?
C44 C43 H43B 109.5 . . ?
C44 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C53 C52 H52A 109.5 . . ?
C53 C52 H52B 109.5 . . ?
C53 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C5 P1 C1 95.9(7) . . ?
C1 C5A H5A 121.1 . . ?
C1 C5A P1A 117.7(13) . . ?
P1A C5A H5A 121.1 . . ?
C30 C29A H29D 109.5 . . ?
C30 C29A H29E 109.5 . . ?
C30 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C30 C31A H31D 109.5 . . ?
C30 C31A H31E 109.5 . . ?
C30 C31A H31F 109.5 . . ?
H31D C31A H31E 109.5 . . ?
H31D C31A H31F 109.5 . . ?
H31E C31A H31F 109.5 . . ?
C44 C43A H43D 109.5 . . ?
C44 C43A H43E 109.5 . . ?
C44 C43A H43F 109.5 . . ?
H43D C43A H43E 109.5 . . ?
H43D C43A H43F 109.5 . . ?
H43E C43A H43F 109.5 . . ?
C53 C52A H52D 109.5 . . ?
C53 C52A H52E 109.5 . . ?
C53 C52A H52F 109.5 . . ?
H52D C52A H52E 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C53 C54A H54D 109.5 . . ?
C53 C54A H54E 109.5 . . ?
C53 C54A H54F 109.5 . . ?
H54D C54A H54E 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C5A P1A C3 96.1(9) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.396(10) . ?
C1 P2 1.793(7) . ?
C1 P1 1.787(8) . ?
C1 C5A 1.45(2) . ?
C01E H01A 0.9800 . ?
C01E H01B 0.9800 . ?
C01E H01C 0.9800 . ?
C01E C56 1.527(14) . ?
C2 N1 1.386(9) . ?
C2 N2 1.385(9) . ?
C3 C4 1.394(9) . ?
C3 P2 1.790(7) . ?
C3 C5 1.444(16) . ?
C3 P1A 1.783(8) . ?
C4 N3 1.380(8) . ?
C4 N4 1.389(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.442(13) . ?
C6 N1 1.463(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 N2 1.461(10) . ?
C13 C12 1.3900 . ?
C13 C8 1.3900 . ?
C13 C15 1.530(10) . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C9 C18 1.532(9) . ?
C8 N2 1.414(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 C15 1.506(15) . ?
C15 H15 1.0000 . ?
C15 C16 1.508(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.514(14) . ?
C18 H18 1.0000 . ?
C18 C19 1.516(13) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.3900 . ?
C20 C25 1.3900 . ?
C20 N1 1.423(7) . ?
C21 C22 1.3900 . ?
C21 C30 1.532(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C24 1.3900 . ?
C24 H24 0.9500 . ?
C24 C25 1.3900 . ?
C25 C27 1.527(10) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 C27 1.535(15) . ?
C27 H27 1.0000 . ?
C27 C28 1.528(15) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 H30 1.0000 . ?
C30 H30A 1.0000 . ?
C30 C29 1.533(17) . ?
C30 C31 1.519(16) . ?
C30 C29A 1.51(2) . ?
C30 C31A 1.57(2) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C33 1.494(12) . ?
C32 N3 1.436(10) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 N4 1.448(9) . ?
C36 H36 0.9500 . ?
C36 C35 1.3900 . ?
C36 C37 1.3900 . ?
C35 C34 1.3900 . ?
C35 C44 1.540(9) . ?
C34 C39 1.3900 . ?
C34 N4 1.421(6) . ?
C39 C38 1.3900 . ?
C39 C41 1.540(9) . ?
C38 H38 0.9500 . ?
C38 C37 1.3900 . ?
C37 H37 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.522(13) . ?
C41 H41 1.0000 . ?
C41 C42 1.526(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 H44 1.0000 . ?
C44 C45 1.542(17) . ?
C44 C43 1.49(3) . ?
C44 C43A 1.506(18) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C50 H50 0.9500 . ?
C50 C51 1.3900 . ?
C50 C49 1.3900 . ?
C51 C46 1.3900 . ?
C51 C53 1.523(9) . ?
C46 C47 1.3900 . ?
C46 N3 1.426(7) . ?
C47 C48 1.3900 . ?
C47 C56 1.532(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C53 H53 1.0000 . ?
C53 H53A 1.0000 . ?
C53 C52 1.512(14) . ?
C53 C54 1.515(16) . ?
C53 C52A 1.53(3) . ?
C53 C54A 1.50(3) . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C55 C56 1.510(14) . ?
C56 H56 1.0000 . ?
C5 H5 0.9500 . ?
C5 P1 1.719(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C5A H5A 0.9500 . ?
C5A P1A 1.720(3) . ?
C29A H29D 0.9800 . ?
C29A H29E 0.9800 . ?
C29A H29F 0.9800 . ?
C31A H31D 0.9800 . ?
C31A H31E 0.9800 . ?
C31A H31F 0.9800 . ?
C43A H43D 0.9800 . ?
C43A H43E 0.9800 . ?
C43A H43F 0.9800 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 0.9800 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C2 N1 C6 -175.9(9) . . . . ?
C1 C2 N1 C20 33.9(12) . . . . ?
C1 C2 N2 C7 -179.8(9) . . . . ?
C1 C2 N2 C8 27.8(13) . . . . ?
C1 C5A P1A C3 2(2) . . . . ?
C2 C1 P2 C3 179.2(7) . . . . ?
C2 C1 P1 C5 -179.0(10) . . . . ?
C2 C1 C5A P1A 179.7(15) . . . . ?
C3 C4 N3 C32 -173.2(8) . . . . ?
C3 C4 N3 C46 35.8(12) . . . . ?
C3 C4 N4 C33 -178.5(8) . . . . ?
C3 C4 N4 C34 28.1(12) . . . . ?
C3 C5 P1 C1 -0.8(17) . . . . ?
C4 C3 P2 C1 -179.7(7) . . . . ?
C4 C3 C5 P1 -179.7(11) . . . . ?
C4 C3 P1A C5A 178.8(13) . . . . ?
C6 C7 N2 C2 -5.2(12) . . . . ?
C6 C7 N2 C8 149.9(9) . . . . ?
C7 C6 N1 C2 -6.0(12) . . . . ?
C7 C6 N1 C20 146.6(8) . . . . ?
C13 C12 C11 C10 0.0 . . . . ?
C13 C8 N2 C2 64.5(9) . . . . ?
C13 C8 N2 C7 -86.3(8) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C8 N2 175.9(5) . . . . ?
C12 C13 C15 C14 -62.3(11) . . . . ?
C12 C13 C15 C16 64.6(10) . . . . ?
C12 C11 C10 C9 0.0 . . . . ?
C11 C10 C9 C8 0.0 . . . . ?
C11 C10 C9 C18 -179.1(5) . . . . ?
C10 C9 C8 C13 0.0 . . . . ?
C10 C9 C8 N2 -175.9(5) . . . . ?
C10 C9 C18 C17 -51.1(9) . . . . ?
C10 C9 C18 C19 74.7(9) . . . . ?
C9 C8 N2 C2 -119.6(7) . . . . ?
C9 C8 N2 C7 89.7(8) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C13 C15 C14 114.8(10) . . . . ?
C8 C13 C15 C16 -118.2(9) . . . . ?
C8 C9 C18 C17 129.8(7) . . . . ?
C8 C9 C18 C19 -104.4(8) . . . . ?
C15 C13 C12 C11 177.2(5) . . . . ?
C15 C13 C8 C9 -177.1(6) . . . . ?
C15 C13 C8 N2 -1.2(6) . . . . ?
C18 C9 C8 C13 179.1(5) . . . . ?
C18 C9 C8 N2 3.1(6) . . . . ?
C20 C21 C22 C23 0.0 . . . . ?
C20 C21 C30 C29 121.3(19) . . . . ?
C20 C21 C30 C31 -111.4(10) . . . . ?
C20 C21 C30 C29A 90(3) . . . . ?
C20 C21 C30 C31A -150.0(18) . . . . ?
C20 C25 C27 C26 -104.5(8) . . . . ?
C20 C25 C27 C28 130.9(7) . . . . ?
C21 C20 C25 C24 0.0 . . . . ?
C21 C20 C25 C27 -178.7(6) . . . . ?
C21 C20 N1 C2 59.2(8) . . . . ?
C21 C20 N1 C6 -88.7(8) . . . . ?
C21 C22 C23 C24 0.0 . . . . ?
C22 C21 C30 C29 -58(2) . . . . ?
C22 C21 C30 C31 68.9(11) . . . . ?
C22 C21 C30 C29A -89(3) . . . . ?
C22 C21 C30 C31A 30.2(18) . . . . ?
C22 C23 C24 C25 0.0 . . . . ?
C23 C24 C25 C20 0.0 . . . . ?
C23 C24 C25 C27 178.7(5) . . . . ?
C24 C25 C27 C26 76.8(8) . . . . ?
C24 C25 C27 C28 -47.8(9) . . . . ?
C25 C20 C21 C22 0.0 . . . . ?
C25 C20 C21 C30 -179.8(5) . . . . ?
C25 C20 N1 C2 -123.9(7) . . . . ?
C25 C20 N1 C6 88.1(8) . . . . ?
C30 C21 C22 C23 179.8(5) . . . . ?
C32 C33 N4 C4 -8.5(11) . . . . ?
C32 C33 N4 C34 147.8(8) . . . . ?
C33 C32 N3 C4 -12.1(11) . . . . ?
C33 C32 N3 C46 141.6(7) . . . . ?
C36 C35 C34 C39 0.0 . . . . ?
C36 C35 C34 N4 174.8(5) . . . . ?
C36 C35 C44 C45 66.0(12) . . . . ?
C36 C35 C44 C43 -82(4) . . . . ?
C36 C35 C44 C43A -58(2) . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C35 C34 C39 C41 177.5(6) . . . . ?
C35 C34 N4 C4 64.3(8) . . . . ?
C35 C34 N4 C33 -87.8(8) . . . . ?
C34 C35 C44 C45 -118.9(12) . . . . ?
C34 C35 C44 C43 93(4) . . . . ?
C34 C35 C44 C43A 117(2) . . . . ?
C34 C39 C38 C37 0.0 . . . . ?
C34 C39 C41 C40 123.6(7) . . . . ?
C34 C39 C41 C42 -111.7(7) . . . . ?
C39 C34 N4 C4 -120.8(7) . . . . ?
C39 C34 N4 C33 87.1(8) . . . . ?
C39 C38 C37 C36 0.0 . . . . ?
C38 C39 C41 C40 -58.8(8) . . . . ?
C38 C39 C41 C42 65.9(8) . . . . ?
C37 C36 C35 C34 0.0 . . . . ?
C37 C36 C35 C44 175.2(6) . . . . ?
C41 C39 C38 C37 -177.6(6) . . . . ?
C44 C35 C34 C39 -175.0(6) . . . . ?
C44 C35 C34 N4 -0.2(7) . . . . ?
C50 C51 C46 C47 0.0 . . . . ?
C50 C51 C46 N3 174.2(5) . . . . ?
C50 C51 C53 C52 69.3(12) . . . . ?
C50 C51 C53 C54 -56.1(16) . . . . ?
C50 C51 C53 C52A 37(4) . . . . ?
C50 C51 C53 C54A -80(4) . . . . ?
C51 C50 C49 C48 0.0 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C51 C46 C47 C56 -178.4(6) . . . . ?
C51 C46 N3 C4 60.0(8) . . . . ?
C51 C46 N3 C32 -89.7(8) . . . . ?
C46 C51 C53 C52 -110.3(12) . . . . ?
C46 C51 C53 C54 124.3(15) . . . . ?
C46 C51 C53 C52A -142(4) . . . . ?
C46 C51 C53 C54A 101(4) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C46 C47 C56 C01E -108.0(7) . . . . ?
C46 C47 C56 C55 127.7(6) . . . . ?
C47 C46 N3 C4 -125.8(6) . . . . ?
C47 C46 N3 C32 84.6(8) . . . . ?
C47 C48 C49 C50 0.0 . . . . ?
C48 C47 C56 C01E 73.5(8) . . . . ?
C48 C47 C56 C55 -50.7(8) . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C49 C50 C51 C53 -179.7(5) . . . . ?
C53 C51 C46 C47 179.6(6) . . . . ?
C53 C51 C46 N3 -6.2(6) . . . . ?
C56 C47 C48 C49 178.5(6) . . . . ?
N1 C2 N2 C7 1.6(10) . . . . ?
N1 C2 N2 C8 -150.9(7) . . . . ?
N1 C6 C7 N2 6.5(12) . . . . ?
N1 C20 C21 C22 176.8(5) . . . . ?
N1 C20 C21 C30 -3.0(6) . . . . ?
N1 C20 C25 C24 -176.9(5) . . . . ?
N1 C20 C25 C27 4.4(6) . . . . ?
N2 C2 N1 C6 2.8(10) . . . . ?
N2 C2 N1 C20 -147.4(7) . . . . ?
N3 C4 N4 C33 1.3(9) . . . . ?
N3 C4 N4 C34 -152.1(6) . . . . ?
N3 C32 C33 N4 11.9(11) . . . . ?
N3 C46 C47 C48 -174.4(5) . . . . ?
N3 C46 C47 C56 7.2(6) . . . . ?
N4 C4 N3 C32 7.1(10) . . . . ?
N4 C4 N3 C46 -143.9(6) . . . . ?
N4 C34 C39 C38 -175.0(5) . . . . ?
N4 C34 C39 C41 2.6(6) . . . . ?
P2 C1 C2 N1 -162.8(7) . . . . ?
P2 C1 C2 N2 18.7(12) . . . . ?
P2 C1 P1 C5 0.7(10) . . . . ?
P2 C1 C5A P1A -2(3) . . . . ?
P2 C3 C4 N3 -163.2(6) . . . . ?
P2 C3 C4 N4 16.5(11) . . . . ?
P2 C3 C5 P1 1(2) . . . . ?
P2 C3 P1A C5A -0.9(14) . . . . ?
C5 C3 C4 N3 17.2(15) . . . . ?
C5 C3 C4 N4 -163.1(12) . . . . ?
C5 C3 P2 C1 -0.1(11) . . . . ?
P1 C1 C2 N1 16.8(11) . . . . ?
P1 C1 C2 N2 -161.6(7) . . . . ?
P1 C1 P2 C3 -0.5(5) . . . . ?
C5A C1 C2 N1 15.1(19) . . . . ?
C5A C1 C2 N2 -163.3(17) . . . . ?
C5A C1 P2 C3 1.2(15) . . . . ?
P1A C3 C4 N3 17.1(11) . . . . ?
P1A C3 C4 N4 -163.2(7) . . . . ?
P1A C3 P2 C1 0.0(5) . . . . ?
