#------------------------------------------------------------------------------
#$Date: 2020-06-04 03:59:06 +0300 (Thu, 04 Jun 2020) $
#$Revision: 252597 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/49/4134987.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_4134987
loop_
_publ_author_name
'Löwe, Pawel'
'Feldt, Milica'
'Wünsche, Marius A'
'Wilm, Lukas F. B.'
'Dielmann, Fabian'
_publ_section_title
;
 Oxophosphonium-Alkyne Cycloaddition Reactions: Reversible Formation of
 1,2-Oxaphosphetes and Six-membered Phosphorus Heterocycles.
;
_journal_issue                   21
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9818
_journal_page_last               9826
_journal_paper_doi               10.1021/jacs.0c03494
_journal_volume                  142
_journal_year                    2020
_chemical_formula_moiety         'C64 H81 N7 O P, C32 H12 B F24'
_chemical_formula_sum            'C96 H93 B F24 N7 O P'
_chemical_formula_weight         1858.55
_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             2018-09-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 98.973(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.4315(9)
_cell_length_b                   33.871(2)
_cell_length_c                   19.0779(11)
_cell_measurement_reflns_used    9372
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.271
_cell_measurement_theta_min      2.245
_cell_volume                     9211.3(10)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0160
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            143649
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.287
_diffrn_reflns_theta_min         1.550
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.130
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0681 before and 0.0312 after correction. The Ratio of minimum to maximum transmission is 0.8921. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_description       block
_exptl_crystal_F_000             3848
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_refine_diff_density_max         1.161
_refine_diff_density_min         -0.987
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1356
_refine_ls_number_reflns         22814
_refine_ls_number_restraints     42
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0751
_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)+(0.1125P)²+13.9160P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2072
_refine_ls_wR_factor_ref         0.2163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                19604
_reflns_number_total             22814
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja0c03494_si_003.cif
_cod_data_source_block           compound3
_cod_depositor_comments
'Adding full bibliography for 4134986--4134987.cif.'
_cod_original_cell_volume        9211.2(10)
_cod_database_code               4134987
_shelxl_version_number           2013-4
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.966
_shelx_estimated_absorpt_t_min   0.958
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C35A) \\sim Ueq, Uanis(C31A) \\sim Ueq, Uanis(C27A) \\sim Ueq, Uanis(C8A)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(F1A) \\sim Ueq, Uanis(C37A) \\sim Ueq:
with sigma of 0.006 and sigma for terminal atoms of 0.01
3. Others
 Sof(C6)=Sof(H6)=Sof(C7)=Sof(H7)=Sof(C8)=Sof(H8)=Sof(C9)=Sof(H9)=Sof(C10)=
 Sof(H10)=1-FVAR(1)
 Sof(C6A)=Sof(H6A)=Sof(C7A)=Sof(H7A)=Sof(C8A)=Sof(H8A)=Sof(C9A)=Sof(H9A)=
 Sof(C10A)=Sof(H10A)=FVAR(1)
 Sof(F1A)=Sof(F2A)=Sof(F3A)=1-FVAR(2)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(2)
 Sof(C27)=Sof(C28)=Sof(H28)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(H30)=Sof(C31)=
 Sof(C32)=Sof(H32)=Sof(C33)=Sof(H33A)=Sof(H33B)=Sof(H33C)=Sof(H34D)=Sof(H34E)=
 Sof(H34F)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36D)=Sof(H36E)=Sof(H36F)=Sof(C37)=
 Sof(H37A)=Sof(H37B)=Sof(H37C)=1-FVAR(3)
 Sof(C27A)=Sof(C28A)=Sof(H28A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(H30A)=
 Sof(C31A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=
 Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=
 Sof(H36B)=Sof(H36C)=Sof(C37A)=Sof(H37D)=Sof(H37E)=Sof(H37F)=FVAR(3)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C32(H32), C32A(H32A), C35A(H35A), C35(H35), C47(H47),
 C50(H50), C59(H59), C62(H62)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C6A(H6A), C6(H6), C7(H7), C7A(H7A), C8(H8), C8A(H8A), C9A(H9A),
 C9(H9), C10A(H10A), C10(H10), C12(H12), C13(H13), C16(H16), C17(H17), C18(H18),
  C28A(H28A), C28(H28), C29A(H29A), C29(H29), C30(H30), C30A(H30A), C39(H39),
 C40(H40), C43(H43), C44(H44), C45(H45), C55(H55), C56(H56), C57(H57), C66(H66),
  C68(H68), C70(H70), C74(H74), C76(H76), C78(H78), C82(H82), C84(H84),
 C86(H86), C90(H90), C92(H92), C94(H94)
4.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C33(H33A,H33B,H33C), C33A(H33D,H33E,H33F),
 C34(H34A,H34B,H34C), C34(H34D,H34E,H34F), C36A(H36A,H36B,H36C), C36(H36D,H36E,
 H36F), C37(H37A,H37B,H37C), C37A(H37D,H37E,H37F), C48(H48A,H48B,H48C),
 C49(H49A,H49B,H49C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C60(H60A,H60B,
 H60C), C61(H61A,H61B,H61C), C63(H63A,H63B,H63C), C64(H64A,H64B,H64C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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 0.58213(3) 0.35506(2) 0.82936(2) 0.01340(11) Uani 1 1 d . . . . .
O1 O 0.55213(11) 0.28235(4) 0.73522(9) 0.0244(3) Uani 1 1 d . . . . .
N1 N 0.64711(12) 0.33771(5) 0.77097(9) 0.0194(3) Uani 1 1 d . . . . .
N2 N 0.54766(12) 0.39768(5) 0.80614(10) 0.0207(3) Uani 1 1 d . . . . .
N3 N 0.51192(12) 0.45217(5) 0.73057(9) 0.0208(3) Uani 1 1 d . . . . .
N4 N 0.39166(12) 0.41812(5) 0.75190(9) 0.0200(3) Uani 1 1 d . . . . .
N5 N 0.64323(11) 0.35912(5) 0.90539(9) 0.0173(3) Uani 1 1 d . . . . .
N6 N 0.79456(12) 0.35426(5) 0.97188(9) 0.0197(3) Uani 1 1 d . . . . .
N7 N 0.70882(13) 0.30149(5) 0.97308(10) 0.0220(4) Uani 1 1 d . . . . .
C1 C 0.62632(14) 0.30756(6) 0.73302(11) 0.0204(4) Uani 1 1 d . . . . .
C2 C 0.68162(18) 0.29379(7) 0.67722(14) 0.0323(5) Uani 1 1 d . . . . .
H2A H 0.7027 0.2666 0.6875 0.048 Uiso 1 1 calc GR . . . .
H2B H 0.7362 0.3110 0.6771 0.048 Uiso 1 1 calc GR . . . .
H2C H 0.6420 0.2948 0.6306 0.048 Uiso 1 1 calc GR . . . .
C3 C 0.49315(13) 0.31914(6) 0.82590(10) 0.0160(3) Uani 1 1 d . . . . .
H3 H 0.4463 0.3220 0.8555 0.019 Uiso 1 1 calc R . . . .
C4 C 0.48992(13) 0.28793(6) 0.78272(11) 0.0181(4) Uani 1 1 d . . . . .
C5 C 0.41998(15) 0.25580(6) 0.77717(12) 0.0245(4) Uani 1 1 d . . . . .
C6A C 0.3480(12) 0.2547(7) 0.8178(11) 0.026(3) Uani 0.348(18) 1 d . . P A 1
H6A H 0.3448 0.2746 0.8524 0.031 Uiso 0.348(18) 1 calc R . P A 1
C6 C 0.3706(7) 0.2490(3) 0.8305(6) 0.0292(17) Uani 0.652(18) 1 d . . P A 2
H6 H 0.3832 0.2643 0.8727 0.035 Uiso 0.652(18) 1 calc R . P A 2
C7 C 0.3009(7) 0.2196(3) 0.8247(6) 0.0327(18) Uani 0.652(18) 1 d . . P A 2
H7 H 0.2696 0.2142 0.8639 0.039 Uiso 0.652(18) 1 calc R . P A 2
C7A C 0.2816(13) 0.2255(6) 0.8090(10) 0.025(3) Uani 0.348(18) 1 d . . P A 1
H7A H 0.2266 0.2278 0.8305 0.030 Uiso 0.348(18) 1 calc R . P A 1
C8 C 0.2784(7) 0.1994(3) 0.7647(7) 0.041(2) Uani 0.652(18) 1 d . U P A 2
H8 H 0.2306 0.1799 0.7611 0.049 Uiso 0.652(18) 1 calc R . P A 2
C8A C 0.2956(13) 0.1917(5) 0.7671(10) 0.030(3) Uani 0.348(18) 1 d . U P A 1
H8A H 0.2517 0.1706 0.7620 0.036 Uiso 0.348(18) 1 calc R . P A 1
C9A C 0.3704(14) 0.1903(4) 0.7360(8) 0.059(4) Uani 0.348(18) 1 d . . P A 1
H9A H 0.3799 0.1676 0.7086 0.071 Uiso 0.348(18) 1 calc R . P A 1
C9 C 0.3252(8) 0.2069(3) 0.7061(5) 0.076(4) Uani 0.652(18) 1 d . . P A 2
H9 H 0.3093 0.1925 0.6633 0.092 Uiso 0.652(18) 1 calc R . P A 2
C10A C 0.4366(11) 0.2206(4) 0.7411(7) 0.042(3) Uani 0.348(18) 1 d . . P A 1
H10A H 0.4921 0.2177 0.7207 0.050 Uiso 0.348(18) 1 calc R . P A 1
C10 C 0.3948(7) 0.2357(3) 0.7121(5) 0.057(3) Uani 0.652(18) 1 d . . P A 2
H10 H 0.4252 0.2418 0.6727 0.069 Uiso 0.652(18) 1 calc R . P A 2
C11 C 0.48764(13) 0.41932(6) 0.76531(10) 0.0164(3) Uani 1 1 d . . . . .
C12 C 0.43212(16) 0.47121(7) 0.69672(13) 0.0272(5) Uani 1 1 d . . . . .
H12 H 0.4304 0.4949 0.6698 0.033 Uiso 1 1 calc R . . . .
C13 C 0.35811(16) 0.45010(7) 0.70904(13) 0.0277(5) Uani 1 1 d . . . . .
H13 H 0.2942 0.4558 0.6918 0.033 Uiso 1 1 calc R . . . .
C14 C 0.60588(15) 0.46694(6) 0.73230(12) 0.0240(4) Uani 1 1 d . . . . .
C15 C 0.65652(17) 0.45369(8) 0.67982(14) 0.0313(5) Uani 1 1 d . . . . .
C16 C 0.74571(19) 0.46985(9) 0.68099(17) 0.0414(6) Uani 1 1 d . . . . .
H16 H 0.7828 0.4619 0.6465 0.050 Uiso 1 1 calc R . . . .
C17 C 0.78047(19) 0.49718(9) 0.73158(19) 0.0464(7) Uani 1 1 d . . . . .
H17 H 0.8413 0.5078 0.7314 0.056 Uiso 1 1 calc R . . . .
C18 C 0.72941(19) 0.50937(9) 0.78221(18) 0.0431(7) Uani 1 1 d . . . . .
H18 H 0.7552 0.5282 0.8167 0.052 Uiso 1 1 calc R . . . .
C19 C 0.63921(17) 0.49431(7) 0.78365(14) 0.0312(5) Uani 1 1 d . . . . .
C20 C 0.6147(2) 0.42280(9) 0.62512(16) 0.0404(6) Uani 1 1 d . . . . .
H20 H 0.5730 0.4054 0.6488 0.048 Uiso 1 1 calc R . . . .
C21 C 0.6867(3) 0.39658(11) 0.59884(18) 0.0514(8) Uani 1 1 d . . . . .
H21A H 0.7257 0.4124 0.5719 0.077 Uiso 1 1 calc GR . . . .
H21B H 0.6547 0.3759 0.5682 0.077 Uiso 1 1 calc GR . . . .
H21C H 0.7263 0.3844 0.6394 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.5536(3) 0.44237(12) 0.5623(2) 0.0636(10) Uani 1 1 d . . . . .
H22A H 0.5030 0.4571 0.5792 0.095 Uiso 1 1 calc GR . . . .
H22B H 0.5265 0.4221 0.5286 0.095 Uiso 1 1 calc GR . . . .
H22C H 0.5919 0.4605 0.5388 0.095 Uiso 1 1 calc GR . . . .
C23 C 0.58299(19) 0.50673(9) 0.84094(14) 0.0382(6) Uani 1 1 d . . . . .
H23 H 0.5174 0.4970 0.8263 0.046 Uiso 1 1 calc R . . . .
C24 C 0.6212(3) 0.48669(10) 0.91104(17) 0.0524(8) Uani 1 1 d . . . . .
H24A H 0.6209 0.4580 0.9043 0.079 Uiso 1 1 calc GR . . . .
H24B H 0.5818 0.4935 0.9467 0.079 Uiso 1 1 calc GR . . . .
H24C H 0.6856 0.4957 0.9272 0.079 Uiso 1 1 calc GR . . . .
C25 C 0.5778(3) 0.55143(11) 0.8495(2) 0.0577(9) Uani 1 1 d . . . . .
H25A H 0.6405 0.5617 0.8674 0.087 Uiso 1 1 calc GR . . . .
H25B H 0.5352 0.5578 0.8832 0.087 Uiso 1 1 calc GR . . . .
H25C H 0.5545 0.5635 0.8034 0.087 Uiso 1 1 calc GR . . . .
C26 C 0.33230(13) 0.38762(6) 0.77210(11) 0.0191(4) Uani 1 1 d . . . . .
C27A C 0.2913(16) 0.3537(7) 0.7334(11) 0.026(5) Uani 0.227(9) 1 d . U P B 1
C27 C 0.3035(4) 0.35953(17) 0.7187(3) 0.0197(10) Uani 0.773(9) 1 d . . P B 2
C28A C 0.2413(13) 0.3279(6) 0.7650(13) 0.031(4) Uani 0.227(9) 1 d . . P B 1
H28A H 0.2136 0.3062 0.7380 0.037 Uiso 0.227(9) 1 calc R . P B 1
C28 C 0.2428(4) 0.33013(16) 0.7354(3) 0.0322(12) Uani 0.773(9) 1 d . . P B 2
H28 H 0.2214 0.3103 0.7015 0.039 Uiso 0.773(9) 1 calc R . P B 2
C29A C 0.2281(13) 0.3313(6) 0.8337(13) 0.036(4) Uani 0.227(9) 1 d . . P B 1
H29A H 0.1933 0.3114 0.8534 0.043 Uiso 0.227(9) 1 calc R . P B 1
C29 C 0.2136(4) 0.32974(17) 0.8009(4) 0.0399(14) Uani 0.773(9) 1 d . . P B 2
H29 H 0.1738 0.3091 0.8122 0.048 Uiso 0.773(9) 1 calc R . P B 2
C30 C 0.2411(5) 0.3586(3) 0.8501(3) 0.0360(14) Uani 0.773(9) 1 d . . P B 2
H30 H 0.2193 0.3580 0.8945 0.043 Uiso 0.773(9) 1 calc R . P B 2
C30A C 0.2625(15) 0.3615(7) 0.8744(12) 0.032(4) Uani 0.227(9) 1 d . . P B 1
H30A H 0.2498 0.3626 0.9217 0.038 Uiso 0.227(9) 1 calc R . P B 1
C31A C 0.3188(14) 0.3932(7) 0.8502(10) 0.019(4) Uani 0.227(9) 1 d . U P B 1
C31 C 0.3005(4) 0.38889(18) 0.8358(3) 0.0212(10) Uani 0.773(9) 1 d . . P B 2
C32 C 0.3321(3) 0.36159(15) 0.6452(2) 0.0308(9) Uani 0.773(9) 1 d . . P B 2
H32 H 0.3863 0.3802 0.6472 0.037 Uiso 0.773(9) 1 calc R . P B 2
C32A C 0.3003(12) 0.3518(4) 0.6557(9) 0.033(3) Uani 0.227(9) 1 d . . P B 1
H32A H 0.2774 0.3247 0.6418 0.040 Uiso 0.227(9) 1 calc R . P B 1
C33 C 0.3613(4) 0.32153(14) 0.6186(2) 0.0567(15) Uani 0.773(9) 1 d . . P B 2
H33A H 0.4169 0.3119 0.6501 0.085 Uiso 0.773(9) 1 calc GR . P B 2
H33B H 0.3759 0.3244 0.5704 0.085 Uiso 0.773(9) 1 calc GR . P B 2
H33C H 0.3099 0.3026 0.6183 0.085 Uiso 0.773(9) 1 calc GR . P B 2
C33A C 0.3994(10) 0.3526(5) 0.6342(7) 0.048(4) Uani 0.227(9) 1 d . . P B 1
H33D H 0.4295 0.3780 0.6479 0.072 Uiso 0.227(9) 1 calc GR . P B 1
H33E H 0.3942 0.3492 0.5828 0.072 Uiso 0.227(9) 1 calc GR . P B 1
H33F H 0.4373 0.3312 0.6584 0.072 Uiso 0.227(9) 1 calc GR . P B 1
C34 C 0.2496(3) 0.37827(11) 0.59315(18) 0.0565(9) Uani 1 1 d . . . . .
H34A H 0.1815 0.3758 0.5905 0.085 Uiso 0.227(9) 1 calc GR . P B 1
H34B H 0.2679 0.3695 0.5483 0.085 Uiso 0.227(9) 1 calc GR . P B 1
H34C H 0.2680 0.4059 0.6018 0.085 Uiso 0.227(9) 1 calc GR . P B 1
H34D H 0.1979 0.3592 0.5872 0.085 Uiso 0.773(9) 1 calc GR . P B 2
H34E H 0.2698 0.3831 0.5472 0.085 Uiso 0.773(9) 1 calc GR . P B 2
H34F H 0.2286 0.4031 0.6119 0.085 Uiso 0.773(9) 1 calc GR . P B 2
C35A C 0.3544(11) 0.4260(6) 0.8929(10) 0.018(3) Uani 0.227(9) 1 d . U P B 1
H35A H 0.3910 0.4442 0.8663 0.021 Uiso 0.227(9) 1 calc R . P B 1
C35 C 0.3245(4) 0.4232(2) 0.8879(3) 0.0303(11) Uani 0.773(9) 1 d . . P B 2
H35 H 0.3324 0.4471 0.8584 0.036 Uiso 0.773(9) 1 calc R . P B 2
C36A C 0.2763(13) 0.4470(6) 0.9189(11) 0.046(4) Uani 0.227(9) 1 d . . P B 1
H36A H 0.2464 0.4292 0.9492 0.069 Uiso 0.227(9) 1 calc GR . P B 1
H36B H 0.2301 0.4553 0.8784 0.069 Uiso 0.227(9) 1 calc GR . P B 1
H36C H 0.3008 0.4702 0.9462 0.069 Uiso 0.227(9) 1 calc GR . P B 1
C36 C 0.2468(5) 0.4332(2) 0.9310(3) 0.0573(16) Uani 0.773(9) 1 d . . P B 2
H36D H 0.1865 0.4346 0.8993 0.086 Uiso 0.773(9) 1 calc GR . P B 2
H36E H 0.2602 0.4587 0.9546 0.086 Uiso 0.773(9) 1 calc GR . P B 2
H36F H 0.2438 0.4126 0.9667 0.086 Uiso 0.773(9) 1 calc GR . P B 2
C37 C 0.4216(7) 0.4177(3) 0.9407(6) 0.0449(19) Uani 0.773(9) 1 d . . P B 2
H37A H 0.4153 0.3962 0.9739 0.067 Uiso 0.773(9) 1 calc GR . P B 2
H37B H 0.4372 0.4422 0.9672 0.067 Uiso 0.773(9) 1 calc GR . P B 2
H37C H 0.4716 0.4114 0.9132 0.067 Uiso 0.773(9) 1 calc GR . P B 2
C37A C 0.409(2) 0.4089(8) 0.9462(17) 0.033(5) Uani 0.227(9) 1 d . U P B 1
H37D H 0.4236 0.4278 0.9853 0.050 Uiso 0.227(9) 1 calc GR . P B 1
H37E H 0.4669 0.4001 0.9306 0.050 Uiso 0.227(9) 1 calc GR . P B 1
H37F H 0.3761 0.3861 0.9625 0.050 Uiso 0.227(9) 1 calc GR . P B 1
C38 C 0.70901(14) 0.33885(6) 0.94470(10) 0.0171(4) Uani 1 1 d . . . . .
C39 C 0.79436(17) 0.29463(7) 1.01625(13) 0.0307(5) Uani 1 1 d . . . . .
H39 H 0.8121 0.2710 1.0418 0.037 Uiso 1 1 calc R . . . .
C40 C 0.84698(16) 0.32690(7) 1.01549(13) 0.0291(5) Uani 1 1 d . . . . .
H40 H 0.9088 0.3305 1.0402 0.035 Uiso 1 1 calc R . . . .
C41 C 0.63535(15) 0.27219(6) 0.96616(11) 0.0231(4) Uani 1 1 d . . . . .
C42 C 0.65079(17) 0.23695(6) 0.93124(13) 0.0272(4) Uani 1 1 d . . . . .
C43 C 0.5852(2) 0.20668(7) 0.93300(16) 0.0383(6) Uani 1 1 d . . . . .
H43 H 0.5932 0.1824 0.9099 0.046 Uiso 1 1 calc R . . . .
C44 C 0.5095(2) 0.21162(9) 0.9676(2) 0.0514(8) Uani 1 1 d . . . . .
H44 H 0.4662 0.1906 0.9685 0.062 Uiso 1 1 calc R . . . .
C45 C 0.4952(2) 0.24696(9) 1.00112(19) 0.0468(7) Uani 1 1 d . . . . .
H45 H 0.4417 0.2499 1.0240 0.056 Uiso 1 1 calc R . . . .
C46 C 0.55854(18) 0.27821(7) 1.00163(13) 0.0307(5) Uani 1 1 d . . . . .
C47 C 0.73510(19) 0.23003(7) 0.89400(16) 0.0370(6) Uani 1 1 d . . . . .
H47 H 0.7669 0.2560 0.8897 0.044 Uiso 1 1 calc R . . . .
C48 C 0.7063(3) 0.21313(9) 0.81922(18) 0.0490(7) Uani 1 1 d . . . . .
H48A H 0.6790 0.1868 0.8225 0.074 Uiso 1 1 calc GR . . . .
H48B H 0.7616 0.2112 0.7954 0.074 Uiso 1 1 calc GR . . . .
H48C H 0.6598 0.2306 0.7919 0.074 Uiso 1 1 calc GR . . . .
C49 C 0.8056(2) 0.20200(10) 0.9376(2) 0.0566(9) Uani 1 1 d . . . . .
H49A H 0.8237 0.2127 0.9855 0.085 Uiso 1 1 calc GR . . . .
H49B H 0.8615 0.1994 0.9145 0.085 Uiso 1 1 calc GR . . . .
H49C H 0.7767 0.1760 0.9405 0.085 Uiso 1 1 calc GR . . . .
C50 C 0.5464(2) 0.31618(8) 1.04181(14) 0.0369(6) Uani 1 1 d . . . . .
H50 H 0.5677 0.3385 1.0140 0.044 Uiso 1 1 calc R . . . .
C51 C 0.6085(3) 0.31589(10) 1.11502(16) 0.0521(8) Uani 1 1 d . . . . .
H51A H 0.5895 0.2941 1.1434 0.078 Uiso 1 1 calc GR . . . .
H51B H 0.6014 0.3410 1.1392 0.078 Uiso 1 1 calc GR . . . .
H51C H 0.6743 0.3124 1.1091 0.078 Uiso 1 1 calc GR . . . .
C52 C 0.4443(3) 0.32397(10) 1.0501(2) 0.0557(9) Uani 1 1 d . . . . .
H52A H 0.4046 0.3222 1.0036 0.084 Uiso 1 1 calc GR . . . .
H52B H 0.4389 0.3504 1.0698 0.084 Uiso 1 1 calc GR . . . .
H52C H 0.4240 0.3043 1.0822 0.084 Uiso 1 1 calc GR . . . .
C53 C 0.82483(14) 0.39432(6) 0.96371(11) 0.0207(4) Uani 1 1 d . . . . .
C54 C 0.81301(16) 0.42135(7) 1.01709(12) 0.0267(4) Uani 1 1 d . . . . .
C55 C 0.85057(19) 0.45913(8) 1.01148(16) 0.0374(6) Uani 1 1 d . . . . .
H55 H 0.8451 0.4782 1.0471 0.045 Uiso 1 1 calc R . . . .
C56 C 0.89515(19) 0.46913(8) 0.95537(17) 0.0405(6) Uani 1 1 d . . . . .
H56 H 0.9196 0.4950 0.9524 0.049 Uiso 1 1 calc R . . . .
C57 C 0.90461(17) 0.44179(8) 0.90317(15) 0.0350(5) Uani 1 1 d . . . . .
H57 H 0.9351 0.4492 0.8645 0.042 Uiso 1 1 calc R . . . .
C58 C 0.87020(15) 0.40359(7) 0.90624(12) 0.0254(4) Uani 1 1 d . . . . .
C59 C 0.76595(19) 0.40962(8) 1.07943(13) 0.0338(5) Uani 1 1 d . . . . .
H59 H 0.7296 0.3849 1.0661 0.041 Uiso 1 1 calc R . . . .
C60 C 0.8395(2) 0.40023(10) 1.14430(15) 0.0476(7) Uani 1 1 d . . . . .
H60A H 0.8803 0.3789 1.1325 0.071 Uiso 1 1 calc GR . . . .
H60B H 0.8078 0.3919 1.1837 0.071 Uiso 1 1 calc GR . . . .
H60C H 0.8772 0.4238 1.1581 0.071 Uiso 1 1 calc GR . . . .
C61 C 0.6967(2) 0.44091(11) 1.09771(16) 0.0478(7) Uani 1 1 d . . . . .
H61A H 0.7306 0.4655 1.1115 0.072 Uiso 1 1 calc GR . . . .
H61B H 0.6665 0.4315 1.1371 0.072 Uiso 1 1 calc GR . . . .
H61C H 0.6489 0.4458 1.0562 0.072 Uiso 1 1 calc GR . . . .
C62 C 0.88399(17) 0.37321(8) 0.85074(13) 0.0329(5) Uani 1 1 d . . . . .
H62 H 0.8432 0.3500 0.8570 0.040 Uiso 1 1 calc R . . . .
C63 C 0.8549(2) 0.38909(10) 0.77555(14) 0.0460(7) Uani 1 1 d . . . . .
H63A H 0.7913 0.4000 0.7709 0.069 Uiso 1 1 calc GR . . . .
H63B H 0.8561 0.3676 0.7413 0.069 Uiso 1 1 calc GR . . . .
H63C H 0.8986 0.4099 0.7662 0.069 Uiso 1 1 calc GR . . . .
C64 C 0.9856(3) 0.35897(17) 0.8616(2) 0.0831(16) Uani 1 1 d . . . . .
H64A H 1.0275 0.3815 0.8586 0.125 Uiso 1 1 calc GR . . . .
H64B H 0.9938 0.3397 0.8248 0.125 Uiso 1 1 calc GR . . . .
H64C H 1.0009 0.3466 0.9084 0.125 Uiso 1 1 calc GR . . . .
F1 F 0.0599(3) 0.48774(8) 0.80489(19) 0.0672(11) Uani 0.812(6) 1 d . . P C 1
F1A F 0.0152(7) 0.4769(3) 0.7559(8) 0.047(3) Uani 0.188(6) 1 d . U P C 2
F2A F 0.1067(11) 0.4557(3) 0.6968(7) 0.059(4) Uani 0.188(6) 1 d . . P C 2
F2 F 0.0138(2) 0.46508(8) 0.7034(2) 0.0754(13) Uani 0.812(6) 1 d . . P C 1
F3A F 0.1624(9) 0.4782(4) 0.8002(7) 0.058(4) Uani 0.188(6) 1 d . . P C 2
F3 F 0.15791(17) 0.45949(8) 0.7487(2) 0.0621(14) Uani 0.812(6) 1 d . . P C 1
F4 F 0.31485(11) 0.60533(6) 0.61741(10) 0.0474(4) Uani 1 1 d . . . . .
F5 F 0.32995(11) 0.61675(5) 0.72840(10) 0.0444(4) Uani 1 1 d . . . . .
F6 F 0.37138(10) 0.56082(5) 0.69231(11) 0.0468(4) Uani 1 1 d . . . . .
F7 F 0.07614(17) 0.60602(6) 0.39893(11) 0.0604(6) Uani 1 1 d . . . . .
F8 F -0.01258(18) 0.64439(11) 0.33217(11) 0.0934(10) Uani 1 1 d . . . . .
F9 F 0.11844(17) 0.66545(7) 0.38656(13) 0.0711(7) Uani 1 1 d . . . . .
F10 F -0.1618(3) 0.75664(9) 0.43618(16) 0.1066(12) Uani 1 1 d . . . . .
F11 F -0.1017(4) 0.76754(9) 0.5404(3) 0.203(3) Uani 1 1 d . . . . .
F12 F -0.2279(2) 0.74036(8) 0.51900(17) 0.0946(10) Uani 1 1 d . . . . .
F13 F 0.0916(3) 0.74069(9) 0.7652(2) 0.1360(18) Uani 1 1 d . . . . .
F14 F 0.05601(16) 0.74268(6) 0.86659(13) 0.0681(7) Uani 1 1 d . . . . .
F15 F -0.04168(17) 0.76197(5) 0.78032(12) 0.0661(6) Uani 1 1 d . . . . .
F16 F -0.1233(2) 0.57915(6) 0.89194(11) 0.0671(6) Uani 1 1 d . . . . .
F17 F -0.0911(2) 0.62928(9) 0.95508(11) 0.0968(11) Uani 1 1 d . . . . .
F18 F -0.22221(17) 0.62425(10) 0.88893(17) 0.0982(11) Uani 1 1 d . . . . .
F19 F -0.44890(12) 0.61547(6) 0.58415(11) 0.0514(5) Uani 1 1 d . . . . .
F20 F -0.46699(12) 0.55571(6) 0.61510(11) 0.0531(5) Uani 1 1 d . . . . .
F21 F -0.39805(13) 0.59752(8) 0.68903(10) 0.0637(6) Uani 1 1 d . . . . .
F22 F -0.29626(15) 0.49198(7) 0.44473(11) 0.0643(6) Uani 1 1 d . . . . .
F23 F -0.16894(18) 0.51779(6) 0.42710(10) 0.0629(6) Uani 1 1 d . . . . .
F24 F -0.16710(16) 0.47417(6) 0.50714(10) 0.0566(5) Uani 1 1 d . . . . .
C65 C 0.03952(14) 0.58473(6) 0.65768(11) 0.0213(4) Uani 1 1 d . . . . .
C66 C 0.02932(15) 0.54691(6) 0.68547(12) 0.0233(4) Uani 1 1 d . . . . .
H66 H -0.0320 0.5371 0.6871 0.028 Uiso 1 1 calc R . . . .
C67 C 0.10585(15) 0.52329(6) 0.71065(12) 0.0243(4) Uani 1 1 d . . . . .
C68 C 0.19710(15) 0.53624(6) 0.70910(11) 0.0223(4) Uani 1 1 d . . . . .
H68 H 0.2496 0.5203 0.7269 0.027 Uiso 1 1 calc R . . . .
C69 C 0.20858(14) 0.57317(6) 0.68072(11) 0.0214(4) Uani 1 1 d . . . . .
C70 C 0.13216(14) 0.59716(6) 0.65569(11) 0.0214(4) Uani 1 1 d . . . . .
H70 H 0.1428 0.6224 0.6369 0.026 Uiso 1 1 calc R . . . .
C71 C 0.08780(18) 0.48405(8) 0.74162(16) 0.0373(6) Uani 1 1 d . . . . .
C72 C 0.30590(15) 0.58863(7) 0.67941(14) 0.0280(5) Uani 1 1 d . . . . .
C73 C -0.04458(16) 0.64326(7) 0.57147(12) 0.0254(4) Uani 1 1 d . . . . .
C74 C 0.00076(16) 0.63200(7) 0.51450(12) 0.0276(4) Uani 1 1 d . . . . .
H74 H 0.0341 0.6077 0.5170 0.033 Uiso 1 1 calc R . . . .
C75 C -0.00206(18) 0.65564(8) 0.45442(13) 0.0323(5) Uani 1 1 d . . . . .
C76 C -0.0488(2) 0.69155(8) 0.44876(15) 0.0384(6) Uani 1 1 d . . . . .
H76 H -0.0496 0.7078 0.4081 0.046 Uiso 1 1 calc R . . . .
C77 C -0.0943(2) 0.70297(8) 0.50406(15) 0.0363(6) Uani 1 1 d . . . . .
C78 C -0.09247(17) 0.67951(7) 0.56460(14) 0.0312(5) Uani 1 1 d . . . . .
H78 H -0.1242 0.6883 0.6018 0.037 Uiso 1 1 calc R . . . .
C79 C 0.0450(2) 0.64304(9) 0.39385(14) 0.0368(6) Uani 1 1 d . . . . .
C80 C -0.1442(3) 0.74196(10) 0.5002(2) 0.0545(8) Uani 1 1 d . . . . .
C81 C -0.05635(15) 0.63673(6) 0.71204(12) 0.0240(4) Uani 1 1 d . . . . .
C82 C -0.01586(16) 0.67435(7) 0.72550(14) 0.0290(5) Uani 1 1 d . . . . .
H82 H 0.0124 0.6870 0.6897 0.035 Uiso 1 1 calc R . . . .
C83 C -0.01639(16) 0.69344(7) 0.79029(14) 0.0302(5) Uani 1 1 d . . . . .
C84 C -0.05514(16) 0.67591(7) 0.84447(13) 0.0298(5) Uani 1 1 d . . . . .
H84 H -0.0571 0.6894 0.8879 0.036 Uiso 1 1 calc R . . . .
C85 C -0.09103(16) 0.63807(7) 0.83352(12) 0.0275(4) Uani 1 1 d . . . . .
C86 C -0.09289(15) 0.61862(7) 0.76835(11) 0.0237(4) Uani 1 1 d . . . . .
H86 H -0.1191 0.5929 0.7621 0.028 Uiso 1 1 calc R . . . .
C87 C 0.0224(2) 0.73475(9) 0.79989(18) 0.0427(6) Uani 1 1 d . . . . .
C88 C -0.1325(2) 0.61777(8) 0.89197(13) 0.0363(6) Uani 1 1 d . . . . .
C89 C -0.14622(15) 0.58766(6) 0.61019(11) 0.0225(4) Uani 1 1 d . . . . .
C90 C -0.23486(15) 0.59636(7) 0.62821(12) 0.0256(4) Uani 1 1 d . . . . .
H90 H -0.2404 0.6172 0.6607 0.031 Uiso 1 1 calc R . . . .
C91 C -0.31484(16) 0.57522(7) 0.59963(12) 0.0276(4) Uani 1 1 d . . . . .
C92 C -0.31088(17) 0.54530(8) 0.55072(13) 0.0301(5) Uani 1 1 d . . . . .
H92 H -0.3656 0.5311 0.5311 0.036 Uiso 1 1 calc R . . . .
C93 C -0.22396(17) 0.53672(7) 0.53128(12) 0.0275(4) Uani 1 1 d . . . . .
C94 C -0.14343(16) 0.55736(7) 0.56028(11) 0.0248(4) Uani 1 1 d . . . . .
H94 H -0.0852 0.5508 0.5459 0.030 Uiso 1 1 calc R . . . .
C95 C -0.40719(18) 0.58560(9) 0.62205(14) 0.0362(5) Uani 1 1 d . . . . .
C96 C -0.2142(2) 0.50498(8) 0.47790(13) 0.0360(5) Uani 1 1 d . . . . .
B1 B -0.05120(15) 0.61365(6) 0.63807(12) 0.0174(4) Uani 1 1 d . . . . .
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 P1 C3 102.34(9) . . ?
N2 P1 N1 108.77(10) . . ?
N2 P1 N5 106.61(9) . . ?
N2 P1 C3 115.33(9) . . ?
N5 P1 N1 110.57(9) . . ?
N5 P1 C3 113.14(9) . . ?
C1 O1 C4 121.51(16) . . ?
C1 N1 P1 124.03(15) . . ?
C11 N2 P1 147.36(16) . . ?
C11 N3 C12 110.28(17) . . ?
C11 N3 C14 125.62(17) . . ?
C12 N3 C14 123.97(18) . . ?
C11 N4 C13 109.55(17) . . ?
C11 N4 C26 126.93(17) . . ?
C13 N4 C26 123.31(17) . . ?
C38 N5 P1 136.96(15) . . ?
C38 N6 C40 110.39(18) . . ?
C38 N6 C53 126.15(17) . . ?
C40 N6 C53 123.17(17) . . ?
C38 N7 C39 109.28(18) . . ?
C38 N7 C41 130.00(17) . . ?
C39 N7 C41 120.67(18) . . ?
O1 C1 C2 109.35(18) . . ?
N1 C1 O1 127.02(18) . . ?
N1 C1 C2 123.63(19) . . ?
C4 C3 P1 121.60(15) . . ?
O1 C4 C5 110.98(17) . . ?
C3 C4 O1 123.21(17) . . ?
C3 C4 C5 125.79(18) . . ?
C6A C5 C4 122.8(10) . . ?
C6A C5 C10A 116.5(11) . . ?
C6 C5 C4 120.4(5) . . ?
C6 C5 C10 119.2(5) . . ?
C10A C5 C4 119.4(4) . . ?
C10 C5 C4 119.8(3) . . ?
C7A C6A C5 121.4(19) . . ?
C5 C6 C7 121.1(10) . . ?
C8 C7 C6 120.5(11) . . ?
C6A C7A C8A 119.4(19) . . ?
C7 C8 C9 120.3(9) . . ?
C9A C8A C7A 118.7(16) . . ?
C8A C9A C10A 123.0(12) . . ?
C10 C9 C8 119.2(6) . . ?
C9A C10A C5 119.3(9) . . ?
C9 C10 C5 119.5(5) . . ?
N2 C11 N3 123.54(18) . . ?
N2 C11 N4 131.04(18) . . ?
N3 C11 N4 105.16(16) . . ?
C13 C12 N3 107.30(19) . . ?
C12 C13 N4 107.71(19) . . ?
C15 C14 N3 117.8(2) . . ?
C19 C14 N3 118.2(2) . . ?
C19 C14 C15 124.0(2) . . ?
C14 C15 C20 120.7(2) . . ?
C16 C15 C14 116.4(3) . . ?
C16 C15 C20 122.8(2) . . ?
C17 C16 C15 120.7(3) . . ?
C18 C17 C16 121.4(2) . . ?
C17 C18 C19 120.6(3) . . ?
C14 C19 C18 116.9(3) . . ?
C14 C19 C23 122.1(2) . . ?
C18 C19 C23 121.0(2) . . ?
C21 C20 C15 114.2(3) . . ?
C21 C20 C22 109.8(3) . . ?
C22 C20 C15 110.9(3) . . ?
C19 C23 C24 110.3(3) . . ?
C19 C23 C25 113.1(3) . . ?
C24 C23 C25 111.4(3) . . ?
N4 C26 C27A 130.7(8) . . ?
N4 C26 C31A 110.0(8) . . ?
C27A C26 C31A 119.2(10) . . ?
C27 C26 N4 114.5(3) . . ?
C31 C26 N4 121.0(3) . . ?
C31 C26 C27 124.2(4) . . ?
C26 C27A C32A 116.4(14) . . ?
C28A C27A C26 119.9(17) . . ?
C28A C27A C32A 123(2) . . ?
C26 C27 C32 122.8(4) . . ?
C28 C27 C26 116.3(5) . . ?
C28 C27 C32 120.8(5) . . ?
C27A C28A C29A 123.2(19) . . ?
C29 C28 C27 120.3(5) . . ?
C30A C29A C28A 121.9(18) . . ?
C30 C29 C28 121.0(5) . . ?
C29 C30 C31 121.0(6) . . ?
C29A C30A C31A 123.7(18) . . ?
C30A C31A C26 112.0(14) . . ?
C35A C31A C26 123.9(16) . . ?
C35A C31A C30A 124.1(17) . . ?
C26 C31 C30 117.0(5) . . ?
C26 C31 C35 121.8(5) . . ?
C30 C31 C35 121.1(6) . . ?
C27 C32 C33 113.1(4) . . ?
C27 C32 C34 108.6(4) . . ?
C33 C32 C34 109.7(3) . . ?
C27A C32A C33A 119.0(14) . . ?
C27A C32A C34 128.2(14) . . ?
C33A C32A C34 97.4(12) . . ?
C31A C35A C36A 109.9(15) . . ?
C37A C35A C31A 102.5(19) . . ?
C37A C35A C36A 110(2) . . ?
C31 C35 C37 113.9(6) . . ?
C36 C35 C31 113.9(5) . . ?
C36 C35 C37 109.3(6) . . ?
N5 C38 N6 123.31(18) . . ?
N5 C38 N7 131.43(18) . . ?
N6 C38 N7 105.01(16) . . ?
C40 C39 N7 108.11(19) . . ?
C39 C40 N6 107.21(19) . . ?
C42 C41 N7 117.4(2) . . ?
C46 C41 N7 118.7(2) . . ?
C46 C41 C42 123.4(2) . . ?
C41 C42 C47 123.5(2) . . ?
C43 C42 C41 117.0(2) . . ?
C43 C42 C47 119.5(2) . . ?
C44 C43 C42 121.0(3) . . ?
C43 C44 C45 120.9(3) . . ?
C44 C45 C46 120.8(3) . . ?
C41 C46 C50 121.9(2) . . ?
C45 C46 C41 116.9(2) . . ?
C45 C46 C50 121.2(2) . . ?
C42 C47 C48 111.8(2) . . ?
C42 C47 C49 110.7(3) . . ?
C48 C47 C49 109.5(2) . . ?
C46 C50 C51 110.9(2) . . ?
C46 C50 C52 112.7(3) . . ?
C52 C50 C51 110.0(3) . . ?
C54 C53 N6 117.64(19) . . ?
C58 C53 N6 118.91(19) . . ?
C58 C53 C54 123.3(2) . . ?
C53 C54 C55 116.7(2) . . ?
C53 C54 C59 121.4(2) . . ?
C55 C54 C59 121.8(2) . . ?
C56 C55 C54 121.2(2) . . ?
C55 C56 C57 120.5(2) . . ?
C56 C57 C58 121.1(2) . . ?
C53 C58 C62 121.7(2) . . ?
C57 C58 C53 117.1(2) . . ?
C57 C58 C62 121.1(2) . . ?
C54 C59 C60 110.5(2) . . ?
C54 C59 C61 112.7(2) . . ?
C60 C59 C61 110.7(2) . . ?
C58 C62 C63 111.8(2) . . ?
C58 C62 C64 110.4(2) . . ?
C64 C62 C63 110.9(3) . . ?
C66 C65 C70 116.06(19) . . ?
C66 C65 B1 120.49(18) . . ?
C70 C65 B1 123.08(18) . . ?
C67 C66 C65 122.2(2) . . ?
C66 C67 C68 121.0(2) . . ?
C66 C67 C71 118.1(2) . . ?
C68 C67 C71 120.8(2) . . ?
C69 C68 C67 117.67(19) . . ?
C68 C69 C70 121.66(19) . . ?
C68 C69 C72 119.40(19) . . ?
C70 C69 C72 118.89(19) . . ?
C69 C70 C65 121.38(19) . . ?
F1 C71 F2 102.0(3) . . ?
F1 C71 C67 111.7(2) . . ?
F1A C71 F2A 106.5(10) . . ?
F1A C71 F3A 112.7(9) . . ?
F1A C71 C67 120.2(5) . . ?
F2A C71 F3A 101.2(10) . . ?
F2A C71 C67 108.6(5) . . ?
F2 C71 C67 112.3(2) . . ?
F3A C71 C67 106.0(5) . . ?
F3 C71 F1 107.8(3) . . ?
F3 C71 F2 106.7(3) . . ?
F3 C71 C67 115.4(2) . . ?
F4 C72 F5 105.4(2) . . ?
F4 C72 C69 112.5(2) . . ?
F5 C72 C69 112.13(19) . . ?
F6 C72 F4 107.5(2) . . ?
F6 C72 F5 105.9(2) . . ?
F6 C72 C69 112.91(19) . . ?
C74 C73 B1 121.71(19) . . ?
C78 C73 C74 116.5(2) . . ?
C78 C73 B1 121.43(19) . . ?
C75 C74 C73 121.5(2) . . ?
C74 C75 C79 121.0(2) . . ?
C76 C75 C74 121.3(2) . . ?
C76 C75 C79 117.7(2) . . ?
C77 C76 C75 118.0(2) . . ?
C76 C77 C78 121.4(2) . . ?
C76 C77 C80 119.4(2) . . ?
C78 C77 C80 119.1(3) . . ?
C77 C78 C73 121.2(2) . . ?
F7 C79 F8 104.7(3) . . ?
F7 C79 C75 113.7(2) . . ?
F8 C79 C75 112.2(2) . . ?
F9 C79 F7 106.3(2) . . ?
F9 C79 F8 106.6(3) . . ?
F9 C79 C75 112.6(3) . . ?
F10 C80 F12 102.6(3) . . ?
F10 C80 C77 113.7(3) . . ?
F11 C80 F10 108.4(4) . . ?
F11 C80 F12 104.2(4) . . ?
F11 C80 C77 113.2(3) . . ?
F12 C80 C77 113.9(3) . . ?
C82 C81 C86 116.7(2) . . ?
C82 C81 B1 121.3(2) . . ?
C86 C81 B1 121.73(19) . . ?
C83 C82 C81 121.4(2) . . ?
C82 C83 C87 119.0(2) . . ?
C84 C83 C82 121.4(2) . . ?
C84 C83 C87 119.6(2) . . ?
C83 C84 C85 118.0(2) . . ?
C84 C85 C86 121.5(2) . . ?
C84 C85 C88 119.4(2) . . ?
C86 C85 C88 119.0(2) . . ?
C85 C86 C81 120.9(2) . . ?
F13 C87 F14 105.3(3) . . ?
F13 C87 F15 108.0(3) . . ?
F13 C87 C83 112.5(2) . . ?
F14 C87 F15 105.5(2) . . ?
F14 C87 C83 112.4(3) . . ?
F15 C87 C83 112.6(2) . . ?
F16 C88 F17 105.3(3) . . ?
F16 C88 C85 113.6(2) . . ?
F17 C88 C85 111.4(2) . . ?
F18 C88 F16 105.4(3) . . ?
F18 C88 F17 107.2(3) . . ?
F18 C88 C85 113.3(2) . . ?
C90 C89 B1 123.55(19) . . ?
C94 C89 C90 116.2(2) . . ?
C94 C89 B1 119.93(18) . . ?
C91 C90 C89 121.7(2) . . ?
C90 C91 C95 119.0(2) . . ?
C92 C91 C90 121.4(2) . . ?
C92 C91 C95 119.6(2) . . ?
C91 C92 C93 117.7(2) . . ?
C92 C93 C94 121.3(2) . . ?
C92 C93 C96 120.9(2) . . ?
C94 C93 C96 117.9(2) . . ?
C93 C94 C89 121.7(2) . . ?
F19 C95 C91 111.6(2) . . ?
F20 C95 F19 107.1(2) . . ?
F20 C95 F21 107.1(2) . . ?
F20 C95 C91 112.7(2) . . ?
F21 C95 F19 105.1(2) . . ?
F21 C95 C91 112.7(2) . . ?
F22 C96 C93 112.9(2) . . ?
F23 C96 F22 105.4(2) . . ?
F23 C96 C93 111.8(2) . . ?
F24 C96 F22 107.5(2) . . ?
F24 C96 F23 106.7(2) . . ?
F24 C96 C93 112.1(2) . . ?
C65 B1 C73 113.90(16) . . ?
C65 B1 C89 110.57(16) . . ?
C73 B1 C89 102.94(16) . . ?
C81 B1 C65 103.50(16) . . ?
C81 B1 C73 113.34(17) . . ?
C81 B1 C89 112.90(16) . . ?
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 N1 1.6708(18) . ?
P1 N2 1.5682(17) . ?
P1 N5 1.5816(17) . ?
P1 C3 1.7627(19) . ?
O1 C1 1.375(2) . ?
O1 C4 1.384(2) . ?
N1 C1 1.261(3) . ?
N2 C11 1.298(2) . ?
N3 C11 1.368(2) . ?
N3 C12 1.388(3) . ?
N3 C14 1.441(3) . ?
N4 C11 1.369(2) . ?
N4 C13 1.397(3) . ?
N4 C26 1.433(3) . ?
N5 C38 1.309(2) . ?
N6 C38 1.366(2) . ?
N6 C40 1.388(3) . ?
N6 C53 1.441(3) . ?
N7 C38 1.377(3) . ?
N7 C39 1.393(3) . ?
N7 C41 1.443(3) . ?
C1 C2 1.501(3) . ?
C3 C4 1.336(3) . ?
C4 C5 1.477(3) . ?
C5 C6A 1.39(2) . ?
C5 C6 1.350(12) . ?
C5 C10A 1.415(10) . ?
C5 C10 1.412(7) . ?
C6A C7A 1.37(3) . ?
C6 C7 1.408(16) . ?
C7 C8 1.329(17) . ?
C7A C8A 1.43(3) . ?
C8 C9 1.416(14) . ?
C8A C9A 1.31(2) . ?
C9A C10A 1.396(14) . ?
C9 C10 1.393(7) . ?
C12 C13 1.336(3) . ?
C14 C15 1.402(3) . ?
C14 C19 1.380(3) . ?
C15 C16 1.396(4) . ?
C15 C20 1.533(4) . ?
C16 C17 1.375(5) . ?
C17 C18 1.367(5) . ?
C18 C19 1.402(3) . ?
C19 C23 1.519(4) . ?
C20 C21 1.510(4) . ?
C20 C22 1.524(5) . ?
C23 C24 1.524(4) . ?
C23 C25 1.526(5) . ?
C26 C27A 1.44(2) . ?
C26 C27 1.408(6) . ?
C26 C31A 1.545(19) . ?
C26 C31 1.366(7) . ?
C27A C28A 1.33(3) . ?
C27A C32A 1.51(2) . ?
C27 C28 1.395(7) . ?
C27 C32 1.524(7) . ?
C28A C29A 1.36(2) . ?
C28 C29 1.380(8) . ?
C29A C30A 1.33(3) . ?
C29 C30 1.371(9) . ?
C30 C31 1.389(10) . ?
C30A C31A 1.46(3) . ?
C31A C35A 1.42(2) . ?
C31 C35 1.534(8) . ?
C32 C33 1.531(6) . ?
C32 C34 1.534(5) . ?
C32A C33A 1.55(2) . ?
C32A C34 1.578(16) . ?
C35A C36A 1.48(2) . ?
C35A C37A 1.32(3) . ?
C35 C36 1.528(7) . ?
C35 C37 1.604(12) . ?
C39 C40 1.332(3) . ?
C41 C42 1.402(3) . ?
C41 C46 1.401(3) . ?
C42 C43 1.399(3) . ?
C42 C47 1.520(4) . ?
C43 C44 1.372(5) . ?
C44 C45 1.388(5) . ?
C45 C46 1.397(4) . ?
C46 C50 1.521(4) . ?
C47 C48 1.533(4) . ?
C47 C49 1.538(4) . ?
C50 C51 1.537(4) . ?
C50 C52 1.530(4) . ?
C53 C54 1.400(3) . ?
C53 C58 1.398(3) . ?
C54 C55 1.400(3) . ?
C54 C59 1.512(3) . ?
C55 C56 1.375(4) . ?
C56 C57 1.382(4) . ?
C57 C58 1.390(3) . ?
C58 C62 1.512(3) . ?
C59 C60 1.533(4) . ?
C59 C61 1.533(4) . ?
C62 C63 1.528(4) . ?
C62 C64 1.527(4) . ?
F1 C71 1.336(4) . ?
F1A C71 1.149(8) . ?
F2A C71 1.342(11) . ?
F2 C71 1.358(4) . ?
F3A C71 1.440(10) . ?
F3 C71 1.301(3) . ?
F4 C72 1.336(3) . ?
F5 C72 1.342(3) . ?
F6 C72 1.329(3) . ?
F7 C79 1.330(3) . ?
F8 C79 1.331(4) . ?
F9 C79 1.328(3) . ?
F10 C80 1.307(4) . ?
F11 C80 1.252(5) . ?
F12 C80 1.313(4) . ?
F13 C87 1.297(4) . ?
F14 C87 1.317(4) . ?
F15 C87 1.317(4) . ?
F16 C88 1.315(3) . ?
F17 C88 1.317(3) . ?
F18 C88 1.306(4) . ?
F19 C95 1.332(3) . ?
F20 C95 1.323(3) . ?
F21 C95 1.327(3) . ?
F22 C96 1.327(3) . ?
F23 C96 1.324(3) . ?
F24 C96 1.321(3) . ?
C65 C66 1.403(3) . ?
C65 C70 1.408(3) . ?
C65 B1 1.631(3) . ?
C66 C67 1.387(3) . ?
C67 C68 1.393(3) . ?
C67 C71 1.494(3) . ?
C68 C69 1.383(3) . ?
C69 C70 1.393(3) . ?
C69 C72 1.503(3) . ?
C73 C74 1.406(3) . ?
C73 C78 1.405(3) . ?
C73 B1 1.633(3) . ?
C74 C75 1.393(3) . ?
C75 C76 1.387(4) . ?
C75 C79 1.491(3) . ?
C76 C77 1.382(4) . ?
C77 C78 1.399(3) . ?
C77 C80 1.501(4) . ?
C81 C82 1.409(3) . ?
C81 C86 1.409(3) . ?
C81 B1 1.625(3) . ?
C82 C83 1.396(3) . ?
C83 C84 1.383(4) . ?
C83 C87 1.507(4) . ?
C84 C85 1.386(3) . ?
C85 C86 1.404(3) . ?
C85 C88 1.511(3) . ?
C89 C90 1.406(3) . ?
C89 C94 1.405(3) . ?
C89 B1 1.646(3) . ?
C90 C91 1.395(3) . ?
C91 C92 1.385(3) . ?
C91 C95 1.503(3) . ?
C92 C93 1.393(3) . ?
C93 C94 1.395(3) . ?
C93 C96 1.502(3) . ?
